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 3m4w_1_A DATA FIRST_RESID 25 DATA SEQUENCE PASGALLQQM NLASQSLNYE LSFISINKQG VESLRYRHAR LDNRPLAQLL DATA SEQUENCE QMDGPRREVV QRGNEISYFE PGLEPFTLNG DYIVDSLPSL IYTDFKRLSP DATA SEQUENCE YYDFISVGRT RIADRLCEVI RVVARDGTRY SYIVWMDTES KLPMRVDLLD DATA SEQUENCE RDGETLEQFR VIAFNVNQDI SSSMQTLAKA NLPPLLSVPV GEKAKFSWTP DATA SEQUENCE TWLPQGFSEV SSSRRXXXXX XXMPIESRLY SDGLFSFSVN VNRATPSSTD DATA SEQUENCE QMLRTGRRTV STSVRDNAEI TIVGELPPQT AKRIAENIKF G 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.303 177.300 0.005 0.000 1.155 25 P CA 0.000 63.112 63.100 0.020 0.000 0.800 25 P CB 0.000 31.709 31.700 0.014 0.000 0.726 26 A N -0.477 122.333 122.820 -0.018 0.000 1.970 26 A HA 0.059 4.383 4.320 0.006 0.000 0.216 26 A C 1.944 179.483 177.584 -0.074 0.000 1.170 26 A CA 2.241 54.253 52.037 -0.042 0.000 0.645 26 A CB -1.178 17.795 19.000 -0.046 0.000 0.816 26 A HN 0.373 nan 8.150 nan 0.000 0.447 27 S N 0.176 115.835 115.700 -0.069 0.000 2.377 27 S HA -0.201 4.273 4.470 0.006 0.000 0.224 27 S C 2.150 176.607 174.600 -0.239 0.000 1.042 27 S CA 1.610 59.731 58.200 -0.132 0.000 1.086 27 S CB -1.072 62.099 63.200 -0.047 0.000 0.995 27 S HN 0.791 nan 8.310 nan 0.000 0.428 28 G N 1.197 109.946 108.800 -0.086 0.000 2.503 28 G HA2 -0.179 3.784 3.960 0.006 0.000 0.221 28 G HA3 -0.179 3.784 3.960 0.006 0.000 0.221 28 G C 1.495 176.245 174.900 -0.251 0.000 1.131 28 G CA 1.291 46.295 45.100 -0.159 0.000 0.756 28 G HN 0.637 nan 8.290 nan 0.000 0.572 29 A N 0.282 123.015 122.820 -0.146 0.000 1.897 29 A HA 0.233 4.557 4.320 0.006 0.000 0.215 29 A C 2.434 179.904 177.584 -0.189 0.000 1.181 29 A CA 1.050 53.010 52.037 -0.128 0.000 0.620 29 A CB -0.345 18.611 19.000 -0.074 0.000 0.821 29 A HN 0.340 nan 8.150 nan 0.000 0.443 30 L N -0.427 120.663 121.223 -0.222 0.000 2.043 30 L HA -0.226 4.117 4.340 0.006 0.000 0.212 30 L C 2.534 179.199 176.870 -0.342 0.000 1.075 30 L CA 1.255 55.951 54.840 -0.240 0.000 0.752 30 L CB -0.545 41.376 42.059 -0.230 0.000 0.891 30 L HN 0.391 nan 8.230 nan 0.000 0.432 31 L N -1.037 119.845 121.223 -0.567 0.000 2.083 31 L HA -0.238 4.105 4.340 0.006 0.000 0.209 31 L C 2.619 179.236 176.870 -0.421 0.000 1.083 31 L CA 1.190 55.496 54.840 -0.890 0.000 0.752 31 L CB -0.431 40.378 42.059 -2.085 0.000 0.899 31 L HN 0.330 nan 8.230 nan 0.000 0.433 32 Q N -0.586 119.073 119.800 -0.236 0.000 2.079 32 Q HA -0.222 4.121 4.340 0.006 0.000 0.200 32 Q C 2.304 178.263 176.000 -0.067 0.000 0.974 32 Q CA 1.332 57.118 55.803 -0.028 0.000 0.840 32 Q CB -0.033 28.687 28.738 -0.030 0.000 0.898 32 Q HN 0.523 nan 8.270 nan 0.000 0.430 33 Q N 0.162 119.892 119.800 -0.116 0.000 2.050 33 Q HA -0.189 4.154 4.340 0.006 0.000 0.202 33 Q C 2.122 178.051 176.000 -0.119 0.000 0.980 33 Q CA 1.477 57.218 55.803 -0.102 0.000 0.840 33 Q CB -0.193 28.481 28.738 -0.107 0.000 0.898 33 Q HN 0.438 nan 8.270 nan 0.000 0.424 34 M N 1.015 120.518 119.600 -0.161 0.000 2.106 34 M HA -0.238 4.245 4.480 0.006 0.000 0.259 34 M C 1.954 178.151 176.300 -0.171 0.000 1.068 34 M CA 1.630 56.820 55.300 -0.182 0.000 1.100 34 M CB -0.256 32.208 32.600 -0.226 0.000 1.351 34 M HN 0.186 nan 8.290 nan 0.000 0.404 35 N N 0.691 119.324 118.700 -0.111 0.000 2.142 35 N HA -0.177 4.566 4.740 0.006 0.000 0.186 35 N C 1.773 177.213 175.510 -0.117 0.000 1.023 35 N CA 1.505 54.481 53.050 -0.124 0.000 0.852 35 N CB -0.353 38.098 38.487 -0.059 0.000 0.998 35 N HN 0.400 nan 8.380 nan 0.000 0.424 36 L N 1.675 122.851 121.223 -0.079 0.000 2.046 36 L HA 0.025 4.369 4.340 0.006 0.000 0.208 36 L C 2.483 179.321 176.870 -0.053 0.000 1.077 36 L CA 1.922 56.731 54.840 -0.052 0.000 0.747 36 L CB -1.451 40.586 42.059 -0.037 0.000 0.896 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 A N -1.428 121.342 122.820 -0.083 0.000 1.908 37 A HA -0.208 4.116 4.320 0.006 0.000 0.218 37 A C 2.383 179.903 177.584 -0.106 0.000 1.181 37 A CA 2.023 54.008 52.037 -0.086 0.000 0.627 37 A CB -0.968 17.953 19.000 -0.131 0.000 0.818 37 A HN 0.538 nan 8.150 nan 0.000 0.445 38 S N -0.430 115.167 115.700 -0.173 0.000 2.419 38 S HA -0.145 4.329 4.470 0.006 0.000 0.233 38 S C 1.870 176.351 174.600 -0.200 0.000 1.016 38 S CA 1.412 59.504 58.200 -0.180 0.000 0.974 38 S CB -0.180 62.854 63.200 -0.276 0.000 0.786 38 S HN 0.708 nan 8.310 nan 0.000 0.492 39 Q N -0.346 119.384 119.800 -0.117 0.000 2.352 39 Q HA 0.245 4.589 4.340 0.006 0.000 0.212 39 Q C 1.527 177.611 176.000 0.139 0.000 0.888 39 Q CA 0.336 56.117 55.803 -0.036 0.000 0.934 39 Q CB 0.377 29.147 28.738 0.053 0.000 1.093 39 Q HN 0.407 nan 8.270 nan 0.000 0.523 40 S N 0.297 116.067 115.700 0.117 0.000 2.506 40 S HA 0.166 4.640 4.470 0.006 0.000 0.230 40 S C 0.963 175.701 174.600 0.229 0.000 1.066 40 S CA -0.101 58.198 58.200 0.165 0.000 0.940 40 S CB 0.341 63.592 63.200 0.084 0.000 0.818 40 S HN 0.145 nan 8.310 nan 0.000 0.518 41 L N 2.419 123.792 121.223 0.250 0.000 2.464 41 L HA 0.257 4.601 4.340 0.006 0.000 0.264 41 L C -0.049 177.102 176.870 0.468 0.000 1.199 41 L CA -0.133 54.895 54.840 0.314 0.000 0.818 41 L CB 0.121 42.342 42.059 0.270 0.000 1.102 41 L HN 0.213 nan 8.230 nan 0.000 0.473 42 N N 0.740 119.626 118.700 0.309 0.000 2.426 42 N HA 0.530 5.273 4.740 0.006 0.000 0.275 42 N C -1.396 174.271 175.510 0.261 0.000 1.019 42 N CA -0.432 52.719 53.050 0.168 0.000 0.941 42 N CB 1.115 39.641 38.487 0.065 0.000 1.123 42 N HN 0.432 nan 8.380 nan 0.000 0.486 43 Y N -0.806 119.567 120.300 0.122 0.000 2.779 43 Y HA 0.451 5.004 4.550 0.006 0.000 0.340 43 Y C -1.654 174.314 175.900 0.113 0.000 1.252 43 Y CA -1.283 56.893 58.100 0.128 0.000 1.072 43 Y CB 1.234 39.804 38.460 0.184 0.000 1.343 43 Y HN 0.350 nan 8.280 nan 0.000 0.450 44 E N 1.931 122.331 120.200 0.332 0.000 2.260 44 E HA 0.593 4.947 4.350 0.006 0.000 0.266 44 E C -2.239 174.631 176.600 0.448 0.000 0.887 44 E CA -0.750 55.802 56.400 0.253 0.000 0.777 44 E CB 1.638 31.416 29.700 0.130 0.000 1.205 44 E HN 0.782 nan 8.360 nan 0.000 0.414 45 L N 2.987 124.518 121.223 0.514 0.000 2.313 45 L HA 0.484 4.827 4.340 0.006 0.000 0.283 45 L C -0.433 176.739 176.870 0.503 0.000 1.013 45 L CA -0.903 54.267 54.840 0.550 0.000 0.816 45 L CB 2.056 44.480 42.059 0.609 0.000 1.236 45 L HN 0.434 nan 8.230 nan 0.000 0.419 46 S N 3.759 119.671 115.700 0.354 0.000 2.461 46 S HA 0.675 5.149 4.470 0.006 0.000 0.322 46 S C -0.619 174.088 174.600 0.178 0.000 1.063 46 S CA -0.554 57.756 58.200 0.183 0.000 1.120 46 S CB 0.330 63.596 63.200 0.110 0.000 0.968 46 S HN 0.446 nan 8.310 nan 0.000 0.467 47 F N 1.833 121.781 119.950 -0.003 0.000 2.664 47 F HA 0.850 5.382 4.527 0.007 0.000 0.329 47 F C -0.828 174.906 175.800 -0.109 0.000 1.090 47 F CA -1.692 56.218 58.000 -0.149 0.000 0.978 47 F CB 0.893 39.675 39.000 -0.364 0.000 1.378 47 F HN 0.398 nan 8.300 nan 0.000 0.495 48 I N -0.281 120.327 120.570 0.063 0.000 2.740 48 I HA 0.763 4.937 4.170 0.006 0.000 0.303 48 I C -1.006 175.223 176.117 0.186 0.000 1.044 48 I CA -0.856 60.461 61.300 0.028 0.000 1.064 48 I CB 2.059 40.048 38.000 -0.018 0.000 1.249 48 I HN 0.662 nan 8.210 nan 0.000 0.433 49 S N 5.481 121.284 115.700 0.172 0.000 2.596 49 S HA 0.653 5.127 4.470 0.006 0.000 0.318 49 S C -0.804 173.873 174.600 0.127 0.000 1.097 49 S CA -0.604 57.732 58.200 0.227 0.000 1.080 49 S CB 0.518 63.896 63.200 0.298 0.000 0.991 49 S HN 0.544 nan 8.310 nan 0.000 0.471 50 I N 5.559 126.193 120.570 0.107 0.000 2.378 50 I HA 0.475 4.648 4.170 0.006 0.000 0.291 50 I C -0.179 175.980 176.117 0.071 0.000 0.992 50 I CA -0.611 60.731 61.300 0.069 0.000 1.154 50 I CB 1.452 39.476 38.000 0.040 0.000 1.315 50 I HN 0.771 nan 8.210 nan 0.000 0.448 51 N N 4.657 123.392 118.700 0.059 0.000 3.522 51 N HA 0.330 5.074 4.740 0.006 0.000 0.328 51 N C -0.040 175.493 175.510 0.038 0.000 1.623 51 N CA -0.832 52.248 53.050 0.050 0.000 0.812 51 N CB 0.529 39.053 38.487 0.061 0.000 2.008 51 N HN 0.021 nan 8.380 nan 0.000 0.601 52 K N -0.475 119.944 120.400 0.033 0.000 2.365 52 K HA 0.043 4.366 4.320 0.006 0.000 0.199 52 K C 0.918 177.536 176.600 0.030 0.000 1.045 52 K CA 1.003 57.307 56.287 0.027 0.000 0.962 52 K CB -0.255 32.259 32.500 0.023 0.000 0.759 52 K HN 0.537 nan 8.250 nan 0.000 0.469 53 Q N -0.533 119.290 119.800 0.038 0.000 2.389 53 Q HA 0.127 4.470 4.340 0.006 0.000 0.204 53 Q C 0.802 176.823 176.000 0.035 0.000 0.944 53 Q CA 0.625 56.451 55.803 0.038 0.000 0.908 53 Q CB 0.717 29.483 28.738 0.046 0.000 1.002 53 Q HN 0.372 nan 8.270 nan 0.000 0.493 54 G N -1.495 107.326 108.800 0.035 0.000 2.320 54 G HA2 0.086 4.050 3.960 0.006 0.000 0.274 54 G HA3 0.086 4.050 3.960 0.006 0.000 0.274 54 G C -1.731 173.189 174.900 0.033 0.000 1.324 54 G CA -0.710 44.408 45.100 0.030 0.000 0.957 54 G HN -0.125 nan 8.290 nan 0.000 0.481 55 V N 1.181 121.110 119.914 0.025 0.000 2.350 55 V HA 0.602 4.726 4.120 0.006 0.000 0.285 55 V C 0.047 176.151 176.094 0.017 0.000 1.014 55 V CA -0.366 61.947 62.300 0.022 0.000 0.831 55 V CB 1.202 33.030 31.823 0.009 0.000 1.000 55 V HN 0.801 nan 8.190 nan 0.000 0.433 56 E N 3.061 123.277 120.200 0.026 0.000 2.175 56 E HA 0.454 4.807 4.350 0.006 0.000 0.278 56 E C -0.416 176.159 176.600 -0.041 0.000 0.969 56 E CA -0.314 56.091 56.400 0.009 0.000 0.796 56 E CB 1.458 31.182 29.700 0.040 0.000 1.104 56 E HN 0.622 nan 8.360 nan 0.000 0.395 57 S N 4.952 120.609 115.700 -0.072 0.000 2.452 57 S HA 0.461 4.935 4.470 0.006 0.000 0.284 57 S C -0.667 173.802 174.600 -0.218 0.000 1.171 57 S CA -0.459 57.660 58.200 -0.136 0.000 1.064 57 S CB -0.011 63.137 63.200 -0.085 0.000 0.967 57 S HN 0.481 nan 8.310 nan 0.000 0.484 58 L N 3.872 124.820 121.223 -0.459 0.000 2.341 58 L HA 0.712 5.055 4.340 0.006 0.000 0.254 58 L C -0.172 176.316 176.870 -0.636 0.000 1.040 58 L CA -1.014 53.474 54.840 -0.586 0.000 0.837 58 L CB 2.203 43.773 42.059 -0.814 0.000 1.425 