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 2zsw_1_H DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.101 176.000 0.169 0.000 1.003 2 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 2 Q CB 0.000 28.822 28.738 0.140 0.000 1.108 3 K N 2.044 122.593 120.400 0.247 0.000 2.345 3 K HA 0.495 4.816 4.320 0.002 0.000 0.255 3 K C -0.898 175.796 176.600 0.157 0.000 0.934 3 K CA -0.831 55.568 56.287 0.185 0.000 0.801 3 K CB 1.987 34.593 32.500 0.177 0.000 1.137 3 K HN 0.631 nan 8.250 nan 0.000 0.424 4 T N 1.155 115.771 114.554 0.103 0.000 2.814 4 T HA 0.233 4.584 4.350 0.002 0.000 0.297 4 T C -2.308 172.412 174.700 0.034 0.000 0.956 4 T CA -1.831 60.301 62.100 0.053 0.000 1.123 4 T CB 0.388 69.291 68.868 0.059 0.000 0.902 4 T HN 0.224 nan 8.240 nan 0.000 0.528 5 P HA 0.199 nan 4.420 nan 0.000 0.271 5 P C -0.490 176.823 177.300 0.022 0.000 1.216 5 P CA -0.450 62.661 63.100 0.019 0.000 0.776 5 P CB 0.498 32.105 31.700 -0.156 0.000 0.881 6 Q N 1.934 121.761 119.800 0.045 0.000 2.241 6 Q HA 0.509 4.850 4.340 0.002 0.000 0.254 6 Q C -0.064 175.947 176.000 0.019 0.000 0.917 6 Q CA -0.347 55.473 55.803 0.028 0.000 0.919 6 Q CB 1.334 30.087 28.738 0.026 0.000 1.237 6 Q HN 0.448 nan 8.270 nan 0.000 0.434 7 I N 1.484 122.077 120.570 0.038 0.000 2.474 7 I HA 0.330 4.501 4.170 0.002 0.000 0.294 7 I C -0.026 176.164 176.117 0.122 0.000 1.005 7 I CA -0.600 60.736 61.300 0.060 0.000 1.113 7 I CB 1.665 39.686 38.000 0.035 0.000 1.289 7 I HN 0.243 nan 8.210 nan 0.000 0.436 8 Q N 4.790 124.714 119.800 0.206 0.000 2.304 8 Q HA 0.563 4.904 4.340 0.002 0.000 0.270 8 Q C -1.503 174.728 176.000 0.386 0.000 1.035 8 Q CA -0.737 55.252 55.803 0.310 0.000 0.781 8 Q CB 3.436 32.390 28.738 0.359 0.000 1.261 8 Q HN 0.414 nan 8.270 nan 0.000 0.444 9 V N 4.101 124.224 119.914 0.348 0.000 2.417 9 V HA 0.610 4.731 4.120 0.002 0.000 0.291 9 V C -1.022 175.328 176.094 0.427 0.000 1.024 9 V CA -0.633 61.809 62.300 0.237 0.000 0.861 9 V CB 0.382 32.318 31.823 0.188 0.000 0.985 9 V HN 0.731 nan 8.190 nan 0.000 0.436 10 Y N 1.676 122.018 120.300 0.070 0.000 2.641 10 Y HA 0.738 5.289 4.550 0.001 0.000 0.333 10 Y C -0.270 175.587 175.900 -0.073 0.000 1.174 10 Y CA -1.240 56.946 58.100 0.143 0.000 1.057 10 Y CB 0.791 39.333 38.460 0.137 0.000 1.322 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 1.303 117.088 115.700 0.142 0.000 2.672 11 S HA 0.432 4.903 4.470 0.002 0.000 0.276 11 S C 0.846 175.488 174.600 0.070 0.000 1.207 11 S CA -0.419 57.778 58.200 -0.005 0.000 1.002 11 S CB 2.078 65.399 63.200 0.202 0.000 0.998 11 S HN 1.037 nan 8.310 nan 0.000 0.542 12 R N 0.394 120.853 120.500 -0.069 0.000 2.075 12 R HA 0.014 4.355 4.340 0.002 0.000 0.226 12 R C 0.055 176.159 176.300 -0.325 0.000 1.114 12 R CA 0.911 56.873 56.100 -0.230 0.000 0.972 12 R CB -0.107 29.948 30.300 -0.408 0.000 0.869 12 R HN 0.782 nan 8.270 nan 0.000 0.437 13 H N -0.284 118.838 119.070 0.086 0.000 2.710 13 H HA 0.364 4.921 4.556 0.002 0.000 0.361 13 H C -2.410 172.986 175.328 0.113 0.000 1.175 13 H CA -2.835 53.259 56.048 0.075 0.000 1.206 13 H CB 1.285 31.070 29.762 0.039 0.000 1.750 13 H HN 0.009 nan 8.280 nan 0.000 0.553 14 P HA 0.004 nan 4.420 nan 0.000 0.262 14 P C -2.306 175.108 177.300 0.190 0.000 1.182 14 P CA -0.674 