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 1u10_1_C DATA FIRST_RESID 20 DATA SEQUENCE ATPWQKITQP VPGSAQSIGS FSNGCIVGAD TLPIQSEHYQ VXRTDQRRYF DATA SEQUENCE GHPDLVXFIQ RLSSQVSNLG XGTVLIGDXG XPAGGRFNGG HASHQTGLDV DATA SEQUENCE DIFLQLPKTR WTSAQLLRPQ ALDLVSRDGK HVVSTLWKPE IFSLIKLAAQ DATA SEQUENCE DKDVTRIFVN PAIKQQLcLD AGTDRDWLRK VRPWFQHRAH XHVRLRcPAD DATA SEQUENCE SLEcEDQPLP PSGDGcGAEL QSWFEXXXXX XXXXXXXXXP PLPPSCQALL DATA SEQUENCE DEHVI 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 0.000 177.620 177.584 0.061 0.000 1.274 20 A CA 0.000 52.069 52.037 0.054 0.000 0.836 20 A CB 0.000 19.030 19.000 0.050 0.000 0.831 21 T N -0.196 114.416 114.554 0.097 0.000 2.856 21 T HA 0.293 4.663 4.350 0.034 0.000 0.329 21 T C -1.256 173.478 174.700 0.057 0.000 1.094 21 T CA 0.368 62.539 62.100 0.119 0.000 1.112 21 T CB 0.398 69.427 68.868 0.267 0.000 1.009 21 T HN 0.054 nan 8.240 nan 0.000 0.550 22 P HA 0.033 nan 4.420 nan 0.000 0.220 22 P C 0.794 177.971 177.300 -0.206 0.000 1.148 22 P CA 0.944 63.919 63.100 -0.207 0.000 0.803 22 P CB -0.081 31.388 31.700 -0.384 0.000 0.782 23 W N -0.077 121.227 121.300 0.006 0.000 2.388 23 W HA -0.044 4.639 4.660 0.038 0.000 0.294 23 W C 2.078 178.608 176.519 0.017 0.000 1.212 23 W CA 0.641 57.990 57.345 0.006 0.000 1.271 23 W CB -1.212 28.259 29.460 0.020 0.000 1.126 23 W HN 0.012 nan 8.180 nan 0.000 0.535 24 Q N 0.265 120.214 119.800 0.249 0.000 2.444 24 Q HA -0.004 4.356 4.340 0.034 0.000 0.206 24 Q C 1.553 177.602 176.000 0.082 0.000 0.948 24 Q CA 0.766 56.667 55.803 0.163 0.000 0.946 24 Q CB 0.036 28.866 28.738 0.153 0.000 1.027 24 Q HN 0.347 nan 8.270 nan 0.000 0.513 25 K N -0.092 120.334 120.400 0.044 0.000 2.387 25 K HA 0.191 4.532 4.320 0.034 0.000 0.197 25 K C 0.565 177.152 176.600 -0.021 0.000 1.127 25 K CA -0.240 56.051 56.287 0.007 0.000 0.950 25 K CB 0.659 33.154 32.500 -0.009 0.000 1.017 25 K HN 0.108 nan 8.250 nan 0.000 0.519 26 I N 3.179 123.724 120.570 -0.042 0.000 2.906 26 I HA -0.181 4.010 4.170 0.034 0.000 0.302 26 I C 1.011 177.066 176.117 -0.103 0.000 1.220 26 I CA 0.805 62.058 61.300 -0.078 0.000 1.441 26 I CB 0.944 38.886 38.000 -0.096 0.000 1.336 26 I HN 0.324 nan 8.210 nan 0.000 0.565 27 T N 3.527 118.017 114.554 -0.108 0.000 2.990 27 T HA 0.233 4.603 4.350 0.034 0.000 0.250 27 T C 0.656 175.232 174.700 -0.207 0.000 1.041 27 T CA -0.165 61.862 62.100 -0.121 0.000 1.010 27 T CB 0.278 69.124 68.868 -0.036 0.000 1.003 27 T HN 0.584 nan 8.240 nan 0.000 0.499 28 Q N 1.625 121.309 119.800 -0.193 0.000 2.345 28 Q HA 0.502 4.862 4.340 0.034 0.000 0.268 28 Q C -2.883 172.973 176.000 -0.239 0.000 1.054 28 Q CA -2.283 53.404 55.803 -0.194 0.000 0.835 28 Q CB 2.183 30.872 28.738 -0.080 0.000 1.339 28 Q HN 0.156 nan 8.270 nan 0.000 0.447 29 P HA 0.059 nan 4.420 nan 0.000 0.272 29 P C -0.576 176.675 177.300 -0.082 0.000 1.240 29 P CA -0.300 62.697 63.100 -0.172 0.000 0.791 29 P CB 0.543 32.191 31.700 -0.086 0.000 0.978 30 V N 3.357 123.244 119.914 -0.045 0.000 2.498 30 V HA 0.196 4.336 4.120 0.034 0.000 0.279 30 V C -1.967 174.120 176.094 -0.011 0.000 1.048 30 V CA -1.477 60.809 62.300 -0.023 0.000 0.967 30 V CB 0.489 32.312 31.823 -0.000 0.000 0.988 30 V HN 0.572 nan 8.190 nan 0.000 0.473 31 P HA 0.458 nan 4.420 nan 0.000 0.268 31 P C 0.317 177.618 177.300 0.000 0.000 1.205 31 P CA 0.797 63.895 63.100 -0.003 0.000 0.771 31 P CB 0.570 32.268 31.700 -0.004 0.000 0.858 32 G N 0.990 109.791 108.800 0.002 0.000 2.334 32 G HA2 0.035 4.015 3.960 0.034 0.000 0.315 32 G HA3 0.035 4.015 3.960 0.034 0.000 0.315 32 G C -0.994 173.906 174.900 -0.001 0.000 1.284 32 G CA -0.842 44.259 45.100 0.002 0.000 0.985 32 G HN 0.372 nan 8.290 nan 0.000 0.504 33 S N 0.343 116.044 115.700 0.002 0.000 2.533 33 S HA 0.523 5.013 4.470 0.034 0.000 0.282 33 S C 0.965 175.561 174.600 -0.007 0.000 1.304 33 S CA 0.413 58.613 58.200 -0.000 0.000 1.063 33 S CB 0.988 64.195 63.200 0.011 0.000 0.881 33 S HN 1.822 nan 8.310 nan 0.000 0.493 34 A N 4.436 127.231 122.820 -0.043 0.000 2.524 34 A HA 0.298 4.638 4.320 0.034 0.000 0.250 34 A C 0.218 177.819 177.584 0.028 0.000 1.078 34 A CA 0.039 52.023 52.037 -0.088 0.000 0.761 34 A CB 0.109 18.902 19.000 -0.345 0.000 1.012 34 A HN 0.678 nan 8.150 nan 0.000 0.500 35 Q N 1.694 121.537 119.800 0.071 0.000 2.263 35 Q HA 0.312 4.672 4.340 0.034 0.000 0.262 35 Q C -1.195 174.867 176.000 0.103 0.000 0.984 35 Q CA -0.269 55.598 55.803 0.106 0.000 0.813 35 Q CB 2.133 30.904 28.738 0.054 0.000 1.299 35 Q HN 0.655 nan 8.270 nan 0.000 0.428 36 S N 3.032 118.796 115.700 0.106 0.000 2.452 36 S HA 0.558 5.048 4.470 0.034 0.000 0.284 36 S C 0.199 174.772 174.600 -0.045 0.000 1.171 36 S CA -0.360 57.855 58.200 0.026 0.000 1.064 36 S CB 0.275 63.455 63.200 -0.033 0.000 0.967 36 S HN 0.359 nan 8.310 nan 0.000 0.484 37 I N 3.149 123.683 120.570 -0.061 0.000 2.378 37 I HA 0.648 4.838 4.170 0.034 0.000 0.291 37 I C 0.811 176.850 176.117 -0.130 0.000 0.992 37 I CA -0.136 61.118 61.300 -0.077 0.000 1.154 37 I CB 1.249 39.228 38.000 -0.035 0.000 1.315 37 I HN 0.854 nan 8.210 nan 0.000 0.448 38 G N 4.847 113.563 108.800 -0.141 0.000 2.484 38 G HA2 -0.152 3.829 3.960 0.034 0.000 0.225 38 G HA3 -0.152 3.829 3.960 0.034 0.000 0.225 38 G C -0.404 174.341 174.900 -0.258 0.000 1.250 38 G CA -0.173 44.827 45.100 -0.166 0.000 0.926 38 G HN 0.921 nan 8.290 nan 0.000 0.581 39 S N -0.909 114.633 115.700 -0.263 0.000 2.648 39 S HA 0.742 5.233 4.470 0.034 0.000 0.305 39 S C 0.962 175.346 174.600 -0.359 0.000 1.094 39 S CA 0.229 58.206 58.200 -0.372 0.000 0.983 39 S CB 1.604 64.700 63.200 -0.173 0.000 1.101 39 S HN 0.978 nan 8.310 nan 0.000 0.514 40 F N 1.129 121.032 119.950 -0.079 0.000 2.184 40 F HA -0.071 4.486 4.527 0.049 0.000 0.301 40 F C 2.376 178.112 175.800 -0.107 0.000 1.076 40 F CA 1.403 59.351 58.000 -0.086 0.000 1.295 40 F CB -0.640 38.320 39.000 -0.068 0.000 1.026 40 F HN 0.517 nan 8.300 nan 0.000 0.494 41 S N -1.219 114.511 115.700 0.050 0.000 2.568 41 S HA 0.128 4.618 4.470 0.034 0.000 0.232 41 S C 0.008 174.563 174.600 -0.074 0.000 0.975 41 S CA -0.114 58.072 58.200 -0.022 0.000 0.949 41 S CB -0.340 62.851 63.200 -0.016 0.000 0.829 41 S HN 0.351 nan 8.310 nan 0.000 0.479 42 N N 0.547 119.179 118.700 -0.112 0.000 3.357 42 N HA 0.415 5.175 4.740 0.034 0.000 0.206 42 N C -0.434 174.969 175.510 -0.179 0.000 1.458 42 N CA 0.249 53.215 53.050 -0.141 0.000 0.776 42 N CB 0.337 38.768 38.487 -0.094 0.000 1.626 42 N HN 0.226 nan 8.380 nan 0.000 0.644 43 G N 0.171 108.821 108.800 -0.249 0.000 2.428 43 G HA2 0.558 4.539 3.960 0.034 0.000 0.305 43 G HA3 0.558 4.539 3.960 0.034 0.000 0.305 43 G C -1.048 173.630 174.900 -0.371 0.000 1.260 43 G CA 0.056 44.999 45.100 -0.261 0.000 0.853 43 G HN 1.264 nan 8.290 nan 0.000 0.480 44 C N -1.589 117.550 119.300 -0.267 0.000 3.266 44 C HA 0.903 5.383 4.460 0.034 0.000 0.369 44 C C -1.313 173.633 174.990 -0.074 0.000 1.580 44 C CA -0.830 58.039 59.018 -0.248 0.000 1.165 44 C CB 1.001 28.570 27.740 -0.285 0.000 1.835 44 C HN 1.592 nan 8.230 nan 0.000 0.433 45 I N 0.946 121.527 120.570 0.019 0.000 2.680 45 I HA 0.660 4.850 4.170 0.034 0.000 0.291 45 I C -1.463 174.701 176.117 0.078 0.000 1.244 45 I CA -0.472 60.860 61.300 0.052 0.000 1.042 45 I CB 2.000 40.040 38.000 0.067 0.000 1.277 45 I HN 0.750 nan 8.210 nan 0.000 0.423 46 V N 6.215 126.167 119.914 0.063 0.000 2.612 46 V HA 0.605 4.745 4.120 0.034 0.000 0.301 46 V C 0.987 177.095 176.094 0.024 0.000 1.046 46 V CA 0.683 63.012 62.300 0.048 0.000 0.946 46 V CB 1.394 33.242 31.823 0.042 0.000 1.003 46 V HN 1.082 nan 8.190 nan 0.000 0.459 47 G N 3.649 112.456 108.800 0.011 0.000 2.249 47 G HA2 -0.109 3.871 3.960 0.034 