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 1z8k_1_C DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.576 176.600 -0.040 0.000 0.988 20 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 20 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 21 V N 4.116 124.017 119.914 -0.022 0.000 2.439 21 V HA 0.332 4.452 4.120 0.000 0.000 0.282 21 V C -0.260 175.824 176.094 -0.016 0.000 1.039 21 V CA -0.449 61.841 62.300 -0.017 0.000 0.913 21 V CB 1.462 33.313 31.823 0.047 0.000 0.983 21 V HN 0.688 nan 8.190 nan 0.000 0.460 22 Q N 3.010 122.783 119.800 -0.045 0.000 2.322 22 Q HA 0.428 4.768 4.340 0.000 0.000 0.265 22 Q C -0.514 175.438 176.000 -0.080 0.000 0.985 22 Q CA -0.436 55.331 55.803 -0.060 0.000 0.849 22 Q CB 2.648 31.333 28.738 -0.089 0.000 1.274 22 Q HN 0.773 nan 8.270 nan 0.000 0.449 23 E N 2.782 122.926 120.200 -0.092 0.000 2.283 23 E HA 0.378 4.728 4.350 0.000 0.000 0.278 23 E C -1.545 174.969 176.600 -0.144 0.000 1.027 23 E CA -0.606 55.682 56.400 -0.187 0.000 0.843 23 E CB 0.771 30.362 29.700 -0.181 0.000 1.062 23 E HN 0.327 nan 8.360 nan 0.000 0.401 24 L N 3.219 124.350 121.223 -0.153 0.000 2.439 24 L HA 0.445 4.785 4.340 0.000 0.000 0.270 24 L C -1.483 175.364 176.870 -0.038 0.000 0.972 24 L CA -0.175 54.615 54.840 -0.083 0.000 0.836 24 L CB 2.105 44.084 42.059 -0.133 0.000 1.255 24 L HN 0.406 nan 8.230 nan 0.000 0.404 25 S N 3.404 119.080 115.700 -0.039 0.000 2.501 25 S HA 0.945 5.415 4.470 0.000 0.000 0.301 25 S C -0.875 173.726 174.600 0.001 0.000 1.096 25 S CA -0.392 57.713 58.200 -0.158 0.000 1.063 25 S CB 1.854 64.929 63.200 -0.208 0.000 1.042 25 S HN 0.758 nan 8.310 nan 0.000 0.494 26 V N 0.488 120.364 119.914 -0.063 0.000 3.114 26 V HA 0.675 4.795 4.120 0.000 0.000 0.308 26 V C -2.075 174.103 176.094 0.140 0.000 1.168 26 V CA -0.986 61.416 62.300 0.170 0.000 1.015 26 V CB 1.218 33.201 31.823 0.266 0.000 1.050 26 V HN 0.779 nan 8.190 nan 0.000 0.433 27 Y N 0.745 121.279 120.300 0.390 0.000 2.341 27 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 27 Y C 0.346 176.487 175.900 0.401 0.000 1.014 27 Y CA -0.189 58.164 58.100 0.422 0.000 1.111 27 Y CB 1.850 40.526 38.460 0.360 0.000 1.194 27 Y HN 0.881 nan 8.280 nan 0.000 0.462 28 E N 4.726 125.253 120.200 0.545 0.000 2.151 28 E HA 0.590 4.940 4.350 0.000 0.000 0.275 28 E C -1.518 175.280 176.600 0.330 0.000 0.936 28 E CA -0.388 56.258 56.400 0.409 0.000 0.777 28 E CB 0.822 30.793 29.700 0.451 0.000 1.108 28 E HN 0.635 nan 8.360 nan 0.000 0.401 29 I N 3.752 124.495 120.570 0.288 0.000 2.533 29 I HA 0.212 4.382 4.170 0.000 0.000 0.290 29 I C -0.509 175.698 176.117 0.151 0.000 1.056 29 I CA -1.102 60.330 61.300 0.219 0.000 1.057 29 I CB 1.925 40.075 38.000 0.251 0.000 1.240 29 I HN 0.433 nan 8.210 nan 0.000 0.423 30 N N 5.274 124.027 118.700 0.087 0.000 2.437 30 N HA 0.142 4.882 4.740 0.000 0.000 0.243 30 N C 0.167 175.703 175.510 0.042 0.000 1.041 30 N CA 0.071 53.151 53.050 0.050 0.000 0.940 30 N CB 0.715 39.209 38.487 0.012 0.000 1.133 30 N HN 0.556 nan 8.380 nan 0.000 0.506 31 E N 3.667 123.896 120.200 0.048 0.000 2.437 31 E HA 0.136 4.486 4.350 0.000 0.000 0.189 31 E C 0.298 176.899 176.600 0.002 0.000 1.054 31 E CA -0.079 56.342 56.400 0.034 0.000 0.874 31 E CB 0.052 29.790 29.700 0.062 0.000 1.011 31 E HN 0.613 nan 8.360 nan 0.000 0.474 32 L N 0.831 122.048 121.223 -0.011 0.000 4.496 32 L HA -0.251 4.089 4.340 0.000 0.000 0.419 32 L C 0.203 177.031 176.870 -0.070 0.000 1.139 32 L CA 0.889 55.710 54.840 -0.031 0.000 0.975 32 L CB -1.477 40.569 42.059 -0.022 0.000 2.099 32 L HN 0.303 nan 8.230 nan 0.000 0.818 33 D N -0.987 119.362 120.400 -0.085 0.000 2.513 33 D HA 0.133 4.773 4.640 0.000 0.000 0.222 33 D C 1.142 177.305 176.300 -0.228 0.000 1.210 33 D CA -0.298 53.616 54.000 -0.144 0.000 0.825 33 D CB 0.263 41.016 40.800 -0.079 0.000 1.037 33 D HN 0.390 nan 8.370 nan 0.000 0.506 34 R N 0.150 120.533 120.500 -0.196 0.000 2.629 34 R HA 0.156 4.497 4.340 0.000 0.000 0.386 34 R C -0.218 176.039 176.300 -0.073 0.000 1.071 34 R CA -0.540 55.472 56.100 -0.148 0.000 1.104 34 R CB -0.096 30.183 30.300 -0.036 0.000 1.370 34 R HN 0.144 nan 8.270 nan 0.000 0.574 35 H N -1.337 117.736 119.070 0.004 0.000 2.958 35 H HA -0.162 4.394 4.556 -0.000 0.000 0.274 35 H C -0.319 175.017 175.328 0.013 0.000 1.184 35 H CA 1.145 57.196 56.048 0.006 0.000 1.143 35 H CB -1.523 28.238 29.762 -0.000 0.000 1.297 35 H HN 0.183 nan 8.280 nan 0.000 0.356 36 S N 1.299 117.044 115.700 0.074 0.000 2.532 36 S HA 0.553 5.023 4.470 0.000 0.000 0.301 36 S C -2.164 172.464 174.600 0.047 0.000 1.083 36 S CA -1.137 57.108 58.200 0.074 0.000 1.025 36 S CB 2.202 65.445 63.200 0.073 0.000 1.056 36 S HN 0.109 nan 8.310 nan 0.000 0.494 37 P HA 0.408 nan 4.420 nan 0.000 0.278 37 P C -1.472 175.884 177.300 0.093 0.000 1.258 37 P CA -0.668 62.482 63.100 0.084 0.000 0.811 37 P CB 0.546 32.275 31.700 0.049 0.000 1.063 38 K N 1.528 121.990 120.400 0.103 0.000 2.293 38 K HA 0.366 4.686 4.320 0.000 0.000 0.267 38 K C -0.548 176.125 176.600 0.121 0.000 1.010 38 K CA -0.473 55.872 56.287 0.096 0.000 0.875 38 K CB -0.009 32.535 32.500 0.073 0.000 1.106 38 K HN 0.257 nan 8.250 nan 0.000 0.450 39 I N 6.777 127.428 120.570 0.135 0.000 2.312 39 I HA 0.189 4.359 4.170 0.000 0.000 0.291 39 I C -0.265 175.938 176.117 0.142 0.000 1.031 39 I CA -0.512 60.902 61.300 0.190 0.000 1.293 39 I CB 0.571 38.700 38.000 0.215 0.000 1.403 39 I HN 0.541 nan 8.210 nan 0.000 0.484 40 L N 6.392 127.704 121.223 0.148 0.000 2.270 40 L HA 0.326 4.666 4.340 0.000 0.000 0.286 40 L C 0.227 177.165 176.870 0.113 0.000 1.059 40 L CA -0.653 54.251 54.840 0.106 0.000 0.839 40 L CB 0.472 42.583 42.059 0.087 0.000 1.221 40 L HN 0.423 nan 8.230 nan 0.000 0.431 41 K N 2.555 123.006 120.400 0.086 0.000 2.262 41 K HA 0.262 4.582 4.320 0.000 0.000 0.282 41 K C 0.126 176.745 176.600 0.033 0.000 1.066 41 K CA 0.093 