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 2q47_1_B DATA FIRST_RESID 52 DATA SEQUENCE HLIPPLNFSX VDNGIFRSGF PDSANFSFLQ TLGLRSIIYL CPEPYPESNL DATA SEQUENCE QFLKSNGIRL FQFGIEGNKE PFVNIPDHKI RXALKVLLDE KNHPVLIHCK DATA SEQUENCE RGKHRTGCLV GCLRKLQKWC LTSIFDEYQR FAAAKARVSD QRFXEIFDVS DATA SEQUENCE S 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 52 H HA 0.000 nan 4.556 nan 0.000 0.296 52 H C 0.000 175.332 175.328 0.007 0.000 0.993 52 H CA 0.000 56.051 56.048 0.005 0.000 1.023 52 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 53 L N 3.338 124.663 121.223 0.170 0.000 2.325 53 L HA 0.510 4.854 4.340 0.006 0.000 0.279 53 L C 0.292 177.152 176.870 -0.017 0.000 1.054 53 L CA -0.518 54.388 54.840 0.110 0.000 0.804 53 L CB 1.085 43.263 42.059 0.198 0.000 1.200 53 L HN 0.394 nan 8.230 nan 0.000 0.436 54 I N 3.859 124.378 120.570 -0.085 0.000 2.495 54 I HA 0.288 4.461 4.170 0.006 0.000 0.277 54 I C -2.320 173.535 176.117 -0.437 0.000 1.045 54 I CA -1.855 59.307 61.300 -0.229 0.000 1.135 54 I CB 1.652 39.559 38.000 -0.155 0.000 1.241 54 I HN 0.282 nan 8.210 nan 0.000 0.469 55 P HA 0.079 nan 4.420 nan 0.000 0.269 55 P C -2.298 174.723 177.300 -0.465 0.000 1.217 55 P CA -0.695 61.648 63.100 -1.263 0.000 0.783 55 P CB -0.138 30.714 31.700 -1.414 0.000 0.898 56 P HA 0.022 nan 4.420 nan 0.000 0.274 56 P C -0.357 176.922 177.300 -0.034 0.000 1.260 56 P CA -0.290 62.742 63.100 -0.113 0.000 0.793 56 P CB 0.418 32.089 31.700 -0.049 0.000 1.048 57 L N 2.198 123.399 121.223 -0.037 0.000 2.584 57 L HA -0.004 4.339 4.340 0.006 0.000 0.272 57 L C 0.681 177.582 176.870 0.051 0.000 1.195 57 L CA 0.808 55.646 54.840 -0.003 0.000 0.920 57 L CB -1.675 40.376 42.059 -0.012 0.000 1.173 57 L HN 0.408 nan 8.230 nan 0.000 0.489 58 N N 3.428 122.182 118.700 0.091 0.000 2.740 58 N HA -0.313 4.431 4.740 0.006 0.000 0.248 58 N C -0.315 175.286 175.510 0.151 0.000 1.062 58 N CA 0.925 54.076 53.050 0.169 0.000 0.704 58 N CB -1.371 37.206 38.487 0.150 0.000 0.968 58 N HN 0.550 nan 8.380 nan 0.000 0.547 59 F N 0.928 120.902 119.950 0.040 0.000 2.450 59 F HA 0.524 5.054 4.527 0.005 0.000 0.339 59 F C 0.878 176.770 175.800 0.154 0.000 1.146 59 F CA 0.470 58.503 58.000 0.055 0.000 1.267 59 F CB 1.095 40.086 39.000 -0.015 0.000 1.178 59 F HN 0.098 nan 8.300 nan 0.000 0.585 63 D N -0.465 119.770 120.400 -0.276 0.000 2.779 63 D HA 0.261 4.905 4.640 0.006 0.000 0.331 63 D C -1.594 174.533 176.300 -0.287 0.000 1.331 63 D CA -0.464 53.413 54.000 -0.205 0.000 0.866 63 D CB 1.473 42.174 40.800 -0.166 0.000 1.409 63 D HN 0.200 nan 8.370 nan 0.000 0.486 64 N N 0.024 118.619 118.700 -0.176 0.000 2.423 64 N HA 0.381 5.124 4.740 0.006 0.000 0.275 64 N C 0.949 176.331 175.510 -0.214 0.000 1.283 64 N CA 1.374 54.333 53.050 -0.150 0.000 0.932 64 N CB 0.479 38.942 38.487 -0.040 0.000 1.185 64 N HN 0.636 nan 8.380 nan 0.000 0.483 65 G N 1.052 109.668 108.800 -0.307 0.000 2.313 65 G HA2 -0.261 3.703 3.960 0.006 0.000 0.215 65 G HA3 -0.261 3.703 3.960 0.006 0.000 0.215 65 G C -0.030 174.546 174.900 -0.540 0.000 1.023 65 G CA -0.468 44.454 45.100 -0.297 0.000 0.626 65 G HN 0.430 nan 8.290 nan 0.000 0.503 66 I N 1.879 122.025 120.570 -0.706 0.000 2.396 66 I HA 0.746 4.920 4.170 0.006 0.000 0.292 66 I C -0.051 175.614 176.117 -0.754 0.000 0.999 66 I CA -0.753 60.192 61.300 -0.592 0.000 1.310 66 I CB 0.869 38.597 38.000 -0.455 0.000 1.404 66 I HN 0.069 nan 8.210 nan 0.000 0.496 67 F N 4.079 123.971 119.950 -0.098 0.000 2.640 67 F HA 0.785 5.316 4.527 0.007 0.000 0.324 67 F C -0.118 175.605 175.800 -0.129 0.000 1.077 67 F CA -0.919 57.013 58.000 -0.114 0.000 0.965 67 F CB 1.689 40.732 39.000 0.072 0.000 1.351 67 F HN 0.375 nan 8.300 nan 0.000 0.487 68 R N 0.195 120.699 120.500 0.005 0.000 2.707 68 R HA 0.883 5.226 4.340 0.006 0.000 0.272 68 R C -1.449 174.809 176.300 -0.069 0.000 1.011 68 R CA -0.769 55.280 56.100 -0.084 0.000 0.893 68 R CB 2.210 32.331 30.300 -0.300 0.000 1.233 68 R HN 0.891 nan 8.270 nan 0.000 0.464 69 S N 0.141 115.841 115.700 0.000 0.000 2.654 69 S HA 0.569 5.043 4.470 0.006 0.000 0.267 69 S C -0.491 174.124 174.600 0.025 0.000 1.151 69 S CA -0.552 57.665 58.200 0.028 0.000 0.873 69 S CB 0.452 63.740 63.200 0.146 0.000 1.181 69 S HN 1.010 nan 8.310 nan 0.000 0.489 70 G N -0.319 108.476 108.800 -0.009 0.000 2.531 70 G HA2 0.580 4.544 3.960 0.006 0.000 0.281 70 G HA3 0.580 4.544 3.960 0.006 0.000 0.281 70 G C -0.988 173.815 174.900 -0.161 0.000 1.382 70 G CA -0.964 44.141 45.100 0.008 0.000 1.045 70 G HN 0.584 nan 8.290 nan 0.000 0.533 71 F N 1.643 121.520 119.950 -0.122 0.000 2.557 71 F HA 0.268 4.799 4.527 0.007 0.000 0.384 71 F C -1.423 174.185 175.800 -0.321 0.000 1.057 71 F CA -1.291 56.567 58.000 -0.236 0.000 1.169 71 F CB 0.547 39.521 39.000 -0.044 0.000 1.070 71 F HN 0.020 nan 8.300 nan 0.000 0.554 72 P HA -0.037 nan 4.420 nan 0.000 0.265 72 P C -0.849 176.341 177.300 -0.183 0.000 1.193 72 P CA 0.243 