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 1opb_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKDQNGTWEM ESNENFEGYM KALDIDFATR KIAVRLTQTK IIVQDGDNFK DATA SEQUENCE TKTNSTFRNY DLDFTVGVEF DEHTKGLDGR NVKTLVTWEG NTLVCVQKGE DATA SEQUENCE KENRGWKQWV EGDKLYLELT CGDQVCRQVF KKK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.122 174.700 -0.963 0.000 1.109 1 T CA 0.000 60.965 62.100 -1.892 0.000 1.349 1 T CB 0.000 68.233 68.868 -1.058 0.000 0.612 2 K N 0.236 120.202 120.400 -0.724 0.000 2.931 2 K HA 0.460 4.782 4.320 0.002 0.000 0.292 2 K C -2.264 174.430 176.600 0.156 0.000 1.077 2 K CA -1.007 55.198 56.287 -0.136 0.000 0.829 2 K CB 0.926 33.402 32.500 -0.041 0.000 1.488 2 K HN 0.411 nan 8.250 nan 0.000 0.358 3 D N 1.652 122.142 120.400 0.150 0.000 2.346 3 D HA 0.075 4.716 4.640 0.002 0.000 0.260 3 D C -0.288 176.188 176.300 0.293 0.000 1.252 3 D CA 0.439 54.555 54.000 0.193 0.000 0.895 3 D CB 1.009 41.884 40.800 0.125 0.000 1.097 3 D HN 0.494 nan 8.370 nan 0.000 0.489 4 Q N 2.164 122.170 119.800 0.343 0.000 2.179 4 Q HA 0.107 4.448 4.340 0.002 0.000 0.213 4 Q C -0.219 176.081 176.000 0.500 0.000 0.833 4 Q CA -0.432 55.616 55.803 0.408 0.000 0.990 4 Q CB 0.292 29.260 28.738 0.384 0.000 1.132 4 Q HN 0.399 nan 8.270 nan 0.000 0.493 5 N N 0.945 119.839 118.700 0.324 0.000 2.407 5 N HA 0.277 5.018 4.740 0.002 0.000 0.250 5 N C 0.102 175.740 175.510 0.214 0.000 1.236 5 N CA 1.331 54.510 53.050 0.215 0.000 0.879 5 N CB 0.593 39.120 38.487 0.067 0.000 1.088 5 N HN 0.307 nan 8.380 nan 0.000 0.450 6 G N -0.243 108.609 108.800 0.086 0.000 2.369 6 G HA2 0.081 4.042 3.960 0.002 0.000 0.295 6 G HA3 0.081 4.042 3.960 0.002 0.000 0.295 6 G C -1.450 173.288 174.900 -0.270 0.000 1.298 6 G CA -0.934 43.999 45.100 -0.278 0.000 0.940 6 G HN 0.435 nan 8.290 nan 0.000 0.536 7 T N 0.832 115.123 114.554 -0.438 0.000 2.786 7 T HA 0.604 4.955 4.350 0.002 0.000 0.283 7 T C -1.190 173.323 174.700 -0.310 0.000 0.992 7 T CA 0.063 62.042 62.100 -0.202 0.000 0.954 7 T CB 0.696 69.487 68.868 -0.129 0.000 0.934 7 T HN 0.472 nan 8.240 nan 0.000 0.440 8 W N 2.259 123.548 121.300 -0.019 0.000 2.632 8 W HA 0.500 5.161 4.660 0.002 0.000 0.328 8 W C -0.062 176.553 176.519 0.160 0.000 1.044 8 W CA -1.006 56.361 57.345 0.036 0.000 1.225 8 W CB 0.952 30.373 29.460 -0.065 0.000 1.396 8 W HN 0.560 nan 8.180 nan 0.000 0.499 9 E N 3.092 123.506 120.200 0.358 0.000 2.158 9 E HA 0.389 4.740 4.350 0.002 0.000 0.271 9 E C -0.451 176.227 176.600 0.129 0.000 0.911 9 E CA -1.099 55.444 56.400 0.237 0.000 0.767 9 E CB 1.935 31.686 29.700 0.086 0.000 1.120 9 E HN 0.482 nan 8.360 nan 0.000 0.405 10 M N 3.713 123.260 119.600 -0.088 0.000 2.327 10 M HA -0.075 4.406 4.480 0.002 0.000 0.353 10 M C 0.501 176.578 176.300 -0.371 0.000 1.539 10 M CA 0.832 55.736 55.300 -0.660 0.000 1.039 10 M CB 0.325 32.500 32.600 -0.708 0.000 1.967 10 M HN 0.722 nan 8.290 nan 0.000 0.459 11 E N 2.327 122.298 120.200 -0.382 0.000 2.490 11 E HA 0.217 4.568 4.350 0.002 0.000 0.209 11 E C -0.139 176.318 176.600 -0.237 0.000 0.971 11 E CA -0.372 55.888 56.400 -0.233 0.000 0.988 11 E CB 0.636 30.241 29.700 -0.158 0.000 1.029 11 E HN 0.521 nan 8.360 nan 0.000 0.496 12 S N -0.010 115.495 115.700 -0.325 0.000 2.535 12 S HA 0.450 4.922 4.470 0.002 0.000 0.272 12 S C -2.179 172.241 174.600 -0.300 0.000 1.149 12 S CA -0.843 57.209 58.200 -0.247 0.000 0.888 12 S CB 1.572 64.659 63.200 -0.189 0.000 1.110 12 S HN 0.168 nan 8.310 nan 0.000 0.463 13 N N 2.487 121.062 118.700 -0.210 0.000 2.599 13 N HA 0.258 4.999 4.740 0.002 0.000 0.283 13 N C -1.752 173.709 175.510 -0.082 0.000 1.160 13 N CA -0.276 52.655 53.050 -0.198 0.000 0.869 13 N CB 1.774 40.104 38.487 -0.261 0.000 1.448 13 N HN 0.732 nan 8.380 nan 0.000 0.535 14 E N 2.706 122.882 120.200 -0.040 0.000 2.158 14 E HA 0.294 4.646 4.350 0.002 0.000 0.271 14 E C -0.486 176.157 176.600 0.071 0.000 0.911 14 E CA -0.362 56.047 56.400 0.015 0.000 0.767 14 E CB 0.512 30.220 29.700 0.012 0.000 1.120 14 E HN 0.586 nan 8.360 nan 0.000 0.405 15 N N 3.903 122.658 118.700 0.092 0.000 2.727 15 N HA -0.252 4.489 4.740 0.002 0.000 0.249 15 N C -0.327 175.307 175.510 0.206 0.000 1.048 15 N CA 0.517 53.639 53.050 0.121 0.000 0.714 15 N CB -1.358 37.188 38.487 0.098 0.000 0.959 15 N HN 0.575 nan 8.380 nan 0.000 0.544 16 F N 0.710 120.683 119.950 0.037 0.000 2.234 16 F HA 0.012 4.540 4.527 0.002 0.000 0.299 16 F C 2.182 178.048 175.800 0.110 0.000 1.087 16 F CA 1.667 59.712 58.000 0.075 0.000 1.340 16 F CB -0.101 38.918 39.000 0.032 0.000 1.031 16 F HN 0.322 nan 8.300 nan 0.000 0.500 17 E N 0.275 120.522 120.200 0.079 0.000 2.058 17 E HA -0.176 4.175 4.350 