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 3l9v_1_B DATA FIRST_RESID 4 DATA SEQUENCE AEWESITPPV VDAPAVVEFF SFYCPPCYAF SQTXGVDQAI RHVLPQGSRX DATA SEQUENCE VKYHVSLLGP LGHELTRAWA LAXVXKETDV IEKAFFTAGX VEKRLHSPDD DATA SEQUENCE VRRVFXSATG ISRGEYDRSI KSPAVNDXVA LQERLFKEYG VRGTPSVYVR DATA SEQUENCE GRYHINNAAF GAFSVENFRS RYAAVVRKLL AG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.326 177.584 -0.431 0.000 1.274 4 A CA 0.000 51.637 52.037 -0.667 0.000 0.836 4 A CB 0.000 18.811 19.000 -0.315 0.000 0.831 5 E N 2.129 121.996 120.200 -0.556 0.000 2.446 5 E HA 0.825 5.175 4.350 -0.001 0.000 0.276 5 E C -1.354 175.205 176.600 -0.069 0.000 0.969 5 E CA -0.695 55.526 56.400 -0.297 0.000 0.800 5 E CB 1.850 31.324 29.700 -0.378 0.000 1.341 5 E HN 1.112 nan 8.360 nan 0.000 0.460 6 W N 1.109 122.325 121.300 -0.141 0.000 3.059 6 W HA 0.457 5.118 4.660 0.000 0.000 0.329 6 W C -1.753 174.763 176.519 -0.004 0.000 1.246 6 W CA -0.726 56.568 57.345 -0.085 0.000 1.190 6 W CB 0.219 29.628 29.460 -0.086 0.000 1.423 6 W HN 0.658 nan 8.180 nan 0.000 0.571 7 E N 0.915 121.313 120.200 0.329 0.000 2.292 7 E HA 0.552 4.901 4.350 -0.001 0.000 0.272 7 E C -0.890 176.034 176.600 0.540 0.000 0.881 7 E CA -0.909 55.635 56.400 0.240 0.000 0.754 7 E CB 2.247 32.037 29.700 0.151 0.000 1.201 7 E HN 0.195 nan 8.360 nan 0.000 0.425 8 S N 2.243 118.254 115.700 0.519 0.000 2.562 8 S HA 0.203 4.673 4.470 -0.001 0.000 0.281 8 S C 0.587 175.351 174.600 0.274 0.000 1.333 8 S CA -0.546 57.922 58.200 0.447 0.000 1.052 8 S CB -0.064 63.346 63.200 0.350 0.000 0.884 8 S HN 0.512 nan 8.310 nan 0.000 0.506 9 I N 0.429 121.125 120.570 0.210 0.000 2.488 9 I HA 0.741 4.911 4.170 -0.001 0.000 0.299 9 I C -0.153 175.988 176.117 0.040 0.000 0.984 9 I CA -0.603 60.777 61.300 0.133 0.000 1.250 9 I CB 1.721 39.804 38.000 0.138 0.000 1.389 9 I HN 0.541 nan 8.210 nan 0.000 0.488 10 T N 2.430 116.993 114.554 0.015 0.000 2.928 10 T HA 0.641 4.991 4.350 -0.001 0.000 0.296 10 T C -1.973 172.705 174.700 -0.038 0.000 1.000 10 T CA -1.043 61.050 62.100 -0.013 0.000 0.989 10 T CB 1.275 70.147 68.868 0.006 0.000 1.005 10 T HN 0.718 nan 8.240 nan 0.000 0.442 11 P HA 0.549 nan 4.420 nan 0.000 0.276 11 P C -2.885 174.352 177.300 -0.105 0.000 1.261 11 P CA -1.540 61.520 63.100 -0.067 0.000 0.800 11 P CB -0.177 31.482 31.700 -0.069 0.000 1.066 12 P HA 0.160 nan 4.420 nan 0.000 0.274 12 P C -0.724 176.454 177.300 -0.204 0.000 1.256 12 P CA -0.318 62.693 63.100 -0.148 0.000 0.795 12 P CB 0.378 32.006 31.700 -0.119 0.000 1.038 13 V N 1.710 121.461 119.914 -0.271 0.000 2.370 13 V HA 0.218 4.338 4.120 -0.001 0.000 0.279 13 V C 0.503 176.510 176.094 -0.146 0.000 1.029 13 V CA -0.662 61.457 62.300 -0.301 0.000 0.870 13 V CB 1.194 32.647 31.823 -0.616 0.000 0.984 13 V HN 0.398 nan 8.190 nan 0.000 0.451 14 V N 2.086 121.941 119.914 -0.098 0.000 2.881 14 V HA 0.463 4.583 4.120 -0.001 0.000 0.303 14 V C 0.556 176.642 176.094 -0.013 0.000 1.070 14 V CA -0.424 61.849 62.300 -0.046 0.000 1.074 14 V CB 0.821 32.623 31.823 -0.035 0.000 1.012 14 V HN 0.923 nan 8.190 nan 0.000 0.482 15 D N 0.411 120.816 120.400 0.009 0.000 2.837 15 D HA -0.169 4.471 4.640 -0.001 0.000 0.230 15 D C 0.483 176.826 176.300 0.071 0.000 1.152 15 D CA 1.424 55.445 54.000 0.035 0.000 0.736 15 D CB -1.454 39.366 40.800 0.033 0.000 1.084 15 D HN 1.436 nan 8.370 nan 0.000 0.429 16 A N 0.180 123.050 122.820 0.083 0.000 2.407 16 A HA 0.505 4.825 4.320 -0.001 0.000 0.248 16 A C -1.670 176.004 177.584 0.150 0.000 1.082 16 A CA -0.829 51.309 52.037 0.169 0.000 0.785 16 A CB 0.307 19.433 19.000 0.210 0.000 1.020 16 A HN -0.063 nan 8.150 nan 0.000 0.489 17 P HA 0.201 nan 4.420 nan 0.000 0.269 17 P C 0.946 178.316 177.300 0.116 0.000 1.217 17 P CA 0.530 63.702 63.100 0.119 0.000 0.783 17 P CB 0.582 32.343 31.700 0.102 0.000 0.898 18 A N 1.651 124.519 122.820 0.080 0.000 1.908 18 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 18 A C 0.776 178.419 177.584 0.099 0.000 1.181 18 A CA 1.648 53.732 52.037 0.078 0.000 0.627 18 A CB -0.606 18.423 19.000 0.047 0.000 0.818 18 A HN 0.410 nan 8.150 nan 0.000 0.445 19 V N -0.425 119.539 119.914 0.083 0.000 2.656 19 V HA 0.522 4.641 4.120 -0.001 0.000 0.307 19 V C -0.941 175.196 176.094 0.071 0.000 1.051 19 V CA -0.622 61.736 62.300 0.097 0.000 0.893 19 V CB 1.843 33.705 31.823 0.065 0.000 0.999 19 V HN 0.087 nan 8.190 nan 0.000 0.426 20 V N 3.499 123.480 119.914 0.111 0.000 2.588 20 V HA 0.552 4.671 4.120 -0.001 0.000 0.304 20 V C -0.452 175.684 176.094 0.071 0.000 1.042 20 V CA -0.564 61.736 62.300 0.000 0.000 0.877 20 V CB 1.960 33.762 31.823 -0.035 0.000 0.996 20 V HN 0.976 nan 8.190 nan 0.000 0.425 21 E N 3.611 123.782 120.200 -0.048 0.000 2.216 21 E HA 0.502 4.852 4.350 -0.001 0.000 0.260 21 E C -1.638 175.000 176.600 0.063 0.000 0.880 21 E CA -0.581 55.874 56.400 0.091 0.000 0.765 21 E CB 1.138 30.885 29.700 0.079 0.000 1.174 21 E HN 0.489 nan 8.360 nan 0.000 0.417 22 F N 5.237 125.328 119.950 0.234 0.000 2.427 22 F HA 0.357 4.883 4.527 -0.000 0.000 0.352 22 F C 0.121 176.050 175.800 0.216 0.000 1.100 22 F CA -0.200 57.945 58.000 0.242 0.000 1.191 22 F CB 0.457 39.577 39.000 0.201 0.000 1.128 22 F HN 0.372 nan 8.300 nan 0.000 0.533 23 F N 0.239 120.188 119.950 -0.002 0.000 2.715 23 F HA 0.790 5.317 4.527 -0.001 0.000 0.318 23 F C -1.040 174.551 175.800 -0.349 0.000 1.141 23 F CA -1.586 56.330 58.000 -0.141 0.000 0.950 23 F CB 1.464 40.350 39.000 -0.190 0.000 1.374 23 F HN 0.265 nan 8.300 nan 0.000 0.477 24 S N 0.442 115.880 115.700 -0.437 0.000 2.541 24 S HA 0.527 4.997 4.470 -0.001 0.000 0.280 24 S C -0.225 174.272 174.600 -0.172 0.000 1.112 24 S CA -0.555 57.264 58.200 -0.634 0.000 0.925 