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 1e7p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFQLDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVE LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N -2.059 112.482 114.554 -0.022 0.000 2.849 2 T HA 0.566 4.912 4.350 -0.007 0.000 0.276 2 T C 0.372 175.051 174.700 -0.036 0.000 0.971 2 T CA -0.053 62.032 62.100 -0.025 0.000 0.949 2 T CB 0.735 69.592 68.868 -0.018 0.000 1.093 2 T HN 0.734 nan 8.240 nan 0.000 0.545 3 N N 0.465 119.144 118.700 -0.035 0.000 2.376 3 N HA -0.007 4.729 4.740 -0.007 0.000 0.177 3 N C 1.682 177.168 175.510 -0.041 0.000 1.024 3 N CA 0.566 53.588 53.050 -0.046 0.000 0.893 3 N CB -0.019 38.445 38.487 -0.038 0.000 0.980 3 N HN 0.732 nan 8.380 nan 0.000 0.439 4 E N -0.282 119.903 120.200 -0.025 0.000 2.502 4 E HA 0.030 4.376 4.350 -0.007 0.000 0.194 4 E C 1.230 177.825 176.600 -0.008 0.000 1.062 4 E CA 0.275 56.667 56.400 -0.014 0.000 0.867 4 E CB -0.010 29.686 29.700 -0.007 0.000 0.888 4 E HN 0.209 nan 8.360 nan 0.000 0.510 5 S N 0.903 116.593 115.700 -0.016 0.000 2.387 5 S HA 0.031 4.497 4.470 -0.007 0.000 0.221 5 S C 2.024 176.618 174.600 -0.010 0.000 1.041 5 S CA 0.042 58.239 58.200 -0.006 0.000 0.959 5 S CB -0.141 63.052 63.200 -0.011 0.000 0.843 5 S HN 0.205 nan 8.310 nan 0.000 0.488 6 I N 1.815 122.349 120.570 -0.059 0.000 2.113 6 I HA -0.188 3.977 4.170 -0.007 0.000 0.238 6 I C 2.386 178.452 176.117 -0.086 0.000 1.070 6 I CA 1.307 62.518 61.300 -0.148 0.000 1.332 6 I CB -0.583 37.266 38.000 -0.251 0.000 1.044 6 I HN 0.307 nan 8.210 nan 0.000 0.402 7 L N 0.408 121.599 121.223 -0.055 0.000 1.990 7 L HA -0.279 4.056 4.340 -0.007 0.000 0.213 7 L C 2.658 179.563 176.870 0.060 0.000 1.072 7 L CA 1.800 56.645 54.840 0.007 0.000 0.755 7 L CB -0.734 41.324 42.059 -0.002 0.000 0.889 7 L HN 0.356 nan 8.230 nan 0.000 0.432 8 E N -0.705 119.522 120.200 0.044 0.000 2.265 8 E HA -0.218 4.128 4.350 -0.007 0.000 0.196 8 E C 2.229 178.878 176.600 0.083 0.000 0.996 8 E CA 1.142 57.575 56.400 0.053 0.000 0.832 8 E CB 0.153 29.875 29.700 0.037 0.000 0.756 8 E HN 0.337 nan 8.360 nan 0.000 0.491 9 S N -1.048 114.726 115.700 0.124 0.000 2.404 9 S HA -0.055 4.411 4.470 -0.007 0.000 0.223 9 S C 1.436 176.192 174.600 0.260 0.000 1.040 9 S CA 0.276 58.585 58.200 0.182 0.000 0.957 9 S CB -0.110 63.224 63.200 0.223 0.000 0.826 9 S HN 0.352 nan 8.310 nan 0.000 0.491 10 Y N 2.068 122.371 120.300 0.005 0.000 2.561 10 Y HA 0.175 4.722 4.550 -0.005 0.000 0.291 10 Y C 2.617 178.520 175.900 0.004 0.000 1.141 10 Y CA 0.480 58.583 58.100 0.005 0.000 1.303 10 Y CB -0.124 38.339 38.460 0.004 0.000 1.015 10 Y HN 0.509 nan 8.280 nan 0.000 0.547 11 S N -3.345 112.437 115.700 0.136 0.000 2.619 11 S HA 0.387 4.853 4.470 -0.007 0.000 0.238 11 S C 1.652 176.279 174.600 0.045 0.000 1.068 11 S CA 0.352 58.595 58.200 0.072 0.000 0.926 11 S CB 0.464 63.704 63.200 0.068 0.000 0.864 11 S HN 0.348 nan 8.310 nan 0.000 0.493 12 G N 0.595 109.425 108.800 0.051 0.000 2.132 12 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.228 12 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.228 12 G C -0.171 174.747 174.900 0.030 0.000 1.000 12 G CA 0.128 45.249 45.100 0.035 0.000 0.693 12 G HN 1.344 nan 8.290 nan 0.000 0.515 13 V N 0.572 120.507 119.914 0.034 0.000 3.012 13 V HA 0.762 4.878 4.120 -0.007 0.000 0.307 13 V C 0.684 176.794 176.094 0.027 0.000 1.166 13 V CA 0.239 62.556 62.300 0.027 0.000 0.974 13 V CB 2.127 33.964 31.823 0.024 0.000 1.040 13 V HN 0.984 nan 8.190 nan 0.000 0.428 14 T N 4.196 118.764 114.554 0.022 0.000 2.903 14 T HA 0.181 4.527 4.350 -0.007 0.000 0.314 14 T C -1.944 172.766 174.700 0.016 0.000 1.078 14 T CA -0.624 61.487 62.100 0.018 0.000 1.114 14 T CB 0.455 69.332 68.868 0.015 0.000 0.987 14 T HN 0.589 nan 8.240 nan 0.000 0.548 15 P HA -0.152 nan 4.420 nan 0.000 0.219 15 P C 0.994 178.299 177.300 0.009 0.000 1.144 15 P CA 1.154 64.260 63.100 0.010 0.000 0.806 15 P CB -0.105 31.598 31.700 0.004 0.000 0.771 16 E N -1.068 119.137 120.200 0.009 0.000 2.419 16 E HA 0.099 4.444 4.350 -0.007 0.000 0.190 16 E C 0.067 176.673 176.600 0.010 0.000 1.040 16 E CA -0.587 55.818 56.400 0.009 0.000 0.900 16 E CB -0.345 29.359 29.700 0.007 0.000 1.054 16 E HN -0.069 nan 8.360 nan 0.000 0.462 17 R N 1.329 121.837 120.500 0.013 0.000 3.084 17 R HA -0.176 4.160 4.340 -0.007 0.000 0.258 17 R C -1.415 174.893 176.300 0.014 0.000 0.914 17 R CA 0.740 56.848 56.100 0.014 0.000 0.646 17 R CB -1.149 29.158 30.300 0.013 0.000 1.330 17 R HN 0.290 nan 8.270 nan 0.000 0.465 18 K N 1.528 121.937 120.400 0.015 0.000 2.551 18 K HA 0.277 4.592 4.320 -0.007 0.000 0.269 18 K C -0.964 175.647 176.600 0.019 0.000 0.949 18 K CA -1.173 55.123 56.287 0.016 0.000 0.849 18 K CB 1.700 34.209 32.500 0.015 0.000 1.411 18 K HN 0.090 nan 8.250 nan 0.000 0.432 19 K N 1.379 121.790 120.400 0.019 0.000 2.412 19 K HA 0.073 4.389 4.320 -0.007 0.000 0.284 19 K C 0.213 176.828 176.600 0.025 0.000 1.046 19 K CA 0.016 56.317 56.287 0.022 0.000 0.999 19 K CB 0.961 33.474 32.500 0.021 0.000 0.941 19 K HN 0.438 nan 8.250 nan 0.000 0.474 20 S N 2.170 117.886 115.700 0.026 0.000 2.593 20 S HA -0.109 4.357 4.470 -0.007 0.000 0.303 20 S C 1.164 175.784 174.600 0.034 0.000 1.267 20 S CA -0.172 58.045 58.200 0.028 0.000 1.047 20 S CB 0.389 63.606 63.200 0.029 0.000 0.777 20 S HN 0.476 nan 8.310 nan 0.000 0.498 21 R N 3.672 124.193 120.500 0.034 0.000 2.246 21 R HA 0.097 4.433 4.340 -0.007 0.000 0.199 21 R C 2.113 178.448 176.300 0.058 0.000 0.984 21 R CA 0.202 56.328 56.100 0.044 0.000 1.015 21 R CB -0.773 29.548 30.300 0.035 0.000 0.930 21 R HN 0.600 nan 8.270 nan 0.000 0.475 22 M N 1.376 121.006 119.600 0.050 0.000 2.270 22 M HA -0.180 4.295 4.480 -0.007 0.000 0.254 22 M C -0.693 175.657 176.300 0.084 0.000 1.072 22 M CA 2.152 57.487 55.300 0.058 0.000 1.077 22 M CB -2.015 30.610 32.600 0.041 0.000 1.288 22 M HN -0.079 nan 8.290 nan 0.000 0.424 23 P HA -0.134 nan 4.420 nan 0.000 0.219 23 P C 0.876 178.255 177.300 0.132 0.000 1.144 23 P CA 2.053 65.205 63.100 0.087 0.000 0.806 23 P CB -0.177 31.560 31.700 0.062 0.000 0.771 24 A N -0.956 121.951 122.820 0.146 0.000 1.924 24 A HA -0.021 4.295 4.320 -0.007 0.000 0.211 24 A C 2.045 179.795 177.584 0.277 0.000 1.198 24 A CA 0.880 53.039 52.037 0.203 0.000 0.657 24 A CB -0.548 18.547 19.000 0.157 0.000 0.852 24 A HN 0.047 nan 8.150 nan 0.000 0.454 25 K N -0.097 120.437 120.400 0.223 0.000 2.147 25 K HA 0.010 4.325 4.320 -0.007 0.000 0.205 25 K C 1.692 178.567 176.600 0.459 0.000 1.049 25 K CA 1.204 57.668 56.287 0.296 0.000 0.936 25 K CB -0.287 32.311 32.500 0.164 0.000 0.722 25 K HN 0.419 nan 8.250 nan 0.000 0.446 26 L N 0.354 121.758 121.223 0.301 0.000 2.095 26 L HA -0.139 4.197 4.340 -0.007 0.000 0.204 26 L C 2.026 179.096 176.870 0.333 0.000 1.080 26 L CA 1.047 56.054 54.840 0.279 0.000 0.759 26 L CB -0.229 41.916 42.059 0.143 0.000 0.914 26 L HN 0.154 nan 8.230 nan 0.000 0.439 27 D N -1.117 119.474 120.400 0.318 0.000 2.378 27 D HA -0.229 4.407 4.640 -0.007 0.000 0.222 27 D C 1.853 178.431 176.300 0.464 0.000 0.980 27 D CA 0.548 54.745 54.000 0.328 0.000 0.907 27 D CB 0.073 41.046 40.800 0.289 0.000 0.899 27 D HN 0.338 nan 8.370 nan 0.000 0.527 28 W N -0.853 120.625 121.300 0.296 0.000 2.525 28 W HA 0.099 4.754 4.660 -0.009 0.000 0.288 28 W C 1.150 177.727 176.519 0.097 0.000 1.200 28 W CA 0.311 57.752 57.345 0.160 0.000 1.349 28 W CB -0.390 29.131 29.460 0.103 0.000 1.102 28 W HN -0.046 nan 8.180 nan 0.000 0.558 29 W N 0.827 122.290 121.300 0.272 0.000 2.467 29 W HA -0.033 4.621 4.660 -0.010 0.000 0.275 29 W C 2.581 179.112 176.519 0.020 0.000 1.239 29 W CA 1.553 58.962 57.345 0.106 0.000 1.266 29 W CB -1.010 28.590 29.460 0.233 0.000 1.112 29 W HN 0.016 nan 8.180 nan 0.000 0.576 30 Q N 0.057 120.006 119.800 0.247 0.000 2.050 30 Q HA -0.185 4.151 4.340 -0.007 0.000 0.202 30 Q C 1.949 178.007 176.000 0.097 0.000 0.980 30 Q CA 2.261 58.128 55.803 0.108 0.000 0.840 30 Q CB -0.307 28.471 28.738 0.067 0.000 0.898 30 Q HN 0.134 nan 8.270 nan 0.000 0.424 31 S N 0.548 116.299 115.700 0.084 0.000 2.371 31 S HA -0.044 4.421 4.470 -0.007 0.000 0.224 31 S C 1.930 176.457 174.600 -0.122 0.000 1.029 31 S CA 0.741 58.979 58.200 0.063 0.000 0.978 31 S CB -0.316 62.977 63.200 0.156 0.000 0.833 31 S HN 0.567 nan 8.310 nan 0.000 0.466 32 A N 2.142 124.715 122.820 -0.411 0.000 1.837 32 A HA -0.208 4.108 4.320 -0.007 0.000 0.216 32 A C 2.490 179.957 177.584 -0.194 0.000 1.210 32 A CA 2.743 54.411 52.037 -0.614 0.000 0.632 32 A CB -1.875 16.406 19.000 -1.198 0.000 0.843 32 A HN 0.620 nan 8.150 nan 0.000 0.448 33 T N -2.371 112.179 114.554 -0.007 0.000 2.778 33 T HA -0.048 4.298 4.350 -0.007 0.000 0.269 33 T C 1.802 176.623 174.700 0.203 0.000 1.050 33 T CA 1.968 64.179 62.100 0.185 0.000 1.137 33 T CB -1.032 68.014 68.868 0.296 0.000 0.860 33 T HN 0.605 nan 8.240 nan 0.000 