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 3bpp_1_A DATA FIRST_RESID 20 DATA SEQUENCE AKNIVYVAQI KGQITSYTYD QFDRYITIAE QDNAEAIIIE LDTPGGRADA DATA SEQUENCE MMNIVQRIQQ SKIPVIIYVY PPGASAASAG TYIALGSHLI AMAPGTSIGA DATA SEQUENCE CRPILGYSQN GSIIEAPPAI TNYFIAYIKS LAQESGRNAT IAEEFITKDL DATA SEQUENCE SLTPEEALKY GVIEVVARDI NELLKKSNGM KTKIPVNGRY VTLNFTNVEV DATA SEQUENCE RYLAPSFKDK LISYIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.598 177.584 0.023 0.000 1.274 20 A CA 0.000 52.047 52.037 0.018 0.000 0.836 20 A CB 0.000 19.006 19.000 0.010 0.000 0.831 21 K N 1.676 122.096 120.400 0.033 0.000 2.561 21 K HA 0.001 4.322 4.320 0.001 0.000 0.280 21 K C 0.529 177.154 176.600 0.041 0.000 0.975 21 K CA 0.417 56.726 56.287 0.036 0.000 1.024 21 K CB 0.468 32.998 32.500 0.050 0.000 0.883 21 K HN 0.793 nan 8.250 nan 0.000 0.496 22 N N 4.687 123.406 118.700 0.032 0.000 2.807 22 N HA 0.062 4.803 4.740 0.001 0.000 0.259 22 N C -0.833 174.695 175.510 0.030 0.000 1.149 22 N CA 0.068 53.144 53.050 0.044 0.000 1.042 22 N CB 0.241 38.751 38.487 0.038 0.000 1.367 22 N HN 0.446 nan 8.380 nan 0.000 0.516 23 I N 2.115 122.707 120.570 0.036 0.000 2.571 23 I HA 0.241 4.411 4.170 0.001 0.000 0.286 23 I C -1.414 174.689 176.117 -0.023 0.000 1.134 23 I CA -0.659 60.619 61.300 -0.036 0.000 1.052 23 I CB 2.102 40.077 38.000 -0.041 0.000 1.237 23 I HN -0.002 nan 8.210 nan 0.000 0.435 24 V N 8.085 127.921 119.914 -0.130 0.000 2.481 24 V HA 0.404 4.525 4.120 0.001 0.000 0.286 24 V C -0.553 175.381 176.094 -0.268 0.000 1.042 24 V CA -0.464 61.762 62.300 -0.125 0.000 0.928 24 V CB 1.522 33.190 31.823 -0.258 0.000 0.986 24 V HN 0.502 nan 8.190 nan 0.000 0.462 25 Y N 2.182 122.385 120.300 -0.162 0.000 2.376 25 Y HA 0.678 5.228 4.550 0.001 0.000 0.325 25 Y C 0.143 175.893 175.900 -0.251 0.000 1.199 25 Y CA -0.505 57.480 58.100 -0.192 0.000 1.206 25 Y CB 2.025 40.422 38.460 -0.106 0.000 1.229 25 Y HN 0.357 nan 8.280 nan 0.000 0.480 26 V N 1.964 121.773 119.914 -0.175 0.000 2.709 26 V HA 0.880 5.001 4.120 0.001 0.000 0.308 26 V C -0.753 175.258 176.094 -0.138 0.000 1.062 26 V CA -0.781 61.409 62.300 -0.183 0.000 0.901 26 V CB 1.554 33.202 31.823 -0.291 0.000 1.003 26 V HN 0.864 nan 8.190 nan 0.000 0.425 27 A N 3.924 126.617 122.820 -0.211 0.000 2.587 27 A HA 0.923 5.244 4.320 0.001 0.000 0.293 27 A C -1.404 176.013 177.584 -0.279 0.000 1.087 27 A CA -0.750 51.019 52.037 -0.448 0.000 0.692 27 A CB 2.097 20.417 19.000 -1.133 0.000 1.291 27 A HN 0.732 nan 8.150 nan 0.000 0.407 28 Q N 0.467 120.121 119.800 -0.243 0.000 2.309 28 Q HA 0.731 5.071 4.340 0.001 0.000 0.264 28 Q C -0.935 175.020 176.000 -0.076 0.000 1.008 28 Q CA -0.220 55.529 55.803 -0.090 0.000 0.853 28 Q CB 2.422 31.156 28.738 -0.007 0.000 1.314 28 Q HN 0.559 nan 8.270 nan 0.000 0.448 29 I N 1.968 122.499 120.570 -0.064 0.000 2.478 29 I HA 0.443 4.614 4.170 0.001 0.000 0.287 29 I C -0.671 175.457 176.117 0.018 0.000 1.042 29 I CA -0.557 60.712 61.300 -0.052 0.000 1.067 29 I CB 1.598 39.459 38.000 -0.232 0.000 1.233 29 I HN 0.543 nan 8.210 nan 0.000 0.431 30 K N 3.108 123.532 120.400 0.039 0.000 2.435 30 K HA 0.802 5.123 4.320 0.001 0.000 0.251 30 K C -0.044 176.589 176.600 0.055 0.000 0.954 30 K CA -0.503 55.808 56.287 0.041 0.000 0.820 30 K CB 2.889 35.404 32.500 0.025 0.000 1.292 30 K HN 0.841 nan 8.250 nan 0.000 0.436 31 G N 1.160 109.990 108.800 0.049 0.000 2.698 31 G HA2 -0.243 3.718 3.960 0.001 0.000 0.225 31 G HA3 -0.243 3.718 3.960 0.001 0.000 0.225 31 G C -0.888 174.055 174.900 0.071 0.000 1.345 31 G CA -0.610 44.519 45.100 0.048 0.000 0.871 31 G HN 0.561 nan 8.290 nan 0.000 0.540 32 Q N -0.527 119.313 119.800 0.066 0.000 2.333 32 Q HA 0.343 4.683 4.340 0.001 0.000 0.299 32 Q C 0.826 176.895 176.000 0.114 0.000 1.067 32 Q CA 0.179 56.030 55.803 0.080 0.000 0.943 32 Q CB 0.266 29.044 28.738 0.067 0.000 1.233 32 Q HN 0.532 nan 8.270 nan 0.000 0.401 33 I N 4.431 125.074 120.570 0.122 0.000 2.352 33 I HA 0.230 4.401 4.170 0.001 0.000 0.290 33 I C 0.461 176.657 176.117 0.131 0.000 1.036 33 I CA 0.121 61.512 61.300 0.152 0.000 1.336 33 I CB -0.243 37.849 38.000 0.153 0.000 1.407 33 I HN 0.845 nan 8.210 nan 0.000 0.497 34 T N 0.962 115.611 114.554 0.157 0.000 2.742 34 T HA 0.316 4.666 4.350 0.001 0.000 0.282 34 T C 1.106 175.858 174.700 0.087 0.000 1.025 34 T CA -0.139 62.035 62.100 0.123 0.000 1.020 34 T CB 1.256 70.241 68.868 0.195 0.000 1.317 34 T HN 0.463 nan 8.240 nan 0.000 0.538 35 S N -0.513 115.156 115.700 -0.051 0.000 2.419 35 S HA -0.120 4.351 4.470 0.001 0.000 0.233 35 S C 1.631 176.185 174.600 -0.076 0.000 1.016 35 S CA 0.864 58.987 58.200 -0.129 0.000 0.974 35 S CB -1.173 61.840 63.200 -0.311 0.000 0.786 35 S HN 0.693 nan 8.310 nan 0.000 0.492 36 Y N 2.496 122.861 120.300 0.107 0.000 2.263 36 Y HA -0.066 4.486 4.550 0.002 0.000 0.292 36 Y C 3.109 179.079 175.900 0.117 0.000 1.130 36 Y CA 1.221 59.377 58.100 0.093 0.000 1.179 36 Y CB -1.098 37.396 38.460 0.057 0.000 0.998 36 Y HN 0.227 nan 8.280 nan 0.000 0.532 37 T N -0.348 114.388 114.554 0.303 0.000 2.720 37 T HA -0.294 4.056 4.350 0.001 0.000 0.268 37 T C 1.532 176.456 174.700 0.373 0.000 1.037 37 T CA 1.738 64.022 62.100 0.306 0.000 1.144 37 T CB -0.740 68.323 68.868 0.326 0.000 0.864 37 T HN 0.453 nan 8.240 nan 0.000 0.444 38 Y N 2.425 122.853 120.300 0.212 0.000 2.165 38 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 38 Y C 2.011 178.003 175.900 0.153 0.000 1.155 38 Y CA 1.520 59.722 58.100 0.171 0.000 1.164 38 Y CB -0.439 38.054 38.460 0.056 0.000 0.978 38 Y HN 0.125 nan 8.280 nan 0.000 0.513 39 D N 0.058 120.522 120.400 0.106 0.000 2.104 39 D HA -0.219 4.422 4.640 0.001 0.000 0.194 39 D C 2.089 178.311 176.300 -0.130 0.000 0.994 39 D CA 1.837 55.836 54.000 -0.002 0.000 0.830 39 D CB -0.468 40.397 40.800 0.107 0.000 0.959 39 D HN 0.554 nan 8.370 nan 0.000 0.452 40 Q N -0.376 119.368 119.800 -0.094 0.000 2.014 40 Q HA -0.168 4.172 4.340 0.001 0.000 0.207 40 Q C 2.319 178.139 176.000 -0.300 0.000 0.993 40 Q CA 1.276 56.905 55.803 -0.290 0.000 0.850 40 Q CB -0.381 28.280 28.738 -0.128 0.000 0.916 40 Q HN 0.275 nan 8.270 nan 0.000 0.417 41 F N 1.008 120.880 119.950 -0.130 0.000 2.120 41 F HA -0.277 4.252 4.527 0.003 0.000 0.300 41 F C 2.151 177.846 175.800 -0.175 0.000 1.095 41 F CA 1.597 59.561 58.000 -0.060 0.000 1.249 41 F CB -0.209 38.751 39.000 -0.068 0.000 0.995 41 F HN 0.182 nan 8.300 nan 0.000 0.480 42 D N -0.117 120.167 120.400 -0.193 0.000 2.097 42 D HA -0.193 4.448 4.640 0.001 0.000 0.197 42 D C 2.313 178.523 176.300 -0.151 0.000 0.984 42 D CA 1.350 55.198 54.000 -0.253 0.000 0.826 42 D CB -0.219 40.309 40.800 -0.454 0.000 0.973 42 D HN 0.120 nan 8.370 nan 0.000 0.460 43 R N -1.092 119.278 120.500 -0.217 0.000 2.094 43 R HA -0.210 4.131 4.340 0.001 0.000 0.239 43 R C 2.454 178.662 176.300 -0.154 0.000 1.137 43 R CA 1.678 57.644 56.100 -0.224 0.000 0.943 43 R CB -0.694 29.395 30.300 -0.352 0.000 0.850 43 R HN 0.356 nan 8.270 nan 0.000 0.433 44 Y N 0.237 120.501 120.300 -0.060 0.000 2.181 44 Y HA -0.179 4.371 4.550 0.001 0.000 0.288 44 Y C 2.335 178.178 175.900 -0.095 0.000 1.146 44 Y CA 0.997 59.052 58.100 -0.075 0.000 1.164 44 Y CB -0.108 38.310 38.460 -0.070 0.000 0.982 44 Y HN 0.081 nan 8.280 nan 0.000 0.515 45 I N -0.584 120.050 120.570 0.107 0.000 2.315 45 I HA -0.259 3.911 4.170 0.001 0.000 0.248 45 I C 2.176 178.280 176.117 -0.023 0.000 1.117 45 I CA 1.306 62.636 61.300 0.050 0.000 1.404 45 I CB -0.560 37.493 38.000 0.088 0.000 1.071 45 I HN 0.205 