24 S CB 0.667 63.710 63.200 -0.263 0.000 1.067 24 S HN 0.573 nan 8.310 nan 0.000 0.479 25 F N 2.357 122.335 119.950 0.046 0.000 2.494 25 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 25 F C 0.964 176.749 175.800 -0.024 0.000 1.106 25 F CA 0.813 58.733 58.000 -0.134 0.000 1.452 25 F CB -0.327 38.425 39.000 -0.414 0.000 1.085 25 F HN 0.656 nan 8.300 nan 0.000 0.569 26 Y N -1.984 118.460 120.300 0.239 0.000 2.457 26 Y HA 0.169 4.718 4.550 -0.001 0.000 0.263 26 Y C 0.978 176.961 175.900 0.138 0.000 1.164 26 Y CA -0.757 57.442 58.100 0.165 0.000 1.274 26 Y CB -0.102 38.410 38.460 0.088 0.000 1.097 26 Y HN -0.077 nan 8.280 nan 0.000 0.523 27 C N 2.890 122.368 119.300 0.297 0.000 2.246 27 C HA 0.312 4.771 4.460 -0.001 0.000 0.329 27 C C -1.134 173.955 174.990 0.165 0.000 1.221 27 C CA -2.456 56.672 59.018 0.183 0.000 1.697 27 C CB 0.342 28.150 27.740 0.113 0.000 2.312 27 C HN 0.229 nan 8.230 nan 0.000 0.509 28 P HA -0.067 nan 4.420 nan 0.000 0.214 28 P C -1.601 175.702 177.300 0.005 0.000 1.163 28 P CA 2.134 65.289 63.100 0.091 0.000 0.883 28 P CB -0.745 30.991 31.700 0.059 0.000 0.788 29 P HA -0.084 nan 4.420 nan 0.000 0.218 29 P C 1.207 178.223 177.300 -0.473 0.000 1.149 29 P CA 1.144 64.055 63.100 -0.315 0.000 0.817 29 P CB -0.633 30.826 31.700 -0.402 0.000 0.785 30 C N -1.970 117.158 119.300 -0.287 0.000 2.413 30 C HA -0.179 4.281 4.460 -0.001 0.000 0.276 30 C C 2.604 177.436 174.990 -0.264 0.000 1.248 30 C CA 0.710 59.627 59.018 -0.168 0.000 1.742 30 C CB -1.983 25.856 27.740 0.164 0.000 2.017 30 C HN 0.229 nan 8.230 nan 0.000 0.481 31 Y N 2.378 122.387 120.300 -0.485 0.000 2.128 31 Y HA -0.166 4.384 4.550 -0.001 0.000 0.284 31 Y C 2.417 178.020 175.900 -0.495 0.000 1.154 31 Y CA 1.511 59.058 58.100 -0.921 0.000 1.149 31 Y CB -0.838 37.327 38.460 -0.492 0.000 0.976 31 Y HN 0.240 nan 8.280 nan 0.000 0.505 32 A N 0.021 122.593 122.820 -0.412 0.000 1.877 32 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 32 A C 2.063 179.561 177.584 -0.144 0.000 1.186 32 A CA 1.716 53.549 52.037 -0.340 0.000 0.620 32 A CB -1.394 17.511 19.000 -0.158 0.000 0.822 32 A HN 0.486 nan 8.150 nan 0.000 0.443 33 F N 0.241 119.993 119.950 -0.329 0.000 2.171 33 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 33 F C 2.951 178.588 175.800 -0.271 0.000 1.090 33 F CA 1.045 58.877 58.000 -0.281 0.000 1.293 33 F CB -0.937 37.917 39.000 -0.244 0.000 1.013 33 F HN 0.329 nan 8.300 nan 0.000 0.486 34 S N -1.359 114.261 115.700 -0.134 0.000 2.387 34 S HA -0.047 4.422 4.470 -0.001 0.000 0.221 34 S C 1.838 176.331 174.600 -0.179 0.000 1.041 34 S CA 0.640 58.758 58.200 -0.137 0.000 0.959 34 S CB 0.070 63.214 63.200 -0.094 0.000 0.843 34 S HN 0.251 nan 8.310 nan 0.000 0.488 35 Q N 0.705 120.282 119.800 -0.373 0.000 2.423 35 Q HA 0.221 4.560 4.340 -0.001 0.000 0.231 35 Q C 1.081 176.875 176.000 -0.345 0.000 0.894 35 Q CA 0.840 56.443 55.803 -0.334 0.000 0.938 35 Q CB 0.438 28.928 28.738 -0.413 0.000 1.079 35 Q HN 0.731 nan 8.270 nan 0.000 0.552 39 V N 0.472 120.239 119.914 -0.245 0.000 2.307 39 V HA -0.090 4.030 4.120 -0.001 0.000 0.245 39 V C 2.541 178.478 176.094 -0.263 0.000 1.045 39 V CA 2.353 64.417 62.300 -0.393 0.000 1.024 39 V CB -0.188 31.059 31.823 -0.961 0.000 0.651 39 V HN 0.273 nan 8.190 nan 0.000 0.449 40 D N -0.362 119.933 120.400 -0.175 0.000 2.123 40 D HA -0.228 4.412 4.640 -0.001 0.000 0.196 40 D C 2.189 178.456 176.300 -0.056 0.000 0.992 40 D CA 1.645 55.594 54.000 -0.085 0.000 0.833 40 D CB -0.235 40.535 40.800 -0.050 0.000 0.954 40 D HN 0.569 nan 8.370 nan 0.000 0.455 41 Q N 0.114 119.879 119.800 -0.058 0.000 2.119 41 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 41 Q C 1.989 177.983 176.000 -0.010 0.000 0.972 41 Q CA 1.352 57.139 55.803 -0.027 0.000 0.847 41 Q CB -0.029 28.687 28.738 -0.037 0.000 0.903 41 Q HN 0.194 nan 8.270 nan 0.000 0.433 42 A N 0.811 123.600 122.820 -0.050 0.000 1.933 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 42 A C 1.968 179.562 177.584 0.017 0.000 1.175 42 A CA 1.122 53.140 52.037 -0.032 0.000 0.628 42 A CB -0.541 18.409 19.000 -0.084 0.000 0.814 42 A HN 0.472 nan 8.150 nan 0.000 0.444 43 I N -0.909 119.653 120.570 -0.012 0.000 2.202 43 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 43 I C 2.724 178.854 176.117 0.022 0.000 1.091 43 I CA 1.283 62.587 61.300 0.007 0.000 1.368 43 I CB -0.294 37.711 38.000 0.007 0.000 1.058 43 I HN 0.265 nan 8.210 nan 0.000 0.410 44 R N -0.473 120.041 120.500 0.023 0.000 2.127 44 R HA -0.235 4.105 4.340 -0.001 0.000 0.238 44 R C 2.226 178.545 176.300 0.032 0.000 1.134 44 R CA 1.466 57.579 56.100 0.022 0.000 0.975 44 R CB -0.604 29.708 30.300 0.020 0.000 0.865 44 R HN 0.422 nan 8.270 nan 0.000 0.447 45 H N 0.116 119.169 119.070 -0.028 0.000 2.518 45 H HA -0.051 4.505 4.556 -0.001 0.000 0.289 45 H C 1.432 176.746 175.328 -0.025 0.000 1.051 45 H CA 1.363 57.395 56.048 -0.026 0.000 1.280 45 H CB 0.371 30.115 29.762 -0.030 0.000 1.380 45 H HN 0.115 nan 8.280 nan 0.000 0.566 46 V N -1.756 118.155 119.914 -0.004 0.000 3.528 46 V HA 0.263 4.383 4.120 -0.001 0.000 0.294 46 V C 0.537 176.600 176.094 -0.052 0.000 1.404 46 V CA -0.353 61.923 62.300 -0.040 0.000 1.065 46 V CB -0.470 31.355 31.823 0.004 0.000 0.904 46 V HN 0.061 nan 8.190 nan 0.000 0.435 47 L N 2.709 123.903 121.223 -0.047 0.000 2.540 47 L HA 0.257 4.596 4.340 -0.001 0.000 0.276 47 L C -1.702 175.138 176.870 -0.050 0.000 1.212 47 L CA -1.034 53.784 54.840 -0.036 0.000 0.893 47 L CB 0.048 42.092 42.059 -0.025 0.000 1.138 47 L HN 0.187 nan 8.230 nan 0.000 0.491 48 P HA -0.023 nan 4.420 nan 0.000 0.270 48 P C -0.745 176.536 177.300 -0.032 0.000 1.227 48 P CA -0.502 62.577 63.100 -0.035 0.000 