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 2hrx_1_A DATA FIRST_RESID 2 DATA SEQUENCE FADRLFNAXE RNEPAPGXVL VAAPSXESED FARSVILIIE HSEYATFGVN DATA SEQUENCE LASRSDVAVF NVIPEWVPCV TKPQALYIGG PLNQQSVVGV GVTAQGVDAA DATA SEQUENCE RVDNLTRLAN RLVXVNLGAD PEEIKPLVSG XRLFAGHAEW APGQLAQEIE DATA SEQUENCE NGDWFVAPAL PSDVTAPGSV DVWGDVXRRQ PXPLPLYSTF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.004 0.000 0.967 2 F CA 0.000 58.009 58.000 0.015 0.000 1.383 2 F CB 0.000 39.010 39.000 0.017 0.000 1.145 3 A N -0.433 122.510 122.820 0.205 0.000 1.917 3 A HA -0.054 4.266 4.320 0.001 0.000 0.219 3 A C 0.641 178.265 177.584 0.066 0.000 1.182 3 A CA 2.772 54.876 52.037 0.112 0.000 0.633 3 A CB -0.409 18.641 19.000 0.084 0.000 0.819 3 A HN 0.477 nan 8.150 nan 0.000 0.448 4 D N -4.019 116.404 120.400 0.038 0.000 2.879 4 D HA 0.207 4.847 4.640 0.001 0.000 0.346 4 D C -1.128 175.151 176.300 -0.035 0.000 1.390 4 D CA -0.712 53.294 54.000 0.010 0.000 0.838 4 D CB 0.225 41.033 40.800 0.015 0.000 1.416 4 D HN -0.021 nan 8.370 nan 0.000 0.493 5 R N 1.438 121.908 120.500 -0.051 0.000 2.570 5 R HA 0.129 4.469 4.340 0.001 0.000 0.277 5 R C 1.436 177.642 176.300 -0.156 0.000 1.039 5 R CA -0.222 55.806 56.100 -0.121 0.000 1.065 5 R CB 0.243 30.485 30.300 -0.098 0.000 0.964 5 R HN 0.493 nan 8.270 nan 0.000 0.428 6 L N 2.200 123.232 121.223 -0.318 0.000 1.991 6 L HA -0.298 4.042 4.340 0.001 0.000 0.221 6 L C 1.659 178.464 176.870 -0.109 0.000 1.079 6 L CA 1.980 56.597 54.840 -0.372 0.000 0.778 6 L CB -0.227 41.382 42.059 -0.749 0.000 0.893 6 L HN 0.497 nan 8.230 nan 0.000 0.437 7 F N 0.032 119.919 119.950 -0.105 0.000 2.333 7 F HA -0.156 4.371 4.527 0.000 0.000 0.300 7 F C 2.269 178.094 175.800 0.042 0.000 1.083 7 F CA 0.623 58.622 58.000 -0.002 0.000 1.395 7 F CB -1.237 37.830 39.000 0.111 0.000 1.056 7 F HN 0.270 nan 8.300 nan 0.000 0.529 8 N N 0.124 118.930 118.700 0.176 0.000 2.550 8 N HA 0.051 4.791 4.740 0.001 0.000 0.186 8 N C 0.815 176.376 175.510 0.086 0.000 1.110 8 N CA 0.610 53.730 53.050 0.117 0.000 0.912 8 N CB -0.086 38.441 38.487 0.067 0.000 0.968 8 N HN 0.194 nan 8.380 nan 0.000 0.448 12 R N 1.870 122.367 120.500 -0.006 0.000 2.278 12 R HA 0.469 4.809 4.340 0.001 0.000 0.322 12 R C -0.695 175.525 176.300 -0.133 0.000 1.058 12 R CA -0.309 55.744 56.100 -0.078 0.000 0.991 12 R CB 0.447 30.724 30.300 -0.037 0.000 1.140 12 R HN 0.363 nan 8.270 nan 0.000 0.518 13 N N 1.319 119.878 118.700 -0.235 0.000 2.530 13 N HA 0.021 4.761 4.740 0.001 0.000 0.273 13 N C -0.467 174.909 175.510 -0.223 0.000 1.173 13 N CA -0.365 52.549 53.050 -0.227 0.000 0.967 13 N CB 0.861 39.165 38.487 -0.304 0.000 1.109 13 N HN 0.235 nan 8.380 nan 0.000 0.453 14 E N 2.265 122.362 120.200 -0.170 0.000 2.376 14 E HA 0.118 4.469 4.350 0.001 0.000 0.266 14 E C -2.063 174.400 176.600 -0.229 0.000 1.009 14 E CA -1.353 54.949 56.400 -0.163 0.000 0.902 14 E CB 0.421 30.058 29.700 -0.104 0.000 0.972 14 E HN 0.354 nan 8.360 nan 0.000 0.439 15 P HA 0.185 nan 4.420 nan 0.000 0.268 15 P C -1.198 175.809 177.300 -0.489 0.000 1.205 15 P CA 0.126 62.946 63.100 -0.467 0.000 0.771 15 P CB 0.865 32.191 31.700 -0.623 0.000 0.858 16 A N 3.313 125.869 122.820 -0.440 0.000 2.583 16 A HA 0.589 4.909 4.320 0.001 0.000 0.292 16 A C -3.035 174.426 177.584 -0.204 0.000 1.045 16 A CA -1.287 50.591 52.037 -0.265 0.000 0.672 16 A CB 0.207 19.125 19.000 -0.136 0.000 1.283 16 A HN 0.267 nan 8.150 nan 0.000 0.419 17 P HA 0.452 nan 4.420 nan 0.000 0.266 17 P C 0.632 177.875 177.300 -0.095 0.000 1.195 17 P CA 2.123 65.174 63.100 -0.082 0.000 0.768 17 P CB 0.627 32.309 31.700 -0.029 0.000 0.838 21 L N 2.969 124.091 121.223 -0.169 0.000 2.265 21 L HA 0.702 5.042 4.340 0.001 0.000 0.289 21 L C -0.329 176.681 176.870 0.233 0.000 1.033 21 L CA -0.865 53.882 54.840 -0.155 0.000 0.814 21 L CB 1.686 43.365 42.059 -0.634 0.000 1.203 21 L HN 0.623 nan 8.230 nan 0.000 0.423 22 V N 3.056 123.171 119.914 0.336 0.000 2.383 22 V HA 0.411 4.532 4.120 0.001 0.000 0.275 22 V C 0.784 177.364 176.094 0.811 0.000 1.036 22 V CA -0.679 61.918 62.300 0.496 0.000 0.889 22 V CB 1.294 33.261 31.823 0.240 0.000 0.985 22 V HN 0.858 nan 8.190 nan 0.000 0.459 23 A N 4.496 127.860 122.820 0.907 0.000 2.498 23 A HA 0.625 4.946 4.320 0.001 0.000 0.239 23 A C 0.829 178.791 177.584 0.628 0.000 1.068 23 A CA 0.303 52.649 52.037 0.515 0.000 0.766 23 A CB 0.153 19.334 19.000 0.301 0.000 1.003 23 A HN 1.378 nan 8.150 nan 0.000 0.497 24 A N 3.786 126.759 122.820 0.254 0.000 2.445 24 A HA 0.484 4.804 4.320 0.001 0.000 0.242 24 A C -1.099 176.481 177.584 -0.006 0.000 1.075 24 A CA -0.829 51.162 52.037 -0.076 0.000 0.777 24 A CB -0.406 18.352 19.000 -0.403 0.000 1.013 24 A HN 0.648 nan 8.150 nan 0.000 0.493 25 P HA -0.117 nan 4.420 nan 0.000 0.216 25 P C 0.844 178.085 177.300 -0.098 0.000 1.150 25 P CA 1.688 64.812 63.100 0.040 0.000 0.843 25 P CB -0.056 31.718 31.700 0.125 0.000 0.787 29 S N 1.927 117.639 115.700 0.020 0.000 2.593 29 S HA -0.104 4.366 4.470 0.001 0.000 0.300 29 S C 1.330 175.970 174.600 0.067 0.000 1.267 29 S CA 0.771 59.017 58.200 0.076 0.000 1.065 29 S CB 0.606 63.915 63.200 0.182 0.000 0.807 29 S HN 0.378 nan 8.310 nan 0.000 0.499 30 E N 2.898 123.120 120.200 0.037 0.000 2.153 30 E HA -0.188 4.162 4.350 0.001 0.000 0.194 30 E C 0.601 177.188 176.600 -0.021 0.000 0.988 30 E CA 1.336 57.737 56.400 0.002 0.000 0.811 30 E CB -0.179 29.515 29.700 -0.009 0.000 0.746 30 E HN 0.643 nan 8.360 nan 0.000 0.466 31 D N -0.654 119.735 120.400 -0.018 0.000 2.323 31 D HA 0.015 4.655 4.640 0.001 0.000 0.209 31 D C 0.589 176.634 176.300 -0.425 0.000 0.973 31 D CA 0.701 54.568 54.000 -0.220 0.000 0.874 31 D CB 0.137 40.775 40.800 -0.271 0.000 0.930 31 D HN 0.278 nan 8.370 nan 0.000 0.521 32 F N -0.130 119.856 