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_F 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 -2.060 112.481 114.554 -0.022 0.000 2.849 2 T HA 0.566 4.920 4.350 0.006 0.000 0.276 2 T C 0.373 175.051 174.700 -0.036 0.000 0.971 2 T CA -0.054 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 0.467 119.146 118.700 -0.035 0.000 2.376 3 N HA -0.008 4.736 4.740 0.006 0.000 0.177 3 N C 1.683 177.169 175.510 -0.041 0.000 1.024 3 N CA 0.569 53.591 53.050 -0.046 0.000 0.893 3 N CB -0.020 38.444 38.487 -0.038 0.000 0.980 3 N HN 0.733 nan 8.380 nan 0.000 0.439 4 E N -0.281 119.904 120.200 -0.025 0.000 2.502 4 E HA 0.029 4.383 4.350 0.006 0.000 0.194 4 E C 1.231 177.826 176.600 -0.008 0.000 1.062 4 E CA 0.276 56.668 56.400 -0.014 0.000 0.867 4 E CB -0.011 29.685 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 4.505 4.470 0.006 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 -0.142 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 1.816 122.350 120.570 -0.059 0.000 2.113 6 I HA -0.189 3.985 4.170 0.006 0.000 0.238 6 I C 2.386 178.452 176.117 -0.086 0.000 1.070 6 I CA 1.308 62.519 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 0.408 121.598 121.223 -0.055 0.000 1.990 7 L HA -0.280 4.064 4.340 0.006 0.000 0.213 7 L C 2.658 179.564 176.870 0.060 0.000 1.072 7 L CA 1.801 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 4.135 4.350 0.006 0.000 0.196 8 E C 2.229 178.878 176.600 0.083 0.000 0.996 8 E CA 1.145 57.577 56.400 0.053 0.000 0.832 8 E CB 0.152 29.874 29.700 0.037 0.000 0.756 8 E HN 0.338 nan 8.360 nan 0.000 0.491 9 S N -1.050 114.725 115.700 0.124 0.000 2.404 9 S HA -0.055 4.419 4.470 0.006 0.000 0.223 9 S C 1.436 176.192 174.600 0.260 0.000 1.040 9 S CA 0.274 58.584 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 4.733 4.550 0.013 0.000 0.291 10 Y C 2.617 178.520 175.900 0.004 0.000 1.141 10 Y CA 0.481 58.584 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 -3.344 112.437 115.700 0.136 0.000 2.619 11 S HA 0.387 4.861 4.470 0.006 0.000 0.238 11 S C 1.653 176.280 174.600 0.045 0.000 1.068 11 S CA 0.352 58.595 58.200 0.072 0.000 0.926 11 S CB 0.463 63.704 63.200 0.068 0.000 0.864 11 S HN 0.349 nan 8.310 nan 0.000 0.493 12 G N 0.594 109.425 108.800 0.051 0.000 2.132 12 G HA2 -0.122 3.842 3.960 0.006 0.000 0.228 12 G HA3 -0.122 3.842 3.960 0.006 0.000 0.228 12 G C -0.171 174.748 174.900 0.030 0.000 1.000 12 G CA 0.128 45.249 45.100 0.035 0.000 0.693 12 G HN 1.345 nan 8.290 nan 0.000 0.515 13 V N 0.574 120.508 119.914 0.034 0.000 3.012 13 V HA 0.762 4.886 4.120 0.006 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 2.126 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 4.199 118.766 114.554 0.022 0.000 2.903 14 T HA 0.181 4.535 4.350 0.006 0.000 0.314 14 T C -1.944 172.766 174.700 0.016 0.000 1.078 14 T CA -0.623 61.489 62.100 0.018 0.000 1.114 14 T CB 0.454 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 1.155 64.261 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 -1.070 119.136 120.200 0.009 0.000 2.419 16 E HA 0.099 4.453 4.350 0.006 0.000 0.190 16 E C 0.066 176.673 176.600 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 29.360 29.700 0.007 0.000 1.054 16 E HN -0.069 nan 8.360 nan 0.000 0.462 17 R N 1.330 121.837 120.500 0.013 0.000 3.084 17 R HA -0.176 4.168 4.340 0.006 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 29.159 30.300 0.013 0.000 1.330 17 R HN 0.290 nan 8.270 nan 0.000 0.465 18 K N 1.529 121.938 120.400 0.015 0.000 2.551 18 K HA 0.277 4.600 4.320 0.006 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 1.378 121.790 120.400 0.019 0.000 2.412 19 K HA 0.073 4.397 4.320 0.006 0.000 0.284 19 K C 0.214 176.829 176.600 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 2.170 117.885 115.700 0.026 0.000 2.593 20 S HA -0.109 4.365 4.470 0.006 0.000 0.303 20 S C 1.164 175.784 174.600 0.034 0.000 1.267 20 S CA -0.173 58.044 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 4.441 4.340 0.006 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 1.377 121.007 119.600 0.050 0.000 2.270 22 M HA -0.180 4.303 4.480 0.006 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 0.875 178.254 177.300 0.132 0.000 1.144 23 P CA 2.051 65.203 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 -0.955 121.953 122.820 0.146 0.000 1.924 24 A HA -0.021 4.303 4.320 0.006 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 -0.547 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 4.333 4.320 0.006 0.000 0.205 25 K C 1.692 178.567 176.600 0.458 0.000 1.049 25 K CA 1.204 57.669 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 0.353 121.757 121.223 0.301 0.000 2.095 26 L HA -0.139 4.205 4.340 0.006 0.000 0.204 26 L C 2.026 179.096 176.870 0.333 0.000 1.080 26 L CA 1.046 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 4.415 4.640 0.006 0.000 0.222 27 D C 1.853 178.431 176.300 0.464 0.000 0.980 27 D CA 0.549 54.746 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 0.339 nan 8.370 nan 0.000 0.527 28 W N -0.855 120.623 121.300 0.297 0.000 2.525 28 W HA 0.100 4.762 4.660 0.004 0.000 0.288 28 W C 1.150 177.727 176.519 0.097 0.000 1.200 28 W CA 0.309 57.750 57.345 0.160 0.000 1.349 28 W CB -0.390 29.132 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 -0.032 4.631 4.660 0.006 0.000 0.275 29 W C 2.581 179.112 176.519 0.021 0.000 1.239 29 W CA 1.552 58.961 57.345 0.106 0.000 1.266 29 W CB -1.008 28.592 29.460 0.233 0.000 1.112 29 W HN 0.016 nan 8.180 nan 0.000 0.576 30 Q N 0.055 120.003 119.800 0.247 0.000 2.050 30 Q HA -0.185 4.159 4.340 0.006 0.000 0.202 30 Q C 1.948 178.006 176.000 0.097 0.000 0.980 30 Q CA 2.257 58.125 55.803 0.108 0.000 0.840 30 Q CB -0.306 28.472 28.738 0.067 0.000 0.898 30 Q HN 0.133 nan 8.270 nan 0.000 0.424 31 S N 0.546 116.297 115.700 0.084 0.000 2.371 31 S HA -0.044 4.430 4.470 0.006 0.000 0.224 31 S C 1.930 176.457 174.600 -0.122 0.000 1.029 31 S CA 0.740 58.977 58.200 0.063 0.000 0.978 31 S CB -0.314 62.979 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 -0.207 4.117 4.320 0.006 0.000 0.216 32 A C 2.490 179.957 177.584 -0.194 0.000 1.210 32 A CA 2.740 54.409 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 -2.370 112.180 114.554 -0.007 0.000 2.778 33 T HA -0.048 4.306 4.350 0.006 0.000 0.269 33 T C 1.802 176.623 174.700 0.203 0.000 1.050 33 T CA 1.969 64.180 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 1.227 110.180 108.800 0.254 0.000 2.402 34 G HA2 -0.026 3.937 3.960 0.006 0.000 0.216 34 G HA3 -0.026 3.937 3.960 0.006 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 4.452 4.340 0.006 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 -0.796 41.294 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 -0.287 4.243 4.527 0.005 0.000 0.296 36 F C 2.149 177.959 175.800 0.016 0.000 1.159 36 F CA 2.318 60.316 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 0.302 121.219 121.223 -0.510 0.000 2.089 37 L HA -0.235 4.109 4.340 