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 2uv0_1_E DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK XASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT XPLHGARGEL GALSLSVEAE NRAEANRFXE SVLPTLWXLK DATA SEQUENCE DYALQSGAGL AFE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.856 174.900 -0.073 0.000 0.946 6 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 7 F N 1.942 121.709 119.950 -0.305 0.000 2.379 7 F HA -0.495 4.032 4.527 0.001 0.000 0.267 7 F C 2.674 178.405 175.800 -0.116 0.000 1.168 7 F CA 3.297 61.152 58.000 -0.242 0.000 1.513 7 F CB -0.075 38.677 39.000 -0.413 0.000 0.811 7 F HN 0.532 nan 8.300 nan 0.000 0.507 8 L N -1.030 120.118 121.223 -0.126 0.000 2.079 8 L HA -0.170 4.170 4.340 0.000 0.000 0.210 8 L C 2.010 178.780 176.870 -0.166 0.000 1.081 8 L CA 2.205 56.924 54.840 -0.202 0.000 0.752 8 L CB -1.380 40.641 42.059 -0.063 0.000 0.896 8 L HN 0.319 nan 8.230 nan 0.000 0.433 9 E N 0.845 120.971 120.200 -0.123 0.000 2.049 9 E HA -0.229 4.121 4.350 0.000 0.000 0.198 9 E C 2.326 178.848 176.600 -0.129 0.000 1.007 9 E CA 2.033 58.367 56.400 -0.110 0.000 0.809 9 E CB -0.416 29.220 29.700 -0.107 0.000 0.749 9 E HN 0.583 nan 8.360 nan 0.000 0.450 10 L N 1.011 122.123 121.223 -0.186 0.000 2.012 10 L HA -0.219 4.122 4.340 0.000 0.000 0.210 10 L C 2.558 179.412 176.870 -0.025 0.000 1.073 10 L CA 1.111 55.847 54.840 -0.173 0.000 0.748 10 L CB -0.437 41.467 42.059 -0.259 0.000 0.891 10 L HN 0.071 nan 8.230 nan 0.000 0.431 11 E N 0.125 120.193 120.200 -0.219 0.000 2.072 11 E HA -0.144 4.206 4.350 0.000 0.000 0.191 11 E C 2.212 178.744 176.600 -0.114 0.000 0.985 11 E CA 0.918 57.179 56.400 -0.230 0.000 0.801 11 E CB -0.079 29.327 29.700 -0.490 0.000 0.750 11 E HN 0.370 nan 8.360 nan 0.000 0.452 12 R N 0.965 121.402 120.500 -0.104 0.000 2.299 12 R HA 0.080 4.420 4.340 0.000 0.000 0.197 12 R C 1.306 177.591 176.300 -0.026 0.000 0.971 12 R CA 0.039 56.104 56.100 -0.058 0.000 1.030 12 R CB -1.054 29.213 30.300 -0.055 0.000 0.932 12 R HN 0.079 nan 8.270 nan 0.000 0.477 13 S N 0.721 116.417 115.700 -0.006 0.000 2.600 13 S HA 0.314 4.784 4.470 0.000 0.000 0.265 13 S C 0.286 174.914 174.600 0.046 0.000 1.325 13 S CA -0.445 57.773 58.200 0.030 0.000 1.002 13 S CB 1.140 64.377 63.200 0.063 0.000 0.921 13 S HN 0.255 nan 8.310 nan 0.000 0.554 14 S N 0.016 115.745 115.700 0.048 0.000 2.647 14 S HA 0.767 5.237 4.470 0.000 0.000 0.300 14 S C 0.226 174.854 174.600 0.047 0.000 1.129 14 S CA -0.278 57.942 58.200 0.033 0.000 1.029 14 S CB 0.514 63.723 63.200 0.015 0.000 1.007 14 S HN 2.376 nan 8.310 nan 0.000 0.484 15 G N 2.363 111.184 108.800 0.036 0.000 2.730 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 15 G C 0.176 175.129 174.900 0.087 0.000 1.343 15 G CA -0.080 45.044 45.100 0.041 0.000 0.826 15 G HN 0.863 nan 8.290 nan 0.000 0.582 16 K N -0.355 120.095 120.400 0.083 0.000 2.097 16 K HA 0.024 4.344 4.320 0.000 0.000 0.205 16 K C 2.501 179.197 176.600 0.159 0.000 1.050 16 K CA 1.421 57.787 56.287 0.132 0.000 0.938 16 K CB -0.181 32.375 32.500 0.092 0.000 0.718 16 K HN 0.424 nan 8.250 nan 0.000 0.442 17 L N 1.796 123.079 121.223 0.100 0.000 2.017 17 L HA -0.175 4.165 4.340 0.000 0.000 0.208 17 L C 2.067 178.992 176.870 0.091 0.000 1.073 17 L CA 1.970 56.858 54.840 0.080 0.000 0.745 17 L CB -0.818 41.270 42.059 0.049 0.000 0.894 17 L HN 0.332 nan 8.230 nan 0.000 0.432 18 E N -1.257 119.001 120.200 0.095 0.000 2.047 18 E HA -0.295 4.055 4.350 0.000 0.000 0.191 18 E C 2.090 178.746 176.600 0.093 0.000 0.987 18 E CA 1.614 58.057 56.400 0.073 0.000 0.799 18 E CB -0.432 29.304 29.700 0.061 0.000 0.752 18 E HN 0.526 nan 8.360 nan 0.000 0.449 19 W N 1.414 122.696 121.300 -0.031 0.000 2.317 19 W HA -0.261 4.399 4.660 0.000 0.000 0.318 19 W C 2.529 179.017 176.519 -0.052 0.000 1.227 19 W CA 2.540 59.855 57.345 -0.049 0.000 1.269 19 W CB -0.403 29.031 29.460 -0.044 0.000 1.155 19 W HN 0.055 nan 8.180 nan 0.000 0.484 20 S N 0.532 116.413 115.700 0.302 0.000 2.370 20 S HA -0.259 4.212 4.470 0.000 0.000 0.226 20 S C 1.979 176.566 174.600 -0.021 0.000 1.033 20 S CA 1.549 59.833 58.200 0.139 0.000 1.011 20 S CB -1.344 61.948 63.200 0.153 0.000 0.852 20 S HN 0.428 nan 8.310 nan 0.000 0.457 21 A N 1.766 124.583 122.820 -0.006 0.000 1.883 21 A HA -0.052 4.268 4.320 0.000 0.000 0.217 21 A C 2.163 179.695 177.584 -0.087 0.000 1.186 21 A CA 1.426 53.445 52.037 -0.030 0.000 0.624 21 A CB -0.807 18.188 19.000 -0.008 0.000 0.822 21 A HN 0.487 nan 8.150 nan 0.000 0.444 22 I N -1.030 119.451 120.570 -0.148 0.000 2.226 22 I HA -0.227 3.943 4.170 0.000 0.000 0.245 22 I C 2.433 178.393 176.117 -0.262 0.000 1.100 22 I CA 1.204 62.383 61.300 -0.203 0.000 1.374 22 I CB -0.280 37.563 38.000 -0.263 0.000 1.057 22 I HN 0.370 nan 8.210 nan 0.000 0.413 23 L N 0.575 121.554 121.223 -0.408 0.000 2.046 23 L HA -0.236 4.105 4.340 0.000 0.000 0.208 23 L C 2.508 179.271 176.870 -0.177 0.000 1.077 23 L CA 1.866 56.465 54.840 -0.401 0.000 0.747 23 L CB -0.616 41.062 42.059 -0.636 0.000 0.896 23 L HN 0.219 nan 8.230 nan 0.000 0.432 24 Q N -0.418 119.314 119.800 -0.112 0.000 2.084 24 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 24 Q C 1.123 177.121 176.000 -0.003 0.000 0.978 24 Q CA 1.335 57.124 