nan 8.210 nan 0.000 0.419 46 T N 1.435 115.968 114.554 -0.034 0.000 2.674 46 T HA -0.137 4.214 4.350 0.001 0.000 0.265 46 T C 1.942 176.584 174.700 -0.095 0.000 1.039 46 T CA 1.531 63.599 62.100 -0.052 0.000 1.150 46 T CB -0.369 68.472 68.868 -0.045 0.000 0.864 46 T HN 0.224 nan 8.240 nan 0.000 0.427 47 I N 1.646 122.144 120.570 -0.120 0.000 2.145 47 I HA -0.270 3.901 4.170 0.001 0.000 0.244 47 I C 2.863 178.740 176.117 -0.400 0.000 1.075 47 I CA 1.503 62.682 61.300 -0.201 0.000 1.332 47 I CB -0.491 37.410 38.000 -0.164 0.000 1.033 47 I HN 0.213 nan 8.210 nan 0.000 0.410 48 A N -0.204 122.308 122.820 -0.513 0.000 1.968 48 A HA -0.147 4.173 4.320 0.001 0.000 0.217 48 A C 2.220 179.674 177.584 -0.216 0.000 1.169 48 A CA 1.222 52.892 52.037 -0.611 0.000 0.638 48 A CB -0.409 18.328 19.000 -0.439 0.000 0.812 48 A HN 0.425 nan 8.150 nan 0.000 0.446 49 E N -0.254 119.864 120.200 -0.135 0.000 2.015 49 E HA -0.194 4.157 4.350 0.001 0.000 0.191 49 E C 2.284 178.854 176.600 -0.049 0.000 0.991 49 E CA 1.222 57.585 56.400 -0.061 0.000 0.802 49 E CB -0.157 29.522 29.700 -0.036 0.000 0.759 49 E HN 0.561 nan 8.360 nan 0.000 0.447 50 Q N 0.741 120.505 119.800 -0.059 0.000 2.012 50 Q HA -0.266 4.075 4.340 0.001 0.000 0.211 50 Q C 1.936 177.925 176.000 -0.018 0.000 1.009 50 Q CA 1.912 57.695 55.803 -0.034 0.000 0.866 50 Q CB -0.826 27.890 28.738 -0.037 0.000 0.945 50 Q HN 0.295 nan 8.270 nan 0.000 0.414 51 D N 0.304 120.687 120.400 -0.028 0.000 2.389 51 D HA -0.159 4.482 4.640 0.001 0.000 0.221 51 D C -0.294 176.038 176.300 0.054 0.000 0.974 51 D CA 0.714 54.736 54.000 0.036 0.000 0.923 51 D CB -0.343 40.520 40.800 0.105 0.000 0.892 51 D HN 0.397 nan 8.370 nan 0.000 0.518 52 N N -1.585 117.129 118.700 0.024 0.000 2.771 52 N HA -0.216 4.524 4.740 0.001 0.000 0.249 52 N C -0.712 174.834 175.510 0.059 0.000 1.069 52 N CA 0.284 53.353 53.050 0.031 0.000 0.688 52 N CB -1.045 37.460 38.487 0.029 0.000 0.928 52 N HN 0.313 nan 8.380 nan 0.000 0.551 53 A N 0.260 123.127 122.820 0.078 0.000 2.327 53 A HA 0.292 4.613 4.320 0.001 0.000 0.255 53 A C 1.278 178.916 177.584 0.089 0.000 1.099 53 A CA 0.410 52.527 52.037 0.134 0.000 0.801 53 A CB 0.377 19.508 19.000 0.219 0.000 1.062 53 A HN 0.586 nan 8.150 nan 0.000 0.496 54 E N -0.572 119.694 120.200 0.110 0.000 2.158 54 E HA 0.297 4.648 4.350 0.001 0.000 0.191 54 E C 0.327 177.000 176.600 0.121 0.000 0.982 54 E CA 1.489 57.951 56.400 0.103 0.000 0.823 54 E CB 0.049 29.840 29.700 0.152 0.000 0.766 54 E HN 1.086 nan 8.360 nan 0.000 0.468 55 A N -0.658 122.253 122.820 0.152 0.000 2.583 55 A HA 0.494 4.814 4.320 0.001 0.000 0.292 55 A C -1.670 175.980 177.584 0.110 0.000 1.045 55 A CA -0.595 51.520 52.037 0.131 0.000 0.672 55 A CB 0.551 19.703 19.000 0.254 0.000 1.283 55 A HN 0.170 nan 8.150 nan 0.000 0.419 56 I N 1.399 122.012 120.570 0.073 0.000 2.436 56 I HA 0.618 4.788 4.170 0.001 0.000 0.289 56 I C -1.286 174.852 176.117 0.036 0.000 1.010 56 I CA -1.163 60.177 61.300 0.067 0.000 1.098 56 I CB 1.006 39.045 38.000 0.065 0.000 1.266 56 I HN 0.574 nan 8.210 nan 0.000 0.434 57 I N 8.262 128.820 120.570 -0.020 0.000 2.315 57 I HA 0.331 4.502 4.170 0.001 0.000 0.291 57 I C -0.430 175.686 176.117 -0.002 0.000 1.006 57 I CA -0.337 60.950 61.300 -0.022 0.000 1.265 57 I CB 1.239 39.170 38.000 -0.115 0.000 1.387 57 I HN 0.407 nan 8.210 nan 0.000 0.475 58 I N 6.562 127.166 120.570 0.057 0.000 2.354 58 I HA 0.214 4.385 4.170 0.001 0.000 0.286 58 I C -0.074 176.092 176.117 0.081 0.000 1.007 58 I CA -0.520 60.794 61.300 0.023 0.000 1.167 58 I CB 0.956 38.975 38.000 0.031 0.000 1.320 58 I HN 0.542 nan 8.210 nan 0.000 0.458 59 E N 6.142 126.369 120.200 0.044 0.000 2.166 59 E HA 0.244 4.594 4.350 0.001 0.000 0.279 59 E C -0.854 175.778 176.600 0.054 0.000 1.095 59 E CA -0.486 55.955 56.400 0.070 0.000 0.888 59 E CB 1.231 30.981 29.700 0.084 0.000 1.041 59 E HN 0.257 nan 8.360 nan 0.000 0.414 60 L N 3.683 124.952 121.223 0.077 0.000 2.307 60 L HA 0.395 4.736 4.340 0.001 0.000 0.284 60 L C -1.043 175.859 176.870 0.054 0.000 1.023 60 L CA -0.236 54.655 54.840 0.086 0.000 0.810 60 L CB 1.472 43.624 42.059 0.155 0.000 1.231 60 L HN 0.346 nan 8.230 nan 0.000 0.423 61 D N 2.692 123.121 120.400 0.049 0.000 2.323 61 D HA 0.325 4.966 4.640 0.001 0.000 0.242 61 D C -1.503 174.821 176.300 0.040 0.000 1.347 61 D CA -0.018 53.996 54.000 0.023 0.000 0.988 61 D CB 1.211 42.006 40.800 -0.008 0.000 1.314 61 D HN 0.526 nan 8.370 nan 0.000 0.564 62 T N 3.009 117.592 114.554 0.048 0.000 2.921 62 T HA 0.511 4.862 4.350 0.001 0.000 0.297 62 T C -2.420 172.305 174.700 0.041 0.000 1.013 62 T CA -1.657 60.480 62.100 0.061 0.000 0.990 62 T CB 1.981 70.913 68.868 0.107 0.000 1.023 62 T HN 0.077 nan 8.240 nan 0.000 0.447 63 P HA 0.362 nan 4.420 nan 0.000 0.257 63 P C 0.703 178.025 177.300 0.037 0.000 1.281 63 P CA 0.412 63.528 63.100 0.026 0.000 0.826 63 P CB -0.156 31.556 31.700 0.021 0.000 1.237 64 G N -1.625 107.208 108.800 0.055 0.000 2.331 64 G HA2 0.340 4.300 3.960 0.001 0.000 0.479 64 G HA3 0.340 4.300 3.960 0.001 0.000 0.479 64 G C -0.460 174.483 174.900 0.073 0.000 1.262 64 G CA -0.373 44.766 45.100 0.065 0.000 1.029 64 G HN 0.534 nan 8.290 nan 0.000 0.487 65 G N -1.416 107.421 108.800 0.063 0.000 2.452 65 G HA2 0.542 4.503 3.960 0.001 0.000 0.224 65 G HA3 0.542 4.503 3.960 0.001 0.000 0.224 65 G C -0.880 174.044 174.900 0.040 0.000 1.208 65 G CA -0.154 44.983 45.100 0.061 0.000 0.946 65 G HN 0.821 nan 8.290 nan 0.000 0.481 66 R N 0.688 121.214 120.500 0.043 0.000 2.442 66 R HA 0.464 4.805 4.340 0.001 0.000 0.291 66 R C 1.452 177.761 176.300 0.013 0.000 1.069 66 R CA 0.389 56.502 56.100 0.022 0.000 1.022 66 R CB 1.402 31.713 30.300 0.018 0.000 0.976 66 R HN 0.641 nan 8.270 nan 0.000 0.443 67 A N 3.509 126.332 122.820 0.005 0.000 1.902 67 A HA -0.226 4.095 4.320 0.001 0.000 0.217 67 A C 1.625 179.205 177.584 -0.006 0.000 1.181 67 A CA 1.900 53.950 52.037 0.021 0.000 0.623 67 A CB -0.267 18.806 19.000 0.123 0.000 0.818 67 A HN 0.879 nan 8.150 nan 0.000 0.443 68 D N 0.305 120.687 120.400 -0.030 0.000 2.123 68 D HA 0.006 4.647 4.640 0.001 0.000 0.200 68 D C 1.912 178.168 176.300 -0.074 0.000 0.976 68 D CA 1.436 55.393 54.000 -0.072 0.000 0.831 68 D CB -0.850 39.896 40.800 -0.090 0.000 0.974 68 D HN 0.358 nan 8.370 nan 0.000 0.469 69 A N 1.247 124.041 122.820 -0.043 0.000 1.908 69 A HA -0.152 4.169 4.320 0.001 0.000 0.218 69 A C 2.327 179.928 177.584 0.028 0.000 1.181 69 A CA 2.241 54.272 52.037 -0.010 0.000 0.627 69 A CB -0.786 18.238 19.000 0.040 0.000 0.818 69 A HN 0.282 nan 8.150 nan 0.000 0.445 70 M N -0.373 119.245 119.600 0.029 0.000 2.065 70 M HA -0.167 4.313 4.480 0.001 0.000 0.259 70 M C 2.097 178.424 176.300 0.044 0.000 1.069 70 M CA 2.275 57.600 55.300 0.042 0.000 1.110 70 M CB -0.721 31.906 32.600 0.044 0.000 1.328 70 M HN 0.504 nan 8.290 nan 0.000 0.405 71 M N -0.041 119.568 119.600 0.014 0.000 2.213 71 M HA -0.207 4.274 4.480 0.001 0.000 0.263 71 M C 1.580 177.889 176.300 0.016 0.000 1.062 71 M CA 1.438 56.754 55.300 0.026 0.000 1.105 71 M CB -0.828 31.720 32.600 -0.086 0.000 1.385 71 M HN 0.282 nan 8.290 nan 0.000 0.417 72 N N 1.121 119.794 118.700 -0.046 0.000 2.084 72 N HA -0.066 4.675 4.740 0.001 0.000 0.190 72 N C 1.583 177.170 175.510 0.129 0.000 1.030 72 N CA 1.354 54.342 53.050 -0.102 0.000 0.849 72 N CB -0.368 37.866 38.487 -0.422 0.000 1.012 72 N HN 0.310 nan 8.380 nan 0.000 0.423 73 I N -0.155 120.516 120.570 0.168 0.000 2.208 73 I HA -0.228 3.943 4.170 0.001 0.000 