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 3l6r_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQYDISFADV EKAHINIRDS IHLTPVLTSS ILNQLTGRNL FFKCELFQKT DATA SEQUENCE GSFXIRGALN AVRSLVXXXX XXXPKAVVTH SSGNHGQALT YAAKLEGIPA DATA SEQUENCE YIVVPQTAPD CKKLAIQAYG ASIVYCEPSD ESRENVAKRV TEETEGIXVH DATA SEQUENCE PNQEPAVIAG QGTIALEVLN QVPLVDALVV PVGGGGXLAG IAITVKALKP DATA SEQUENCE SVKVYAAEPS NADDCYQSKL KGKLXPNLYP PETIADGVKS SIGLNTWPII DATA SEQUENCE RDLVDDIFTV TEDEIKCATQ LVWERXKLLI EPTAGVGVAA VLSQHFQTVS DATA SEQUENCE PEVKNICIVL SGGNVDLTSS ITWVKQA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.363 177.584 -0.368 0.000 1.274 3 A CA 0.000 51.876 52.037 -0.269 0.000 0.836 3 A CB 0.000 18.904 19.000 -0.161 0.000 0.831 4 Q N -0.294 119.214 119.800 -0.488 0.000 2.330 4 Q HA 0.704 5.037 4.340 -0.012 0.000 0.269 4 Q C -1.611 174.078 176.000 -0.520 0.000 1.022 4 Q CA -0.376 55.207 55.803 -0.367 0.000 0.796 4 Q CB 1.981 30.614 28.738 -0.176 0.000 1.271 4 Q HN 0.586 nan 8.270 nan 0.000 0.450 5 Y N -0.204 120.085 120.300 -0.019 0.000 2.730 5 Y HA 0.231 4.781 4.550 0.000 0.000 0.325 5 Y C 0.855 176.748 175.900 -0.011 0.000 1.132 5 Y CA -0.956 57.131 58.100 -0.023 0.000 1.206 5 Y CB 1.009 39.451 38.460 -0.029 0.000 1.390 5 Y HN 0.576 nan 8.280 nan 0.000 0.555 6 D N 0.652 121.151 120.400 0.166 0.000 2.348 6 D HA 0.018 4.651 4.640 -0.012 0.000 0.216 6 D C 0.046 176.389 176.300 0.071 0.000 0.970 6 D CA 1.177 55.229 54.000 0.086 0.000 0.889 6 D CB -0.048 40.789 40.800 0.062 0.000 0.912 6 D HN 0.446 nan 8.370 nan 0.000 0.524 7 I N -2.975 117.650 120.570 0.092 0.000 3.042 7 I HA 0.516 4.679 4.170 -0.012 0.000 0.310 7 I C -0.432 175.745 176.117 0.100 0.000 1.117 7 I CA -1.022 60.321 61.300 0.071 0.000 1.003 7 I CB 2.468 40.496 38.000 0.046 0.000 1.228 7 I HN -0.249 nan 8.210 nan 0.000 0.443 8 S N 2.015 117.763 115.700 0.080 0.000 2.671 8 S HA 0.483 4.946 4.470 -0.012 0.000 0.299 8 S C 0.398 175.067 174.600 0.116 0.000 1.116 8 S CA -0.604 57.663 58.200 0.112 0.000 0.912 8 S CB 1.479 64.736 63.200 0.095 0.000 1.130 8 S HN 0.835 nan 8.310 nan 0.000 0.501 9 F N 1.804 121.767 119.950 0.021 0.000 2.120 9 F HA -0.034 4.483 4.527 -0.016 0.000 0.300 9 F C 2.395 178.203 175.800 0.014 0.000 1.095 9 F CA 2.005 60.011 58.000 0.009 0.000 1.249 9 F CB -0.927 38.076 39.000 0.005 0.000 0.995 9 F HN 0.778 nan 8.300 nan 0.000 0.480 10 A N 0.959 123.736 122.820 -0.072 0.000 1.940 10 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 10 A C 1.153 178.640 177.584 -0.162 0.000 1.176 10 A CA 0.731 52.673 52.037 -0.159 0.000 0.631 10 A CB -0.620 18.372 19.000 -0.013 0.000 0.814 10 A HN -0.108 nan 8.150 nan 0.000 0.446 11 D N 0.392 120.737 120.400 -0.091 0.000 2.149 11 D HA -0.092 4.541 4.640 -0.012 0.000 0.198 11 D C 1.647 177.888 176.300 -0.097 0.000 0.990 11 D CA 0.364 54.326 54.000 -0.065 0.000 0.839 11 D CB 0.074 40.862 40.800 -0.019 0.000 0.948 11 D HN 0.347 nan 8.370 nan 0.000 0.460 12 V N 1.249 121.067 119.914 -0.159 0.000 2.358 12 V HA -0.142 3.971 4.120 -0.012 0.000 0.246 12 V C 2.198 178.169 176.094 -0.205 0.000 1.047 12 V CA 1.008 63.209 62.300 -0.166 0.000 1.035 12 V CB -0.428 31.295 31.823 -0.167 0.000 0.658 12 V HN -0.159 nan 8.190 nan 0.000 0.452 13 E N -0.140 119.826 120.200 -0.390 0.000 2.085 13 E HA -0.235 4.108 4.350 -0.012 0.000 0.194 13 E C 2.682 179.227 176.600 -0.092 0.000 0.994 13 E CA 0.830 57.067 56.400 -0.271 0.000 0.801 13 E CB -0.058 29.422 29.700 -0.367 0.000 0.743 13 E HN 0.460 nan 8.360 nan 0.000 0.453 14 K N 1.058 121.399 120.400 -0.098 0.000 2.057 14 K HA -0.118 4.195 4.320 -0.012 0.000 0.207 14 K C 2.744 179.341 176.600 -0.005 0.000 1.049 14 K CA 0.630 56.892 56.287 -0.041 0.000 0.931 14 K CB 0.057 32.533 32.500 -0.041 0.000 0.714 14 K HN 0.217 nan 8.250 nan 0.000 0.440 15 A N 0.508 123.327 122.820 -0.000 0.000 1.908 15 A HA -0.205 4.108 4.320 -0.012 0.000 0.218 15 A C 1.914 179.555 177.584 0.095 0.000 1.181 15 A CA 1.286 53.343 52.037 0.034 0.000 0.627 15 A CB -1.072 17.944 19.000 0.027 0.000 0.818 15 A HN 0.228 nan 8.150 nan 0.000 0.445 16 H N -0.256 118.792 119.070 -0.036 0.000 2.321 16 H HA -0.180 4.369 4.556 -0.012 0.000 0.300 16 H C 1.430 176.751 175.328 -0.011 0.000 1.087 16 H CA 0.554 56.591 56.048 -0.019 0.000 1.319 16 H CB 0.356 30.101 29.762 -0.027 0.000 1.379 16 H HN -0.289 nan 8.280 nan 0.000 0.501 17 I N -1.322 119.252 120.570 0.007 0.000 2.264 17 I HA -0.446 3.651 4.170 -0.122 0.000 0.248 17 I C 0.937 177.031 176.117 -0.039 0.000 1.111 17 I CA 1.924 63.190 61.300 -0.057 0.000 1.382 17 I CB 0.353 38.334 38.000 -0.031 0.000 1.060 17 I HN -0.366 7.874 8.210 0.050 0.000 0.418 18 N N -1.423 117.273 118.700 -0.006 0.000 2.463 18 N HA -0.075 nan 4.740 nan 0.000 0.181 18 N C 2.246 177.758 175.510 0.004 0.000 1.078 18 N CA 1.597 54.645 53.050 -0.003 0.000 0.902 18 N CB 0.097 38.587 38.487 0.004 0.000 0.970 18 N HN -0.227 8.150 8.380 -0.005 0.000 0.451 19 I N -2.052 118.529 120.570 0.018 0.000 4.288 19 I HA 0.343 4.506 4.170 -0.012 0.000 0.331 19 I C 1.448 177.574 176.117 0.014 0.000 1.322 19 I CA 0.053 61.370 61.300 0.029 0.000 1.149 19 I CB -0.220 37.820 38.000 0.066 0.000 1.112 19 I HN -0.344 nan 8.210 nan 0.000 0.403 20 R N 1.890 122.370 120.500 -0.033 0.000 2.159 20 R HA -0.109 4.224 4.340 -0.012 0.000 0.237 20 R C 0.965 177.246 176.300 -0.031 0.000 1.131 20 R CA 1.412 57.468 56.100 -0.073 0.000 0.982 20 R CB -0.511 29.637 30.300 -0.253 0.000 0.868 20 R HN 0.309 nan 8.270 nan 0.000 0.453 21 D N 0.027 120.412 120.400 -0.025 0.000 2.349 21 D HA 0.005 4.638 4.640 -0.012 0.000 0.224 21 D C 0.626 176.928 176.300 0.004 0.000 1.029 21 D CA 0.139 54.135 54.000 -0.007 0.000 0.879 21 D CB 0.269 41.063 40.800 -0.010 0.000 0.906 21 D HN 0.248 nan 8.370 nan 0.000 0.528 22 S N -0.124 115.576 115.700 0.000 0.000 2.666 22 S HA 0.189 4.652 4.470 -0.012 0.000 0.239 22 S C 0.159 174.739 174.600 -0.032 0.000 1.031 22 S CA -0.372 57.828 58.200 -0.000 0.000 1.015 22 S CB 0.633 63.838 63.200 0.008 0.000 0.981 22 S HN -0.156 nan 8.310 nan 0.000 0.547 23 I N -1.317 119.229 120.570 -0.040 0.000 3.206 23 I HA 0.544 4.708 4.170 -0.012 0.000 0.313 23 I C -1.016 175.062 176.117 -0.066 0.000 1.103 23 I CA -0.808 60.434 61.300 -0.096 0.000 0.985 23 I CB 1.124 39.134 38.000 0.017 0.000 1.240 23 I HN -0.560 nan 8.210 nan 0.000 0.464 24 H N 2.722 121.845 119.070 0.089 0.000 2.487 24 H HA 0.367 4.916 4.556 -0.011 0.000 0.333 24 H C -0.662 174.731 175.328 0.109 0.000 1.114 24 H CA -0.814 55.289 56.048 0.090 0.000 1.310 24 H CB 2.130 31.952 29.762 0.099 0.000 1.462 24 H HN 0.429 nan 8.280 nan 0.000 0.516 25 L N 4.437 125.800 121.223 0.233 0.000 2.375 25 L HA 0.118 4.451 4.340 -0.012 0.000 0.276 25 L C 0.410 177.386 176.870 0.177 0.000 1.162 25 L CA -0.459 54.489 54.840 0.180 0.000 0.991 25 L CB -1.099 41.039 42.059 0.132 0.000 1.315 25 L HN 0.663 nan 8.230 nan 0.000 0.431 26 T N 3.874 118.550 114.554 0.203 0.000 2.898 26 T HA 0.447 4.790 4.350 -0.012 0.000 0.301 26 T C -2.336 172.477 174.700 0.190 0.000 1.049 26 T CA -1.232 61.000 62.100 0.221 0.000 1.095 26 T CB 0.485 69.498 68.868 0.241 0.000 0.976 26 T HN 0.511 nan 8.240 nan 0.000 0.539 27 P HA 0.111 nan 4.420 nan 0.000 0.276 27 P C -0.488 176.925 177.300 0.188 0.000 1.252 27 P CA -0.621 62.591 63.100 0.186 0.000 0.802 27 P CB 0.735 32.555 31.700 0.199 0.000 1.035 28 V N 1.921 121.940 119.914 0.176 0.000 2.370 28 V HA 0.235 4.348 4.120 -0.012 0.000 0.283 28 V C -0.896 175.340 176.094 0.236 0.000 1.023 28 V CA -0.927 61.498 62.300 0.208 0.000 0.857 28 V CB 0.254 32.196 31.823 0.199 0.000 0.985 28 V HN -0.016 nan 8.190 nan 0.000 0.443 29 L N 6.163 127.542 121.223 0.259 0.000 2.322 29 L HA 0.587 5.037 4.340 0.183 0.000 0.269 29 L C 0.407 177.442 176.870 0.275 0.000 1.012 29 L CA -0.475 54.499 54.840 0.224 0.000 0.815 29 L CB 2.029 44.194 42.059 0.177 0.000 1.295 29 L HN 0.471 8.874 8.230 0.288 0.000 0.438 30 T N -0.067 114.583 114.554 0.160 0.000 2.916 30 T HA 0.435 4.778 4.350 -0.012 0.000 0.292 30 T C -0.536 174.195 174.700 0.052 0.000 1.064 30 T CA -0.733 61.432 62.100 0.108 0.000 1.011 30 T CB 0.823 69.646 68.868 -0.075 0.000 1.152 30 T HN -0.435 nan 8.240 nan 0.000 0.510 31 S N 0.342 116.073 115.700 0.051 0.000 2.736 31 S HA 0.176 4.639 4.470 -0.012 0.000 0.285 31 S C 1.106 175.704 174.600 -0.003 0.000 1.163 31 S CA -0.574 57.624 58.200 -0.004 0.000 1.025 31 S CB 0.907 64.068 63.200 -0.065 0.000 1.030 31 S HN -0.032 nan 8.310 nan 0.000 0.486 32 S N 5.486 121.176 115.700 -0.016 0.000 2.423 32 S HA 0.195 4.658 4.470 -0.012 0.000 0.231 32 S C 1.324 175.917 174.600 -0.011 0.000 1.014 32 S CA 0.757 58.947 58.200 -0.017 0.000 0.965 32 S CB -0.045 63.147 63.200 -0.014 0.000 0.785 32 S HN 0.474 nan 8.310 nan 0.000 0.495 33 I N 1.471 122.034 120.570 -0.012 0.000 2.226 33 I HA -0.050 4.113 4.170 -0.012 0.000 0.245 33 I C 2.148 178.262 176.117 -0.005 0.000 1.100 33 I CA 0.879 62.173 61.300 -0.011 0.000 1.374 33 I CB -0.715 37.275 38.000 -0.017 0.000 1.057 33 I HN 0.218 nan 8.210 nan 0.000 0.413 34 L N 0.385 121.610 121.223 0.004 0.000 2.093 34 L HA -0.132 4.201 4.340 -0.012 0.000 0.208 34 L C 2.168 179.055 176.870 0.029 0.000 1.085 34 L CA 1.487 56.347 54.840 0.034 0.000 0.755 34 L CB -1.125 40.996 42.059 0.104 0.000 0.904 34 L HN 0.236 nan 8.230 nan 0.000 0.435 35 N N -0.402 118.307 118.700 0.015 0.000 2.104 35 N HA -0.198 4.535 4.740 -0.012 0.000 0.190 35 N C 1.849 177.355 175.510 -0.006 0.000 1.024 35 N CA 1.138 54.181 53.050 -0.011 0.000 0.853 35 N CB -0.223 38.244 38.487 -0.034 0.000 1.008 35 N HN 0.481 nan 8.380 nan 0.000 0.424 36 Q N 0.067 119.864 119.800 -0.004 0.000 2.119 36 Q HA 0.040 4.374 4.340 -0.012 0.000 0.201 36 Q C 2.081 178.081 176.000 -0.002 0.000 0.972 36 Q CA 0.733 56.535 55.803 -0.003 0.000 0.847 36 Q CB -0.091 28.645 28.738 -0.003 0.000 0.903 36 Q HN 0.350 nan 8.270 nan 0.000 0.433 37 L N 0.231 121.452 121.223 -0.002 0.000 2.141 37 L HA -0.133 4.200 4.340 -0.012 0.000 0.209 37 L C 2.427 179.295 176.870 -0.004 0.000 1.094 37 L CA 1.516 56.354 54.840 -0.004 0.000 0.763 37 L CB -0.384 41.670 42.059 -0.008 0.000 0.908 37 L HN 0.408 nan 8.230 nan 0.000 0.437 38 T N -5.297 109.255 114.554 -0.004 0.000 3.015 38 T HA 0.235 4.578 4.350 -0.012 0.000 0.250 38 T C 1.500 176.211 174.700 0.017 0.000 1.057 38 T CA 0.490 62.589 62.100 -0.001 0.000 1.066 38 T CB 0.730 69.584 68.868 -0.023 0.000 0.959 38 T HN 0.361 nan 8.240 nan 0.000 0.488 39 G N 2.064 110.871 108.800 0.012 0.000 2.148 39 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.254 39 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.254 39 G C 0.165 175.079 174.900 0.023 0.000 0.981 39 G CA 