0.468 34 G N 1.228 110.180 108.800 0.254 0.000 2.402 34 G HA2 -0.026 3.929 3.960 -0.007 0.000 0.216 34 G HA3 -0.026 3.929 3.960 -0.007 0.000 0.216 34 G C 1.434 176.352 174.900 0.031 0.000 1.162 34 G CA 0.844 46.037 45.100 0.155 0.000 0.777 34 G HN 0.504 nan 8.290 nan 0.000 0.539 35 L N -0.142 121.121 121.223 0.067 0.000 2.056 35 L HA 0.109 4.445 4.340 -0.007 0.000 0.207 35 L C 2.371 179.301 176.870 0.100 0.000 1.078 35 L CA 1.441 56.326 54.840 0.074 0.000 0.749 35 L CB -0.797 41.293 42.059 0.052 0.000 0.901 35 L HN 0.200 nan 8.230 nan 0.000 0.433 36 F N 0.544 120.471 119.950 -0.038 0.000 2.000 36 F HA -0.288 4.235 4.527 -0.008 0.000 0.296 36 F C 2.149 177.959 175.800 0.016 0.000 1.159 36 F CA 2.319 60.317 58.000 -0.003 0.000 1.183 36 F CB -1.049 37.939 39.000 -0.020 0.000 0.959 36 F HN 0.073 nan 8.300 nan 0.000 0.490 37 L N 0.300 121.217 121.223 -0.510 0.000 2.089 37 L HA -0.235 4.101 4.340 -0.007 0.000 0.213 37 L C 2.757 179.451 176.870 -0.293 0.000 1.079 37 L CA 1.464 55.936 54.840 -0.614 0.000 0.758 37 L CB -2.079 39.688 42.059 -0.487 0.000 0.891 37 L HN 0.470 nan 8.230 nan 0.000 0.433 38 G N 0.451 109.155 108.800 -0.160 0.000 2.440 38 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.218 38 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.218 38 G C 1.643 176.541 174.900 -0.003 0.000 1.154 38 G CA 0.765 45.832 45.100 -0.055 0.000 0.767 38 G HN 0.282 nan 8.290 nan 0.000 0.552 39 L N -1.100 120.139 121.223 0.026 0.000 2.127 39 L HA 0.208 4.544 4.340 -0.007 0.000 0.203 39 L C 2.502 179.438 176.870 0.109 0.000 1.080 39 L CA 0.473 55.361 54.840 0.081 0.000 0.768 39 L CB -0.514 41.621 42.059 0.127 0.000 0.924 39 L HN 0.246 nan 8.230 nan 0.000 0.444 40 F N 0.530 120.403 119.950 -0.128 0.000 2.192 40 F HA -0.298 4.226 4.527 -0.006 0.000 0.301 40 F C 2.395 178.175 175.800 -0.034 0.000 1.079 40 F CA 1.340 59.283 58.000 -0.095 0.000 1.303 40 F CB 0.047 38.821 39.000 -0.378 0.000 1.024 40 F HN 0.029 nan 8.300 nan 0.000 0.494 41 M N 0.032 119.785 119.600 0.255 0.000 2.557 41 M HA -0.033 4.443 4.480 -0.007 0.000 0.259 41 M C 1.876 178.180 176.300 0.008 0.000 1.086 41 M CA 0.994 56.360 55.300 0.110 0.000 1.096 41 M CB -0.896 31.696 32.600 -0.013 0.000 1.424 41 M HN 0.326 nan 8.290 nan 0.000 0.488 42 I N -1.668 118.893 120.570 -0.014 0.000 2.810 42 I HA 0.009 4.175 4.170 -0.007 0.000 0.262 42 I C 2.328 178.346 176.117 -0.165 0.000 1.131 42 I CA 0.673 61.895 61.300 -0.130 0.000 1.453 42 I CB -0.607 37.357 38.000 -0.060 0.000 1.161 42 I HN 0.239 nan 8.210 nan 0.000 0.444 43 G N 0.543 109.345 108.800 0.003 0.000 2.402 43 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.216 43 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.216 43 G C 1.633 176.603 174.900 0.117 0.000 1.162 43 G CA 0.724 45.884 45.100 0.101 0.000 0.777 43 G HN 0.403 nan 8.290 nan 0.000 0.539 44 H N -0.036 118.965 119.070 -0.116 0.000 2.491 44 H HA 0.047 4.599 4.556 -0.006 0.000 0.290 44 H C 2.120 177.348 175.328 -0.167 0.000 1.050 44 H CA 1.400 57.388 56.048 -0.100 0.000 1.309 44 H CB -0.004 29.668 29.762 -0.149 0.000 1.392 44 H HN 0.303 nan 8.280 nan 0.000 0.554 45 M N -0.343 119.265 119.600 0.012 0.000 2.562 45 M HA 0.031 4.507 4.480 -0.007 0.000 0.257 45 M C 0.425 176.636 176.300 -0.149 0.000 1.099 45 M CA 0.747 55.968 55.300 -0.132 0.000 1.099 45 M CB -0.375 32.065 32.600 -0.267 0.000 1.427 45 M HN 0.108 nan 8.290 nan 0.000 0.489 46 F N -1.474 118.481 119.950 0.009 0.000 2.490 46 F HA 0.165 4.689 4.527 -0.006 0.000 0.280 46 F C 1.811 177.627 175.800 0.028 0.000 1.030 46 F CA 0.194 58.215 58.000 0.036 0.000 1.367 46 F CB -1.565 37.495 39.000 0.100 0.000 1.131 46 F HN 0.214 nan 8.300 nan 0.000 0.632 47 F N 0.413 120.418 119.950 0.092 0.000 2.287 47 F HA -0.141 4.381 4.527 -0.007 0.000 0.301 47 F C 1.515 177.203 175.800 -0.186 0.000 1.069 47 F CA 1.140 59.085 58.000 -0.091 0.000 1.372 47 F CB -1.146 37.756 39.000 -0.164 0.000 1.056 47 F HN -0.145 nan 8.300 nan 0.000 0.523 48 V N 0.247 119.851 119.914 -0.515 0.000 3.263 48 V HA -0.044 4.072 4.120 -0.007 0.000 0.248 48 V C 2.148 178.152 176.094 -0.150 0.000 1.145 48 V CA 1.144 63.093 62.300 -0.585 0.000 1.107 48 V CB -0.157 31.115 31.823 -0.917 0.000 0.797 48 V HN 0.539 nan 8.190 nan 0.000 0.467 49 S N 0.172 115.850 115.700 -0.037 0.000 2.786 49 S HA -0.075 4.391 4.470 -0.007 0.000 0.223 49 S C 1.541 176.169 174.600 0.047 0.000 0.956 49 S CA 0.724 58.952 58.200 0.046 0.000 0.961 49 S CB -0.707 62.563 63.200 0.118 0.000 0.784 49 S HN 0.701 nan 8.310 nan 0.000 0.519 50 T N -1.747 112.827 114.554 0.033 0.000 3.129 50 T HA 0.262 4.608 4.350 -0.007 0.000 0.251 50 T C 1.125 175.814 174.700 -0.020 0.000 1.117 50 T CA -0.178 61.944 62.100 0.037 0.000 1.034 50 T CB -0.459 68.463 68.868 0.089 0.000 0.968 50 T HN 0.337 nan 8.240 nan 0.000 0.526 51 I N 0.794 121.306 120.570 -0.097 0.000 3.291 51 I HA 0.308 4.474 4.170 -0.007 0.000 0.279 51 I C 1.360 177.350 176.117 -0.212 0.000 1.294 51 I CA 0.268 61.417 61.300 -0.251 0.000 1.428 51 I CB -0.261 37.304 38.000 -0.725 0.000 1.070 51 I HN 0.317 nan 8.210 nan 0.000 0.478 52 L N 0.244 121.393 121.223 -0.123 0.000 2.629 52 L HA 0.165 4.501 4.340 -0.007 0.000 0.230 52 L C -0.029 176.807 176.870 -0.057 0.000 1.151 52 L CA 0.152 54.938 54.840 -0.091 0.000 0.924 52 L CB -0.263 41.762 42.059 -0.056 0.000 1.137 52 L HN 0.048 nan 8.230 nan 0.000 0.457 53 L N 0.736 121.929 121.223 -0.049 0.000 2.488 53 L HA 0.488 4.824 4.340 -0.007 0.000 0.250 53 L C 0.445 177.300 176.870 -0.024 0.000 1.280 53 L CA -0.610 54.214 54.840 -0.027 0.000 0.929 53 L CB 0.865 42.922 42.059 -0.004 0.000 1.200 53 L HN 0.141 nan 8.230 nan 0.000 0.495 54 G N 0.626 109.405 108.800 -0.034 0.000 3.222 54 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.685 54 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.685 54 G C 0.297 175.193 174.900 -0.007 0.000 1.498 54 G CA -0.261 44.827 45.100 -0.020 0.000 1.195 54 G HN 0.658 nan 8.290 nan 0.000 0.602 55 D N 1.096 121.501 120.400 0.008 0.000 2.221 55 D HA -0.126 4.509 4.640 -0.007 0.000 0.204 55 D C 2.318 178.661 176.300 0.071 0.000 0.982 55 D CA 1.523 55.546 54.000 0.039 0.000 0.857 55 D CB -0.024 40.826 40.800 0.084 0.000 0.934 55 D HN 0.662 nan 8.370 nan 0.000 0.475 56 N N 0.834 119.575 118.700 0.068 0.000 2.106 56 N HA -0.108 4.628 4.740 -0.007 0.000 0.188 56 N C 1.977 177.544 175.510 0.095 0.000 1.029 56 N CA 0.899 53.996 53.050 0.078 0.000 0.848 56 N CB -0.597 37.919 38.487 0.049 0.000 1.007 56 N HN 0.129 nan 8.380 nan 0.000 0.423 57 V N 1.943 121.895 119.914 0.063 0.000 2.287 57 V HA -0.195 3.921 4.120 -0.007 0.000 0.248 57 V C 2.706 178.945 176.094 0.241 0.000 1.053 57 V CA 1.533 63.896 62.300 0.104 0.000 1.027 57 V CB -0.619 31.232 31.823 0.046 0.000 0.646 57 V HN 0.300 nan 8.190 nan 0.000 0.447 58 M N 0.267 119.951 119.600 0.141 0.000 2.099 58 M HA -0.112 4.364 4.480 -0.007 0.000 0.262 58 M C 2.195 178.572 176.300 0.128 0.000 1.067 58 M CA 2.054 57.425 55.300 0.118 0.000 1.124 58 M CB -0.899 31.724 32.600 0.037 0.000 1.353 58 M HN 0.409 nan 8.290 nan 0.000 0.410 59 L N 0.319 121.612 121.223 0.117 0.000 2.187 59 L HA -0.186 4.150 4.340 -0.007 0.000 0.213 59 L C 2.015 178.962 176.870 0.129 0.000 1.100 59 L CA 1.926 56.814 54.840 0.080 0.000 0.765 59 L CB -1.121 40.944 42.059 0.011 0.000 0.904 59 L HN 0.557 nan 8.230 nan 0.000 0.437 60 W N 0.293 121.589 121.300 -0.008 0.000 2.381 60 W HA -0.171 4.485 4.660 -0.007 0.000 0.321 60 W C 2.583 179.111 176.519 0.014 0.000 1.196 60 W CA 3.123 60.473 57.345 0.009 0.000 1.304 60 W CB -0.999 28.478 29.460 0.028 0.000 1.166 60 W HN 0.148 nan 8.180 nan 0.000 0.473 61 V N 0.658 120.552 119.914 -0.034 0.000 2.380 61 V HA -0.321 3.795 4.120 -0.007 0.000 0.251 61 V C 2.092 178.029 176.094 -0.262 0.000 1.063 61 V CA 3.109 65.229 62.300 -0.299 0.000 1.055 61 V CB -2.222 29.555 31.823 -0.076 0.000 0.657 61 V HN 0.424 nan 8.190 nan 0.000 0.455 62 T N -2.266 112.208 114.554 -0.134 0.000 2.881 62 T HA -0.191 4.155 4.350 -0.007 0.000 0.270 62 T C 1.799 176.444 174.700 -0.092 0.000 1.068 62 T CA 1.844 63.877 62.100 -0.112 0.000 1.131 62 T CB -0.401 68.447 68.868 -0.034 0.000 0.871 62 T HN 0.579 nan 8.240 nan 0.000 0.479 63 K N 1.163 121.486 120.400 -0.128 0.000 2.021 63 K HA 0.113 4.429 4.320 -0.007 0.000 0.205 63 K C 2.513 178.965 176.600 -0.247 0.000 1.047 63 K CA 0.891 57.089 56.287 -0.149 0.000 0.943 63 K CB 0.015 32.441 32.500 -0.124 0.000 0.725 63 K HN 0.354 nan 8.250 nan 0.000 0.439 64 K N -0.066 120.124 120.400 -0.352 0.000 2.218 64 K HA -0.167 4.149 4.320 -0.007 0.000 0.205 64 K C 1.806 178.251 176.600 -0.257 0.000 1.046 64 K CA 1.207 57.216 56.287 -0.463 0.000 0.933 64 K CB -0.251 32.016 32.500 -0.388 0.000 0.728 64 K HN 0.043 nan 8.250 nan 0.000 0.454 65 F N 2.235 121.968 119.950 -0.362 0.000 2.365 65 F HA -0.075 4.448 4.527 -0.007 0.000 0.300 65 F C 1.797 177.441 175.800 -0.260 0.000 1.090 65 F CA 1.166 