119.950 0.061 0.000 2.817 32 F HA 0.370 4.898 4.527 0.001 0.000 0.333 32 F C 0.810 176.649 175.800 0.066 0.000 1.085 32 F CA -0.538 57.540 58.000 0.131 0.000 1.170 32 F CB 0.225 39.344 39.000 0.197 0.000 1.066 32 F HN -0.258 nan 8.300 nan 0.000 0.564 33 A N 1.108 123.999 122.820 0.118 0.000 2.520 33 A HA 0.355 4.675 4.320 0.001 0.000 0.245 33 A C 0.861 178.370 177.584 -0.125 0.000 1.072 33 A CA -0.193 51.822 52.037 -0.035 0.000 0.761 33 A CB 0.028 18.979 19.000 -0.081 0.000 1.004 33 A HN 0.401 nan 8.150 nan 0.000 0.499 34 R N 0.069 120.362 120.500 -0.346 0.000 3.516 34 R HA -0.153 4.187 4.340 0.001 0.000 0.271 34 R C 0.254 176.487 176.300 -0.110 0.000 1.098 34 R CA 1.134 56.771 56.100 -0.771 0.000 0.732 34 R CB -3.052 26.786 30.300 -0.771 0.000 1.152 34 R HN 1.217 nan 8.270 nan 0.000 0.455 35 S N -1.906 113.936 115.700 0.238 0.000 2.654 35 S HA 0.709 5.180 4.470 0.001 0.000 0.283 35 S C 0.357 175.313 174.600 0.594 0.000 1.180 35 S CA -0.793 57.657 58.200 0.417 0.000 1.021 35 S CB 2.999 66.477 63.200 0.463 0.000 1.018 35 S HN 0.032 nan 8.310 nan 0.000 0.532 36 V N 2.356 122.533 119.914 0.440 0.000 2.380 36 V HA 0.340 4.460 4.120 0.001 0.000 0.272 36 V C -0.738 175.482 176.094 0.210 0.000 1.011 36 V CA -0.443 62.060 62.300 0.339 0.000 0.826 36 V CB 0.523 32.507 31.823 0.268 0.000 1.040 36 V HN 0.849 nan 8.190 nan 0.000 0.441 37 I N 5.215 125.887 120.570 0.171 0.000 2.301 37 I HA 0.290 4.460 4.170 0.001 0.000 0.292 37 I C -0.101 175.981 176.117 -0.057 0.000 1.046 37 I CA -0.572 60.770 61.300 0.070 0.000 1.282 37 I CB 1.379 39.453 38.000 0.124 0.000 1.409 37 I HN 0.392 nan 8.210 nan 0.000 0.484 38 L N 8.663 129.833 121.223 -0.089 0.000 2.360 38 L HA 0.343 4.683 4.340 0.001 0.000 0.276 38 L C -0.142 176.650 176.870 -0.130 0.000 1.121 38 L CA 0.340 55.100 54.840 -0.133 0.000 0.845 38 L CB 0.348 42.300 42.059 -0.178 0.000 1.143 38 L HN 0.381 nan 8.230 nan 0.000 0.452 39 I N 6.848 127.324 120.570 -0.155 0.000 2.416 39 I HA 0.098 4.268 4.170 0.001 0.000 0.288 39 I C 1.167 177.235 176.117 -0.082 0.000 1.051 39 I CA 0.136 61.353 61.300 -0.139 0.000 1.375 39 I CB 0.760 38.615 38.000 -0.241 0.000 1.407 39 I HN 0.744 nan 8.210 nan 0.000 0.516 40 I N 1.899 122.456 120.570 -0.021 0.000 4.227 40 I HA 0.437 4.607 4.170 0.001 0.000 0.334 40 I C 0.088 176.216 176.117 0.019 0.000 1.341 40 I CA 0.098 61.385 61.300 -0.022 0.000 1.123 40 I CB 0.608 38.579 38.000 -0.048 0.000 1.097 40 I HN 0.470 nan 8.210 nan 0.000 0.399 41 E N 1.232 121.491 120.200 0.097 0.000 2.343 41 E HA 0.384 4.735 4.350 0.001 0.000 0.286 41 E C -1.684 175.063 176.600 0.245 0.000 0.915 41 E CA -0.439 56.056 56.400 0.158 0.000 0.784 41 E CB 1.046 30.858 29.700 0.187 0.000 1.251 41 E HN 0.299 nan 8.360 nan 0.000 0.407 42 H N 2.275 121.381 119.070 0.059 0.000 3.177 42 H HA 0.657 5.214 4.556 0.001 0.000 0.314 42 H C -1.417 173.934 175.328 0.038 0.000 1.059 42 H CA 0.198 56.259 56.048 0.021 0.000 1.515 42 H CB 0.612 30.345 29.762 -0.047 0.000 1.672 42 H HN 0.531 nan 8.280 nan 0.000 0.514 43 S N 2.628 118.253 115.700 -0.125 0.000 2.732 43 S HA 0.228 4.698 4.470 0.001 0.000 0.293 43 S C 0.943 175.450 174.600 -0.156 0.000 1.159 43 S CA -0.503 57.641 58.200 -0.094 0.000 0.847 43 S CB 1.420 64.692 63.200 0.119 0.000 1.169 43 S HN 0.589 nan 8.310 nan 0.000 0.501 44 E N 0.212 120.336 120.200 -0.126 0.000 2.338 44 E HA -0.161 4.190 4.350 0.001 0.000 0.197 44 E C 0.850 177.286 176.600 -0.274 0.000 1.007 44 E CA 1.255 57.510 56.400 -0.241 0.000 0.849 44 E CB -0.560 28.946 29.700 -0.323 0.000 0.774 44 E HN 0.798 nan 8.360 nan 0.000 0.506 45 Y N 1.279 121.561 120.300 -0.031 0.000 2.436 45 Y HA 0.368 4.918 4.550 0.001 0.000 0.288 45 Y C 1.388 177.285 175.900 -0.006 0.000 1.112 45 Y CA 0.625 58.726 58.100 0.003 0.000 1.220 45 Y CB 0.591 39.077 38.460 0.043 0.000 1.073 45 Y HN 0.213 nan 8.280 nan 0.000 0.552 46 A N -1.244 121.655 122.820 0.131 0.000 2.490 46 A HA 0.620 4.940 4.320 0.001 0.000 0.292 46 A C -1.133 176.453 177.584 0.004 0.000 1.047 46 A CA -0.709 51.324 52.037 -0.007 0.000 0.632 46 A CB 0.380 19.271 19.000 -0.182 0.000 1.323 46 A HN -0.139 nan 8.150 nan 0.000 0.448 47 T N 0.828 115.354 114.554 -0.046 0.000 2.824 47 T HA 0.701 5.051 4.350 0.001 0.000 0.282 47 T C -1.273 173.426 174.700 -0.002 0.000 0.993 47 T CA 0.089 62.258 62.100 0.115 0.000 0.967 47 T CB 0.407 69.359 68.868 0.140 0.000 0.960 47 T HN 0.394 nan 8.240 nan 0.000 0.441 48 F N 0.970 121.025 119.950 0.175 0.000 2.546 48 F HA 0.807 5.334 4.527 0.001 0.000 0.320 48 F C 0.800 176.678 175.800 0.130 0.000 1.076 48 F CA -0.449 57.637 58.000 0.143 0.000 0.928 48 F CB 2.523 41.481 39.000 -0.070 0.000 1.189 48 F HN 0.777 nan 8.300 nan 0.000 0.465 49 G N 0.132 109.160 108.800 0.380 0.000 2.677 49 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 49 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 49 G C -2.153 172.849 174.900 0.170 0.000 1.435 49 G CA -0.864 44.361 45.100 0.208 0.000 0.826 49 G HN 0.802 nan 8.290 nan 0.000 0.491 50 V N -1.112 118.792 119.914 -0.015 0.000 2.588 50 V HA 0.666 4.787 4.120 0.001 0.000 0.304 50 V C -0.302 175.707 176.094 -0.141 0.000 1.042 50 V CA -1.476 60.757 62.300 -0.112 0.000 0.877 50 V CB 1.486 33.051 31.823 -0.431 0.000 0.996 50 V HN 0.690 nan 8.190 nan 0.000 0.425 51 N N 3.138 121.859 118.700 0.034 0.000 2.492 51 N HA 0.275 5.015 4.740 0.001 0.000 0.262 51 N C 0.385 176.000 175.510 0.174 0.000 1.202 51 N CA -0.079 53.048 53.050 0.129 0.000 0.926 51 N CB 1.043 39.632 38.487 0.169 0.000 1.078 51 N HN 0.851 nan 8.380 nan 0.000 0.454 52 L N 1.846 123.191 121.223 0.204 0.000 2.693 52 L HA 0.306 4.646 4.340 0.001 0.000 0.235 52 L C 1.454 178.557 176.870 0.389 0.000 1.127 52 L CA 0.021 55.051 54.840 0.315 0.000 0.914 52 L CB 0.131 42.287 42.059 0.160 0.000 