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 3ixa_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1 I N 4.691 125.256 120.570 -0.009 0.000 2.821 1 I HA -0.046 4.088 4.170 -0.058 0.000 0.294 1 I C -0.145 176.026 176.117 0.091 0.000 1.210 1 I CA 1.006 62.302 61.300 -0.006 0.000 1.430 1 I CB 0.224 38.147 38.000 -0.129 0.000 1.356 1 I HN 0.606 nan 8.210 nan 0.000 0.563 2 Q N 7.405 127.274 119.800 0.115 0.000 2.274 2 Q HA 0.535 4.840 4.340 -0.058 0.000 0.268 2 Q C -1.140 174.981 176.000 0.202 0.000 1.015 2 Q CA -0.830 55.091 55.803 0.197 0.000 0.775 2 Q CB 2.588 31.416 28.738 0.150 0.000 1.256 2 Q HN 0.572 nan 8.270 nan 0.000 0.442 3 R N 0.909 121.582 120.500 0.287 0.000 2.670 3 R HA 0.527 4.832 4.340 -0.058 0.000 0.289 3 R C -0.698 175.731 176.300 0.215 0.000 0.965 3 R CA -0.766 55.465 56.100 0.218 0.000 0.899 3 R CB 1.912 32.326 30.300 0.191 0.000 1.173 3 R HN 0.406 nan 8.270 nan 0.000 0.456 4 T N 4.096 118.732 114.554 0.136 0.000 2.869 4 T HA 0.201 4.515 4.350 -0.058 0.000 0.295 4 T C -2.095 172.621 174.700 0.026 0.000 0.987 4 T CA -1.278 60.865 62.100 0.071 0.000 1.109 4 T CB 0.744 69.655 68.868 0.071 0.000 0.932 4 T HN 0.332 nan 8.240 nan 0.000 0.518 5 P HA 0.185 nan 4.420 nan 0.000 0.271 5 P C -0.648 176.652 177.300 -0.000 0.000 1.216 5 P CA -0.410 62.662 63.100 -0.047 0.000 0.771 5 P CB 0.638 32.150 31.700 -0.315 0.000 0.864 6 K N 3.335 123.763 120.400 0.048 0.000 2.248 6 K HA 0.429 4.714 4.320 -0.058 0.000 0.281 6 K C 0.021 176.646 176.600 0.042 0.000 1.054 6 K CA -0.464 55.851 56.287 0.046 0.000 0.903 6 K CB 0.491 33.030 32.500 0.065 0.000 1.077 6 K HN 0.433 nan 8.250 nan 0.000 0.474 7 I N 3.185 123.783 120.570 0.048 0.000 2.354 7 I HA 0.154 4.289 4.170 -0.058 0.000 0.292 7 I C -0.219 175.980 176.117 0.137 0.000 0.989 7 I CA -0.562 60.779 61.300 0.068 0.000 1.188 7 I CB 1.465 39.482 38.000 0.027 0.000 1.342 7 I HN 0.390 nan 8.210 nan 0.000 0.457 8 Q N 5.563 125.505 119.800 0.235 0.000 2.340 8 Q HA 0.673 4.978 4.340 -0.058 0.000 0.268 8 Q C -1.344 174.925 176.000 0.449 0.000 1.031 8 Q CA -0.909 55.086 55.803 0.320 0.000 0.804 8 Q CB 3.340 32.262 28.738 0.308 0.000 1.286 8 Q HN 0.396 nan 8.270 nan 0.000 0.448 9 V N 3.291 123.452 119.914 0.412 0.000 2.495 9 V HA 0.669 4.753 4.120 -0.058 0.000 0.298 9 V C -1.044 175.350 176.094 0.500 0.000 1.031 9 V CA -0.747 61.741 62.300 0.313 0.000 0.871 9 V CB 0.516 32.480 31.823 0.235 0.000 0.988 9 V HN 0.791 nan 8.190 nan 0.000 0.432 10 Y N 1.398 121.769 120.300 0.118 0.000 2.732 10 Y HA 0.697 5.211 4.550 -0.059 0.000 0.342 10 Y C -0.478 175.422 175.900 -0.001 0.000 1.203 10 Y CA -1.222 56.998 58.100 0.200 0.000 1.092 10 Y CB 0.812 39.376 38.460 0.173 0.000 1.345 10 Y HN 0.574 nan 8.280 nan 0.000 0.458 11 S N 1.316 117.183 115.700 0.279 0.000 2.578 11 S HA 0.427 4.862 4.470 -0.058 0.000 0.283 11 S C 0.861 175.562 174.600 0.169 0.000 1.195 11 S CA -0.448 57.828 58.200 0.125 0.000 1.050 11 S CB 2.140 65.541 63.200 0.336 0.000 1.012 11 S HN 1.051 nan 8.310 nan 0.000 0.511 12 R N 1.107 121.630 120.500 0.039 0.000 2.112 12 R HA -0.146 4.159 4.340 -0.058 0.000 0.242 12 R C 0.196 176.334 176.300 -0.270 0.000 1.137 12 R CA 1.639 57.654 56.100 -0.141 0.000 0.944 12 R CB -0.233 29.905 30.300 -0.269 0.000 0.857 12 R HN 0.793 nan 8.270 nan 0.000 0.435 13 H N -0.645 118.526 119.070 0.169 0.000 2.616 13 H HA 0.319 4.840 4.556 -0.058 0.000 0.353 