0.002 0.000 0.194 17 E C 2.475 179.059 176.600 -0.026 0.000 0.997 17 E CA 1.368 57.751 56.400 -0.029 0.000 0.801 17 E CB -0.852 28.854 29.700 0.010 0.000 0.746 17 E HN 0.462 nan 8.360 nan 0.000 0.450 18 G N -0.143 108.679 108.800 0.037 0.000 2.418 18 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 18 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 18 G C 1.556 176.476 174.900 0.034 0.000 1.158 18 G CA 0.923 46.046 45.100 0.038 0.000 0.771 18 G HN 0.357 nan 8.290 nan 0.000 0.545 19 Y N 1.137 121.407 120.300 -0.049 0.000 2.097 19 Y HA -0.128 4.423 4.550 0.002 0.000 0.282 19 Y C 2.892 178.710 175.900 -0.136 0.000 1.152 19 Y CA 2.022 60.086 58.100 -0.061 0.000 1.136 19 Y CB -0.252 38.200 38.460 -0.013 0.000 0.975 19 Y HN 0.160 nan 8.280 nan 0.000 0.498 20 M N -0.091 119.315 119.600 -0.323 0.000 2.159 20 M HA -0.220 4.261 4.480 0.002 0.000 0.263 20 M C 2.326 178.475 176.300 -0.253 0.000 1.063 20 M CA 1.865 56.933 55.300 -0.388 0.000 1.110 20 M CB -0.323 32.043 32.600 -0.389 0.000 1.374 20 M HN 0.169 nan 8.290 nan 0.000 0.411 21 K N 0.534 120.837 120.400 -0.162 0.000 2.097 21 K HA -0.070 4.251 4.320 0.002 0.000 0.205 21 K C 1.952 178.487 176.600 -0.109 0.000 1.050 21 K CA 1.206 57.436 56.287 -0.095 0.000 0.938 21 K CB -0.025 32.450 32.500 -0.041 0.000 0.718 21 K HN 0.272 nan 8.250 nan 0.000 0.442 22 A N 0.940 123.680 122.820 -0.134 0.000 2.019 22 A HA -0.093 4.228 4.320 0.002 0.000 0.219 22 A C 1.799 179.279 177.584 -0.173 0.000 1.164 22 A CA 1.068 53.028 52.037 -0.128 0.000 0.644 22 A CB -0.354 18.578 19.000 -0.113 0.000 0.805 22 A HN 0.304 nan 8.150 nan 0.000 0.449 23 L N -0.649 120.417 121.223 -0.263 0.000 2.591 23 L HA 0.026 4.368 4.340 0.002 0.000 0.228 23 L C -0.236 176.544 176.870 -0.151 0.000 1.133 23 L CA 0.160 54.857 54.840 -0.239 0.000 0.880 23 L CB -0.329 41.518 42.059 -0.354 0.000 1.033 23 L HN 0.359 nan 8.230 nan 0.000 0.450 24 D N -0.005 120.323 120.400 -0.119 0.000 2.981 24 D HA -0.187 4.454 4.640 0.002 0.000 0.223 24 D C 0.199 176.463 176.300 -0.061 0.000 1.151 24 D CA 0.727 54.683 54.000 -0.072 0.000 0.827 24 D CB -1.506 39.263 40.800 -0.052 0.000 1.101 24 D HN 0.297 nan 8.370 nan 0.000 0.426 25 I N 2.205 122.724 120.570 -0.085 0.000 2.556 25 I HA -0.032 4.139 4.170 0.002 0.000 0.284 25 I C 1.428 177.531 176.117 -0.023 0.000 1.114 25 I CA -0.091 61.172 61.300 -0.061 0.000 1.418 25 I CB 0.525 38.464 38.000 -0.102 0.000 1.394 25 I HN 0.008 nan 8.210 nan 0.000 0.552 26 D N 5.648 126.055 120.400 0.012 0.000 2.382 26 D HA -0.125 4.516 4.640 0.002 0.000 0.240 26 D C 1.034 177.381 176.300 0.078 0.000 1.146 26 D CA -0.309 53.726 54.000 0.058 0.000 0.897 26 D CB 1.066 41.905 40.800 0.065 0.000 1.197 26 D HN 0.477 nan 8.370 nan 0.000 0.432 27 F N 2.002 121.934 119.950 -0.031 0.000 2.063 27 F HA -0.309 4.219 4.527 0.002 0.000 0.298 27 F C 2.501 178.281 175.800 -0.034 0.000 1.105 27 F CA 2.693 60.673 58.000 -0.032 0.000 1.215 27 F CB -0.575 38.410 39.000 -0.026 0.000 0.972 27 F HN 0.564 nan 8.300 nan 0.000 0.483 28 A N -0.817 122.021 122.820 0.030 0.000 1.883 28 A HA -0.218 4.103 4.320 0.002 0.000 0.217 28 A C 2.187 179.681 177.584 -0.150 0.000 1.186 28 A CA 2.490 54.482 52.037 -0.074 0.000 0.624 28 A CB -1.474 17.544 19.000 0.031 0.000 0.822 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 T N -0.288 114.222 114.554 -0.073 0.000 2.788 29 T HA -0.128 4.223 4.350 0.002 0.000 0.268 29 T C 2.029 176.642 174.700 -0.145 0.000 1.044 29 T CA 1.402 63.466 62.100 -0.060 0.000 1.139 29 T CB -0.246 68.666 68.868 0.074 0.000 0.867 29 T HN 0.495 nan 8.240 nan 0.000 0.454 30 R N 1.065 121.466 120.500 -0.166 0.000 2.073 30 R HA -0.056 4.285 4.340 0.002 0.000 0.234 30 R C 2.584 178.739 176.300 -0.243 0.000 1.134 30 R CA 1.276 57.258 56.100 -0.196 0.000 0.952 30 R CB -0.314 29.865 30.300 -0.202 0.000 0.850 30 R HN 0.373 nan 8.270 nan 0.000 0.433 31 K N 1.277 121.456 120.400 -0.368 0.000 2.059 31 K HA -0.204 4.117 4.320 0.002 0.000 0.212 31 K C 2.037 178.480 176.600 -0.262 0.000 1.050 31 K CA 1.751 57.820 56.287 -0.363 0.000 0.927 31 K CB -0.179 32.053 32.500 -0.447 0.000 0.714 31 K HN 0.121 nan 8.250 nan 0.000 0.447 32 I N 0.547 120.927 120.570 -0.316 0.000 2.202 32 I HA -0.221 3.950 4.170 0.002 0.000 0.242 32 I C 2.481 178.418 176.117 -0.299 0.000 1.091 32 I CA 1.336 62.401 61.300 -0.392 0.000 1.368 32 I CB -0.281 37.262 38.000 -0.761 0.000 1.058 32 I HN 0.278 nan 8.210 nan 0.000 0.410 33 A N -0.190 122.503 122.820 -0.213 0.000 2.021 33 A HA -0.054 4.267 4.320 0.002 0.000 0.216 33 A C 2.397 180.101 177.584 0.200 0.000 1.163 33 A CA 0.688 52.756 52.037 0.053 0.000 0.676 33 A CB -0.729 18.399 19.000 0.215 0.000 