1.193 52 L HN 0.568 nan 8.230 nan 0.000 0.502 53 A N -0.984 122.044 122.820 0.346 0.000 2.308 53 A HA 0.164 4.484 4.320 0.001 0.000 0.217 53 A C 0.992 178.737 177.584 0.268 0.000 1.216 53 A CA 0.194 52.422 52.037 0.319 0.000 0.864 53 A CB 0.181 19.359 19.000 0.298 0.000 0.902 53 A HN 0.155 nan 8.150 nan 0.000 0.499 54 S N 0.163 116.029 115.700 0.276 0.000 2.718 54 S HA 0.459 4.929 4.470 0.001 0.000 0.294 54 S C -0.281 174.247 174.600 -0.121 0.000 1.157 54 S CA -0.666 57.589 58.200 0.092 0.000 1.121 54 S CB 0.234 63.475 63.200 0.069 0.000 1.015 54 S HN 0.530 nan 8.310 nan 0.000 0.479 55 R N 2.985 123.234 120.500 -0.417 0.000 2.438 55 R HA 0.441 4.781 4.340 0.001 0.000 0.287 55 R C 0.584 176.644 176.300 -0.399 0.000 1.077 55 R CA -0.022 55.542 56.100 -0.892 0.000 1.034 55 R CB 0.623 30.418 30.300 -0.842 0.000 0.993 55 R HN 0.695 nan 8.270 nan 0.000 0.459 56 S N 1.362 116.862 115.700 -0.334 0.000 2.713 56 S HA 0.138 4.608 4.470 0.001 0.000 0.277 56 S C 0.218 174.741 174.600 -0.128 0.000 1.168 56 S CA -0.259 57.846 58.200 -0.158 0.000 0.994 56 S CB 1.315 64.460 63.200 -0.092 0.000 1.054 56 S HN 0.745 nan 8.310 nan 0.000 0.555 57 D N -0.759 119.598 120.400 -0.072 0.000 2.340 57 D HA 0.177 4.818 4.640 0.001 0.000 0.217 57 D C -0.133 176.152 176.300 -0.024 0.000 1.081 57 D CA -0.291 53.681 54.000 -0.047 0.000 0.842 57 D CB -0.252 40.528 40.800 -0.033 0.000 0.934 57 D HN 0.251 nan 8.370 nan 0.000 0.511 58 V N 1.043 120.944 119.914 -0.022 0.000 2.383 58 V HA 0.613 4.733 4.120 0.001 0.000 0.275 58 V C 0.633 176.740 176.094 0.021 0.000 1.036 58 V CA -1.203 61.100 62.300 0.004 0.000 0.889 58 V CB 0.828 32.654 31.823 0.006 0.000 0.985 58 V HN 0.355 nan 8.190 nan 0.000 0.459 59 A N 4.459 127.309 122.820 0.049 0.000 2.388 59 A HA 0.484 4.804 4.320 0.001 0.000 0.257 59 A C 1.205 178.855 177.584 0.109 0.000 1.095 59 A CA -0.332 51.755 52.037 0.083 0.000 0.791 59 A CB 0.798 19.864 19.000 0.110 0.000 1.029 59 A HN 0.718 nan 8.150 nan 0.000 0.489 60 V N 2.365 122.349 119.914 0.117 0.000 2.392 60 V HA -0.266 3.855 4.120 0.001 0.000 0.249 60 V C 2.033 178.216 176.094 0.147 0.000 1.059 60 V CA 2.508 64.878 62.300 0.117 0.000 1.051 60 V CB -1.223 30.674 31.823 0.124 0.000 0.658 60 V HN 0.944 nan 8.190 nan 0.000 0.455 61 F N 1.787 121.764 119.950 0.045 0.000 2.192 61 F HA -0.205 4.323 4.527 0.001 0.000 0.301 61 F C 2.150 177.971 175.800 0.034 0.000 1.079 61 F CA 1.761 59.785 58.000 0.041 0.000 1.303 61 F CB -0.224 38.794 39.000 0.029 0.000 1.024 61 F HN 0.247 nan 8.300 nan 0.000 0.494 62 N N -0.354 118.425 118.700 0.132 0.000 2.461 62 N HA -0.009 4.732 4.740 0.001 0.000 0.188 62 N C 1.411 176.910 175.510 -0.017 0.000 1.134 62 N CA 0.912 53.988 53.050 0.044 0.000 0.878 62 N CB 0.605 39.153 38.487 0.101 0.000 0.972 62 N HN 0.277 nan 8.380 nan 0.000 0.456 63 V N 0.400 120.305 119.914 -0.015 0.000 3.001 63 V HA 0.189 4.309 4.120 0.001 0.000 0.228 63 V C 0.716 176.802 176.094 -0.013 0.000 1.204 63 V CA 0.356 62.652 62.300 -0.006 0.000 1.247 63 V CB 0.462 32.296 31.823 0.019 0.000 1.093 63 V HN 0.139 nan 8.190 nan 0.000 0.504 64 I N 0.232 120.815 120.570 0.021 0.000 2.750 64 I HA 0.389 4.560 4.170 0.001 0.000 0.279 64 I C -1.996 174.155 176.117 0.058 0.000 1.206 64 I CA -2.052 59.293 61.300 0.075 0.000 1.101 64 I CB 0.631 38.765 38.000 0.222 0.000 1.431 64 I HN 0.172 nan 8.210 nan 0.000 0.551 65 P HA -0.228 nan 4.420 nan 0.000 0.217 65 P C 1.169 178.434 177.300 -0.058 0.000 1.148 65 P CA 1.661 64.628 63.100 -0.222 0.000 0.828 65 P CB 0.207 31.517 31.700 -0.648 0.000 0.783 66 E N -0.687 119.461 120.200 -0.087 0.000 2.333 66 E HA -0.182 4.169 4.350 0.001 0.000 0.198 66 E C 1.361 177.811 176.600 -0.249 0.000 1.007 66 E CA 0.905 57.196 56.400 -0.180 0.000 0.845 66 E CB -1.062 28.474 29.700 -0.274 0.000 0.766 66 E HN 0.407 nan 8.360 nan 0.000 0.507 67 W N 0.768 122.068 121.300 -0.001 0.000 3.114 67 W HA 0.165 4.826 4.660 0.001 0.000 0.279 67 W C 2.095 178.632 176.519 0.029 0.000 1.277 67 W CA -0.162 57.190 57.345 0.011 0.000 1.630 67 W CB 0.264 29.726 29.460 0.003 0.000 1.087 67 W HN -0.155 nan 8.180 nan 0.000 0.637 68 V N 1.950 122.005 119.914 0.235 0.000 2.370 68 V HA -0.289 3.832 4.120 0.001 0.000 0.252 68 V C -0.478 175.705 176.094 0.149 0.000 1.068 68 V CA 1.911 64.330 62.300 0.198 0.000 1.061 68 V CB -1.884 30.078 31.823 0.233 0.000 0.656 68 V HN 0.007 nan 8.190 nan 0.000 0.455 69 P HA -0.095 nan 4.420 nan 0.000 0.219 69 P C 1.520 178.878 177.300 0.097 0.000 1.146 69 P CA 1.462 64.609 63.100 0.077 0.000 0.808 69 P CB -0.150 31.569 31.700 0.032 0.000 0.779 70 C N -2.436 116.959 119.300 0.159 0.000 2.634 70 C HA 0.140 4.601 4.460 0.001 0.000 0.268 70 C C 1.054 176.134 174.990 0.150 0.000 1.322 70 C CA -0.191 58.940 59.018 0.187 0.000 1.737 70 C CB -0.649 27.299 27.740 0.347 0.000 1.976 70 C HN 0.008 nan 8.230 nan 0.000 0.547 71 V N 2.565 122.564 119.914 0.143 0.000 2.508 71 V HA 0.175 4.296 4.120 0.001 0.000 0.281 71 V C 0.507 176.633 176.094 0.054 0.000 1.041 71 V CA 0.517 62.866 62.300 0.081 0.000 1.016 71 V CB 0.799 32.673 31.823 0.084 0.000 0.984 71 V HN 0.385 nan 8.190 nan 0.000 0.478 72 T N 5.788 120.355 114.554 0.022 0.000 2.919 72 T HA 0.189 4.540 4.350 0.001 0.000 0.302 72 T C 0.280 174.996 174.700 0.026 0.000 1.031 72 T CA -0.433 61.678 62.100 0.019 0.000 1.127 72 T CB 0.332 69.200 68.868 -0.001 0.000 0.952 72 T HN 0.571 nan 8.240 nan 0.000 0.540 73 K N 3.309 123.733 120.400 0.040 0.000 2.436 73 K HA 0.154 4.475 4.320 0.001 0.000 0.275 73 K C -2.376 174.269 176.600 0.075 0.000 0.999 73 K CA -1.237 55.083 56.287 0.056 0.000 0.980 73 K CB 0.078 32.607 32.500 0.048 0.000 0.919 73 K HN 0.323 nan 8.250 nan 0.000 0.484 74 P HA 0.039 nan 4.420 nan 0.000 0.276 74 P C -0.971 176.407 177.300 0.129 0.000 1.243 74 P CA -0.124 