0.788 48 P CB 0.371 32.059 31.700 -0.020 0.000 0.926 49 Q N 0.900 120.681 119.800 -0.032 0.000 2.286 49 Q HA 0.287 4.627 4.340 -0.001 0.000 0.290 49 Q C 1.296 177.286 176.000 -0.015 0.000 1.049 49 Q CA 1.818 57.605 55.803 -0.026 0.000 0.923 49 Q CB -0.806 27.918 28.738 -0.024 0.000 1.183 49 Q HN 0.745 nan 8.270 nan 0.000 0.383 50 G N 2.557 111.350 108.800 -0.012 0.000 2.205 50 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.261 50 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.261 50 G C 0.146 175.047 174.900 0.002 0.000 0.980 50 G CA 0.327 45.425 45.100 -0.004 0.000 0.632 50 G HN 0.683 nan 8.290 nan 0.000 0.533 51 S N 0.509 116.209 115.700 -0.001 0.000 2.592 51 S HA 0.678 5.148 4.470 -0.001 0.000 0.271 51 S C 0.630 175.234 174.600 0.006 0.000 1.326 51 S CA 0.330 58.534 58.200 0.007 0.000 1.024 51 S CB 1.254 64.458 63.200 0.006 0.000 0.921 51 S HN 0.948 nan 8.310 nan 0.000 0.527 55 K N 3.306 123.535 120.400 -0.285 0.000 2.244 55 K HA 0.765 5.085 4.320 -0.001 0.000 0.260 55 K C -1.858 174.718 176.600 -0.039 0.000 0.951 55 K CA -0.703 55.472 56.287 -0.188 0.000 0.826 55 K CB 2.120 34.541 32.500 -0.130 0.000 1.108 55 K HN 0.550 nan 8.250 nan 0.000 0.433 56 Y N 0.697 121.056 120.300 0.099 0.000 2.409 56 Y HA 0.209 4.758 4.550 -0.001 0.000 0.343 56 Y C 0.348 176.208 175.900 -0.067 0.000 0.973 56 Y CA -0.946 57.190 58.100 0.060 0.000 1.064 56 Y CB 1.146 39.405 38.460 -0.336 0.000 1.207 56 Y HN 0.512 nan 8.280 nan 0.000 0.452 57 H N 2.775 121.716 119.070 -0.215 0.000 2.562 57 H HA 0.527 5.083 4.556 -0.000 0.000 0.352 57 H C -0.794 174.416 175.328 -0.197 0.000 1.125 57 H CA -0.360 55.259 56.048 -0.714 0.000 1.379 57 H CB 1.509 30.796 29.762 -0.791 0.000 1.464 57 H HN 0.613 nan 8.280 nan 0.000 0.563 58 V N 2.179 121.660 119.914 -0.721 0.000 2.483 58 V HA 0.276 4.396 4.120 -0.001 0.000 0.295 58 V C 0.463 176.293 176.094 -0.441 0.000 1.035 58 V CA -0.529 61.569 62.300 -0.336 0.000 0.896 58 V CB 1.748 33.521 31.823 -0.084 0.000 0.986 58 V HN 0.782 nan 8.190 nan 0.000 0.447 59 S N 3.321 118.787 115.700 -0.390 0.000 2.486 59 S HA 0.040 4.510 4.470 -0.001 0.000 0.220 59 S C 1.619 175.942 174.600 -0.462 0.000 1.011 59 S CA 0.988 58.904 58.200 -0.474 0.000 0.921 59 S CB -0.179 62.534 63.200 -0.813 0.000 0.785 59 S HN 1.023 nan 8.310 nan 0.000 0.517 60 L N -0.134 120.854 121.223 -0.390 0.000 2.265 60 L HA 0.224 4.564 4.340 -0.001 0.000 0.215 60 L C 0.486 177.254 176.870 -0.170 0.000 1.117 60 L CA 1.043 55.729 54.840 -0.256 0.000 0.782 60 L CB -0.814 41.112 42.059 -0.221 0.000 0.914 60 L HN 0.116 nan 8.230 nan 0.000 0.441 61 L N 1.756 122.881 121.223 -0.163 0.000 2.276 61 L HA 0.712 5.051 4.340 -0.001 0.000 0.286 61 L C 0.689 177.389 176.870 -0.284 0.000 1.061 61 L CA 0.862 55.611 54.840 -0.152 0.000 0.807 61 L CB 0.322 42.337 42.059 -0.074 0.000 1.177 61 L HN 0.603 nan 8.230 nan 0.000 0.429 62 G N 4.777 113.295 108.800 -0.469 0.000 2.814 62 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.677 62 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.677 62 G C -2.103 172.550 174.900 -0.411 0.000 1.429 62 G CA -0.421 44.147 45.100 -0.887 0.000 0.868 62 G HN 0.517 nan 8.290 nan 0.000 0.553 63 P HA 0.025 nan 4.420 nan 0.000 0.217 63 P C 1.726 179.089 177.300 0.105 0.000 1.150 63 P CA 1.110 64.201 63.100 -0.014 0.000 0.832 63 P CB 0.064 31.794 31.700 0.050 0.000 0.787 64 L N -1.355 120.019 121.223 0.251 0.000 2.685 64 L HA 0.259 4.599 4.340 -0.001 0.000 0.233 64 L C 2.203 179.241 176.870 0.281 0.000 1.173 64 L CA -0.032 54.972 54.840 0.273 0.000 0.961 64 L CB -0.836 41.385 42.059 0.270 0.000 1.217 64 L HN 0.014 nan 8.230 nan 0.000 0.478 65 G N -0.264 108.682 108.800 0.243 0.000 2.513 65 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 65 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 65 G C 1.398 176.324 174.900 0.044 0.000 1.160 65 G CA 0.766 45.955 45.100 0.149 0.000 0.767 65 G HN 0.441 nan 8.290 nan 0.000 0.571 66 H N 0.263 119.382 119.070 0.082 0.000 2.403 66 H HA 0.032 4.588 4.556 -0.001 0.000 0.298 66 H C 2.705 178.063 175.328 0.050 0.000 1.059 66 H CA 1.427 57.507 56.048 0.054 0.000 1.363 66 H CB 0.150 29.926 29.762 0.022 0.000 1.410 66 H HN 0.383 nan 8.280 nan 0.000 0.528 67 E N 0.839 121.138 120.200 0.165 0.000 2.110 67 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 67 E C 2.412 179.017 176.600 0.007 0.000 0.988 67 E CA 0.502 56.957 56.400 0.091 0.000 0.804 67 E CB -0.115 29.641 29.700 0.093 0.000 0.745 67 E HN 0.338 nan 8.360 nan 0.000 0.458 68 L N 0.067 121.256 121.223 -0.057 0.000 2.072 68 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 68 L C 2.311 179.009 176.870 -0.287 0.000 1.079 68 L CA 1.253 55.904 54.840 -0.313 0.000 0.752 68 L CB -0.513 41.299 42.059 -0.411 0.000 0.906 68 L HN 0.164 nan 8.230 nan 0.000 0.436 69 T N -0.683 113.841 114.554 -0.050 0.000 2.720 69 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 69 T C 2.013 176.800 174.700 0.145 0.000 1.037 69 T CA 1.559 63.743 62.100 0.139 0.000 1.144 69 T CB -0.203 68.771 68.868 0.177 0.000 0.864 69 T HN 0.265 nan 8.240 nan 0.000 0.444 70 R N 0.626 121.178 120.500 0.086 0.000 2.090 70 R HA 0.091 4.431 4.340 -0.001 0.000 0.228 70 R C 2.581 178.898 176.300 0.029 0.000 1.110 70 R CA 1.109 57.243 56.100 0.057 0.000 0.973 70 R CB -0.354 29.963 30.300 0.027 0.000 0.869 70 R HN 0.350 nan 8.270 nan 0.000 0.440 71 A N 0.955 123.792 122.820 0.028 0.000 1.902 71 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 71 A C 2.002 179.735 177.584 0.248 0.000 1.181 71 A CA 1.155 53.239 52.037 0.078 0.000 0.623 71 A CB -1.185 17.858 19.000 0.071 0.000 0.818 71 A HN 0.720 nan 8.150 nan 0.000 0.443 72 W N 0.666 121.980 121.300 0.022 0.000 2.358 