13 H C -2.286 173.141 175.328 0.164 0.000 1.170 13 H CA -2.710 53.418 56.048 0.134 0.000 1.212 13 H CB 1.224 31.049 29.762 0.105 0.000 1.653 13 H HN 0.111 nan 8.280 nan 0.000 0.537 14 P HA -0.024 nan 4.420 nan 0.000 0.260 14 P C -0.414 177.018 177.300 0.220 0.000 1.172 14 P CA 0.100 63.324 63.100 0.208 0.000 0.760 14 P CB -0.005 31.781 31.700 0.143 0.000 0.773 15 A N 4.443 127.425 122.820 0.270 0.000 2.488 15 A HA 0.281 4.566 4.320 -0.058 0.000 0.249 15 A C 0.602 178.284 177.584 0.163 0.000 1.083 15 A CA -0.052 52.156 52.037 0.284 0.000 0.768 15 A CB -0.193 19.116 19.000 0.514 0.000 1.017 15 A HN 0.637 nan 8.150 nan 0.000 0.496 16 E N 2.687 122.947 120.200 0.101 0.000 2.308 16 E HA 0.301 4.616 4.350 -0.058 0.000 0.275 16 E C -1.386 175.231 176.600 0.028 0.000 0.890 16 E CA -1.194 55.242 56.400 0.060 0.000 0.754 16 E CB 0.936 30.659 29.700 0.039 0.000 1.207 16 E HN 0.498 nan 8.360 nan 0.000 0.426 17 N N 1.344 120.065 118.700 0.036 0.000 2.440 17 N HA 0.191 4.896 4.740 -0.058 0.000 0.265 17 N C 0.976 176.485 175.510 -0.002 0.000 1.239 17 N CA 1.534 54.599 53.050 0.025 0.000 0.909 17 N CB 1.011 39.521 38.487 0.040 0.000 1.066 17 N HN 0.980 nan 8.380 nan 0.000 0.474 18 G N 1.008 109.793 108.800 -0.024 0.000 2.194 18 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.236 18 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.236 18 G C 0.054 174.921 174.900 -0.055 0.000 0.987 18 G CA -0.028 45.052 45.100 -0.033 0.000 0.635 18 G HN 0.503 nan 8.290 nan 0.000 0.520 19 K N 1.491 121.847 120.400 -0.073 0.000 2.159 19 K HA 0.618 4.903 4.320 -0.058 0.000 0.266 19 K C 0.642 177.156 176.600 -0.144 0.000 0.975 19 K CA 0.232 56.469 56.287 -0.083 0.000 0.865 19 K CB 1.591 34.056 32.500 -0.058 0.000 1.087 19 K HN 0.445 nan 8.250 nan 0.000 0.446 20 S N 2.573 118.195 115.700 -0.129 0.000 2.549 20 S HA 0.204 4.639 4.470 -0.058 0.000 0.283 20 S C 0.144 174.673 174.600 -0.118 0.000 1.320 20 S CA -0.304 57.794 58.200 -0.171 0.000 1.058 20 S CB 0.439 63.562 63.200 -0.128 0.000 0.882 20 S HN 0.621 nan 8.310 nan 0.000 0.498 21 N N 0.938 119.528 118.700 -0.183 0.000 3.439 21 N HA 0.608 5.313 4.740 -0.058 0.000 0.343 21 N C -1.972 173.640 175.510 0.170 0.000 1.597 21 N CA -0.874 52.219 53.050 0.072 0.000 0.733 21 N CB 1.008 39.453 38.487 -0.069 0.000 1.973 21 N HN 0.626 nan 8.380 nan 0.000 0.646 22 F N 0.601 120.712 119.950 0.268 0.000 2.569 22 F HA 0.476 4.968 4.527 -0.058 0.000 0.312 22 F C -0.492 175.283 175.800 -0.042 0.000 1.109 22 F CA -0.744 57.357 58.000 0.168 0.000 0.919 22 F CB 1.682 40.704 39.000 0.036 0.000 1.211 22 F HN 0.205 nan 8.300 nan 0.000 0.446 23 L N 4.809 125.864 121.223 -0.280 0.000 2.282 23 L HA 0.582 4.887 4.340 -0.058 0.000 0.288 23 L C -1.060 175.547 176.870 -0.438 0.000 1.033 23 L CA -0.177 54.145 54.840 -0.863 0.000 0.807 23 L CB 0.593 41.690 42.059 -1.604 0.000 1.209 23 L HN 0.451 nan 8.230 nan 0.000 0.423 24 N N 3.544 121.925 118.700 -0.531 0.000 2.314 24 N HA 0.418 5.123 4.740 -0.058 0.000 0.304 24 N C -1.495 173.782 175.510 -0.388 0.000 1.073 24 N CA -0.327 52.438 53.050 -0.475 0.000 0.822 24 N CB 1.917 39.811 38.487 -0.989 0.000 1.280 24 N HN 0.636 nan 8.380 nan 0.000 0.489 25 c N 3.696 122.257 118.600 -0.064 0.000 2.321 25 c HA 0.416 4.950 4.570 -0.058 0.000 0.323 25 c C -0.914 173.353 174.090 0.295 0.000 1.191 25 c CA -0.744 55.635 56.329 0.084 0.000 1.455 25 c CB -1.486 