0.006 0.000 0.213 37 L C 2.757 179.451 176.870 -0.293 0.000 1.079 37 L CA 1.465 55.937 54.840 -0.614 0.000 0.758 37 L CB -2.080 39.687 42.059 -0.487 0.000 0.891 37 L HN 0.470 nan 8.230 nan 0.000 0.433 38 G N 0.450 109.154 108.800 -0.160 0.000 2.440 38 G HA2 -0.208 3.756 3.960 0.006 0.000 0.218 38 G HA3 -0.208 3.756 3.960 0.006 0.000 0.218 38 G C 1.643 176.541 174.900 -0.003 0.000 1.154 38 G CA 0.764 45.831 45.100 -0.055 0.000 0.767 38 G HN 0.282 nan 8.290 nan 0.000 0.552 39 L N -1.099 120.140 121.223 0.026 0.000 2.127 39 L HA 0.208 4.552 4.340 0.006 0.000 0.203 39 L C 2.502 179.438 176.870 0.109 0.000 1.080 39 L CA 0.473 55.362 54.840 0.081 0.000 0.768 39 L CB -0.514 41.621 42.059 0.126 0.000 0.924 39 L HN 0.246 nan 8.230 nan 0.000 0.444 40 F N 0.530 120.404 119.950 -0.128 0.000 2.192 40 F HA -0.298 4.234 4.527 0.008 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 0.028 nan 8.300 nan 0.000 0.494 41 M N 0.031 119.784 119.600 0.255 0.000 2.557 41 M HA -0.033 4.451 4.480 0.006 0.000 0.259 41 M C 1.876 178.180 176.300 0.007 0.000 1.086 41 M CA 0.993 56.359 55.300 0.110 0.000 1.096 41 M CB -0.896 31.697 32.600 -0.013 0.000 1.424 41 M HN 0.326 nan 8.290 nan 0.000 0.488 42 I N -1.668 118.894 120.570 -0.014 0.000 2.810 42 I HA 0.009 4.183 4.170 0.006 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 -0.606 37.358 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 3.664 3.960 0.006 0.000 0.216 43 G HA3 -0.300 3.664 3.960 0.006 0.000 0.216 43 G C 1.633 176.603 174.900 0.117 0.000 1.162 43 G CA 0.723 45.883 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 4.607 4.556 0.007 0.000 0.290 44 H C 2.120 177.348 175.328 -0.167 0.000 1.050 44 H CA 1.400 57.389 56.048 -0.100 0.000 1.309 44 H CB -0.005 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 -0.341 119.266 119.600 0.012 0.000 2.562 45 M HA 0.031 4.515 4.480 0.006 0.000 0.257 45 M C 0.426 176.637 176.300 -0.149 0.000 1.099 45 M CA 0.748 55.969 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 -1.473 118.482 119.950 0.009 0.000 2.490 46 F HA 0.165 4.696 4.527 0.007 0.000 0.280 46 F C 1.811 177.628 175.800 0.028 0.000 1.030 46 F CA 0.195 58.216 58.000 0.036 0.000 1.367 46 F CB -1.567 37.493 39.000 0.100 0.000 1.131 46 F HN 0.214 nan 8.300 nan 0.000 0.632 47 F N 0.414 120.419 119.950 0.092 0.000 2.287 47 F HA -0.141 4.389 4.527 0.006 0.000 0.301 47 F C 1.514 177.203 175.800 -0.186 0.000 1.069 47 F CA 1.139 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 0.246 119.852 119.914 -0.515 0.000 3.263 48 V HA -0.044 4.080 4.120 0.006 0.000 0.248 48 V C 2.148 178.152 176.094 -0.150 0.000 1.145 48 V CA 1.143 63.092 62.300 -0.585 0.000 1.107 48 V CB -0.157 31.116 31.823 -0.917 0.000 0.797 48 V HN 0.539 nan 8.190 nan 0.000 0.467 49 S N 0.173 115.851 115.700 -0.037 0.000 2.786 49 S HA -0.075 4.399 4.470 0.006 0.000 0.223 49 S C 1.541 176.169 174.600 0.047 0.000 0.956 49 S CA 0.725 58.953 58.200 0.047 0.000 0.961 49 S CB -0.708 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 -1.746 112.828 114.554 0.033 0.000 3.129 50 T HA 0.262 4.616 4.350 0.006 0.000 0.251 50 T C 1.125 175.813 174.700 -0.019 0.000 1.117 50 T CA -0.178 61.944 62.100 0.037 0.000 1.034 50 T CB -0.458 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 0.795 121.307 120.570 -0.096 0.000 3.291 51 I HA 0.309 4.483 4.170 0.006 0.000 0.279 51 I C 1.360 177.350 176.117 -0.212 0.000 1.294 51 I CA 0.266 61.416 61.300 -0.250 0.000 1.428 51 I CB -0.262 37.303 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 2.611 52 L HA 0.165 4.509 4.340 0.006 0.000 0.229 52 L C -0.028 176.808 176.870 -0.057 0.000 1.137 52 L CA 0.153 54.938 54.840 -0.091 0.000 0.901 52 L CB -0.264 41.762 42.059 -0.056 0.000 1.098 52 L HN 0.048 nan 8.230 nan 0.000 0.456 53 L N 0.737 121.930 121.223 -0.049 0.000 2.488 53 L HA 0.488 4.832 4.340 0.006 0.000 0.250 53 L C 0.445 177.301 176.870 -0.024 0.000 1.280 53 L CA -0.610 54.214 54.840 -0.027 0.000 0.929 53 L CB 0.864 42.920 42.059 -0.004 0.000 1.200 53 L HN 0.141 nan 8.230 nan 0.000 0.495 54 G N 0.626 109.406 108.800 -0.034 0.000 3.222 54 G HA2 -0.248 3.716 3.960 0.006 0.000 0.685 54 G HA3 -0.248 3.716 3.960 0.006 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 -0.127 4.517 4.640 0.006 0.000 0.204 55 D C 2.318 178.661 176.300 0.071 0.000 0.982 55 D CA 1.524 55.547 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 0.832 119.573 118.700 0.068 0.000 2.106 56 N HA -0.107 4.636 4.740 0.006 0.000 0.188 56 N C 1.977 177.544 175.510 0.095 0.000 1.029 56 N CA 0.897 53.994 53.050 0.078 0.000 0.848 56 N CB -0.596 37.921 38.487 0.049 0.000 1.007 56 N HN 0.129 nan 8.380 nan 0.000 0.423 57 V N 1.942 121.894 119.914 0.063 0.000 2.287 57 V HA -0.194 3.930 4.120 0.006 0.000 0.248 57 V C 2.706 178.944 176.094 0.241 0.000 1.053 57 V CA 1.530 63.893 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 0.268 119.953 119.600 0.141 0.000 2.099 58 M HA -0.112 4.372 4.480 0.006 0.000 0.262 58 M C 2.196 178.573 176.300 0.128 0.000 1.067 58 M CA 2.055 57.425 55.300 0.118 0.000 1.124 58 M CB -0.899 31.723 32.600 0.037 0.000 1.353 58 M HN 0.408 nan 8.290 nan 0.000 0.410 59 L N 0.319 121.613 121.223 0.117 0.000 2.187 59 L HA -0.186 4.158 4.340 0.006 0.000 0.213 59 L C 2.015 178.963 176.870 0.129 0.000 1.100 59 L CA 1.927 56.815 54.840 0.080 0.000 0.765 59 L CB -1.122 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 4.493 4.660 0.007 0.000 0.321 60 W C 2.584 179.111 176.519 0.014 0.000 1.196 60 W CA 3.125 60.475 57.345 0.009 0.000 1.304 60 W CB -0.999 28.477 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 3.803 4.120 0.006 0.000 0.251 61 V C 2.093 178.030 176.094 -0.262 0.000 1.063 61 V CA 3.110 65.231 62.300 -0.299 0.000 1.055 61 V CB -2.223 29.554 31.823 -0.076 0.000 0.657 61 V HN 0.424 nan 8.190 nan 0.000 0.455 62 T N -2.261 112.212 114.554 -0.134 0.000 2.881 62 T HA -0.192 4.162 4.350 0.006 0.000 0.270 62 T C 1.799 176.444 174.700 -0.092 0.000 1.068 62 T CA 1.847 63.880 62.100 -0.112 0.000 1.131 62 T CB -0.402 68.446 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 4.437 4.320 0.006 0.000 0.205 63 K C 2.513 178.965 176.600 -0.246 0.000 1.047 63 K CA 0.894 57.091 56.287 -0.149 0.000 0.943 63 K CB 0.015 32.440 32.500 -0.124 0.000 0.725 63 K HN 0.354 nan 8.250 nan 0.000 0.439 64 K N -0.066 120.123 120.400 -0.351 0.000 2.218 64 K HA -0.167 4.157 4.320 0.006 0.000 0.205 64 K C 1.806 178.252 176.600 -0.257 0.000 1.046 64 K CA 1.207 57.216 56.287 -0.463 0.000 0.933 64 K CB -0.252 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 2.234 121.968 119.950 -0.361 0.000 2.365 65 F HA -0.075 4.456 4.527 0.006 0.000 0.300 65 F C 1.795 177.439 175.800 -0.260 0.000 1.090 65 F CA 1.165 58.978 58.000 -0.312 0.000 1.408 65 F CB -0.077 38.710 39.000 -0.354 0.000 1.060 65 F HN 0.056 nan 8.300 nan 0.000 0.534 66 Q N 0.033 119.762 119.800 -0.119 0.000 2.280 66 Q HA 0.189 4.532 4.340 0.006 0.000 0.201 66 Q C 0.273 176.119 176.000 -0.258 0.000 0.890 66 Q