62.538 63.100 0.187 0.000 0.761 14 P CB -0.205 31.571 31.700 0.127 0.000 0.795 15 P HA 0.150 nan 4.420 nan 0.000 0.271 15 P C -0.631 176.750 177.300 0.136 0.000 1.216 15 P CA 0.303 63.549 63.100 0.244 0.000 0.776 15 P CB 0.976 32.957 31.700 0.468 0.000 0.881 16 E N 1.738 121.980 120.200 0.071 0.000 2.317 16 E HA 0.174 4.525 4.350 0.002 0.000 0.270 16 E C -0.756 175.851 176.600 0.012 0.000 0.899 16 E CA -0.801 55.622 56.400 0.038 0.000 0.814 16 E CB 0.973 30.682 29.700 0.015 0.000 1.296 16 E HN 0.352 nan 8.360 nan 0.000 0.404 17 N N 1.223 119.942 118.700 0.032 0.000 2.359 17 N HA -0.002 4.739 4.740 0.002 0.000 0.261 17 N C 1.079 176.588 175.510 -0.001 0.000 1.267 17 N CA 1.673 54.739 53.050 0.026 0.000 0.864 17 N CB 0.838 39.350 38.487 0.042 0.000 1.063 17 N HN 0.941 nan 8.380 nan 0.000 0.474 18 G N 1.527 110.315 108.800 -0.020 0.000 2.241 18 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 18 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 18 G C -0.171 174.698 174.900 -0.051 0.000 0.998 18 G CA -0.083 45.001 45.100 -0.026 0.000 0.621 18 G HN 0.547 nan 8.290 nan 0.000 0.519 19 K N 2.109 122.467 120.400 -0.070 0.000 2.183 19 K HA 0.471 4.792 4.320 0.002 0.000 0.274 19 K C -2.533 173.986 176.600 -0.136 0.000 1.009 19 K CA -1.798 54.441 56.287 -0.080 0.000 0.888 19 K CB 2.333 34.797 32.500 -0.061 0.000 1.078 19 K HN 0.139 nan 8.250 nan 0.000 0.459 20 P HA 0.020 nan 4.420 nan 0.000 0.269 20 P C -0.708 176.523 177.300 -0.117 0.000 1.209 20 P CA -0.009 63.010 63.100 -0.136 0.000 0.776 20 P CB 0.745 32.407 31.700 -0.064 0.000 0.876 21 N N 1.303 119.918 118.700 -0.141 0.000 3.439 21 N HA 0.502 5.243 4.740 0.002 0.000 0.313 21 N C -1.568 174.024 175.510 0.136 0.000 1.598 21 N CA -0.580 52.470 53.050 0.000 0.000 0.830 21 N CB 1.162 39.565 38.487 -0.141 0.000 1.849 21 N HN 0.239 nan 8.380 nan 0.000 0.598 22 I N 1.453 122.147 120.570 0.206 0.000 2.569 22 I HA 0.346 4.517 4.170 0.002 0.000 0.290 22 I C -1.009 175.055 176.117 -0.087 0.000 1.088 22 I CA -0.695 60.671 61.300 0.111 0.000 1.047 22 I CB 2.398 40.397 38.000 -0.002 0.000 1.237 22 I HN 0.347 nan 8.210 nan 0.000 0.421 23 L N 7.454 128.409 121.223 -0.446 0.000 2.275 23 L HA 0.530 4.871 4.340 0.002 0.000 0.288 23 L C -0.704 175.825 176.870 -0.569 0.000 1.046 23 L CA 0.059 54.365 54.840 -0.890 0.000 0.805 23 L CB 0.607 41.684 42.059 -1.637 0.000 1.193 23 L HN 0.473 nan 8.230 nan 0.000 0.426 24 N N 3.642 121.951 118.700 -0.651 0.000 2.399 24 N HA 0.343 5.084 4.740 0.002 0.000 0.295 24 N C -1.329 173.880 175.510 -0.502 0.000 1.048 24 N CA -0.313 52.369 53.050 -0.612 0.000 0.886 24 N CB 1.853 39.691 38.487 -1.081 0.000 1.185 24 N HN 0.597 nan 8.380 nan 0.000 0.487 25 c N 3.916 122.379 118.600 -0.229 0.000 2.293 25 c HA 0.402 4.973 4.570 0.002 0.000 0.323 25 c C -0.967 173.191 174.090 0.113 0.000 1.240 25 c CA -0.690 55.599 56.329 -0.067 0.000 1.497 25 c CB -1.412 41.056 42.510 -0.070 0.000 2.171 25 c HN 0.634 nan 8.230 nan 0.000 0.465 26 Y N 5.800 126.144 120.300 0.072 0.000 2.369 26 Y HA 0.651 5.202 4.550 0.001 0.000 0.337 26 Y C -0.621 175.372 175.900 0.154 0.000 0.961 26 Y CA -0.669 57.525 58.100 0.158 0.000 1.186 26 Y CB 1.194 39.831 38.460 0.294 0.000 1.139 26 Y HN 0.496 nan 8.280 nan 0.000 0.494 27 V N 6.480 