0.116 45.225 45.100 0.016 0.000 0.670 39 G HN 0.687 nan 8.290 nan 0.000 0.528 40 R N -0.527 119.986 120.500 0.022 0.000 2.923 40 R HA 0.470 4.803 4.340 -0.012 0.000 0.252 40 R C -1.652 174.647 176.300 -0.002 0.000 1.130 40 R CA -1.486 54.633 56.100 0.032 0.000 1.043 40 R CB 1.797 32.131 30.300 0.057 0.000 1.205 40 R HN -0.220 nan 8.270 nan 0.000 0.495 41 N N 0.311 119.015 118.700 0.007 0.000 2.621 41 N HA 0.139 4.810 4.740 -0.116 0.000 0.237 41 N C -0.080 175.346 175.510 -0.140 0.000 0.997 41 N CA -0.200 52.810 53.050 -0.066 0.000 0.918 41 N CB 0.854 39.370 38.487 0.048 0.000 1.122 41 N HN 0.030 8.444 8.380 0.056 0.000 0.510 42 L N 3.202 124.249 121.223 -0.293 0.000 2.357 42 L HA 0.574 4.907 4.340 -0.012 0.000 0.273 42 L C -0.462 176.001 176.870 -0.677 0.000 1.080 42 L CA -0.320 54.302 54.840 -0.364 0.000 0.803 42 L CB 0.472 42.333 42.059 -0.330 0.000 1.174 42 L HN 0.325 nan 8.230 nan 0.000 0.443 43 F N 1.393 121.110 119.950 -0.388 0.000 2.547 43 F HA 0.348 4.868 4.527 -0.011 0.000 0.316 43 F C -0.543 174.992 175.800 -0.441 0.000 1.121 43 F CA -0.525 57.335 58.000 -0.235 0.000 0.911 43 F CB 1.280 40.220 39.000 -0.099 0.000 1.179 43 F HN -0.039 nan 8.300 nan 0.000 0.443 44 F N 3.070 123.105 119.950 0.142 0.000 2.375 44 F HA 0.263 4.783 4.527 -0.011 0.000 0.361 44 F C 0.268 176.115 175.800 0.078 0.000 1.117 44 F CA -1.390 56.654 58.000 0.074 0.000 1.037 44 F CB 0.625 39.639 39.000 0.023 0.000 1.192 44 F HN 0.141 nan 8.300 nan 0.000 0.452 45 K N 5.062 125.556 120.400 0.157 0.000 2.292 45 K HA 0.212 4.525 4.320 -0.012 0.000 0.290 45 K C -0.545 176.113 176.600 0.096 0.000 1.083 45 K CA -0.769 55.587 56.287 0.114 0.000 0.918 45 K CB -0.185 32.351 32.500 0.061 0.000 1.089 45 K HN 0.411 nan 8.250 nan 0.000 0.473 46 C N 6.105 125.457 119.300 0.086 0.000 2.615 46 C HA 0.178 4.631 4.460 -0.012 0.000 0.503 46 C C 1.022 176.002 174.990 -0.016 0.000 1.039 46 C CA -0.680 58.306 59.018 -0.053 0.000 1.226 46 C CB -1.168 26.483 27.740 -0.148 0.000 1.447 46 C HN 0.790 nan 8.230 nan 0.000 0.572 47 E N 1.177 121.400 120.200 0.039 0.000 2.418 47 E HA -0.095 4.248 4.350 -0.012 0.000 0.197 47 E C 2.042 178.695 176.600 0.087 0.000 1.026 47 E CA 0.450 56.919 56.400 0.116 0.000 0.862 47 E CB 0.002 29.816 29.700 0.189 0.000 0.799 47 E HN 0.904 nan 8.360 nan 0.000 0.518 48 L N -2.334 118.860 121.223 -0.047 0.000 2.265 48 L HA -0.035 4.298 4.340 -0.012 0.000 0.215 48 L C 1.534 178.432 176.870 0.047 0.000 1.117 48 L CA 1.136 55.945 54.840 -0.051 0.000 0.782 48 L CB -0.489 41.480 42.059 -0.150 0.000 0.914 48 L HN -0.152 nan 8.230 nan 0.000 0.441 49 F N 0.163 120.182 119.950 0.114 0.000 2.765 49 F HA 0.262 4.782 4.527 -0.012 0.000 0.302 49 F C 1.492 177.399 175.800 0.178 0.000 1.111 49 F CA -0.813 57.250 58.000 0.105 0.000 1.359 49 F CB -0.793 38.248 39.000 0.068 0.000 1.097 49 F HN 0.206 nan 8.300 nan 0.000 0.577 50 Q N 1.564 121.553 119.800 0.315 0.000 2.454 50 Q HA 0.076 4.409 4.340 -0.012 0.000 0.247 50 Q C 0.101 176.212 176.000 0.184 0.000 1.028 50 Q CA 0.063 56.028 55.803 0.270 0.000 0.910 50 Q CB 0.491 29.336 28.738 0.179 0.000 1.276 50 Q HN 0.158 nan 8.270 nan 0.000 0.489 51 K N 1.518 121.939 120.400 0.035 0.000 2.511 51 K HA -0.050 4.263 4.320 -0.012 0.000 0.280 51 K C 0.341 176.866 176.600 -0.126 0.000 1.008 51 K CA 1.144 57.367 56.287 -0.106 0.000 1.050 51 K CB -0.162 32.174 32.500 -0.273 0.000 0.889 51 K HN 1.020 nan 8.250 nan 0.000 0.484 52 T N -0.861 113.621 114.554 -0.121 0.000 6.412 52 T HA -0.210 4.133 4.350 -0.012 0.000 0.279 52 T C 0.975 175.689 174.700 0.023 0.000 2.177 52 T CA 1.570 63.631 62.100 -0.066 0.000 3.599 52 T CB -2.081 66.661 68.868 -0.211 0.000 1.259 52 T HN 1.332 nan 8.240 nan 0.000 1.146 53 G N -0.426 108.404 108.800 0.050 0.000 2.176 53 G HA2 0.194 4.147 3.960 -0.012 0.000 0.232 53 G HA3 0.194 4.147 3.960 -0.012 0.000 0.232 53 G C 0.444 175.384 174.900 0.068 0.000 0.986 53 G CA 1.021 46.167 45.100 0.077 0.000 0.643 53 G HN 2.630 nan 8.290 nan 0.000 0.522 54 S N -0.737 114.986 115.700 0.038 0.000 2.615 54 S HA 0.783 5.246 4.470 -0.012 0.000 0.269 54 S C 0.096 174.708 174.600 0.021 0.000 1.161 54 S CA -0.293 57.927 58.200 0.032 0.000 0.817 54 S CB 1.359 64.516 63.200 -0.072 0.000 1.131 54 S HN 1.689 nan 8.310 nan 0.000 0.467 58 R N 1.539 122.086 120.500 0.078 0.000 2.070 58 R HA -0.016 4.317 4.340 -0.012 0.000 0.232 58 R C 1.631 177.992 176.300 0.100 0.000 1.138 58 R CA 0.511 56.677 56.100 0.110 0.000 0.936 58 R CB -0.021 30.377 30.300 0.163 0.000 0.839 58 R HN 0.020 nan 8.270 nan 0.000 0.429 59 G N 0.214 109.087 108.800 0.121 0.000 2.471 59 G HA2 0.126 4.079 3.960 -0.012 0.000 0.219 59 G HA3 0.126 4.079 3.960 -0.012 0.000 0.219 59 G C 0.617 175.587 174.900 0.116 0.000 1.125 59 G CA -0.517 44.656 45.100 0.122 0.000 0.775 59 G HN 0.049 nan 8.290 nan 0.000 0.548 60 A N 0.995 123.868 122.820 0.089 0.000 1.874 60 A HA 0.228 4.541 4.320 -0.012 0.000 0.214 60 A C 1.753 179.345 177.584 0.013 0.000 1.189 60 A CA 0.261 52.320 52.037 0.036 0.000 0.615 60 A CB -0.415 18.543 19.000 -0.071 0.000 0.830 60 A HN -0.032 nan 8.150 nan 0.000 0.443 61 L N -0.052 121.181 121.223 0.017 0.000 2.046 61 L HA -0.212 4.121 4.340 -0.012 0.000 0.208 61 L C 2.611 179.491 176.870 0.016 0.000 1.077 61 L CA -0.011 54.833 54.840 0.008 0.000 0.747 61 L CB -0.293 41.777 42.059 0.019 0.000 0.896 61 L HN 0.178 nan 8.230 nan 0.000 0.432 62 N N 0.489 119.210 118.700 0.035 0.000 2.120 62 N HA -0.174 4.559 4.740 -0.012 0.000 0.188 62 N C 2.391 177.919 175.510 0.030 0.000 1.024 62 N CA 1.047 54.117 53.050 0.034 0.000 0.852 62 N CB -0.129 38.385 38.487 0.045 0.000 1.003 62 N HN 0.320 nan 8.380 nan 0.000 0.424 63 A N -0.118 122.726 122.820 0.041 0.000 1.873 63 A HA -0.092 4.221 4.320 -0.012 0.000 0.215 63 A C 2.430 180.027 177.584 0.021 0.000 1.186 63 A CA 1.238 53.299 52.037 0.041 0.000 0.616 63 A CB -0.643 18.399 19.000 0.069 0.000 0.823 63 A HN 0.175 nan 8.150 nan 0.000 0.442 64 V N -0.202 119.716 119.914 0.006 0.000 2.343 64 V HA -0.212 3.901 4.120 -0.012 0.000 0.247 64 V C 1.917 178.005 176.094 -0.011 0.000 1.051 64 V CA 0.978 63.271 62.300 -0.011 0.000 1.036 64 V CB -0.293 31.508 31.823 -0.036 0.000 0.654 64 V HN -0.151 nan 8.190 nan 0.000 0.451 65 R N -0.929 119.566 120.500 -0.009 0.000 2.115 65 R HA -0.250 4.080 4.340 -0.016 0.000 0.230 65 R C 1.455 177.753 176.300 -0.003 0.000 1.111 65 R CA 2.349 58.443 56.100 -0.009 0.000 0.976 65 R CB 0.321 30.617 30.300 -0.007 0.000 0.870 65 R HN 0.084 8.350 8.270 -0.006 0.000 0.445 66 S N -1.283 114.420 115.700 0.004 0.000 2.470 66 S HA -0.021 4.451 4.470 0.003 0.000 0.222 66 S C 0.815 175.419 174.600 0.008 0.000 1.024 66 S CA 1.451 59.655 58.200 0.006 0.000 0.931 66 S CB 0.530 63.737 63.200 0.012 0.000 0.791 66 S HN -0.381 7.827 8.310 0.008 0.107 0.513 67 L N 3.372 124.601 121.223 0.010 0.000 2.334 67 L HA 0.212 4.545 4.340 -0.012 0.000 0.286 67 L C 0.187 177.061 176.870 0.006 0.000 1.108 67 L CA 0.026 54.872 54.840 0.011 0.000 0.875 67 L CB -1.030 41.040 42.059 0.018 0.000 1.246 67 L HN -0.519 nan 8.230 nan 0.000 0.439 77 K N 1.406 121.819 120.400 0.022 0.000 2.097 77 K HA 0.021 4.334 4.320 -0.012 0.000 0.205 77 K C -0.001 176.634 176.600 0.059 0.000 1.050 77 K CA 0.366 56.672 56.287 0.032 0.000 0.938 77 K CB 0.614 33.129 32.500 0.025 0.000 0.718 77 K HN 0.259 nan 8.250 nan 0.000 0.442 78 A N -1.503 121.357 122.820 0.066 0.000 2.586 78 A HA 0.168 4.481 4.320 -0.012 0.000 0.291 78 A C -1.718 175.917 177.584 0.085 0.000 1.062 78 A CA -0.751 51.353 52.037 0.112 0.000 0.666 78 A CB 0.969 20.111 19.000 0.236 0.000 1.281 78 A HN -0.569 nan 8.150 nan 0.000 0.421 79 V N 0.142 120.108 119.914 0.087 0.000 2.630 79 V HA 0.585 4.698 4.120 -0.012 0.000 0.305 79 V C -0.300 175.858 176.094 0.107 0.000 1.046 79 V CA -0.682 61.657 62.300 0.065 0.000 0.934 79 V CB 0.809 32.644 31.823 0.020 0.000 1.003 79 V HN -0.083 nan 8.190 nan 0.000 0.451 80 V N 2.350 122.312 119.914 0.081 0.000 2.876 80 V HA 0.574 4.687 4.120 -0.012 0.000 0.312 80 V C -0.508 175.620 176.094 0.056 0.000 1.085 80 V CA -0.340 62.014 62.300 0.090 0.000 0.945 80 V CB 1.824 33.685 31.823 0.063 0.000 1.017 80 V HN 0.277 nan 8.190 nan 0.000 0.428 81 T N 1.192 115.776 114.554 0.050 0.000 2.739 81 T HA 0.592 4.935 4.350 -0.012 0.000 0.303 81 T C -1.811 172.905 174.700 0.026 0.000 1.389 81 T CA -0.522 61.576 62.100 -0.004 0.000 1.001 81 T CB 1.532 70.426 68.868 0.043 0.000 1.436 81 T HN 1.105 nan 8.240 nan 0.000 0.500 82 H N -0.510 118.567 119.070 0.012 0.000 2.569 82 H HA 0.903 5.452 4.556 -0.012 0.000 0.357 82 H C -0.567 174.773 175.328 0.021 0.000 1.153 82 H CA -0.846 55.207 56.048 0.007 0.000 1.193 82 H CB 1.740 31.491 29.762 -0.018 0.000 1.602 82 H HN 0.520 nan 8.280 nan 0.000 0.523 83 S N 0.487 116.302 115.700 0.191 0.000 2.558 83 S HA 0.234 4.697 4.470 -0.012 0.000 0.277 83 S C 0.349 175.028 174.600 0.132 0.000 1.143 83 S CA -0.190 58.096 58.200 0.143 0.000 0.865 83 S CB 0.761 64.035 63.200 0.123 0.000 1.102 83 S HN 1.003 nan 8.310 nan 0.000 0.454 84 S N 2.151 117.919 115.700 0.113 0.000 2.607 84 S HA 0.397 4.860 4.470 -0.012 0.000 0.224 84 S C 1.373 176.030 174.600 0.095 0.000 0.969 84 S CA 1.034 59.294 58.200 0.100 0.000 0.927 84 S CB 0.076 63.328 63.200 0.087 0.000 0.772 84 S HN 1.914 nan 8.310 nan 0.000 0.533 85 G N 1.390 110.244 108.800 0.090 0.000 3.514 85 G HA2 -0.189 3.764 3.960 -0.012 0.000 0.197 85 G HA3 -0.189 3.764 3.960 -0.012 0.000 0.197 85 G C 0.858 175.791 174.900 0.055 0.000 1.098 85 G CA 0.115 45.263 45.100 0.080 0.000 0.884 85 G HN 0.332 nan 8.290 nan 0.000 0.433 86 N N 0.424 119.149 118.700 0.041 0.000 2.173 86 N HA 0.033 4.766 4.740 -0.012 0.000 0.184 86 N C 1.659 177.150 175.510 -0.032 0.000 1.025 86 N CA 1.665 54.712 53.050 -0.005 0.000 0.852 86 N CB -0.576 37.887 38.487 -0.040 0.000 0.998 86 N HN 0.583 nan 8.380 nan 0.000 0.427 87 H N 0.111 119.117 119.070 -0.106 0.000 2.353 87 H HA -0.001 4.548 4.556 -0.011 0.000 0.300 87 H C 1.940 177.220 175.328 -0.079 0.000 1.090 87 H CA 2.063 58.043 56.048 -0.113 0.000 1.327 87 H CB -0.561 29.135 29.762 -0.110 0.000 1.383 87 H HN 0.228 nan 8.280 nan 0.000 0.508 88 G N 0.022 108.780 108.800 -0.070 0.000 2.446 88 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.217 88 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.217 88 G C 1.572 176.399 174.900 -0.121 0.000 1.168 88 G CA 0.963 45.999 45.100 -0.106 0.000 0.771 88 G HN 0.712 nan 8.290 nan 0.000 0.551 89 Q N 0.002 119.760 119.800 -0.070 0.000 2.123 89 Q HA 0.253 4.587 4.340 -0.012 0.000 0.199 89 Q C 2.601 178.434 176.000 -0.278 0.000 0.966 89 Q CA 1.355 57.108 55.803 -0.083 0.000 0.845 89 Q CB -0.400 28.392 