55.803 -0.024 0.000 0.844 24 Q CB -0.140 28.600 28.738 0.004 0.000 0.898 24 Q HN 0.444 nan 8.270 nan 0.000 0.426 28 S N 0.444 116.235 115.700 0.152 0.000 2.368 28 S HA -0.189 4.281 4.470 0.000 0.000 0.225 28 S C 1.512 176.173 174.600 0.101 0.000 1.030 28 S CA 2.120 60.392 58.200 0.121 0.000 0.999 28 S CB -0.434 62.809 63.200 0.071 0.000 0.844 28 S HN 0.505 nan 8.310 nan 0.000 0.459 29 D N 0.908 121.361 120.400 0.089 0.000 2.144 29 D HA -0.062 4.578 4.640 0.000 0.000 0.199 29 D C 1.779 178.148 176.300 0.115 0.000 0.984 29 D CA 0.644 54.689 54.000 0.075 0.000 0.834 29 D CB -0.442 40.390 40.800 0.053 0.000 0.955 29 D HN 0.331 nan 8.370 nan 0.000 0.465 30 L N -0.452 120.885 121.223 0.190 0.000 2.201 30 L HA 0.102 4.442 4.340 0.000 0.000 0.212 30 L C 1.493 178.557 176.870 0.323 0.000 1.105 30 L CA 1.776 56.782 54.840 0.278 0.000 0.775 30 L CB -0.103 42.193 42.059 0.395 0.000 0.913 30 L HN 0.238 nan 8.230 nan 0.000 0.440 31 G N -2.914 106.009 108.800 0.203 0.000 2.198 31 G HA2 -0.186 3.774 3.960 0.000 0.000 0.156 31 G HA3 -0.186 3.774 3.960 0.000 0.000 0.156 31 G C -0.030 174.666 174.900 -0.341 0.000 1.012 31 G CA -0.246 44.777 45.100 -0.129 0.000 0.692 31 G HN 0.145 nan 8.290 nan 0.000 0.492 32 F N 1.919 121.948 119.950 0.132 0.000 2.415 32 F HA 0.529 5.056 4.527 0.000 0.000 0.348 32 F C 1.628 177.470 175.800 0.068 0.000 1.119 32 F CA -0.042 58.027 58.000 0.115 0.000 1.069 32 F CB 1.987 41.086 39.000 0.165 0.000 1.124 32 F HN 0.090 nan 8.300 nan 0.000 0.472 33 S N 1.460 117.280 115.700 0.200 0.000 2.395 33 S HA 0.115 4.585 4.470 0.000 0.000 0.225 33 S C 0.486 175.195 174.600 0.181 0.000 1.027 33 S CA 0.459 58.742 58.200 0.139 0.000 0.965 33 S CB 0.015 63.261 63.200 0.077 0.000 0.812 33 S HN 0.382 nan 8.310 nan 0.000 0.482 34 K N 0.607 121.157 120.400 0.249 0.000 2.375 34 K HA 0.650 4.971 4.320 0.000 0.000 0.249 34 K C -1.128 175.689 176.600 0.362 0.000 0.942 34 K CA -0.608 55.866 56.287 0.312 0.000 0.806 34 K CB 2.350 35.059 32.500 0.348 0.000 1.227 34 K HN 0.384 nan 8.250 nan 0.000 0.430 35 I N 1.414 122.166 120.570 0.303 0.000 2.802 35 I HA 0.483 4.653 4.170 0.000 0.000 0.298 35 I C -1.866 174.172 176.117 -0.132 0.000 1.176 35 I CA -1.224 60.159 61.300 0.138 0.000 1.025 35 I CB 2.230 40.271 38.000 0.068 0.000 1.243 35 I HN 0.611 nan 8.210 nan 0.000 0.424 36 L N 6.866 127.919 121.223 -0.283 0.000 2.438 36 L HA 0.549 4.889 4.340 0.000 0.000 0.270 36 L C -2.035 174.806 176.870 -0.050 0.000 0.972 36 L CA -0.477 54.116 54.840 -0.411 0.000 0.831 36 L CB 1.742 43.198 42.059 -1.005 0.000 1.273 36 L HN 0.630 nan 8.230 nan 0.000 0.405 37 F N 4.586 124.495 119.950 -0.069 0.000 2.375 37 F HA 0.790 5.318 4.527 0.000 0.000 0.361 37 F C 0.171 176.004 175.800 0.055 0.000 1.117 37 F CA -0.378 57.663 58.000 0.068 0.000 1.037 37 F CB 1.362 40.515 39.000 0.255 0.000 1.192 37 F HN 0.446 nan 8.300 nan 0.000 0.452 38 G N 6.352 114.928 108.800 -0.373 0.000 2.513 38 G HA2 0.652 4.612 3.960 0.000 0.000 0.317 38 G HA3 0.652 4.612 3.960 0.000 0.000 0.317 38 G C -2.453 172.264 174.900 -0.305 0.000 1.277 38 G CA -0.686 44.285 45.100 -0.215 0.000 0.955 38 G HN 0.637 nan 8.290 nan 0.000 0.484 39 L N 1.227 122.434 121.223 -0.025 0.000 2.482 39 L HA 0.692 5.032 4.340 0.000 0.000 0.263 39 L C -1.159 175.889 176.870 0.296 0.000 0.957 39 L CA -0.551 54.326 54.840 0.062 0.000 0.836 39 L CB 2.113 44.210 42.059 0.064 0.000 1.324 39 L HN 0.495 nan 8.230 nan 0.000 0.406 40 L N 5.578 126.945 121.223 0.241 0.000 2.354 40 L HA 0.725 5.066 4.340 0.000 0.000 0.269 40 L C -2.232 174.607 176.870 -0.052 0.000 1.005 40 L CA -1.708 53.241 54.840 0.181 0.000 0.819 40 L CB 2.555 44.656 42.059 0.069 0.000 1.311 40 L HN 0.465 nan 8.230 nan 0.000 0.423 41 P HA 0.060 nan 4.420 nan 0.000 0.274 41 P C -1.061 176.053 177.300 -0.311 0.000 1.256 41 P CA -0.640 62.032 63.100 -0.713 0.000 0.795 41 P CB 0.693 31.877 31.700 -0.861 0.000 1.038 42 K N 0.693 120.938 120.400 -0.258 0.000 2.561 42 K HA -0.112 4.208 4.320 0.000 0.000 0.280 42 K C 0.037 176.566 176.600 -0.118 0.000 0.975 42 K CA 0.515 56.719 56.287 -0.138 0.000 1.024 42 K CB -0.581 31.852 32.500 -0.111 0.000 0.883 42 K HN 0.438 nan 8.250 nan 0.000 0.496 43 D N 1.246 121.599 120.400 -0.079 0.000 2.706 43 D HA -0.192 4.448 4.640 0.000 0.000 0.230 43 D C -0.776 175.466 176.300 -0.095 0.000 1.184 43 D CA 1.087 55.043 54.000 -0.072 0.000 0.628 43 D CB -0.693 40.071 40.800 -0.060 0.000 1.019 43 D HN 0.391 nan 8.370 nan 0.000 0.415 44 S N -0.078 115.554 115.700 -0.114 0.000 2.501 44 S HA 0.358 4.828 4.470 0.000 0.000 0.301 44 S C 0.319 174.805 174.600 -0.190 0.000 1.096 44 S CA -0.597 57.521 58.200 -0.136 0.000 1.063 44 S CB 2.092 65.214 63.200 -0.129 0.000 1.042 44 S HN 0.273 nan 8.310 nan 0.000 0.494 45 Q N 3.052 122.684 119.800 -0.279 0.000 2.115 45 Q HA 0.174 4.514 4.340 0.000 0.000 0.249 45 Q C -0.927 174.646 176.000 -0.710 0.000 0.830 45 Q CA -0.275 55.178 55.803 -0.584 0.000 1.104 45 Q CB 0.251 28.721 28.738 -0.445 0.000 1.207 45 Q HN 0.628 nan 8.270 nan 0.000 0.464 46 D N 0.698 120.873 120.400 -0.374 0.000 2.713 46 D HA 0.047 4.687 4.640 0.000 0.000 0.229 46 D C 0.296 176.535 176.300 -0.101 0.000 1.136 46 D CA -0.216 53.663 54.000 -0.201 0.000 1.010 46 D CB -0.472 40.273 40.800 -0.091 0.000 