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 1qle_1_C DATA FIRST_RESID 1 DATA SEQUENCE AHVKNHDYQI LPPSIWPFFG AIGAFVMLTG AVAWMKGITF FGLPVEGPWM DATA SEQUENCE FLIGLVGVLY VMFGWWADVV NEGETGEHTP VVRIGLQYGF ILFIMSEVMF DATA SEQUENCE FVAWFWAFIK NALYPMGPDS PIKDGVWPPE GIVTFDPWHL PLINTLILLL DATA SEQUENCE SGVAVTWAHH AFVLEGDRKT TINGLIVAVI LGVCFTGLQA YEYSHAAFGL DATA SEQUENCE ADTVYAGAFY MATGFHGAHV IIGTIFLFVC LIRLLKGQMT QKQHVGFEAA DATA SEQUENCE AWYWHFVDVV WLFLFVVIYI WGR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.675 177.584 0.151 0.000 1.274 1 A CA 0.000 52.094 52.037 0.095 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 H N -0.884 118.166 119.070 -0.033 0.000 2.827 2 H HA -0.061 4.495 4.556 0.001 0.000 0.330 2 H C 0.790 176.055 175.328 -0.104 0.000 1.236 2 H CA 1.618 57.630 56.048 -0.061 0.000 1.165 2 H CB -1.822 27.914 29.762 -0.043 0.000 1.532 2 H HN 2.150 nan 8.280 nan 0.000 0.434 3 V N -2.377 117.460 119.914 -0.128 0.000 3.391 3 V HA -0.338 3.783 4.120 0.001 0.000 0.195 3 V C 0.845 176.897 176.094 -0.070 0.000 0.449 3 V CA 2.020 64.159 62.300 -0.268 0.000 1.087 3 V CB -2.125 29.516 31.823 -0.303 0.000 1.224 3 V HN 0.882 nan 8.190 nan 0.000 1.192 4 K N 1.923 122.326 120.400 0.005 0.000 2.165 4 K HA 0.275 4.596 4.320 0.001 0.000 0.270 4 K C 0.623 177.256 176.600 0.056 0.000 1.091 4 K CA 0.540 56.846 56.287 0.031 0.000 1.019 4 K CB -0.312 32.210 32.500 0.037 0.000 1.101 4 K HN 0.747 nan 8.250 nan 0.000 0.397 5 N N 2.942 121.676 118.700 0.057 0.000 2.681 5 N HA -0.198 4.542 4.740 0.001 0.000 0.265 5 N C -1.960 173.642 175.510 0.155 0.000 1.157 5 N CA 1.107 54.203 53.050 0.077 0.000 0.674 5 N CB -1.097 37.427 38.487 0.060 0.000 0.887 5 N HN 1.000 nan 8.380 nan 0.000 0.557 6 H N -0.156 118.915 119.070 0.002 0.000 3.057 6 H HA 0.283 4.840 4.556 0.001 0.000 0.295 6 H C -0.812 174.469 175.328 -0.078 0.000 1.131 6 H CA -0.339 55.711 56.048 0.004 0.000 1.560 6 H CB 0.414 30.234 29.762 0.098 0.000 2.108 6 H HN 0.014 nan 8.280 nan 0.000 0.487 7 D N 2.348 123.013 120.400 0.442 0.000 2.597 7 D HA 0.063 4.704 4.640 0.001 0.000 0.261 7 D C 0.040 176.489 176.300 0.249 0.000 1.023 7 D CA 0.439 54.514 54.000 0.125 0.000 0.927 7 D CB 0.202 40.892 40.800 -0.183 0.000 1.168 7 D HN 0.366 nan 8.370 nan 0.000 0.491 8 Y N 2.484 122.946 120.300 0.269 0.000 3.036 8 Y HA -0.124 4.426 4.550 0.001 0.000 0.354 8 Y C 1.246 177.392 175.900 0.409 0.000 1.267 8 Y CA 0.308 58.510 58.100 0.171 0.000 1.606 8 Y CB -0.413 37.927 38.460 -0.200 0.000 1.164 8 Y HN -0.028 nan 8.280 nan 0.000 0.587 9 Q N 3.777 123.786 119.800 0.348 0.000 2.330 9 Q HA 0.115 4.455 4.340 0.001 0.000 0.279 9 Q C -0.878 175.249 176.000 0.213 0.000 1.024 9 Q CA -0.206 55.741 55.803 0.240 0.000 0.900 9 Q CB 0.377 29.240 28.738 0.209 0.000 1.221 9 Q HN 0.593 nan 8.270 nan 0.000 0.396 10 I N 6.277 126.931 120.570 0.140 0.000 2.503 10 I HA 0.122 4.293 4.170 0.001 0.000 0.277 10 I C -0.137 176.009 176.117 0.049 0.000 1.078 10 I CA -0.728 60.628 61.300 0.094 0.000 1.184 10 I CB 0.086 38.114 38.000 0.046 0.000 1.353 10 I HN 0.667 nan 8.210 nan 0.000 0.490 11 L N 9.036 130.293 121.223 0.057 0.000 2.499 11 L HA 0.245 4.586 4.340 0.001 0.000 0.281 11 L C -1.700 175.165 176.870 -0.007 0.000 1.234 11 L CA -0.052 54.807 54.840 0.031 0.000 0.839 11 L CB -0.079 42.004 42.059 0.039 0.000 1.104 11 L HN 0.411 nan 8.230 nan 0.000 0.500 12 P HA 0.450 nan 4.420 nan 0.000 0.285 12 P C -2.713 174.539 177.300 -0.080 0.000 1.285 12 P CA -1.708 61.363 63.100 -0.048 0.000 0.854 12 P CB -0.089 31.585 31.700 -0.042 0.000 1.180 13 P HA 0.102 nan 4.420 nan 0.000 0.260 13 P C -0.191 176.995 177.300 -0.189 0.000 1.172 13 P CA 0.669 63.690 63.100 -0.132 0.000 0.760 13 P CB 0.112 31.739 31.700 -0.122 0.000 0.773 14 S N 2.377 117.933 115.700 -0.240 0.000 2.566 14 S HA 0.473 4.943 4.470 0.001 0.000 0.298 14 S C 0.545 174.874 174.600 -0.451 0.000 1.083 14 S CA -0.708 57.277 58.200 -0.359 0.000 0.978 14 S CB 0.734 63.722 63.200 -0.353 0.000 1.073 14 S HN 0.311 nan 8.310 nan 0.000 0.491 15 I N 2.479 122.612 120.570 -0.728 0.000 3.968 15 I HA 0.199 4.370 4.170 0.001 0.000 0.328 15 I C 0.639 176.309 176.117 -0.745 0.000 1.290 15 I CA -0.074 60.724 61.300 -0.837 0.000 1.163 15 I CB -0.399 36.928 38.000 -1.121 0.000 1.024 15 I HN 0.768 nan 8.210 nan 0.000 0.413 16 W N 2.180 123.281 121.300 -0.331 0.000 2.379 16 W HA -0.101 4.560 4.660 0.001 0.000 0.307 16 W C -0.408 176.094 176.519 -0.028 0.000 1.200 16 W CA 0.620 57.829 57.345 -0.226 0.000 1.297 16 W CB -1.941 27.222 29.460 -0.494 0.000 1.140 16 W HN 0.107 nan 8.180 nan 0.000 0.507 17 P HA -0.255 nan 4.420 nan 0.000 0.211 17 P C 1.446 178.952 177.300 0.343 0.000 1.179 17 P CA 1.625 64.919 63.100 0.323 0.000 0.910 17 P CB -0.507 31.308 31.700 0.192 0.000 0.785 18 F N -0.806 119.181 119.950 0.062 0.000 2.043 18 F HA -0.295 4.232 4.527 0.001 0.000 0.297 18 F C 2.183 178.139 175.800 0.259 0.000 1.118 18 F CA 1.435 59.483 58.000 0.080 0.000 1.202 18 F CB -0.611 38.350 39.000 -0.064 0.000 0.965 18 F HN -0.173 nan 8.300 nan 0.000 0.482 19 F N 0.028 119.995 119.950 0.029 0.000 2.171 19 F HA -0.200 4.327 4.527 0.001 0.000 0.300 19 F C 2.572 178.426 175.800 0.090 0.000 1.090 19 F CA 0.456 58.444 58.000 -0.021 0.000 1.293 19 F CB -0.953 38.123 39.000 0.127 0.000 1.013 19 F HN 0.122 nan 8.300 nan 0.000 0.486 20 G N -0.349 108.687 108.800 0.395 0.000 2.422 20 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 20 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 20 G C 1.746 176.775 174.900 0.215 0.000 1.140 20 G CA 0.737 46.012 45.100 0.292 0.000 0.775 20 G HN 0.415 nan 8.290 nan 0.000 0.545 21 A N 1.046 123.995 122.820 0.214 0.000 1.855 21 A HA 0.087 4.408 4.320 0.001 0.000 0.215 21 A C 2.305 179.981 177.584 0.154 0.000 1.191 21 A CA 1.183 53.333 52.037 0.187 0.000 0.613 21 A CB -0.358 18.774 19.000 0.219 0.000 0.829 21 A HN 0.344 nan 8.150 nan 0.000 0.442 22 I N 0.052 120.662 120.570 0.067 0.000 2.756 22 I HA -0.122 4.048 4.170 0.001 0.000 0.262 22 I C 2.190 178.374 176.117 0.112 0.000 1.225 22 I CA 0.814 62.138 61.300 0.041 0.000 1.472 22 I CB -0.266 37.657 38.000 -0.129 0.000 1.094 22 I HN 0.385 nan 8.210 nan 0.000 0.454 23 G N 0.057 108.929 108.800 0.120 0.000 2.985 23 G HA2 0.242 4.203 3.960 0.001 0.000 0.209 23 G HA3 0.242 4.203 3.960 0.001 0.000 0.209 23 G C 1.345 176.332 174.900 0.146 0.000 1.165 23 G CA 0.675 45.848 45.100 0.122 0.000 0.776 23 G HN 0.456 nan 8.290 nan 0.000 0.541 24 A N -0.102 122.825 122.820 0.179 0.000 2.026 24 A HA 0.387 4.708 4.320 0.001 0.000 0.198 24 A C 1.638 179.340 177.584 0.196 0.000 1.390 24 A CA 0.091 52.236 52.037 0.179 0.000 0.915 24 A CB -0.213 18.890 19.000 0.172 0.000 0.974 24 A HN 0.248 nan 8.150 nan 0.000 0.477 25 F N 1.184 121.189 119.950 0.090 0.000 2.365 25 F HA -0.115 4.413 4.527 0.001 0.000 0.300 25 F C 1.961 177.818 175.800 0.094 0.000 1.090 25 F CA 1.879 59.930 58.000 0.085 0.000 1.408 25 F CB 0.349 39.392 39.000 0.072 0.000 1.060 25 F HN 0.127 nan 8.300 nan 0.000 0.534 26 V N -1.283 118.744 119.914 0.188 0.000 2.672 26 V HA -0.073 4.047 4.120 0.001 0.000 0.242 26 V C 2.165 178.321 176.094 0.103 0.000 1.059 26 V CA 1.223 63.597 62.300 0.123 0.000 1.081 26 V CB -0.350 31.578 31.823 0.176 0.000 0.752 26 V HN 0.441 nan 8.190 nan 0.000 0.472 27 M N 0.046 119.734 119.600 0.146 0.000 2.080 27 M HA -0.131 4.349 4.480 0.001 0.000 0.260 27 M C 2.076 178.527 176.300 0.252 0.000 1.068 27 M CA 2.353 57.798 55.300 0.242 0.000 1.109 27 M CB -0.216 32.532 32.600 0.246 0.000 1.342 27 M HN 0.452 nan 8.290 nan 0.000 0.405 28 L N -0.424 120.871 121.223 0.120 0.000 1.973 28 L HA -0.179 4.162 4.340 0.001 0.000 0.208 28 L C 2.680 179.545 176.870 -0.009 0.000 1.073 28 L CA 1.936 56.801 54.840 0.042 0.000 0.746 28 L CB -1.427 40.638 42.059 0.010 0.000 0.891 28 L HN 0.443 nan 8.230 nan 0.000 0.433 29 T N -2.437 112.054 114.554 -0.105 0.000 2.848 29 T HA -0.171 4.179 4.350 0.001 0.000 0.269 29 T C 1.768 176.479 174.700 0.020 0.000 1.081 29 T CA 1.263 63.295 62.100 -0.113 0.000 1.125 29 T CB -0.913 67.803 68.868 -0.254 0.000 0.848 29 T HN 0.461 nan 8.240 nan 0.000 0.503 30 G N 1.097 109.947 108.800 0.082 0.000 2.395 30 G HA2 0.200 4.161 3.960 0.001 0.000 0.214 30 G HA3 0.200 4.161 3.960 0.001 0.000 0.214 30 G C 1.965 176.981 174.900 0.194 0.000 1.177 30 G CA 0.632 45.835 45.100 0.171 0.000 0.794 30 G HN 0.720 nan 8.290 nan 0.000 0.532 31 A N 0.327 123.219 122.820 0.121 0.000 1.948 31 A HA -0.001 4.320 4.320 0.001 0.000 0.220 31 A C 2.602 180.205 177.584 0.032 0.000 1.177 31 A CA 2.024 54.043 52.037 -0.029 0.000 0.636 31 A CB -0.674 18.176 19.000 -0.251 0.000 0.815 31 A HN 0.280 nan 8.150 nan 0.000 0.449 32 V N -0.220 119.710 119.914 0.028 0.000 2.261 32 V HA -0.267 3.854 4.120 0.001 0.000 0.246 32 V C 3.032 179.171 176.094 0.076 0.000 1.047 32 V CA 2.050 64.365 62.300 0.025 0.000 1.015 32 V CB -1.381 30.449 31.823 0.012 0.000 0.642 32 V HN 0.614 nan 8.190 nan 0.000 0.446 33 A N -1.061 121.830 122.820 0.119 0.000 2.019 33 A HA -0.235 4.085 4.320 0.001 0.000 0.219 33 A C 1.865 179.586 177.584 0.229 0.000 1.164 33 A CA 1.756 53.888 52.037 0.159 0.000 0.644 33 A CB -0.631 18.468 19.000 0.165 0.000 0.805 33 A HN 0.726 nan 8.150 nan 0.000 0.449 34 W N 1.253 122.554 121.300 0.002 0.000 2.394 34 W HA -0.167 4.493 4.660 0.001 0.000 0.320 34 W C 2.556 179.056 176.519 -0.033 0.000 1.148 34 W CA 1.764 59.096 57.345 -0.022 0.000 1.272 34 W CB -1.166 28.258 29.460 -0.060 0.000 1.210 34 W HN 0.456 nan 8.180 nan 0.000 0.455 35 M N 0.828 120.337 119.600 -0.152 