0.000 0.273 47 G HA3 -0.109 3.871 3.960 0.034 0.000 0.273 47 G C 0.444 175.335 174.900 -0.016 0.000 1.036 47 G CA 0.269 45.365 45.100 -0.006 0.000 0.824 47 G HN 1.517 nan 8.290 nan 0.000 0.504 48 A N -0.696 122.134 122.820 0.015 0.000 2.492 48 A HA 0.485 4.825 4.320 0.034 0.000 0.236 48 A C 0.590 178.220 177.584 0.076 0.000 1.078 48 A CA 1.025 53.092 52.037 0.050 0.000 0.773 48 A CB 0.378 19.440 19.000 0.104 0.000 1.023 48 A HN 0.627 nan 8.150 nan 0.000 0.504 49 D N -1.020 119.437 120.400 0.096 0.000 2.384 49 D HA 0.623 5.283 4.640 0.034 0.000 0.250 49 D C -0.503 175.921 176.300 0.206 0.000 1.029 49 D CA 0.034 54.103 54.000 0.115 0.000 0.990 49 D CB 1.314 42.146 40.800 0.053 0.000 1.175 49 D HN 0.391 nan 8.370 nan 0.000 0.532 50 T N 1.413 116.075 114.554 0.181 0.000 2.797 50 T HA 0.378 4.748 4.350 0.034 0.000 0.279 50 T C -0.464 174.288 174.700 0.088 0.000 0.991 50 T CA -0.577 61.603 62.100 0.135 0.000 0.979 50 T CB 0.951 69.939 68.868 0.201 0.000 0.943 50 T HN 0.272 nan 8.240 nan 0.000 0.444 51 L N 5.845 127.102 121.223 0.057 0.000 2.361 51 L HA 0.391 4.752 4.340 0.034 0.000 0.278 51 L C -2.353 174.567 176.870 0.083 0.000 1.113 51 L CA -1.697 53.176 54.840 0.056 0.000 0.849 51 L CB 0.154 42.205 42.059 -0.013 0.000 1.155 51 L HN 0.353 nan 8.230 nan 0.000 0.452 52 P HA 0.009 nan 4.420 nan 0.000 0.263 52 P C 0.753 178.101 177.300 0.081 0.000 1.195 52 P CA -0.165 62.990 63.100 0.092 0.000 0.762 52 P CB 0.413 32.170 31.700 0.095 0.000 0.799 53 I N 0.921 121.466 120.570 -0.042 0.000 2.163 53 I HA -0.158 4.032 4.170 0.034 0.000 0.243 53 I C 1.074 177.134 176.117 -0.095 0.000 1.085 53 I CA 1.690 62.928 61.300 -0.103 0.000 1.347 53 I CB -1.044 36.847 38.000 -0.182 0.000 1.044 53 I HN 0.414 nan 8.210 nan 0.000 0.408 54 Q N 1.511 121.241 119.800 -0.116 0.000 2.294 54 Q HA 0.408 4.768 4.340 0.034 0.000 0.257 54 Q C -0.109 175.719 176.000 -0.286 0.000 0.955 54 Q CA 0.030 55.727 55.803 -0.178 0.000 0.936 54 Q CB 2.022 30.683 28.738 -0.128 0.000 1.188 54 Q HN 0.209 nan 8.270 nan 0.000 0.420 55 S N 1.309 116.732 115.700 -0.461 0.000 2.550 55 S HA 0.283 4.774 4.470 0.034 0.000 0.270 55 S C 0.126 174.394 174.600 -0.552 0.000 1.145 55 S CA -0.480 57.342 58.200 -0.630 0.000 0.852 55 S CB 1.295 63.689 63.200 -1.344 0.000 1.119 55 S HN 0.440 nan 8.310 nan 0.000 0.465 56 E N 1.264 121.111 120.200 -0.588 0.000 2.299 56 E HA 0.030 4.400 4.350 0.034 0.000 0.193 56 E C 0.730 177.051 176.600 -0.466 0.000 0.998 56 E CA 1.091 57.170 56.400 -0.535 0.000 0.851 56 E CB -0.113 29.221 29.700 -0.610 0.000 0.795 56 E HN 0.788 nan 8.360 nan 0.000 0.492 57 H N -1.893 117.039 119.070 -0.230 0.000 2.648 57 H HA 0.090 4.664 4.556 0.031 0.000 0.265 57 H C -0.104 175.187 175.328 -0.061 0.000 0.961 57 H CA 0.041 56.015 56.048 -0.122 0.000 1.185 57 H CB 0.371 30.106 29.762 -0.046 0.000 1.449 57 H HN 0.070 nan 8.280 nan 0.000 0.523 58 Y N -1.313 118.979 120.300 -0.014 0.000 2.625 58 Y HA 0.586 5.170 4.550 0.057 0.000 0.338 58 Y C -1.720 174.125 175.900 -0.092 0.000 1.123 58 Y CA -1.684 56.381 58.100 -0.060 0.000 1.046 58 Y CB 1.325 39.754 38.460 -0.052 0.000 1.299 58 Y HN -0.182 nan 8.280 nan 0.000 0.464 59 Q N 1.315 121.201 119.800 0.144 0.000 2.397 59 Q HA 0.749 5.109 4.340 0.034 0.000 0.275 59 Q C -1.232 174.820 176.000 0.087 0.000 1.090 59 Q CA -1.288 54.546 55.803 0.052 0.000 0.809 59 Q CB 3.485 32.195 28.738 -0.046 0.000 1.362 59 Q HN 0.651 nan 8.270 nan 0.000 0.431 63 T N -1.538 113.003 114.554 -0.022 0.000 2.897 63 T HA -0.207 4.163 4.350 0.034 0.000 0.271 63 T C 1.544 176.320 174.700 0.127 0.000 1.084 63 T CA 1.789 63.894 62.100 0.009 0.000 1.123 63 T CB -0.236 68.524 68.868 -0.180 0.000 0.865 63 T HN 0.396 nan 8.240 nan 0.000 0.496 64 D N 1.488 121.926 120.400 0.063 0.000 2.263 64 D HA -0.193 4.467 4.640 0.034 0.000 0.208 64 D C 1.884 178.232 176.300 0.080 0.000 0.971 64 D CA 0.796 54.838 54.000 0.070 0.000 0.867 64 D CB -0.391 40.427 40.800 0.031 0.000 0.929 64 D HN 0.497 nan 8.370 nan 0.000 0.492 65 Q N 0.056 119.893 119.800 0.062 0.000 2.297 65 Q HA 0.035 4.395 4.340 0.034 0.000 0.204 65 Q C 0.219 176.263 176.000 0.075 0.000 0.962 65 Q CA 0.178 55.994 55.803 0.022 0.000 0.879 65 Q CB 0.044 28.742 28.738 -0.066 0.000 0.947 65 Q HN 0.277 nan 8.270 nan 0.000 0.462 66 R N 0.197 120.810 120.500 0.189 0.000 3.332 66 R HA -0.165 4.195 4.340 0.034 0.000 0.263 66 R C -0.531 175.863 176.300 0.157 0.000 1.053 66 R CA 0.362 56.579 56.100 0.195 0.000 0.705 66 R CB -1.544 28.876 30.300 0.200 0.000 1.166 66 R HN 0.242 nan 8.270 nan 0.000 0.427 67 R N 0.904 121.465 120.500 0.101 0.000 2.816 67 R HA 0.101 4.461 4.340 0.034 0.000 0.382 67 R C -0.290 176.073 176.300 0.105 0.000 1.140 67 R CA -0.132 56.043 56.100 0.126 0.000 1.050 67 R CB 0.332 30.597 30.300 -0.058 0.000 1.396 67 R HN 0.410 nan 8.270 nan 0.000 0.583 68 Y N -1.774 118.420 120.300 -0.177 0.000 2.774 68 Y HA 0.483 5.048 4.550 0.025 0.000 0.305 68 Y C -0.630 174.938 175.900 -0.554 0.000 1.067 68 Y CA -1.362 56.531 58.100 -0.345 0.000 1.304 68 Y CB -0.178 38.062 38.460 -0.367 0.000 1.209 68 Y HN -0.201 nan 8.280 nan 0.000 0.543 69 F N 0.563 120.517 119.950 0.006 0.000 2.556 69 F HA 0.936 5.483 4.527 0.034 0.000 0.327 69 F C 0.718 176.571 175.800 0.087 0.000 1.059 69 F CA -0.833 57.178 58.000 0.019 0.000 0.953 69 F CB 2.103 41.072 39.000 -0.051 0.000 1.227 69 F HN 0.226 nan 8.300 nan 0.000 0.478 70 G N -0.631 108.326 108.800 0.262 0.000 2.340 70 G HA2 0.163 4.143 3.960 0.034 0.000 0.299 70 G HA3 0.163 4.143 3.960 0.034 0.000 0.299 70 G C -2.077 172.929 174.900 0.177 0.000 1.291 70 G CA -0.896 44.330 45.100 0.210 0.000 0.841 70 G HN 0.748 nan 8.290 nan 0.000 0.500 71 H N 0.632 119.759 119.070 0.095 0.000 2.690 71 H HA 0.243 4.817 4.556 0.030 0.000 0.365 71 H C -1.442 173.932 175.328 0.078 0.000 1.142 71 H CA -0.801 55.291 56.048 0.074 0.000 1.417 71 H CB 1.972 31.765 29.762 0.052 0.000 1.446 71 H HN 0.039 nan 8.280 nan 0.000 0.599 72 P HA -0.137 nan 4.420 nan 0.000 0.218 72 P C 0.794 178.228 177.300 0.223 0.000 1.148 72 P CA 1.297 64.423 63.100 0.043 0.000 0.822 72 P CB 0.361 32.022 31.700 -0.065 0.000 0.784 73 D N -1.059 119.630 120.400 0.482 0.000 2.117 73 D HA -0.138 4.522 4.640 0.034 0.000 0.197 73 D C 1.798 178.227 176.300 0.214 0.000 0.987 73 D CA 0.872 55.038 54.000 0.276 0.000 0.829 73 D CB -0.880 40.003 40.800 0.138 0.000 0.961 73 D HN 0.068 nan 8.370 nan 0.000 0.460 74 L N 0.504 121.856 121.223 0.216 0.000 2.056 74 L HA -0.032 4.328 4.340 0.034 0.000 0.207 74 L C 0.908 177.893 176.870 0.193 0.000 1.078 74 L CA 0.906 55.857 54.840 0.185 0.000 0.749 74 L CB -0.157 41.992 42.059 0.149 0.000 0.901 74 L HN -0.207 nan 8.230 nan 0.000 0.433 78 I N 1.892 122.339 120.570 -0.206 0.000 2.208 78 I HA -0.297 3.893 4.170 0.034 0.000 0.245 78 I C 2.065 178.007 176.117 -0.293 0.000 1.097 78 I CA 2.181 63.275 61.300 -0.344 0.000 1.363 78 I CB -0.440 37.414 38.000 -0.244 0.000 1.051 78 I HN 0.416 nan 8.210 nan 0.000 0.413 79 Q N -0.021 119.698 119.800 -0.134 0.000 2.079 79 Q HA -0.226 4.134 4.340 0.034 0.000 0.200 79 Q C 2.326 178.288 176.000 -0.063 0.000 0.974 79 Q CA 1.377 57.192 55.803 0.021 0.000 0.840 79 Q CB -0.208 28.581 28.738 0.084 0.000 0.898 79 Q HN 0.383 nan 8.270 nan 0.000 0.430 80 R N 0.521 120.934 120.500 -0.146 0.000 2.080 80 R HA -0.197 4.163 4.340 0.034 0.000 0.236 80 R C 2.227 178.374 176.300 -0.254 0.000 1.137 80 R CA 1.348 57.344 56.100 -0.173 0.000 0.943 80 R CB -0.356 29.852 30.300 -0.153 0.000 0.846 80 R HN 0.226 nan 8.270 nan 0.000 0.431 81 L N 0.398 121.359 121.223 -0.437 0.000 1.994 81 L HA -0.121 4.239 4.340 0.034 0.000 0.208 81 L C 2.143 178.861 176.870 -0.253 0.000 1.071 81 L CA 2.013 56.601 54.840 -0.420 0.000 0.745 81 L CB -0.634 41.001 42.059 -0.707 0.000 0.892 81 L HN 0.129 nan 8.230 nan 0.000 0.431 82 S N -1.045 114.543 115.700 -0.187 0.000 2.370 82 S HA -0.230 4.260 4.470 0.034 0.000 0.226 82 S C 2.126 176.642 174.600 -0.140 0.000 1.033 82 S CA 1.422 59.594 58.200 -0.047 0.000 1.011 82 S CB -0.522 62.795 63.200 0.195 0.000 0.852 82 S HN 0.672 nan 8.310 nan 0.000 0.457 83 S N 1.178 116.734 115.700 -0.239 0.000 2.351 83 S HA -0.228 4.262 4.470 0.034 0.000 0.220 83 S C 1.978 176.348 174.600 -0.383 0.000 1.035 83 S CA 1.669 59.547 58.200 -0.536 0.000 1.031 83 S CB -0.445 62.563 63.200 -0.319 0.000 0.928 83 S HN 0.571 nan 8.310 nan 0.000 0.433 84 Q N 0.006 119.663 119.800 -0.238 0.000 2.030 84 Q HA -0.111 4.250 4.340 0.034 0.000 0.204 84 Q C 2.350 178.257 176.000 -0.155 0.000 0.986 84 Q CA 1.988 57.684 55.803 -0.177 0.000 0.843 84 Q CB -0.530 28.117 28.738 -0.151 0.000 0.904 84 Q HN 0.489 nan 8.270 nan 0.000 0.420 85 V N 0.401 120.227 119.914 -0.145 0.000 2.332 85 V HA -0.282 3.859 4.120 0.034 0.000 0.248 85 V C 2.277 178.318 176.094 -0.089 0.000 1.055 85 V CA 1.957 64.192 62.300 -0.107 0.000 1.038 85 V CB -0.565 31.202 31.823 -0.094 0.000 0.651 85 V HN 0.295 nan 8.190 nan 0.000 0.450 86 S N 0.026 115.662 115.700 -0.106 0.000 2.355 86 S HA -0.145 4.345 4.470 0.034 0.000 0.222 86 S C 1.905 176.467 174.600 -0.064 0.000 1.031 86 S CA 1.265 59.432 58.200 -0.054 0.000 0.993 86 S CB -0.395 62.819 63.200 0.024 0.000 0.859 86 S HN 0.640 nan 8.310 nan 0.000 0.453 87 N N 1.637 120.260 118.700 -0.127 0.000 2.223 87 N HA -0.013 4.747 4.740 0.034 0.000 0.185 87 N C 1.365 176.840 175.510 -0.058 0.000 1.016 87 N CA 0.779 53.778 53.050 -0.086 0.000 0.863 87 N CB -0.452 37.969 38.487 -0.109 0.000 0.983 87 N HN 0.376 nan 8.380 nan 0.000 0.429 88 L N 0.313 121.497 121.223 -0.065 0.000 2.610 88 L HA 0.102 4.462 4.340 0.034 0.000 0.232 88 L C 1.138 177.987 176.870 -0.035 0.000 1.149 88 L CA -0.007 54.804 54.840 -0.048 0.000 0.872 88 L CB -0.924 41.102 42.059 -0.054 0.000 0.992 88 L HN 0.155 nan 8.230 nan 0.000 0.447 92 T N 0.601 115.130 114.554 -0.042 0.000 2.794 92 T HA 0.552 4.922 4.350 0.034 0.000 0.280 92 T C 0.268 174.928 174.700 -0.066 0.000 0.987 92 T CA -0.282 61.793 62.100 -0.042 0.000 0.993 92 T CB 1.669 70.498 68.868 -0.065 0.000 0.939 92 T HN 0.523 nan 8.240 nan 0.000 0.449 93 V N 4.590 124.498 119.914 -0.010 0.000 2.637 93 V HA 0.216 4.356 4.120 0.034 0.000 0.296 93 V C 0.209 176.279 176.094 -0.041 0.000 1.046 93 V CA -0.342 61.950 62.300 -0.013 0.000 1.066 93 V CB 0.486 32.321 31.823 0.021 0.000 0.968 93 V HN 0.687 nan 8.190 nan 0.000 0.483 94 L N 5.923 127.093 121.223 -0.088 0.000 2.276 94 L HA 0.467 4.827 4.340 0.034 0.000 0.286 94 L C -0.444 176.373 176.870 -0.087 0.000 1.024 94 L CA -0.416 54.320 54.840 -0.173 0.000 0.826 94 L CB 1.129 42.990 42.059 -0.330 0.000 1.211 94 L HN 0.437 nan 8.230 nan 0.000 0.422 95 I N 2.565 123.082 120.570 -0.089 0.000 2.365 95 I HA 0.390 4.580 4.170 0.034 0.000 0.291 95 I C 0.887 176.962 176.117 -0.071 0.000 1.004 95 I CA 0.089 61.351 61.300 -0.064 0.000 1.311 95 I CB 1.176 39.106 38.000 -0.116 0.000 1.401 95 I HN 0.580 nan 8.210 nan 0.000 0.491 96 G N 5.086 113.882 108.800 -0.006 0.000 3.019 96 G HA2 0.279 4.259 3.960 0.034 0.000 0.152 96 G HA3 0.279 4.259 3.960 0.034 0.000 0.152 96 G C -0.198 174.724 174.900 0.037 0.000 1.320 96 G CA -0.299 44.790 45.100 -0.019 0.000 1.013 96 G HN 0.478 nan 8.290 nan 0.000 0.593 102 A N 0.381 123.210 122.820 0.015 0.000 2.594 102 A HA 0.665 5.006 4.320 0.034 0.000 0.292 102 A C 0.832 178.526 177.584 0.183 0.000 1.026 102 A CA 0.784 52.904 52.037 0.138 0.000 0.983 102 A CB -0.127 19.001 19.000 0.214 0.000 1.233 102 A HN 0.577 nan 8.150 nan 0.000 0.519 103 G N -0.648 108.220 108.800 0.114 0.000 2.642 103 G HA2 0.482 4.462 3.960 0.034 0.000 0.231 103 G HA3 0.482 4.462 3.960 0.034 0.000 0.231 103 G C 0.955 175.794 174.900 -0.100 0.000 1.338 103 G CA 0.272 45.372 45.100 -0.001 0.000 0.883 103 G HN 2.644 nan 8.290 nan 0.000 0.570 104 G N -1.639 106.938 108.800 -0.371 0.000 2.619 104 G HA2 0.370 4.350 3.960 0.034 0.000 0.686 104 G HA3 0.370 4.350 3.960 0.034 0.000 0.686 104 G C -0.118 174.609 174.900 -0.288 0.000 1.256 104 G CA 0.617 45.376 45.100 -0.567 0.000 0.826 104 G HN 1.429 nan 8.290 nan 0.000 0.619 105 R N -0.023 120.328 120.500 -0.249 0.000 2.491 105 R HA 0.445 4.805 4.340 0.034 0.000 0.283 105 R C 0.652 176.995 176.300 0.072 0.000 1.072 105 R CA -0.284 55.743 56.100 -0.122 0.000 1.048 105 R CB 0.082 30.343 30.300 -0.065 0.000 0.983 105 R HN 0.373 nan 8.270 nan 0.000 0.450 106 F N 2.053 122.016 119.950 0.021 0.000 2.490 106 F HA -0.036 4.498 4.527 0.012 0.000 0.336 106 F C 1.275 177.091 175.800 0.028 0.000 1.178 106 F CA -0.344 57.669 58.000 0.021 0.000 1.301 106 F CB 0.516 39.508 39.000 -0.013 0.000 1.175 106 F HN 0.533 nan 8.300 nan 0.000 0.593 107 N N 1.588 120.424 118.700 0.227 0.000 2.801 107 N HA 0.382 5.142 4.740 0.034 0.000 0.235 107 N C -0.637 174.920 175.510 0.078 0.000 1.069 107 N CA 0.261 53.387 53.050 0.126 0.000 0.946 107 N CB 0.381 38.922 38.487 0.090 0.000 1.212 107 N HN 0.836 nan 8.380 nan 0.000 0.509 108 G N 1.126 109.984 108.800 0.098 0.000 3.355 108 G HA2 0.482 4.462 3.960 0.034 0.000 0.686 108 G HA3 0.482 4.462 3.960 0.034 0.000 0.686 108 G C 0.022 174.948 174.900 0.044 0.000 1.097 108 G CA -0.272 44.858 45.100 0.049 0.000 0.881 108 G HN 1.135 nan 8.290 nan 0.000 0.550 109 G N 1.371 110.209 108.800 0.064 0.000 2.434 109 G HA2 0.295 4.276 3.960 0.034 0.000 0.671 109 G HA3 0.295 4.276 3.960 0.034 0.000 0.671 109 G C -0.050 174.980 174.900 0.217 0.000 1.280 109 G CA 0.140 45.264 45.100 0.040 0.000 0.975 109 G HN 1.727 nan 8.290 nan 0.000 0.510 110 H N -0.351 118.847 119.070 0.213 0.000 3.025 110 H HA 0.279 4.836 4.556 0.001 0.000 0.365 110 H C 1.735 177.135 175.328 0.120 0.000 1.204 110 H CA 0.462 56.619 56.048 0.182 0.000 1.406 110 H CB 0.750 30.667 29.762 0.259 0.000 1.355 110 H HN 0.936 nan 8.280 nan 0.000 0.610 111 A N 1.641 124.573 122.820 0.185 0.000 2.195 111 A HA -0.011 4.329 4.320 0.034 0.000 0.210 111 A C 1.551 179.126 177.584 -0.015 0.000 1.165 111 A CA 0.664 52.736 52.037 0.058 0.000 0.806 111 A CB -0.188 18.836 19.000 0.041 0.000 0.847 111 A HN 0.638 nan 8.150 nan 0.000 0.482 112 S N -1.687 114.034 115.700 0.035 0.000 2.389 112 S HA 0.263 4.753 4.470 0.034 0.000 0.230 112 S C 0.658 175.276 174.600 0.030 0.000 1.197 112 S CA 0.433 58.653 58.200 0.033 0.000 1.092 112 S CB -0.358 62.864 63.200 0.037 0.000 1.050 112 S HN 0.539 nan 8.310 nan 0.000 0.466 113 H N 0.379 119.426 119.070 -0.039 0.000 2.992 113 H HA -0.130 4.444 4.556 0.031 0.000 0.266 113 H C 0.756 175.950 175.328 -0.224 0.000 1.200 113 H CA 1.032 57.006 56.048 -0.124 0.000 1.135 113 H CB -1.739 27.780 29.762 -0.404 0.000 1.282 113 H HN 0.645 nan 8.280 nan 0.000 0.351 114 Q N -0.155 119.598 119.800 -0.079 0.000 2.402 114 Q HA 0.011 4.371 4.340 0.034 0.000 0.206 114 Q C 1.686 177.617 176.000 -0.116 0.000 0.919 114 Q CA 1.446 57.156 55.803 -0.155 0.000 0.923 114 Q CB 0.519 29.128 28.738 -0.214 0.000 1.048 114 Q HN 0.517 nan 8.270 nan 0.000 0.515 115 T N -3.680 110.837 114.554 -0.061 0.000 3.228 115 T HA 0.380 4.750 4.350 0.034 0.000 0.278 115 T C 1.023 175.744 174.700 0.036 0.000 1.014 115 T CA 0.120 62.184 62.100 -0.061 0.000 0.904 115 T CB 0.697 69.457 68.868 -0.181 0.000 1.110 115 T HN 0.294 nan 8.240 nan 0.000 0.541 116 G N 1.630 110.483 108.800 0.088 0.000 2.249 116 G HA2 -0.228 3.752 3.960 0.034 0.000 0.273 116 G HA3 -0.228 3.752 3.960 0.034 0.000 0.273 116 G C 0.371 175.355 174.900 0.140 0.000 1.036 116 G CA 0.595 45.783 45.100 0.146 0.000 0.824 116 G HN 