72 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 72 W C 2.335 178.958 176.519 0.172 0.000 1.208 72 W CA 1.700 59.132 57.345 0.145 0.000 1.274 72 W CB -0.187 29.342 29.460 0.116 0.000 1.138 72 W HN 0.440 nan 8.180 nan 0.000 0.515 73 A N 0.819 123.752 122.820 0.188 0.000 1.940 73 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 73 A C 1.905 179.481 177.584 -0.013 0.000 1.176 73 A CA 1.905 53.988 52.037 0.077 0.000 0.631 73 A CB -1.120 17.937 19.000 0.095 0.000 0.814 73 A HN 0.363 nan 8.150 nan 0.000 0.446 74 L N -0.383 120.838 121.223 -0.003 0.000 2.072 74 L HA 0.222 4.561 4.340 -0.001 0.000 0.205 74 L C 1.774 178.703 176.870 0.097 0.000 1.079 74 L CA 1.287 56.113 54.840 -0.024 0.000 0.752 74 L CB -1.049 40.874 42.059 -0.226 0.000 0.906 74 L HN 0.408 nan 8.230 nan 0.000 0.436 80 E N 0.679 120.816 120.200 -0.105 0.000 2.651 80 E HA 0.049 4.399 4.350 -0.001 0.000 0.208 80 E C 1.082 177.588 176.600 -0.156 0.000 0.997 80 E CA 0.269 56.597 56.400 -0.119 0.000 1.020 80 E CB 0.841 30.457 29.700 -0.140 0.000 1.052 80 E HN 0.350 nan 8.360 nan 0.000 0.465 81 T N -0.207 114.228 114.554 -0.198 0.000 2.788 81 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 81 T C 1.547 176.282 174.700 0.057 0.000 1.044 81 T CA 1.616 63.568 62.100 -0.247 0.000 1.139 81 T CB -0.252 68.435 68.868 -0.301 0.000 0.867 81 T HN 0.117 nan 8.240 nan 0.000 0.454 82 D N 2.987 123.411 120.400 0.040 0.000 2.103 82 D HA -0.182 4.458 4.640 -0.001 0.000 0.190 82 D C 2.308 178.660 176.300 0.088 0.000 0.997 82 D CA 2.095 56.144 54.000 0.081 0.000 0.833 82 D CB -1.207 39.617 40.800 0.039 0.000 0.961 82 D HN 0.552 nan 8.370 nan 0.000 0.447 83 V N -1.504 118.421 119.914 0.018 0.000 2.453 83 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 83 V C 2.507 178.600 176.094 -0.001 0.000 1.048 83 V CA 0.860 63.154 62.300 -0.011 0.000 1.049 83 V CB -0.634 31.143 31.823 -0.076 0.000 0.672 83 V HN 0.077 nan 8.190 nan 0.000 0.457 84 I N 0.928 121.507 120.570 0.016 0.000 2.252 84 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 84 I C 2.696 179.054 176.117 0.402 0.000 1.102 84 I CA 2.069 63.435 61.300 0.110 0.000 1.385 84 I CB -1.115 36.958 38.000 0.122 0.000 1.064 84 I HN 0.563 nan 8.210 nan 0.000 0.414 85 E N 1.163 121.712 120.200 0.581 0.000 2.051 85 E HA -0.282 4.068 4.350 -0.001 0.000 0.192 85 E C 2.272 179.180 176.600 0.513 0.000 0.991 85 E CA 1.459 58.293 56.400 0.722 0.000 0.799 85 E CB 0.038 30.105 29.700 0.612 0.000 0.748 85 E HN 0.327 nan 8.360 nan 0.000 0.449 86 K N -0.016 120.590 120.400 0.342 0.000 2.057 86 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 86 K C 2.032 178.731 176.600 0.165 0.000 1.049 86 K CA 1.181 57.633 56.287 0.274 0.000 0.931 86 K CB -0.180 32.416 32.500 0.159 0.000 0.714 86 K HN 0.159 nan 8.250 nan 0.000 0.440 87 A N 0.262 123.090 122.820 0.014 0.000 1.902 87 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 87 A C 1.873 179.280 177.584 -0.295 0.000 1.181 87 A CA 1.285 53.211 52.037 -0.186 0.000 0.623 87 A CB -0.670 18.112 19.000 -0.363 0.000 0.818 87 A HN 0.356 nan 8.150 nan 0.000 0.443 88 F N -1.997 117.780 119.950 -0.287 0.000 2.293 88 F HA 0.078 4.605 4.527 -0.001 0.000 0.297 88 F C 1.876 177.465 175.800 -0.352 0.000 1.089 88 F CA 0.573 58.206 58.000 -0.612 0.000 1.377 88 F CB -0.376 37.677 39.000 -1.578 0.000 1.051 88 F HN 0.190 nan 8.300 nan 0.000 0.511 89 F N 0.294 120.366 119.950 0.204 0.000 2.146 89 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 89 F C 2.529 178.373 175.800 0.074 0.000 1.096 89 F CA 1.434 59.603 58.000 0.281 0.000 1.275 89 F CB -1.448 37.853 39.000 0.501 0.000 1.008 89 F HN -0.170 nan 8.300 nan 0.000 0.480 90 T N -0.157 114.545 114.554 0.247 0.000 2.708 90 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 90 T C 2.307 177.005 174.700 -0.003 0.000 1.037 90 T CA 1.412 63.571 62.100 0.098 0.000 1.146 90 T CB -0.694 68.209 68.868 0.060 0.000 0.865 90 T HN 0.251 nan 8.240 nan 0.000 0.435 91 A N 1.274 124.056 122.820 -0.064 0.000 1.940 91 A HA 0.253 4.573 4.320 -0.001 0.000 0.219 91 A C 1.586 179.110 177.584 -0.099 0.000 1.176 91 A CA 1.438 53.405 52.037 -0.115 0.000 0.631 91 A CB -1.058 17.821 19.000 -0.202 0.000 0.814 91 A HN 0.531 nan 8.150 nan 0.000 0.446 95 E N 1.297 121.475 120.200 -0.037 0.000 2.472 95 E HA 0.124 4.473 4.350 -0.001 0.000 0.196 95 E C -0.201 176.385 176.600 -0.023 0.000 1.033 95 E CA 0.039 56.423 56.400 -0.026 0.000 0.886 95 E CB 0.295 29.975 29.700 -0.033 0.000 0.944 95 E HN 0.416 nan 8.360 nan 0.000 0.492 96 K N 0.682 121.059 120.400 -0.039 0.000 3.148 96 K HA -0.236 4.084 4.320 -0.001 0.000 0.267 96 K C -0.015 176.531 176.600 -0.090 0.000 0.996 96 K CA 0.998 57.271 56.287 -0.023 0.000 0.737 96 K CB -2.091 30.443 32.500 0.058 0.000 1.308 96 K HN 0.436 nan 8.250 nan 0.000 0.470 97 R N -0.302 120.063 120.500 -0.225 0.000 2.727 97 R HA 0.326 4.665 4.340 -0.001 0.000 0.410 97 R C -0.089 175.921 176.300 -0.483 0.000 1.101 97 R CA -0.580 55.314 56.100 -0.343 0.000 1.045 97 R CB 0.430 30.667 30.300 -0.103 0.000 1.380 97 R HN 0.108 nan 8.270 nan 0.000 0.587 98 L N 2.586 123.458 121.223 -0.585 0.000 2.435 98 L HA 0.389 4.729 4.340 -0.001 0.000 0.253 98 L C 0.091 176.785 176.870 -0.293 0.000 1.087 98 L CA -0.538 54.108 54.840 -0.323 0.000 0.950 98 L CB 0.708 42.660 42.059 -0.178 0.000 1.304 98 L HN 0.441 nan 8.230 nan 0.000 0.453 99 H N -0.484 118.627 119.070 0.068 0.000 2.695 99 H HA 0.216 4.771 4.556 -0.001 0.000 0.267 99 H C 0.869 176.247 175.328 0.084 0.000 0.973 99 H CA 0.245 56.343 56.048 0.083 0.000 1.223 99 H CB 1.026 30.822 29.762 0.058 0.000 1.442 99 H HN 0.486 nan 8.280 nan 0.000 0.478 100 S N 0.265 116.067 115.700 0.170 0.000 2.671 100 S HA 0.337 4.807 