0.245 73 I C 1.973 178.062 176.117 -0.046 0.000 1.097 73 I CA 0.731 62.043 61.300 0.020 0.000 1.363 73 I CB -0.242 37.563 38.000 -0.326 0.000 1.051 73 I HN -0.043 nan 8.210 nan 0.000 0.413 74 V N 0.177 120.100 119.914 0.015 0.000 2.343 74 V HA -0.321 3.799 4.120 0.001 0.000 0.247 74 V C 2.464 178.595 176.094 0.061 0.000 1.051 74 V CA 1.916 64.245 62.300 0.048 0.000 1.036 74 V CB -0.582 31.326 31.823 0.142 0.000 0.654 74 V HN 0.472 nan 8.190 nan 0.000 0.451 75 Q N -0.324 119.527 119.800 0.084 0.000 2.020 75 Q HA -0.277 4.064 4.340 0.001 0.000 0.202 75 Q C 2.455 178.512 176.000 0.096 0.000 0.982 75 Q CA 1.966 57.818 55.803 0.081 0.000 0.838 75 Q CB -0.156 28.624 28.738 0.070 0.000 0.899 75 Q HN 0.397 nan 8.270 nan 0.000 0.423 76 R N 0.639 121.228 120.500 0.148 0.000 2.119 76 R HA -0.154 4.186 4.340 0.001 0.000 0.246 76 R C 1.821 178.183 176.300 0.103 0.000 1.146 76 R CA 1.777 57.966 56.100 0.149 0.000 0.962 76 R CB -0.668 29.744 30.300 0.185 0.000 0.863 76 R HN 0.421 nan 8.270 nan 0.000 0.442 77 I N -0.157 120.462 120.570 0.083 0.000 2.233 77 I HA -0.237 3.933 4.170 0.001 0.000 0.243 77 I C 2.325 178.515 176.117 0.122 0.000 1.093 77 I CA 1.241 62.611 61.300 0.118 0.000 1.380 77 I CB -0.304 37.746 38.000 0.085 0.000 1.067 77 I HN 0.277 nan 8.210 nan 0.000 0.413 78 Q N 0.336 120.164 119.800 0.046 0.000 2.135 78 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 78 Q C 1.820 177.848 176.000 0.048 0.000 0.981 78 Q CA 1.385 57.188 55.803 -0.001 0.000 0.856 78 Q CB -0.068 28.666 28.738 -0.007 0.000 0.902 78 Q HN 0.568 nan 8.270 nan 0.000 0.425 79 Q N -0.151 119.692 119.800 0.072 0.000 2.360 79 Q HA 0.112 4.453 4.340 0.001 0.000 0.202 79 Q C 0.068 176.118 176.000 0.083 0.000 0.915 79 Q CA -0.325 55.519 55.803 0.069 0.000 0.943 79 Q CB 0.694 29.469 28.738 0.061 0.000 1.064 79 Q HN 0.040 nan 8.270 nan 0.000 0.511 80 S N 0.614 116.387 115.700 0.121 0.000 2.549 80 S HA 0.007 4.478 4.470 0.001 0.000 0.286 80 S C 0.966 175.608 174.600 0.070 0.000 1.314 80 S CA 0.013 58.275 58.200 0.104 0.000 1.062 80 S CB 0.612 63.899 63.200 0.144 0.000 0.865 80 S HN 0.197 nan 8.310 nan 0.000 0.498 81 K N 2.866 123.284 120.400 0.031 0.000 2.432 81 K HA 0.118 4.439 4.320 0.001 0.000 0.196 81 K C 0.574 177.162 176.600 -0.020 0.000 1.038 81 K CA 0.595 56.889 56.287 0.010 0.000 0.986 81 K CB -0.258 32.246 32.500 0.008 0.000 0.782 81 K HN 0.759 nan 8.250 nan 0.000 0.485 82 I N -1.764 118.779 120.570 -0.045 0.000 2.646 82 I HA 0.418 4.589 4.170 0.001 0.000 0.299 82 I C -2.913 173.059 176.117 -0.242 0.000 1.036 82 I CA -3.396 57.849 61.300 -0.092 0.000 1.074 82 I CB 1.835 39.813 38.000 -0.036 0.000 1.258 82 I HN -0.303 nan 8.210 nan 0.000 0.430 83 P HA 0.086 nan 4.420 nan 0.000 0.268 83 P C -0.633 176.509 177.300 -0.264 0.000 1.204 83 P CA -0.058 62.632 63.100 -0.685 0.000 0.768 83 P CB 0.848 32.374 31.700 -0.290 0.000 0.842 84 V N 5.631 125.493 119.914 -0.087 0.000 2.357 84 V HA 0.307 4.427 4.120 0.001 0.000 0.284 84 V C 0.504 176.732 176.094 0.224 0.000 1.018 84 V CA -0.462 61.942 62.300 0.173 0.000 0.841 84 V CB 0.906 32.898 31.823 0.282 0.000 0.991 84 V HN 0.396 nan 8.190 nan 0.000 0.437 85 I N 5.831 126.496 120.570 0.158 0.000 2.315 85 I HA 0.357 4.527 4.170 0.001 0.000 0.291 85 I C -0.297 175.922 176.117 0.170 0.000 1.006 85 I CA -0.367 61.023 61.300 0.151 0.000 1.265 85 I CB 1.225 39.276 38.000 0.084 0.000 1.387 85 I HN 0.341 nan 8.210 nan 0.000 0.475 86 I N 7.202 127.890 120.570 0.195 0.000 2.342 86 I HA 0.139 4.309 4.170 0.001 0.000 0.291 86 I C -0.636 175.632 176.117 0.252 0.000 1.010 86 I CA -0.364 61.069 61.300 0.222 0.000 1.308 86 I CB 1.019 39.151 38.000 0.219 0.000 1.400 86 I HN 0.431 nan 8.210 nan 0.000 0.488 87 Y N 7.247 127.597 120.300 0.083 0.000 2.345 87 Y HA 0.376 4.926 4.550 0.001 0.000 0.331 87 Y C -0.445 175.526 175.900 0.118 0.000 0.959 87 Y CA -1.469 56.672 58.100 0.069 0.000 1.204 87 Y CB 1.355 39.810 38.460 -0.008 0.000 1.135 87 Y HN 0.217 nan 8.280 nan 0.000 0.477 88 V N 8.468 128.474 119.914 0.152 0.000 2.415 88 V HA 0.191 4.312 4.120 0.001 0.000 0.267 88 V C -0.757 175.248 176.094 -0.149 0.000 1.042 88 V CA -0.057 62.254 62.300 0.017 0.000 1.000 88 V CB -0.664 31.186 31.823 0.046 0.000 1.015 88 V HN 0.715 nan 8.190 nan 0.000 0.478 89 Y N 6.973 127.060 120.300 -0.356 0.000 2.573 89 Y HA 0.523 5.073 4.550 0.001 0.000 0.328 89 Y C -2.793 172.961 175.900 -0.243 0.000 1.170 89 Y CA -1.650 56.165 58.100 -0.476 0.000 1.078 89 Y CB 2.468 40.312 38.460 -1.027 0.000 1.341 89 Y HN 0.458 nan 8.280 nan 0.000 0.459 90 P HA 0.276 nan 4.420 nan 0.000 0.277 90 P C -2.825 174.159 177.300 -0.527 0.000 1.276 90 P CA -1.555 60.871 63.100 -1.124 0.000 0.788 90 P CB 0.041 31.248 31.700 -0.822 0.000 1.114 91 P HA 0.031 nan 4.420 nan 0.000 0.264 91 P C 1.009 178.215 177.300 -0.157 0.000 1.183 91 P CA 1.697 64.678 63.100 -0.198 0.000 0.763 91 P CB -0.392 31.226 31.700 -0.137 0.000 0.807 92 G N 1.321 110.058 108.800 -0.104 0.000 2.195 92 G HA2 -0.187 3.774 3.960 0.001 0.000 0.246 92 G HA3 -0.187 3.774 3.960 0.001 0.000 0.246 92 G C 0.527 175.379 174.900 -0.079 0.000 0.984 92 G CA 0.054 45.105 45.100 -0.081 0.000 0.633 92 G HN 0.843 nan 8.290 nan 0.000 0.525 93 A N -0.110 122.649 122.820 -0.102 0.000 2.310 93 A HA 0.805 5.126 4.320 0.001 0.000 0.260 93 A C 0.850 178.404 177.584 -0.049 0.000 1.112 93 A CA 1.138 53.129 52.037 -0.077 0.000 0.804 93 A CB 0.531 19.476 19.000 -0.093 0.000 1.081 93 A HN 2.106 nan 8.150 nan 0.000 0.499 94 S N -1.293 114.388 115.700 -0.032 0.000 2.540 94 S HA 0.663 5.134 4.470 0.001 0.000 0.275 94 S C -0.625 173.968 174.600 -0.013 0.000 1.123 94 S CA -0.044 58.140 58.200 -0.028 0.000 0.907 94 S CB 1.643 64.825 63.200 -0.030 0.000 1.081 94 S HN 1.913 nan 8.310 nan 0.000 0.476 95 A N 2.000 124.807 122.820 -0.022 0.000 3.000 95 A HA 0.778 5.099 4.320 0.001 0.000 0.315 95 A C 0.499 178.046 177.584 -0.061 0.000 1.434 95 A CA -0.335 51.697 52.037 -0.010 0.000 1.108 95 A CB -0.909 18.095 19.000 0.008 0.000 1.171 95 A HN 1.437 nan 8.150 nan 0.000 0.524 96 A N 0.747 123.544 122.820 -0.038 0.000 2.269 96 A HA 0.786 5.106 4.320 0.001 0.000 0.327 96 A C 1.333 178.911 177.584 -0.011 0.000 1.112 96 A CA 0.391 52.391 52.037 -0.061 0.000 0.865 96 A CB 0.395 19.370 19.000 -0.042 0.000 1.227 96 A HN 1.527 nan 8.150 nan 0.000 0.498 97 S N -0.578 115.112 115.700 -0.017 0.000 4.136 97 S HA -0.405 4.065 4.470 0.001 0.000 0.538 97 S C 1.932 176.642 174.600 0.182 0.000 0.962 97 S CA 3.439 61.673 58.200 0.056 0.000 3.423 97 S CB -1.523 61.703 63.200 0.043 0.000 2.319 97 S HN 2.215 nan 8.310 nan 0.000 0.464 98 A N 0.848 123.785 122.820 0.195 0.000 1.978 98 A HA 0.072 4.393 4.320 0.001 0.000 0.220 98 A C 2.440 180.190 177.584 0.278 0.000 1.170 98 A CA 2.365 54.566 52.037 0.274 0.000 0.636 98 A CB -1.537 17.544 19.000 0.136 0.000 0.810 98 A HN 1.278 nan 8.150 nan 0.000 0.448 99 G N -1.459 107.442 108.800 0.168 0.000 2.471 99 G HA2 -0.087 3.873 3.960 0.001 0.000 0.219 99 G HA3 -0.087 3.873 3.960 0.001 0.000 0.219 99 G C 1.455 176.416 174.900 0.101 0.000 1.125 99 G CA 1.503 46.689 45.100 0.143 0.000 0.775 99 G HN 0.441 nan 8.290 nan 0.000 0.548 100 T N 0.410 114.979 114.554 0.025 0.000 2.746 100 T HA -0.120 4.231 4.350 0.001 0.000 0.267 100 T C 2.027 176.705 174.700 -0.037 0.000 1.039 100 T CA 1.253 63.286 62.100 -0.111 0.000 1.142 100 T CB -0.320 68.340 68.868 -0.346 0.000 0.866 100 T HN 0.432 nan 8.240 nan 0.000 0.444 101 Y N 0.994 121.337 120.300 0.071 0.000 2.200 101 Y HA 0.062 4.612 4.550 -0.001 0.000 