0.818 33 A HN 0.240 nan 8.150 nan 0.000 0.453 34 V N -0.230 119.757 119.914 0.122 0.000 2.453 34 V HA -0.165 3.957 4.120 0.002 0.000 0.252 34 V C 1.677 177.857 176.094 0.144 0.000 1.068 34 V CA 1.950 64.372 62.300 0.203 0.000 1.070 34 V CB -0.475 31.371 31.823 0.037 0.000 0.664 34 V HN 0.504 nan 8.190 nan 0.000 0.461 35 R N -0.731 119.795 120.500 0.043 0.000 2.629 35 R HA 0.329 4.670 4.340 0.002 0.000 0.386 35 R C -0.378 175.903 176.300 -0.031 0.000 1.071 35 R CA -0.485 55.611 56.100 -0.006 0.000 1.104 35 R CB 0.214 30.502 30.300 -0.020 0.000 1.370 35 R HN 0.319 nan 8.270 nan 0.000 0.574 36 L N 1.371 122.584 121.223 -0.016 0.000 2.380 36 L HA 0.171 4.512 4.340 0.002 0.000 0.273 36 L C 0.265 177.100 176.870 -0.057 0.000 1.138 36 L CA 0.736 55.566 54.840 -0.017 0.000 0.832 36 L CB 1.189 43.270 42.059 0.037 0.000 1.124 36 L HN -0.040 nan 8.230 nan 0.000 0.454 37 T N 4.584 119.109 114.554 -0.048 0.000 2.794 37 T HA 0.335 4.686 4.350 0.002 0.000 0.296 37 T C -0.053 174.631 174.700 -0.027 0.000 0.949 37 T CA -0.347 61.711 62.100 -0.070 0.000 1.101 37 T CB 0.387 69.222 68.868 -0.056 0.000 0.905 37 T HN 0.517 nan 8.240 nan 0.000 0.516 38 Q N 1.485 121.268 119.800 -0.029 0.000 2.248 38 Q HA 0.601 4.942 4.340 0.002 0.000 0.263 38 Q C -0.475 175.632 176.000 0.179 0.000 1.007 38 Q CA -0.895 54.953 55.803 0.075 0.000 0.877 38 Q CB 1.703 30.496 28.738 0.092 0.000 1.315 38 Q HN 0.503 nan 8.270 nan 0.000 0.454 39 T N 1.188 115.846 114.554 0.173 0.000 2.861 39 T HA 0.454 4.806 4.350 0.002 0.000 0.287 39 T C -1.041 173.728 174.700 0.115 0.000 1.003 39 T CA -0.763 61.443 62.100 0.177 0.000 0.977 39 T CB 1.397 70.326 68.868 0.101 0.000 0.996 39 T HN 0.256 nan 8.240 nan 0.000 0.448 40 K N 2.711 123.155 120.400 0.073 0.000 2.323 40 K HA 0.692 5.013 4.320 0.002 0.000 0.259 40 K C -1.417 175.242 176.600 0.098 0.000 0.947 40 K CA -0.628 55.624 56.287 -0.059 0.000 0.819 40 K CB 0.700 32.925 32.500 -0.459 0.000 1.109 40 K HN 0.546 nan 8.250 nan 0.000 0.429 41 I N 5.995 126.605 120.570 0.068 0.000 2.418 41 I HA 0.422 4.593 4.170 0.002 0.000 0.287 41 I C -0.760 175.409 176.117 0.086 0.000 1.008 41 I CA -0.703 60.648 61.300 0.085 0.000 1.104 41 I CB 1.491 39.510 38.000 0.032 0.000 1.264 41 I HN 0.477 nan 8.210 nan 0.000 0.438 42 I N 6.869 127.527 120.570 0.145 0.000 2.447 42 I HA 0.397 4.568 4.170 0.002 0.000 0.287 42 I C -0.778 175.380 176.117 0.070 0.000 1.023 42 I CA -0.842 60.540 61.300 0.136 0.000 1.083 42 I CB 2.123 40.270 38.000 0.245 0.000 1.245 42 I HN 0.144 nan 8.210 nan 0.000 0.434 43 V N 6.163 126.071 119.914 -0.010 0.000 2.384 43 V HA 0.421 4.543 4.120 0.002 0.000 0.287 43 V C -0.281 175.700 176.094 -0.189 0.000 1.020 43 V CA -0.519 61.738 62.300 -0.072 0.000 0.850 43 V CB 1.522 33.303 31.823 -0.069 0.000 0.987 43 V HN 0.774 nan 8.190 nan 0.000 0.436 44 Q N 3.213 122.861 119.800 -0.254 0.000 2.290 44 Q HA 0.513 4.854 4.340 0.002 0.000 0.269 44 Q C -1.923 173.902 176.000 -0.290 0.000 1.016 44 Q CA -0.543 54.957 55.803 -0.505 0.000 0.754 44 Q CB 2.111 30.413 28.738 -0.726 0.000 1.247 44 Q HN 0.770 nan 8.270 nan 0.000 0.451 45 D N 3.240 123.493 120.400 -0.244 0.000 2.473 45 D HA 0.519 5.160 4.640 0.002 0.000 0.253 45 D C 0.527 176.774 176.300 -0.089 0.000 1.233 45 D CA 1.097 55.021 54.000 -0.127 0.000 0.908 45 D CB 1.145 41.891 40.800 -0.089 0.000 1.170 45 D HN 0.860 nan 8.370 nan 0.000 0.558 46 G N 4.261 113.035 108.800 -0.043 0.000 2.565 46 G HA2 -0.324 3.637 3.960 0.002 0.000 0.295 46 G HA3 -0.324 3.637 3.960 0.002 0.000 0.295 46 G C 0.649 175.607 174.900 0.098 0.000 1.165 46 G CA 0.399 45.518 45.100 0.031 0.000 0.977 46 G HN 0.555 nan 8.290 nan 0.000 0.546 47 D N 2.057 122.542 120.400 0.141 0.000 2.340 47 D HA 0.067 4.709 4.640 0.002 0.000 0.220 47 D C 0.539 176.978 176.300 0.231 0.000 1.039 47 D CA 0.244 54.397 54.000 0.255 0.000 0.866 47 D CB -0.090 40.843 40.800 0.221 0.000 0.913 47 D HN 0.287 nan 8.370 nan 0.000 0.523 48 N N 0.819 119.549 118.700 0.051 0.000 2.426 48 N HA 0.216 4.958 4.740 0.002 0.000 0.275 48 N C -0.816 174.592 175.510 -0.170 0.000 1.019 48 N CA -0.115 52.924 53.050 -0.019 0.000 0.941 48 N CB 1.029 39.481 38.487 -0.058 0.000 1.123 48 N HN -0.129 nan 8.380 nan 0.000 0.486 49 F N 1.031 120.744 119.950 -0.396 0.000 2.482 49 F HA 0.392 4.920 4.527 0.002 0.000 0.331 49 F C 0.567 176.077 175.800 -0.483 0.000 1.115 49 F CA -0.689 56.999 58.000 -0.519 0.000 0.955 49 F CB 1.821 40.204 39.000 -1.028 0.000 1.136 49 F HN 0.013 nan 8.300 nan 0.000 0.452 50 K N 2.287 122.603 120.400 -0.140 0.000 2.394 50 K HA 0.510 4.831 4.320 0.002 0.000 0.260 50 K C -0.669 175.899 176.600 -0.052 0.000 0.967 50 K CA -0.642 55.578 56.287 -0.111 0.000 0.855 50 K CB 1.831 34.278 32.500 -0.089 0.000 1.101 50 K HN 0.724 nan 8.250 nan 0.000 0.433 51 T N 0.026 114.556 114.554 -0.039 0.000 2.887 51 T HA 0.543 4.894 4.350 0.002 0.000 0.288 51 T C -0.604 174.086 174.700 -0.016 0.000 1.021 51 T CA -1.013 61.087 62.100 0.000 0.000 1.000 51 T CB 1.728 70.618 68.868 0.037 0.000 1.034 51 T HN 0.338 nan 8.240 nan 0.000 0.467 52 K N 1.513 121.907 120.400 -0.009 0.000 2.507 52 K HA 0.532 4.853 4.320 0.002 0.000 0.251 52 K C -1.189 175.415 176.600 0.007 0.000 0.943 52 K CA -0.776 55.508 56.287 -0.005 0.000 0.794 52 K CB 2.374 34.874 32.500 -0.001 0.000 1.188 52 K HN 0.682 nan 8.250 nan 0.000 0.428 53 T N 2.534 117.110 114.554 0.036 0.000 2.893 53 T HA 0.310 4.661 4.350 0.002 0.000 0.324 53 T C -0.605 174.144 174.700 0.082 0.000 1.082 53 T CA -0.905 61.223 62.100 0.047 0.000 0.983 53 T CB 0.189 69.095 68.868 0.063 0.000 1.005 53 T HN 0.372 nan 8.240 nan 0.000 0.475 54 N N 2.400 121.141 118.700 0.069 0.000 2.443 54 N HA 0.657 5.399 4.740 0.002 0.000 0.295 54 N C -0.226 175.333 175.510 0.081 0.000 1.076 54 N CA -0.552 52.540 53.050 0.069 0.000 0.919 54 N CB 2.009 40.527 38.487 0.052 0.000 1.176 54 N HN 0.684 nan 8.380 nan 0.000 0.487 55 S N -1.651 114.102 115.700 0.088 0.000 2.685 55 S HA 0.366 4.837 4.470 0.002 0.000 0.282 55 S C 0.892 175.555 174.600 0.105 0.000 1.159 55 S CA -0.542 57.718 58.200 0.099 0.000 0.833 55 S CB 0.906 64.189 63.200 0.138 0.000 1.151 55 S HN 0.493 nan 8.310 nan 0.000 0.485 56 T N -1.313 113.309 114.554 0.112 0.000 3.035 56 T HA 0.016 4.367 4.350 0.002 0.000 0.268 56 T C 1.204 176.016 174.700 0.186 0.000 1.109 56 T CA 0.917 63.086 62.100 0.114 0.000 1.119 56 T CB -0.571 68.350 68.868 0.088 0.000 0.900 56 T HN 0.523 nan 8.240 nan 0.000 0.503 57 F N 1.969 121.941 119.950 0.036 0.000 2.164 57 F HA 0.527 5.055 4.527 0.002 0.000 0.287 57 F C 0.941 176.772 175.800 0.051 0.000 1.086 57 F CA -0.301 57.723 58.000 0.040 0.000 1.249 57 F CB 0.201 39.227 39.000 0.044 0.000 1.059 57 F HN 0.003 nan 8.300 nan 0.000 0.490 58 R N -0.317 120.156 120.500 -0.044 0.000 2.710 58 R HA 0.357 4.698 4.340 0.002 0.000 0.270 58 R C -1.764 174.545 176.300 0.015 0.000 1.021 58 R CA -0.612 55.390 56.100 -0.164 0.000 0.889 58 R CB 1.528 31.601 30.300 -0.377 0.000 1.243 58 R HN 0.167 nan 8.270 nan 0.000 0.464 59 N N 0.641 119.360 118.700 0.032 0.000 2.335 59 N HA 0.352 5.093 4.740 0.002 0.000 0.304 59 N C -1.925 173.686 175.510 0.168 0.000 1.135 59 N CA -0.608 52.493 53.050 0.085 0.000 0.817 59 N CB 1.919 40.433 38.487 0.045 0.000 1.294 59 N HN 0.297 nan 8.380 nan 0.000 0.497 60 Y N 1.163 121.479 120.300 0.026 0.000 2.329 60 Y HA 0.318 4.869 4.550 0.002 0.000 0.328 60 Y C -1.488 174.437 175.900 0.041 0.000 0.992 60 Y CA -0.886 57.239 58.100 0.042 0.000 1.151 60 Y CB 0.882 39.378 38.460 0.061 0.000 1.150 60 Y HN 0.517 nan 8.280 nan 0.000 0.450 61 D N 4.692 124.883 120.400 -0.348 0.000 2.163 61 D HA 0.586 5.227 4.640 0.002 0.000 0.248 61 D C -1.536 174.540 176.300 -0.373 0.000 1.035 61 D CA -0.131 53.719 54.000 -0.249 0.000 0.872 61 D CB 2.048 42.760 40.800 -0.147 0.000 1.183 61 D HN 0.462 nan 8.370 nan 0.000 0.445 62 L N 1.960 123.088 121.223 -0.159 0.000 2.614 62 L HA 0.373 4.715 4.340 0.002 0.000 0.264 62 L C -1.942 174.946 176.870 0.030 0.000 0.940 62 L CA -0.469 54.355 54.840 -0.027 0.000 0.903 62 L CB 2.023 44.161 42.059 0.132 0.000 1.306 62 L HN 0.162 nan 8.230 nan 0.000 0.410 63 D N 4.731 125.112 120.400 -0.032 0.000 2.350 63 D HA 0.774 5.415 4.640 0.002 0.000 0.245 63 D C -0.998 175.199 176.300 -0.173 0.000 1.036 63 D CA 0.446 54.359 54.000 -0.145 0.000 0.848 63 D CB 1.777 42.493 40.800 -0.141 0.000 1.307 63 D HN 0.331 nan 8.370 nan 0.000 0.469 64 F N -2.035 117.808 119.950 -0.179 0.000 2.693 64 F HA 0.613 5.141 4.527 0.002 0.000 0.309 64 F C -0.960 174.796 175.800 -0.074 0.000 1.129 64 F CA -0.996 56.808 58.000 -0.327 0.000 0.948 64 F CB 1.152 40.012 39.000 -0.235 0.000 1.315 64 F HN -0.031 nan 8.300 nan 0.000 0.447 65 T N 1.999 116.649 114.554 0.160 0.000 2.807 65 T HA 0.536 4.887 4.350 0.002 0.000 0.279 65 T C -0.469 174.397 174.700 0.277 0.000 0.993 65 T CA -0.652 61.562 62.100 0.190 0.000 0.970 65 T CB 1.682 70.609 68.868 0.098 0.000 0.950 65 T HN 0.643 nan 8.240 nan 0.000 0.441 66 V N 3.010 123.103 119.914 0.298 0.000 2.694 66 V HA 0.317 4.438 4.120 0.002 0.000 0.306 66 V C 1.618 177.789 176.094 0.128 0.000 1.054 66 V CA 1.397 63.803 62.300 0.176 0.000 1.161 66 V CB 0.235 32.154 31.823 0.159 0.000 0.916 66 V HN 1.281 nan 8.190 nan 0.000 0.490 67 G N 3.544 112.383 108.800 0.065 0.000 2.148 67 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 67 