4.470 -0.001 0.000 0.299 100 S C -2.254 172.400 174.600 0.091 0.000 1.116 100 S CA -1.424 56.850 58.200 0.123 0.000 0.912 100 S CB 2.945 66.208 63.200 0.105 0.000 1.130 100 S HN -0.265 nan 8.310 nan 0.000 0.501 101 P HA -0.035 nan 4.420 nan 0.000 0.216 101 P C 0.503 177.835 177.300 0.053 0.000 1.150 101 P CA 1.216 64.361 63.100 0.075 0.000 0.837 101 P CB -0.067 31.674 31.700 0.068 0.000 0.786 102 D N -0.770 119.651 120.400 0.035 0.000 2.144 102 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 102 D C 1.527 177.821 176.300 -0.010 0.000 0.984 102 D CA 1.026 55.026 54.000 0.001 0.000 0.834 102 D CB -0.742 40.060 40.800 0.004 0.000 0.955 102 D HN 0.152 nan 8.370 nan 0.000 0.465 103 D N 0.240 120.652 120.400 0.019 0.000 2.104 103 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 103 D C 2.340 178.658 176.300 0.030 0.000 0.994 103 D CA 0.524 54.528 54.000 0.006 0.000 0.830 103 D CB -0.345 40.459 40.800 0.006 0.000 0.959 103 D HN 0.055 nan 8.370 nan 0.000 0.452 104 V N 1.010 120.987 119.914 0.106 0.000 2.282 104 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 104 V C 2.593 178.815 176.094 0.213 0.000 1.057 104 V CA 2.060 64.523 62.300 0.273 0.000 1.032 104 V CB -0.504 31.434 31.823 0.192 0.000 0.645 104 V HN 0.163 nan 8.190 nan 0.000 0.447 105 R N -0.118 120.356 120.500 -0.043 0.000 2.081 105 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 105 R C 2.449 178.555 176.300 -0.324 0.000 1.131 105 R CA 1.825 57.628 56.100 -0.495 0.000 0.960 105 R CB -0.229 29.680 30.300 -0.651 0.000 0.856 105 R HN 0.339 nan 8.270 nan 0.000 0.436 106 R N 0.132 120.527 120.500 -0.175 0.000 2.081 106 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 106 R C 2.034 178.254 176.300 -0.133 0.000 1.131 106 R CA 1.712 57.730 56.100 -0.136 0.000 0.960 106 R CB -0.603 29.639 30.300 -0.097 0.000 0.856 106 R HN 0.149 nan 8.270 nan 0.000 0.436 107 V N 0.593 120.403 119.914 -0.173 0.000 2.427 107 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 107 V C 1.450 177.343 176.094 -0.334 0.000 1.051 107 V CA 1.158 63.252 62.300 -0.343 0.000 1.048 107 V CB -0.687 30.746 31.823 -0.650 0.000 0.666 107 V HN 0.184 nan 8.190 nan 0.000 0.456 111 A N 1.159 123.876 122.820 -0.171 0.000 1.970 111 A HA 0.165 4.485 4.320 -0.001 0.000 0.216 111 A C 2.078 179.559 177.584 -0.171 0.000 1.170 111 A CA 2.161 54.081 52.037 -0.195 0.000 0.645 111 A CB -0.845 17.979 19.000 -0.293 0.000 0.816 111 A HN 0.944 nan 8.150 nan 0.000 0.447 112 T N -5.712 108.740 114.554 -0.171 0.000 2.990 112 T HA 0.412 4.761 4.350 -0.001 0.000 0.249 112 T C 1.486 176.173 174.700 -0.021 0.000 1.039 112 T CA 1.159 63.188 62.100 -0.118 0.000 1.036 112 T CB 0.238 69.013 68.868 -0.154 0.000 0.994 112 T HN 1.623 nan 8.240 nan 0.000 0.489 113 G N 1.719 110.521 108.800 0.002 0.000 2.159 113 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 113 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 113 G C 0.098 175.036 174.900 0.064 0.000 0.977 113 G CA 0.158 45.272 45.100 0.023 0.000 0.652 113 G HN 0.842 nan 8.290 nan 0.000 0.531 114 I N 2.266 122.912 120.570 0.127 0.000 2.692 114 I HA 0.403 4.573 4.170 -0.001 0.000 0.284 114 I C 1.250 177.447 176.117 0.134 0.000 1.159 114 I CA 0.266 61.666 61.300 0.166 0.000 1.423 114 I CB 0.711 38.892 38.000 0.302 0.000 1.380 114 I HN 0.475 nan 8.210 nan 0.000 0.580 115 S N 6.259 122.021 115.700 0.103 0.000 2.614 115 S HA 0.186 4.656 4.470 -0.001 0.000 0.265 115 S C 1.033 175.690 174.600 0.095 0.000 1.303 115 S CA -0.574 57.671 58.200 0.075 0.000 1.000 115 S CB 1.585 64.817 63.200 0.053 0.000 0.935 115 S HN 0.830 nan 8.310 nan 0.000 0.551 116 R N 1.644 122.179 120.500 0.057 0.000 2.094 116 R HA -0.060 4.280 4.340 -0.001 0.000 0.239 116 R C 2.289 178.643 176.300 0.090 0.000 1.137 116 R CA 2.438 58.568 56.100 0.051 0.000 0.943 116 R CB -1.522 28.788 30.300 0.016 0.000 0.850 116 R HN 0.863 nan 8.270 nan 0.000 0.433 117 G N -0.432 108.407 108.800 0.064 0.000 2.402 117 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 117 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 117 G C 1.445 176.381 174.900 0.060 0.000 1.162 117 G CA 0.867 46.001 45.100 0.056 0.000 0.777 117 G HN 0.471 nan 8.290 nan 0.000 0.539 118 E N -0.269 119.971 120.200 0.067 0.000 2.106 118 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 118 E C 1.974 178.605 176.600 0.052 0.000 0.984 118 E CA 0.759 57.190 56.400 0.052 0.000 0.806 118 E CB -0.504 29.231 29.700 0.059 0.000 0.750 118 E HN 0.509 nan 8.360 nan 0.000 0.458 119 Y N 1.170 121.451 120.300 -0.031 0.000 2.097 119 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 119 Y C 1.683 177.526 175.900 -0.094 0.000 1.152 119 Y CA 2.318 60.363 58.100 -0.092 0.000 1.136 119 Y CB -0.277 38.130 38.460 -0.089 0.000 0.975 119 Y HN 0.067 nan 8.280 nan 0.000 0.498 120 D N -0.326 120.181 120.400 0.180 0.000 2.144 120 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 120 D C 2.218 178.505 176.300 -0.023 0.000 0.984 120 D CA 1.356 55.414 54.000 0.096 0.000 0.834 120 D CB -0.204 40.656 40.800 0.101 0.000 0.955 120 D HN 0.436 nan 8.370 nan 0.000 0.465 121 R N 0.068 120.550 120.500 -0.030 0.000 2.093 121 R HA 0.088 4.427 4.340 -0.001 0.000 0.224 121 R C 2.333 178.577 176.300 -0.094 0.000 1.101 121 R CA 0.766 56.838 56.100 -0.047 0.000 0.979 121 R CB -0.059 30.227 30.300 -0.023 0.000 0.877 121 R HN 0.007 nan 8.270 nan 0.000 0.441 122 S N 1.081 116.693 115.700 -0.147 0.000 2.395 122 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 122 S C 1.791 176.234 174.600 -0.262 0.000 1.027 122 S CA 0.518 58.607 58.200 -0.184 0.000 0.965 122 S CB -0.072 63.011 63.200 -0.196 0.000 0.812 122 S HN 0.131 nan 8.310 nan 0.000 0.482 123 I N 2.424 122.744 