63.047 63.100 0.119 0.000 0.768 74 P CB 0.544 32.325 31.700 0.135 0.000 0.856 75 Q N 1.783 121.636 119.800 0.088 0.000 3.141 75 Q HA 0.398 4.739 4.340 0.001 0.000 0.304 75 Q C -0.047 176.008 176.000 0.091 0.000 1.305 75 Q CA -0.174 55.682 55.803 0.088 0.000 0.929 75 Q CB -0.111 28.678 28.738 0.085 0.000 1.701 75 Q HN 0.440 nan 8.270 nan 0.000 0.483 76 A N 0.688 123.573 122.820 0.108 0.000 2.423 76 A HA 0.602 4.922 4.320 0.001 0.000 0.304 76 A C -1.087 176.551 177.584 0.092 0.000 1.104 76 A CA -0.775 51.301 52.037 0.065 0.000 0.757 76 A CB 1.052 20.049 19.000 -0.006 0.000 1.313 76 A HN 0.336 nan 8.150 nan 0.000 0.423 77 L N 1.240 122.483 121.223 0.034 0.000 2.416 77 L HA 0.295 4.635 4.340 0.001 0.000 0.272 77 L C -0.640 176.248 176.870 0.029 0.000 1.161 77 L CA 0.655 55.514 54.840 0.031 0.000 0.845 77 L CB -0.243 41.823 42.059 0.011 0.000 1.119 77 L HN 0.591 nan 8.230 nan 0.000 0.464 78 Y N 2.959 123.153 120.300 -0.177 0.000 2.387 78 Y HA 0.432 4.983 4.550 0.001 0.000 0.330 78 Y C 0.370 176.311 175.900 0.068 0.000 1.133 78 Y CA -0.742 57.316 58.100 -0.069 0.000 1.152 78 Y CB 1.081 39.455 38.460 -0.144 0.000 1.215 78 Y HN 0.333 nan 8.280 nan 0.000 0.466 79 I N 2.912 123.590 120.570 0.180 0.000 2.329 79 I HA 0.100 4.270 4.170 0.001 0.000 0.295 79 I C 1.229 177.484 176.117 0.231 0.000 1.109 79 I CA 0.261 61.648 61.300 0.143 0.000 1.297 79 I CB 0.467 38.490 38.000 0.039 0.000 1.433 79 I HN 0.958 nan 8.210 nan 0.000 0.509 80 G N 4.668 113.632 108.800 0.273 0.000 2.448 80 G HA2 0.312 4.273 3.960 0.001 0.000 0.218 80 G HA3 0.312 4.273 3.960 0.001 0.000 0.218 80 G C 0.653 175.617 174.900 0.106 0.000 1.135 80 G CA 0.713 45.959 45.100 0.243 0.000 0.784 80 G HN 0.786 nan 8.290 nan 0.000 0.543 81 G N -1.394 107.420 108.800 0.024 0.000 2.349 81 G HA2 0.443 4.404 3.960 0.001 0.000 0.294 81 G HA3 0.443 4.404 3.960 0.001 0.000 0.294 81 G C -2.562 172.244 174.900 -0.156 0.000 1.380 81 G CA 0.087 45.126 45.100 -0.103 0.000 0.811 81 G HN -0.156 nan 8.290 nan 0.000 0.519 82 P HA 0.155 nan 4.420 nan 0.000 0.235 82 P C 0.545 177.758 177.300 -0.145 0.000 1.177 82 P CA 0.279 63.281 63.100 -0.163 0.000 0.785 82 P CB 0.550 32.157 31.700 -0.156 0.000 0.885 83 L N 0.490 121.578 121.223 -0.226 0.000 2.357 83 L HA 0.285 4.625 4.340 0.001 0.000 0.273 83 L C 0.696 177.362 176.870 -0.339 0.000 1.080 83 L CA -0.499 54.166 54.840 -0.292 0.000 0.803 83 L CB -0.118 41.695 42.059 -0.410 0.000 1.174 83 L HN -0.041 nan 8.230 nan 0.000 0.443 84 N N 2.226 120.824 118.700 -0.169 0.000 2.686 84 N HA -0.217 4.523 4.740 0.001 0.000 0.261 84 N C 0.480 175.967 175.510 -0.037 0.000 1.001 84 N CA 0.116 53.129 53.050 -0.062 0.000 0.764 84 N CB -0.374 38.129 38.487 0.028 0.000 0.898 84 N HN 0.702 nan 8.380 nan 0.000 0.544 85 Q N -0.199 119.577 119.800 -0.040 0.000 2.500 85 Q HA -0.117 4.223 4.340 0.001 0.000 0.213 85 Q C 1.274 177.279 176.000 0.008 0.000 0.974 85 Q CA 0.747 56.542 55.803 -0.015 0.000 0.918 85 Q CB 0.145 28.869 28.738 -0.023 0.000 0.980 85 Q HN 0.543 nan 8.270 nan 0.000 0.505 86 Q N -0.275 119.532 119.800 0.011 0.000 2.392 86 Q HA 0.122 4.462 4.340 0.001 0.000 0.203 86 Q C 0.106 176.122 176.000 0.027 0.000 0.917 86 Q CA 0.206 56.019 55.803 0.017 0.000 0.939 86 Q CB 0.885 29.631 28.738 0.013 0.000 1.063 86 Q HN 0.078 nan 8.270 nan 0.000 0.516 87 S N 0.621 116.346 115.700 0.041 0.000 2.457 87 S HA 0.437 4.907 4.470 0.001 0.000 0.289 87 S C -0.129 174.511 174.600 0.066 0.000 1.163 87 S CA -0.480 57.753 58.200 0.055 0.000 1.078 87 S CB 1.843 65.094 63.200 0.085 0.000 0.987 87 S HN -0.096 nan 8.310 nan 0.000 0.482 88 V N 3.819 123.758 119.914 0.041 0.000 2.513 88 V HA 0.648 4.769 4.120 0.001 0.000 0.299 88 V C -0.198 175.905 176.094 0.015 0.000 1.035 88 V CA -0.636 61.686 62.300 0.037 0.000 0.889 88 V CB 1.809 33.632 31.823 0.001 0.000 0.988 88 V HN 0.614 nan 8.190 nan 0.000 0.440 89 V N 2.838 122.784 119.914 0.054 0.000 2.876 89 V HA 0.927 5.048 4.120 0.001 0.000 0.312 89 V C 0.178 176.302 176.094 0.050 0.000 1.085 89 V CA -0.046 62.269 62.300 0.025 0.000 0.945 89 V CB 2.380 34.231 31.823 0.047 0.000 1.017 89 V HN 1.008 nan 8.190 nan 0.000 0.428 90 G N 3.713 112.479 108.800 -0.056 0.000 2.415 90 G HA2 0.620 4.580 3.960 0.001 0.000 0.327 90 G HA3 0.620 4.580 3.960 0.001 0.000 0.327 90 G C -1.436 173.466 174.900 0.004 0.000 1.182 90 G CA -0.439 44.617 45.100 -0.073 0.000 0.924 90 G HN 0.739 nan 8.290 nan 0.000 0.470 91 V N 1.431 121.409 119.914 0.107 0.000 2.448 91 V HA 0.839 4.959 4.120 0.001 0.000 0.295 91 V C 0.730 176.850 176.094 0.044 0.000 1.025 91 V CA -0.213 62.139 62.300 0.086 0.000 0.859 91 V CB 1.323 33.239 31.823 0.154 0.000 0.988 91 V HN 0.999 nan 8.190 nan 0.000 0.431 92 G N 2.723 111.529 108.800 0.011 0.000 2.685 92 G HA2 0.700 4.660 3.960 0.001 0.000 0.298 92 G HA3 0.700 4.660 3.960 0.001 0.000 0.298 92 G C -1.469 173.438 174.900 0.011 0.000 1.277 92 G CA -0.696 44.410 45.100 0.010 0.000 0.986 92 G HN 0.525 nan 8.290 nan 0.000 0.487 93 V N 1.229 121.152 119.914 0.014 0.000 2.407 93 V HA 0.392 4.512 4.120 0.001 0.000 0.291 93 V C 0.607 176.711 176.094 0.015 0.000 1.018 93 V CA -0.723 61.584 62.300 0.012 0.000 0.842 93 V CB 1.001 32.831 31.823 0.012 0.000 0.996 93 V HN 1.065 nan 8.190 nan 0.000 0.426 94 T N 2.905 117.466 114.554 0.012 0.000 2.940 94 T HA 0.531 4.881 4.350 0.001 0.000 0.309 94 T C 0.400 175.109 174.700 0.015 0.000 1.056 94 T CA 0.146 62.255 62.100 0.015 0.000 1.137 94 T CB 1.070 69.944 68.868 0.010 0.000 0.976 94 T HN 1.024 nan 8.240 nan 0.000 0.547 95 A N 3.024 125.855 122.820 0.019 0.000 2.272 95 A HA 0.441 4.761 4.320 0.001 0.000 0.275 95 A C 0.693 178.285 177.584 0.013 0.000 1.096 95 A CA -0.857 51.190 52.037 0.017 0.000 0.822 95 A CB 0.132 19.145 19.000 0.021 0.000 1.088 95 A HN 0.861 nan 8.150 