1.084 46 D HN 0.357 nan 8.370 nan 0.000 0.495 47 Y N 0.434 120.754 120.300 0.033 0.000 2.207 47 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 47 Y C 1.935 177.873 175.900 0.064 0.000 1.156 47 Y CA 0.644 58.776 58.100 0.055 0.000 1.182 47 Y CB 0.140 38.642 38.460 0.070 0.000 0.979 47 Y HN 0.211 nan 8.280 nan 0.000 0.521 48 E N -0.221 120.094 120.200 0.191 0.000 2.418 48 E HA -0.092 4.258 4.350 0.000 0.000 0.197 48 E C 0.572 177.219 176.600 0.079 0.000 1.026 48 E CA 0.662 57.135 56.400 0.121 0.000 0.862 48 E CB -0.142 29.601 29.700 0.070 0.000 0.799 48 E HN 0.456 nan 8.360 nan 0.000 0.518 49 N N 0.126 118.870 118.700 0.073 0.000 2.338 49 N HA 0.249 4.990 4.740 0.000 0.000 0.251 49 N C -0.555 175.012 175.510 0.095 0.000 1.199 49 N CA -0.162 52.926 53.050 0.063 0.000 0.879 49 N CB 0.929 39.442 38.487 0.043 0.000 1.159 49 N HN 0.017 nan 8.380 nan 0.000 0.514 50 A N 0.771 123.661 122.820 0.116 0.000 2.366 50 A HA 0.181 4.502 4.320 0.000 0.000 0.249 50 A C -0.251 177.429 177.584 0.159 0.000 1.084 50 A CA -0.261 51.871 52.037 0.160 0.000 0.794 50 A CB 0.096 19.192 19.000 0.160 0.000 1.034 50 A HN 0.340 nan 8.150 nan 0.000 0.491 51 F N 1.697 121.688 119.950 0.069 0.000 2.494 51 F HA 0.480 5.007 4.527 0.000 0.000 0.369 51 F C -0.327 175.479 175.800 0.011 0.000 1.098 51 F CA 0.061 58.062 58.000 0.002 0.000 1.154 51 F CB -0.089 38.842 39.000 -0.115 0.000 1.103 51 F HN 0.313 nan 8.300 nan 0.000 0.549 52 I N 7.013 127.329 120.570 -0.424 0.000 2.436 52 I HA 0.411 4.581 4.170 0.000 0.000 0.289 52 I C -1.042 174.846 176.117 -0.382 0.000 1.010 52 I CA -0.915 60.218 61.300 -0.278 0.000 1.098 52 I CB 1.900 39.806 38.000 -0.156 0.000 1.266 52 I HN 0.261 nan 8.210 nan 0.000 0.434 53 V N 4.810 124.642 119.914 -0.138 0.000 2.823 53 V HA 0.992 5.112 4.120 0.000 0.000 0.312 53 V C 0.304 176.420 176.094 0.037 0.000 1.072 53 V CA -0.031 62.257 62.300 -0.019 0.000 0.937 53 V CB 1.755 33.715 31.823 0.229 0.000 1.013 53 V HN 1.052 nan 8.190 nan 0.000 0.430 54 G N 3.681 112.498 108.800 0.027 0.000 2.293 54 G HA2 0.044 4.004 3.960 0.000 0.000 0.282 54 G HA3 0.044 4.004 3.960 0.000 0.000 0.282 54 G C -0.749 174.182 174.900 0.052 0.000 1.299 54 G CA -0.035 45.079 45.100 0.024 0.000 1.018 54 G HN 1.151 nan 8.290 nan 0.000 0.478 55 N N -1.101 117.663 118.700 0.105 0.000 2.305 55 N HA 0.190 4.930 4.740 0.000 0.000 0.248 55 N C -0.144 175.548 175.510 0.303 0.000 1.290 55 N CA -0.551 52.599 53.050 0.166 0.000 0.873 55 N CB -0.171 38.396 38.487 0.133 0.000 1.261 55 N HN 0.682 nan 8.380 nan 0.000 0.504 56 Y N 1.291 121.671 120.300 0.133 0.000 2.805 56 Y HA 0.029 4.579 4.550 0.000 0.000 0.337 56 Y C -1.423 174.576 175.900 0.165 0.000 1.252 56 Y CA -1.450 56.758 58.100 0.180 0.000 1.515 56 Y CB 0.283 38.896 38.460 0.255 0.000 1.305 56 Y HN 0.001 nan 8.280 nan 0.000 0.600 57 P HA -0.064 nan 4.420 nan 0.000 0.263 57 P C -0.101 177.347 177.300 0.248 0.000 1.195 57 P CA 0.409 63.634 63.100 0.207 0.000 0.762 57 P CB 0.892 32.680 31.700 0.147 0.000 0.799 58 A N 4.707 127.628 122.820 0.168 0.000 1.917 58 A HA -0.239 4.081 4.320 0.000 0.000 0.219 58 A C 2.144 179.813 177.584 0.142 0.000 1.182 58 A CA 2.282 54.400 52.037 0.135 0.000 0.633 58 A CB -1.483 17.570 19.000 0.087 0.000 0.819 58 A HN 0.550 nan 8.150 nan 0.000 0.448 59 A N -1.429 121.482 122.820 0.151 0.000 1.933 59 A HA -0.172 4.148 4.320 0.000 0.000 0.218 59 A C 2.096 179.823 177.584 0.239 0.000 1.175 59 A CA 1.319 53.445 52.037 0.150 0.000 0.628 59 A CB -0.844 18.227 19.000 0.119 0.000 0.814 59 A HN 0.889 nan 8.150 nan 0.000 0.444 60 W N 0.748 122.106 121.300 0.097 0.000 2.378 60 W HA -0.168 4.492 4.660 0.000 0.000 0.313 60 W C 2.207 178.857 176.519 0.218 0.000 1.197 60 W CA 1.453 58.886 57.345 0.146 0.000 1.304 60 W CB -0.264 29.234 29.460 0.065 0.000 1.148 60 W HN 0.236 nan 8.180 nan 0.000 0.494 61 R N 0.703 121.246 120.500 0.072 0.000 2.113 61 R HA -0.226 4.115 4.340 0.000 0.000 0.244 61 R C 1.931 178.200 176.300 -0.053 0.000 1.142 61 R CA 2.269 58.342 56.100 -0.045 0.000 0.953 61 R CB -1.025 29.316 30.300 0.068 0.000 0.860 61 R HN 0.444 nan 8.270 nan 0.000 0.438 62 E N -0.886 119.321 120.200 0.011 0.000 2.051 62 E HA -0.215 4.136 4.350 0.000 0.000 0.192 62 E C 2.011 178.604 176.600 -0.011 0.000 0.991 62 E CA 1.282 57.689 56.400 0.012 0.000 0.799 62 E CB -0.288 29.436 29.700 0.040 0.000 0.748 62 E HN 0.401 nan 8.360 nan 0.000 0.449 63 H N -0.028 118.965 119.070 -0.127 0.000 2.319 63 H HA -0.207 4.349 4.556 0.000 0.000 0.299 63 H C 1.853 176.937 175.328 -0.406 0.000 1.092 63 H CA 1.992 57.906 56.048 -0.223 0.000 1.302 63 H CB -0.535 29.139 29.762 -0.147 0.000 1.373 63 H HN 0.265 nan 8.280 nan 0.000 0.497 64 Y N 0.929 120.797 120.300 -0.720 0.000 2.114 64 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 64 Y C 2.047 177.681 175.900 -0.444 0.000 1.165 64 Y CA 2.101 59.781 58.100 -0.701 0.000 1.148 64 Y CB -0.121 37.947 38.460 -0.652 0.000 0.972 64 Y HN 0.308 nan 8.280 nan 0.000 0.504 65 D N -0.497 119.890 120.400 -0.022 0.000 2.103 65 D HA -0.113 4.527 4.640 0.000 0.000 0.199 65 D C 2.248 178.481 176.300 -0.112 0.000 0.978 65 D CA 1.185 55.190 54.000 0.007 0.000 0.829 65 D CB -0.317 40.501 40.800 0.028 0.000 0.981 65 D HN 0.325 nan 8.370 nan 0.000 0.464 66 