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 1opa_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 0.000 174.044 174.700 -1.094 0.000 1.109 1 T CA 0.000 60.976 62.100 -1.873 0.000 1.349 1 T CB 0.000 68.293 68.868 -0.959 0.000 0.612 2 K N 0.514 120.387 120.400 -0.879 0.000 2.685 2 K HA 0.390 4.713 4.320 0.004 0.000 0.290 2 K C -2.200 174.493 176.600 0.156 0.000 1.018 2 K CA -0.798 55.391 56.287 -0.163 0.000 0.860 2 K CB 2.251 34.750 32.500 -0.002 0.000 1.498 2 K HN 0.671 nan 8.250 nan 0.000 0.390 3 D N 1.805 122.299 120.400 0.157 0.000 2.280 3 D HA 0.176 4.819 4.640 0.004 0.000 0.243 3 D C -0.397 176.069 176.300 0.277 0.000 1.129 3 D CA 0.285 54.399 54.000 0.190 0.000 0.848 3 D CB 1.091 41.961 40.800 0.116 0.000 1.107 3 D HN 0.367 nan 8.370 nan 0.000 0.471 4 Q N 2.288 122.279 119.800 0.318 0.000 2.135 4 Q HA 0.172 4.514 4.340 0.004 0.000 0.222 4 Q C -0.395 175.867 176.000 0.437 0.000 0.808 4 Q CA -0.506 55.517 55.803 0.365 0.000 1.049 4 Q CB 0.231 29.177 28.738 0.347 0.000 1.168 4 Q HN 0.424 nan 8.270 nan 0.000 0.483 5 N N 0.978 119.864 118.700 0.311 0.000 2.416 5 N HA 0.380 5.122 4.740 0.004 0.000 0.246 5 N C 0.225 175.895 175.510 0.268 0.000 1.260 5 N CA 1.364 54.552 53.050 0.230 0.000 0.897 5 N CB 0.703 39.240 38.487 0.083 0.000 1.110 5 N HN 0.303 nan 8.380 nan 0.000 0.439 6 G N -0.676 108.200 108.800 0.127 0.000 2.353 6 G HA2 0.016 3.978 3.960 0.004 0.000 0.424 6 G HA3 0.016 3.978 3.960 0.004 0.000 0.424 6 G C -1.346 173.428 174.900 -0.209 0.000 1.320 6 G CA -0.988 43.998 45.100 -0.191 0.000 0.995 6 G HN 0.472 nan 8.290 nan 0.000 0.580 7 T N 0.757 115.080 114.554 -0.385 0.000 2.771 7 T HA 0.604 4.957 4.350 0.004 0.000 0.281 7 T C -1.029 173.442 174.700 -0.382 0.000 0.982 7 T CA 0.173 62.149 62.100 -0.208 0.000 0.978 7 T CB 0.706 69.499 68.868 -0.126 0.000 0.930 7 T HN 0.478 nan 8.240 nan 0.000 0.447 8 W N 1.826 123.120 121.300 -0.010 0.000 2.656 8 W HA 0.492 5.155 4.660 0.004 0.000 0.327 8 W C 0.097 176.722 176.519 0.176 0.000 1.041 8 W CA -0.871 56.498 57.345 0.041 0.000 1.229 8 W CB 1.100 30.509 29.460 -0.085 0.000 1.397 8 W HN 0.522 nan 8.180 nan 0.000 0.479 9 E N 3.155 123.571 120.200 0.360 0.000 2.171 9 E HA 0.322 4.674 4.350 0.004 0.000 0.271 9 E C -0.445 176.222 176.600 0.113 0.000 0.916 9 E CA -1.143 55.392 56.400 0.224 0.000 0.774 9 E CB 2.009 31.753 29.700 0.073 0.000 1.128 9 E HN 0.433 nan 8.360 nan 0.000 0.403 10 M N 3.661 123.178 119.600 -0.138 0.000 2.238 10 M HA -0.019 4.463 4.480 0.004 0.000 0.350 10 M C 0.490 176.565 176.300 -0.376 0.000 1.321 10 M CA 0.607 55.500 55.300 -0.679 0.000 1.097 10 M CB 0.490 32.639 32.600 -0.752 0.000 1.713 10 M HN 0.556 nan 8.290 nan 0.000 0.455 11 E N 2.166 122.129 120.200 -0.396 0.000 2.162 11 E HA 0.101 4.454 4.350 0.004 0.000 0.193 11 E C 0.027 176.485 176.600 -0.236 0.000 0.953 11 E CA 0.324 56.581 56.400 -0.238 0.000 0.849 11 E CB 0.731 30.321 29.700 -0.184 0.000 0.810 11 E HN 0.686 nan 8.360 nan 0.000 0.470 12 S N 0.121 115.637 115.700 -0.307 0.000 2.564 12 S HA 0.486 4.958 4.470 0.004 0.000 0.274 12 S C -1.690 172.746 174.600 -0.273 0.000 1.124 12 S CA -0.734 57.331 58.200 -0.226 0.000 0.869 12 S CB 1.375 64.472 63.200 -0.172 0.000 1.105 12 S HN 0.058 nan 8.310 nan 0.000 0.472 13 N N 2.332 120.917 118.700 -0.193 0.000 2.699 13 N HA 0.208 4.950 4.740 0.004 0.000 0.271 13 N C -1.719 173.744 175.510 -0.078 0.000 1.216 13 N CA -0.261 52.672 53.050 -0.195 0.000 0.844 13 N CB 1.640 39.972 38.487 -0.258 0.000 1.462 13 N HN 0.769 nan 8.380 nan 0.000 0.555 14 E N 2.608 122.783 120.200 -0.043 0.000 2.166 14 E HA 0.307 4.660 4.350 0.004 0.000 0.275 14 E C -0.322 176.315 176.600 0.061 0.000 0.941 14 E CA -0.303 56.105 56.400 0.012 0.000 0.784 14 E CB 0.591 30.297 29.700 0.009 0.000 1.115 14 E HN 0.539 nan 8.360 nan 0.000 0.399 15 N N 3.503 122.256 118.700 0.088 0.000 2.735 15 N HA -0.250 4.493 4.740 0.004 0.000 0.248 15 N C -0.262 175.374 175.510 0.210 0.000 1.083 15 N CA 0.616 53.738 53.050 0.120 0.000 0.703 15 N CB -1.425 37.122 38.487 0.100 0.000 1.005 15 N HN 0.582 nan 8.380 nan 0.000 0.550 16 F N 0.953 120.923 119.950 0.034 0.000 2.293 16 F HA 0.022 4.552 4.527 0.004 0.000 0.300 16 F C 2.104 177.968 175.800 0.108 0.000 1.086 16 F CA 1.757 59.801 58.000 0.072 0.000 1.375 16 F CB -0.248 38.770 39.000 0.030 0.000 1.045 16 F HN 0.399 nan 8.300 nan 0.000 0.516 17 E N -0.036 120.216 120.200 0.087 0.000 2.051 17 E HA -0.092 4.261 4.350 0.004 0.000 0.192 17 E C 2.479 179.069 176.600 -0.017 0.000 0.991 17 E CA 1.767 58.148 56.400 -0.031 0.000 0.799 17 E CB -1.070 28.629 29.700 -0.001 0.000 0.748 17 E HN 0.337 nan 8.360 nan 