58 L HN 0.543 nan 8.230 nan 0.000 0.414 59 R N 0.620 120.954 120.500 -0.277 0.000 2.564 59 R HA 0.439 4.783 4.340 0.006 0.000 0.284 59 R C -2.217 174.260 176.300 0.294 0.000 1.031 59 R CA -0.613 55.493 56.100 0.009 0.000 0.904 59 R CB 2.044 32.356 30.300 0.020 0.000 1.199 59 R HN 0.570 nan 8.270 nan 0.000 0.443 60 Y N 3.695 124.206 120.300 0.351 0.000 2.338 60 Y HA 0.482 5.035 4.550 0.006 0.000 0.333 60 Y C -1.127 174.897 175.900 0.206 0.000 0.968 60 Y CA -0.771 57.535 58.100 0.344 0.000 1.123 60 Y CB 1.327 40.101 38.460 0.524 0.000 1.165 60 Y HN 0.513 nan 8.280 nan 0.000 0.452 61 R N 4.704 124.946 120.500 -0.431 0.000 2.445 61 R HA 0.364 4.707 4.340 0.006 0.000 0.308 61 R C -1.398 174.432 176.300 -0.783 0.000 0.961 61 R CA -0.824 54.992 56.100 -0.474 0.000 0.862 61 R CB 1.271 31.421 30.300 -0.250 0.000 1.144 61 R HN 0.666 nan 8.270 nan 0.000 0.447 62 H N 1.367 119.887 119.070 -0.917 0.000 2.771 62 H HA 0.726 5.286 4.556 0.006 0.000 0.361 62 H C -1.842 173.192 175.328 -0.490 0.000 1.108 62 H CA -0.397 55.188 56.048 -0.771 0.000 1.201 62 H CB 2.017 31.253 29.762 -0.877 0.000 1.681 62 H HN 0.797 nan 8.280 nan 0.000 0.534 63 A N 4.463 126.730 122.820 -0.921 0.000 2.588 63 A HA 0.712 5.036 4.320 0.006 0.000 0.290 63 A C -1.254 176.048 177.584 -0.470 0.000 1.136 63 A CA -0.857 50.892 52.037 -0.480 0.000 0.681 63 A CB 1.792 20.635 19.000 -0.262 0.000 1.282 63 A HN 0.686 nan 8.150 nan 0.000 0.421 64 R N -0.616 119.773 120.500 -0.184 0.000 2.575 64 R HA 0.668 5.012 4.340 0.006 0.000 0.293 64 R C -2.086 174.175 176.300 -0.066 0.000 0.983 64 R CA -0.682 55.359 56.100 -0.098 0.000 0.887 64 R CB 2.109 32.409 30.300 0.000 0.000 1.184 64 R HN 0.587 nan 8.270 nan 0.000 0.445 65 L N 2.927 124.115 121.223 -0.057 0.000 2.516 65 L HA 0.338 4.681 4.340 0.006 0.000 0.267 65 L C -1.292 175.561 176.870 -0.027 0.000 0.957 65 L CA -0.079 54.736 54.840 -0.041 0.000 0.860 65 L CB 1.643 43.670 42.059 -0.053 0.000 1.265 65 L HN 0.660 nan 8.230 nan 0.000 0.403 66 D N 3.816 124.206 120.400 -0.016 0.000 2.716 66 D HA -0.231 4.413 4.640 0.006 0.000 0.239 66 D C 0.231 176.528 176.300 -0.005 0.000 1.125 66 D CA 1.448 55.442 54.000 -0.010 0.000 0.681 66 D CB -0.942 39.851 40.800 -0.012 0.000 1.070 66 D HN 0.963 nan 8.370 nan 0.000 0.432 67 N N -1.687 117.013 118.700 0.000 0.000 2.782 67 N HA -0.299 4.444 4.740 0.006 0.000 0.251 67 N C -0.024 175.492 175.510 0.010 0.000 1.101 67 N CA 1.588 54.642 53.050 0.008 0.000 0.764 67 N CB -0.723 37.769 38.487 0.008 0.000 1.122 67 N HN 0.810 nan 8.380 nan 0.000 0.561 68 R N -1.835 118.666 120.500 0.002 0.000 2.668 68 R HA 0.604 4.948 4.340 0.006 0.000 0.272 68 R C -3.373 172.917 176.300 -0.017 0.000 1.019 68 R CA -1.831 54.271 56.100 0.003 0.000 0.894 68 R CB 1.980 32.279 30.300 -0.002 0.000 1.228 68 R HN -0.209 nan 8.270 nan 0.000 0.460 69 P HA 0.186 nan 4.420 nan 0.000 0.274 69 P C -0.833 176.398 177.300 -0.114 0.000 1.231 69 P CA -0.337 62.730 63.100 -0.056 0.000 0.790 69 P CB 1.069 32.821 31.700 0.086 0.000 0.951 70 L N 1.531 122.602 121.223 -0.253 0.000 2.410 70 L HA 0.793 5.136 4.340 0.006 0.000 0.270 70 L C -0.140 176.555 176.870 -0.292 0.000 0.983 70 L CA -0.700 54.013 54.840 -0.213 0.000 0.822 70 L CB 2.122 44.059 42.059 -0.202 0.000 1.285 70 L HN 0.482 nan 8.230 nan 0.000 0.409 71 A N 3.140 125.859 122.820 -0.167 0.000 2.594 71 A HA 0.738 5.062 4.320 0.006 0.000 0.295 71 A C -1.687 175.836 177.584 -0.101 0.000 1.071 71 A CA -0.503 51.426 52.037 -0.179 0.000 0.685 71 A CB 2.461 21.486 19.000 0.042 0.000 1.285 71 A HN 0.636 nan 8.150 nan 0.000 0.405 72 Q N 0.974 120.692 119.800 -0.136 0.000 2.268 72 Q HA 0.559 4.902 4.340 0.006 0.000 0.266 72 Q C -2.428 173.644 176.000 0.120 0.000 1.006 72 Q CA -0.646 55.149 55.803 -0.013 0.000 0.824 72 Q CB 1.885 30.587 28.738 -0.061 0.000 1.306 72 Q HN 0.907 nan 8.270 nan 0.000 0.424 73 L N 4.792 126.146 121.223 0.219 0.000 2.287 73 L HA 0.581 4.925 4.340 0.006 0.000 0.287 73 L C -1.927 175.034 176.870 0.151 0.000 1.022 73 L CA -0.479 54.544 54.840 0.304 0.000 0.814 73 L CB 1.474 43.726 42.059 0.323 0.000 1.217 73 L HN 0.692 nan 8.230 nan 0.000 0.420 74 L N 4.291 125.582 121.223 0.112 0.000 2.362 74 L HA 0.487 4.831 4.340 0.006 0.000 0.275 74 L C -0.419 176.462 176.870 0.019 0.000 0.998 74 L CA -0.098 54.772 54.840 0.049 0.000 0.820 74 L CB 1.831 43.900 42.059 0.017 0.000 1.270 74 L HN 0.765 nan 8.230 nan 0.000 0.415 75 Q N 3.929 123.744 119.800 0.024 0.000 2.307 75 Q HA 0.161 4.505 4.340 0.006 0.000 0.259 75 Q C 0.361 176.354 176.000 -0.012 0.000 0.998 75 Q CA -0.437 55.370 55.803 0.006 0.000 0.923 75 Q CB 1.054 29.812 28.738 0.032 0.000 1.196 75 Q HN 0.718 nan 8.270 nan 0.000 0.416 76 M N 1.699 121.275 119.600 -0.040 0.000 2.349 76 M HA 0.043 4.526 4.480 0.006 0.000 0.266 76 M C -0.288 175.998 176.300 -0.022 0.000 1.076 76 M CA 1.048 56.326 55.300 -0.037 0.000 1.126 76 M CB -0.314 32.250 32.600 -0.061 0.000 1.392 76 M HN 0.508 nan 8.290 nan 0.000 0.440 77 D N -0.375 120.015 120.400 -0.017 0.000 2.340 77 D HA 0.571 5.215 4.640 0.006 0.000 0.240 77 D C 0.882 177.185 176.300 0.004 0.000 1.001 77 D CA 0.386 54.382 54.000 -0.007 0.000 0.888 77 D CB 1.599 42.395 40.800 -0.008 0.000 1.310 77 D HN 0.275 nan 8.370 nan 0.000 0.474 78 G N 1.710 110.514 108.800 0.007 0.000 2.528 78 G HA2 -0.211 3.752 3.960 0.006 0.000 0.262 78 G HA3 -0.211 3.752 3.960 0.006 0.000 0.262 78 G C -2.219 172.692 174.900 0.018 0.000 1.200 78 G CA -0.867 44.242 45.100 0.014 0.000 0.951 78 G HN 0.526 nan 8.290 nan 0.000 0.566 79 P HA 0.313 nan 4.420 nan 0.000 0.265 79 P C 0.273 177.594 177.300 0.036 0.000 1.193 79 P CA 0.109 63.230 63.100 0.035 0.000 0.765 79 P CB 0.376 32.102 31.700 0.044 0.000 0.823 80 R N 3.900 124.420 120.500 0.034 0.000 4.154 80 R HA 0.067 4.411 4.340 0.006 0.000 0.186 80 R C -0.012 176.321 176.300 0.056 0.000 1.750 80 R CA -0.152 55.966 56.100 0.031 0.000 1.431 80 R CB -0.458 29.850 30.300 0.013 0.000 1.383 80 R HN 0.404 nan 8.270 nan 0.000 0.788 81 R N 1.408 121.950 120.500 0.069 0.000 2.594 81 R HA 0.086 4.430 4.340 0.006 0.000 0.272 81 R C -0.262 176.097 176.300 0.099 0.000 1.074 81 R CA 0.328 56.489 56.100 0.102 0.000 1.105 81 R CB 0.861 31.223 30.300 0.103 0.000 1.008 81 R HN 0.518 nan 8.270 nan 0.000 0.472 82 E N 1.597 121.880 120.200 0.138 0.000 2.375 82 E HA 0.293 4.647 4.350 0.006 0.000 0.280 82 E C -1.846 174.843 176.600 0.147 0.000 0.972 82 E CA -0.694 55.777 56.400 0.119 0.000 0.782 82 E CB 1.980 31.715 29.700 0.059 0.000 1.229 82 E HN 0.245 nan 8.360 nan 0.000 0.439 83 V N 2.614 122.567 119.914 0.064 0.000 2.656 83 V HA 0.575 4.698 4.120 0.006 0.000 0.307 83 V C -0.564 175.517 176.094 -0.022 0.000 1.051 83 V CA -0.776 61.473 62.300 -0.084 0.000 0.893 83 V CB 1.722 33.410 31.823 -0.225 0.000 0.999 83 V HN 0.538 nan 8.190 nan 0.000 0.426 84 V N 3.730 123.620 119.914 -0.039 0.000 2.823 84 V HA 0.588 4.712 4.120 0.006 0.000 0.312 84 V C -0.559 175.504 176.094 -0.050 0.000 1.072 84 V CA -0.499 61.800 62.300 -0.002 0.000 0.937 84 V CB 1.995 33.865 31.823 0.077 0.000 1.013 84 V HN 0.984 nan 8.190 nan 0.000 0.430 85 Q N 4.096 123.880 119.800 -0.028 0.000 2.337 85 Q HA 0.676 5.019 4.340 0.006 0.000 0.270 85 Q C -0.966 175.019 176.000 -0.026 0.000 1.043 85 Q CA -0.831 54.956 55.803 -0.026 0.000 0.794 85 Q CB 1.988 30.735 28.738 0.014 0.000 1.281 85 Q HN 0.724 nan 8.270 nan 0.000 0.446 86 R N 3.289 123.777 120.500 -0.020 0.000 2.507 86 R HA 0.498 4.842 4.340 0.006 0.000 0.298 86 R C 0.131 176.425 176.300 -0.010 0.000 1.087 86 R CA 0.597 56.684 56.100 -0.021 0.000 0.917 86 R CB 0.853 31.144 30.300 -0.014 0.000 1.173 86 R HN 0.972 nan 8.270 nan 0.000 0.472 87 G N 3.761 112.557 108.800 -0.006 0.000 2.583 87 G HA2 -0.435 3.528 3.960 0.006 0.000 0.292 87 G HA3 -0.435 3.528 3.960 0.006 0.000 0.292 87 G C 0.166 175.072 174.900 0.011 0.000 1.203 87 G CA 0.477 45.581 45.100 0.006 0.000 0.987 87 G HN 0.778 nan 8.290 nan 0.000 0.554 88 N N 2.022 120.726 118.700 0.007 0.000 2.295 88 N HA 0.146 4.890 4.740 0.006 0.000 0.221 88 N C 0.023 175.529 175.510 -0.007 0.000 1.129 88 N CA 0.806 53.856 53.050 0.002 0.000 0.836 88 N CB 0.205 38.694 38.487 0.004 0.000 1.040 88 N HN 0.794 nan 8.380 nan 0.000 0.494 89 E N 0.879 121.075 120.200 -0.008 0.000 2.129 89 E HA 0.298 4.651 4.350 0.006 0.000 0.268 89 E C -0.555 176.026 176.600 -0.033 0.000 0.900 89 E CA -0.721 55.674 56.400 -0.009 0.000 0.755 89 E CB 1.680 31.380 29.700 0.001 0.000 1.117 89 E HN 0.108 nan 8.360 nan 0.000 0.410 90 I N 2.682 123.226 120.570 -0.044 0.000 2.328 90 I HA 0.193 4.366 4.170 0.006 0.000 0.287 90 I C -0.044 175.959 176.117 -0.190 0.000 1.012 90 I CA -0.565 60.653 61.300 -0.137 0.000 1.195 90 I CB 0.756 38.675 38.000 -0.135 0.000 1.350 90 I HN 0.290 nan 8.210 nan 0.000 0.464 91 S N 6.657 122.199 115.700 -0.264 0.000 2.475 91 S HA 0.650 5.124 4.470 0.006 0.000 0.298 91 S C -0.831 173.431 174.600 -0.564 0.000 1.119 91 S CA -0.497 57.506 58.200 -0.327 0.000 1.085 91 S CB 1.092 64.201 63.200 -0.151 0.000 1.028 91 S HN 0.296 nan 8.310 nan 0.000 0.489 92 Y N 1.475 121.303 120.300 -0.788 0.000 2.352 92 Y HA 0.607 5.160 4.550 0.005 0.000 0.339 92 Y C -0.589 174.869 175.900 -0.735 0.000 0.992 92 Y CA -1.071 56.640 58.100 -0.648 0.000 1.100 92 Y CB 0.806 38.767 38.460 -0.832 0.000 1.192 92 Y HN 0.536 nan 8.280 nan 0.000 0.458 93 F N 1.561 121.510 119.950 -0.002 0.000 2.529 93 F HA 0.531 5.061 4.527 0.005 0.000 0.320 93 F C -0.177 175.654 175.800 0.053 0.000 1.118 93 F CA -0.990 57.023 58.000 0.022 0.000 0.915 93 F CB 2.050 41.049 39.000 -0.002 0.000 1.161 93 F HN 0.377 nan 8.300 nan 0.000 0.445 94 E N 3.433 123.768 120.200 0.224 0.000 2.321 94 E HA 0.389 4.743 4.350 0.006 0.000 0.278 94 E C -2.877 173.804 176.600 0.136 0.000 0.902 94 E CA -2.491 54.006 56.400 0.161 0.000 0.758 94 E CB 2.607 32.390 29.700 0.137 0.000 