R N 0.263 120.669 120.500 -0.157 0.000 2.148 66 R HA 0.052 4.392 4.340 0.000 0.000 0.227 66 R C 1.783 177.939 176.300 -0.240 0.000 1.103 66 R CA 0.925 56.938 56.100 -0.146 0.000 0.983 66 R CB 0.005 30.254 30.300 -0.084 0.000 0.874 66 R HN 0.047 nan 8.270 nan 0.000 0.451 67 A N -0.147 122.378 122.820 -0.492 0.000 2.251 67 A HA 0.183 4.504 4.320 0.000 0.000 0.209 67 A C 1.196 178.519 177.584 -0.436 0.000 1.187 67 A CA 0.669 52.331 52.037 -0.625 0.000 0.823 67 A CB 0.037 18.190 19.000 -1.412 0.000 0.846 67 A HN 0.404 nan 8.150 nan 0.000 0.486 68 G N -1.467 107.146 108.800 -0.312 0.000 2.273 68 G HA2 -0.319 3.642 3.960 0.000 0.000 0.280 68 G HA3 -0.319 3.642 3.960 0.000 0.000 0.280 68 G C 0.435 175.241 174.900 -0.157 0.000 1.047 68 G CA 0.529 45.538 45.100 -0.153 0.000 0.869 68 G HN 0.387 nan 8.290 nan 0.000 0.502 69 Y N -0.418 119.572 120.300 -0.517 0.000 2.497 69 Y HA 0.084 4.634 4.550 0.000 0.000 0.292 69 Y C 2.930 178.358 175.900 -0.788 0.000 1.137 69 Y CA 0.843 58.491 58.100 -0.753 0.000 1.285 69 Y CB -0.777 37.016 38.460 -1.111 0.000 0.991 69 Y HN 0.535 nan 8.280 nan 0.000 0.556 70 A N 0.283 122.871 122.820 -0.387 0.000 2.032 70 A HA -0.225 4.096 4.320 0.000 0.000 0.221 70 A C 2.271 179.670 177.584 -0.308 0.000 1.165 70 A CA 1.594 53.508 52.037 -0.204 0.000 0.645 70 A CB -0.474 18.486 19.000 -0.067 0.000 0.807 70 A HN 0.434 nan 8.150 nan 0.000 0.453 71 R N -1.292 119.110 120.500 -0.162 0.000 2.297 71 R HA 0.164 4.504 4.340 0.000 0.000 0.197 71 R C 1.164 177.377 176.300 -0.145 0.000 0.943 71 R CA 0.712 56.755 56.100 -0.095 0.000 1.038 71 R CB 0.127 30.436 30.300 0.014 0.000 0.957 71 R HN 0.417 nan 8.270 nan 0.000 0.484 72 V N -0.239 119.530 119.914 -0.241 0.000 3.013 72 V HA -0.030 4.090 4.120 0.000 0.000 0.238 72 V C 0.489 176.280 176.094 -0.504 0.000 1.161 72 V CA 0.050 62.167 62.300 -0.305 0.000 1.170 72 V CB 0.116 31.765 31.823 -0.289 0.000 0.917 72 V HN 0.140 nan 8.190 nan 0.000 0.478 73 D N 2.683 122.630 120.400 -0.756 0.000 2.570 73 D HA -0.028 4.613 4.640 0.000 0.000 0.243 73 D C -1.309 174.734 176.300 -0.428 0.000 1.171 73 D CA -1.259 52.217 54.000 -0.873 0.000 0.879 73 D CB 1.580 42.039 40.800 -0.568 0.000 1.143 73 D HN 0.183 nan 8.370 nan 0.000 0.511 74 P HA -0.147 nan 4.420 nan 0.000 0.222 74 P C 1.219 178.427 177.300 -0.154 0.000 1.147 74 P CA 1.137 64.083 63.100 -0.257 0.000 0.790 74 P CB -0.090 31.400 31.700 -0.349 0.000 0.780 75 T N -2.705 111.763 114.554 -0.143 0.000 2.821 75 T HA -0.065 4.285 4.350 0.000 0.000 0.267 75 T C 1.942 176.657 174.700 0.026 0.000 1.046 75 T CA 1.028 63.122 62.100 -0.009 0.000 1.139 75 T CB -1.428 67.478 68.868 0.064 0.000 0.871 75 T HN -0.111 nan 8.240 nan 0.000 0.454 76 V N 2.852 122.731 119.914 -0.059 0.000 2.307 76 V HA -0.166 3.955 4.120 0.000 0.000 0.245 76 V C 3.249 179.283 176.094 -0.099 0.000 1.045 76 V CA 2.083 64.310 62.300 -0.122 0.000 1.024 76 V CB -1.076 30.581 31.823 -0.275 0.000 0.651 76 V HN 0.784 nan 8.190 nan 0.000 0.449 77 S N -0.467 115.176 115.700 -0.095 0.000 2.370 77 S HA -0.333 4.138 4.470 0.000 0.000 0.226 77 S C 2.029 176.633 174.600 0.007 0.000 1.033 77 S CA 1.831 60.003 58.200 -0.046 0.000 1.011 77 S CB -0.913 62.253 63.200 -0.056 0.000 0.852 77 S HN 0.756 nan 8.310 nan 0.000 0.457 78 H N 0.989 120.028 119.070 -0.053 0.000 2.319 78 H HA -0.121 4.435 4.556 0.000 0.000 0.299 78 H C 2.071 177.409 175.328 0.017 0.000 1.092 78 H CA 2.021 58.057 56.048 -0.021 0.000 1.302 78 H CB -0.668 29.078 29.762 -0.027 0.000 1.373 78 H HN 0.516 nan 8.280 nan 0.000 0.497 79 C N 0.722 120.044 119.300 0.038 0.000 2.413 79 C HA -0.144 4.317 4.460 0.000 0.000 0.277 79 C C 3.001 178.050 174.990 0.099 0.000 1.265 79 C CA 1.794 60.830 59.018 0.031 0.000 1.752 79 C CB -1.307 26.432 27.740 -0.002 0.000 1.998 79 C HN 0.828 nan 8.230 nan 0.000 0.489 80 T N -1.692 112.900 114.554 0.063 0.000 3.072 80 T HA -0.093 4.257 4.350 0.000 0.000 0.266 80 T C 1.288 176.003 174.700 0.025 0.000 1.127 80 T CA 1.247 63.412 62.100 0.107 0.000 1.107 80 T CB -0.289 68.631 68.868 0.087 0.000 0.910 80 T HN 0.718 nan 8.240 nan 0.000 0.513 81 Q N -0.087 119.671 119.800 -0.070 0.000 2.280 81 Q HA 0.416 4.756 4.340 0.000 0.000 0.244 81 Q C 0.483 176.366 176.000 -0.194 0.000 0.847 81 Q CA -0.169 55.558 55.803 -0.125 0.000 0.945 81 Q CB 1.040 29.706 28.738 -0.120 0.000 1.115 81 Q HN 0.417 nan 8.270 nan 0.000 0.513 82 S N -0.606 114.940 115.700 -0.256 0.000 2.579 82 S HA 0.333 4.803 4.470 0.000 0.000 0.272 82 S C -0.012 174.530 174.600 -0.097 0.000 1.141 82 S CA -0.688 57.361 58.200 -0.252 0.000 0.843 82 S CB 1.830 64.740 63.200 -0.483 0.000 1.122 82 S HN 0.064 nan 8.310 nan 0.000 0.468 83 V N 1.627 121.524 119.914 -0.028 0.000 3.621 83 V HA 0.526 4.646 4.120 0.000 0.000 0.285 83 V C 0.149 176.280 176.094 0.062 0.000 1.346 83 V CA 0.097 62.447 62.300 0.082 0.000 1.104 83 V CB -0.824 31.055 31.823 0.093 0.000 0.913 83 V HN 0.576 nan 8.190 nan 0.000 0.432 84 L N 1.268 122.535 121.223 0.074 0.000 2.375 84 L HA 0.558 4.898 4.340 0.000 0.000 0.268 84 L C -2.282 174.586 176.870 -0.004 0.000 1.058 84 L CA -2.083 52.790 54.840 0.055 0.000 0.803 84 L CB 1.218 43.398 42.059 0.202 0.000 1.212 84 L HN 0.005 nan 8.230 nan 0.000 0.451 85 P HA 0.128 nan 4.420 nan 0.000 0.269 85 P