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 67 G C -0.068 174.876 174.900 0.074 0.000 0.981 67 G CA 0.075 45.211 45.100 0.059 0.000 0.670 67 G HN 0.902 nan 8.290 nan 0.000 0.528 68 V N 0.935 120.915 119.914 0.110 0.000 2.376 68 V HA 0.433 4.555 4.120 0.002 0.000 0.287 68 V C 0.468 176.674 176.094 0.186 0.000 1.015 68 V CA -0.755 61.620 62.300 0.124 0.000 0.834 68 V CB 1.666 33.563 31.823 0.123 0.000 1.001 68 V HN 0.461 nan 8.190 nan 0.000 0.428 69 E N 4.936 125.206 120.200 0.116 0.000 2.384 69 E HA 0.364 4.715 4.350 0.002 0.000 0.266 69 E C -1.052 175.653 176.600 0.174 0.000 1.012 69 E CA -0.167 56.277 56.400 0.073 0.000 0.901 69 E CB 0.628 30.323 29.700 -0.008 0.000 0.967 69 E HN 0.569 nan 8.360 nan 0.000 0.435 70 F N 0.624 120.555 119.950 -0.033 0.000 2.643 70 F HA 0.470 4.998 4.527 0.002 0.000 0.314 70 F C -1.355 174.412 175.800 -0.055 0.000 1.096 70 F CA -1.554 56.435 58.000 -0.019 0.000 0.953 70 F CB 0.834 39.841 39.000 0.012 0.000 1.345 70 F HN 0.190 nan 8.300 nan 0.000 0.468 71 D N 0.887 121.291 120.400 0.006 0.000 2.249 71 D HA 0.302 4.943 4.640 0.002 0.000 0.246 71 D C -1.033 175.063 176.300 -0.341 0.000 1.114 71 D CA -0.291 53.593 54.000 -0.194 0.000 0.854 71 D CB 1.447 42.208 40.800 -0.067 0.000 1.132 71 D HN 0.660 nan 8.370 nan 0.000 0.461 72 E N 1.962 121.890 120.200 -0.453 0.000 2.183 72 E HA 0.196 4.547 4.350 0.002 0.000 0.271 72 E C -0.912 175.437 176.600 -0.418 0.000 0.919 72 E CA -0.917 55.295 56.400 -0.312 0.000 0.781 72 E CB 0.658 30.289 29.700 -0.115 0.000 1.140 72 E HN 0.518 nan 8.360 nan 0.000 0.402 73 H N 3.288 122.449 119.070 0.152 0.000 2.638 73 H HA 0.150 4.707 4.556 0.002 0.000 0.317 73 H C -0.263 175.176 175.328 0.184 0.000 1.006 73 H CA -0.549 55.572 56.048 0.121 0.000 1.222 73 H CB 1.250 31.070 29.762 0.097 0.000 1.419 73 H HN 0.453 nan 8.280 nan 0.000 0.489 74 T N 0.656 115.337 114.554 0.213 0.000 3.607 74 T HA 0.044 4.395 4.350 0.002 0.000 0.225 74 T C 0.595 175.392 174.700 0.160 0.000 0.904 74 T CA -1.009 61.214 62.100 0.205 0.000 0.962 74 T CB -0.721 68.188 68.868 0.069 0.000 1.221 74 T HN 0.504 nan 8.240 nan 0.000 0.641 75 K N 0.471 121.019 120.400 0.247 0.000 2.448 75 K HA 0.369 4.691 4.320 0.002 0.000 0.278 75 K C 1.218 177.919 176.600 0.168 0.000 1.009 75 K CA 0.279 56.672 56.287 0.176 0.000 0.995 75 K CB 0.065 32.668 32.500 0.172 0.000 0.917 75 K HN 0.450 nan 8.250 nan 0.000 0.481 76 G N 1.429 110.274 108.800 0.074 0.000 2.176 76 G HA2 -0.240 3.721 3.960 0.002 0.000 0.253 76 G HA3 -0.240 3.721 3.960 0.002 0.000 0.253 76 G C -0.128 174.762 174.900 -0.017 0.000 0.979 76 G CA 0.367 45.485 45.100 0.029 0.000 0.641 76 G HN 0.483 nan 8.290 nan 0.000 0.530 77 L N 0.098 121.292 121.223 -0.048 0.000 2.726 77 L HA 0.479 4.820 4.340 0.002 0.000 0.220 77 L C 1.770 178.607 176.870 -0.055 0.000 1.692 77 L CA 0.840 55.627 54.840 -0.088 0.000 2.831 77 L CB -0.418 41.523 42.059 -0.197 0.000 2.626 77 L HN 0.058 nan 8.230 nan 0.000 0.786 78 D N -0.405 119.955 120.400 -0.066 0.000 2.340 78 D HA 0.087 4.729 4.640 0.002 0.000 0.220 78 D C 1.185 177.478 176.300 -0.011 0.000 1.039 78 D CA 0.780 54.752 54.000 -0.047 0.000 0.866 78 D CB -0.099 40.657 40.800 -0.072 0.000 0.913 78 D HN 0.602 nan 8.370 nan 0.000 0.523 79 G N 0.958 109.766 108.800 0.013 0.000 2.283 79 G HA2 -0.350 3.611 3.960 0.002 0.000 0.280 79 G HA3 -0.350 3.611 3.960 0.002 0.000 0.280 79 G C 0.191 175.121 174.900 0.050 0.000 1.029 79 G CA 0.268 45.396 45.100 0.047 0.000 0.840 79 G HN 0.434 nan 8.290 nan 0.000 0.505 80 R N -0.746 119.777 120.500 0.038 0.000 2.608 80 R HA 0.475 4.817 4.340 0.002 0.000 0.255 80 R C -0.107 176.227 176.300 0.056 0.000 1.086 80 R CA -0.867 55.252 56.100 0.033 0.000 1.125 80 R CB 0.529 30.829 30.300 0.001 0.000 1.193 80 R HN 0.186 nan 8.270 nan 0.000 0.553 81 N N 0.778 119.504 118.700 0.042 0.000 2.372 81 N HA 0.337 5.078 4.740 0.002 0.000 0.291 81 N C -0.991 174.498 175.510 -0.034 0.000 1.024 81 N CA -0.309 52.760 53.050 0.032 0.000 0.873 81 N CB 2.172 40.713 38.487 0.089 0.000 1.206 81 N HN 0.290 nan 8.380 nan 0.000 0.486 82 V N -0.550 119.306 119.914 -0.098 0.000 3.078 82 V HA 0.612 4.733 4.120 0.002 0.000 0.311 82 V C -0.544 175.430 176.094 -0.200 0.000 1.138 82 V CA -1.069 61.156 62.300 -0.126 0.000 1.007 82 V CB 2.137 33.888 31.823 -0.120 0.000 1.045 82 V HN 0.328 nan 8.190 nan 0.000 0.432 83 K N 1.504 121.786 120.400 -0.196 0.000 2.281 83 K HA 0.676 4.997 4.320 0.002 0.000 0.272 83 K C -0.361 176.041 176.600 -0.330 0.000 1.048 83 K CA -0.058 56.082 56.287 -0.244 0.000 0.898 83 K CB 1.501 33.908 32.500 -0.153 0.000 1.128 83 K HN 0.922 nan 8.250 nan 0.000 0.460 84 T N 3.075 117.297 114.554 -0.553 