56.422 56.287 0.071 0.000 0.901 41 K CB 0.719 33.245 32.500 0.043 0.000 1.089 41 K HN 0.438 nan 8.250 nan 0.000 0.476 42 N N 1.621 120.320 118.700 -0.001 0.000 2.266 42 N HA 0.192 4.932 4.740 0.000 0.000 0.217 42 N C -0.837 174.521 175.510 -0.253 0.000 1.211 42 N CA -0.237 52.760 53.050 -0.089 0.000 0.881 42 N CB 0.800 39.240 38.487 -0.078 0.000 1.153 42 N HN 0.516 nan 8.380 nan 0.000 0.489 43 A N 0.319 123.040 122.820 -0.165 0.000 2.425 43 A HA 0.248 4.568 4.320 0.000 0.000 0.249 43 A C -0.236 177.262 177.584 -0.144 0.000 1.084 43 A CA -0.076 51.826 52.037 -0.225 0.000 0.781 43 A CB -0.100 18.863 19.000 -0.063 0.000 1.019 43 A HN 0.183 nan 8.150 nan 0.000 0.490 44 F N 1.407 121.365 119.950 0.013 0.000 2.795 44 F HA 0.129 4.656 4.527 0.000 0.000 0.303 44 F C 1.542 177.334 175.800 -0.013 0.000 1.186 44 F CA 0.685 58.685 58.000 0.001 0.000 1.415 44 F CB -0.545 38.456 39.000 0.003 0.000 1.106 44 F HN 0.434 nan 8.300 nan 0.000 0.558 45 S N -0.420 115.346 115.700 0.111 0.000 2.681 45 S HA 0.654 5.124 4.470 0.000 0.000 0.299 45 S C 0.015 174.602 174.600 -0.021 0.000 1.113 45 S CA -0.710 57.510 58.200 0.034 0.000 1.013 45 S CB 0.850 64.048 63.200 -0.003 0.000 1.076 45 S HN 0.061 nan 8.310 nan 0.000 0.534 49 G N 0.884 109.795 108.800 0.184 0.000 2.649 49 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 49 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 49 G C -2.115 172.808 174.900 0.039 0.000 1.426 49 G CA -1.119 44.027 45.100 0.077 0.000 0.794 49 G HN 0.703 nan 8.290 nan 0.000 0.483 50 L N 0.977 122.203 121.223 0.005 0.000 2.601 50 L HA 0.395 4.735 4.340 0.000 0.000 0.277 50 L C 1.509 178.364 176.870 -0.025 0.000 1.219 50 L CA 2.841 57.677 54.840 -0.007 0.000 0.915 50 L CB 0.505 42.559 42.059 -0.009 0.000 1.160 50 L HN 1.863 nan 8.230 nan 0.000 0.494 51 G N 2.437 111.233 108.800 -0.007 0.000 2.352 51 G HA2 -0.203 3.757 3.960 0.000 0.000 0.204 51 G HA3 -0.203 3.757 3.960 0.000 0.000 0.204 51 G C -0.026 174.888 174.900 0.024 0.000 1.004 51 G CA -0.022 45.064 45.100 -0.024 0.000 0.648 51 G HN 0.610 nan 8.290 nan 0.000 0.491 52 D N 1.311 121.754 120.400 0.072 0.000 2.351 52 D HA 0.595 5.235 4.640 0.000 0.000 0.251 52 D C 0.487 176.883 176.300 0.159 0.000 1.137 52 D CA 0.406 54.499 54.000 0.155 0.000 0.879 52 D CB 1.386 42.373 40.800 0.311 0.000 1.181 52 D HN 0.376 nan 8.370 nan 0.000 0.448 53 L N 1.218 122.539 121.223 0.162 0.000 2.381 53 L HA 0.521 4.861 4.340 0.000 0.000 0.268 53 L C -0.553 176.418 176.870 0.169 0.000 0.997 53 L CA -1.049 53.882 54.840 0.152 0.000 0.818 53 L CB 2.324 44.447 42.059 0.106 0.000 1.310 53 L HN 0.003 nan 8.230 nan 0.000 0.416 54 V N 2.604 122.614 119.914 0.160 0.000 2.380 54 V HA 0.274 4.394 4.120 0.000 0.000 0.268 54 V C -2.364 173.828 176.094 0.164 0.000 1.008 54 V CA -1.506 60.879 62.300 0.143 0.000 0.823 54 V CB 1.127 32.993 31.823 0.072 0.000 1.053 54 V HN 0.552 nan 8.190 nan 0.000 0.446 55 P HA 0.355 nan 4.420 nan 0.000 0.268 55 P C -0.739 176.644 177.300 0.137 0.000 1.205 55 P CA 0.219 63.366 63.100 0.078 0.000 0.771 55 P CB 0.332 32.043 31.700 0.019 0.000 0.858 56 F N -1.397 118.492 119.950 -0.102 0.000 2.668 56 F HA 0.800 5.327 4.527 0.000 0.000 0.309 56 F C -1.250 174.477 175.800 -0.122 0.000 1.117 56 F CA -0.885 57.041 58.000 -0.124 0.000 0.951 56 F CB 1.587 40.464 39.000 -0.204 0.000 1.323 56 F HN 0.258 nan 8.300 nan 0.000 0.451 57 T N 2.047 116.593 114.554 -0.015 0.000 3.395 57 T HA 0.447 4.797 4.350 0.000 0.000 0.330 57 T C -1.941 172.782 174.700 0.039 0.000 1.076 57 T CA -0.562 61.485 62.100 -0.089 0.000 1.070 57 T CB 0.659 69.447 68.868 -0.134 0.000 1.119 57 T HN 0.823 nan 8.240 nan 0.000 0.462 58 N N 2.886 121.624 118.700 0.064 0.000 2.531 58 N HA 0.546 5.286 4.740 0.000 0.000 0.290 58 N C -0.709 174.815 175.510 0.023 0.000 1.257 58 N CA -0.783 52.303 53.050 0.061 0.000 0.863 58 N CB 1.664 40.207 38.487 0.094 0.000 1.320 58 N HN 0.576 nan 8.380 nan 0.000 0.538 59 K N 0.374 120.794 120.400 0.033 0.000 2.154 59 K HA 0.409 4.729 4.320 0.000 0.000 0.264 59 K C -0.746 175.828 176.600 -0.043 0.000 1.008 59 K CA -0.482 55.775 56.287 -0.049 0.000 0.937 59 K CB 0.810 33.267 32.500 -0.071 0.000 1.002 59 K HN 0.203 nan 8.250 nan 0.000 0.469 60 L N 3.029 124.137 121.223 -0.192 0.000 2.356 60 L HA 0.412 4.752 4.340 0.000 0.000 0.277 60 L C -1.636 175.082 176.870 -0.253 0.000 0.996 60 L CA -0.378 54.403 54.840 -0.099 0.000 0.822 60 L CB 0.874 42.846 42.059 -0.145 0.000 1.256 60 L HN 0.493 nan 8.230 nan 0.000 0.413 61 Y N 0.858 121.243 120.300 0.142 0.000 2.562 61 Y HA 0.595 5.145 4.550 -0.000 0.000 0.343 61 Y C 0.748 176.784 175.900 0.226 0.000 1.025 61 Y CA -0.677 57.517 58.100 0.157 0.000 1.082 61 Y CB 1.749 40.304 38.460 0.158 0.000 1.264 61 Y HN 0.687 nan 8.280 nan 0.000 0.478 62 T N -1.987 112.799 114.554 0.386 0.000 2.795 62 T HA 0.137 4.487 4.350 0.000 0.000 0.314 62 T C 1.398 176.351 174.700 0.422 0.000 1.069 62 T CA -0.021 62.285 62.100 0.342 0.000 1.071 62 T CB 0.737 69.766 68.868 0.267 0.000 0.988 62 T HN 0.903 nan 8.240 nan 0.000 0.543 63 G N 0.898 109.920 108.800 0.370 0.000 2.432 63 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 63 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 63 G C 1.045 176.224 174.900 0.464 0.000 1.135 63 G CA 0.827 46.206 45.100 0.465 0.000 0.767 63 G HN 0.941 nan 8.290 nan 0.000 0.550 64 D N -0.241 120.333 120.400 0.291 0.000 2.349 64 D HA 0.074 4.714 4.640 0.000 0.000 0.224 64 D C 1.544 177.926 176.300 0.136 0.000 1.029 64 D CA -0.326 53.789 54.000 0.192 0.000 0.879 64 D CB -0.255 40.625 40.800 0.133 0.000 0.906 64 D HN 0.312 nan 8.370 nan 0.000 0.528 65 L N -1.544 119.787 121.223 0.179 0.000 4.696 65 L HA -0.329 4.011 4.340 0.000 0.000 0.425 65 L C 1.453 178.347 176.870 0.041 0.000 1.115 65 L CA 1.030 55.904 54.840 0.056 0.000 0.996 65 L CB -1.229 40.738 42.059 -0.153 0.000 2.077 65 L HN 0.115 nan 8.230 nan 