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 1vbx_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.006 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.700 31.700 0.000 0.000 0.726 5 E N 0.375 120.583 120.200 0.013 0.000 2.494 5 E HA 0.437 4.788 4.350 0.000 0.000 0.262 5 E C 0.112 176.729 176.600 0.028 0.000 1.294 5 E CA 0.509 56.924 56.400 0.025 0.000 1.062 5 E CB -0.052 29.668 29.700 0.034 0.000 0.982 5 E HN 0.487 nan 8.360 nan 0.000 0.495 6 T N 0.944 115.533 114.554 0.057 0.000 2.932 6 T HA 0.624 4.974 4.350 0.000 0.000 0.289 6 T C -0.129 174.606 174.700 0.059 0.000 1.039 6 T CA -0.862 61.273 62.100 0.059 0.000 1.024 6 T CB 1.060 69.981 68.868 0.089 0.000 1.090 6 T HN 0.445 nan 8.240 nan 0.000 0.496 7 R N 1.329 121.816 120.500 -0.022 0.000 2.500 7 R HA 0.386 4.726 4.340 0.000 0.000 0.275 7 R C -2.617 173.450 176.300 -0.388 0.000 1.051 7 R CA -2.423 53.599 56.100 -0.130 0.000 1.088 7 R CB -0.282 29.952 30.300 -0.110 0.000 1.063 7 R HN 0.377 nan 8.270 nan 0.000 0.511 8 P HA -0.049 nan 4.420 nan 0.000 0.264 8 P C -0.256 176.517 177.300 -0.878 0.000 1.179 8 P CA 0.594 62.763 63.100 -1.553 0.000 0.763 8 P CB 0.472 31.689 31.700 -0.804 0.000 0.806 9 N N 0.943 119.180 118.700 -0.772 0.000 2.610 9 N HA 0.140 4.880 4.740 0.000 0.000 0.264 9 N C 0.421 175.964 175.510 0.054 0.000 1.348 9 N CA -0.453 52.516 53.050 -0.134 0.000 0.819 9 N CB 0.777 39.297 38.487 0.055 0.000 1.521 9 N HN 0.313 nan 8.380 nan 0.000 0.497 10 H N -0.509 118.617 119.070 0.093 0.000 2.495 10 H HA 0.134 4.690 4.556 0.000 0.000 0.287 10 H C 0.013 175.481 175.328 0.234 0.000 1.033 10 H CA 1.299 57.437 56.048 0.150 0.000 1.307 10 H CB 0.416 30.246 29.762 0.112 0.000 1.401 10 H HN 0.253 nan 8.280 nan 0.000 0.555 11 T N 1.430 116.186 114.554 0.337 0.000 2.855 11 T HA 0.457 4.807 4.350 0.000 0.000 0.281 11 T C -0.054 174.814 174.700 0.280 0.000 1.007 11 T CA -0.778 61.501 62.100 0.299 0.000 1.009 11 T CB 1.413 70.454 68.868 0.290 0.000 0.983 11 T HN 0.179 nan 8.240 nan 0.000 0.455 12 I N 0.667 121.344 120.570 0.178 0.000 2.412 12 I HA 0.630 4.800 4.170 0.000 0.000 0.296 12 I C -1.016 175.068 176.117 -0.055 0.000 0.987 12 I CA -1.292 60.031 61.300 0.038 0.000 1.180 12 I CB 1.238 39.180 38.000 -0.096 0.000 1.340 12 I HN 0.591 nan 8.210 nan 0.000 0.455 13 Y N 6.888 127.047 120.300 -0.235 0.000 2.335 13 Y HA 0.709 5.259 4.550 0.000 0.000 0.339 13 Y C -0.939 174.765 175.900 -0.326 0.000 0.987 13 Y CA -0.605 57.231 58.100 -0.440 0.000 1.140 13 Y CB 0.990 39.207 38.460 -0.405 0.000 1.173 13 Y HN 0.529 nan 8.280 nan 0.000 0.486 14 I N 7.575 127.672 120.570 -0.788 0.000 2.441 14 I HA 0.409 4.579 4.170 0.000 0.000 0.295 14 I C -0.776 174.912 176.117 -0.716 0.000 0.994 14 I CA -0.825 60.139 61.300 -0.559 0.000 1.144 14 I CB 1.685 39.497 38.000 -0.314 0.000 1.314 14 I HN 0.746 nan 8.210 nan 0.000 0.445 15 N N 4.303 122.751 118.700 -0.420 0.000 3.204 15 N HA 0.270 5.010 4.740 0.000 0.000 0.285 15 N C -0.359 175.100 175.510 -0.085 0.000 1.536 15 N CA -0.873 52.006 53.050 -0.284 0.000 0.832 15 N CB 1.280 39.610 38.487 -0.262 0.000 1.645 15 N HN 0.754 nan 8.380 nan 0.000 0.586 16 N N -1.105 117.578 118.700 -0.027 0.000 2.776 16 N HA -0.153 4.587 4.740 0.000 0.000 0.249 16 N