CA -0.066 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 2.577 123.566 121.223 -0.391 0.000 3.762 67 L HA -0.296 4.048 4.340 0.006 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 -1.507 40.462 42.059 -0.150 0.000 1.600 67 L HN 0.438 nan 8.230 nan 0.000 0.862 68 D N 1.394 121.429 120.400 -0.608 0.000 2.117 68 D HA -0.226 4.417 4.640 0.006 0.000 0.197 68 D C 1.439 177.659 176.300 -0.133 0.000 0.987 68 D CA 1.835 55.667 54.000 -0.280 0.000 0.829 68 D CB -0.360 40.305 40.800 -0.227 0.000 0.961 68 D HN 0.625 nan 8.370 nan 0.000 0.460 69 F N -0.161 119.830 119.950 0.068 0.000 2.707 69 F HA 0.402 4.933 4.527 0.006 0.000 0.299 69 F C 1.202 177.048 175.800 0.077 0.000 1.259 69 F CA -0.989 57.051 58.000 0.066 0.000 1.437 69 F CB -0.953 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 4.296 4.170 0.006 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 3.219 123.180 119.950 0.020 0.000 2.307 71 F HA 0.417 4.949 4.527 0.007 0.000 0.369 71 F C 0.984 176.772 175.800 -0.021 0.000 1.076 71 F CA -0.611 57.388 58.000 -0.002 0.000 1.149 71 F CB 0.219 39.211 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 4.051 4.350 0.006 0.000 0.416 72 E C 1.555 178.184 176.600 0.048 0.000 1.565 72 E CA 2.029 58.462 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 4.448 3.960 0.006 0.000 0.223 73 G HA3 0.484 4.448 3.960 0.006 0.000 0.223 73 G C 0.288 175.181 174.900 -0.011 0.000 1.071 73 G CA 0.914 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 4.428 3.960 0.006 0.000 0.298 74 G HA3 0.464 4.428 3.960 0.006 0.000 0.298 74 G C -1.873 173.017 174.900 -0.018 0.000 1.575 74 G CA -0.628 44.450 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 4.648 4.320 0.006 0.000 0.229 75 K C -1.970 174.563 176.600 -0.112 0.000 1.022 75 K CA -1.732 54.508 56.287 -0.078 0.000 1.045 75 K CB 3.101 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 1.363 178.564 177.300 -0.164 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 4.032 4.170 0.006 0.000 0.266 77 I C 2.057 177.865 176.117 -0.514 0.000 1.257 77 I CA 0.644 61.718 61.300 -0.377 0.000 1.465 77 I CB -0.042 37.771 38.000 -0.311 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 -0.248 0.000 2.591 78 V HA -0.147 3.977 4.120 0.006 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 3.990 4.120 0.006 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 -0.547 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 4.372 4.470 0.006 0.000 0.238 80 S C 1.640 176.161 174.600 -0.131 0.000 1.010 80 S CA 1.519 59.583 58.200 -0.227 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 4.646 4.527 0.006 0.000 0.296 81 F C 1.607 177.475 175.800 0.112 0.000 1.110 81 F CA -0.078 57.945 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 -0.342 121.048 121.223 0.279 0.000 2.202 82 L HA 0.076 4.420 4.340 0.006 0.000 0.205 82 L C 2.441 179.521 176.870 0.349 0.000 1.083 82 L CA 1.228 56.259 54.840 0.318 0.000 0.790 82 L CB -1.176 41.012 42.059 0.215 0.000 0.942 82 L HN 0.015 nan 8.230 nan 0.000 0.452 83 A N -0.508 122.449 122.820 0.227 0.000 1.840 83 A HA -0.017 4.307 4.320 0.006 0.000 0.214 83 A C 2.446 180.150 177.584 0.200 0.000 1.198 83 A CA 1.365 53.484 52.037 0.137 0.000 0.608 83 A CB -1.050 17.957 19.000 0.011 0.000 0.839 83 A HN 0.305 nan 8.150 nan 0.000 0.443 84 A N -1.367 121.587 122.820 0.224 0.000 2.042 84 A HA -0.134 4.190 4.320 0.006 0.000 0.222 84 A C 1.984 179.780 177.584 0.354 0.000 1.167 84 A CA 1.963 54.179 52.037 0.298 0.000 0.649 84 A CB -0.657 18.512 19.000 0.282 0.000 0.809 84 A HN 0.732 nan 8.150 nan 0.000 0.457 85 F N 0.182 120.258 119.950 0.210 0.000 2.164 85 F HA 0.024 4.555 4.527 0.007 0.000 0.287 85 F C 1.920 177.851 175.800 0.217 0.000 1.086 85 F CA 1.438 59.549 58.000 0.184 0.000 1.249 85 F CB -0.346 38.749 39.000 0.159 0.000 1.059 85 F HN -0.056 nan 8.300 nan 0.000 0.490 86 V N 1.273 121.224 119.914 0.061 0.000 3.488 86 V HA -0.224 3.900 4.120 0.006 0.000 0.273 86 V C 1.835 177.922 176.094 -0.011 0.000 1.209 86 V CA 1.406 63.637 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 2.656 87 F HA 0.222 4.754 4.527 0.007 0.000 0.291 87 F C 2.182 178.017 175.800 0.057 0.000 1.122 87 F CA 0.556 58.536 58.000 -0.032 0.000 1.427 87 F CB 0.263 39.255 39.000 -0.013 0.000 1.125 87 F HN 0.196 nan 8.300 nan 0.000 0.583 88 A N -0.167 122.676 122.820 0.038 0.000 1.935 88 A HA -0.008 4.316 4.320 0.006 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 -0.855 18.122 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 4.079 4.120 0.006 0.000 0.270 89 V C 1.710 177.869 176.094 0.108 0.000 1.221 89 V CA 1.132 63.435 62.300 0.005 0.000 1.163 89 V CB -1.107 30.724 31.823 0.013 0.000 0.847 89 V HN 0.606 nan 8.190 nan 0.000 0.468 90 F N 0.666 120.595 119.950 -0.034 0.000 2.222 90 F HA 0.118 4.650 4.527 0.009 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 -0.053 38.998 39.000 0.086 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 3.812 4.170 0.006 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 3.971 4.320 0.006 0.000 0.220 92 A C 2.176 179.843 177.584 0.138 0.000 1.185 92 A CA 2.529 54.618 52.037 0.088 0.000 0.639 92 A CB -1.206 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 4.592 4.556 0.009 0.000 0.300 93 H C 2.250 177.496 175.328 -0.136 0.000 1.082 93 H CA 2.221 58.230 56.048 -0.066 0.000 1.308 93 H CB -0.332 29.342 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 4.091 4.320 0.006 0.000 0.217 94 A C 2.399 179.921 177.584 -0.104 0.000 1.198 94 A CA 1.761 53.647 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 0.335 120.225 119.950 -0.099 0.000 2.192 95 F HA -0.138 4.397 4.527 0.013 0.000 0.301 95 F C 1.708 177.450 175.800 -0.097 0.000 1.079 95 F CA 1.738 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 -1.010 120.156 121.223 -0.095 0.000 2.513 96 L HA 0.188 4.532 4.340 0.006 0.000 0.222 96 L C 2.172 178.883 176.870 -0.265 0.000 1.096 96 L CA 0.736 55.469 54.840 -0.178 0.000 0.857 96 L CB -0.614 41.444 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 4.394 4.320 0.006 0.000 0.217 97 A C 2.018 179.259 177.584 -0.572 0.000 1.205 97 A CA -0.114 51.653 52.037 -0.450 0.000 0.875 97 A CB -0.114 18.503 19.000 -0.637 0.000 0.910 97 A HN 0.440 nan 8.150 nan 0.000 0.501 98 M N -1.634 117.601 119.600 -0.607 0.000 2.561 98 M HA 0.176 4.660 4.480 0.006 0.000 0.238 98 M C 1.312 177.329 176.300 -0.472 0.000 1.131 98 M CA 0.651 55.397 55.300 -0.925 0.000 1.046 98 M CB -0.220 32.099 32.600 -0.468 0.000 1.532 98 M HN 0.211 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 4.357 4.340 0.006 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 -0.060 0.000 2.591 100 K HA 0.122 4.446 4.320 0.006 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 0.120 0.000 1.127 100 K CB -0.235 32.359 32.500 0.157 0.000 0.871 100 K HN 0.018 nan 8.250 nan 0.000 0.507 101 F N 0.711 120.726 119.950 0.109 0.000 2.371 101 F HA 0.260 4.787 4.527 -0.001 0.000 0.329 101 F C -1.500 174.364 175.800 0.107 0.000 