0.000 0.792 66 K N -0.056 120.403 120.400 0.097 0.000 2.228 66 K HA 0.075 4.395 4.320 0.000 0.000 0.202 66 K C 0.499 177.167 176.600 0.114 0.000 1.051 66 K CA 0.841 57.176 56.287 0.079 0.000 0.960 66 K CB 0.189 32.735 32.500 0.076 0.000 0.743 66 K HN 0.266 nan 8.250 nan 0.000 0.458 67 K N 0.966 121.475 120.400 0.183 0.000 2.427 67 K HA 0.256 4.576 4.320 0.000 0.000 0.252 67 K C -1.040 175.714 176.600 0.257 0.000 0.931 67 K CA -0.994 55.403 56.287 0.184 0.000 0.793 67 K CB 2.310 34.904 32.500 0.155 0.000 1.211 67 K HN -0.192 nan 8.250 nan 0.000 0.426 68 R N 1.855 122.432 120.500 0.127 0.000 2.449 68 R HA 0.026 4.366 4.340 0.000 0.000 0.296 68 R C 0.632 176.890 176.300 -0.069 0.000 1.047 68 R CA 0.151 56.146 56.100 -0.175 0.000 1.018 68 R CB 0.364 30.428 30.300 -0.394 0.000 0.962 68 R HN 0.579 nan 8.270 nan 0.000 0.428 69 V N 1.638 121.517 119.914 -0.058 0.000 2.922 69 V HA 0.588 4.708 4.120 0.000 0.000 0.242 69 V C 0.827 176.961 176.094 0.067 0.000 1.094 69 V CA 1.189 63.539 62.300 0.085 0.000 1.106 69 V CB -0.171 31.724 31.823 0.120 0.000 0.799 69 V HN 0.817 nan 8.190 nan 0.000 0.474 70 G N 1.121 109.886 108.800 -0.058 0.000 2.593 70 G HA2 0.408 4.368 3.960 0.000 0.000 0.103 70 G HA3 0.408 4.368 3.960 0.000 0.000 0.103 70 G C -1.265 173.596 174.900 -0.064 0.000 1.103 70 G CA -0.174 44.925 45.100 -0.001 0.000 1.109 70 G HN 1.102 nan 8.290 nan 0.000 0.516 71 I N -1.447 119.109 120.570 -0.024 0.000 3.095 71 I HA 0.827 4.997 4.170 0.000 0.000 0.310 71 I C -0.146 175.962 176.117 -0.014 0.000 1.196 71 I CA -0.827 60.457 61.300 -0.028 0.000 0.985 71 I CB 2.129 40.110 38.000 -0.032 0.000 1.250 71 I HN 0.747 nan 8.210 nan 0.000 0.446 72 T N 0.480 114.993 114.554 -0.068 0.000 2.943 72 T HA 0.892 5.242 4.350 0.000 0.000 0.284 72 T C -0.313 174.294 174.700 -0.155 0.000 1.015 72 T CA -0.574 61.431 62.100 -0.157 0.000 1.042 72 T CB 1.722 70.486 68.868 -0.173 0.000 1.055 72 T HN 1.314 nan 8.240 nan 0.000 0.500 73 A N 0.378 123.061 122.820 -0.227 0.000 2.491 73 A HA 0.883 5.203 4.320 0.000 0.000 0.293 73 A C 0.061 177.374 177.584 -0.453 0.000 1.047 73 A CA -0.089 51.729 52.037 -0.365 0.000 0.735 73 A CB 1.019 19.949 19.000 -0.117 0.000 1.281 73 A HN 1.832 nan 8.150 nan 0.000 0.398 74 G N -0.214 108.082 108.800 -0.839 0.000 2.512 74 G HA2 0.583 4.543 3.960 0.000 0.000 0.181 74 G HA3 0.583 4.543 3.960 0.000 0.000 0.181 74 G C -2.206 172.405 174.900 -0.482 0.000 1.173 74 G CA 0.196 45.009 45.100 -0.479 0.000 0.988 74 G HN 1.914 nan 8.290 nan 0.000 0.485 75 L N -0.030 121.157 121.223 -0.059 0.000 2.470 75 L HA 0.794 5.134 4.340 0.000 0.000 0.268 75 L C -0.861 176.169 176.870 0.267 0.000 0.964 75 L CA -0.564 54.351 54.840 0.125 0.000 0.839 75 L CB 1.727 43.835 42.059 0.081 0.000 1.276 75 L HN 0.741 nan 8.230 nan 0.000 0.403 76 C N 4.248 123.688 119.300 0.233 0.000 2.295 76 C HA 0.702 5.162 4.460 0.000 0.000 0.331 76 C C -0.028 175.099 174.990 0.228 0.000 1.280 76 C CA -0.755 58.336 59.018 0.122 0.000 1.746 76 C CB 0.991 28.538 27.740 -0.321 0.000 2.328 76 C HN 0.555 nan 8.230 nan 0.000 0.521 77 V N 5.644 125.721 119.914 0.272 0.000 2.370 77 V HA 0.241 4.361 4.120 0.000 0.000 0.279 77 V C 0.233 176.466 176.094 0.230 0.000 1.029 77 V CA -0.358 62.073 62.300 0.219 0.000 0.870 77 V CB 1.335 33.247 31.823 0.149 0.000 0.984 77 V HN 0.697 nan 8.190 nan 0.000 0.451 78 V N 6.551 126.543 119.914 0.131 0.000 2.585 78 V HA 0.108 4.228 4.120 0.000 0.000 0.296 78 V C 1.017 177.064 176.094 -0.079 0.000 1.035 78 V CA 0.308 62.523 62.300 -0.142 0.000 1.084 78 V CB 1.077 32.795 31.823 -0.174 0.000 0.953 78 V HN 0.678 nan 8.190 nan 0.000 0.483 79 I N 2.645 123.134 120.570 -0.134 0.000 3.039 79 I HA 0.236 4.406 4.170 0.000 0.000 0.270 79 I C 0.892 176.975 176.117 -0.057 0.000 1.150 79 I CA 0.894 62.160 61.300 -0.056 0.000 1.448 79 I CB -0.123 37.860 38.000 -0.028 0.000 1.197 79 I HN 0.887 nan 8.210 nan 0.000 0.450 80 E N -0.079 120.063 120.200 -0.096 0.000 2.388 80 E HA 0.177 4.527 4.350 0.000 0.000 0.280 80 E C -1.205 175.374 176.600 -0.035 0.000 1.019 80 E CA -0.673 55.703 56.400 -0.040 0.000 0.806 80 E CB 1.545 31.229 29.700 -0.027 0.000 1.246 80 E HN 0.046 nan 8.360 nan 0.000 0.443 81 H N 0.609 119.642 119.070 -0.062 0.000 2.652 81 H HA 0.395 4.951 4.556 0.000 0.000 0.349 81 H C -0.791 174.498 175.328 -0.064 0.000 1.099 81 H CA 0.002 56.021 56.048 -0.048 0.000 1.417 81 H CB 1.246 31.005 29.762 -0.004 0.000 1.457 81 H HN 0.270 nan 8.280 nan 0.000 0.568 82 V N 9.116 128.632 119.914 -0.664 0.000 2.266 82 V HA 0.156 4.276 4.120 0.000 0.000 0.266 82 V C -1.682 174.004 176.094 -0.680 0.000 1.036 82 V CA -1.054 60.932 62.300 -0.523 0.000 0.828 82 V CB 1.093 32.654 31.823 -0.437 0.000 1.081 82 V HN 0.841 nan 8.190 nan 0.000 0.449 83 P HA -0.177 nan 4.420 nan 0.000 0.217 83 P C 1.398 178.562 177.300 -0.226 0.000 1.150 83 P CA 1.253 64.171 63.100 -0.304 0.000 0.832 83 P CB 0.395 32.072 31.700 -0.039 0.000 0.787 84 E N 0.659 120.721 120.200 -0.229 0.000 2.333 84 E HA -0.166 4.184 4.350 0.000 0.000 0.198 84 E C 1.164 177.613 176.600 -0.252 0.000 1.007 84 E CA 1.089 57.373 56.400 -0.193 0.000 0.845 84 E CB -0.468 29.134 29.700 -0.163 0.000 0.766 84 E HN 0.207 nan 8.360 nan 0.000 0.507 85 K N 0.766 120.923 120.400 -0.405 0.000 2.374 85 K HA 0.144 4.465 4.320 0.000 0.000 0.202 85 K C -0.127 176.257 176.600 -0.360 0.000 1.040 85 K CA -0.143 55.837 56.287 -0.510 0.000 1.085 85 K CB 0.596 32.382 32.500 -1.190 0.000 0.873 85 K HN 0.075 nan 8.250 nan 0.000 0.539 86 K N 0.719 120.957 120.400 -0.270 0.000 3.148 86 K HA -0.204 4.116 4.320 0.000 0.000 0.267 86 K C 0.375 176.906 176.600 -0.115 0.000 0.996 86 K CA 0.596 56.804 56.287 -0.131 0.000 0.737 86 K CB -1.433 31.036 32.500 -0.052 0.000 1.308 86 K HN 0.485 nan 8.250 nan 0.000 0.470 87 G N -0.250 108.419 108.800 -0.219 0.000 2.634 87 G HA2 0.537 4.497 3.960 0.000 0.000 0.309 87 G HA3 0.537 4.497 3.960 0.000 