0.000 2.103 35 M HA -0.254 4.226 4.480 0.001 0.000 0.255 35 M C 1.612 177.848 176.300 -0.106 0.000 1.074 35 M CA 2.006 57.128 55.300 -0.297 0.000 1.090 35 M CB -1.003 31.417 32.600 -0.300 0.000 1.325 35 M HN -0.117 nan 8.290 nan 0.000 0.403 36 K N 1.017 121.402 120.400 -0.026 0.000 2.315 36 K HA 0.473 4.793 4.320 0.001 0.000 0.215 36 K C 0.766 177.398 176.600 0.052 0.000 1.047 36 K CA 1.236 57.528 56.287 0.007 0.000 1.020 36 K CB -0.629 31.879 32.500 0.013 0.000 1.211 36 K HN 0.545 nan 8.250 nan 0.000 0.462 37 G N 0.956 109.801 108.800 0.076 0.000 1.875 37 G HA2 0.178 4.138 3.960 0.001 0.000 0.218 37 G HA3 0.178 4.138 3.960 0.001 0.000 0.218 37 G C -1.066 173.900 174.900 0.110 0.000 1.648 37 G CA -0.782 44.379 45.100 0.102 0.000 0.941 37 G HN 0.115 nan 8.290 nan 0.000 0.689 38 I N 3.726 124.374 120.570 0.131 0.000 2.317 38 I HA 0.157 4.327 4.170 0.001 0.000 0.286 38 I C 1.761 177.980 176.117 0.170 0.000 1.119 38 I CA -0.282 61.112 61.300 0.156 0.000 1.228 38 I CB 0.935 39.032 38.000 0.161 0.000 1.476 38 I HN 0.632 nan 8.210 nan 0.000 0.514 39 T N 1.460 116.116 114.554 0.169 0.000 2.985 39 T HA 0.019 4.369 4.350 0.001 0.000 0.266 39 T C 0.700 175.489 174.700 0.148 0.000 1.076 39 T CA 0.414 62.593 62.100 0.133 0.000 1.135 39 T CB -0.051 68.881 68.868 0.107 0.000 0.890 39 T HN 0.183 nan 8.240 nan 0.000 0.480 40 F N 1.495 121.508 119.950 0.104 0.000 2.426 40 F HA 0.397 4.924 4.527 0.001 0.000 0.309 40 F C 0.425 176.366 175.800 0.235 0.000 1.246 40 F CA -1.038 57.045 58.000 0.137 0.000 1.229 40 F CB 0.177 39.251 39.000 0.122 0.000 1.255 40 F HN 0.167 nan 8.300 nan 0.000 0.558 41 F N 2.617 122.699 119.950 0.219 0.000 2.659 41 F HA -0.065 4.462 4.527 0.001 0.000 0.368 41 F C 0.421 176.239 175.800 0.030 0.000 1.083 41 F CA 0.895 58.991 58.000 0.160 0.000 1.195 41 F CB -1.088 38.031 39.000 0.199 0.000 1.616 41 F HN 0.968 nan 8.300 nan 0.000 0.801 42 G N 1.720 110.478 108.800 -0.069 0.000 4.163 42 G HA2 -0.274 3.687 3.960 0.001 0.000 0.300 42 G HA3 -0.274 3.687 3.960 0.001 0.000 0.300 42 G C 0.246 175.056 174.900 -0.150 0.000 1.488 42 G CA 0.861 45.860 45.100 -0.168 0.000 1.052 42 G HN 1.650 nan 8.290 nan 0.000 0.687 43 L N -0.300 120.844 121.223 -0.132 0.000 2.271 43 L HA 0.906 5.246 4.340 0.001 0.000 0.265 43 L C -2.239 174.613 176.870 -0.029 0.000 1.013 43 L CA -2.151 52.641 54.840 -0.079 0.000 0.820 43 L CB 1.651 43.664 42.059 -0.077 0.000 1.352 43 L HN 0.386 nan 8.230 nan 0.000 0.443 44 P HA 0.099 nan 4.420 nan 0.000 0.272 44 P C -0.419 176.917 177.300 0.060 0.000 1.240 44 P CA -0.206 62.922 63.100 0.045 0.000 0.791 44 P CB 1.556 33.285 31.700 0.048 0.000 0.978 45 V N 0.040 120.015 119.914 0.102 0.000 2.864 45 V HA 0.051 4.171 4.120 0.001 0.000 0.378 45 V C 1.207 177.404 176.094 0.172 0.000 1.346 45 V CA -0.272 62.108 62.300 0.133 0.000 1.328 45 V CB -0.496 31.410 31.823 0.138 0.000 1.361 45 V HN 0.619 nan 8.190 nan 0.000 0.641 46 E N 0.735 121.032 120.200 0.162 0.000 2.506 46 E HA 0.345 4.696 4.350 0.001 0.000 0.210 46 E C 0.673 177.414 176.600 0.235 0.000 1.325 46 E CA 0.504 57.011 56.400 0.179 0.000 1.273 46 E CB 0.162 29.945 29.700 0.139 0.000 1.276 46 E HN 0.572 nan 8.360 nan 0.000 0.442 47 G N 1.086 110.046 108.800 0.266 0.000 2.687 47 G HA2 0.368 4.329 3.960 0.001 0.000 0.291 47 G HA3 0.368 4.329 3.960 0.001 0.000 0.291 47 G C -3.032 171.721 174.900 -0.245 0.000 1.420 47 G CA -1.580 43.642 45.100 0.203 0.000 0.796 47 G HN -0.089 nan 8.290 nan 0.000 0.485 48 P HA 0.258 nan 4.420 nan 0.000 0.218 48 P C -0.628 175.656 177.300 -1.693 0.000 1.793 48 P CA 0.022 61.962 63.100 -1.935 0.000 0.941 48 P CB -0.313 30.233 31.700 -1.923 0.000 1.919 49 W N -1.597 119.526 121.300 -0.295 0.000 4.545 49 W HA 0.248 4.908 4.660 0.001 0.000 0.198 49 W C 1.959 178.416 176.519 -0.104 0.000 1.012 49 W CA -0.080 57.151 57.345 -0.190 0.000 1.903 49 W CB -0.970 28.413 29.460 -0.127 0.000 0.746 49 W HN -0.120 nan 8.180 nan 0.000 0.948 50 M N 0.946 120.648 119.600 0.170 0.000 2.255 50 M HA -0.185 4.296 4.480 0.001 0.000 0.259 50 M C 1.741 178.136 176.300 0.158 0.000 1.071 50 M CA 1.737 57.129 55.300 0.153 0.000 1.074 50 M CB -1.041 31.658 32.600 0.165 0.000 1.384 50 M HN 0.284 nan 8.290 nan 0.000 0.415 51 F N -1.019 118.907 119.950 -0.039 0.000 2.505 51 F HA 0.037 4.564 4.527 0.001 0.000 0.289 51 F C 1.657 177.413 175.800 -0.073 0.000 1.101 51 F CA 0.416 58.395 58.000 -0.034 0.000 1.446 51 F CB 0.003 39.007 39.000 0.005 0.000 1.123 51 F HN -0.029 nan 8.300 nan 0.000 0.564 52 L N 0.418 121.340 121.223 -0.502 0.000 2.131 52 L HA -0.135 4.206 4.340 0.001 0.000 0.206 52 L C 2.279 178.997 176.870 -0.253 0.000 1.087 52 L CA 0.430 54.941 54.840 -0.548 0.000 0.767 52 L CB -0.508 41.287 42.059 -0.441 0.000 0.917 52 L HN 0.192 nan 8.230 nan 0.000 0.441 53 I N 0.207 120.716 120.570 -0.100 0.000 2.394 53 I HA -0.137 4.033 4.170 0.001 0.000 0.251 53 I C 2.377 178.467 176.117 -0.044 0.000 1.136 53 I CA 1.516 62.792 61.300 -0.039 0.000 1.425 53 I CB -1.605 36.407 38.000 0.019 0.000 1.079 53 I HN 0.220 nan 8.210 nan 0.000 0.425 54 G N -0.062 108.716 108.800 -0.037 0.000 2.939 54 G HA2 -0.010 3.951 3.960 0.001 0.000 0.210 54 G HA3 -0.010 3.951 3.960 0.001 0.000 0.210 54 G C 1.566 176.454 174.900 -0.021 0.000 1.160 54 G CA -0.066 45.039 45.100 0.008 0.000 0.770 54 G HN 0.247 nan 8.290 nan 0.000 0.543 55 L N 1.545 122.682 121.223 -0.143 0.000 2.127 55 L HA 0.094 4.435 4.340 0.001 0.000 0.203 55 L C 2.885 179.705 176.870 -0.082 0.000 1.080 55 L CA 1.598 56.335 54.840 -0.171 0.000 0.768 55 L CB -0.348 41.441 42.059 -0.450 0.000 0.924 55 L HN 0.109 nan 8.230 nan 0.000 0.444 56 V N -2.568 117.294 119.914 -0.087 0.000 2.515 56 V HA 0.011 4.131 4.120 0.001 0.000 0.250 56 V C 2.378 178.491 176.094 0.032 0.000 1.058 56 V CA 1.435 63.712 62.300 -0.038 0.000 1.064 56 V CB -2.155 29.628 31.823 -0.067 0.000 0.675 56 V HN 0.388 nan 8.190 nan 0.000 0.461 57 G N 0.203 109.018 108.800 0.025 0.000 2.433 57 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 57 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 57 G C 1.737 176.735 174.900 0.164 0.000 1.186 57 G CA 1.381 46.534 45.100 0.088 0.000 0.779 57 G HN 0.511 nan 8.290 nan 0.000 0.543 58 V N 0.493 120.471 119.914 0.106 0.000 2.490 58 V HA 0.004 4.124 4.120 0.001 0.000 0.250 58 V C 2.733 178.876 176.094 0.081 0.000 1.061 58 V CA 1.583 63.945 62.300 0.103 0.000 1.064 58 V CB -0.202 31.676 31.823 0.092 0.000 0.670 58 V HN 0.394 nan 8.190 nan 0.000 0.461 59 L N -1.140 120.133 121.223 0.082 0.000 2.093 59 L HA -0.119 4.221 4.340 0.001 0.000 0.208 59 L C 2.418 179.362 176.870 0.123 0.000 1.085 59 L CA 2.115 57.005 54.840 0.085 0.000 0.755 59 L CB -0.556 41.540 42.059 0.062 0.000 0.904 59 L HN 0.582 nan 8.230 nan 0.000 0.435 60 Y N 0.418 120.728 120.300 0.017 0.000 2.133 60 Y HA -0.215 4.336 4.550 0.001 0.000 0.287 60 Y C 2.333 178.232 175.900 -0.000 0.000 1.134 60 Y CA 1.684 59.802 58.100 0.030 0.000 1.133 60 Y CB -0.561 37.923 38.460 0.039 0.000 0.987 60 Y HN -0.127 nan 8.280 nan 0.000 0.502 61 V N 0.948 120.811 119.914 -0.085 0.000 2.660 61 V HA -0.387 3.734 4.120 0.001 0.000 0.257 61 V C 2.224 178.031 176.094 -0.477 0.000 1.088 61 V CA 2.287 64.457 62.300 -0.216 0.000 1.106 61 V CB -0.916 31.030 31.823 0.205 0.000 0.686 61 V HN 0.506 nan 8.190 nan 0.000 0.481 62 M N -1.385 117.998 119.600 -0.361 0.000 2.191 62 M HA 0.009 4.490 4.480 0.001 0.000 0.262 62 M C 2.127 178.126 176.300 -0.502 0.000 1.083 62 M CA 1.754 56.707 55.300 -0.578 0.000 1.154 62 M CB -0.488 31.926 32.600 -0.312 0.000 1.344 62 M HN 0.302 nan 8.290 nan 0.000 0.431 63 F N 1.251 121.002 119.950 -0.331 0.000 2.184 63 F HA -0.200 4.328 4.527 0.001 0.000 0.301 63 F C 2.044 177.647 175.800 -0.328 0.000 1.076 63 F CA 1.834 59.722 58.000 -0.187 0.000 1.295 63 F CB -0.362 38.585 39.000 -0.088 0.000 1.026 63 F HN 0.100 nan 8.300 nan 0.000 0.494 64 G N -0.995 107.445 108.800 -0.600 0.000 2.411 64 G HA2 -0.236 3.724 3.960 0.001 0.000 0.213 64 G HA3 -0.236 3.724 3.960 0.001 0.000 0.213 64 G C 1.462 175.819 174.900 -0.905 0.000 1.166 64 G CA 0.409 44.977 45.100 -0.887 0.000 0.802 64 G HN 0.486 nan 8.290 nan 0.000 0.533 65 W N 1.112 121.636 121.300 -1.294 0.000 2.354 65 W HA -0.011 4.649 4.660 0.001 0.000 0.315 65 W C 2.184 178.434 176.519 -0.448 0.000 1.206 65 W CA 0.783 57.574 57.345 -0.924 0.000 1.290 65 W CB -0.985 27.879 29.460 -0.993 0.000 1.152 65 W HN 0.361 nan 8.180 nan 0.000 0.489 66 W N 0.504 121.760 121.300 -0.073 0.000 2.392 66 W HA -0.136 4.525 4.660 0.001 0.000 0.279 66 W C 2.622 179.044 176.519 -0.161 0.000 1.225 66 W CA 1.020 58.282 57.345 -0.139 0.000 1.233 66 W CB -0.807 28.499 29.460 -0.257 0.000 1.122 66 W HN -0.093 nan 8.180 nan 0.000 0.561 67 A N 0.957 123.744 122.820 -0.054 0.000 1.855 67 A HA -0.213 4.108 4.320 0.001 0.000 0.215 67 A C 1.638 179.208 177.584 -0.024 0.000 1.191 67 A CA 1.988 53.949 52.037 -0.127 0.000 0.613 67 A CB -0.888 17.978 19.000 -0.224 0.000 0.829 67 A HN 0.142 nan 8.150 nan 0.000 0.442 68 D N -0.095 120.304 120.400 -0.001 0.000 2.218 68 D HA -0.081 4.560 4.640 0.001 0.000 0.204 68 D C 1.985 178.334 176.300 0.081 0.000 0.976 68 D CA 1.270 55.300 54.000 0.049 0.000 0.853 68 D CB -0.412 40.432 40.800 0.074 0.000 0.939 68 D HN 0.266 nan 8.370 nan 0.000 0.481 69 V N 0.782 120.787 119.914 0.152 0.000 2.358 69 V HA -0.178 3.942 4.120 0.001 0.000 0.246 69 V C 2.702 178.874 176.094 0.130 0.000 1.047 69 V CA 0.870 63.301 62.300 0.219 0.000 1.035 69 V CB -0.462 31.576 31.823 0.359 0.000 0.658 69 V HN 0.058 nan 8.190 nan 0.000 0.452 70 