C -0.863 176.273 177.300 -0.272 0.000 1.209 85 P CA 0.076 62.941 63.100 -0.392 0.000 0.776 85 P CB 0.788 32.106 31.700 -0.638 0.000 0.876 86 I N 2.644 122.973 120.570 -0.401 0.000 2.410 86 I HA 0.372 4.542 4.170 0.000 0.000 0.286 86 I C -0.922 175.042 176.117 -0.255 0.000 1.009 86 I CA -1.060 59.998 61.300 -0.403 0.000 1.111 86 I CB 0.386 37.958 38.000 -0.713 0.000 1.262 86 I HN 0.057 nan 8.210 nan 0.000 0.443 87 F N 6.410 126.325 119.950 -0.058 0.000 2.399 87 F HA 0.208 4.736 4.527 0.000 0.000 0.342 87 F C -0.071 175.839 175.800 0.183 0.000 1.106 87 F CA -0.090 57.907 58.000 -0.004 0.000 1.196 87 F CB 0.544 39.538 39.000 -0.010 0.000 1.163 87 F HN 0.454 nan 8.300 nan 0.000 0.547 88 W N 3.158 124.580 121.300 0.203 0.000 1.564 88 W HA 0.192 4.852 4.660 0.000 0.000 0.448 88 W C 0.114 176.752 176.519 0.198 0.000 0.601 88 W CA -0.786 56.665 57.345 0.176 0.000 2.326 88 W CB -1.502 28.142 29.460 0.306 0.000 1.355 88 W HN 0.336 nan 8.180 nan 0.000 0.382 89 E N 0.909 121.283 120.200 0.289 0.000 2.373 89 E HA 0.018 4.368 4.350 0.000 0.000 0.267 89 E C -1.249 175.389 176.600 0.063 0.000 1.032 89 E CA -1.516 54.990 56.400 0.177 0.000 0.889 89 E CB 0.787 30.548 29.700 0.101 0.000 0.984 89 E HN -0.030 nan 8.360 nan 0.000 0.425 90 P HA -0.207 nan 4.420 nan 0.000 0.217 90 P C 1.338 178.629 177.300 -0.016 0.000 1.148 90 P CA 1.645 64.669 63.100 -0.126 0.000 0.834 90 P CB 0.152 31.893 31.700 0.070 0.000 0.783 91 S N -0.360 115.343 115.700 0.005 0.000 2.474 91 S HA -0.136 4.335 4.470 0.000 0.000 0.235 91 S C 1.857 176.423 174.600 -0.056 0.000 0.997 91 S CA 0.876 59.081 58.200 0.009 0.000 0.949 91 S CB -1.596 61.614 63.200 0.017 0.000 0.766 91 S HN 0.350 nan 8.310 nan 0.000 0.517 92 I N -2.213 118.244 120.570 -0.189 0.000 2.830 92 I HA 0.141 4.311 4.170 0.000 0.000 0.263 92 I C -0.146 175.716 176.117 -0.426 0.000 1.230 92 I CA 0.196 61.297 61.300 -0.332 0.000 1.480 92 I CB -0.504 37.231 38.000 -0.441 0.000 1.095 92 I HN 0.097 nan 8.210 nan 0.000 0.455 93 Y N 2.494 122.731 120.300 -0.105 0.000 2.595 93 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 93 Y C 1.277 177.186 175.900 0.014 0.000 1.025 93 Y CA -0.340 57.725 58.100 -0.058 0.000 1.295 93 Y CB 0.672 39.106 38.460 -0.044 0.000 1.147 93 Y HN 0.144 nan 8.280 nan 0.000 0.515 94 Q N 0.936 120.736 119.800 0.001 0.000 2.387 94 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 94 Q C 0.923 176.792 176.000 -0.219 0.000 0.925 94 Q CA 0.686 56.476 55.803 -0.021 0.000 0.901 94 Q CB 0.415 29.134 28.738 -0.031 0.000 1.020 94 Q HN 0.699 nan 8.270 nan 0.000 0.545 95 T N -1.803 112.583 114.554 -0.280 0.000 2.816 95 T HA 0.208 4.558 4.350 0.000 0.000 0.282 95 T C 0.831 175.211 174.700 -0.534 0.000 0.993 95 T CA -0.611 61.312 62.100 -0.295 0.000 0.994 95 T CB 1.865 70.641 68.868 -0.153 0.000 1.025 95 T HN 0.149 nan 8.240 nan 0.000 0.529 96 R N 0.887 121.228 120.500 -0.265 0.000 2.094 96 R HA -0.144 4.197 4.340 0.000 0.000 0.239 96 R C 2.220 178.486 176.300 -0.057 0.000 1.137 96 R CA 1.897 57.932 56.100 -0.108 0.000 0.943 96 R CB -0.379 29.925 30.300 0.007 0.000 0.850 96 R HN 0.751 nan 8.270 nan 0.000 0.433 97 K N -0.059 120.313 120.400 -0.048 0.000 2.148 97 K HA -0.153 4.167 4.320 0.000 0.000 0.204 97 K C 2.331 178.937 176.600 0.010 0.000 1.050 97 K CA 1.715 58.005 56.287 0.006 0.000 0.942 97 K CB -0.034 32.467 32.500 0.001 0.000 0.724 97 K HN 0.401 nan 8.250 nan 0.000 0.446 98 Q N -0.290 119.480 119.800 -0.051 0.000 2.119 98 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 98 Q C 1.789 177.926 176.000 0.228 0.000 0.972 98 Q CA 1.381 57.222 55.803 0.063 0.000 0.847 98 Q CB -0.138 28.609 28.738 0.014 0.000 0.903 98 Q HN 0.581 nan 8.270 nan 0.000 0.433 99 H N 0.018 119.189 119.070 0.169 0.000 2.321 99 H HA -0.146 4.411 4.556 0.000 0.000 0.300 99 H C 2.083 177.477 175.328 0.110 0.000 1.087 99 H CA 1.186 57.330 56.048 0.160 0.000 1.319 99 H CB 0.138 29.974 29.762 0.123 0.000 1.379 99 H HN 0.295 nan 8.280 nan 0.000 0.501 100 E N 0.681 121.007 120.200 0.210 0.000 2.077 100 E HA -0.203 4.148 4.350 0.000 0.000 0.193 100 E C 1.907 178.556 176.600 0.082 0.000 0.989 100 E CA 0.890 57.368 56.400 0.129 0.000 0.800 100 E CB -0.138 29.645 29.700 0.138 0.000 0.746 100 E HN 0.390 nan 8.360 nan 0.000 0.452 101 F N 0.558 120.450 119.950 -0.096 0.000 2.091 101 F HA -0.264 4.263 4.527 0.000 0.000 0.299 101 F C 1.968 177.684 175.800 -0.139 0.000 1.103 101 F CA 1.777 59.639 58.000 -0.229 0.000 1.228 101 F CB -0.469 38.322 39.000 -0.348 0.000 0.984 101 F HN 0.155 nan 8.300 nan 0.000 0.477 102 F N 1.556 121.322 119.950 -0.306 0.000 2.126 102 F HA -0.187 4.340 4.527 0.000 0.000 0.299 102 F C 2.477 177.980 175.800 -0.495 0.000 1.096 102 F CA 2.115 59.682 58.000 -0.721 0.000 1.255 102 F CB -1.127 37.315 39.000 -0.930 0.000 0.997 102 F HN 0.270 nan 8.300 nan 0.000 0.479 103 E N -0.039 119.924 120.200 -0.396 0.000 2.051 103 E HA -0.231 4.120 4.350 0.000 0.000 0.192 103 E C 2.128 178.492 176.600 -0.393 0.000 0.991 103 E CA 1.747 57.894 56.400 -0.421 0.000 0.799 103 E CB -0.254 29.327 29.700 -0.198 0.000 0.748 103 E HN 0.595 nan 8.360 nan 0.000 0.449 104 E N 0.031 120.060 120.200 -0.286 0.000 2.072 104 E HA -0.177 4.173 4.350 0.000 0.000 0.191 104 E C 2.090 178.323 176.600 -0.612 