126.384 119.914 -0.017 0.000 2.409 27 V HA 0.583 4.704 4.120 0.002 0.000 0.291 27 V C -0.135 176.003 176.094 0.073 0.000 1.020 27 V CA -0.420 61.874 62.300 -0.010 0.000 0.848 27 V CB 1.394 33.197 31.823 -0.032 0.000 0.990 27 V HN 0.864 nan 8.190 nan 0.000 0.430 28 T N 0.856 115.439 114.554 0.048 0.000 2.887 28 T HA 0.562 4.913 4.350 0.002 0.000 0.292 28 T C -0.175 174.640 174.700 0.192 0.000 1.087 28 T CA -0.574 61.561 62.100 0.059 0.000 1.009 28 T CB 2.031 70.786 68.868 -0.187 0.000 1.203 28 T HN 0.553 nan 8.240 nan 0.000 0.518 29 Q N -0.764 119.092 119.800 0.093 0.000 2.460 29 Q HA -0.155 4.186 4.340 0.002 0.000 0.248 29 Q C -0.486 175.598 176.000 0.141 0.000 0.847 29 Q CA 0.870 56.725 55.803 0.086 0.000 1.214 29 Q CB -2.559 26.225 28.738 0.076 0.000 1.523 29 Q HN 0.829 nan 8.270 nan 0.000 0.602 30 F N -1.194 118.792 119.950 0.059 0.000 2.450 30 F HA 0.872 5.400 4.527 0.002 0.000 0.328 30 F C 0.148 176.089 175.800 0.236 0.000 1.068 30 F CA -0.979 57.005 58.000 -0.025 0.000 1.007 30 F CB 1.355 40.142 39.000 -0.356 0.000 1.251 30 F HN 0.036 nan 8.300 nan 0.000 0.492 31 H N 1.036 120.312 119.070 0.343 0.000 3.153 31 H HA 0.260 4.817 4.556 0.001 0.000 0.323 31 H C -3.114 172.488 175.328 0.458 0.000 1.096 31 H CA -1.358 54.923 56.048 0.389 0.000 1.385 31 H CB 2.724 32.646 29.762 0.265 0.000 2.027 31 H HN 0.498 nan 8.280 nan 0.000 0.499 32 P HA 0.120 nan 4.420 nan 0.000 0.274 32 P C -2.264 175.006 177.300 -0.049 0.000 1.260 32 P CA -1.071 62.055 63.100 0.043 0.000 0.793 32 P CB 0.734 32.458 31.700 0.039 0.000 1.048 33 P HA -0.012 nan 4.420 nan 0.000 0.245 33 P C 0.348 177.588 177.300 -0.099 0.000 1.206 33 P CA 0.847 63.482 63.100 -0.776 0.000 0.781 33 P CB -0.294 30.378 31.700 -1.715 0.000 0.994 34 H N 0.775 119.774 119.070 -0.118 0.000 2.819 34 H HA 0.469 5.026 4.556 0.002 0.000 0.303 34 H C -0.447 174.880 175.328 -0.002 0.000 1.058 34 H CA 0.094 56.102 56.048 -0.067 0.000 1.471 34 H CB -0.298 29.397 29.762 -0.112 0.000 1.480 34 H HN -0.043 nan 8.280 nan 0.000 0.517 35 I N 3.794 124.069 120.570 -0.492 0.000 2.994 35 I HA 0.307 4.478 4.170 0.002 0.000 0.306 35 I C -1.159 174.675 176.117 -0.472 0.000 1.195 35 I CA -0.737 60.310 61.300 -0.423 0.000 1.001 35 I CB 2.064 39.777 38.000 -0.479 0.000 1.244 35 I HN 0.651 nan 8.210 nan 0.000 0.437 36 E N 5.829 125.831 120.200 -0.330 0.000 2.191 36 E HA 0.563 4.914 4.350 0.002 0.000 0.263 36 E C -1.415 175.084 176.600 -0.168 0.000 0.881 36 E CA -0.359 55.908 56.400 -0.222 0.000 0.757 36 E CB 2.286 31.887 29.700 -0.165 0.000 1.147 36 E HN 0.349 nan 8.360 nan 0.000 0.414 37 I N 3.338 123.825 120.570 -0.139 0.000 2.410 37 I HA 0.223 4.393 4.170 0.002 0.000 0.286 37 I C -0.397 175.663 176.117 -0.096 0.000 1.009 37 I CA -0.438 60.790 61.300 -0.120 0.000 1.111 37 I CB 1.414 39.346 38.000 -0.113 0.000 1.262 37 I HN 0.355 nan 8.210 nan 0.000 0.443 38 Q N 6.228 125.975 119.800 -0.089 0.000 2.297 38 Q HA 0.703 5.043 4.340 0.002 0.000 0.268 38 Q C -1.012 174.935 176.000 -0.088 0.000 1.045 38 Q CA -0.856 54.899 55.803 -0.080 0.000 0.861 38 Q CB 3.023 31.720 28.738 -0.067 0.000 1.344 38 Q HN 0.525 nan 8.270 nan 0.000 0.452 39 M N 2.472 122.023 119.600 -0.082 0.000 2.253 39 M HA 0.455 4.935 4.480 0.002 0.000 0.314 39 M C -1.275 174.994 176.300 -0.050 0.000 1.019 39 M CA -0.496 54.753 55.300 -0.084 0.000 0.932 39 M CB 1.349 33.884 32.600 -0.110 0.000 1.606 39 M HN 0.359 nan 8.290 nan 0.000 0.430 40 L N 2.937 124.131 121.223 -0.048 0.000 2.325 40 L HA 0.602 4.943 4.340 0.002 0.000 0.278 40 L C -0.261 176.606 176.870 -0.006 0.000 1.023 40 L CA -0.669 54.149 54.840 -0.036 0.000 0.811 40 L CB 1.774 43.791 42.059 -0.070 0.000 1.249 40 L HN 0.610 nan 8.230 nan 0.000 0.431 41 K N 2.987 123.368 120.400 -0.032 0.000 2.358 41 K HA 0.284 4.605 4.320 0.002 0.000 0.260 41 K C -0.383 176.131 176.600 -0.143 0.000 0.956 41 K CA -0.522 55.664 56.287 -0.169 0.000 0.834 41 K CB 0.762 33.191 32.500 -0.119 0.000 1.102 41 K HN 0.625 nan 8.250 nan 0.000 0.431 42 N N 3.232 121.832 118.700 -0.167 0.000 2.710 42 N HA -0.234 4.506 4.740 0.002 0.000 0.249 42 N C 0.561 176.062 175.510 -0.014 0.000 1.059 42 N CA 1.613 54.622 53.050 -0.068 0.000 0.720 42 N CB -1.228 37.212 38.487 -0.078 0.000 0.983 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -2.666 106.138 108.800 0.006 0.000 2.234 43 G HA2 -0.314 3.647 3.960 0.002 0.000 0.235 43 G HA3 -0.314 3.647 3.960 0.002 0.000 0.235 43 G C -0.064 174.837 174.900 0.001 0.000 0.997 43 G CA 0.571 45.684 45.100 0.023 0.000 0.623 43 G HN 0.628 nan 8.290 nan 0.000 0.514 44 K N 0.327 120.719 120.400 -0.013 0.000 2.164 44 K HA 0.645 4.966 4.320 0.002 0.000 0.258 44 K C 0.289 176.881 176.600 -0.014 0.000 0.951 44 K CA -0.253 56.027 56.287 -0.011 0.000 0.844 44 K CB 1.430 33.925 32.500 -0.009 0.000 1.099 44 K HN 0.705 nan 8.250 nan 0.000 0.435 45 K N 3.666 124.057 120.400 -0.014 0.000 2.447 45 K HA 0.106 4.427 4.320 0.002 0.000 0.281 45 K C 0.027 176.620 176.600 -0.010 0.000 1.031 45 K CA 0.277 56.553 56.287 -0.018 0.000 1.019 45 K CB -0.152 32.336 32.500 -0.020 0.000 0.918 45 K HN 0.600 nan 8.250 nan 0.000 0.476 46 I N 8.574 129.138 120.570 -0.010 0.000 2.436 46 I HA 0.046 4.217 4.170 0.002 0.000 0.289 46 I C -1.182 174.925 176.117 -0.017 0.000 1.083 46 I CA -1.612 59.687 61.300 -0.001 0.000 1.372 46 I CB 0.932 38.935 38.000 0.005 0.000 1.408 46 I HN 0.743 nan 8.210 nan 0.000 0.516 47 P HA -0.092 nan 4.420 nan 0.000 0.216 47 P C 0.442 177.726 177.300 -0.027 0.000 1.153 47 P CA 1.205 64.296 63.100 -0.016 0.000 0.844 47 P CB 0.168 31.863 31.700 -0.007 0.000 0.787 48 K N 1.249 121.631 120.400 -0.029 0.000 2.300 48 K HA 0.527 4.848 4.320 0.002 0.000 0.264 48 K C -0.753 175.800 176.600 -0.077 0.000 1.083 48 K CA -0.546 55.715 56.287 -0.044 0.000 0.958 48 K CB 0.282 32.764 32.500 -0.030 0.000 1.318 48 K HN -0.055 nan 8.250 nan 0.000 0.448 49 V N 3.153 123.007 119.914 -0.100 0.000 2.483 49 V HA 0.316 4.437 4.120 0.002 0.000 0.297 49 V C -0.488 175.486 176.094 -0.199 0.000 1.027 49 V CA -0.899 61.308 62.300 -0.156 0.000 0.855 49 V CB 1.535 33.280 31.823 -0.129 0.000 0.995 49 V HN 0.928 nan 8.190 nan 0.000 0.424 50 E N 4.589 124.575 120.200 -0.357 0.000 2.319 50 E HA 0.581 4.932 4.350 0.002 0.000 0.268 50 E C -0.606 175.787 176.600 -0.345 0.000 1.050 50 E CA -0.372 55.791 56.400 -0.394 0.000 0.878 50 E CB 1.085 30.447 29.700 -0.564 0.000 1.066 50 E HN 0.480 nan 8.360 nan 0.000 0.406 51 M N 1.623 121.149 119.600 -0.123 0.000 2.393 51 M HA 0.282 4.763 4.480 0.002 0.000 0.316 51 M C -0.191 176.172 176.300 0.104 