58.979 58.000 -0.312 0.000 1.408 65 F CB -0.078 38.709 39.000 -0.354 0.000 1.060 65 F HN 0.056 nan 8.300 nan 0.000 0.534 66 Q N 0.032 119.760 119.800 -0.119 0.000 2.280 66 Q HA 0.188 4.524 4.340 -0.007 0.000 0.201 66 Q C 0.274 176.119 176.000 -0.258 0.000 0.890 66 Q CA -0.065 55.638 55.803 -0.165 0.000 0.947 66 Q CB 0.187 28.853 28.738 -0.119 0.000 1.081 66 Q HN 0.303 nan 8.270 nan 0.000 0.502 67 L N 2.575 123.564 121.223 -0.391 0.000 3.762 67 L HA -0.296 4.040 4.340 -0.007 0.000 0.460 67 L C 1.076 177.684 176.870 -0.437 0.000 1.255 67 L CA 0.353 54.894 54.840 -0.499 0.000 0.783 67 L CB -1.509 40.460 42.059 -0.150 0.000 1.600 67 L HN 0.437 nan 8.230 nan 0.000 0.862 68 D N 1.396 121.431 120.400 -0.608 0.000 2.117 68 D HA -0.227 4.409 4.640 -0.007 0.000 0.197 68 D C 1.439 177.659 176.300 -0.133 0.000 0.987 68 D CA 1.838 55.670 54.000 -0.280 0.000 0.829 68 D CB -0.360 40.304 40.800 -0.227 0.000 0.961 68 D HN 0.625 nan 8.370 nan 0.000 0.460 69 F N -0.160 119.830 119.950 0.068 0.000 2.707 69 F HA 0.402 4.925 4.527 -0.007 0.000 0.299 69 F C 1.202 177.048 175.800 0.077 0.000 1.259 69 F CA -0.989 57.050 58.000 0.066 0.000 1.437 69 F CB -0.954 38.079 39.000 0.054 0.000 1.071 69 F HN -0.000 nan 8.300 nan 0.000 0.518 70 I N -2.581 118.204 120.570 0.358 0.000 4.239 70 I HA 0.122 4.288 4.170 -0.007 0.000 0.282 70 I C -0.645 175.577 176.117 0.175 0.000 1.112 70 I CA -0.035 61.459 61.300 0.323 0.000 1.324 70 I CB 0.346 38.654 38.000 0.514 0.000 1.786 70 I HN -0.209 nan 8.210 nan 0.000 0.427 71 F N 3.219 123.181 119.950 0.020 0.000 2.307 71 F HA 0.417 4.941 4.527 -0.006 0.000 0.369 71 F C 0.985 176.772 175.800 -0.021 0.000 1.076 71 F CA -0.611 57.388 58.000 -0.002 0.000 1.149 71 F CB 0.218 39.210 39.000 -0.014 0.000 1.410 71 F HN 0.029 nan 8.300 nan 0.000 0.481 72 E N 1.696 121.949 120.200 0.088 0.000 3.357 72 E HA -0.303 4.043 4.350 -0.007 0.000 0.416 72 E C 1.556 178.185 176.600 0.048 0.000 1.565 72 E CA 2.030 58.463 56.400 0.056 0.000 1.422 72 E CB -1.083 28.649 29.700 0.053 0.000 1.536 72 E HN 0.687 nan 8.360 nan 0.000 0.459 73 G N 0.267 109.088 108.800 0.035 0.000 2.944 73 G HA2 0.484 4.439 3.960 -0.007 0.000 0.223 73 G HA3 0.484 4.439 3.960 -0.007 0.000 0.223 73 G C 0.288 175.181 174.900 -0.011 0.000 1.071 73 G CA 0.913 46.025 45.100 0.019 0.000 0.806 73 G HN 0.668 nan 8.290 nan 0.000 0.538 74 G N -0.207 108.589 108.800 -0.007 0.000 2.473 74 G HA2 0.464 4.420 3.960 -0.007 0.000 0.298 74 G HA3 0.464 4.420 3.960 -0.007 0.000 0.298 74 G C -1.872 173.017 174.900 -0.018 0.000 1.575 74 G CA -0.627 44.451 45.100 -0.037 0.000 0.846 74 G HN -0.025 nan 8.290 nan 0.000 0.585 75 K N 2.440 122.803 120.400 -0.061 0.000 2.723 75 K HA 0.324 4.639 4.320 -0.007 0.000 0.229 75 K C -1.970 174.562 176.600 -0.112 0.000 1.022 75 K CA -1.731 54.510 56.287 -0.078 0.000 1.045 75 K CB 3.100 35.516 32.500 -0.140 0.000 1.227 75 K HN 0.318 nan 8.250 nan 0.000 0.516 76 P HA -0.134 nan 4.420 nan 0.000 0.217 76 P C 1.363 178.565 177.300 -0.165 0.000 1.150 76 P CA 0.770 63.808 63.100 -0.103 0.000 0.832 76 P CB 0.442 32.091 31.700 -0.086 0.000 0.787 77 I N -0.540 119.905 120.570 -0.208 0.000 2.850 77 I HA -0.142 4.024 4.170 -0.007 0.000 0.266 77 I C 2.057 177.865 176.117 -0.515 0.000 1.257 77 I CA 0.645 61.719 61.300 -0.377 0.000 1.465 77 I CB -0.042 37.771 38.000 -0.312 0.000 1.091 77 I HN -0.203 nan 8.210 nan 0.000 0.467 78 V N -0.085 119.680 119.914 -0.249 0.000 2.591 78 V HA -0.147 3.969 4.120 -0.007 0.000 0.249 78 V C 2.194 178.246 176.094 -0.070 0.000 1.053 78 V CA 1.491 63.733 62.300 -0.096 0.000 1.068 78 V CB 0.416 32.146 31.823 -0.155 0.000 0.689 78 V HN 0.339 nan 8.190 nan 0.000 0.462 79 V N -0.552 119.302 119.914 -0.100 0.000 2.488 79 V HA -0.134 3.982 4.120 -0.007 0.000 0.246 79 V C 2.518 178.591 176.094 -0.034 0.000 1.046 79 V CA 1.939 64.231 62.300 -0.014 0.000 1.053 79 V CB -0.546 31.300 31.823 0.039 0.000 0.679 79 V HN 0.552 nan 8.190 nan 0.000 0.458 80 S N -0.104 115.484 115.700 -0.187 0.000 2.440 80 S HA -0.102 4.364 4.470 -0.007 0.000 0.238 80 S C 1.640 176.162 174.600 -0.131 0.000 1.010 80 S CA 1.520 59.583 58.200 -0.228 0.000 0.972 80 S CB -0.436 62.525 63.200 -0.399 0.000 0.774 80 S HN 0.637 nan 8.310 nan 0.000 0.501 81 F N -0.040 119.920 119.950 0.017 0.000 2.512 81 F HA 0.115 4.638 4.527 -0.007 0.000 0.296 81 F C 1.608 177.475 175.800 0.112 0.000 1.110 81 F CA -0.078 57.946 58.000 0.039 0.000 1.446 81 F CB 0.062 39.045 39.000 -0.028 0.000 1.092 81 F HN 0.165 nan 8.300 nan 0.000 0.554 82 L N -0.343 121.047 121.223 0.279 0.000 2.202 82 L HA 0.076 4.412 4.340 -0.007 0.000 0.205 82 L C 2.441 179.521 176.870 0.349 0.000 1.083 82 L CA 1.227 56.258 54.840 0.318 0.000 0.790 82 L CB -1.177 41.011 42.059 0.215 0.000 0.942 82 L HN 0.015 nan 8.230 nan 0.000 0.452 83 A N -0.505 122.451 122.820 0.228 0.000 1.840 83 A HA -0.018 4.298 4.320 -0.007 0.000 0.214 83 A C 2.446 180.150 177.584 0.200 0.000 1.198 83 A CA 1.368 53.487 52.037 0.137 0.000 0.608 83 A CB -1.050 17.956 19.000 0.011 0.000 0.839 83 A HN 0.305 nan 8.150 nan 0.000 0.443 84 A N -1.367 121.588 122.820 0.223 0.000 2.042 84 A HA -0.134 4.182 4.320 -0.007 0.000 0.222 84 A C 1.984 179.781 177.584 0.354 0.000 1.167 84 A CA 1.965 54.180 52.037 0.298 0.000 0.649 84 A CB -0.658 18.511 19.000 0.282 0.000 0.809 84 A HN 0.732 nan 8.150 nan 0.000 0.457 85 F N 0.184 120.260 119.950 0.210 0.000 2.164 85 F HA 0.023 4.547 4.527 -0.006 0.000 0.287 85 F C 1.921 177.851 175.800 0.217 0.000 1.086 85 F CA 1.441 59.551 58.000 0.184 0.000 1.249 85 F CB -0.348 38.748 39.000 0.159 0.000 1.059 85 F HN -0.056 nan 8.300 nan 0.000 0.490 86 V N 1.274 121.225 119.914 0.061 0.000 3.488 86 V HA -0.224 3.892 4.120 -0.007 0.000 0.273 86 V C 1.835 177.922 176.094 -0.012 0.000 1.209 86 V CA 1.408 63.639 62.300 -0.115 0.000 1.179 86 V CB -1.672 30.013 31.823 -0.230 0.000 0.842 86 V HN 0.503 nan 8.190 nan 0.000 0.515 87 F N -0.005 119.889 119.950 -0.093 0.000 2.678 87 F HA 0.222 4.745 4.527 -0.007 0.000 0.291 87 F C 2.182 178.017 175.800 0.057 0.000 1.123 87 F CA 0.556 58.536 58.000 -0.033 0.000 1.395 87 F CB 0.263 39.255 39.000 -0.013 0.000 1.121 87 F HN 0.196 nan 8.300 nan 0.000 0.592 88 A N -0.166 122.677 122.820 0.038 0.000 1.935 88 A HA -0.008 4.308 4.320 -0.007 0.000 0.214 88 A C 1.730 179.287 177.584 -0.044 0.000 1.178 88 A CA 1.159 53.156 52.037 -0.066 0.000 0.640 88 A CB -0.856 18.121 19.000 -0.039 0.000 0.825 88 A HN 0.156 nan 8.150 nan 0.000 0.447 89 V N -0.542 119.314 119.914 -0.097 0.000 3.573 89 V HA -0.045 4.071 4.120 -0.007 0.000 0.270 89 V C 1.711 177.869 176.094 0.108 0.000 1.221 89 V CA 1.133 63.436 62.300 0.005 0.000 1.163 89 V CB -1.108 30.723 31.823 0.013 0.000 0.847 89 V HN 0.606 nan 8.190 nan 0.000 0.468 90 F N 0.666 120.596 119.950 -0.034 0.000 2.222 90 F HA 0.118 4.643 4.527 -0.003 0.000 0.285 90 F C 1.979 177.805 175.800 0.043 0.000 1.068 90 F CA 1.156 59.148 58.000 -0.014 0.000 1.265 90 F CB -0.054 38.998 39.000 0.085 0.000 1.087 90 F HN 0.029 nan 8.300 nan 0.000 0.511 91 I N 0.942 121.564 120.570 0.088 0.000 2.118 91 I HA -0.362 3.804 4.170 -0.007 0.000 0.241 91 I C 2.721 178.837 176.117 -0.001 0.000 1.070 91 I CA 1.488 62.776 61.300 -0.019 0.000 1.327 91 I CB -1.148 36.810 38.000 -0.069 0.000 1.034 91 I HN 0.287 nan 8.210 nan 0.000 0.405 92 A N 0.221 123.055 122.820 0.024 0.000 1.927 92 A HA -0.353 3.963 4.320 -0.007 0.000 0.220 92 A C 2.176 179.843 177.584 0.138 0.000 1.185 92 A CA 2.528 54.618 52.037 0.088 0.000 0.639 92 A CB -1.205 17.859 19.000 0.107 0.000 0.820 92 A HN 0.613 nan 8.150 nan 0.000 0.451 93 H N -0.359 118.701 119.070 -0.017 0.000 2.293 93 H HA 0.031 4.584 4.556 -0.004 0.000 0.300 93 H C 2.250 177.496 175.328 -0.136 0.000 1.082 93 H CA 2.220 58.229 56.048 -0.066 0.000 1.308 93 H CB -0.331 29.343 29.762 -0.146 0.000 1.375 93 H HN 0.404 nan 8.280 nan 0.000 0.495 94 A N 0.408 123.139 122.820 -0.149 0.000 1.859 94 A HA -0.233 4.083 4.320 -0.007 0.000 0.217 94 A C 2.399 179.921 177.584 -0.104 0.000 1.198 94 A CA 1.759 53.645 52.037 -0.251 0.000 0.629 94 A CB -1.507 17.348 19.000 -0.242 0.000 0.830 94 A HN 0.625 nan 8.150 nan 0.000 0.446 95 F N 0.336 120.226 119.950 -0.099 0.000 2.192 95 F HA -0.138 4.391 4.527 0.003 0.000 0.301 95 F C 1.708 177.450 175.800 -0.097 0.000 1.079 95 F CA 1.739 59.706 58.000 -0.055 0.000 1.303 95 F CB -0.028 38.953 39.000 -0.031 0.000 1.024 95 F HN 0.140 nan 8.300 nan 0.000 0.494 96 L N -1.012 120.154 121.223 -0.095 0.000 2.513 96 L HA 0.189 4.525 4.340 -0.007 0.000 0.222 96 L C 2.171 178.882 176.870 -0.265 0.000 1.096 96 L CA 0.735 55.468 54.840 -0.178 0.000 0.857 96 L CB -0.613 41.445 42.059 -0.002 0.000 1.026 96 L HN 0.167 nan 8.230 nan 0.000 0.469 97 A N 0.285 122.872 122.820 -0.388 0.000 2.303 97 A HA 0.070 4.386 4.320 -0.007 0.000 0.217 97 A C 2.018 179.259 177.584 -0.572 0.000 1.205 97 A CA -0.115 51.652 52.037 -0.450 0.000 0.875 97 A CB -0.114 