63.221 63.100 -0.203 0.000 0.765 72 P CB 0.508 32.122 31.700 -0.144 0.000 0.823 73 D N 1.193 121.394 120.400 -0.332 0.000 2.342 73 D HA 0.141 4.784 4.640 0.006 0.000 0.243 73 D C 0.764 176.549 176.300 -0.858 0.000 1.019 73 D CA -0.436 53.313 54.000 -0.420 0.000 0.864 73 D CB 1.673 42.309 40.800 -0.275 0.000 1.315 73 D HN 0.113 nan 8.370 nan 0.000 0.468 74 S N 1.856 116.988 115.700 -0.947 0.000 2.400 74 S HA -0.243 4.230 4.470 0.006 0.000 0.234 74 S C 1.783 175.900 174.600 -0.805 0.000 1.049 74 S CA 1.520 58.948 58.200 -1.286 0.000 1.039 74 S CB -0.188 62.793 63.200 -0.366 0.000 0.856 74 S HN 0.643 nan 8.310 nan 0.000 0.465 75 A N 1.025 123.564 122.820 -0.468 0.000 2.248 75 A HA -0.019 4.304 4.320 0.006 0.000 0.210 75 A C 1.593 179.017 177.584 -0.266 0.000 1.174 75 A CA 1.156 53.028 52.037 -0.274 0.000 0.750 75 A CB -0.494 18.389 19.000 -0.195 0.000 0.780 75 A HN 0.639 nan 8.150 nan 0.000 0.478 76 N N -1.964 116.489 118.700 -0.412 0.000 2.460 76 N HA 0.149 4.892 4.740 0.006 0.000 0.193 76 N C 0.850 176.278 175.510 -0.137 0.000 1.080 76 N CA 0.151 53.047 53.050 -0.258 0.000 0.869 76 N CB -0.111 38.215 38.487 -0.269 0.000 1.201 76 N HN 0.224 nan 8.380 nan 0.000 0.457 77 F N 2.190 121.967 119.950 -0.288 0.000 2.060 77 F HA -0.371 4.159 4.527 0.006 0.000 0.293 77 F C 2.778 178.506 175.800 -0.119 0.000 1.096 77 F CA 1.580 59.285 58.000 -0.492 0.000 1.241 77 F CB -1.643 37.044 39.000 -0.522 0.000 0.959 77 F HN 0.102 nan 8.300 nan 0.000 0.499 78 S N 0.060 115.879 115.700 0.198 0.000 2.381 78 S HA -0.355 4.119 4.470 0.006 0.000 0.230 78 S C 1.969 176.635 174.600 0.110 0.000 1.052 78 S CA 1.656 59.952 58.200 0.159 0.000 1.068 78 S CB -1.695 61.574 63.200 0.115 0.000 0.918 78 S HN 0.366 nan 8.310 nan 0.000 0.448 79 F N 2.379 122.298 119.950 -0.051 0.000 2.113 79 F HA 0.147 4.677 4.527 0.006 0.000 0.297 79 F C 2.052 177.767 175.800 -0.142 0.000 1.103 79 F CA 1.146 59.068 58.000 -0.131 0.000 1.248 79 F CB -0.449 38.412 39.000 -0.231 0.000 0.999 79 F HN 0.160 nan 8.300 nan 0.000 0.475 80 L N 0.075 121.203 121.223 -0.158 0.000 2.127 80 L HA -0.279 4.065 4.340 0.006 0.000 0.211 80 L C 2.483 179.317 176.870 -0.059 0.000 1.089 80 L CA 1.518 56.256 54.840 -0.170 0.000 0.757 80 L CB -0.801 41.253 42.059 -0.009 0.000 0.899 80 L HN 0.300 nan 8.230 nan 0.000 0.434 81 Q N -0.875 118.978 119.800 0.089 0.000 2.167 81 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 81 Q C 2.132 178.079 176.000 -0.088 0.000 0.970 81 Q CA 1.805 57.652 55.803 0.073 0.000 0.855 81 Q CB -0.094 28.712 28.738 0.113 0.000 0.911 81 Q HN 0.509 nan 8.270 nan 0.000 0.438 82 T N 1.499 115.917 114.554 -0.226 0.000 2.720 82 T HA -0.133 4.220 4.350 0.006 0.000 0.268 82 T C 1.767 176.310 174.700 -0.262 0.000 1.037 82 T CA 0.955 62.892 62.100 -0.272 0.000 1.144 82 T CB -0.179 68.416 68.868 -0.455 0.000 0.864 82 T HN 0.242 nan 8.240 nan 0.000 0.444 83 L N 0.580 121.569 121.223 -0.390 0.000 2.275 83 L HA 0.104 4.448 4.340 0.006 0.000 0.215 83 L C 1.870 178.706 176.870 -0.057 0.000 1.119 83 L CA 0.602 55.279 54.840 -0.271 0.000 0.790 83 L CB -1.233 40.528 42.059 -0.497 0.000 0.919 83 L HN 0.484 nan 8.230 nan 0.000 0.443 84 G N 1.567 110.337 108.800 -0.050 0.000 2.371 84 G HA2 -0.282 3.682 3.960 0.006 0.000 0.299 84 G HA3 -0.282 3.682 3.960 0.006 0.000 0.299 84 G C 0.131 175.064 174.900 0.054 0.000 1.014 84 G CA -0.126 44.977 45.100 0.005 0.000 1.097 84 G HN 0.260 nan 8.290 nan 0.000 0.512 85 L N -1.104 120.158 121.223 0.065 0.000 2.485 85 L HA 0.240 4.583 4.340 0.006 0.000 0.275 85 L C 1.848 178.783 176.870 0.108 0.000 1.207 85 L CA 0.023 54.938 54.840 0.125 0.000 0.855 85 L CB 0.537 42.683 42.059 0.145 0.000 1.114 85 L HN 0.379 nan 8.230 nan 0.000 0.485 86 R N 0.977 121.561 120.500 0.140 0.000 2.123 86 R HA 0.075 4.418 4.340 0.006 0.000 0.209 86 R C 0.445 176.836 176.300 0.152 0.000 1.078 86 R CA 0.751 56.923 56.100 0.120 0.000 1.028 86 R CB 0.554 30.930 30.300 0.127 0.000 0.939 86 R HN 0.874 nan 8.270 nan 0.000 0.463 87 S N -0.989 114.836 115.700 0.209 0.000 2.697 87 S HA 0.544 5.018 4.470 0.006 0.000 0.289 87 S C -0.790 173.964 174.600 0.258 0.000 1.149 87 S CA -0.903 57.470 58.200 0.288 0.000 0.850 87 S CB 2.099 65.572 63.200 0.456 0.000 1.151 87 S HN 0.173 nan 8.310 nan 0.000 0.491 88 I N 0.636 121.382 120.570 0.294 0.000 2.680 88 I HA 0.487 4.660 4.170 0.006 0.000 0.291 88 I C -1.943 174.318 176.117 0.240 0.000 1.244 88 I CA -1.200 60.239 61.300 0.232 0.000 1.042 88 I CB 1.393 39.511 38.000 0.196 0.000 1.277 88 I HN 0.779 nan 8.210 nan 0.000 0.423 89 I N 7.775 128.447 120.570 0.169 0.000 2.315 89 I HA 0.211 4.385 4.170 0.006 0.000 0.291 89 I C -1.037 175.165 176.117 0.142 0.000 1.006 89 I CA -0.528 60.884 61.300 0.186 0.000 1.265 89 I CB 0.888 38.955 38.000 0.111 0.000 1.387 89 I HN 0.463 nan 8.210 nan 0.000 0.475 90 Y N 6.956 127.243 120.300 -0.021 0.000 2.334 90 Y HA 0.467 5.020 4.550 0.006 0.000 0.328 90 Y C 0.127 175.996 175.900 -0.052 0.000 1.130 90 Y CA -0.892 57.101 58.100 -0.179 0.000 1.163 90 Y CB 1.359 39.731 38.460 -0.147 0.000 1.207 90 Y HN 0.450 nan 8.280 nan 0.000 0.471 91 L N 3.404 124.406 121.223 -0.368 0.000 3.086 91 L HA 0.293 4.637 4.340 0.006 0.000 0.274 91 L C -0.191 176.412 176.870 -0.444 0.000 1.184 91 L CA 0.060 54.721 54.840 -0.298 0.000 1.002 91 L CB 0.341 42.312 42.059 -0.146 0.000 1.383 91 L HN 0.443 nan 8.230 nan 0.000 0.582 92 C N 1.829 120.597 119.300 -0.887 0.000 2.401 92 C HA 0.285 4.748 4.460 0.006 0.000 0.365 92 C C -0.567 174.113 174.990 -0.517 0.000 1.250 92 C CA -0.862 57.857 59.018 -0.497 0.000 2.131 92 C CB 1.539 29.253 27.740 -0.043 0.000 2.445 92 C HN 0.138 nan 8.230 nan 0.000 0.550 93 P HA -0.041 nan 4.420 nan 0.000 0.221 93 P C 0.036 177.387 177.300 0.085 0.000 1.155 93 P CA 1.010 64.081 63.100 -0.049 0.000 0.812 93 P CB 0.189 31.883 31.700 -0.010 0.000 0.801 94 E N 1.766 122.059 120.200 0.155 0.000 2.467 94 E HA 0.077 4.431 4.350 0.006 0.000 0.264 94 E C -2.221 174.604 176.600 0.376 0.000 1.020 94 E CA -1.289 55.243 56.400 0.220 0.000 0.945 94 E CB -1.264 28.555 29.700 0.199 0.000 0.942 94 E HN 0.276 nan 8.360 nan 0.000 0.449 95 P HA 0.031 nan 4.420 nan 0.000 0.279 95 P C -0.899 176.615 177.300 0.357 0.000 1.239 95 P CA -0.285 62.999 63.100 0.307 0.000 0.789 95 P CB 0.289 32.095 31.700 0.177 0.000 0.933 96 Y N 4.663 125.063 120.300 0.168 0.000 2.805 96 Y HA -0.025 4.528 4.550 0.006 0.000 0.337 96 Y C -1.023 174.947 175.900 0.115 0.000 1.252 96 Y CA -0.806 57.369 58.100 0.126 0.000 1.515 96 Y CB -0.691 37.768 38.460 -0.002 0.000 1.305 96 Y HN 0.435 nan 8.280 nan 0.000 0.600 97 P HA -0.040 nan 4.420 nan 0.000 0.296 97 P C 0.198 177.561 177.300 0.105 0.000 1.295 97 P CA 0.089 63.220 63.100 0.051 0.000 0.754 97 P CB 0.810 32.487 31.700 -0.039 0.000 1.311 98 E N 0.137 120.383 120.200 0.076 0.000 2.008 98 E HA -0.142 4.211 4.350 0.006 0.000 0.191 98 E C 2.176 178.846 176.600 0.116 0.000 0.986 98 E CA 2.032 58.482 56.400 0.085 0.000 0.807 98 E CB -0.926 28.809 29.700 0.058 0.000 0.766 98 E HN 0.448 nan 8.360 nan 0.000 0.450 99 S N 0.190 115.969 115.700 0.130 0.000 2.354 99 S HA -0.256 4.217 4.470 0.006 0.000 0.219 99 S C 2.036 176.804 174.600 0.280 0.000 1.035 99 S CA 1.574 59.897 58.200 0.204 0.000 1.037 99 S CB -1.117 62.231 63.200 0.247 0.000 0.956 99 S HN 0.410 nan 8.310 nan 0.000 0.428 100 N N 1.065 119.965 118.700 0.332 0.000 2.133 100 N HA -0.140 4.604 4.740 0.006 0.000 0.193 100 N C 1.871 177.633 175.510 0.420 0.000 1.012 100 N CA 1.439 54.731 53.050 0.403 0.000 0.871 100 N CB -0.298 38.238 38.487 0.082 0.000 1.011 100 N HN 0.482 nan 8.380 nan 0.000 0.435 101 L N 0.639 122.079 121.223 0.362 0.000 2.131 101 L HA -0.158 4.186 4.340 0.006 0.000 0.206 101 L C 2.459 179.405 176.870 0.126 0.000 1.087 101 L CA 0.997 56.008 54.840 0.285 0.000 0.767 101 L CB -0.190 42.003 42.059 0.223 0.000 0.917 101 L HN 0.164 nan 8.230 nan 0.000 0.441 102 Q N -0.069 119.790 119.800 0.099 0.000 2.030 102 Q HA -0.308 4.035 4.340 0.006 0.000 0.204 102 Q C 1.984 177.960 176.000 -0.041 0.000 0.986 102 Q CA 2.553 58.371 55.803 0.025 0.000 0.843 102 Q CB -0.720 28.040 28.738 0.037 0.000 0.904 102 Q HN 0.539 nan 8.270 nan 0.000 0.420 103 F N 0.102 119.897 119.950 -0.259 0.000 2.065 103 F HA -0.263 4.267 4.527 0.006 0.000 0.298 103 F C 1.827 177.486 175.800 -0.235 0.000 1.112 103 F CA 1.705 59.441 58.000 -0.440 0.000 1.212 103 F CB -0.469 37.909 39.000 -1.036 0.000 0.975 103 F HN 0.177 nan 8.300 nan 0.000 0.476 104 L N 0.086 121.326 121.223 0.030 0.000 1.991 104 L HA -0.374 3.969 4.340 0.006 0.000 0.221 104 L C 2.524 179.305 176.870 -0.147 0.000 1.079 104 L CA 2.286 57.111 54.840 -0.024 0.000 0.778 104 L CB -0.586 41.471 42.059 -0.004 0.000 0.893 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 K N -1.035 119.288 120.400 -0.128 0.000 2.031 105 K HA -0.060 4.264 4.320 0.006 0.000 0.205 105 K C 2.000 178.489 176.600 -0.186 0.000 1.049 105 K CA 1.415 57.623 56.287 -0.133 0.000 0.939 105 K CB -0.193 32.253 32.500 -0.090 0.000 0.717 105 K HN 0.150 nan 8.250 nan 0.000 0.438 106 S N 1.447 117.012 115.700 -0.225 0.000 2.488 106 S HA -0.085 4.389 4.470 0.006 0.000 0.246 106 S C 1.037 175.415 174.600 -0.370 0.000 0.992 106 S CA 0.996 59.038 58.200 -0.264 0.000 0.963 106 S CB -0.184 62.854 63.200 -0.270 0.000 0.754 106 S HN 0.304 nan 8.310 nan 0.000 0.519 107 N N -0.218 118.206 118.700 -0.460 0.000 2.160 107 N HA 0.159 4.903 4.740 0.006 0.000 0.226 107 N C 0.527 175.879 175.510 -0.263 0.000 1.256 107 N CA 0.419 53.187 53.050 -0.470 0.000 0.890 107 N CB 1.093 39.048 38.487 -0.886 0.000 1.116 107 N HN 0.386 nan 8.380 nan 0.000 0.517 108 G N 2.189 110.871 108.800 -0.196 0.000 2.370 108 G HA2 -0.258 3.706 3.960 0.006 0.000 0.293 108 G HA3 -0.258 3.706 3.960 0.006 0.000 0.293 108 G C -0.270 174.578 174.900 -0.086 0.000 0.992 108 G CA 0.202 45.229 45.100 -0.121 0.000 1.247 108 G HN 0.325 nan 8.290 nan 