41.052 42.510 0.048 0.000 2.083 25 c HN 0.650 nan 8.230 nan 0.000 0.442 26 Y N 6.246 126.704 120.300 0.264 0.000 2.326 26 Y HA 0.590 5.105 4.550 -0.057 0.000 0.337 26 Y C -0.074 175.988 175.900 0.269 0.000 1.023 26 Y CA -0.472 57.823 58.100 0.326 0.000 1.143 26 Y CB 1.289 39.998 38.460 0.415 0.000 1.183 26 Y HN 0.633 nan 8.280 nan 0.000 0.485 27 V N 3.604 123.475 119.914 -0.072 0.000 2.448 27 V HA 0.917 5.002 4.120 -0.058 0.000 0.295 27 V C -0.599 175.458 176.094 -0.062 0.000 1.025 27 V CA -0.345 61.909 62.300 -0.076 0.000 0.859 27 V CB 0.822 32.570 31.823 -0.125 0.000 0.988 27 V HN 0.845 nan 8.190 nan 0.000 0.431 28 S N 1.934 117.640 115.700 0.010 0.000 2.651 28 S HA 0.898 5.332 4.470 -0.058 0.000 0.279 28 S C 0.662 175.401 174.600 0.231 0.000 1.148 28 S CA -0.031 58.229 58.200 0.100 0.000 0.837 28 S CB 1.329 64.437 63.200 -0.154 0.000 1.138 28 S HN 2.624 nan 8.310 nan 0.000 0.478 29 G N 0.141 109.038 108.800 0.162 0.000 2.148 29 G HA2 -0.184 3.741 3.960 -0.058 0.000 0.254 29 G HA3 -0.184 3.741 3.960 -0.058 0.000 0.254 29 G C -0.219 174.792 174.900 0.184 0.000 0.981 29 G CA 0.486 45.667 45.100 0.135 0.000 0.670 29 G HN 1.637 nan 8.290 nan 0.000 0.528 30 F N -0.267 119.736 119.950 0.089 0.000 2.432 30 F HA 0.909 5.402 4.527 -0.056 0.000 0.329 30 F C 0.039 176.023 175.800 0.307 0.000 1.076 30 F CA -1.902 56.134 58.000 0.060 0.000 1.018 30 F CB 1.381 40.240 39.000 -0.235 0.000 1.201 30 F HN 0.168 nan 8.300 nan 0.000 0.489 31 H N 1.728 121.063 119.070 0.442 0.000 3.086 31 H HA 0.327 4.859 4.556 -0.040 0.000 0.353 31 H C -2.986 172.638 175.328 0.493 0.000 1.134 31 H CA -1.508 54.811 56.048 0.452 0.000 1.248 31 H CB 3.078 32.969 29.762 0.214 0.000 1.878 31 H HN 0.486 nan 8.280 nan 0.000 0.527 32 P HA 0.034 nan 4.420 nan 0.000 0.286 32 P C 0.668 178.093 177.300 0.208 0.000 1.293 32 P CA -0.064 63.147 63.100 0.184 0.000 0.770 32 P CB 0.869 32.652 31.700 0.139 0.000 1.206 33 S N -2.556 113.024 115.700 -0.200 0.000 2.470 33 S HA -0.018 4.417 4.470 -0.058 0.000 0.225 33 S C 0.482 175.087 174.600 0.009 0.000 1.006 33 S CA 0.247 58.179 58.200 -0.446 0.000 0.934 33 S CB -0.970 61.588 63.200 -1.071 0.000 0.778 33 S HN 0.298 nan 8.310 nan 0.000 0.517 34 D N 1.798 122.195 120.400 -0.005 0.000 2.412 34 D HA 0.426 5.030 4.640 -0.058 0.000 0.257 34 D C -0.544 175.785 176.300 0.049 0.000 1.217 34 D CA 0.643 54.637 54.000 -0.011 0.000 0.897 34 D CB 0.366 41.131 40.800 -0.059 0.000 1.132 34 D HN 0.451 nan 8.370 nan 0.000 0.493 35 I N 1.390 121.958 120.570 -0.004 0.000 2.841 35 I HA 0.221 4.356 4.170 -0.058 0.000 0.298 35 I C -1.288 174.751 176.117 -0.129 0.000 1.304 35 I CA -0.694 60.561 61.300 -0.076 0.000 1.019 35 I CB 1.862 39.663 38.000 -0.331 0.000 1.282 35 I HN 0.087 nan 8.210 nan 0.000 0.432 36 E N 5.398 125.501 120.200 -0.162 0.000 2.210 36 E HA 0.648 4.963 4.350 -0.058 0.000 0.266 36 E C -1.570 174.856 176.600 -0.290 0.000 0.883 36 E CA -0.626 55.663 56.400 -0.186 0.000 0.761 36 E CB 2.763 32.389 29.700 -0.123 0.000 1.156 36 E HN 0.267 nan 8.360 nan 0.000 0.412 37 V N 3.240 122.882 119.914 -0.453 0.000 2.569 37 V HA 0.377 4.462 4.120 -0.058 0.000 0.301 37 V C -1.084 174.704 176.094 -0.510 0.000 1.044 37 V CA -0.907 61.010 62.300 -0.638 0.000 0.874 37 V CB 1.903 32.959 31.823 -1.278 0.000 1.002 37 V HN 0.650 nan 8.190 nan 0.000 0.424 38 D N 3.911 124.138 120.400 -0.288 0.000 2.619 38 D HA 0.651 