1.107 101 F CA -2.780 55.277 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 -0.848 176.533 177.300 0.135 0.000 1.231 102 P CA -0.058 63.139 63.100 0.162 0.000 0.790 102 P CB 1.012 32.810 31.700 0.164 0.000 0.951 103 I N 2.455 123.101 120.570 0.127 0.000 2.662 103 I HA 0.257 4.431 4.170 0.006 0.000 0.258 103 I C -1.842 174.328 176.117 0.089 0.000 1.489 103 I CA -0.122 61.239 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 3.179 121.938 118.700 0.098 0.000 6.064 104 N HA -0.150 4.594 4.740 0.006 0.000 0.169 104 N C -0.285 175.317 175.510 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 38.493 38.487 0.091 0.000 1.630 104 N HN 0.203 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 0.002 0.000 0.278 105 Y C 2.330 178.294 175.900 0.107 0.000 1.192 105 Y CA 2.635 60.755 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 -0.066 120.415 120.500 -0.032 0.000 2.070 106 R HA -0.191 4.152 4.340 0.006 0.000 0.232 106 R C 2.279 178.548 176.300 -0.051 0.000 1.138 106 R CA 1.933 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 -0.676 119.145 119.800 0.034 0.000 2.268 107 Q HA -0.241 4.102 4.340 0.006 0.000 0.210 107 Q C 1.788 177.857 176.000 0.116 0.000 0.988 107 Q CA 1.889 57.733 55.803 0.068 0.000 0.883 107 Q CB -0.185 28.602 28.738 0.083 0.000 0.911 107 Q HN 0.429 nan 8.270 nan 0.000 0.430 108 Y N 0.547 120.844 120.300 -0.006 0.000 2.138 108 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 108 Y C 2.126 178.007 175.900 -0.032 0.000 1.115 108 Y CA 1.078 59.196 58.100 0.031 0.000 1.105 108 Y CB -0.346 38.142 38.460 0.047 0.000 1.004 108 Y HN 0.112 nan 8.280 nan 0.000 0.494 109 L N 0.788 122.099 121.223 0.147 0.000 2.021 109 L HA -0.234 4.110 4.340 0.006 0.000 0.215 109 L C 2.402 179.207 176.870 -0.109 0.000 1.074 109 L CA 2.961 57.772 54.840 -0.049 0.000 0.760 109 L CB -1.525 40.289 42.059 -0.408 0.000 0.889 109 L HN 0.605 nan 8.230 nan 0.000 0.433 110 T N -2.904 111.588 114.554 -0.102 0.000 2.674 110 T HA -0.269 4.085 4.350 0.006 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 67.448 68.868 -0.074 0.000 0.864 110 T HN 0.370 nan 8.240 nan 0.000 0.427 111 F N 2.549 122.384 119.950 -0.191 0.000 2.069 111 F HA -0.035 4.496 4.527 0.006 0.000 0.298 111 F C 2.540 178.151 175.800 -0.314 0.000 1.113 111 F CA 1.805 59.676 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 -0.080 120.166 120.400 -0.256 0.000 1.980 112 K HA -0.238 4.086 4.320 0.006 0.000 0.223 112 K C 1.940 178.337 176.600 -0.338 0.000 1.052 112 K CA 2.791 58.812 56.287 -0.444 0.000 0.974 112 K CB -0.918 31.325 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 4.068 4.350 0.006 0.000 0.264 113 T C 1.784 176.378 174.700 -0.177 0.000 1.085 113 T CA 2.280 64.290 62.100 -0.150 0.000 1.164 113 T CB -1.009 67.803 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 -0.097 4.465 4.556 0.009 0.000 0.294 114 H C 2.344 177.447 175.328 -0.375 0.000 1.095 114 H CA 2.395 58.243 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 -0.197 119.883 120.400 -0.532 0.000 2.059 115 K HA -0.204 4.120 4.320 0.006 0.000 0.212 115 K C 1.552 177.952 176.600 -0.333 0.000 1.050 115 K CA 2.155 58.139 56.287 -0.504 0.000 0.927 115 K CB -0.096 32.075 32.500 -0.548 0.000 0.714 115 K HN 0.417 nan 8.250 nan 0.000 0.447 116 D N 0.639 120.872 120.400 -0.277 0.000 2.123 116 D HA -0.114 4.530 4.640 0.006 0.000 0.200 116 D C 2.139 178.339 176.300 -0.167 0.000 0.976 116 D CA 0.943 54.834 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 0.280 121.385 121.223 -0.197 0.000 1.976 117 L HA -0.150 4.194 4.340 0.006 0.000 0.209 117 L C 2.711 179.463 176.870 -0.197 0.000 1.071 117 L CA 0.868 55.606 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 -0.400 119.011 119.600 -0.315 0.000 2.082 118 M HA -0.203 4.281 4.480 0.006 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 31.635 32.600 -0.484 0.000 1.307 118 M HN 0.269 nan 8.290 nan 0.000 0.409 119 R N 0.280 120.699 120.500 -0.135 0.000 3.322 119 R HA -0.170 4.174 4.340 0.006 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 -2.759 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 -0.651 118.353 119.070 -0.109 0.000 2.594 120 H HA 0.211 4.770 4.556 0.005 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 1.059 30.771 29.762 -0.084 0.000 1.409 120 H HN 0.346 nan 8.280 nan 0.000 0.460 121 G N 4.521 113.189 108.800 -0.220 0.000 2.777 121 G HA2 -0.405 3.559 3.960 0.006 0.000 0.217 121 G HA3 -0.405 3.559 3.960 0.006 0.000 0.217 121 G C 0.935 175.655 174.900 -0.300 0.000 1.295 121 G CA 1.402 46.374 45.100 -0.214 0.000 0.800 121 G HN 0.739 nan 8.290 nan 0.000 0.637 122 D N -0.839 119.269 120.400 -0.486 0.000 2.190 122 D HA -0.055 4.589 4.640 0.006 0.000 0.200 122 D C 2.523 178.754 176.300 -0.114 0.000 0.992 122 D CA 1.544 55.414 54.000 -0.218 0.000 0.854 122 D CB -0.196 40.537 40.800 -0.113 0.000 0.936 122 D HN 0.310 nan 8.370 nan 0.000 0.462 123 T N -1.066 113.336 114.554 -0.252 0.000 2.951 123 T HA -0.063 4.291 4.350 0.006 0.000 0.268 123 T C 1.861 176.685 174.700 0.206 0.000 1.073 123 T CA 1.114 63.283 62.100 0.116 0.000 1.134 123 T CB -0.129 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 1.904 116.510 114.554 0.087 0.000 2.942 124 T HA 0.195 4.548 4.350 0.006 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 68.787 68.868 0.069 0.000 0.883 124 T HN 0.276 nan 8.240 nan 0.000 0.468 125 L N -0.651 120.682 121.223 0.183 0.000 2.275 125 L HA -0.006 4.338 4.340 0.006 0.000 0.215 125 L C 2.260 179.258 176.870 0.212 0.000 1.119 125 L CA 0.823 55.767 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 0.581 121.959 121.300 0.131 0.000 2.348 126 W HA -0.257 4.404 4.660 0.002 0.000 0.324 126 W C 2.504 179.125 176.519 0.171 0.000 1.209 126 W CA 1.470 58.887 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 0.984 122.425 121.300 0.235 0.000 2.244 127 W HA -0.436 4.225 4.660 0.001 0.000 0.336 127 W C 2.090 178.491 176.519 -0.197 0.000 1.352 127 W CA 2.516 59.868 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 0.423 120.980 120.570 -0.021 0.000 2.194 128 I HA -0.403 3.771 4.170 0.006 0.000 0.246 128 I C 2.620 178.550 176.117 -0.312 0.000 1.093 128 I CA 1.847 63.049 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 4.182 4.340 0.006 0.000 0.202 129 Q C 2.333 177.901 176.000 -0.720 0.000 0.978 129 Q CA 1.660 57.062 55.803 -0.667 0.000 0.844 129 Q CB -0.218 28.103 28.738 -0.695 0.000 0.898 129 Q HN 0.587 nan 8.270 nan 0.000 0.426 130 A N -0.344 121.988 122.820 -0.812 0.000 2.167 130 A HA -0.086 4.238 4.320 0.006 0.000 0.214 130 A C 1.769 179.038 177.584 -0.525 0.000 1.151 130 A CA 0.720 52.354 52.037 -0.671 0.000 0.735 130 A CB -0.103 18.260 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 -0.025 4.458 4.480 0.006 0.000 0.257 131 M C 2.395 178.602 176.300 -0.155 0.000 1.107 131 M CA 2.280 57.300 55.300 -0.466 0.000 1.169 131 M CB -0.704 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 4.232 4.350 0.006 0.000 0.269 132 T C 1.974 176.738 