0.000 0.449 18 G N -0.721 108.110 108.800 0.052 0.000 2.402 18 G HA2 -0.308 3.655 3.960 0.004 0.000 0.216 18 G HA3 -0.308 3.655 3.960 0.004 0.000 0.216 18 G C 1.562 176.503 174.900 0.068 0.000 1.162 18 G CA 0.911 46.045 45.100 0.058 0.000 0.777 18 G HN 0.422 nan 8.290 nan 0.000 0.539 19 Y N 1.085 121.379 120.300 -0.010 0.000 2.145 19 Y HA -0.095 4.457 4.550 0.004 0.000 0.286 19 Y C 2.865 178.712 175.900 -0.089 0.000 1.145 19 Y CA 1.963 60.056 58.100 -0.012 0.000 1.148 19 Y CB -0.193 38.309 38.460 0.070 0.000 0.981 19 Y HN 0.153 nan 8.280 nan 0.000 0.507 20 M N -0.108 119.340 119.600 -0.253 0.000 2.159 20 M HA -0.205 4.277 4.480 0.004 0.000 0.263 20 M C 2.315 178.477 176.300 -0.230 0.000 1.063 20 M CA 1.783 56.869 55.300 -0.356 0.000 1.110 20 M CB -0.290 32.072 32.600 -0.396 0.000 1.374 20 M HN 0.156 nan 8.290 nan 0.000 0.411 21 K N 0.579 120.895 120.400 -0.141 0.000 2.057 21 K HA -0.084 4.238 4.320 0.004 0.000 0.206 21 K C 1.932 178.478 176.600 -0.089 0.000 1.050 21 K CA 1.321 57.560 56.287 -0.079 0.000 0.935 21 K CB -0.048 32.436 32.500 -0.027 0.000 0.715 21 K HN 0.278 nan 8.250 nan 0.000 0.439 22 A N 0.779 123.535 122.820 -0.107 0.000 2.070 22 A HA -0.072 4.251 4.320 0.004 0.000 0.220 22 A C 1.790 179.285 177.584 -0.149 0.000 1.159 22 A CA 0.997 52.973 52.037 -0.101 0.000 0.656 22 A CB -0.324 18.630 19.000 -0.076 0.000 0.800 22 A HN 0.295 nan 8.150 nan 0.000 0.453 23 L N -0.783 120.301 121.223 -0.232 0.000 2.591 23 L HA 0.025 4.368 4.340 0.004 0.000 0.228 23 L C -0.220 176.567 176.870 -0.139 0.000 1.133 23 L CA 0.200 54.907 54.840 -0.221 0.000 0.880 23 L CB -0.304 41.551 42.059 -0.340 0.000 1.033 23 L HN 0.359 nan 8.230 nan 0.000 0.450 24 D N 0.039 120.375 120.400 -0.107 0.000 2.907 24 D HA -0.175 4.468 4.640 0.004 0.000 0.226 24 D C 0.166 176.433 176.300 -0.054 0.000 1.141 24 D CA 0.683 54.645 54.000 -0.063 0.000 0.779 24 D CB -1.583 39.189 40.800 -0.047 0.000 1.095 24 D HN 0.285 nan 8.370 nan 0.000 0.430 25 I N 1.936 122.458 120.570 -0.079 0.000 2.634 25 I HA -0.021 4.152 4.170 0.004 0.000 0.284 25 I C 1.394 177.503 176.117 -0.013 0.000 1.124 25 I CA -0.150 61.116 61.300 -0.057 0.000 1.417 25 I CB 0.561 38.500 38.000 -0.101 0.000 1.396 25 I HN -0.003 nan 8.210 nan 0.000 0.571 26 D N 5.366 125.779 120.400 0.020 0.000 2.372 26 D HA -0.104 4.539 4.640 0.004 0.000 0.243 26 D C 0.977 177.338 176.300 0.102 0.000 1.121 26 D CA -0.311 53.730 54.000 0.069 0.000 0.898 26 D CB 1.144 41.986 40.800 0.070 0.000 1.202 26 D HN 0.527 nan 8.370 nan 0.000 0.428 27 F N 2.304 122.239 119.950 -0.025 0.000 2.085 27 F HA -0.296 4.234 4.527 0.004 0.000 0.299 27 F C 2.405 178.190 175.800 -0.024 0.000 1.096 27 F CA 2.595 60.579 58.000 -0.027 0.000 1.227 27 F CB -0.327 38.660 39.000 -0.022 0.000 0.983 27 F HN 0.547 nan 8.300 nan 0.000 0.482 28 A N -1.009 121.881 122.820 0.116 0.000 1.930 28 A HA -0.147 4.176 4.320 0.004 0.000 0.217 28 A C 2.157 179.700 177.584 -0.067 0.000 1.175 28 A CA 2.116 54.152 52.037 -0.000 0.000 0.627 28 A CB -1.324 17.723 19.000 0.079 0.000 0.815 28 A HN 0.460 nan 8.150 nan 0.000 0.443 29 T N -0.334 114.220 114.554 -0.000 0.000 2.857 29 T HA -0.089 4.263 4.350 0.004 0.000 0.266 29 T C 2.039 176.719 174.700 -0.034 0.000 1.048 29 T CA 1.239 63.367 62.100 0.047 0.000 1.139 29 T CB -0.207 68.739 68.868 0.129 0.000 0.874 29 T HN 0.488 nan 8.240 nan 0.000 0.455 30 R N 1.043 121.481 120.500 -0.104 0.000 2.073 30 R HA -0.045 4.297 4.340 0.004 0.000 0.234 30 R C 2.508 178.689 176.300 -0.198 0.000 1.134 30 R CA 1.170 57.171 56.100 -0.165 0.000 0.952 30 R CB -0.229 29.956 30.300 -0.190 0.000 0.850 30 R HN 0.193 nan 8.270 nan 0.000 0.433 31 K N 0.840 121.061 120.400 -0.299 0.000 2.063 31 K HA -0.100 4.223 4.320 0.004 0.000 0.208 31 K C 1.942 178.423 176.600 -0.198 0.000 1.048 31 K CA 1.375 57.487 56.287 -0.292 0.000 0.928 31 K CB -0.268 32.009 32.500 -0.372 0.000 0.713 31 K HN 0.152 nan 8.250 nan 0.000 0.442 32 I N -0.225 120.210 120.570 -0.225 0.000 2.233 32 I HA -0.228 3.945 4.170 0.004 0.000 0.243 32 I C 2.201 178.227 176.117 -0.153 0.000 1.093 32 I CA 1.186 62.318 61.300 -0.280 0.000 1.380 32 I CB -0.327 37.316 38.000 -0.595 0.000 1.067 32 I HN 0.103 nan 8.210 nan 0.000 0.413 33 A N 0.125 122.924 122.820 -0.035 0.000 1.930 33 A HA -0.162 4.161 4.320 0.004 0.000 0.217 33 A C 2.480 180.203 177.584 0.231 0.000 1.175 33 A CA 1.582 53.725 52.037 0.175 0.000 0.627 33 A CB -1.025 18.108 19.000 0.222 0.000 0.815 33 A HN 0.269 nan 8.150 nan 0.000 0.443 34 V N 1.380 121.378 119.914 0.140 0.000 2.720 34 V HA -0.194 3.929 4.120 0.004 0.000 0.256 34 V C 2.407 178.561 176.094 0.100 0.000 1.082 34 V