5.256 4.640 -0.058 0.000 0.241 38 D C -0.655 175.577 176.300 -0.114 0.000 1.087 38 D CA -0.308 53.598 54.000 -0.157 0.000 0.851 38 D CB 2.814 43.557 40.800 -0.095 0.000 1.474 38 D HN 0.301 nan 8.370 nan 0.000 0.478 39 L N 1.434 122.621 121.223 -0.061 0.000 2.309 39 L HA 0.512 4.817 4.340 -0.058 0.000 0.282 39 L C -0.413 176.456 176.870 -0.001 0.000 1.036 39 L CA -0.703 54.115 54.840 -0.036 0.000 0.806 39 L CB 1.021 43.054 42.059 -0.044 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.499 124.739 121.223 0.027 0.000 2.346 40 L HA 0.579 4.884 4.340 -0.058 0.000 0.274 40 L C -0.449 176.459 176.870 0.064 0.000 1.007 40 L CA -0.697 54.162 54.840 0.031 0.000 0.818 40 L CB 1.969 44.035 42.059 0.011 0.000 1.284 40 L HN 0.495 nan 8.230 nan 0.000 0.424 41 K N 3.033 123.433 120.400 0.000 0.000 2.450 41 K HA 0.299 4.584 4.320 -0.058 0.000 0.257 41 K C -0.402 176.104 176.600 -0.157 0.000 0.953 41 K CA -0.481 55.704 56.287 -0.169 0.000 0.844 41 K CB 0.732 33.203 32.500 -0.048 0.000 1.103 41 K HN 0.662 nan 8.250 nan 0.000 0.429 42 N N 3.212 121.789 118.700 -0.204 0.000 2.721 42 N HA -0.222 4.483 4.740 -0.058 0.000 0.249 42 N C 0.531 176.006 175.510 -0.058 0.000 1.072 42 N CA 1.547 54.531 53.050 -0.111 0.000 0.710 42 N CB -1.277 37.153 38.487 -0.096 0.000 0.993 42 N HN 1.120 nan 8.380 nan 0.000 0.547 43 G N -1.052 107.721 108.800 -0.045 0.000 2.184 43 G HA2 -0.327 3.598 3.960 -0.058 0.000 0.264 43 G HA3 -0.327 3.598 3.960 -0.058 0.000 0.264 43 G C -0.221 174.668 174.900 -0.020 0.000 0.975 43 G CA 0.651 45.737 45.100 -0.023 0.000 0.642 43 G HN 0.565 nan 8.290 nan 0.000 0.536 44 E N 0.298 120.484 120.200 -0.023 0.000 2.197 44 E HA 0.355 4.670 4.350 -0.058 0.000 0.281 44 E C 0.482 177.079 176.600 -0.006 0.000 0.995 44 E CA -0.891 55.501 56.400 -0.014 0.000 0.808 44 E CB 1.280 30.973 29.700 -0.013 0.000 1.093 44 E HN 0.285 nan 8.360 nan 0.000 0.394 45 R N 3.074 123.570 120.500 -0.006 0.000 2.480 45 R HA 0.050 4.355 4.340 -0.058 0.000 0.303 45 R C -0.098 176.205 176.300 0.006 0.000 0.985 45 R CA 0.044 56.142 56.100 -0.005 0.000 1.051 45 R CB 0.107 30.401 30.300 -0.010 0.000 0.935 45 R HN 0.466 nan 8.270 nan 0.000 0.410 46 I N 4.957 125.535 120.570 0.014 0.000 2.452 46 I HA -0.050 4.085 4.170 -0.058 0.000 0.287 46 I C 1.152 177.277 176.117 0.014 0.000 1.079 46 I CA 0.358 61.671 61.300 0.022 0.000 1.387 46 I CB 1.237 39.256 38.000 0.032 0.000 1.404 46 I HN 0.698 nan 8.210 nan 0.000 0.522 47 E N 5.269 125.477 120.200 0.012 0.000 2.170 47 E HA -0.068 4.246 4.350 -0.058 0.000 0.191 47 E C 0.287 176.891 176.600 0.007 0.000 0.981 47 E CA 0.525 56.931 56.400 0.010 0.000 0.830 47 E CB 0.145 29.850 29.700 0.008 0.000 0.775 47 E HN 0.470 nan 8.360 nan 0.000 0.470 48 K N 1.791 122.191 120.400 0.001 0.000 2.187 48 K HA 0.220 4.505 4.320 -0.058 0.000 0.242 48 K C -0.681 175.901 176.600 -0.030 0.000 1.179 48 K CA -0.046 56.233 56.287 -0.013 0.000 1.097 48 K CB 0.496 32.989 32.500 -0.012 0.000 1.634 48 K HN -0.159 nan 8.250 nan 0.000 0.335 49 V N 2.699 122.595 119.914 -0.030 0.000 2.409 49 V HA 0.185 4.270 4.120 -0.058 0.000 0.290 49 V C -0.078 175.934 176.094 -0.137 0.000 1.017 49 V CA -0.809 61.461 62.300 -0.050 0.000 0.841 49 V CB 1.463 33.316 31.823 0.050 0.000 1.003 49 V HN 0.547 nan 8.190 nan 0.000 0.426 50 E N 3.381 123.343 120.200 -0.398 0.000 2.314 50 E HA 0.601 4.915 4.350 -0.058 0.000 0.262 50 E C -0.895 