nan 0.000 0.495 96 Q N -0.522 119.285 119.800 0.012 0.000 2.349 96 Q HA 0.305 4.645 4.340 0.001 0.000 0.287 96 Q C 1.246 177.251 176.000 0.009 0.000 1.044 96 Q CA 1.554 57.363 55.803 0.009 0.000 0.918 96 Q CB 0.495 29.238 28.738 0.008 0.000 1.242 96 Q HN 1.719 nan 8.270 nan 0.000 0.405 97 G N 0.977 109.781 108.800 0.007 0.000 2.284 97 G HA2 -0.277 3.683 3.960 0.001 0.000 0.247 97 G HA3 -0.277 3.683 3.960 0.001 0.000 0.247 97 G C 0.136 175.041 174.900 0.007 0.000 1.012 97 G CA 0.147 45.251 45.100 0.007 0.000 0.618 97 G HN 0.473 nan 8.290 nan 0.000 0.521 98 V N 1.826 121.745 119.914 0.009 0.000 2.583 98 V HA 0.540 4.660 4.120 0.001 0.000 0.287 98 V C -0.100 175.998 176.094 0.007 0.000 1.051 98 V CA 0.061 62.367 62.300 0.010 0.000 1.010 98 V CB 1.768 33.600 31.823 0.014 0.000 0.988 98 V HN 0.381 nan 8.190 nan 0.000 0.478 99 D N 3.524 123.928 120.400 0.006 0.000 2.462 99 D HA 0.495 5.135 4.640 0.001 0.000 0.245 99 D C 0.764 177.067 176.300 0.005 0.000 1.122 99 D CA -0.147 53.856 54.000 0.004 0.000 0.864 99 D CB 1.896 42.697 40.800 0.002 0.000 1.098 99 D HN 0.505 nan 8.370 nan 0.000 0.541 100 A N 3.698 126.520 122.820 0.004 0.000 1.986 100 A HA -0.117 4.204 4.320 0.001 0.000 0.220 100 A C 2.052 179.637 177.584 0.002 0.000 1.171 100 A CA 1.992 54.031 52.037 0.004 0.000 0.640 100 A CB -0.501 18.499 19.000 0.000 0.000 0.811 100 A HN 0.659 nan 8.150 nan 0.000 0.451 101 A N -1.027 121.793 122.820 0.000 0.000 2.125 101 A HA -0.098 4.223 4.320 0.001 0.000 0.219 101 A C 1.986 179.571 177.584 0.002 0.000 1.156 101 A CA 1.152 53.189 52.037 -0.000 0.000 0.671 101 A CB -0.272 18.727 19.000 -0.002 0.000 0.794 101 A HN 0.394 nan 8.150 nan 0.000 0.459 102 R N -0.772 119.730 120.500 0.003 0.000 2.334 102 R HA 0.204 4.544 4.340 0.001 0.000 0.216 102 R C -0.621 175.684 176.300 0.007 0.000 0.905 102 R CA 0.259 56.361 56.100 0.005 0.000 1.064 102 R CB 0.119 30.422 30.300 0.005 0.000 1.046 102 R HN 0.298 nan 8.270 nan 0.000 0.508 103 V N 1.692 121.612 119.914 0.009 0.000 2.407 103 V HA 0.121 4.241 4.120 0.001 0.000 0.291 103 V C 0.378 176.479 176.094 0.013 0.000 1.018 103 V CA -0.634 61.675 62.300 0.014 0.000 0.842 103 V CB 2.061 33.895 31.823 0.019 0.000 0.996 103 V HN -0.062 nan 8.190 nan 0.000 0.426 104 D N 2.433 122.842 120.400 0.013 0.000 2.149 104 D HA -0.134 4.506 4.640 0.001 0.000 0.198 104 D C 1.529 177.838 176.300 0.015 0.000 0.990 104 D CA 1.692 55.699 54.000 0.011 0.000 0.839 104 D CB 0.064 40.870 40.800 0.011 0.000 0.948 104 D HN 0.670 nan 8.370 nan 0.000 0.460 105 N N -0.535 118.181 118.700 0.027 0.000 2.449 105 N HA 0.098 4.838 4.740 0.001 0.000 0.191 105 N C -0.295 175.233 175.510 0.031 0.000 1.161 105 N CA -0.043 53.030 53.050 0.038 0.000 0.863 105 N CB 0.533 39.061 38.487 0.068 0.000 0.980 105 N HN 0.070 nan 8.380 nan 0.000 0.458 106 L N 0.476 121.710 121.223 0.019 0.000 2.381 106 L HA 0.381 4.721 4.340 0.001 0.000 0.274 106 L C -0.668 176.201 176.870 -0.001 0.000 0.988 106 L CA -0.542 54.303 54.840 0.010 0.000 0.824 106 L CB 2.170 44.239 42.059 0.017 0.000 1.263 106 L HN -0.130 nan 8.230 nan 0.000 0.410 107 T N 2.634 117.182 114.554 -0.011 0.000 2.770 107 T HA 0.335 4.685 4.350 0.001 0.000 0.283 107 T C -0.068 174.622 174.700 -0.017 0.000 0.988 107 T CA -0.490 61.600 62.100 -0.016 0.000 0.957 107 T CB 1.494 70.347 68.868 -0.025 0.000 0.930 107 T HN 0.442 nan 8.240 nan 0.000 0.443 108 R N 3.446 123.938 120.500 -0.014 0.000 2.491 108 R HA 0.322 4.662 4.340 0.001 0.000 0.283 108 R C 0.393 176.681 176.300 -0.020 0.000 1.072 108 R CA -0.163 55.928 56.100 -0.015 0.000 1.048 108 R CB 0.298 30.591 30.300 -0.012 0.000 0.983 108 R HN 0.669 nan 8.270 nan 0.000 0.450 109 L N 2.569 123.777 121.223 -0.025 0.000 2.379 109 L HA 0.441 4.781 4.340 0.001 0.000 0.190 109 L C 0.234 177.084 176.870 -0.034 0.000 1.111 109 L CA 0.398 55.218 54.840 -0.032 0.000 0.820 109 L CB 0.184 42.218 42.059 -0.043 0.000 1.046 109 L HN 0.762 nan 8.230 nan 0.000 0.485 110 A N -0.901 121.899 122.820 -0.034 0.000 2.590 110 A HA 0.402 4.723 4.320 0.001 0.000 0.296 110 A C -0.454 177.113 177.584 -0.029 0.000 1.050 110 A CA -0.212 51.805 52.037 -0.034 0.000 0.697 110 A CB 0.716 19.688 19.000 -0.046 0.000 1.277 110 A HN 0.459 nan 8.150 nan 0.000 0.411 111 N N -0.197 118.488 118.700 -0.024 0.000 1.241 111 N HA -0.258 4.483 4.740 0.001 0.000 0.135 111 N C 0.712 176.214 175.510 -0.014 0.000 0.723 111 N CA 1.697 54.736 53.050 -0.019 0.000 0.950 111 N CB -0.492 37.982 38.487 -0.022 0.000 1.215 111 N HN 0.745 nan 8.380 nan 0.000 0.520 112 R N 0.705 121.198 120.500 -0.012 0.000 2.359 112 R HA 0.299 4.639 4.340 0.001 0.000 0.231 112 R C -0.344 175.951 176.300 -0.007 0.000 0.913 112 R CA -0.018 56.078 56.100 -0.006 0.000 1.075 112 R CB 0.014 30.313 30.300 -0.002 0.000 1.087 112 R HN 0.305 nan 8.270 nan 0.000 0.515 113 L N 1.895 123.110 121.223 -0.014 0.000 2.331 113 L HA 0.280 4.620 4.340 0.001 0.000 0.278 113 L C 0.278 177.138 176.870 -0.017 0.000 1.106 113 L CA -0.440 54.391 54.840 -0.016 0.000 0.824 113 L CB 1.153 43.196 42.059 -0.027 0.000 1.142 113 L HN -0.159 nan 8.230 nan 0.000 0.443 117 N N 4.128 122.801 118.700 -0.045 0.000 2.400 117 N HA 0.228 4.968 4.740 0.001 0.000 0.267 117 N C 0.863 176.382 175.510 0.016 0.000 1.208 117 N CA -0.422 52.619 53.050 -0.014 0.000 0.951 117 N CB 0.606 39.114 38.487 0.034 0.000 1.227 117 N HN 0.736 nan 8.380 nan 0.000 0.488 118 L N 2.911 124.079 121.223 -0.090 0.000 2.633 118 L HA -0.011 4.329 4.340 0.001 0.000 0.235 118 L C 2.035 179.102 176.870 0.329 0.000 1.163 118 L CA 0.400 55.195 54.840 -0.076 0.000 0.859 118 L CB -0.201 41.690 42.059 -0.279 0.000 0.973 118 L HN 0.665 nan 8.230 nan 0.000 0.451 119 G N -0.508 108.421 108.800 0.214 0.000 2.939 119 G HA2 0.282 4.242 3.960 0.001 0.000 0.210 119 G HA3 0.282 