V N 1.145 121.107 119.914 0.079 0.000 2.343 70 V HA -0.271 3.849 4.120 0.001 0.000 0.247 70 V C 2.353 178.436 176.094 -0.018 0.000 1.051 70 V CA 2.469 64.784 62.300 0.024 0.000 1.036 70 V CB -1.026 30.790 31.823 -0.012 0.000 0.654 70 V HN 0.713 nan 8.190 nan 0.000 0.451 71 N N 0.314 119.006 118.700 -0.012 0.000 2.309 71 N HA -0.170 4.571 4.740 0.001 0.000 0.182 71 N C 1.690 177.166 175.510 -0.058 0.000 1.018 71 N CA 1.385 54.420 53.050 -0.025 0.000 0.876 71 N CB -0.076 38.411 38.487 -0.000 0.000 0.972 71 N HN 0.525 nan 8.380 nan 0.000 0.434 72 E N -0.984 119.172 120.200 -0.073 0.000 2.152 72 E HA 0.066 4.416 4.350 0.001 0.000 0.192 72 E C 1.879 178.252 176.600 -0.378 0.000 0.983 72 E CA 1.009 57.328 56.400 -0.135 0.000 0.818 72 E CB -0.397 29.279 29.700 -0.039 0.000 0.758 72 E HN 0.501 nan 8.360 nan 0.000 0.467 73 G N 0.948 109.420 108.800 -0.548 0.000 2.402 73 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 73 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 73 G C 1.308 176.058 174.900 -0.250 0.000 1.162 73 G CA 0.444 45.117 45.100 -0.712 0.000 0.777 73 G HN 0.112 nan 8.290 nan 0.000 0.539 74 E N 0.650 120.768 120.200 -0.136 0.000 2.208 74 E HA -0.047 4.304 4.350 0.001 0.000 0.193 74 E C 2.288 178.855 176.600 -0.056 0.000 0.988 74 E CA 0.813 57.176 56.400 -0.062 0.000 0.828 74 E CB -0.690 28.988 29.700 -0.037 0.000 0.763 74 E HN 0.270 nan 8.360 nan 0.000 0.478 75 T N 0.146 114.657 114.554 -0.072 0.000 3.215 75 T HA 0.153 4.503 4.350 0.001 0.000 0.254 75 T C 1.159 175.835 174.700 -0.040 0.000 1.149 75 T CA 0.749 62.821 62.100 -0.047 0.000 1.042 75 T CB -0.166 68.677 68.868 -0.041 0.000 0.966 75 T HN 0.437 nan 8.240 nan 0.000 0.534 76 G N 1.596 110.366 108.800 -0.050 0.000 2.143 76 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 76 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 76 G C 0.752 175.654 174.900 0.003 0.000 0.991 76 G CA 0.504 45.594 45.100 -0.017 0.000 0.689 76 G HN 0.433 nan 8.290 nan 0.000 0.522 77 E N 0.116 120.300 120.200 -0.026 0.000 2.107 77 E HA 0.033 4.384 4.350 0.001 0.000 0.191 77 E C 1.390 178.092 176.600 0.170 0.000 0.982 77 E CA 0.625 57.052 56.400 0.045 0.000 0.809 77 E CB -0.271 29.444 29.700 0.025 0.000 0.756 77 E HN 0.789 nan 8.360 nan 0.000 0.459 78 H N 1.160 120.265 119.070 0.059 0.000 4.160 78 H HA 0.038 4.594 4.556 0.001 0.000 0.191 78 H C -0.027 175.333 175.328 0.054 0.000 1.546 78 H CA -0.128 55.960 56.048 0.066 0.000 1.415 78 H CB -0.856 28.945 29.762 0.065 0.000 1.703 78 H HN 0.103 nan 8.280 nan 0.000 0.771 79 T N -1.016 113.633 114.554 0.157 0.000 2.855 79 T HA -0.061 4.289 4.350 0.001 0.000 0.322 79 T C -1.432 173.311 174.700 0.072 0.000 1.088 79 T CA -1.505 60.646 62.100 0.085 0.000 1.104 79 T CB 0.899 69.795 68.868 0.046 0.000 0.996 79 T HN 0.133 nan 8.240 nan 0.000 0.549 80 P HA -0.204 nan 4.420 nan 0.000 0.218 80 P C 1.883 179.210 177.300 0.044 0.000 1.152 80 P CA 1.439 64.563 63.100 0.040 0.000 0.857 80 P CB -0.418 31.296 31.700 0.024 0.000 0.787 81 V N -3.445 116.486 119.914 0.029 0.000 2.295 81 V HA -0.204 3.917 4.120 0.001 0.000 0.246 81 V C 2.125 178.291 176.094 0.120 0.000 1.049 81 V CA 1.994 64.337 62.300 0.072 0.000 1.024 81 V CB -1.929 29.901 31.823 0.011 0.000 0.648 81 V HN -0.052 nan 8.190 nan 0.000 0.447 82 V N 1.184 121.163 119.914 0.109 0.000 2.688 82 V HA -0.224 3.896 4.120 0.001 0.000 0.256 82 V C 2.933 179.035 176.094 0.014 0.000 1.084 82 V CA 2.455 64.813 62.300 0.097 0.000 1.103 82 V CB -1.179 30.720 31.823 0.127 0.000 0.688 82 V HN 0.585 nan 8.190 nan 0.000 0.480 83 R N -0.469 120.047 120.500 0.027 0.000 2.080 83 R HA 0.044 4.385 4.340 0.001 0.000 0.222 83 R C 2.256 178.565 176.300 0.014 0.000 1.107 83 R CA 0.978 57.077 56.100 -0.002 0.000 0.980 83 R CB -0.376 29.945 30.300 0.035 0.000 0.879 83 R HN 0.339 nan 8.270 nan 0.000 0.439 84 I N 1.357 121.953 120.570 0.044 0.000 2.127 84 I HA -0.169 4.002 4.170 0.001 0.000 0.241 84 I C 2.558 178.727 176.117 0.087 0.000 1.075 84 I CA 1.888 63.203 61.300 0.026 0.000 1.334 84 I CB -1.719 36.326 38.000 0.075 0.000 1.040 84 I HN 0.279 nan 8.210 nan 0.000 0.405 85 G N 0.875 109.801 108.800 0.209 0.000 2.446 85 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 85 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 85 G C 1.865 176.890 174.900 0.208 0.000 1.168 85 G CA 0.507 45.791 45.100 0.307 0.000 0.771 85 G HN 0.334 nan 8.290 nan 0.000 0.551 86 L N -0.061 121.214 121.223 0.086 0.000 2.131 86 L HA -0.135 4.205 4.340 0.001 0.000 0.210 86 L C 3.151 180.061 176.870 0.066 0.000 1.092 86 L CA 1.146 56.014 54.840 0.047 0.000 0.759 86 L CB -0.293 41.726 42.059 -0.065 0.000 0.903 86 L HN 0.307 nan 8.230 nan 0.000 0.435 87 Q N -1.417 118.398 119.800 0.024 0.000 2.016 87 Q HA -0.221 4.120 4.340 0.001 0.000 0.200 87 Q C 2.148 178.142 176.000 -0.009 0.000 0.978 87 Q CA 1.778 57.561 55.803 -0.033 0.000 0.833 87 Q CB -0.295 28.365 28.738 -0.129 0.000 0.895 87 Q HN 0.355 nan 8.270 nan 0.000 0.427 88 Y N 0.483 120.760 120.300 -0.038 0.000 2.002 88 Y HA -0.301 4.249 4.550 0.001 0.000 0.268 88 Y C 2.543 178.423 175.900 -0.033 0.000 1.177 88 Y CA 1.708 59.779 58.100 -0.048 0.000 1.111 88 Y CB -1.153 37.298 38.460 -0.015 0.000 0.952 88 Y HN 0.245 nan 8.280 nan 0.000 0.491 89 G N -1.541 107.386 108.800 0.211 0.000 2.475 89 G HA2 -0.325 3.635 3.960 0.001 0.000 0.220 89 G HA3 -0.325 3.635 3.960 0.001 0.000 0.220 89 G C 1.588 176.577 174.900 0.148 0.000 1.125 89 G CA 1.055 46.242 45.100 0.146 0.000 0.755 89 G HN 0.414 nan 8.290 nan 0.000 0.565 90 F N 0.530 120.477 119.950 -0.005 0.000 2.270 90 F HA 0.225 4.752 4.527 0.000 0.000 0.295 90 F C 2.360 178.125 175.800 -0.057 0.000 1.087 90 F CA 0.096 58.092 58.000 -0.007 0.000 1.365 90 F CB -0.052 38.916 39.000 -0.054 0.000 1.056 90 F HN 0.056 nan 8.300 nan 0.000 0.506 91 I N 0.189 120.617 120.570 -0.237 0.000 2.179 91 I HA -0.322 3.849 4.170 0.001 0.000 0.242 91 I C 2.310 178.293 176.117 -0.223 0.000 1.088 91 I CA 1.423 62.495 61.300 -0.380 0.000 1.357 91 I CB -0.664 37.116 38.000 -0.366 0.000 1.051 91 I HN 0.070 nan 8.210 nan 0.000 0.409 92 L N -1.055 120.111 121.223 -0.095 0.000 2.127 92 L HA -0.237 4.104 4.340 0.001 0.000 0.211 92 L C 2.422 179.244 176.870 -0.081 0.000 1.089 92 L CA 1.226 56.036 54.840 -0.050 0.000 0.757 92 L CB -0.617 41.452 42.059 0.016 0.000 0.899 92 L HN 0.250 nan 8.230 nan 0.000 0.434 93 F N -0.007 119.795 119.950 -0.248 0.000 2.293 93 F HA -0.124 4.403 4.527 0.001 0.000 0.297 93 F C 2.243 177.820 175.800 -0.373 0.000 1.089 93 F CA 0.974 58.809 58.000 -0.276 0.000 1.377 93 F CB 0.100 38.912 39.000 -0.312 0.000 1.051 93 F HN -0.123 nan 8.300 nan 0.000 0.511 94 I N 0.165 120.416 120.570 -0.531 0.000 2.233 94 I HA -0.275 3.895 4.170 0.001 0.000 0.243 94 I C 2.324 178.165 176.117 -0.461 0.000 1.093 94 I CA 1.384 62.301 61.300 -0.638 0.000 1.380 94 I CB -1.015 36.710 38.000 -0.458 0.000 1.067 94 I HN 0.226 nan 8.210 nan 0.000 0.413 95 M N -0.012 119.437 119.600 -0.253 0.000 2.073 95 M HA -0.254 4.227 4.480 0.001 0.000 0.258 95 M C 2.477 178.688 176.300 -0.148 0.000 1.070 95 M CA 1.980 57.206 55.300 -0.124 0.000 1.103 95 M CB -0.568 31.995 32.600 -0.062 0.000 1.321 95 M HN 0.090 nan 8.290 nan 0.000 0.405 96 S N -0.145 115.427 115.700 -0.213 0.000 2.374 96 S HA -0.194 4.276 4.470 0.001 0.000 0.227 96 S C 1.746 176.212 174.600 -0.223 0.000 1.037 96 S CA 1.578 59.662 58.200 -0.193 0.000 1.024 96 S CB -0.345 62.718 63.200 -0.229 0.000 0.861 96 S HN 0.356 nan 8.310 nan 0.000 0.456 97 E N 0.815 120.728 120.200 -0.478 0.000 2.171 97 E HA -0.106 4.244 4.350 0.001 0.000 0.197 97 E C 1.817 178.453 176.600 0.060 0.000 0.997 97 E CA 0.799 56.946 56.400 -0.423 0.000 0.810 97 E CB -0.309 28.799 29.700 -0.986 0.000 0.738 97 E HN 0.288 nan 8.360 nan 0.000 0.467 98 V N -0.110 119.840 119.914 0.060 0.000 2.239 98 V HA -0.230 3.890 4.120 0.001 0.000 0.242 98 V C 2.207 178.426 176.094 0.210 0.000 1.038 98 V CA 1.696 64.152 62.300 0.260 0.000 1.002 98 V CB -0.407 31.517 31.823 0.168 0.000 0.641 98 V HN 0.334 nan 8.190 nan 0.000 0.449 99 M N -0.844 118.821 119.600 0.110 0.000 2.331 99 M HA -0.215 4.265 4.480 0.001 0.000 0.260 99 M C 1.975 178.334 176.300 0.098 0.000 1.072 99 M CA 1.700 57.052 55.300 0.087 0.000 1.065 99 M CB -1.415 31.214 32.600 0.048 0.000 1.392 99 M HN 0.468 nan 8.290 nan 0.000 0.427 100 F N -0.467 119.467 119.950 -0.027 0.000 2.149 100 F HA -0.117 4.410 4.527 0.001 0.000 0.294 100 F C 1.917 177.623 175.800 -0.157 0.000 1.095 100 F CA 1.212 59.146 58.000 -0.111 0.000 1.276 100 F CB -0.495 38.433 39.000 -0.120 0.000 1.023 100 F HN -0.043 nan 8.300 nan 0.000 0.480 101 F N -0.028 119.906 119.950 -0.026 0.000 2.269 101 F HA -0.174 4.353 4.527 0.001 0.000 0.301 101 F C 2.220 177.644 175.800 -0.627 0.000 1.082 101 F CA 1.111 58.916 58.000 -0.324 0.000 1.360 101 F CB -0.737 38.068 39.000 -0.325 0.000 1.041 101 F HN -0.186 nan 8.300 nan 0.000 0.512 102 V N 0.258 120.138 119.914 -0.058 0.000 2.220 102 V HA -0.426 3.695 4.120 0.001 0.000 0.250 102 V C 2.651 178.733 176.094 -0.019 0.000 1.056 102 V CA 2.041 64.399 62.300 0.096 0.000 1.016 102 V CB -1.529 30.348 31.823 0.090 0.000 0.639 102 V HN 0.393 nan 8.190 nan 0.000 0.446 103 A N -0.932 121.755 122.820 -0.223 0.000 1.915 103 A HA -0.323 3.997 4.320 0.001 0.000 0.220 103 A C 1.934 179.215 177.584 -0.506 0.000 1.198 103 A CA 2.656 54.459 52.037 -0.391 0.000 0.647 103 A CB -1.112 17.398 19.000 -0.817 0.000 0.825 103 A HN 0.701 nan 8.150 nan 0.000 0.456 104 W N -1.245 119.785 121.300 -0.451 0.000 2.354 104 W HA -0.125 4.535 4.660 0.000 0.000 0.315 104 W C 2.109 178.552 176.519 -0.126 0.000 1.206 104 W CA 0.800 57.910 57.345 -0.392 0.000 1.290 104 W CB -0.738 28.343 29.460 -0.631 0.000 1.152 104 W HN 0.354 nan 8.180 nan 0.000 0.489 105 F N -1.236 118.870 119.950 0.260 0.000 2.091 105 F HA -0.267 4.261 4.527 0.001 0.000 0.299 105 F C 2.104 178.033 175.800 0.216 0.000 1.103 105 F CA 0.931 59.047 58.000 0.192 0.000 1.228 105 F CB -1.879 37.182 39.000 0.103 0.000 0.984 105 F HN -0.037 nan 8.300 nan 0.000 0.477 106 W N 1.300 122.673 121.300 0.121 0.000 2.301 106 W HA -0.216 4.445 4.660 0.001 0.000 0.325 106 W C 2.380 178.879 176.519 -0.034 0.000 1.250 106 W CA 2.203 59.545 57.345 -0.006 0.000 1.261 106 W CB -1.141 28.266 29.460 -0.088 0.000 1.157 106 W HN -0.010 nan 8.180 nan 0.000 0.473 107 A N -1.375 121.530 122.820 0.141 0.000 2.263 107 A HA -0.008 4.313 4.320 0.001 0.000 0.205 107 A C 1.370 179.051 177.584 0.161 0.000 1.226 107 A CA 1.150 53.206 52.037 0.032 0.000 0.810 107 A CB -1.014 17.950 19.000 -0.061 0.000 0.784 107 A HN 0.385 nan 8.150 nan 0.000 0.486 108 F N -1.479 118.505 119.950 0.057 0.000 2.495 108 F HA 0.245 4.773 4.527 0.000 0.000 0.272 108 F C 1.613 177.273 175.800 -0.233 0.000 0.919 108 F CA 0.253 58.250 58.000 -0.006 0.000 1.178 108 F CB 0.126 39.179 39.000 0.088 0.000 1.030 108 F HN 0.088 nan 8.300 nan 0.000 0.777 109 I N 1.392 121.962 120.570 0.001 0.000 2.248 109 I HA -0.308 3.862 4.170 0.001 0.000 0.248 109 I C 2.508 178.312 176.117 -0.520 0.000 1.107 109 I CA 1.379 62.466 61.300 -0.356 0.000 1.373 109 I CB -0.476 37.350 38.000 -0.291 0.000 1.055 109 I HN 0.151 nan 8.210 nan 0.000 0.418 110 K N 1.599 121.815 120.400 -0.307 0.000 2.025 110 K HA -0.172 4.149 4.320 0.001 0.000 0.207 110 K C 1.637 177.958 176.600 -0.465 0.000 1.049 110 K CA 1.918 58.004 56.287 -0.336 0.000 0.933 110 K CB -0.385 32.081 32.500 -0.057 0.000 0.714 110 K HN 0.382 nan 8.250 nan 0.000 0.438 111 N N 0.415 118.836 118.700 -0.465 0.000 2.084 111 N HA -0.128 4.612 4.740 0.001 0.000 0.190 111 N C 1.877 176.737 175.510 -1.083 0.000 1.030 111 N CA 1.515 54.269 53.050 -0.492 0.000 0.849 111 N CB -0.215 38.105 38.487 -0.277 0.000 1.012 111 N HN 0.282 nan 8.380 nan 0.000 0.423 112 A N 1.138 122.820 122.820 -1.897 0.000 1.917 112 A HA -0.147 4.174 4.320 0.001 0.000 0.219 112 A C 2.135 179.062 177.584 -1.094 0.000 1.182 112 A CA 1.132 51.683 52.037 -2.477 0.000 0.633 112 A CB -0.752 17.069 19.000 -1.967 0.000 0.819 112 A HN 0.220 nan 8.150 nan 0.000 0.448 113 L N -2.144 118.589 121.223 -0.816 0.000 2.005 113 L HA -0.088 4.253 4.340 0.001 0.000 0.207 113 L C 0.180 176.926 176.870 -0.206 0.000 1.072 113 L CA 1.138 55.640 54.840 -0.563 0.000 0.744 113 L CB -0.281 41.169 42.059 -1.015 0.000 0.895 113 L HN 0.535 nan 8.230 nan 0.000 0.433 114 Y N -0.995 119.216 120.300 -0.148 0.000 2.705 114 Y HA 0.411 4.962 4.550 0.000 0.000 0.355 114 Y C -2.315 173.566 175.900 -0.032 0.000 1.039 114 Y CA -4.206 53.859 58.100 -0.058 0.000 1.233 114 Y CB -0.524 37.914 38.460 -0.036 0.000 1.103 114 Y HN -0.004 nan 8.280 nan 0.000 0.624 115 P HA 0.102 nan 4.420 nan 0.000 0.270 115 P C -0.016 177.363 177.300 0.131 0.000 1.223 115 P CA -0.100 63.111 63.100 0.184 0.000 0.785 115 P CB 0.734 32.600 31.700 0.277 0.000 0.923 116 M N 1.932 121.597 119.600 0.108 0.000 2.105 116 M HA 0.341 4.822 4.480 0.001 0.000 0.350 116 M C 0.807 177.137 176.300 0.050 0.000 1.308 116 M CA 0.212 55.552 55.300 0.068 0.000 1.108 116 M CB -0.061 32.571 32.600 0.052 0.000 1.622 116 M HN 0.418 nan 8.290 nan 0.000 0.468 117 G N 3.878 112.701 108.800 0.039 0.000 2.887 117 G HA2 0.655 4.615 3.960 0.001 0.000 0.277 117 G HA3 0.655 4.615 3.960 0.001 0.000 0.277 117 G C -2.152 172.755 174.900 0.013 0.000 1.346 117 G CA -0.954 44.161 45.100 0.024 0.000 1.058 117 G HN 0.414 nan 8.290 nan 0.000 0.535 118 P HA 0.089 nan 4.420 nan 0.000 0.222 118 P C 0.342 177.642 177.300 0.000 0.000 1.153 118 P CA 0.839 63.940 63.100 0.002 0.000 0.798 118 P CB 0.415 32.115 31.700 -0.001 0.000 0.796 119 D N -1.350 119.051 120.400 0.001 0.000 2.491 119 D HA 0.121 4.762 4.640 0.001 0.000 0.228 119 D C -0.167 176.130 176.300 -0.005 0.000 1.183 119 D CA 0.174 54.172 54.000 -0.004 0.000 0.827 119 D CB -0.284 40.513 40.800 -0.005 0.000 0.989 119 D HN -0.021 nan 8.370 nan 0.000 0.494 120 S N 1.197 116.897 115.700 -0.001 0.000 2.580 120 S HA 0.235 4.706 4.470 0.001 0.000 0.274 120 S C -1.380 173.216 174.600 -0.008 0.000 1.329 120 S CA -0.777 57.422 58.200 -0.001 0.000 1.036 120 S CB 1.246 64.454 63.200 0.012 0.000 0.919 120 S HN 0.226 nan 8.310 nan 0.000 0.515 121 P HA 0.229 nan 4.420 nan 0.000 0.266 121 P C 0.956 178.226 177.300 -0.049 0.000 1.381 121 P CA -0.020 63.063 63.100 -0.028 0.000 0.940 121 P CB -0.127 31.556 31.700 -0.028 0.000 1.435 122 I N -2.338 118.210 120.570 -0.038 0.000 2.353 122 I HA 0.084 4.255 4.170 0.001 0.000 0.248 122 I C 0.327 176.417 176.117 -0.045 0.000 1.119 122 I CA 0.771 62.045 61.300 -0.043 0.000 1.417 122 I CB -0.210 37.772 38.000 -0.030 0.000 1.078 122 I HN -0.235 nan 8.210 nan 0.000 0.421 123 K N 1.898 122.279 120.400 -0.031 0.000 2.259 123 K HA 0.386 4.706 4.320 0.001 0.000 0.252 123 K C -1.259 175.335 176.600 -0.010 0.000 0.936 123 K CA -0.784 55.491 56.287 -0.021 0.000 0.810 123 K CB 2.052 34.545 32.500 -0.011 0.000 1.143 123 K HN 0.030 nan 8.250 nan 0.000 0.427 124 D N 0.386 120.787 120.400 0.002 0.000 2.268 124 D HA 0.336 4.976 4.640 0.001 0.000 0.249 124 D C 0.351 176.681 176.300 0.048 0.000 1.008 124 D CA -0.202 53.820 54.000 0.036 0.000 0.939 124 D CB 1.859 42.696 40.800 0.061 0.000 1.170 124 D HN 0.658 nan 8.370 nan 0.000 0.468 125 G N -0.527 108.315 108.800 0.070 0.000 2.695 125 G HA2 0.422 4.383 3.960 0.001 0.000 0.213 125 G HA3 0.422 4.383 3.960 0.001 0.000 0.213 125 G C -0.628 174.324 174.900 0.087 0.000 1.406 125 G CA -0.315 44.824 45.100 0.064 0.000 1.049 125 G HN 0.355 nan 8.290 nan 0.000 0.573 126 V N 0.241 120.201 119.914 0.077 0.000 2.617 126 V HA 0.365 4.485 4.120 0.001 0.000 0.298 126 V C 0.754 176.944 176.094 0.160 0.000 1.048 126 V CA -0.841 61.511 62.300 0.087 0.000 0.964 126 V CB 1.545 33.377 31.823 0.015 0.000 1.004 126 V HN 0.788 nan 8.190 nan 0.000 0.466 127 W N 5.193 126.466 121.300 -0.044 0.000 2.423 127 W HA 0.123 4.783 4.660 0.000 0.000 0.321 127 W C -1.578 174.872 176.519 -0.114 0.000 1.180 127 W CA 0.344 57.649 57.345 -0.067 0.000 1.322 127 W CB -0.702 28.728 29.460 -0.049 0.000 1.174 127 W HN 0.492 nan 8.180 nan 0.000 0.470 128 P HA 0.177 nan 4.420 nan 0.000 0.275 128 P C -2.353 174.671 177.300 -0.461 0.000 1.276 128 P CA -0.573 62.084 63.100 -0.737 0.000 0.782 128 P CB 0.985 32.369 31.700 -0.527 0.000 0.851 129 P HA 0.086 nan 4.420 nan 0.000 0.274 129 P C -0.434 176.722 177.300 -0.241 0.000 1.260 129 P CA -0.309 62.616 63.100 -0.291 0.000 0.793 129 P CB 0.483 32.016 31.700 -0.278 0.000 1.048 130 E N 0.381 120.485 120.200 -0.160 0.000 2.406 130 E HA 0.287 4.638 4.350 0.001 0.000 0.258 130 E C 0.887 177.410 176.600 -0.129 0.000 1.043 130 E CA 0.616 56.941 56.400 -0.125 0.000 0.929 130 E CB -0.600 29.050 29.700 -0.084 0.000 0.969 130 E HN 0.765 nan 8.360 nan 0.000 0.462 131 G N 3.806 112.529 108.800 -0.128 0.000 2.132 131 G HA2 -0.205 3.755 3.960 0.001 0.000 0.234 131 G HA3 -0.205 3.755 3.960 0.001 0.000 0.234 131 G C 0.094 174.901 174.900 -0.154 0.000 0.989 131 G CA -0.574 44.461 45.100 -0.108 0.000 0.676 131 G HN 0.477 nan 8.290 nan 0.000 0.522 132 I N 2.022 122.439 120.570 -0.256 0.000 2.479 132 I HA 0.285 4.456 4.170 0.001 0.000 0.279 132 I C 0.771 176.636 176.117 -0.420 0.000 1.102 132 I CA -0.973 60.070 61.300 -0.429 0.000 1.196 132 I CB 0.923 38.547 38.000 -0.627 0.000 1.427 132 I HN -0.086 nan 8.210 nan 0.000 0.503 133 V N 4.869 124.631 119.914 -0.254 0.000 2.521 133 V HA 0.091 4.211 4.120 0.001 0.000 0.286 133 V C 0.976 176.962 176.094 -0.181 0.000 1.034 133 V CA 0.044 62.243 62.300 -0.168 0.000 1.045 133 V CB 0.761 32.551 31.823 -0.055 0.000 0.974 133 V HN 0.620 nan 8.190 nan 0.000 0.480 134 T N 6.782 121.224 114.554 -0.187 0.000 2.761 134 T HA 0.266 4.616 4.350 0.001 0.000 0.296 134 T C -0.170 174.576 174.700 0.076 0.000 0.934 134 T CA -0.039 61.989 62.100 -0.119 0.000 1.091 134 T CB -0.002 68.789 68.868 -0.128 0.000 0.896 134 T HN 0.399 nan 8.240 nan 0.000 0.515 135 F N 3.743 123.720 119.950 0.046 0.000 2.572 135 F HA 0.046 4.573 4.527 0.000 0.000 0.370 135 F C 0.996 176.848 175.800 0.086 0.000 1.103 135 F CA -0.889 57.176 58.000 0.108 0.000 1.286 135 F CB 0.310 39.410 39.000 0.166 0.000 1.105 135 F HN 0.459 nan 8.300 nan 0.000 0.583 136 D N 8.243 128.920 120.400 0.460 0.000 2.363 136 D HA 0.030 4.671 4.640 0.001 0.000 0.263 136 D C -1.579 175.031 176.300 0.518 0.000 1.258 136 D CA -1.192 53.068 54.000 0.433 0.000 0.907 136 D CB 1.396 42.468 40.800 0.454 0.000 1.107 136 D HN 0.313 nan 8.370 nan 0.000 0.495 137 P HA -0.088 nan 4.420 nan 0.000 0.217 137 P C 1.637 179.310 177.300 0.622 0.000 1.154 137 P CA 0.497 63.862 63.100 0.441 0.000 0.841 137 P CB 0.055 32.018 31.700 0.439 0.000 0.790 138 W N -0.161 121.201 121.300 0.103 0.000 2.538 138 W HA -0.116 4.544 4.660 -0.000 0.000 0.254 138 W C 1.709 178.176 176.519 -0.086 0.000 1.249 138 W CA 0.612 57.951 57.345 -0.010 0.000 1.253 138 W CB -0.113 29.244 29.460 -0.173 0.000 1.130 138 W HN 0.243 nan 8.180 nan 0.000 0.618 139 H N -2.103 117.188 119.070 0.369 0.000 2.334 139 H HA -0.007 4.550 4.556 0.001 0.000 0.307 139 H C 2.283 177.754 175.328 0.238 0.000 1.092 139 H CA 0.286 56.490 56.048 0.260 0.000 1.567 139 H