174.700 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 0.426 109.308 108.800 0.137 0.000 2.440 133 G HA2 -0.157 3.807 3.960 0.006 0.000 0.218 133 G HA3 -0.157 3.807 3.960 0.006 0.000 0.218 133 G C 1.231 176.100 174.900 -0.052 0.000 1.154 133 G CA 0.804 45.993 45.100 0.149 0.000 0.767 133 G HN 0.479 nan 8.290 nan 0.000 0.552 134 F N 2.387 122.276 119.950 -0.102 0.000 2.060 134 F HA 0.120 4.652 4.527 0.008 0.000 0.295 134 F C 2.875 178.589 175.800 -0.143 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 0.866 123.673 122.820 -0.023 0.000 1.909 135 A HA -0.330 3.994 4.320 0.006 0.000 0.221 135 A C 2.301 179.813 177.584 -0.121 0.000 1.223 135 A CA 2.561 54.563 52.037 -0.057 0.000 0.658 135 A CB -1.183 17.852 19.000 0.058 0.000 0.831 135 A HN 0.549 nan 8.150 nan 0.000 0.462 136 M N -1.714 117.836 119.600 -0.083 0.000 2.706 136 M HA -0.060 4.424 4.480 0.006 0.000 0.251 136 M C 1.670 178.005 176.300 0.058 0.000 1.070 136 M CA 0.807 56.107 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 -0.475 119.278 119.950 -0.329 0.000 2.186 137 F HA -0.204 4.325 4.527 0.003 0.000 0.299 137 F C 1.683 177.278 175.800 -0.342 0.000 1.090 137 F CA 1.002 58.734 58.000 -0.448 0.000 1.307 137 F CB 0.041 38.430 39.000 -1.020 0.000 1.019 137 F HN 0.049 nan 8.300 nan 0.000 0.489 138 F N -0.660 119.363 119.950 0.123 0.000 2.222 138 F HA -0.058 4.473 4.527 0.006 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 -0.699 38.261 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 4.183 4.340 0.006 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 -0.553 108.257 108.800 0.016 0.000 2.562 140 G HA2 -0.290 3.673 3.960 0.006 0.000 0.223 140 G HA3 -0.290 3.673 3.960 0.006 0.000 0.223 140 G C 1.718 176.471 174.900 -0.245 0.000 1.102 140 G CA 1.244 46.275 45.100 -0.114 0.000 0.742 140 G HN 0.397 nan 8.290 nan 0.000 0.587 141 S N -0.147 115.518 115.700 -0.059 0.000 2.356 141 S HA -0.154 4.320 4.470 0.006 0.000 0.223 141 S C 2.688 177.226 174.600 -0.105 0.000 1.032 141 S CA 1.590 59.775 58.200 -0.025 0.000 1.005 141 S CB -0.517 62.804 63.200 0.202 0.000 0.867 141 S HN 0.577 nan 8.310 nan 0.000 0.449 142 V N 1.224 121.112 119.914 -0.042 0.000 2.215 142 V HA -0.294 3.830 4.120 0.006 0.000 0.246 142 V C 2.171 178.254 176.094 -0.018 0.000 1.047 142 V CA 2.574 64.852 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 4.350 4.556 0.006 0.000 0.292 143 H C 2.044 177.281 175.328 -0.151 0.000 1.100 143 H CA 2.680 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 -1.118 119.807 121.223 -0.497 0.000 2.046 144 L HA -0.229 4.115 4.340 0.006 0.000 0.208 144 L C 2.302 178.777 176.870 -0.658 0.000 1.077 144 L CA 1.622 56.002 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 0.490 120.393 120.300 -0.662 0.000 2.145 145 Y HA -0.304 4.250 4.550 0.006 0.000 0.286 145 Y C 2.365 178.163 175.900 -0.169 0.000 1.145 145 Y CA 1.706 59.589 58.100 -0.361 0.000 1.148 145 Y CB -0.132 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 -0.170 120.438 120.570 0.063 0.000 2.068 146 I HA -0.404 3.770 4.170 0.006 0.000 0.238 146 I C 1.851 177.951 176.117 -0.028 0.000 1.046 146 I CA 1.620 62.961 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 -0.309 119.261 119.600 -0.050 0.000 2.814 147 M HA -0.161 4.323 4.480 0.006 0.000 0.237 147 M C 1.552 177.806 176.300 -0.077 0.000 1.039 147 M CA 1.339 56.620 55.300 -0.031 0.000 1.071 147 M CB -1.402 31.178 32.600 -0.032 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 4.495 4.480 0.006 0.000 0.318 148 M C 1.046 177.194 176.300 -0.253 0.000 0.930 148 M CA 0.691 55.869 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 -2.721 111.693 114.554 -0.234 0.000 2.978 149 T HA 0.252 4.606 4.350 0.006 0.000 0.248 149 T C 0.699 175.370 174.700 -0.048 0.000 1.018 149 T CA -0.065 61.931 62.100 -0.173 0.000 1.026 149 T CB 0.264 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 1.825 121.623 119.800 -0.004 0.000 2.928 150 Q HA 0.284 4.628 4.340 0.006 0.000 0.353 150 Q C -2.256 173.769 176.000 0.042 0.000 0.870 150 Q CA -1.786 54.051 55.803 0.058 0.000 0.963 150 Q CB 1.841 30.667 28.738 0.145 0.000 1.419 150 Q HN 0.304 nan 8.270 nan 0.000 0.396 151 P HA -0.192 nan 4.420 nan 0.000 0.242 151 P C 0.812 178.110 177.300 -0.003 0.000 1.197 151 P CA 0.955 64.051 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 0.422 120.221 119.800 -0.003 0.000 2.297 152 Q HA -0.017 4.326 4.340 0.006 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 27.020 28.738 -0.054 0.000 0.991 152 Q HN 0.186 nan 8.270 nan 0.000 0.498 153 T N 0.333 114.944 114.554 0.095 0.000 3.228 153 T HA 0.165 4.519 4.350 0.006 0.000 0.261 153 T C 0.946 175.672 174.700 0.045 0.000 1.171 153 T CA 0.012 62.194 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 0.096 120.660 120.570 -0.011 0.000 2.330 154 I HA 0.789 4.963 4.170 0.006 0.000 0.286 154 I C 0.605 176.654 176.117 -0.112 0.000 1.025 154 I CA -1.060 60.228 61.300 -0.021 0.000 1.197 154 I CB 1.038 39.058 38.000 0.033 0.000 1.358 154 I HN 0.186 nan 8.210 nan 0.000 0.467 155 G N 6.088 114.815 108.800 -0.122 0.000 2.634 155 G HA2 0.464 4.428 3.960 0.006 0.000 0.309 155 G HA3 0.464 4.428 3.960 0.006 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 0.217 0.000 0.788 156 P CB 0.660 32.458 31.700 0.162 0.000 0.822 157 V N 0.808 121.007 119.914 0.474 0.000 2.627 157 V HA -0.091 4.033 4.120 0.006 0.000 0.239 157 V C 2.847 179.191 176.094 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 31.002 31.823 0.501 0.000 0.802 157 V HN 0.172 nan 8.190 nan 0.000 0.482 158 S N 0.206 116.178 115.700 0.453 0.000 2.382 158 S HA -0.189 4.285 4.470 0.006 0.000 0.228 158 S C 2.002 176.751 174.600 0.248 0.000 1.027 158 S CA 1.766 60.123 58.200 0.262 0.000 0.991 158 S CB -0.513 62.716 63.200 0.049 0.000 0.823 158 S HN 0.461 nan 8.310 nan 0.000 0.469 159 S N 1.876 117.690 115.700 0.190 0.000 2.387 159 S HA 0.018 4.492 4.470 0.006 0.000 0.226 159 S C 2.184 176.905 174.600 0.202 0.000 1.026 159 S CA 1.029 59.326 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 1.327 117.191 115.700 0.272 0.000 2.382 160 S HA -0.048 4.426 4.470 0.006 0.000 0.228 160 S C 1.442 176.130 174.600 0.146 0.000 1.027 160 S CA 0.890 59.219 58.200 0.214 0.000 0.991 160 S CB -0.412 62.875 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 4.359 4.527 0.006 0.000 0.296 161 F C 2.507 178.328 175.800 0.035 0.000 1.144 161 F CA 1.893 59.897 58.000 0.006 0.000 1.185 161 F CB -0.565 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 4.017 4.340 0.006 0.000 0.248 162 R C 2.283 178.609 176.300 0.044 0.000 1.143 162 R CA 2.396 58.563 56.100 0.113 0.000 0.957 162 R CB -0.703 29.716 30.300 0.197 0.000 0.867 162 R HN 0.437 nan 8.270 nan 0.000 0.441 163 M N -0.080 119.573 119.600 0.087 0.000 2.113 163 M HA -0.211 4.273 4.480 0.006 0.000 0.255 163 M C 1.873 178.212 176.300 0.065 0.000 1.073 163 M CA 2.201 57.578 55.300 0.129 0.000 1.091 163 M CB -0.021 32.631 32.600 0.087 0.000 1.309 163 M HN 0.188 nan 8.290 