0.000 1.087 51 M CA -0.909 54.395 55.300 0.008 0.000 0.937 51 M CB 1.567 34.176 32.600 0.016 0.000 1.668 51 M HN 0.559 nan 8.290 nan 0.000 0.438 52 S N 1.265 117.074 115.700 0.181 0.000 2.589 52 S HA 0.204 4.675 4.470 0.002 0.000 0.265 52 S C -0.305 174.381 174.600 0.143 0.000 1.342 52 S CA -0.393 57.915 58.200 0.179 0.000 1.005 52 S CB 0.317 63.644 63.200 0.213 0.000 0.909 52 S HN 0.609 nan 8.310 nan 0.000 0.555 53 D N 0.637 121.111 120.400 0.122 0.000 2.382 53 D HA 0.288 4.929 4.640 0.002 0.000 0.240 53 D C 0.042 176.412 176.300 0.116 0.000 1.146 53 D CA 0.113 54.174 54.000 0.101 0.000 0.897 53 D CB 0.247 41.093 40.800 0.078 0.000 1.197 53 D HN 0.629 nan 8.370 nan 0.000 0.432 54 M N 1.304 120.968 119.600 0.107 0.000 2.233 54 M HA 0.290 4.771 4.480 0.002 0.000 0.350 54 M C -0.848 175.471 176.300 0.032 0.000 1.176 54 M CA 0.523 55.894 55.300 0.118 0.000 1.150 54 M CB 0.428 33.125 32.600 0.162 0.000 1.530 54 M HN 0.323 nan 8.290 nan 0.000 0.459 55 S N 3.403 119.001 115.700 -0.171 0.000 2.661 55 S HA 0.829 5.300 4.470 0.002 0.000 0.285 55 S C -1.169 173.042 174.600 -0.648 0.000 1.138 55 S CA -0.810 57.118 58.200 -0.453 0.000 0.855 55 S CB 1.487 64.305 63.200 -0.636 0.000 1.136 55 S HN 0.684 nan 8.310 nan 0.000 0.484 56 F N -1.100 118.456 119.950 -0.657 0.000 2.706 56 F HA 0.936 5.463 4.527 0.000 0.000 0.328 56 F C -0.396 175.187 175.800 -0.362 0.000 1.123 56 F CA -0.860 56.722 58.000 -0.697 0.000 0.978 56 F CB 0.933 39.363 39.000 -0.949 0.000 1.404 56 F HN 0.456 nan 8.300 nan 0.000 0.497 57 S N -0.511 115.255 115.700 0.109 0.000 2.677 57 S HA 0.300 4.771 4.470 0.002 0.000 0.304 57 S C 0.594 175.178 174.600 -0.027 0.000 1.108 57 S CA -0.773 57.456 58.200 0.048 0.000 0.944 57 S CB 2.015 65.272 63.200 0.095 0.000 1.127 57 S HN 0.587 nan 8.310 nan 0.000 0.511 58 K N 1.455 121.769 120.400 -0.143 0.000 2.228 58 K HA -0.146 4.175 4.320 0.002 0.000 0.205 58 K C 1.038 177.295 176.600 -0.572 0.000 1.045 58 K CA 1.928 58.029 56.287 -0.310 0.000 0.931 58 K CB -0.711 31.660 32.500 -0.214 0.000 0.727 58 K HN 0.795 nan 8.250 nan 0.000 0.458 59 D N -3.072 117.098 120.400 -0.383 0.000 2.358 59 D HA -0.033 4.608 4.640 0.002 0.000 0.224 59 D C 0.342 176.502 176.300 -0.232 0.000 1.123 59 D CA -0.208 53.558 54.000 -0.389 0.000 0.833 59 D CB -0.540 40.183 40.800 -0.129 0.000 0.946 59 D HN 0.628 nan 8.370 nan 0.000 0.505 60 W N 0.002 121.269 121.300 -0.055 0.000 1.131 60 W HA -0.298 4.363 4.660 0.002 0.000 0.231 60 W C 0.620 176.964 176.519 -0.292 0.000 0.958 60 W CA 0.408 57.595 57.345 -0.262 0.000 0.376 60 W CB -2.117 27.203 29.460 -0.233 0.000 1.959 60 W HN 0.176 nan 8.180 nan 0.000 1.226 61 S N 0.922 116.655 115.700 0.055 0.000 2.593 61 S HA 0.583 5.054 4.470 0.002 0.000 0.269 61 S C -0.397 174.032 174.600 -0.285 0.000 1.334 61 S CA -0.461 57.749 58.200 0.016 0.000 1.015 61 S CB 0.875 64.106 63.200 0.052 0.000 0.912 61 S HN 0.071 nan 8.310 nan 0.000 0.541 62 F N 1.362 121.068 119.950 -0.407 0.000 2.399 62 F HA 0.598 5.125 4.527 0.000 0.000 0.328 62 F C 0.176 175.565 175.800 -0.685 0.000 1.084 62 F CA -0.655 56.946 58.000 -0.665 0.000 1.053 62 F CB 1.167 39.586 39.000 -0.969 0.000 1.209 62 F HN 0.764 nan 8.300 nan 0.000 0.502 63 Y N 0.793 121.038 120.300 -0.091 0.000 2.588 63 Y HA 0.858 