0.000 0.505 109 I N 0.072 120.593 120.570 -0.081 0.000 2.389 109 I HA 0.377 4.551 4.170 0.006 0.000 0.288 109 I C 0.743 176.839 176.117 -0.035 0.000 0.999 109 I CA -0.950 60.337 61.300 -0.021 0.000 1.129 109 I CB 1.646 39.659 38.000 0.020 0.000 1.288 109 I HN 0.247 nan 8.210 nan 0.000 0.444 110 R N 5.478 125.974 120.500 -0.008 0.000 2.438 110 R HA 0.432 4.776 4.340 0.006 0.000 0.287 110 R C -1.159 175.102 176.300 -0.065 0.000 1.077 110 R CA -0.587 55.458 56.100 -0.092 0.000 1.034 110 R CB 0.906 31.136 30.300 -0.117 0.000 0.993 110 R HN 0.494 nan 8.270 nan 0.000 0.459 111 L N 5.438 126.531 121.223 -0.218 0.000 2.298 111 L HA 0.465 4.809 4.340 0.006 0.000 0.284 111 L C -1.782 174.948 176.870 -0.233 0.000 1.013 111 L CA -0.218 54.523 54.840 -0.164 0.000 0.824 111 L CB 1.041 42.914 42.059 -0.310 0.000 1.221 111 L HN 0.440 nan 8.230 nan 0.000 0.418 112 F N 3.598 123.483 119.950 -0.108 0.000 2.427 112 F HA 0.591 5.122 4.527 0.006 0.000 0.346 112 F C 0.311 175.930 175.800 -0.302 0.000 1.120 112 F CA -0.391 57.489 58.000 -0.200 0.000 1.033 112 F CB 1.488 40.475 39.000 -0.022 0.000 1.126 112 F HN 0.571 nan 8.300 nan 0.000 0.462 113 Q N 2.809 122.387 119.800 -0.371 0.000 2.342 113 Q HA 0.611 4.954 4.340 0.006 0.000 0.267 113 Q C -1.935 173.600 176.000 -0.776 0.000 1.038 113 Q CA -0.570 55.056 55.803 -0.294 0.000 0.832 113 Q CB 1.289 30.022 28.738 -0.008 0.000 1.323 113 Q HN 0.622 nan 8.270 nan 0.000 0.448 114 F N 1.928 121.852 119.950 -0.044 0.000 2.794 114 F HA 0.333 4.863 4.527 0.006 0.000 0.353 114 F C 0.540 176.242 175.800 -0.163 0.000 1.371 114 F CA -0.696 57.248 58.000 -0.093 0.000 1.173 114 F CB 1.311 40.259 39.000 -0.087 0.000 1.693 114 F HN 0.711 nan 8.300 nan 0.000 0.606 115 G N 2.853 111.607 108.800 -0.076 0.000 2.192 115 G HA2 0.282 4.246 3.960 0.006 0.000 0.258 115 G HA3 0.282 4.246 3.960 0.006 0.000 0.258 115 G C -0.211 174.650 174.900 -0.064 0.000 1.185 115 G CA 0.110 45.135 45.100 -0.125 0.000 0.976 115 G HN 0.510 nan 8.290 nan 0.000 0.446 116 I N 1.495 122.012 120.570 -0.089 0.000 2.433 116 I HA 0.208 4.382 4.170 0.006 0.000 0.292 116 I C 0.309 176.399 176.117 -0.045 0.000 1.001 116 I CA -0.925 60.338 61.300 -0.062 0.000 1.119 116 I CB 2.089 40.037 38.000 -0.086 0.000 1.289 116 I HN 0.445 nan 8.210 nan 0.000 0.438 117 E N 3.210 123.397 120.200 -0.022 0.000 2.438 117 E HA 0.247 4.601 4.350 0.006 0.000 0.261 117 E C 0.087 176.690 176.600 0.006 0.000 1.103 117 E CA 0.266 56.668 56.400 0.002 0.000 0.959 117 E CB 0.754 30.465 29.700 0.019 0.000 0.958 117 E HN 0.697 nan 8.360 nan 0.000 0.447 118 G N 2.683 111.501 108.800 0.031 0.000 3.114 118 G HA2 0.377 4.340 3.960 0.006 0.000 0.320 118 G HA3 0.377 4.340 3.960 0.006 0.000 0.320 118 G C -1.002 173.933 174.900 0.059 0.000 1.453 118 G CA -0.589 44.540 45.100 0.050 0.000 1.084 118 G HN 0.415 nan 8.290 nan 0.000 0.516 119 N N 0.648 119.376 118.700 0.046 0.000 2.432 119 N HA 0.479 5.222 4.740 0.006 0.000 0.292 119 N C 0.108 175.640 175.510 0.036 0.000 1.193 119 N CA -0.745 52.338 53.050 0.055 0.000 0.878 119 N CB 1.740 40.269 38.487 0.071 0.000 1.252 119 N HN 0.292 nan 8.380 nan 0.000 0.520 120 K N 0.271 120.698 120.400 0.046 0.000 2.117 120 K HA 0.078 4.401 4.320 0.006 0.000 0.240 120 K C 0.807 177.399 176.600 -0.012 0.000 1.031 120 K CA -0.430 55.870 56.287 0.022 0.000 0.909 120 K CB 0.573 33.098 32.500 0.041 0.000 1.097 120 K HN 0.518 nan 8.250 nan 0.000 0.492 121 E N 1.839 122.017 120.200 -0.038 0.000 2.114 121 E HA -0.189 4.165 4.350 0.006 0.000 0.199 121 E C -0.881 175.717 176.600 -0.004 0.000 1.008 121 E CA 2.003 58.373 56.400 -0.050 0.000 0.810 121 E CB -1.137 28.539 29.700 -0.040 0.000 0.739 121 E HN 0.480 nan 8.360 nan 0.000 0.456 122 P HA -0.175 nan 4.420 nan 0.000 0.216 122 P C 0.225 177.626 177.300 0.168 0.000 1.157 122 P CA 1.308 64.459 63.100 0.086 0.000 0.880 122 P CB -0.057 31.695 31.700 0.086 0.000 0.791 123 F N 0.524 120.467 119.950 -0.012 0.000 2.691 123 F HA 0.376 4.907 4.527 0.006 0.000 0.371 123 F C -0.581 175.211 175.800 -0.013 0.000 1.159 123 F CA -1.090 56.906 58.000 -0.008 0.000 1.174 123 F CB 0.710 39.710 39.000 -0.000 0.000 1.419 123 F HN -0.367 nan 8.300 nan 0.000 0.514 124 V N 3.739 123.425 119.914 -0.379 0.000 2.973 124 V HA 0.524 4.648 4.120 0.006 0.000 0.314 124 V C -0.627 175.164 176.094 -0.505 0.000 1.066 124 V CA -0.740 61.356 62.300 -0.341 0.000 1.021 124 V CB 2.067 33.755 31.823 -0.224 0.000 1.076 124 V HN 0.688 nan 8.190 nan 0.000 0.462 125 N N 1.708 120.212 118.700 -0.327 0.000 3.466 125 N HA 0.294 5.037 4.740 0.006 0.000 0.217 125 N C -1.792 173.620 175.510 -0.164 0.000 1.265 125 N CA -0.342 52.552 53.050 -0.260 0.000 0.887 125 N CB 0.544 38.841 38.487 -0.317 0.000 1.626 125 N HN 0.406 nan 8.380 nan 0.000 0.700 126 I N 3.414 123.878 120.570 -0.176 0.000 2.353 126 I HA 0.442 4.616 4.170 0.006 0.000 0.293 126 I C -1.861 174.210 176.117 -0.076 0.000 0.992 126 I CA -2.016 59.124 61.300 -0.267 