C -1.255 174.288 175.510 0.055 0.000 1.111 16 N CA 0.062 53.125 53.050 0.021 0.000 0.711 16 N CB -0.943 37.562 38.487 0.029 0.000 1.065 16 N HN 0.492 nan 8.380 nan 0.000 0.556 17 L N 0.787 122.042 121.223 0.054 0.000 2.399 17 L HA 0.264 4.604 4.340 0.000 0.000 0.266 17 L C 1.157 178.074 176.870 0.079 0.000 1.114 17 L CA -0.695 54.219 54.840 0.124 0.000 0.804 17 L CB 0.727 42.861 42.059 0.126 0.000 1.146 17 L HN 0.169 nan 8.230 nan 0.000 0.451 18 N N 1.761 120.511 118.700 0.084 0.000 2.429 18 N HA -0.067 4.673 4.740 0.000 0.000 0.271 18 N C 0.579 176.045 175.510 -0.073 0.000 1.272 18 N CA 0.411 53.453 53.050 -0.012 0.000 0.921 18 N CB 0.745 39.199 38.487 -0.055 0.000 1.128 18 N HN 0.598 nan 8.380 nan 0.000 0.481 19 E N 2.922 123.097 120.200 -0.042 0.000 2.418 19 E HA -0.122 4.228 4.350 0.000 0.000 0.197 19 E C 1.352 177.909 176.600 -0.071 0.000 1.026 19 E CA 0.832 57.206 56.400 -0.045 0.000 0.862 19 E CB 0.101 29.791 29.700 -0.018 0.000 0.799 19 E HN 0.709 nan 8.360 nan 0.000 0.518 20 K N 0.715 121.059 120.400 -0.093 0.000 2.505 20 K HA 0.053 4.374 4.320 0.000 0.000 0.192 20 K C 0.426 176.937 176.600 -0.147 0.000 1.025 20 K CA 0.474 56.704 56.287 -0.096 0.000 1.086 20 K CB -0.378 32.077 32.500 -0.075 0.000 0.840 20 K HN -0.057 nan 8.250 nan 0.000 0.514 21 I N 2.074 122.510 120.570 -0.224 0.000 2.331 21 I HA 0.191 4.361 4.170 0.000 0.000 0.292 21 I C 0.202 176.225 176.117 -0.158 0.000 0.998 21 I CA -1.316 59.808 61.300 -0.292 0.000 1.267 21 I CB 1.683 39.300 38.000 -0.637 0.000 1.386 21 I HN 0.162 nan 8.210 nan 0.000 0.476 22 K N 5.322 125.659 120.400 -0.105 0.000 2.414 22 K HA -0.010 4.311 4.320 0.000 0.000 0.272 22 K C 1.244 177.826 176.600 -0.030 0.000 0.993 22 K CA -0.136 56.121 56.287 -0.050 0.000 0.964 22 K CB 0.729 33.212 32.500 -0.028 0.000 0.925 22 K HN 0.483 nan 8.250 nan 0.000 0.487 23 K N 2.229 122.625 120.400 -0.007 0.000 2.020 23 K HA -0.299 4.021 4.320 0.000 0.000 0.212 23 K C 1.487 178.107 176.600 0.033 0.000 1.050 23 K CA 2.510 58.807 56.287 0.016 0.000 0.929 23 K CB -0.124 32.386 32.500 0.017 0.000 0.714 23 K HN 0.675 nan 8.250 nan 0.000 0.443 24 D N 0.075 120.491 120.400 0.026 0.000 2.123 24 D HA -0.209 4.431 4.640 0.000 0.000 0.196 24 D C 1.947 178.281 176.300 0.057 0.000 0.992 24 D CA 1.585 55.606 54.000 0.035 0.000 0.833 24 D CB 0.039 40.853 40.800 0.024 0.000 0.954 24 D HN 0.415 nan 8.370 nan 0.000 0.455 25 E N -0.789 119.442 120.200 0.052 0.000 2.072 25 E HA -0.173 4.177 4.350 0.000 0.000 0.191 25 E C 2.115 178.804 176.600 0.147 0.000 0.985 25 E CA 0.557 57.009 56.400 0.086 0.000 0.801 25 E CB -0.173 29.563 29.700 0.061 0.000 0.750 25 E HN 0.295 nan 8.360 nan 0.000 0.452 26 L N 1.719 123.010 121.223 0.113 0.000 1.989 26 L HA -0.200 4.140 4.340 0.000 0.000 0.211 26 L C 2.040 179.064 176.870 0.258 0.000 1.071 26 L CA 1.994 56.955 54.840 0.202 0.000 0.749 26 L CB -0.436 41.688 42.059 0.108 0.000 0.890 26 L HN 0.001 nan 8.230 nan 0.000 0.431 27 K N -0.639 119.862 120.400 0.169 0.000 2.074 27 K HA -0.192 4.128 4.320 0.000 0.000 0.209 27 K C 2.060 178.778 176.600 0.196 0.000 1.048 27 K CA 1.624 58.007 56.287 0.159 0.000 0.926 27 K CB -0.184 32.372 32.500 0.092 0.000 0.713 27 K HN 0.320 nan 8.250 nan 0.000 0.444 28 K N 