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 2pye_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.309 55.300 0.016 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 2.387 122.968 120.570 0.018 0.000 2.466 1 I HA 0.481 4.651 4.170 0.000 0.000 0.279 1 I C -1.259 174.897 176.117 0.066 0.000 1.033 1 I CA -0.069 61.236 61.300 0.008 0.000 1.123 1 I CB 1.236 39.200 38.000 -0.060 0.000 1.237 1 I HN 0.477 nan 8.210 nan 0.000 0.460 2 Q N 6.274 126.138 119.800 0.108 0.000 2.353 2 Q HA 0.664 5.004 4.340 0.000 0.000 0.268 2 Q C -0.574 175.541 176.000 0.190 0.000 1.045 2 Q CA -0.911 55.010 55.803 0.197 0.000 0.811 2 Q CB 3.242 32.088 28.738 0.181 0.000 1.305 2 Q HN 0.548 nan 8.270 nan 0.000 0.447 3 R N -0.109 120.548 120.500 0.262 0.000 2.532 3 R HA 0.484 4.824 4.340 0.000 0.000 0.297 3 R C -0.623 175.799 176.300 0.204 0.000 0.984 3 R CA -0.763 55.457 56.100 0.200 0.000 0.884 3 R CB 1.571 31.964 30.300 0.154 0.000 1.182 3 R HN 0.380 nan 8.270 nan 0.000 0.442 4 T N 4.167 118.802 114.554 0.135 0.000 2.916 4 T HA 0.215 4.565 4.350 0.000 0.000 0.303 4 T C -1.808 172.911 174.700 0.031 0.000 1.025 4 T CA -1.227 60.909 62.100 0.061 0.000 1.142 4 T CB 0.496 69.403 68.868 0.064 0.000 0.947 4 T HN 0.503 nan 8.240 nan 0.000 0.544 5 P HA 0.259 nan 4.420 nan 0.000 0.272 5 P C -0.784 176.523 177.300 0.011 0.000 1.223 5 P CA -0.348 62.748 63.100 -0.007 0.000 0.784 5 P CB 0.663 32.188 31.700 -0.293 0.000 0.923 6 K N 1.854 122.291 120.400 0.060 0.000 2.130 6 K HA 0.608 4.928 4.320 0.000 0.000 0.268 6 K C -0.090 176.535 176.600 0.041 0.000 0.983 6 K CA -0.669 55.651 56.287 0.055 0.000 0.893 6 K CB 1.036 33.584 32.500 0.080 0.000 1.066 6 K HN 0.437 nan 8.250 nan 0.000 0.450 7 I N 1.907 122.510 120.570 0.056 0.000 2.647 7 I HA 0.260 4.430 4.170 0.000 0.000 0.295 7 I C -0.802 175.403 176.117 0.147 0.000 1.078 7 I CA -0.827 60.518 61.300 0.075 0.000 1.048 7 I CB 2.229 40.249 38.000 0.032 0.000 1.239 7 I HN 0.423 nan 8.210 nan 0.000 0.421 8 Q N 4.656 124.598 119.800 0.235 0.000 2.271 8 Q HA 0.545 4.885 4.340 0.000 0.000 0.268 8 Q C -1.556 174.682 176.000 0.397 0.000 1.021 8 Q CA -0.720 55.281 55.803 0.329 0.000 0.802 8 Q CB 3.506 32.483 28.738 0.398 0.000 1.282 8 Q HN 0.369 nan 8.270 nan 0.000 0.431 9 V N 3.361 123.488 119.914 0.355 0.000 2.483 9 V HA 0.699 4.819 4.120 0.000 0.000 0.295 9 V C -0.844 175.553 176.094 0.505 0.000 1.035 9 V CA -0.520 61.942 62.300 0.269 0.000 0.896 9 V CB 0.550 32.515 31.823 0.238 0.000 0.986 9 V HN 0.796 nan 8.190 nan 0.000 0.447 10 Y N 1.154 121.605 120.300 0.252 0.000 2.852 10 Y HA 0.700 5.250 4.550 0.000 0.000 0.350 10 Y C -0.490 175.472 175.900 0.104 0.000 1.272 10 Y CA -1.171 57.129 58.100 0.334 0.000 1.086 10 Y CB 0.818 39.420 38.460 0.237 0.000 1.408 10 Y HN 0.565 nan 8.280 nan 0.000 0.447 11 S N 0.568 116.508 115.700 0.401 0.000 2.593 11 S HA 0.477 4.947 4.470 0.000 0.000 0.297 11 S C 0.625 175.385 174.600 0.268 0.000 1.112 11 S CA -0.535 57.805 58.200 0.234 0.000 1.043 11 S CB 2.307 65.742 63.200 0.392 0.000 1.054 11 S HN 1.023 nan 8.310 nan 0.000 0.516 12 R N 0.686 121.261 120.500 0.124 0.000 2.073 12 R HA -0.055 4.285 4.340 0.000 0.000 0.234 12 R C 0.109 176.303 176.300 -0.177 0.000 1.134 12 R CA 1.245 57.299 56.100 -0.077 0.000 0.952 12 R CB -0.173 29.969 30.300 -0.263 0.000 0.850 12 R HN 0.776 nan 8.270 nan 0.000 0.433 13 H N -0.422 118.763 119.070 0.192 0.000 