120.570 -0.417 0.000 2.567 123 I HA -0.152 4.018 4.170 -0.001 0.000 0.257 123 I C 1.429 177.408 176.117 -0.230 0.000 1.184 123 I CA 1.278 62.298 61.300 -0.468 0.000 1.451 123 I CB -0.095 37.499 38.000 -0.676 0.000 1.089 123 I HN 0.261 nan 8.210 nan 0.000 0.441 124 K N -0.647 119.657 120.400 -0.159 0.000 2.506 124 K HA 0.312 4.632 4.320 -0.001 0.000 0.204 124 K C 0.402 176.960 176.600 -0.070 0.000 1.045 124 K CA -0.021 56.212 56.287 -0.090 0.000 1.074 124 K CB -0.256 32.206 32.500 -0.063 0.000 0.842 124 K HN 0.209 nan 8.250 nan 0.000 0.514 125 S N 0.612 116.263 115.700 -0.082 0.000 2.579 125 S HA 0.152 4.622 4.470 -0.001 0.000 0.275 125 S C -1.662 172.914 174.600 -0.040 0.000 1.345 125 S CA -0.947 57.219 58.200 -0.056 0.000 1.031 125 S CB 0.885 64.049 63.200 -0.060 0.000 0.892 125 S HN -0.081 nan 8.310 nan 0.000 0.529 126 P HA -0.116 nan 4.420 nan 0.000 0.216 126 P C 1.615 178.907 177.300 -0.014 0.000 1.150 126 P CA 1.965 65.055 63.100 -0.017 0.000 0.843 126 P CB -0.262 31.431 31.700 -0.012 0.000 0.787 127 A N -0.781 122.028 122.820 -0.018 0.000 1.908 127 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 127 A C 2.317 179.893 177.584 -0.013 0.000 1.181 127 A CA 1.991 54.021 52.037 -0.013 0.000 0.627 127 A CB -1.640 17.351 19.000 -0.016 0.000 0.818 127 A HN 0.072 nan 8.150 nan 0.000 0.445 128 V N 0.741 120.637 119.914 -0.030 0.000 2.488 128 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 128 V C 2.170 178.257 176.094 -0.011 0.000 1.046 128 V CA 1.762 64.042 62.300 -0.033 0.000 1.053 128 V CB -0.940 30.836 31.823 -0.079 0.000 0.679 128 V HN 0.532 nan 8.190 nan 0.000 0.458 129 N N 0.253 118.945 118.700 -0.014 0.000 2.104 129 N HA -0.103 4.637 4.740 -0.001 0.000 0.190 129 N C 0.770 176.287 175.510 0.012 0.000 1.024 129 N CA 1.046 54.095 53.050 -0.001 0.000 0.853 129 N CB -0.420 38.063 38.487 -0.006 0.000 1.008 129 N HN 0.474 nan 8.380 nan 0.000 0.424 133 A N 0.328 123.176 122.820 0.046 0.000 1.892 133 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 133 A C 1.975 179.579 177.584 0.034 0.000 1.188 133 A CA 2.659 54.718 52.037 0.038 0.000 0.631 133 A CB -0.516 18.500 19.000 0.027 0.000 0.822 133 A HN 0.605 nan 8.150 nan 0.000 0.447 134 L N -0.226 121.012 121.223 0.026 0.000 2.042 134 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 134 L C 2.481 179.321 176.870 -0.050 0.000 1.076 134 L CA 2.545 57.381 54.840 -0.007 0.000 0.749 134 L CB -0.675 41.380 42.059 -0.007 0.000 0.893 134 L HN 0.535 nan 8.230 nan 0.000 0.432 135 Q N -1.023 118.770 119.800 -0.011 0.000 2.119 135 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 135 Q C 2.041 178.122 176.000 0.135 0.000 0.972 135 Q CA 1.469 57.279 55.803 0.012 0.000 0.847 135 Q CB -0.072 28.757 28.738 0.152 0.000 0.903 135 Q HN 0.556 nan 8.270 nan 0.000 0.433 136 E N 0.507 120.764 120.200 0.096 0.000 2.072 136 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 136 E C 1.865 178.543 176.600 0.130 0.000 0.982 136 E CA 0.663 57.116 56.400 0.089 0.000 0.803 136 E CB -0.127 29.597 29.700 0.040 0.000 0.755 136 E HN 0.252 nan 8.360 nan 0.000 0.453 137 R N 0.928 121.483 120.500 0.092 0.000 2.083 137 R HA -0.080 4.260 4.340 -0.001 0.000 0.237 137 R C 2.500 178.873 176.300 0.122 0.000 1.137 137 R CA 1.118 57.267 56.100 0.083 0.000 0.951 137 R CB -0.270 30.057 30.300 0.045 0.000 0.851 137 R HN 0.111 nan 8.270 nan 0.000 0.434 138 L N -0.164 121.149 121.223 0.151 0.000 2.201 138 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 138 L C 2.283 179.364 176.870 0.351 0.000 1.105 138 L CA 0.811 55.824 54.840 0.287 0.000 0.775 138 L CB -0.473 41.723 42.059 0.230 0.000 0.913 138 L HN 0.235 nan 8.230 nan 0.000 0.440 139 F N 1.254 121.278 119.950 0.123 0.000 2.154 139 F HA -0.270 4.257 4.527 -0.001 0.000 0.301 139 F C 2.440 178.138 175.800 -0.169 0.000 1.087 139 F CA 1.726 59.619 58.000 -0.178 0.000 1.274 139 F CB 0.006 38.961 39.000 -0.075 0.000 1.009 139 F HN -0.083 nan 8.300 nan 0.000 0.485 140 K N -0.194 120.292 120.400 0.143 0.000 2.137 140 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 140 K C 1.932 178.501 176.600 -0.052 0.000 1.052 140 K CA 1.283 57.600 56.287 0.050 0.000 0.961 140 K CB -0.238 32.320 32.500 0.097 0.000 0.741 140 K HN 0.354 nan 8.250 nan 0.000 0.452 141 E N 0.177 120.358 120.200 -0.033 0.000 2.077 141 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 141 E C 1.520 177.972 176.600 -0.247 0.000 0.989 141 E CA 1.258 57.586 56.400 -0.121 0.000 0.800 141 E CB -0.068 29.559 29.700 -0.121 0.000 0.746 141 E HN 0.339 nan 8.360 nan 0.000 0.452 142 Y N -0.102 120.019 120.300 -0.299 0.000 2.544 142 Y HA 0.095 4.644 4.550 -0.001 0.000 0.286 142 Y C 1.449 177.058 175.900 -0.485 0.000 1.141 142 Y CA 0.679 58.474 58.100 -0.507 0.000 1.299 142 Y CB 0.534 38.487 38.460 -0.845 0.000 1.030 142 Y HN 0.097 nan 8.280 nan 0.000 0.543 143 G N 0.792 109.420 108.800 -0.287 0.000 2.256 143 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.272 143 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.272 143 G C -0.199 174.471 174.900 -0.382 0.000 1.076 143 G CA 0.105 45.046 45.100 -0.265 0.000 0.882 143 G HN 0.116 nan 8.290 nan 0.000 0.497 144 V N -0.291 119.185 119.914 -0.729 0.000 2.655 144 V HA 0.290 4.410 4.120 -0.001 0.000 0.300 144 V C 1.559 177.244 176.094 -0.682 0.000 1.044 144 V CA 0.728 62.505 62.300 -0.871 0.000 1.095 144 V CB 1.235 32.063 31.823 -1.658 0.000 0.952 144 V HN 0.566 nan 8.190 nan 0.000 0.485 145 R N 2.395 122.697 120.500 -0.331 0.000 2.487 145 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 145 R C 0.624 176.917 176.300 -0.012 0.000 0.928 145 R CA 0.448 56.477 56.100 -0.119 0.000 1.077 145 R CB 1.265 31.523 30.300 -0.069 0.000 1.265 145 