0.000 2.867 84 T HA 0.552 4.903 4.350 0.002 0.000 0.282 84 T C -1.127 173.239 174.700 -0.558 0.000 1.000 84 T CA -0.669 61.041 62.100 -0.651 0.000 1.042 84 T CB 0.819 69.092 68.868 -0.991 0.000 0.973 84 T HN 0.253 nan 8.240 nan 0.000 0.465 85 L N 3.668 124.650 121.223 -0.403 0.000 2.436 85 L HA 0.698 5.039 4.340 0.002 0.000 0.268 85 L C -1.449 175.199 176.870 -0.371 0.000 0.974 85 L CA -0.620 54.055 54.840 -0.275 0.000 0.826 85 L CB 1.916 43.860 42.059 -0.191 0.000 1.291 85 L HN 0.471 nan 8.230 nan 0.000 0.406 86 V N 3.266 122.972 119.914 -0.347 0.000 2.448 86 V HA 0.835 4.956 4.120 0.002 0.000 0.295 86 V C -0.045 175.845 176.094 -0.340 0.000 1.025 86 V CA -0.129 61.860 62.300 -0.519 0.000 0.859 86 V CB 1.543 32.891 31.823 -0.791 0.000 0.988 86 V HN 0.904 nan 8.190 nan 0.000 0.431 87 T N 0.092 114.440 114.554 -0.344 0.000 2.896 87 T HA 0.644 4.995 4.350 0.002 0.000 0.297 87 T C -1.171 173.403 174.700 -0.210 0.000 1.108 87 T CA -0.784 61.192 62.100 -0.206 0.000 1.004 87 T CB 1.483 70.293 68.868 -0.098 0.000 1.159 87 T HN 0.436 nan 8.240 nan 0.000 0.499 88 W N 0.721 122.032 121.300 0.018 0.000 2.365 88 W HA 0.582 5.243 4.660 0.002 0.000 0.316 88 W C 0.602 177.126 176.519 0.009 0.000 1.164 88 W CA -0.358 57.008 57.345 0.035 0.000 1.204 88 W CB 0.959 30.459 29.460 0.068 0.000 1.213 88 W HN 0.810 nan 8.180 nan 0.000 0.539 89 E N 2.775 123.152 120.200 0.295 0.000 2.675 89 E HA 0.415 4.766 4.350 0.002 0.000 0.236 89 E C 0.702 177.391 176.600 0.148 0.000 1.059 89 E CA 0.323 56.810 56.400 0.144 0.000 0.775 89 E CB 0.029 29.767 29.700 0.063 0.000 1.356 89 E HN 0.661 nan 8.360 nan 0.000 0.403 90 G N 4.641 113.516 108.800 0.125 0.000 2.543 90 G HA2 -0.428 3.533 3.960 0.002 0.000 0.286 90 G HA3 -0.428 3.533 3.960 0.002 0.000 0.286 90 G C 0.378 175.327 174.900 0.082 0.000 1.153 90 G CA 0.457 45.592 45.100 0.058 0.000 0.968 90 G HN 0.723 nan 8.290 nan 0.000 0.544 91 N N -0.037 118.719 118.700 0.092 0.000 2.389 91 N HA 0.452 5.193 4.740 0.002 0.000 0.260 91 N C -0.098 175.680 175.510 0.446 0.000 1.191 91 N CA 0.656 53.789 53.050 0.139 0.000 0.885 91 N CB 0.852 39.358 38.487 0.031 0.000 1.162 91 N HN 0.550 nan 8.380 nan 0.000 0.512 92 T N 0.863 115.683 114.554 0.444 0.000 2.771 92 T HA 0.282 4.633 4.350 0.002 0.000 0.281 92 T C -0.693 174.239 174.700 0.388 0.000 0.982 92 T CA -0.573 61.761 62.100 0.390 0.000 0.978 92 T CB 1.627 70.576 68.868 0.134 0.000 0.930 92 T HN 0.116 nan 8.240 nan 0.000 0.447 93 L N 5.120 126.477 121.223 0.224 0.000 2.278 93 L HA 0.512 4.853 4.340 0.002 0.000 0.287 93 L C -0.728 176.074 176.870 -0.113 0.000 1.072 93 L CA -0.086 54.639 54.840 -0.193 0.000 0.819 93 L CB 0.515 42.396 42.059 -0.297 0.000 1.176 93 L HN 0.434 nan 8.230 nan 0.000 0.435 94 V N 4.893 124.656 119.914 -0.253 0.000 2.459 94 V HA 0.412 4.533 4.120 0.002 0.000 0.295 94 V C -0.438 175.316 176.094 -0.567 0.000 1.029 94 V CA -0.628 61.503 62.300 -0.282 0.000 0.874 94 V CB 1.593 33.326 31.823 -0.150 0.000 0.985 94 V HN 0.910 nan 8.190 nan 0.000 0.438 95 C N 6.300 125.113 119.300 -0.813 0.000 2.369 95 C HA 0.829 5.290 4.460 0.002 0.000 0.322 95 C C -0.468 174.132 174.990 -0.650 0.000 1.258 95 C CA -0.237 58.166 59.018 -1.024 0.000 1.487 95 C CB 0.691 27.193 27.740 -2.063 0.000 2.165 95 C HN 0.698 nan 8.230 nan 0.000 0.483 96 V N 6.803 126.441 119.914 -0.459 0.000 2.459 96 V HA 0.471 4.593 4.120 0.002 0.000 0.295 96 V C -0.350 175.565 176.094 -0.299 0.000 1.029 96 V CA -0.251 61.865 62.300 -0.306 0.000 0.874 96 V CB 1.735 33.430 31.823 -0.213 0.000 0.985 96 V HN 0.880 nan 8.190 nan 0.000 0.438 97 Q N 3.779 123.446 119.800 -0.222 0.000 2.394 97 Q HA 0.443 4.784 4.340 0.002 0.000 0.259 97 Q C -1.026 174.891 176.000 -0.138 0.000 1.021 97 Q CA -0.683 55.005 55.803 -0.193 0.000 0.805 97 Q CB 1.741 30.404 28.738 -0.124 0.000 1.226 97 Q HN 0.574 nan 8.270 nan 0.000 0.476 98 K N 1.186 121.499 120.400 -0.144 0.000 2.205 98 K HA 0.757 5.078 4.320 0.002 0.000 0.279 98 K C 0.226 176.774 176.600 -0.088 0.000 1.027 98 K CA -0.182 56.043 56.287 -0.104 0.000 0.932 98 K CB 1.481 33.922 32.500 -0.100 0.000 1.032 98 K HN 0.694 nan 8.250 nan 0.000 0.466 99 G N 0.546 109.308 108.800 -0.064 0.000 2.498 99 G HA2 -0.065 3.896 3.960 0.002 0.000 0.181 99 G HA3 -0.065 3.896 3.960 0.002 0.000 0.181 99 G C -0.207 174.670 174.900 -0.039 0.000 1.169 99 G CA -0.488 44.582 45.100 -0.050 0.000 0.992 99 G HN 0.455 nan 8.290 nan 0.000 0.490 100 E N 0.185 120.366 120.200 -0.033 0.000 2.072 100 E HA -0.003 4.348 4.350 0.002 0.000 0.191 100 E C 0.370 176.952 176.600 -0.030 0.000 0.985 100 E CA 0.790 57.173 56.400 -0.028 0.000 0.801 100 E CB -0.047 29.638 29.700 -0.025 0.000 0.750 