0.000 0.985 104 E CA 0.797 57.072 56.400 -0.209 0.000 0.801 104 E CB -0.144 29.665 29.700 0.183 0.000 0.750 104 E HN 0.377 nan 8.360 nan 0.000 0.452 105 A N 1.114 123.362 122.820 -0.953 0.000 1.877 105 A HA -0.200 4.120 4.320 0.000 0.000 0.216 105 A C 2.373 179.410 177.584 -0.912 0.000 1.186 105 A CA 1.745 52.959 52.037 -1.372 0.000 0.620 105 A CB -0.550 17.795 19.000 -1.093 0.000 0.822 105 A HN 0.116 nan 8.150 nan 0.000 0.443 106 S N -0.138 115.129 115.700 -0.722 0.000 2.370 106 S HA -0.105 4.365 4.470 0.000 0.000 0.226 106 S C 2.299 176.607 174.600 -0.487 0.000 1.033 106 S CA 1.299 59.135 58.200 -0.606 0.000 1.011 106 S CB -0.528 62.222 63.200 -0.751 0.000 0.852 106 S HN 0.829 nan 8.310 nan 0.000 0.457 107 A N 1.308 123.859 122.820 -0.449 0.000 1.978 107 A HA 0.087 4.407 4.320 0.000 0.000 0.220 107 A C 2.174 179.565 177.584 -0.322 0.000 1.170 107 A CA 1.618 53.462 52.037 -0.322 0.000 0.636 107 A CB -0.831 18.023 19.000 -0.242 0.000 0.810 107 A HN 0.533 nan 8.150 nan 0.000 0.448 108 A N -1.802 120.732 122.820 -0.477 0.000 2.239 108 A HA 0.384 4.704 4.320 0.000 0.000 0.209 108 A C 1.815 179.157 177.584 -0.402 0.000 1.171 108 A CA 1.256 53.008 52.037 -0.475 0.000 0.768 108 A CB -1.036 17.416 19.000 -0.914 0.000 0.790 108 A HN 1.923 nan 8.150 nan 0.000 0.478 109 G N -1.521 107.060 108.800 -0.365 0.000 2.141 109 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 109 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 109 G C 0.289 175.039 174.900 -0.249 0.000 0.982 109 G CA 0.306 45.246 45.100 -0.266 0.000 0.662 109 G HN 0.557 nan 8.290 nan 0.000 0.527 110 L N 0.940 121.949 121.223 -0.357 0.000 3.064 110 L HA 0.386 4.726 4.340 0.000 0.000 0.233 110 L C 1.951 178.824 176.870 0.005 0.000 1.333 110 L CA -0.240 54.499 54.840 -0.169 0.000 1.140 110 L CB 0.814 42.572 42.059 -0.502 0.000 1.519 110 L HN 0.137 nan 8.230 nan 0.000 0.493 111 V N -0.367 119.497 119.914 -0.083 0.000 2.446 111 V HA -0.051 4.069 4.120 0.000 0.000 0.244 111 V C 0.481 176.790 176.094 0.359 0.000 1.039 111 V CA 0.990 63.270 62.300 -0.033 0.000 1.045 111 V CB 0.000 31.536 31.823 -0.478 0.000 0.681 111 V HN 0.357 nan 8.190 nan 0.000 0.459 112 Y N -0.339 120.212 120.300 0.417 0.000 2.352 112 Y HA 0.720 5.270 4.550 0.000 0.000 0.339 112 Y C 0.553 176.541 175.900 0.145 0.000 0.992 112 Y CA -0.290 58.011 58.100 0.334 0.000 1.100 112 Y CB 1.801 40.375 38.460 0.189 0.000 1.192 112 Y HN 0.285 nan 8.280 nan 0.000 0.458 113 G N 2.128 110.898 108.800 -0.049 0.000 2.323 113 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 113 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 113 G C -2.144 171.951 174.900 -1.342 0.000 1.278 113 G CA -0.798 43.734 45.100 -0.947 0.000 0.860 113 G HN 0.808 nan 8.290 nan 0.000 0.504 114 L N -2.872 117.475 121.223 -1.461 0.000 2.568 114 L HA 0.986 5.326 4.340 0.000 0.000 0.257 114 L C -0.644 175.943 176.870 -0.472 0.000 1.024 114 L CA -0.889 53.347 54.840 -1.007 0.000 0.854 114 L CB 1.739 43.230 42.059 -0.947 0.000 1.460 114 L HN 0.697 nan 8.230 nan 0.000 0.409 118 L N 1.794 122.842 121.223 -0.293 0.000 2.356 118 L HA 0.608 4.948 4.340 0.000 0.000 0.277 118 L C -0.823 175.740 176.870 -0.512 0.000 0.996 118 L CA -0.592 54.106 54.840 -0.238 0.000 0.822 118 L CB 1.602 43.558 42.059 -0.172 0.000 1.256 118 L HN 0.503 nan 8.230 nan 0.000 0.413 119 H N 1.456 120.540 119.070 0.024 0.000 3.078 119 H HA 0.431 4.987 4.556 0.000 0.000 0.319 119 H C 0.272 175.623 175.328 0.039 0.000 0.995 119 H CA -0.379 55.683 56.048 0.024 0.000 1.417 119 H CB 1.781 31.549 29.762 0.010 0.000 1.598 119 H HN 0.741 nan 8.280 nan 0.000 0.515 120 G N 0.690 109.559 108.800 0.115 0.000 2.537 120 G HA2 0.390 4.350 3.960 0.000 0.000 0.273 120 G HA3 0.390 4.350 3.960 0.000 0.000 0.273 120 G C 0.964 175.916 174.900 0.086 0.000 1.189 120 G CA -0.157 45.005 45.100 0.104 0.000 0.881 120 G HN 0.712 nan 8.290 nan 0.000 0.535 121 A N 0.286 123.151 122.820 0.074 0.000 2.070 121 A HA 0.010 4.330 4.320 0.000 0.000 0.220 121 A C 1.925 179.532 177.584 0.037 0.000 1.159 121 A CA 0.873 52.942 52.037 0.053 0.000 0.656 121 A CB -0.051 18.979 19.000 0.050 0.000 0.800 121 A HN 0.373 nan 8.150 nan 0.000 0.453 122 R N -1.248 119.274 120.500 0.035 0.000 2.791 122 R HA 0.270 4.610 4.340 0.000 0.000 0.357 122 R C 0.915 177.206 176.300 -0.015 0.000 1.173 122 R CA 0.481 56.586 56.100 0.007 0.000 1.060 122 R CB -0.407 29.894 30.300 0.002 0.000 1.406 122 R HN 0.719 nan 8.270 nan 0.000 0.580 123 G N 1.277 110.082 108.800 0.008 0.000 2.162 123 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 123 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 123 G C -0.144 174.753 174.900 -0.005 0.000 0.976 123 G CA 0.101 45.203 45.100 0.004 0.000 0.655 123 G HN 0.365 nan 8.290 nan 0.000 0.533 124 E N -0.575 119.625 120.200 0.001 0.000 2.414 124 E HA 0.493 4.843 4.350 0.000 0.000 0.263 124 E C 0.238 176.843 176.600 0.008 0.000 1.000 124 E CA -0.193 56.208 56.400 0.002 0.000 0.914 124 E CB 1.111 30.872 29.700 0.101 0.000 0.948 124 E HN 0.444 nan 8.360 nan 0.000 0.444 125 L N 2.309 123.524 121.223 -0.012 0.000 2.333 125 L HA 0.765 5.106 4.340 0.000 0.000 0.280 125 L C -0.103 176.714 176.870 -0.088 0.000 1.004 125 L CA 0.086 54.884 54.840 -0.070 0.000 0.820 125 