2.616 13 H HA 0.343 4.899 4.556 0.000 0.000 0.353 13 H C -2.301 173.125 175.328 0.162 0.000 1.170 13 H CA -2.849 53.286 56.048 0.145 0.000 1.212 13 H CB 1.108 30.939 29.762 0.116 0.000 1.653 13 H HN 0.043 nan 8.280 nan 0.000 0.537 14 P HA 0.005 nan 4.420 nan 0.000 0.264 14 P C -0.536 176.887 177.300 0.205 0.000 1.183 14 P CA 0.054 63.276 63.100 0.202 0.000 0.763 14 P CB 0.273 32.056 31.700 0.139 0.000 0.807 15 A N 3.811 126.778 122.820 0.245 0.000 2.488 15 A HA 0.217 4.537 4.320 0.000 0.000 0.249 15 A C 0.083 177.751 177.584 0.140 0.000 1.083 15 A CA 0.127 52.309 52.037 0.242 0.000 0.768 15 A CB -0.193 19.082 19.000 0.458 0.000 1.017 15 A HN 0.568 nan 8.150 nan 0.000 0.496 16 E N 2.616 122.861 120.200 0.074 0.000 2.302 16 E HA 0.143 4.493 4.350 0.000 0.000 0.263 16 E C -1.205 175.397 176.600 0.004 0.000 0.897 16 E CA -1.009 55.415 56.400 0.039 0.000 0.809 16 E CB 1.130 30.842 29.700 0.020 0.000 1.270 16 E HN 0.708 nan 8.360 nan 0.000 0.410 17 N N 1.243 119.958 118.700 0.025 0.000 2.292 17 N HA 0.007 4.747 4.740 0.000 0.000 0.258 17 N C 1.164 176.663 175.510 -0.019 0.000 1.261 17 N CA 1.637 54.693 53.050 0.011 0.000 0.845 17 N CB 0.707 39.216 38.487 0.038 0.000 1.064 17 N HN 0.941 nan 8.380 nan 0.000 0.471 18 G N 0.757 109.532 108.800 -0.042 0.000 2.179 18 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 18 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 18 G C -0.080 174.778 174.900 -0.070 0.000 0.977 18 G CA 0.277 45.349 45.100 -0.047 0.000 0.641 18 G HN 0.567 nan 8.290 nan 0.000 0.533 19 K N 0.463 120.805 120.400 -0.097 0.000 2.207 19 K HA 0.597 4.917 4.320 0.000 0.000 0.255 19 K C 0.135 176.632 176.600 -0.171 0.000 0.941 19 K CA -0.356 55.869 56.287 -0.104 0.000 0.825 19 K CB 1.897 34.353 32.500 -0.073 0.000 1.119 19 K HN 0.117 nan 8.250 nan 0.000 0.430 20 S N 1.531 117.139 115.700 -0.153 0.000 2.576 20 S HA 0.139 4.609 4.470 0.000 0.000 0.276 20 S C -0.368 174.120 174.600 -0.187 0.000 1.339 20 S CA -0.077 58.000 58.200 -0.205 0.000 1.039 20 S CB 0.176 63.275 63.200 -0.167 0.000 0.902 20 S HN 0.760 nan 8.310 nan 0.000 0.516 21 N N 1.260 119.807 118.700 -0.254 0.000 3.364 21 N HA 0.492 5.233 4.740 0.000 0.000 0.294 21 N C -2.041 173.436 175.510 -0.055 0.000 1.562 21 N CA -0.738 52.290 53.050 -0.037 0.000 0.862 21 N CB 0.652 39.089 38.487 -0.083 0.000 1.691 21 N HN 0.488 nan 8.380 nan 0.000 0.572 22 F N 1.255 121.374 119.950 0.281 0.000 2.529 22 F HA 0.485 5.012 4.527 0.000 0.000 0.320 22 F C -0.632 175.102 175.800 -0.110 0.000 1.118 22 F CA -0.645 57.439 58.000 0.141 0.000 0.915 22 F CB 1.640 40.649 39.000 0.016 0.000 1.161 22 F HN 0.228 nan 8.300 nan 0.000 0.445 23 L N 4.532 125.501 121.223 -0.422 0.000 2.264 23 L HA 0.443 4.784 4.340 0.000 0.000 0.289 23 L C -0.723 175.897 176.870 -0.418 0.000 1.044 23 L CA -0.136 54.120 54.840 -0.973 0.000 0.807 23 L CB 0.383 41.500 42.059 -1.569 0.000 1.192 23 L HN 0.572 nan 8.230 nan 0.000 0.425 24 N N 3.492 121.916 118.700 -0.459 0.000 2.430 24 N HA 0.589 5.329 4.740 0.000 0.000 0.298 24 N C -1.562 173.719 175.510 -0.381 0.000 1.130 24 N CA -0.706 52.100 53.050 -0.405 0.000 0.894 24 N CB 1.730 39.756 38.487 -0.768 0.000 1.209 24 N HN 0.547 nan 8.380 nan 0.000 0.503 25 c N 2.880 121.416 118.600 -0.107 0.000 2.442 25 c HA 0.355 4.925 4.570 0.000 0.000 0.335 25 c C -1.450 172.774 174.090 0.223 0.000 1.134 25 c CA -0.645 55.700 56.329 