R HN 0.891 nan 8.270 nan 0.000 0.537 146 G N 0.228 109.020 108.800 -0.014 0.000 2.341 146 G HA2 0.219 4.179 3.960 -0.001 0.000 0.299 146 G HA3 0.219 4.179 3.960 -0.001 0.000 0.299 146 G C -1.314 173.629 174.900 0.071 0.000 1.274 146 G CA -0.424 44.709 45.100 0.056 0.000 0.853 146 G HN -0.002 nan 8.290 nan 0.000 0.493 147 T N -0.789 113.806 114.554 0.068 0.000 2.903 147 T HA 0.821 5.171 4.350 -0.001 0.000 0.299 147 T C -3.147 171.556 174.700 0.006 0.000 1.093 147 T CA -1.653 60.490 62.100 0.071 0.000 1.002 147 T CB 2.666 71.567 68.868 0.054 0.000 1.127 147 T HN 0.527 nan 8.240 nan 0.000 0.488 148 P HA 0.362 nan 4.420 nan 0.000 0.275 148 P C -0.775 176.617 177.300 0.153 0.000 1.227 148 P CA -0.357 62.768 63.100 0.043 0.000 0.781 148 P CB 0.696 32.325 31.700 -0.119 0.000 0.906 149 S N 1.368 117.211 115.700 0.239 0.000 2.530 149 S HA 0.357 4.827 4.470 -0.001 0.000 0.322 149 S C -0.152 174.559 174.600 0.185 0.000 1.085 149 S CA -0.610 57.728 58.200 0.230 0.000 1.096 149 S CB 0.828 64.141 63.200 0.188 0.000 0.988 149 S HN 0.173 nan 8.310 nan 0.000 0.466 150 V N 4.756 124.718 119.914 0.080 0.000 2.394 150 V HA 0.452 4.572 4.120 -0.001 0.000 0.282 150 V C -1.150 174.858 176.094 -0.143 0.000 1.031 150 V CA -0.524 61.827 62.300 0.085 0.000 0.881 150 V CB 0.409 32.369 31.823 0.228 0.000 0.982 150 V HN 0.795 nan 8.190 nan 0.000 0.451 151 Y N 2.795 123.265 120.300 0.284 0.000 2.393 151 Y HA 0.669 5.219 4.550 -0.001 0.000 0.341 151 Y C -0.037 176.003 175.900 0.233 0.000 0.988 151 Y CA -0.990 57.295 58.100 0.309 0.000 1.078 151 Y CB 2.153 40.842 38.460 0.382 0.000 1.203 151 Y HN 0.349 nan 8.280 nan 0.000 0.453 152 V N 3.675 123.810 119.914 0.369 0.000 2.417 152 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 152 V C 0.052 176.287 176.094 0.236 0.000 1.024 152 V CA -1.410 61.048 62.300 0.263 0.000 0.861 152 V CB 1.351 33.302 31.823 0.213 0.000 0.985 152 V HN 0.806 nan 8.190 nan 0.000 0.436 153 R N 3.253 123.858 120.500 0.175 0.000 3.484 153 R HA -0.244 4.095 4.340 -0.001 0.000 0.260 153 R C 1.321 177.659 176.300 0.063 0.000 1.053 153 R CA 0.735 56.898 56.100 0.105 0.000 0.703 153 R CB -1.650 28.691 30.300 0.068 0.000 1.089 153 R HN 1.561 nan 8.270 nan 0.000 0.459 154 G N -0.836 108.069 108.800 0.175 0.000 2.175 154 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.265 154 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.265 154 G C 0.875 175.752 174.900 -0.038 0.000 0.979 154 G CA 1.035 46.198 45.100 0.105 0.000 0.663 154 G HN 0.564 nan 8.290 nan 0.000 0.533 155 R N -1.885 118.541 120.500 -0.124 0.000 2.350 155 R HA 0.279 4.619 4.340 -0.001 0.000 0.199 155 R C -0.070 176.080 176.300 -0.249 0.000 0.876 155 R CA 0.339 56.221 56.100 -0.363 0.000 1.062 155 R CB 0.549 30.330 30.300 -0.865 0.000 1.263 155 R HN 0.373 nan 8.270 nan 0.000 0.641 156 Y N 1.503 121.945 120.300 0.236 0.000 2.335 156 Y HA 0.330 4.880 4.550 -0.001 0.000 0.338 156 Y C -0.116 176.006 175.900 0.370 0.000 0.977 156 Y CA -1.249 57.007 58.100 0.259 0.000 1.114 156 Y CB 0.922 39.365 38.460 -0.028 0.000 1.182 156 Y HN -0.006 nan 8.280 nan 0.000 0.463 157 H N 4.642 123.975 119.070 0.438 0.000 2.519 157 H HA 0.340 4.896 4.556 -0.001 0.000 0.316 157 H C -0.610 174.810 175.328 0.154 0.000 1.065 157 H CA -0.744 55.388 56.048 0.140 0.000 1.264 157 H CB 0.809 30.671 29.762 0.166 0.000 1.413 157 H HN 0.551 nan 8.280 nan 0.000 0.465 158 I N 4.311 124.687 120.570 -0.323 0.000 2.588 158 I HA -0.119 4.051 4.170 -0.001 0.000 0.283 158 I C 0.895 176.768 176.117 -0.406 0.000 1.119 158 I CA 0.034 61.199 61.300 -0.226 0.000 1.419 158 I CB 0.122 38.002 38.000 -0.201 0.000 1.394 158 I HN 0.606 nan 8.210 nan 0.000 0.562 159 N N 6.109 124.754 118.700 -0.091 0.000 2.469 159 N HA 0.088 4.828 4.740 -0.001 0.000 0.239 159 N C 0.726 176.411 175.510 0.291 0.000 1.053 159 N CA -0.155 52.894 53.050 -0.001 0.000 0.937 159 N CB 0.244 38.719 38.487 -0.020 0.000 1.163 159 N HN 0.321 nan 8.380 nan 0.000 0.509 160 N N 2.420 121.323 118.700 0.338 0.000 2.289 160 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 160 N C 0.856 176.697 175.510 0.551 0.000 1.016 160 N CA 0.858 54.252 53.050 0.573 0.000 0.872 160 N CB -0.000 38.742 38.487 0.426 0.000 0.973 160 N HN 0.604 nan 8.380 nan 0.000 0.433 161 A N -0.334 122.680 122.820 0.325 0.000 2.302 161 A HA 0.470 4.790 4.320 -0.001 0.000 0.219 161 A C 1.511 179.193 177.584 0.163 0.000 1.243 161 A CA 0.428 52.607 52.037 0.237 0.000 0.856 161 A CB -0.021 19.066 19.000 0.145 0.000 0.893 161 A HN 0.213 nan 8.150 nan 0.000 0.491 162 A N -0.936 121.957 122.820 0.122 0.000 2.465 162 A HA 0.620 4.939 4.320 -0.001 0.000 0.255 162 A C -0.235 177.143 177.584 -0.343 0.000 1.274 162 A CA -0.213 51.731 52.037 -0.155 0.000 0.920 162 A CB -0.128 18.676 19.000 -0.327 0.000 1.033 162 A HN 0.274 nan 8.150 nan 0.000 0.516 163 F N -0.536 119.458 119.950 0.074 0.000 2.469 163 F HA 0.630 5.157 4.527 -0.000 0.000 0.332 163 F C 0.766 176.634 175.800 0.113 0.000 1.103 163 F CA -0.727 57.275 58.000 0.004 0.000 0.979 163 F CB 2.024 40.891 39.000 -0.221 0.000 1.137 163 F HN 0.078 nan 8.300 nan 0.000 0.463 164 G N 0.910 109.813 108.800 0.172 0.000 2.495 164 G HA2 0.800 4.760 3.960 -0.001 0.000 0.318 164 G HA3 0.800 4.760 3.960 -0.001 0.000 0.318 164 G C -1.754 173.193 174.900 0.078 0.000 1.257 164 G CA -0.852 44.318 45.100 0.118 0.000 0.962 164 G HN 0.957 nan 8.290 nan 0.000 0.483 165 A N 0.806 123.669 122.820 0.071 0.000 2.594 165 A HA 0.621 4.941 4.320 -0.001 0.000 0.296 165 A C -0.798 176.800 177.584 0.023 0.000 1.056 165 A CA -0.546 51.489 52.037 -0.004 0.000 0.693 165 A CB 0.670 19.802 19.000 0.220 0.000 1.278 165 A HN 0.548 nan 8.150 nan 0.000 0.408 166 F N 1.150 121.158 