5.410 4.550 0.003 0.000 0.343 63 Y C -1.555 174.484 175.900 0.230 0.000 1.065 63 Y CA -1.709 56.427 58.100 0.060 0.000 1.038 63 Y CB 1.931 40.379 38.460 -0.021 0.000 1.297 63 Y HN 0.603 nan 8.280 nan 0.000 0.467 64 I N 2.622 123.525 120.570 0.556 0.000 2.753 64 I HA 0.382 4.553 4.170 0.002 0.000 0.291 64 I C -2.322 174.042 176.117 0.411 0.000 1.425 64 I CA -0.905 60.661 61.300 0.443 0.000 1.039 64 I CB 2.023 40.232 38.000 0.349 0.000 1.349 64 I HN 0.795 nan 8.210 nan 0.000 0.430 65 L N 7.577 129.034 121.223 0.390 0.000 2.287 65 L HA 0.873 5.214 4.340 0.002 0.000 0.287 65 L C -0.509 176.511 176.870 0.251 0.000 1.022 65 L CA -0.040 55.007 54.840 0.345 0.000 0.814 65 L CB 1.253 43.468 42.059 0.260 0.000 1.217 65 L HN 0.634 nan 8.230 nan 0.000 0.420 66 A N 4.194 127.109 122.820 0.158 0.000 2.304 66 A HA 0.761 5.082 4.320 0.002 0.000 0.323 66 A C -1.212 176.390 177.584 0.029 0.000 1.195 66 A CA -0.336 51.727 52.037 0.045 0.000 0.826 66 A CB 0.280 19.262 19.000 -0.029 0.000 1.184 66 A HN 0.984 nan 8.150 nan 0.000 0.496 67 H N -1.111 117.892 119.070 -0.113 0.000 2.996 67 H HA 0.837 5.394 4.556 0.001 0.000 0.368 67 H C -0.706 174.535 175.328 -0.145 0.000 1.185 67 H CA -0.386 55.559 56.048 -0.171 0.000 1.160 67 H CB 1.817 31.485 29.762 -0.156 0.000 1.820 67 H HN 0.544 nan 8.280 nan 0.000 0.547 68 T N 0.720 115.193 114.554 -0.135 0.000 2.916 68 T HA 0.275 4.626 4.350 0.002 0.000 0.305 68 T C -0.937 173.729 174.700 -0.056 0.000 1.119 68 T CA -0.820 61.202 62.100 -0.129 0.000 1.008 68 T CB 1.533 70.304 68.868 -0.162 0.000 1.129 68 T HN 0.750 nan 8.240 nan 0.000 0.480 69 E N 2.193 122.401 120.200 0.013 0.000 2.360 69 E HA 0.501 4.852 4.350 0.002 0.000 0.269 69 E C -0.710 175.987 176.600 0.160 0.000 1.022 69 E CA -0.098 56.352 56.400 0.082 0.000 0.887 69 E CB 0.460 30.195 29.700 0.058 0.000 0.990 69 E HN 0.453 nan 8.360 nan 0.000 0.426 70 F N -0.857 118.999 119.950 -0.157 0.000 2.678 70 F HA 0.437 4.965 4.527 0.002 0.000 0.308 70 F C -1.264 174.458 175.800 -0.131 0.000 1.118 70 F CA -1.243 56.649 58.000 -0.180 0.000 0.959 70 F CB 1.077 39.818 39.000 -0.432 0.000 1.305 70 F HN 0.073 nan 8.300 nan 0.000 0.443 71 T N 4.683 119.062 114.554 -0.292 0.000 2.821 71 T HA 0.437 4.788 4.350 0.002 0.000 0.307 71 T C -2.765 171.723 174.700 -0.353 0.000 1.034 71 T CA -1.154 60.723 62.100 -0.371 0.000 0.953 71 T CB 0.950 69.744 68.868 -0.123 0.000 0.968 71 T HN 0.453 nan 8.240 nan 0.000 0.462 72 P HA 0.196 nan 4.420 nan 0.000 0.268 72 P C -0.347 177.008 177.300 0.092 0.000 1.205 72 P CA -0.071 62.962 63.100 -0.112 0.000 0.771 72 P CB 0.653 32.327 31.700 -0.044 0.000 0.858 73 T N 1.321 116.017 114.554 0.237 0.000 2.927 73 T HA 0.141 4.491 4.350 0.002 0.000 0.286 73 T C 1.207 176.013 174.700 0.177 0.000 1.040 73 T CA -0.203 61.997 62.100 0.167 0.000 1.010 73 T CB 1.577 70.538 68.868 0.156 0.000 1.177 73 T HN 0.324 nan 8.240 nan 0.000 0.546 74 E N 0.710 120.977 120.200 0.112 0.000 2.204 74 E HA -0.097 4.254 4.350 0.002 0.000 0.194 74 E C 1.770 178.426 176.600 0.092 0.000 0.989 74 E CA 1.806 58.259 56.400 0.088 0.000 0.824 74 E CB -0.029 29.704 29.700 0.054 0.000 0.756 74 E HN 0.756 nan 8.360 nan 0.000 0.477 75 T N -3.139 111.475 114.554 0.100 0.000 3.004 75 T HA 0.181 4.532 4.350 0.002 0.000 