0.536 121.042 120.400 0.177 0.000 1.985 28 K HA -0.067 4.253 4.320 0.000 0.000 0.210 28 K C 2.371 179.128 176.600 0.261 0.000 1.047 28 K CA 1.333 57.729 56.287 0.183 0.000 0.932 28 K CB -0.487 32.093 32.500 0.133 0.000 0.716 28 K HN -0.013 nan 8.250 nan 0.000 0.439 29 S N 1.758 117.638 115.700 0.301 0.000 2.387 29 S HA -0.119 4.352 4.470 0.000 0.000 0.230 29 S C 2.084 176.975 174.600 0.486 0.000 1.035 29 S CA 1.087 59.513 58.200 0.377 0.000 1.014 29 S CB -0.287 63.166 63.200 0.422 0.000 0.836 29 S HN 0.194 nan 8.310 nan 0.000 0.466 30 L N -0.062 121.458 121.223 0.495 0.000 2.093 30 L HA -0.131 4.209 4.340 0.000 0.000 0.208 30 L C 2.406 179.484 176.870 0.347 0.000 1.085 30 L CA 1.504 56.579 54.840 0.393 0.000 0.755 30 L CB -0.419 41.846 42.059 0.343 0.000 0.904 30 L HN 0.366 nan 8.230 nan 0.000 0.435 31 H N -0.350 118.845 119.070 0.208 0.000 2.389 31 H HA -0.078 4.478 4.556 0.000 0.000 0.299 31 H C 2.123 177.529 175.328 0.131 0.000 1.081 31 H CA 1.211 57.352 56.048 0.156 0.000 1.345 31 H CB 0.141 29.964 29.762 0.101 0.000 1.393 31 H HN 0.285 nan 8.280 nan 0.000 0.520 32 A N 0.990 123.911 122.820 0.169 0.000 1.917 32 A HA -0.151 4.169 4.320 0.000 0.000 0.219 32 A C 2.308 179.867 177.584 -0.042 0.000 1.182 32 A CA 1.909 53.990 52.037 0.074 0.000 0.633 32 A CB -0.871 18.204 19.000 0.124 0.000 0.819 32 A HN 0.705 nan 8.150 nan 0.000 0.448 33 I N -6.738 113.782 120.570 -0.084 0.000 3.968 33 I HA 0.328 4.498 4.170 0.000 0.000 0.328 33 I C 1.330 177.203 176.117 -0.407 0.000 1.290 33 I CA 0.414 61.537 61.300 -0.295 0.000 1.163 33 I CB 0.151 37.886 38.000 -0.442 0.000 1.024 33 I HN 0.045 nan 8.210 nan 0.000 0.413 34 F N 1.664 121.606 119.950 -0.014 0.000 2.694 34 F HA 0.142 4.669 4.527 0.000 0.000 0.292 34 F C 2.682 178.586 175.800 0.173 0.000 1.121 34 F CA 0.645 58.760 58.000 0.192 0.000 1.352 34 F CB 0.070 39.165 39.000 0.158 0.000 1.107 34 F HN 0.119 nan 8.300 nan 0.000 0.597 35 S N 1.002 116.689 115.700 -0.021 0.000 2.469 35 S HA -0.241 4.229 4.470 0.000 0.000 0.238 35 S C 1.896 176.490 174.600 -0.010 0.000 0.998 35 S CA 1.087 59.215 58.200 -0.121 0.000 0.957 35 S CB -0.774 62.121 63.200 -0.508 0.000 0.764 35 S HN 0.580 nan 8.310 nan 0.000 0.514 36 R N -0.266 120.160 120.500 -0.123 0.000 2.276 36 R HA 0.227 4.567 4.340 0.000 0.000 0.203 36 R C 1.024 177.139 176.300 -0.309 0.000 1.017 36 R CA 0.756 56.695 56.100 -0.268 0.000 1.010 36 R CB -0.784 29.241 30.300 -0.458 0.000 0.900 36 R HN 0.427 nan 8.270 nan 0.000 0.469 37 F N 0.744 120.747 119.950 0.088 0.000 2.743 37 F HA 0.389 4.916 4.527 0.000 0.000 0.297 37 F C 1.190 177.001 175.800 0.019 0.000 1.131 37 F CA 0.775 58.779 58.000 0.006 0.000 1.426 37 F CB 0.628 39.576 39.000 -0.086 0.000 1.116 37 F HN 0.340 nan 8.300 nan 0.000 0.583 38 G N -0.369 108.612 108.800 0.301 0.000 2.361 38 G HA2 0.063 4.023 3.960 0.000 0.000 0.305 38 G HA3 0.063 4.023 3.960 0.000 0.000 0.305 38 G C -1.493 173.614 174.900 0.346 0.000 1.367 38 G CA -1.172 44.090 45.100 0.269 0.000 0.951 38 G HN 0.006 nan 8.290 nan 0.000 0.615 39 Q N -0.620 119.331 119.800 0.253 0.000 2.349 39 Q HA 0.368 4.708 4.340 0.000 0.000 0.287 39 Q C -0.298 175.840 176.000 0.230 0.000 1.044 39 Q CA 0.322 56.250 55.803 0.209 0.000 0.918 39 Q CB 