1.213 94 E HN 0.212 nan 8.360 nan 0.000 0.426 95 P HA 0.101 nan 4.420 nan 0.000 0.263 95 P C 0.007 177.352 177.300 0.076 0.000 1.195 95 P CA 0.939 64.089 63.100 0.084 0.000 0.762 95 P CB 0.489 32.227 31.700 0.063 0.000 0.799 96 G N 2.248 111.092 108.800 0.072 0.000 2.212 96 G HA2 -0.187 3.776 3.960 0.006 0.000 0.255 96 G HA3 -0.187 3.776 3.960 0.006 0.000 0.255 96 G C -0.407 174.532 174.900 0.066 0.000 1.062 96 G CA -0.386 44.750 45.100 0.061 0.000 0.815 96 G HN 0.482 nan 8.290 nan 0.000 0.497 97 L N -1.340 119.932 121.223 0.082 0.000 2.556 97 L HA 0.432 4.775 4.340 0.006 0.000 0.257 97 L C -0.374 176.553 176.870 0.095 0.000 0.955 97 L CA -1.192 53.699 54.840 0.085 0.000 0.850 97 L CB 1.779 43.900 42.059 0.102 0.000 1.398 97 L HN -0.028 nan 8.230 nan 0.000 0.412 98 E N 2.510 122.763 120.200 0.087 0.000 2.257 98 E HA 0.255 4.609 4.350 0.006 0.000 0.278 98 E C -2.232 174.434 176.600 0.111 0.000 1.049 98 E CA -1.387 55.065 56.400 0.086 0.000 0.876 98 E CB 1.050 30.788 29.700 0.063 0.000 1.035 98 E HN 0.238 nan 8.360 nan 0.000 0.419 99 P HA 0.090 nan 4.420 nan 0.000 0.271 99 P C -0.696 176.602 177.300 -0.002 0.000 1.233 99 P CA 0.140 63.135 63.100 -0.174 0.000 0.789 99 P CB 0.286 31.745 31.700 -0.402 0.000 0.951 100 F N -2.928 116.888 119.950 -0.223 0.000 2.678 100 F HA 0.639 5.169 4.527 0.005 0.000 0.308 100 F C -1.398 174.371 175.800 -0.052 0.000 1.118 100 F CA -0.711 57.220 58.000 -0.114 0.000 0.959 100 F CB 0.826 39.773 39.000 -0.089 0.000 1.305 100 F HN 0.049 nan 8.300 nan 0.000 0.443 101 T N 3.797 118.429 114.554 0.130 0.000 2.856 101 T HA 0.757 5.111 4.350 0.006 0.000 0.283 101 T C -0.585 174.235 174.700 0.199 0.000 1.008 101 T CA -0.579 61.565 62.100 0.074 0.000 0.997 101 T CB 1.626 70.508 68.868 0.023 0.000 0.992 101 T HN 0.634 nan 8.240 nan 0.000 0.454 102 L N 2.002 123.336 121.223 0.185 0.000 2.235 102 L HA 0.628 4.971 4.340 0.006 0.000 0.260 102 L C -0.213 176.707 176.870 0.082 0.000 1.025 102 L CA -1.334 53.605 54.840 0.164 0.000 0.836 102 L CB 1.635 43.825 42.059 0.218 0.000 1.395 102 L HN 0.463 nan 8.230 nan 0.000 0.443 103 N N 0.010 118.739 118.700 0.048 0.000 2.405 103 N HA 0.729 5.472 4.740 0.006 0.000 0.299 103 N C -0.527 174.972 175.510 -0.019 0.000 1.075 103 N CA -0.169 52.888 53.050 0.011 0.000 0.884 103 N CB 2.130 40.621 38.487 0.006 0.000 1.194 103 N HN 0.781 nan 8.380 nan 0.000 0.491 104 G N 0.041 108.811 108.800 -0.051 0.000 2.489 104 G HA2 0.115 4.078 3.960 0.006 0.000 0.291 104 G HA3 0.115 4.078 3.960 0.006 0.000 0.291 104 G C -0.801 174.029 174.900 -0.117 0.000 1.487 104 G CA -0.451 44.574 45.100 -0.126 0.000 0.795 104 G HN 0.317 nan 8.290 nan 0.000 0.513 105 D N -0.593 119.721 120.400 -0.144 0.000 2.339 105 D HA 0.240 4.884 4.640 0.006 0.000 0.217 105 D C 0.101 176.486 176.300 0.141 0.000 1.050 105 D CA 1.188 55.209 54.000 0.036 0.000 0.856 105 D CB 0.063 40.957 40.800 0.156 0.000 0.922 105 D HN 0.533 nan 8.370 nan 0.000 0.518 106 Y N -3.133 117.068 120.300 -0.165 0.000 2.889 106 Y HA 0.318 4.871 4.550 0.006 0.000 0.379 106 Y C -1.540 174.218 175.900 -0.237 0.000 1.179 106 Y CA -1.364 56.587 58.100 -0.248 0.000 1.178 106 Y CB 0.268 38.336 38.460 -0.653 0.000 1.460 106 Y HN -0.337 nan 8.280 nan 0.000 0.472 107 I N 3.348 123.888 120.570 -0.049 0.000 2.322 107 I HA 0.297 4.470 4.170 0.006 0.000 0.292 107 I C -0.213 175.894 176.117 -0.017 0.000 1.060 107 I CA -0.908 60.355 61.300 -0.062 0.000 1.309 107 I CB 0.767 38.810 38.000 0.071 0.000 1.415 107 I HN 0.401 nan 8.210 nan 0.000 0.492 108 V N 6.445 126.301 119.914 -0.097 0.000 2.655 108 V HA -0.029 4.094 4.120 0.006 0.000 0.300 108 V C 0.654 176.829 176.094 0.135 0.000 1.044 108 V CA 0.448 62.774 62.300 0.043 0.000 1.095 108 V CB 0.492 32.318 31.823 0.006 0.000 0.952 108 V HN 0.880 nan 8.190 nan 0.000 0.485 109 D N 1.858 122.367 120.400 0.180 0.000 3.077 109 D HA -0.182 4.462 4.640 0.006 0.000 0.212 109 D C 1.593 177.996 176.300 0.173 0.000 1.125 109 D CA 1.445 55.549 54.000 0.174 0.000 0.970 109 D CB -1.249 39.657 40.800 0.177 0.000 1.110 109 D HN 0.883 nan 8.370 nan 0.000 0.419 110 S N -1.256 114.528 115.700 0.140 0.000 2.439 110 S HA 0.228 4.702 4.470 0.006 0.000 0.224 110 S C 0.880 175.408 174.600 -0.119 0.000 1.029 110 S CA 0.127 58.373 58.200 0.076 0.000 0.946 110 S CB 0.806 63.987 63.200 -0.032 0.000 0.797 110 S HN 0.363 nan 8.310 nan 0.000 0.504 111 L N 0.552 121.674 121.223 -0.169 0.000 2.409 111 L HA 0.556 4.900 4.340 0.006 0.000 0.255 111 L C -2.947 173.715 176.870 -0.346 0.000 1.027 111 L CA -2.765 51.750 54.840 -0.542 0.000 0.834 111 L CB 2.242 43.817 42.059 -0.806 0.000 1.426 111 L HN -0.123 nan 8.230 nan 0.000 0.411 112 P HA 0.119 nan 4.420 nan 0.000 0.269 112 P C 0.154 177.309 177.300 -0.243 0.000 1.209 112 P CA 0.013 62.961 63.100 -0.254 0.000 0.776 112 P CB 0.760 32.289 31.700 -0.285 0.000 0.876 113 S N 1.354 117.017 115.700 -0.063 0.000 2.402 113 S HA -0.192 4.281 4.470 0.006 0.000 0.233 113 S C 1.710 176.120 174.600 -0.317 0.000 1.030 113 S CA 1.084 59.250 58.200 -0.057 0.000 1.003 113 S CB -0.858 62.356 63.200 0.023 0.000 0.813 113 S HN 0.456 nan 8.310 nan 0.000 0.477 114 L N 1.714 122.609 121.223 -0.547 0.000 2.089 114 L HA -0.119 4.225 4.340 0.006 0.000 0.213 114 L C 1.806 178.355 176.870 -0.535 0.000 1.079 114 L CA 1.699 56.115 54.840 -0.705 0.000 0.758 114 L CB -0.449 40.956 42.059 -1.089 0.000 0.891 114 L HN 0.292 nan 8.230 nan 0.000 0.433 115 I N -1.931 118.287 120.570 -0.587 0.000 2.546 115 I HA -0.259 3.915 4.170 0.006 0.000 0.255 115 I C 1.084 176.763 176.117 -0.729 0.000 1.163 115 I CA 1.008 61.923 61.300 -0.642 0.000 1.457 115 I CB -0.211 37.289 38.000 -0.832 0.000 1.092 115 I HN 0.208 nan 8.210 nan 0.000 0.434 116 Y N 0.331 120.325 120.300 -0.510 0.000 2.532 116 Y HA 0.166 4.720 4.550 0.006 0.000 0.283 116 Y C 0.887 176.453 175.900 -0.558 0.000 1.181 116 Y CA -0.437 57.295 58.100 -0.613 0.000 1.256 116 Y CB -0.007 37.847 38.460 -1.010 0.000 1.112 116 Y HN -0.069 nan 8.280 nan 0.000 0.521 117 T N 0.315 114.539 114.554 -0.551 0.000 2.889 117 T HA 0.042 4.396 4.350 0.006 0.000 0.291 117 T C -0.444 173.764 174.700 -0.819 0.000 0.995 117 T CA -0.580 61.075 62.100 -0.743 0.000 1.092 117 T CB 0.924 69.103 68.868 -1.148 0.000 0.954 117 T HN 0.081 nan 8.240 nan 0.000 0.506 118 D N 1.674 121.733 120.400 -0.568 0.000 2.468 118 D HA 0.205 4.849 4.640 0.006 0.000 0.218 118 D C 0.357 176.414 176.300 -0.405 0.000 1.155 118 D CA -0.715 53.063 54.000 -0.370 0.000 0.924 118 D CB -0.187 40.498 40.800 -0.191 0.000 1.029 118 D HN 0.350 nan 8.370 nan 0.000 0.515 119 F N 2.183 122.019 119.950 -0.190 0.000 2.307 119 F HA -0.072 4.458 4.527 0.006 0.000 0.301 119 F C 2.240 178.022 175.800 -0.030 0.000 1.076 119 F CA 0.787 58.684 58.000 -0.172 0.000 1.383 119 F CB -0.183 38.596 39.000 -0.368 0.000 1.055 119 F HN 0.338 nan 8.300 nan 0.000 0.526 120 K N 0.337 120.786 120.400 0.082 0.000 2.009 120 K HA -0.235 4.089 4.320 0.006 0.000 0.210 120 K C 2.238 178.851 176.600 0.021 0.000 1.049 120 K CA 1.826 58.152 56.287 0.065 0.000 0.929 120 K CB -0.299 32.218 32.500 0.029 0.000 0.714 120 K HN 0.201 nan 8.250 nan 0.000 0.440 121 R N 0.777 121.263 120.500 -0.023 0.000 2.193 121 R HA -0.121 4.222 4.340 0.006 0.000 0.229 121 R C 1.886 178.095 176.300 -0.151 0.000 1.110 121 R CA 1.106 57.192 56.100 -0.023 0.000 0.988 121 R CB -0.161 30.140 30.300 0.003 0.000 0.871 121 R HN 0.045 nan 8.270 nan 0.000 0.458 122 L N 1.101 122.188 121.223 -0.226 0.000 2.131 122 L HA -0.025 4.319 4.340 0.006 0.000 0.206 122 L C 2.465 179.076 176.870 -0.431 0.000 1.087 122 L CA 1.770 56.313 54.840 -0.495 0.000 0.767 122 L CB -0.313 41.587 42.059 -0.267 0.000 0.917 122 L HN 0.425 nan 8.230 nan 0.000 0.441 123 S N -0.257 115.385 115.700 -0.098 0.000 2.413 123 S HA -0.176 4.298 4.470 0.006 0.000 0.237 123 S C -0.338 174.129 174.600 -0.223 0.000 1.044 123 S CA 1.509 59.597 58.200 -0.186 0.000 1.024 123 S CB -1.992 61.220 63.200 0.020 0.000 0.829 123 S HN 0.299 nan 8.310 nan 0.000 0.475 124 P HA -0.026 nan 4.420 nan 0.000 0.218 124 P C 0.716 178.058 177.300 0.070 0.000 1.149 124 P CA 0.985 64.079 63.100 -0.010 0.000 0.817 124 P CB -0.231 31.553 31.700 0.140 0.000 0.785 125 Y N -5.742 114.590 120.300 0.053 0.000 2.719 125 Y HA 0.542 5.095 4.550 0.006 0.000 0.251 125 Y C -0.391 175.483 175.900 -0.043 0.000 1.159 125 Y CA -1.263 56.846 58.100 0.015 0.000 1.166 125 Y CB -0.363 38.110 38.460 0.021 0.000 1.219 125 Y HN -0.208 nan 8.280 nan 0.000 0.551 126 Y N 0.689 120.848 120.300 -0.235 0.000 2.562 126 Y HA 0.489 5.042 4.550 0.006 0.000 0.345 126 Y C -0.744 174.857 175.900 -0.499 0.000 1.045 126 Y CA -1.665 56.301 58.100 -0.223 0.000 1.028 126 Y CB 1.712 40.093 38.460 -0.131 0.000 1.297 126 Y HN 0.035 nan 8.280 nan 0.000 0.463 127 D N 1.707 122.002 120.400 -0.174 0.000 2.198 127 D HA 0.392 5.036 4.640 0.006 0.000 0.247 127 D C -1.303 174.918 176.300 -0.131 0.000 1.010 127 D CA -0.178 53.669 54.000 -0.255 0.000 0.880 127 D CB 1.495 42.252 40.800 -0.071 0.000 1.209 127 D HN 0.154 nan 8.370 nan 0.000 0.451 128 F N 1.836 121.800 119.950 0.025 0.000 2.366 128 F HA 0.386 4.917 4.527 0.006 0.000 0.366 128 F C 0.370 176.141 175.800 -0.048 0.000 1.096 128 F CA -1.141 56.839 58.000 -0.033 0.000 1.060 128 F CB 0.747 39.688 39.000 -0.098 0.000 1.282 128 F HN 0.139 nan 8.300 nan 0.000 0.450 129 I N 1.581 122.227 120.570 0.128 0.000 2.404 129 I HA 0.552 4.726 4.170 0.006 0.000 0.293 129 I C -0.326 175.783 176.117 -0.012 0.000 0.992 129 I CA -0.291 61.035 61.300 0.042 0.000 1.149 129 I CB 1.664 39.683 38.000 0.032 0.000 1.315 129 I HN 0.434 nan 8.210 nan 0.000 0.446 130 S N 4.428 120.110 115.700 -0.030 0.000 2.548 130 S HA 0.323 4.797 4.470 0.006 0.000 0.277 130 S C 0.472 175.030 174.600 -0.070 0.000 1.315 130 S CA -0.493 57.667 58.200 -0.066 0.000 1.050 130 S CB 1.340 64.506 