L CB 1.343 43.417 42.059 0.024 0.000 1.247 125 L HN 0.498 nan 8.230 nan 0.000 0.416 126 G N 2.956 111.624 108.800 -0.221 0.000 2.687 126 G HA2 0.871 4.831 3.960 0.000 0.000 0.291 126 G HA3 0.871 4.831 3.960 0.000 0.000 0.291 126 G C -2.095 172.661 174.900 -0.240 0.000 1.420 126 G CA -0.277 44.686 45.100 -0.228 0.000 0.796 126 G HN 0.979 nan 8.290 nan 0.000 0.485 127 A N -0.731 121.938 122.820 -0.253 0.000 2.455 127 A HA 0.702 5.022 4.320 0.000 0.000 0.300 127 A C -1.782 175.696 177.584 -0.178 0.000 1.040 127 A CA -0.536 51.404 52.037 -0.162 0.000 0.697 127 A CB 1.955 20.914 19.000 -0.067 0.000 1.265 127 A HN 1.547 nan 8.150 nan 0.000 0.407 128 L N 2.050 123.232 121.223 -0.068 0.000 2.318 128 L HA 0.670 5.010 4.340 0.000 0.000 0.277 128 L C -0.480 176.391 176.870 0.001 0.000 1.008 128 L CA 0.267 55.124 54.840 0.028 0.000 0.846 128 L CB 1.291 43.417 42.059 0.112 0.000 1.220 128 L HN 0.519 nan 8.230 nan 0.000 0.423 129 S N 5.256 120.991 115.700 0.058 0.000 2.525 129 S HA 0.856 5.327 4.470 0.000 0.000 0.290 129 S C -0.860 173.803 174.600 0.104 0.000 1.152 129 S CA -0.436 57.871 58.200 0.178 0.000 1.072 129 S CB 1.359 64.861 63.200 0.504 0.000 1.027 129 S HN 0.447 nan 8.310 nan 0.000 0.500 130 L N 1.728 122.917 121.223 -0.055 0.000 2.436 130 L HA 0.556 4.896 4.340 0.000 0.000 0.268 130 L C 0.014 176.847 176.870 -0.063 0.000 0.974 130 L CA -0.251 54.520 54.840 -0.115 0.000 0.826 130 L CB 1.995 43.624 42.059 -0.717 0.000 1.291 130 L HN 0.509 nan 8.230 nan 0.000 0.406 131 S N 0.946 116.782 115.700 0.228 0.000 2.565 131 S HA 0.787 5.257 4.470 0.000 0.000 0.290 131 S C -0.930 173.882 174.600 0.355 0.000 1.150 131 S CA -0.513 57.816 58.200 0.214 0.000 1.058 131 S CB 1.805 65.196 63.200 0.317 0.000 1.032 131 S HN 0.448 nan 8.310 nan 0.000 0.510 132 V N 3.758 123.845 119.914 0.287 0.000 2.555 132 V HA 0.527 4.647 4.120 0.000 0.000 0.302 132 V C -0.769 175.424 176.094 0.164 0.000 1.038 132 V CA -0.690 61.710 62.300 0.167 0.000 0.887 132 V CB 1.786 33.673 31.823 0.106 0.000 0.991 132 V HN 0.972 nan 8.190 nan 0.000 0.434 133 E N 4.810 125.036 120.200 0.044 0.000 2.194 133 E HA 0.657 5.007 4.350 0.000 0.000 0.284 133 E C -0.256 176.367 176.600 0.038 0.000 1.035 133 E CA -0.030 56.405 56.400 0.058 0.000 0.836 133 E CB 1.600 31.298 29.700 -0.004 0.000 1.070 133 E HN 0.931 nan 8.360 nan 0.000 0.401 134 A N 2.864 125.790 122.820 0.178 0.000 2.593 134 A HA 0.311 4.631 4.320 0.000 0.000 0.290 134 A C 0.355 178.030 177.584 0.153 0.000 1.126 134 A CA -0.674 51.410 52.037 0.079 0.000 0.695 134 A CB 1.217 20.194 19.000 -0.038 0.000 1.290 134 A HN 0.544 nan 8.150 nan 0.000 0.414 135 E N 0.497 120.729 120.200 0.053 0.000 2.216 135 E HA -0.044 4.306 4.350 0.000 0.000 0.192 135 E C -0.020 176.636 176.600 0.092 0.000 0.988 135 E CA 1.186 57.625 56.400 0.065 0.000 0.834 135 E CB 0.015 29.725 29.700 0.017 0.000 0.772 135 E HN 0.686 nan 8.360 nan 0.000 0.479 136 N N -1.299 117.399 118.700 -0.005 0.000 2.825 136 N HA 0.086 4.826 4.740 0.000 0.000 0.253 136 N C 0.250 175.448 175.510 -0.520 0.000 1.426 136 N CA -0.626 52.380 53.050 -0.073 0.000 0.851 136 N CB 1.150 39.625 38.487 -0.020 0.000 1.470 136 N HN -0.258 nan 8.380 nan 0.000 0.517 137 R N -0.092 120.066 120.500 -0.569 0.000 2.120 137 R HA 0.007 4.347 4.340 0.000 0.000 0.234 137 R C 1.759 177.869 176.300 -0.316 0.000 1.123 137 R CA 1.778 57.464 56.100 -0.691 0.000 0.975 137 R CB -0.539 29.672 30.300 -0.148 0.000 0.866 137 R HN 0.693 nan 8.270 nan 0.000 0.446 138 A N 0.998 123.713 122.820 -0.175 0.000 1.883 138 A HA -0.268 4.052 4.320 0.000 0.000 0.217 138 A C 2.016 179.538 177.584 -0.104 0.000 1.186 138 A CA 1.852 53.827 52.037 -0.104 0.000 0.624 138 A CB -0.647 18.315 19.000 -0.063 0.000 0.822 138 A HN 0.595 nan 8.150 nan 0.000 0.444 139 E N -0.204 119.922 120.200 -0.125 0.000 2.051 139 E HA -0.127 4.223 4.350 0.000 0.000 0.192 139 E C 2.179 178.740 176.600 -0.064 0.000 0.991 139 E CA 1.125 57.474 56.400 -0.085 0.000 0.799 139 E CB -0.310 29.338 29.700 -0.087 0.000 0.748 139 E HN 0.513 nan 8.360 nan 0.000 0.449 140 A N 1.454 124.175 122.820 -0.165 0.000 1.883 140 A HA -0.246 4.074 4.320 0.000 0.000 0.217 140 A C 2.000 179.621 177.584 0.062 0.000 1.186 140 A CA 1.846 53.846 52.037 -0.061 0.000 0.624 140 A CB -0.754 18.098 19.000 -0.247 0.000 0.822 140 A HN 0.304 nan 8.150 nan 0.000 0.444 141 N N -0.618 118.068 118.700 -0.025 0.000 2.120 141 N HA -0.151 4.589 4.740 0.000 0.000 0.188 141 N C 1.848 177.343 175.510 -0.026 0.000 1.024 141 N CA 1.388 54.422 53.050 -0.026 0.000 0.852 141 N CB -0.478 37.952 38.487 -0.095 0.000 1.003 141 N HN 0.603 nan 8.380 nan 0.000 0.424 142 R N -0.301 120.191 120.500 -0.013 0.000 2.083 142 R HA -0.111 4.229 4.340 0.000 0.000 0.237 142 R C 0.999 177.322 176.300 0.038 0.000 1.137 142 R CA 0.738 56.839 56.100 0.002 0.000 0.951 142 R CB -0.345 29.959 30.300 0.008 0.000 0.851 142 R HN 0.145 nan 8.270 nan 0.000 0.434 146 S N 1.000 116.640 115.700 -0.099 0.000 2.419 146 S HA -0.104 4.367 4.470 0.000 0.000 0.233 146 S C 1.861 176.404 174.600 -0.094 0.000 1.016 146 S CA 1.325 59.475 58.200 -0.082 0.000 0.974 146 S CB -0.147 63.017 63.200 -0.061 0.000 0.786 146 S HN 0.203 nan 8.310 nan 0.000 0.492 147 V N -2.021 117.782 119.914 -0.185 0.000 