0.290 101 Y C 2.244 178.176 175.900 0.053 0.000 1.137 101 Y CA 0.340 58.488 58.100 0.080 0.000 1.163 101 Y CB -0.682 37.884 38.460 0.176 0.000 0.988 101 Y HN 0.165 nan 8.280 nan 0.000 0.518 102 I N -0.121 120.582 120.570 0.221 0.000 2.151 102 I HA -0.394 3.777 4.170 0.001 0.000 0.243 102 I C 2.623 178.807 176.117 0.111 0.000 1.080 102 I CA 1.375 62.742 61.300 0.111 0.000 1.339 102 I CB -0.693 37.359 38.000 0.087 0.000 1.039 102 I HN 0.241 nan 8.210 nan 0.000 0.409 103 A N 0.985 123.877 122.820 0.119 0.000 1.845 103 A HA -0.176 4.144 4.320 0.001 0.000 0.215 103 A C 2.305 179.940 177.584 0.084 0.000 1.195 103 A CA 1.507 53.610 52.037 0.109 0.000 0.616 103 A CB -1.034 18.017 19.000 0.085 0.000 0.832 103 A HN 0.379 nan 8.150 nan 0.000 0.443 104 L N -0.492 120.769 121.223 0.064 0.000 2.081 104 L HA -0.177 4.164 4.340 0.001 0.000 0.212 104 L C 2.625 179.504 176.870 0.015 0.000 1.080 104 L CA 1.065 55.929 54.840 0.041 0.000 0.754 104 L CB -0.725 41.344 42.059 0.016 0.000 0.893 104 L HN 0.523 nan 8.230 nan 0.000 0.433 105 G N -0.657 108.156 108.800 0.022 0.000 2.708 105 G HA2 -0.117 3.844 3.960 0.001 0.000 0.210 105 G HA3 -0.117 3.844 3.960 0.001 0.000 0.210 105 G C 0.735 175.612 174.900 -0.038 0.000 1.141 105 G CA 0.579 45.671 45.100 -0.013 0.000 0.788 105 G HN 0.467 nan 8.290 nan 0.000 0.531 106 S N -1.428 114.277 115.700 0.008 0.000 2.693 106 S HA 0.350 4.820 4.470 0.001 0.000 0.276 106 S C 0.727 175.321 174.600 -0.011 0.000 1.192 106 S CA -0.577 57.643 58.200 0.033 0.000 0.994 106 S CB 1.037 64.323 63.200 0.143 0.000 1.012 106 S HN 0.288 nan 8.310 nan 0.000 0.550 107 H N -0.501 118.617 119.070 0.080 0.000 2.495 107 H HA 0.467 5.025 4.556 0.002 0.000 0.287 107 H C -0.162 175.223 175.328 0.094 0.000 1.033 107 H CA 0.824 56.921 56.048 0.082 0.000 1.307 107 H CB -0.047 29.763 29.762 0.080 0.000 1.401 107 H HN 0.338 nan 8.280 nan 0.000 0.555 108 L N 0.322 121.674 121.223 0.214 0.000 2.705 108 L HA 0.287 4.628 4.340 0.001 0.000 0.260 108 L C -1.729 175.227 176.870 0.143 0.000 0.921 108 L CA -0.322 54.612 54.840 0.158 0.000 0.948 108 L CB 1.363 43.515 42.059 0.154 0.000 1.427 108 L HN -0.032 nan 8.230 nan 0.000 0.432 109 I N 3.642 124.287 120.570 0.126 0.000 2.359 109 I HA 0.817 4.988 4.170 0.001 0.000 0.294 109 I C 0.200 176.393 176.117 0.128 0.000 0.987 109 I CA -0.505 60.875 61.300 0.135 0.000 1.225 109 I CB 1.693 39.769 38.000 0.126 0.000 1.366 109 I HN 0.693 nan 8.210 nan 0.000 0.466 110 A N 7.362 130.280 122.820 0.163 0.000 2.380 110 A HA 0.948 5.268 4.320 0.001 0.000 0.315 110 A C -0.682 177.102 177.584 0.332 0.000 1.101 110 A CA -0.739 51.409 52.037 0.185 0.000 0.771 110 A CB 1.772 20.781 19.000 0.015 0.000 1.287 110 A HN 0.750 nan 8.150 nan 0.000 0.436 111 M N 1.349 121.129 119.600 0.300 0.000 2.393 111 M HA 0.536 5.017 4.480 0.001 0.000 0.299 111 M C 0.026 176.501 176.300 0.292 0.000 1.103 111 M CA -0.462 54.990 55.300 0.253 0.000 0.910 111 M CB 2.208 34.893 32.600 0.142 0.000 1.659 111 M HN 0.876 nan 8.290 nan 0.000 0.445 112 A N 4.061 127.008 122.820 0.210 0.000 2.351 112 A HA 0.674 4.995 4.320 0.001 0.000 0.257 112 A C -2.405 175.236 177.584 0.095 0.000 1.087 112 A CA -1.330 50.821 52.037 0.189 0.000 0.798 112 A CB -0.481 18.571 19.000 0.088 0.000 1.033 112 A HN 0.462 nan 8.150 nan 0.000 0.488 113 P HA 0.080 nan 4.420 nan 0.000 0.261 113 P C 0.841 178.148 177.300 0.011 0.000 1.173 113 P CA 1.956 65.083 63.100 0.045 0.000 0.760 113 P CB 0.339 32.065 31.700 0.043 0.000 0.783 114 G N 1.536 110.340 108.800 0.006 0.000 2.157 114 G HA2 -0.181 3.780 3.960 0.001 0.000 0.239 114 G HA3 -0.181 3.780 3.960 0.001 0.000 0.239 114 G C 0.222 175.108 174.900 -0.022 0.000 0.982 114 G CA 0.303 45.395 45.100 -0.012 0.000 0.650 114 G HN 0.864 nan 8.290 nan 0.000 0.527 115 T N -2.314 112.233 114.554 -0.012 0.000 2.938 115 T HA 0.802 5.153 4.350 0.001 0.000 0.285 115 T C -0.067 174.628 174.700 -0.008 0.000 1.028 115 T CA 0.177 62.265 62.100 -0.020 0.000 1.005 115 T CB 2.329 71.184 68.868 -0.021 0.000 1.157 115 T HN 1.178 nan 8.240 nan 0.000 0.550 116 S N -0.330 115.358 115.700 -0.020 0.000 2.570 116 S HA 0.756 5.227 4.470 0.001 0.000 0.286 116 S C -1.365 173.197 174.600 -0.063 0.000 1.099 116 S CA -0.971 57.210 58.200 -0.032 0.000 0.913 116 S CB 0.961 64.140 63.200 -0.035 0.000 1.085 116 S HN 0.860 nan 8.310 nan 0.000 0.480 117 I N 2.813 123.315 120.570 -0.113 0.000 2.619 117 I HA 0.696 4.867 4.170 0.001 0.000 0.292 117 I C 0.185 176.000 176.117 -0.504 0.000 1.100 117 I CA 0.520 61.675 61.300 -0.241 0.000 1.043 117 I CB 1.427 39.316 38.000 -0.185 0.000 1.239 117 I HN 1.072 nan 8.210 nan 0.000 0.420 118 G N 4.488 112.865 108.800 -0.705 0.000 2.416 118 G HA2 0.350 4.310 3.960 0.001 0.000 0.203 118 G HA3 0.350 4.310 3.960 0.001 0.000 0.203 118 G C 0.073 174.743 174.900 -0.384 0.000 1.227 118 G CA -0.342 44.148 45.100 -1.016 0.000 1.041 118 G HN 2.196 nan 8.290 nan 0.000 0.546 119 A N -2.673 120.036 122.820 -0.185 0.000 2.429 119 A HA 0.022 4.343 4.320 0.001 0.000 0.290 119 A C 0.997 178.558 177.584 -0.039 0.000 1.439 119 A CA 1.490 53.496 52.037 -0.053 0.000 0.731 119 A CB -1.993 16.979 19.000 -0.046 0.000 1.138 119 A HN 2.335 nan 8.150 nan 0.000 0.384 120 C N 0.776 120.076 119.300 0.000 0.000 2.668 120 C HA 0.275 4.736 4.460 0.001 0.000 0.301 120 C C 1.213 176.230 174.990 0.045 0.000 1.351 120 C CA 0.044 59.076 59.018 0.024 0.000 1.757 120 C CB -1.373 26.371 27.740 0.007 0.000 2.179 120 C HN 0.770 nan 8.230 nan 0.000 0.586 121 R N 3.167 123.687 120.500 0.032 0.000 2.446 121 R HA 0.116 4.457 4.340 0.001 0.000 0.314 121 R C -2.288 174.001 176.300 -0.017 0.000 1.003 121 R CA -0.340 55.774 56.100 0.022 0.000 1.018 121 R CB 0.491 30.805 30.300 0.024 0.000 0.945 121 R HN 0.240 nan 8.270 nan 0.000 0.419 122 P HA 0.122 nan 4.420 nan 0.000 0.287 122 P C -0.482 176.782 177.300 -0.061 0.000 1.281 122 P CA -0.193 62.845 63.100 -0.104 0.000 0.781 122 P CB 0.677 32.290 31.700 -0.145 0.000 0.903 123 I N 0.064 120.580 120.570 -0.089 0.000 2.982 123 I HA 0.399 4.569 4.170 0.001 0.000 0.312 123 I C 0.307 176.345 176.117 -0.131 0.000 1.041 123 I CA -1.040 60.194 61.300 -0.111 0.000 1.053 123 I CB 1.809 39.719 38.000 -0.150 0.000 1.248 123 I HN 0.114 nan 8.210 nan 0.000 0.471 124 L N 1.642 122.772 121.223 -0.155 0.000 2.609 124 L HA 0.551 4.891 4.340 0.001 0.000 0.230 124 L C 0.882 177.639 176.870 -0.188 0.000 1.087 124 L CA 0.629 55.393 54.840 -0.126 0.000 0.874 124 L CB 0.563 42.579 42.059 -0.072 0.000 1.114 124 L HN 1.084 nan 8.230 nan 0.000 0.488 125 G N -1.169 107.411 108.800 -0.366 0.000 2.373 125 G HA2 0.077 4.038 3.960 0.001 0.000 0.250 125 G HA3 0.077 4.038 3.960 0.001 0.000 0.250 125 G C -2.050 172.353 174.900 -0.827 0.000 1.304 125 G CA -0.715 44.083 45.100 -0.504 0.000 0.948 125 G HN -0.158 nan 8.290 nan 0.000 0.474 126 Y N -0.346 119.955 120.300 0.002 0.000 2.406 126 Y HA 0.710 5.262 4.550 0.003 0.000 0.340 126 Y C 1.249 177.150 175.900 0.002 0.000 0.975 126 Y CA -0.025 58.076 58.100 0.002 0.000 1.056 126 Y CB 2.368 40.828 38.460 0.000 0.000 1.210 126 Y HN 0.579 nan 8.280 nan 0.000 0.448 127 S N 1.437 117.215 115.700 0.129 0.000 2.341 127 S HA 0.031 4.502 4.470 0.001 0.000 0.216 127 S C 0.599 175.235 174.600 0.061 0.000 1.034 127 S CA 1.351 59.591 58.200 0.067 0.000 0.964 127 S CB 0.202 63.428 63.200 0.043 0.000 0.882 127 S HN 0.861 nan 8.310 nan 0.000 0.469 128 Q N -0.949 118.889 119.800 0.063 0.000 3.096 128 Q HA 0.400 4.740 4.340 0.001 0.000 0.247 128 Q C 0.889 176.910 176.000 0.036 0.000 1.098 