0.000 0.309 87 G C -1.649 173.197 174.900 -0.089 0.000 1.299 87 G CA -0.819 44.243 45.100 -0.064 0.000 0.798 87 G HN 0.018 nan 8.290 nan 0.000 0.490 88 E N -0.201 119.984 120.200 -0.026 0.000 2.312 88 E HA 0.490 4.840 4.350 0.000 0.000 0.267 88 E C -0.861 175.588 176.600 -0.252 0.000 0.894 88 E CA -0.941 55.342 56.400 -0.195 0.000 0.773 88 E CB 2.880 32.285 29.700 -0.491 0.000 1.241 88 E HN 0.573 nan 8.360 nan 0.000 0.432 89 R N 1.803 122.124 120.500 -0.298 0.000 2.338 89 R HA 0.485 4.825 4.340 0.000 0.000 0.317 89 R C -1.149 174.907 176.300 -0.407 0.000 0.968 89 R CA -0.312 55.641 56.100 -0.245 0.000 0.849 89 R CB 0.445 30.694 30.300 -0.085 0.000 1.128 89 R HN 0.301 nan 8.270 nan 0.000 0.448 90 F N 1.485 121.359 119.950 -0.127 0.000 2.507 90 F HA 0.322 4.849 4.527 0.000 0.000 0.327 90 F C 0.118 175.943 175.800 0.042 0.000 1.068 90 F CA -0.853 57.122 58.000 -0.042 0.000 0.965 90 F CB 1.830 40.834 39.000 0.006 0.000 1.192 90 F HN 0.452 nan 8.300 nan 0.000 0.476 91 E N 1.479 121.844 120.200 0.275 0.000 2.145 91 E HA 0.677 5.027 4.350 0.000 0.000 0.270 91 E C -1.438 175.318 176.600 0.260 0.000 0.906 91 E CA -0.528 56.005 56.400 0.223 0.000 0.761 91 E CB 1.312 31.104 29.700 0.153 0.000 1.116 91 E HN 0.676 nan 8.360 nan 0.000 0.408 92 A N 3.550 126.544 122.820 0.289 0.000 2.342 92 A HA 0.708 5.028 4.320 0.000 0.000 0.323 92 A C -0.740 177.075 177.584 0.386 0.000 1.125 92 A CA -0.678 51.568 52.037 0.349 0.000 0.785 92 A CB 1.484 20.726 19.000 0.402 0.000 1.221 92 A HN 0.573 nan 8.150 nan 0.000 0.463 93 T N 2.921 117.707 114.554 0.388 0.000 2.892 93 T HA 0.625 4.975 4.350 0.000 0.000 0.311 93 T C -1.027 173.893 174.700 0.367 0.000 1.033 93 T CA -0.080 62.198 62.100 0.296 0.000 0.991 93 T CB -0.152 68.823 68.868 0.179 0.000 0.981 93 T HN 0.750 nan 8.240 nan 0.000 0.457 94 Y N -0.466 119.876 120.300 0.071 0.000 2.750 94 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 94 Y C -0.949 174.937 175.900 -0.023 0.000 1.252 94 Y CA -1.318 56.759 58.100 -0.039 0.000 1.064 94 Y CB 0.848 39.248 38.460 -0.099 0.000 1.321 94 Y HN 0.352 nan 8.280 nan 0.000 0.451 95 S N 0.507 116.192 115.700 -0.025 0.000 2.599 95 S HA 0.696 5.166 4.470 0.000 0.000 0.294 95 S C -1.661 172.739 174.600 -0.333 0.000 1.094 95 S CA -0.773 57.340 58.200 -0.145 0.000 0.931 95 S CB 1.351 64.388 63.200 -0.272 0.000 1.093 95 S HN 0.490 nan 8.310 nan 0.000 0.488 96 F N 1.612 121.342 119.950 -0.368 0.000 2.426 96 F HA 0.485 5.012 4.527 0.000 0.000 0.348 96 F C -0.767 174.739 175.800 -0.491 0.000 1.124 96 F CA -0.664 57.134 58.000 -0.337 0.000 1.008 96 F CB 0.954 39.806 39.000 -0.246 0.000 1.139 96 F HN 0.460 nan 8.300 nan 0.000 0.452 97 Y N 2.845 123.109 120.300 -0.059 0.000 2.341 97 Y HA 0.407 4.958 4.550 0.000 0.000 0.337 97 Y C -0.439 175.401 175.900 -0.100 0.000 1.014 97 Y CA -0.856 57.269 58.100 0.043 0.000 1.111 97 Y CB 1.039 39.495 38.460 -0.006 0.000 1.194 97 Y HN 0.482 nan 8.280 nan 0.000 0.462 98 F N 2.117 122.245 119.950 0.297 0.000 2.831 98 F HA 0.413 4.940 4.527 0.000 0.000 0.355 98 F C 1.149 177.143 175.800 0.324 0.000 1.341 98 F CA -0.250 57.947 58.000 0.328 0.000 1.201 98 F CB 0.260 39.518 39.000 0.430 0.000 1.058 98 F HN 0.840 nan 8.300 nan 0.000 0.514 99 G N 0.825 109.826 108.800 0.335 0.000 2.611 99 G HA2 -0.393 3.567 3.960 0.000 0.000 0.301 99 G HA3 -0.393 3.567 3.960 0.000 0.000 0.301 99 G C 0.828 175.814 174.900 0.144 0.000 1.233 99 G CA 0.709 45.915 45.100 0.178 0.000 0.993 99 G HN 0.320 nan 8.290 nan 0.000 0.553 100 D N -0.181 120.212 120.400 -0.013 0.000 2.348 100 D HA 0.056 4.696 4.640 0.000 0.000 0.216 100 D C 2.061 178.352 176.300 -0.015 0.000 0.970 100 D CA 0.960 54.927 54.000 -0.055 0.000 0.889 100 D CB -0.159 40.548 40.800 -0.155 0.000 0.912 100 D HN 0.444 nan 8.370 nan 0.000 0.524 101 Y N 0.556 120.936 120.300 0.132 0.000 2.352 101 Y HA 0.126 4.676 4.550 0.000 0.000 0.292 101 Y C 1.990 177.951 175.900 0.102 0.000 1.136 101 Y CA 0.860 58.994 58.100 0.056 0.000 1.227 101 Y CB -0.211 38.280 38.460 0.052 0.000 0.991 101 Y HN 0.026 nan 8.280 nan 0.000 0.545 102 G N -0.950 108.108 108.800 0.430 0.000 2.337 102 G HA2 0.002 3.962 3.960 0.000 0.000 0.197 102 G HA3 0.002 3.962 3.960 0.000 0.000 0.197 102 G C -1.097 174.151 174.900 0.579 0.000 1.238 102 G CA -0.450 44.915 45.100 0.442 0.000 1.119 102 G HN 0.561 nan 8.290 nan 0.000 0.514 103 H N -1.020 118.235 119.070 0.308 0.000 3.008 103 H HA 0.786 5.342 4.556 0.000 0.000 0.354 103 H C -1.673 173.506 175.328 -0.249 0.000 1.252 103 H CA -0.971 55.057 56.048 -0.033 0.000 1.117 103 H CB 1.479 30.994 29.762 -0.411 0.000 1.857 103 H HN 0.723 nan 8.280 nan 0.000 0.547 104 L N 1.447 122.408 121.223 -0.437 0.000 2.365 104 L HA 0.447 4.787 4.340 0.000 0.000 0.273 104 L C -0.235 176.600 176.870 -0.057 0.000 1.000 104 L CA -0.694 53.862 54.840 -0.473 0.000 0.819 104 L CB 2.212 43.805 42.059 -0.777 0.000 1.284 104 L HN 0.578 nan 8.230 nan 0.000 0.418 105 S N 1.491 117.175 115.700 -0.026 0.000 2.537 105 S HA 0.811 5.281 4.470 0.000 0.000 0.301 105 S C -0.671 173.954 174.600 0.042 0.000 1.092 105 S CA -0.651 57.596 58.200 0.078 0.000 1.048 105 S CB 2.289 65.570 63.200 0.134 0.000 1.053 105 S HN 0.438 nan 8.310 nan 0.000 0.501 106 V N 0.739 120.658 119.914 0.007 0.000 3.159 106 V HA 0.931 5.051 4.120 0.000 0.000 0.308 106 V C -1.572 174.537 176.094 0.026 0.000 1.190 106 V CA -0.857 61.438 62.300 -0.007 0.000 1.037 106 V CB 1.987 33.764 31.823 -0.076 0.000 1.060 106 V HN 0.733 nan 8.190 nan 0.000 0.437 107 Q N 0.669 120.511 119.800 0.070 0.000 2.284 107 Q HA 0.842 5.182 4.340 0.000 0.000 0.269 107 Q C -0.493 175.587 176.000 0.134 0.000 1.026 107 Q CA 0.656 56.530 55.803 0.119 0.000 0.831 107 Q CB 1.783 30.583 28.738 0.102 0.000 1.322 107 Q HN 2.128 nan 8.270 nan 0.000 0.419 108 G N 2.529 111.434 108.800 0.175 0.000 2.351 108 G HA2 0.283 4.243 3.960 0.000 0.000 0.279 108 G HA3 0.283 4.243 