28.738 0.089 0.000 0.907 89 Q HN 0.341 nan 8.270 nan 0.000 0.439 90 A N 1.517 124.195 122.820 -0.237 0.000 1.877 90 A HA -0.099 4.214 4.320 -0.012 0.000 0.216 90 A C 1.674 179.125 177.584 -0.222 0.000 1.186 90 A CA 0.425 52.324 52.037 -0.230 0.000 0.620 90 A CB -0.523 18.368 19.000 -0.182 0.000 0.822 90 A HN -0.149 nan 8.150 nan 0.000 0.443 91 L N 0.650 121.673 121.223 -0.334 0.000 2.046 91 L HA -0.059 4.274 4.340 -0.012 0.000 0.208 91 L C 0.990 177.744 176.870 -0.194 0.000 1.077 91 L CA 0.299 54.955 54.840 -0.306 0.000 0.747 91 L CB -0.246 41.538 42.059 -0.459 0.000 0.896 91 L HN -0.117 nan 8.230 nan 0.000 0.432 92 T N -0.181 114.264 114.554 -0.182 0.000 2.684 92 T HA -0.117 4.226 4.350 -0.012 0.000 0.267 92 T C 1.411 176.032 174.700 -0.130 0.000 1.036 92 T CA 0.662 62.689 62.100 -0.122 0.000 1.148 92 T CB -0.294 68.541 68.868 -0.055 0.000 0.863 92 T HN 0.028 nan 8.240 nan 0.000 0.436 93 Y N 2.829 122.897 120.300 -0.387 0.000 2.097 93 Y HA -0.170 4.372 4.550 -0.012 0.000 0.282 93 Y C 1.452 177.232 175.900 -0.200 0.000 1.152 93 Y CA -0.213 57.663 58.100 -0.374 0.000 1.136 93 Y CB 0.187 38.278 38.460 -0.616 0.000 0.975 93 Y HN -0.465 nan 8.280 nan 0.000 0.498 94 A N 0.976 123.671 122.820 -0.209 0.000 1.908 94 A HA -0.113 4.200 4.320 -0.012 0.000 0.218 94 A C 1.870 179.329 177.584 -0.208 0.000 1.181 94 A CA 0.518 52.420 52.037 -0.226 0.000 0.627 94 A CB -0.365 18.572 19.000 -0.105 0.000 0.818 94 A HN 0.209 nan 8.150 nan 0.000 0.445 95 A N -0.493 122.232 122.820 -0.159 0.000 1.930 95 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 95 A C 1.913 179.422 177.584 -0.124 0.000 1.175 95 A CA 0.326 52.294 52.037 -0.116 0.000 0.627 95 A CB -0.424 18.525 19.000 -0.084 0.000 0.815 95 A HN 0.233 nan 8.150 nan 0.000 0.443 96 K N -0.020 120.290 120.400 -0.149 0.000 2.097 96 K HA -0.079 4.234 4.320 -0.012 0.000 0.206 96 K C 1.752 178.259 176.600 -0.156 0.000 1.049 96 K CA 1.317 57.530 56.287 -0.124 0.000 0.933 96 K CB -0.351 32.098 32.500 -0.085 0.000 0.717 96 K HN 0.479 nan 8.250 nan 0.000 0.442 97 L N 0.900 121.970 121.223 -0.256 0.000 2.187 97 L HA -0.159 4.174 4.340 -0.012 0.000 0.213 97 L C 1.593 178.382 176.870 -0.134 0.000 1.100 97 L CA 1.007 55.709 54.840 -0.229 0.000 0.765 97 L CB -0.228 41.640 42.059 -0.319 0.000 0.904 97 L HN 0.188 nan 8.230 nan 0.000 0.437 98 E N -0.081 120.050 120.200 -0.114 0.000 2.463 98 E HA 0.123 4.466 4.350 -0.012 0.000 0.193 98 E C 1.307 177.874 176.600 -0.055 0.000 1.041 98 E CA 0.596 56.953 56.400 -0.073 0.000 0.879 98 E CB 0.388 30.050 29.700 -0.063 0.000 0.997 98 E HN 0.384 nan 8.360 nan 0.000 0.478 99 G N 1.969 110.733 108.800 -0.059 0.000 2.221 99 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.265 99 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.265 99 G C 0.159 175.039 174.900 -0.033 0.000 1.041 99 G CA 0.291 45.367 45.100 -0.041 0.000 0.807 99 G HN 0.280 nan 8.290 nan 0.000 0.502 100 I N 1.060 121.606 120.570 -0.039 0.000 2.378 100 I HA 0.347 4.510 4.170 -0.012 0.000 0.291 100 I C -1.862 174.238 176.117 -0.029 0.000 0.992 100 I CA -2.669 58.616 61.300 -0.024 0.000 1.154 100 I CB 1.954 39.940 38.000 -0.023 0.000 1.315 100 I HN -0.123 nan 8.210 nan 0.000 0.448 101 P HA 0.258 nan 4.420 nan 0.000 0.272 101 P C -1.057 176.215 177.300 -0.047 0.000 1.223 101 P CA -0.358 62.712 63.100 -0.051 0.000 0.784 101 P CB 0.838 32.520 31.700 -0.029 0.000 0.923 102 A N 3.194 125.932 122.820 -0.136 0.000 2.371 102 A HA 0.373 4.686 4.320 -0.012 0.000 0.311 102 A C -1.656 175.788 177.584 -0.233 0.000 1.068 102 A CA -0.349 51.634 52.037 -0.091 0.000 0.744 102 A CB 1.227 20.179 19.000 -0.080 0.000 1.239 102 A HN 0.308 nan 8.150 nan 0.000 0.435 103 Y N 1.586 121.872 120.300 -0.023 0.000 2.328 103 Y HA 0.513 5.056 4.550 -0.012 0.000 0.336 103 Y C -0.280 175.606 175.900 -0.022 0.000 0.960 103 Y CA -1.162 56.924 58.100 -0.023 0.000 1.134 103 Y CB 1.310 39.761 38.460 -0.016 0.000 1.166 103 Y HN 0.071 nan 8.280 nan 0.000 0.464 104 I N 4.840 125.452 120.570 0.070 0.000 2.382 104 I HA 0.283 4.446 4.170 -0.012 0.000 0.286 104 I C -0.548 175.596 176.117 0.045 0.000 1.002 104 I CA -0.950 60.378 61.300 0.046 0.000 1.135 104 I CB 1.231 39.237 38.000 0.009 0.000 1.288 104 I HN 0.236 nan 8.210 nan 0.000 0.448 105 V N 7.306 127.271 119.914 0.084 0.000 2.432 105 V HA 0.374 4.487 4.120 -0.012 0.000 0.271 105 V C 0.256 176.422 176.094 0.120 0.000 1.046 105 V CA -0.388 61.967 62.300 0.092 0.000 0.945 105 V CB 1.682 33.578 31.823 0.122 0.000 0.992 105 V HN 0.479 nan 8.190 nan 0.000 0.471 106 V N 7.414 127.403 119.914 0.125 0.000 2.638 106 V HA 0.419 4.533 4.120 -0.012 0.000 0.306 106 V C -2.492 173.745 176.094 0.238 0.000 1.052 106 V CA -2.166 60.245 62.300 0.186 0.000 0.885 106 V CB 2.364 34.323 31.823 0.227 0.000 0.999 106 V HN 0.654 nan 8.190 nan 0.000 0.424 107 P HA 0.148 nan 4.420 nan 0.000 0.268 107 P C 0.522 177.885 177.300 0.105 0.000 1.205 107 P CA 0.086 63.260 63.100 0.122 0.000 0.771 107 P CB 0.503 32.249 31.700 0.076 0.000 0.858 108 Q N 1.044 120.870 119.800 0.045 0.000 2.234 108 Q HA -0.132 4.201 4.340 -0.012 0.000 0.206 108 Q C 1.197 177.128 176.000 -0.115 0.000 0.980 108 Q CA 1.910 57.647 55.803 -0.110 0.000 0.869 108 Q CB -0.624 28.065 28.738 -0.082 0.000 0.912 108 Q HN 0.608 nan 8.270 nan 0.000 0.436 109 T N -2.567 111.968 114.554 -0.032 0.000 3.122 109 T HA 0.491 4.834 4.350 -0.012 0.000 0.250 109 T C 0.575 175.280 174.700 0.008 0.000 1.067 109 T CA -0.019 62.070 62.100 -0.018 0.000 0.966 109 T CB 0.245 69.114 68.868 0.002 0.000 1.002 109 T HN 0.203 nan 8.240 nan 0.000 0.542 110 A N 2.714 125.548 122.820 0.023 0.000 2.466 110 A HA 0.499 4.812 4.320 -0.012 0.000 0.238 110 A C -2.246 175.364 177.584 0.043 0.000 1.074 110 A CA -1.253 50.815 52.037 0.051 0.000 0.774 110 A CB -0.370 18.683 19.000 0.088 0.000 1.015 110 A HN 0.245 nan 8.150 nan 0.000 0.498 111 P HA 0.032 nan 4.420 nan 0.000 0.265 111 P C -0.010 177.324 177.300 0.057 0.000 1.193 111 P CA 0.002 63.139 63.100 0.062 0.000 0.765 111 P CB 0.474 32.222 31.700 0.081 0.000 0.823 112 D N 1.615 122.041 120.400 0.042 0.000 2.133 112 D HA -0.182 4.451 4.640 -0.012 0.000 0.195 112 D C 1.749 178.078 176.300 0.049 0.000 0.997 112 D CA 1.492 55.515 54.000 0.039 0.000 0.840 112 D CB -0.778 40.036 40.800 0.024 0.000 0.947 112 D HN 0.483 nan 8.370 nan 0.000 0.452 113 C N 0.674 120.003 119.300 0.049 0.000 2.422 113 C HA 0.007 4.460 4.460 -0.012 0.000 0.279 113 C C 2.292 177.317 174.990 0.058 0.000 1.305 113 C CA 0.224 59.269 59.018 0.046 0.000 1.757 113 C CB -0.865 26.902 27.740 0.045 0.000 1.962 113 C HN 0.155 nan 8.230 nan 0.000 0.499 114 K N 1.169 121.613 120.400 0.074 0.000 2.076 114 K HA -0.019 4.294 4.320 -0.012 0.000 0.204 114 K C 2.346 179.006 176.600 0.100 0.000 1.051 114 K CA 1.196 57.535 56.287 0.087 0.000 0.949 114 K CB -0.146 32.407 32.500 0.089 0.000 0.726 114 K HN 0.541 nan 8.250 nan 0.000 0.443 115 K N 1.067 121.534 120.400 0.113 0.000 2.032 115 K HA -0.127 4.186 4.320 -0.012 0.000 0.209 115 K C 2.111 178.778 176.600 0.111 0.000 1.048 115 K CA 1.343 57.721 56.287 0.153 0.000 0.927 115 K CB -0.249 32.370 32.500 0.199 0.000 0.712 115 K HN 0.065 nan 8.250 nan 0.000 0.441 116 L N 0.504 121.773 121.223 0.077 0.000 2.083 116 L HA -0.168 4.165 4.340 -0.012 0.000 0.209 116 L C 2.634 179.512 176.870 0.014 0.000 1.083 116 L CA 1.086 55.950 54.840 0.041 0.000 0.752 116 L CB -0.660 41.412 42.059 0.021 0.000 0.899 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 A N 0.311 123.147 122.820 0.026 0.000 1.933 117 A HA -0.157 4.156 4.320 -0.012 0.000 0.218 117 A C 2.241 179.883 177.584 0.097 0.000 1.175 117 A CA 1.377 53.417 52.037 0.005 0.000 0.628 117 A CB -0.616 18.427 19.000 0.071 0.000 0.814 117 A HN 0.337 nan 8.150 nan 0.000 0.444 118 I N -1.319 119.333 120.570 0.136 0.000 2.226 118 I HA -0.263 3.900 4.170 -0.012 0.000 0.245 118 I C 1.746 177.921 176.117 0.097 0.000 1.100 118 I CA 0.280 61.671 61.300 0.151 0.000 1.374 118 I CB 0.216 38.269 38.000 0.089 0.000 1.057 118 I HN -0.380 nan 8.210 nan 0.000 0.413 119 Q N 0.463 120.289 119.800 0.044 0.000 2.123 119 Q HA 0.005 4.338 4.340 -0.012 0.000 0.199 119 Q C 1.463 177.457 176.000 -0.011 0.000 0.966 119 Q CA 0.030 55.839 55.803 0.010 0.000 0.845 119 Q CB 0.236 28.979 28.738 0.008 0.000 0.907 119 Q HN 0.143 nan 8.270 nan 0.000 0.439 120 A N 0.529 123.316 122.820 -0.054 0.000 1.978 120 A HA -0.003 4.310 4.320 -0.012 0.000 0.220 120 A C 1.086 178.583 177.584 -0.146 0.000 1.170 120 A CA 0.427 52.381 52.037 -0.137 0.000 0.636 120 A CB -0.466 18.390 19.000 -0.240 0.000 0.810 120 A HN 0.240 nan 8.150 nan 0.000 0.448 121 Y N -1.023 119.281 120.300 0.006 0.000 2.529 121 Y HA 0.278 4.821 4.550 -0.010 0.000 0.290 121 Y C 1.829 177.726 175.900 -0.006 0.000 1.177 121 Y CA 0.525 58.638 58.100 0.021 0.000 1.305 121 Y CB 0.171 38.657 38.460 0.043 0.000 1.047 121 Y HN 0.479 nan 8.280 nan 0.000 0.522 122 G N -0.160 108.692 108.800 0.087 0.000 2.144 122 G HA2 -0.235 3.719 3.960 -0.012 0.000 0.218 122 G HA3 -0.235 3.719 3.960 -0.012 0.000 0.218 122 G C 0.199 175.078 174.900 -0.035 0.000 0.988 122 G CA -0.601 44.509 45.100 0.017 0.000 0.659 122 G HN -0.008 nan 8.290 nan 0.000 0.522 123 A N -0.587 122.216 122.820 -0.029 0.000 2.332 123 A HA 0.342 4.655 4.320 -0.012 0.000 0.258 123 A C -1.031 176.461 177.584 -0.154 0.000 1.087 123 A CA -0.895 51.080 52.037 -0.105 0.000 0.802 123 A CB 0.943 19.905 19.000 -0.063 0.000 1.042 123 A HN -0.307 nan 8.150 nan 0.000 0.489 124 S N -0.097 115.438 115.700 -0.276 0.000 2.416 124 S HA 0.005 4.371 4.470 -0.174 0.000 0.287 124 S C 0.322 174.833 174.600 -0.149 0.000 1.139 124 S CA 0.008 58.054 58.200 -0.256 0.000 1.058 124 S CB 0.351 63.239 63.200 -0.520 0.000 0.967 124 S HN 0.599 8.656 8.310 -0.421 0.000 0.495 125 I N 7.511 127.994 120.570 -0.146 0.000 2.428 125 I HA 0.344 4.507 4.170 -0.012 0.000 0.296 125 I C -1.265 174.677 176.117 -0.293 0.000 0.985 125 I CA -0.567 60.607 61.300 -0.209 0.000 1.260 125 I CB 1.127 38.972 38.000 -0.258 0.000 1.389 125 I HN 0.173 nan 8.210 nan 0.000 0.484 126 V N 7.765 127.518 119.914 -0.269 0.000 2.447 126 V HA 0.303 4.416 4.120 -0.012 0.000 0.292 126 V C -0.886 175.099 176.094 -0.182 0.000 1.021 126 V CA -0.578 61.603 62.300 -0.198 0.000 0.850 126 V CB 1.080 32.891 31.823 -0.020 0.000 1.005 126 V HN 0.513 nan 8.190 nan 0.000 0.426 127 Y N 3.535 123.865 120.300 0.050 0.000 2.346 127 Y HA 0.484 5.027 4.550 -0.012 0.000 0.330 127 Y C 1.035 176.957 175.900 0.036 0.000 1.178 127 Y CA -0.343 57.782 58.100 0.042 0.000 1.331 127 Y CB 1.019 39.500 38.460 0.035 0.000 1.253 127 Y HN 0.854 nan 8.280 nan 0.000 0.529 128 C N 0.307 