3.528 147 V HA 0.435 4.555 4.120 0.000 0.000 0.294 147 V C 1.756 177.871 176.094 0.034 0.000 1.404 147 V CA 0.045 62.288 62.300 -0.095 0.000 1.065 147 V CB -0.334 31.374 31.823 -0.192 0.000 0.904 147 V HN 0.306 nan 8.190 nan 0.000 0.435 148 L N 1.930 123.196 121.223 0.071 0.000 2.013 148 L HA 0.009 4.349 4.340 0.000 0.000 0.212 148 L C -0.055 176.961 176.870 0.243 0.000 1.073 148 L CA 2.768 57.723 54.840 0.192 0.000 0.753 148 L CB -1.535 40.692 42.059 0.280 0.000 0.890 148 L HN 0.295 nan 8.230 nan 0.000 0.432 149 P HA -0.104 nan 4.420 nan 0.000 0.216 149 P C 1.632 179.025 177.300 0.156 0.000 1.150 149 P CA 1.752 64.934 63.100 0.137 0.000 0.837 149 P CB -0.172 31.559 31.700 0.051 0.000 0.786 150 T N 0.102 114.734 114.554 0.129 0.000 2.708 150 T HA -0.101 4.249 4.350 0.000 0.000 0.266 150 T C 1.700 176.492 174.700 0.154 0.000 1.037 150 T CA 0.786 62.963 62.100 0.129 0.000 1.146 150 T CB -0.892 68.040 68.868 0.107 0.000 0.865 150 T HN 0.042 nan 8.240 nan 0.000 0.435 151 L N -0.466 120.844 121.223 0.145 0.000 2.083 151 L HA -0.011 4.329 4.340 0.000 0.000 0.209 151 L C 1.476 178.423 176.870 0.129 0.000 1.083 151 L CA 1.097 55.988 54.840 0.084 0.000 0.752 151 L CB -0.220 41.839 42.059 0.000 0.000 0.899 151 L HN 0.420 nan 8.230 nan 0.000 0.433 155 K N -0.035 120.441 120.400 0.126 0.000 2.103 155 K HA -0.070 4.250 4.320 0.000 0.000 0.207 155 K C 1.333 178.033 176.600 0.166 0.000 1.048 155 K CA 2.313 58.675 56.287 0.124 0.000 0.930 155 K CB -0.751 31.755 32.500 0.011 0.000 0.716 155 K HN 0.397 nan 8.250 nan 0.000 0.444 156 D N -0.119 120.340 120.400 0.099 0.000 2.149 156 D HA -0.070 4.571 4.640 0.000 0.000 0.201 156 D C 1.870 178.189 176.300 0.031 0.000 0.972 156 D CA 1.018 55.039 54.000 0.035 0.000 0.835 156 D CB -0.291 40.467 40.800 -0.069 0.000 0.966 156 D HN 0.298 nan 8.370 nan 0.000 0.476 157 Y N 1.519 121.860 120.300 0.069 0.000 2.128 157 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 157 Y C 2.576 178.651 175.900 0.292 0.000 1.154 157 Y CA 1.173 59.323 58.100 0.083 0.000 1.149 157 Y CB -0.191 38.289 38.460 0.033 0.000 0.976 157 Y HN -0.068 nan 8.280 nan 0.000 0.505 158 A N -0.093 122.962 122.820 0.391 0.000 1.883 158 A HA -0.222 4.098 4.320 0.000 0.000 0.217 158 A C 2.124 179.980 177.584 0.453 0.000 1.186 158 A CA 1.760 53.993 52.037 0.327 0.000 0.624 158 A CB -1.078 18.066 19.000 0.239 0.000 0.822 158 A HN 0.446 nan 8.150 nan 0.000 0.444 159 L N -0.421 121.102 121.223 0.500 0.000 1.989 159 L HA -0.207 4.133 4.340 0.000 0.000 0.211 159 L C 2.460 179.538 176.870 0.346 0.000 1.071 159 L CA 2.901 58.029 54.840 0.481 0.000 0.749 159 L CB -1.049 41.183 42.059 0.287 0.000 0.890 159 L HN 0.471 nan 8.230 nan 0.000 0.431 160 Q N -0.849 119.131 119.800 0.301 0.000 2.084 160 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 160 Q C 2.524 178.696 176.000 0.286 0.000 0.978 160 Q CA 2.242 58.209 55.803 0.273 0.000 0.844 160 Q CB -0.573 28.337 28.738 0.286 0.000 0.898 160 Q HN 0.610 nan 8.270 nan 0.000 0.426 161 S N -1.205 114.733 115.700 0.397 0.000 2.355 161 S HA -0.051 4.420 4.470 0.000 0.000 0.222 161 S C 1.849 176.458 174.600 0.015 0.000 1.031 161 S CA 1.263 59.637 58.200 0.291 0.000 0.993 161 S CB -0.814 62.679 63.200 0.488 0.000 0.859 161 S HN 0.642 nan 8.310 nan 0.000 0.453 162 G N 0.732 109.521 108.800 -0.017 0.000 2.422 162 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 162 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 162 G C 1.638 176.249 174.900 -0.481 0.000 1.146 162 G CA 0.962 45.685 45.100 -0.629 0.000 0.769 162 G HN 0.654 nan 8.290 nan 0.000 0.547 163 A N 0.990 123.746 122.820 -0.108 0.000 1.877 163 A HA 0.129 4.449 4.320 0.000 0.000 0.216 163 A C 2.725 180.207 177.584 -0.170 0.000 1.186 163 A CA 2.167 54.163 52.037 -0.068 0.000 0.620 163 A CB -1.159 17.932 19.000 0.152 0.000 0.822 163 A HN 0.528 nan 8.150 nan 0.000 0.443 164 G N -0.132 108.592 108.800 -0.127 0.000 2.446 164 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 164 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 164 G C 1.502 176.241 174.900 -0.269 0.000 1.168 164 G CA 1.304 46.327 45.100 -0.129 0.000 0.771 164 G HN 0.530 nan 8.290 nan 0.000 0.551 165 L N 1.434 122.391 121.223 -0.445 0.000 1.989 165 L HA 0.113 4.453 4.340 0.000 0.000 0.211 165 L C 2.987 179.448 176.870 -0.682 0.000 1.071 165 L CA 2.472 56.975 54.840 -0.562 0.000 0.749 165 L CB -0.847 40.688 42.059 -0.873 0.000 0.890 165 L HN 0.230 nan 8.230 nan 0.000 0.431 166 A N -1.981 120.157 122.820 -1.137 0.000 1.968 166 A HA -0.042 4.278 4.320 0.000 0.000 0.217 166 A C 1.847 178.811 177.584 -1.033 0.000 1.169 166 A CA 1.884 52.960 52.037 -1.601 0.000 0.638 166 A CB -0.567 16.788 19.000 -2.741 0.000 0.812 166 A HN 0.562 nan 8.150 nan 0.000 0.446 167 F N -2.026 117.751 119.950 -0.289 0.000 2.729 167 F HA 0.288 4.815 4.527 0.000 0.000 0.304 167 F C 1.093 176.825 175.800 -0.113 0.000 1.008 167 F CA -0.485 57.417 58.000 -0.163 0.000 1.188 167 F CB 0.357 39.276 39.000 -0.135 0.000 0.980 167 F HN 0.022 nan 8.300 nan 0.000 0.627 168 E N 0.000 120.218 120.200 0.031 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.408 56.400 0.013 0.000 0.976 168 E CB 0.000 29.702 29.700 0.004 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440