4.242 3.960 0.001 0.000 0.210 119 G C 0.792 175.807 174.900 0.192 0.000 1.160 119 G CA 0.390 45.600 45.100 0.183 0.000 0.770 119 G HN 0.354 nan 8.290 nan 0.000 0.543 120 A N 0.193 123.176 122.820 0.272 0.000 2.296 120 A HA 0.440 4.761 4.320 0.001 0.000 0.264 120 A C -0.134 177.523 177.584 0.123 0.000 1.097 120 A CA -0.334 51.825 52.037 0.203 0.000 0.811 120 A CB 0.331 19.474 19.000 0.237 0.000 1.072 120 A HN 0.126 nan 8.150 nan 0.000 0.495 121 D N 0.245 120.646 120.400 0.003 0.000 2.343 121 D HA 0.251 4.891 4.640 0.001 0.000 0.255 121 D C -1.715 174.428 176.300 -0.261 0.000 1.187 121 D CA -1.707 52.212 54.000 -0.136 0.000 0.875 121 D CB 1.121 41.871 40.800 -0.083 0.000 1.136 121 D HN 0.053 nan 8.370 nan 0.000 0.469 122 P HA -0.140 nan 4.420 nan 0.000 0.217 122 P C 0.929 178.057 177.300 -0.285 0.000 1.148 122 P CA 0.928 63.557 63.100 -0.785 0.000 0.828 122 P CB 0.376 31.489 31.700 -0.978 0.000 0.783 123 E N -0.484 119.595 120.200 -0.203 0.000 2.204 123 E HA -0.190 4.161 4.350 0.001 0.000 0.194 123 E C 1.936 178.506 176.600 -0.050 0.000 0.989 123 E CA 0.812 57.151 56.400 -0.101 0.000 0.824 123 E CB -0.344 29.304 29.700 -0.087 0.000 0.756 123 E HN 0.501 nan 8.360 nan 0.000 0.477 124 E N 0.545 120.720 120.200 -0.042 0.000 2.072 124 E HA -0.128 4.222 4.350 0.001 0.000 0.190 124 E C 1.918 178.541 176.600 0.037 0.000 0.982 124 E CA 0.542 56.943 56.400 0.002 0.000 0.803 124 E CB 0.201 29.908 29.700 0.013 0.000 0.755 124 E HN 0.077 nan 8.360 nan 0.000 0.453 125 I N 1.548 122.161 120.570 0.071 0.000 2.406 125 I HA -0.157 4.013 4.170 0.001 0.000 0.249 125 I C 2.437 178.624 176.117 0.116 0.000 1.122 125 I CA 0.830 62.215 61.300 0.141 0.000 1.431 125 I CB -1.230 36.967 38.000 0.328 0.000 1.087 125 I HN 0.086 nan 8.210 nan 0.000 0.424 126 K N 2.826 123.276 120.400 0.083 0.000 2.049 126 K HA -0.177 4.143 4.320 0.001 0.000 0.219 126 K C -0.708 175.924 176.600 0.053 0.000 1.056 126 K CA 2.256 58.583 56.287 0.067 0.000 0.946 126 K CB -1.735 30.780 32.500 0.025 0.000 0.723 126 K HN 0.208 nan 8.250 nan 0.000 0.453 127 P HA -0.043 nan 4.420 nan 0.000 0.241 127 P C 0.761 178.081 177.300 0.033 0.000 1.191 127 P CA 0.956 64.074 63.100 0.030 0.000 0.771 127 P CB 0.102 31.814 31.700 0.020 0.000 0.929 128 L N -0.660 120.589 121.223 0.044 0.000 2.529 128 L HA 0.128 4.468 4.340 0.001 0.000 0.223 128 L C 1.133 178.028 176.870 0.042 0.000 1.113 128 L CA 0.094 54.958 54.840 0.041 0.000 0.861 128 L CB -0.046 42.041 42.059 0.046 0.000 1.012 128 L HN -0.156 nan 8.230 nan 0.000 0.461 129 V N -4.166 115.779 119.914 0.051 0.000 2.823 129 V HA 0.472 4.593 4.120 0.001 0.000 0.312 129 V C 0.723 176.841 176.094 0.042 0.000 1.072 129 V CA -0.203 62.124 62.300 0.046 0.000 0.937 129 V CB 1.748 33.605 31.823 0.057 0.000 1.013 129 V HN 0.117 nan 8.190 nan 0.000 0.430 130 S N 1.078 116.797 115.700 0.032 0.000 2.524 130 S HA 0.658 5.128 4.470 0.001 0.000 0.215 130 S C 0.714 175.331 174.600 0.029 0.000 0.986 130 S CA 0.320 58.537 58.200 0.028 0.000 0.911 130 S CB 0.109 63.322 63.200 0.021 0.000 0.805 130 S HN 1.893 nan 8.310 nan 0.000 0.501 134 L N 4.215 125.129 121.223 -0.515 0.000 2.309 134 L HA 0.596 4.936 4.340 0.001 0.000 0.282 134 L C -0.920 175.581 176.870 -0.615 0.000 1.036 134 L CA -0.655 53.945 54.840 -0.400 0.000 0.806 134 L CB 1.194 43.136 42.059 -0.195 0.000 1.220 134 L HN 0.480 nan 8.230 nan 0.000 0.429 135 F N 1.560 121.522 119.950 0.020 0.000 2.477 135 F HA 0.575 5.102 4.527 0.001 0.000 0.335 135 F C 0.371 176.204 175.800 0.055 0.000 1.130 135 F CA -0.659 57.382 58.000 0.069 0.000 0.948 135 F CB 1.773 40.810 39.000 0.062 0.000 1.154 135 F HN 0.411 nan 8.300 nan 0.000 0.439 136 A N 3.005 125.940 122.820 0.191 0.000 2.274 136 A HA 0.770 5.091 4.320 0.001 0.000 0.309 136 A C 0.441 178.100 177.584 0.125 0.000 1.226 136 A CA 0.098 52.207 52.037 0.121 0.000 0.853 136 A CB 0.008 19.047 19.000 0.065 0.000 1.146 136 A HN 1.494 nan 8.150 nan 0.000 0.518 137 G N 1.932 110.795 108.800 0.105 0.000 2.758 137 G HA2 0.350 4.310 3.960 0.001 0.000 0.686 137 G HA3 0.350 4.310 3.960 0.001 0.000 0.686 137 G C -0.590 174.384 174.900 0.124 0.000 1.389 137 G CA 0.253 45.377 45.100 0.040 0.000 0.845 137 G HN 2.762 nan 8.290 nan 0.000 0.572 138 H N -1.933 117.186 119.070 0.081 0.000 2.918 138 H HA 0.942 5.498 4.556 0.001 0.000 0.303 138 H C -0.098 175.285 175.328 0.092 0.000 1.380 138 H CA -0.185 55.926 56.048 0.106 0.000 1.134 138 H CB 0.943 30.802 29.762 0.161 0.000 1.842 138 H HN 1.914 nan 8.280 nan 0.000 0.533 139 A N 0.236 123.265 122.820 0.349 0.000 2.355 139 A HA 0.605 4.925 4.320 0.001 0.000 0.324 139 A C -0.822 176.883 177.584 0.202 0.000 1.117 139 A CA -0.619 51.512 52.037 0.157 0.000 0.785 139 A CB 1.362 20.431 19.000 0.114 0.000 1.254 139 A HN 0.773 nan 8.150 nan 0.000 0.453 140 E N 1.789 121.915 120.200 -0.123 0.000 2.293 140 E HA 0.421 4.771 4.350 0.001 0.000 0.270 140 E C -1.714 174.656 176.600 -0.384 0.000 0.879 140 E CA -0.513 55.755 56.400 -0.221 0.000 0.756 140 E CB 1.378 30.943 29.700 -0.225 0.000 1.208 140 E HN 0.721 nan 8.360 nan 0.000 0.428 141 W N 2.578 123.742 121.300 -0.226 0.000 2.532 141 W HA 0.529 5.190 4.660 0.001 0.000 0.321 141 W C 0.082 176.514 176.519 -0.146 0.000 1.037 141 W CA -0.784 56.475 57.345 -0.142 0.000 1.220 141 W CB 1.849 31.233 29.460 -0.126 0.000 1.361 141 W HN 0.627 nan 8.180 nan 0.000 0.468 142 A N 5.061 127.923 122.820 0.070 0.000 2.386 142 A HA 0.409 4.730 4.320 0.001 0.000 0.246 142 A C -2.260 175.360 177.584 0.060 0.000 1.089 142 A CA -0.941 51.117 52.037 0.036 0.000 0.790 142 A CB -0.530 18.484 19.000 0.022 0.000 1.042 142 A HN 0.284 nan 8.150 nan 0.000 0.497 143 P HA 0.238 nan 4.420 nan 0.000 0.264 143 P C 1.013 178.320 177.300 0.012 0.000 1.193 143 P CA 1.918 65.016 63.100 -0.003 0.000 0.763 143 