128 Q CA -0.688 55.140 55.803 0.041 0.000 0.536 128 Q CB -0.042 28.714 28.738 0.030 0.000 4.614 128 Q HN 0.125 nan 8.270 nan 0.000 0.294 129 N N -0.128 118.585 118.700 0.023 0.000 2.106 129 N HA 0.005 4.745 4.740 0.001 0.000 0.188 129 N C -0.013 175.503 175.510 0.010 0.000 1.029 129 N CA 1.414 54.471 53.050 0.011 0.000 0.848 129 N CB -0.086 38.405 38.487 0.007 0.000 1.007 129 N HN 0.462 nan 8.380 nan 0.000 0.423 130 G N -0.375 108.437 108.800 0.020 0.000 2.782 130 G HA2 0.552 4.513 3.960 0.001 0.000 0.280 130 G HA3 0.552 4.513 3.960 0.001 0.000 0.280 130 G C -0.929 173.997 174.900 0.043 0.000 1.526 130 G CA -0.172 44.941 45.100 0.022 0.000 1.083 130 G HN 0.261 nan 8.290 nan 0.000 0.552 131 S N 1.287 117.033 115.700 0.077 0.000 2.671 131 S HA 0.758 5.229 4.470 0.001 0.000 0.270 131 S C -1.538 173.171 174.600 0.181 0.000 1.166 131 S CA -0.910 57.347 58.200 0.095 0.000 0.868 131 S CB 1.659 64.900 63.200 0.069 0.000 1.190 131 S HN 1.401 nan 8.310 nan 0.000 0.494 132 I N 0.840 121.489 120.570 0.131 0.000 2.651 132 I HA 0.420 4.591 4.170 0.001 0.000 0.287 132 I C -2.038 174.070 176.117 -0.015 0.000 1.244 132 I CA -0.730 60.633 61.300 0.104 0.000 1.061 132 I CB 1.213 39.309 38.000 0.159 0.000 1.286 132 I HN 0.855 nan 8.210 nan 0.000 0.434 133 I N 7.237 127.746 120.570 -0.103 0.000 2.352 133 I HA 0.175 4.345 4.170 0.001 0.000 0.290 133 I C 0.540 176.606 176.117 -0.084 0.000 1.036 133 I CA -0.394 60.857 61.300 -0.081 0.000 1.336 133 I CB 0.808 38.758 38.000 -0.084 0.000 1.407 133 I HN 0.430 nan 8.210 nan 0.000 0.497 134 E N 5.344 125.520 120.200 -0.041 0.000 2.366 134 E HA 0.348 4.699 4.350 0.001 0.000 0.266 134 E C -0.146 176.444 176.600 -0.017 0.000 1.051 134 E CA -0.383 56.002 56.400 -0.025 0.000 0.884 134 E CB 1.290 30.987 29.700 -0.004 0.000 1.006 134 E HN 0.604 nan 8.360 nan 0.000 0.417 135 A N 4.298 127.117 122.820 -0.002 0.000 2.363 135 A HA 0.394 4.715 4.320 0.001 0.000 0.270 135 A C -1.953 175.652 177.584 0.035 0.000 1.121 135 A CA -1.282 50.767 52.037 0.021 0.000 0.800 135 A CB -0.296 18.734 19.000 0.050 0.000 1.052 135 A HN 0.346 nan 8.150 nan 0.000 0.493 136 P HA 0.007 nan 4.420 nan 0.000 0.267 136 P C -1.944 175.387 177.300 0.052 0.000 1.195 136 P CA -0.796 62.324 63.100 0.034 0.000 0.773 136 P CB -0.019 31.696 31.700 0.025 0.000 0.837 137 P HA -0.171 nan 4.420 nan 0.000 0.220 137 P C 1.262 178.599 177.300 0.063 0.000 1.148 137 P CA 1.592 64.724 63.100 0.053 0.000 0.803 137 P CB -0.248 31.474 31.700 0.037 0.000 0.782 138 A N 0.447 123.296 122.820 0.049 0.000 1.851 138 A HA -0.206 4.115 4.320 0.001 0.000 0.216 138 A C 2.217 179.841 177.584 0.066 0.000 1.195 138 A CA 1.963 54.026 52.037 0.043 0.000 0.622 138 A CB -1.661 17.351 19.000 0.020 0.000 0.831 138 A HN 0.179 nan 8.150 nan 0.000 0.444 139 I N -0.181 120.435 120.570 0.077 0.000 2.546 139 I HA -0.113 4.058 4.170 0.001 0.000 0.255 139 I C 2.232 178.507 176.117 0.263 0.000 1.163 139 I CA 2.041 63.412 61.300 0.118 0.000 1.457 139 I CB -0.545 37.523 38.000 0.113 0.000 1.092 139 I HN 0.326 nan 8.210 nan 0.000 0.434 140 T N 1.117 115.808 114.554 0.229 0.000 2.746 140 T HA -0.116 4.235 4.350 0.001 0.000 0.267 140 T C 1.700 176.533 174.700 0.222 0.000 1.039 140 T CA 1.548 63.803 62.100 0.258 0.000 1.142 140 T CB -0.383 68.577 68.868 0.154 0.000 0.866 140 T HN 0.347 nan 8.240 nan 0.000 0.444 141 N N 0.637 119.424 118.700 0.145 0.000 2.289 141 N HA -0.074 4.667 4.740 0.001 0.000 0.184 141 N C 1.482 177.042 175.510 0.083 0.000 1.016 141 N CA 0.771 53.881 53.050 0.100 0.000 0.872 141 N CB -0.453 38.075 38.487 0.068 0.000 0.973 141 N HN 0.556 nan 8.380 nan 0.000 0.433 142 Y N 0.603 120.894 120.300 -0.015 0.000 2.133 142 Y HA -0.119 4.429 4.550 -0.004 0.000 0.287 142 Y C 1.952 177.815 175.900 -0.062 0.000 1.134 142 Y CA 1.469 59.494 58.100 -0.125 0.000 1.133 142 Y CB -0.680 37.583 38.460 -0.327 0.000 0.987 142 Y HN -0.110 nan 8.280 nan 0.000 0.502 143 F N 0.035 119.966 119.950 -0.032 0.000 2.186 143 F HA -0.239 4.291 4.527 0.005 0.000 0.299 143 F C 2.342 178.198 175.800 0.094 0.000 1.090 143 F CA 0.915 58.928 58.000 0.022 0.000 1.307 143 F CB -0.356 38.773 39.000 0.215 0.000 1.019 143 F HN 0.081 nan 8.300 nan 0.000 0.489 144 I N 0.318 121.026 120.570 0.229 0.000 2.151 144 I HA -0.368 3.803 4.170 0.001 0.000 0.243 144 I C 2.614 178.761 176.117 0.050 0.000 1.080 144 I CA 1.892 63.267 61.300 0.125 0.000 1.339 144 I CB -1.582 36.465 38.000 0.079 0.000 1.039 144 I HN 0.129 nan 8.210 nan 0.000 0.409 145 A N -0.587 122.222 122.820 -0.018 0.000 1.930 145 A HA -0.215 4.106 4.320 0.001 0.000 0.215 145 A C 2.283 179.829 177.584 -0.062 0.000 1.176 145 A CA 0.677 52.684 52.037 -0.050 0.000 0.632 145 A CB -0.899 18.063 19.000 -0.063 0.000 0.819 145 A HN 0.422 nan 8.150 nan 0.000 0.445 146 Y N 0.323 120.427 120.300 -0.327 0.000 2.114 146 Y HA -0.223 4.325 4.550 -0.003 0.000 0.282 146 Y C 2.017 177.929 175.900 0.020 0.000 1.165 146 Y CA 1.772 59.718 58.100 -0.257 0.000 1.148 146 Y CB -0.327 37.827 38.460 -0.509 0.000 0.972 146 Y HN 0.302 nan 8.280 nan 0.000 0.504 147 I N -0.209 120.427 120.570 0.111 0.000 2.252 147 I HA -0.313 3.858 4.170 0.001 0.000 0.245 147 I C 2.344 178.416 176.117 -0.075 0.000 1.102 147 I CA 1.311 62.626 61.300 0.025 0.000 1.385 147 I CB -0.280 37.757 38.000 0.061 0.000 1.064 147 I HN 0.198 nan 8.210 nan 0.000 0.414 148 K N 0.323 120.687 120.400 -0.059 0.000 2.074 148 K HA -0.180 4.141 4.320 0.001 0.000 0.209 148 K C 2.130 178.682 176.600 -0.080 0.000 1.048 148 K CA 2.003 58.246 56.287 -0.074 0.000 0.926 148 K CB -0.220 32.246 32.500 -0.056 0.000 0.713 148 K HN 0.377 nan 8.250 nan 0.000 0.444 149 S N 1.718 117.363 115.700 -0.093 0.000 2.368 149 S HA -0.073 4.398 4.470 0.001 0.000 0.224 149 S C 2.124 176.654 174.600 -0.116 0.000 1.029 149 S CA 0.877 59.022 58.200 -0.092 0.000 0.988 149 S CB -0.373 62.777 63.200 -0.084 0.000 0.838 149 S HN 0.175 nan 8.310 nan 0.000 0.462 150 L N 1.484 122.594 121.223 -0.188 0.000 2.013 150 L HA -0.199 4.141 4.340 0.001 0.000 0.212 150 L C 2.951 179.769 176.870 -0.087 0.000 1.073 150 L CA 1.398 56.142 54.840 -0.160 0.000 0.753 150 L CB -0.887 41.052 42.059 -0.200 0.000 0.890 150 L HN 0.372 nan 8.230 nan 0.000 0.432 151 A N -0.566 122.206 122.820 -0.080 0.000 1.858 151 A HA -0.268 4.052 4.320 0.001 0.000 0.216 151 A C 2.296 179.856 177.584 -0.040 0.000 1.190 151 A CA 1.824 53.829 52.037 -0.053 0.000 0.617 151 A CB -0.736 18.220 19.000 -0.074 0.000 0.827 151 A HN 0.498 nan 8.150 nan 0.000 0.443 152 Q N 0.079 119.851 119.800 -0.046 0.000 2.045 152 Q HA -0.270 4.071 4.340 0.001 0.000 0.206 152 Q C 1.847 177.838 176.000 -0.015 0.000 0.991 152 Q CA 2.290 58.076 55.803 -0.029 0.000 0.851 152 Q CB -0.440 28.279 28.738 -0.030 0.000 0.911 152 Q HN 0.761 nan 8.270 nan 0.000 0.418 153 E N 0.158 120.342 120.200 -0.027 0.000 2.147 153 E HA -0.178 4.173 4.350 0.001 0.000 0.199 153 E C 1.938 178.539 176.600 0.001 0.000 1.005 153 E CA 1.727 58.116 56.400 -0.019 0.000 0.810 153 E CB -0.004 29.669 29.700 -0.044 0.000 0.736 153 E HN 0.574 nan 8.360 nan 0.000 0.460 154 S N -1.547 114.153 115.700 -0.001 0.000 2.503 154 S HA 0.227 4.698 4.470 0.001 0.000 0.215 154 S C 1.283 175.912 174.600 0.049 0.000 1.003 154 S CA 0.284 58.497 58.200 0.022 0.000 0.910 154 S CB 1.060 64.263 63.200 0.005 0.000 0.790 154 S HN 0.305 nan 8.310 nan 0.000 0.514 155 G N 1.521 110.340 108.800 0.031 0.000 2.325 155 G HA2 -0.173 3.788 3.960 0.001 0.000 0.248 155 G HA3 -0.173 3.788 3.960 0.001 0.000 0.248 155 G C -0.190 174.726 174.900 