0.026 0.000 1.344 25 c CB -0.901 41.613 42.510 0.006 0.000 1.956 25 c HN 0.792 nan 8.230 nan 0.000 0.438 26 Y N 6.864 127.258 120.300 0.156 0.000 2.434 26 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 26 Y C 0.020 176.063 175.900 0.239 0.000 0.965 26 Y CA -0.573 57.681 58.100 0.257 0.000 1.205 26 Y CB 1.060 39.730 38.460 0.351 0.000 1.121 26 Y HN 0.663 nan 8.280 nan 0.000 0.507 27 V N 3.745 123.602 119.914 -0.094 0.000 2.427 27 V HA 0.921 5.041 4.120 0.000 0.000 0.286 27 V C -0.382 175.695 176.094 -0.028 0.000 1.034 27 V CA -0.092 62.156 62.300 -0.086 0.000 0.893 27 V CB 0.695 32.441 31.823 -0.129 0.000 0.982 27 V HN 0.812 nan 8.190 nan 0.000 0.452 28 S N 1.905 117.652 115.700 0.080 0.000 2.625 28 S HA 0.831 5.301 4.470 0.000 0.000 0.271 28 S C 0.537 175.308 174.600 0.285 0.000 1.161 28 S CA -0.034 58.280 58.200 0.190 0.000 0.820 28 S CB 1.155 64.303 63.200 -0.086 0.000 1.137 28 S HN 2.611 nan 8.310 nan 0.000 0.470 29 G N 0.370 109.277 108.800 0.178 0.000 2.176 29 G HA2 -0.152 3.809 3.960 0.000 0.000 0.252 29 G HA3 -0.152 3.809 3.960 0.000 0.000 0.252 29 G C -0.298 174.711 174.900 0.182 0.000 1.024 29 G CA 0.630 45.812 45.100 0.136 0.000 0.755 29 G HN 1.725 nan 8.290 nan 0.000 0.507 30 F N -1.253 118.762 119.950 0.107 0.000 2.575 30 F HA 0.925 5.452 4.527 0.000 0.000 0.330 30 F C -0.117 175.890 175.800 0.346 0.000 1.056 30 F CA -2.089 55.962 58.000 0.085 0.000 0.964 30 F CB 1.610 40.477 39.000 -0.221 0.000 1.258 30 F HN 0.202 nan 8.300 nan 0.000 0.484 31 H N 1.038 120.359 119.070 0.419 0.000 3.129 31 H HA 0.331 4.887 4.556 -0.000 0.000 0.342 31 H C -3.124 172.496 175.328 0.487 0.000 1.092 31 H CA -1.493 54.820 56.048 0.441 0.000 1.310 31 H CB 3.091 32.970 29.762 0.196 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.037 nan 4.420 nan 0.000 0.277 32 P C 0.737 178.099 177.300 0.104 0.000 1.276 32 P CA -0.153 62.950 63.100 0.005 0.000 0.788 32 P CB 0.806 32.504 31.700 -0.004 0.000 1.114 33 S N -2.306 113.137 115.700 -0.428 0.000 2.474 33 S HA -0.096 4.374 4.470 0.000 0.000 0.235 33 S C 0.729 175.298 174.600 -0.051 0.000 0.997 33 S CA 0.460 58.298 58.200 -0.603 0.000 0.949 33 S CB -0.986 61.416 63.200 -1.331 0.000 0.766 33 S HN 0.439 nan 8.310 nan 0.000 0.517 34 D N 1.439 121.814 120.400 -0.041 0.000 2.382 34 D HA 0.357 4.997 4.640 0.000 0.000 0.259 34 D C -0.644 175.679 176.300 0.037 0.000 1.224 34 D CA 0.168 54.151 54.000 -0.029 0.000 0.894 34 D CB 0.052 40.809 40.800 -0.072 0.000 1.127 34 D HN 0.477 nan 8.370 nan 0.000 0.487 35 I N 2.355 122.928 120.570 0.005 0.000 2.752 35 I HA 0.261 4.431 4.170 0.000 0.000 0.295 35 I C -1.293 174.750 176.117 -0.124 0.000 1.219 35 I CA -0.809 60.454 61.300 -0.062 0.000 1.030 35 I CB 1.995 39.838 38.000 -0.261 0.000 1.259 35 I HN 0.235 nan 8.210 nan 0.000 0.423 36 E N 6.518 126.623 120.200 -0.158 0.000 2.145 36 E HA 0.593 4.943 4.350 0.000 0.000 0.270 36 E C -1.881 174.543 176.600 -0.294 0.000 0.906 36 E CA -0.597 55.694 56.400 -0.181 0.000 0.761 36 E CB 1.720 31.347 29.700 -0.122 0.000 1.116 36 E HN 0.418 nan 8.360 nan 0.000 0.408 37 V N 4.642 124.281 119.914 -0.458 0.000 2.531 37 V HA 0.417 4.537 4.120 0.000 0.000 0.301 37 V C -0.622 175.192 176.094 -0.466 0.000 1.034 37 V CA -0.915 61.000 62.300 -0.641 0.000 0.865 37 V CB 1.964 32.966 31.823 -1.369 0.000 0.995 37 V HN 0.714 nan 8.190 nan 0.000 0.424 38 D N 3.300 123.531 120.400 -0.281 