175.286 176.600 -0.698 0.000 1.093 50 E CA -0.604 55.431 56.400 -0.609 0.000 0.908 50 E CB 1.493 30.703 29.700 -0.816 0.000 1.091 50 E HN 0.941 nan 8.360 nan 0.000 0.425 51 H N -2.475 116.258 119.070 -0.562 0.000 2.895 51 H HA 0.376 4.897 4.556 -0.058 0.000 0.373 51 H C -0.652 174.583 175.328 -0.156 0.000 1.174 51 H CA -1.064 54.658 56.048 -0.543 0.000 1.144 51 H CB 0.925 29.974 29.762 -1.188 0.000 1.793 51 H HN 0.428 nan 8.280 nan 0.000 0.551 52 S N 1.030 116.803 115.700 0.122 0.000 2.580 52 S HA 0.049 4.484 4.470 -0.058 0.000 0.266 52 S C -0.284 174.394 174.600 0.129 0.000 1.354 52 S CA -0.629 57.662 58.200 0.151 0.000 1.008 52 S CB 0.311 63.648 63.200 0.230 0.000 0.898 52 S HN 0.688 nan 8.310 nan 0.000 0.555 53 D N 1.179 121.628 120.400 0.080 0.000 2.348 53 D HA 0.163 4.768 4.640 -0.058 0.000 0.253 53 D C 0.155 176.491 176.300 0.060 0.000 1.161 53 D CA -0.339 53.700 54.000 0.066 0.000 0.876 53 D CB 0.467 41.285 40.800 0.030 0.000 1.160 53 D HN 0.517 nan 8.370 nan 0.000 0.459 54 L N 2.468 123.730 121.223 0.066 0.000 2.667 54 L HA -0.047 4.258 4.340 -0.058 0.000 0.278 54 L C 0.217 177.079 176.870 -0.012 0.000 1.217 54 L CA 1.074 55.932 54.840 0.029 0.000 0.935 54 L CB -0.153 41.913 42.059 0.012 0.000 1.193 54 L HN 0.283 nan 8.230 nan 0.000 0.493 55 S N 3.923 119.506 115.700 -0.194 0.000 2.732 55 S HA 0.908 5.343 4.470 -0.058 0.000 0.293 55 S C -1.045 173.281 174.600 -0.456 0.000 1.159 55 S CA -0.439 57.512 58.200 -0.415 0.000 0.847 55 S CB 0.958 63.796 63.200 -0.603 0.000 1.169 55 S HN 0.540 nan 8.310 nan 0.000 0.501 56 F N -0.767 118.967 119.950 -0.361 0.000 2.662 56 F HA 0.826 5.326 4.527 -0.045 0.000 0.312 56 F C -0.287 175.537 175.800 0.040 0.000 1.113 56 F CA -0.941 56.921 58.000 -0.229 0.000 0.951 56 F CB 0.841 39.626 39.000 -0.359 0.000 1.344 56 F HN 0.390 nan 8.300 nan 0.000 0.462 57 S N 0.428 116.303 115.700 0.292 0.000 2.713 57 S HA 0.323 4.758 4.470 -0.058 0.000 0.277 57 S C 0.913 175.502 174.600 -0.018 0.000 1.168 57 S CA -0.923 57.360 58.200 0.140 0.000 0.994 57 S CB 1.361 64.618 63.200 0.096 0.000 1.054 57 S HN 0.688 nan 8.310 nan 0.000 0.555 58 K N 0.961 121.278 120.400 -0.138 0.000 2.152 58 K HA -0.160 4.125 4.320 -0.058 0.000 0.206 58 K C 0.895 177.183 176.600 -0.520 0.000 1.048 58 K CA 1.621 57.717 56.287 -0.318 0.000 0.933 58 K CB -0.366 32.012 32.500 -0.204 0.000 0.721 58 K HN 0.665 nan 8.250 nan 0.000 0.447 59 D N -2.011 118.209 120.400 -0.300 0.000 2.319 59 D HA -0.124 4.481 4.640 -0.058 0.000 0.230 59 D C -0.044 176.191 176.300 -0.107 0.000 1.094 59 D CA -0.003 53.867 54.000 -0.217 0.000 0.856 59 D CB -0.487 40.279 40.800 -0.056 0.000 0.915 59 D HN 0.341 nan 8.370 nan 0.000 0.517 60 W N -0.079 121.174 121.300 -0.079 0.000 1.619 60 W HA -0.274 4.367 4.660 -0.032 0.000 0.250 60 W C 0.257 176.532 176.519 -0.405 0.000 1.014 60 W CA 0.441 57.606 57.345 -0.300 0.000 0.427 60 W CB -2.422 26.823 29.460 -0.358 0.000 2.027 60 W HN 0.204 nan 8.180 nan 0.000 1.216 61 S N 0.688 116.351 115.700 -0.063 0.000 2.562 61 S HA 0.675 5.110 4.470 -0.058 0.000 0.275 61 S C -0.166 174.269 174.600 -0.275 0.000 1.281 61 S CA -0.791 57.328 58.200 -0.136 0.000 1.045 61 S CB 0.963 64.171 63.200 0.014 0.000 0.962 61 S HN 0.057 nan 8.310 nan 0.000 0.503 62 F N 1.710 121.440 119.950 -0.366 0.000 2.406 62 F HA 0.514 5.008 4.527 -0.055 0.000 0.327 62 F C 0.313 175.776 175.800 -0.562 0.000 1.153 