0.025 0.000 1.108 155 G CA -0.331 44.786 45.100 0.029 0.000 0.881 155 G HN 0.591 nan 8.290 nan 0.000 0.494 156 R N -0.742 119.767 120.500 0.015 0.000 2.939 156 R HA 0.409 4.750 4.340 0.001 0.000 0.254 156 R C 0.092 176.387 176.300 -0.009 0.000 1.123 156 R CA -1.107 55.004 56.100 0.018 0.000 1.020 156 R CB 0.656 30.975 30.300 0.030 0.000 1.206 156 R HN 0.111 nan 8.270 nan 0.000 0.491 157 N N 1.481 120.173 118.700 -0.014 0.000 2.543 157 N HA -0.040 4.701 4.740 0.001 0.000 0.289 157 N C 0.638 176.072 175.510 -0.128 0.000 1.223 157 N CA 0.026 53.040 53.050 -0.059 0.000 1.080 157 N CB 0.758 39.213 38.487 -0.053 0.000 1.450 157 N HN 0.642 nan 8.380 nan 0.000 0.501 158 A N 2.471 125.230 122.820 -0.101 0.000 1.997 158 A HA -0.208 4.113 4.320 0.001 0.000 0.221 158 A C 2.048 179.533 177.584 -0.164 0.000 1.172 158 A CA 2.008 53.973 52.037 -0.120 0.000 0.645 158 A CB -0.424 18.528 19.000 -0.080 0.000 0.813 158 A HN 0.596 nan 8.150 nan 0.000 0.454 159 T N -0.069 114.389 114.554 -0.160 0.000 2.851 159 T HA 0.000 4.351 4.350 0.001 0.000 0.262 159 T C 1.773 176.305 174.700 -0.281 0.000 1.043 159 T CA 1.134 63.127 62.100 -0.178 0.000 1.140 159 T CB -0.194 68.594 68.868 -0.132 0.000 0.872 159 T HN 0.327 nan 8.240 nan 0.000 0.446 160 I N 2.077 122.430 120.570 -0.361 0.000 2.202 160 I HA -0.055 4.116 4.170 0.001 0.000 0.242 160 I C 3.041 178.601 176.117 -0.928 0.000 1.091 160 I CA 1.021 61.975 61.300 -0.576 0.000 1.368 160 I CB -1.728 35.929 38.000 -0.573 0.000 1.058 160 I HN 0.187 nan 8.210 nan 0.000 0.410 161 A N 0.906 123.237 122.820 -0.815 0.000 1.896 161 A HA -0.320 4.001 4.320 0.001 0.000 0.220 161 A C 2.371 179.604 177.584 -0.585 0.000 1.206 161 A CA 2.448 53.973 52.037 -0.853 0.000 0.647 161 A CB -0.986 17.824 19.000 -0.317 0.000 0.828 161 A HN 0.573 nan 8.150 nan 0.000 0.455 162 E N -0.112 119.882 120.200 -0.342 0.000 2.118 162 E HA -0.242 4.109 4.350 0.001 0.000 0.195 162 E C 1.818 178.326 176.600 -0.154 0.000 0.992 162 E CA 1.420 57.716 56.400 -0.174 0.000 0.804 162 E CB -0.218 29.406 29.700 -0.126 0.000 0.741 162 E HN 0.757 nan 8.360 nan 0.000 0.458 163 E N -0.191 119.854 120.200 -0.259 0.000 2.204 163 E HA -0.171 4.180 4.350 0.001 0.000 0.195 163 E C 1.931 178.517 176.600 -0.023 0.000 0.990 163 E CA 0.809 57.109 56.400 -0.165 0.000 0.821 163 E CB -0.287 29.277 29.700 -0.227 0.000 0.750 163 E HN 0.482 nan 8.360 nan 0.000 0.477 164 F N 0.728 120.630 119.950 -0.079 0.000 2.154 164 F HA -0.233 4.295 4.527 0.002 0.000 0.301 164 F C 2.247 178.015 175.800 -0.053 0.000 1.087 164 F CA 0.506 58.458 58.000 -0.079 0.000 1.274 164 F CB -0.228 38.694 39.000 -0.129 0.000 1.009 164 F HN 0.004 nan 8.300 nan 0.000 0.485 165 I N -0.345 120.312 120.570 0.144 0.000 2.385 165 I HA -0.186 3.985 4.170 0.001 0.000 0.244 165 I C 2.651 178.808 176.117 0.067 0.000 1.089 165 I CA 1.516 62.877 61.300 0.103 0.000 1.410 165 I CB -0.880 37.196 38.000 0.126 0.000 1.117 165 I HN 0.093 nan 8.210 nan 0.000 0.429 166 T N -1.101 113.475 114.554 0.038 0.000 2.821 166 T HA -0.116 4.235 4.350 0.001 0.000 0.267 166 T C 1.493 176.205 174.700 0.021 0.000 1.046 166 T CA 1.097 63.212 62.100 0.024 0.000 1.139 166 T CB -0.245 68.625 68.868 0.003 0.000 0.871 166 T HN 0.201 nan 8.240 nan 0.000 0.454 167 K N 0.820 121.232 120.400 0.020 0.000 2.593 167 K HA 0.182 4.503 4.320 0.001 0.000 0.208 167 K C -0.138 176.486 176.600 0.040 0.000 1.051 167 K CA -0.032 56.268 56.287 0.022 0.000 1.111 167 K CB 0.342 32.845 32.500 0.005 0.000 0.849 167 K HN 0.087 nan 8.250 nan 0.000 0.479 168 D N 1.657 122.088 120.400 0.051 0.000 2.739 168 D HA -0.210 4.431 4.640 0.001 0.000 0.230 168 D C -0.776 175.567 176.300 0.072 0.000 1.167 168 D CA 0.428 54.462 54.000 0.057 0.000 0.640 168 D CB -0.629 40.193 40.800 0.037 0.000 1.045 168 D HN 0.175 nan 8.370 nan 0.000 0.421 169 L N 0.410 121.706 121.223 0.121 0.000 2.418 169 L HA 0.303 4.644 4.340 0.001 0.000 0.274 169 L C 0.218 177.200 176.870 0.187 0.000 1.135 169 L CA 0.349 55.287 54.840 0.163 0.000 0.870 169 L CB 1.230 43.398 42.059 0.182 0.000 1.154 169 L HN 0.037 nan 8.230 nan 0.000 0.462 170 S N 5.035 120.790 115.700 0.091 0.000 2.593 170 S HA 0.786 5.257 4.470 0.001 0.000 0.297 170 S C -0.728 173.917 174.600 0.075 0.000 1.112 170 S CA -0.713 57.495 58.200 0.012 0.000 1.043 170 S CB 0.695 63.893 63.200 -0.003 0.000 1.054 170 S HN 0.598 nan 8.310 nan 0.000 0.516 171 L N 3.024 124.272 121.223 0.043 0.000 2.408 171 L HA 0.481 4.821 4.340 0.001 0.000 0.268 171 L C 0.403 177.316 176.870 0.071 0.000 0.986 171 L CA -0.958 53.954 54.840 0.119 0.000 0.820 171 L CB 2.398 44.594 42.059 0.229 0.000 1.303 171 L HN 0.778 nan 8.230 nan 0.000 0.411 172 T N -1.518 113.084 114.554 0.079 0.000 2.868 172 T HA 0.239 4.589 4.350 0.001 0.000 0.292 172 T C -2.013 172.724 174.700 0.062 0.000 1.028 172 T CA -1.477 60.654 62.100 0.052 0.000 1.059 172 T CB 1.194 70.087 68.868 0.042 0.000 0.991 172 T HN 0.326 nan 8.240 nan 0.000 0.531 173 P HA -0.014 nan 4.420 nan 0.000 0.220 173 P C 1.111 178.443 177.300 0.053 0.000 1.148 173 P CA 0.874 64.011 63.100 0.063 0.000 0.803 173 P CB 0.109 31.847 31.700 0.064 0.000 0.782 174 E N -0.525 119.694 120.200 0.031 0.000 2.076 174 E HA -0.107 4.243 4.350 0.001 0.000 0.190 174 E C 1.907 178.484 176.600 -0.039 0.000 0.979 174 E CA 0.879 57.280 56.400 0.001 0.000 0.807 174 E CB -0.597 29.099 29.700 -0.006 0.000 0.761 174 E HN 0.326 nan 8.360 nan 0.000 0.454 175 E N 0.711 120.891 120.200 -0.035 0.000 2.013 175 E HA -0.284 4.067 4.350 0.001 0.000 0.202 175 E C 2.104 178.705 176.600 0.001 0.000 1.018 175 E CA 1.254 57.595 56.400 -0.098 0.000 0.834 175 E CB -0.323 29.430 29.700 0.088 0.000 0.770 175 E HN 0.260 nan 8.360 nan 0.000 0.459 176 A N 1.190 124.104 122.820 0.157 0.000 1.909 176 A HA -0.276 4.044 4.320 0.001 0.000 0.221 176 A C 2.256 179.927 177.584 0.144 0.000 1.223 176 A CA 2.146 54.309 52.037 0.209 0.000 0.658 176 A CB -0.947 18.151 19.000 0.165 0.000 0.831 176 A HN 0.315 nan 8.150 nan 0.000 0.462 177 L N 0.192 121.459 121.223 0.074 0.000 2.141 177 L HA -0.128 4.212 4.340 0.001 0.000 0.209 177 L C 2.435 179.314 176.870 0.014 0.000 1.094 177 L CA 2.614 57.485 54.840 0.051 0.000 0.763 177 L CB -0.401 41.682 42.059 0.039 0.000 0.908 177 L HN 0.608 nan 8.230 nan 0.000 0.437 178 K N -1.307 119.056 120.400 -0.060 0.000 2.031 178 K HA -0.195 4.126 4.320 0.001 0.000 0.205 178 K C 1.856 178.399 176.600 -0.094 0.000 1.049 178 K CA 1.761 57.972 56.287 -0.128 0.000 0.939 178 K CB -0.962 31.398 32.500 -0.234 0.000 0.717 178 K HN 0.391 nan 8.250 nan 0.000 0.438 179 Y N 1.320 121.636 120.300 0.027 0.000 2.716 179 Y HA 0.001 4.553 4.550 0.003 0.000 0.302 179 Y C 1.487 177.395 175.900 0.014 0.000 1.160 179 Y CA 0.354 58.464 58.100 0.016 0.000 1.362 179 Y CB -0.184 38.287 38.460 0.018 0.000 0.988 179 Y HN 0.534 nan 8.280 nan 0.000 0.546 180 G N -0.399 108.484 108.800 0.138 0.000 2.166 180 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 180 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 180 G C 0.979 175.942 174.900 0.106 0.000 0.986 180 G CA 0.560 45.718 45.100 0.097 0.000 0.683 180 G HN 0.322 nan 8.290 nan 0.000 0.527 181 V N 0.481 120.486 119.914 0.152 0.000 2.343 181 V HA 0.037 4.158 4.120 0.001 0.000 0.247 181 V C 1.768 177.946 176.094 0.141 0.000 1.051 181 V CA 2.298 64.695 62.300 0.161 0.000 1.036 181 V CB -0.489 31.490 31.823 0.260 0.000 0.654 181 V HN 0.835 nan 8.190 nan 0.000 0.451 182 I N -3.528 117.119 120.570 0.128 0.000 3.170 182 I HA 0.624 4.795 4.170 0.001 0.000 0.312 182 