18.504 19.000 -0.637 0.000 0.910 97 A HN 0.440 nan 8.150 nan 0.000 0.501 98 M N -1.634 117.602 119.600 -0.607 0.000 2.561 98 M HA 0.176 4.652 4.480 -0.007 0.000 0.238 98 M C 1.312 177.329 176.300 -0.472 0.000 1.131 98 M CA 0.651 55.396 55.300 -0.925 0.000 1.046 98 M CB -0.221 32.099 32.600 -0.468 0.000 1.532 98 M HN 0.212 nan 8.290 nan 0.000 0.497 99 R N 1.008 121.323 120.500 -0.308 0.000 2.115 99 R HA 0.013 4.349 4.340 -0.007 0.000 0.226 99 R C 1.260 177.533 176.300 -0.044 0.000 1.100 99 R CA 0.893 56.903 56.100 -0.149 0.000 0.980 99 R CB -0.288 29.922 30.300 -0.150 0.000 0.875 99 R HN 0.198 nan 8.270 nan 0.000 0.445 100 K N 0.423 120.787 120.400 -0.059 0.000 2.591 100 K HA 0.122 4.438 4.320 -0.007 0.000 0.197 100 K C -0.455 176.357 176.600 0.353 0.000 1.026 100 K CA 0.179 56.538 56.287 0.121 0.000 1.127 100 K CB -0.235 32.360 32.500 0.157 0.000 0.871 100 K HN 0.018 nan 8.250 nan 0.000 0.507 101 F N 0.713 120.729 119.950 0.109 0.000 2.371 101 F HA 0.260 4.776 4.527 -0.019 0.000 0.329 101 F C -1.500 174.364 175.800 0.107 0.000 1.107 101 F CA -2.780 55.276 58.000 0.095 0.000 1.137 101 F CB 0.985 40.002 39.000 0.028 0.000 1.214 101 F HN -0.116 nan 8.300 nan 0.000 0.536 102 P HA 0.253 nan 4.420 nan 0.000 0.274 102 P C -0.847 176.534 177.300 0.135 0.000 1.231 102 P CA -0.057 63.140 63.100 0.162 0.000 0.790 102 P CB 1.011 32.809 31.700 0.164 0.000 0.951 103 I N 2.456 123.103 120.570 0.127 0.000 2.662 103 I HA 0.257 4.423 4.170 -0.007 0.000 0.258 103 I C -1.841 174.329 176.117 0.089 0.000 1.489 103 I CA -0.122 61.238 61.300 0.100 0.000 0.931 103 I CB -0.011 38.059 38.000 0.116 0.000 1.436 103 I HN 0.558 nan 8.210 nan 0.000 0.512 104 N N 3.177 121.936 118.700 0.098 0.000 6.064 104 N HA -0.150 4.586 4.740 -0.007 0.000 0.169 104 N C -0.286 175.316 175.510 0.154 0.000 1.017 104 N CA -0.510 52.603 53.050 0.105 0.000 0.852 104 N CB -0.048 38.494 38.487 0.091 0.000 1.630 104 N HN 0.202 nan 8.380 nan 0.000 0.637 105 Y N 1.622 121.937 120.300 0.025 0.000 2.096 105 Y HA -0.195 4.355 4.550 0.001 0.000 0.278 105 Y C 2.329 178.293 175.900 0.107 0.000 1.192 105 Y CA 2.633 60.753 58.100 0.033 0.000 1.143 105 Y CB -0.140 38.325 38.460 0.009 0.000 0.963 105 Y HN 0.594 nan 8.280 nan 0.000 0.505 106 R N -0.065 120.416 120.500 -0.032 0.000 2.070 106 R HA -0.191 4.144 4.340 -0.007 0.000 0.232 106 R C 2.279 178.548 176.300 -0.052 0.000 1.138 106 R CA 1.934 57.954 56.100 -0.133 0.000 0.936 106 R CB -0.784 29.503 30.300 -0.021 0.000 0.839 106 R HN 0.537 nan 8.270 nan 0.000 0.429 107 Q N -0.676 119.144 119.800 0.034 0.000 2.268 107 Q HA -0.241 4.095 4.340 -0.007 0.000 0.210 107 Q C 1.788 177.857 176.000 0.116 0.000 0.988 107 Q CA 1.887 57.731 55.803 0.068 0.000 0.883 107 Q CB -0.185 28.603 28.738 0.083 0.000 0.911 107 Q HN 0.429 nan 8.270 nan 0.000 0.430 108 Y N 0.549 120.845 120.300 -0.006 0.000 2.138 108 Y HA -0.224 4.317 4.550 -0.016 0.000 0.286 108 Y C 2.126 178.007 175.900 -0.032 0.000 1.115 108 Y CA 1.079 59.197 58.100 0.031 0.000 1.105 108 Y CB -0.345 38.143 38.460 0.047 0.000 1.004 108 Y HN 0.112 nan 8.280 nan 0.000 0.494 109 L N 0.787 122.098 121.223 0.147 0.000 2.021 109 L HA -0.234 4.102 4.340 -0.007 0.000 0.215 109 L C 2.402 179.207 176.870 -0.109 0.000 1.074 109 L CA 2.960 57.771 54.840 -0.049 0.000 0.760 109 L CB -1.524 40.290 42.059 -0.408 0.000 0.889 109 L HN 0.605 nan 8.230 nan 0.000 0.433 110 T N -2.905 111.587 114.554 -0.102 0.000 2.674 110 T HA -0.269 4.077 4.350 -0.007 0.000 0.265 110 T C 1.862 176.511 174.700 -0.085 0.000 1.039 110 T CA 1.544 63.592 62.100 -0.087 0.000 1.150 110 T CB -1.375 67.449 68.868 -0.074 0.000 0.864 110 T HN 0.369 nan 8.240 nan 0.000 0.427 111 F N 2.548 122.383 119.950 -0.191 0.000 2.069 111 F HA -0.034 4.477 4.527 -0.026 0.000 0.298 111 F C 2.540 178.151 175.800 -0.314 0.000 1.113 111 F CA 1.804 59.675 58.000 -0.216 0.000 1.214 111 F CB -0.252 38.622 39.000 -0.210 0.000 0.978 111 F HN 0.031 nan 8.300 nan 0.000 0.474 112 K N -0.080 120.167 120.400 -0.256 0.000 1.980 112 K HA -0.238 4.077 4.320 -0.007 0.000 0.223 112 K C 1.940 178.337 176.600 -0.338 0.000 1.052 112 K CA 2.792 58.812 56.287 -0.444 0.000 0.974 112 K CB -0.919 31.324 32.500 -0.428 0.000 0.734 112 K HN 0.320 nan 8.250 nan 0.000 0.447 113 T N 0.165 114.593 114.554 -0.210 0.000 2.602 113 T HA -0.286 4.060 4.350 -0.007 0.000 0.264 113 T C 1.785 176.378 174.700 -0.177 0.000 1.085 113 T CA 2.281 64.291 62.100 -0.150 0.000 1.164 113 T CB -1.010 67.802 68.868 -0.094 0.000 0.860 113 T HN 0.504 nan 8.240 nan 0.000 0.442 114 H N 1.597 120.484 119.070 -0.305 0.000 2.289 114 H HA -0.096 4.465 4.556 0.008 0.000 0.294 114 H C 2.344 177.447 175.328 -0.375 0.000 1.095 114 H CA 2.394 58.242 56.048 -0.334 0.000 1.256 114 H CB -0.296 29.219 29.762 -0.410 0.000 1.359 114 H HN 0.406 nan 8.280 nan 0.000 0.487 115 K N -0.197 119.884 120.400 -0.532 0.000 2.059 115 K HA -0.204 4.112 4.320 -0.007 0.000 0.212 115 K C 1.551 177.951 176.600 -0.333 0.000 1.050 115 K CA 2.154 58.139 56.287 -0.504 0.000 0.927 115 K CB -0.096 32.075 32.500 -0.547 0.000 0.714 115 K HN 0.416 nan 8.250 nan 0.000 0.447 116 D N 0.639 120.873 120.400 -0.277 0.000 2.123 116 D HA -0.114 4.522 4.640 -0.007 0.000 0.200 116 D C 2.139 178.339 176.300 -0.167 0.000 0.976 116 D CA 0.943 54.835 54.000 -0.181 0.000 0.831 116 D CB -0.136 40.580 40.800 -0.140 0.000 0.974 116 D HN 0.253 nan 8.370 nan 0.000 0.469 117 L N 0.281 121.385 121.223 -0.197 0.000 1.976 117 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 117 L C 2.711 179.463 176.870 -0.197 0.000 1.071 117 L CA 0.868 55.605 54.840 -0.171 0.000 0.746 117 L CB -0.365 41.596 42.059 -0.164 0.000 0.890 117 L HN 0.005 nan 8.230 nan 0.000 0.432 118 M N -0.399 119.012 119.600 -0.315 0.000 2.082 118 M HA -0.203 4.273 4.480 -0.007 0.000 0.258 118 M C 0.721 176.929 176.300 -0.153 0.000 1.071 118 M CA 1.524 56.647 55.300 -0.295 0.000 1.103 118 M CB -0.675 31.634 32.600 -0.484 0.000 1.307 118 M HN 0.269 nan 8.290 nan 0.000 0.409 119 R N 0.281 120.700 120.500 -0.135 0.000 3.322 119 R HA -0.170 4.166 4.340 -0.007 0.000 0.266 119 R C -0.091 176.217 176.300 0.013 0.000 1.072 119 R CA 0.226 56.290 56.100 -0.061 0.000 0.715 119 R CB -2.758 27.511 30.300 -0.051 0.000 1.199 119 R HN 0.635 nan 8.270 nan 0.000 0.421 120 H N -0.650 118.354 119.070 -0.109 0.000 2.594 120 H HA 0.211 4.761 4.556 -0.010 0.000 0.304 120 H C 1.482 176.806 175.328 -0.008 0.000 1.068 120 H CA 0.284 56.294 56.048 -0.063 0.000 1.308 120 H CB 1.058 30.770 29.762 -0.084 0.000 1.409 120 H HN 0.346 nan 8.280 nan 0.000 0.460 121 G N 4.523 113.191 108.800 -0.220 0.000 2.777 121 G HA2 -0.405 3.550 3.960 -0.007 0.000 0.217 121 G HA3 -0.405 3.550 3.960 -0.007 0.000 0.217 121 G C 0.935 175.655 174.900 -0.300 0.000 1.295 121 G CA 1.403 46.375 45.100 -0.214 0.000 0.800 121 G HN 0.740 nan 8.290 nan 0.000 0.637 122 D N -0.841 119.268 120.400 -0.486 0.000 2.190 122 D HA -0.055 4.581 4.640 -0.007 0.000 0.200 122 D C 2.523 178.754 176.300 -0.114 0.000 0.992 122 D CA 1.543 55.413 54.000 -0.218 0.000 0.854 122 D CB -0.195 40.538 40.800 -0.112 0.000 0.936 122 D HN 0.310 nan 8.370 nan 0.000 0.462 123 T N -1.068 113.335 114.554 -0.252 0.000 2.951 123 T HA -0.062 4.283 4.350 -0.007 0.000 0.268 123 T C 1.861 176.685 174.700 0.206 0.000 1.073 123 T CA 1.112 63.282 62.100 0.116 0.000 1.134 123 T CB -0.128 68.872 68.868 0.220 0.000 0.884 123 T HN 0.143 nan 8.240 nan 0.000 0.479 124 T N 1.905 116.512 114.554 0.087 0.000 2.942 124 T HA 0.194 4.540 4.350 -0.007 0.000 0.265 124 T C 1.824 176.676 174.700 0.253 0.000 1.062 124 T CA 0.493 62.693 62.100 0.167 0.000 1.139 124 T CB -0.123 68.786 68.868 0.069 0.000 0.883 124 T HN 0.276 nan 8.240 nan 0.000 0.468 125 L N -0.650 120.682 121.223 0.183 0.000 2.275 125 L HA -0.007 4.329 4.340 -0.007 0.000 0.215 125 L C 2.260 179.258 176.870 0.212 0.000 1.119 125 L CA 0.825 55.769 54.840 0.173 0.000 0.790 125 L CB -0.350 41.796 42.059 0.145 0.000 0.919 125 L HN 0.384 nan 8.230 nan 0.000 0.443 126 W N 0.580 121.959 121.300 0.131 0.000 2.348 126 W HA -0.257 4.403 4.660 0.001 0.000 0.324 126 W C 2.504 179.126 176.519 0.171 0.000 1.209 126 W CA 1.471 58.888 57.345 0.119 0.000 1.275 126 W CB -0.801 28.759 29.460 0.167 0.000 1.175 126 W HN 0.169 nan 8.180 nan 0.000 0.461 127 W N 0.985 122.426 121.300 0.235 0.000 2.244 127 W HA -0.436 4.215 4.660 -0.015 0.000 0.336 127 W C 2.091 178.492 176.519 -0.197 0.000 1.352 127 W CA 2.517 59.869 57.345 0.011 0.000 1.343 127 W CB -0.972 28.615 29.460 0.211 0.000 1.111 127 W HN -0.008 nan 8.180 nan 0.000 0.481 128 I N 0.424 120.982 120.570 -0.021 0.000 2.194 128 I HA -0.403 3.763 4.170 -0.007 0.000 0.246 128 I C 2.620 178.550 176.117 -0.312 0.000 1.093 128 I CA 1.849 63.051 61.300 -0.164 0.000 1.355 128 I CB -0.749 37.240 38.000 -0.018 0.000 1.046 128 I HN 0.199 nan 8.210 nan 0.000 0.413 129 Q N 0.234 119.788 119.800 -0.410 0.000 2.084 129 Q HA -0.162 4.174 