63.200 -0.057 0.000 0.918 130 S HN 0.585 nan 8.310 nan 0.000 0.497 131 V N 4.125 123.975 119.914 -0.107 0.000 3.605 131 V HA 0.453 4.577 4.120 0.006 0.000 0.284 131 V C 1.138 177.183 176.094 -0.081 0.000 1.386 131 V CA 0.735 62.976 62.300 -0.098 0.000 1.053 131 V CB -0.574 31.158 31.823 -0.151 0.000 0.857 131 V HN 1.207 nan 8.190 nan 0.000 0.436 132 G N 0.925 109.673 108.800 -0.087 0.000 2.352 132 G HA2 -0.032 3.931 3.960 0.006 0.000 0.324 132 G HA3 -0.032 3.931 3.960 0.006 0.000 0.324 132 G C -0.803 174.060 174.900 -0.062 0.000 1.249 132 G CA -0.834 44.232 45.100 -0.058 0.000 1.053 132 G HN 0.216 nan 8.290 nan 0.000 0.492 133 R N -0.717 119.768 120.500 -0.024 0.000 2.740 133 R HA 0.833 5.176 4.340 0.006 0.000 0.282 133 R C -0.559 175.767 176.300 0.044 0.000 0.969 133 R CA -0.264 55.836 56.100 0.000 0.000 0.918 133 R CB 2.191 32.493 30.300 0.003 0.000 1.175 133 R HN 0.804 nan 8.270 nan 0.000 0.464 134 T N 0.156 114.766 114.554 0.093 0.000 2.786 134 T HA 0.259 4.612 4.350 0.006 0.000 0.316 134 T C -1.622 173.164 174.700 0.143 0.000 1.503 134 T CA -0.792 61.387 62.100 0.132 0.000 1.019 134 T CB 1.528 70.519 68.868 0.205 0.000 1.415 134 T HN 0.555 nan 8.240 nan 0.000 0.496 135 R N 2.595 123.157 120.500 0.103 0.000 2.254 135 R HA 0.652 4.996 4.340 0.006 0.000 0.318 135 R C -0.996 175.328 176.300 0.039 0.000 1.031 135 R CA -0.467 55.675 56.100 0.070 0.000 0.905 135 R CB 0.255 30.583 30.300 0.046 0.000 1.050 135 R HN 0.443 nan 8.270 nan 0.000 0.456 136 I N 3.501 124.085 120.570 0.023 0.000 2.607 136 I HA 0.231 4.404 4.170 0.006 0.000 0.290 136 I C 0.259 176.366 176.117 -0.017 0.000 1.129 136 I CA -0.476 60.791 61.300 -0.055 0.000 1.042 136 I CB 1.520 39.442 38.000 -0.131 0.000 1.242 136 I HN 0.919 nan 8.210 nan 0.000 0.421 137 A N 5.031 127.839 122.820 -0.019 0.000 2.832 137 A HA -0.238 4.086 4.320 0.006 0.000 0.280 137 A C 0.792 178.437 177.584 0.103 0.000 1.464 137 A CA 1.442 53.507 52.037 0.047 0.000 0.804 137 A CB -1.895 17.143 19.000 0.065 0.000 1.020 137 A HN 1.097 nan 8.150 nan 0.000 0.563 138 D N -2.766 117.671 120.400 0.061 0.000 2.870 138 D HA -0.178 4.466 4.640 0.006 0.000 0.228 138 D C 0.015 176.365 176.300 0.084 0.000 1.147 138 D CA 1.897 55.934 54.000 0.062 0.000 0.757 138 D CB -0.387 40.447 40.800 0.055 0.000 1.091 138 D HN 0.878 nan 8.370 nan 0.000 0.429 139 R N -0.168 120.385 120.500 0.088 0.000 2.725 139 R HA 0.591 4.935 4.340 0.006 0.000 0.277 139 R C -0.692 175.651 176.300 0.072 0.000 0.987 139 R CA -1.173 54.986 56.100 0.097 0.000 0.901 139 R CB 0.893 31.280 30.300 0.144 0.000 1.207 139 R HN 0.139 nan 8.270 nan 0.000 0.463 140 L N 1.748 123.008 121.223 0.062 0.000 2.281 140 L HA 0.343 4.686 4.340 0.006 0.000 0.285 140 L C -0.887 176.016 176.870 0.055 0.000 1.074 140 L CA 0.000 54.873 54.840 0.054 0.000 0.817 140 L CB 0.420 42.502 42.059 0.038 0.000 1.168 140 L HN 0.607 nan 8.230 nan 0.000 0.434 141 C N 3.560 122.907 119.300 0.078 0.000 2.493 141 C HA 0.541 5.004 4.460 0.006 0.000 0.326 141 C C -0.221 174.788 174.990 0.031 0.000 1.200 141 C CA -1.000 58.063 59.018 0.075 0.000 1.739 141 C CB 1.532 29.375 27.740 0.172 0.000 2.300 141 C HN 0.651 nan 8.230 nan 0.000 0.500 142 E N 1.507 121.691 120.200 -0.026 0.000 2.229 142 E HA 0.295 4.649 4.350 0.006 0.000 0.283 142 E C -0.808 175.697 176.600 -0.158 0.000 1.030 142 E CA -0.035 56.314 56.400 -0.085 0.000 0.836 142 E CB 1.337 30.973 29.700 -0.106 0.000 1.068 142 E HN 0.443 nan 8.360 nan 0.000 0.401 143 V N 5.762 125.537 119.914 -0.231 0.000 2.348 143 V HA 0.370 4.494 4.120 0.006 0.000 0.270 143 V C 0.366 176.244 176.094 -0.360 0.000 1.037 143 V CA -0.390 61.635 62.300 -0.458 0.000 0.872 143 V CB 0.194 31.696 31.823 -0.535 0.000 1.002 143 V HN 0.469 nan 8.190 nan 0.000 0.464 144 I N 4.934 125.286 120.570 -0.364 0.000 2.608 144 I HA 0.581 4.755 4.170 0.006 0.000 0.295 144 I C 0.033 176.033 176.117 -0.196 0.000 1.049 144 I CA -0.798 60.354 61.300 -0.247 0.000 1.063 144 I CB 2.348 40.198 38.000 -0.250 0.000 1.248 144 I HN 0.439 nan 8.210 nan 0.000 0.424 145 R N 3.773 124.223 120.500 -0.084 0.000 2.474 145 R HA 0.704 5.048 4.340 0.006 0.000 0.295 145 R C -1.226 175.166 176.300 0.154 0.000 0.980 145 R CA -0.792 55.323 56.100 0.024 0.000 0.934 145 R CB 2.264 32.585 30.300 0.036 0.000 1.101 145 R HN 0.327 nan 8.270 nan 0.000 0.469 146 V N 3.839 123.910 119.914 0.262 0.000 2.349 146 V HA 0.296 4.419 4.120 0.006 0.000 0.284 146 V C -0.838 175.575 176.094 0.531 0.000 1.014 146 V CA -0.634 61.934 62.300 0.445 0.000 0.826 146 V CB 1.598 33.659 31.823 0.398 0.000 1.009 146 V HN 0.484 nan 8.190 nan 0.000 0.431 147 V N 5.109 125.312 119.914 0.480 0.000 2.638 147 V HA 0.892 5.016 4.120 0.006 0.000 0.306 147 V C 0.510 176.688 176.094 0.141 0.000 1.052 147 V CA -0.317 62.192 62.300 0.349 0.000 0.885 147 V CB 1.871 33.808 31.823 0.190 0.000 0.999 147 V HN 1.055 nan 8.190 nan 0.000 0.424 148 A N 5.533 128.273 122.820 -0.135 0.000 2.555 148 A HA 0.237 4.561 4.320 0.006 0.000 0.233 148 A C 1.156 178.612 177.584 -0.214 0.000 1.060 148 A CA 0.840 52.531 52.037 -0.576 0.000 0.759 148 A CB 0.002 18.784 19.000 -0.362 0.000 0.995 148 A HN 1.077 nan 8.150 nan 0.000 0.506 149 R N 0.097 120.484 120.500 -0.189 0.000 2.093 149 R HA -0.089 4.255 4.340 0.006 0.000 0.224 149 R C 0.561 176.846 176.300 -0.025 0.000 1.101 149 R CA 1.440 57.499 56.100 -0.068 0.000 0.979 149 R CB -0.017 30.262 30.300 -0.036 0.000 0.877 149 R HN 0.921 nan 8.270 nan 0.000 0.441 150 D N -0.641 119.750 120.400 -0.014 0.000 2.413 150 D HA 0.058 4.702 4.640 0.006 0.000 0.237 150 D C 0.672 176.994 176.300 0.036 0.000 1.171 150 D CA 0.427 54.444 54.000 0.030 0.000 0.839 150 D CB -0.214 40.623 40.800 0.061 0.000 0.950 150 D HN 0.300 nan 8.370 nan 0.000 0.499 151 G N 0.990 109.795 108.800 0.008 0.000 2.439 151 G HA2 -0.367 3.597 3.960 0.006 0.000 0.305 151 G HA3 -0.367 3.597 3.960 0.006 0.000 0.305 151 G C 0.952 175.859 174.900 0.012 0.000 0.966 151 G CA 1.309 46.416 45.100 0.011 0.000 0.890 151 G HN 0.597 nan 8.290 nan 0.000 0.513 152 T N -4.053 110.513 114.554 0.020 0.000 3.040 152 T HA 0.462 4.815 4.350 0.006 0.000 0.250 152 T C 1.065 175.714 174.700 -0.085 0.000 1.058 152 T CA 0.299 62.408 62.100 0.016 0.000 0.988 152 T CB 0.754 69.689 68.868 0.111 0.000 0.993 152 T HN 0.540 nan 8.240 nan 0.000 0.519 153 R N -0.683 119.764 120.500 -0.088 0.000 2.950 153 R HA 0.620 4.963 4.340 0.006 0.000 0.253 153 R C -1.223 174.970 176.300 -0.179 0.000 1.168 153 R CA -0.988 54.969 56.100 -0.237 0.000 1.014 153 R CB 0.810 31.035 30.300 -0.124 0.000 1.228 153 R HN 0.075 nan 8.270 nan 0.000 0.487 154 Y N 0.279 120.400 120.300 -0.299 0.000 2.357 154 Y HA 0.178 4.732 4.550 0.007 0.000 0.340 154 Y C 1.018 176.973 175.900 0.092 0.000 1.260 154 Y CA -0.342 57.666 58.100 -0.153 0.000 1.425 154 Y CB 0.789 39.098 38.460 -0.252 0.000 1.326 154 Y HN 0.548 nan 8.280 nan 0.000 0.580 155 S N 0.513 116.384 115.700 0.285 0.000 2.689 155 S HA 0.744 5.218 4.470 0.006 0.000 0.306 155 S C -1.623 173.086 174.600 0.181 0.000 1.104 155 S CA -0.703 57.685 58.200 0.313 0.000 0.973 155 S CB 1.418 64.768 63.200 0.251 0.000 1.121 155 S HN 0.416 nan 8.310 nan 0.000 0.523 156 Y N -0.459 120.020 120.300 0.299 0.000 2.524 156 Y HA 0.681 5.235 4.550 0.006 0.000 0.344 156 Y C -0.285 175.684 175.900 0.116 0.000 1.012 156 Y CA -1.060 57.162 58.100 0.204 0.000 1.068 156 Y CB 1.864 40.422 38.460 0.163 0.000 1.249 156 Y HN 0.624 nan 8.280 nan 0.000 0.468 157 I N 3.004 123.747 120.570 0.288 0.000 2.466 157 I HA 0.491 4.665 4.170 0.006 0.000 0.289 157 I C -1.342 174.799 176.117 0.040 0.000 1.026 157 I CA -0.992 60.324 61.300 0.027 0.000 1.078 157 I CB 1.978 39.946 38.000 -0.052 0.000 1.249 157 I HN 0.265 nan 8.210 nan 0.000 0.429 158 V N 6.608 126.425 119.914 -0.161 0.000 2.656 158 V HA 0.533 4.657 4.120 0.006 0.000 0.307 158 V C -1.500 174.516 176.094 -0.130 0.000 1.051 158 V CA -0.256 62.033 62.300 -0.018 0.000 0.893 158 V CB 2.438 34.202 31.823 -0.098 0.000 0.999 158 V HN 0.659 nan 8.190 nan 0.000 0.426 159 W N 8.067 129.337 121.300 -0.049 0.000 2.417 159 W HA 0.586 5.251 4.660 0.007 0.000 0.315 159 W C -0.221 176.240 176.519 -0.096 0.000 1.045 159 W CA -0.646 56.663 57.345 -0.059 0.000 1.221 159 W CB 1.797 31.236 29.460 -0.036 0.000 1.309 159 W HN 0.646 nan 8.180 nan 0.000 0.453 160 M N 0.820 120.451 119.600 0.052 0.000 2.535 160 M HA 0.429 4.912 4.480 0.006 0.000 0.314 160 M C -0.671 175.608 176.300 -0.035 0.000 1.153 160 M CA -0.800 54.477 55.300 -0.039 0.000 0.924 160 M CB 2.090 34.618 32.600 -0.119 0.000 1.710 160 M HN 0.093 nan 8.290 nan 0.000 0.451 161 D N 2.217 122.577 120.400 -0.067 0.000 2.401 161 D HA 0.093 4.737 4.640 0.006 0.000 0.254 161 D C 1.221 177.507 176.300 -0.024 0.000 1.192 161 D CA 0.466 54.447 54.000 -0.031 0.000 0.885 161 D CB 1.389 42.168 40.800 -0.035 0.000 1.147 161 D HN 0.804 nan 8.370 nan 0.000 0.478 162 T N 0.891 115.442 114.554 -0.005 0.000 2.881 162 T HA -0.199 4.155 4.350 0.006 0.000 0.270 162 T C 1.458 176.154 174.700 -0.007 0.000 1.068 162 T CA 1.342 63.434 62.100 -0.014 0.000 1.131 162 T CB -0.058 68.808 68.868 -0.004 0.000 0.871 162 T HN 0.583 nan 8.240 nan 0.000 0.479 163 E N 1.465 121.674 120.200 0.015 0.000 2.035 163 E HA -0.073 4.281 4.350 0.006 0.000 0.191 163 E C 2.449 179.058 176.600 0.015 0.000 0.966 163 E CA 0.945 57.357 56.400 0.020 0.000 0.823 163 E CB -0.043 29.682 29.700 0.042 0.000 0.791 163 E HN 0.622 nan 8.360 nan 0.000 0.459 164 S N -0.288 115.433 115.700 0.036 0.000 2.461 164 S HA -0.018 4.455 4.470 0.006 0.000 0.228 164 S C 0.764 175.335 174.600 -0.048 0.000 1.005 164 S CA 0.740 58.952 58.200 0.018 0.000 0.942 164 S CB 0.078 63.329 63.200 0.085 0.000 0.776 164 S HN 0.249 nan 8.310 nan 0.000 0.514 165 K N -0.211 120.150 120.400 -0.065 0.000 3.512 165 K HA -0.107 4.217 4.320 0.006 0.000 0.309 165 K C -0.325 176.175 176.600 -0.167 0.000 1.350 165 K CA 0.608 56.829 56.287 -0.110 0.000 0.960 165 K CB -2.579 29.858 32.500 -0.106 0.000 1.290 165 K HN 0.517 nan 8.250 nan 0.000 0.454 166 L N 2.861 123.966 121.223 -0.197 0.000 2.395 166 L HA 0.232 4.576 4.340 0.006 0.000 0.269 166 L C -1.544 175.170 176.870 -0.260 0.000 1.133 166 L CA -1.807 52.855 54.840 -0.297 0.000 0.812 166 L CB 0.333 42.156 42.059 -0.394 0.000 1.125 166 L HN -0.157 nan 8.230 nan 0.000 0.452 167 P HA 0.042 nan 4.420 nan 0.000 0.271 167 P C -0.171 177.102 177.300 -0.046 0.000 1.220 167 P CA -0.157 62.865 63.100 -0.130 0.000 0.768 167 P CB 1.228 32.803 31.700 -0.209 0.000 0.848 168 M N 1.994 121.582 119.600 -0.021 0.000 2.571 168 M HA 0.173 4.657 4.480 0.006 0.000 0.259 168 M C 1.002 177.260 176.300 -0.069 0.000 1.205 168 M CA 0.742 55.973 55.300 -0.115 0.000 1.138 168 M CB 0.079 32.590 32.600 -0.148 0.000 1.329 168 M HN 0.422 nan 8.290 nan 0.000 0.503 169 R N 0.181 120.743 120.500 0.103 0.000 2.604 169 R HA 0.612 4.955 4.340 0.006 0.000 0.270 169 R C -2.113 174.425 176.300 0.396 0.000 1.052 169 R CA -0.278 55.865 56.100 0.071 0.000 0.902 169 R CB 2.460 32.509 30.300 -0.419 0.000 1.233 169 R HN -0.083 nan 8.270 nan 0.000 0.455 170 V N 3.155 123.315 119.914 0.411 0.000 2.655 170 V HA 0.319 4.443 4.120 0.006 0.000 0.301 170 V C -1.455 174.880 176.094 0.401 0.000 1.082 170 V CA -0.885 61.664 62.300 0.414 0.000 0.899 170 V CB 2.067 34.011 31.823 0.201 0.000 1.014 170 V HN 0.754 nan 8.190 nan 0.000 0.429 171 D N 3.546 124.233 120.400 0.479 0.000 2.308 171 D HA 0.555 5.199 4.640 0.006 0.000 0.242 171 D C -0.593 175.900 176.300 0.321 0.000 1.059 171 D CA -0.262 53.956 54.000 0.362 0.000 0.830 171 D CB 2.246 43.282 40.800 0.395 0.000 1.161 171 D HN 0.397 nan 8.370 nan 0.000 0.494 172 L N 3.669 124.999 121.223 0.180 0.000 2.257 172 L HA 0.426 4.770 4.340 0.006 0.000 0.290 172 L C -1.400 175.437 176.870 -0.054 0.000 1.044 172 L CA -0.198 54.613 54.840 -0.048 0.000 0.810 172 L CB 0.286 42.291 42.059 -0.091 0.000 1.193 172 L HN 0.293 nan 8.230 nan 0.000 0.425 173 L N 4.195 125.396 121.223 -0.037 0.000 2.334 173 L HA 0.515 4.858 4.340 0.006 0.000 0.276 173 L C -0.337 176.522 176.870 -0.019 0.000 1.014 173 L CA -1.145 53.691 54.840 -0.007 0.000 0.815 173 L CB 1.638 43.740 42.059 0.071 0.000 1.268 173 L HN 0.616 nan 8.230 nan 0.000 0.428 174 D N 1.280 121.655 120.400 -0.041 0.000 2.398 174 D HA 0.089 4.733 4.640 0.006 0.000 0.247 174 D C 0.748 177.147 176.300 0.164 0.000 1.227 174 D CA -0.547 53.507 54.000 0.090 0.000 0.980 174 D CB 0.717 41.537 40.800 0.034 0.000 1.106 174 D HN 0.361 nan 8.370 nan 0.000 0.493 175 R N -0.799 119.822 120.500 0.202 0.000 2.355 175 R HA -0.081 4.262 4.340 0.006 0.000 0.219 175 R C 0.137 176.480 176.300 0.071 0.000 1.107 175 R CA 1.471 57.637 56.100 0.110 0.000 1.021 175 R CB -0.468 29.871 30.300 0.064 0.000 0.852 175 R HN 0.621 nan 8.270 nan 0.000 0.475 176 D N -1.968 118.472 120.400 0.066 0.000 2.559 176 D HA 0.181 4.825 4.640 0.006 0.000 0.234 176 D C 0.860 177.187 176.300 0.046 0.000 1.226 176 D CA 0.162 54.190 54.000 0.046 0.000 0.830 176 D CB 0.799 41.620 40.800 0.036 0.000 1.028 176 D HN 0.071 nan 8.370 nan 0.000 0.492 177 G N 0.288 109.121 108.800 0.055 0.000 2.212 177 G HA2 -0.374 3.590 3.960 0.006 0.000 0.266 177 G HA3 -0.374 3.590 3.960 0.006 0.000 0.266 177 G C 0.139 175.070 174.900 0.051 0.000 0.978 177 G CA 0.281 45.414 45.100 0.056 0.000 0.632 177 G HN 0.596 nan 8.290 nan 0.000 0.537 178 E N 1.024 121.247 120.200 0.039 0.000 2.354 178 E HA 0.479 4.833 4.350 0.006 0.000 0.269 178 E C 0.058 176.667 176.600 0.015 0.000 1.036 178 E CA -0.022 56.394 56.400 0.027 0.000 0.876 178 E CB 0.403 30.114 29.700 0.018 0.000 1.009 178 E HN 0.141 nan 8.360 nan 0.000 0.416 179 T N 5.139 119.706 114.554 0.021 0.000 2.780 179 T HA 0.178 4.532 4.350 0.006 0.000 0.294 179 T C 1.106 175.797 174.700 -0.015 0.000 0.949 179 T CA -0.296 61.815 62.100 0.018 0.000 1.074 179 T CB 0.635 69.531 68.868 0.047 0.000 0.910 179 T HN 0.471 nan 8.240 nan 0.000 0.501 180 L N 1.652 122.840 121.223 -0.058 0.000 2.253 180 L HA 0.341 4.685 4.340 0.006 0.000 0.205 180 L C 1.084 177.942 176.870 -0.020 0.000 1.078 180 L CA 0.549 55.336 54.840 -0.087 0.000 0.805 180 L CB 0.239 42.158 42.059 -0.234 0.000 0.963 180 L HN 0.663 nan 8.230 nan 0.000 0.459 181 E N -0.334 119.876 120.200 0.017 0.000 2.375 181 E HA 0.264 4.618 4.350 0.006 0.000 0.280 181 E C -1.435 175.238 176.600 0.122 0.000 0.972 181 E CA -0.630 55.815 56.400 0.075 0.000 0.782 181 E CB 1.779 31.536 29.700 0.096 0.000 1.229 181 E HN -0.025 nan 8.360 nan 0.000 0.439 182 Q N 4.257 124.136 119.800 0.132 0.000 2.323 182 Q HA 0.387 4.731 4.340 0.006 0.000 0.271 182 Q C -1.930 174.182 176.000 0.187 0.000 1.048 182 Q CA -0.864 55.027 55.803 0.146 0.000 0.792 182 Q CB 1.349 30.126 28.738 0.065 0.000 1.280 182 Q HN 0.568 nan 8.270 nan 0.000 0.441 183 F N 3.949 123.927 119.950 0.047 0.000 2.415 183 F HA 0.604 5.135 4.527 0.006 0.000 0.348 183 F C -1.101 174.685 175.800 -0.024 0.000 1.119 183 F CA -0.503 57.505 58.000 0.013 0.000 1.069 183 F CB 1.115 40.068 39.000 -0.078 0.000 1.124 183 F HN 0.520 nan 8.300 nan 0.000 0.472 184 R N 5.907 126.036 120.500 -0.619 0.000 2.510 184 R HA 0.463 4.807 4.340 0.006 0.000 0.294 184 R C -1.889 174.122 176.300 -0.480 0.000 1.056 184 R CA -0.724 55.076 56.100 -0.499 0.000 0.918 184 R CB 1.963 32.113 30.300 -0.251 0.000 1.187 184 R HN 0.624 nan 8.270 nan 0.000 0.437 185 V N 6.350 125.982 119.914 -0.470 0.000 2.508 185 V HA 0.068 4.192 4.120 0.006 0.000 0.281 185 V C 1.185 177.225 176.094 -0.091 0.000 1.041 185 V CA 0.045 62.205 62.300 -0.233 0.000 1.016 185 V CB 1.265 32.939 31.823 -0.249 0.000 0.984 185 V HN 0.715 nan 8.190 nan 0.000 0.478 186 I N 3.268 123.840 120.570 0.004 0.000 3.339 186 I HA 0.400 4.574 4.170 0.006 0.000 0.285 186 I C 0.870 177.046 176.117 0.099 0.000 1.201 186 I CA 0.728 62.043 61.300 0.024 0.000 1.434 186 I CB -0.249 37.755 38.000 0.007 0.000 1.152 186 I HN 0.681 nan 8.210 nan 0.000 0.443 187 A N 1.010 123.934 122.820 0.174 0.000 2.604 187 A HA 0.707 5.030 4.320 0.006 0.000 0.295 187 A C -1.243 176.582 177.584 0.402 0.000 1.067 187 A CA -0.427 51.756 52.037 0.244 0.000 0.683 187 A CB 1.368 20.439 19.000 0.117 0.000 1.281 187 A HN 0.202 nan 8.150 nan 0.000 0.407 188 F N -0.095 119.897 119.950 0.069 0.000 2.858 188 F HA 0.828 5.358 4.527 0.006 0.000 0.319 188 F C -1.095 174.757 175.800 0.086 0.000 1.166 188 F CA -0.711 57.352 58.000 0.105 0.000 0.899 188 F CB 1.271 40.348 39.000 0.128 0.000 1.332 188 F HN 0.876 nan 8.300 nan 0.000 0.461 189 N N -0.665 117.984 118.700 -0.085 0.000 2.859 189 N HA 0.601 5.344 4.740 0.006 0.000 0.250 189 N C -2.472 173.084 175.510 0.077 0.000 1.341 189 N CA -0.887 52.045 53.050 -0.197 0.000 0.881 189 N CB 2.274 40.697 38.487 -0.107 0.000 1.516 189 N HN 0.603 nan 8.380 nan 0.000 0.503 190 V N 0.928 120.869 119.914 0.044 0.000 2.448 190 V HA 0.563 4.687 4.120 0.006 0.000 0.295 190 V C -0.839 175.304 176.094 0.081 0.000 1.025 190 V CA -0.822 61.567 62.300 0.148 0.000 0.859 190 V CB 1.301 33.206 31.823 0.136 0.000 0.988 190 V HN 0.723 nan 8.190 nan 0.000 0.431 191 N N 3.277 122.034 118.700 0.096 0.000 2.399 191 N HA 0.351 5.095 4.740 0.006 0.000 0.295 191 N C 0.488 176.029 175.510 0.052 0.000 1.048 191 N CA -0.569 52.511 53.050 0.050 0.000 0.886 191 N CB 2.645 41.151 38.487 0.031 0.000 1.185 191 N HN 0.631 nan 8.380 nan 0.000 0.487 192 Q N 0.142 119.962 119.800 0.032 0.000 2.172 192 Q HA -0.047 4.297 4.340 0.006 0.000 0.200 192 Q C -0.395 175.619 176.000 0.023 0.000 0.964 192 Q CA 1.215 57.036 55.803 0.030 0.000 0.855 192 Q CB 0.190 28.939 28.738 0.019 0.000 0.918 192 Q HN 0.570 nan 8.270 nan 0.000 0.444 193 D N -0.875 119.533 120.400 0.013 0.000 2.433 193 D HA 0.204 4.848 4.640 0.006 0.000 0.236 193 D C -0.683 175.613 176.300 -0.006 0.000 1.026 193 D CA -0.785 53.217 54.000 0.003 0.000 0.884 193 D CB 1.131 41.930 40.800 -0.002 0.000 1.384 193 D HN -0.096 nan 8.370 nan 0.000 0.477 194 I N 1.208 121.768 120.570 -0.017 0.000 2.683 194 I HA 0.138 4.311 4.170 0.006 0.000 0.286 194 I C 0.770 176.865 176.117 -0.036 0.000 1.175 194 I CA -0.375 60.904 61.300 -0.035 0.000 1.429 194 I CB -0.592 37.380 38.000 -0.046 0.000 1.371 194 I HN 0.341 nan 8.210 nan 0.000 0.569 195 S N 3.569 119.242 115.700 -0.045 0.000 2.608 195 S HA 0.084 4.557 4.470 0.006 0.000 0.261 195 S C 1.207 175.780 174.600 -0.046 0.000 1.314 195 S CA 0.033 58.208 58.200 -0.042 0.000 0.992 195 S CB 1.341 64.513 63.200 -0.047 0.000 0.935 195 S HN 0.762 nan 8.310 nan 0.000 0.564 196 S N 0.595 116.271 115.700 -0.040 0.000 2.428 196 S HA -0.063 4.411 4.470 0.006 0.000 0.230 196 S C 1.823 176.394 174.600 -0.048 0.000 1.014 196 S CA 1.095 59.271 58.200 -0.040 0.000 0.957 196 S CB -0.948 62.232 63.200 -0.033 0.000 0.784 196 S HN 0.713 nan 8.310 nan 0.000 0.499 197 S N 1.322 116.990 115.700 -0.054 0.000 2.423 197 S HA 0.080 4.553 4.470 0.006 0.000 0.231 197 S C 1.776 176.330 174.600 -0.076 0.000 1.014 197 S CA 0.955 59.117 58.200 -0.063 0.000 0.965 197 S CB -0.194 62.968 63.200 -0.062 0.000 0.785 197 S HN 0.487 nan 8.310 nan 0.000 0.495 198 M N 0.646 120.197 119.600 -0.083 0.000 2.394 198 M HA 0.102 4.586 4.480 0.006 0.000 0.266 198 M C 2.196 178.447 176.300 -0.081 0.000 1.098 198 M CA 0.829 56.069 55.300 -0.099 0.000 1.149 198 M CB -0.983 31.542 32.600 -0.125 0.000 1.369 198 M HN 0.307 nan 8.290 nan 0.000 0.450 199 Q N 0.016 119.776 119.800 -0.066 0.000 2.124 199 Q HA -0.134 4.210 4.340 0.006 0.000 0.202 199 Q C 1.697 177.668 176.000 -0.048 0.000 0.977 199 Q CA 2.017 57.788 55.803 -0.053 0.000 0.850 199 Q CB 0.112 28.824 28.738 -0.043 0.000 0.901 199 Q HN 0.429 nan 8.270 nan 0.000 0.429 200 T N 0.942 115.466 114.554 -0.051 0.000 2.904 200 T HA -0.083 4.271 4.350 0.006 0.000 