I C 0.629 176.800 176.117 0.089 0.000 1.085 182 I CA -0.715 60.651 61.300 0.109 0.000 0.999 182 I CB 2.050 40.118 38.000 0.114 0.000 1.233 182 I HN -0.210 nan 8.210 nan 0.000 0.467 183 E N 1.258 121.508 120.200 0.083 0.000 2.306 183 E HA 0.283 4.634 4.350 0.001 0.000 0.201 183 E C -0.432 176.203 176.600 0.057 0.000 0.874 183 E CA 0.416 56.856 56.400 0.067 0.000 0.972 183 E CB 0.731 30.473 29.700 0.070 0.000 0.957 183 E HN 0.454 nan 8.360 nan 0.000 0.492 184 V N 1.592 121.541 119.914 0.059 0.000 2.540 184 V HA 0.391 4.511 4.120 0.001 0.000 0.302 184 V C -0.536 175.596 176.094 0.062 0.000 1.035 184 V CA -1.007 61.318 62.300 0.042 0.000 0.873 184 V CB 2.007 33.834 31.823 0.007 0.000 0.992 184 V HN -0.143 nan 8.190 nan 0.000 0.428 185 V N 3.778 123.729 119.914 0.061 0.000 2.394 185 V HA 0.882 5.003 4.120 0.001 0.000 0.282 185 V C 0.273 176.418 176.094 0.084 0.000 1.031 185 V CA -0.146 62.208 62.300 0.090 0.000 0.881 185 V CB 1.358 33.226 31.823 0.075 0.000 0.982 185 V HN 1.083 nan 8.190 nan 0.000 0.451 186 A N 4.513 127.419 122.820 0.143 0.000 2.517 186 A HA 0.631 4.951 4.320 0.001 0.000 0.297 186 A C 0.427 178.163 177.584 0.254 0.000 1.050 186 A CA -0.669 51.438 52.037 0.117 0.000 0.694 186 A CB 1.467 20.444 19.000 -0.039 0.000 1.277 186 A HN 0.749 nan 8.150 nan 0.000 0.400 187 R N 0.334 120.945 120.500 0.186 0.000 2.090 187 R HA 0.033 4.374 4.340 0.001 0.000 0.228 187 R C -0.118 176.377 176.300 0.326 0.000 1.110 187 R CA 1.872 58.099 56.100 0.212 0.000 0.973 187 R CB 0.029 30.404 30.300 0.125 0.000 0.869 187 R HN 0.917 nan 8.270 nan 0.000 0.440 188 D N -2.620 117.937 120.400 0.262 0.000 2.677 188 D HA 0.072 4.712 4.640 0.001 0.000 0.298 188 D C 0.684 177.011 176.300 0.046 0.000 1.250 188 D CA -0.758 53.387 54.000 0.241 0.000 0.888 188 D CB 0.195 41.101 40.800 0.177 0.000 1.397 188 D HN -0.330 nan 8.370 nan 0.000 0.461 189 I N 0.210 120.768 120.570 -0.020 0.000 2.264 189 I HA -0.211 3.959 4.170 0.001 0.000 0.248 189 I C 1.884 177.912 176.117 -0.148 0.000 1.111 189 I CA 1.524 62.740 61.300 -0.139 0.000 1.382 189 I CB -1.250 36.719 38.000 -0.052 0.000 1.060 189 I HN 0.560 nan 8.210 nan 0.000 0.418 190 N N 1.075 119.737 118.700 -0.062 0.000 2.120 190 N HA -0.252 4.489 4.740 0.001 0.000 0.188 190 N C 1.881 177.353 175.510 -0.063 0.000 1.024 190 N CA 1.682 54.698 53.050 -0.057 0.000 0.852 190 N CB -0.060 38.420 38.487 -0.011 0.000 1.003 190 N HN 0.392 nan 8.380 nan 0.000 0.424 191 E N -0.843 119.329 120.200 -0.047 0.000 2.112 191 E HA -0.108 4.242 4.350 0.001 0.000 0.190 191 E C 1.841 178.392 176.600 -0.082 0.000 0.979 191 E CA 0.342 56.721 56.400 -0.035 0.000 0.814 191 E CB -0.133 29.570 29.700 0.006 0.000 0.762 191 E HN 0.310 nan 8.360 nan 0.000 0.460 192 L N 1.205 122.319 121.223 -0.180 0.000 2.013 192 L HA -0.215 4.125 4.340 0.001 0.000 0.212 192 L C 2.062 178.812 176.870 -0.200 0.000 1.073 192 L CA 1.716 56.385 54.840 -0.285 0.000 0.753 192 L CB -0.542 41.155 42.059 -0.603 0.000 0.890 192 L HN 0.244 nan 8.230 nan 0.000 0.432 193 L N -1.261 119.822 121.223 -0.232 0.000 2.109 193 L HA -0.197 4.144 4.340 0.001 0.000 0.207 193 L C 2.563 179.457 176.870 0.041 0.000 1.086 193 L CA 1.133 55.834 54.840 -0.231 0.000 0.760 193 L CB -0.402 41.459 42.059 -0.329 0.000 0.910 193 L HN 0.251 nan 8.230 nan 0.000 0.437 194 K N 0.301 120.704 120.400 0.005 0.000 1.985 194 K HA -0.178 4.143 4.320 0.001 0.000 0.210 194 K C 2.027 178.660 176.600 0.054 0.000 1.047 194 K CA 1.501 57.810 56.287 0.037 0.000 0.932 194 K CB -0.029 32.478 32.500 0.011 0.000 0.716 194 K HN 0.138 nan 8.250 nan 0.000 0.439 195 K N 0.135 120.553 120.400 0.031 0.000 2.439 195 K HA 0.021 4.342 4.320 0.001 0.000 0.197 195 K C 1.499 178.132 176.600 0.056 0.000 1.041 195 K CA 0.714 57.020 56.287 0.032 0.000 0.970 195 K CB 0.282 32.790 32.500 0.013 0.000 0.773 195 K HN -0.002 nan 8.250 nan 0.000 0.479 196 S N 0.551 116.318 115.700 0.113 0.000 2.535 196 S HA 0.040 4.511 4.470 0.001 0.000 0.214 196 S C 0.373 175.061 174.600 0.147 0.000 0.980 196 S CA -0.358 57.949 58.200 0.178 0.000 0.907 196 S CB -0.002 63.406 63.200 0.348 0.000 0.790 196 S HN 0.256 nan 8.310 nan 0.000 0.510 197 N N 1.924 120.706 118.700 0.136 0.000 2.458 197 N HA 0.217 4.958 4.740 0.001 0.000 0.258 197 N C 0.975 176.444 175.510 -0.068 0.000 1.219 197 N CA 1.096 54.140 53.050 -0.010 0.000 0.902 197 N CB 0.464 38.978 38.487 0.045 0.000 1.076 197 N HN 0.315 nan 8.380 nan 0.000 0.455 198 G N 2.326 111.039 108.800 -0.145 0.000 2.321 198 G HA2 -0.295 3.666 3.960 0.001 0.000 0.287 198 G HA3 -0.295 3.666 3.960 0.001 0.000 0.287 198 G C 0.257 175.113 174.900 -0.073 0.000 1.018 198 G CA 0.437 45.474 45.100 -0.104 0.000 0.855 198 G HN 0.552 nan 8.290 nan 0.000 0.507 199 M N -0.983 118.571 119.600 -0.077 0.000 2.342 199 M HA 0.479 4.960 4.480 0.001 0.000 0.332 199 M C 0.484 176.764 176.300 -0.033 0.000 1.166 199 M CA -0.649 54.632 55.300 -0.033 0.000 1.086 199 M CB 1.351 33.956 32.600 0.009 0.000 1.541 199 M HN 0.054 nan 8.290 nan 0.000 0.462 200 K N 1.429 121.827 120.400 -0.004 0.000 2.183 200 K HA 0.252 4.573 4.320 0.001 0.000 0.274 200 K C -0.506 176.154 176.600 0.099 0.000 1.009 200 K CA -0.362 55.940 56.287 0.025 0.000 0.888 200 K CB 1.013 33.495 32.500 -0.030 0.000 1.078 200 K HN 0.696 nan 8.250 nan 0.000 0.459 201 T N 1.858 116.517 114.554 0.176 0.000 2.946 201 T HA 0.044 4.395 4.350 0.001 0.000 0.312 201 T C 0.769 175.655 174.700 0.310 0.000 1.066 201 T CA -0.327 61.925 62.100 0.254 0.000 1.138 201 T CB 0.531 69.587 68.868 0.313 0.000 1.014 201 T HN 0.416 nan 8.240 nan 0.000 0.544 202 K N 1.360 121.898 120.400 0.229 0.000 2.432 202 K HA 0.227 4.548 4.320 0.001 0.000 0.196 202 K C 0.876 177.604 176.600 0.214 0.000 1.038 202 K CA 0.420 56.827 56.287 0.199 0.000 0.986 202 K CB -0.677 31.890 32.500 0.113 0.000 0.782 202 K HN 0.882 nan 8.250 nan 0.000 0.485 203 I N -3.325 117.315 120.570 0.116 0.000 2.894 203 I HA 0.454 4.625 4.170 0.001 0.000 0.302 203 I C -2.966 173.001 176.117 -0.250 0.000 1.188 203 I CA -3.040 58.194 61.300 -0.111 0.000 1.014 203 I CB 2.482 40.340 38.000 -0.237 0.000 1.242 203 I HN -0.349 nan 8.210 nan 0.000 0.430 204 P HA 0.167 nan 4.420 nan 0.000 0.271 204 P C -0.915 176.362 177.300 -0.038 0.000 1.233 204 P CA -0.225 62.594 63.100 -0.468 0.000 0.789 204 P CB 0.641 32.062 31.700 -0.465 0.000 0.951 205 V N 2.137 122.054 119.914 0.005 0.000 2.407 205 V HA 0.276 4.397 4.120 0.001 0.000 0.291 205 V C 0.884 176.991 176.094 0.022 0.000 1.018 205 V CA -0.545 61.802 62.300 0.078 0.000 0.842 205 V CB 0.444 32.270 31.823 0.005 0.000 0.996 205 V HN 0.780 nan 8.190 nan 0.000 0.426 206 N N 3.357 122.077 118.700 0.032 0.000 2.686 206 N HA -0.288 4.453 4.740 0.001 0.000 0.249 206 N C 1.138 176.646 175.510 -0.003 0.000 1.082 206 N CA 0.961 54.019 53.050 0.014 0.000 0.725 206 N CB -0.463 38.032 38.487 0.014 0.000 1.009 206 N HN 1.394 nan 8.380 nan 0.000 0.545 207 G N -1.169 107.616 108.800 -0.025 0.000 2.218 207 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 207 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 207 G C -0.161 174.714 174.900 -0.042 0.000 0.994 207 G CA 0.048 45.127 45.100 -0.035 0.000 0.637 207 G HN 0.329 nan 8.290 nan 0.000 0.505 208 R N -0.023 120.456 120.500 -0.035 0.000 2.437 208 R HA 0.503 4.843 4.340 0.001 0.000 0.310 208 R C -0.654 175.641 176.300 -0.008 0.000 0.955 208 R CA -0.819 55.282 56.100 0.002 0.000 0.851 208 R CB 1.004 31.319 30.300 0.025 0.000 1.161 208 R HN 0.178 nan 8.270 nan 0.000 0.446 209 Y N 1.091 121.411 120.300 