4.340 -0.007 0.000 0.202 129 Q C 2.333 177.902 176.000 -0.720 0.000 0.978 129 Q CA 1.659 57.062 55.803 -0.667 0.000 0.844 129 Q CB -0.218 28.102 28.738 -0.695 0.000 0.898 129 Q HN 0.587 nan 8.270 nan 0.000 0.426 130 A N -0.342 121.991 122.820 -0.812 0.000 2.167 130 A HA -0.087 4.229 4.320 -0.007 0.000 0.214 130 A C 1.770 179.039 177.584 -0.525 0.000 1.151 130 A CA 0.723 52.357 52.037 -0.671 0.000 0.735 130 A CB -0.104 18.259 19.000 -1.062 0.000 0.802 130 A HN 0.238 nan 8.150 nan 0.000 0.467 131 M N -0.248 119.006 119.600 -0.577 0.000 2.240 131 M HA -0.026 4.450 4.480 -0.007 0.000 0.257 131 M C 2.395 178.602 176.300 -0.156 0.000 1.107 131 M CA 2.280 57.300 55.300 -0.466 0.000 1.169 131 M CB -0.705 31.571 32.600 -0.541 0.000 1.307 131 M HN 0.497 nan 8.290 nan 0.000 0.447 132 T N -2.030 112.453 114.554 -0.118 0.000 2.737 132 T HA -0.122 4.224 4.350 -0.007 0.000 0.269 132 T C 1.975 176.738 174.700 0.106 0.000 1.040 132 T CA 1.544 63.660 62.100 0.026 0.000 1.142 132 T CB -1.755 67.159 68.868 0.076 0.000 0.861 132 T HN 0.464 nan 8.240 nan 0.000 0.456 133 G N 0.425 109.307 108.800 0.137 0.000 2.440 133 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.218 133 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.218 133 G C 1.231 176.100 174.900 -0.052 0.000 1.154 133 G CA 0.803 45.992 45.100 0.149 0.000 0.767 133 G HN 0.479 nan 8.290 nan 0.000 0.552 134 F N 2.387 122.275 119.950 -0.103 0.000 2.060 134 F HA 0.120 4.647 4.527 -0.001 0.000 0.295 134 F C 2.875 178.589 175.800 -0.144 0.000 1.120 134 F CA 1.176 59.126 58.000 -0.083 0.000 1.205 134 F CB -0.789 38.168 39.000 -0.071 0.000 0.986 134 F HN 0.248 nan 8.300 nan 0.000 0.470 135 A N 0.865 123.671 122.820 -0.023 0.000 1.909 135 A HA -0.330 3.986 4.320 -0.007 0.000 0.221 135 A C 2.301 179.813 177.584 -0.121 0.000 1.223 135 A CA 2.560 54.562 52.037 -0.057 0.000 0.658 135 A CB -1.182 17.853 19.000 0.058 0.000 0.831 135 A HN 0.549 nan 8.150 nan 0.000 0.462 136 M N -1.713 117.837 119.600 -0.083 0.000 2.706 136 M HA -0.059 4.417 4.480 -0.007 0.000 0.251 136 M C 1.669 178.003 176.300 0.058 0.000 1.070 136 M CA 0.805 56.105 55.300 0.001 0.000 1.073 136 M CB -0.462 32.151 32.600 0.021 0.000 1.449 136 M HN 0.556 nan 8.290 nan 0.000 0.531 137 F N -0.476 119.276 119.950 -0.329 0.000 2.186 137 F HA -0.204 4.317 4.527 -0.011 0.000 0.299 137 F C 1.682 177.277 175.800 -0.342 0.000 1.090 137 F CA 1.002 58.733 58.000 -0.448 0.000 1.307 137 F CB 0.042 38.430 39.000 -1.019 0.000 1.019 137 F HN 0.049 nan 8.300 nan 0.000 0.489 138 F N -0.662 119.362 119.950 0.123 0.000 2.222 138 F HA -0.057 4.466 4.527 -0.007 0.000 0.285 138 F C 2.061 177.870 175.800 0.016 0.000 1.068 138 F CA 0.109 58.123 58.000 0.023 0.000 1.265 138 F CB -0.698 38.262 39.000 -0.067 0.000 1.087 138 F HN -0.271 nan 8.300 nan 0.000 0.511 139 L N 0.558 121.886 121.223 0.176 0.000 1.932 139 L HA -0.161 4.175 4.340 -0.007 0.000 0.217 139 L C 2.827 179.708 176.870 0.019 0.000 1.077 139 L CA 1.810 56.686 54.840 0.060 0.000 0.765 139 L CB -1.865 40.211 42.059 0.028 0.000 0.888 139 L HN 0.323 nan 8.230 nan 0.000 0.433 140 G N -0.551 108.259 108.800 0.016 0.000 2.562 140 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.223 140 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.223 140 G C 1.718 176.471 174.900 -0.245 0.000 1.102 140 G CA 1.244 46.276 45.100 -0.114 0.000 0.742 140 G HN 0.397 nan 8.290 nan 0.000 0.587 141 S N -0.146 115.519 115.700 -0.059 0.000 2.356 141 S HA -0.154 4.312 4.470 -0.007 0.000 0.223 141 S C 2.688 177.226 174.600 -0.105 0.000 1.032 141 S CA 1.593 59.778 58.200 -0.025 0.000 1.005 141 S CB -0.519 62.803 63.200 0.202 0.000 0.867 141 S HN 0.577 nan 8.310 nan 0.000 0.449 142 V N 1.226 121.114 119.914 -0.042 0.000 2.215 142 V HA -0.294 3.822 4.120 -0.007 0.000 0.246 142 V C 2.171 178.254 176.094 -0.018 0.000 1.047 142 V CA 2.575 64.853 62.300 -0.036 0.000 0.999 142 V CB -1.645 30.148 31.823 -0.049 0.000 0.635 142 V HN 0.502 nan 8.190 nan 0.000 0.450 143 H N 0.673 119.660 119.070 -0.139 0.000 2.292 143 H HA -0.209 4.343 4.556 -0.007 0.000 0.292 143 H C 2.044 177.281 175.328 -0.151 0.000 1.100 143 H CA 2.679 58.672 56.048 -0.092 0.000 1.238 143 H CB -0.669 29.070 29.762 -0.039 0.000 1.355 143 H HN 0.462 nan 8.280 nan 0.000 0.484 144 L N -1.117 119.808 121.223 -0.497 0.000 2.046 144 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 144 L C 2.302 178.777 176.870 -0.658 0.000 1.077 144 L CA 1.623 56.003 54.840 -0.767 0.000 0.747 144 L CB -0.506 40.856 42.059 -1.162 0.000 0.896 144 L HN 0.346 nan 8.230 nan 0.000 0.432 145 Y N 0.489 120.392 120.300 -0.661 0.000 2.145 145 Y HA -0.303 4.242 4.550 -0.007 0.000 0.286 145 Y C 2.365 178.163 175.900 -0.169 0.000 1.145 145 Y CA 1.705 59.588 58.100 -0.361 0.000 1.148 145 Y CB -0.131 38.231 38.460 -0.163 0.000 0.981 145 Y HN 0.038 nan 8.280 nan 0.000 0.507 146 I N -0.169 120.439 120.570 0.063 0.000 2.068 146 I HA -0.404 3.762 4.170 -0.007 0.000 0.238 146 I C 1.851 177.951 176.117 -0.028 0.000 1.046 146 I CA 1.621 62.962 61.300 0.068 0.000 1.306 146 I CB -0.482 37.605 38.000 0.146 0.000 1.023 146 I HN 0.252 nan 8.210 nan 0.000 0.399 147 M N -0.309 119.262 119.600 -0.050 0.000 2.814 147 M HA -0.161 4.315 4.480 -0.007 0.000 0.237 147 M C 1.551 177.805 176.300 -0.077 0.000 1.039 147 M CA 1.338 56.619 55.300 -0.030 0.000 1.071 147 M CB -1.402 31.178 32.600 -0.033 0.000 1.501 147 M HN 0.480 nan 8.290 nan 0.000 0.558 148 M N -0.950 118.555 119.600 -0.159 0.000 2.249 148 M HA 0.011 4.487 4.480 -0.007 0.000 0.318 148 M C 1.044 177.192 176.300 -0.253 0.000 0.930 148 M CA 0.690 55.868 55.300 -0.203 0.000 1.080 148 M CB 0.481 32.934 32.600 -0.246 0.000 1.797 148 M HN 0.324 nan 8.290 nan 0.000 0.619 149 T N -2.723 111.690 114.554 -0.234 0.000 2.978 149 T HA 0.252 4.598 4.350 -0.007 0.000 0.248 149 T C 0.698 175.370 174.700 -0.048 0.000 1.018 149 T CA -0.066 61.930 62.100 -0.173 0.000 1.026 149 T CB 0.265 69.023 68.868 -0.183 0.000 1.032 149 T HN 0.376 nan 8.240 nan 0.000 0.485 150 Q N 1.826 121.624 119.800 -0.004 0.000 2.928 150 Q HA 0.284 4.620 4.340 -0.007 0.000 0.353 150 Q C -2.257 173.769 176.000 0.042 0.000 0.870 150 Q CA -1.786 54.052 55.803 0.058 0.000 0.963 150 Q CB 1.841 30.666 28.738 0.145 0.000 1.419 150 Q HN 0.305 nan 8.270 nan 0.000 0.396 151 P HA -0.192 nan 4.420 nan 0.000 0.242 151 P C 0.811 178.110 177.300 -0.003 0.000 1.197 151 P CA 0.954 64.050 63.100 -0.007 0.000 0.765 151 P CB 0.477 32.144 31.700 -0.056 0.000 0.936 152 Q N 0.423 120.222 119.800 -0.003 0.000 2.297 152 Q HA -0.017 4.318 4.340 -0.007 0.000 0.203 152 Q C 1.421 177.429 176.000 0.013 0.000 0.931 152 Q CA 1.606 57.400 55.803 -0.015 0.000 0.885 152 Q CB -1.685 27.021 28.738 -0.054 0.000 0.991 152 Q HN 0.186 nan 8.270 nan 0.000 0.498 153 T N 0.332 114.943 114.554 0.094 0.000 3.228 153 T HA 0.166 4.512 4.350 -0.007 0.000 0.261 153 T C 0.945 175.672 174.700 0.045 0.000 1.171 153 T CA 0.011 62.193 62.100 0.137 0.000 1.056 153 T CB -0.938 68.060 68.868 0.217 0.000 0.938 153 T HN 0.358 nan 8.240 nan 0.000 0.539 154 I N 0.094 120.658 120.570 -0.011 0.000 2.330 154 I HA 0.789 4.955 4.170 -0.007 0.000 0.286 154 I C 0.604 176.654 176.117 -0.112 0.000 1.025 154 I CA -1.060 60.227 61.300 -0.021 0.000 1.197 154 I CB 1.040 39.060 38.000 0.033 0.000 1.358 154 I HN 0.186 nan 8.210 nan 0.000 0.467 155 G N 6.087 114.814 108.800 -0.122 0.000 2.634 155 G HA2 0.464 4.420 3.960 -0.007 0.000 0.309 155 G HA3 0.464 4.420 3.960 -0.007 0.000 0.309 155 G C -2.757 172.216 174.900 0.121 0.000 1.299 155 G CA -0.513 44.515 45.100 -0.120 0.000 0.798 155 G HN 0.273 nan 8.290 nan 0.000 0.490 156 P HA 0.089 nan 4.420 nan 0.000 0.227 156 P C 1.332 178.795 177.300 0.272 0.000 1.161 156 P CA 0.723 63.953 63.100 0.218 0.000 0.788 156 P CB 0.660 32.457 31.700 0.162 0.000 0.822 157 V N 0.808 121.006 119.914 0.474 0.000 2.627 157 V HA -0.090 4.025 4.120 -0.007 0.000 0.239 157 V C 2.846 179.190 176.094 0.416 0.000 1.077 157 V CA 1.904 64.464 62.300 0.433 0.000 1.103 157 V CB -1.122 31.001 31.823 0.501 0.000 0.802 157 V HN 0.172 nan 8.190 nan 0.000 0.482 158 S N 0.205 116.177 115.700 0.453 0.000 2.382 158 S HA -0.189 4.277 4.470 -0.007 0.000 0.228 158 S C 2.002 176.751 174.600 0.247 0.000 1.027 158 S CA 1.765 60.122 58.200 0.262 0.000 0.991 158 S CB -0.512 62.717 63.200 0.049 0.000 0.823 158 S HN 0.461 nan 8.310 nan 0.000 0.469 159 S N 1.876 117.691 115.700 0.190 0.000 2.387 159 S HA 0.018 4.484 4.470 -0.007 0.000 0.226 159 S C 2.184 176.905 174.600 0.202 0.000 1.026 159 S CA 1.029 59.325 58.200 0.162 0.000 0.972 159 S CB -0.449 62.823 63.200 0.120 0.000 0.814 159 S HN 0.621 nan 8.310 nan 0.000 0.477 160 S N 1.328 117.192 115.700 0.272 0.000 2.382 160 S HA -0.048 4.418 4.470 -0.007 0.000 0.228 160 S C 1.442 176.130 174.600 0.146 0.000 1.027 160 S CA 0.891 59.219 58.200 0.214 0.000 0.991 160 S CB -0.412 62.874 63.200 0.144 0.000 0.823 160 S