P CB 0.547 32.225 31.700 -0.037 0.000 0.810 144 G N 2.750 111.557 108.800 0.011 0.000 2.284 144 G HA2 -0.360 3.600 3.960 0.001 0.000 0.261 144 G HA3 -0.360 3.600 3.960 0.001 0.000 0.261 144 G C 1.243 176.176 174.900 0.055 0.000 0.997 144 G CA 0.683 45.794 45.100 0.020 0.000 0.621 144 G HN 0.520 nan 8.290 nan 0.000 0.534 145 Q N 0.012 119.870 119.800 0.097 0.000 2.079 145 Q HA 0.184 4.525 4.340 0.001 0.000 0.200 145 Q C 2.469 178.602 176.000 0.222 0.000 0.974 145 Q CA 2.096 57.998 55.803 0.165 0.000 0.840 145 Q CB -0.376 28.483 28.738 0.201 0.000 0.898 145 Q HN 0.761 nan 8.270 nan 0.000 0.430 146 L N 0.113 121.421 121.223 0.142 0.000 2.046 146 L HA -0.013 4.327 4.340 0.001 0.000 0.208 146 L C 2.051 178.899 176.870 -0.037 0.000 1.077 146 L CA 2.177 56.945 54.840 -0.121 0.000 0.747 146 L CB -1.138 40.629 42.059 -0.487 0.000 0.896 146 L HN 0.234 nan 8.230 nan 0.000 0.432 147 A N -1.180 121.635 122.820 -0.008 0.000 1.883 147 A HA -0.244 4.076 4.320 0.001 0.000 0.217 147 A C 2.178 179.791 177.584 0.048 0.000 1.186 147 A CA 1.730 53.770 52.037 0.006 0.000 0.624 147 A CB -0.599 18.405 19.000 0.006 0.000 0.822 147 A HN 0.598 nan 8.150 nan 0.000 0.444 148 Q N -0.336 119.506 119.800 0.069 0.000 2.061 148 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 148 Q C 1.968 178.035 176.000 0.111 0.000 0.984 148 Q CA 1.968 57.819 55.803 0.079 0.000 0.846 148 Q CB -0.400 28.385 28.738 0.079 0.000 0.902 148 Q HN 0.824 nan 8.270 nan 0.000 0.421 149 E N -0.046 120.261 120.200 0.178 0.000 2.077 149 E HA -0.164 4.186 4.350 0.001 0.000 0.193 149 E C 1.996 178.745 176.600 0.248 0.000 0.989 149 E CA 0.679 57.227 56.400 0.246 0.000 0.800 149 E CB -0.060 29.927 29.700 0.479 0.000 0.746 149 E HN 0.176 nan 8.360 nan 0.000 0.452 150 I N 1.618 122.331 120.570 0.238 0.000 2.226 150 I HA -0.240 3.931 4.170 0.001 0.000 0.245 150 I C 1.969 178.168 176.117 0.136 0.000 1.100 150 I CA 1.447 62.866 61.300 0.198 0.000 1.374 150 I CB -0.327 37.721 38.000 0.080 0.000 1.057 150 I HN 0.062 nan 8.210 nan 0.000 0.413 151 E N -0.298 119.959 120.200 0.095 0.000 2.204 151 E HA -0.233 4.117 4.350 0.001 0.000 0.194 151 E C 1.515 178.156 176.600 0.068 0.000 0.989 151 E CA 1.020 57.462 56.400 0.070 0.000 0.824 151 E CB -0.288 29.442 29.700 0.050 0.000 0.756 151 E HN 0.438 nan 8.360 nan 0.000 0.477 152 N N -0.366 118.378 118.700 0.073 0.000 2.467 152 N HA -0.038 4.702 4.740 0.001 0.000 0.184 152 N C 0.790 176.320 175.510 0.032 0.000 1.106 152 N CA 0.907 53.983 53.050 0.043 0.000 0.892 152 N CB 0.555 39.062 38.487 0.033 0.000 0.969 152 N HN 0.175 nan 8.380 nan 0.000 0.454 153 G N -0.117 108.733 108.800 0.083 0.000 2.132 153 G HA2 -0.234 3.726 3.960 0.001 0.000 0.234 153 G HA3 -0.234 3.726 3.960 0.001 0.000 0.234 153 G C 0.470 175.415 174.900 0.075 0.000 0.989 153 G CA 0.390 45.551 45.100 0.101 0.000 0.676 153 G HN 0.389 nan 8.290 nan 0.000 0.522 154 D N -0.746 119.663 120.400 0.016 0.000 2.194 154 D HA 0.115 4.755 4.640 0.001 0.000 0.204 154 D C 0.834 176.979 176.300 -0.258 0.000 0.964 154 D CA 0.959 54.790 54.000 -0.282 0.000 0.846 154 D CB 0.093 40.568 40.800 -0.543 0.000 0.962 154 D HN 0.681 nan 8.370 nan 0.000 0.490 155 W N -0.534 120.987 121.300 0.369 0.000 2.936 155 W HA 0.444 5.104 4.660 0.000 0.000 0.338 155 W C -0.939 175.544 176.519 -0.059 0.000 1.121 155 W CA -1.184 56.310 57.345 0.248 0.000 1.209 155 W CB 1.020 30.504 29.460 0.040 0.000 1.420 155 W HN -0.341 nan 8.180 nan 0.000 0.516 156 F N 3.016 122.710 119.950 -0.426 0.000 2.426 156 F HA 0.673 5.200 4.527 0.000 0.000 0.348 156 F C -0.588 175.006 175.800 -0.344 0.000 1.124 156 F CA -1.280 56.241 58.000 -0.798 0.000 1.008 156 F CB 0.769 38.820 39.000 -1.582 0.000 1.139 156 F HN 0.039 nan 8.300 nan 0.000 0.452 157 V N 6.411 125.752 119.914 -0.955 0.000 2.432 157 V HA 0.732 4.852 4.120 0.001 0.000 0.271 157 V C 0.160 175.707 176.094 -0.911 0.000 1.046 157 V CA -0.031 61.835 62.300 -0.724 0.000 0.945 157 V CB 0.296 31.806 31.823 -0.522 0.000 0.992 157 V HN 0.973 nan 8.190 nan 0.000 0.471 158 A N 7.431 129.944 122.820 -0.510 0.000 2.587 158 A HA 0.940 5.260 4.320 0.001 0.000 0.293 158 A C -2.961 174.511 177.584 -0.186 0.000 1.087 158 A CA -1.622 50.225 52.037 -0.317 0.000 0.692 158 A CB 2.052 20.996 19.000 -0.093 0.000 1.291 158 A HN 0.589 nan 8.150 nan 0.000 0.407 159 P HA 0.430 nan 4.420 nan 0.000 0.271 159 P C -0.224 177.033 177.300 -0.072 0.000 1.218 159 P CA 0.211 63.251 63.100 -0.100 0.000 0.780 159 P CB 1.231 32.885 31.700 -0.076 0.000 0.901 160 A N 3.311 126.090 122.820 -0.069 0.000 2.282 160 A HA 0.662 4.982 4.320 0.001 0.000 0.319 160 A C -0.216 177.349 177.584 -0.033 0.000 1.121 160 A CA -0.755 51.254 52.037 -0.048 0.000 0.836 160 A CB 0.347 19.314 19.000 -0.054 0.000 1.146 160 A HN 0.543 nan 8.150 nan 0.000 0.494 161 L N 1.265 122.477 121.223 -0.019 0.000 2.333 161 L HA 0.378 4.718 4.340 0.001 0.000 0.269 161 L C -1.771 175.096 176.870 -0.004 0.000 1.010 161 L CA -1.979 52.855 54.840 -0.011 0.000 0.818 161 L CB 2.377 44.433 42.059 -0.005 0.000 1.306 161 L HN 0.463 nan 8.230 nan 0.000 0.430 162 P HA -0.170 nan 4.420 nan 0.000 0.217 162 P C 1.436 178.741 177.300 0.009 0.000 1.148 162 P CA 1.211 64.312 63.100 0.003 0.000 0.828 162 P CB 0.207 31.909 31.700 0.004 0.000 0.783 163 S N -1.537 114.169 115.700 0.011 0.000 2.469 163 S HA -0.147 4.323 4.470 0.001 0.000 0.238 163 S C 1.526 176.141 174.600 0.025 0.000 0.998 163 S CA 1.167 59.378 58.200 0.018 0.000 0.957 163 S CB -0.968 62.243 63.200 0.019 0.000 0.764 163 S HN 0.127 nan 8.310 nan 0.000 0.514 164 D N 1.491 121.906 120.400 0.024 0.000 2.162 164 D HA 0.043 4.683 4.640 0.001 0.000 0.203 164 D C 2.001 178.327 176.300 0.042 0.000 0.967 164 D CA 0.787 54.809 54.000 0.038 0.000 0.840 164 D CB -0.198 40.620 40.800 0.031 0.000 