100 E HN 0.215 nan 8.360 nan 0.000 0.452 101 K N 2.229 122.608 120.400 -0.035 0.000 2.322 101 K HA 0.148 4.469 4.320 0.002 0.000 0.283 101 K C 0.031 176.614 176.600 -0.028 0.000 1.042 101 K CA 0.071 56.337 56.287 -0.034 0.000 0.958 101 K CB 0.816 33.289 32.500 -0.045 0.000 0.984 101 K HN 0.120 nan 8.250 nan 0.000 0.473 102 E N 1.255 121.442 120.200 -0.022 0.000 2.349 102 E HA -0.012 4.340 4.350 0.002 0.000 0.265 102 E C 0.170 176.765 176.600 -0.008 0.000 1.064 102 E CA -0.372 56.017 56.400 -0.018 0.000 0.886 102 E CB 0.374 30.065 29.700 -0.014 0.000 1.036 102 E HN 0.464 nan 8.360 nan 0.000 0.413 103 N N 1.773 120.467 118.700 -0.010 0.000 2.727 103 N HA -0.235 4.506 4.740 0.002 0.000 0.249 103 N C -1.028 174.496 175.510 0.023 0.000 1.048 103 N CA 0.602 53.653 53.050 0.001 0.000 0.714 103 N CB -0.669 37.825 38.487 0.012 0.000 0.959 103 N HN 0.400 nan 8.380 nan 0.000 0.544 104 R N 0.294 120.800 120.500 0.009 0.000 2.265 104 R HA 0.622 4.964 4.340 0.002 0.000 0.319 104 R C 0.530 176.835 176.300 0.008 0.000 1.006 104 R CA 0.261 56.385 56.100 0.040 0.000 0.880 104 R CB 0.546 30.854 30.300 0.013 0.000 1.077 104 R HN 0.365 nan 8.270 nan 0.000 0.454 105 G N 3.589 112.427 108.800 0.063 0.000 2.325 105 G HA2 0.280 4.241 3.960 0.002 0.000 0.295 105 G HA3 0.280 4.241 3.960 0.002 0.000 0.295 105 G C -2.143 172.826 174.900 0.115 0.000 1.274 105 G CA -0.478 44.593 45.100 -0.048 0.000 0.857 105 G HN 0.648 nan 8.290 nan 0.000 0.499 106 W N -0.673 120.606 121.300 -0.034 0.000 3.153 106 W HA 0.735 5.396 4.660 0.002 0.000 0.316 106 W C -1.646 174.861 176.519 -0.020 0.000 1.255 106 W CA -1.183 56.143 57.345 -0.032 0.000 1.192 106 W CB 0.986 30.408 29.460 -0.063 0.000 1.400 106 W HN 0.625 nan 8.180 nan 0.000 0.568 107 K N 1.678 122.357 120.400 0.464 0.000 2.371 107 K HA 0.478 4.799 4.320 0.002 0.000 0.251 107 K C -1.208 175.706 176.600 0.523 0.000 0.934 107 K CA -0.856 55.691 56.287 0.434 0.000 0.798 107 K CB 3.172 35.899 32.500 0.379 0.000 1.204 107 K HN 0.488 nan 8.250 nan 0.000 0.427 108 Q N 2.953 123.058 119.800 0.508 0.000 2.271 108 Q HA 0.463 4.805 4.340 0.002 0.000 0.268 108 Q C -2.078 174.170 176.000 0.413 0.000 1.021 108 Q CA -0.786 55.180 55.803 0.271 0.000 0.802 108 Q CB 1.455 30.248 28.738 0.092 0.000 1.282 108 Q HN 0.690 nan 8.270 nan 0.000 0.431 109 W N 1.922 123.296 121.300 0.123 0.000 3.118 109 W HA 0.734 5.394 4.660 0.001 0.000 0.328 109 W C -2.114 174.489 176.519 0.140 0.000 1.239 109 W CA -0.998 56.438 57.345 0.152 0.000 1.176 109 W CB 0.612 30.150 29.460 0.130 0.000 1.433 109 W HN 0.265 nan 8.180 nan 0.000 0.562 110 V N 2.621 122.722 119.914 0.311 0.000 2.532 110 V HA 0.456 4.577 4.120 0.002 0.000 0.295 110 V C -0.459 175.848 176.094 0.355 0.000 1.041 110 V CA -0.763 61.673 62.300 0.227 0.000 0.926 110 V CB 1.599 33.560 31.823 0.229 0.000 0.992 110 V HN 0.577 nan 8.190 nan 0.000 0.457 111 E N 2.908 123.325 120.200 0.362 0.000 2.316 111 E HA 0.490 4.841 4.350 0.002 0.000 0.254 111 E C 0.466 177.243 176.600 0.294 0.000 0.902 111 E CA 0.487 57.075 56.400 0.315 0.000 0.801 111 E CB 1.636 31.504 29.700 0.280 0.000 1.270 111 E HN 0.934 nan 8.360 nan 0.000 0.414 112 G N 4.517 113.454 108.800 0.227 0.000 2.561 112 G HA2 -0.336 3.625 3.960 0.002 0.000 0.289 112 G HA3 -0.336 3.625 3.960 0.002 0.000 0.289 112 G C 0.336 175.372 174.900 0.227 0.000 1.169 112 G CA 0.438 45.653 45.100 0.192 0.000 0.980 112 G HN 0.638 nan 8.290 nan 0.000 0.550 113 D N 1.619 122.143 120.400 0.207 0.000 2.460 113 D HA 0.227 4.868 4.640 0.002 0.000 0.229 113 D C 0.440 176.959 176.300 0.365 0.000 1.170 113 D CA 0.339 54.472 54.000 0.223 0.000 0.827 113 D CB -0.034 40.827 40.800 0.101 0.000 0.973 113 D HN 0.579 nan 8.370 nan 0.000 0.496 114 K N 0.468 121.097 120.400 0.380 0.000 2.316 114 K HA 0.478 4.799 4.320 0.002 0.000 0.251 114 K C -0.935 175.712 176.600 0.079 0.000 0.934 114 K CA -0.931 55.516 56.287 0.268 0.000 0.802 114 K CB 3.074 35.610 32.500 0.060 0.000 1.171 114 K HN 0.031 nan 8.250 nan 0.000 0.426 115 L N 3.346 124.404 121.223 -0.275 0.000 2.296 115 L HA 0.462 4.803 4.340 0.002 0.000 0.286 115 L C -1.579 174.969 176.870 -0.537 0.000 1.023 115 L CA -0.753 53.715 54.840 -0.619 0.000 0.812 115 L CB 0.510 41.773 42.059 -1.327 0.000 1.223 115 L HN 0.566 nan 8.230 nan 0.000 0.421 116 Y N 5.185 125.082 120.300 -0.672 0.000 2.377 116 Y HA 0.584 5.135 4.550 0.002 0.000 0.339 116 Y C -0.414 175.007 175.900 -0.797 0.000 1.011 116 Y CA -0.656 56.955 58.100 -0.814 0.000 1.093 116 Y CB 1.957 39.538 38.460 -1.466 0.000 1.201 116 Y HN 0.453 nan 8.280 nan 0.000 0.455 117 L N 3.419 124.432 121.223 -0.351 0.000 2.410 117 L HA 0.547 4.888 4.340 0.002 0.000 