62 F CA -0.486 57.129 58.000 -0.642 0.000 1.218 62 F CB 0.541 38.838 39.000 -1.172 0.000 1.215 62 F HN 0.757 nan 8.300 nan 0.000 0.570 63 Y N -0.667 119.614 120.300 -0.032 0.000 2.534 63 Y HA 0.828 5.342 4.550 -0.060 0.000 0.345 63 Y C -1.966 174.099 175.900 0.275 0.000 1.031 63 Y CA -1.823 56.338 58.100 0.103 0.000 1.022 63 Y CB 1.109 39.595 38.460 0.044 0.000 1.292 63 Y HN 0.453 nan 8.280 nan 0.000 0.459 64 L N 3.574 125.095 121.223 0.497 0.000 2.434 64 L HA 0.547 4.852 4.340 -0.058 0.000 0.260 64 L C -1.612 175.577 176.870 0.532 0.000 0.983 64 L CA -1.142 53.974 54.840 0.460 0.000 0.820 64 L CB 2.603 44.935 42.059 0.455 0.000 1.361 64 L HN 0.757 nan 8.230 nan 0.000 0.410 65 L N 2.083 123.614 121.223 0.513 0.000 2.313 65 L HA 0.510 4.815 4.340 -0.058 0.000 0.283 65 L C -1.350 175.753 176.870 0.387 0.000 1.013 65 L CA 0.126 55.284 54.840 0.530 0.000 0.816 65 L CB 0.995 43.318 42.059 0.440 0.000 1.236 65 L HN 0.288 nan 8.230 nan 0.000 0.419 66 Y N 5.356 125.825 120.300 0.281 0.000 2.361 66 Y HA 0.591 5.105 4.550 -0.060 0.000 0.332 66 Y C -0.648 175.369 175.900 0.195 0.000 1.101 66 Y CA -0.236 57.974 58.100 0.183 0.000 1.137 66 Y CB 1.450 39.948 38.460 0.063 0.000 1.207 66 Y HN 0.631 nan 8.280 nan 0.000 0.463 67 Y N -0.712 119.663 120.300 0.125 0.000 2.581 67 Y HA 0.768 5.283 4.550 -0.059 0.000 0.337 67 Y C -1.048 174.907 175.900 0.092 0.000 1.108 67 Y CA -1.132 57.008 58.100 0.067 0.000 1.033 67 Y CB 1.999 40.500 38.460 0.068 0.000 1.318 67 Y HN 0.508 nan 8.280 nan 0.000 0.459 68 T N 1.339 116.012 114.554 0.198 0.000 3.012 68 T HA 0.230 4.545 4.350 -0.058 0.000 0.330 68 T C -1.629 173.023 174.700 -0.080 0.000 1.321 68 T CA -0.681 61.444 62.100 0.041 0.000 1.067 68 T CB 1.582 70.414 68.868 -0.060 0.000 1.235 68 T HN 0.818 nan 8.240 nan 0.000 0.479 69 E N 2.435 122.458 120.200 -0.295 0.000 2.360 69 E HA 0.467 4.782 4.350 -0.058 0.000 0.269 69 E C -0.757 175.764 176.600 -0.132 0.000 1.022 69 E CA 0.063 56.123 56.400 -0.567 0.000 0.887 69 E CB 0.528 29.910 29.700 -0.530 0.000 0.990 69 E HN 0.440 nan 8.360 nan 0.000 0.426 70 F N -0.930 118.781 119.950 -0.399 0.000 2.668 70 F HA 0.427 4.920 4.527 -0.058 0.000 0.309 70 F C -1.106 174.565 175.800 -0.214 0.000 1.117 70 F CA -1.261 56.566 58.000 -0.289 0.000 0.951 70 F CB 1.178 39.911 39.000 -0.444 0.000 1.323 70 F HN 0.010 nan 8.300 nan 0.000 0.451 71 T N 4.382 118.716 114.554 -0.367 0.000 2.842 71 T HA 0.454 4.769 4.350 -0.058 0.000 0.308 71 T C -2.775 171.699 174.700 -0.376 0.000 1.041 71 T CA -1.142 60.706 62.100 -0.419 0.000 0.964 71 T CB 1.079 69.844 68.868 -0.171 0.000 0.972 71 T HN 0.445 nan 8.240 nan 0.000 0.460 72 P HA 0.229 nan 4.420 nan 0.000 0.271 72 P C -0.138 177.193 177.300 0.051 0.000 1.216 72 P CA -0.152 62.885 63.100 -0.106 0.000 0.776 72 P CB 0.685 32.372 31.700 -0.022 0.000 0.881 73 T N -1.938 112.722 114.554 0.177 0.000 2.858 73 T HA 0.284 4.598 4.350 -0.058 0.000 0.285 73 T C 1.095 175.886 174.700 0.151 0.000 1.052 73 T CA -0.513 61.660 62.100 0.123 0.000 1.009 73 T CB 1.609 70.537 68.868 0.100 0.000 1.241 73 T HN 0.291 nan 8.240 nan 0.000 0.542 74 E N 0.448 120.705 120.200 0.096 0.000 2.077 74 E HA -0.099 4.216 4.350 -0.058 0.000 0.193 74 E C 1.905 178.553 176.600 0.081 0.000 0.989 74 E CA 1.471 57.917 56.400 0.077 0.000 0.800 74 E CB -0.051 29.677 29.700 0.046 0.000 0.746 74 E HN 0.600 nan 8.360 nan 0.000 0.452 75 K N 