0.266 75 T C 0.127 174.880 174.700 0.087 0.000 0.986 75 T CA -0.516 61.631 62.100 0.078 0.000 0.902 75 T CB 0.075 68.971 68.868 0.047 0.000 1.118 75 T HN -0.152 nan 8.240 nan 0.000 0.522 76 D N 3.209 123.686 120.400 0.128 0.000 2.424 76 D HA 0.265 4.906 4.640 0.002 0.000 0.244 76 D C -0.283 176.068 176.300 0.084 0.000 1.134 76 D CA 0.629 54.661 54.000 0.053 0.000 0.881 76 D CB 1.369 42.210 40.800 0.070 0.000 1.191 76 D HN 0.212 nan 8.370 nan 0.000 0.445 77 T N 2.691 117.215 114.554 -0.051 0.000 2.771 77 T HA 0.390 4.741 4.350 0.002 0.000 0.281 77 T C -0.436 174.218 174.700 -0.077 0.000 0.982 77 T CA -0.470 61.691 62.100 0.102 0.000 0.978 77 T CB 0.423 69.380 68.868 0.148 0.000 0.930 77 T HN 0.122 nan 8.240 nan 0.000 0.447 78 Y N 0.979 121.463 120.300 0.307 0.000 2.509 78 Y HA 0.737 5.288 4.550 0.001 0.000 0.341 78 Y C 0.270 176.203 175.900 0.054 0.000 1.038 78 Y CA -1.006 57.169 58.100 0.126 0.000 1.089 78 Y CB 1.870 40.323 38.460 -0.012 0.000 1.241 78 Y HN 0.848 nan 8.280 nan 0.000 0.468 79 A N 0.581 123.408 122.820 0.012 0.000 2.594 79 A HA 0.717 5.038 4.320 0.002 0.000 0.291 79 A C -1.779 175.701 177.584 -0.173 0.000 1.105 79 A CA -0.758 51.136 52.037 -0.238 0.000 0.694 79 A CB 1.226 19.714 19.000 -0.852 0.000 1.291 79 A HN 0.861 nan 8.150 nan 0.000 0.410 80 c N 0.637 119.133 118.600 -0.174 0.000 2.455 80 c HA 0.891 5.462 4.570 0.002 0.000 0.320 80 c C -0.107 173.905 174.090 -0.131 0.000 1.226 80 c CA -0.450 55.802 56.329 -0.128 0.000 1.569 80 c CB 0.707 43.164 42.510 -0.088 0.000 2.200 80 c HN 0.998 nan 8.230 nan 0.000 0.491 81 R N 4.156 124.588 120.500 -0.112 0.000 2.621 81 R HA 0.841 5.182 4.340 0.002 0.000 0.292 81 R C -2.044 174.203 176.300 -0.088 0.000 0.969 81 R CA -0.412 55.630 56.100 -0.095 0.000 0.887 81 R CB 1.772 32.019 30.300 -0.088 0.000 1.180 81 R HN 0.608 nan 8.270 nan 0.000 0.450 82 V N 2.649 122.515 119.914 -0.080 0.000 2.525 82 V HA 0.350 4.471 4.120 0.002 0.000 0.299 82 V C -0.770 175.281 176.094 -0.073 0.000 1.034 82 V CA -0.880 61.359 62.300 -0.101 0.000 0.863 82 V CB 1.682 33.429 31.823 -0.126 0.000 0.999 82 V HN 0.617 nan 8.190 nan 0.000 0.423 83 K N 3.979 124.330 120.400 -0.081 0.000 2.206 83 K HA 0.651 4.972 4.320 0.002 0.000 0.264 83 K C -1.111 175.467 176.600 -0.036 0.000 0.967 83 K CA -0.584 55.673 56.287 -0.050 0.000 0.844 83 K CB 1.201 33.666 32.500 -0.058 0.000 1.099 83 K HN 0.958 nan 8.250 nan 0.000 0.441 84 H N 0.960 119.968 119.070 -0.103 0.000 3.086 84 H HA 0.211 4.767 4.556 0.001 0.000 0.353 84 H C 0.705 176.023 175.328 -0.018 0.000 1.134 84 H CA 0.558 56.549 56.048 -0.094 0.000 1.248 84 H CB 1.936 31.616 29.762 -0.138 0.000 1.878 84 H HN 0.774 nan 8.280 nan 0.000 0.527 85 D N 1.709 121.828 120.400 -0.469 0.000 2.311 85 D HA -0.169 4.472 4.640 0.002 0.000 0.212 85 D C 1.686 177.985 176.300 -0.002 0.000 0.972 85 D CA 1.699 55.588 54.000 -0.185 0.000 0.887 85 D CB -0.105 40.581 40.800 -0.191 0.000 0.915 85 D HN 0.524 nan 8.370 nan 0.000 0.497 86 S N -1.346 114.474 115.700 0.200 0.000 2.481 86 S HA 0.147 4.617 4.470 0.002 0.000 0.231 86 S C 0.905 175.598 174.600 0.154 0.000 0.996 86 S CA 0.182 58.530 58.200 0.247 0.000 0.942 86 S CB -0.280 63.147 63.200 0.377 0.000 0.768 86 S HN 0.583 nan 8.310 nan 0.000 0.520 87 M N 0.789 120.471 