3.960 0.000 0.000 0.279 108 G C -3.128 171.896 174.900 0.206 0.000 1.297 108 G CA -0.425 44.776 45.100 0.168 0.000 0.886 108 G HN 0.538 nan 8.290 nan 0.000 0.493 109 P HA 0.426 nan 4.420 nan 0.000 0.290 109 P C -1.766 175.682 177.300 0.246 0.000 1.276 109 P CA -0.207 63.001 63.100 0.180 0.000 0.808 109 P CB 1.293 33.061 31.700 0.113 0.000 0.966 110 Y N 5.111 125.479 120.300 0.113 0.000 2.338 110 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 110 Y C -1.638 174.304 175.900 0.070 0.000 0.965 110 Y CA -1.503 56.642 58.100 0.074 0.000 1.208 110 Y CB 0.868 39.355 38.460 0.044 0.000 1.132 110 Y HN 0.137 nan 8.280 nan 0.000 0.469 111 L N 6.641 127.666 121.223 -0.330 0.000 2.305 111 L HA 0.269 4.609 4.340 0.000 0.000 0.284 111 L C 1.356 177.754 176.870 -0.787 0.000 1.013 111 L CA -0.188 54.262 54.840 -0.650 0.000 0.819 111 L CB 1.327 42.884 42.059 -0.836 0.000 1.227 111 L HN 0.859 nan 8.230 nan 0.000 0.417 112 T N -0.848 113.275 114.554 -0.718 0.000 3.051 112 T HA -0.151 4.199 4.350 0.000 0.000 0.269 112 T C 1.165 175.672 174.700 -0.321 0.000 1.127 112 T CA 1.050 62.826 62.100 -0.540 0.000 1.107 112 T CB -0.392 68.109 68.868 -0.610 0.000 0.898 112 T HN 0.606 nan 8.240 nan 0.000 0.517 113 Y N 0.971 121.136 120.300 -0.226 0.000 2.445 113 Y HA 0.536 5.086 4.550 0.000 0.000 0.247 113 Y C 0.285 176.136 175.900 -0.083 0.000 1.129 113 Y CA -1.126 56.883 58.100 -0.151 0.000 1.251 113 Y CB 0.125 38.492 38.460 -0.155 0.000 1.176 113 Y HN 0.531 nan 8.280 nan 0.000 0.522 114 E N -0.682 119.293 120.200 -0.376 0.000 2.407 114 E HA 0.237 4.587 4.350 0.000 0.000 0.279 114 E C -1.673 174.827 176.600 -0.166 0.000 1.012 114 E CA -1.013 55.284 56.400 -0.172 0.000 0.800 114 E CB 1.035 30.685 29.700 -0.083 0.000 1.276 114 E HN -0.090 nan 8.360 nan 0.000 0.452 115 D N 1.086 121.437 120.400 -0.082 0.000 2.382 115 D HA 0.303 4.943 4.640 0.000 0.000 0.240 115 D C -0.163 176.089 176.300 -0.080 0.000 1.146 115 D CA 0.415 54.361 54.000 -0.090 0.000 0.897 115 D CB 1.235 41.985 40.800 -0.083 0.000 1.197 115 D HN 0.535 nan 8.370 nan 0.000 0.432 116 S N -0.397 115.238 115.700 -0.108 0.000 2.685 116 S HA 0.724 5.194 4.470 0.000 0.000 0.282 116 S C -1.112 173.405 174.600 -0.138 0.000 1.159 116 S CA -0.962 57.224 58.200 -0.023 0.000 0.833 116 S CB 1.039 64.257 63.200 0.029 0.000 1.151 116 S HN 0.259 nan 8.310 nan 0.000 0.485 117 F N 0.308 120.267 119.950 0.014 0.000 2.495 117 F HA 0.711 5.238 4.527 0.000 0.000 0.327 117 F C -0.575 175.246 175.800 0.034 0.000 1.103 117 F CA -0.742 57.265 58.000 0.013 0.000 0.949 117 F CB 1.676 40.675 39.000 -0.002 0.000 1.142 117 F HN 0.413 nan 8.300 nan 0.000 0.457 118 L N 2.376 123.708 121.223 0.182 0.000 2.322 118 L HA 0.774 5.114 4.340 0.000 0.000 0.269 118 L C -0.138 176.808 176.870 0.126 0.000 1.012 118 L CA -0.842 54.083 54.840 0.142 0.000 0.815 118 L CB 1.634 43.762 42.059 0.116 0.000 1.295 118 L HN 0.656 nan 8.230 nan 0.000 0.438 119 A N 2.017 124.902 122.820 0.108 0.000 2.363 119 A HA 0.596 4.916 4.320 0.000 0.000 0.270 119 A C -0.186 177.447 177.584 0.082 0.000 1.121 119 A CA -0.288 51.808 52.037 0.097 0.000 0.800 119 A CB -0.241 18.812 19.000 0.087 0.000 1.052 119 A HN 0.618 nan 8.150 nan 0.000 0.493 120 I N 3.113 123.739 120.570 0.094 0.000 2.363 120 I HA 0.082 4.252 4.170 0.000 0.000 0.292 120 I C 1.594 177.760 176.117 0.082 0.000 1.075 120 I CA 0.109 61.459 61.300 0.084 0.000 1.333 120 I CB 1.132 39.189 38.000 0.094 0.000 1.415 120 I HN 0.901 nan 8.210 nan 0.000 0.502 121 T N 1.560 116.151 114.554 0.062 0.000 3.067 121 T HA 0.376 4.726 4.350 0.000 0.000 0.257 121 T C 0.790 175.521 174.700 0.052 0.000 1.105 121 T CA 0.297 62.434 62.100 0.061 0.000 1.104 121 T CB 0.356 69.261 68.868 0.061 0.000 0.925 121 T HN 0.816 nan 8.240 nan 0.000 0.498 122 G N -1.258 107.559 108.800 0.028 0.000 2.341 122 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 122 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 122 G C -0.771 174.072 174.900 -0.096 0.000 1.298 122 G CA -0.378 44.724 45.100 0.003 0.000 0.868 122 G HN 0.717 nan 8.290 nan 0.000 0.540 123 G N -1.697 107.023 108.800 -0.133 0.000 2.721 123 G HA2 1.078 5.038 3.960 0.000 0.000 0.296 123 G HA3 1.078 5.038 3.960 0.000 0.000 0.296 123 G C -0.762 173.984 174.900 -0.258 0.000 1.383 123 G CA 0.443 45.357 45.100 -0.310 0.000 0.788 123 G HN 2.117 nan 8.290 nan 0.000 0.500 124 A N -2.063 120.593 122.820 -0.274 0.000 2.569 124 A HA 1.042 5.362 4.320 0.000 0.000 0.290 124 A C 0.707 178.331 177.584 0.067 0.000 1.136 124 A CA 0.534 52.552 52.037 -0.032 0.000 0.710 124 A CB 1.055 20.116 19.000 0.101 0.000 1.303 124 A HN 2.737 nan 8.150 nan 0.000 0.413 125 G N -0.086 108.749 108.800 0.058 0.000 2.531 125 G HA2 -0.206 3.754 3.960 0.000 0.000 0.274 125 G HA3 -0.206 3.754 3.960 0.000 0.000 0.274 125 G C 1.152 176.002 174.900 -0.083 0.000 1.159 125 G CA 1.247 46.364 45.100 0.028 0.000 0.969 125 G HN 2.228 nan 8.290 nan 0.000 0.554 126 I N -1.933 118.504 120.570 -0.221 0.000 2.700 126 I HA 0.205 4.375 4.170 0.000 0.000 0.261 126 I C 2.091 177.868 176.117 -0.567 0.000 1.219 126 I CA 1.886 62.927 61.300 -0.433 0.000 1.463 126 I CB -0.332 37.303 38.000 -0.609 0.000 1.092 126 I HN 0.211 nan 8.210 nan 0.000 0.452 127 F N 1.581 121.421 119.950 -0.183 0.000 2.732 127 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 127 F C 1.290 176.982 175.800 -0.179 0.000 1.110 127 F CA -0.426 57.431 58.000 -0.238 0.000 1.355 127 F CB -0.517 38.277 39.000 -0.344 0.000 1.081 127 F HN 0.072 nan 8.300 nan 0.000 0.565 128 E N 1.087 121.278 120.200 -0.015 0.000 2.465 128 E HA 0.133 4.483 4.350 0.000 0.000 0.260 128 E C 1.333 177.936 176.600 0.006 0.000 0.980 128 E CA 1.094 57.489 56.400 -0.008 0.000 0.927 128 E CB 0.638 30.331 29.700 -0.011 0.000 0.934 128 E HN 0.560 nan 8.360 nan 0.000 0.459 129 G N 2.854 111.672 108.800 0.028 0.000 2.176 129 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 