0.000 2.601 38 D HA 0.629 5.269 4.640 0.000 0.000 0.230 38 D C -0.929 175.307 176.300 -0.106 0.000 1.106 38 D CA -0.347 53.563 54.000 -0.149 0.000 0.873 38 D CB 2.935 43.678 40.800 -0.095 0.000 1.515 38 D HN 0.315 nan 8.370 nan 0.000 0.468 39 L N 1.841 123.031 121.223 -0.056 0.000 2.296 39 L HA 0.430 4.770 4.340 0.000 0.000 0.286 39 L C -0.826 176.050 176.870 0.011 0.000 1.023 39 L CA -0.844 53.979 54.840 -0.028 0.000 0.812 39 L CB 1.102 43.137 42.059 -0.040 0.000 1.223 39 L HN 0.060 nan 8.230 nan 0.000 0.421 40 L N 3.747 124.992 121.223 0.037 0.000 2.334 40 L HA 0.530 4.870 4.340 0.000 0.000 0.272 40 L C -0.170 176.736 176.870 0.061 0.000 1.020 40 L CA -0.386 54.475 54.840 0.036 0.000 0.812 40 L CB 1.511 43.577 42.059 0.012 0.000 1.264 40 L HN 0.435 nan 8.230 nan 0.000 0.439 41 K N 2.358 122.744 120.400 -0.024 0.000 2.640 41 K HA 0.346 4.666 4.320 0.000 0.000 0.245 41 K C -0.717 175.773 176.600 -0.184 0.000 0.962 41 K CA -0.390 55.765 56.287 -0.220 0.000 0.896 41 K CB 0.444 32.889 32.500 -0.090 0.000 1.147 41 K HN 0.608 nan 8.250 nan 0.000 0.445 42 N N 3.154 121.727 118.700 -0.213 0.000 2.740 42 N HA -0.215 4.525 4.740 0.000 0.000 0.248 42 N C 0.607 176.079 175.510 -0.063 0.000 1.062 42 N CA 1.604 54.583 53.050 -0.118 0.000 0.704 42 N CB -1.325 37.099 38.487 -0.106 0.000 0.968 42 N HN 1.125 nan 8.380 nan 0.000 0.547 43 G N -0.921 107.849 108.800 -0.049 0.000 2.498 43 G HA2 -0.355 3.605 3.960 0.000 0.000 0.229 43 G HA3 -0.355 3.605 3.960 0.000 0.000 0.229 43 G C -0.105 174.782 174.900 -0.022 0.000 1.156 43 G CA 0.515 45.599 45.100 -0.027 0.000 0.680 43 G HN 0.541 nan 8.290 nan 0.000 0.512 44 E N 1.931 122.117 120.200 -0.025 0.000 2.360 44 E HA 0.390 4.740 4.350 0.000 0.000 0.269 44 E C 0.908 177.504 176.600 -0.006 0.000 1.022 44 E CA -0.309 56.083 56.400 -0.014 0.000 0.887 44 E CB 0.506 30.198 29.700 -0.012 0.000 0.990 44 E HN 0.717 nan 8.360 nan 0.000 0.426 45 R N 2.946 123.443 120.500 -0.004 0.000 2.539 45 R HA 0.306 4.646 4.340 0.000 0.000 0.275 45 R C -0.338 175.969 176.300 0.012 0.000 1.077 45 R CA -0.464 55.637 56.100 0.000 0.000 1.097 45 R CB 0.479 30.772 30.300 -0.011 0.000 1.018 45 R HN 0.404 nan 8.270 nan 0.000 0.483 46 I N 2.698 123.281 120.570 0.021 0.000 2.474 46 I HA 0.015 4.185 4.170 0.000 0.000 0.287 46 I C 1.154 177.283 176.117 0.019 0.000 1.048 46 I CA -0.229 61.090 61.300 0.031 0.000 1.383 46 I CB 1.542 39.568 38.000 0.044 0.000 1.412 46 I HN 0.806 nan 8.210 nan 0.000 0.531 47 E N 4.090 124.303 120.200 0.020 0.000 2.016 47 E HA -0.054 4.296 4.350 0.000 0.000 0.190 47 E C 0.106 176.716 176.600 0.017 0.000 0.985 47 E CA 0.879 57.288 56.400 0.016 0.000 0.802 47 E CB 0.142 29.852 29.700 0.016 0.000 0.762 47 E HN 0.359 nan 8.360 nan 0.000 0.448 48 K N 2.019 122.430 120.400 0.018 0.000 2.184 48 K HA 0.253 4.573 4.320 0.000 0.000 0.259 48 K C -0.926 175.676 176.600 0.003 0.000 1.119 48 K CA -0.070 56.226 56.287 0.014 0.000 0.991 48 K CB 0.793 33.307 32.500 0.023 0.000 1.522 48 K HN -0.071 nan 8.250 nan 0.000 0.405 49 V N 2.594 122.503 119.914 -0.008 0.000 2.448 49 V HA 0.286 4.406 4.120 0.000 0.000 0.295 49 V C 0.257 176.288 176.094 -0.105 0.000 1.025 49 V CA -0.838 61.435 62.300 -0.044 0.000 0.859 49 V CB 1.861 33.701 31.823 0.029 0.000 0.988 49 V HN 0.528 nan 8.190 nan 0.000 0.431 50 E N 3.861 123.838 120.200 -0.370 0.000 2.243 50 E HA 0.664 5.014 4.350 0.000 0.000 0.260 