0.103 120.547 120.400 0.074 0.000 2.211 75 K HA -0.011 4.274 4.320 -0.058 0.000 0.201 75 K C -0.349 176.281 176.600 0.050 0.000 1.052 75 K CA 0.307 56.625 56.287 0.051 0.000 0.973 75 K CB 0.156 32.676 32.500 0.032 0.000 0.766 75 K HN 0.150 nan 8.250 nan 0.000 0.466 76 D N 2.826 123.273 120.400 0.077 0.000 2.417 76 D HA 0.010 4.615 4.640 -0.058 0.000 0.250 76 D C -0.340 175.948 176.300 -0.020 0.000 1.166 76 D CA 0.606 54.597 54.000 -0.014 0.000 0.881 76 D CB 0.811 41.605 40.800 -0.010 0.000 1.164 76 D HN 0.115 nan 8.370 nan 0.000 0.467 77 E N 2.003 122.112 120.200 -0.151 0.000 2.175 77 E HA 0.291 4.606 4.350 -0.058 0.000 0.278 77 E C -0.620 175.848 176.600 -0.221 0.000 0.969 77 E CA -0.560 55.816 56.400 -0.039 0.000 0.796 77 E CB 1.178 30.873 29.700 -0.009 0.000 1.104 77 E HN 0.357 nan 8.360 nan 0.000 0.395 78 Y N 0.545 121.013 120.300 0.280 0.000 2.549 78 Y HA 0.681 5.196 4.550 -0.059 0.000 0.339 78 Y C 0.217 176.220 175.900 0.173 0.000 1.053 78 Y CA -0.708 57.496 58.100 0.174 0.000 1.105 78 Y CB 2.200 40.687 38.460 0.045 0.000 1.258 78 Y HN 0.616 nan 8.280 nan 0.000 0.478 79 A N 0.290 123.248 122.820 0.229 0.000 2.586 79 A HA 0.669 4.954 4.320 -0.058 0.000 0.290 79 A C -1.951 175.673 177.584 0.066 0.000 1.086 79 A CA -0.748 51.374 52.037 0.142 0.000 0.665 79 A CB 1.091 20.146 19.000 0.093 0.000 1.279 79 A HN 0.839 nan 8.150 nan 0.000 0.423 80 c N 0.536 119.160 118.600 0.040 0.000 2.441 80 c HA 0.863 5.398 4.570 -0.058 0.000 0.318 80 c C -0.188 173.884 174.090 -0.030 0.000 1.222 80 c CA -0.444 55.876 56.329 -0.014 0.000 1.474 80 c CB 0.790 43.294 42.510 -0.011 0.000 2.125 80 c HN 0.929 nan 8.230 nan 0.000 0.479 81 R N 4.469 124.928 120.500 -0.069 0.000 2.393 81 R HA 0.775 5.080 4.340 -0.058 0.000 0.315 81 R C -1.718 174.511 176.300 -0.119 0.000 0.952 81 R CA -0.332 55.725 56.100 -0.071 0.000 0.842 81 R CB 1.451 31.716 30.300 -0.058 0.000 1.163 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.413 124.263 119.914 -0.107 0.000 2.540 82 V HA 0.399 4.484 4.120 -0.058 0.000 0.302 82 V C -0.606 175.426 176.094 -0.103 0.000 1.035 82 V CA -0.916 61.296 62.300 -0.145 0.000 0.873 82 V CB 1.767 33.498 31.823 -0.154 0.000 0.992 82 V HN 0.730 nan 8.190 nan 0.000 0.428 83 N N 2.490 121.126 118.700 -0.106 0.000 2.272 83 N HA 0.583 5.288 4.740 -0.058 0.000 0.305 83 N C -1.259 174.248 175.510 -0.004 0.000 1.103 83 N CA -0.425 52.594 53.050 -0.051 0.000 0.791 83 N CB 1.765 40.220 38.487 -0.054 0.000 1.356 83 N HN 0.907 nan 8.380 nan 0.000 0.486 84 H N 1.339 120.351 119.070 -0.097 0.000 3.060 84 H HA 0.106 4.625 4.556 -0.061 0.000 0.330 84 H C -0.020 175.288 175.328 -0.032 0.000 1.305 84 H CA -0.461 55.537 56.048 -0.083 0.000 1.209 84 H CB 1.355 31.051 29.762 -0.109 0.000 1.913 84 H HN 0.275 nan 8.280 nan 0.000 0.534 85 V N 2.948 122.586 119.914 -0.460 0.000 2.380 85 V HA -0.248 3.837 4.120 -0.058 0.000 0.251 85 V C 2.260 178.325 176.094 -0.049 0.000 1.063 85 V CA 3.306 65.463 62.300 -0.238 0.000 1.055 85 V CB -0.673 30.983 31.823 -0.278 0.000 0.657 85 V HN 0.920 nan 8.190 nan 0.000 0.455 86 T N -1.843 112.771 114.554 0.101 0.000 3.077 86 T HA 0.028 4.343 4.350 -0.058 0.000 0.269 86 T C 0.506 175.273 174.700 0.111 0.000 1.146 86 T CA 0.577 62.778 62.100 0.167 0.000 1.091 86 T CB -0.594 68.446 68.868 0.288 0.000 0.892 86 T HN 0.395 nan 8.240 nan 0.000 0.533 87 L N 2.039 123.314 121.223 0.087 0.000 