0.000 1.268 126 I CB 1.245 38.787 38.000 -0.764 0.000 1.387 126 I HN 0.415 nan 8.210 nan 0.000 0.478 127 P HA 0.067 nan 4.420 nan 0.000 0.274 127 P C 0.552 177.963 177.300 0.186 0.000 1.291 127 P CA -0.117 63.035 63.100 0.086 0.000 0.815 127 P CB 0.552 32.282 31.700 0.051 0.000 0.897 128 D N 2.334 122.928 120.400 0.323 0.000 2.133 128 D HA -0.251 4.393 4.640 0.006 0.000 0.195 128 D C 1.319 177.821 176.300 0.336 0.000 0.997 128 D CA 1.480 55.735 54.000 0.425 0.000 0.840 128 D CB -0.033 40.944 40.800 0.294 0.000 0.947 128 D HN 0.583 nan 8.370 nan 0.000 0.452 129 H N 0.530 119.680 119.070 0.133 0.000 2.253 129 H HA -0.083 4.477 4.556 0.006 0.000 0.296 129 H C 1.964 177.323 175.328 0.051 0.000 1.067 129 H CA 1.399 57.499 56.048 0.087 0.000 1.245 129 H CB 0.123 29.930 29.762 0.076 0.000 1.364 129 H HN -0.008 nan 8.280 nan 0.000 0.494 130 K N 0.035 120.410 120.400 -0.041 0.000 2.520 130 K HA -0.110 4.214 4.320 0.006 0.000 0.197 130 K C 1.742 178.214 176.600 -0.213 0.000 1.044 130 K CA 0.490 56.680 56.287 -0.162 0.000 0.938 130 K CB 0.209 32.684 32.500 -0.041 0.000 0.767 130 K HN 0.388 nan 8.250 nan 0.000 0.481 131 I N 0.339 120.867 120.570 -0.071 0.000 2.729 131 I HA -0.054 4.120 4.170 0.006 0.000 0.256 131 I C 1.277 177.361 176.117 -0.055 0.000 1.115 131 I CA 0.539 61.783 61.300 -0.093 0.000 1.446 131 I CB -0.349 37.675 38.000 0.040 0.000 1.176 131 I HN 0.088 nan 8.210 nan 0.000 0.446 135 L N 0.729 121.795 121.223 -0.262 0.000 2.191 135 L HA 0.030 4.374 4.340 0.006 0.000 0.212 135 L C 1.995 178.807 176.870 -0.096 0.000 1.103 135 L CA 2.168 56.927 54.840 -0.135 0.000 0.769 135 L CB -0.310 41.722 42.059 -0.045 0.000 0.908 135 L HN 0.289 nan 8.230 nan 0.000 0.438 136 K N -0.790 119.546 120.400 -0.106 0.000 1.984 136 K HA -0.029 4.295 4.320 0.006 0.000 0.209 136 K C 2.080 178.630 176.600 -0.084 0.000 1.046 136 K CA 1.536 57.787 56.287 -0.060 0.000 0.934 136 K CB -0.802 31.680 32.500 -0.029 0.000 0.717 136 K HN 0.231 nan 8.250 nan 0.000 0.438 137 V N 2.162 121.992 119.914 -0.140 0.000 2.282 137 V HA -0.264 3.860 4.120 0.006 0.000 0.249 137 V C 2.496 178.463 176.094 -0.212 0.000 1.057 137 V CA 1.687 63.833 62.300 -0.258 0.000 1.032 137 V CB -0.561 30.967 31.823 -0.492 0.000 0.645 137 V HN 0.196 nan 8.190 nan 0.000 0.447 138 L N -0.492 120.641 121.223 -0.148 0.000 2.079 138 L HA -0.142 4.201 4.340 0.006 0.000 0.210 138 L C 2.050 178.976 176.870 0.094 0.000 1.081 138 L CA 1.840 56.655 54.840 -0.041 0.000 0.752 138 L CB -0.471 41.539 42.059 -0.082 0.000 0.896 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 L N -0.787 120.443 121.223 0.012 0.000 2.552 139 L HA -0.015 4.329 4.340 0.006 0.000 0.227 139 L C 0.346 177.192 176.870 -0.040 0.000 1.146 139 L CA 0.101 54.955 54.840 0.023 0.000 0.858 139 L CB -0.418 41.638 42.059 -0.005 0.000 0.969 139 L HN 0.212 nan 8.230 nan 0.000 0.451 140 D N 0.540 120.887 120.400 -0.089 0.000 2.441 140 D HA -0.004 4.640 4.640 0.006 0.000 0.221 140 D C 1.122 177.206 176.300 -0.361 0.000 1.156 140 D CA -0.003 53.907 54.000 -0.150 0.000 0.896 140 D CB 0.865 41.617 40.800 -0.080 0.000 1.028 140 D HN 0.070 nan 8.370 nan 0.000 0.509 141 E N 2.834 122.753 120.200 -0.468 0.000 2.169 141 E HA -0.268 4.086 4.350 0.006 0.000 0.202 141 E C 1.392 177.747 176.600 -0.408 0.000 1.016 141 E CA 1.240 57.228 56.400 -0.687 0.000 0.817 141 E CB 0.161 29.684 29.700 -0.296 0.000 0.736 141 E HN 0.575 nan 8.360 nan 0.000 0.462 142 K N 0.401 120.686 120.400 -0.192 0.000 2.160 142 K HA -0.151 4.172 4.320 0.006 0.000 0.206 142 K C 1.851 178.445 176.600 -0.009 0.000 1.047 142 K CA 1.283 57.532 56.287 -0.063 0.000 0.930 142 K CB -0.083 32.409 32.500 -0.013 0.000 0.720 142 K HN 0.089 nan 8.250 nan 0.000 0.450 143 N N 0.432 119.118 118.700 -0.025 0.000 2.216 143 N HA -0.070 4.674 4.740 0.006 0.000 0.183 143 N C 0.085 175.711 175.510 0.193 0.000 1.017 143 N CA 0.629 53.741 53.050 0.104 0.000 0.861 143 N CB -0.324 38.184 38.487 0.035 0.000 0.986 143 N HN 0.409 nan 8.380 nan 0.000 0.428 144 H N 1.384 120.477 119.070 0.039 0.000 3.064 144 H HA 0.028 4.587 4.556 0.005 0.000 0.329 144 H C -1.948 173.431 175.328 0.085 0.000 1.020 144 H CA -1.424 54.656 56.048 0.052 0.000 1.402 144 H CB 0.012 29.783 29.762 0.016 0.000 1.379 144 H HN 0.140 nan 8.280 nan 0.000 0.594 145 P HA -0.040 nan 4.420 nan 0.000 0.270 145 P C -0.396 177.061 177.300 0.262 0.000 1.223 145 P CA 0.043 63.310 63.100 0.278 0.000 0.785 145 P CB 0.924 32.818 31.700 0.324 0.000 0.923 146 V N -0.196 119.881 119.914 0.273 0.000 3.109 146 V HA 0.699 4.823 4.120 0.006 0.000 0.311 146 V C -0.974 175.308 176.094 0.314 0.000 1.389 146 V CA -0.941 61.495 62.300 0.226 0.000 1.034 146 V CB 1.500 33.378 31.823 0.091 0.000 1.105 146 V HN 0.324 nan 8.190 nan 0.000 0.477 147 L N 0.578 121.934 121.223 0.223 0.000 3.903 147 L HA 0.420 4.763 4.340 0.006 0.000 0.233 147 L C -0.815 176.158 176.870 0.171 0.000 1.018 147 L CA 0.093 55.082 54.840 0.249 0.000 