0.633 nan 8.290 nan 0.000 0.504 117 L N -0.921 120.371 121.223 0.116 0.000 3.135 117 L HA 0.347 4.707 4.340 0.034 0.000 0.279 117 L C -0.026 176.853 176.870 0.015 0.000 1.200 117 L CA -0.300 54.605 54.840 0.107 0.000 1.016 117 L CB 0.432 42.625 42.059 0.223 0.000 1.391 117 L HN 0.075 nan 8.230 nan 0.000 0.588 118 D N 0.586 120.948 120.400 -0.064 0.000 2.481 118 D HA 0.520 5.180 4.640 0.034 0.000 0.244 118 D C -1.059 175.054 176.300 -0.312 0.000 1.057 118 D CA -0.131 53.657 54.000 -0.353 0.000 0.848 118 D CB 3.746 44.156 40.800 -0.650 0.000 1.388 118 D HN -0.289 nan 8.370 nan 0.000 0.475 119 V N 1.782 121.496 119.914 -0.334 0.000 2.711 119 V HA 0.195 4.335 4.120 0.034 0.000 0.304 119 V C -1.639 174.491 176.094 0.060 0.000 1.097 119 V CA -0.720 61.578 62.300 -0.003 0.000 0.906 119 V CB 2.199 34.065 31.823 0.072 0.000 1.015 119 V HN 0.374 nan 8.190 nan 0.000 0.427 120 D N 6.325 126.917 120.400 0.319 0.000 2.264 120 D HA 0.554 5.215 4.640 0.034 0.000 0.250 120 D C -0.322 176.162 176.300 0.308 0.000 1.113 120 D CA 0.382 54.639 54.000 0.428 0.000 0.871 120 D CB 1.845 42.909 40.800 0.440 0.000 1.167 120 D HN 0.511 nan 8.370 nan 0.000 0.447 121 I N 1.849 122.626 120.570 0.345 0.000 2.498 121 I HA 0.237 4.427 4.170 0.034 0.000 0.290 121 I C -0.023 176.319 176.117 0.375 0.000 1.032 121 I CA -0.953 60.507 61.300 0.266 0.000 1.073 121 I CB 1.924 40.031 38.000 0.177 0.000 1.251 121 I HN 0.166 nan 8.210 nan 0.000 0.426 122 F N 5.551 125.555 119.950 0.090 0.000 2.572 122 F HA 0.105 4.636 4.527 0.007 0.000 0.370 122 F C 0.798 176.628 175.800 0.050 0.000 1.103 122 F CA -0.356 57.690 58.000 0.077 0.000 1.286 122 F CB 0.718 39.700 39.000 -0.030 0.000 1.105 122 F HN 0.323 nan 8.300 nan 0.000 0.583 123 L N 5.737 126.962 121.223 0.004 0.000 2.934 123 L HA 0.209 4.570 4.340 0.034 0.000 0.233 123 L C -0.410 176.400 176.870 -0.100 0.000 1.358 123 L CA 0.287 55.109 54.840 -0.030 0.000 1.233 123 L CB -0.555 41.506 42.059 0.004 0.000 1.594 123 L HN 0.619 nan 8.230 nan 0.000 0.439 124 Q N 1.156 120.926 119.800 -0.050 0.000 2.289 124 Q HA 0.498 4.858 4.340 0.034 0.000 0.270 124 Q C -1.139 174.841 176.000 -0.033 0.000 1.038 124 Q CA -0.492 55.294 55.803 -0.030 0.000 0.812 124 Q CB 2.936 31.698 28.738 0.041 0.000 1.300 124 Q HN 0.334 nan 8.270 nan 0.000 0.427 125 L N 5.158 126.351 121.223 -0.049 0.000 2.408 125 L HA 0.415 4.775 4.340 0.034 0.000 0.257 125 L C -2.107 174.736 176.870 -0.045 0.000 1.053 125 L CA -1.672 53.127 54.840 -0.067 0.000 0.922 125 L CB 0.931 42.951 42.059 -0.065 0.000 1.261 125 L HN 0.348 nan 8.230 nan 0.000 0.458 126 P HA 0.042 nan 4.420 nan 0.000 0.268 126 P C -0.193 177.116 177.300 0.014 0.000 1.204 126 P CA -0.137 62.975 63.100 0.019 0.000 0.768 126 P CB 1.255 32.954 31.700 -0.001 0.000 0.842 127 K N 0.598 121.026 120.400 0.047 0.000 2.444 127 K HA 0.113 4.453 4.320 0.034 0.000 0.193 127 K C 0.366 176.991 176.600 0.042 0.000 1.024 127 K CA 0.556 56.862 56.287 0.031 0.000 1.077 127 K CB 0.317 32.834 32.500 0.028 0.000 0.833 127 K HN 0.434 nan 8.250 nan 0.000 0.517 128 T N 0.682 115.282 114.554 0.076 0.000 2.921 128 T HA 0.269 4.639 4.350 0.034 0.000 0.297 128 T C -0.809 173.969 174.700 0.129 0.000 1.013 128 T CA -0.742 61.408 62.100 0.082 0.000 0.990 128 T CB 1.476 70.395 68.868 0.086 0.000 1.023 128 T HN 0.049 nan 8.240 nan 0.000 0.447 129 R N 1.931 122.484 120.500 0.088 0.000 2.583 129 R HA 0.046 4.406 4.340 0.034 0.000 0.274 129 R C -0.249 176.197 176.300 0.242 0.000 0.998 129 R CA -0.086 56.079 56.100 0.108 0.000 1.081 129 R CB 0.374 30.698 30.300 0.040 0.000 0.940 129 R HN 0.466 nan 8.270 nan 0.000 0.413 130 W N 1.862 123.154 121.300 -0.014 0.000 2.150 130 W HA 0.032 4.721 4.660 0.047 0.000 0.341 130 W C 1.006 177.509 176.519 -0.027 0.000 1.276 130 W CA -0.526 56.811 57.345 -0.014 0.000 1.238 130 W CB 0.365 29.816 29.460 -0.014 0.000 1.128 130 W HN 0.568 nan 8.180 nan 0.000 0.581 131 T N -1.515 113.109 114.554 0.118 0.000 2.788 131 T HA 0.167 4.537 4.350 0.034 0.000 0.280 131 T C 1.161 175.888 174.700 0.045 0.000 0.984 131 T CA -0.288 61.837 62.100 0.043 0.000 0.972 131 T CB 1.011 69.868 68.868 -0.019 0.000 1.039 131 T HN 0.276 nan 8.240 nan 0.000 0.530 132 S N 0.274 115.982 115.700 0.013 0.000 2.382 132 S HA -0.043 4.447 4.470 0.034 0.000 0.228 132 S C 2.407 177.004 174.600 -0.005 0.000 1.027 132 S CA 1.123 59.326 58.200 0.005 0.000 0.991 132 S CB -1.022 62.172 63.200 -0.010 0.000 0.823 132 S HN 0.855 nan 8.310 nan 0.000 0.469 133 A N 0.925 123.730 122.820 -0.026 0.000 1.930 133 A HA -0.135 4.205 4.320 0.034 0.000 0.217 133 A C 2.059 179.604 177.584 -0.066 0.000 1.175 133 A CA 1.300 53.311 52.037 -0.043 0.000 0.627 133 A CB -0.546 18.422 19.000 -0.054 0.000 0.815 133 A HN 0.531 nan 8.150 nan 0.000 0.443 134 Q N -0.474 119.263 119.800 -0.105 0.000 2.084 134 Q HA -0.065 4.295 4.340 0.034 0.000 0.202 134 Q C 2.031 178.019 176.000 -0.020 0.000 0.978 134 Q CA 1.404 57.076 55.803 -0.219 0.000 0.844 134 Q CB -0.297 28.139 28.738 -0.503 0.000 0.898 134 Q HN 0.679 nan 8.270 nan 0.000 0.426 135 L N -0.088 121.211 121.223 0.127 0.000 2.131 135 L HA -0.189 4.171 4.340 0.034 0.000 0.210 135 L C 2.088 178.985 176.870 0.045 0.000 1.092 135 L CA 0.371 55.313 54.840 0.169 0.000 0.759 135 L CB -0.245 41.883 42.059 0.114 0.000 0.903 135 L HN 0.242 nan 8.230 nan 0.000 0.435 136 L N -0.376 120.854 121.223 0.010 0.000 2.109 136 L HA -0.054 4.306 4.340 0.034 0.000 0.207 136 L C 1.184 178.045 176.870 -0.014 0.000 1.086 136 L CA 1.600 56.434 54.840 -0.010 0.000 0.760 136 L CB -0.314 41.736 42.059 -0.014 0.000 0.910 136 L HN 0.130 nan 8.230 nan 0.000 0.437 137 R N -0.458 120.031 120.500 -0.018 0.000 2.651 137 R HA 0.276 4.636 4.340 0.034 0.000 0.282 137 R C -2.305 173.990 176.300 -0.008 0.000 1.565 137 R CA -1.612 54.479 56.100 -0.016 0.000 1.661 137 R CB 0.455 30.739 30.300 -0.026 0.000 1.189 137 R HN 0.038 nan 8.270 nan 0.000 0.621 138 P HA -0.054 nan 4.420 nan 0.000 0.267 138 P C -0.735 176.699 177.300 0.224 0.000 1.205 138 P CA -0.308 62.874 63.100 0.136 0.000 0.765 138 P CB 0.804 32.514 31.700 0.016 0.000 0.828 139 Q N 3.149 123.095 119.800 0.243 0.000 2.377 139 Q HA 0.505 4.865 4.340 0.034 0.000 0.249 139 Q C -0.527 175.727 176.000 0.423 0.000 1.005 139 Q CA -0.531 55.412 55.803 0.234 0.000 0.912 139 Q CB 0.068 28.858 28.738 0.087 0.000 1.223 139 Q HN 0.550 nan 8.270 nan 0.000 0.459 140 A N 3.789 126.837 122.820 0.381 0.000 2.483 140 A HA 0.361 4.701 4.320 0.034 0.000 0.238 140 A C -0.738 176.863 177.584 0.027 0.000 1.070 140 A CA -0.354 51.787 52.037 0.173 0.000 0.770 140 A CB 0.221 19.311 19.000 0.150 0.000 1.008 140 A HN 0.770 nan 8.150 nan 0.000 0.497 141 L N 2.098 123.239 121.223 -0.136 0.000 2.337 141 L HA 0.338 4.698 4.340 0.034 0.000 0.269 141 L C -0.375 176.482 176.870 -0.021 0.000 1.018 141 L CA -0.452 54.365 54.840 -0.039 0.000 0.876 141 L CB 0.961 43.001 42.059 -0.032 0.000 1.236 141 L HN 0.721 nan 8.230 nan 0.000 0.436 142 D N 3.561 123.979 120.400 0.030 0.000 2.451 142 D HA -0.008 4.653 4.640 0.034 0.000 0.254 142 D C 0.809 177.157 176.300 0.081 0.000 1.204 142 D CA 0.582 54.619 54.000 0.061 0.000 0.896 142 D CB 0.825 41.666 40.800 0.068 0.000 1.136 142 D HN 0.612 nan 8.370 nan 0.000 0.499 143 L N 3.070 124.359 121.223 0.111 0.000 2.513 143 L HA 0.137 4.497 4.340 0.034 0.000 0.222 143 L C 0.402 177.357 176.870 0.142 0.000 1.096 143 L CA -0.092 54.846 54.840 0.164 0.000 0.857 143 L CB 0.358 42.576 42.059 0.265 0.000 1.026 143 L HN 0.204 nan 8.230 nan 0.000 0.469 144 V N 1.040 121.016 119.914 0.102 0.000 2.461 144 V HA 0.127 4.267 4.120 0.034 0.000 0.275 144 V C 0.788 176.891 176.094 0.015 0.000 1.047 144 V CA -0.675 61.658 62.300 0.054 