0.288 29.119 28.738 0.154 0.000 1.242 39 Q HN 0.431 nan 8.270 nan 0.000 0.405 40 I N 5.789 126.441 120.570 0.138 0.000 2.355 40 I HA 0.054 4.224 4.170 0.000 0.000 0.288 40 I C 0.671 176.801 176.117 0.021 0.000 0.999 40 I CA -0.454 60.837 61.300 -0.015 0.000 1.163 40 I CB 1.327 39.296 38.000 -0.053 0.000 1.316 40 I HN 0.786 nan 8.210 nan 0.000 0.454 41 L N 3.908 125.129 121.223 -0.003 0.000 2.109 41 L HA 0.064 4.405 4.340 0.000 0.000 0.207 41 L C 0.372 177.233 176.870 -0.014 0.000 1.086 41 L CA 1.240 56.084 54.840 0.006 0.000 0.760 41 L CB -0.183 41.881 42.059 0.009 0.000 0.910 41 L HN 0.659 nan 8.230 nan 0.000 0.437 42 D N -2.199 118.180 120.400 -0.036 0.000 2.755 42 D HA 0.415 5.056 4.640 0.000 0.000 0.277 42 D C -1.537 174.743 176.300 -0.033 0.000 1.261 42 D CA -0.467 53.516 54.000 -0.029 0.000 0.759 42 D CB 1.499 42.286 40.800 -0.020 0.000 1.279 42 D HN -0.145 nan 8.370 nan 0.000 0.420 43 I N 1.763 122.330 120.570 -0.005 0.000 2.500 43 I HA 0.310 4.480 4.170 0.000 0.000 0.286 43 I C -1.054 175.092 176.117 0.048 0.000 1.063 43 I CA -0.797 60.515 61.300 0.020 0.000 1.062 43 I CB 1.552 39.574 38.000 0.036 0.000 1.223 43 I HN 0.150 nan 8.210 nan 0.000 0.435 44 L N 7.423 128.699 121.223 0.089 0.000 2.295 44 L HA 0.633 4.973 4.340 0.000 0.000 0.285 44 L C -0.206 176.750 176.870 0.144 0.000 1.035 44 L CA -0.654 54.237 54.840 0.085 0.000 0.806 44 L CB 1.637 43.712 42.059 0.027 0.000 1.214 44 L HN 0.251 nan 8.230 nan 0.000 0.426 45 V N 1.857 121.830 119.914 0.098 0.000 2.733 45 V HA 0.686 4.806 4.120 0.000 0.000 0.306 45 V C -0.652 175.485 176.094 0.072 0.000 1.084 45 V CA -0.445 61.916 62.300 0.102 0.000 0.905 45 V CB 2.403 34.275 31.823 0.082 0.000 1.010 45 V HN 0.780 nan 8.190 nan 0.000 0.424 46 S N 3.901 119.649 115.700 0.079 0.000 2.536 46 S HA 0.590 5.060 4.470 0.000 0.000 0.287 46 S C 0.184 174.813 174.600 0.048 0.000 1.101 46 S CA -0.736 57.497 58.200 0.056 0.000 0.950 46 S CB 1.788 65.023 63.200 0.058 0.000 1.056 46 S HN 0.684 nan 8.310 nan 0.000 0.481 47 R N 1.630 122.149 120.500 0.031 0.000 2.432 47 R HA 0.167 4.507 4.340 0.000 0.000 0.260 47 R C 0.748 177.062 176.300 0.022 0.000 0.935 47 R CA 0.022 56.135 56.100 0.022 0.000 1.080 47 R CB 0.121 30.427 30.300 0.010 0.000 1.155 47 R HN 0.771 nan 8.270 nan 0.000 0.531 48 S N 0.393 116.110 115.700 0.029 0.000 2.598 48 S HA -0.035 4.435 4.470 0.000 0.000 0.256 48 S C 1.391 176.009 174.600 0.030 0.000 1.350 48 S CA -0.543 57.672 58.200 0.026 0.000 0.984 48 S CB 0.805 64.022 63.200 0.028 0.000 0.930 48 S HN 0.164 nan 8.310 nan 0.000 0.577 49 L N 0.567 121.806 121.223 0.026 0.000 2.079 49 L HA -0.020 4.320 4.340 0.000 0.000 0.210 49 L C 2.386 179.279 176.870 0.037 0.000 1.081 49 L CA 2.035 56.891 54.840 0.027 0.000 0.752 49 L CB -0.772 41.301 42.059 0.022 0.000 0.896 49 L HN 0.920 nan 8.230 nan 0.000 0.433 50 K N -1.837 118.589 120.400 0.044 0.000 2.262 50 K HA -0.001 4.319 4.320 0.000 0.000 0.200 50 K C 1.465 178.115 176.600 0.084 0.000 1.049 50 K CA 0.645 56.967 56.287 0.059 0.000 0.979 50 K CB 0.148 32.680 32.500 0.053 0.000 0.773 50 K HN 0.260 nan 8.250 nan 0.000 0.474 51 M N 1.767 121.418 119.600 0.084 0.000 2.371 51 M HA 0.080 4.560 4.480 0.000 0.000 0.246 51 M C 0.125 176.482 176.300 