CA 2.229 64.647 62.300 0.197 0.000 1.101 34 V CB -0.753 31.112 31.823 0.070 0.000 0.693 34 V HN 0.794 nan 8.190 nan 0.000 0.479 35 R N -0.748 119.774 120.500 0.037 0.000 2.334 35 R HA 0.225 4.567 4.340 0.004 0.000 0.216 35 R C 0.351 176.651 176.300 -0.000 0.000 0.905 35 R CA -0.127 55.973 56.100 0.001 0.000 1.064 35 R CB -0.190 30.093 30.300 -0.029 0.000 1.046 35 R HN 0.426 nan 8.270 nan 0.000 0.508 36 L N 2.045 123.285 121.223 0.027 0.000 2.334 36 L HA 0.295 4.638 4.340 0.004 0.000 0.277 36 L C -0.019 176.845 176.870 -0.010 0.000 1.075 36 L CA -0.724 54.130 54.840 0.023 0.000 0.804 36 L CB 1.749 43.853 42.059 0.075 0.000 1.174 36 L HN -0.050 nan 8.230 nan 0.000 0.438 37 T N 2.194 116.736 114.554 -0.019 0.000 2.884 37 T HA 0.223 4.575 4.350 0.004 0.000 0.298 37 T C -0.141 174.549 174.700 -0.017 0.000 0.998 37 T CA -0.362 61.709 62.100 -0.049 0.000 1.124 37 T CB 0.703 69.549 68.868 -0.036 0.000 0.931 37 T HN 0.480 nan 8.240 nan 0.000 0.531 38 Q N 1.287 121.064 119.800 -0.038 0.000 2.306 38 Q HA 0.520 4.863 4.340 0.004 0.000 0.265 38 Q C -0.678 175.426 176.000 0.175 0.000 1.022 38 Q CA -0.800 55.043 55.803 0.066 0.000 0.853 38 Q CB 1.951 30.730 28.738 0.070 0.000 1.327 38 Q HN 0.511 nan 8.270 nan 0.000 0.449 39 T N 1.924 116.589 114.554 0.185 0.000 2.812 39 T HA 0.365 4.718 4.350 0.004 0.000 0.282 39 T C -0.866 173.930 174.700 0.159 0.000 0.990 39 T CA -0.670 61.550 62.100 0.200 0.000 0.960 39 T CB 1.135 70.070 68.868 0.112 0.000 0.948 39 T HN 0.306 nan 8.240 nan 0.000 0.438 40 K N 3.821 124.299 120.400 0.130 0.000 2.274 40 K HA 0.625 4.947 4.320 0.004 0.000 0.262 40 K C -1.084 175.577 176.600 0.101 0.000 0.961 40 K CA -0.677 55.595 56.287 -0.026 0.000 0.833 40 K CB 0.788 33.020 32.500 -0.445 0.000 1.102 40 K HN 0.551 nan 8.250 nan 0.000 0.436 41 I N 5.820 126.437 120.570 0.078 0.000 2.404 41 I HA 0.391 4.563 4.170 0.004 0.000 0.293 41 I C -0.455 175.726 176.117 0.106 0.000 0.992 41 I CA -0.858 60.505 61.300 0.105 0.000 1.149 41 I CB 1.628 39.657 38.000 0.049 0.000 1.315 41 I HN 0.473 nan 8.210 nan 0.000 0.446 42 I N 6.458 127.127 120.570 0.166 0.000 2.466 42 I HA 0.371 4.544 4.170 0.004 0.000 0.289 42 I C -0.797 175.374 176.117 0.090 0.000 1.026 42 I CA -0.826 60.563 61.300 0.147 0.000 1.078 42 I CB 2.209 40.346 38.000 0.228 0.000 1.249 42 I HN 0.164 nan 8.210 nan 0.000 0.429 43 V N 6.299 126.222 119.914 0.014 0.000 2.357 43 V HA 0.356 4.479 4.120 0.004 0.000 0.284 43 V C -0.248 175.749 176.094 -0.162 0.000 1.018 43 V CA -0.473 61.797 62.300 -0.051 0.000 0.841 43 V CB 1.420 33.210 31.823 -0.056 0.000 0.991 43 V HN 0.739 nan 8.190 nan 0.000 0.437 44 Q N 3.535 123.195 119.800 -0.233 0.000 2.327 44 Q HA 0.487 4.830 4.340 0.004 0.000 0.270 44 Q C -1.688 174.130 176.000 -0.302 0.000 1.022 44 Q CA -0.550 54.956 55.803 -0.495 0.000 0.773 44 Q CB 1.879 30.203 28.738 -0.690 0.000 1.251 44 Q HN 0.792 nan 8.270 nan 0.000 0.457 45 D N 3.475 123.713 120.400 -0.270 0.000 2.440 45 D HA 0.502 5.145 4.640 0.004 0.000 0.252 45 D C 0.584 176.807 176.300 -0.129 0.000 1.180 45 D CA 0.925 54.833 54.000 -0.153 0.000 0.894 45 D CB 0.863 41.601 40.800 -0.104 0.000 1.111 45 D HN 0.827 nan 8.370 nan 0.000 0.544 46 G N 4.717 113.461 108.800 -0.094 0.000 2.595 46 G HA2 -0.358 3.604 3.960 0.004 0.000 0.297 46 G HA3 -0.358 3.604 3.960 0.004 0.000 0.297 46 G C 0.676 175.593 174.900 0.028 0.000 1.181 46 G CA 0.666 45.755 45.100 -0.019 0.000 0.963 46 G HN 0.627 nan 8.290 nan 0.000 0.541 47 D N 1.222 121.667 120.400 0.075 0.000 2.369 47 D HA 0.175 4.818 4.640 0.004 0.000 0.211 47 D C 0.471 176.864 176.300 0.155 0.000 1.077 47 D CA 0.098 54.220 54.000 0.203 0.000 0.842 47 D CB -0.174 40.754 40.800 0.214 0.000 0.947 47 D HN 0.405 nan 8.370 nan 0.000 0.509 48 N N 0.715 119.400 118.700 -0.026 0.000 2.426 48 N HA 0.260 5.002 4.740 0.004 0.000 0.275 48 N C -1.149 174.209 175.510 -0.253 0.000 1.019 48 N CA -0.220 52.784 53.050 -0.077 0.000 0.941 48 N CB 1.032 39.466 38.487 -0.088 0.000 1.123 48 N HN -0.008 nan 8.380 nan 0.000 0.486 49 F N 1.005 120.683 119.950 -0.453 0.000 2.495 49 F HA 0.389 4.918 4.527 0.003 0.000 0.327 49 F C 0.570 176.078 175.800 -0.487 0.000 1.103 49 F CA -0.684 56.979 58.000 -0.562 0.000 0.949 49 F CB 1.819 40.159 39.000 -1.101 0.000 1.142 49 F HN 0.033 nan 8.300 nan 0.000 0.457 50 K N 2.197 122.522 120.400 -0.126 0.000 2.450 50 K HA 0.519 4.842 4.320 0.004 0.000 0.257 50 K C -0.646 175.940 176.600 -0.023 0.000 0.953 50 K CA -0.639 55.596 56.287 -0.087 0.000 0.844 50 K CB 1.849 34.303 32.500 -0.077 0.000 1.103 50 K HN 0.732 nan 8.250 nan 0.000 0.429 51 T N -0.083 114.473 114.554 0.002 0.000 2.907 51 