50 E C -1.094 175.077 176.600 -0.717 0.000 0.985 50 E CA -0.766 55.334 56.400 -0.501 0.000 0.858 50 E CB 2.096 31.474 29.700 -0.538 0.000 1.210 50 E HN 0.905 nan 8.360 nan 0.000 0.411 51 H N -1.956 116.766 119.070 -0.579 0.000 3.008 51 H HA 0.355 4.911 4.556 0.000 0.000 0.354 51 H C -0.762 174.478 175.328 -0.147 0.000 1.252 51 H CA -0.956 54.779 56.048 -0.521 0.000 1.117 51 H CB 0.828 29.926 29.762 -1.106 0.000 1.857 51 H HN 0.550 nan 8.280 nan 0.000 0.547 52 S N 0.558 116.283 115.700 0.042 0.000 2.617 52 S HA 0.108 4.578 4.470 0.000 0.000 0.259 52 S C -0.246 174.370 174.600 0.026 0.000 1.301 52 S CA -0.640 57.600 58.200 0.066 0.000 0.984 52 S CB 0.407 63.711 63.200 0.175 0.000 0.954 52 S HN 0.574 nan 8.310 nan 0.000 0.572 53 D N 1.016 121.432 120.400 0.026 0.000 2.312 53 D HA 0.257 4.897 4.640 0.000 0.000 0.252 53 D C -0.056 176.264 176.300 0.034 0.000 1.150 53 D CA -0.415 53.596 54.000 0.018 0.000 0.870 53 D CB 0.673 41.474 40.800 0.001 0.000 1.153 53 D HN 0.471 nan 8.370 nan 0.000 0.457 54 L N 2.417 123.668 121.223 0.047 0.000 2.628 54 L HA 0.043 4.384 4.340 0.000 0.000 0.274 54 L C 0.181 177.049 176.870 -0.004 0.000 1.209 54 L CA 0.997 55.856 54.840 0.032 0.000 0.930 54 L CB -0.161 41.916 42.059 0.029 0.000 1.183 54 L HN 0.299 nan 8.230 nan 0.000 0.492 55 S N 4.112 119.715 115.700 -0.162 0.000 2.720 55 S HA 0.897 5.367 4.470 0.000 0.000 0.287 55 S C -1.005 173.349 174.600 -0.410 0.000 1.168 55 S CA -0.460 57.531 58.200 -0.349 0.000 0.832 55 S CB 0.956 63.852 63.200 -0.507 0.000 1.166 55 S HN 0.563 nan 8.310 nan 0.000 0.493 56 F N -0.643 119.103 119.950 -0.339 0.000 2.685 56 F HA 0.850 5.377 4.527 0.000 0.000 0.315 56 F C -0.302 175.524 175.800 0.043 0.000 1.126 56 F CA -0.930 56.938 58.000 -0.220 0.000 0.950 56 F CB 0.882 39.716 39.000 -0.277 0.000 1.360 56 F HN 0.402 nan 8.300 nan 0.000 0.469 57 S N 0.451 116.344 115.700 0.322 0.000 2.707 57 S HA 0.278 4.749 4.470 0.000 0.000 0.276 57 S C 1.029 175.626 174.600 -0.006 0.000 1.179 57 S CA -0.720 57.585 58.200 0.175 0.000 0.992 57 S CB 1.504 64.790 63.200 0.144 0.000 1.030 57 S HN 0.826 nan 8.310 nan 0.000 0.554 58 K N 1.047 121.376 120.400 -0.117 0.000 2.089 58 K HA -0.211 4.109 4.320 0.000 0.000 0.210 58 K C 0.858 177.171 176.600 -0.478 0.000 1.048 58 K CA 2.057 58.176 56.287 -0.279 0.000 0.926 58 K CB -0.335 32.062 32.500 -0.172 0.000 0.714 58 K HN 0.707 nan 8.250 nan 0.000 0.448 59 D N -1.981 118.246 120.400 -0.288 0.000 2.319 59 D HA -0.116 4.524 4.640 0.000 0.000 0.230 59 D C -0.185 176.017 176.300 -0.162 0.000 1.094 59 D CA 0.147 54.006 54.000 -0.236 0.000 0.856 59 D CB -0.573 40.186 40.800 -0.069 0.000 0.915 59 D HN 0.534 nan 8.370 nan 0.000 0.517 60 W N 0.008 121.253 121.300 -0.092 0.000 1.619 60 W HA -0.276 4.385 4.660 0.000 0.000 0.250 60 W C 0.279 176.553 176.519 -0.409 0.000 1.014 60 W CA 0.400 57.559 57.345 -0.309 0.000 0.427 60 W CB -2.486 26.741 29.460 -0.390 0.000 2.027 60 W HN 0.173 nan 8.180 nan 0.000 1.216 61 S N 0.751 116.403 115.700 -0.080 0.000 2.576 61 S HA 0.597 5.067 4.470 0.000 0.000 0.276 61 S C -0.196 174.242 174.600 -0.270 0.000 1.339 61 S CA -0.566 57.549 58.200 -0.142 0.000 1.039 61 S CB 0.838 64.030 63.200 -0.013 0.000 0.902 61 S HN 0.071 nan 8.310 nan 0.000 0.516 62 F N 1.413 121.176 119.950 -0.311 0.000 2.370 62 F HA 0.572 5.099 4.527 -0.000 0.000 0.324 62 F C 0.182 175.736 175.800 -0.409 0.000 1.116 