119.727 119.300 0.200 0.000 3.028 128 C HA 0.603 5.056 4.460 -0.012 0.000 0.338 128 C C -0.482 174.561 174.990 0.087 0.000 1.366 128 C CA -1.237 57.847 59.018 0.111 0.000 1.610 128 C CB 1.377 29.158 27.740 0.068 0.000 2.063 128 C HN 0.704 nan 8.230 nan 0.000 0.463 129 E N 1.281 121.512 120.200 0.051 0.000 2.374 129 E HA 0.287 4.630 4.350 -0.012 0.000 0.260 129 E C -2.532 174.085 176.600 0.028 0.000 1.101 129 E CA -1.471 54.950 56.400 0.035 0.000 0.907 129 E CB -0.058 29.656 29.700 0.023 0.000 1.014 129 E HN 0.465 nan 8.360 nan 0.000 0.427 130 P HA 0.081 nan 4.420 nan 0.000 0.238 130 P C -0.977 176.333 177.300 0.017 0.000 1.794 130 P CA 0.028 63.143 63.100 0.025 0.000 1.088 130 P CB -0.004 31.712 31.700 0.027 0.000 1.923 131 S N 0.036 115.736 115.700 0.001 0.000 2.570 131 S HA 0.348 4.811 4.470 -0.012 0.000 0.270 131 S C 0.392 174.967 174.600 -0.041 0.000 1.149 131 S CA -0.736 57.457 58.200 -0.012 0.000 0.837 131 S CB 1.249 64.440 63.200 -0.015 0.000 1.124 131 S HN -0.056 nan 8.310 nan 0.000 0.465 132 D N 1.258 121.632 120.400 -0.043 0.000 2.123 132 D HA -0.119 4.514 4.640 -0.012 0.000 0.196 132 D C 1.586 177.826 176.300 -0.100 0.000 0.992 132 D CA 1.756 55.712 54.000 -0.074 0.000 0.833 132 D CB -0.161 40.620 40.800 -0.031 0.000 0.954 132 D HN 0.840 nan 8.370 nan 0.000 0.455 133 E N 0.323 120.485 120.200 -0.063 0.000 2.077 133 E HA -0.176 4.167 4.350 -0.012 0.000 0.193 133 E C 1.997 178.561 176.600 -0.061 0.000 0.989 133 E CA 1.181 57.549 56.400 -0.055 0.000 0.800 133 E CB 0.019 29.694 29.700 -0.041 0.000 0.746 133 E HN 0.029 nan 8.360 nan 0.000 0.452 134 S N -0.223 115.443 115.700 -0.055 0.000 2.368 134 S HA -0.129 4.334 4.470 -0.012 0.000 0.224 134 S C 1.966 176.524 174.600 -0.071 0.000 1.029 134 S CA 1.094 59.270 58.200 -0.041 0.000 0.988 134 S CB -0.135 63.055 63.200 -0.017 0.000 0.838 134 S HN 0.235 nan 8.310 nan 0.000 0.462 135 R N 0.696 121.112 120.500 -0.140 0.000 2.080 135 R HA -0.068 4.265 4.340 -0.012 0.000 0.236 135 R C 2.486 178.583 176.300 -0.339 0.000 1.137 135 R CA 1.758 57.698 56.100 -0.268 0.000 0.943 135 R CB -0.322 29.688 30.300 -0.483 0.000 0.846 135 R HN 0.463 nan 8.270 nan 0.000 0.431 136 E N 0.328 120.323 120.200 -0.342 0.000 2.047 136 E HA -0.140 4.203 4.350 -0.012 0.000 0.191 136 E C 1.723 178.325 176.600 0.004 0.000 0.987 136 E CA 1.013 57.340 56.400 -0.121 0.000 0.799 136 E CB -0.291 29.393 29.700 -0.027 0.000 0.752 136 E HN 0.322 nan 8.360 nan 0.000 0.449 137 N N 0.573 119.262 118.700 -0.018 0.000 2.142 137 N HA -0.101 4.632 4.740 -0.012 0.000 0.186 137 N C 2.057 177.576 175.510 0.015 0.000 1.023 137 N CA 0.745 53.798 53.050 0.005 0.000 0.852 137 N CB -0.394 38.091 38.487 -0.004 0.000 0.998 137 N HN -0.015 nan 8.380 nan 0.000 0.424 138 V N 1.367 121.287 119.914 0.011 0.000 2.358 138 V HA -0.133 3.980 4.120 -0.012 0.000 0.246 138 V C 2.353 178.473 176.094 0.044 0.000 1.047 138 V CA 1.683 63.998 62.300 0.025 0.000 1.035 138 V CB -0.982 30.858 31.823 0.028 0.000 0.658 138 V HN 0.280 nan 8.190 nan 0.000 0.452 139 A N -0.023 122.845 122.820 0.080 0.000 1.972 139 A HA -0.258 4.055 4.320 -0.012 0.000 0.219 139 A C 2.335 179.965 177.584 0.078 0.000 1.169 139 A CA 2.137 54.242 52.037 0.113 0.000 0.635 139 A CB -0.453 18.690 19.000 0.238 0.000 0.810 139 A HN 0.561 nan 8.150 nan 0.000 0.446 140 K N -0.353 120.091 120.400 0.073 0.000 2.057 140 K HA -0.160 4.153 4.320 -0.012 0.000 0.206 140 K C 2.302 178.913 176.600 0.019 0.000 1.050 140 K CA 1.472 57.789 56.287 0.050 0.000 0.935 140 K CB -0.212 32.316 32.500 0.048 0.000 0.715 140 K HN 0.415 nan 8.250 nan 0.000 0.439 141 R N 0.297 120.804 120.500 0.012 0.000 2.081 141 R HA -0.091 4.243 4.340 -0.012 0.000 0.235 141 R C 2.050 178.331 176.300 -0.031 0.000 1.131 141 R CA 1.470 57.566 56.100 -0.006 0.000 0.960 141 R CB -0.153 30.145 30.300 -0.003 0.000 0.856 141 R HN 0.079 nan 8.270 nan 0.000 0.436 142 V N 0.408 120.302 119.914 -0.034 0.000 2.407 142 V HA -0.224 3.889 4.120 -0.012 0.000 0.248 142 V C 2.131 178.152 176.094 -0.123 0.000 1.055 142 V CA 2.246 64.491 62.300 -0.092 0.000 1.049 142 V CB -0.517 31.266 31.823 -0.067 0.000 0.662 142 V HN 0.480 nan 8.190 nan 0.000 0.455 143 T N -0.239 114.281 114.554 -0.056 0.000 2.684 143 T HA -0.222 4.121 4.350 -0.012 0.000 0.267 143 T C 1.807 176.474 174.700 -0.055 0.000 1.036 143 T CA 1.843 63.915 62.100 -0.046 0.000 1.148 143 T CB -0.220 68.648 68.868 0.001 0.000 0.863 143 T HN 0.614 nan 8.240 nan 0.000 0.436 144 E N 0.851 121.027 120.200 -0.042 0.000 2.047 144 E HA -0.127 4.216 4.350 -0.012 0.000 0.191 144 E C 2.393 178.960 176.600 -0.055 0.000 0.987 144 E CA 1.034 57.413 56.400 -0.036 0.000 0.799 144 E CB -0.100 29.587 29.700 -0.022 0.000 0.752 144 E HN 0.593 nan 8.360 nan 0.000 0.449 145 E N -0.060 120.094 120.200 -0.077 0.000 2.110 145 E HA -0.145 4.198 4.350 -0.012 0.000 0.193 145 E C 2.093 178.618 176.600 -0.125 0.000 0.988 145 E CA 1.664 58.009 56.400 -0.092 0.000 0.804 145 E CB -0.039 29.602 29.700 -0.099 0.000 0.745 145 E HN 0.319 nan 8.360 nan 0.000 0.458 146 T N -2.199 112.242 114.554 -0.188 0.000 3.081 146 T HA 0.055 4.398 4.350 -0.012 0.000 0.250 146 T C 0.387 175.025 174.700 -0.103 0.000 1.100 146 T CA 0.081 62.051 62.100 -0.217 0.000 1.038 146 T CB -0.004 68.596 68.868 -0.448 0.000 0.962 146 T HN 0.130 nan 8.240 nan 0.000 0.516 147 E N 0.670 120.825 120.200 -0.074 0.000 2.586 147 E HA -0.143 4.200 4.350 -0.012 0.000 0.259 147 E C 0.597 177.183 176.600 -0.024 0.000 1.107 147 E CA 0.106 56.484 56.400 -0.037 0.000 0.754 147 E CB -1.918 27.769 29.700 -0.023 0.000 1.335 147 E HN 0.775 nan 8.360 nan 0.000 0.411 148 G N -0.178 108.601 108.800 -0.034 0.000 2.535 148 G HA2 0.578 4.531 3.960 -0.012 0.000 0.303 148 G HA3 0.578 4.531 3.960 -0.012 0.000 0.303 148 G C 0.264 175.169 174.900 0.009 0.000 1.237 148 G CA -0.659 44.440 45.100 -0.002 0.000 0.986 148 G HN 0.064 nan 8.290 nan 0.000 0.494 152 H N 7.339 126.386 119.070 -0.039 0.000 2.897 152 H HA 0.183 4.733 4.556 -0.010 0.000 0.347 152 H C -1.509 173.616 175.328 -0.338 0.000 1.068 152 H CA -0.654 55.291 56.048 -0.171 0.000 1.426 152 H CB 2.327 32.032 29.762 -0.096 0.000 1.410 152 H HN 0.311 nan 8.280 nan 0.000 0.597 153 P HA -0.086 nan 4.420 nan 0.000 0.226 153 P C -0.004 177.091 177.300 -0.342 0.000 1.153 153 P CA 1.334 63.867 63.100 -0.946 0.000 0.777 153 P CB 0.507 31.810 31.700 -0.663 0.000 0.794 154 N N -3.183 115.582 118.700 0.107 0.000 1.941 154 N HA 0.011 4.744 4.740 -0.012 0.000 0.229 154 N C 1.342 176.928 175.510 0.127 0.000 1.397 154 N CA -0.020 53.112 53.050 0.138 0.000 0.824 154 N CB -0.451 38.120 38.487 0.139 0.000 1.083 154 N HN -0.242 nan 8.380 nan 0.000 0.488 155 Q N 0.221 120.079 119.800 0.097 0.000 2.281 155 Q HA 0.181 4.514 4.340 -0.012 0.000 0.215 155 Q C -0.350 175.606 176.000 -0.074 0.000 0.867 155 Q CA 0.264 55.990 55.803 -0.128 0.000 0.940 155 Q CB 0.528 28.993 28.738 -0.454 0.000 1.111 155 Q HN 0.460 nan 8.270 nan 0.000 0.513 156 E N 2.213 122.414 120.200 0.003 0.000 2.299 156 E HA 0.071 4.414 4.350 -0.012 0.000 0.272 156 E C -1.864 174.754 176.600 0.030 0.000 1.043 156 E CA -1.859 54.556 56.400 0.025 0.000 0.895 156 E CB 1.216 30.957 29.700 0.068 0.000 1.011 156 E HN -0.129 nan 8.360 nan 0.000 0.432 157 P HA -0.223 nan 4.420 nan 0.000 0.216 157 P C 0.625 177.944 177.300 0.033 0.000 1.153 157 P CA 2.093 65.210 63.100 0.028 0.000 0.858 157 P CB 0.146 31.861 31.700 0.025 0.000 0.789 158 A N -0.974 121.867 122.820 0.036 0.000 1.969 158 A HA -0.120 4.193 4.320 -0.012 0.000 0.218 158 A C 2.296 179.911 177.584 0.051 0.000 1.169 158 A CA 1.499 53.559 52.037 0.038 0.000 0.635 158 A CB -1.551 17.472 19.000 0.037 0.000 0.810 158 A HN 0.042 nan 8.150 nan 0.000 0.445 159 V N 0.165 120.115 119.914 0.061 0.000 2.323 159 V HA -0.229 3.884 4.120 -0.012 0.000 0.244 159 V C 2.397 178.537 176.094 0.077 0.000 1.041 159 V CA 1.911 64.257 62.300 0.077 0.000 1.025 159 V CB -0.641 31.221 31.823 0.065 0.000 0.656 159 V HN 0.578 nan 8.190 nan 0.000 0.451 160 I N 0.712 121.318 120.570 0.060 0.000 2.208 160 I HA -0.258 3.905 4.170 -0.012 0.000 0.245 160 I C 2.651 178.795 176.117 0.045 0.000 1.097 160 I CA 1.612 62.946 61.300 0.056 0.000 1.363 160 I CB -0.612 37.411 38.000 0.039 0.000 1.051 160 I HN 0.285 nan 8.210 nan 0.000 0.413 161 A N 0.923 123.764 122.820 0.036 0.000 1.933 161 A HA -0.093 4.220 4.320 -0.012 0.000 0.218 161 A C 2.448 180.046 177.584 0.022 0.000 1.175 161 A CA 1.775 53.823 52.037 0.018 0.000 0.628 161 A CB -1.382 17.623 19.000 0.009 0.000 0.814 161 A HN 0.463 nan 8.150 nan 0.000 0.444 162 G N -0.615 108.214 108.800 0.049 0.000 2.421 162 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.216 162 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.216 162 G C 1.479 176.431 174.900 0.087 0.000 1.171 162 G CA 1.018 46.159 45.100 0.069 0.000 0.775 162 G HN 0.514 nan 8.290 nan 0.000 0.543 163 Q N 0.613 120.483 119.800 0.117 0.000 2.170 163 Q HA -0.050 4.283 4.340 -0.012 0.000 0.203 163 Q C 2.675 178.690 176.000 0.025 0.000 0.976 163 Q CA 1.309 57.198 55.803 0.145 0.000 0.858 163 Q CB -1.115 27.744 28.738 0.201 0.000 0.907 163 Q HN 0.452 nan 8.270 nan 0.000 0.433 164 G N 1.144 109.945 108.800 0.001 0.000 2.498 164 G HA2 -0.097 3.856 3.960 -0.012 0.000 0.219 164 G HA3 -0.097 3.856 3.960 -0.012 0.000 0.219 164 G C 0.671 175.525 174.900 -0.078 0.000 1.119 164 G CA 0.080 45.159 45.100 -0.035 0.000 0.766 164 G HN 0.051 nan 8.290 nan 0.000 0.552 165 T N 0.189 114.679 114.554 -0.106 0.000 2.929 165 T HA 0.034 4.377 4.350 -0.012 0.000 0.271 165 T C 1.717 176.263 174.700 -0.258 0.000 1.085 165 T CA -0.369 61.567 62.100 -0.274 0.000 1.125 165 T CB -0.092 68.611 68.868 -0.275 0.000 0.874 165 T HN -0.396 nan 8.240 nan 0.000 0.494 166 I N 1.263 121.766 120.570 -0.112 0.000 2.194 166 I HA -0.241 3.922 4.170 -0.012 0.000 0.246 166 I C 1.793 177.859 176.117 -0.084 0.000 1.093 166 I CA 0.117 61.373 61.300 -0.075 0.000 1.355 166 I CB -0.023 37.931 38.000 -0.077 0.000 1.046 166 I HN -0.167 nan 8.210 nan 0.000 0.413 167 A N 0.586 123.353 122.820 -0.088 0.000 1.968 167 A HA 0.017 4.330 4.320 -0.012 0.000 0.217 167 A C 2.240 179.792 177.584 -0.053 0.000 1.169 167 A CA 1.204 53.204 52.037 -0.062 0.000 0.638 167 A CB -0.338 18.635 19.000 -0.045 0.000 0.812 167 A HN 0.209 nan 8.150 nan 0.000 0.446 168 L N -0.244 120.923 121.223 -0.094 0.000 2.083 168 L HA -0.217 4.116 4.340 -0.012 0.000 0.209 168 L C 3.152 180.008 176.870 -0.024 0.000 1.083 168 L CA 0.888 55.689 54.840 -0.065 0.000 0.752 168 L CB -0.198 41.758 42.059 -0.171 0.000 0.899 168 L HN 0.347 nan 8.230 nan 0.000 0.433 169 E N 0.352 120.525 120.200 -0.045 0.000 2.047 169 E