129 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 129 G C 0.417 175.398 174.900 0.134 0.000 0.979 129 G CA 0.362 45.505 45.100 0.071 0.000 0.641 129 G HN 0.904 nan 8.290 nan 0.000 0.530 130 A N -0.051 122.816 122.820 0.078 0.000 2.511 130 A HA 0.645 4.965 4.320 0.000 0.000 0.242 130 A C 0.026 177.710 177.584 0.168 0.000 1.069 130 A CA 1.044 53.117 52.037 0.059 0.000 0.763 130 A CB -0.013 18.983 19.000 -0.007 0.000 1.001 130 A HN 1.934 nan 8.150 nan 0.000 0.498 131 Y N -0.780 119.520 120.300 -0.000 0.000 2.689 131 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 131 Y C 0.303 176.225 175.900 0.037 0.000 1.190 131 Y CA -0.538 57.570 58.100 0.013 0.000 1.063 131 Y CB 0.583 39.049 38.460 0.010 0.000 1.294 131 Y HN 1.831 nan 8.280 nan 0.000 0.466 132 G N 0.808 109.710 108.800 0.169 0.000 2.250 132 G HA2 0.365 4.325 3.960 0.000 0.000 0.252 132 G HA3 0.365 4.325 3.960 0.000 0.000 0.252 132 G C -1.986 172.992 174.900 0.130 0.000 1.325 132 G CA -0.360 44.790 45.100 0.084 0.000 1.091 132 G HN 1.264 nan 8.290 nan 0.000 0.476 133 Q N -1.789 118.106 119.800 0.159 0.000 2.501 133 Q HA 0.797 5.137 4.340 0.000 0.000 0.288 133 Q C -1.692 174.454 176.000 0.243 0.000 1.051 133 Q CA -1.127 54.794 55.803 0.197 0.000 0.788 133 Q CB 2.786 31.641 28.738 0.196 0.000 1.469 133 Q HN 1.697 nan 8.270 nan 0.000 0.416 134 V N 0.451 120.446 119.914 0.134 0.000 2.760 134 V HA 0.520 4.640 4.120 0.000 0.000 0.309 134 V C -1.427 174.512 176.094 -0.258 0.000 1.077 134 V CA -0.658 61.520 62.300 -0.204 0.000 0.910 134 V CB 2.058 33.336 31.823 -0.909 0.000 1.008 134 V HN 0.820 nan 8.190 nan 0.000 0.424 135 K N 5.527 125.646 120.400 -0.470 0.000 2.201 135 K HA 0.561 4.881 4.320 0.000 0.000 0.278 135 K C -1.086 175.188 176.600 -0.543 0.000 1.027 135 K CA -0.543 55.226 56.287 -0.864 0.000 0.909 135 K CB 1.358 33.355 32.500 -0.838 0.000 1.062 135 K HN 0.760 nan 8.250 nan 0.000 0.465 136 L N 4.620 125.556 121.223 -0.478 0.000 2.305 136 L HA 0.321 4.661 4.340 0.000 0.000 0.284 136 L C -1.226 175.416 176.870 -0.380 0.000 1.013 136 L CA -0.342 54.197 54.840 -0.502 0.000 0.819 136 L CB 1.209 43.132 42.059 -0.227 0.000 1.227 136 L HN 0.714 nan 8.230 nan 0.000 0.417 137 Q N 5.071 124.637 119.800 -0.390 0.000 2.327 137 Q HA 0.280 4.621 4.340 0.000 0.000 0.270 137 Q C -1.256 174.678 176.000 -0.111 0.000 1.022 137 Q CA -0.446 55.259 55.803 -0.163 0.000 0.773 137 Q CB 2.635 31.353 28.738 -0.034 0.000 1.251 137 Q HN 0.578 nan 8.270 nan 0.000 0.457 138 Q N 3.298 123.080 119.800 -0.030 0.000 2.267 138 Q HA 0.230 4.570 4.340 0.000 0.000 0.255 138 Q C -0.197 175.844 176.000 0.067 0.000 0.923 138 Q CA 0.040 55.869 55.803 0.043 0.000 0.925 138 Q CB 0.770 29.590 28.738 0.138 0.000 1.195 138 Q HN 0.780 nan 8.270 nan 0.000 0.417 139 L N 2.900 124.177 121.223 0.090 0.000 2.467 139 L HA 0.295 4.635 4.340 0.000 0.000 0.213 139 L C -0.209 176.718 176.870 0.095 0.000 1.053 139 L CA 0.062 54.956 54.840 0.090 0.000 0.847 139 L CB 0.852 42.978 42.059 0.112 0.000 1.075 139 L HN 0.341 nan 8.230 nan 0.000 0.479 140 V N -0.586 119.396 119.914 0.112 0.000 2.623 140 V HA 0.253 4.373 4.120 0.000 0.000 0.304 140 V C -1.276 174.921 176.094 0.172 0.000 1.054 140 V CA -0.736 61.636 62.300 0.121 0.000 0.882 140 V CB 2.027 33.896 31.823 0.077 0.000 1.002 140 V HN 0.015 nan 8.190 nan 0.000 0.424 141 Y N 8.669 129.013 120.300 0.073 0.000 2.393 141 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 141 Y C -1.648 174.303 175.900 0.086 0.000 1.029 141 Y CA -1.993 56.164 58.100 0.095 0.000 1.239 141 Y CB 1.541 40.068 38.460 0.111 0.000 1.170 141 Y HN 0.520 nan 8.280 nan 0.000 0.515 142 P HA 0.146 nan 4.420 nan 0.000 0.274 142 P C 0.474 177.734 177.300 -0.067 0.000 1.673 142 P CA 0.101 63.115 63.100 -0.143 0.000 1.193 142 P CB 0.140 31.645 31.700 -0.325 0.000 1.571 143 T N -3.243 111.294 114.554 -0.029 0.000 3.067 143 T HA 0.181 4.531 4.350 0.000 0.000 0.257 143 T C 0.658 175.388 174.700 0.050 0.000 1.105 143 T CA 0.367 62.466 62.100 -0.002 0.000 1.104 143 T CB -0.038 68.829 68.868 -0.003 0.000 0.925 143 T HN 0.025 nan 8.240 nan 0.000 0.498 144 K N 0.832 121.277 120.400 0.076 0.000 2.541 144 K HA 0.632 4.952 4.320 0.000 0.000 0.250 144 K C -1.867 174.816 176.600 0.138 0.000 0.950 144 K CA -0.669 55.696 56.287 0.130 0.000 0.805 144 K CB 2.173 34.745 32.500 0.121 0.000 1.166 144 K HN 0.025 nan 8.250 nan 0.000 0.430 145 L N 2.429 123.755 121.223 0.173 0.000 2.371 145 L HA 0.595 4.935 4.340 0.000 0.000 0.262 145 L C -1.125 175.816 176.870 0.118 0.000 1.006 145 L CA -0.762 54.109 54.840 0.052 0.000 0.818 145 L CB 1.376 43.358 42.059 -0.127 0.000 1.354 145 L HN 0.502 nan 8.230 nan 0.000 0.415 146 F N 1.434 121.204 119.950 -0.301 0.000 2.529 146 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 146 F C -1.404 174.103 175.800 -0.489 0.000 1.118 146 F CA -0.684 57.072 58.000 -0.408 0.000 0.915 146 F CB 1.139 39.875 39.000 -0.440 0.000 1.161 146 F HN 0.274 nan 8.300 nan 0.000 0.445 147 Y N 2.432 122.200 120.300 -0.886 0.000 2.468 147 Y HA 0.591 5.141 4.550 0.000 0.000 0.342 147 Y C -0.117 175.185 175.900 -0.996 0.000 1.021 147 Y CA -0.895 56.733 58.100 -0.787 0.000 1.079 147 Y CB 2.499 40.610 38.460 -0.581 0.000 1.226 147 Y HN 0.471 nan 8.280 nan 0.000 0.460 148 T N 3.753 117.931 114.554 -0.625 0.000 2.963 148 T HA 0.386 4.736 4.350 0.000 0.000 0.328 148 T C -0.961 173.405 174.700 -0.556 0.000 1.048 148 T CA -0.680 61.091 62.100 -0.548 0.000 1.033 148 T CB -0.321 68.289 68.868 -0.429 0.000 1.010 148 T HN 0.237 nan 8.240 nan 0.000 0.469 149 F N 2.301 121.977 119.950 -0.456 0.000 2.456 149 F HA 0.337 4.864 4.527 0.000 0.000 0.358 149 F C 0.224 175.735 175.800 -0.481 0.000 1.095 149 F CA -0.627 57.150 58.000 -0.372 0.000 1.216 149 F CB 0.519 39.295 39.000 -0.373 0.000 1.125 149 F HN 0.519 nan 8.300 nan 0.000 0.549 150 Y N 4.525 124.870 120.300 0.076 0.000 2.700 150 