nan 0.000 0.407 164 V N -5.300 114.542 119.914 -0.120 0.000 3.151 164 V HA 0.210 4.334 4.120 0.006 0.000 0.241 164 V C 1.840 177.720 176.094 -0.357 0.000 1.173 164 V CA 0.866 62.993 62.300 -0.288 0.000 1.154 164 V CB -0.608 31.004 31.823 -0.352 0.000 0.898 164 V HN 0.346 nan 8.190 nan 0.000 0.473 165 S N 0.790 116.233 115.700 -0.428 0.000 2.453 165 S HA 0.002 4.476 4.470 0.006 0.000 0.231 165 S C 1.593 176.062 174.600 -0.218 0.000 1.005 165 S CA 1.470 59.359 58.200 -0.518 0.000 0.949 165 S CB -0.155 62.133 63.200 -1.519 0.000 0.774 165 S HN 0.762 nan 8.310 nan 0.000 0.510 166 E N -1.163 118.967 120.200 -0.116 0.000 2.539 166 E HA 0.087 4.440 4.350 0.006 0.000 0.215 166 E C -0.981 175.777 176.600 0.264 0.000 0.965 166 E CA -0.315 56.128 56.400 0.073 0.000 1.019 166 E CB 0.373 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 0.947 122.210 121.300 -0.062 0.000 4.611 167 W HA -0.200 4.464 4.660 0.006 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 0.619 120.190 119.600 -0.049 0.000 2.449 168 M HA 0.035 4.519 4.480 0.006 0.000 0.262 168 M C 2.215 178.392 176.300 -0.204 0.000 1.152 168 M CA 0.545 55.696 55.300 -0.249 0.000 1.104 168 M CB -0.787 31.634 32.600 -0.298 0.000 1.416 168 M HN 0.624 nan 8.290 nan 0.000 0.519 169 W N 2.264 123.613 121.300 0.080 0.000 2.364 169 W HA -0.053 4.612 4.660 0.007 0.000 0.281 169 W C -1.455 175.151 176.519 0.145 0.000 1.219 169 W CA 0.892 58.400 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 1.805 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 -1.935 119.074 121.223 -0.357 0.000 2.022 171 L HA -0.084 4.260 4.340 0.006 0.000 0.204 171 L C 2.192 178.922 176.870 -0.233 0.000 1.076 171 L CA 1.296 55.961 54.840 -0.290 0.000 0.749 171 L CB -0.865 40.965 42.059 -0.382 0.000 0.903 171 L HN -0.104 nan 8.230 nan 0.000 0.439 172 Y N -0.567 119.637 120.300 -0.159 0.000 2.446 172 Y HA -0.303 4.251 4.550 0.006 0.000 0.287 172 Y C 2.236 177.934 175.900 -0.337 0.000 1.159 172 Y CA 0.722 58.693 58.100 -0.215 0.000 1.297 172 Y CB 0.026 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 -1.212 119.897 121.223 -0.190 0.000 2.127 173 L HA -0.066 4.278 4.340 0.006 0.000 0.203 173 L C 1.977 178.842 176.870 -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 41.332 42.059 -0.119 0.000 0.924 173 L HN -0.051 nan 8.230 nan 0.000 0.444 174 V N -0.368 119.546 119.914 0.001 0.000 2.231 174 V HA -0.218 3.906 4.120 0.006 0.000 0.240 174 V C 2.426 178.561 176.094 0.069 0.000 1.039 174 V CA 1.534 63.872 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 0.662 121.887 121.223 0.003 0.000 2.151 175 L HA -0.206 4.138 4.340 0.006 0.000 0.215 175 L C 2.177 179.031 176.870 -0.027 0.000 1.084 175 L CA 2.162 57.001 54.840 -0.002 0.000 0.764 175 L CB -1.066 40.983 42.059 -0.017 0.000 0.891 175 L HN 0.396 nan 8.230 nan 0.000 0.435 176 L N -1.206 119.963 121.223 -0.092 0.000 2.127 176 L HA -0.177 4.167 4.340 0.006 0.000 0.211 176 L C 2.056 178.741 176.870 -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 41.008 42.059 -0.436 0.000 0.899 176 L HN 0.271 nan 8.230 nan 0.000 0.434 177 F N -0.878 119.034 119.950 -0.062 0.000 2.387 177 F HA 0.188 4.719 4.527 0.006 0.000 0.294 177 F C 2.364 178.153 175.800 -0.017 0.000 1.093 177 F CA 0.709 58.687 58.000 -0.037 0.000 1.420 177 F CB -0.691 38.289 39.000 -0.033 0.000 1.086 177 F HN 0.160 nan 8.300 nan 0.000 0.531 178 A N -0.109 122.800 122.820 0.148 0.000 1.828 178 A HA -0.170 4.154 4.320 0.006 0.000 0.215 178 A C 2.213 179.836 177.584 0.065 0.000 1.203 178 A CA 1.703 53.799 52.037 0.099 0.000 0.614 178 A CB -1.372 17.669 19.000 0.068 0.000 0.844 178 A HN 0.142 nan 8.150 nan 0.000 0.445 179 V N 0.095 120.011 119.914 0.004 0.000 2.944 179 V HA -0.198 3.925 4.120 0.006 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 0.703 nan 8.190 nan 0.000 0.510 180 E N -1.268 118.928 120.200 -0.006 0.000 2.460 180 E HA 0.144 4.498 4.350 0.006 0.000 0.200 180 E C 1.731 178.365 176.600 0.056 0.000 1.011 180 E CA 0.403 56.801 56.400 -0.003 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 -1.227 120.051 121.223 0.092 0.000 2.269 181 L HA 0.116 4.460 4.340 0.006 0.000 0.200 181 L C 2.175 179.113 176.870 0.113 0.000 1.069 181 L CA 0.693 55.594 54.840 0.101 0.000 0.804 181 L CB -0.342 41.777 42.059 0.100 0.000 0.987 181 L HN 0.236 nan 8.230 nan 0.000 0.468 182 H N -0.107 118.960 119.070 -0.004 0.000 2.421 182 H HA -0.127 4.432 4.556 0.006 0.000 0.298 182 H C 2.050 177.366 175.328 -0.020 0.000 1.087 182 H CA 1.227 57.258 56.048 -0.029 0.000 1.330 182 H CB 0.260 29.989 29.762 -0.056 0.000 1.388 182 H HN 0.304 nan 8.280 nan 0.000 0.526 183 G N -0.886 108.006 108.800 0.153 0.000 2.395 183 G HA2 -0.259 3.705 3.960 0.006 0.000 0.214 183 G HA3 -0.259 3.705 3.960 0.006 0.000 0.214 183 G C 1.840 176.796 174.900 0.093 0.000 1.177 183 G CA 0.577 45.724 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 0.090 0.000 2.365 184 S HA -0.177 4.297 4.470 0.006 0.000 0.221 184 S C 2.554 177.234 174.600 0.133 0.000 1.037 184 S CA 2.241 60.501 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 0.153 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 4.045 4.120 0.006 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 -1.979 29.912 31.823 0.113 0.000 0.641 185 V HN 0.649 nan 8.190 nan 0.000 0.445 186 G N 0.156 109.014 108.800 0.097 0.000 2.547 186 G HA2 -0.295 3.668 3.960 0.006 0.000 0.221 186 G HA3 -0.295 3.668 3.960 0.006 0.000 0.221 186 G C 1.605 176.563 174.900 0.097 0.000 1.140 186 G CA 1.588 46.747 45.100 0.099 0.000 0.760 186 G HN 0.485 nan 8.290 nan 0.000 0.583 187 L N -1.117 120.176 121.223 0.118 0.000 2.072 187 L HA -0.006 4.338 4.340 0.006 0.000 0.205 187 L C 2.598 179.540 176.870 0.121 0.000 1.079 187 L CA 1.163 56.078 54.840 0.124 0.000 0.752 187 L CB -0.511 41.622 42.059 0.125 0.000 0.906 187 L HN 0.334 nan 8.230 nan 0.000 0.436 188 Y N 1.140 121.456 120.300 0.027 0.000 2.145 188 Y HA -0.265 4.289 4.550 0.008 0.000 0.286 188 Y C 2.702 178.595 175.900 -0.012 0.000 1.145 188 Y CA 1.554 59.652 58.100 -0.004 0.000 1.148 188 Y CB -0.485 37.978 38.460 0.006 0.000 0.981 188 Y HN -0.013 nan 8.280 nan 0.000 0.507 189 R N -0.399 119.844 120.500 -0.429 0.000 2.189 189 R HA -0.099 4.244 4.340 0.006 0.000 0.223 189 R C 1.960 178.096 176.300 -0.273 0.000 1.092 189 R CA 1.081 56.882 56.100 -0.498 0.000 0.989 189 R CB -0.324 29.843 30.300 -0.223 0.000 0.876 189 R HN 0.450 nan 8.270 nan 0.000 0.457 190 L N 0.017 121.172 121.223 -0.114 0.000 2.179 190 L HA 0.122 4.466 4.340 0.006 0.000 0.208 190 L C 2.040 178.814 176.870 -0.159 0.000 1.096 190 L CA 1.661 56.492 54.840 -0.014 0.000 0.779 190 L CB -0.304 41.832 42.059 0.129 0.000 0.922 190 L HN 0.163 nan 8.230 nan 0.000 0.443 191 A N -1.130 121.593 122.820 -0.162 0.000 2.014 191 A HA -0.054 4.270 4.320 0.006 0.000 0.218 191 A C 2.024 179.449 177.584 -0.264 0.000 1.163 191 A CA 1.587 53.485 52.037 -0.232 0.000 0.652 191 A CB -0.709 18.180 19.000 -0.184 0.000 0.808 191 A HN 0.354 nan 8.150 