CB -0.521 29.394 29.762 0.255 0.000 1.505 139 H HN -0.223 nan 8.280 nan 0.000 0.637 140 L N 0.724 122.215 121.223 0.447 0.000 2.005 140 L HA -0.035 4.305 4.340 0.001 0.000 0.207 140 L C -0.663 176.353 176.870 0.243 0.000 1.072 140 L CA 1.768 56.810 54.840 0.338 0.000 0.744 140 L CB -1.630 40.693 42.059 0.440 0.000 0.895 140 L HN 0.230 nan 8.230 nan 0.000 0.433 141 P HA -0.103 nan 4.420 nan 0.000 0.230 141 P C 1.641 179.083 177.300 0.236 0.000 1.158 141 P CA 0.647 63.985 63.100 0.397 0.000 0.769 141 P CB 0.112 32.091 31.700 0.464 0.000 0.807 142 L N -1.429 119.893 121.223 0.165 0.000 2.270 142 L HA 0.047 4.387 4.340 0.001 0.000 0.210 142 L C 1.781 178.609 176.870 -0.071 0.000 1.104 142 L CA 1.405 56.207 54.840 -0.063 0.000 0.804 142 L CB -0.930 41.087 42.059 -0.071 0.000 0.937 142 L HN -0.110 nan 8.230 nan 0.000 0.450 143 I N 0.281 120.871 120.570 0.033 0.000 2.315 143 I HA -0.192 3.978 4.170 0.001 0.000 0.248 143 I C 1.521 177.642 176.117 0.006 0.000 1.117 143 I CA 1.082 62.399 61.300 0.029 0.000 1.404 143 I CB -0.741 37.305 38.000 0.077 0.000 1.071 143 I HN 0.397 nan 8.210 nan 0.000 0.419 144 N N -0.036 118.686 118.700 0.037 0.000 2.446 144 N HA -0.057 4.683 4.740 0.001 0.000 0.179 144 N C 1.631 177.042 175.510 -0.164 0.000 1.054 144 N CA 0.927 53.981 53.050 0.006 0.000 0.905 144 N CB -0.216 38.364 38.487 0.155 0.000 0.973 144 N HN 0.269 nan 8.380 nan 0.000 0.448 145 T N 1.232 115.724 114.554 -0.104 0.000 2.777 145 T HA 0.028 4.378 4.350 0.001 0.000 0.266 145 T C 1.949 176.565 174.700 -0.139 0.000 1.040 145 T CA 0.741 62.763 62.100 -0.131 0.000 1.141 145 T CB -0.115 68.451 68.868 -0.503 0.000 0.868 145 T HN 0.149 nan 8.240 nan 0.000 0.444 146 L N 0.261 121.410 121.223 -0.123 0.000 2.044 146 L HA 0.054 4.394 4.340 0.001 0.000 0.205 146 L C 2.486 179.306 176.870 -0.083 0.000 1.075 146 L CA 1.099 55.888 54.840 -0.086 0.000 0.747 146 L CB -0.835 41.187 42.059 -0.062 0.000 0.903 146 L HN 0.177 nan 8.230 nan 0.000 0.435 147 I N 0.308 120.829 120.570 -0.083 0.000 2.091 147 I HA -0.352 3.819 4.170 0.001 0.000 0.239 147 I C 2.647 178.705 176.117 -0.099 0.000 1.061 147 I CA 1.689 62.950 61.300 -0.065 0.000 1.317 147 I CB -0.331 37.654 38.000 -0.025 0.000 1.031 147 I HN 0.236 nan 8.210 nan 0.000 0.401 148 L N 0.049 121.127 121.223 -0.242 0.000 2.017 148 L HA -0.226 4.115 4.340 0.001 0.000 0.208 148 L C 2.603 179.380 176.870 -0.154 0.000 1.073 148 L CA 1.433 56.092 54.840 -0.301 0.000 0.745 148 L CB -0.544 41.119 42.059 -0.661 0.000 0.894 148 L HN 0.354 nan 8.230 nan 0.000 0.432 149 L N -0.468 120.670 121.223 -0.142 0.000 2.265 149 L HA -0.203 4.137 4.340 0.001 0.000 0.215 149 L C 2.280 179.124 176.870 -0.043 0.000 1.117 149 L CA 0.930 55.718 54.840 -0.087 0.000 0.782 149 L CB 0.072 42.088 42.059 -0.071 0.000 0.914 149 L HN 0.224 nan 8.230 nan 0.000 0.441 150 L N -1.122 120.080 121.223 -0.035 0.000 2.102 150 L HA -0.090 4.250 4.340 0.001 0.000 0.202 150 L C 2.638 179.519 176.870 0.019 0.000 1.076 150 L CA 1.165 55.996 54.840 -0.015 0.000 0.761 150 L CB -0.124 41.918 42.059 -0.027 0.000 0.921 150 L HN 0.459 nan 8.230 nan 0.000 0.444 151 S N -0.893 114.842 115.700 0.057 0.000 2.507 151 S HA -0.043 4.427 4.470 0.001 0.000 0.235 151 S C 1.791 176.522 174.600 0.218 0.000 0.988 151 S CA 0.602 58.879 58.200 0.129 0.000 0.944 151 S CB -0.519 62.809 63.200 0.213 0.000 0.762 151 S HN 0.504 nan 8.310 nan 0.000 0.526 152 G N 1.275 110.173 108.800 0.162 0.000 2.404 152 G HA2 -0.076 3.884 3.960 0.001 0.000 0.213 152 G HA3 -0.076 3.884 3.960 0.001 0.000 0.213 152 G C 1.411 176.353 174.900 0.069 0.000 1.189 152 G CA 0.598 45.766 45.100 0.113 0.000 0.796 152 G HN 0.466 nan 8.290 nan 0.000 0.532 153 V N 1.571 121.519 119.914 0.056 0.000 2.407 153 V HA -0.021 4.099 4.120 0.001 0.000 0.248 153 V C 3.124 179.318 176.094 0.168 0.000 1.055 153 V CA 2.457 64.821 62.300 0.107 0.000 1.049 153 V CB -0.634 31.243 31.823 0.089 0.000 0.662 153 V HN 0.415 nan 8.190 nan 0.000 0.455 154 A N -0.759 122.117 122.820 0.092 0.000 2.024 154 A HA -0.144 4.177 4.320 0.001 0.000 0.220 154 A C 2.305 179.981 177.584 0.154 0.000 1.164 154 A CA 2.238 54.310 52.037 0.059 0.000 0.643 154 A CB -0.602 18.394 19.000 -0.007 0.000 0.806 154 A HN 0.485 nan 8.150 nan 0.000 0.451 155 V N -1.035 118.979 119.914 0.167 0.000 2.446 155 V HA -0.127 3.993 4.120 0.001 0.000 0.244 155 V C 2.566 178.839 176.094 0.298 0.000 1.039 155 V CA 2.183 64.609 62.300 0.210 0.000 1.045 155 V CB -0.851 31.073 31.823 0.169 0.000 0.681 155 V HN 0.556 nan 8.190 nan 0.000 0.459 156 T N -0.594 114.121 114.554 0.269 0.000 3.007 156 T HA -0.175 4.175 4.350 0.001 0.000 0.270 156 T C 1.432 176.327 174.700 0.325 0.000 1.107 156 T CA 0.944 63.200 62.100 0.260 0.000 1.118 156 T CB -0.215 68.767 68.868 0.190 0.000 0.889 156 T HN 0.646 nan 8.240 nan 0.000 0.506 157 W N 1.800 123.191 121.300 0.153 0.000 2.452 157 W HA 0.111 4.771 4.660 0.000 0.000 0.313 157 W C 2.450 179.100 176.519 0.220 0.000 1.176 157 W CA 0.881 58.319 57.345 0.155 0.000 1.350 157 W CB -0.644 28.877 29.460 0.101 0.000 1.148 157 W HN 0.234 nan 8.180 nan 0.000 0.498 158 A N -0.584 122.571 122.820 0.559 0.000 2.186 158 A HA -0.249 4.071 4.320 0.001 0.000 0.219 158 A C 1.897 179.795 177.584 0.523 0.000 1.159 158 A CA 1.857 54.171 52.037 0.461 0.000 0.680 158 A CB -1.158 18.044 19.000 0.336 0.000 0.787 158 A HN 0.585 nan 8.150 nan 0.000 0.467 159 H N -2.261 117.023 119.070 0.356 0.000 2.406 159 H HA -0.016 4.540 4.556 0.001 0.000 0.304 159 H C 1.800 177.247 175.328 0.198 0.000 1.042 159 H CA 1.034 57.198 56.048 0.193 0.000 1.360 159 H CB -0.214 29.466 29.762 -0.136 0.000 1.448 159 H HN 0.668 nan 8.280 nan 0.000 0.553 160 H N 0.882 120.081 119.070 0.215 0.000 2.545 160 H HA 0.008 4.564 4.556 0.001 0.000 0.282 160 H C 1.584 176.929 175.328 0.029 0.000 1.020 160 H CA 0.851 56.952 56.048 0.089 0.000 1.243 160 H CB 0.273 30.040 29.762 0.009 0.000 1.377 160 H HN 0.471 nan 8.280 nan 0.000 0.581 161 A N 0.703 123.613 122.820 0.149 0.000 1.826 161 A HA -0.136 4.184 4.320 0.001 0.000 0.214 161 A C 2.158 179.806 177.584 0.106 0.000 1.212 161 A CA 0.917 53.022 52.037 0.113 0.000 0.605 161 A CB -1.292 17.842 19.000 0.223 0.000 0.861 161 A HN 0.404 nan 8.150 nan 0.000 0.447 162 F N 0.807 120.773 119.950 0.028 0.000 2.250 162 F HA -0.143 4.385 4.527 0.000 0.000 0.301 162 F C 1.964 177.730 175.800 -0.057 0.000 1.077 162 F CA 1.786 59.795 58.000 0.017 0.000 1.348 162 F CB 0.055 39.133 39.000 0.130 0.000 1.040 162 F HN 0.014 nan 8.300 nan 0.000 0.509 163 V N -0.633 119.364 119.914 0.139 0.000 2.500 163 V HA -0.159 3.961 4.120 0.001 0.000 0.243 163 V C 1.876 177.898 176.094 -0.121 0.000 1.039 163 V CA 1.348 63.667 62.300 0.031 0.000 1.053 163 V CB -0.354 31.476 31.823 0.010 0.000 0.695 163 V HN 0.235 nan 8.190 nan 0.000 0.463 164 L N -1.012 120.074 121.223 -0.229 0.000 2.425 164 L HA 0.237 4.577 4.340 0.001 0.000 0.215 164 L C 1.974 178.733 176.870 -0.185 0.000 1.065 164 L CA 1.016 55.700 54.840 -0.259 0.000 0.842 164 L CB -0.209 41.565 42.059 -0.475 0.000 1.033 164 L HN 0.150 nan 8.230 nan 0.000 0.474 165 E N 0.098 120.200 120.200 -0.162 0.000 2.481 165 E HA 0.255 4.605 4.350 0.001 0.000 0.198 165 E C 1.225 177.748 176.600 -0.127 0.000 1.027 165 E CA 0.144 56.477 56.400 -0.111 0.000 0.900 165 E CB 0.082 29.742 29.700 -0.065 0.000 0.993 165 E HN 0.215 nan 8.360 nan 0.000 0.482 166 G N 2.309 110.988 108.800 -0.201 0.000 2.450 166 G HA2 -0.310 3.651 3.960 0.001 0.000 0.302 166 G HA3 -0.310 3.651 3.960 0.001 0.000 0.302 166 G C -0.192 174.560 174.900 -0.245 0.000 0.957 166 G CA 0.894 45.784 45.100 -0.349 0.000 1.005 166 G HN 0.245 nan 8.290 nan 0.000 0.514 167 D N -0.800 119.539 120.400 -0.102 0.000 2.473 167 D HA 0.343 4.983 4.640 0.001 0.000 0.226 167 D C 1.663 178.017 176.300 0.090 0.000 1.089 167 D CA -0.895 53.101 54.000 -0.007 0.000 0.883 167 D CB 0.293 41.117 40.800 0.038 0.000 1.029 167 D HN 0.316 nan 8.370 nan 0.000 0.517 168 R N 2.668 123.211 120.500 0.072 0.000 2.189 168 R HA -0.082 4.258 4.340 0.001 0.000 0.223 168 R C 1.818 178.177 176.300 0.098 0.000 1.092 168 R CA 0.655 56.854 56.100 0.164 0.000 0.989 168 R CB 0.255 30.629 30.300 0.123 0.000 0.876 168 R HN 0.368 nan 8.270 nan 0.000 0.457 169 K N 0.655 121.095 120.400 0.067 0.000 1.973 169 K HA -0.107 4.213 4.320 0.001 0.000 0.210 169 K C 1.732 178.376 176.600 0.072 0.000 1.045 169 K CA 1.861 58.180 56.287 0.053 0.000 0.937 169 K CB -0.056 32.470 32.500 0.042 0.000 0.721 169 K HN -0.044 nan 8.250 nan 0.000 0.438 170 T N 0.525 115.144 114.554 0.108 0.000 2.821 170 T HA -0.093 4.257 4.350 0.001 0.000 0.267 170 T C 1.787 176.589 174.700 0.170 0.000 1.046 170 T CA 1.734 63.926 62.100 0.152 0.000 1.139 170 T CB -0.377 68.627 68.868 0.226 0.000 0.871 170 T HN 0.386 nan 8.240 nan 0.000 0.454 171 T N 2.136 116.801 114.554 0.185 0.000 2.665 171 T HA -0.062 4.289 4.350 0.001 0.000 0.268 171 T C 1.915 176.635 174.700 0.032 0.000 1.035 171 T CA 1.106 63.312 62.100 0.177 0.000 1.151 171 T CB -0.426 68.594 68.868 0.252 0.000 0.862 171 T HN 0.301 nan 8.240 nan 0.000 0.438 172 I N 2.329 122.904 120.570 0.008 0.000 2.113 172 I HA -0.221 3.950 4.170 0.001 0.000 0.238 172 I C 2.632 178.730 176.117 -0.032 0.000 1.070 172 I CA 1.505 62.772 61.300 -0.055 0.000 1.332 172 I CB -0.455 37.521 38.000 -0.040 0.000 1.044 172 I HN 0.427 nan 8.210 nan 0.000 0.402 173 N N 1.037 119.740 118.700 0.005 0.000 2.289 173 N HA -0.139 4.601 4.740 0.001 0.000 0.184 173 N C 1.850 177.359 175.510 -0.002 0.000 1.016 173 N CA 1.533 54.584 53.050 0.001 0.000 