1.388 147 L CB 0.538 42.793 42.059 0.326 0.000 1.891 147 L HN 0.601 nan 8.230 nan 0.000 0.720 148 I N 3.650 124.265 120.570 0.076 0.000 2.882 148 I HA 0.070 4.243 4.170 0.006 0.000 0.276 148 I C 0.789 176.923 176.117 0.030 0.000 1.096 148 I CA -0.243 61.070 61.300 0.022 0.000 1.872 148 I CB -1.132 36.840 38.000 -0.047 0.000 1.383 148 I HN 0.638 nan 8.210 nan 0.000 0.758 149 H N 1.496 120.596 119.070 0.050 0.000 2.546 149 H HA 0.549 5.109 4.556 0.006 0.000 0.365 149 H C 0.318 175.667 175.328 0.034 0.000 1.220 149 H CA -1.025 55.034 56.048 0.019 0.000 1.386 149 H CB 1.027 30.799 29.762 0.016 0.000 1.510 149 H HN 0.405 nan 8.280 nan 0.000 0.591 150 C N 1.556 120.973 119.300 0.195 0.000 4.337 150 C HA 0.495 4.958 4.460 0.006 0.000 0.261 150 C C 1.581 176.771 174.990 0.333 0.000 4.123 150 C CA -0.357 58.732 59.018 0.118 0.000 1.751 150 C CB 0.316 28.076 27.740 0.032 0.000 4.928 150 C HN 0.952 nan 8.230 nan 0.000 0.515 151 K N -0.241 120.340 120.400 0.303 0.000 2.166 151 K HA 0.211 4.534 4.320 0.006 0.000 0.201 151 K C 2.063 178.800 176.600 0.229 0.000 1.052 151 K CA 0.787 57.337 56.287 0.439 0.000 0.969 151 K CB 0.033 32.735 32.500 0.336 0.000 0.761 151 K HN 0.549 nan 8.250 nan 0.000 0.459 152 R N -1.690 118.864 120.500 0.089 0.000 2.394 152 R HA 0.159 4.503 4.340 0.006 0.000 0.220 152 R C 0.245 176.528 176.300 -0.028 0.000 0.887 152 R CA 0.592 56.695 56.100 0.005 0.000 1.034 152 R CB 1.375 31.630 30.300 -0.076 0.000 1.179 152 R HN 0.331 nan 8.270 nan 0.000 0.561 153 G N 1.757 110.538 108.800 -0.032 0.000 2.198 153 G HA2 -0.312 3.652 3.960 0.006 0.000 0.257 153 G HA3 -0.312 3.652 3.960 0.006 0.000 0.257 153 G C 0.392 175.212 174.900 -0.133 0.000 1.042 153 G CA 0.855 45.914 45.100 -0.069 0.000 0.791 153 G HN 0.305 nan 8.290 nan 0.000 0.502 154 K N -1.650 118.627 120.400 -0.204 0.000 2.313 154 K HA 0.220 4.544 4.320 0.006 0.000 0.215 154 K C 1.845 178.356 176.600 -0.149 0.000 1.109 154 K CA 0.721 56.850 56.287 -0.262 0.000 0.895 154 K CB 0.287 32.495 32.500 -0.485 0.000 1.234 154 K HN 0.579 nan 8.250 nan 0.000 0.463 155 H N 0.439 119.530 119.070 0.035 0.000 2.283 155 H HA 0.173 4.733 4.556 0.006 0.000 0.323 155 H C 2.162 177.535 175.328 0.074 0.000 1.088 155 H CA 0.129 56.264 56.048 0.145 0.000 1.511 155 H CB 0.025 29.836 29.762 0.082 0.000 1.473 155 H HN -0.076 nan 8.280 nan 0.000 0.564 156 R N 0.545 121.114 120.500 0.116 0.000 2.136 156 R HA -0.185 4.158 4.340 0.006 0.000 0.242 156 R C 2.465 178.735 176.300 -0.050 0.000 1.131 156 R CA 2.325 58.410 56.100 -0.024 0.000 0.937 156 R CB -0.742 29.534 30.300 -0.041 0.000 0.863 156 R HN 0.304 nan 8.270 nan 0.000 0.435 157 T N -0.221 114.309 114.554 -0.040 0.000 2.607 157 T HA -0.187 4.166 4.350 0.006 0.000 0.267 157 T C 1.879 176.541 174.700 -0.064 0.000 1.049 157 T CA 1.781 63.841 62.100 -0.067 0.000 1.162 157 T CB -0.780 68.038 68.868 -0.084 0.000 0.863 157 T HN 0.628 nan 8.240 nan 0.000 0.424 158 G N 0.170 108.968 108.800 -0.003 0.000 2.469 158 G HA2 -0.273 3.691 3.960 0.006 0.000 0.220 158 G HA3 -0.273 3.691 3.960 0.006 0.000 0.220 158 G C 1.918 176.891 174.900 0.121 0.000 1.136 158 G CA 1.252 46.422 45.100 0.116 0.000 0.759 158 G HN 0.583 nan 8.290 nan 0.000 0.562 159 C N -0.204 119.121 119.300 0.043 0.000 2.386 159 C HA -0.065 4.398 4.460 0.006 0.000 0.279 159 C C 2.681 177.592 174.990 -0.131 0.000 1.208 159 C CA 0.879 59.838 59.018 -0.098 0.000 1.747 159 C CB -1.179 26.398 27.740 -0.272 0.000 2.046 159 C HN 0.438 nan 8.230 nan 0.000 0.453 160 L N 1.016 122.135 121.223 -0.172 0.000 2.056 160 L HA -0.046 4.298 4.340 0.006 0.000 0.207 160 L C 2.419 179.183 176.870 -0.177 0.000 1.078 160 L CA 1.719 56.436 54.840 -0.205 0.000 0.749 160 L CB -0.675 41.268 42.059 -0.195 0.000 0.901 160 L HN 0.234 nan 8.230 nan 0.000 0.433 161 V N -0.074 119.756 119.914 -0.140 0.000 2.720 161 V HA -0.187 3.936 4.120 0.006 0.000 0.256 161 V C 2.446 178.446 176.094 -0.155 0.000 1.082 161 V CA 1.594 63.802 62.300 -0.154 0.000 1.101 161 V CB -1.481 30.253 31.823 -0.147 0.000 0.693 161 V HN 0.635 nan 8.190 nan 0.000 0.479 162 G N -1.448 107.299 108.800 -0.088 0.000 2.441 162 G HA2 -0.162 3.802 3.960 0.006 0.000 0.212 162 G HA3 -0.162 3.802 3.960 0.006 0.000 0.212 162 G C 1.625 176.465 174.900 -0.100 0.000 1.164 162 G CA 0.945 46.017 45.100 -0.046 0.000 0.811 162 G HN 0.534 nan 8.290 nan 0.000 0.535 163 C N 0.325 119.533 119.300 -0.153 0.000 2.419 163 C HA 0.021 4.485 4.460 0.006 0.000 0.281 163 C C 2.677 177.581 174.990 -0.143 0.000 1.336 163 C CA 0.563 59.447 59.018 -0.224 0.000 1.770 163 C CB -0.944 26.407 27.740 -0.649 0.000 1.929 163 C HN 0.433 nan 8.230 nan 0.000 0.509 164 L N 1.363 122.474 121.223 -0.187 0.000 1.994 164 L HA -0.077 4.267 4.340 0.006 0.000 0.208 164 L C 2.641 179.354 176.870 -0.261 0.000 1.071 164 L CA 1.889 56.616 54.840 -0.187 0.000 0.745 164 L CB -0.669 41.256 42.059 -0.223 0.000 0.892 164 L HN 0.130 nan 8.230 nan 0.000 0.431 165 R N 