T HA 0.527 4.880 4.350 0.004 0.000 0.292 51 T C -0.763 173.946 174.700 0.015 0.000 1.043 51 T CA -1.075 61.045 62.100 0.034 0.000 1.003 51 T CB 1.685 70.598 68.868 0.074 0.000 1.084 51 T HN 0.188 nan 8.240 nan 0.000 0.483 52 K N 2.276 122.686 120.400 0.017 0.000 2.507 52 K HA 0.478 4.800 4.320 0.004 0.000 0.252 52 K C -1.092 175.527 176.600 0.033 0.000 0.943 52 K CA -0.645 55.654 56.287 0.020 0.000 0.808 52 K CB 2.246 34.757 32.500 0.018 0.000 1.142 52 K HN 0.779 nan 8.250 nan 0.000 0.426 53 T N 2.857 117.450 114.554 0.065 0.000 2.772 53 T HA 0.386 4.739 4.350 0.004 0.000 0.288 53 T C -0.347 174.411 174.700 0.098 0.000 0.994 53 T CA -0.769 61.374 62.100 0.071 0.000 0.951 53 T CB 0.523 69.443 68.868 0.085 0.000 0.933 53 T HN 0.295 nan 8.240 nan 0.000 0.447 54 N N 1.944 120.697 118.700 0.088 0.000 2.319 54 N HA 0.737 5.479 4.740 0.004 0.000 0.305 54 N C -0.528 175.037 175.510 0.092 0.000 1.103 54 N CA -0.652 52.449 53.050 0.084 0.000 0.815 54 N CB 2.230 40.756 38.487 0.066 0.000 1.288 54 N HN 0.722 nan 8.380 nan 0.000 0.493 55 S N -1.890 113.868 115.700 0.095 0.000 2.656 55 S HA 0.382 4.855 4.470 0.004 0.000 0.273 55 S C 0.814 175.481 174.600 0.113 0.000 1.168 55 S CA -0.390 57.874 58.200 0.107 0.000 0.817 55 S CB 0.772 64.058 63.200 0.143 0.000 1.146 55 S HN 0.484 nan 8.310 nan 0.000 0.475 56 T N -0.924 113.703 114.554 0.123 0.000 2.904 56 T HA 0.008 4.361 4.350 0.004 0.000 0.267 56 T C 1.436 176.251 174.700 0.192 0.000 1.059 56 T CA 1.028 63.202 62.100 0.122 0.000 1.137 56 T CB -0.619 68.306 68.868 0.094 0.000 0.879 56 T HN 0.504 nan 8.240 nan 0.000 0.467 57 F N 2.608 122.583 119.950 0.041 0.000 2.098 57 F HA 0.397 4.926 4.527 0.004 0.000 0.294 57 F C 1.094 176.926 175.800 0.053 0.000 1.107 57 F CA 0.105 58.131 58.000 0.044 0.000 1.234 57 F CB -0.016 39.012 39.000 0.046 0.000 1.002 57 F HN 0.089 nan 8.300 nan 0.000 0.472 58 R N -0.095 120.378 120.500 -0.045 0.000 2.663 58 R HA 0.309 4.651 4.340 0.004 0.000 0.267 58 R C -1.722 174.577 176.300 -0.001 0.000 1.038 58 R CA -0.608 55.389 56.100 -0.172 0.000 0.886 58 R CB 1.327 31.359 30.300 -0.446 0.000 1.249 58 R HN 0.190 nan 8.270 nan 0.000 0.463 59 N N 0.804 119.520 118.700 0.027 0.000 2.381 59 N HA 0.370 5.112 4.740 0.004 0.000 0.294 59 N C -1.980 173.627 175.510 0.163 0.000 1.216 59 N CA -0.617 52.485 53.050 0.087 0.000 0.803 59 N CB 1.922 40.442 38.487 0.056 0.000 1.372 59 N HN 0.333 nan 8.380 nan 0.000 0.500 60 Y N 0.981 121.297 120.300 0.026 0.000 2.322 60 Y HA 0.295 4.847 4.550 0.004 0.000 0.324 60 Y C -1.586 174.340 175.900 0.043 0.000 1.027 60 Y CA -0.837 57.287 58.100 0.040 0.000 1.179 60 Y CB 0.777 39.269 38.460 0.054 0.000 1.136 60 Y HN 0.499 nan 8.280 nan 0.000 0.449 61 D N 5.044 125.244 120.400 -0.333 0.000 2.175 61 D HA 0.527 5.170 4.640 0.004 0.000 0.248 61 D C -1.415 174.655 176.300 -0.383 0.000 1.047 61 D CA -0.011 53.844 54.000 -0.241 0.000 0.883 61 D CB 2.007 42.719 40.800 -0.147 0.000 1.180 61 D HN 0.483 nan 8.370 nan 0.000 0.438 62 L N 2.316 123.455 121.223 -0.141 0.000 2.562 62 L HA 0.345 4.687 4.340 0.004 0.000 0.266 62 L C -1.813 175.121 176.870 0.107 0.000 0.949 62 L CA -0.469 54.371 54.840 0.001 0.000 0.879 62 L CB 1.958 44.136 42.059 0.198 0.000 1.278 62 L HN 0.142 nan 8.230 nan 0.000 0.404 63 D N 4.525 124.950 120.400 0.043 0.000 2.342 63 D HA 0.804 5.446 4.640 0.004 0.000 0.243 63 D C -0.966 175.288 176.300 -0.077 0.000 1.019 63 D CA 0.405 54.367 54.000 -0.064 0.000 0.864 63 D CB 1.912 42.646 40.800 -0.110 0.000 1.315 63 D HN 0.329 nan 8.370 nan 0.000 0.468 64 F N -2.293 117.548 119.950 -0.181 0.000 2.770 64 F HA 0.584 5.113 4.527 0.003 0.000 0.313 64 F C -1.197 174.561 175.800 -0.070 0.000 1.154 64 F CA -0.975 56.823 58.000 -0.337 0.000 0.923 64 F CB 1.142 39.971 39.000 -0.285 0.000 1.301 64 F HN 0.004 nan 8.300 nan 0.000 0.449 65 T N 1.850 116.499 114.554 0.158 0.000 2.807 65 T HA 0.552 4.904 4.350 0.004 0.000 0.279 65 T C -0.630 174.247 174.700 0.295 0.000 0.993 65 T CA -0.684 61.525 62.100 0.182 0.000 0.970 65 T CB 1.794 70.715 68.868 0.088 0.000 0.950 65 T HN 0.646 nan 8.240 nan 0.000 0.441 66 V N 3.039 123.147 119.914 0.324 0.000 2.599 66 V HA 0.352 4.475 4.120 0.004 0.000 0.300 66 V C 1.603 177.793 176.094 0.159 0.000 1.034 66 V CA 1.365 63.797 62.300 0.221 0.000 1.115 66 V CB 0.209 32.166 31.823 0.225 0.000 0.934 66 V HN 1.286 nan 8.190 nan 0.000 0.485 67 G N 3.659 112.517 108.800 0.096 0.000 2.179 67 G HA2 -0.198 3.764 3.960 0.004 0.000 0.260 67 G HA3 -0.198 3.764 3.960 0.004 0.000 0.260 67 G C -0.025 174.926 174.900 0.085 0.000 0.977 67 G CA 0.033 45.181 45.100 0.079 0.000 0.641 67 G HN 0.859 