HN 0.529 nan 8.310 nan 0.000 0.469 161 F N 2.765 122.739 119.950 0.040 0.000 2.011 161 F HA -0.172 4.351 4.527 -0.007 0.000 0.296 161 F C 2.507 178.328 175.800 0.035 0.000 1.144 161 F CA 1.894 59.898 58.000 0.006 0.000 1.185 161 F CB -0.564 38.476 39.000 0.067 0.000 0.961 161 F HN -0.011 nan 8.300 nan 0.000 0.485 162 R N -0.168 120.459 120.500 0.211 0.000 2.134 162 R HA -0.327 4.009 4.340 -0.007 0.000 0.248 162 R C 2.283 178.609 176.300 0.044 0.000 1.143 162 R CA 2.397 58.565 56.100 0.113 0.000 0.957 162 R CB -0.703 29.715 30.300 0.197 0.000 0.867 162 R HN 0.437 nan 8.270 nan 0.000 0.441 163 M N -0.080 119.572 119.600 0.087 0.000 2.103 163 M HA -0.211 4.265 4.480 -0.007 0.000 0.255 163 M C 1.873 178.212 176.300 0.064 0.000 1.074 163 M CA 2.201 57.578 55.300 0.129 0.000 1.090 163 M CB -0.021 32.631 32.600 0.087 0.000 1.325 163 M HN 0.188 nan 8.290 nan 0.000 0.403 164 V N -5.300 114.541 119.914 -0.120 0.000 3.151 164 V HA 0.210 4.326 4.120 -0.007 0.000 0.241 164 V C 1.840 177.719 176.094 -0.358 0.000 1.173 164 V CA 0.866 62.993 62.300 -0.288 0.000 1.154 164 V CB -0.607 31.005 31.823 -0.352 0.000 0.898 164 V HN 0.346 nan 8.190 nan 0.000 0.473 165 S N 0.789 116.232 115.700 -0.429 0.000 2.453 165 S HA 0.003 4.469 4.470 -0.007 0.000 0.231 165 S C 1.592 176.061 174.600 -0.218 0.000 1.005 165 S CA 1.467 59.356 58.200 -0.518 0.000 0.949 165 S CB -0.155 62.134 63.200 -1.519 0.000 0.774 165 S HN 0.762 nan 8.310 nan 0.000 0.510 166 E N -1.161 118.970 120.200 -0.116 0.000 2.539 166 E HA 0.087 4.432 4.350 -0.007 0.000 0.215 166 E C -0.981 175.777 176.600 0.263 0.000 0.965 166 E CA -0.316 56.128 56.400 0.073 0.000 1.019 166 E CB 0.372 30.092 29.700 0.033 0.000 1.059 166 E HN 0.412 nan 8.360 nan 0.000 0.496 167 W N 0.947 122.209 121.300 -0.062 0.000 4.611 167 W HA -0.200 4.456 4.660 -0.008 0.000 0.433 167 W C 0.748 177.140 176.519 -0.210 0.000 1.733 167 W CA 0.080 57.377 57.345 -0.079 0.000 0.794 167 W CB -1.645 27.742 29.460 -0.123 0.000 2.924 167 W HN 0.170 nan 8.180 nan 0.000 1.035 168 M N 0.617 120.188 119.600 -0.049 0.000 2.449 168 M HA 0.035 4.511 4.480 -0.007 0.000 0.262 168 M C 2.215 178.392 176.300 -0.204 0.000 1.152 168 M CA 0.545 55.695 55.300 -0.249 0.000 1.104 168 M CB -0.788 31.633 32.600 -0.298 0.000 1.416 168 M HN 0.624 nan 8.290 nan 0.000 0.519 169 W N 2.263 123.611 121.300 0.080 0.000 2.364 169 W HA -0.053 4.604 4.660 -0.006 0.000 0.281 169 W C -1.455 175.151 176.519 0.145 0.000 1.219 169 W CA 0.893 58.401 57.345 0.272 0.000 1.220 169 W CB -2.414 27.185 29.460 0.231 0.000 1.127 169 W HN 0.186 nan 8.180 nan 0.000 0.556 170 P HA -0.155 nan 4.420 nan 0.000 0.217 170 P C 2.306 179.371 177.300 -0.392 0.000 1.151 170 P CA 1.804 64.306 63.100 -0.997 0.000 0.828 170 P CB -0.299 30.883 31.700 -0.863 0.000 0.788 171 L N -1.938 119.071 121.223 -0.357 0.000 2.034 171 L HA -0.083 4.252 4.340 -0.007 0.000 0.203 171 L C 2.191 178.922 176.870 -0.232 0.000 1.074 171 L CA 1.294 55.959 54.840 -0.290 0.000 0.748 171 L CB -0.864 40.967 42.059 -0.382 0.000 0.905 171 L HN -0.104 nan 8.230 nan 0.000 0.439 172 Y N -0.567 119.638 120.300 -0.159 0.000 2.446 172 Y HA -0.303 4.243 4.550 -0.007 0.000 0.287 172 Y C 2.237 177.934 175.900 -0.337 0.000 1.159 172 Y CA 0.722 58.693 58.100 -0.215 0.000 1.297 172 Y CB 0.027 38.401 38.460 -0.143 0.000 0.974 172 Y HN 0.331 nan 8.280 nan 0.000 0.557 173 L N -1.211 119.898 121.223 -0.190 0.000 2.127 173 L HA -0.066 4.270 4.340 -0.007 0.000 0.203 173 L C 1.978 178.843 176.870 -0.008 0.000 1.080 173 L CA 1.131 55.808 54.840 -0.271 0.000 0.768 173 L CB -0.656 41.331 42.059 -0.119 0.000 0.924 173 L HN -0.051 nan 8.230 nan 0.000 0.444 174 V N -0.368 119.547 119.914 0.001 0.000 2.231 174 V HA -0.218 3.898 4.120 -0.007 0.000 0.240 174 V C 2.426 178.562 176.094 0.069 0.000 1.039 174 V CA 1.534 63.873 62.300 0.064 0.000 0.998 174 V CB -0.980 30.847 31.823 0.007 0.000 0.639 174 V HN 0.485 nan 8.190 nan 0.000 0.451 175 L N 0.661 121.886 121.223 0.003 0.000 2.151 175 L HA -0.206 4.130 4.340 -0.007 0.000 0.215 175 L C 2.177 179.031 176.870 -0.027 0.000 1.084 175 L CA 2.163 57.002 54.840 -0.002 0.000 0.764 175 L CB -1.065 40.983 42.059 -0.018 0.000 0.891 175 L HN 0.396 nan 8.230 nan 0.000 0.435 176 L N -1.206 119.962 121.223 -0.092 0.000 2.127 176 L HA -0.177 4.159 4.340 -0.007 0.000 0.211 176 L C 2.055 178.740 176.870 -0.308 0.000 1.089 176 L CA 1.911 56.604 54.840 -0.244 0.000 0.757 176 L CB -0.789 41.009 42.059 -0.436 0.000 0.899 176 L HN 0.271 nan 8.230 nan 0.000 0.434 177 F N -0.881 119.031 119.950 -0.062 0.000 2.387 177 F HA 0.189 4.712 4.527 -0.008 0.000 0.294 177 F C 2.363 178.153 175.800 -0.017 0.000 1.093 177 F CA 0.708 58.686 58.000 -0.037 0.000 1.420 177 F CB -0.690 38.290 39.000 -0.033 0.000 1.086 177 F HN 0.160 nan 8.300 nan 0.000 0.531 178 A N -0.110 122.799 122.820 0.148 0.000 1.828 178 A HA -0.169 4.147 4.320 -0.007 0.000 0.215 178 A C 2.213 179.836 177.584 0.065 0.000 1.203 178 A CA 1.700 53.797 52.037 0.099 0.000 0.614 178 A CB -1.371 17.670 19.000 0.068 0.000 0.844 178 A HN 0.142 nan 8.150 nan 0.000 0.445 179 V N 0.096 120.013 119.914 0.004 0.000 2.944 179 V HA -0.199 3.917 4.120 -0.007 0.000 0.265 179 V C 2.066 178.142 176.094 -0.029 0.000 1.125 179 V CA 2.713 64.986 62.300 -0.045 0.000 1.145 179 V CB -0.503 31.268 31.823 -0.086 0.000 0.725 179 V HN 0.704 nan 8.190 nan 0.000 0.510 180 E N -1.269 118.927 120.200 -0.006 0.000 2.460 180 E HA 0.144 4.490 4.350 -0.007 0.000 0.200 180 E C 1.731 178.364 176.600 0.056 0.000 1.011 180 E CA 0.403 56.801 56.400 -0.004 0.000 0.912 180 E CB 0.141 29.805 29.700 -0.060 0.000 0.953 180 E HN 0.606 nan 8.360 nan 0.000 0.494 181 L N -1.229 120.050 121.223 0.092 0.000 2.269 181 L HA 0.116 4.452 4.340 -0.007 0.000 0.200 181 L C 2.175 179.113 176.870 0.113 0.000 1.069 181 L CA 0.692 55.593 54.840 0.101 0.000 0.804 181 L CB -0.343 41.776 42.059 0.100 0.000 0.987 181 L HN 0.236 nan 8.230 nan 0.000 0.468 182 H N -0.106 118.961 119.070 -0.004 0.000 2.421 182 H HA -0.127 4.425 4.556 -0.006 0.000 0.298 182 H C 2.051 177.366 175.328 -0.020 0.000 1.087 182 H CA 1.228 57.259 56.048 -0.029 0.000 1.330 182 H CB 0.260 29.988 29.762 -0.056 0.000 1.388 182 H HN 0.304 nan 8.280 nan 0.000 0.526 183 G N -0.885 108.007 108.800 0.153 0.000 2.395 183 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.214 183 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.214 183 G C 1.840 176.796 174.900 0.093 0.000 1.177 183 G CA 0.578 45.725 45.100 0.078 0.000 0.794 183 G HN 0.437 nan 8.290 nan 0.000 0.532 184 S N 0.085 115.839 115.700 0.089 0.000 2.365 184 S HA -0.177 4.288 4.470 -0.007 0.000 0.221 184 S C 2.554 177.234 174.600 0.133 0.000 1.037 184 S CA 2.242 60.502 58.200 0.099 0.000 1.060 184 S CB -0.585 62.669 63.200 0.089 0.000 0.974 184 S HN 0.154 nan 8.310 nan 0.000 0.427 185 V N 2.048 122.042 119.914 0.133 0.000 2.255 185 V HA -0.079 4.037 4.120 -0.007 0.000 0.247 185 V C 2.871 179.043 176.094 0.131 0.000 1.051 185 V CA 1.947 64.349 62.300 0.170 0.000 1.018 185 V CB -1.980 29.911 31.823 0.113 0.000 0.641 185 V HN 0.649 nan 8.190 nan 0.000 0.445 186 G N 0.154 109.012 108.800 0.097 0.000 2.547 186 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.221 186 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.221 186 G C 1.605 176.563 174.900 0.097 0.000 1.140 186 G CA 1.588 46.748 45.100 0.099 0.000 0.760 186 G HN 0.485 nan 8.290 nan 0.000 0.583 187 L N -1.119 120.175 121.223 0.118 0.000 2.072 187 L HA -0.005 4.331 4.340 -0.007 0.000 0.205 187 L C 2.597 179.540 176.870 0.121 0.000 1.079 187 L CA 1.159 56.073 54.840 0.124 0.000 0.752 187 L CB -0.509 41.624 42.059 0.125 0.000 0.906 187 L HN 0.334 nan 8.230 nan 0.000 0.436 188 Y N 1.138 121.454 120.300 0.027 0.000 2.181 188 Y HA -0.265 4.282 4.550 -0.005 0.000 0.288 188 Y C 2.701 178.594 175.900 -0.012 0.000 1.146 188 Y CA 1.552 59.650 58.100 -0.004 0.000 1.164 188 Y CB -0.484 37.979 38.460 0.006 0.000 0.982 188 Y HN -0.013 nan 8.280 nan 0.000 0.515 189 R N -0.399 119.844 120.500 -0.428 0.000 2.189 189 R HA -0.099 4.237 4.340 -0.007 0.000 0.223 189 R C 1.960 178.096 176.300 -0.273 0.000 1.092 189 R CA 1.081 56.883 56.100 -0.498 0.000 0.989 189 R CB -0.324 29.842 30.300 -0.223 0.000 0.876 189 R HN 0.450 nan 8.270 nan 0.000 0.457 190 L N 0.019 121.174 121.223 -0.114 0.000 2.179 190 L HA 0.122 4.458 4.340 -0.007 0.000 0.208 190 L C 2.039 178.814 176.870 -0.159 0.000 1.096 190 L CA 1.662 56.493 54.840 -0.014 0.000 0.779 190 L CB -0.304 41.832 42.059 0.128 0.000 0.922 190 L HN 0.164 nan 8.230 nan 0.000 0.443 191 A N -1.132 121.590 122.820 -0.162 0.000 2.014 191 A HA -0.053 4.263 4.320 -0.007 0.000 0.218 191 A C 2.023 179.449 177.584 -0.264 0.000 1.163 191 A CA 1.583 53.481 52.037 -0.232 0.000 0.652 191 A CB -0.708 18.182 19.000 -0.184 0.000 0.808 191 A HN 0.354 nan 8.150 nan 0.000 0.449 192 V N -2.362 117.392 119.914 -0.266 0.000 3.174 192 