0.190 120.436 120.500 -0.423 0.000 2.139 165 R HA -0.205 4.138 4.340 0.006 0.000 0.243 165 R C 2.260 178.388 176.300 -0.285 0.000 1.145 165 R CA 1.450 57.109 56.100 -0.735 0.000 0.976 165 R CB -0.834 28.879 30.300 -0.978 0.000 0.866 165 R HN 0.499 nan 8.270 nan 0.000 0.449 166 K N 0.772 121.112 120.400 -0.099 0.000 2.026 166 K HA -0.059 4.265 4.320 0.006 0.000 0.208 166 K C 2.190 178.814 176.600 0.040 0.000 1.048 166 K CA 1.064 57.371 56.287 0.033 0.000 0.929 166 K CB -0.070 32.489 32.500 0.098 0.000 0.713 166 K HN 0.073 nan 8.250 nan 0.000 0.439 167 L N 0.713 121.950 121.223 0.024 0.000 2.017 167 L HA -0.213 4.131 4.340 0.006 0.000 0.208 167 L C 2.166 179.044 176.870 0.013 0.000 1.073 167 L CA 1.373 56.231 54.840 0.029 0.000 0.745 167 L CB -0.732 41.342 42.059 0.025 0.000 0.894 167 L HN 0.278 nan 8.230 nan 0.000 0.432 168 Q N 0.935 120.714 119.800 -0.035 0.000 2.615 168 Q HA -0.117 4.227 4.340 0.006 0.000 0.220 168 Q C -0.178 175.902 176.000 0.134 0.000 0.981 168 Q CA 0.296 56.100 55.803 0.002 0.000 0.939 168 Q CB -0.236 28.426 28.738 -0.127 0.000 0.982 168 Q HN 0.373 nan 8.270 nan 0.000 0.550 169 K N -1.518 118.955 120.400 0.122 0.000 3.162 169 K HA -0.223 4.101 4.320 0.006 0.000 0.268 169 K C -0.394 176.369 176.600 0.271 0.000 1.062 169 K CA 0.244 56.624 56.287 0.154 0.000 0.769 169 K CB -1.283 31.282 32.500 0.108 0.000 1.274 169 K HN 0.282 nan 8.250 nan 0.000 0.478 170 W N -0.064 121.233 121.300 -0.005 0.000 1.648 170 W HA 0.314 4.976 4.660 0.004 0.000 0.641 170 W C 0.747 177.247 176.519 -0.032 0.000 1.396 170 W CA -0.042 57.296 57.345 -0.011 0.000 1.284 170 W CB 0.120 29.579 29.460 -0.001 0.000 3.442 170 W HN 0.246 nan 8.180 nan 0.000 0.773 171 C N 0.337 119.775 119.300 0.230 0.000 2.871 171 C HA 0.236 4.699 4.460 0.006 0.000 0.378 171 C C 1.607 176.578 174.990 -0.032 0.000 1.052 171 C CA -1.223 57.817 59.018 0.036 0.000 1.250 171 C CB 0.304 28.019 27.740 -0.042 0.000 1.689 171 C HN 0.525 nan 8.230 nan 0.000 0.506 172 L N 1.616 122.729 121.223 -0.184 0.000 2.054 172 L HA -0.282 4.062 4.340 0.006 0.000 0.220 172 L C 2.719 179.156 176.870 -0.721 0.000 1.081 172 L CA 2.688 57.192 54.840 -0.560 0.000 0.780 172 L CB -0.595 41.095 42.059 -0.615 0.000 0.893 172 L HN 1.022 nan 8.230 nan 0.000 0.438 173 T N -5.052 109.296 114.554 -0.342 0.000 2.698 173 T HA -0.169 4.184 4.350 0.006 0.000 0.260 173 T C 2.009 176.720 174.700 0.019 0.000 1.044 173 T CA 1.302 63.319 62.100 -0.138 0.000 1.149 173 T CB -0.498 68.329 68.868 -0.067 0.000 0.864 173 T HN 0.137 nan 8.240 nan 0.000 0.419 174 S N 0.542 116.239 115.700 -0.005 0.000 2.442 174 S HA 0.089 4.563 4.470 0.006 0.000 0.236 174 S C 1.883 176.619 174.600 0.227 0.000 1.007 174 S CA 0.623 58.828 58.200 0.007 0.000 0.965 174 S CB -0.689 62.397 63.200 -0.190 0.000 0.773 174 S HN 0.506 nan 8.310 nan 0.000 0.504 175 I N -0.078 120.686 120.570 0.322 0.000 2.333 175 I HA -0.071 4.103 4.170 0.006 0.000 0.246 175 I C 1.664 178.114 176.117 0.554 0.000 1.106 175 I CA 0.783 62.395 61.300 0.520 0.000 1.411 175 I CB -0.226 37.981 38.000 0.345 0.000 1.082 175 I HN 0.271 nan 8.210 nan 0.000 0.420 176 F N 1.078 121.156 119.950 0.214 0.000 2.186 176 F HA -0.205 4.325 4.527 0.006 0.000 0.299 176 F C 2.327 178.274 175.800 0.245 0.000 1.090 176 F CA 1.219 59.343 58.000 0.206 0.000 1.307 176 F CB -1.141 37.935 39.000 0.127 0.000 1.019 176 F HN 0.146 nan 8.300 nan 0.000 0.489 177 D N 0.090 120.718 120.400 0.380 0.000 2.178 177 D HA -0.189 4.455 4.640 0.006 0.000 0.201 177 D C 2.173 178.605 176.300 0.220 0.000 0.980 177 D CA 1.125 55.266 54.000 0.236 0.000 0.842 177 D CB -0.108 40.781 40.800 0.147 0.000 0.948 177 D HN 0.412 nan 8.370 nan 0.000 0.472 178 E N -1.383 119.002 120.200 0.308 0.000 2.072 178 E HA -0.228 4.125 4.350 0.006 0.000 0.191 178 E C 1.980 178.786 176.600 0.343 0.000 0.985 178 E CA 0.541 57.131 56.400 0.317 0.000 0.801 178 E CB -0.327 29.647 29.700 0.457 0.000 0.750 178 E HN 0.409 nan 8.360 nan 0.000 0.452 179 Y N 1.759 122.218 120.300 0.266 0.000 2.081 179 Y HA -0.292 4.262 4.550 0.006 0.000 0.280 179 Y C 2.097 178.115 175.900 0.198 0.000 1.163 179 Y CA 2.498 60.732 58.100 0.223 0.000 1.135 179 Y CB -0.319 38.219 38.460 0.130 0.000 0.970 179 Y HN 0.111 nan 8.280 nan 0.000 0.498 180 Q N -0.164 119.639 119.800 0.004 0.000 2.224 180 Q HA -0.155 4.189 4.340 0.006 0.000 0.203 180 Q C 1.924 177.835 176.000 -0.148 0.000 0.970 180 Q CA 0.981 56.709 55.803 -0.125 0.000 0.865 180 Q CB -0.265 28.498 28.738 0.042 0.000 0.922 180 Q HN 0.404 nan 8.270 nan 0.000 0.445 181 R N -0.396 120.013 120.500 -0.152 0.000 2.400 181 R HA -0.091 4.253 4.340 0.006 0.000 0.207 181 R C -0.179 175.636 176.300 -0.809 0.000 1.192 181 R CA 0.575 56.435 56.100 -0.400 0.000 1.181 181 R CB 0.094 30.140 30.300 -0.423 0.000 0.947 181 R HN 0.203 nan 8.270 nan 0.000 0.479 182 F N -3.561 116.300 119.950 -0.147 0.000 2.801 182 F HA 0.261 4.791 4.527 0.005 0.000 0.381 182 F C 1.602 177.282 