HA -0.115 4.228 4.350 -0.012 0.000 0.191 169 E C 2.706 179.315 176.600 0.015 0.000 0.987 169 E CA 1.001 57.424 56.400 0.038 0.000 0.799 169 E CB -0.188 29.556 29.700 0.073 0.000 0.752 169 E HN 0.348 nan 8.360 nan 0.000 0.449 170 V N 2.570 122.476 119.914 -0.013 0.000 2.287 170 V HA -0.252 3.861 4.120 -0.012 0.000 0.248 170 V C 1.363 177.422 176.094 -0.058 0.000 1.053 170 V CA 1.341 63.620 62.300 -0.034 0.000 1.027 170 V CB -0.109 31.687 31.823 -0.046 0.000 0.646 170 V HN 0.037 nan 8.190 nan 0.000 0.447 171 L N -1.688 119.507 121.223 -0.046 0.000 2.191 171 L HA -0.195 4.098 4.340 -0.078 0.000 0.212 171 L C 1.589 178.436 176.870 -0.040 0.000 1.103 171 L CA 1.246 56.054 54.840 -0.052 0.000 0.769 171 L CB -0.601 41.437 42.059 -0.034 0.000 0.908 171 L HN 0.090 8.299 8.230 -0.035 0.000 0.438 172 N N -1.267 117.426 118.700 -0.012 0.000 2.173 172 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 172 N C 1.850 177.351 175.510 -0.015 0.000 1.025 172 N CA 1.558 54.609 53.050 0.001 0.000 0.852 172 N CB -0.433 38.076 38.487 0.036 0.000 0.998 172 N HN -0.218 8.060 8.380 0.001 0.103 0.427 173 Q N -0.323 119.467 119.800 -0.016 0.000 2.167 173 Q HA 0.038 4.371 4.340 -0.012 0.000 0.202 173 Q C -0.099 175.848 176.000 -0.088 0.000 0.970 173 Q CA 0.929 56.719 55.803 -0.021 0.000 0.855 173 Q CB 0.288 29.032 28.738 0.011 0.000 0.911 173 Q HN 0.071 nan 8.270 nan 0.000 0.438 174 V N 2.197 122.014 119.914 -0.162 0.000 2.313 174 V HA 0.250 4.363 4.120 -0.012 0.000 0.262 174 V C -1.677 174.269 176.094 -0.246 0.000 1.011 174 V CA -1.660 60.441 62.300 -0.331 0.000 0.858 174 V CB -0.065 31.423 31.823 -0.558 0.000 1.104 174 V HN -0.183 nan 8.190 nan 0.000 0.456 175 P HA -0.060 nan 4.420 nan 0.000 0.222 175 P C 1.003 178.238 177.300 -0.108 0.000 1.147 175 P CA 1.403 64.441 63.100 -0.104 0.000 0.790 175 P CB 0.240 31.902 31.700 -0.063 0.000 0.780 176 L N -0.761 120.379 121.223 -0.140 0.000 2.629 176 L HA 0.136 4.469 4.340 -0.012 0.000 0.230 176 L C 1.038 177.837 176.870 -0.118 0.000 1.151 176 L CA -0.529 54.249 54.840 -0.102 0.000 0.924 176 L CB 0.030 42.051 42.059 -0.063 0.000 1.137 176 L HN -0.189 nan 8.230 nan 0.000 0.457 177 V N 1.159 120.968 119.914 -0.175 0.000 2.694 177 V HA -0.128 3.985 4.120 -0.012 0.000 0.306 177 V C 0.910 176.957 176.094 -0.078 0.000 1.054 177 V CA 0.927 63.135 62.300 -0.154 0.000 1.161 177 V CB 0.896 32.610 31.823 -0.183 0.000 0.916 177 V HN 0.321 nan 8.190 nan 0.000 0.490 178 D N 5.848 126.225 120.400 -0.037 0.000 2.423 178 D HA 0.224 4.858 4.640 -0.012 0.000 0.212 178 D C 0.905 177.183 176.300 -0.036 0.000 1.060 178 D CA 0.486 54.474 54.000 -0.020 0.000 0.872 178 D CB 0.729 41.541 40.800 0.021 0.000 1.012 178 D HN 0.406 nan 8.370 nan 0.000 0.503 179 A N -0.069 122.736 122.820 -0.025 0.000 2.594 179 A HA 0.503 4.816 4.320 -0.012 0.000 0.296 179 A C -1.745 175.821 177.584 -0.030 0.000 1.061 179 A CA -0.394 51.605 52.037 -0.063 0.000 0.689 179 A CB 1.067 20.078 19.000 0.018 0.000 1.280 179 A HN -0.255 nan 8.150 nan 0.000 0.406 180 L N 0.915 122.100 121.223 -0.064 0.000 2.334 180 L HA 0.705 5.039 4.340 -0.012 0.000 0.276 180 L C -0.432 176.467 176.870 0.049 0.000 1.014 180 L CA -0.506 54.320 54.840 -0.023 0.000 0.815 180 L CB 1.999 44.027 42.059 -0.052 0.000 1.268 180 L HN 0.474 nan 8.230 nan 0.000 0.428 181 V N 4.085 124.035 119.914 0.060 0.000 2.448 181 V HA 0.447 4.560 4.120 -0.012 0.000 0.295 181 V C -0.274 175.846 176.094 0.044 0.000 1.025 181 V CA -0.627 61.740 62.300 0.111 0.000 0.859 181 V CB 1.843 33.695 31.823 0.048 0.000 0.988 181 V HN -0.007 nan 8.190 nan 0.000 0.431 182 V N 7.079 127.034 119.914 0.068 0.000 2.531 182 V HA 0.608 4.721 4.120 -0.012 0.000 0.301 182 V C -2.668 173.453 176.094 0.046 0.000 1.034 182 V CA -2.039 60.272 62.300 0.018 0.000 0.865 182 V CB 2.176 33.995 31.823 -0.008 0.000 0.995 182 V HN 0.336 nan 8.190 nan 0.000 0.424 183 P HA 0.203 nan 4.420 nan 0.000 0.271 183 P C -0.726 176.612 177.300 0.064 0.000 1.216 183 P CA 0.056 63.189 63.100 0.056 0.000 0.776 183 P CB 1.371 33.106 31.700 0.059 0.000 0.881 184 V N 2.806 122.771 119.914 0.084 0.000 2.487 184 V HA 0.717 4.830 4.120 -0.012 0.000 0.298 184 V C 0.407 176.560 176.094 0.098 0.000 1.028 184 V CA 0.118 62.474 62.300 0.093 0.000 0.860 184 V CB 1.382 33.266 31.823 0.102 0.000 0.991 184 V HN 0.754 nan 8.190 nan 0.000 0.427 185 G N 4.205 113.070 108.800 0.108 0.000 2.542 185 G HA2 0.308 4.261 3.960 -0.012 0.000 0.208 185 G HA3 0.308 4.261 3.960 -0.012 0.000 0.208 185 G C 1.101 176.066 174.900 0.109 0.000 1.976 185 G CA 0.487 45.649 45.100 0.104 0.000 0.722 185 G HN 1.073 nan 8.290 nan 0.000 0.798 186 G N -0.286 108.587 108.800 0.121 0.000 2.534 186 G HA2 0.347 4.300 3.960 -0.012 0.000 0.217 186 G HA3 0.347 4.300 3.960 -0.012 0.000 0.217 186 G C 1.295 176.270 174.900 0.124 0.000 1.128 186 G CA 1.134 46.313 45.100 0.132 0.000 0.784 186 G HN 1.912 nan 8.290 nan 0.000 0.542 187 G N -1.253 107.617 108.800 0.116 0.000 2.141 187 G HA2 0.023 3.976 3.960 -0.012 0.000 0.231 187 G HA3 0.023 3.976 3.960 -0.012 0.000 0.231 187 G C 0.794 175.742 174.900 0.081 0.000 0.984 187 G CA 0.280 45.439 45.100 0.099 0.000 0.660 187 G HN 1.024 nan 8.290 nan 0.000 0.525 191 A N 0.302 123.110 122.820 -0.020 0.000 1.873 191 A HA 0.153 4.466 4.320 -0.012 0.000 0.215 191 A C 2.063 179.617 177.584 -0.051 0.000 1.186 191 A CA 1.981 53.988 52.037 -0.050 0.000 0.616 191 A CB -1.375 17.602 19.000 -0.037 0.000 0.823 191 A HN 0.586 nan 8.150 nan 0.000 0.442 192 G N -0.088 108.698 108.800 -0.024 0.000 2.418 192 G HA2 -0.175 3.778 3.960 -0.012 0.000 0.217 192 G HA3 -0.175 3.778 3.960 -0.012 0.000 0.217 192 G C 1.530 176.415 174.900 -0.025 0.000 1.158 192 G CA 1.115 46.205 45.100 -0.016 0.000 0.771 192 G HN 0.466 nan 8.290 nan 0.000 0.545 193 I N 1.234 121.777 120.570 -0.045 0.000 2.252 193 I HA -0.135 4.028 4.170 -0.012 0.000 0.245 193 I C 3.282 179.370 176.117 -0.048 0.000 1.102 193 I CA 0.878 62.148 61.300 -0.051 0.000 1.385 193 I CB -0.168 37.790 38.000 -0.071 0.000 1.064 193 I HN 0.244 nan 8.210 nan 0.000 0.414 194 A N 1.118 123.901 122.820 -0.062 0.000 1.902 194 A HA -0.187 4.126 4.320 -0.012 0.000 0.217 194 A C 2.280 179.818 177.584 -0.077 0.000 1.181 194 A CA 1.368 53.356 52.037 -0.082 0.000 0.623 194 A CB -0.643 18.293 19.000 -0.108 0.000 0.818 194 A HN 0.307 nan 8.150 nan 0.000 0.443 195 I N 0.086 120.617 120.570 -0.065 0.000 2.208 195 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 195 I C 2.508 178.654 176.117 0.048 0.000 1.097 195 I CA 2.154 63.441 61.300 -0.021 0.000 1.363 195 I CB -1.693 36.312 38.000 0.008 0.000 1.051 195 I HN 0.290 nan 8.210 nan 0.000 0.413 196 T N 0.797 115.395 114.554 0.073 0.000 2.732 196 T HA -0.070 4.274 4.350 -0.012 0.000 0.261 196 T C 2.160 176.875 174.700 0.024 0.000 1.040 196 T CA 1.081 63.278 62.100 0.161 0.000 1.145 196 T CB -0.369 68.576 68.868 0.128 0.000 0.866 196 T HN 0.083 nan 8.240 nan 0.000 0.427 197 V N 1.742 121.641 119.914 -0.025 0.000 2.343 197 V HA -0.126 3.987 4.120 -0.012 0.000 0.247 197 V C 2.482 178.518 176.094 -0.096 0.000 1.051 197 V CA 1.388 63.648 62.300 -0.066 0.000 1.036 197 V CB -0.425 31.352 31.823 -0.075 0.000 0.654 197 V HN 0.317 nan 8.190 nan 0.000 0.451 198 K N 0.371 120.717 120.400 -0.090 0.000 2.288 198 K HA 0.096 4.409 4.320 -0.012 0.000 0.201 198 K C 2.078 178.605 176.600 -0.122 0.000 1.048 198 K CA 1.244 57.473 56.287 -0.095 0.000 0.956 198 K CB -0.645 31.807 32.500 -0.080 0.000 0.746 198 K HN 0.492 nan 8.250 nan 0.000 0.461 199 A N 0.698 123.417 122.820 -0.169 0.000 1.930 199 A HA 0.025 4.338 4.320 -0.012 0.000 0.215 199 A C 2.203 179.551 177.584 -0.394 0.000 1.176 199 A CA 0.758 52.611 52.037 -0.305 0.000 0.632 199 A CB -0.287 18.436 19.000 -0.461 0.000 0.819 199 A HN 0.151 nan 8.150 nan 0.000 0.445 200 L N -1.980 119.024 121.223 -0.365 0.000 2.168 200 L HA 0.153 4.486 4.340 -0.012 0.000 0.203 200 L C 1.221 177.994 176.870 -0.162 0.000 1.078 200 L CA 1.001 55.672 54.840 -0.282 0.000 0.780 200 L CB 0.163 42.103 42.059 -0.199 0.000 0.939 200 L HN 0.271 nan 8.230 nan 0.000 0.451 201 K N -0.355 119.967 120.400 -0.131 0.000 2.987 201 K HA 0.163 4.476 4.320 -0.012 0.000 0.224 201 K C -2.227 174.319 176.600 -0.091 0.000 1.209 201 K CA -0.811 55.418 56.287 -0.097 0.000 0.971 201 K CB 1.246 33.697 32.500 -0.081 0.000 1.252 201 K HN -0.235 nan 8.250 nan 0.000 0.580 202 P HA -0.080 nan 4.420 nan 0.000 0.230 202 P C 1.316 178.572 177.300 -0.075 0.000 1.158 202 P CA 0.710 63.760 63.100 -0.082 0.000 0.769 202 P CB 0.173 31.829 31.700 -0.073 0.000 0.807 203 S N 0.148 115.808 115.700 -0.067 0.000 2.447 203 S HA -0.002 4.461 4.470 -0.012 0.000 0.233 203 S C 1.025 175.582 174.600 -0.072 0.000 1.006 203 S CA -0.018 58.146 58.200 -0.059 0.000 0.957 203 S CB -0.573 62.599 63.200 -0.047 0.000 0.773 203 S HN -0.052 nan 8.310 nan 0.000 0.507 204 V N 4.003 123.866 119.914 -0.085 0.000 2.521 204 V HA 0.028 4.141 4.120 -0.012 0.000 0.286 204 V C -0.654 175.352 176.094 -0.148 0.000 1.034 204 V CA -0.776 61.462 62.300 -0.103 0.000 1.045 204 V CB 0.443 32.208 31.823 -0.097 0.000 0.974 204 V HN -0.316 nan 8.190 nan 0.000 0.480 205 K N 5.096 125.367 120.400 -0.215 0.000 2.185 205 K HA 0.220 4.535 4.320 -0.296 -0.172 0.271 205 K C 0.675 177.020 176.600 -0.425 0.000 1.013 205 K CA -0.652 55.395 56.287 -0.399 0.000 0.943 205 K CB 0.607 32.687 32.500 -0.701 0.000 0.998 205 K HN 0.167 8.209 8.250 -0.187 0.096 0.468 206 V N 5.707 125.385 119.914 -0.392 0.000 2.350 206 V HA 0.294 4.407 4.120 -0.012 0.000 0.285 206 V C -0.932 175.080 176.094 -0.137 0.000 1.014 206 V CA -0.629 61.534 62.300 -0.228 0.000 0.831 206 V CB 0.387 32.141 31.823 -0.115 0.000 1.000 206 V HN 0.487 nan 8.190 nan 0.000 0.433 207 Y N 3.639 124.020 120.300 0.135 0.000 2.393 207 Y HA 0.316 4.860 4.550 -0.011 0.000 0.341 207 Y C 0.648 176.669 175.900 0.201 0.000 0.988 207 Y CA -1.713 56.529 58.100 0.236 0.000 1.078 207 Y CB 1.097 39.809 38.460 0.421 0.000 1.203 207 Y HN -0.022 nan 8.280 nan 0.000 0.453 208 A N 3.616 126.656 122.820 0.368 0.000 2.293 208 A HA 0.374 4.687 4.320 -0.012 0.000 0.302 208 A C -0.602 177.164 177.584 0.304 0.000 1.119 208 A CA -0.867 51.323 52.037 0.255 0.000 0.823 208 A CB 0.637 19.750 19.000 0.187 0.000 1.097 208 A HN 0.095 nan 8.150 nan 0.000 0.491 209 A N 1.255 124.200 122.820 0.207 0.000 2.343 209 A HA 0.720 5.033 4.320 -0.012 0.000 0.316 209 A C -0.499 177.155 177.584 0.117 0.000 1.104 209 A CA -0.414 51.728 52.037 0.175 0.000 0.768 209 A CB 0.967 20.032 19.000 0.109 0.000 1.213 209 A HN 0.896 nan 8.150 nan 0.000 0.456 210 E N 2.687 122.947 120.200 0.099 0.000 2.331 210 E HA 0.529 4.872 4.350 -0.012 