0.872 173 N CB -0.646 37.847 38.487 0.009 0.000 0.973 173 N HN 0.403 nan 8.380 nan 0.000 0.433 174 G N 1.858 110.679 108.800 0.035 0.000 2.404 174 G HA2 -0.113 3.848 3.960 0.001 0.000 0.215 174 G HA3 -0.113 3.848 3.960 0.001 0.000 0.215 174 G C 1.444 176.352 174.900 0.013 0.000 1.174 174 G CA 0.141 45.272 45.100 0.052 0.000 0.780 174 G HN 0.177 nan 8.290 nan 0.000 0.537 175 L N 0.634 121.843 121.223 -0.024 0.000 2.633 175 L HA 0.193 4.534 4.340 0.001 0.000 0.235 175 L C 2.349 179.172 176.870 -0.078 0.000 1.163 175 L CA 0.846 55.632 54.840 -0.090 0.000 0.859 175 L CB -0.669 41.258 42.059 -0.221 0.000 0.973 175 L HN 0.314 nan 8.230 nan 0.000 0.451 176 I N -1.760 118.782 120.570 -0.047 0.000 3.081 176 I HA -0.048 4.122 4.170 0.001 0.000 0.274 176 I C 1.420 177.517 176.117 -0.033 0.000 1.178 176 I CA 0.195 61.480 61.300 -0.025 0.000 1.460 176 I CB 0.343 38.335 38.000 -0.013 0.000 1.137 176 I HN -0.164 nan 8.210 nan 0.000 0.443 177 V N 1.557 121.444 119.914 -0.044 0.000 3.292 177 V HA 0.241 4.361 4.120 0.001 0.000 0.372 177 V C 1.108 177.173 176.094 -0.048 0.000 1.249 177 V CA 0.878 63.146 62.300 -0.054 0.000 1.378 177 V CB -0.954 30.817 31.823 -0.085 0.000 1.245 177 V HN 0.453 nan 8.190 nan 0.000 0.467 178 A N -0.768 122.018 122.820 -0.057 0.000 1.633 178 A HA 0.187 4.507 4.320 0.001 0.000 0.212 178 A C 1.430 178.935 177.584 -0.132 0.000 1.823 178 A CA 0.559 52.544 52.037 -0.088 0.000 1.343 178 A CB 0.258 19.175 19.000 -0.138 0.000 1.309 178 A HN 0.173 nan 8.150 nan 0.000 0.404 179 V N 0.555 120.395 119.914 -0.124 0.000 3.141 179 V HA -0.091 4.029 4.120 0.001 0.000 0.265 179 V C 2.042 178.103 176.094 -0.055 0.000 1.126 179 V CA 1.833 64.069 62.300 -0.107 0.000 1.141 179 V CB -0.120 31.704 31.823 0.001 0.000 0.743 179 V HN 0.539 nan 8.190 nan 0.000 0.492 180 I N -0.946 119.604 120.570 -0.033 0.000 2.731 180 I HA 0.053 4.224 4.170 0.001 0.000 0.260 180 I C 1.903 178.026 176.117 0.009 0.000 1.138 180 I CA 1.204 62.492 61.300 -0.020 0.000 1.461 180 I CB 0.054 38.041 38.000 -0.022 0.000 1.128 180 I HN 0.125 nan 8.210 nan 0.000 0.438 181 L N -0.186 121.051 121.223 0.023 0.000 2.275 181 L HA -0.047 4.293 4.340 0.001 0.000 0.215 181 L C 2.226 179.177 176.870 0.135 0.000 1.119 181 L CA 1.214 56.090 54.840 0.059 0.000 0.790 181 L CB -1.099 40.992 42.059 0.053 0.000 0.919 181 L HN 0.364 nan 8.230 nan 0.000 0.443 182 G N -1.169 107.726 108.800 0.157 0.000 2.650 182 G HA2 -0.081 3.880 3.960 0.001 0.000 0.214 182 G HA3 -0.081 3.880 3.960 0.001 0.000 0.214 182 G C 1.455 176.491 174.900 0.226 0.000 1.136 182 G CA 0.382 45.666 45.100 0.306 0.000 0.789 182 G HN 0.214 nan 8.290 nan 0.000 0.536 183 V N -0.483 119.495 119.914 0.107 0.000 3.431 183 V HA 0.027 4.147 4.120 0.001 0.000 0.253 183 V C 2.538 178.654 176.094 0.036 0.000 1.184 183 V CA 0.819 63.149 62.300 0.051 0.000 1.104 183 V CB -0.090 31.724 31.823 -0.016 0.000 0.799 183 V HN 0.408 nan 8.190 nan 0.000 0.462 184 C N -0.220 119.110 119.300 0.051 0.000 2.450 184 C HA -0.054 4.407 4.460 0.001 0.000 0.279 184 C C 2.363 177.374 174.990 0.034 0.000 1.335 184 C CA 0.909 59.940 59.018 0.022 0.000 1.749 184 C CB -1.188 26.567 27.740 0.024 0.000 1.963 184 C HN 0.699 nan 8.230 nan 0.000 0.501 185 F N 2.363 122.274 119.950 -0.066 0.000 2.075 185 F HA -0.165 4.362 4.527 0.000 0.000 0.297 185 F C 2.420 178.144 175.800 -0.127 0.000 1.113 185 F CA 2.172 60.098 58.000 -0.122 0.000 1.218 185 F CB -0.991 37.925 39.000 -0.141 0.000 0.984 185 F HN 0.110 nan 8.300 nan 0.000 0.472 186 T N 0.117 114.591 114.554 -0.133 0.000 2.737 186 T HA -0.160 4.190 4.350 0.001 0.000 0.269 186 T C 2.081 176.616 174.700 -0.275 0.000 1.040 186 T CA 1.407 63.364 62.100 -0.238 0.000 1.142 186 T CB -1.182 67.644 68.868 -0.071 0.000 0.861 186 T HN 0.486 nan 8.240 nan 0.000 0.456 187 G N 1.656 110.348 108.800 -0.181 0.000 2.464 187 G HA2 -0.106 3.855 3.960 0.001 0.000 0.214 187 G HA3 -0.106 3.855 3.960 0.001 0.000 0.214 187 G C 1.405 176.215 174.900 -0.151 0.000 1.218 187 G CA 0.148 45.160 45.100 -0.147 0.000 0.794 187 G HN 0.314 nan 8.290 nan 0.000 0.542 188 L N 0.853 121.984 121.223 -0.154 0.000 2.089 188 L HA -0.167 4.173 4.340 0.001 0.000 0.213 188 L C 2.777 179.551 176.870 -0.160 0.000 1.079 188 L CA 2.097 56.886 54.840 -0.085 0.000 0.758 188 L CB -0.943 41.067 42.059 -0.081 0.000 0.891 188 L HN 0.456 nan 8.230 nan 0.000 0.433 189 Q N -0.983 118.546 119.800 -0.452 0.000 2.033 189 Q HA -0.112 4.228 4.340 0.001 0.000 0.196 189 Q C 2.138 177.741 176.000 -0.662 0.000 0.970 189 Q CA 1.438 56.876 55.803 -0.609 0.000 0.828 189 Q CB 0.074 28.242 28.738 -0.950 0.000 0.895 189 Q HN 0.453 nan 8.270 nan 0.000 0.440 190 A N -0.063 122.406 122.820 -0.585 0.000 2.076 190 A HA -0.207 4.113 4.320 0.001 0.000 0.220 190 A C 1.797 179.249 177.584 -0.220 0.000 1.160 190 A CA 1.221 52.965 52.037 -0.489 0.000 0.653 190 A CB -0.842 17.980 19.000 -0.297 0.000 0.801 190 A HN 0.708 nan 8.150 nan 0.000 0.455 191 Y N 0.174 120.307 120.300 -0.279 0.000 2.286 191 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 191 Y C 2.274 178.043 175.900 -0.218 0.000 1.124 191 Y CA 1.648 59.610 58.100 -0.230 0.000 1.178 191 Y CB 0.023 38.383 38.460 -0.167 0.000 1.010 191 Y HN 0.423 nan 8.280 nan 0.000 0.536 192 E N -0.471 119.626 120.200 -0.172 0.000 2.072 192 E HA -0.212 4.138 4.350 0.001 0.000 0.191 192 E C 1.632 178.337 176.600 0.176 0.000 0.985 192 E CA 1.139 57.562 56.400 0.038 0.000 0.801 192 E CB -0.284 29.413 29.700 -0.004 0.000 0.750 192 E HN 0.542 nan 8.360 nan 0.000 0.452 193 Y N 1.002 121.196 120.300 -0.177 0.000 2.421 193 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 193 Y C 2.485 178.289 175.900 -0.159 0.000 1.136 193 Y CA 0.387 58.368 58.100 -0.198 0.000 1.255 193 Y CB -0.535 37.754 38.460 -0.285 0.000 0.991 193 Y HN -0.042 nan 8.280 nan 0.000 0.552 194 S N -0.922 114.724 115.700 -0.089 0.000 2.368 194 S HA -0.128 4.343 4.470 0.001 0.000 0.224 194 S C 0.442 175.058 174.600 0.028 0.000 1.029 194 S CA 1.316 59.439 58.200 -0.128 0.000 0.988 194 S CB -0.295 62.700 63.200 -0.343 0.000 0.838 194 S HN 0.485 nan 8.310 nan 0.000 0.462 195 H N 0.691 119.706 119.070 -0.091 0.000 2.412 195 H HA 0.675 5.231 4.556 0.000 0.000 0.239 195 H C -0.150 175.154 175.328 -0.040 0.000 1.388 195 H CA -1.107 54.889 56.048 -0.088 0.000 1.148 195 H CB -0.835 28.826 29.762 -0.169 0.000 1.637 195 H HN 0.257 nan 8.280 nan 0.000 0.542 196 A N 0.729 123.596 122.820 0.078 0.000 2.354 196 A HA 0.587 4.908 4.320 0.001 0.000 0.269 196 A C 1.271 178.882 177.584 0.046 0.000 1.109 196 A CA 0.034 52.098 52.037 0.045 0.000 0.800 196 A CB 0.477 19.412 19.000 -0.109 0.000 1.045 196 A HN 0.563 nan 8.150 nan 0.000 0.489 197 A N 1.515 124.419 122.820 0.139 0.000 2.238 197 A HA 0.481 4.802 4.320 0.001 0.000 0.208 197 A C 0.360 178.136 177.584 0.320 0.000 1.177 197 A CA 1.075 53.228 52.037 0.193 0.000 0.804 197 A CB -0.764 18.348 19.000 0.185 0.000 0.823 197 A HN 1.617 nan 8.150 nan 0.000 0.482 198 F N -5.146 114.863 119.950 0.099 0.000 3.461 198 F HA 0.721 5.248 4.527 0.001 0.000 0.328 198 F C 0.093 175.958 175.800 0.109 0.000 1.160 198 F CA -0.612 57.426 58.000 0.063 0.000 0.879 198 F CB 0.218 39.230 39.000 0.020 0.000 1.559 198 F HN 0.266 nan 8.300 nan 0.000 0.510 199 G N -0.005 108.825 108.800 0.050 0.000 2.500 199 G HA2 0.485 4.445 3.960 0.001 0.000 0.299 199 G HA3 0.485 4.445 3.960 0.001 0.000 0.299 199 G C -1.869 172.943 174.900 -0.146 0.000 1.242 199 G CA -0.703 44.310 45.100 -0.145 0.000 0.859 199 G HN 0.690 nan 8.290 nan 0.000 0.481 200 L N 0.840 121.999 121.223 -0.106 0.000 2.435 200 L HA 0.459 4.799 4.340 0.001 0.000 0.258 200 L C 1.947 178.814 176.870 -0.006 0.000 1.257 200 L CA 1.534 56.335 54.840 -0.066 0.000 0.823 200 L CB -0.065 42.001 42.059 0.012 0.000 1.111 200 L HN 2.117 nan 8.230 nan 0.000 0.543 201 A N 0.629 123.451 122.820 0.005 0.000 2.415 201 A HA -0.237 4.083 4.320 0.001 0.000 0.292 201 A C 0.642 178.236 177.584 0.016 0.000 1.452 201 A CA 1.260 53.304 52.037 0.013 0.000 0.750 201 A CB -1.576 17.430 19.000 0.010 0.000 1.099 201 A HN 0.801 nan 8.150 nan 0.000 0.391 202 D N -1.599 118.812 120.400 0.018 0.000 2.760 202 D HA 0.298 4.939 4.640 0.001 0.000 0.285 202 D C 0.779 177.062 176.300 -0.028 0.000 1.178 202 D CA 1.953 55.954 54.000 0.003 0.000 1.031 202 D CB 0.543 41.361 40.800 0.030 0.000 1.544 202 D HN 1.003 nan 8.370 nan 0.000 0.468 203 T N -2.190 112.356 114.554 -0.013 0.000 2.700 203 T HA 0.205 4.556 4.350 0.001 0.000 0.307 203 T C 1.065 175.801 174.700 0.060 0.000 1.580 203 T CA -0.195 61.896 62.100 -0.015 0.000 0.992 203 T CB 1.143 69.943 68.868 -0.114 0.000 1.577 203 T HN -0.158 nan 8.240 nan 0.000 0.496 204 V N -1.499 118.472 119.914 0.094 0.000 2.660 204 V HA -0.128 3.992 4.120 0.001 0.000 0.257 204 V C 1.899 178.155 176.094 0.269 0.000 1.088 204 V CA 1.578 63.984 62.300 0.178 0.000 1.106 204 V CB -1.668 30.282 31.823 0.212 0.000 0.686 204 V HN 0.796 nan 8.190 nan 0.000 0.481 205 Y N 1.968 122.300 120.300 0.055 0.000 2.113 205 Y HA -0.016 4.535 4.550 0.000 0.000 0.269 205 Y C 2.748 178.784 175.900 0.227 0.000 1.098 205 Y CA 2.290 60.452 58.100 0.102 0.000 1.083 205 Y CB -0.964 37.261 38.460 -0.392 0.000 0.997 205 Y HN 0.183 nan 8.280 nan 0.000 0.476 206 A N 0.275 123.276 122.820 0.301 0.000 1.954 206 A HA -0.330 3.990 4.320 0.001 0.000 0.222 206 A C 2.365 179.991 177.584 0.070 0.000 1.199 206 A CA 2.449 54.614 52.037 0.214 0.000 0.657 206 A CB -1.905 17.165 19.000 0.117 0.000 0.823 206 A HN 0.727 nan 8.150 nan 0.000 0.463 207 G N -1.268 107.612 108.800 