0.032 0.000 2.702 209 Y HA 0.002 4.552 4.550 0.000 0.000 0.336 209 Y C 0.817 176.729 175.900 0.021 0.000 1.235 209 Y CA 0.690 58.812 58.100 0.036 0.000 1.492 209 Y CB 0.674 39.148 38.460 0.024 0.000 1.308 209 Y HN 0.155 nan 8.280 nan 0.000 0.589 210 V N 2.819 122.851 119.914 0.198 0.000 2.628 210 V HA 0.318 4.438 4.120 0.001 0.000 0.306 210 V C -0.171 175.959 176.094 0.061 0.000 1.045 210 V CA -0.905 61.447 62.300 0.086 0.000 0.905 210 V CB 2.166 34.004 31.823 0.026 0.000 0.997 210 V HN 0.763 nan 8.190 nan 0.000 0.436 211 T N 5.764 120.318 114.554 -0.001 0.000 2.758 211 T HA 0.561 4.912 4.350 0.001 0.000 0.285 211 T C -0.437 174.182 174.700 -0.134 0.000 0.981 211 T CA -0.369 61.702 62.100 -0.049 0.000 0.965 211 T CB 0.160 69.002 68.868 -0.043 0.000 0.927 211 T HN 0.430 nan 8.240 nan 0.000 0.448 212 L N 5.888 126.986 121.223 -0.209 0.000 2.410 212 L HA 0.352 4.693 4.340 0.001 0.000 0.273 212 L C 1.042 177.569 176.870 -0.571 0.000 1.144 212 L CA -0.133 54.425 54.840 -0.470 0.000 0.863 212 L CB 0.415 42.128 42.059 -0.577 0.000 1.140 212 L HN 0.649 nan 8.230 nan 0.000 0.463 213 N N 3.427 121.745 118.700 -0.637 0.000 2.746 213 N HA 0.258 4.999 4.740 0.001 0.000 0.250 213 N C -0.957 174.355 175.510 -0.330 0.000 1.146 213 N CA -0.466 52.344 53.050 -0.400 0.000 0.828 213 N CB 0.571 38.947 38.487 -0.184 0.000 1.158 213 N HN 0.373 nan 8.380 nan 0.000 0.519 214 F N 1.423 121.355 119.950 -0.030 0.000 2.987 214 F HA 0.293 4.820 4.527 0.001 0.000 0.302 214 F C 1.719 177.497 175.800 -0.035 0.000 1.221 214 F CA -0.493 57.483 58.000 -0.040 0.000 1.307 214 F CB 0.255 39.224 39.000 -0.052 0.000 1.108 214 F HN 0.249 nan 8.300 nan 0.000 0.521 215 T N -0.395 114.211 114.554 0.088 0.000 2.684 215 T HA -0.141 4.210 4.350 0.001 0.000 0.253 215 T C 1.486 176.213 174.700 0.045 0.000 1.057 215 T CA 1.320 63.450 62.100 0.050 0.000 1.162 215 T CB -0.150 68.727 68.868 0.015 0.000 0.868 215 T HN 0.137 nan 8.240 nan 0.000 0.409 216 N N 1.108 119.828 118.700 0.034 0.000 2.346 216 N HA 0.193 4.933 4.740 0.001 0.000 0.225 216 N C -0.583 174.938 175.510 0.018 0.000 1.144 216 N CA -0.098 52.964 53.050 0.020 0.000 0.837 216 N CB 0.123 38.617 38.487 0.010 0.000 1.069 216 N HN 0.072 nan 8.380 nan 0.000 0.487 217 V N 0.952 120.889 119.914 0.038 0.000 2.572 217 V HA 0.062 4.183 4.120 0.001 0.000 0.291 217 V C 0.060 176.133 176.094 -0.036 0.000 1.039 217 V CA -0.173 62.143 62.300 0.026 0.000 1.055 217 V CB 0.675 32.557 31.823 0.100 0.000 0.969 217 V HN 0.273 nan 8.190 nan 0.000 0.482 218 E N 4.535 124.697 120.200 -0.063 0.000 2.216 218 E HA 0.457 4.808 4.350 0.001 0.000 0.279 218 E C -1.052 175.430 176.600 -0.196 0.000 0.997 218 E CA -0.592 55.743 56.400 -0.107 0.000 0.817 218 E CB 2.032 31.676 29.700 -0.092 0.000 1.096 218 E HN 0.499 nan 8.360 nan 0.000 0.393 219 V N 3.740 123.509 119.914 -0.242 0.000 2.435 219 V HA 0.357 4.477 4.120 0.001 0.000 0.290 219 V C 0.084 175.902 176.094 -0.460 0.000 1.030 219 V CA -0.657 61.399 62.300 -0.407 0.000 0.881 219 V CB 1.257 32.806 31.823 -0.457 0.000 0.983 219 V HN 0.578 nan 8.190 nan 0.000 0.445 220 R N 3.156 123.277 120.500 -0.632 0.000 2.494 220 R HA 0.518 4.859 4.340 0.001 0.000 0.305 220 R C -1.678 174.317 176.300 -0.508 0.000 0.959 220 R CA -0.666 55.109 56.100 -0.541 0.000 0.864 220 R CB 1.942 31.801 30.300 -0.734 0.000 1.159 220 R HN 0.620 nan 8.270 nan 0.000 0.446 221 Y N 3.221 123.448 120.300 -0.123 0.000 2.335 221 Y HA 0.314 4.865 4.550 0.001 0.000 0.339 221 Y C 0.189 176.077 175.900 -0.020 0.000 0.987 221 Y CA -0.537 57.520 58.100 -0.071 0.000 1.140 221 Y CB 1.121 39.542 38.460 -0.063 0.000 1.173 221 Y HN 0.260 nan 8.280 nan 0.000 0.486 222 L N 3.845 125.136 121.223 0.113 0.000 2.289 222 L HA 0.750 5.090 4.340 0.001 0.000 0.285 222 L C 0.205 177.105 176.870 0.050 0.000 1.049 222 L CA -0.899 53.994 54.840 0.088 0.000 0.804 222 L CB 1.220 43.302 42.059 0.037 0.000 1.195 222 L HN 0.680 nan 8.230 nan 0.000 0.428 223 A N 4.235 127.124 122.820 0.115 0.000 2.295 223 A HA 0.795 5.116 4.320 0.001 0.000 0.318 223 A C -2.245 175.451 177.584 0.187 0.000 1.134 223 A CA -1.392 50.711 52.037 0.111 0.000 0.827 223 A CB 0.094 19.150 19.000 0.094 0.000 1.136 223 A HN 0.499 nan 8.150 nan 0.000 0.493 224 P HA 0.166 nan 4.420 nan 0.000 0.272 224 P C 0.252 177.642 177.300 0.150 0.000 1.248 224 P CA -0.056 63.161 63.100 0.194 0.000 0.799 224 P CB 0.324 32.100 31.700 0.126 0.000 0.997 225 S N -0.779 114.988 115.700 0.113 0.000 2.758 225 S HA 0.323 4.794 4.470 0.001 0.000 0.292 225 S C 0.704 175.385 174.600 0.135 0.000 1.131 225 S CA -0.436 57.832 58.200 0.114 0.000 0.997 225 S CB 0.134 63.381 63.200 0.079 0.000 1.111 225 S HN 0.348 nan 8.310 nan 0.000 0.552 226 F N 1.333 121.288 119.950 0.009 0.000 2.259 226 F HA 0.195 4.723 4.527 0.002 0.000 0.298 226 F C 2.072 177.863 175.800 -0.014 0.000 1.088 226 F CA 1.192 59.190 58.000 -0.003 0.000 1.358 226 F CB -0.508 38.487 39.000 -0.008 0.000 1.040 226 F HN 0.606 nan 8.300 nan 0.000 0.505 227 K N 0.191 120.527 120.400 -0.105 0.000 2.032 227 K HA -0.189 4.132 4.320 0.001 0.000 0.209 227 K C 1.737 178.213 176.600 -0.206 0.000 1.048 227 K CA 1.736 57.909 56.287 -0.190 0.000 0.927 227 K CB -0.446 32.012 32.500 -0.070 0.000 0.712 227 K HN 0.182 nan 8.250 nan 0.000 0.441 228 D N 1.060 121.394 120.400 -0.111 0.000 2.127 228 D HA -0.191 4.450 4.640 0.001 0.000 0.190 228 D C 1.731 177.967 176.300 -0.108 0.000 1.000 228 D CA 1.512 55.463 54.000 -0.082 0.000 0.839 228 D CB -0.188 40.610 40.800 -0.003 0.000 0.955 228 D HN 0.188 nan 8.370 nan 0.000 0.446 229 K N -0.160 120.173 120.400 -0.112 0.000 2.103 229 K HA -0.144 4.177 4.320 0.001 0.000 0.207 229 K C 2.051 178.560 176.600 -0.152 0.000 1.048 229 K CA 0.449 56.677 56.287 -0.099 0.000 0.930 229 K CB -0.198 32.267 32.500 -0.059 0.000 0.716 229 K HN 0.067 nan 8.250 nan 0.000 0.444 230 L N 1.530 122.564 121.223 -0.314 0.000 2.005 230 L HA -0.110 4.231 4.340 0.001 0.000 0.207 230 L C 1.946 178.732 176.870 -0.140 0.000 1.072 230 L CA 1.521 56.189 54.840 -0.287 0.000 0.744 230 L CB -0.359 41.428 42.059 -0.453 0.000 0.895 230 L HN 0.077 nan 8.230 nan 0.000 0.433 231 I N -0.742 119.701 120.570 -0.212 0.000 2.264 231 I HA -0.309 3.861 4.170 0.001 0.000 0.248 231 I C 2.378 178.428 176.117 -0.112 0.000 1.111 231 I CA 1.412 62.571 61.300 -0.236 0.000 1.382 231 I CB -0.487 37.244 38.000 -0.449 0.000 1.060 231 I HN 0.217 nan 8.210 nan 0.000 0.418 232 S N -0.561 115.098 115.700 -0.067 0.000 2.402 232 S HA -0.197 4.273 4.470 0.001 0.000 0.229 232 S C 1.877 176.486 174.600 0.016 0.000 1.021 232 S CA 1.063 59.255 58.200 -0.013 0.000 0.974 232 S CB -0.337 62.866 63.200 0.004 0.000 0.800 232 S HN 0.447 nan 8.310 nan 0.000 0.484 233 Y N 2.252 122.500 120.300 -0.087 0.000 2.109 233 Y HA -0.098 4.453 4.550 0.001 0.000 0.285 233 Y C 2.002 177.868 175.900 -0.056 0.000 1.131 233 Y CA 1.267 59.326 58.100 -0.067 0.000 1.121 233 Y CB -0.352 38.061 38.460 -0.079 0.000 0.987 233 Y HN 0.100 nan 8.280 nan 0.000 0.495 234 I N 0.036 120.614 120.570 0.014 0.000 2.163 234 I HA -0.232 3.939 4.170 0.001 0.000 0.243 234 I C 1.214 177.279 176.117 -0.086 0.000 1.085 234 I CA 1.337 62.610 61.300 -0.044 0.000 1.347 234 I CB -2.004 35.995 38.000 -0.001 0.000 1.044 234 I HN 0.200 nan 8.210 nan 0.000 0.408 235 T N 0.000 114.519 114.554 -0.059 0.000 3.816 235 T HA 0.000 4.351 4.350 0.001 0.000 0.228 235 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 235 T CB 0.000 68.880 68.868 0.020 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658