nan 8.290 nan 0.000 0.533 68 V N 1.131 121.117 119.914 0.119 0.000 2.334 68 V HA 0.447 4.569 4.120 0.004 0.000 0.281 68 V C 0.562 176.770 176.094 0.190 0.000 1.016 68 V CA -0.826 61.550 62.300 0.127 0.000 0.832 68 V CB 1.660 33.554 31.823 0.118 0.000 0.999 68 V HN 0.422 nan 8.190 nan 0.000 0.439 69 E N 4.366 124.642 120.200 0.127 0.000 2.384 69 E HA 0.388 4.741 4.350 0.004 0.000 0.266 69 E C -0.987 175.738 176.600 0.209 0.000 1.012 69 E CA -0.096 56.364 56.400 0.099 0.000 0.901 69 E CB 0.638 30.347 29.700 0.015 0.000 0.967 69 E HN 0.578 nan 8.360 nan 0.000 0.435 70 F N 0.868 120.796 119.950 -0.038 0.000 2.685 70 F HA 0.445 4.974 4.527 0.003 0.000 0.315 70 F C -1.290 174.474 175.800 -0.059 0.000 1.126 70 F CA -1.419 56.562 58.000 -0.032 0.000 0.950 70 F CB 0.964 39.957 39.000 -0.011 0.000 1.360 70 F HN 0.091 nan 8.300 nan 0.000 0.469 71 D N 1.760 122.183 120.400 0.039 0.000 2.313 71 D HA 0.196 4.839 4.640 0.004 0.000 0.239 71 D C -0.899 175.255 176.300 -0.244 0.000 1.142 71 D CA 0.069 53.989 54.000 -0.134 0.000 0.847 71 D CB 1.651 42.425 40.800 -0.043 0.000 1.082 71 D HN 0.728 nan 8.370 nan 0.000 0.480 72 E N 2.158 122.159 120.200 -0.331 0.000 2.166 72 E HA 0.164 4.517 4.350 0.004 0.000 0.275 72 E C -0.804 175.672 176.600 -0.208 0.000 0.941 72 E CA -0.725 55.551 56.400 -0.207 0.000 0.784 72 E CB 0.698 30.318 29.700 -0.133 0.000 1.115 72 E HN 0.359 nan 8.360 nan 0.000 0.399 73 H N 3.192 122.347 119.070 0.141 0.000 2.581 73 H HA 0.137 4.695 4.556 0.004 0.000 0.308 73 H C -0.182 175.250 175.328 0.174 0.000 1.040 73 H CA -0.546 55.571 56.048 0.113 0.000 1.231 73 H CB 1.189 31.007 29.762 0.093 0.000 1.396 73 H HN 0.440 nan 8.280 nan 0.000 0.467 74 T N 0.948 115.644 114.554 0.238 0.000 4.099 74 T HA 0.072 4.425 4.350 0.004 0.000 0.223 74 T C 0.529 175.346 174.700 0.195 0.000 0.968 74 T CA -1.019 61.215 62.100 0.223 0.000 0.966 74 T CB -0.839 68.076 68.868 0.079 0.000 1.328 74 T HN 0.482 nan 8.240 nan 0.000 0.783 75 K N 0.474 121.037 120.400 0.273 0.000 2.412 75 K HA 0.414 4.736 4.320 0.004 0.000 0.281 75 K C 1.252 177.964 176.600 0.187 0.000 1.027 75 K CA 0.088 56.489 56.287 0.189 0.000 0.989 75 K CB 0.206 32.809 32.500 0.172 0.000 0.935 75 K HN 0.441 nan 8.250 nan 0.000 0.475 76 G N 1.691 110.544 108.800 0.089 0.000 2.199 76 G HA2 -0.263 3.700 3.960 0.004 0.000 0.254 76 G HA3 -0.263 3.700 3.960 0.004 0.000 0.254 76 G C 0.065 174.968 174.900 0.005 0.000 0.982 76 G CA 0.421 45.545 45.100 0.040 0.000 0.632 76 G HN 0.492 nan 8.290 nan 0.000 0.529 77 L N 0.358 121.578 121.223 -0.005 0.000 2.739 77 L HA 0.437 4.780 4.340 0.004 0.000 0.196 77 L C 1.987 178.835 176.870 -0.037 0.000 1.405 77 L CA 1.015 55.825 54.840 -0.050 0.000 2.722 77 L CB -0.424 41.567 42.059 -0.113 0.000 2.563 77 L HN 0.089 nan 8.230 nan 0.000 1.005 78 D N -0.510 119.863 120.400 -0.045 0.000 2.349 78 D HA 0.110 4.752 4.640 0.004 0.000 0.214 78 D C 1.261 177.558 176.300 -0.005 0.000 1.063 78 D CA 0.693 54.672 54.000 -0.036 0.000 0.847 78 D CB 0.065 40.827 40.800 -0.064 0.000 0.933 78 D HN 0.524 nan 8.370 nan 0.000 0.513 79 G N 1.140 109.953 108.800 0.022 0.000 2.283 79 G HA2 -0.357 3.605 3.960 0.004 0.000 0.280 79 G HA3 -0.357 3.605 3.960 0.004 0.000 0.280 79 G C 0.200 175.129 174.900 0.048 0.000 1.029 79 G CA 0.239 45.368 45.100 0.048 0.000 0.840 79 G HN 0.421 nan 8.290 nan 0.000 0.505 80 R N -0.661 119.866 120.500 0.046 0.000 2.549 80 R HA 0.430 4.773 4.340 0.004 0.000 0.259 80 R C -0.032 176.323 176.300 0.092 0.000 1.095 80 R CA -0.801 55.325 56.100 0.044 0.000 1.148 80 R CB 0.441 30.749 30.300 0.014 0.000 1.181 80 R HN 0.181 nan 8.270 nan 0.000 0.571 81 N N 0.937 119.688 118.700 0.085 0.000 2.408 81 N HA 0.294 5.037 4.740 0.004 0.000 0.280 81 N C -0.978 174.558 175.510 0.042 0.000 1.002 81 N CA -0.279 52.851 53.050 0.133 0.000 0.907 81 N CB 2.039 40.610 38.487 0.141 0.000 1.161 81 N HN 0.290 nan 8.380 nan 0.000 0.488 82 V N -0.701 119.209 119.914 -0.007 0.000 2.962 82 V HA 0.559 4.682 4.120 0.004 0.000 0.313 82 V C -0.307 175.695 176.094 -0.152 0.000 1.099 82 V CA -1.065 61.191 62.300 -0.075 0.000 0.971 82 V CB 2.440 34.209 31.823 -0.089 0.000 1.028 82 V HN 0.333 nan 8.190 nan 0.000 0.430 83 K N 2.038 122.340 120.400 -0.164 0.000 2.253 83 K HA 0.580 4.903 4.320 0.004 0.000 0.277 83 K C -0.499 175.906 176.600 -0.325 0.000 1.053 83 K CA -0.254 55.900 56.287 -0.222 0.000 0.892 83 K CB 1.565 33.982 32.500 -0.138 0.000 1.102 83 K HN 0.895 nan 8.250 nan 0.000 0.469 84 T N 3.522 117.741 114.554 -0.558 0.000 2.859 84 T HA 0.398 4.750 4.350 0.004 0.000 0.281 84 T C -0.713 173.662 174.700 -0.542 0.000 1.005 84 T CA -0.668 61.031 