0.267 200 T C 1.636 176.306 174.700 -0.051 0.000 1.059 200 T CA 0.560 62.632 62.100 -0.048 0.000 1.137 200 T CB -0.111 68.726 68.868 -0.052 0.000 0.879 200 T HN 0.277 nan 8.240 nan 0.000 0.467 201 L N 0.857 122.043 121.223 -0.062 0.000 2.042 201 L HA -0.133 4.211 4.340 0.006 0.000 0.210 201 L C 2.774 179.618 176.870 -0.044 0.000 1.076 201 L CA 1.494 56.297 54.840 -0.061 0.000 0.749 201 L CB -0.559 41.454 42.059 -0.076 0.000 0.893 201 L HN 0.284 nan 8.230 nan 0.000 0.432 202 A N -0.088 122.704 122.820 -0.045 0.000 1.940 202 A HA -0.205 4.118 4.320 0.006 0.000 0.219 202 A C 2.113 179.684 177.584 -0.023 0.000 1.176 202 A CA 1.699 53.715 52.037 -0.034 0.000 0.631 202 A CB -0.300 18.678 19.000 -0.037 0.000 0.814 202 A HN 0.411 nan 8.150 nan 0.000 0.446 203 K N 0.112 120.497 120.400 -0.024 0.000 2.305 203 K HA 0.262 4.585 4.320 0.006 0.000 0.199 203 K C 1.019 177.612 176.600 -0.012 0.000 1.047 203 K CA 0.623 56.900 56.287 -0.017 0.000 0.976 203 K CB -1.009 31.479 32.500 -0.019 0.000 0.765 203 K HN 0.418 nan 8.250 nan 0.000 0.474 204 A N 2.846 125.655 122.820 -0.017 0.000 2.609 204 A HA -0.110 4.214 4.320 0.006 0.000 0.232 204 A C 0.312 177.904 177.584 0.015 0.000 1.041 204 A CA 0.135 52.166 52.037 -0.010 0.000 0.753 204 A CB -0.184 18.805 19.000 -0.019 0.000 0.966 204 A HN 0.226 nan 8.150 nan 0.000 0.510 205 N N 1.868 120.583 118.700 0.024 0.000 2.807 205 N HA 0.232 4.976 4.740 0.006 0.000 0.259 205 N C -0.885 174.674 175.510 0.081 0.000 1.149 205 N CA -0.158 52.917 53.050 0.041 0.000 1.042 205 N CB -0.142 38.367 38.487 0.035 0.000 1.367 205 N HN 0.463 nan 8.380 nan 0.000 0.516 206 L N 3.909 125.185 121.223 0.089 0.000 2.417 206 L HA 0.402 4.746 4.340 0.006 0.000 0.268 206 L C -1.387 175.544 176.870 0.101 0.000 1.158 206 L CA -1.805 53.121 54.840 0.142 0.000 0.819 206 L CB -0.089 42.040 42.059 0.116 0.000 1.112 206 L HN 0.345 nan 8.230 nan 0.000 0.458 207 P HA 0.089 nan 4.420 nan 0.000 0.267 207 P C -2.641 174.676 177.300 0.028 0.000 1.201 207 P CA -0.919 62.200 63.100 0.031 0.000 0.775 207 P CB -0.468 31.189 31.700 -0.071 0.000 0.854 208 P HA 0.021 nan 4.420 nan 0.000 0.266 208 P C -0.033 177.298 177.300 0.051 0.000 1.195 208 P CA -0.275 62.849 63.100 0.039 0.000 0.768 208 P CB 0.391 32.113 31.700 0.036 0.000 0.838 209 L N 4.079 125.329 121.223 0.044 0.000 2.455 209 L HA 0.091 4.435 4.340 0.006 0.000 0.272 209 L C -0.450 176.453 176.870 0.055 0.000 1.174 209 L CA 0.187 55.059 54.840 0.054 0.000 0.869 209 L CB -0.528 41.553 42.059 0.036 0.000 1.130 209 L HN 0.165 nan 8.230 nan 0.000 0.474 210 L N 4.131 125.400 121.223 0.077 0.000 2.379 210 L HA 0.463 4.806 4.340 0.006 0.000 0.269 210 L C 0.369 177.253 176.870 0.023 0.000 1.084 210 L CA 0.401 55.266 54.840 0.043 0.000 0.802 210 L CB 1.580 43.659 42.059 0.033 0.000 1.175 210 L HN 0.748 nan 8.230 nan 0.000 0.448 211 S N 1.179 116.879 115.700 0.000 0.000 2.462 211 S HA 0.830 5.303 4.470 0.006 0.000 0.294 211 S C -0.987 173.603 174.600 -0.017 0.000 1.144 211 S CA -0.493 57.704 58.200 -0.004 0.000 1.088 211 S CB 0.612 63.809 63.200 -0.006 0.000 1.009 211 S HN 0.315 nan 8.310 nan 0.000 0.484 212 V N 6.519 126.425 119.914 -0.014 0.000 2.777 212 V HA 0.481 4.604 4.120 0.006 0.000 0.306 212 V C -2.245 173.840 176.094 -0.014 0.000 1.112 212 V CA -1.739 60.549 62.300 -0.021 0.000 0.917 212 V CB 1.852 33.661 31.823 -0.025 0.000 1.018 212 V HN 0.860 nan 8.190 nan 0.000 0.426 213 P HA 0.178 nan 4.420 nan 0.000 0.261 213 P C -0.947 176.344 177.300 -0.014 0.000 1.183 213 P CA 0.267 63.359 63.100 -0.014 0.000 0.761 213 P CB 1.127 32.820 31.700 -0.012 0.000 0.785 214 V N 2.686 122.590 119.914 -0.017 0.000 2.567 214 V HA 0.582 4.706 4.120 0.006 0.000 0.298 214 V C 0.740 176.818 176.094 -0.026 0.000 1.047 214 V CA 0.430 62.718 62.300 -0.019 0.000 0.880 214 V CB 1.285 33.098 31.823 -0.015 0.000 1.009 214 V HN 0.922 nan 8.190 nan 0.000 0.429 215 G N 3.888 112.667 108.800 -0.033 0.000 2.198 215 G HA2 -0.120 3.844 3.960 0.006 0.000 0.156 215 G HA3 -0.120 3.844 3.960 0.006 0.000 0.156 215 G C -0.135 174.732 174.900 -0.054 0.000 1.012 215 G CA -0.310 44.764 45.100 -0.042 0.000 0.692 215 G HN 0.650 nan 8.290 nan 0.000 0.492 216 E N 0.403 120.570 120.200 -0.055 0.000 2.376 216 E HA 0.443 4.796 4.350 0.006 0.000 0.266 216 E C -0.051 176.486 176.600 -0.105 0.000 1.009 216 E CA 0.202 56.559 56.400 -0.072 0.000 0.902 216 E CB 0.591 30.257 29.700 -0.056 0.000 0.972 216 E HN 0.012 nan 8.360 nan 0.000 0.439 217 K N 2.025 122.345 120.400 -0.133 0.000 3.122 217 K HA 0.268 4.591 4.320 0.006 0.000 0.193 217 K C -0.694 175.754 176.600 -0.253 0.000 1.141 217 K CA -0.349 55.835 56.287 -0.172 0.000 0.975 217 K CB 0.787 33.205 32.500 -0.136 0.000 1.173 217 K HN 0.571 nan 8.250 nan 0.000 0.546 218 A N 1.330 123.947 122.820 -0.338 0.000 2.583 218 A HA 0.155 4.478 4.320 0.006 0.000 0.231 218 A C -0.371 176.749 177.584 -0.773 0.000 1.065 218 A CA 0.256 51.953 52.037 -0.567 0.000 0.760 218 A CB 0.093 18.640 19.000 -0.755 0.000 1.001 218 A HN 0.305 nan 8.150 nan 0.000 0.509 219 K N 1.217 121.183 120.400 -0.724 0.000 2.240 219 K HA 0.681 5.004 4.320 0.006 0.000 0.271 219 K C -1.119 175.136 176.600 -0.575 0.000 1.018 219 K CA 0.166 56.132 56.287 -0.534 0.000 0.874 219 K CB 0.778 33.120 32.500 -0.263 0.000 1.098 219 K HN 0.457 nan 8.250 nan 0.000 0.458 220 F N 0.069 119.848 119.950 -0.284 0.000 2.576 220 F HA 0.196 4.727 4.527 0.006 0.000 0.313 220 F C 1.256 176.849 175.800 -0.345 0.000 1.078 220 F CA -1.083 56.685 58.000 -0.387 0.000 0.921 220 F CB 2.450 40.951 39.000 -0.831 0.000 1.232 220 F HN 0.642 nan 8.300 nan 0.000 0.459 221 S N 0.846 116.564 115.700 0.031 0.000 2.527 221 S HA -0.010 4.463 4.470 0.006 0.000 0.222 221 S C 0.000 174.639 174.600 0.064 0.000 0.985 221 S CA -0.430 57.802 58.200 0.054 0.000 0.921 221 S CB -0.207 63.076 63.200 0.138 0.000 0.772 221 S HN 0.592 nan 8.310 nan 0.000 0.529 222 W N 0.827 122.130 121.300 0.005 0.000 2.438 222 W HA 0.725 5.388 4.660 0.006 0.000 0.324 222 W C -0.877 175.574 176.519 -0.114 0.000 1.119 222 W CA -0.817 56.403 57.345 -0.208 0.000 1.221 222 W CB 0.768 29.887 29.460 -0.569 0.000 1.253 222 W HN -0.047 nan 8.180 nan 0.000 0.555 223 T N 3.779 118.436 114.554 0.172 0.000 2.921 223 T HA 0.368 4.722 4.350 0.006 0.000 0.297 223 T C -2.720 172.101 174.700 0.202 0.000 1.013 223 T CA -1.789 60.398 62.100 0.144 0.000 0.990 223 T CB 1.811 70.702 68.868 0.037 0.000 1.023 223 T HN 0.100 nan 8.240 nan 0.000 0.447 224 P HA 0.223 nan 4.420 nan 0.000 0.268 224 P C 0.777 178.140 177.300 0.106 0.000 1.485 224 P CA -0.018 63.187 63.100 0.174 0.000 1.102 224 P CB 0.279 32.078 31.700 0.165 0.000 1.501 225 T N 0.789 115.410 114.554 0.112 0.000 2.759 225 T HA -0.146 4.208 4.350 0.006 0.000 0.269 225 T C 0.216 175.008 174.700 0.153 0.000 1.042 225 T CA 1.320 63.489 62.100 0.115 0.000 1.140 225 T CB -0.206 68.732 68.868 0.117 0.000 0.864 225 T HN 0.402 nan 8.240 nan 0.000 0.455 226 W N 0.643 121.924 121.300 -0.033 0.000 2.702 226 W HA 0.619 5.282 4.660 0.006 0.000 0.331 226 W C -1.965 174.496 176.519 -0.096 0.000 1.049 226 W CA -0.992 56.320 57.345 -0.055 0.000 1.230 226 W CB 0.964 30.386 29.460 -0.064 0.000 1.408 226 W HN -0.076 nan 8.180 nan 0.000 0.492 227 L N 7.522 128.138 121.223 -1.013 0.000 2.472 227 L HA 0.457 4.801 4.340 0.006 0.000 0.260 227 L C -1.971 174.095 176.870 -1.341 0.000 0.963 227 L CA -2.178 52.072 54.840 -0.984 0.000 0.829 227 L CB 2.545 44.317 42.059 -0.478 0.000 1.348 227 L HN 0.275 nan 8.230 nan 0.000 0.408 228 P HA -0.005 nan 4.420 nan 0.000 0.268 228 P C -1.106 176.065 177.300 -0.215 0.000 1.208 228 P CA -0.387 62.346 63.100 -0.613 0.000 0.777 228 P CB 0.502 32.078 31.700 -0.207 0.000 0.875 229 Q N 0.854 120.554 119.800 -0.166 0.000 2.257 229 Q HA 0.248 4.591 4.340 0.006 0.000 0.273 229 Q C 1.354 177.127 176.000 -0.377 0.000 1.153 229 Q CA 1.369 57.066 55.803 -0.178 0.000 0.922 229 Q CB -0.360 28.327 28.738 -0.084 0.000 1.242 229 Q HN 0.920 nan 8.270 nan 0.000 0.409 230 G N 2.424 110.874 108.800 -0.582 0.000 2.624 230 G HA2 -0.195 3.768 3.960 0.006 0.000 0.190 230 G HA3 -0.195 3.768 3.960 0.006 0.000 0.190 230 G C -0.195 174.323 174.900 -0.637 0.000 1.008 230 G CA -0.736 43.549 45.100 -1.358 0.000 0.731 230 G HN 0.426 nan 8.290 nan 0.000 0.478 231 F N 2.501 122.302 119.950 -0.249 0.000 2.406 231 F HA 0.612 5.142 4.527 0.006 0.000 0.327 231 F C 1.086 176.884 175.800 -0.003 0.000 1.153 231 F CA 0.665 58.636 58.000 -0.049 0.000 1.218 231 F CB 1.714 40.723 39.000 0.015 0.000 1.215 231 F HN 0.376 nan 8.300 nan 0.000 0.570 232 S N -0.005 115.864 115.700 0.282 0.000 2.565 232 S HA 0.352 4.825 4.470 0.006 0.000 0.269 232 S C -1.191 173.501 174.600 0.154 0.000 1.153 232 S CA -1.229 57.093 58.200 0.204 0.000 0.835 232 S CB 1.529 64.766 63.200 0.061 0.000 1.122 232 S HN 0.659 nan 8.310 nan 0.000 0.462 233 E N 0.378 120.554 120.200 -0.041 0.000 2.316 233 E HA 0.405 4.758 4.350 0.006 0.000 0.275 233 E C 0.598 177.073 176.600 -0.209 0.000 1.029 233 E CA -0.512 55.658 56.400 -0.383 0.000 0.871 233 E CB 1.051 30.494 29.700 -0.430 0.000 1.022 233 E HN 0.778 nan 8.360 nan 0.000 0.418 234 V N 0.731 120.517 119.914 -0.214 0.000 3.477 234 V HA 0.396 4.520 4.120 0.006 0.000 0.297 234 V C 0.025 176.048 176.094 -0.118 0.000 1.433 234 V CA 0.120 62.349 62.300 -0.119 0.000 1.052 234 V CB 0.517 32.298 31.823 -0.069 0.000 0.895 234 V HN 0.391 nan 8.190 nan 0.000 0.438 235 S N -0.641 114.960 115.700 -0.165 0.000 2.614 235 S HA 0.588 5.062 4.470 0.006 0.000 0.280 235 S C -1.273 173.244 174.600 -0.139 0.000 1.111 235 S CA 0.336 58.462 58.200 -0.123 0.000 0.847 235 S CB 1.729 64.885 63.200 -0.074 0.000 1.079 235 S HN 0.932 nan 8.310 nan 0.000 0.452 236 S N 2.069 117.706 115.700 -0.105 0.000 2.750 236 S HA 0.690 5.163 4.470 0.006 0.000 0.276 236 S C -1.193 173.379 174.600 -0.047 0.000 