0.095 0.000 1.103 51 M CA 0.090 55.460 55.300 0.117 0.000 1.010 51 M CB 0.157 32.829 32.600 0.120 0.000 1.457 51 M HN 0.073 nan 8.290 nan 0.000 0.486 52 R N -0.024 120.513 120.500 0.063 0.000 2.694 52 R HA 0.395 4.735 4.340 0.000 0.000 0.268 52 R C 0.932 177.252 176.300 0.033 0.000 1.061 52 R CA 0.901 57.026 56.100 0.041 0.000 1.133 52 R CB -0.076 30.239 30.300 0.026 0.000 1.020 52 R HN 0.298 nan 8.270 nan 0.000 0.475 53 G N 0.461 109.271 108.800 0.017 0.000 2.162 53 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 53 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 53 G C -0.280 174.598 174.900 -0.037 0.000 0.976 53 G CA 0.757 45.859 45.100 0.004 0.000 0.655 53 G HN 0.693 nan 8.290 nan 0.000 0.533 54 Q N -1.026 118.744 119.800 -0.049 0.000 2.552 54 Q HA 0.877 5.217 4.340 0.000 0.000 0.289 54 Q C -0.243 175.678 176.000 -0.132 0.000 1.097 54 Q CA -0.359 55.326 55.803 -0.197 0.000 0.812 54 Q CB 2.352 30.993 28.738 -0.162 0.000 1.460 54 Q HN 1.309 nan 8.270 nan 0.000 0.452 55 A N 0.468 123.113 122.820 -0.293 0.000 2.594 55 A HA 0.670 4.990 4.320 0.000 0.000 0.296 55 A C -2.075 175.365 177.584 -0.240 0.000 1.056 55 A CA -0.632 51.355 52.037 -0.083 0.000 0.693 55 A CB 0.887 19.863 19.000 -0.039 0.000 1.278 55 A HN 0.476 nan 8.150 nan 0.000 0.408 56 F N 1.198 121.119 119.950 -0.047 0.000 2.403 56 F HA 0.523 5.050 4.527 0.000 0.000 0.355 56 F C 0.101 175.850 175.800 -0.086 0.000 1.119 56 F CA -0.713 57.273 58.000 -0.023 0.000 1.007 56 F CB 2.170 41.194 39.000 0.041 0.000 1.194 56 F HN 0.291 nan 8.300 nan 0.000 0.443 57 V N 5.517 125.398 119.914 -0.055 0.000 2.364 57 V HA 0.320 4.440 4.120 0.000 0.000 0.272 57 V C 0.244 176.233 176.094 -0.174 0.000 1.036 57 V CA -0.559 61.608 62.300 -0.222 0.000 0.880 57 V CB 1.132 32.646 31.823 -0.515 0.000 0.991 57 V HN 0.514 nan 8.190 nan 0.000 0.460 58 I N 5.982 126.461 120.570 -0.151 0.000 2.307 58 I HA 0.341 4.511 4.170 0.000 0.000 0.287 58 I C -0.334 175.723 176.117 -0.100 0.000 1.054 58 I CA -0.083 61.196 61.300 -0.036 0.000 1.218 58 I CB 0.305 38.316 38.000 0.019 0.000 1.398 58 I HN 0.387 nan 8.210 nan 0.000 0.475 59 F N 5.527 125.541 119.950 0.106 0.000 2.389 59 F HA 0.225 4.753 4.527 0.000 0.000 0.337 59 F C 1.656 177.569 175.800 0.188 0.000 1.112 59 F CA -0.101 57.974 58.000 0.126 0.000 1.192 59 F CB 0.680 39.740 39.000 0.100 0.000 1.185 59 F HN 0.370 nan 8.300 nan 0.000 0.552 60 K N 1.288 121.907 120.400 0.364 0.000 2.025 60 K HA -0.053 4.267 4.320 0.000 0.000 0.207 60 K C -0.136 176.696 176.600 0.385 0.000 1.049 60 K CA 1.373 57.831 56.287 0.284 0.000 0.933 60 K CB 0.038 32.656 32.500 0.196 0.000 0.714 60 K HN 0.679 nan 8.250 nan 0.000 0.438 61 E N 0.325 120.700 120.200 0.291 0.000 2.158 61 E HA 0.109 4.459 4.350 0.000 0.000 0.271 61 E C 0.997 177.596 176.600 -0.001 0.000 0.911 61 E CA -0.405 56.087 56.400 0.153 0.000 0.767 61 E CB 2.176 31.933 29.700 0.095 0.000 1.120 61 E HN -0.246 nan 8.360 nan 0.000 0.405 62 V N 2.416 122.175 119.914 -0.258 0.000 2.439 62 V HA -0.343 3.777 4.120 0.000 0.000 0.253 62 V C 2.356 178.373 176.094 -0.129 0.000 1.074 62 V CA 2.514 64.643 62.300 -0.285 0.000 1.076 62 V CB -0.851 30.733 31.823 -0.398 0.000 0.664 62 V HN 0.800 nan 8.190 nan 0.000 0.461 63 S