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 150 Y C -0.297 175.586 175.900 -0.028 0.000 1.036 150 Y CA -0.492 57.623 58.100 0.026 0.000 1.287 150 Y CB 0.243 38.723 38.460 0.035 0.000 1.132 150 Y HN 0.328 nan 8.280 nan 0.000 0.510 151 L N 4.698 125.922 121.223 0.002 0.000 2.275 151 L HA 0.452 4.792 4.340 0.000 0.000 0.288 151 L C -0.142 176.614 176.870 -0.190 0.000 1.046 151 L CA -0.402 54.382 54.840 -0.094 0.000 0.805 151 L CB 0.950 42.946 42.059 -0.104 0.000 1.193 151 L HN 0.468 nan 8.230 nan 0.000 0.426 152 K N 1.215 121.372 120.400 -0.404 0.000 2.295 152 K HA 0.690 5.010 4.320 0.000 0.000 0.239 152 K C 0.620 176.914 176.600 -0.510 0.000 0.991 152 K CA -0.247 55.693 56.287 -0.577 0.000 0.845 152 K CB 1.948 33.806 32.500 -1.070 0.000 1.197 152 K HN 0.684 nan 8.250 nan 0.000 0.441 153 G N 0.230 108.906 108.800 -0.207 0.000 2.194 153 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 153 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 153 G C -0.293 174.614 174.900 0.011 0.000 0.987 153 G CA -0.372 44.767 45.100 0.064 0.000 0.635 153 G HN 0.285 nan 8.290 nan 0.000 0.520 154 L N 1.086 122.273 121.223 -0.059 0.000 2.456 154 L HA 0.644 4.984 4.340 0.000 0.000 0.272 154 L C 1.983 178.810 176.870 -0.073 0.000 1.189 154 L CA 1.088 55.878 54.840 -0.083 0.000 0.846 154 L CB 0.924 42.901 42.059 -0.136 0.000 1.111 154 L HN 0.421 nan 8.230 nan 0.000 0.475 155 A N 3.173 125.944 122.820 -0.081 0.000 1.969 155 A HA -0.002 4.318 4.320 0.000 0.000 0.218 155 A C 0.861 178.400 177.584 -0.075 0.000 1.169 155 A CA 1.151 53.149 52.037 -0.065 0.000 0.635 155 A CB -0.286 18.676 19.000 -0.063 0.000 0.810 155 A HN 0.778 nan 8.150 nan 0.000 0.445 156 N N -0.591 118.044 118.700 -0.108 0.000 2.647 156 N HA 0.236 4.976 4.740 0.000 0.000 0.266 156 N C -1.876 173.558 175.510 -0.128 0.000 1.373 156 N CA -0.694 52.293 53.050 -0.105 0.000 0.807 156 N CB 0.917 39.340 38.487 -0.106 0.000 1.513 156 N HN 0.012 nan 8.380 nan 0.000 0.505 157 D N 1.003 121.338 120.400 -0.108 0.000 2.423 157 D HA 0.144 4.784 4.640 0.000 0.000 0.238 157 D C 0.414 176.615 176.300 -0.165 0.000 1.142 157 D CA 0.228 54.159 54.000 -0.116 0.000 0.884 157 D CB 0.748 41.498 40.800 -0.084 0.000 1.199 157 D HN 0.248 nan 8.370 nan 0.000 0.438 158 L N 3.125 124.235 121.223 -0.188 0.000 2.483 158 L HA 0.107 4.448 4.340 0.000 0.000 0.276 158 L C -1.754 174.980 176.870 -0.227 0.000 1.213 158 L CA -1.331 53.351 54.840 -0.263 0.000 0.843 158 L CB -0.194 41.724 42.059 -0.234 0.000 1.107 158 L HN 0.203 nan 8.230 nan 0.000 0.487 159 P HA 0.028 nan 4.420 nan 0.000 0.268 159 P C 0.720 177.943 177.300 -0.129 0.000 1.205 159 P CA -0.126 62.849 63.100 -0.207 0.000 0.771 159 P CB 0.535 32.038 31.700 -0.329 0.000 0.858 160 L N 2.153 123.345 121.223 -0.052 0.000 2.127 160 L HA -0.208 4.132 4.340 0.000 0.000 0.211 160 L C 2.164 179.038 176.870 0.007 0.000 1.089 160 L CA 1.658 56.486 54.840 -0.020 0.000 0.757 160 L CB -0.823 41.237 42.059 0.000 0.000 0.899 160 L HN 0.533 nan 8.230 nan 0.000 0.434 161 E N 0.525 120.744 120.200 0.032 0.000 2.409 161 E HA -0.175 4.175 4.350 0.000 0.000 0.198 161 E C 1.856 178.504 176.600 0.080 0.000 1.024 161 E CA 0.842 57.288 56.400 0.077 0.000 0.861 161 E CB -0.140 29.640 29.700 0.133 0.000 0.788 161 E HN 0.562 nan 8.360 nan 0.000 0.521 162 L N 0.970 122.201 121.223 0.014 0.000 2.585 162 L HA 0.114 4.454 4.340 0.000 0.000 0.226 162 L C 1.681 178.571 176.870 0.032 0.000 1.113 162 L CA 0.893 55.751 54.840 0.030 0.000 0.876 162 L CB 0.281 42.292 42.059 -0.080 0.000 1.072 162 L HN 0.253 nan 8.230 nan 0.000 0.468 163 T N -3.425 111.136 114.554 0.012 0.000 3.174 163 T HA 0.241 4.591 4.350 0.000 0.000 0.269 163 T C 0.937 175.662 174.700 0.041 0.000 1.017 163 T CA -0.159 61.949 62.100 0.012 0.000 0.899 163 T CB 0.115 68.969 68.868 -0.023 0.000 1.077 163 T HN 0.118 nan 8.240 nan 0.000 0.552 164 G N 1.441 110.279 108.800 0.064 0.000 2.559 164 G HA2 0.350 4.310 3.960 0.000 0.000 0.235 164 G HA3 0.350 4.310 3.960 0.000 0.000 0.235 164 G C 0.039 174.992 174.900 0.088 0.000 1.266 164 G CA -0.434 44.709 45.100 0.073 0.000 0.847 164 G HN 0.352 nan 8.290 nan 0.000 0.583 165 T N 3.772 118.372 114.554 0.076 0.000 2.866 165 T HA 0.201 4.551 4.350 0.000 0.000 0.293 165 T C -1.890 172.881 174.700 0.118 0.000 1.005 165 T CA -0.150 62.000 62.100 0.083 0.000 1.162 165 T CB 0.667 69.571 68.868 0.060 0.000 0.968 165 T HN 0.299 nan 8.240 nan 0.000 0.530 166 P HA 0.150 nan 4.420 nan 0.000 0.269 166 P C -0.270 177.114 177.300 0.140 0.000 1.209 166 P CA -0.515 62.717 63.100 0.221 0.000 0.776 166 P CB 0.376 32.249 31.700 0.288 0.000 0.876 167 V N 5.591 125.607 119.914 0.170 0.000 2.673 167 V HA 0.025 4.145 4.120 0.000 0.000 0.303 167 V C -1.816 174.282 176.094 0.007 0.000 1.046 167 V CA -0.926 61.408 62.300 0.057 0.000 1.126 167 V CB -0.381 31.427 31.823 -0.026 0.000 0.934 167 V HN 0.588 nan 8.190 nan 0.000 0.487 168 P HA 0.112 nan 4.420 nan 0.000 0.260 168 P C -2.519 174.711 177.300 -0.118 0.000 1.185 168 P CA -0.598 62.449 63.100 -0.089 0.000 0.763 168 P CB -0.196 31.470 31.700 -0.056 0.000 0.776 169 P HA 0.137 nan 4.420 nan 0.000 0.271 169 P C -0.356 176.897 177.300 -0.079 0.000 1.220 169 P CA 0.334 63.318 63.100 -0.195 0.000 0.768 169 P CB 0.574 31.992 31.700 -0.470 0.000 0.848 170 S N 1.400 117.087 115.700 -0.022 0.000 2.611 170 S HA 0.301 4.771 4.470 0.000 0.000 0.268 170 S C 0.720 175.323 174.600 0.005 0.000 1.156 170 S CA -0.831 57.361 58.200 -0.014 0.000 0.817 170 S CB 1.199 64.380 63.200 -0.030 0.000 1.122 170 S HN 0.400 nan 8.310 nan 0.000 0.466 171 K N -0.252 120.154 120.400 0.009 0.000 2.442 171 K HA 0.009 4.329 4.320 0.000 0.000 0.198 171 K C -0.027 176.567 176.600 -0.009 0.000 1.042 171 K CA 1.452 57.748 56.287 0.016 0.000 0.958 171 K CB -0.390 32.124 32.500 0.024 0.000 0.766 171 K HN 0.489 nan 8.250 nan 0.000 0.474 172 D N 1.517 121.899 120.400 -0.030 