0.000 0.275 210 E C -2.994 173.619 176.600 0.022 0.000 0.895 210 E CA -2.197 54.243 56.400 0.067 0.000 0.753 210 E CB 2.656 32.410 29.700 0.090 0.000 1.216 210 E HN 0.354 nan 8.360 nan 0.000 0.434 211 P HA 0.083 nan 4.420 nan 0.000 0.271 211 P C 0.017 177.297 177.300 -0.034 0.000 1.216 211 P CA 0.041 63.128 63.100 -0.022 0.000 0.771 211 P CB 1.026 32.713 31.700 -0.022 0.000 0.864 212 S N 1.876 117.540 115.700 -0.060 0.000 2.400 212 S HA -0.155 4.308 4.470 -0.012 0.000 0.232 212 S C 1.418 175.991 174.600 -0.045 0.000 1.025 212 S CA 1.143 59.298 58.200 -0.076 0.000 0.993 212 S CB -0.702 62.446 63.200 -0.087 0.000 0.808 212 S HN 0.576 nan 8.310 nan 0.000 0.478 213 N N 0.935 119.613 118.700 -0.038 0.000 2.521 213 N HA 0.143 4.876 4.740 -0.012 0.000 0.188 213 N C 0.096 175.603 175.510 -0.004 0.000 1.146 213 N CA 0.391 53.426 53.050 -0.024 0.000 0.893 213 N CB 0.267 38.734 38.487 -0.034 0.000 0.975 213 N HN 0.316 nan 8.380 nan 0.000 0.451 214 A N 1.251 124.073 122.820 0.003 0.000 3.448 214 A HA 0.079 4.392 4.320 -0.012 0.000 0.232 214 A C -0.310 177.294 177.584 0.034 0.000 1.018 214 A CA -0.586 51.464 52.037 0.022 0.000 0.996 214 A CB -0.088 18.927 19.000 0.024 0.000 1.283 214 A HN 0.115 nan 8.150 nan 0.000 0.586 215 D N 0.208 120.631 120.400 0.037 0.000 2.561 215 D HA -0.039 4.595 4.640 -0.012 0.000 0.232 215 D C 0.611 176.969 176.300 0.098 0.000 1.198 215 D CA 0.324 54.364 54.000 0.066 0.000 0.826 215 D CB -0.137 40.688 40.800 0.041 0.000 0.992 215 D HN 0.546 nan 8.370 nan 0.000 0.490 216 D N -0.429 120.007 120.400 0.059 0.000 2.158 216 D HA -0.257 4.376 4.640 -0.012 0.000 0.197 216 D C 1.682 177.995 176.300 0.022 0.000 0.995 216 D CA 0.561 54.575 54.000 0.024 0.000 0.846 216 D CB -0.821 39.980 40.800 0.000 0.000 0.941 216 D HN 0.329 nan 8.370 nan 0.000 0.456 217 C N -0.288 119.057 119.300 0.076 0.000 2.466 217 C HA -0.121 4.332 4.460 -0.012 0.000 0.278 217 C C 2.639 177.701 174.990 0.120 0.000 1.288 217 C CA 0.547 59.627 59.018 0.102 0.000 1.722 217 C CB -1.681 26.142 27.740 0.138 0.000 2.017 217 C HN 0.399 nan 8.230 nan 0.000 0.488 218 Y N 1.450 121.763 120.300 0.022 0.000 2.128 218 Y HA -0.212 4.331 4.550 -0.011 0.000 0.284 218 Y C 2.582 178.475 175.900 -0.012 0.000 1.154 218 Y CA 2.216 60.319 58.100 0.005 0.000 1.149 218 Y CB -0.489 37.964 38.460 -0.011 0.000 0.976 218 Y HN 0.357 nan 8.280 nan 0.000 0.505 219 Q N -0.246 119.575 119.800 0.035 0.000 2.119 219 Q HA -0.143 4.190 4.340 -0.012 0.000 0.201 219 Q C 2.439 178.344 176.000 -0.160 0.000 0.972 219 Q CA 1.614 57.372 55.803 -0.075 0.000 0.847 219 Q CB -0.556 28.186 28.738 0.006 0.000 0.903 219 Q HN 0.478 nan 8.270 nan 0.000 0.433 220 S N 1.169 116.761 115.700 -0.181 0.000 2.359 220 S HA -0.114 4.350 4.470 -0.012 0.000 0.224 220 S C 1.846 176.343 174.600 -0.171 0.000 1.035 220 S CA 0.997 58.984 58.200 -0.356 0.000 1.018 220 S CB -0.071 62.727 63.200 -0.671 0.000 0.876 220 S HN 0.285 nan 8.310 nan 0.000 0.448 221 K N 0.530 120.940 120.400 0.017 0.000 2.063 221 K HA -0.052 4.261 4.320 -0.012 0.000 0.208 221 K C 2.084 178.669 176.600 -0.026 0.000 1.048 221 K CA 0.878 57.245 56.287 0.133 0.000 0.928 221 K CB -0.501 32.026 32.500 0.045 0.000 0.713 221 K HN 0.205 nan 8.250 nan 0.000 0.442 222 L N 1.451 122.554 121.223 -0.201 0.000 2.046 222 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 222 L C 1.875 178.686 176.870 -0.099 0.000 1.077 222 L CA 1.848 56.560 54.840 -0.213 0.000 0.747 222 L CB -0.164 41.690 42.059 -0.341 0.000 0.896 222 L HN -0.023 nan 8.230 nan 0.000 0.432 223 K N -1.150 119.197 120.400 -0.089 0.000 2.361 223 K HA 0.252 4.565 4.320 -0.012 0.000 0.196 223 K C 1.113 177.712 176.600 -0.000 0.000 1.039 223 K CA 0.704 56.958 56.287 -0.055 0.000 1.001 223 K CB 0.080 32.531 32.500 -0.082 0.000 0.795 223 K HN 0.389 nan 8.250 nan 0.000 0.495 224 G N 1.709 110.551 108.800 0.069 0.000 2.143 224 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.249 224 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.249 224 G C -0.349 174.714 174.900 0.271 0.000 0.981 224 G CA 0.792 46.014 45.100 0.203 0.000 0.665 224 G HN 0.396 nan 8.290 nan 0.000 0.528 225 K N -1.110 119.301 120.400 0.019 0.000 2.556 225 K HA 0.769 5.082 4.320 -0.012 0.000 0.274 225 K C 0.026 176.190 176.600 -0.727 0.000 0.966 225 K CA -1.270 54.911 56.287 -0.178 0.000 0.865 225 K CB 1.516 33.975 32.500 -0.068 0.000 1.444 225 K HN 0.171 nan 8.250 nan 0.000 0.433 229 N N 0.802 119.491 118.700 -0.018 0.000 2.447 229 N HA 0.080 4.813 4.740 -0.012 0.000 0.263 229 N C 1.082 176.581 175.510 -0.018 0.000 1.226 229 N CA 0.094 53.146 53.050 0.003 0.000 0.906 229 N CB 0.822 39.323 38.487 0.024 0.000 1.060 229 N HN 0.380 nan 8.380 nan 0.000 0.468 230 L N 1.887 123.103 121.223 -0.011 0.000 2.044 230 L HA -0.030 4.303 4.340 -0.012 0.000 0.205 230 L C 0.255 176.997 176.870 -0.215 0.000 1.075 230 L CA 1.148 55.929 54.840 -0.097 0.000 0.747 230 L CB -0.191 41.836 42.059 -0.053 0.000 0.903 230 L HN 0.486 nan 8.230 nan 0.000 0.435 231 Y N -0.823 119.471 120.300 -0.010 0.000 2.457 231 Y HA 0.335 4.879 4.550 -0.011 0.000 0.333 231 Y C -1.979 173.917 175.900 -0.006 0.000 1.119 231 Y CA -2.900 55.195 58.100 -0.008 0.000 1.143 231 Y CB 0.296 38.751 38.460 -0.008 0.000 1.230 231 Y HN -0.169 nan 8.280 nan 0.000 0.469 232 P HA 0.081 nan 4.420 nan 0.000 0.263 232 P C -2.543 174.807 177.300 0.083 0.000 1.195 232 P CA -0.842 62.308 63.100 0.083 0.000 0.762 232 P CB -0.044 31.697 31.700 0.068 0.000 0.799 233 P HA 0.058 nan 4.420 nan 0.000 0.267 233 P C -0.346 176.969 177.300 0.026 0.000 1.200 233 P CA 0.404 63.528 63.100 0.040 0.000 0.772 233 P CB 0.491 32.211 31.700 0.032 0.000 0.855 234 E N 1.310 121.515 120.200 0.009 0.000 2.092 234 E HA 0.432 4.776 4.350 -0.012 0.000 0.271 234 E C -0.334 176.254 176.600 -0.019 0.000 0.919 234 E CA -0.086 56.312 56.400 -0.004 0.000 0.760 234 E CB 1.543 31.236 29.700 -0.012 0.000 1.106 234 E HN 0.269 nan 8.360 nan 0.000 0.408 235 T N 1.964 116.504 114.554 -0.023 0.000 2.942 235 T HA 0.284 4.627 4.350 -0.012 0.000 0.327 235 T C -1.741 172.924 174.700 -0.059 0.000 1.360 235 T CA -0.562 61.510 62.100 -0.048 0.000 1.055 235 T CB 1.798 70.642 68.868 -0.039 0.000 1.261 235 T HN -0.107 nan 8.240 nan 0.000 0.485 236 I N 2.729 123.229 120.570 -0.117 0.000 2.614 236 I HA -0.104 4.010 4.170 -0.093 0.000 0.258 236 I C 1.255 177.316 176.117 -0.094 0.000 1.189 236 I CA 0.979 62.188 61.300 -0.152 0.000 1.462 236 I CB 0.329 38.107 38.000 -0.370 0.000 1.092 236 I HN 0.558 9.051 8.210 -0.151 -0.374 0.442 237 A N 0.993 123.766 122.820 -0.077 0.000 3.037 237 A HA 0.029 4.342 4.320 -0.012 0.000 0.272 237 A C 0.898 178.489 177.584 0.011 0.000 1.723 237 A CA -0.012 52.007 52.037 -0.031 0.000 1.413 237 A CB -1.343 17.639 19.000 -0.030 0.000 1.112 237 A HN 0.405 nan 8.150 nan 0.000 0.606 238 D N 0.517 120.933 120.400 0.028 0.000 2.309 238 D HA -0.059 4.574 4.640 -0.012 0.000 0.212 238 D C 1.256 177.591 176.300 0.058 0.000 0.968 238 D CA 1.259 55.285 54.000 0.043 0.000 0.882 238 D CB 0.100 40.934 40.800 0.056 0.000 0.918 238 D HN 0.372 nan 8.370 nan 0.000 0.503 239 G N 0.043 108.883 108.800 0.067 0.000 3.042 239 G HA2 0.137 4.090 3.960 -0.012 0.000 0.212 239 G HA3 0.137 4.090 3.960 -0.012 0.000 0.212 239 G C 0.829 175.781 174.900 0.087 0.000 1.166 239 G CA 0.352 45.501 45.100 0.081 0.000 0.767 239 G HN 0.426 nan 8.290 nan 0.000 0.546 240 V N -2.909 117.050 119.914 0.073 0.000 2.838 240 V HA 0.442 4.555 4.120 -0.012 0.000 0.363 240 V C 1.051 177.182 176.094 0.062 0.000 1.324 240 V CA -0.635 61.711 62.300 0.076 0.000 1.220 240 V CB 0.180 32.048 31.823 0.075 0.000 1.328 240 V HN 0.119 nan 8.190 nan 0.000 0.595 241 K N 0.485 120.920 120.400 0.058 0.000 2.305 241 K HA 0.224 4.537 4.320 -0.012 0.000 0.199 241 K C 0.943 177.576 176.600 0.054 0.000 1.047 241 K CA 0.345 56.661 56.287 0.050 0.000 0.976 241 K CB 0.178 32.705 32.500 0.044 0.000 0.765 241 K HN 0.528 nan 8.250 nan 0.000 0.474 242 S N 1.478 117.219 115.700 0.068 0.000 2.568 242 S HA 0.066 4.529 4.470 -0.012 0.000 0.282 242 S C 0.148 174.791 174.600 0.072 0.000 1.338 242 S CA -0.367 57.879 58.200 0.075 0.000 1.045 242 S CB 1.073 64.337 63.200 0.106 0.000 0.873 242 S HN 0.091 nan 8.310 nan 0.000 0.516 243 S N 2.075 117.812 115.700 0.062 0.000 2.603 243 S HA 0.339 4.802 4.470 -0.012 0.000 0.268 243 S C 0.794 175.439 174.600 0.074 0.000 1.317 243 S CA -0.816 57.414 58.200 0.051 0.000 1.012 243 S CB 0.168 63.380 63.200 0.020 0.000 0.926 243 S HN 0.636 nan 8.310 nan 0.000 0.539 244 I N -0.024 120.587 120.570 0.068 0.000 2.993 244 I HA 0.569 4.732 4.170 -0.012 0.000 0.286 244 I C 0.703 176.869 176.117 0.081 0.000 1.215 244 I CA -0.357 61.000 61.300 0.096 0.000 1.393 244 I CB -0.138 37.940 38.000 0.130 0.000 1.371 244 I HN 0.563 nan 8.210 nan 0.000 0.602 245 G N 3.519 112.382 108.800 0.106 0.000 3.013 245 G HA2 0.521 4.474 3.960 -0.012 0.000 0.278 245 G HA3 0.521 4.474 3.960 -0.012 0.000 0.278 245 G C 0.281 175.251 174.900 0.117 0.000 1.353 245 G CA -1.053 44.095 45.100 0.080 0.000 1.043 245 G HN 0.740 nan 8.290 nan 0.000 0.523 246 L N -0.082 121.188 121.223 0.077 0.000 2.201 246 L HA -0.025 4.308 4.340 -0.012 0.000 0.212 246 L C 2.199 179.139 176.870 0.117 0.000 1.105 246 L CA 0.659 55.566 54.840 0.112 0.000 0.775 246 L CB -0.120 41.977 42.059 0.064 0.000 0.913 246 L HN 0.352 nan 8.230 nan 0.000 0.440 247 N N -0.909 117.831 118.700 0.068 0.000 2.368 247 N HA -0.080 4.653 4.740 -0.012 0.000 0.176 247 N C 1.971 177.521 175.510 0.067 0.000 1.021 247 N CA 1.653 54.737 53.050 0.058 0.000 0.888 247 N CB -0.256 38.241 38.487 0.017 0.000 0.995 247 N HN 0.363 nan 8.380 nan 0.000 0.437 248 T N -2.530 112.074 114.554 0.083 0.000 3.035 248 T HA -0.054 4.290 4.350 -0.012 0.000 0.259 248 T C 1.656 176.418 174.700 0.103 0.000 1.078 248 T CA -0.058 62.085 62.100 0.071 0.000 1.132 248 T CB -0.439 68.478 68.868 0.081 0.000 0.900 248 T HN 0.391 nan 8.240 nan 0.000 0.480 249 W N 3.255 124.557 121.300 0.003 0.000 2.333 249 W HA -0.093 4.561 4.660 -0.009 0.000 0.316 249 W C -1.694 174.828 176.519 0.005 0.000 1.215 249 W CA 1.260 58.607 57.345 0.004 0.000 1.278 249 W CB -1.269 28.197 29.460 0.010 0.000 1.154 249 W HN 0.277 nan 8.180 nan 0.000 0.486 250 P HA -0.199 nan 4.420 nan 0.000 0.215 250 P C 1.775 178.832 177.300 -0.404 0.000 1.153 250 P CA 2.195 65.021 63.100 -0.456 0.000 0.853 250 P CB -0.380 31.302 31.700 -0.030 0.000 0.788 251 I N -1.214 119.125 120.570 -0.385 0.000 2.163 251 I HA -0.236 3.927 4.170 -0.012 0.000 0.243 251 I C 2.319 178.192 176.117 -0.407 0.000 1.085 251 I CA 1.494 62.439 61.300 -0.592 0.000 1.347 251 I CB -0.618 37.111 38.000 -0.451 0.000 