0.270 117 L C -1.082 175.727 176.870 -0.101 0.000 0.983 117 L CA -0.775 53.930 54.840 -0.225 0.000 0.822 117 L CB 2.038 43.971 42.059 -0.210 0.000 1.285 117 L HN 0.724 nan 8.230 nan 0.000 0.409 118 E N 5.097 125.313 120.200 0.026 0.000 2.185 118 E HA 0.524 4.875 4.350 0.002 0.000 0.261 118 E C -1.785 174.868 176.600 0.088 0.000 0.879 118 E CA -0.567 55.891 56.400 0.096 0.000 0.756 118 E CB 1.184 31.034 29.700 0.250 0.000 1.152 118 E HN 0.701 nan 8.360 nan 0.000 0.416 119 L N 3.738 124.935 121.223 -0.042 0.000 2.307 119 L HA 0.522 4.864 4.340 0.002 0.000 0.284 119 L C 0.011 176.861 176.870 -0.033 0.000 1.023 119 L CA -0.636 54.113 54.840 -0.152 0.000 0.810 119 L CB 1.829 43.449 42.059 -0.732 0.000 1.231 119 L HN 0.581 nan 8.230 nan 0.000 0.423 120 T N -1.002 113.657 114.554 0.175 0.000 2.893 120 T HA 0.630 4.982 4.350 0.002 0.000 0.291 120 T C -0.883 174.021 174.700 0.340 0.000 1.028 120 T CA -0.803 61.444 62.100 0.246 0.000 0.995 120 T CB 1.889 70.844 68.868 0.145 0.000 1.051 120 T HN 0.654 nan 8.240 nan 0.000 0.470 121 C N 2.376 121.828 119.300 0.253 0.000 2.817 121 C HA 0.745 5.206 4.460 0.002 0.000 0.385 121 C C 1.290 176.314 174.990 0.057 0.000 1.050 121 C CA 1.068 60.151 59.018 0.109 0.000 1.245 121 C CB 0.015 27.738 27.740 -0.027 0.000 1.706 121 C HN 1.790 nan 8.230 nan 0.000 0.488 122 G N 6.176 114.995 108.800 0.032 0.000 2.596 122 G HA2 -0.289 3.672 3.960 0.002 0.000 0.304 122 G HA3 -0.289 3.672 3.960 0.002 0.000 0.304 122 G C 0.571 175.491 174.900 0.033 0.000 1.189 122 G CA 1.085 46.196 45.100 0.019 0.000 0.986 122 G HN 1.298 nan 8.290 nan 0.000 0.548 123 D N 1.093 121.511 120.400 0.031 0.000 2.340 123 D HA 0.165 4.806 4.640 0.002 0.000 0.217 123 D C 0.573 176.906 176.300 0.055 0.000 1.081 123 D CA 0.500 54.522 54.000 0.037 0.000 0.842 123 D CB 0.106 40.921 40.800 0.026 0.000 0.934 123 D HN 0.394 nan 8.370 nan 0.000 0.511 124 Q N 0.488 120.334 119.800 0.075 0.000 2.256 124 Q HA 0.502 4.843 4.340 0.002 0.000 0.257 124 Q C -0.613 175.479 176.000 0.153 0.000 0.936 124 Q CA -0.799 55.069 55.803 0.108 0.000 0.903 124 Q CB 2.762 31.566 28.738 0.110 0.000 1.263 124 Q HN -0.024 nan 8.270 nan 0.000 0.440 125 V N 1.578 121.574 119.914 0.136 0.000 2.577 125 V HA 0.349 4.470 4.120 0.002 0.000 0.303 125 V C -0.489 175.671 176.094 0.110 0.000 1.042 125 V CA -0.960 61.413 62.300 0.123 0.000 0.872 125 V CB 2.070 33.952 31.823 0.099 0.000 0.998 125 V HN 0.930 nan 8.190 nan 0.000 0.423 126 C N 6.720 126.062 119.300 0.071 0.000 2.376 126 C HA 0.805 5.266 4.460 0.002 0.000 0.335 126 C C -0.052 174.944 174.990 0.010 0.000 1.229 126 C CA -0.490 58.561 59.018 0.056 0.000 1.867 126 C CB 0.744 28.514 27.740 0.051 0.000 2.319 126 C HN 0.998 nan 8.230 nan 0.000 0.515 127 R N 3.829 124.337 120.500 0.013 0.000 2.621 127 R HA 0.576 4.917 4.340 0.002 0.000 0.292 127 R C -1.107 175.152 176.300 -0.069 0.000 0.969 127 R CA -0.403 55.696 56.100 -0.002 0.000 0.887 127 R CB 1.954 32.283 30.300 0.047 0.000 1.180 127 R HN 0.776 nan 8.270 nan 0.000 0.450 128 Q N 1.317 121.050 119.800 -0.112 0.000 2.389 128 Q HA 0.574 4.915 4.340 0.002 0.000 0.277 128 Q C -1.291 174.552 176.000 -0.261 0.000 1.082 128 Q CA -1.067 54.608 55.803 -0.214 0.000 0.810 128 Q CB 3.417 32.058 28.738 -0.163 0.000 1.374 128 Q HN 0.231 nan 8.270 nan 0.000 0.422 129 V N 2.111 121.761 119.914 -0.440 0.000 2.638 129 V HA 0.604 4.726 4.120 0.002 0.000 0.306 129 V C -1.267 174.525 176.094 -0.504 0.000 1.052 129 V CA -0.648 61.357 62.300 -0.492 0.000 0.885 129 V CB 1.155 32.685 31.823 -0.490 0.000 0.999 129 V HN 0.570 nan 8.190 nan 0.000 0.424 130 F N 2.211 121.972 119.950 -0.315 0.000 2.593 130 F HA 0.760 5.288 4.527 0.002 0.000 0.320 130 F C -0.026 175.799 175.800 0.042 0.000 1.060 130 F CA -1.271 56.671 58.000 -0.097 0.000 0.940 130 F CB 1.971 40.965 39.000 -0.009 0.000 1.268 130 F HN 0.277 nan 8.300 nan 0.000 0.475 131 K N 1.514 122.085 120.400 0.285 0.000 2.182 131 K HA 0.340 4.662 4.320 0.002 0.000 0.262 131 K C -0.702 176.035 176.600 0.228 0.000 0.957 131 K CA -0.673 55.746 56.287 0.222 0.000 0.842 131 K CB 1.280 33.827 32.500 0.077 0.000 1.099 131 K HN 0.563 nan 8.250 nan 0.000 0.438 132 K N 3.244 123.674 120.400 0.049 0.000 2.350 132 K HA 0.051 4.372 4.320 0.002 0.000 0.279 132 K C -0.298 176.157 176.600 -0.241 0.000 1.027 132 K CA -0.022 55.997 56.287 -0.447 0.000 0.969 132 K CB 0.606 32.684 32.500 -0.704 0.000 0.954 132 K HN 0.509 nan 8.250 nan 0.000 0.474 133 K N 0.000 120.242 120.400 -0.264 0.000 2.780 133 K HA 0.000 4.321 4.320 0.002 0.000 0.191 133 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 133 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543