0.133 0.000 2.404 207 G HA2 0.114 4.074 3.960 0.001 0.000 0.214 207 G HA3 0.114 4.074 3.960 0.001 0.000 0.214 207 G C 1.617 176.667 174.900 0.251 0.000 1.189 207 G CA 1.173 46.367 45.100 0.157 0.000 0.789 207 G HN 1.028 nan 8.290 nan 0.000 0.533 208 A N -0.634 122.384 122.820 0.330 0.000 2.235 208 A HA 0.343 4.663 4.320 0.001 0.000 0.208 208 A C 1.776 179.615 177.584 0.425 0.000 1.172 208 A CA 0.692 52.993 52.037 0.439 0.000 0.786 208 A CB -0.339 19.002 19.000 0.568 0.000 0.804 208 A HN 0.377 nan 8.150 nan 0.000 0.479 209 F N -1.753 118.311 119.950 0.189 0.000 2.622 209 F HA 0.225 4.752 4.527 0.001 0.000 0.288 209 F C 1.483 177.537 175.800 0.423 0.000 1.120 209 F CA 0.212 58.317 58.000 0.176 0.000 1.423 209 F CB 0.159 39.210 39.000 0.085 0.000 1.127 209 F HN 0.245 nan 8.300 nan 0.000 0.588 210 Y N -1.009 119.237 120.300 -0.090 0.000 2.301 210 Y HA 0.107 4.657 4.550 0.000 0.000 0.295 210 Y C 2.075 177.869 175.900 -0.176 0.000 1.126 210 Y CA 0.552 58.502 58.100 -0.251 0.000 1.154 210 Y CB -1.066 37.287 38.460 -0.178 0.000 1.075 210 Y HN -0.062 nan 8.280 nan 0.000 0.534 211 M N -0.133 119.493 119.600 0.043 0.000 2.748 211 M HA 0.079 4.559 4.480 0.001 0.000 0.241 211 M C 1.306 177.251 176.300 -0.592 0.000 1.080 211 M CA 0.471 55.641 55.300 -0.216 0.000 1.068 211 M CB -0.649 31.883 32.600 -0.114 0.000 1.536 211 M HN 0.247 nan 8.290 nan 0.000 0.540 212 A N -2.439 120.238 122.820 -0.238 0.000 1.949 212 A HA 0.145 4.465 4.320 0.001 0.000 0.200 212 A C 1.906 179.553 177.584 0.105 0.000 1.832 212 A CA 0.513 52.440 52.037 -0.183 0.000 1.004 212 A CB -0.362 18.644 19.000 0.010 0.000 1.102 212 A HN 0.277 nan 8.150 nan 0.000 0.595 213 T N 0.464 115.061 114.554 0.072 0.000 2.746 213 T HA -0.025 4.325 4.350 0.001 0.000 0.267 213 T C 1.900 176.761 174.700 0.268 0.000 1.039 213 T CA 1.732 63.945 62.100 0.189 0.000 1.142 213 T CB -0.570 68.314 68.868 0.028 0.000 0.866 213 T HN 0.542 nan 8.240 nan 0.000 0.444 214 G N 0.060 108.934 108.800 0.122 0.000 2.418 214 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 214 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 214 G C 1.343 176.313 174.900 0.116 0.000 1.158 214 G CA 0.192 45.361 45.100 0.115 0.000 0.771 214 G HN 0.480 nan 8.290 nan 0.000 0.545 215 F N 0.159 120.126 119.950 0.029 0.000 2.293 215 F HA -0.036 4.491 4.527 0.000 0.000 0.300 215 F C 2.497 178.551 175.800 0.422 0.000 1.086 215 F CA 1.237 59.280 58.000 0.072 0.000 1.375 215 F CB 0.108 38.943 39.000 -0.275 0.000 1.045 215 F HN 0.242 nan 8.300 nan 0.000 0.516 216 H N -0.418 119.025 119.070 0.622 0.000 2.462 216 H HA -0.041 4.515 4.556 0.001 0.000 0.292 216 H C 2.233 177.826 175.328 0.441 0.000 1.049 216 H CA 1.283 57.698 56.048 0.612 0.000 1.334 216 H CB -0.263 29.785 29.762 0.477 0.000 1.404 216 H HN 0.349 nan 8.280 nan 0.000 0.544 217 G N 0.008 109.044 108.800 0.393 0.000 2.422 217 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 217 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 217 G C 1.911 176.911 174.900 0.166 0.000 1.140 217 G CA 0.716 45.956 45.100 0.232 0.000 0.775 217 G HN 0.513 nan 8.290 nan 0.000 0.545 218 A N 0.799 123.717 122.820 0.163 0.000 1.855 218 A HA -0.012 4.308 4.320 0.001 0.000 0.215 218 A C 2.071 179.735 177.584 0.133 0.000 1.191 218 A CA 1.773 53.865 52.037 0.091 0.000 0.613 218 A CB -0.792 18.212 19.000 0.007 0.000 0.829 218 A HN 0.443 nan 8.150 nan 0.000 0.442 219 H N -1.517 117.737 119.070 0.306 0.000 2.457 219 H HA -0.057 4.499 4.556 0.001 0.000 0.297 219 H C 1.968 177.471 175.328 0.291 0.000 1.092 219 H CA 1.411 57.675 56.048 0.361 0.000 1.309 219 H CB -0.038 29.953 29.762 0.381 0.000 1.382 219 H HN 0.256 nan 8.280 nan 0.000 0.535 220 V N 0.250 120.282 119.914 0.196 0.000 2.379 220 V HA -0.148 3.972 4.120 0.001 0.000 0.245 220 V C 2.011 178.326 176.094 0.369 0.000 1.044 220 V CA 1.420 63.822 62.300 0.170 0.000 1.036 220 V CB -0.198 31.687 31.823 0.104 0.000 0.664 220 V HN 0.435 nan 8.190 nan 0.000 0.453 221 I N -0.672 120.060 120.570 0.271 0.000 2.830 221 I HA -0.133 4.038 4.170 0.001 0.000 0.263 221 I C 1.922 178.178 176.117 0.231 0.000 1.230 221 I CA 1.219 62.651 61.300 0.220 0.000 1.480 221 I CB 0.040 38.117 38.000 0.128 0.000 1.095 221 I HN 0.302 nan 8.210 nan 0.000 0.455 222 I N -0.038 120.705 120.570 0.287 0.000 2.585 222 I HA -0.051 4.120 4.170 0.001 0.000 0.254 222 I C 2.530 178.846 176.117 0.332 0.000 1.129 222 I CA 0.979 62.438 61.300 0.264 0.000 1.455 222 I CB -0.401 37.761 38.000 0.270 0.000 1.111 222 I HN 0.148 nan 8.210 nan 0.000 0.433 223 G N 0.436 109.604 108.800 0.613 0.000 2.448 223 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 223 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 223 G C 1.751 176.974 174.900 0.538 0.000 1.135 223 G CA 1.291 46.882 45.100 0.818 0.000 0.784 223 G HN 0.423 nan 8.290 nan 0.000 0.543 224 T N 0.154 114.979 114.554 0.451 0.000 2.770 224 T HA -0.025 4.325 4.350 0.001 0.000 0.263 224 T C 2.281 177.047 174.700 0.110 0.000 1.039 224 T CA 0.819 62.977 62.100 0.096 0.000 1.142 224 T CB -0.169 68.787 68.868 0.146 0.000 0.868 224 T HN 0.028 nan 8.240 nan 0.000 0.435 225 I N 0.806 121.479 120.570 0.172 0.000 2.264 225 I HA -0.038 4.132 4.170 0.001 0.000 0.248 225 I C 2.280 178.543 176.117 0.244 0.000 1.111 225 I CA 0.949 62.360 61.300 0.186 0.000 1.382 225 I CB -1.481 36.606 38.000 0.145 0.000 1.060 225 I HN 0.187 nan 8.210 nan 0.000 0.418 226 F N 1.516 121.459 119.950 -0.012 0.000 2.206 226 F HA -0.085 4.442 4.527 0.001 0.000 0.298 226 F C 2.309 178.057 175.800 -0.088 0.000 1.090 226 F CA 1.163 59.096 58.000 -0.113 0.000 1.323 226 F CB -0.648 38.222 39.000 -0.217 0.000 1.028 226 F HN -0.048 nan 8.300 nan 0.000 0.492 227 L N -1.459 119.734 121.223 -0.049 0.000 2.056 227 L HA -0.224 4.117 4.340 0.001 0.000 0.207 227 L C 2.501 179.297 176.870 -0.123 0.000 1.078 227 L CA 1.322 56.039 54.840 -0.205 0.000 0.749 227 L CB -0.813 41.058 42.059 -0.314 0.000 0.901 227 L HN 0.102 nan 8.230 nan 0.000 0.433 228 F N -0.162 119.705 119.950 -0.139 0.000 2.134 228 F HA -0.222 4.306 4.527 0.000 0.000 0.299 228 F C 2.277 178.029 175.800 -0.081 0.000 1.097 228 F CA 1.268 59.205 58.000 -0.106 0.000 1.264 228 F CB 0.013 38.979 39.000 -0.056 0.000 1.001 228 F HN -0.264 nan 8.300 nan 0.000 0.479 229 V N -0.584 119.305 119.914 -0.041 0.000 2.490 229 V HA -0.352 3.768 4.120 0.001 0.000 0.250 229 V C 2.308 178.281 176.094 -0.201 0.000 1.061 229 V CA 1.822 64.057 62.300 -0.107 0.000 1.064 229 V CB -0.789 31.055 31.823 0.035 0.000 0.670 229 V HN 0.592 nan 8.190 nan 0.000 0.461 230 C N -0.920 118.247 119.300 -0.222 0.000 2.468 230 C HA 0.027 4.487 4.460 0.001 0.000 0.277 230 C C 2.460 177.205 174.990 -0.408 0.000 1.400 230 C CA 0.346 59.179 59.018 -0.308 0.000 1.770 230 C CB -0.843 26.667 27.740 -0.384 0.000 1.905 230 C HN 0.605 nan 8.230 nan 0.000 0.519 231 L N 1.043 122.004 121.223 -0.437 0.000 1.993 231 L HA 0.061 4.402 4.340 0.001 0.000 0.206 231 L C 2.282 178.905 176.870 -0.412 0.000 1.074 231 L CA 1.779 56.358 54.840 -0.435 0.000 0.746 231 L CB -0.696 41.102 42.059 -0.434 0.000 0.896 231 L HN 0.230 nan 8.230 nan 0.000 0.435 232 I N -0.439 119.792 120.570 -0.566 0.000 2.264 232 I HA -0.331 3.840 4.170 0.001 0.000 0.248 232 I C 2.794 178.760 176.117 -0.252 0.000 1.111 232 I CA 1.531 62.578 61.300 -0.422 0.000 1.382 232 I CB -0.196 37.501 38.000 -0.506 0.000 1.060 232 I HN 0.385 nan 8.210 nan 0.000 0.418 233 R N 0.577 120.930 120.500 -0.243 0.000 2.073 233 R HA -0.177 4.163 4.340 0.001 0.000 0.229 233 R C 2.271 178.487 176.300 -0.141 0.000 1.120 233 R CA 1.287 57.290 56.100 -0.161 0.000 0.967 233 R CB -0.185 30.029 30.300 -0.143 0.000 0.862 233 R HN 0.227 nan 8.270 nan 0.000 0.436 234 L N 0.903 122.011 121.223 -0.192 0.000 2.291 234 L HA -0.012 4.328 4.340 0.001 0.000 0.214 234 L C 1.480 178.292 176.870 -0.097 0.000 1.120 234 L CA 0.926 55.673 54.840 -0.154 0.000 0.799 234 L CB -0.132 41.760 42.059 -0.278 0.000 0.925 234 L HN 0.198 nan 8.230 nan 0.000 0.446 235 L N -0.338 120.810 121.223 -0.125 0.000 2.762 235 L HA -0.026 4.314 4.340 0.001 0.000 0.250 235 L C 0.852 177.688 176.870 -0.056 0.000 1.160 235 L CA 1.049 55.836 54.840 -0.088 0.000 0.951 235 L CB -0.804 41.186 42.059 -0.114 0.000 1.148 235 L HN 0.169 nan 8.230 nan 0.000 0.424 236 K N -1.138 119.235 120.400 -0.044 0.000 2.895 236 K HA 0.308 4.628 4.320 0.001 0.000 0.200 236 K C 0.840 177.435 176.600 -0.008 0.000 1.133 236 K CA 0.288 56.559 56.287 -0.026 0.000 1.060 236 K CB 0.716 33.197 32.500 -0.032 0.000 0.735 236 K HN 0.091 nan 8.250 nan 0.000 0.451 237 G N 2.110 110.914 108.800 0.007 0.000 2.321 237 G HA2 -0.326 3.634 3.960 0.001 0.000 0.287 237 G HA3 -0.326 3.634 3.960 0.001 0.000 0.287 237 G C 0.808 175.730 174.900 0.036 0.000 1.018 237 G CA 0.548 45.664 45.100 0.027 0.000 0.855 237 G HN 0.371 nan 8.290 nan 0.000 0.507 238 Q N -1.545 118.276 119.800 0.034 0.000 2.083 238 Q HA 0.097 4.438 4.340 0.001 0.000 0.198 238 Q C 1.734 177.778 176.000 0.074 0.000 0.969 238 Q CA 1.174 56.995 55.803 0.030 0.000 0.838 238 Q CB 0.031 28.765 28.738 -0.007 0.000 0.900 238 Q HN 0.711 nan 8.270 nan 0.000 0.436 239 M N -0.514 119.173 119.600 0.145 0.000 2.513 239 M HA 0.183 4.664 4.480 0.001 0.000 0.250 239 M C 0.035 176.535 176.300 0.334 0.000 1.145 239 M CA -0.099 55.344 55.300 0.239 0.000 0.948 239 M CB 1.665 34.406 32.600 0.236 0.000 1.405 239 M HN -0.049 nan 8.290 nan 0.000 0.546 240 T N -3.271 111.486 114.554 0.337 0.000 2.883 240 T HA 0.370 4.721 4.350 0.001 0.000 0.301 240 T C 0.134 174.833 174.700 -0.002 0.000 1.158 240 T CA -0.981 61.167 62.100 0.081 0.000 1.007 240 T CB 1.340 70.198 68.868 -0.017 0.000 1.186 240 T HN 0.610 nan 8.240 nan 0.000 0.499 241 Q N 0.378 119.999 119.800 -0.300 0.000 2.096 241 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 241 Q C 1.537 177.309 176.000 -0.379 0.000 0.982 241 Q CA 1.398 57.005 55.803 -0.326 0.000 0.850 241 Q CB -0.163 28.382 28.738 -0.322 0.000 0.901 241 Q HN 0.574 nan 8.270 nan 0.000 0.422 242 K N 0.158 120.417 120.400 -0.235 0.000 2.505 242 K HA 0.066 4.387 4.320 0.001 0.000 0.192 242 K C -0.026 176.498 176.600 -0.127 0.000 1.025 242 K CA 0.186 56.379 56.287 -0.157 0.000 1.086 242 K CB 0.412 32.864 32.500 -0.080 0.000 0.840 242 K HN 0.113 nan 8.250 nan 0.000 0.514 243 Q N 0.418 120.100 119.800 -0.198 0.000 2.643 243 Q HA 0.037 4.377 4.340 0.001 0.000 0.225 243 Q C -1.662 174.407 176.000 0.115 0.000 0.786 243 Q CA -0.254 55.556 55.803 0.011 0.000 0.953 243 Q CB 0.856 29.627 28.738 0.055 0.000 1.517 243 Q HN 0.364 nan 8.270 nan 0.000 0.457 244 H N 0.841 119.978 119.070 0.111 0.000 3.407 244 H HA 0.185 4.742 4.556 0.001 0.000 0.222 244 H C 0.317 175.666 175.328 0.034 0.000 1.357 244 H CA -0.454 55.637 56.048 0.072 0.000 1.145 244 H CB -1.134 28.646 29.762 0.030 0.000 2.622 244 H HN 0.233 nan 8.280 nan 0.000 0.556 245 V N 1.062 121.085 119.914 0.181 0.000 2.220 245 V HA -0.290 3.830 4.120 0.001 0.000 0.250 245 V C 2.798 178.856 176.094 -0.059 0.000 1.056 245 V CA 2.842 65.160 62.300 0.030 0.000 1.016 245 V CB -0.939 30.898 31.823 0.024 0.000 0.639 245 V HN 0.706 nan 8.190 nan 0.000 0.446 246 G N -1.052 107.742 108.800 -0.011 0.000 2.503 246 G HA2 -0.341 3.619 3.960 0.001 0.000 0.221 246 G HA3 -0.341 3.619 3.960 0.001 0.000 0.221 246 G C 1.508 176.315 174.900 -0.155 0.000 1.131 246 G CA 1.272 46.355 45.100 -0.028 0.000 0.756 246 G HN 0.465 nan 8.290 nan 0.000 0.572 247 F N 1.428 121.206 119.950 -0.287 0.000 2.098 247 F HA 0.084 4.611 4.527 0.001 0.000 0.294 247 F C 2.379 177.997 175.800 -0.304 0.000 1.107 247 F CA 1.496 59.288 58.000 -0.347 0.000 1.234 247 F CB -0.863 37.940 39.000 -0.329 0.000 1.002 247 F HN 0.338 nan 8.300 nan 0.000 0.472 248 E N 0.278 120.248 120.200 -0.383 0.000 2.033 248 E HA -0.262 4.089 4.350 0.001 0.000 0.199 248 E C 2.287 178.733 176.600 -0.257 0.000 1.011 248 E CA 1.507 57.670 56.400 -0.395 0.000 0.815 248 E CB -0.393 29.128 29.700 -0.299 0.000 0.755 248 E HN 0.411 nan 8.360 nan 0.000 0.451 249 A N 1.242 123.896 122.820 -0.277 0.000 1.883 249 A HA -0.190 4.130 4.320 0.001 0.000 0.217 249 A C 2.443 179.772 177.584 -0.425 0.000 1.186 249 A CA 2.311 54.082 52.037 -0.443 0.000 0.624 249 A CB -1.004 17.550 19.000 -0.742 0.000 0.822 249 A HN 0.451 nan 8.150 nan 0.000 0.444 250 A N -0.388 121.967 122.820 -0.774 0.000 1.948 250 A HA 0.086 4.407 4.320 0.001 0.000 0.220 250 A C 2.471 179.972 177.584 -0.138 0.000 1.177 250 A CA 2.426 53.773 52.037 -1.151 0.000 0.636 250 A CB -0.968 17.151 19.000 -1.467 0.000 0.815 250 A HN 1.065 nan 8.150 nan 0.000 0.449 251 A N -1.473 121.309 122.820 -0.064 0.000 1.832 251 A HA -0.111 4.210 4.320 0.001 0.000 0.214 251 A C 2.017 179.756 177.584 0.259 0.000 1.204 251 A CA 1.333 53.428 52.037 0.096 0.000 0.606 251 A CB -1.091 17.752 19.000 -0.262 0.000 0.849 251 A HN 0.813 nan 8.150 nan 0.000 0.445 252 W N -0.054 121.204 121.300 -0.071 0.000 2.321 252 W HA -0.264 4.397 4.660 0.001 0.000 0.285 252 W C 1.857 178.562 176.519 0.311 0.000 1.213 252 W CA 1.737 59.075 57.345 -0.011 0.000 1.205 252 W CB -0.723 28.761 29.460 0.040 0.000 1.134 252 W HN 0.571 nan 8.180 nan 0.000 0.549 253 Y N -0.863 119.852 120.300 0.692 0.000 2.176 253 Y HA -0.202 4.349 4.550 0.001 0.000 0.291 253 Y C 2.721 179.020 175.900 0.664 0.000 1.122 253 Y CA 2.486 61.013 58.100 0.711 0.000 1.128 253 Y CB -1.425 37.553 38.460 0.863 0.000 1.005 253 Y HN -0.036 nan 8.280 nan 0.000 0.509 254 W N 1.395 123.089 121.300 0.656 0.000 2.331 254 W HA -0.280 4.381 4.660 0.001 0.000 0.291 254 W C 1.761 178.435 176.519 0.258 0.000 1.214 254 W CA 2.306 59.910 57.345 0.433 0.000 1.228 254 W CB -0.436 29.226 29.460 0.336 0.000 1.135 254 W HN 0.403 nan 8.180 nan 0.000 0.537 255 H N -1.194 118.007 119.070 0.218 0.000 2.389 255 H HA -0.191 4.366 4.556 0.001 0.000 0.299 255 H C 2.113 177.409 175.328 -0.053 0.000 1.081 255 H CA 1.726 57.790 56.048 0.027 0.000 1.345 255 H CB -0.789 28.982 29.762 0.015 0.000 1.393 255 H HN 0.198 nan 8.280 nan 0.000 0.520 256 F N 1.605 121.576 119.950 0.035 0.000 2.075 256 F HA -0.191 4.337 4.527 0.001 0.000 0.297 256 F C 2.266 177.906 175.800 -0.267 0.000 1.113 256 F CA 0.954 58.880 58.000 -0.122 0.000 1.218 256 F CB -0.753 38.130 39.000 -0.194 0.000 0.984 256 F HN -0.204 nan 8.300 nan 0.000 0.472 257 V N 0.541 120.177 119.914 -0.463 0.000 2.688 257 V HA -0.271 3.849 4.120 0.001 0.000 0.256 257 V C 1.972 177.735 176.094 -0.551 0.000 1.084 257 V CA 2.255 64.183 62.300 -0.620 0.000 1.103 257 V CB -0.713 30.858 31.823 -0.420 0.000 0.688 257 V HN 0.433 nan 8.190 nan 0.000 0.480 258 D N -0.876 119.215 120.400 -0.515 0.000 2.216 258 D HA -0.028 4.612 4.640 0.001 0.000 0.208 258 D C 2.129 178.324 176.300 -0.175 0.000 0.960 258 D CA 0.747 54.512 54.000 -0.392 0.000 0.861 258 D CB 0.345 40.868 40.800 -0.462 0.000 0.985 258 D HN 0.252 nan 8.370 nan 0.000 0.493 259 V N 0.484 120.283 119.914 -0.192 0.000 2.343 259 V HA -0.175 3.946 4.120 0.001 0.000 0.247 259 V C 2.572 178.657 176.094 -0.015 0.000 1.051 259 V CA 0.923 63.186 62.300 -0.062 0.000 1.036 259 V CB -0.162 31.626 31.823 -0.059 0.000 0.654 259 V HN 0.057 nan 8.190 nan 0.000 0.451 260 V N -0.509 119.228 119.914 -0.296 0.000 2.828 260 V HA -0.275 3.845 4.120 0.001 0.000 0.260 260 V C 1.927 178.002 176.094 -0.032 0.000 1.101 260 V CA 2.042 64.173 62.300 -0.281 0.000 1.123 260 V CB -0.550 30.839 31.823 -0.723 0.000 0.704 260 V HN 0.795 nan 8.190 nan 0.000 0.493 261 W N -0.371 120.806 121.300 -0.206 0.000 2.494 261 W HA -0.035 4.625 4.660 0.000 0.000 0.286 261 W C 1.968 178.418 176.519 -0.115 0.000 1.218 261 W CA 0.666 57.820 57.345 -0.319 0.000 1.313 261 W CB -0.011 29.216 29.460 -0.388 0.000 1.105 261 W HN 0.215 nan 8.180 nan 0.000 0.561 262 L N 0.193 121.404 121.223 -0.020 0.000 2.081 262 L HA -0.285 4.056 4.340 0.001 0.000 0.212 262 L C 2.384 179.094 176.870 -0.266 0.000 1.080 262 L CA 1.636 56.407 54.840 -0.115 0.000 0.754 262 L CB -1.079 40.923 42.059 -0.095 0.000 0.893 262 L HN -0.076 nan 8.230 nan 0.000 0.433 263 F N -0.432 119.328 119.950 -0.317 0.000 2.128 263 F HA -0.127 4.401 4.527 0.001 0.000 0.295 263 F C 2.295 177.830 175.800 -0.442 0.000 1.100 263 F CA 0.862 58.632 58.000 -0.384 0.000 1.260 263 F CB -0.540 38.151 39.000 -0.515 0.000 1.009 263 F HN -0.102 nan 8.300 nan 0.000 0.476 264 L N -1.281 119.742 121.223 -0.333 0.000 2.456 264 L HA -0.194 4.146 4.340 0.001 0.000 0.224 264 L C 2.010 178.223 176.870 -1.095 0.000 1.148 264 L CA 0.689 55.169 54.840 -0.599 0.000 0.825 264 L CB -0.425 41.278 42.059 -0.592 0.000 0.937 264 L HN 0.182 nan 8.230 nan 0.000 0.450 265 F N -0.946 118.313 119.950 -1.151 0.000 2.419 265 F HA 0.028 4.555 4.527 0.000 0.000 0.283 265 F C 2.014 177.627 175.800 -0.313 0.000 1.044 265 F CA 0.759 58.243 58.000 -0.860 0.000 1.376 265 F CB -0.229 38.275 39.000 -0.827 0.000 1.131 265 F HN -0.296 nan 8.300 nan 0.000 0.585 266 V N -0.223 119.471 119.914 -0.365 0.000 2.270 266 V HA -0.212 3.909 4.120 0.001 0.000 0.245 266 V C 2.257 178.258 176.094 -0.155 0.000 1.043 266 V CA 1.756 63.869 62.300 -0.313 0.000 1.014 266 V CB -0.646 30.994 31.823 -0.305 0.000 0.645 266 V HN 0.213 nan 8.190 nan 0.000 0.447 267 V N -0.358 119.463 119.914 -0.155 0.000 2.249 267 V HA -0.154 3.966 4.120 0.001 0.000 0.239 267 V C 2.152 178.209 176.094 -0.063 0.000 1.038 267 V CA 2.035 64.302 62.300 -0.054 0.000 1.005 267 V CB -0.346 31.403 31.823 -0.122 0.000 0.646 267 V HN 0.364 nan 8.190 nan 0.000 0.455 268 I N -0.739 119.673 120.570 -0.263 0.000 2.286 268 I HA -0.235 3.935 4.170 0.001 0.000 0.248 268 I C 2.117 178.354 176.117 0.199 0.000 1.115 268 I CA 1.683 62.810 61.300 -0.289 0.000 1.392 268 I CB -0.286 37.409 38.000 -0.508 0.000 1.065 268 I HN 0.372 nan 8.210 nan 0.000 0.418 269 Y N -0.497 119.803 120.300 0.000 0.000 2.482 269 Y HA 0.168 4.719 4.550 0.000 0.000 0.270 269 Y C 1.703 177.616 175.900 0.022 0.000 1.152 269 Y CA -0.157 57.983 58.100 0.067 0.000 1.292 269 Y CB 0.017 38.554 38.460 0.128 0.000 1.070 269 Y HN 0.036 nan 8.280 nan 0.000 0.528 270 I N -2.721 117.928 120.570 0.132 0.000 4.701 270 I HA -0.055 4.115 4.170 0.001 0.000 0.247 270 I C 1.992 178.227 176.117 0.197 0.000 0.922 270 I CA 0.035 61.378 61.300 0.071 0.000 2.200 270 I CB -1.351 36.615 38.000 -0.057 0.000 1.517 270 I HN 0.158 nan 8.210 nan 0.000 0.478 271 W N 3.123 124.408 121.300 -0.025 0.000 2.276 271 W HA -0.197 4.463 4.660 0.001 0.000 0.307 271 W C 1.493 178.061 176.519 0.082 0.000 1.240 271 W CA 1.824 59.166 57.345 -0.005 0.000 1.249 271 W CB -1.147 28.291 29.460 -0.037 0.000 1.140 271 W HN 0.296 nan 8.180 nan 0.000 0.519 272 G N 2.204 111.224 108.800 0.367 0.000 3.397 272 G HA2 0.108 4.068 3.960 0.001 0.000 0.248 272 G HA3 0.108 4.068 3.960 0.001 0.000 0.248 272 G C 0.704 175.967 174.900 0.605 0.000 1.284 272 G CA -0.603 44.788 45.100 0.485 0.000 1.570 272 G HN 0.161 nan 8.290 nan 0.000 0.587 273 R N 0.000 120.751 120.500 0.418 0.000 2.786 273 R HA 0.000 4.340 4.340 0.001 0.000 0.208 273 R CA 0.000 56.269 56.100 0.281 0.000 0.921 273 R CB 0.000 30.412 30.300 0.186 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535