0.000 0.955 144 V CB 1.180 33.041 31.823 0.064 0.000 0.988 144 V HN 0.365 nan 8.190 nan 0.000 0.471 145 S N 5.821 121.493 115.700 -0.046 0.000 2.572 145 S HA 0.082 4.572 4.470 0.034 0.000 0.267 145 S C 1.223 175.772 174.600 -0.085 0.000 1.361 145 S CA -0.089 58.065 58.200 -0.076 0.000 1.009 145 S CB 0.371 63.458 63.200 -0.189 0.000 0.888 145 S HN 0.685 nan 8.310 nan 0.000 0.553 146 R N 1.165 121.635 120.500 -0.049 0.000 2.105 146 R HA -0.121 4.239 4.340 0.034 0.000 0.239 146 R C 1.591 177.863 176.300 -0.048 0.000 1.135 146 R CA 1.700 57.785 56.100 -0.026 0.000 0.967 146 R CB -0.766 29.533 30.300 -0.003 0.000 0.861 146 R HN 0.921 nan 8.270 nan 0.000 0.442 147 D N -0.227 120.108 120.400 -0.108 0.000 2.363 147 D HA -0.017 4.643 4.640 0.034 0.000 0.220 147 D C 1.084 177.308 176.300 -0.126 0.000 0.994 147 D CA 0.849 54.785 54.000 -0.107 0.000 0.890 147 D CB -0.140 40.590 40.800 -0.116 0.000 0.906 147 D HN 0.293 nan 8.370 nan 0.000 0.530 148 G N 0.738 109.449 108.800 -0.148 0.000 2.225 148 G HA2 -0.345 3.635 3.960 0.034 0.000 0.267 148 G HA3 -0.345 3.635 3.960 0.034 0.000 0.267 148 G C 0.808 175.632 174.900 -0.127 0.000 1.024 148 G CA 0.655 45.716 45.100 -0.065 0.000 0.784 148 G HN 0.496 nan 8.290 nan 0.000 0.507 149 K N -0.669 119.467 120.400 -0.441 0.000 2.402 149 K HA 0.226 4.566 4.320 0.034 0.000 0.203 149 K C 0.556 176.862 176.600 -0.491 0.000 1.077 149 K CA 0.825 56.664 56.287 -0.746 0.000 1.051 149 K CB 0.837 32.959 32.500 -0.630 0.000 0.907 149 K HN 0.890 nan 8.250 nan 0.000 0.554 150 H N -2.388 116.559 119.070 -0.205 0.000 3.003 150 H HA 0.324 4.900 4.556 0.033 0.000 0.327 150 H C -0.616 174.658 175.328 -0.090 0.000 1.353 150 H CA -1.334 54.622 56.048 -0.153 0.000 1.142 150 H CB 0.739 30.406 29.762 -0.159 0.000 1.864 150 H HN -0.152 nan 8.280 nan 0.000 0.529 151 V N -0.383 119.539 119.914 0.014 0.000 2.785 151 V HA 0.460 4.600 4.120 0.034 0.000 0.300 151 V C 0.174 176.331 176.094 0.104 0.000 1.062 151 V CA -1.003 61.307 62.300 0.016 0.000 1.029 151 V CB 1.306 33.068 31.823 -0.102 0.000 1.024 151 V HN 0.667 nan 8.190 nan 0.000 0.477 152 V N 5.405 125.397 119.914 0.130 0.000 2.400 152 V HA 0.028 4.168 4.120 0.034 0.000 0.263 152 V C 1.873 178.064 176.094 0.162 0.000 1.026 152 V CA 0.877 63.259 62.300 0.138 0.000 1.077 152 V CB -0.648 31.248 31.823 0.121 0.000 1.054 152 V HN 1.242 nan 8.190 nan 0.000 0.477 153 S N 3.653 119.430 115.700 0.128 0.000 2.413 153 S HA -0.277 4.213 4.470 0.034 0.000 0.237 153 S C 1.792 176.480 174.600 0.146 0.000 1.044 153 S CA 1.895 60.169 58.200 0.124 0.000 1.024 153 S CB -0.738 62.499 63.200 0.063 0.000 0.829 153 S HN 0.923 nan 8.310 nan 0.000 0.475 154 T N -0.542 114.084 114.554 0.119 0.000 3.113 154 T HA 0.341 4.711 4.350 0.034 0.000 0.256 154 T C 1.474 176.242 174.700 0.113 0.000 1.131 154 T CA 0.249 62.410 62.100 0.102 0.000 1.074 154 T CB -0.328 68.584 68.868 0.073 0.000 0.944 154 T HN 0.400 nan 8.240 nan 0.000 0.516 155 L N -1.357 119.956 121.223 0.150 0.000 2.470 155 L HA 0.359 4.719 4.340 0.034 0.000 0.219 155 L C 1.177 178.153 176.870 0.178 0.000 1.071 155 L CA -0.435 54.490 54.840 0.141 0.000 0.850 155 L CB 0.038 42.179 42.059 0.137 0.000 1.040 155 L HN 0.417 nan 8.230 nan 0.000 0.475 156 W N 3.763 125.094 121.300 0.051 0.000 2.303 156 W HA 0.151 4.825 4.660 0.024 0.000 0.318 156 W C -0.557 175.996 176.519 0.057 0.000 1.362 156 W CA 0.170 57.552 57.345 0.060 0.000 1.234 156 W CB 0.788 30.290 29.460 0.071 0.000 1.248 156 W HN -0.116 nan 8.180 nan 0.000 0.546 157 K N 6.747 126.862 120.400 -0.474 0.000 2.203 157 K HA 0.306 4.647 4.320 0.034 0.000 0.251 157 K C -1.760 174.560 176.600 -0.466 0.000 0.944 157 K CA -2.256 53.843 56.287 -0.314 0.000 0.829 157 K CB 1.107 33.481 32.500 -0.210 0.000 1.125 157 K HN 0.159 nan 8.250 nan 0.000 0.430 158 P HA -0.137 nan 4.420 nan 0.000 0.219 158 P C 0.416 177.697 177.300 -0.031 0.000 1.146 158 P CA 1.219 64.306 63.100 -0.022 0.000 0.808 158 P CB 0.444 32.153 31.700 0.015 0.000 0.779 159 E N -0.782 119.347 120.200 -0.119 0.000 2.110 159 E HA -0.149 4.221 4.350 0.034 0.000 0.193 159 E C 1.868 178.365 176.600 -0.171 0.000 0.988 159 E CA 0.937 57.271 56.400 -0.109 0.000 0.804 159 E CB -0.805 28.829 29.700 -0.110 0.000 0.745 159 E HN 0.194 nan 8.360 nan 0.000 0.458 160 I N 0.189 120.544 120.570 -0.358 0.000 2.315 160 I HA -0.186 4.004 4.170 0.034 0.000 0.248 160 I C 2.104 178.066 176.117 -0.258 0.000 1.117 160 I CA 0.985 62.022 61.300 -0.438 0.000 1.404 160 I CB -0.949 36.528 38.000 -0.872 0.000 1.071 160 I HN 0.111 nan 8.210 nan 0.000 0.419 161 F N 1.918 121.716 119.950 -0.254 0.000 2.102 161 F HA -0.226 4.330 4.527 0.048 0.000 0.298 161 F C 2.707 178.504 175.800 -0.005 0.000 1.105 161 F CA 1.900 59.985 58.000 0.142 0.000 1.239 161 F CB -0.275 38.889 39.000 0.274 0.000 0.991 161 F HN -0.061 nan 8.300 nan 0.000 0.474 162 S N 0.815 116.521 115.700 0.009 0.000 2.368 162 S HA -0.173 4.317 4.470 0.034 0.000 0.225 162 S C 1.879 176.337 174.600 -0.236 0.000 1.030 162 S CA 1.256 59.379 58.200 -0.128 0.000 0.999 162 S CB -0.750 62.447 63.200 -0.005 0.000 0.844 162 S HN 0.442 nan 8.310 nan 0.000 0.459 163 L N 2.173 123.294 121.223 -0.170 0.000 2.013 163 L HA -0.067 4.294 4.340 0.034 0.000 0.212 163 L C 1.854 178.627 176.870 -0.162 0.000 1.073 163 L CA 1.768 56.520 54.840 -0.146 0.000 0.753 163 L CB -0.599 41.396 42.059 -0.107 0.000 0.890 163 L HN 0.315 nan 8.230 nan 0.000 0.432 164 I N -0.832 119.629 120.570 -0.183 0.000 2.439 164 I HA -0.234 3.956 4.170 0.034 0.000 0.251 164 I C 2.498 178.411 176.117 -0.338 0.000 1.139 164 I CA 1.194 62.406 61.300 -0.146 0.000 1.438 164 I CB -0.457 37.537 38.000 -0.010 0.000 1.085 164 I HN 0.340 nan 8.210 nan 0.000 0.427 165 K N 1.608 121.577 120.400 -0.719 0.000 2.103 165 K HA -0.106 4.234 4.320 0.034 0.000 0.204 165 K C 2.192 178.406 176.600 -0.643 0.000 1.052 165 K CA 1.021 56.583 56.287 -1.208 0.000 0.945 165 K CB 0.064 31.669 32.500 -1.492 0.000 0.722 165 K HN 0.242 nan 8.250 nan 0.000 0.443 166 L N 0.410 121.394 121.223 -0.398 0.000 2.046 166 L HA -0.148 4.212 4.340 0.034 0.000 0.208 166 L C 2.589 179.386 176.870 -0.122 0.000 1.077 166 L CA 1.257 55.957 54.840 -0.234 0.000 0.747 166 L CB -0.460 41.489 42.059 -0.183 0.000 0.896 166 L HN 0.280 nan 8.230 nan 0.000 0.432 167 A N -0.143 122.638 122.820 -0.064 0.000 1.872 167 A HA -0.098 4.243 4.320 0.034 0.000 0.214 167 A C 2.502 180.121 177.584 0.058 0.000 1.187 167 A CA 1.471 53.582 52.037 0.124 0.000 0.614 167 A CB -0.691 18.415 19.000 0.176 0.000 0.826 167 A HN 0.374 nan 8.150 nan 0.000 0.442 168 A N -0.745 122.060 122.820 -0.024 0.000 1.972 168 A HA -0.198 4.142 4.320 0.034 0.000 0.219 168 A C 2.053 179.653 177.584 0.027 0.000 1.169 168 A CA 1.591 53.651 52.037 0.037 0.000 0.635 168 A CB -0.507 18.634 19.000 0.234 0.000 0.810 168 A HN 0.656 nan 8.150 nan 0.000 0.446 169 Q N -0.239 119.525 119.800 -0.061 0.000 2.369 169 Q HA -0.063 4.297 4.340 0.034 0.000 0.206 169 Q C 0.151 176.151 176.000 0.001 0.000 0.963 169 Q CA 0.215 55.992 55.803 -0.042 0.000 0.894 169 Q CB -0.026 28.634 28.738 -0.131 0.000 0.965 169 Q HN 0.642 nan 8.270 nan 0.000 0.475 170 D N 1.311 121.733 120.400 0.037 0.000 2.458 170 D HA -0.073 4.587 4.640 0.034 0.000 0.243 170 D C 0.770 177.092 176.300 0.037 0.000 1.146 170 D CA 0.221 54.269 54.000 0.080 0.000 0.877 170 D CB 0.916 41.866 40.800 0.250 0.000 1.176 170 D HN 0.206 nan 8.370 nan 0.000 0.461 171 K N 2.884 123.303 120.400 0.031 0.000 2.211 171 K HA -0.158 4.182 4.320 0.034 0.000 0.204 171 K C 0.651 177.245 176.600 -0.010 0.000 1.047 171 K CA 1.140 57.433 56.287 0.009 0.000 0.935 171 K CB 0.217 32.725 32.500 0.013 0.000 0.728 171 K HN 0.262 nan 8.250 