N -0.135 115.507 115.700 -0.097 0.000 2.370 63 S HA -0.248 4.222 4.470 0.000 0.000 0.226 63 S C 2.050 176.575 174.600 -0.125 0.000 1.033 63 S CA 1.824 59.980 58.200 -0.074 0.000 1.011 63 S CB -0.694 62.482 63.200 -0.040 0.000 0.852 63 S HN 0.546 nan 8.310 nan 0.000 0.457 64 S N 2.654 118.256 115.700 -0.164 0.000 2.359 64 S HA 0.001 4.471 4.470 0.000 0.000 0.224 64 S C 2.402 176.517 174.600 -0.808 0.000 1.035 64 S CA 1.217 59.192 58.200 -0.375 0.000 1.018 64 S CB -1.040 61.985 63.200 -0.291 0.000 0.876 64 S HN 0.823 nan 8.310 nan 0.000 0.448 65 A N 1.267 123.701 122.820 -0.642 0.000 1.908 65 A HA -0.142 4.178 4.320 0.000 0.000 0.218 65 A C 2.350 179.736 177.584 -0.331 0.000 1.181 65 A CA 2.167 53.919 52.037 -0.475 0.000 0.627 65 A CB -1.434 17.607 19.000 0.070 0.000 0.818 65 A HN 0.485 nan 8.150 nan 0.000 0.445 66 T N 0.362 114.838 114.554 -0.129 0.000 2.652 66 T HA -0.165 4.185 4.350 0.000 0.000 0.267 66 T C 1.901 176.467 174.700 -0.223 0.000 1.039 66 T CA 1.780 63.839 62.100 -0.069 0.000 1.153 66 T CB -0.501 68.393 68.868 0.043 0.000 0.863 66 T HN 0.573 nan 8.240 nan 0.000 0.428 67 N N 1.284 119.841 118.700 -0.238 0.000 2.025 67 N HA -0.057 4.683 4.740 0.000 0.000 0.194 67 N C 2.082 177.240 175.510 -0.586 0.000 1.044 67 N CA 1.575 54.486 53.050 -0.232 0.000 0.851 67 N CB -0.703 37.772 38.487 -0.020 0.000 1.036 67 N HN 0.393 nan 8.380 nan 0.000 0.422 68 A N 0.457 122.637 122.820 -1.067 0.000 1.958 68 A HA -0.171 4.149 4.320 0.000 0.000 0.221 68 A C 2.100 179.288 177.584 -0.660 0.000 1.178 68 A CA 1.353 52.492 52.037 -1.497 0.000 0.642 68 A CB -0.875 17.542 19.000 -0.972 0.000 0.816 68 A HN 0.309 nan 8.150 nan 0.000 0.453 69 L N -0.189 120.734 121.223 -0.498 0.000 1.976 69 L HA -0.133 4.207 4.340 0.000 0.000 0.209 69 L C 2.438 179.145 176.870 -0.272 0.000 1.071 69 L CA 2.230 56.843 54.840 -0.378 0.000 0.746 69 L CB -0.983 40.764 42.059 -0.520 0.000 0.890 69 L HN 0.397 nan 8.230 nan 0.000 0.432 70 R N -0.890 119.464 120.500 -0.243 0.000 2.081 70 R HA -0.099 4.241 4.340 0.000 0.000 0.235 70 R C 2.163 178.397 176.300 -0.110 0.000 1.131 70 R CA 1.575 57.589 56.100 -0.143 0.000 0.960 70 R CB -0.457 29.785 30.300 -0.098 0.000 0.856 70 R HN 0.432 nan 8.270 nan 0.000 0.436 71 S N 0.239 115.850 115.700 -0.150 0.000 2.406 71 S HA -0.002 4.468 4.470 0.000 0.000 0.228 71 S C 1.594 176.167 174.600 -0.044 0.000 1.020 71 S CA 0.960 59.132 58.200 -0.046 0.000 0.965 71 S CB 0.142 63.413 63.200 0.117 0.000 0.798 71 S HN 0.199 nan 8.310 nan 0.000 0.488 72 M N 0.716 120.245 119.600 -0.118 0.000 2.333 72 M HA 0.305 4.785 4.480 0.000 0.000 0.257 72 M C 0.404 176.722 176.300 0.030 0.000 1.078 72 M CA -0.018 55.238 55.300 -0.074 0.000 1.005 72 M CB -1.076 31.428 32.600 -0.159 0.000 1.444 72 M HN 0.173 nan 8.290 nan 0.000 0.496 73 Q N 1.515 121.314 119.800 -0.002 0.000 2.283 73 Q HA 0.296 4.636 4.340 0.000 0.000 0.301 73 Q C 1.211 177.249 176.000 0.063 0.000 1.063 73 Q CA 1.919 57.730 55.803 0.014 0.000 0.952 73 Q CB 0.115 28.840 28.738 -0.022 0.000 1.166 73 Q HN 0.683 nan 8.270 nan 0.000 0.381 74 G N 3.393 112.238 108.800 0.075 0.000 2.184 74 G HA2 -0.338 3.623 3.960 0.000 0.000 0.264 74 G HA3 -0.338 3.623 3.960 0.000 0.000 0.264 74 G C -0.127 174.849 174.900 