nan 0.000 0.449 192 V N -2.360 117.394 119.914 -0.266 0.000 3.174 192 V HA 0.059 4.183 4.120 0.006 0.000 0.254 192 V C 2.071 177.983 176.094 -0.303 0.000 1.120 192 V CA 1.591 63.752 62.300 -0.231 0.000 1.114 192 V CB -0.620 31.056 31.823 -0.245 0.000 0.756 192 V HN 0.475 nan 8.190 nan 0.000 0.467 193 K N -0.025 120.136 120.400 -0.398 0.000 2.025 193 K HA -0.126 4.198 4.320 0.006 0.000 0.207 193 K C 1.686 177.806 176.600 -0.799 0.000 1.049 193 K CA 2.291 58.228 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 0.613 nan 8.250 nan 0.000 0.438 194 W N 0.184 121.186 121.300 -0.497 0.000 3.114 194 W HA 0.334 4.997 4.660 0.006 0.000 0.279 194 W C 0.551 176.751 176.519 -0.532 0.000 1.277 194 W CA 0.152 57.161 57.345 -0.560 0.000 1.630 194 W CB 0.067 28.981 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 3.680 3.960 0.006 0.000 0.279 195 G HA3 -0.284 3.680 3.960 0.006 0.000 0.279 195 G C 0.427 175.386 174.900 0.099 0.000 0.918 195 G CA 0.223 45.265 45.100 -0.097 0.000 1.314 195 G HN 0.357 nan 8.290 nan 0.000 0.463 196 W N -0.440 121.080 121.300 0.366 0.000 2.678 196 W HA 0.187 4.852 4.660 0.007 0.000 0.256 196 W C 1.816 178.637 176.519 0.502 0.000 1.280 196 W CA 0.324 57.922 57.345 0.422 0.000 1.345 196 W CB -0.449 29.305 29.460 0.491 0.000 1.118 196 W HN 0.633 nan 8.180 nan 0.000 0.629 197 F N 0.281 120.400 119.950 0.280 0.000 2.717 197 F HA -0.033 4.498 4.527 0.007 0.000 0.295 197 F C 1.728 177.609 175.800 0.134 0.000 1.117 197 F CA -0.358 57.760 58.000 0.197 0.000 1.361 197 F CB -0.142 38.973 39.000 0.190 0.000 1.112 197 F HN -0.306 nan 8.300 nan 0.000 0.594 198 D N 1.305 121.884 120.400 0.297 0.000 2.723 198 D HA -0.229 4.415 4.640 0.006 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 -0.248 108.626 108.800 0.122 0.000 2.498 199 G HA2 -0.324 3.639 3.960 0.006 0.000 0.245 199 G HA3 -0.324 3.639 3.960 0.006 0.000 0.245 199 G C 0.349 175.289 174.900 0.068 0.000 1.204 199 G CA 0.387 45.539 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 4.608 4.350 0.006 0.000 0.198 200 E C 0.418 177.045 176.600 0.045 0.000 1.027 200 E CA 0.922 57.349 56.400 0.046 0.000 0.900 200 E CB 0.531 30.253 29.700 0.037 0.000 0.993 200 E HN 0.739 nan 8.360 nan 0.000 0.482 201 T N -1.463 113.124 114.554 0.054 0.000 3.318 201 T HA 0.215 4.568 4.350 0.006 0.000 0.304 201 T C -2.715 172.026 174.700 0.067 0.000 1.051 201 T CA -1.394 60.737 62.100 0.052 0.000 1.546 201 T CB 1.237 70.133 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 0.836 178.180 177.300 0.074 0.000 1.197 202 P CA 0.371 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 -0.501 119.935 120.400 0.061 0.000 2.249 203 D HA -0.014 4.630 4.640 0.006 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 0.126 nan 8.370 nan 0.000 0.505 204 K N -0.648 119.788 120.400 0.061 0.000 2.262 204 K HA 0.056 4.380 4.320 0.006 0.000 0.200 204 K C 1.894 178.540 176.600 0.076 0.000 1.049 204 K CA 0.544 56.867 56.287 0.059 0.000 0.979 204 K CB 0.276 32.808 32.500 0.054 0.000 0.773 204 K HN -0.036 nan 8.250 nan 0.000 0.474 205 T N 1.427 116.041 114.554 0.099 0.000 2.737 205 T HA -0.139 4.215 4.350 0.006 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 4.363 4.340 0.006 0.000 0.224 206 R C 2.267 178.610 176.300 0.073 0.000 1.101 206 R CA 1.124 57.308 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 0.944 123.795 122.820 0.051 0.000 1.898 207 A HA -0.077 4.246 4.320 0.006 0.000 0.214 207 A C 1.580 179.158 177.584 -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 4.759 4.740 0.006 0.000 0.181 208 N C 1.664 177.164 175.510 -0.018 0.000 1.019 208 N CA 0.895 53.954 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 -0.154 4.189 4.340 0.006 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 0.669 120.858 120.400 -0.350 0.000 2.116 210 K HA -0.141 4.182 4.320 0.006 0.000 0.203 210 K C 2.181 178.610 176.600 -0.286 0.000 1.052 210 K CA 0.901 56.849 56.287 -0.566 0.000 0.952 210 K CB 0.207 32.443 32.500 -0.441 0.000 0.729 210 K HN 0.331 nan 8.250 nan 0.000 0.446 211 K N 0.091 120.402 120.400 -0.148 0.000 2.137 211 K HA -0.060 4.264 4.320 0.006 0.000 0.202 211 K C 2.089 178.660 176.600 -0.048 0.000 1.052 211 K CA 0.765 57.006 56.287 -0.076 0.000 0.961 211 K CB -0.358 32.120 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 -0.152 4.191 4.340 0.006 0.000 0.210 212 L C 2.675 179.544 176.870 -0.002 0.000 1.081 212 L CA 1.672 56.509 54.840 -0.005 0.000 0.752 212 L CB -0.331 41.738 42.059 0.017 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.433 213 K N -0.892 119.484 120.400 -0.041 0.000 2.034 213 K HA -0.249 4.075 4.320 0.006 0.000 0.214 213 K C 1.780 178.389 176.600 0.016 0.000 1.051 213 K CA 2.478 58.757 56.287 -0.015 0.000 0.931 213 K CB -0.513 31.933 32.500 -0.089 0.000 0.715 213 K HN 0.485 nan 8.250 nan 0.000 0.446 214 T N 2.684 117.235 114.554 -0.006 0.000 2.529 214 T HA -0.211 4.142 4.350 0.006 0.000 0.261 214 T C 2.051 176.785 174.700 0.057 0.000 1.110 214 T CA 1.969 64.083 62.100 0.023 0.000 1.192 214 T CB -0.669 68.203 68.868 0.007 0.000 0.864 214 T HN 0.209 nan 8.240 nan 0.000 0.407 215 L N 0.693 121.947 121.223 0.052 0.000 2.010 215 L HA -0.216 4.128 4.340 0.006 0.000 0.219 215 L C 2.893 179.836 176.870 0.122 0.000 1.077 215 L CA 1.740 56.627 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 -1.039 118.618 119.600 0.095 0.000 2.202 216 M HA -0.212 4.272 4.480 0.006 0.000 0.262 216 M C 2.108 178.515 176.300 0.178 0.000 1.063 216 M CA 1.968 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 -0.658 115.118 115.700 0.128 0.000 2.540 217 S HA 0.341 4.815 4.470 0.006 0.000 0.218 217 S C 1.515 176.178 174.600 0.106 0.000 0.977 217 S CA 0.501 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 0.105 123.005 122.820 0.133 0.000 1.984 218 A HA 0.213 4.537 4.320 0.006 0.000 0.214 218 A C 1.603 179.274 177.584 0.145 0.000 1.173 218 A CA 0.374 52.484 52.037 0.123 0.000 0.673 218 A CB -0.629 18.440 19.000 0.116 0.000 0.830 218 A HN 0.621 nan 8.150 nan 0.000 0.453 219 F N 0.705 120.681 119.950 0.043 0.000 2.206 219 F HA 0.025 4.555 4.527 0.006 0.000 0.298 219 F C 1.539 177.363 175.800 0.039 0.000 1.090 219 F CA 1.346 59.377 58.000 0.052 0.000 1.323 219 F CB -0.108 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 -0.088 4.256 4.340 0.006 0.000 0.223 220 L C 1.955 178.717 176.870 -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 0.212 nan 8.230 nan 0.000 0.452 221 I N -1.033 119.470 120.570 -0.111 0.000 2.852 221 I HA -0.079 4.094 4.170 0.006 0.000 0.264 221 I C 2.186 178.234 176.117 -0.115 0.000 1.179 221 I CA 0.886 62.112 61.300 -0.123 0.000 1.480 221 I CB 0.025 38.033 38.000 0.012 0.000 1.111 221 I HN 0.022 nan 8.210 nan 0.000 0.441 222 V N 0.816 120.669 119.914 -0.101 0.000 2.283 222 V HA -0.147 3.977 4.120 0.006 0.000 0.239 222 V C 2.450 178.461 176.094 -0.138 0.000 1.035 222 V CA 1.028 63.281 62.300 -0.078 0.000 1.018 222 V CB -0.640 31.155 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 