0.000 2.349 172 D HA 0.083 4.723 4.640 0.000 0.000 0.214 172 D C 0.539 176.785 176.300 -0.090 0.000 1.063 172 D CA -0.134 53.836 54.000 -0.050 0.000 0.847 172 D CB -0.089 40.685 40.800 -0.044 0.000 0.933 172 D HN 0.397 nan 8.370 nan 0.000 0.513 173 I N -0.499 119.997 120.570 -0.123 0.000 2.813 173 I HA 0.168 4.338 4.170 0.000 0.000 0.287 173 I C 0.182 176.157 176.117 -0.236 0.000 1.196 173 I CA 0.162 61.324 61.300 -0.229 0.000 1.421 173 I CB 0.620 38.376 38.000 -0.406 0.000 1.365 173 I HN -0.297 nan 8.210 nan 0.000 0.591 174 E N 4.784 124.823 120.200 -0.270 0.000 2.331 174 E HA 0.457 4.807 4.350 0.000 0.000 0.275 174 E C -2.637 173.762 176.600 -0.335 0.000 0.895 174 E CA -1.672 54.572 56.400 -0.259 0.000 0.753 174 E CB 1.736 31.332 29.700 -0.173 0.000 1.216 174 E HN 0.503 nan 8.360 nan 0.000 0.434 175 P HA 0.130 nan 4.420 nan 0.000 0.272 175 P C -0.454 176.681 177.300 -0.275 0.000 1.230 175 P CA -0.315 62.467 63.100 -0.530 0.000 0.788 175 P CB 0.421 31.488 31.700 -1.054 0.000 0.949 176 A N 3.798 126.510 122.820 -0.180 0.000 2.561 176 A HA 0.122 4.442 4.320 0.000 0.000 0.234 176 A C -1.130 176.409 177.584 -0.076 0.000 1.055 176 A CA -0.553 51.429 52.037 -0.092 0.000 0.756 176 A CB -1.232 17.745 19.000 -0.040 0.000 0.986 176 A HN 0.410 nan 8.150 nan 0.000 0.505 177 P HA -0.177 nan 4.420 nan 0.000 0.216 177 P C 0.904 178.191 177.300 -0.020 0.000 1.153 177 P CA 1.668 64.745 63.100 -0.039 0.000 0.858 177 P CB 0.162 31.845 31.700 -0.030 0.000 0.789 178 E N -0.595 119.598 120.200 -0.012 0.000 2.153 178 E HA -0.120 4.230 4.350 0.000 0.000 0.194 178 E C 2.100 178.702 176.600 0.004 0.000 0.988 178 E CA 1.505 57.904 56.400 -0.001 0.000 0.811 178 E CB -1.062 28.641 29.700 0.005 0.000 0.746 178 E HN 0.194 nan 8.360 nan 0.000 0.466 179 A N 0.702 123.535 122.820 0.022 0.000 1.898 179 A HA -0.137 4.183 4.320 0.000 0.000 0.214 179 A C 2.063 179.724 177.584 0.128 0.000 1.183 179 A CA 1.502 53.590 52.037 0.086 0.000 0.622 179 A CB -0.336 18.768 19.000 0.174 0.000 0.824 179 A HN 0.128 nan 8.150 nan 0.000 0.444 180 K N -0.234 120.210 120.400 0.074 0.000 2.097 180 K HA -0.035 4.285 4.320 0.000 0.000 0.206 180 K C 1.726 178.349 176.600 0.038 0.000 1.049 180 K CA 1.215 57.548 56.287 0.078 0.000 0.933 180 K CB -0.236 32.263 32.500 -0.002 0.000 0.717 180 K HN 0.373 nan 8.250 nan 0.000 0.442 181 A N 0.394 123.220 122.820 0.011 0.000 2.251 181 A HA 0.169 4.489 4.320 0.000 0.000 0.209 181 A C 0.659 178.237 177.584 -0.011 0.000 1.187 181 A CA 0.224 52.262 52.037 0.002 0.000 0.823 181 A CB -0.263 18.737 19.000 0.000 0.000 0.846 181 A HN 0.453 nan 8.150 nan 0.000 0.486 182 L N -0.764 120.432 121.223 -0.044 0.000 3.717 182 L HA -0.211 4.129 4.340 0.000 0.000 0.411 182 L C -0.376 176.470 176.870 -0.040 0.000 1.233 182 L CA 0.085 54.862 54.840 -0.105 0.000 0.917 182 L CB -2.188 39.825 42.059 -0.076 0.000 1.902 182 L HN 0.522 nan 8.230 nan 0.000 0.894 183 E N 0.287 120.474 120.200 -0.022 0.000 2.366 183 E HA 0.108 4.458 4.350 0.000 0.000 0.266 183 E C -1.281 175.323 176.600 0.007 0.000 1.051 183 E CA -1.687 54.715 56.400 0.002 0.000 0.884 183 E CB 0.637 30.340 29.700 0.005 0.000 1.006 183 E HN -0.006 nan 8.360 nan 0.000 0.417 184 P HA -0.273 nan 4.420 nan 0.000 0.218 184 P C 1.290 178.610 177.300 0.034 0.000 1.152 184 P CA 1.664 64.787 63.100 0.037 0.000 0.857 184 P CB 0.101 31.823 31.700 0.037 0.000 0.787 185 S N -1.951 113.765 115.700 0.027 0.000 2.515 185 S HA 0.036 4.506 4.470 0.000 0.000 0.231 185 S C 1.864 176.484 174.600 0.033 0.000 0.987 185 S CA 0.973 59.191 58.200 0.031 0.000 0.936 185 S CB -1.187 62.029 63.200 0.025 0.000 0.766 185 S HN 0.222 nan 8.310 nan 0.000 0.528 186 G N 1.009 109.821 108.800 0.020 0.000 3.277 186 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 186 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 186 G C 0.077 174.976 174.900 -0.001 0.000 1.107 186 G CA 0.314 45.427 45.100 0.021 0.000 0.771 186 G HN 0.803 nan 8.290 nan 0.000 0.544 187 V N -1.232 118.676 119.914 -0.009 0.000 2.962 187 V HA 0.781 4.901 4.120 0.000 0.000 0.313 187 V C -0.030 176.113 176.094 0.082 0.000 1.099 187 V CA -1.711 60.564 62.300 -0.043 0.000 0.971 187 V CB 1.875 33.572 31.823 -0.210 0.000 1.028 187 V HN 0.279 nan 8.190 nan 0.000 0.430 188 I N 1.187 121.843 120.570 0.144 0.000 2.886 188 I HA 0.671 4.841 4.170 0.000 0.000 0.299 188 I C 0.742 176.958 176.117 0.164 0.000 1.044 188 I CA -0.152 61.252 61.300 0.173 0.000 1.310 188 I CB 1.576 39.724 38.000 0.247 0.000 1.441 188 I HN 0.932 nan 8.210 nan 0.000 0.578 189 S N 2.844 118.578 115.700 0.055 0.000 2.516 189 S HA 0.135 4.605 4.470 0.000 0.000 0.282 189 S C 0.373 174.970 174.600 -0.005 0.000 1.286 189 S CA -0.389 57.823 58.200 0.020 0.000 1.066 189 S CB 0.077 63.247 63.200 -0.049 0.000 0.884 189 S HN 0.874 nan 8.310 nan 0.000 0.491 190 N N 0.873 119.568 118.700 -0.009 0.000 2.740 190 N HA -0.188 4.552 4.740 0.000 0.000 0.248 190 N C -0.235 175.195 175.510 -0.135 0.000 1.062 190 N CA 1.136 54.112 53.050 -0.124 0.000 0.704 190 N CB -2.179 36.245 38.487 -0.104 0.000 0.968 190 N HN 0.963 nan 8.380 nan 0.000 0.547 191 Y N -1.041 119.256 120.300 -0.005 0.000 2.903 191 Y HA 0.147 4.696 4.550 -0.000 0.000 0.338 191 Y C 0.853 176.745 175.900 -0.012 0.000 1.265 191 Y CA -0.429 57.675 58.100 0.006 0.000 1.532 191 Y CB 0.096 38.553 38.460 -0.006 0.000 1.293 191 Y HN 0.045 nan 8.280 nan 0.000 0.609 192 T N 4.926 119.511 114.554 0.052 0.000 2.907 192 T HA 0.253 4.603 4.350 0.000 0.000 0.298 192 T C -0.230 174.454 174.700 -0.026 0.000 1.017 192 T CA -0.257 61.813 62.100 -0.049 0.000 1.118 192 T CB 0.555 69.433 68.868 0.017 0.000 0.948 192 T HN 0.833 nan 8.240 nan 0.000 0.531 193 N N 0.000 118.631 118.700 -0.115 0.000 1.763 193 N HA 0.000 4.740 4.740 0.000 0.000 0.220 193 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 193 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667