0.127 0.000 0.975 74 G CA 0.063 45.211 45.100 0.081 0.000 0.642 74 G HN 0.664 nan 8.290 nan 0.000 0.536 75 F N 2.691 122.640 119.950 -0.002 0.000 2.578 75 F HA 0.498 5.025 4.527 0.000 0.000 0.381 75 F C -1.727 174.103 175.800 0.050 0.000 1.069 75 F CA -1.915 56.085 58.000 0.001 0.000 1.231 75 F CB 0.798 39.766 39.000 -0.052 0.000 1.086 75 F HN -0.063 nan 8.300 nan 0.000 0.564 76 P HA 0.088 nan 4.420 nan 0.000 0.271 76 P C -1.375 175.718 177.300 -0.345 0.000 1.233 76 P CA 0.394 63.278 63.100 -0.360 0.000 0.764 76 P CB 0.211 31.680 31.700 -0.385 0.000 0.825 77 F N 4.986 124.830 119.950 -0.177 0.000 2.585 77 F HA 0.325 4.852 4.527 0.000 0.000 0.319 77 F C -0.621 175.222 175.800 0.071 0.000 1.165 77 F CA -0.746 57.225 58.000 -0.049 0.000 0.949 77 F CB 0.758 39.860 39.000 0.170 0.000 1.218 77 F HN 0.286 nan 8.300 nan 0.000 0.453 78 Y N 5.615 125.734 120.300 -0.301 0.000 3.168 78 Y HA -0.288 4.262 4.550 0.000 0.000 0.207 78 Y C 0.890 176.726 175.900 -0.106 0.000 1.280 78 Y CA 1.229 59.175 58.100 -0.257 0.000 1.235 78 Y CB -1.522 36.750 38.460 -0.313 0.000 1.370 78 Y HN 0.787 nan 8.280 nan 0.000 0.537 79 D N -2.352 118.052 120.400 0.007 0.000 3.046 79 D HA -0.221 4.420 4.640 0.000 0.000 0.210 79 D C 0.125 176.441 176.300 0.027 0.000 1.124 79 D CA 1.625 55.628 54.000 0.005 0.000 0.986 79 D CB -0.618 40.191 40.800 0.015 0.000 1.118 79 D HN 0.587 nan 8.370 nan 0.000 0.416 80 K N -0.113 120.329 120.400 0.070 0.000 2.426 80 K HA 0.491 4.811 4.320 0.000 0.000 0.251 80 K C -2.908 173.746 176.600 0.090 0.000 0.941 80 K CA -1.761 54.572 56.287 0.076 0.000 0.808 80 K CB 2.639 35.197 32.500 0.097 0.000 1.265 80 K HN -0.260 nan 8.250 nan 0.000 0.432 81 P HA 0.088 nan 4.420 nan 0.000 0.275 81 P C -0.624 176.730 177.300 0.089 0.000 1.276 81 P CA -0.120 63.015 63.100 0.059 0.000 0.782 81 P CB 0.464 32.185 31.700 0.034 0.000 0.851 82 M N 4.222 123.898 119.600 0.127 0.000 2.248 82 M HA 0.077 4.558 4.480 0.000 0.000 0.345 82 M C 0.368 176.706 176.300 0.063 0.000 1.243 82 M CA 0.313 55.681 55.300 0.113 0.000 1.090 82 M CB 0.292 32.979 32.600 0.144 0.000 1.683 82 M HN 0.176 nan 8.290 nan 0.000 0.450 83 R N 5.690 126.202 120.500 0.020 0.000 2.393 83 R HA 0.636 4.977 4.340 0.000 0.000 0.315 83 R C -1.799 174.478 176.300 -0.039 0.000 0.952 83 R CA -0.452 55.648 56.100 0.001 0.000 0.842 83 R CB 0.855 31.161 30.300 0.009 0.000 1.163 83 R HN 0.781 nan 8.270 nan 0.000 0.450 84 I N 3.243 123.786 120.570 -0.044 0.000 2.603 84 I HA 0.442 4.612 4.170 0.000 0.000 0.300 84 I C -0.160 175.902 176.117 -0.092 0.000 1.017 84 I CA -0.837 60.408 61.300 -0.091 0.000 1.098 84 I CB 2.226 40.155 38.000 -0.118 0.000 1.279 84 I HN 0.624 nan 8.210 nan 0.000 0.437 85 Q N 2.453 122.202 119.800 -0.087 0.000 2.707 85 Q HA 0.461 4.801 4.340 0.000 0.000 0.307 85 Q C -1.798 174.142 176.000 -0.101 0.000 0.934 85 Q CA -0.979 54.772 55.803 -0.087 0.000 0.753 85 Q CB 2.285 31.057 28.738 0.057 0.000 1.478 85 Q HN 0.352 nan 8.270 nan 0.000 0.458 86 Y N 0.436 120.744 120.300 0.012 0.000 2.320 86 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 86 Y C 0.330 176.248 175.900 0.030 0.000 1.190 86 Y CA -0.459 57.651 58.100 0.017 0.000 1.215 86 Y CB 1.147 39.607 38.460 -0.000 0.000 1.221 86 Y HN 0.657 