1.165 236 S CA -0.111 58.037 58.200 -0.086 0.000 1.047 236 S CB 1.124 64.176 63.200 -0.246 0.000 1.056 236 S HN 0.951 nan 8.310 nan 0.000 0.481 237 S N 2.866 118.652 115.700 0.144 0.000 2.599 237 S HA 0.656 5.130 4.470 0.006 0.000 0.287 237 S C -0.375 174.471 174.600 0.409 0.000 1.105 237 S CA -0.876 57.424 58.200 0.166 0.000 0.899 237 S CB 1.213 64.472 63.200 0.100 0.000 1.100 237 S HN 0.851 nan 8.310 nan 0.000 0.482 238 R N 2.427 123.117 120.500 0.317 0.000 3.130 238 R HA 0.363 4.707 4.340 0.006 0.000 0.348 238 R C 0.535 176.934 176.300 0.164 0.000 1.241 238 R CA -0.777 55.522 56.100 0.332 0.000 1.141 238 R CB -0.156 30.348 30.300 0.341 0.000 1.453 238 R HN 0.575 nan 8.270 nan 0.000 0.590 248 P HA 0.661 nan 4.420 nan 0.000 0.286 248 P C -0.893 176.420 177.300 0.022 0.000 1.269 248 P CA -0.128 62.989 63.100 0.029 0.000 0.787 248 P CB 1.478 33.200 31.700 0.038 0.000 0.920 249 I N 1.845 122.433 120.570 0.030 0.000 2.498 249 I HA 0.216 4.389 4.170 0.006 0.000 0.290 249 I C 0.148 176.284 176.117 0.031 0.000 1.032 249 I CA -0.689 60.622 61.300 0.019 0.000 1.073 249 I CB 2.396 40.412 38.000 0.027 0.000 1.251 249 I HN 0.305 nan 8.210 nan 0.000 0.426 250 E N 4.410 124.589 120.200 -0.033 0.000 2.042 250 E HA 0.213 4.566 4.350 0.006 0.000 0.260 250 E C -0.667 175.979 176.600 0.077 0.000 0.975 250 E CA -0.233 56.069 56.400 -0.164 0.000 0.799 250 E CB 1.477 30.771 29.700 -0.676 0.000 1.131 250 E HN 0.414 nan 8.360 nan 0.000 0.423 251 S N 3.363 119.196 115.700 0.222 0.000 2.525 251 S HA 0.386 4.859 4.470 0.006 0.000 0.278 251 S C -0.249 174.565 174.600 0.357 0.000 1.234 251 S CA -0.702 57.662 58.200 0.272 0.000 1.058 251 S CB 0.624 63.929 63.200 0.175 0.000 0.983 251 S HN 0.501 nan 8.310 nan 0.000 0.495 252 R N 4.466 125.185 120.500 0.365 0.000 2.412 252 R HA 0.458 4.802 4.340 0.006 0.000 0.304 252 R C -1.447 174.855 176.300 0.003 0.000 1.066 252 R CA -0.652 55.564 56.100 0.194 0.000 0.923 252 R CB 0.602 31.101 30.300 0.332 0.000 1.156 252 R HN 0.607 nan 8.270 nan 0.000 0.513 253 L N 4.658 125.800 121.223 -0.135 0.000 2.367 253 L HA 0.359 4.703 4.340 0.006 0.000 0.275 253 L C -1.388 175.228 176.870 -0.423 0.000 1.129 253 L CA 0.390 55.135 54.840 -0.157 0.000 0.839 253 L CB 0.386 42.402 42.059 -0.072 0.000 1.133 253 L HN 0.542 nan 8.230 nan 0.000 0.453 254 Y N 2.541 122.649 120.300 -0.320 0.000 2.570 254 Y HA 0.726 5.279 4.550 0.006 0.000 0.345 254 Y C 0.052 175.868 175.900 -0.140 0.000 1.014 254 Y CA -0.684 57.225 58.100 -0.317 0.000 1.063 254 Y CB 2.250 40.318 38.460 -0.653 0.000 1.272 254 Y HN 0.570 nan 8.280 nan 0.000 0.477 255 S N 0.284 116.126 115.700 0.237 0.000 2.542 255 S HA 0.262 4.736 4.470 0.006 0.000 0.276 255 S C -1.175 173.360 174.600 -0.108 0.000 1.148 255 S CA -0.799 57.486 58.200 0.143 0.000 0.886 255 S CB 0.871 64.113 63.200 0.070 0.000 1.109 255 S HN 0.777 nan 8.310 nan 0.000 0.458 256 D N 1.981 122.100 120.400 -0.468 0.000 2.368 256 D HA 0.311 4.955 4.640 0.006 0.000 0.218 256 D C 1.342 177.621 176.300 -0.035 0.000 1.112 256 D CA 0.623 54.331 54.000 -0.486 0.000 0.834 256 D CB 0.021 40.284 40.800 -0.894 0.000 0.953 256 D HN 1.245 nan 8.370 nan 0.000 0.505 257 G N 0.076 108.840 108.800 -0.060 0.000 2.232 257 G HA2 -0.291 3.672 3.960 0.006 0.000 0.226 257 G HA3 -0.291 3.672 3.960 0.006 0.000 0.226 257 G C 0.479 175.282 174.900 -0.162 0.000 0.996 257 G CA 0.387 45.441 45.100 -0.076 0.000 0.626 257 G HN 0.409 nan 8.290 nan 0.000 0.509 258 L N -1.097 120.028 121.223 -0.163 0.000 2.638 258 L HA 0.747 5.090 4.340 0.006 0.000 0.195 258 L C 0.251 176.997 176.870 -0.207 0.000 1.065 258 L CA 0.373 55.024 54.840 -0.314 0.000 0.859 258 L CB 0.176 41.911 42.059 -0.539 0.000 1.269 258 L HN 0.054 nan 8.230 nan 0.000 0.484 259 F N 0.421 120.501 119.950 0.216 0.000 2.432 259 F HA 0.651 5.181 4.527 0.006 0.000 0.329 259 F C 0.517 176.547 175.800 0.384 0.000 1.076 259 F CA -0.377 57.834 58.000 0.352 0.000 1.018 259 F CB 1.617 40.915 39.000 0.497 0.000 1.201 259 F HN 0.083 nan 8.300 nan 0.000 0.489 260 S N 1.749 117.824 115.700 0.624 0.000 2.595 260 S HA 0.926 5.400 4.470 0.006 0.000 0.281 260 S C -1.256 173.638 174.600 0.490 0.000 1.117 260 S CA -0.734 57.736 58.200 0.451 0.000 0.873 260 S CB 2.409 65.765 63.200 0.259 0.000 1.108 260 S HN 0.730 nan 8.310 nan 0.000 0.477 261 F N -1.538 118.609 119.950 0.327 0.000 2.744 261 F HA 0.788 5.318 4.527 0.006 0.000 0.311 261 F C -1.029 174.921 175.800 0.249 0.000 1.144 261 F CA -0.765 57.367 58.000 0.221 0.000 0.938 261 F CB 0.838 39.908 39.000 0.117 0.000 1.292 261 F HN 0.832 nan 8.300 nan 0.000 0.444 262 S N 0.878 116.823 115.700 0.408 0.000 2.503 262 S HA 0.845 5.318 4.470 0.006 0.000 0.301 262 S C -1.395 173.456 174.600 0.418 0.000 1.087 262 S CA -0.773 57.626 58.200 0.333 0.000 1.042 262 S CB 1.740 65.064 63.200 0.207 0.000 1.043 262 S HN 0.829 nan 8.310 nan 0.000 0.489 263 V N 3.713 123.890 119.914 0.437 0.000 2.328 263 V HA 0.419 4.543 4.120 0.006 0.000 0.278 263 V C -0.640 175.554 176.094 0.165 0.000 1.021 263 V CA -0.746 61.740 62.300 0.311 0.000 0.838 263 V CB 0.562 32.650 31.823 0.443 0.000 0.999 263 V HN 0.882 nan 8.190 nan 0.000 0.447 264 N N 4.054 122.762 118.700 0.013 0.000 2.400 264 N HA 0.636 5.380 4.740 0.006 0.000 0.288 264 N C -0.967 174.410 175.510 -0.221 0.000 1.024 264 N CA -0.335 52.688 53.050 -0.046 0.000 0.894 264 N CB 2.730 41.224 38.487 0.011 0.000 1.173 264 N HN 0.340 nan 8.380 nan 0.000 0.487 265 V N 2.738 122.482 119.914 -0.284 0.000 2.638 265 V HA 0.499 4.622 4.120 0.006 0.000 0.306 265 V C -0.394 175.613 176.094 -0.145 0.000 1.052 265 V CA -0.899 61.199 62.300 -0.336 0.000 0.885 265 V CB 1.801 33.144 31.823 -0.800 0.000 0.999 265 V HN 0.807 nan 8.190 nan 0.000 0.424 266 N N 3.201 121.846 118.700 -0.090 0.000 2.525 266 N HA 0.399 5.143 4.740 0.006 0.000 0.270 266 N C -0.841 174.642 175.510 -0.045 0.000 1.321 266 N CA -1.076 51.947 53.050 -0.045 0.000 0.797 266 N CB 2.332 40.799 38.487 -0.033 0.000 1.529 266 N HN 0.529 nan 8.380 nan 0.000 0.491 267 R N 0.433 120.914 120.500 -0.031 0.000 2.449 267 R HA 0.352 4.696 4.340 0.006 0.000 0.296 267 R C 0.373 176.640 176.300 -0.055 0.000 1.047 267 R CA -0.170 55.902 56.100 -0.046 0.000 1.018 267 R CB 0.125 30.409 30.300 -0.028 0.000 0.962 267 R HN 0.719 nan 8.270 nan 0.000 0.428 268 A N 3.404 126.177 122.820 -0.079 0.000 2.507 268 A HA 0.143 4.467 4.320 0.006 0.000 0.235 268 A C 0.332 177.884 177.584 -0.053 0.000 1.070 268 A CA 0.377 52.370 52.037 -0.072 0.000 0.768 268 A CB 0.211 19.155 19.000 -0.093 0.000 1.011 268 A HN 0.872 nan 8.150 nan 0.000 0.502 269 T N -1.111 113.417 114.554 -0.044 0.000 2.905 269 T HA 0.643 4.997 4.350 0.006 0.000 0.283 269 T C -1.915 172.765 174.700 -0.033 0.000 1.031 269 T CA -1.188 60.891 62.100 -0.034 0.000 1.002 269 T CB 0.781 69.633 68.868 -0.026 0.000 1.200 269 T HN 0.284 nan 8.240 nan 0.000 0.560 270 P HA -0.027 nan 4.420 nan 0.000 0.215 270 P C 0.811 178.096 177.300 -0.024 0.000 1.157 270 P CA 1.069 64.154 63.100 -0.024 0.000 0.874 270 P CB -0.027 31.661 31.700 -0.019 0.000 0.790 271 S N -2.202 113.485 115.700 -0.022 0.000 2.449 271 S HA 0.403 4.876 4.470 0.006 0.000 0.237 271 S C 0.297 174.883 174.600 -0.023 0.000 1.214 271 S CA -0.606 57.582 58.200 -0.021 0.000 1.226 271 S CB -0.355 62.835 63.200 -0.016 0.000 0.904 271 S HN -0.163 nan 8.310 nan 0.000 0.490 272 S N 2.338 118.022 115.700 -0.028 0.000 2.669 272 S HA 0.840 5.314 4.470 0.006 0.000 0.270 272 S C 0.217 174.799 174.600 -0.030 0.000 1.225 272 S CA -0.488 57.693 58.200 -0.030 0.000 0.991 272 S CB 1.223 64.399 63.200 -0.039 0.000 0.987 272 S HN 0.811 nan 8.310 nan 0.000 0.552 273 T N -0.802 113.734 114.554 -0.030 0.000 2.886 273 T HA 0.364 4.717 4.350 0.006 0.000 0.330 273 T C -1.784 172.898 174.700 -0.030 0.000 1.488 273 T CA -1.035 61.047 62.100 -0.029 0.000 1.054 273 T CB 0.782 69.636 68.868 -0.023 0.000 1.348 273 T HN 0.291 nan 8.240 nan 0.000 0.489 274 D N 1.494 121.875 120.400 -0.031 0.000 2.443 274 D HA 0.408 5.052 4.640 0.006 0.000 0.239 274 D C 0.015 176.299 176.300 -0.027 0.000 1.136 274 D CA 0.587 54.568 54.000 -0.032 0.000 0.879 274 D CB 0.568 41.347 40.800 -0.034 0.000 1.195 274 D HN 0.485 nan 8.370 nan 0.000 0.443 275 Q N 0.628 120.412 119.800 -0.027 0.000 2.416 275 Q HA 0.604 4.948 4.340 0.006 0.000 0.281 275 Q C -1.200 174.788 176.000 -0.021 0.000 1.067 275 Q CA -0.944 54.847 55.803 -0.020 0.000 0.809 275 Q CB 2.586 31.315 28.738 -0.015 0.000 1.418 275 Q HN 0.249 nan 8.270 nan 0.000 0.411 276 M N 3.067 122.658 119.600 -0.015 0.000 2.134 276 M HA 0.393 4.877 4.480 0.006 0.000 0.249 276 M C -2.457 173.842 176.300 -0.002 0.000 0.955 276 M CA -0.462 54.830 55.300 -0.014 0.000 1.037 276 M CB 1.228 33.816 32.600 -0.020 0.000 2.110 276 M HN 0.569 nan 8.290 nan 0.000 0.449 277 L N 3.200 124.426 121.223 0.005 0.000 2.334 277 L HA 0.790 5.133 4.340 0.006 0.000 0.272 277 L C -1.088 175.798 176.870 0.026 0.000 1.020 277 L CA -0.115 54.734 54.840 0.015 0.000 0.812 277 L CB 1.673 43.742 42.059 0.018 0.000 1.264 277 L HN 0.762 nan 8.230 nan 0.000 0.439 278 R N 1.813 122.332 120.500 0.032 0.000 2.502 278 R HA 0.478 4.822 4.340 0.006 0.000 0.298 278 R C -1.322 175.005 176.300 0.045 0.000 1.018 278 R CA -0.283 55.845 56.100 0.046 0.000 0.899 278 R CB 1.447 31.775 30.300 0.047 0.000 1.181 278 R HN 0.778 nan 8.270 nan 0.000 0.444 279 T N 3.137 117.725 114.554 0.056 0.000 3.375 279 T HA 0.330 4.684 4.350 0.006 0.000 0.363 279 T C 0.795 175.528 174.700 0.055 0.000 1.837 279 T CA 0.308 62.440 62.100 0.053 0.000 1.445 279 T CB 1.041 69.944 68.868 0.059 0.000 1.089 279 T HN 0.936 nan 8.240 nan 0.000 0.722 280 G N 3.891 112.713 108.800 0.038 0.000 2.950 280 G HA2 -0.372 3.592 3.960 0.006 0.000 0.299 280 G HA3 -0.372 3.592 3.960 0.006 0.000 0.299 280 G C 1.068 175.966 174.900 -0.003 0.000 1.310 280 G CA 0.393 45.504 