119.600 0.137 0.000 2.364 87 M HA 0.571 5.052 4.480 0.002 0.000 0.334 87 M C 1.192 177.522 176.300 0.051 0.000 1.107 87 M CA -0.327 55.022 55.300 0.083 0.000 0.988 87 M CB 1.899 34.544 32.600 0.075 0.000 1.673 87 M HN 0.155 nan 8.290 nan 0.000 0.441 88 A N 1.946 124.789 122.820 0.039 0.000 1.940 88 A HA -0.053 4.268 4.320 0.002 0.000 0.219 88 A C 0.728 178.324 177.584 0.021 0.000 1.176 88 A CA 1.902 53.955 52.037 0.027 0.000 0.631 88 A CB -0.312 18.703 19.000 0.024 0.000 0.814 88 A HN 0.805 nan 8.150 nan 0.000 0.446 89 E N -1.887 118.327 120.200 0.023 0.000 2.416 89 E HA 0.595 4.946 4.350 0.002 0.000 0.273 89 E C -3.389 173.221 176.600 0.017 0.000 0.935 89 E CA -2.299 54.112 56.400 0.018 0.000 0.784 89 E CB 0.161 29.872 29.700 0.018 0.000 1.301 89 E HN 0.202 nan 8.360 nan 0.000 0.454 90 P HA 0.305 nan 4.420 nan 0.000 0.272 90 P C -0.845 176.457 177.300 0.004 0.000 1.240 90 P CA -0.478 62.621 63.100 -0.001 0.000 0.791 90 P CB 0.432 32.124 31.700 -0.012 0.000 0.978 91 K N 0.447 120.842 120.400 -0.007 0.000 2.413 91 K HA 0.437 4.758 4.320 0.002 0.000 0.257 91 K C -1.096 175.494 176.600 -0.016 0.000 0.946 91 K CA -0.352 55.936 56.287 0.001 0.000 0.823 91 K CB 0.872 33.373 32.500 0.003 0.000 1.109 91 K HN 0.347 nan 8.250 nan 0.000 0.427 92 T N 2.508 117.061 114.554 -0.001 0.000 2.824 92 T HA 0.396 4.747 4.350 0.002 0.000 0.280 92 T C -0.876 173.814 174.700 -0.017 0.000 0.995 92 T CA -0.599 61.469 62.100 -0.053 0.000 1.009 92 T CB 1.444 70.278 68.868 -0.056 0.000 0.955 92 T HN 0.236 nan 8.240 nan 0.000 0.452 93 V N 3.815 123.679 119.914 -0.082 0.000 2.443 93 V HA 0.343 4.464 4.120 0.002 0.000 0.293 93 V C -1.034 175.038 176.094 -0.036 0.000 1.021 93 V CA -1.112 61.205 62.300 0.028 0.000 0.848 93 V CB 0.898 32.758 31.823 0.062 0.000 0.998 93 V HN 0.837 nan 8.190 nan 0.000 0.424 94 Y N 2.448 122.811 120.300 0.104 0.000 2.359 94 Y HA 0.208 4.759 4.550 0.002 0.000 0.330 94 Y C 0.301 176.333 175.900 0.220 0.000 1.143 94 Y CA 0.050 58.239 58.100 0.148 0.000 1.318 94 Y CB 0.661 39.186 38.460 0.108 0.000 1.234 94 Y HN 0.757 nan 8.280 nan 0.000 0.522 95 W N 5.249 126.654 121.300 0.174 0.000 2.264 95 W HA 0.096 4.757 4.660 0.002 0.000 0.331 95 W C -0.635 175.993 176.519 0.181 0.000 1.364 95 W CA -0.524 56.909 57.345 0.147 0.000 1.253 95 W CB 0.297 29.836 29.460 0.132 0.000 1.215 95 W HN 0.426 nan 8.180 nan 0.000 0.561 96 D N 5.387 125.652 120.400 -0.224 0.000 2.481 96 D HA 0.191 4.832 4.640 0.002 0.000 0.246 96 D C 1.083 176.952 176.300 -0.718 0.000 1.109 96 D CA -0.554 53.201 54.000 -0.408 0.000 0.845 96 D CB 1.173 41.903 40.800 -0.118 0.000 1.160 96 D HN 0.595 nan 8.370 nan 0.000 0.534 97 R N 2.249 122.169 120.500 -0.967 0.000 2.115 97 R HA -0.028 4.313 4.340 0.002 0.000 0.230 97 R C 0.535 176.713 176.300 -0.203 0.000 1.111 97 R CA 0.854 56.509 56.100 -0.741 0.000 0.976 97 R CB -0.082 29.823 30.300 -0.659 0.000 0.870 97 R HN 0.230 nan 8.270 nan 0.000 0.445 98 D N 0.255 120.552 120.400 -0.172 0.000 2.378 98 D HA 0.028 4.669 4.640 0.002 0.000 0.227 98 D C 0.705 176.990 176.300 -0.025 0.000 1.012 98 D CA 0.984 54.945 54.000 -0.065 0.000 0.905 98 D CB 0.133 40.897 40.800 -0.060 0.000 0.895 98 D HN 0.325 nan 8.370 nan 0.000 0.532 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411