2.325 87 L HA 0.407 4.712 4.340 -0.058 0.000 0.281 87 L C 1.462 178.346 176.870 0.024 0.000 1.004 87 L CA -0.657 54.214 54.840 0.051 0.000 0.823 87 L CB 1.920 44.006 42.059 0.046 0.000 1.236 87 L HN 0.146 nan 8.230 nan 0.000 0.415 88 S N 1.801 117.512 115.700 0.018 0.000 2.481 88 S HA -0.054 4.381 4.470 -0.058 0.000 0.231 88 S C 0.423 175.024 174.600 0.002 0.000 0.996 88 S CA 0.301 58.506 58.200 0.008 0.000 0.942 88 S CB -0.113 63.093 63.200 0.009 0.000 0.768 88 S HN 0.741 nan 8.310 nan 0.000 0.520 89 Q N -0.622 119.179 119.800 0.002 0.000 2.462 89 Q HA 0.637 4.942 4.340 -0.058 0.000 0.285 89 Q C -3.450 172.546 176.000 -0.007 0.000 1.035 89 Q CA -2.617 53.183 55.803 -0.004 0.000 0.799 89 Q CB 0.645 29.381 28.738 -0.003 0.000 1.452 89 Q HN -0.040 nan 8.270 nan 0.000 0.404 90 P HA 0.036 nan 4.420 nan 0.000 0.265 90 P C -1.253 176.036 177.300 -0.017 0.000 1.193 90 P CA 0.009 63.095 63.100 -0.023 0.000 0.765 90 P CB 0.484 32.165 31.700 -0.032 0.000 0.823 91 K N 3.301 123.688 120.400 -0.021 0.000 2.211 91 K HA 0.439 4.723 4.320 -0.058 0.000 0.275 91 K C -0.725 175.867 176.600 -0.014 0.000 1.024 91 K CA -0.485 55.795 56.287 -0.012 0.000 0.887 91 K CB 0.271 32.765 32.500 -0.011 0.000 1.084 91 K HN 0.363 nan 8.250 nan 0.000 0.463 92 I N 5.004 125.573 120.570 -0.001 0.000 2.330 92 I HA 0.203 4.338 4.170 -0.058 0.000 0.289 92 I C -0.844 175.289 176.117 0.026 0.000 1.001 92 I CA -1.013 60.291 61.300 0.007 0.000 1.193 92 I CB 1.757 39.763 38.000 0.009 0.000 1.345 92 I HN 0.283 nan 8.210 nan 0.000 0.461 93 V N 7.084 127.021 119.914 0.039 0.000 2.384 93 V HA 0.313 4.398 4.120 -0.058 0.000 0.287 93 V C 0.179 176.335 176.094 0.103 0.000 1.020 93 V CA -0.946 61.395 62.300 0.068 0.000 0.850 93 V CB 1.331 33.201 31.823 0.077 0.000 0.987 93 V HN 0.621 nan 8.190 nan 0.000 0.436 94 K N 3.160 123.627 120.400 0.112 0.000 2.185 94 K HA 0.206 4.491 4.320 -0.058 0.000 0.271 94 K C -0.526 176.219 176.600 0.241 0.000 1.013 94 K CA -0.493 55.886 56.287 0.153 0.000 0.943 94 K CB 1.182 33.745 32.500 0.104 0.000 0.998 94 K HN 0.678 nan 8.250 nan 0.000 0.468 95 W N 3.705 125.063 121.300 0.096 0.000 2.303 95 W HA 0.033 4.658 4.660 -0.059 0.000 0.318 95 W C -0.509 176.081 176.519 0.117 0.000 1.362 95 W CA -0.066 57.347 57.345 0.115 0.000 1.234 95 W CB 0.390 29.934 29.460 0.140 0.000 1.248 95 W HN 0.423 nan 8.180 nan 0.000 0.546 96 D N 6.047 126.310 120.400 -0.229 0.000 2.462 96 D HA 0.140 4.745 4.640 -0.058 0.000 0.245 96 D C 1.375 177.335 176.300 -0.567 0.000 1.122 96 D CA -0.455 53.331 54.000 -0.357 0.000 0.864 96 D CB 0.971 41.705 40.800 -0.110 0.000 1.098 96 D HN 0.642 nan 8.370 nan 0.000 0.541 97 R N 2.627 122.596 120.500 -0.885 0.000 2.090 97 R HA -0.030 4.275 4.340 -0.058 0.000 0.228 97 R C 0.256 176.426 176.300 -0.216 0.000 1.110 97 R CA 0.757 56.460 56.100 -0.661 0.000 0.973 97 R CB -0.074 29.772 30.300 -0.757 0.000 0.869 97 R HN 0.257 nan 8.270 nan 0.000 0.440 98 D N 1.052 121.337 120.400 -0.191 0.000 2.352 98 D HA 0.042 4.647 4.640 -0.058 0.000 0.232 98 D C 0.671 176.942 176.300 -0.047 0.000 1.055 98 D CA 0.311 54.258 54.000 -0.089 0.000 0.891 98 D CB 0.092 40.841 40.800 -0.084 0.000 0.897 98 D HN 0.321 nan 8.370 nan 0.000 0.529 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.445 4.480 -0.058 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.606 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411