62.100 -0.668 0.000 1.025 84 T CB 1.019 69.251 68.868 -1.060 0.000 0.977 84 T HN 0.274 nan 8.240 nan 0.000 0.458 85 L N 3.661 124.650 121.223 -0.389 0.000 2.438 85 L HA 0.631 4.974 4.340 0.004 0.000 0.270 85 L C -1.544 175.125 176.870 -0.334 0.000 0.972 85 L CA -0.770 53.924 54.840 -0.243 0.000 0.831 85 L CB 1.826 43.782 42.059 -0.173 0.000 1.273 85 L HN 0.436 nan 8.230 nan 0.000 0.405 86 V N 3.696 123.430 119.914 -0.300 0.000 2.417 86 V HA 0.686 4.808 4.120 0.004 0.000 0.291 86 V C 0.313 176.234 176.094 -0.289 0.000 1.024 86 V CA -0.300 61.725 62.300 -0.458 0.000 0.861 86 V CB 1.818 33.244 31.823 -0.662 0.000 0.985 86 V HN 0.923 nan 8.190 nan 0.000 0.436 87 T N 0.182 114.553 114.554 -0.306 0.000 2.865 87 T HA 0.676 5.028 4.350 0.004 0.000 0.294 87 T C -1.238 173.336 174.700 -0.210 0.000 1.119 87 T CA -0.816 61.176 62.100 -0.181 0.000 1.007 87 T CB 1.631 70.457 68.868 -0.071 0.000 1.225 87 T HN 0.423 nan 8.240 nan 0.000 0.515 88 W N 0.517 121.836 121.300 0.030 0.000 2.469 88 W HA 0.606 5.268 4.660 0.003 0.000 0.320 88 W C 0.374 176.902 176.519 0.015 0.000 1.086 88 W CA -0.449 56.923 57.345 0.045 0.000 1.211 88 W CB 1.229 30.733 29.460 0.074 0.000 1.298 88 W HN 0.829 nan 8.180 nan 0.000 0.525 89 E N 2.948 123.318 120.200 0.283 0.000 2.593 89 E HA 0.430 4.782 4.350 0.004 0.000 0.232 89 E C 0.746 177.431 176.600 0.141 0.000 1.026 89 E CA 0.310 56.794 56.400 0.140 0.000 0.772 89 E CB 0.022 29.759 29.700 0.060 0.000 1.310 89 E HN 0.667 nan 8.360 nan 0.000 0.413 90 G N 4.701 113.575 108.800 0.123 0.000 2.543 90 G HA2 -0.436 3.526 3.960 0.004 0.000 0.286 90 G HA3 -0.436 3.526 3.960 0.004 0.000 0.286 90 G C 0.440 175.398 174.900 0.097 0.000 1.153 90 G CA 0.490 45.628 45.100 0.062 0.000 0.968 90 G HN 0.733 nan 8.290 nan 0.000 0.544 91 N N -0.365 118.396 118.700 0.101 0.000 2.238 91 N HA 0.399 5.142 4.740 0.004 0.000 0.222 91 N C 0.100 175.860 175.510 0.417 0.000 1.133 91 N CA 0.672 53.816 53.050 0.156 0.000 0.854 91 N CB 0.755 39.280 38.487 0.063 0.000 1.041 91 N HN 0.544 nan 8.380 nan 0.000 0.510 92 T N 1.140 115.922 114.554 0.380 0.000 2.799 92 T HA 0.252 4.605 4.350 0.004 0.000 0.286 92 T C -0.558 174.372 174.700 0.383 0.000 0.973 92 T CA -0.546 61.772 62.100 0.364 0.000 1.035 92 T CB 1.673 70.605 68.868 0.107 0.000 0.932 92 T HN 0.091 nan 8.240 nan 0.000 0.469 93 L N 5.223 126.577 121.223 0.220 0.000 2.281 93 L HA 0.498 4.840 4.340 0.004 0.000 0.285 93 L C -0.719 176.099 176.870 -0.087 0.000 1.074 93 L CA -0.033 54.678 54.840 -0.217 0.000 0.817 93 L CB 0.547 42.401 42.059 -0.341 0.000 1.168 93 L HN 0.424 nan 8.230 nan 0.000 0.434 94 V N 4.904 124.678 119.914 -0.234 0.000 2.495 94 V HA 0.449 4.571 4.120 0.004 0.000 0.298 94 V C -0.493 175.275 176.094 -0.543 0.000 1.031 94 V CA -0.629 61.515 62.300 -0.259 0.000 0.871 94 V CB 1.646 33.384 31.823 -0.141 0.000 0.988 94 V HN 0.916 nan 8.190 nan 0.000 0.432 95 C N 5.850 124.684 119.300 -0.778 0.000 2.441 95 C HA 0.857 5.319 4.460 0.004 0.000 0.318 95 C C -0.602 173.993 174.990 -0.658 0.000 1.222 95 C CA -0.192 58.200 59.018 -1.044 0.000 1.474 95 C CB 0.952 27.345 27.740 -2.245 0.000 2.125 95 C HN 0.708 nan 8.230 nan 0.000 0.479 96 V N 6.311 125.934 119.914 -0.485 0.000 2.540 96 V HA 0.494 4.617 4.120 0.004 0.000 0.302 96 V C -0.508 175.400 176.094 -0.310 0.000 1.035 96 V CA -0.273 61.839 62.300 -0.313 0.000 0.873 96 V CB 1.806 33.495 31.823 -0.223 0.000 0.992 96 V HN 0.888 nan 8.190 nan 0.000 0.428 97 Q N 4.251 123.914 119.800 -0.228 0.000 2.413 97 Q HA 0.405 4.747 4.340 0.004 0.000 0.258 97 Q C -0.795 175.124 176.000 -0.134 0.000 1.037 97 Q CA -0.634 55.051 55.803 -0.196 0.000 0.764 97 Q CB 1.794 30.454 28.738 -0.130 0.000 1.217 97 Q HN 0.489 nan 8.270 nan 0.000 0.490 98 K N 1.622 121.938 120.400 -0.140 0.000 2.276 98 K HA 0.648 4.971 4.320 0.004 0.000 0.283 98 K C 0.184 176.738 176.600 -0.077 0.000 1.044 98 K CA 0.037 56.265 56.287 -0.099 0.000 0.944 98 K CB 1.516 33.956 32.500 -0.099 0.000 1.012 98 K HN 0.840 nan 8.250 nan 0.000 0.472 99 G N 1.554 110.321 108.800 -0.055 0.000 2.452 99 G HA2 -0.112 3.850 3.960 0.004 0.000 0.224 99 G HA3 -0.112 3.850 3.960 0.004 0.000 0.224 99 G C 0.337 175.219 174.900 -0.031 0.000 1.208 99 G CA -0.297 44.779 45.100 -0.040 0.000 0.946 99 G HN 0.430 nan 8.290 nan 0.000 0.481 100 E N 0.295 120.479 120.200 -0.026 0.000 2.077 100 E HA 0.003 4.356 4.350 0.004 0.000 0.193 100 E C 0.800 177.385 176.600 -0.025 0.000 0.989 100 E CA 1.181 57.567 56.400 -0.023 0.000 0.800 100 E CB -0.012 29.676 29.700 -0.020 0.000 0.746 100 E HN 0.240 nan 8.360 nan 0.000 0.452 101 K N 2.225 122.608 120.400 -0.029 0.000 2.339 101 K HA 