4.171 4.340 0.006 0.000 0.213 223 L C 2.206 178.975 176.870 -0.169 0.000 1.079 223 L CA 2.208 56.879 54.840 -0.281 0.000 0.758 223 L CB -0.787 40.942 42.059 -0.551 0.000 0.891 223 L HN 0.440 nan 8.230 nan 0.000 0.433 224 G N -0.126 108.560 108.800 -0.189 0.000 2.408 224 G HA2 -0.195 3.769 3.960 0.006 0.000 0.217 224 G HA3 -0.195 3.769 3.960 0.006 0.000 0.217 224 G C 1.525 176.374 174.900 -0.084 0.000 1.150 224 G CA 0.738 45.745 45.100 -0.155 0.000 0.776 224 G HN 0.407 nan 8.290 nan 0.000 0.542 225 L N -0.143 121.038 121.223 -0.070 0.000 2.240 225 L HA 0.166 4.510 4.340 0.006 0.000 0.211 225 L C 2.763 179.708 176.870 0.125 0.000 1.106 225 L CA 0.102 54.977 54.840 0.058 0.000 0.793 225 L CB -0.186 41.904 42.059 0.051 0.000 0.927 225 L HN 0.181 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 4.176 4.340 0.006 0.000 0.207 226 L C 2.526 179.412 176.870 0.027 0.000 1.072 226 L CA 1.507 56.355 54.840 0.014 0.000 0.744 226 L CB -0.902 41.143 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 4.147 4.350 0.006 0.000 0.271 227 T C 1.441 176.283 174.700 0.237 0.000 1.084 227 T CA 1.247 63.403 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 2.165 122.132 119.950 0.029 0.000 2.074 228 F HA 0.214 4.745 4.527 0.007 0.000 0.290 228 F C 2.473 178.309 175.800 0.060 0.000 1.118 228 F CA 1.092 59.117 58.000 0.041 0.000 1.199 228 F CB -1.083 37.911 39.000 -0.009 0.000 1.012 228 F HN 0.138 nan 8.300 nan 0.000 0.472 229 G N -0.123 108.558 108.800 -0.199 0.000 2.516 229 G HA2 -0.214 3.750 3.960 0.006 0.000 0.221 229 G HA3 -0.214 3.750 3.960 0.006 0.000 0.221 229 G C 1.707 176.446 174.900 -0.268 0.000 1.107 229 G CA 0.930 45.821 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 0.068 4.392 4.320 0.006 0.000 0.215 230 A C 2.147 179.573 177.584 -0.263 0.000 1.191 230 A CA 1.392 53.291 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 -0.506 119.674 120.300 -0.199 0.000 2.439 231 Y HA -0.016 4.538 4.550 0.007 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 0.211 119.994 119.914 -0.219 0.000 2.283 232 V HA -0.268 3.856 4.120 0.006 0.000 0.243 232 V C 2.437 178.353 176.094 -0.297 0.000 1.039 232 V CA 2.124 64.203 62.300 -0.368 0.000 1.016 232 V CB -0.450 30.984 31.823 -0.647 0.000 0.650 232 V HN 0.240 nan 8.190 nan 0.000 0.449 233 K N 0.828 121.071 120.400 -0.261 0.000 2.002 233 K HA -0.170 4.154 4.320 0.006 0.000 0.209 233 K C 2.135 178.632 176.600 -0.171 0.000 1.048 233 K CA 1.716 57.878 56.287 -0.208 0.000 0.930 233 K CB -0.439 31.955 32.500 -0.177 0.000 0.714 233 K HN 0.198 nan 8.250 nan 0.000 0.438 234 K N -0.640 119.667 120.400 -0.154 0.000 2.286 234 K HA -0.102 4.222 4.320 0.006 0.000 0.203 234 K C 1.885 178.418 176.600 -0.111 0.000 1.045 234 K CA 1.395 57.611 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 0.341 109.061 108.800 -0.133 0.000 2.539 235 G HA2 -0.081 3.883 3.960 0.006 0.000 0.215 235 G HA3 -0.081 3.883 3.960 0.006 0.000 0.215 235 G C 1.450 176.224 174.900 -0.211 0.000 1.141 235 G CA -0.112 44.895 45.100 -0.156 0.000 0.806 235 G HN 0.081 nan 8.290 nan 0.000 0.533 236 L N 0.210 121.306 121.223 -0.211 0.000 2.044 236 L HA 0.076 4.420 4.340 0.006 0.000 0.205 236 L C 1.344 178.114 176.870 -0.168 0.000 1.075 236 L CA 0.744 55.463 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 4.397 4.350 0.006 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 29.593 29.700 -0.091 0.000 1.229 237 E HN 0.407 nan 8.360 nan 0.000 0.494 238 Q N 0.568 120.239 119.800 -0.215 0.000 3.449 238 Q HA 0.096 4.440 4.340 0.006 0.000 0.272 238 Q C -0.133 175.704 176.000 -0.272 0.000 0.787 238 Q CA -0.016 55.531 55.803 -0.426 0.000 0.904 238 Q CB 1.049 29.256 28.738 -0.885 0.000 1.536 238 Q HN 0.190 nan 8.270 nan 0.000 0.387 239 T N -1.958 112.572 114.554 -0.040 0.000 3.086 239 T HA -0.009 4.345 4.350 0.006 0.000 0.250 239 T C 0.497 175.273 174.700 0.128 0.000 1.074 239 T CA -0.140 61.978 62.100 0.031 0.000 0.988 239 T CB 0.269 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 3.722 124.265 120.400 0.239 0.000 2.346 240 D HA 0.041 4.684 4.640 0.006 0.000 0.267 240 D C -1.187 175.248 176.300 0.225 0.000 1.320 240 D CA -1.612 52.510 54.000 0.203 0.000 0.951 240 D CB 1.338 42.236 40.800 0.164 0.000 1.079 240 D HN 0.141 nan 8.370 nan 0.000 0.509 241 P HA -0.084 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 32.164 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 4.957 4.740 0.006 0.000 0.221 242 N C 0.320 175.815 175.510 -0.024 0.000 1.129 242 N CA 0.180 53.243 53.050 0.023 0.000 0.836 242 N CB 0.542 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 0.142 4.315 4.170 0.006 0.000 0.292 243 I C -0.768 175.213 176.117 -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 40.415 38.000 -0.577 0.000 1.244 243 I HN -0.259 nan 8.210 nan 0.000 0.420 244 D N 4.628 124.941 120.400 -0.144 0.000 2.380 244 D HA 0.191 4.835 4.640 0.006 0.000 0.230 244 D C 0.149 176.350 176.300 -0.166 0.000 1.154 244 D CA 0.078 53.997 54.000 -0.135 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 4.553 4.550 0.006 0.000 0.294 245 Y C 2.480 178.154 175.900 -0.378 0.000 1.119 245 Y CA 0.504 58.414 58.100 -0.317 0.000 1.179 245 Y CB 0.037 38.303 38.460 -0.324 0.000 1.025 245 Y HN 0.326 nan 8.280 nan 0.000 0.541 246 K N 0.200 120.055 120.400 -0.908 0.000 2.074 246 K HA -0.188 4.136 4.320 0.006 0.000 0.209 246 K C -0.179 176.378 176.600 -0.071 0.000 1.048 246 K CA 1.583 57.519 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 0.405 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 4.701 4.550 0.006 0.000 0.378 247 Y C -0.423 175.604 175.900 0.211 0.000 1.012 247 Y CA -1.275 56.876 58.100 0.085 0.000 1.396 247 Y CB 0.288 38.771 38.460 0.037 0.000 1.415 247 Y HN -0.048 nan 8.280 nan 0.000 0.569 248 F N 2.775 122.938 119.950 0.355 0.000 2.705 248 F HA 0.095 4.625 4.527 0.006 0.000 0.355 248 F C 0.836 176.919 175.800 0.472 0.000 1.172 248 F CA -1.381 56.833 58.000 0.358 0.000 1.332 248 F CB -0.984 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 0.194 0.000 2.563 249 D HA -0.208 4.436 4.640 0.006 0.000 0.229 249 D C 0.233 176.543 176.300 0.017 0.000 1.159 249 D CA 1.129 55.220 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 1.873 122.085 120.300 -0.147 0.000 2.736 250 Y HA 0.267 4.821 4.550 0.007 0.000 0.272 250 Y C 1.953 177.796 175.900 -0.094 0.000 1.118 250 Y CA 0.084 58.077 58.100 -0.178 0.000 1.248 250 Y CB 0.204 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 -0.880 119.598 120.400 0.129 0.000 2.886 251 K HA 0.164 4.487 4.320 0.006 0.000 0.257 251 K C 0.579 177.206 176.600 0.045 0.000 2.209 251 K CA -0.153 56.172 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 4.519 4.340 0.006 0.000 0.249 252 R C -1.294 175.022 176.300 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 -2.002 112.581 114.554 0.048 0.000 0.751 253 T HA -0.148 4.206 4.350 0.006 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 4.560 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