nan 0.000 0.452 172 D N 1.074 121.470 120.400 -0.007 0.000 2.355 172 D HA 0.012 4.672 4.640 0.034 0.000 0.218 172 D C 0.026 176.238 176.300 -0.147 0.000 1.004 172 D CA 0.341 54.309 54.000 -0.054 0.000 0.880 172 D CB 0.268 41.055 40.800 -0.021 0.000 0.911 172 D HN 0.017 nan 8.370 nan 0.000 0.528 173 V N 1.642 121.454 119.914 -0.169 0.000 2.498 173 V HA 0.108 4.248 4.120 0.034 0.000 0.279 173 V C 1.645 177.634 176.094 -0.175 0.000 1.048 173 V CA 0.118 62.271 62.300 -0.244 0.000 0.967 173 V CB 1.562 33.236 31.823 -0.248 0.000 0.988 173 V HN 0.166 nan 8.190 nan 0.000 0.473 174 T N 2.390 116.817 114.554 -0.211 0.000 3.042 174 T HA 0.313 4.683 4.350 0.034 0.000 0.245 174 T C 0.731 175.286 174.700 -0.242 0.000 1.029 174 T CA -0.001 61.987 62.100 -0.187 0.000 1.120 174 T CB 0.369 69.129 68.868 -0.178 0.000 0.917 174 T HN 0.519 nan 8.240 nan 0.000 0.467 175 R N -0.245 120.056 120.500 -0.331 0.000 2.707 175 R HA 0.721 5.082 4.340 0.034 0.000 0.272 175 R C -1.688 174.317 176.300 -0.491 0.000 1.011 175 R CA -0.760 55.057 56.100 -0.472 0.000 0.893 175 R CB 2.288 32.167 30.300 -0.701 0.000 1.233 175 R HN 0.200 nan 8.270 nan 0.000 0.464 176 I N 2.606 122.853 120.570 -0.540 0.000 2.497 176 I HA 0.310 4.500 4.170 0.034 0.000 0.284 176 I C -1.096 174.744 176.117 -0.461 0.000 1.060 176 I CA -0.547 60.538 61.300 -0.358 0.000 1.071 176 I CB 1.315 39.228 38.000 -0.145 0.000 1.216 176 I HN 0.356 nan 8.210 nan 0.000 0.442 177 F N 6.579 126.456 119.950 -0.120 0.000 2.404 177 F HA 0.584 5.105 4.527 -0.011 0.000 0.345 177 F C 0.485 176.131 175.800 -0.258 0.000 1.110 177 F CA -0.552 57.266 58.000 -0.303 0.000 1.130 177 F CB 1.364 40.008 39.000 -0.592 0.000 1.129 177 F HN 0.165 nan 8.300 nan 0.000 0.500 178 V N 0.220 120.075 119.914 -0.099 0.000 3.182 178 V HA 0.499 4.639 4.120 0.034 0.000 0.308 178 V C -0.638 175.407 176.094 -0.082 0.000 1.240 178 V CA -1.280 61.006 62.300 -0.024 0.000 1.063 178 V CB 1.736 33.572 31.823 0.022 0.000 1.076 178 V HN 0.738 nan 8.190 nan 0.000 0.446 179 N N 1.196 119.904 118.700 0.013 0.000 2.479 179 N HA 0.230 4.990 4.740 0.034 0.000 0.257 179 N C -1.800 173.638 175.510 -0.120 0.000 1.232 179 N CA -0.896 52.134 53.050 -0.033 0.000 0.920 179 N CB 1.881 40.418 38.487 0.083 0.000 1.105 179 N HN 0.489 nan 8.380 nan 0.000 0.444 180 P HA -0.148 nan 4.420 nan 0.000 0.216 180 P C 0.783 178.130 177.300 0.077 0.000 1.153 180 P CA 1.722 64.660 63.100 -0.271 0.000 0.858 180 P CB 0.036 31.486 31.700 -0.416 0.000 0.789 181 A N -1.089 121.880 122.820 0.247 0.000 1.978 181 A HA -0.188 4.152 4.320 0.034 0.000 0.220 181 A C 2.204 179.817 177.584 0.047 0.000 1.170 181 A CA 1.488 53.656 52.037 0.219 0.000 0.636 181 A CB -1.576 17.485 19.000 0.102 0.000 0.810 181 A HN 0.157 nan 8.150 nan 0.000 0.448 182 I N -1.055 119.524 120.570 0.015 0.000 2.333 182 I HA -0.168 4.022 4.170 0.034 0.000 0.246 182 I C 2.463 178.551 176.117 -0.048 0.000 1.106 182 I CA 1.470 62.745 61.300 -0.042 0.000 1.411 182 I CB -0.167 37.891 38.000 0.098 0.000 1.082 182 I HN 0.344 nan 8.210 nan 0.000 0.420 183 K N 0.756 121.136 120.400 -0.033 0.000 2.147 183 K HA -0.243 4.097 4.320 0.034 0.000 0.205 183 K C 2.247 178.825 176.600 -0.037 0.000 1.049 183 K CA 1.224 57.481 56.287 -0.051 0.000 0.936 183 K CB -0.060 32.364 32.500 -0.126 0.000 0.722 183 K HN 0.219 nan 8.250 nan 0.000 0.446 184 Q N 0.921 120.726 119.800 0.008 0.000 2.096 184 Q HA -0.256 4.104 4.340 0.034 0.000 0.204 184 Q C 2.033 178.014 176.000 -0.032 0.000 0.982 184 Q CA 1.959 57.793 55.803 0.051 0.000 0.850 184 Q CB -0.055 28.799 28.738 0.194 0.000 0.901 184 Q HN 0.363 nan 8.270 nan 0.000 0.422 185 Q N 0.335 120.056 119.800 -0.133 0.000 2.084 185 Q HA -0.070 4.290 4.340 0.034 0.000 0.202 185 Q C 2.194 178.164 176.000 -0.051 0.000 0.978 185 Q CA 1.433 57.085 55.803 -0.252 0.000 0.844 185 Q CB -0.361 27.940 28.738 -0.728 0.000 0.898 185 Q HN 0.483 nan 8.270 nan 0.000 0.426 186 L N -0.799 120.469 121.223 0.075 0.000 2.083 186 L HA -0.211 4.149 4.340 0.034 0.000 0.209 186 L C 2.517 179.518 176.870 0.219 0.000 1.083 186 L CA 0.934 55.987 54.840 0.355 0.000 0.752 186 L CB -0.577 41.666 42.059 0.308 0.000 0.899 186 L HN 0.348 nan 8.230 nan 0.000 0.433 187 c N -0.102 118.520 118.600 0.036 0.000 2.429 187 c HA -0.139 4.451 4.570 0.034 0.000 0.277 187 c C 2.758 176.861 174.090 0.021 0.000 1.262 187 c CA 0.528 56.845 56.329 -0.020 0.000 1.733 187 c CB -0.766 41.717 42.510 -0.046 0.000 2.010 187 c HN 0.428 nan 8.230 nan 0.000 0.483 188 L N 0.495 121.729 121.223 0.019 0.000 2.027 188 L HA -0.118 4.242 4.340 0.034 0.000 0.206 188 L C 2.066 178.942 176.870 0.011 0.000 1.074 188 L CA 1.497 56.337 54.840 0.001 0.000 0.745 188 L CB -0.727 41.312 42.059 -0.033 0.000 0.898 188 L HN 0.246 nan 8.230 nan 0.000 0.433 189 D N 0.019 120.439 120.400 0.033 0.000 2.317 189 D HA -0.030 4.630 4.640 0.034 0.000 0.211 189 D C 2.155 178.462 176.300 0.012 0.000 0.966 189 D CA 0.958 54.910 54.000 -0.079 0.000 0.876 189 D CB 0.098 40.717 40.800 -0.301 0.000 0.927 189 D HN 0.242 nan 8.370 nan 0.000 0.519 190 A N 0.581 123.563 122.820 0.269 0.000 1.908 190 A HA 0.179 4.519 4.320 0.034 0.000 0.218 190 A C 1.754 179.486 177.584 0.246 0.000 1.181 190 A CA 1.942 54.230 52.037 0.419 0.000 0.627 190 A CB -0.834 18.321 19.000 0.259 0.000 0.818 190 A HN 0.353 nan 8.150 nan 0.000 0.445 191 G N -2.157 106.714 108.800 0.118 0.000 2.550 191 G HA2 -0.344 3.637 3.960 0.034 0.000 0.277 191 G HA3 -0.344 3.637 3.960 0.034 0.000 0.277 191 G C 0.898 175.849 174.900 0.085 0.000 1.190 191 G CA 0.967 46.115 45.100 0.081 0.000 0.971 191 G HN 0.709 nan 8.290 nan 0.000 0.559 192 T N 0.576 115.181 114.554 0.084 0.000 2.896 192 T HA 0.112 4.482 4.350 0.034 0.000 0.263 192 T C 1.029 175.791 174.700 0.102 0.000 1.050 192 T CA 1.592 63.736 62.100 0.073 0.000 1.140 192 T CB -0.157 68.746 68.868 0.058 0.000 0.877 192 T HN 0.610 nan 8.240 nan 0.000 0.457 193 D N 2.063 122.559 120.400 0.161 0.000 2.483 193 D HA 0.099 4.760 4.640 0.034 0.000 0.220 193 D C 1.088 177.605 176.300 0.362 0.000 1.173 193 D CA -0.313 53.825 54.000 0.229 0.000 0.964 193 D CB 0.169 41.106 40.800 0.229 0.000 1.046 193 D HN 0.438 nan 8.370 nan 0.000 0.517 194 R N 1.382 121.988 120.500 0.176 0.000 2.541 194 R HA 0.155 4.515 4.340 0.034 0.000 0.332 194 R C 0.252 176.374 176.300 -0.296 0.000 0.951 194 R CA -0.441 55.598 56.100 -0.101 0.000 1.136 194 R CB 0.199 30.425 30.300 -0.123 0.000 1.449 194 R HN -0.013 nan 8.270 nan 0.000 0.531 195 D N 2.173 122.550 120.400 -0.038 0.000 2.190 195 D HA -0.207 4.453 4.640 0.034 0.000 0.200 195 D C 1.651 177.912 176.300 -0.066 0.000 0.992 195 D CA 1.476 55.450 54.000 -0.043 0.000 0.854 195 D CB -0.267 40.560 40.800 0.044 0.000 0.936 195 D HN 0.516 nan 8.370 nan 0.000 0.462 196 W N 1.439 122.720 121.300 -0.031 0.000 2.421 196 W HA -0.052 4.620 4.660 0.020 0.000 0.270 196 W C 1.590 178.067 176.519 -0.069 0.000 1.233 196 W CA 0.073 57.386 57.345 -0.054 0.000 1.226 196 W CB -1.239 28.187 29.460 -0.058 0.000 1.121 196 W HN -0.013 nan 8.180 nan 0.000 0.579 197 L N 1.091 121.731 121.223 -0.972 0.000 2.189 197 L HA -0.226 4.134 4.340 0.034 0.000 0.214 197 L C 3.080 179.721 176.870 -0.381 0.000 1.097 197 L CA 1.800 56.126 54.840 -0.857 0.000 0.764 197 L CB -0.862 40.709 42.059 -0.813 0.000 0.900 197 L HN 0.003 nan 8.230 nan 0.000 0.436 198 R N 0.761 121.104 120.500 -0.262 0.000 2.105 198 R HA -0.189 4.172 4.340 0.034 0.000 0.239 198 R C 2.122 178.326 176.300 -0.160 0.000 1.135 198 R CA 1.435 57.431 56.100 -0.173 0.000 0.967 198 R CB 0.001 30.228 30.300 -0.121 0.000 0.861 198 R HN 0.346 nan 8.270 nan 0.000 0.442 199 K N -0.069 120.253 120.400 -0.131 0.000 2.288 199 K HA 0.019 4.359 4.320 