62 F CA -0.727 56.984 58.000 -0.483 0.000 1.123 62 F CB 0.767 39.261 39.000 -0.844 0.000 1.238 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.354 119.999 120.300 0.088 0.000 2.504 63 Y HA 0.833 5.383 4.550 0.000 0.000 0.344 63 Y C -2.015 174.033 175.900 0.246 0.000 1.023 63 Y CA -1.855 56.324 58.100 0.131 0.000 1.020 63 Y CB 1.088 39.609 38.460 0.101 0.000 1.282 63 Y HN 0.495 nan 8.280 nan 0.000 0.454 64 L N 4.006 125.491 121.223 0.436 0.000 2.466 64 L HA 0.526 4.866 4.340 0.000 0.000 0.258 64 L C -1.734 175.415 176.870 0.464 0.000 0.973 64 L CA -1.060 54.030 54.840 0.416 0.000 0.826 64 L CB 2.675 44.978 42.059 0.407 0.000 1.372 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 2.309 123.795 121.223 0.439 0.000 2.319 65 L HA 0.545 4.885 4.340 0.000 0.000 0.281 65 L C -1.389 175.669 176.870 0.313 0.000 1.005 65 L CA 0.028 55.151 54.840 0.471 0.000 0.828 65 L CB 0.918 43.231 42.059 0.424 0.000 1.227 65 L HN 0.259 nan 8.230 nan 0.000 0.415 66 Y N 5.438 125.862 120.300 0.207 0.000 2.342 66 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 66 Y C -0.509 175.437 175.900 0.077 0.000 1.067 66 Y CA -0.197 57.940 58.100 0.063 0.000 1.128 66 Y CB 1.375 39.824 38.460 -0.019 0.000 1.200 66 Y HN 0.596 nan 8.280 nan 0.000 0.464 67 Y N -0.907 119.453 120.300 0.100 0.000 2.609 67 Y HA 0.810 5.360 4.550 0.000 0.000 0.336 67 Y C -0.898 175.048 175.900 0.076 0.000 1.129 67 Y CA -1.230 56.888 58.100 0.029 0.000 1.040 67 Y CB 1.997 40.449 38.460 -0.014 0.000 1.310 67 Y HN 0.541 nan 8.280 nan 0.000 0.460 68 T N 0.837 115.554 114.554 0.271 0.000 2.893 68 T HA 0.339 4.689 4.350 0.000 0.000 0.337 68 T C -1.793 172.997 174.700 0.149 0.000 1.587 68 T CA -0.747 61.476 62.100 0.206 0.000 1.066 68 T CB 1.275 70.159 68.868 0.027 0.000 1.414 68 T HN 0.746 nan 8.240 nan 0.000 0.488 69 E N 2.412 122.628 120.200 0.026 0.000 2.414 69 E HA 0.519 4.869 4.350 0.000 0.000 0.263 69 E C -0.360 176.215 176.600 -0.042 0.000 1.000 69 E CA 0.231 56.464 56.400 -0.279 0.000 0.914 69 E CB 0.148 29.673 29.700 -0.291 0.000 0.948 69 E HN 0.472 nan 8.360 nan 0.000 0.444 70 F N -1.486 118.240 119.950 -0.373 0.000 2.686 70 F HA 0.618 5.145 4.527 0.000 0.000 0.311 70 F C -1.018 174.611 175.800 -0.284 0.000 1.128 70 F CA -1.337 56.463 58.000 -0.333 0.000 0.946 70 F CB 1.174 39.837 39.000 -0.561 0.000 1.336 70 F HN 0.092 nan 8.300 nan 0.000 0.457 71 T N 4.060 118.346 114.554 -0.446 0.000 2.977 71 T HA 0.426 4.777 4.350 0.000 0.000 0.346 71 T C -2.811 171.623 174.700 -0.444 0.000 1.140 71 T CA -1.066 60.763 62.100 -0.451 0.000 1.040 71 T CB 0.920 69.678 68.868 -0.183 0.000 1.046 71 T HN 0.450 nan 8.240 nan 0.000 0.494 72 P HA 0.248 nan 4.420 nan 0.000 0.269 72 P C -0.119 177.190 177.300 0.014 0.000 1.209 72 P CA -0.068 62.869 63.100 -0.272 0.000 0.776 72 P CB 0.685 32.244 31.700 -0.234 0.000 0.876 73 T N -2.907 111.758 114.554 0.185 0.000 2.838 73 T HA 0.244 4.594 4.350 0.000 0.000 0.292 73 T C 0.900 175.704 174.700 0.174 0.000 1.113 73 T CA -0.678 61.505 62.100 0.139 0.000 1.008 73 T CB 1.686 70.621 68.868 0.113 0.000 1.259 73 T HN 0.430 nan 8.240 nan 0.000 0.520 74 E N -0.000 120.266 120.200 0.112 0.000 2.208 74 E HA -0.036 4.314 4.350 0.000 0.000 0.193 74 E C 1.387 178.042 176.600 0.092 0.000 0.988 74 E CA 0.834 57.290 56.400 0.093 0.000 0.828 74 E CB 0.054 29.788 29.700 0.057 0.000 0.763 74 E HN 0.607 nan 8.360 nan 0.000 