0.972 164 D HN 0.377 nan 8.370 nan 0.000 0.482 165 V N 0.986 120.919 119.914 0.032 0.000 2.591 165 V HA -0.094 4.026 4.120 0.001 0.000 0.249 165 V C 2.102 178.188 176.094 -0.014 0.000 1.053 165 V CA 1.855 64.182 62.300 0.045 0.000 1.068 165 V CB -0.408 31.446 31.823 0.052 0.000 0.689 165 V HN 0.296 nan 8.190 nan 0.000 0.462 166 T N -1.828 112.721 114.554 -0.009 0.000 3.176 166 T HA 0.509 4.859 4.350 0.001 0.000 0.263 166 T C 0.620 175.320 174.700 0.000 0.000 1.021 166 T CA 0.340 62.428 62.100 -0.019 0.000 0.905 166 T CB 0.033 68.901 68.868 -0.000 0.000 1.057 166 T HN 0.341 nan 8.240 nan 0.000 0.558 167 A N 3.014 125.842 122.820 0.013 0.000 2.546 167 A HA 0.471 4.792 4.320 0.001 0.000 0.243 167 A C -2.072 175.556 177.584 0.074 0.000 1.063 167 A CA -0.898 51.170 52.037 0.051 0.000 0.757 167 A CB -0.342 18.705 19.000 0.079 0.000 0.991 167 A HN 0.317 nan 8.150 nan 0.000 0.503 168 P HA 0.115 nan 4.420 nan 0.000 0.270 168 P C 1.334 178.705 177.300 0.119 0.000 1.227 168 P CA 0.548 63.700 63.100 0.086 0.000 0.788 168 P CB 0.534 32.275 31.700 0.070 0.000 0.926 169 G N 0.362 109.232 108.800 0.116 0.000 2.470 169 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 169 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 169 G C 1.260 176.220 174.900 0.100 0.000 1.121 169 G CA 0.877 46.049 45.100 0.120 0.000 0.766 169 G HN 0.579 nan 8.290 nan 0.000 0.553 170 S N -0.511 115.242 115.700 0.088 0.000 2.603 170 S HA 0.262 4.732 4.470 0.001 0.000 0.220 170 S C 0.617 175.280 174.600 0.105 0.000 0.967 170 S CA -0.301 57.950 58.200 0.085 0.000 0.920 170 S CB 0.189 63.431 63.200 0.070 0.000 0.773 170 S HN -0.018 nan 8.310 nan 0.000 0.529 171 V N 2.995 122.979 119.914 0.116 0.000 2.498 171 V HA 0.294 4.414 4.120 0.001 0.000 0.279 171 V C -0.027 176.155 176.094 0.146 0.000 1.048 171 V CA -0.657 61.718 62.300 0.126 0.000 0.967 171 V CB 1.222 33.113 31.823 0.113 0.000 0.988 171 V HN 0.358 nan 8.190 nan 0.000 0.473 172 D N 4.355 124.846 120.400 0.152 0.000 2.468 172 D HA 0.194 4.834 4.640 0.001 0.000 0.218 172 D C 0.878 177.279 176.300 0.170 0.000 1.155 172 D CA -0.152 53.951 54.000 0.172 0.000 0.924 172 D CB 1.241 42.149 40.800 0.179 0.000 1.029 172 D HN 0.193 nan 8.370 nan 0.000 0.515 173 V N 3.708 123.739 119.914 0.195 0.000 2.252 173 V HA -0.229 3.891 4.120 0.001 0.000 0.249 173 V C 1.909 178.126 176.094 0.205 0.000 1.056 173 V CA 1.903 64.316 62.300 0.188 0.000 1.022 173 V CB -0.837 31.118 31.823 0.219 0.000 0.641 173 V HN 0.715 nan 8.190 nan 0.000 0.445 174 W N 1.144 122.502 121.300 0.097 0.000 2.358 174 W HA -0.060 4.600 4.660 0.001 0.000 0.303 174 W C 2.348 178.901 176.519 0.057 0.000 1.208 174 W CA 1.895 59.300 57.345 0.099 0.000 1.274 174 W CB -0.708 28.821 29.460 0.116 0.000 1.138 174 W HN 0.247 nan 8.180 nan 0.000 0.515 175 G N 0.053 109.009 108.800 0.259 0.000 2.446 175 G HA2 -0.309 3.651 3.960 0.001 0.000 0.217 175 G HA3 -0.309 3.651 3.960 0.001 0.000 0.217 175 G C 1.138 175.931 174.900 -0.178 0.000 1.168 175 G CA 1.471 46.574 45.100 0.004 0.000 0.771 175 G HN 0.206 nan 8.290 nan 0.000 0.551 176 D N -0.059 120.292 120.400 -0.083 0.000 2.183 176 D HA 0.027 4.668 4.640 0.001 0.000 0.203 176 D C 1.863 178.099 176.300 -0.106 0.000 0.969 176 D CA 0.026 53.975 54.000 -0.086 0.000 0.842 176 D CB -0.218 40.576 40.800 -0.009 0.000 0.957 176 D HN 0.142 nan 8.370 nan 0.000 0.484 180 R N 0.881 121.326 120.500 -0.091 0.000 2.334 180 R HA 0.240 4.580 4.340 0.001 0.000 0.220 180 R C 0.086 176.357 176.300 -0.048 0.000 0.917 180 R CA -0.004 56.064 56.100 -0.054 0.000 1.073 180 R CB 0.305 30.583 30.300 -0.036 0.000 1.056 180 R HN -0.102 nan 8.270 nan 0.000 0.506 181 Q N 1.430 121.180 119.800 -0.082 0.000 2.180 181 Q HA 0.417 4.757 4.340 0.001 0.000 0.241 181 Q C -2.138 173.806 176.000 -0.093 0.000 0.970 181 Q CA -2.345 53.407 55.803 -0.086 0.000 0.919 181 Q CB 0.533 29.150 28.738 -0.203 0.000 1.222 181 Q HN 0.011 nan 8.270 nan 0.000 0.482 185 L N 0.565 121.790 121.223 0.003 0.000 2.043 185 L HA -0.083 4.258 4.340 0.001 0.000 0.212 185 L C -0.615 176.272 176.870 0.029 0.000 1.075 185 L CA 1.753 56.588 54.840 -0.008 0.000 0.752 185 L CB -1.877 40.064 42.059 -0.198 0.000 0.891 185 L HN 0.105 nan 8.230 nan 0.000 0.432 186 P HA -0.148 nan 4.420 nan 0.000 0.223 186 P C 1.682 178.956 177.300 -0.043 0.000 1.144 186 P CA 1.144 64.205 63.100 -0.065 0.000 0.783 186 P CB 0.051 31.712 31.700 -0.065 0.000 0.771 187 L N -3.221 117.997 121.223 -0.008 0.000 2.610 187 L HA -0.048 4.293 4.340 0.001 0.000 0.232 187 L C 1.113 177.791 176.870 -0.320 0.000 1.149 187 L CA 0.909 55.660 54.840 -0.148 0.000 0.872 187 L CB -0.491 41.442 42.059 -0.209 0.000 0.992 187 L HN 0.070 nan 8.230 nan 0.000 0.447 188 Y N -1.333 118.944 120.300 -0.039 0.000 2.481 188 Y HA 0.123 4.674 4.550 0.000 0.000 0.247 188 Y C 1.686 177.648 175.900 0.103 0.000 1.151 188 Y CA -0.604 57.513 58.100 0.028 0.000 1.238 188 Y CB 0.387 38.866 38.460 0.031 0.000 1.179 188 Y HN 0.063 nan 8.280 nan 0.000 0.524 189 S N -1.377 114.365 115.700 0.070 0.000 2.624 189 S HA 0.266 4.737 4.470 0.001 0.000 0.263 189 S C 0.849 175.482 174.600 0.055 0.000 1.287 189 S CA 0.244 58.452 58.200 0.013 0.000 0.990 189 S CB 1.743 64.805 63.200 -0.229 0.000 0.950 189 S HN 0.170 nan 8.310 nan 0.000 0.561 190 T N -0.750 113.840 114.554 0.060 0.000 3.147 190 T HA 0.367 4.718 4.350 0.001 0.000 0.275 190 T C -0.431 174.420 174.700 0.252 0.000 0.879 190 T CA -0.155 62.023 62.100 0.130 0.000 0.863 190 T CB -0.848 68.131 68.868 0.185 0.000 1.236 190 T HN 0.674 nan 8.240 nan 0.000 0.582 191 F N 0.000 120.034 119.950 0.140 0.000 2.286 191 F HA 0.000 4.527 4.527 0.001 0.000 0.279 191 F CA 0.000 58.064 58.000 0.107 0.000 1.383 191 F CB 0.000 39.042 39.000 0.069 0.000 1.145 191 F HN 0.000 nan 8.300 nan 0.000 0.574