V HA 0.059 4.175 4.120 -0.007 0.000 0.254 192 V C 2.070 177.983 176.094 -0.303 0.000 1.120 192 V CA 1.589 63.750 62.300 -0.231 0.000 1.114 192 V CB -0.619 31.057 31.823 -0.245 0.000 0.756 192 V HN 0.475 nan 8.190 nan 0.000 0.467 193 K N -0.024 120.138 120.400 -0.398 0.000 2.025 193 K HA -0.126 4.190 4.320 -0.007 0.000 0.207 193 K C 1.686 177.806 176.600 -0.799 0.000 1.049 193 K CA 2.292 58.229 56.287 -0.583 0.000 0.933 193 K CB -0.227 31.884 32.500 -0.647 0.000 0.714 193 K HN 0.614 nan 8.250 nan 0.000 0.438 194 W N 0.182 121.184 121.300 -0.497 0.000 3.114 194 W HA 0.334 4.992 4.660 -0.003 0.000 0.279 194 W C 0.551 176.750 176.519 -0.532 0.000 1.277 194 W CA 0.152 57.161 57.345 -0.560 0.000 1.630 194 W CB 0.068 28.982 29.460 -0.910 0.000 1.087 194 W HN 0.221 nan 8.180 nan 0.000 0.637 195 G N 1.237 109.845 108.800 -0.320 0.000 2.334 195 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.279 195 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.279 195 G C 0.427 175.387 174.900 0.099 0.000 0.918 195 G CA 0.223 45.264 45.100 -0.097 0.000 1.314 195 G HN 0.358 nan 8.290 nan 0.000 0.463 196 W N -0.442 121.078 121.300 0.366 0.000 2.678 196 W HA 0.187 4.845 4.660 -0.004 0.000 0.256 196 W C 1.817 178.637 176.519 0.502 0.000 1.280 196 W CA 0.326 57.924 57.345 0.422 0.000 1.345 196 W CB -0.450 29.305 29.460 0.490 0.000 1.118 196 W HN 0.633 nan 8.180 nan 0.000 0.629 197 F N 0.282 120.400 119.950 0.280 0.000 2.717 197 F HA -0.033 4.490 4.527 -0.006 0.000 0.295 197 F C 1.729 177.610 175.800 0.134 0.000 1.117 197 F CA -0.357 57.761 58.000 0.197 0.000 1.361 197 F CB -0.143 38.971 39.000 0.190 0.000 1.112 197 F HN -0.306 nan 8.300 nan 0.000 0.594 198 D N 1.305 121.883 120.400 0.297 0.000 2.723 198 D HA -0.229 4.407 4.640 -0.007 0.000 0.208 198 D C 1.868 178.255 176.300 0.145 0.000 1.050 198 D CA 2.061 56.168 54.000 0.178 0.000 0.893 198 D CB -1.038 39.839 40.800 0.128 0.000 1.062 198 D HN 0.420 nan 8.370 nan 0.000 0.478 199 G N -0.249 108.624 108.800 0.122 0.000 2.498 199 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.245 199 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.245 199 G C 0.348 175.289 174.900 0.068 0.000 1.204 199 G CA 0.386 45.538 45.100 0.086 0.000 0.933 199 G HN 0.373 nan 8.290 nan 0.000 0.574 200 E N 0.654 120.888 120.200 0.057 0.000 2.481 200 E HA 0.254 4.600 4.350 -0.007 0.000 0.198 200 E C 0.419 177.046 176.600 0.045 0.000 1.027 200 E CA 0.922 57.350 56.400 0.046 0.000 0.900 200 E CB 0.529 30.251 29.700 0.037 0.000 0.993 200 E HN 0.739 nan 8.360 nan 0.000 0.482 201 T N -1.464 113.123 114.554 0.054 0.000 3.318 201 T HA 0.215 4.560 4.350 -0.007 0.000 0.304 201 T C -2.715 172.025 174.700 0.067 0.000 1.051 201 T CA -1.395 60.737 62.100 0.052 0.000 1.546 201 T CB 1.237 70.134 68.868 0.048 0.000 0.875 201 T HN -0.221 nan 8.240 nan 0.000 0.578 202 P HA 0.108 nan 4.420 nan 0.000 0.242 202 P C 0.835 178.180 177.300 0.074 0.000 1.197 202 P CA 0.372 63.520 63.100 0.081 0.000 0.765 202 P CB 0.223 31.965 31.700 0.070 0.000 0.936 203 D N -0.501 119.936 120.400 0.061 0.000 2.249 203 D HA -0.014 4.622 4.640 -0.007 0.000 0.205 203 D C 1.584 177.919 176.300 0.058 0.000 0.962 203 D CA 0.897 54.930 54.000 0.055 0.000 0.860 203 D CB 0.185 41.010 40.800 0.042 0.000 0.955 203 D HN 0.125 nan 8.370 nan 0.000 0.505 204 K N -0.647 119.790 120.400 0.061 0.000 2.262 204 K HA 0.056 4.372 4.320 -0.007 0.000 0.200 204 K C 1.894 178.540 176.600 0.076 0.000 1.049 204 K CA 0.545 56.867 56.287 0.059 0.000 0.979 204 K CB 0.275 32.808 32.500 0.054 0.000 0.773 204 K HN -0.035 nan 8.250 nan 0.000 0.474 205 T N 1.427 116.040 114.554 0.099 0.000 2.737 205 T HA -0.139 4.207 4.350 -0.007 0.000 0.265 205 T C 1.809 176.581 174.700 0.121 0.000 1.038 205 T CA 1.149 63.330 62.100 0.135 0.000 1.144 205 T CB -0.103 68.874 68.868 0.181 0.000 0.866 205 T HN 0.259 nan 8.240 nan 0.000 0.434 206 R N 1.036 121.607 120.500 0.118 0.000 2.241 206 R HA 0.019 4.355 4.340 -0.007 0.000 0.224 206 R C 2.266 178.610 176.300 0.073 0.000 1.101 206 R CA 1.124 57.309 56.100 0.141 0.000 0.995 206 R CB -0.273 30.114 30.300 0.144 0.000 0.870 206 R HN 0.372 nan 8.270 nan 0.000 0.463 207 A N 0.944 123.794 122.820 0.051 0.000 1.898 207 A HA -0.077 4.238 4.320 -0.007 0.000 0.214 207 A C 1.581 179.158 177.584 -0.010 0.000 1.183 207 A CA 1.102 53.148 52.037 0.016 0.000 0.622 207 A CB -0.246 18.772 19.000 0.029 0.000 0.824 207 A HN 0.398 nan 8.150 nan 0.000 0.444 208 N N 0.337 119.047 118.700 0.017 0.000 2.251 208 N HA 0.015 4.751 4.740 -0.007 0.000 0.181 208 N C 1.664 177.164 175.510 -0.018 0.000 1.019 208 N CA 0.895 53.953 53.050 0.014 0.000 0.862 208 N CB -0.516 38.005 38.487 0.057 0.000 0.992 208 N HN 0.402 nan 8.380 nan 0.000 0.429 209 L N 1.085 122.308 121.223 -0.000 0.000 2.189 209 L HA -0.155 4.181 4.340 -0.007 0.000 0.214 209 L C 2.377 179.094 176.870 -0.254 0.000 1.097 209 L CA 1.180 56.000 54.840 -0.033 0.000 0.764 209 L CB -0.217 41.892 42.059 0.083 0.000 0.900 209 L HN 0.194 nan 8.230 nan 0.000 0.436 210 K N 0.670 120.859 120.400 -0.351 0.000 2.116 210 K HA -0.142 4.174 4.320 -0.007 0.000 0.203 210 K C 2.182 178.610 176.600 -0.286 0.000 1.052 210 K CA 0.902 56.849 56.287 -0.566 0.000 0.952 210 K CB 0.207 32.442 32.500 -0.441 0.000 0.729 210 K HN 0.331 nan 8.250 nan 0.000 0.446 211 K N 0.093 120.405 120.400 -0.148 0.000 2.137 211 K HA -0.061 4.255 4.320 -0.007 0.000 0.202 211 K C 2.089 178.660 176.600 -0.048 0.000 1.052 211 K CA 0.767 57.008 56.287 -0.076 0.000 0.961 211 K CB -0.359 32.119 32.500 -0.037 0.000 0.741 211 K HN 0.034 nan 8.250 nan 0.000 0.452 212 L N 2.293 123.492 121.223 -0.040 0.000 2.079 212 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 212 L C 2.675 179.544 176.870 -0.002 0.000 1.081 212 L CA 1.673 56.510 54.840 -0.005 0.000 0.752 212 L CB -0.332 41.738 42.059 0.017 0.000 0.896 212 L HN 0.258 nan 8.230 nan 0.000 0.433 213 K N -0.893 119.483 120.400 -0.041 0.000 2.034 213 K HA -0.249 4.067 4.320 -0.007 0.000 0.214 213 K C 1.780 178.390 176.600 0.016 0.000 1.051 213 K CA 2.479 58.757 56.287 -0.015 0.000 0.931 213 K CB -0.513 31.934 32.500 -0.089 0.000 0.715 213 K HN 0.485 nan 8.250 nan 0.000 0.446 214 T N 2.683 117.233 114.554 -0.006 0.000 2.529 214 T HA -0.211 4.135 4.350 -0.007 0.000 0.261 214 T C 2.051 176.785 174.700 0.057 0.000 1.110 214 T CA 1.968 64.082 62.100 0.023 0.000 1.192 214 T CB -0.668 68.204 68.868 0.007 0.000 0.864 214 T HN 0.209 nan 8.240 nan 0.000 0.407 215 L N 0.694 121.948 121.223 0.052 0.000 2.010 215 L HA -0.216 4.120 4.340 -0.007 0.000 0.219 215 L C 2.893 179.836 176.870 0.122 0.000 1.077 215 L CA 1.738 56.625 54.840 0.078 0.000 0.773 215 L CB -0.735 41.352 42.059 0.047 0.000 0.892 215 L HN 0.328 nan 8.230 nan 0.000 0.436 216 M N -1.038 118.620 119.600 0.095 0.000 2.202 216 M HA -0.212 4.264 4.480 -0.007 0.000 0.262 216 M C 2.109 178.516 176.300 0.178 0.000 1.063 216 M CA 1.969 57.346 55.300 0.129 0.000 1.097 216 M CB -0.325 32.329 32.600 0.090 0.000 1.382 216 M HN 0.192 nan 8.290 nan 0.000 0.413 217 S N -0.659 115.117 115.700 0.128 0.000 2.540 217 S HA 0.341 4.807 4.470 -0.007 0.000 0.218 217 S C 1.515 176.179 174.600 0.106 0.000 0.977 217 S CA 0.502 58.765 58.200 0.106 0.000 0.918 217 S CB 0.035 63.283 63.200 0.081 0.000 0.806 217 S HN 0.585 nan 8.310 nan 0.000 0.496 218 A N 0.104 123.004 122.820 0.133 0.000 1.984 218 A HA 0.213 4.529 4.320 -0.007 0.000 0.214 218 A C 1.603 179.274 177.584 0.145 0.000 1.173 218 A CA 0.373 52.484 52.037 0.123 0.000 0.673 218 A CB -0.629 18.441 19.000 0.116 0.000 0.830 218 A HN 0.621 nan 8.150 nan 0.000 0.453 219 F N 0.703 120.679 119.950 0.043 0.000 2.206 219 F HA 0.025 4.548 4.527 -0.007 0.000 0.298 219 F C 1.539 177.362 175.800 0.039 0.000 1.090 219 F CA 1.345 59.376 58.000 0.052 0.000 1.323 219 F CB -0.107 38.934 39.000 0.069 0.000 1.028 219 F HN 0.096 nan 8.300 nan 0.000 0.492 220 L N -0.090 121.117 121.223 -0.027 0.000 2.478 220 L HA -0.087 4.248 4.340 -0.007 0.000 0.223 220 L C 1.954 178.716 176.870 -0.180 0.000 1.140 220 L CA -0.006 54.731 54.840 -0.171 0.000 0.842 220 L CB -0.341 41.688 42.059 -0.050 0.000 0.953 220 L HN 0.211 nan 8.230 nan 0.000 0.452 221 I N -1.033 119.470 120.570 -0.112 0.000 2.852 221 I HA -0.079 4.086 4.170 -0.007 0.000 0.264 221 I C 2.186 178.233 176.117 -0.115 0.000 1.179 221 I CA 0.886 62.112 61.300 -0.124 0.000 1.480 221 I CB 0.025 38.032 38.000 0.012 0.000 1.111 221 I HN 0.022 nan 8.210 nan 0.000 0.441 222 V N 0.816 120.670 119.914 -0.102 0.000 2.283 222 V HA -0.147 3.969 4.120 -0.007 0.000 0.239 222 V C 2.451 178.462 176.094 -0.138 0.000 1.035 222 V CA 1.028 63.282 62.300 -0.078 0.000 1.018 222 V CB -0.641 31.154 31.823 -0.047 0.000 0.658 222 V HN 0.293 nan 8.190 nan 0.000 0.459 223 L N 0.890 121.949 121.223 -0.274 0.000 2.089 223 L HA -0.173 4.163 4.340 -0.007 0.000 0.213 223 L C 2.206 178.975 176.870 -0.169 0.000 1.079 223 L CA 2.208 56.880 