0.115 4.437 4.320 0.004 0.000 0.286 101 K C -0.212 176.374 176.600 -0.024 0.000 1.050 101 K CA 0.056 56.326 56.287 -0.029 0.000 0.956 101 K CB 0.860 33.337 32.500 -0.039 0.000 0.990 101 K HN 0.264 nan 8.250 nan 0.000 0.475 102 E N 1.351 121.540 120.200 -0.018 0.000 2.373 102 E HA -0.053 4.299 4.350 0.004 0.000 0.263 102 E C 0.319 176.917 176.600 -0.005 0.000 1.073 102 E CA -0.186 56.206 56.400 -0.014 0.000 0.894 102 E CB 0.333 30.027 29.700 -0.010 0.000 1.008 102 E HN 0.460 nan 8.360 nan 0.000 0.420 103 N N 1.727 120.423 118.700 -0.007 0.000 2.710 103 N HA -0.243 4.500 4.740 0.004 0.000 0.249 103 N C -0.870 174.653 175.510 0.022 0.000 1.059 103 N CA 0.690 53.741 53.050 0.003 0.000 0.720 103 N CB -0.719 37.776 38.487 0.014 0.000 0.983 103 N HN 0.385 nan 8.380 nan 0.000 0.544 104 R N -0.021 120.484 120.500 0.008 0.000 2.308 104 R HA 0.581 4.924 4.340 0.004 0.000 0.305 104 R C 0.667 176.972 176.300 0.009 0.000 1.053 104 R CA 0.383 56.506 56.100 0.038 0.000 0.957 104 R CB 0.461 30.768 30.300 0.013 0.000 1.022 104 R HN 0.368 nan 8.270 nan 0.000 0.461 105 G N 3.452 112.292 108.800 0.066 0.000 2.336 105 G HA2 0.242 4.204 3.960 0.004 0.000 0.286 105 G HA3 0.242 4.204 3.960 0.004 0.000 0.286 105 G C -2.107 172.874 174.900 0.134 0.000 1.269 105 G CA -0.425 44.648 45.100 -0.045 0.000 0.873 105 G HN 0.670 nan 8.290 nan 0.000 0.494 106 W N -0.810 120.468 121.300 -0.037 0.000 3.059 106 W HA 0.759 5.422 4.660 0.005 0.000 0.329 106 W C -1.684 174.821 176.519 -0.022 0.000 1.246 106 W CA -1.187 56.136 57.345 -0.036 0.000 1.190 106 W CB 1.063 30.480 29.460 -0.071 0.000 1.423 106 W HN 0.631 nan 8.180 nan 0.000 0.571 107 K N 1.710 122.381 120.400 0.452 0.000 2.443 107 K HA 0.401 4.724 4.320 0.004 0.000 0.252 107 K C -1.218 175.689 176.600 0.513 0.000 0.933 107 K CA -0.742 55.804 56.287 0.431 0.000 0.792 107 K CB 3.217 35.938 32.500 0.368 0.000 1.185 107 K HN 0.474 nan 8.250 nan 0.000 0.425 108 Q N 3.232 123.324 119.800 0.487 0.000 2.323 108 Q HA 0.530 4.872 4.340 0.004 0.000 0.271 108 Q C -1.967 174.283 176.000 0.417 0.000 1.048 108 Q CA -0.810 55.143 55.803 0.251 0.000 0.792 108 Q CB 1.445 30.211 28.738 0.047 0.000 1.280 108 Q HN 0.666 nan 8.270 nan 0.000 0.441 109 W N 1.710 123.071 121.300 0.102 0.000 3.118 109 W HA 0.727 5.390 4.660 0.004 0.000 0.328 109 W C -2.145 174.454 176.519 0.134 0.000 1.239 109 W CA -1.027 56.403 57.345 0.142 0.000 1.176 109 W CB 0.681 30.221 29.460 0.133 0.000 1.433 109 W HN 0.272 nan 8.180 nan 0.000 0.562 110 V N 2.116 122.224 119.914 0.324 0.000 2.513 110 V HA 0.405 4.528 4.120 0.004 0.000 0.299 110 V C -0.648 175.655 176.094 0.349 0.000 1.035 110 V CA -0.820 61.617 62.300 0.228 0.000 0.889 110 V CB 1.543 33.493 31.823 0.212 0.000 0.988 110 V HN 0.644 nan 8.190 nan 0.000 0.440 111 E N 3.236 123.654 120.200 0.363 0.000 2.325 111 E HA 0.533 4.886 4.350 0.004 0.000 0.248 111 E C 0.667 177.439 176.600 0.288 0.000 0.912 111 E CA 0.257 56.850 56.400 0.322 0.000 0.782 111 E CB 1.622 31.521 29.700 0.333 0.000 1.264 111 E HN 0.936 nan 8.360 nan 0.000 0.417 112 G N 4.250 113.188 108.800 0.229 0.000 2.675 112 G HA2 -0.403 3.560 3.960 0.004 0.000 0.312 112 G HA3 -0.403 3.560 3.960 0.004 0.000 0.312 112 G C 0.597 175.634 174.900 0.229 0.000 1.186 112 G CA 0.663 45.878 45.100 0.192 0.000 0.965 112 G HN 0.705 nan 8.290 nan 0.000 0.548 113 D N 1.289 121.817 120.400 0.213 0.000 2.431 113 D HA 0.232 4.874 4.640 0.004 0.000 0.213 113 D C 0.558 177.058 176.300 0.333 0.000 1.130 113 D CA 0.300 54.426 54.000 0.210 0.000 0.834 113 D CB 0.334 41.188 40.800 0.091 0.000 0.985 113 D HN 0.560 nan 8.370 nan 0.000 0.504 114 K N 0.596 121.195 120.400 0.331 0.000 2.316 114 K HA 0.518 4.840 4.320 0.004 0.000 0.251 114 K C -1.110 175.515 176.600 0.042 0.000 0.934 114 K CA -0.909 55.500 56.287 0.202 0.000 0.802 114 K CB 3.063 35.544 32.500 -0.030 0.000 1.171 114 K HN -0.026 nan 8.250 nan 0.000 0.426 115 L N 3.113 124.174 121.223 -0.271 0.000 2.322 115 L HA 0.461 4.803 4.340 0.004 0.000 0.281 115 L C -1.599 174.911 176.870 -0.600 0.000 1.014 115 L CA -0.566 53.921 54.840 -0.588 0.000 0.815 115 L CB 0.573 41.874 42.059 -1.264 0.000 1.247 115 L HN 0.510 nan 8.230 nan 0.000 0.421 116 Y N 5.324 125.218 120.300 -0.677 0.000 2.377 116 Y HA 0.645 5.198 4.550 0.004 0.000 0.339 116 Y C -0.596 174.803 175.900 -0.835 0.000 1.011 116 Y CA -0.667 56.927 58.100 -0.842 0.000 1.093 116 Y CB 1.975 39.534 38.460 -1.501 0.000 1.201 116 Y HN 0.452 nan 8.280 nan 0.000 0.455 117 L N 3.479 124.477 121.223 -0.376 0.000 2.439 117 L HA 0.496 4.839 4.340 0.004 0.000 0.270 117 L C -1.127 175.669 176.870 -0.122 0.000 0.972 117 L CA -0.727 53.967 54.840 -0.244 0.000 0.836 117 L CB 1.922 43.831 42.059 -0.251 0.000 1.255 117 L HN 0.715 nan 8.230 nan 0.000 0.404 118 E N 5.072 125.283 120.200 0.017 0.000 2.145 118 E HA 0.561 4.914 4.350 0.004 0.000 0.270 118 E C -1.622 175.024 176.600 0.076 0.000 0.906 118 E CA -0.595 55.855 56.400 0.083 0.000 0.761 118 E CB 1.080 30.927 29.700 0.244 0.000 1.116 118 E HN 0.706 nan 8.360 nan 0.000 0.408 119 L N 3.706 124.894 121.223 -0.059 0.000 2.317 119 L HA 0.521 4.864 4.340 0.004 0.000 0.281 119 L C 0.024 176.879 176.870 -0.026 0.000 1.024 119 L CA -0.651 54.100 54.840 -0.149 0.000 0.810 119 L CB 1.826 43.447 42.059 -0.729 0.000 1.240 119 L HN 0.573 nan 8.230 nan 0.000 0.427 120 T N -1.063 113.602 114.554 0.186 0.000 2.893 120 T HA 0.651 5.003 4.350 0.004 0.000 0.291 120 T C -0.918 173.980 174.700 0.331 0.000 1.028 120 T CA -0.804 61.440 62.100 0.240 0.000 0.995 120 T CB 1.849 70.801 68.868 0.141 0.000 1.051 120 T HN 0.674 nan 8.240 nan 0.000 0.470 121 C N 2.302 121.754 119.300 0.252 0.000 2.832 121 C HA 0.750 5.213 4.460 0.004 0.000 0.383 121 C C 1.263 176.293 174.990 0.067 0.000 1.046 121 C CA 1.084 60.171 59.018 0.116 0.000 1.242 121 C CB 0.154 27.888 27.740 -0.010 0.000 1.693 121 C HN 1.833 nan 8.230 nan 0.000 0.497 122 G N 6.036 114.857 108.800 0.036 0.000 2.591 122 G HA2 -0.266 3.696 3.960 0.004 0.000 0.298 122 G HA3 -0.266 3.696 3.960 0.004 0.000 0.298 122 G C 0.455 175.378 174.900 0.039 0.000 1.195 122 G CA 1.040 46.154 45.100 0.023 0.000 0.989 122 G HN 1.349 nan 8.290 nan 0.000 0.551 123 D N 0.886 121.309 120.400 0.038 0.000 2.368 123 D HA 0.178 4.820 4.640 0.004 0.000 0.218 123 D C 0.409 176.746 176.300 0.062 0.000 1.112 123 D CA 0.275 54.301 54.000 0.044 0.000 0.834 123 D CB 0.149 40.968 40.800 0.031 0.000 0.953 123 D HN 0.391 nan 8.370 nan 0.000 0.505 124 Q N 0.639 120.490 119.800 0.084 0.000 2.257 124 Q HA 0.455 4.798 4.340 0.004 0.000 0.255 124 Q C -0.500 175.593 176.000 0.155 0.000 0.920 124 Q CA -0.747 55.125 55.803 0.115 0.000 0.927 124 Q CB 2.789 31.604 28.738 0.127 0.000 1.229 124 Q HN -0.003 nan 8.270 nan 0.000 0.433 125 V N 1.684 121.676 119.914 0.131 0.000 2.540 125 V HA 0.386 4.508 4.120 0.004 0.000 0.302 125 V C -0.431 175.724 176.094 0.101 0.000 1.035 125 V CA -0.909 61.459 62.300 0.115 0.000 0.873 125 V CB 2.071 33.949 31.823 0.092 0.000 0.992 125 V HN 0.924 nan 8.190 nan 0.000 0.428 126 C N 6.908 126.237 119.300 0.048 0.000 2.345 126 C HA 0.704 5.167 4.460 0.004 0.000 0.323 126 C C -0.017 174.959 174.990 -0.022 0.000 1.276 126 C CA -0.685 58.346 59.018 0.022 0.000 1.543 126 C CB 0.430 28.164 27.740 -0.010 0.000 2.211 126 C HN 0.976 nan 8.230 nan 0.000 0.493 127 R N 4.732 125.228 120.500 -0.006 0.000 2.387 127 R HA 0.543 4.886 4.340 0.004 0.000 0.314 127 R C -0.780 175.472 176.300 -0.081 0.000 0.958 127 R CA -0.282 55.809 56.100 -0.015 0.000 0.846 127 R CB 1.547 31.869 30.300 0.037 0.000 1.147 127 R HN 0.746 nan 8.270 nan 0.000 0.447 128 Q N 1.530 121.255 119.800 -0.124 0.000 2.394 128 Q HA 0.582 4.924 4.340 0.004 0.000 0.273 128 Q C -1.104 174.762 176.000 -0.224 0.000 1.089 128 Q CA -1.069 54.609 55.803 -0.209 0.000 0.812 128 Q CB 3.313 31.943 28.738 -0.180 0.000 1.353 128 Q HN 0.257 nan 8.270 nan 0.000 0.438 129 V N 2.198 121.893 119.914 -0.365 0.000 2.709 129 V HA 0.592 4.715 4.120 0.004 0.000 0.308 129 V C -1.228 174.616 176.094 -0.417 0.000 1.062 129 V CA -0.653 61.394 62.300 -0.423 0.000 0.901 129 V CB 1.301 32.861 31.823 -0.438 0.000 1.003 129 V HN 0.590 nan 8.190 nan 0.000 0.425 130 F N 2.081 121.843 119.950 -0.313 0.000 2.611 130 F HA 0.717 5.247 4.527 0.005 0.000 0.324 130 F C 0.016 175.843 175.800 0.044 0.000 1.061 130 F CA -0.952 56.992 58.000 -0.092 0.000 0.954 130 F CB 2.121 41.113 39.000 -0.013 0.000 1.301 130 F HN 0.282 nan 8.300 nan 0.000 0.482 131 K N 1.420 122.010 120.400 0.318 0.000 2.371 131 K HA 0.368 4.691 4.320 0.004 0.000 0.251 131 K C -1.017 175.676 176.600 0.156 0.000 0.934 131 K CA -0.879 55.546 56.287 0.231 0.000 0.798 131 K CB 1.978 34.521 32.500 0.071 0.000 1.204 131 K HN 0.637 nan 8.250 nan 0.000 0.427 132 K N 3.221 123.562 120.400 -0.098 0.000 2.298 132 K HA 0.072 4.394 4.320 0.004 0.000 0.280 132 K C -0.464 175.954 176.600 -0.304 0.000 1.032 132 K CA -0.036 55.893 56.287 -0.597 0.000 0.958 132 K CB 0.940 32.899 32.500 -0.901 0.000 0.978 132 K HN 0.488 nan 8.250 nan 0.000 0.472 133 K N 0.000 120.209 120.400 -0.319 0.000 2.780 133 K HA 0.000 4.323 4.320 0.004 0.000 0.191 133 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 133 K CB 0.000 32.419 32.500 -0.134 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543