1.044 251 I HN -0.131 nan 8.210 nan 0.000 0.408 252 I N 0.227 120.624 120.570 -0.287 0.000 2.226 252 I HA -0.282 3.881 4.170 -0.012 0.000 0.245 252 I C 2.805 178.745 176.117 -0.294 0.000 1.100 252 I CA 1.159 62.350 61.300 -0.182 0.000 1.374 252 I CB -0.451 37.565 38.000 0.027 0.000 1.057 252 I HN 0.190 nan 8.210 nan 0.000 0.413 253 R N 0.987 121.082 120.500 -0.675 0.000 2.096 253 R HA -0.228 4.106 4.340 -0.012 0.000 0.240 253 R C 1.533 177.626 176.300 -0.346 0.000 1.139 253 R CA 2.333 57.983 56.100 -0.751 0.000 0.952 253 R CB -0.125 29.392 30.300 -1.306 0.000 0.854 253 R HN 0.330 nan 8.270 nan 0.000 0.436 254 D N -0.683 119.531 120.400 -0.308 0.000 2.301 254 D HA 0.027 4.661 4.640 -0.012 0.000 0.206 254 D C 1.528 177.748 176.300 -0.134 0.000 0.979 254 D CA 0.727 54.628 54.000 -0.164 0.000 0.874 254 D CB 0.379 41.142 40.800 -0.062 0.000 0.968 254 D HN 0.291 nan 8.370 nan 0.000 0.510 255 L N -0.239 120.875 121.223 -0.182 0.000 2.781 255 L HA 0.341 4.675 4.340 -0.012 0.000 0.245 255 L C 0.160 176.966 176.870 -0.107 0.000 1.118 255 L CA -0.118 54.635 54.840 -0.146 0.000 0.918 255 L CB 0.599 42.538 42.059 -0.201 0.000 1.246 255 L HN -0.686 nan 8.230 nan 0.000 0.526 256 V N 1.612 121.472 119.914 -0.090 0.000 2.509 256 V HA 0.139 4.252 4.120 -0.012 0.000 0.284 256 V C 0.696 176.792 176.094 0.003 0.000 1.047 256 V CA -0.754 61.526 62.300 -0.033 0.000 0.952 256 V CB 1.144 32.969 31.823 0.003 0.000 0.988 256 V HN -0.300 nan 8.190 nan 0.000 0.469 257 D N 1.821 122.242 120.400 0.034 0.000 2.162 257 D HA 0.039 4.672 4.640 -0.012 0.000 0.203 257 D C 0.302 176.707 176.300 0.175 0.000 0.967 257 D CA 1.252 55.303 54.000 0.084 0.000 0.840 257 D CB 0.546 41.362 40.800 0.027 0.000 0.972 257 D HN 0.629 nan 8.370 nan 0.000 0.482 258 D N -1.276 119.283 120.400 0.266 0.000 2.710 258 D HA 0.348 4.981 4.640 -0.012 0.000 0.276 258 D C -1.529 174.799 176.300 0.046 0.000 1.267 258 D CA -0.526 53.520 54.000 0.076 0.000 0.772 258 D CB 1.717 42.468 40.800 -0.081 0.000 1.299 258 D HN -0.204 nan 8.370 nan 0.000 0.421 259 I N 1.498 121.976 120.570 -0.153 0.000 2.499 259 I HA 0.415 4.578 4.170 -0.012 0.000 0.288 259 I C -0.905 175.110 176.117 -0.170 0.000 1.048 259 I CA -0.732 60.571 61.300 0.005 0.000 1.062 259 I CB 1.645 39.743 38.000 0.164 0.000 1.238 259 I HN 0.150 nan 8.210 nan 0.000 0.426 260 F N 3.121 123.174 119.950 0.172 0.000 2.444 260 F HA 0.436 4.956 4.527 -0.012 0.000 0.342 260 F C 0.735 176.546 175.800 0.018 0.000 1.121 260 F CA -0.728 57.340 58.000 0.114 0.000 0.997 260 F CB 2.132 41.217 39.000 0.142 0.000 1.130 260 F HN 0.353 nan 8.300 nan 0.000 0.454 261 T N 0.579 115.148 114.554 0.026 0.000 2.907 261 T HA 0.777 5.120 4.350 -0.012 0.000 0.284 261 T C -0.592 174.093 174.700 -0.025 0.000 1.004 261 T CA -0.735 61.321 62.100 -0.074 0.000 1.063 261 T CB 1.475 70.167 68.868 -0.292 0.000 0.992 261 T HN 0.567 nan 8.240 nan 0.000 0.483 262 V N -0.164 119.731 119.914 -0.032 0.000 2.709 262 V HA 0.787 4.900 4.120 -0.012 0.000 0.308 262 V C 0.366 176.424 176.094 -0.059 0.000 1.062 262 V CA -0.915 61.363 62.300 -0.036 0.000 0.901 262 V CB 1.005 32.810 31.823 -0.030 0.000 1.003 262 V HN 1.233 nan 8.190 nan 0.000 0.425 263 T N -0.017 114.499 114.554 -0.063 0.000 2.813 263 T HA 0.292 4.635 4.350 -0.012 0.000 0.297 263 T C 0.900 175.546 174.700 -0.090 0.000 1.036 263 T CA -0.020 62.037 62.100 -0.071 0.000 1.044 263 T CB 0.988 69.819 68.868 -0.062 0.000 0.993 263 T HN 0.755 nan 8.240 nan 0.000 0.535 264 E N 0.787 120.929 120.200 -0.098 0.000 2.097 264 E HA -0.190 4.153 4.350 -0.012 0.000 0.196 264 E C 1.699 178.206 176.600 -0.154 0.000 1.000 264 E CA 1.801 58.119 56.400 -0.136 0.000 0.804 264 E CB -0.487 29.138 29.700 -0.125 0.000 0.740 264 E HN 0.918 nan 8.360 nan 0.000 0.454 265 D N 0.525 120.861 120.400 -0.107 0.000 2.117 265 D HA -0.144 4.489 4.640 -0.012 0.000 0.197 265 D C 1.776 178.017 176.300 -0.098 0.000 0.987 265 D CA 1.225 55.171 54.000 -0.091 0.000 0.829 265 D CB 0.143 40.911 40.800 -0.053 0.000 0.961 265 D HN 0.188 nan 8.370 nan 0.000 0.460 266 E N -0.372 119.774 120.200 -0.090 0.000 2.110 266 E HA -0.139 4.204 4.350 -0.012 0.000 0.193 266 E C 2.273 178.802 176.600 -0.119 0.000 0.988 266 E CA 0.672 57.020 56.400 -0.086 0.000 0.804 266 E CB -0.002 29.658 29.700 -0.067 0.000 0.745 266 E HN 0.449 nan 8.360 nan 0.000 0.458 267 I N 1.130 121.608 120.570 -0.152 0.000 2.202 267 I HA -0.279 3.884 4.170 -0.012 0.000 0.242 267 I C 2.219 178.164 176.117 -0.287 0.000 1.091 267 I CA 1.226 62.408 61.300 -0.197 0.000 1.368 267 I CB -0.159 37.714 38.000 -0.212 0.000 1.058 267 I HN 0.003 nan 8.210 nan 0.000 0.410 268 K N 0.099 120.289 120.400 -0.349 0.000 2.057 268 K HA -0.151 4.162 4.320 -0.012 0.000 0.207 268 K C 2.248 178.760 176.600 -0.146 0.000 1.049 268 K CA 1.602 57.627 56.287 -0.437 0.000 0.931 268 K CB -0.377 31.906 32.500 -0.361 0.000 0.714 268 K HN 0.368 nan 8.250 nan 0.000 0.440 269 C N 0.641 119.881 119.300 -0.101 0.000 2.429 269 C HA -0.087 4.366 4.460 -0.012 0.000 0.277 269 C C 2.930 177.865 174.990 -0.092 0.000 1.262 269 C CA 0.928 59.911 59.018 -0.059 0.000 1.733 269 C CB -0.892 26.821 27.740 -0.046 0.000 2.010 269 C HN 0.559 nan 8.230 nan 0.000 0.483 270 A N 0.059 122.808 122.820 -0.119 0.000 1.930 270 A HA -0.131 4.182 4.320 -0.012 0.000 0.217 270 A C 2.179 179.657 177.584 -0.177 0.000 1.175 270 A CA 2.332 54.296 52.037 -0.121 0.000 0.627 270 A CB -0.985 17.952 19.000 -0.105 0.000 0.815 270 A HN 0.566 nan 8.150 nan 0.000 0.443 271 T N 0.073 114.477 114.554 -0.250 0.000 2.708 271 T HA -0.171 4.172 4.350 -0.012 0.000 0.266 271 T C 1.764 176.048 174.700 -0.693 0.000 1.037 271 T CA 0.360 62.204 62.100 -0.428 0.000 1.146 271 T CB -0.248 68.362 68.868 -0.430 0.000 0.865 271 T HN -0.038 nan 8.240 nan 0.000 0.435 272 Q N 0.052 119.569 119.800 -0.471 0.000 2.135 272 Q HA -0.094 4.239 4.340 -0.012 0.000 0.204 272 Q C 2.042 177.971 176.000 -0.119 0.000 0.981 272 Q CA 0.845 56.452 55.803 -0.326 0.000 0.856 272 Q CB 0.163 28.858 28.738 -0.072 0.000 0.902 272 Q HN 0.379 nan 8.270 nan 0.000 0.425 273 L N -0.227 120.930 121.223 -0.110 0.000 2.046 273 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 273 L C 2.140 178.980 176.870 -0.049 0.000 1.077 273 L CA 1.400 56.205 54.840 -0.057 0.000 0.747 273 L CB -0.496 41.525 42.059 -0.064 0.000 0.896 273 L HN 0.085 nan 8.230 nan 0.000 0.432 274 V N -1.320 118.538 119.914 -0.093 0.000 2.343 274 V HA -0.274 3.839 4.120 -0.012 0.000 0.247 274 V C 2.284 178.441 176.094 0.105 0.000 1.051 274 V CA 1.814 64.074 62.300 -0.066 0.000 1.036 274 V CB -0.872 30.891 31.823 -0.100 0.000 0.654 274 V HN 0.542 nan 8.190 nan 0.000 0.451 275 W N 0.718 122.003 121.300 -0.025 0.000 2.354 275 W HA -0.106 4.547 4.660 -0.012 0.000 0.315 275 W C 2.565 179.068 176.519 -0.028 0.000 1.206 275 W CA 1.289 58.623 57.345 -0.018 0.000 1.290 275 W CB -1.064 28.394 29.460 -0.003 0.000 1.152 275 W HN 0.341 nan 8.180 nan 0.000 0.489 276 E N -0.621 119.714 120.200 0.224 0.000 2.107 276 E HA -0.097 4.246 4.350 -0.012 0.000 0.191 276 E C 1.289 177.922 176.600 0.055 0.000 0.982 276 E CA 0.752 57.221 56.400 0.115 0.000 0.809 276 E CB 0.029 29.782 29.700 0.088 0.000 0.756 276 E HN -0.092 nan 8.360 nan 0.000 0.459 280 L N 1.723 123.001 121.223 0.091 0.000 2.298 280 L HA 0.309 4.642 4.340 -0.012 0.000 0.284 280 L C -1.094 175.870 176.870 0.157 0.000 1.013 280 L CA -0.741 54.154 54.840 0.091 0.000 0.824 280 L CB 1.118 43.185 42.059 0.014 0.000 1.221 280 L HN -0.305 nan 8.230 nan 0.000 0.418 281 L N 5.089 126.352 121.223 0.067 0.000 2.423 281 L HA 0.169 4.391 4.340 -0.196 0.000 0.249 281 L C 0.794 177.774 176.870 0.183 0.000 1.276 281 L CA -0.019 54.810 54.840 -0.018 0.000 1.199 281 L CB -0.241 41.718 42.059 -0.167 0.000 1.407 281 L HN 0.035 8.301 8.230 0.060 0.000 0.410 282 I N 0.492 121.290 120.570 0.380 0.000 2.696 282 I HA 0.319 4.482 4.170 -0.012 0.000 0.284 282 I C 0.484 176.857 176.117 0.427 0.000 1.129 282 I CA -0.294 61.190 61.300 0.307 0.000 1.410 282 I CB 0.491 38.604 38.000 0.188 0.000 1.399 282 I HN 0.454 nan 8.210 nan 0.000 0.579 283 E N 4.918 125.278 120.200 0.266 0.000 2.345 283 E HA 0.315 4.658 4.350 -0.012 0.000 0.259 283 E C -2.200 174.516 176.600 0.194 0.000 1.117 283 E CA -1.771 54.790 56.400 0.269 0.000 0.913 283 E CB 0.477 30.291 29.700 0.189 0.000 1.057 283 E HN 0.405 nan 8.360 nan 0.000 0.432 284 P HA -0.133 nan 4.420 nan 0.000 0.218 284 P C 1.061 178.355 177.300 -0.011 0.000 1.148 284 P CA 1.324 64.428 63.100 0.006 0.000 0.822 284 P CB -0.008 31.644 31.700 -0.080 0.000 0.784 285 T N -0.337 114.241 114.554 0.039 0.000 2.759 285 T HA -0.172 4.171 4.350 -0.012 0.000 0.269 285 T C 1.849 176.580 174.700 0.053 0.000 1.042 285 T CA 1.739 63.866 62.100 0.045 0.000 1.140 285 T CB -0.863 68.053 68.868 0.080 0.000 0.864 285 T HN 0.093 nan 8.240 nan 0.000 0.455 286 A N 0.992 123.856 122.820 0.073 0.000 2.119 286 A HA 0.269 4.582 4.320 -0.012 0.000 0.217 286 A C 2.423 180.030 177.584 0.038 0.000 1.153 286 A CA 1.270 53.351 52.037 0.074 0.000 0.692 286 A CB -0.818 18.240 19.000 0.097 0.000 0.799 286 A HN 0.512 nan 8.150 nan 0.000 0.458 287 G N -0.953 107.846 108.800 -0.001 0.000 2.744 287 G HA2 0.128 4.081 3.960 -0.012 0.000 0.211 287 G HA3 0.128 4.081 3.960 -0.012 0.000 0.211 287 G C 1.220 176.088 174.900 -0.053 0.000 1.143 287 G CA 0.845 45.914 45.100 -0.051 0.000 0.788 287 G HN 0.263 nan 8.290 nan 0.000 0.534 288 V N 1.362 121.259 119.914 -0.029 0.000 2.307 288 V HA -0.051 4.062 4.120 -0.012 0.000 0.245 288 V C 3.062 179.145 176.094 -0.018 0.000 1.045 288 V CA 2.102 64.388 62.300 -0.025 0.000 1.024 288 V CB -0.776 31.048 31.823 0.000 0.000 0.651 288 V HN 0.394 nan 8.190 nan 0.000 0.449 289 G N -0.317 108.480 108.800 -0.004 0.000 2.422 289 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.218 289 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.218 289 G C 1.614 176.472 174.900 -0.069 0.000 1.140 289 G CA 1.165 46.252 45.100 -0.022 0.000 0.775 289 G HN 0.393 nan 8.290 nan 0.000 0.545 290 V N 1.567 121.466 119.914 -0.024 0.000 2.307 290 V HA -0.097 4.016 4.120 -0.012 0.000 0.245 290 V C 3.314 179.355 176.094 -0.088 0.000 1.045 290 V CA 1.863 64.153 62.300 -0.016 0.000 1.024 290 V CB -0.986 30.860 31.823 0.038 0.000 0.651 290 V HN 0.439 nan 8.190 nan 0.000 0.449 291 A N 0.306 123.077 122.820 -0.083 0.000 1.917 291 A HA -0.193 4.120 4.320 -0.012 0.000 0.219 291 A C 2.442 179.955 177.584 -0.118 0.000 1.182 291 A CA 2.366 54.348 52.037 -0.092 0.000 0.633 291 A CB -0.860 18.092 19.000 -0.080 0.000 0.819 291 A HN 0.598 nan 8.150 nan 0.000 0.448 292 A N -0.698 122.041 122.820 -0.135 0.000 1.883 292 A HA -0.038 4.275 4.320 -0.012 0.000 0.217 292 A C 2.196 179.503 177.584 -0.461 0.000 1.186 292 A CA 1.903 53.828 52.037 -0.186 0.000 0.624 292 A CB -0.922 18.008 19.000 -0.117 0.000 0.822 292 A HN 0.465 nan 8.150 nan 0.000 0.444 293 V N -0.223 119.321 119.914 -0.617 0.000 2.667 293 V HA -0.149 3.964 4.120 -0.012 0.000 0.252 293 V C 2.257 178.072 176.094 -0.464 0.000 1.065 293 V CA 1.532 63.240 62.300 -0.986 0.000 1.083 293 V CB -0.595 30.749 31.823 -0.799 0.000 0.692 293 V HN 0.537 nan 8.190 nan 0.000 0.468 294 L N 0.531 121.605 121.223 -0.248 0.000 2.554 294 L HA 0.067 4.401 4.340 -0.012 0.000 0.226 294 L C 1.466 178.296 176.870 -0.066 0.000 1.137 294 L CA 0.157 54.926 54.840 -0.118 0.000 0.863 294 L CB -0.304 41.706 42.059 -0.082 0.000 0.985 294 L HN 0.451 nan 8.230 nan 0.000 0.451 295 S N -1.408 114.253 115.700 -0.065 0.000 2.603 295 S HA 0.082 4.545 4.470 -0.012 0.000 0.268 295 S C 1.033 175.667 174.600 0.057 0.000 1.317 295 S CA -0.742 57.462 58.200 0.007 0.000 1.012 295 S CB 1.150 64.373 63.200 0.039 0.000 0.926 295 S HN 0.100 nan 8.310 nan 0.000 0.539 296 Q N 0.743 120.586 119.800 0.072 0.000 2.061 296 Q HA -0.187 4.147 4.340 -0.012 0.000 0.204 296 Q C 1.942 178.021 176.000 0.133 0.000 0.984 296 Q CA 2.199 58.053 55.803 0.085 0.000 0.846 296 Q CB -0.932 27.851 28.738 0.075 0.000 0.902 296 Q HN 0.990 nan 8.270 nan 0.000 0.421 297 H N -0.207 118.920 119.070 0.095 0.000 2.387 297 H HA -0.124 4.425 4.556 -0.012 0.000 0.299 297 H C 1.558 176.981 175.328 0.158 0.000 1.099 297 H CA 1.268 57.405 56.048 0.149 0.000 1.315 297 H CB -0.392 29.500 29.762 0.216 0.000 1.380 297 H HN 0.168 nan 8.280 nan 0.000 0.513 298 F N 1.049 120.921 119.950 -0.130 0.000 2.333 298 F HA -0.167 4.352 4.527 -0.012 0.000 0.300 298 F C 2.161 177.815 175.800 -0.243 0.000 1.083 298 F CA 1.139 58.907 58.000 -0.386 0.000 1.395 298 F CB -0.059 38.625 39.000 -0.526 0.000 1.056 298 F HN 0.283 nan 8.300 nan 0.000 0.529 299 Q N -1.018 118.757 119.800 -0.042 0.000 2.364 299 Q HA -0.170 4.163 4.340 -0.012 0.000 0.209 299 Q C 2.078 177.998 176.000 -0.134 0.000 0.977 299 Q CA 1.713 57.483 55.803 -0.055 0.000 0.885 299 Q CB -0.387 28.346 28.738 -0.007 0.000 0.941 299 Q HN 0.498 nan 8.270 nan 0.000 0.464 300 T N -2.850 111.571 114.554 -0.222 0.000 3.113 300 T HA 0.086 4.430 4.350 -0.012 0.000 0.256 300 T C 0.804 175.353 174.700 -0.252 0.000 1.131 300 T CA -0.240 61.723 62.100 -0.228 0.000 1.074 300 T CB -0.092 68.602 68.868 -0.290 0.000 0.944 300 T HN -0.119 nan 8.240 nan 0.000 0.516 301 V N 3.120 122.806 119.914 -0.380 0.000 2.655 301 V HA 0.233 4.346 4.120 -0.012 0.000 0.300 301 V C 1.027 177.005 176.094 -0.194 0.000 1.044 301 V CA -0.457 61.620 62.300 -0.372 0.000 1.095 301 V CB 0.858 32.198 31.823 -0.804 0.000 0.952 301 V HN 0.645 nan 8.190 nan 0.000 0.485 302 S N 7.165 122.803 115.700 -0.103 0.000 2.558 302 S HA 0.093 4.556 4.470 -0.012 0.000 0.288 302 S C -0.912 173.667 174.600 -0.034 0.000 1.318 302 S CA -0.634 57.535 58.200 -0.051 0.000 1.056 302 S CB 0.706 63.894 63.200 -0.020 0.000 0.853 302 S HN 0.700 nan 8.310 nan 0.000 0.505 303 P HA -0.034 nan 4.420 nan 0.000 0.228 303 P C 0.814 178.120 177.300 0.010 0.000 1.151 303 P CA 0.697 63.795 63.100 -0.003 0.000 0.770 303 P CB 0.071 31.770 31.700 -0.002 0.000 0.786 304 E N -0.078 120.126 120.200 0.008 0.000 2.268 304 E HA -0.024 4.319 4.350 -0.012 0.000 0.195 304 E C 0.653 177.269 176.600 0.027 0.000 0.995 304 E CA 0.513 56.921 56.400 0.015 0.000 0.836 304 E CB -0.339 29.366 29.700 0.009 0.000 0.763 304 E HN 0.163 nan 8.360 nan 0.000 0.491 305 V N 2.863 122.798 119.914 0.035 0.000 2.229 305 V HA 0.039 4.152 4.120 -0.012 0.000 0.245 305 V C 1.412 177.558 176.094 0.087 0.000 1.243 305 V CA 0.334 62.674 62.300 0.066 0.000 1.176 305 V CB 0.365 32.246 31.823 0.097 0.000 1.323 305 V HN 0.076 nan 8.190 nan 0.000 0.499 306 K N 4.373 124.820 120.400 0.078 0.000 2.240 306 K HA 0.200 4.513 4.320 -0.012 0.000 0.202 306 K C 0.741 177.415 176.600 0.122 0.000 1.053 306 K CA 0.100 56.439 56.287 0.088 0.000 0.973 306 K CB 0.551 33.093 32.500 0.070 0.000 0.924 306 K HN 0.395 nan 8.250 nan 0.000 0.477 307 N N 1.830 120.610 118.700 0.134 0.000 2.462 307 N HA 0.160 4.893 4.740 -0.012 0.000 0.242 307 N C -0.657 174.956 175.510 0.171 0.000 1.010 307 N CA 0.012 53.193 53.050 0.218 0.000 0.939 307 N CB 0.633 39.216 38.487 0.160 0.000 1.127 307 N HN -0.184 nan 8.380 nan 0.000 0.509 308 I N 2.638 123.336 120.570 0.214 0.000 2.436 308 I HA 0.235 4.398 4.170 -0.012 0.000 0.289 308 I C 0.712 176.880 176.117 0.085 0.000 1.010 308 I CA -0.729 60.643 61.300 0.120 0.000 1.098 308 I CB 0.462 38.508 38.000 0.076 0.000 1.266 308 I HN -0.038 nan 8.210 nan 0.000 0.434 309 C N 8.870 128.184 119.300 0.023 0.000 2.273 309 C HA 0.553 5.006 4.460 -0.012 0.000 0.328 309 C C -1.048 173.886 174.990 -0.093 0.000 1.275 309 C CA -1.408 57.592 59.018 -0.031 0.000 1.704 309 C CB 0.097 27.819 27.740 -0.031 0.000 2.326 309 C HN 0.243 nan 8.230 nan 0.000 0.517 310 I N 7.096 127.546 120.570 -0.200 0.000 2.336 310 I HA 0.224 4.483 4.170 -0.094 -0.145 0.292 310 I C 0.184 176.277 176.117 -0.041 0.000 0.991 310 I CA -0.420 60.793 61.300 -0.146 0.000 1.227 310 I CB 1.509 39.381 38.000 -0.212 0.000 1.366 310 I HN 0.189 8.188 8.210 -0.351 0.000 0.466 311 V N 8.443 128.347 119.914 -0.016 0.000 2.405 311 V HA 0.211 4.324 4.120 -0.012 0.000 0.264 311 V C 0.645 176.765 176.094 0.043 0.000 1.048 311 V CA -0.776 61.525 62.300 0.000 0.000 0.966 311 V CB -0.440 31.344 31.823 -0.065 0.000 1.015 311 V HN -0.210 nan 8.190 nan 0.000 0.477 312 L N 5.388 126.660 121.223 0.081 0.000 2.334 312 L HA 0.187 4.520 4.340 -0.012 0.000 0.286 312 L C 1.592 178.511 176.870 0.082 0.000 1.108 312 L CA -0.085 54.806 54.840 0.085 0.000 0.875 312 L CB 0.837 42.939 42.059 0.072 0.000 1.246 312 L HN 0.865 nan 8.230 nan 0.000 0.439 313 S N 0.822 116.592 115.700 0.117 0.000 2.428 313 S HA 0.139 4.602 4.470 -0.012 0.000 0.230 313 S C 0.859 175.625 174.600 0.277 0.000 1.014 313 S CA 0.329 58.665 58.200 0.227 0.000 0.957 313 S CB 0.232 63.584 63.200 0.253 0.000 0.784 313 S HN 0.666 nan 8.310 nan 0.000 0.499 314 G N -1.390 107.511 108.800 0.167 0.000 2.632 314 G HA2 0.510 4.463 3.960 -0.012 0.000 0.292 314 G HA3 0.510 4.463 3.960 -0.012 0.000 0.292 314 G C -0.263 174.701 174.900 0.107 0.000 1.465 314 G CA -0.269 44.909 45.100 0.130 0.000 0.824 314 G HN 0.432 nan 8.290 nan 0.000 0.509 315 G N -0.339 108.519 108.800 0.096 0.000 3.969 315 G HA2 0.218 4.171 3.960 -0.012 0.000 0.291 315 G HA3 0.218 4.171 3.960 -0.012 0.000 0.291 315 G C -0.109 174.853 174.900 0.104 0.000 1.016 315 G CA -0.337 44.826 45.100 0.105 0.000 0.819 315 G HN 0.364 nan 8.290 nan 0.000 0.493 316 N N 1.454 120.216 118.700 0.103 0.000 2.807 316 N HA 0.262 4.996 4.740 -0.012 0.000 0.259 316 N C -0.884 174.694 175.510 0.112 0.000 1.149 316 N CA 0.151 53.257 53.050 0.093 0.000 1.042 316 N CB 1.888 40.424 38.487 0.083 0.000 1.367 316 N HN 0.109 nan 8.380 nan 0.000 0.516 317 V N 1.127 121.109 119.914 0.114 0.000 2.680 317 V HA 0.303 4.416 4.120 -0.012 0.000 0.309 317 V C -0.922 175.228 176.094 0.093 0.000 1.052 317 V CA -0.931 61.459 62.300 0.149 0.000 0.908 317 V CB 2.200 34.175 31.823 0.253 0.000 1.001 317 V HN 0.278 nan 8.190 nan 0.000 0.431 318 D N 5.610 126.074 120.400 0.107 0.000 2.352 318 D HA 0.256 4.889 4.640 -0.012 0.000 0.245 318 D C 1.281 177.603 176.300 0.038 0.000 1.224 318 D CA 0.146 54.184 54.000 0.063 0.000 0.879 318 D CB 1.434 42.278 40.800 0.073 0.000 1.057 318 D HN 0.506 nan 8.370 nan 0.000 0.491 319 L N 1.716 122.923 121.223 -0.026 0.000 2.013 319 L HA -0.237 4.096 4.340 -0.012 0.000 0.212 319 L C 2.541 179.363 176.870 -0.079 0.000 1.073 319 L CA 1.596 56.380 54.840 -0.094 0.000 0.753 319 L CB -0.998 40.988 42.059 -0.122 0.000 0.890 319 L HN 0.412 nan 8.230 nan 0.000 0.432 320 T N -4.525 110.002 114.554 -0.045 0.000 2.904 320 T HA -0.072 4.271 4.350 -0.012 0.000 0.267 320 T C 2.023 176.709 174.700 -0.023 0.000 1.059 320 T CA 1.195 63.270 62.100 -0.041 0.000 1.137 320 T CB -0.190 68.661 68.868 -0.029 0.000 0.879 320 T HN 0.163 nan 8.240 nan 0.000 0.467 321 S N 1.584 117.293 115.700 0.016 0.000 2.368 321 S HA -0.065 4.399 4.470 -0.012 0.000 0.225 321 S C 2.437 177.064 174.600 0.045 0.000 1.030 321 S CA 1.306 59.543 58.200 0.062 0.000 0.999 321 S CB -0.602 62.668 63.200 0.116 0.000 0.844 321 S HN 0.627 nan 8.310 nan 0.000 0.459 322 S N 1.476 117.176 115.700 -0.000 0.000 2.419 322 S HA 0.011 4.474 4.470 -0.012 0.000 0.233 322 S C 1.670 175.903 174.600 -0.613 0.000 1.016 322 S CA 0.770 58.804 58.200 -0.277 0.000 0.974 322 S CB -0.411 62.767 63.200 -0.036 0.000 0.786 322 S HN 0.444 nan 8.310 nan 0.000 0.492 323 I N 1.441 121.840 120.570 -0.285 0.000 2.423 323 I HA -0.211 3.952 4.170 -0.012 0.000 0.254 323 I C 2.433 178.443 176.117 -0.179 0.000 1.151 323 I CA 0.974 62.140 61.300 -0.223 0.000 1.421 323 I CB -0.842 37.087 38.000 -0.117 0.000 1.079 323 I HN 0.253 nan 8.210 nan 0.000 0.431 324 T N 0.942 115.429 114.554 -0.112 0.000 2.653 324 T HA -0.209 4.134 4.350 -0.012 0.000 0.268 324 T C 1.358 176.096 174.700 0.065 0.000 1.035 324 T CA 2.041 64.147 62.100 0.010 0.000 1.154 324 T CB -0.292 68.645 68.868 0.115 0.000 0.862 324 T HN 0.671 nan 8.240 nan 0.000 0.441 325 W N 0.548 121.873 121.300 0.042 0.000 3.107 325 W HA 0.475 5.128 4.660 -0.011 0.000 0.293 325 W C -0.324 176.210 176.519 0.024 0.000 1.239 325 W CA -0.437 56.922 57.345 0.024 0.000 1.653 325 W CB -0.768 28.697 29.460 0.007 0.000 1.068 325 W HN -0.147 nan 8.180 nan 0.000 0.615 326 V N 3.694 123.435 119.914 -0.289 0.000 2.540 326 V HA -0.081 4.032 4.120 -0.012 0.000 0.297 326 V C 0.673 176.769 176.094 0.004 0.000 1.024 326 V CA 0.490 62.687 62.300 -0.173 0.000 1.105 326 V CB 0.413 32.102 31.823 -0.222 0.000 0.938 326 V HN -0.011 nan 8.190 nan 0.000 0.482 327 K N 4.390 124.826 120.400 0.060 0.000 2.276 327 K HA 0.282 4.595 4.320 -0.012 0.000 0.285 327 K C 0.033 176.651 176.600 0.030 0.000 1.062 327 K CA -0.534 55.785 56.287 0.054 0.000 0.918 327 K CB 0.632 33.171 32.500 0.065 0.000 1.055 327 K HN 0.671 nan 8.250 nan 0.000 0.477 328 Q N 1.549 121.362 119.800 0.021 0.000 2.454 328 Q HA 0.154 4.487 4.340 -0.012 0.000 0.247 328 Q C -0.038 175.971 176.000 0.015 0.000 1.028 328 Q CA 0.194 56.005 55.803 0.013 0.000 0.910 328 Q CB 1.043 29.786 28.738 0.009 0.000 1.276 328 Q HN 0.736 nan 8.270 nan 0.000 0.489 329 A N 0.000 122.827 122.820 0.012 0.000 2.254 329 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 329 A CA 0.000 52.043 52.037 0.011 0.000 0.836 329 A CB 0.000 19.005 19.000 0.009 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486