54.840 -0.281 0.000 0.758 223 L CB -0.787 40.941 42.059 -0.551 0.000 0.891 223 L HN 0.440 nan 8.230 nan 0.000 0.433 224 G N -0.125 108.562 108.800 -0.189 0.000 2.408 224 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.217 224 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.217 224 G C 1.525 176.374 174.900 -0.084 0.000 1.150 224 G CA 0.740 45.747 45.100 -0.155 0.000 0.776 224 G HN 0.407 nan 8.290 nan 0.000 0.542 225 L N -0.142 121.039 121.223 -0.070 0.000 2.240 225 L HA 0.166 4.502 4.340 -0.007 0.000 0.211 225 L C 2.764 179.708 176.870 0.125 0.000 1.106 225 L CA 0.102 54.977 54.840 0.058 0.000 0.793 225 L CB -0.187 41.903 42.059 0.051 0.000 0.927 225 L HN 0.182 nan 8.230 nan 0.000 0.446 226 L N -0.802 120.442 121.223 0.034 0.000 2.005 226 L HA -0.167 4.168 4.340 -0.007 0.000 0.207 226 L C 2.527 179.413 176.870 0.027 0.000 1.072 226 L CA 1.508 56.356 54.840 0.014 0.000 0.744 226 L CB -0.904 41.142 42.059 -0.023 0.000 0.895 226 L HN 0.202 nan 8.230 nan 0.000 0.433 227 T N -0.073 114.505 114.554 0.040 0.000 2.897 227 T HA -0.207 4.139 4.350 -0.007 0.000 0.271 227 T C 1.441 176.283 174.700 0.237 0.000 1.084 227 T CA 1.248 63.404 62.100 0.093 0.000 1.123 227 T CB -0.308 68.611 68.868 0.085 0.000 0.865 227 T HN 0.202 nan 8.240 nan 0.000 0.496 228 F N 2.165 122.133 119.950 0.029 0.000 2.074 228 F HA 0.213 4.737 4.527 -0.006 0.000 0.290 228 F C 2.473 178.309 175.800 0.060 0.000 1.118 228 F CA 1.093 59.118 58.000 0.041 0.000 1.199 228 F CB -1.083 37.912 39.000 -0.009 0.000 1.012 228 F HN 0.138 nan 8.300 nan 0.000 0.472 229 G N -0.125 108.556 108.800 -0.198 0.000 2.516 229 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.221 229 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.221 229 G C 1.707 176.446 174.900 -0.268 0.000 1.107 229 G CA 0.929 45.820 45.100 -0.349 0.000 0.747 229 G HN 0.677 nan 8.290 nan 0.000 0.567 230 A N 0.398 123.113 122.820 -0.175 0.000 1.855 230 A HA 0.069 4.385 4.320 -0.007 0.000 0.215 230 A C 2.146 179.572 177.584 -0.263 0.000 1.191 230 A CA 1.390 53.290 52.037 -0.230 0.000 0.613 230 A CB -0.554 18.267 19.000 -0.298 0.000 0.829 230 A HN 0.394 nan 8.150 nan 0.000 0.442 231 Y N -0.505 119.676 120.300 -0.199 0.000 2.439 231 Y HA -0.016 4.530 4.550 -0.006 0.000 0.292 231 Y C 2.383 178.142 175.900 -0.235 0.000 1.130 231 Y CA 0.688 58.685 58.100 -0.172 0.000 1.254 231 Y CB -0.569 37.809 38.460 -0.137 0.000 1.000 231 Y HN 0.088 nan 8.280 nan 0.000 0.554 232 V N 0.212 119.995 119.914 -0.219 0.000 2.283 232 V HA -0.268 3.848 4.120 -0.007 0.000 0.243 232 V C 2.437 178.353 176.094 -0.297 0.000 1.039 232 V CA 2.125 64.204 62.300 -0.368 0.000 1.016 232 V CB -0.451 30.983 31.823 -0.647 0.000 0.650 232 V HN 0.240 nan 8.190 nan 0.000 0.449 233 K N 0.828 121.072 120.400 -0.261 0.000 2.002 233 K HA -0.170 4.145 4.320 -0.007 0.000 0.209 233 K C 2.135 178.632 176.600 -0.171 0.000 1.048 233 K CA 1.717 57.879 56.287 -0.208 0.000 0.930 233 K CB -0.439 31.954 32.500 -0.177 0.000 0.714 233 K HN 0.198 nan 8.250 nan 0.000 0.438 234 K N -0.641 119.667 120.400 -0.154 0.000 2.286 234 K HA -0.102 4.214 4.320 -0.007 0.000 0.203 234 K C 1.885 178.418 176.600 -0.111 0.000 1.045 234 K CA 1.395 57.612 56.287 -0.117 0.000 0.935 234 K CB -0.256 32.178 32.500 -0.110 0.000 0.737 234 K HN 0.472 nan 8.250 nan 0.000 0.460 235 G N 0.339 109.059 108.800 -0.133 0.000 2.539 235 G HA2 -0.080 3.875 3.960 -0.007 0.000 0.215 235 G HA3 -0.080 3.875 3.960 -0.007 0.000 0.215 235 G C 1.450 176.224 174.900 -0.211 0.000 1.141 235 G CA -0.113 44.894 45.100 -0.156 0.000 0.806 235 G HN 0.080 nan 8.290 nan 0.000 0.533 236 L N 0.211 121.307 121.223 -0.211 0.000 2.044 236 L HA 0.076 4.412 4.340 -0.007 0.000 0.205 236 L C 1.344 178.113 176.870 -0.168 0.000 1.075 236 L CA 0.745 55.464 54.840 -0.202 0.000 0.747 236 L CB -0.246 41.693 42.059 -0.200 0.000 0.903 236 L HN 0.176 nan 8.230 nan 0.000 0.435 237 E N 1.779 121.889 120.200 -0.150 0.000 2.148 237 E HA 0.044 4.390 4.350 -0.007 0.000 0.308 237 E C -0.442 176.069 176.600 -0.148 0.000 1.278 237 E CA 0.049 56.377 56.400 -0.120 0.000 1.368 237 E CB -0.052 29.594 29.700 -0.091 0.000 1.229 237 E HN 0.407 nan 8.360 nan 0.000 0.494 238 Q N 0.569 120.240 119.800 -0.215 0.000 3.449 238 Q HA 0.096 4.432 4.340 -0.007 0.000 0.272 238 Q C -0.134 175.703 176.000 -0.272 0.000 0.787 238 Q CA -0.016 55.531 55.803 -0.426 0.000 0.904 238 Q CB 1.050 29.257 28.738 -0.884 0.000 1.536 238 Q HN 0.190 nan 8.270 nan 0.000 0.387 239 T N -1.959 112.571 114.554 -0.040 0.000 3.086 239 T HA -0.009 4.337 4.350 -0.007 0.000 0.250 239 T C 0.496 175.273 174.700 0.128 0.000 1.074 239 T CA -0.140 61.978 62.100 0.031 0.000 0.988 239 T CB 0.270 69.144 68.868 0.012 0.000 0.988 239 T HN 0.234 nan 8.240 nan 0.000 0.530 240 D N 3.721 124.265 120.400 0.239 0.000 2.346 240 D HA 0.041 4.677 4.640 -0.007 0.000 0.267 240 D C -1.187 175.248 176.300 0.225 0.000 1.320 240 D CA -1.613 52.508 54.000 0.203 0.000 0.951 240 D CB 1.339 42.237 40.800 0.164 0.000 1.079 240 D HN 0.141 nan 8.370 nan 0.000 0.509 241 P HA -0.085 nan 4.420 nan 0.000 0.228 241 P C 0.244 177.600 177.300 0.095 0.000 1.151 241 P CA 0.462 63.642 63.100 0.133 0.000 0.770 241 P CB 0.409 32.165 31.700 0.092 0.000 0.786 242 N N 0.151 118.888 118.700 0.061 0.000 2.295 242 N HA 0.213 4.949 4.740 -0.007 0.000 0.221 242 N C 0.319 175.815 175.510 -0.024 0.000 1.129 242 N CA 0.179 53.243 53.050 0.023 0.000 0.836 242 N CB 0.541 39.039 38.487 0.017 0.000 1.040 242 N HN 0.330 nan 8.380 nan 0.000 0.494 243 I N -0.399 120.130 120.570 -0.069 0.000 2.656 243 I HA 0.141 4.307 4.170 -0.007 0.000 0.292 243 I C -0.768 175.212 176.117 -0.228 0.000 1.144 243 I CA -0.887 60.277 61.300 -0.227 0.000 1.038 243 I CB 2.762 40.416 38.000 -0.577 0.000 1.244 243 I HN -0.259 nan 8.210 nan 0.000 0.420 244 D N 4.629 124.942 120.400 -0.144 0.000 2.380 244 D HA 0.191 4.827 4.640 -0.007 0.000 0.230 244 D C 0.150 176.351 176.300 -0.166 0.000 1.154 244 D CA 0.078 53.997 54.000 -0.134 0.000 0.859 244 D CB 0.712 41.496 40.800 -0.027 0.000 1.045 244 D HN 0.341 nan 8.370 nan 0.000 0.495 245 Y N 2.605 122.677 120.300 -0.380 0.000 2.314 245 Y HA -0.001 4.545 4.550 -0.007 0.000 0.294 245 Y C 2.481 178.154 175.900 -0.378 0.000 1.119 245 Y CA 0.506 58.416 58.100 -0.317 0.000 1.179 245 Y CB 0.036 38.302 38.460 -0.323 0.000 1.025 245 Y HN 0.326 nan 8.280 nan 0.000 0.541 246 K N 0.198 120.053 120.400 -0.909 0.000 2.074 246 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 246 K C -0.179 176.379 176.600 -0.071 0.000 1.048 246 K CA 1.582 57.518 56.287 -0.585 0.000 0.926 246 K CB -0.301 31.728 32.500 -0.786 0.000 0.713 246 K HN 0.406 nan 8.250 nan 0.000 0.444 247 Y N -0.175 120.116 120.300 -0.014 0.000 2.696 247 Y HA 0.147 4.693 4.550 -0.007 0.000 0.378 247 Y C -0.423 175.604 175.900 0.211 0.000 1.012 247 Y CA -1.275 56.875 58.100 0.085 0.000 1.396 247 Y CB 0.288 38.770 38.460 0.037 0.000 1.415 247 Y HN -0.049 nan 8.280 nan 0.000 0.569 248 F N 2.776 122.939 119.950 0.355 0.000 2.705 248 F HA 0.094 4.617 4.527 -0.007 0.000 0.355 248 F C 0.836 176.920 175.800 0.472 0.000 1.172 248 F CA -1.379 56.835 58.000 0.358 0.000 1.332 248 F CB -0.985 38.239 39.000 0.372 0.000 1.621 248 F HN 0.296 nan 8.300 nan 0.000 0.605 249 D N 0.733 121.250 120.400 0.195 0.000 2.563 249 D HA -0.209 4.427 4.640 -0.007 0.000 0.229 249 D C 0.233 176.543 176.300 0.017 0.000 1.159 249 D CA 1.130 55.221 54.000 0.151 0.000 0.869 249 D CB 0.561 41.389 40.800 0.047 0.000 1.203 249 D HN 0.385 nan 8.370 nan 0.000 0.478 250 Y N 1.871 122.083 120.300 -0.147 0.000 2.736 250 Y HA 0.267 4.813 4.550 -0.007 0.000 0.272 250 Y C 1.952 177.795 175.900 -0.094 0.000 1.118 250 Y CA 0.084 58.077 58.100 -0.178 0.000 1.248 250 Y CB 0.203 38.588 38.460 -0.125 0.000 1.437 250 Y HN 0.529 nan 8.280 nan 0.000 0.481 251 K N -0.879 119.598 120.400 0.129 0.000 2.886 251 K HA 0.164 4.480 4.320 -0.007 0.000 0.257 251 K C 0.579 177.206 176.600 0.045 0.000 2.209 251 K CA -0.153 56.171 56.287 0.062 0.000 1.251 251 K CB 0.019 32.560 32.500 0.069 0.000 2.489 251 K HN -0.214 nan 8.250 nan 0.000 0.388 252 R N 2.225 122.753 120.500 0.046 0.000 3.298 252 R HA 0.175 4.511 4.340 -0.007 0.000 0.249 252 R C -1.294 175.021 176.300 0.025 0.000 1.563 252 R CA 1.084 57.200 56.100 0.026 0.000 1.378 252 R CB -1.265 29.046 30.300 0.018 0.000 1.250 252 R HN 0.595 nan 8.270 nan 0.000 0.580 253 T N -2.002 112.580 114.554 0.048 0.000 0.751 253 T HA -0.148 4.198 4.350 -0.007 0.000 0.758 253 T C -0.759 174.045 174.700 0.173 0.000 0.995 253 T CA 0.077 62.217 62.100 0.066 0.000 3.995 253 T CB -0.885 67.984 68.868 0.001 0.000 2.314 253 T HN 0.606 nan 8.240 nan 0.000 0.393 254 H N 0.000 119.110 119.070 0.066 0.000 2.539 254 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 254 H CA 0.000 56.118 56.048 0.117 0.000 1.023 254 H CB 0.000 29.854 29.762 0.153 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496