nan 8.280 nan 0.000 0.486 87 A N 3.109 126.082 122.820 0.255 0.000 2.425 87 A HA 0.171 4.491 4.320 0.000 0.000 0.249 87 A C 1.236 178.895 177.584 0.125 0.000 1.084 87 A CA -0.453 51.700 52.037 0.193 0.000 0.781 87 A CB 0.286 19.481 19.000 0.326 0.000 1.019 87 A HN 0.997 nan 8.150 nan 0.000 0.490 88 K N 0.049 120.481 120.400 0.054 0.000 2.074 88 K HA -0.127 4.193 4.320 0.000 0.000 0.209 88 K C 1.058 177.684 176.600 0.043 0.000 1.048 88 K CA 2.044 58.347 56.287 0.026 0.000 0.926 88 K CB -0.268 32.228 32.500 -0.007 0.000 0.713 88 K HN 0.947 nan 8.250 nan 0.000 0.444 89 T N -1.709 112.885 114.554 0.068 0.000 2.888 89 T HA 0.260 4.610 4.350 0.000 0.000 0.288 89 T C -0.857 173.888 174.700 0.076 0.000 1.063 89 T CA -1.198 60.933 62.100 0.052 0.000 1.010 89 T CB 1.827 70.713 68.868 0.030 0.000 1.214 89 T HN -0.219 nan 8.240 nan 0.000 0.533 90 D N 1.514 121.946 120.400 0.053 0.000 2.345 90 D HA 0.462 5.102 4.640 0.000 0.000 0.247 90 D C 0.059 176.378 176.300 0.031 0.000 1.108 90 D CA 0.013 54.049 54.000 0.059 0.000 0.894 90 D CB 1.187 42.010 40.800 0.039 0.000 1.203 90 D HN 0.527 nan 8.370 nan 0.000 0.430 91 S N 1.086 116.808 115.700 0.037 0.000 2.592 91 S HA 0.026 4.496 4.470 0.000 0.000 0.271 91 S C 0.878 175.460 174.600 -0.029 0.000 1.326 91 S CA -0.724 57.471 58.200 -0.008 0.000 1.024 91 S CB 0.871 64.078 63.200 0.011 0.000 0.921 91 S HN 0.330 nan 8.310 nan 0.000 0.527 92 D N 1.676 122.048 120.400 -0.047 0.000 2.149 92 D HA -0.134 4.506 4.640 0.000 0.000 0.198 92 D C 1.971 178.246 176.300 -0.042 0.000 0.990 92 D CA 0.967 54.942 54.000 -0.043 0.000 0.839 92 D CB -0.195 40.577 40.800 -0.046 0.000 0.948 92 D HN 0.483 nan 8.370 nan 0.000 0.460 93 I N 0.072 120.617 120.570 -0.042 0.000 2.335 93 I HA -0.198 3.972 4.170 0.000 0.000 0.251 93 I C 2.236 178.317 176.117 -0.059 0.000 1.129 93 I CA 0.836 62.111 61.300 -0.042 0.000 1.402 93 I CB -1.169 36.811 38.000 -0.034 0.000 1.069 93 I HN 0.012 nan 8.210 nan 0.000 0.424 94 I N 1.623 122.149 120.570 -0.073 0.000 2.333 94 I HA -0.088 4.082 4.170 0.000 0.000 0.246 94 I C 2.880 178.934 176.117 -0.105 0.000 1.106 94 I CA 1.299 62.517 61.300 -0.136 0.000 1.411 94 I CB -1.179 36.722 38.000 -0.166 0.000 1.082 94 I HN 0.166 nan 8.210 nan 0.000 0.420 95 A N 1.154 123.937 122.820 -0.062 0.000 1.883 95 A HA -0.230 4.090 4.320 0.000 0.000 0.217 95 A C 2.128 179.687 177.584 -0.041 0.000 1.186 95 A CA 1.538 53.550 52.037 -0.043 0.000 0.624 95 A CB -0.669 18.313 19.000 -0.030 0.000 0.822 95 A HN 0.362 nan 8.150 nan 0.000 0.444 96 K N -1.267 119.109 120.400 -0.040 0.000 2.589 96 K HA -0.084 4.236 4.320 0.000 0.000 0.195 96 K C 1.162 177.742 176.600 -0.034 0.000 1.042 96 K CA 1.051 57.318 56.287 -0.033 0.000 0.940 96 K CB -0.265 32.217 32.500 -0.031 0.000 0.776 96 K HN 0.620 nan 8.250 nan 0.000 0.487 97 M N -0.549 119.023 119.600 -0.046 0.000 3.091 97 M HA 0.106 4.586 4.480 0.000 0.000 0.175 97 M C 0.911 177.188 176.300 -0.038 0.000 1.971 97 M CA 0.091 55.365 55.300 -0.043 0.000 1.514 97 M CB 0.072 32.635 32.600 -0.061 0.000 1.093 97 M HN -0.135 nan 8.290 nan 0.000 0.602 98 K N 0.000 120.365 120.400 -0.058 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 98 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543