175.800 -0.199 0.000 0.861 182 F CA 0.175 58.081 58.000 -0.157 0.000 1.039 182 F CB -0.185 38.719 39.000 -0.159 0.000 1.041 182 F HN 0.036 nan 8.300 nan 0.000 0.596 183 A N 0.571 123.313 122.820 -0.130 0.000 1.911 183 A HA 0.537 4.861 4.320 0.006 0.000 0.212 183 A C 1.678 179.232 177.584 -0.050 0.000 1.189 183 A CA 1.339 53.301 52.037 -0.126 0.000 0.639 183 A CB -0.868 17.993 19.000 -0.233 0.000 0.839 183 A HN 0.705 nan 8.150 nan 0.000 0.449 184 A N -1.366 121.410 122.820 -0.072 0.000 5.699 184 A HA -0.040 4.283 4.320 0.006 0.000 0.280 184 A C 1.804 179.386 177.584 -0.005 0.000 2.071 184 A CA 1.475 53.487 52.037 -0.041 0.000 0.714 184 A CB -1.943 17.033 19.000 -0.040 0.000 1.162 184 A HN 2.045 nan 8.150 nan 0.000 0.363 185 A N -1.213 121.608 122.820 0.001 0.000 2.292 185 A HA 0.167 4.490 4.320 0.006 0.000 0.209 185 A C 1.167 178.771 177.584 0.033 0.000 1.209 185 A CA 2.256 54.301 52.037 0.014 0.000 0.746 185 A CB -0.498 18.507 19.000 0.009 0.000 0.764 185 A HN 0.605 nan 8.150 nan 0.000 0.492 186 K N -0.443 119.989 120.400 0.054 0.000 2.676 186 K HA 0.400 4.723 4.320 0.006 0.000 0.205 186 K C 0.093 176.784 176.600 0.152 0.000 1.084 186 K CA 0.354 56.707 56.287 0.109 0.000 1.057 186 K CB 0.180 32.771 32.500 0.152 0.000 0.791 186 K HN 0.351 nan 8.250 nan 0.000 0.484 187 A N 2.095 124.965 122.820 0.083 0.000 2.351 187 A HA 0.497 4.821 4.320 0.006 0.000 0.257 187 A C 0.205 177.842 177.584 0.090 0.000 1.087 187 A CA -0.261 51.843 52.037 0.112 0.000 0.798 187 A CB 0.337 19.394 19.000 0.095 0.000 1.033 187 A HN 0.394 nan 8.150 nan 0.000 0.488 188 R N 1.269 121.856 120.500 0.145 0.000 2.621 188 R HA 0.510 4.853 4.340 0.006 0.000 0.284 188 R C -0.508 175.740 176.300 -0.088 0.000 0.998 188 R CA -0.820 55.268 56.100 -0.020 0.000 0.895 188 R CB 1.145 31.354 30.300 -0.153 0.000 1.195 188 R HN 0.221 nan 8.270 nan 0.000 0.450 189 V N 1.674 121.529 119.914 -0.097 0.000 2.343 189 V HA -0.261 3.863 4.120 0.006 0.000 0.247 189 V C 1.970 177.966 176.094 -0.163 0.000 1.051 189 V CA 2.484 64.703 62.300 -0.135 0.000 1.036 189 V CB -0.523 31.262 31.823 -0.064 0.000 0.654 189 V HN 0.915 nan 8.190 nan 0.000 0.451 190 S N 0.445 116.068 115.700 -0.128 0.000 2.389 190 S HA -0.326 4.147 4.470 0.006 0.000 0.229 190 S C 1.709 176.229 174.600 -0.133 0.000 1.048 190 S CA 2.020 60.150 58.200 -0.116 0.000 1.117 190 S CB -0.675 62.444 63.200 -0.135 0.000 1.020 190 S HN 0.630 nan 8.310 nan 0.000 0.430 191 D N 1.254 121.525 120.400 -0.215 0.000 2.137 191 D HA -0.159 4.484 4.640 0.006 0.000 0.189 191 D C 2.248 178.368 176.300 -0.300 0.000 0.998 191 D CA 1.444 55.279 54.000 -0.276 0.000 0.839 191 D CB -0.716 39.847 40.800 -0.394 0.000 0.962 191 D HN 0.466 nan 8.370 nan 0.000 0.446 192 Q N -0.203 119.231 119.800 -0.609 0.000 2.173 192 Q HA -0.226 4.118 4.340 0.006 0.000 0.208 192 Q C 2.173 178.081 176.000 -0.153 0.000 0.989 192 Q CA 1.709 57.039 55.803 -0.789 0.000 0.872 192 Q CB -0.064 27.705 28.738 -1.615 0.000 0.909 192 Q HN 0.025 nan 8.270 nan 0.000 0.420 193 R N 0.445 120.896 120.500 -0.082 0.000 2.073 193 R HA -0.104 4.239 4.340 0.006 0.000 0.234 193 R C 0.565 176.929 176.300 0.106 0.000 1.134 193 R CA 0.902 57.037 56.100 0.058 0.000 0.952 193 R CB -0.878 29.434 30.300 0.021 0.000 0.850 193 R HN 0.203 nan 8.270 nan 0.000 0.433 197 I N 1.160 121.725 120.570 -0.010 0.000 2.206 197 I HA 0.046 4.219 4.170 0.006 0.000 0.239 197 I C 1.061 177.110 176.117 -0.113 0.000 1.078 197 I CA 0.209 61.463 61.300 -0.077 0.000 1.367 197 I CB -0.174 37.756 38.000 -0.116 0.000 1.078 197 I HN 0.057 nan 8.210 nan 0.000 0.413 198 F N 3.624 123.333 119.950 -0.403 0.000 2.293 198 F HA -0.240 4.290 4.527 0.005 0.000 0.433 198 F C 0.515 176.195 175.800 -0.200 0.000 0.900 198 F CA 0.181 57.940 58.000 -0.401 0.000 1.106 198 F CB -0.255 38.487 39.000 -0.430 0.000 0.859 198 F HN 0.137 nan 8.300 nan 0.000 0.525 199 D N 4.646 124.630 120.400 -0.693 0.000 2.210 199 D HA 0.323 4.966 4.640 0.006 0.000 0.249 199 D C -0.460 175.513 176.300 -0.544 0.000 1.078 199 D CA -0.480 53.237 54.000 -0.472 0.000 0.875 199 D CB 1.172 41.760 40.800 -0.353 0.000 1.175 199 D HN 0.245 nan 8.370 nan 0.000 0.440 200 V N 3.104 122.869 119.914 -0.247 0.000 2.908 200 V HA 0.156 4.279 4.120 0.006 0.000 0.369 200 V C 0.524 176.550 176.094 -0.114 0.000 1.259 200 V CA -0.129 62.086 62.300 -0.142 0.000 1.406 200 V CB -0.013 31.797 31.823 -0.023 0.000 1.475 200 V HN 0.555 nan 8.190 nan 0.000 0.587 201 S N 0.045 115.653 115.700 -0.152 0.000 2.561 201 S HA 0.215 4.689 4.470 0.006 0.000 0.245 201 S C 0.893 175.438 174.600 -0.091 0.000 1.001 201 S CA -0.134 58.004 58.200 -0.104 0.000 1.002 201 S CB 0.034 63.170 63.200 -0.106 0.000 0.805 201 S HN 0.664 nan 8.310 nan 0.000 0.458 202 S N 0.000 115.647 115.700 -0.088 0.000 2.498 202 S HA 0.000 4.474 4.470 0.006 0.000 0.327 202 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 202 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517