0.478 75 K N -0.057 120.397 120.400 0.089 0.000 2.391 75 K HA 0.095 4.415 4.320 0.000 0.000 0.197 75 K C -0.231 176.408 176.600 0.065 0.000 1.087 75 K CA -0.229 56.097 56.287 0.066 0.000 1.012 75 K CB 0.668 33.192 32.500 0.040 0.000 0.925 75 K HN -0.003 nan 8.250 nan 0.000 0.547 76 D N 2.880 123.334 120.400 0.091 0.000 2.390 76 D HA 0.044 4.684 4.640 0.000 0.000 0.249 76 D C -0.404 175.911 176.300 0.024 0.000 1.144 76 D CA 0.554 54.559 54.000 0.008 0.000 0.880 76 D CB 0.935 41.744 40.800 0.015 0.000 1.182 76 D HN 0.068 nan 8.370 nan 0.000 0.451 77 E N 1.704 121.831 120.200 -0.121 0.000 2.156 77 E HA 0.283 4.633 4.350 0.000 0.000 0.279 77 E C -0.812 175.675 176.600 -0.188 0.000 0.965 77 E CA -0.589 55.803 56.400 -0.014 0.000 0.789 77 E CB 1.136 30.838 29.700 0.003 0.000 1.098 77 E HN 0.330 nan 8.360 nan 0.000 0.397 78 Y N 1.042 121.511 120.300 0.282 0.000 2.393 78 Y HA 0.635 5.186 4.550 0.000 0.000 0.341 78 Y C 0.156 176.169 175.900 0.189 0.000 0.988 78 Y CA -0.686 57.526 58.100 0.187 0.000 1.078 78 Y CB 2.078 40.596 38.460 0.096 0.000 1.203 78 Y HN 0.577 nan 8.280 nan 0.000 0.453 79 A N 1.101 124.056 122.820 0.224 0.000 2.569 79 A HA 0.736 5.056 4.320 0.000 0.000 0.290 79 A C -1.727 175.903 177.584 0.077 0.000 1.136 79 A CA -0.759 51.368 52.037 0.151 0.000 0.710 79 A CB 1.274 20.332 19.000 0.095 0.000 1.303 79 A HN 0.820 nan 8.150 nan 0.000 0.413 80 c N 0.824 119.452 118.600 0.047 0.000 2.369 80 c HA 0.789 5.359 4.570 0.000 0.000 0.322 80 c C -0.030 174.039 174.090 -0.034 0.000 1.258 80 c CA -0.515 55.807 56.329 -0.012 0.000 1.487 80 c CB 0.156 42.657 42.510 -0.015 0.000 2.165 80 c HN 0.870 nan 8.230 nan 0.000 0.483 81 R N 4.914 125.372 120.500 -0.069 0.000 2.338 81 R HA 0.773 5.113 4.340 0.000 0.000 0.317 81 R C -1.515 174.707 176.300 -0.131 0.000 0.968 81 R CA -0.284 55.769 56.100 -0.077 0.000 0.849 81 R CB 1.277 31.538 30.300 -0.065 0.000 1.128 81 R HN 0.672 nan 8.270 nan 0.000 0.448 82 V N 4.011 123.851 119.914 -0.122 0.000 2.735 82 V HA 0.439 4.559 4.120 0.000 0.000 0.310 82 V C -0.689 175.334 176.094 -0.118 0.000 1.061 82 V CA -0.954 61.247 62.300 -0.164 0.000 0.913 82 V CB 2.042 33.756 31.823 -0.180 0.000 1.005 82 V HN 0.770 nan 8.190 nan 0.000 0.428 83 N N 1.776 120.403 118.700 -0.121 0.000 2.235 83 N HA 0.557 5.297 4.740 0.000 0.000 0.293 83 N C -1.408 174.095 175.510 -0.011 0.000 1.083 83 N CA -0.455 52.559 53.050 -0.061 0.000 0.801 83 N CB 2.000 40.448 38.487 -0.065 0.000 1.559 83 N HN 0.933 nan 8.380 nan 0.000 0.472 84 H N 1.256 120.262 119.070 -0.107 0.000 3.014 84 H HA 0.183 4.739 4.556 0.000 0.000 0.337 84 H C -0.053 175.252 175.328 -0.038 0.000 1.320 84 H CA -0.473 55.520 56.048 -0.092 0.000 1.128 84 H CB 1.613 31.303 29.762 -0.119 0.000 1.862 84 H HN 0.258 nan 8.280 nan 0.000 0.536 85 V N 2.308 121.903 119.914 -0.532 0.000 2.469 85 V HA -0.228 3.892 4.120 0.000 0.000 0.251 85 V C 2.148 178.198 176.094 -0.073 0.000 1.064 85 V CA 3.269 65.404 62.300 -0.275 0.000 1.066 85 V CB -0.708 30.932 31.823 -0.304 0.000 0.667 85 V HN 0.914 nan 8.190 nan 0.000 0.461 86 T N -1.504 113.102 114.554 0.086 0.000 2.904 86 T HA 0.068 4.419 4.350 0.000 0.000 0.267 86 T C 0.853 175.623 174.700 0.117 0.000 1.059 86 T CA 0.475 62.682 62.100 0.178 0.000 1.137 86 T CB -0.497 68.564 68.868 0.322 0.000 0.879 86 T HN 0.389 nan 8.240 nan 0.000 0.467 87 L N 3.260 124.553 121.223 0.116 0.000 2.315 87 