119.950 0.097 0.000 2.776 166 F HA 0.246 4.772 4.527 -0.001 0.000 0.300 166 F C 1.425 177.257 175.800 0.053 0.000 1.116 166 F CA 0.538 58.576 58.000 0.064 0.000 1.375 166 F CB 0.099 39.126 39.000 0.045 0.000 1.109 166 F HN 0.618 nan 8.300 nan 0.000 0.585 167 S N -2.110 113.719 115.700 0.216 0.000 2.595 167 S HA 0.491 4.961 4.470 -0.001 0.000 0.281 167 S C 0.628 175.299 174.600 0.118 0.000 1.117 167 S CA -0.634 57.649 58.200 0.138 0.000 0.873 167 S CB 1.788 65.055 63.200 0.112 0.000 1.108 167 S HN -0.209 nan 8.310 nan 0.000 0.477 168 V N 1.474 121.428 119.914 0.066 0.000 2.287 168 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 168 V C 2.796 178.933 176.094 0.072 0.000 1.053 168 V CA 2.506 64.834 62.300 0.047 0.000 1.027 168 V CB -0.986 30.833 31.823 -0.008 0.000 0.646 168 V HN 1.070 nan 8.190 nan 0.000 0.447 169 E N 0.164 120.390 120.200 0.044 0.000 2.077 169 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 169 E C 2.005 178.624 176.600 0.032 0.000 0.989 169 E CA 1.644 58.058 56.400 0.022 0.000 0.800 169 E CB -0.079 29.627 29.700 0.011 0.000 0.746 169 E HN 0.607 nan 8.360 nan 0.000 0.452 170 N N 0.020 118.755 118.700 0.059 0.000 2.216 170 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 170 N C 1.542 177.083 175.510 0.053 0.000 1.017 170 N CA 0.770 53.846 53.050 0.043 0.000 0.861 170 N CB -0.571 37.940 38.487 0.039 0.000 0.986 170 N HN 0.189 nan 8.380 nan 0.000 0.428 171 F N 2.307 122.245 119.950 -0.019 0.000 2.069 171 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 171 F C 2.610 178.353 175.800 -0.095 0.000 1.113 171 F CA 1.474 59.459 58.000 -0.026 0.000 1.214 171 F CB -0.160 38.822 39.000 -0.031 0.000 0.978 171 F HN -0.088 nan 8.300 nan 0.000 0.474 172 R N -0.333 120.224 120.500 0.095 0.000 2.096 172 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 172 R C 2.569 178.798 176.300 -0.118 0.000 1.139 172 R CA 1.907 57.969 56.100 -0.063 0.000 0.952 172 R CB -0.902 29.365 30.300 -0.055 0.000 0.854 172 R HN 0.361 nan 8.270 nan 0.000 0.436 173 S N -0.364 115.291 115.700 -0.075 0.000 2.382 173 S HA -0.099 4.371 4.470 -0.001 0.000 0.228 173 S C 1.944 176.498 174.600 -0.076 0.000 1.027 173 S CA 1.234 59.394 58.200 -0.066 0.000 0.991 173 S CB -0.073 63.103 63.200 -0.040 0.000 0.823 173 S HN 0.404 nan 8.310 nan 0.000 0.469 174 R N -1.175 119.266 120.500 -0.099 0.000 2.073 174 R HA 0.011 4.351 4.340 -0.001 0.000 0.229 174 R C 2.191 178.439 176.300 -0.087 0.000 1.120 174 R CA 1.526 57.597 56.100 -0.049 0.000 0.967 174 R CB -0.535 29.769 30.300 0.008 0.000 0.862 174 R HN 0.510 nan 8.270 nan 0.000 0.436 175 Y N 0.954 120.897 120.300 -0.595 0.000 2.128 175 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 175 Y C 2.309 177.979 175.900 -0.384 0.000 1.154 175 Y CA 1.769 59.349 58.100 -0.866 0.000 1.149 175 Y CB -0.211 37.598 38.460 -1.086 0.000 0.976 175 Y HN 0.089 nan 8.280 nan 0.000 0.505 176 A N -0.131 122.630 122.820 -0.099 0.000 1.969 176 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 176 A C 2.347 179.889 177.584 -0.070 0.000 1.169 176 A CA 1.472 53.471 52.037 -0.064 0.000 0.635 176 A CB -1.342 17.630 19.000 -0.047 0.000 0.810 176 A HN 0.552 nan 8.150 nan 0.000 0.445 177 A N -0.534 122.249 122.820 -0.061 0.000 1.940 177 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 177 A C 2.215 179.764 177.584 -0.058 0.000 1.176 177 A CA 1.868 53.878 52.037 -0.044 0.000 0.631 177 A CB -0.816 18.169 19.000 -0.026 0.000 0.814 177 A HN 0.368 nan 8.150 nan 0.000 0.446 178 V N -0.536 119.343 119.914 -0.057 0.000 2.379 178 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 178 V C 2.582 178.578 176.094 -0.163 0.000 1.044 178 V CA 1.770 64.026 62.300 -0.074 0.000 1.036 178 V CB -0.497 31.354 31.823 0.045 0.000 0.664 178 V HN 0.378 nan 8.190 nan 0.000 0.453 179 V N 0.180 119.989 119.914 -0.175 0.000 2.287 179 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 179 V C 2.558 178.584 176.094 -0.113 0.000 1.053 179 V CA 2.484 64.696 62.300 -0.146 0.000 1.027 179 V CB -0.839 30.924 31.823 -0.101 0.000 0.646 179 V HN 0.508 nan 8.190 nan 0.000 0.447 180 R N 0.551 120.999 120.500 -0.086 0.000 2.094 180 R HA -0.283 4.057 4.340 -0.001 0.000 0.239 180 R C 2.469 178.713 176.300 -0.094 0.000 1.137 180 R CA 2.508 58.567 56.100 -0.068 0.000 0.943 180 R CB -0.411 29.861 30.300 -0.046 0.000 0.850 180 R HN 0.530 nan 8.270 nan 0.000 0.433 181 K N 0.467 120.798 120.400 -0.116 0.000 2.059 181 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 181 K C 2.102 178.571 176.600 -0.219 0.000 1.050 181 K CA 1.878 58.077 56.287 -0.146 0.000 0.927 181 K CB -0.194 32.217 32.500 -0.147 0.000 0.714 181 K HN 0.288 nan 8.250 nan 0.000 0.447 182 L N 0.689 121.731 121.223 -0.301 0.000 2.291 182 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 182 L C 2.021 178.798 176.870 -0.154 0.000 1.120 182 L CA 0.410 55.005 54.840 -0.408 0.000 0.799 182 L CB -0.080 41.654 42.059 -0.540 0.000 0.925 182 L HN 0.237 nan 8.230 nan 0.000 0.446 183 L N -0.246 120.920 121.223 -0.095 0.000 2.492 183 L HA 0.135 4.475 4.340 -0.001 0.000 0.223 183 L C 1.437 178.287 176.870 -0.033 0.000 1.132 183 L CA -0.485 54.336 54.840 -0.032 0.000 0.850 183 L CB -0.291 41.752 42.059 -0.025 0.000 0.966 183 L HN 0.116 nan 8.230 nan 0.000 0.454 184 A N 0.338 123.122 122.820 -0.059 0.000 2.520 184 A HA 0.463 4.783 4.320 -0.001 0.000 0.235 184 A C 0.725 178.293 177.584 -0.026 0.000 1.065 184 A CA 0.896 52.905 52.037 -0.045 0.000 0.764 184 A CB -0.175 18.790 19.000 -0.058 0.000 1.002 184 A HN 0.364 nan 8.150 nan 0.000 0.502 185 G N 0.000 108.789 108.800 -0.018 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 185 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925