45.100 0.019 0.000 0.994 280 G HN 0.662 nan 8.290 nan 0.000 0.575 281 R N 1.173 121.686 120.500 0.022 0.000 2.265 281 R HA 0.294 4.637 4.340 0.006 0.000 0.194 281 R C 0.929 177.336 176.300 0.178 0.000 0.931 281 R CA 0.168 56.281 56.100 0.022 0.000 1.032 281 R CB 0.268 30.595 30.300 0.046 0.000 0.980 281 R HN 0.474 nan 8.270 nan 0.000 0.497 282 R N 1.797 122.386 120.500 0.148 0.000 2.254 282 R HA 0.265 4.608 4.340 0.006 0.000 0.318 282 R C -0.753 175.625 176.300 0.129 0.000 1.031 282 R CA -0.146 56.050 56.100 0.160 0.000 0.905 282 R CB 1.712 32.095 30.300 0.138 0.000 1.050 282 R HN -0.028 nan 8.270 nan 0.000 0.456 283 T N 1.789 116.417 114.554 0.124 0.000 2.929 283 T HA 0.415 4.769 4.350 0.006 0.000 0.284 283 T C -0.464 174.268 174.700 0.053 0.000 1.014 283 T CA -0.520 61.625 62.100 0.075 0.000 1.051 283 T CB 1.785 70.675 68.868 0.037 0.000 1.028 283 T HN 0.171 nan 8.240 nan 0.000 0.485 284 V N 2.264 122.196 119.914 0.030 0.000 2.462 284 V HA 0.514 4.637 4.120 0.006 0.000 0.288 284 V C -0.424 175.669 176.094 -0.002 0.000 1.020 284 V CA -0.717 61.596 62.300 0.022 0.000 0.857 284 V CB 1.680 33.520 31.823 0.029 0.000 1.013 284 V HN 0.889 nan 8.190 nan 0.000 0.431 285 S N 3.454 119.142 115.700 -0.019 0.000 2.640 285 S HA 0.536 5.010 4.470 0.006 0.000 0.320 285 S C -0.118 174.460 174.600 -0.037 0.000 1.097 285 S CA -0.299 57.879 58.200 -0.036 0.000 1.092 285 S CB 0.951 64.114 63.200 -0.062 0.000 0.988 285 S HN 0.716 nan 8.310 nan 0.000 0.470 286 T N 3.936 118.471 114.554 -0.032 0.000 2.733 286 T HA 0.401 4.755 4.350 0.006 0.000 0.294 286 T C -0.308 174.368 174.700 -0.041 0.000 0.956 286 T CA -0.245 61.834 62.100 -0.035 0.000 0.987 286 T CB 1.101 69.952 68.868 -0.028 0.000 0.920 286 T HN 0.467 nan 8.240 nan 0.000 0.470 287 S N 3.035 118.707 115.700 -0.045 0.000 2.478 287 S HA 0.576 5.049 4.470 0.006 0.000 0.312 287 S C -0.418 174.155 174.600 -0.045 0.000 1.094 287 S CA -0.663 57.511 58.200 -0.043 0.000 1.081 287 S CB 0.548 63.724 63.200 -0.041 0.000 1.007 287 S HN 0.457 nan 8.310 nan 0.000 0.475 288 V N 7.092 126.975 119.914 -0.051 0.000 2.370 288 V HA 0.660 4.784 4.120 0.006 0.000 0.283 288 V C -0.052 175.993 176.094 -0.081 0.000 1.023 288 V CA -0.633 61.625 62.300 -0.070 0.000 0.857 288 V CB 0.789 32.572 31.823 -0.066 0.000 0.985 288 V HN 0.906 nan 8.190 nan 0.000 0.443 289 R N 2.412 122.837 120.500 -0.124 0.000 2.604 289 R HA 0.502 4.846 4.340 0.006 0.000 0.270 289 R C -1.232 174.895 176.300 -0.290 0.000 1.052 289 R CA -0.893 55.120 56.100 -0.146 0.000 0.902 289 R CB 1.414 31.673 30.300 -0.070 0.000 1.233 289 R HN 0.494 nan 8.270 nan 0.000 0.455 290 D N 1.932 122.194 120.400 -0.231 0.000 2.708 290 D HA -0.267 4.377 4.640 0.006 0.000 0.236 290 D C 0.049 176.165 176.300 -0.306 0.000 1.146 290 D CA 1.732 55.571 54.000 -0.268 0.000 0.662 290 D CB -0.994 39.603 40.800 -0.338 0.000 1.059 290 D HN 1.065 nan 8.370 nan 0.000 0.428 291 N N -2.246 116.321 118.700 -0.220 0.000 2.828 291 N HA -0.306 4.438 4.740 0.006 0.000 0.248 291 N C -0.261 175.118 175.510 -0.217 0.000 1.044 291 N CA 0.835 53.777 53.050 -0.179 0.000 0.851 291 N CB -0.590 37.814 38.487 -0.139 0.000 1.136 291 N HN 0.503 nan 8.380 nan 0.000 0.572 292 A N 0.931 123.554 122.820 -0.328 0.000 2.330 292 A HA 0.486 4.810 4.320 0.006 0.000 0.327 292 A C -0.208 177.266 177.584 -0.184 0.000 1.155 292 A CA -0.444 51.409 52.037 -0.307 0.000 0.803 292 A CB 1.351 19.968 19.000 -0.639 0.000 1.208 292 A HN 0.382 nan 8.150 nan 0.000 0.477 293 E N 3.021 123.153 120.200 -0.113 0.000 2.014 293 E HA 0.428 4.781 4.350 0.006 0.000 0.275 293 E C -0.948 175.605 176.600 -0.079 0.000 0.997 293 E CA -0.225 56.126 56.400 -0.082 0.000 0.804 293 E CB 0.259 29.920 29.700 -0.065 0.000 1.090 293 E HN 0.603 nan 8.360 nan 0.000 0.401 294 I N 3.546 124.076 120.570 -0.067 0.000 2.396 294 I HA 0.233 4.407 4.170 0.006 0.000 0.292 294 I C -0.079 175.991 176.117 -0.078 0.000 0.999 294 I CA -0.265 60.980 61.300 -0.092 0.000 1.310 294 I CB 1.736 39.699 38.000 -0.061 0.000 1.404 294 I HN 0.389 nan 8.210 nan 0.000 0.496 295 T N 6.472 120.976 114.554 -0.083 0.000 2.928 295 T HA 0.495 4.849 4.350 0.006 0.000 0.296 295 T C -0.430 174.262 174.700 -0.014 0.000 1.000 295 T CA -0.413 61.662 62.100 -0.041 0.000 0.989 295 T CB 1.456 70.311 68.868 -0.021 0.000 1.005 295 T HN 0.162 nan 8.240 nan 0.000 0.442 296 I N 3.437 124.001 120.570 -0.011 0.000 2.377 296 I HA 0.574 4.747 4.170 0.006 0.000 0.293 296 I C -0.331 175.814 176.117 0.047 0.000 0.987 296 I CA -0.914 60.397 61.300 0.017 0.000 1.185 296 I CB 1.536 39.481 38.000 -0.090 0.000 1.341 296 I HN 0.337 nan 8.210 nan 0.000 0.455 297 V N 4.938 124.932 119.914 0.134 0.000 2.525 297 V HA 0.949 5.073 4.120 0.006 0.000 0.299 297 V C 0.276 176.505 176.094 0.225 0.000 1.034 297 V CA -0.255 62.129 62.300 0.141 0.000 0.863 297 V CB 1.505 33.404 31.823 0.128 0.000 0.999 297 V HN 1.106 nan 8.190 nan 0.000 0.423 298 G N 3.892 112.811 108.800 0.198 0.000 2.345 298 G HA2 0.207 4.171 3.960 0.006 0.000 0.285 298 G HA3 0.207 4.171 3.960 0.006 0.000 0.285 298 G C -1.074 173.974 174.900 0.247 0.000 1.297 298 G CA -0.795 44.471 45.100 0.277 0.000 0.875 298 G HN 0.546 nan 8.290 nan 0.000 0.506 299 E N 0.605 121.003 120.200 0.331 0.000 2.110 299 E HA 0.464 4.818 4.350 0.006 0.000 0.300 299 E C -0.350 176.265 176.600 0.025 0.000 1.278 299 E CA 0.164 56.765 56.400 0.335 0.000 1.365 299 E CB 0.104 30.134 29.700 0.550 0.000 1.283 299 E HN 0.304 nan 8.360 nan 0.000 0.490 300 L N 1.395 122.530 121.223 -0.147 0.000 2.434 300 L HA 0.460 4.803 4.340 0.006 0.000 0.260 300 L C -2.489 174.012 176.870 -0.616 0.000 0.983 300 L CA -2.817 51.700 54.840 -0.538 0.000 0.820 300 L CB 2.337 44.131 42.059 -0.442 0.000 1.361 300 L HN 0.042 nan 8.230 nan 0.000 0.410 301 P HA 0.061 nan 4.420 nan 0.000 0.267 301 P C -2.107 175.061 177.300 -0.219 0.000 1.200 301 P CA -0.778 62.060 63.100 -0.436 0.000 0.772 301 P CB 0.304 31.789 31.700 -0.359 0.000 0.855 302 P HA -0.233 nan 4.420 nan 0.000 0.216 302 P C 1.566 178.798 177.300 -0.113 0.000 1.153 302 P CA 1.491 64.542 63.100 -0.083 0.000 0.858 302 P CB -0.132 31.547 31.700 -0.035 0.000 0.789 303 Q N -0.785 118.949 119.800 -0.110 0.000 2.135 303 Q HA -0.162 4.182 4.340 0.006 0.000 0.204 303 Q C 1.638 177.548 176.000 -0.151 0.000 0.981 303 Q CA 2.217 57.947 55.803 -0.121 0.000 0.856 303 Q CB -0.624 28.049 28.738 -0.108 0.000 0.902 303 Q HN 0.165 nan 8.270 nan 0.000 0.425 304 T N 0.534 114.990 114.554 -0.163 0.000 2.821 304 T HA -0.056 4.298 4.350 0.006 0.000 0.267 304 T C 1.787 176.377 174.700 -0.182 0.000 1.046 304 T CA 1.131 63.148 62.100 -0.138 0.000 1.139 304 T CB -0.312 68.456 68.868 -0.166 0.000 0.871 304 T HN 0.474 nan 8.240 nan 0.000 0.454 305 A N 1.480 124.151 122.820 -0.248 0.000 1.933 305 A HA -0.091 4.233 4.320 0.006 0.000 0.218 305 A C 2.222 179.696 177.584 -0.184 0.000 1.175 305 A CA 1.861 53.732 52.037 -0.278 0.000 0.628 305 A CB -0.453 18.406 19.000 -0.234 0.000 0.814 305 A HN 0.459 nan 8.150 nan 0.000 0.444 306 K N -0.568 119.745 120.400 -0.145 0.000 2.062 306 K HA -0.078 4.246 4.320 0.006 0.000 0.205 306 K C 2.317 178.844 176.600 -0.122 0.000 1.051 306 K CA 1.123 57.340 56.287 -0.117 0.000 0.941 306 K CB -0.184 32.254 32.500 -0.104 0.000 0.719 306 K HN 0.399 nan 8.250 nan 0.000 0.440 307 R N 0.733 121.137 120.500 -0.161 0.000 2.105 307 R HA -0.107 4.237 4.340 0.006 0.000 0.239 307 R C 2.043 178.282 176.300 -0.102 0.000 1.135 307 R CA 1.513 57.480 56.100 -0.223 0.000 0.967 307 R CB -0.205 29.827 30.300 -0.447 0.000 0.861 307 R HN 0.269 nan 8.270 nan 0.000 0.442 308 I N 0.337 120.903 120.570 -0.006 0.000 2.353 308 I HA -0.181 3.993 4.170 0.006 0.000 0.248 308 I C 2.482 178.595 176.117 -0.007 0.000 1.119 308 I CA 1.059 62.401 61.300 0.069 0.000 1.417 308 I CB -0.363 37.580 38.000 -0.094 0.000 1.078 308 I HN 0.268 nan 8.210 nan 0.000 0.421 309 A N 1.271 124.057 122.820 -0.058 0.000 1.930 309 A HA -0.191 4.132 4.320 0.006 0.000 0.217 309 A C 1.988 179.562 177.584 -0.018 0.000 1.175 309 A CA 1.522 53.527 52.037 -0.052 0.000 0.627 309 A CB -0.585 18.375 19.000 -0.066 0.000 0.815 309 A HN 0.634 nan 8.150 nan 0.000 0.443 310 E N -0.830 119.355 120.200 -0.025 0.000 2.445 310 E HA 0.036 4.390 4.350 0.006 0.000 0.189 310 E C -0.041 176.566 176.600 0.013 0.000 1.069 310 E CA 0.405 56.800 56.400 -0.007 0.000 0.871 310 E CB -0.255 29.421 29.700 -0.040 0.000 0.991 310 E HN 0.546 nan 8.360 nan 0.000 0.481 311 N N 0.525 119.242 118.700 0.029 0.000 2.200 311 N HA 0.252 4.995 4.740 0.006 0.000 0.224 311 N C -0.625 174.928 175.510 0.072 0.000 1.179 311 N CA -0.201 52.886 53.050 0.061 0.000 0.877 311 N CB 0.781 39.333 38.487 0.108 0.000 1.072 311 N HN 0.126 nan 8.380 nan 0.000 0.519 312 I N 1.415 122.007 120.570 0.037 0.000 2.416 312 I HA 0.102 4.275 4.170 0.006 0.000 0.288 312 I C 0.008 176.099 176.117 -0.042 0.000 1.051 312 I CA -0.303 60.979 61.300 -0.030 0.000 1.375 312 I CB 0.660 38.533 38.000 -0.212 0.000 1.407 312 I HN -0.203 nan 8.210 nan 0.000 0.516 313 K N 7.245 127.634 120.400 -0.018 0.000 2.240 313 K HA 0.427 4.750 4.320 0.006 0.000 0.271 313 K C -0.851 175.760 176.600 0.018 0.000 1.018 313 K CA -0.475 55.851 56.287 0.064 0.000 0.874 313 K CB 1.075 33.626 32.500 0.085 0.000 1.098 313 K HN 0.227 nan 8.250 nan 0.000 0.458 314 F N 0.888 120.922 119.950 0.139 0.000 2.385 314 F HA 0.392 4.922 4.527 0.006 0.000 0.336 314 F C 1.585 177.459 175.800 0.124 0.000 1.100 314 F CA 0.364 58.463 58.000 0.164 0.000 1.116 314 F CB 0.867 39.931 39.000 0.107 0.000 1.166 314 F HN 0.835 nan 8.300 nan 0.000 0.511 315 G N 0.000 108.971 108.800 0.285 0.000 5.446 315 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 315 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 315 G CA 0.000 45.209 45.100 0.182 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925