0.034 0.000 0.201 199 K C 0.247 176.715 176.600 -0.221 0.000 1.048 199 K CA 0.391 56.587 56.287 -0.153 0.000 0.956 199 K CB 0.297 32.744 32.500 -0.088 0.000 0.746 199 K HN 0.012 nan 8.250 nan 0.000 0.461 200 V N 3.823 123.625 119.914 -0.188 0.000 2.439 200 V HA 0.055 4.195 4.120 0.034 0.000 0.271 200 V C 0.211 176.144 176.094 -0.269 0.000 1.040 200 V CA -0.122 62.053 62.300 -0.209 0.000 1.002 200 V CB 0.424 32.163 31.823 -0.141 0.000 1.000 200 V HN 0.167 nan 8.190 nan 0.000 0.477 201 R N 5.633 125.912 120.500 -0.368 0.000 2.514 201 R HA 0.517 4.877 4.340 0.034 0.000 0.301 201 R C -2.842 173.314 176.300 -0.241 0.000 0.962 201 R CA -2.547 53.368 56.100 -0.309 0.000 0.882 201 R CB 1.743 31.790 30.300 -0.421 0.000 1.143 201 R HN 0.342 nan 8.270 nan 0.000 0.452 202 P HA 0.287 nan 4.420 nan 0.000 0.277 202 P C -0.681 176.183 177.300 -0.727 0.000 1.240 202 P CA -0.335 62.346 63.100 -0.698 0.000 0.798 202 P CB 1.147 32.105 31.700 -1.237 0.000 0.979 203 W N 2.291 122.897 121.300 -1.156 0.000 2.989 203 W HA 0.313 5.001 4.660 0.046 0.000 0.344 203 W C -1.426 174.720 176.519 -0.622 0.000 1.233 203 W CA -0.701 56.058 57.345 -0.976 0.000 1.187 203 W CB 0.918 30.036 29.460 -0.571 0.000 1.443 203 W HN 0.145 nan 8.180 nan 0.000 0.573 204 F N 3.021 122.732 119.950 -0.399 0.000 2.496 204 F HA 0.092 4.638 4.527 0.031 0.000 0.344 204 F C 1.106 177.061 175.800 0.257 0.000 1.155 204 F CA 1.230 59.211 58.000 -0.031 0.000 1.302 204 F CB 0.085 39.018 39.000 -0.112 0.000 1.159 204 F HN 0.470 nan 8.300 nan 0.000 0.595 205 Q N -0.062 119.995 119.800 0.428 0.000 1.409 205 Q HA -0.339 4.021 4.340 0.034 0.000 0.359 205 Q C 0.002 176.269 176.000 0.445 0.000 0.955 205 Q CA 1.719 57.763 55.803 0.402 0.000 0.718 205 Q CB -1.121 27.874 28.738 0.429 0.000 4.264 205 Q HN 0.788 nan 8.270 nan 0.000 0.586 206 H N -1.132 118.141 119.070 0.340 0.000 2.692 206 H HA -0.172 4.383 4.556 -0.001 0.000 0.316 206 H C 0.642 176.044 175.328 0.124 0.000 1.176 206 H CA 1.120 57.267 56.048 0.166 0.000 1.142 206 H CB -0.830 28.940 29.762 0.013 0.000 1.475 206 H HN 0.335 nan 8.280 nan 0.000 0.423 207 R N -0.339 120.321 120.500 0.267 0.000 2.254 207 R HA 0.385 4.745 4.340 0.034 0.000 0.195 207 R C 1.748 178.143 176.300 0.158 0.000 0.957 207 R CA 0.914 57.129 56.100 0.191 0.000 1.024 207 R CB 0.663 31.063 30.300 0.167 0.000 0.952 207 R HN 0.375 nan 8.270 nan 0.000 0.484 208 A N 0.296 123.225 122.820 0.181 0.000 2.551 208 A HA 0.125 4.465 4.320 0.034 0.000 0.252 208 A C 0.064 177.688 177.584 0.067 0.000 1.199 208 A CA -0.306 51.755 52.037 0.039 0.000 0.972 208 A CB 0.189 19.147 19.000 -0.071 0.000 1.153 208 A HN 0.312 nan 8.150 nan 0.000 0.559 212 V N 5.858 125.674 119.914 -0.164 0.000 2.407 212 V HA 0.463 4.603 4.120 0.034 0.000 0.278 212 V C 0.315 176.186 176.094 -0.372 0.000 1.037 212 V CA -0.477 61.689 62.300 -0.224 0.000 0.900 212 V CB 1.343 33.055 31.823 -0.186 0.000 0.983 212 V HN 0.696 nan 8.190 nan 0.000 0.459 213 R N 4.725 125.035 120.500 -0.316 0.000 2.599 213 R HA 0.703 5.063 4.340 0.034 0.000 0.295 213 R C -1.429 174.657 176.300 -0.356 0.000 0.963 213 R CA -0.669 55.226 56.100 -0.342 0.000 0.883 213 R CB 1.324 31.408 30.300 -0.360 0.000 1.171 213 R HN 0.696 nan 8.270 nan 0.000 0.450 214 L N 4.365 125.430 121.223 -0.264 0.000 2.344 214 L HA 0.557 4.917 4.340 0.034 0.000 0.272 214 L C 0.495 177.339 176.870 -0.044 0.000 1.035 214 L CA -1.226 53.493 54.840 -0.202 0.000 0.807 214 L CB 1.563 43.512 42.059 -0.183 0.000 1.237 214 L HN 0.707 nan 8.230 nan 0.000 0.442 215 R N 0.254 120.727 120.500 -0.046 0.000 2.738 215 R HA 0.217 4.577 4.340 0.034 0.000 0.268 215 R C -0.662 175.661 176.300 0.038 0.000 1.062 215 R CA -0.708 55.408 56.100 0.028 0.000 1.158 215 R CB 0.108 30.397 30.300 -0.017 0.000 1.046 215 R HN 0.423 nan 8.270 nan 0.000 0.493 216 c N 2.954 121.582 118.600 0.047 0.000 2.642 216 c HA 0.152 4.742 4.570 0.034 0.000 0.420 216 c C -1.767 172.264 174.090 -0.099 0.000 1.349 216 c CA -0.599 55.699 56.329 -0.052 0.000 1.821 216 c CB -0.493 41.974 42.510 -0.072 0.000 2.637 216 c HN 0.636 nan 8.230 nan 0.000 0.605 217 P HA 0.122 nan 4.420 nan 0.000 0.268 217 P C 0.341 177.589 177.300 -0.087 0.000 1.204 217 P CA 0.345 63.328 63.100 -0.196 0.000 0.768 217 P CB 0.544 31.984 31.700 -0.435 0.000 0.842 218 A N 4.125 126.919 122.820 -0.044 0.000 1.884 218 A HA -0.243 4.097 4.320 0.034 0.000 0.219 218 A C 1.658 179.237 177.584 -0.007 0.000 1.197 218 A CA 2.305 54.331 52.037 -0.018 0.000 0.637 218 A CB -1.193 17.806 19.000 -0.003 0.000 0.827 218 A HN 0.684 nan 8.150 nan 0.000 0.450 219 D N -0.834 119.572 120.400 0.011 0.000 2.349 219 D HA 0.048 4.708 4.640 0.034 0.000 0.224 219 D C 0.255 176.571 176.300 0.026 0.000 1.029 219 D CA 0.524 54.538 54.000 0.024 0.000 0.879 219 D CB -0.353 40.472 40.800 0.042 0.000 0.906 219 D HN 0.168 nan 8.370 nan 0.000 0.528 220 S N 0.706 116.412 115.700 0.010 0.000 4.087 220 S HA 0.222 4.712 4.470 0.034 0.000 0.213 220 S C 1.599 176.186 174.600 -0.020 0.000 1.415 220 S CA -0.493 57.711 58.200 0.007 0.000 0.893 220 S CB -0.359 62.830 63.200 -0.018 0.000 1.529 220 S HN 0.233 nan 8.310 nan 0.000 0.457 221 L N 1.344 122.561 121.223 -0.010 0.000 2.189 221 L HA -0.090 4.270 4.340 0.034 0.000 0.214 221 L C 2.005 178.858 176.870 -0.029 0.000 1.097 221 L CA 1.195 56.024 54.840 -0.018 0.000 0.764 221 L CB -0.187 41.867 42.059 -0.008 0.000 0.900 221 L HN 0.480 nan 8.230 nan 0.000 0.436 222 E N -0.874 119.308 120.200 -0.031 0.000 2.335 222 E HA 0.038 4.408 4.350 0.034 0.000 0.191 222 E C -0.371 176.185 176.600 -0.073 0.000 1.077 222 E CA -0.342 56.033 56.400 -0.042 0.000 1.010 222 E CB 0.329 30.011 29.700 -0.030 0.000 1.141 222 E HN 0.339 nan 8.360 nan 0.000 0.452 223 c N 0.904 119.450 118.600 -0.091 0.000 2.355 223 c HA 0.315 4.905 4.570 0.034 0.000 0.332 223 c C -0.186 173.812 174.090 -0.153 0.000 1.255 223 c CA -0.522 55.716 56.329 -0.152 0.000 1.792 223 c CB 0.245 42.660 42.510 -0.159 0.000 2.300 223 c HN 0.278 nan 8.230 nan 0.000 0.515 224 E N 3.927 124.001 120.200 -0.210 0.000 2.133 224 E HA 0.289 4.659 4.350 0.034 0.000 0.274 224 E C -0.740 175.774 176.600 -0.143 0.000 0.930 224 E CA -0.380 55.930 56.400 -0.150 0.000 0.770 224 E CB 1.067 30.694 29.700 -0.122 0.000 1.104 224 E HN 0.649 nan 8.360 nan 0.000 0.403 225 D N 2.303 122.688 120.400 -0.024 0.000 2.348 225 D HA 0.119 4.779 4.640 0.034 0.000 0.249 225 D C -0.211 176.171 176.300 0.138 0.000 1.110 225 D CA -0.133 53.930 54.000 0.104 0.000 0.967 225 D CB 1.135 41.974 40.800 0.065 0.000 1.139 225 D HN 0.331 nan 8.370 nan 0.000 0.466 226 Q N 0.646 120.563 119.800 0.196 0.000 2.214 226 Q HA 0.417 4.777 4.340 0.034 0.000 0.251 226 Q C -2.022 174.005 176.000 0.045 0.000 0.936 226 Q CA -1.513 54.356 55.803 0.111 0.000 0.894 226 Q CB 1.083 29.871 28.738 0.083 0.000 1.252 226 Q HN 0.150 nan 8.270 nan 0.000 0.448 227 P HA -0.000 nan 4.420 nan 0.000 0.271 227 P C -0.695 176.599 177.300 -0.010 0.000 1.244 227 P CA -0.164 62.941 63.100 0.007 0.000 0.793 227 P CB 0.485 32.190 31.700 0.007 0.000 0.984 228 L N 1.627 122.840 121.223 -0.018 0.000 2.473 228 L HA 0.198 4.558 4.340 0.034 0.000 0.268 228 L C -1.735 175.112 176.870 -0.039 0.000 1.215 228 L CA -1.546 53.273 54.840 -0.035 0.000 0.823 228 L CB -0.537 41.503 42.059 -0.031 0.000 1.099 228 L HN 0.331 nan 8.230 nan 0.000 0.483 229 P HA 0.227 nan 4.420 nan 0.000 0.275 229 P C -2.498 174.776 177.300 -0.044 0.000 1.266 229 P CA -1.020 62.044 63.100 -0.060 0.000 0.793 229 P CB -0.215 31.426 31.700 -0.099 0.000 1.074 230 P HA 0.057 nan 4.420 nan 0.000 0.270 230 P C -0.191 177.084 177.300 -0.041 0.000 1.223 230 P CA -0.062 63.021 63.100 -0.029 0.000 0.785 230 P CB 0.160 31.849 