L HA 0.300 4.640 4.340 0.000 0.000 0.283 87 L C 1.593 178.479 176.870 0.027 0.000 1.089 87 L CA -0.536 54.339 54.840 0.059 0.000 0.833 87 L CB 1.039 43.125 42.059 0.046 0.000 1.170 87 L HN 0.310 nan 8.230 nan 0.000 0.442 88 S N 1.533 117.245 115.700 0.020 0.000 2.489 88 S HA -0.059 4.411 4.470 0.000 0.000 0.228 88 S C 0.508 175.109 174.600 0.002 0.000 0.995 88 S CA 0.113 58.318 58.200 0.008 0.000 0.934 88 S CB 0.099 63.306 63.200 0.010 0.000 0.771 88 S HN 0.734 nan 8.310 nan 0.000 0.522 89 Q N 1.182 120.983 119.800 0.003 0.000 2.331 89 Q HA 0.475 4.815 4.340 0.000 0.000 0.272 89 Q C -3.237 172.758 176.000 -0.008 0.000 1.062 89 Q CA -2.506 53.295 55.803 -0.003 0.000 0.806 89 Q CB 1.895 30.632 28.738 -0.001 0.000 1.312 89 Q HN 0.051 nan 8.270 nan 0.000 0.431 90 P HA 0.030 nan 4.420 nan 0.000 0.264 90 P C -1.013 176.274 177.300 -0.022 0.000 1.193 90 P CA -0.178 62.907 63.100 -0.025 0.000 0.763 90 P CB 0.493 32.175 31.700 -0.030 0.000 0.810 91 C N 6.459 125.741 119.300 -0.029 0.000 2.255 91 C HA 0.438 4.898 4.460 0.000 0.000 0.326 91 C C -0.165 174.810 174.990 -0.025 0.000 1.258 91 C CA -0.678 58.327 59.018 -0.022 0.000 1.676 91 C CB -1.433 26.294 27.740 -0.023 0.000 2.314 91 C HN 0.404 nan 8.230 nan 0.000 0.509 92 I N 6.955 127.518 120.570 -0.010 0.000 2.353 92 I HA 0.436 4.606 4.170 0.000 0.000 0.293 92 I C -0.024 176.103 176.117 0.016 0.000 0.992 92 I CA -0.231 61.069 61.300 -0.001 0.000 1.268 92 I CB 1.495 39.498 38.000 0.004 0.000 1.387 92 I HN 0.327 nan 8.210 nan 0.000 0.478 93 V N 6.876 126.808 119.914 0.030 0.000 2.482 93 V HA 0.302 4.422 4.120 0.000 0.000 0.295 93 V C 0.178 176.329 176.094 0.094 0.000 1.026 93 V CA -1.052 61.282 62.300 0.057 0.000 0.856 93 V CB 1.862 33.721 31.823 0.061 0.000 1.001 93 V HN 0.644 nan 8.190 nan 0.000 0.424 94 K N 2.982 123.442 120.400 0.100 0.000 2.237 94 K HA 0.222 4.542 4.320 0.000 0.000 0.270 94 K C -0.602 176.126 176.600 0.213 0.000 1.015 94 K CA -0.380 55.995 56.287 0.146 0.000 0.949 94 K CB 1.306 33.866 32.500 0.100 0.000 0.976 94 K HN 0.676 nan 8.250 nan 0.000 0.472 95 W N 3.472 124.834 121.300 0.103 0.000 2.322 95 W HA 0.118 4.778 4.660 0.000 0.000 0.307 95 W C -0.702 175.897 176.519 0.134 0.000 1.220 95 W CA -0.198 57.222 57.345 0.124 0.000 1.210 95 W CB 0.691 30.238 29.460 0.145 0.000 1.223 95 W HN 0.437 nan 8.180 nan 0.000 0.511 96 D N 5.237 125.275 120.400 -0.604 0.000 2.502 96 D HA 0.171 4.811 4.640 0.000 0.000 0.249 96 D C 1.371 177.090 176.300 -0.968 0.000 1.092 96 D CA -0.621 52.977 54.000 -0.671 0.000 0.839 96 D CB 1.483 42.125 40.800 -0.263 0.000 1.264 96 D HN 0.674 nan 8.370 nan 0.000 0.511 97 R N 2.307 122.177 120.500 -1.050 0.000 2.152 97 R HA -0.111 4.229 4.340 0.000 0.000 0.232 97 R C 0.285 176.500 176.300 -0.141 0.000 1.117 97 R CA 0.982 56.754 56.100 -0.547 0.000 0.981 97 R CB 0.011 30.123 30.300 -0.312 0.000 0.870 97 R HN 0.152 nan 8.270 nan 0.000 0.451 98 D N 0.265 120.574 120.400 -0.152 0.000 2.722 98 D HA 0.286 4.926 4.640 0.000 0.000 0.239 98 D C -0.357 175.921 176.300 -0.035 0.000 1.249 98 D CA -0.036 53.932 54.000 -0.053 0.000 0.830 98 D CB 0.212 40.984 40.800 -0.047 0.000 1.025 98 D HN 0.231 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.586 119.600 -0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.310 55.300 0.017 0.000 0.988 99 M CB 0.000 32.602 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411