31.700 -0.018 0.000 0.923 231 S N 0.304 115.983 115.700 -0.035 0.000 2.614 231 S HA 0.589 5.080 4.470 0.034 0.000 0.265 231 S C 0.478 175.049 174.600 -0.048 0.000 1.303 231 S CA 0.158 58.334 58.200 -0.040 0.000 1.000 231 S CB -0.055 63.127 63.200 -0.030 0.000 0.935 231 S HN 0.986 nan 8.310 nan 0.000 0.551 232 G N 1.624 110.391 108.800 -0.055 0.000 2.758 232 G HA2 -0.141 3.839 3.960 0.034 0.000 0.686 232 G HA3 -0.141 3.839 3.960 0.034 0.000 0.686 232 G C -0.155 174.688 174.900 -0.095 0.000 1.389 232 G CA 0.051 45.112 45.100 -0.065 0.000 0.845 232 G HN 1.155 nan 8.290 nan 0.000 0.572 233 D N -0.522 119.809 120.400 -0.114 0.000 2.351 233 D HA 0.279 4.939 4.640 0.034 0.000 0.216 233 D C 2.083 178.292 176.300 -0.153 0.000 0.968 233 D CA 1.567 55.466 54.000 -0.168 0.000 0.899 233 D CB -0.551 40.136 40.800 -0.189 0.000 0.907 233 D HN 2.275 nan 8.370 nan 0.000 0.514 234 G N -0.628 108.108 108.800 -0.106 0.000 2.166 234 G HA2 -0.399 3.581 3.960 0.034 0.000 0.260 234 G HA3 -0.399 3.581 3.960 0.034 0.000 0.260 234 G C 1.103 175.952 174.900 -0.084 0.000 0.986 234 G CA 0.476 45.524 45.100 -0.088 0.000 0.683 234 G HN 0.480 nan 8.290 nan 0.000 0.527 235 c N 0.462 119.010 118.600 -0.086 0.000 2.472 235 c HA 0.406 4.996 4.570 0.034 0.000 0.278 235 c C 2.658 176.730 174.090 -0.031 0.000 1.447 235 c CA 0.559 56.848 56.329 -0.066 0.000 1.773 235 c CB -1.191 41.279 42.510 -0.067 0.000 1.793 235 c HN 0.845 nan 8.230 nan 0.000 0.544 236 G N 0.559 109.342 108.800 -0.028 0.000 3.224 236 G HA2 0.346 4.326 3.960 0.034 0.000 0.161 236 G HA3 0.346 4.326 3.960 0.034 0.000 0.161 236 G C 1.676 176.574 174.900 -0.003 0.000 1.872 236 G CA 0.618 45.712 45.100 -0.010 0.000 1.012 236 G HN 0.389 nan 8.290 nan 0.000 0.504 237 A N -0.283 122.534 122.820 -0.005 0.000 1.892 237 A HA -0.144 4.196 4.320 0.034 0.000 0.218 237 A C 2.170 179.750 177.584 -0.007 0.000 1.188 237 A CA 2.469 54.503 52.037 -0.005 0.000 0.631 237 A CB -0.828 18.166 19.000 -0.009 0.000 0.822 237 A HN 0.684 nan 8.150 nan 0.000 0.447 238 E N -0.699 119.500 120.200 -0.001 0.000 2.021 238 E HA -0.249 4.121 4.350 0.034 0.000 0.200 238 E C 1.948 178.591 176.600 0.072 0.000 1.015 238 E CA 1.616 58.035 56.400 0.031 0.000 0.824 238 E CB -0.319 29.403 29.700 0.035 0.000 0.762 238 E HN 0.395 nan 8.360 nan 0.000 0.454 239 L N 1.463 122.689 121.223 0.004 0.000 2.051 239 L HA -0.269 4.091 4.340 0.034 0.000 0.214 239 L C 2.455 179.208 176.870 -0.195 0.000 1.076 239 L CA 2.170 56.952 54.840 -0.097 0.000 0.758 239 L CB -0.698 41.284 42.059 -0.128 0.000 0.890 239 L HN 0.286 nan 8.230 nan 0.000 0.433 240 Q N -1.208 118.547 119.800 -0.075 0.000 2.224 240 Q HA -0.157 4.203 4.340 0.034 0.000 0.203 240 Q C 2.189 178.169 176.000 -0.034 0.000 0.970 240 Q CA 1.352 57.149 55.803 -0.010 0.000 0.865 240 Q CB -0.059 28.724 28.738 0.074 0.000 0.922 240 Q HN 0.780 nan 8.270 nan 0.000 0.445 241 S N -1.424 114.234 115.700 -0.070 0.000 2.474 241 S HA -0.131 4.359 4.470 0.034 0.000 0.235 241 S C 1.059 175.501 174.600 -0.264 0.000 0.997 241 S CA 0.385 58.496 58.200 -0.149 0.000 0.949 241 S CB -0.422 62.658 63.200 -0.200 0.000 0.766 241 S HN 0.523 nan 8.310 nan 0.000 0.517 242 W N 0.380 121.490 121.300 -0.318 0.000 2.770 242 W HA 0.375 5.064 4.660 0.048 0.000 0.256 242 W C 0.634 177.003 176.519 -0.250 0.000 1.291 242 W CA -0.460 56.658 57.345 -0.377 0.000 1.396 242 W CB -0.167 28.959 29.460 -0.557 0.000 1.114 242 W HN 0.251 nan 8.180 nan 0.000 0.637 243 F N 0.090 120.117 119.950 0.129 0.000 2.660 243 F HA 0.227 4.774 4.527 0.033 0.000 0.302 243 F C 0.770 176.591 175.800 0.035 0.000 1.103 243 F CA 0.080 58.128 58.000 0.079 0.000 1.340 243 F CB -0.537 38.501 39.000 0.063 0.000 1.048 243 F HN -0.251 nan 8.300 nan 0.000 0.551 260 P HA 0.221 nan 4.420 nan 0.000 0.267 260 P C -0.563 176.732 177.300 -0.008 0.000 1.200 260 P CA -0.441 62.660 63.100 0.001 0.000 0.772 260 P CB 0.411 32.112 31.700 0.002 0.000 0.855 261 L N 4.925 126.149 121.223 0.002 0.000 2.452 261 L HA 0.293 4.653 4.340 0.034 0.000 0.267 261 L C -2.030 174.836 176.870 -0.008 0.000 1.188 261 L CA -1.578 53.258 54.840 -0.007 0.000 0.821 261 L CB -0.445 41.637 42.059 0.037 0.000 1.102 261 L HN 0.373 nan 8.230 nan 0.000 0.470 262 P HA 0.118 nan 4.420 nan 0.000 0.268 262 P C -2.108 175.196 177.300 0.006 0.000 1.205 262 P CA -0.807 62.280 63.100 -0.021 0.000 0.771 262 P CB 0.246 31.920 31.700 -0.044 0.000 0.858 263 P HA -0.200 nan 4.420 nan 0.000 0.214 263 P C 1.514 178.828 177.300 0.024 0.000 1.163 263 P CA 1.748 64.856 63.100 0.013 0.000 0.889 263 P CB -0.106 31.597 31.700 0.004 0.000 0.790 264 S N -1.216 114.496 115.700 0.020 0.000 2.365 264 S HA -0.215 4.275 4.470 0.034 0.000 0.225 264 S C 2.007 176.646 174.600 0.066 0.000 1.039 264 S CA 1.621 59.839 58.200 0.030 0.000 1.033 264 S CB -1.332 61.879 63.200 0.019 0.000 0.887 264 S HN 0.243 nan 8.310 nan 0.000 0.447 265 C N 0.779 120.133 119.300 0.091 0.000 2.446 265 C HA -0.026 4.455 4.460 0.034 0.000 0.277 265 C C 2.784 177.929 174.990 0.258 0.000 1.275 265 C CA 0.720 59.869 59.018 0.218 0.000 1.727 265 C CB -1.308 26.517 27.740 0.142 0.000 2.010 265 C HN 0.564 nan 8.230 nan 0.000 0.486 266 Q N 1.838 121.729 119.800 0.151 0.000 2.084 266 Q HA -0.068 4.292 4.340 0.034 0.000 0.202 266 Q C 2.209 178.232 176.000 0.039 0.000 0.978 266 Q CA 2.252 58.121 55.803 0.110 0.000 0.844 266 Q CB -0.559 28.217 28.738 0.063 0.000 0.898 266 Q HN 0.601 nan 8.270 nan 0.000 0.426 267 A N 0.070 122.907 122.820 0.028 0.000 1.940 267 A HA -0.153 4.187 4.320 0.034 0.000 0.219 267 A C 2.109 179.671 177.584 -0.037 0.000 1.176 267 A CA 1.468 53.500 52.037 -0.008 0.000 0.631 267 A CB -0.755 18.247 19.000 0.003 0.000 0.814 267 A HN 0.462 nan 8.150 nan 0.000 0.446 268 L N -0.872 120.344 121.223 -0.012 0.000 2.056 268 L HA -0.168 4.192 4.340 0.034 0.000 0.207 268 L C 2.568 179.330 176.870 -0.180 0.000 1.078 268 L CA 1.002 55.804 54.840 -0.063 0.000 0.749 268 L CB -0.486 41.571 42.059 -0.003 0.000 0.901 268 L HN 0.381 nan 8.230 nan 0.000 0.433 269 L N -0.611 120.495 121.223 -0.195 0.000 2.027 269 L HA -0.215 4.146 4.340 0.034 0.000 0.206 269 L C 2.226 178.882 176.870 -0.356 0.000 1.074 269 L CA 1.081 55.741 54.840 -0.300 0.000 0.745 269 L CB -0.618 41.323 42.059 -0.197 0.000 0.898 269 L HN 0.263 nan 8.230 nan 0.000 0.433 270 D N 0.230 120.481 120.400 -0.248 0.000 2.221 270 D HA -0.172 4.488 4.640 0.034 0.000 0.204 270 D C 1.526 177.600 176.300 -0.377 0.000 0.982 270 D CA 1.184 55.021 54.000 -0.272 0.000 0.857 270 D CB -0.016 40.710 40.800 -0.124 0.000 0.934 270 D HN 0.500 nan 8.370 nan 0.000 0.475 271 E N -0.207 119.822 120.200 -0.285 0.000 2.465 271 E HA 0.025 4.395 4.350 0.034 0.000 0.195 271 E C -0.293 176.244 176.600 -0.104 0.000 1.028 271 E CA -0.200 56.109 56.400 -0.153 0.000 0.899 271 E CB 0.156 29.821 29.700 -0.058 0.000 1.032 271 E HN 0.358 nan 8.360 nan 0.000 0.468 272 H N -0.715 118.303 119.070 -0.087 0.000 2.791 272 H HA -0.119 4.458 4.556 0.034 0.000 0.302 272 H C 0.971 176.233 175.328 -0.110 0.000 1.198 272 H CA 0.593 56.577 56.048 -0.107 0.000 1.145 272 H CB -2.065 27.650 29.762 -0.080 0.000 1.385 272 H HN 0.115 nan 8.280 nan 0.000 0.409 273 V N -0.192 119.673 119.914 -0.083 0.000 3.306 273 V HA -0.023 4.117 4.120 0.034 0.000 0.264 273 V C 1.820 177.845 176.094 -0.115 0.000 1.149 273 V CA 1.166 63.421 62.300 -0.074 0.000 1.143 273 V CB 0.026 31.808 31.823 -0.069 0.000 0.767 273 V HN 0.244 nan 8.190 nan 0.000 0.476 274 I N 0.000 120.452 120.570 -0.197 0.000 2.984 274 I HA 0.000 4.190 4.170 0.034 0.000 0.288 274 I CA 0.000 61.142 61.300 -0.263 0.000 1.566 274 I CB 0.000 37.663 38.000 -0.561 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494