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 2i37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTX XXXXXXXXES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN XXXRNCMVTT LCCGKNPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 N N 2.603 121.281 118.700 -0.036 0.000 2.819 2 N HA 0.490 5.230 4.740 -0.001 0.000 0.284 2 N C 0.643 176.097 175.510 -0.092 0.000 1.196 2 N CA 0.620 53.627 53.050 -0.071 0.000 1.114 2 N CB 0.810 39.271 38.487 -0.042 0.000 1.437 2 N HN 0.991 nan 8.380 nan 0.000 0.518 3 G N -0.101 108.628 108.800 -0.118 0.000 2.302 3 G HA2 0.034 3.993 3.960 -0.001 0.000 0.264 3 G HA3 0.034 3.993 3.960 -0.001 0.000 0.264 3 G C -1.512 173.294 174.900 -0.156 0.000 1.335 3 G CA -0.755 44.247 45.100 -0.163 0.000 0.982 3 G HN 0.208 nan 8.290 nan 0.000 0.473 4 T N 0.218 114.613 114.554 -0.266 0.000 3.291 4 T HA 0.574 4.924 4.350 -0.001 0.000 0.344 4 T C -1.153 173.406 174.700 -0.235 0.000 1.293 4 T CA -0.652 61.351 62.100 -0.161 0.000 1.108 4 T CB 2.359 71.219 68.868 -0.014 0.000 1.231 4 T HN 0.730 nan 8.240 nan 0.000 0.474 5 E N 0.793 120.892 120.200 -0.167 0.000 2.244 5 E HA 0.779 5.128 4.350 -0.001 0.000 0.266 5 E C -0.418 176.065 176.600 -0.194 0.000 0.914 5 E CA -0.660 55.623 56.400 -0.195 0.000 0.794 5 E CB 2.133 31.736 29.700 -0.162 0.000 1.210 5 E HN 0.874 nan 8.360 nan 0.000 0.414 6 G N 1.318 109.806 108.800 -0.520 0.000 2.782 6 G HA2 0.336 4.295 3.960 -0.001 0.000 0.304 6 G HA3 0.336 4.295 3.960 -0.001 0.000 0.304 6 G C -2.255 172.119 174.900 -0.877 0.000 1.315 6 G CA -0.701 43.829 45.100 -0.949 0.000 0.791 6 G HN 0.400 nan 8.290 nan 0.000 0.519 7 P HA 0.027 nan 4.420 nan 0.000 0.220 7 P C 0.412 177.447 177.300 -0.442 0.000 1.152 7 P CA 0.970 63.791 63.100 -0.464 0.000 0.812 7 P CB 0.542 32.084 31.700 -0.263 0.000 0.792 8 N N -0.787 117.571 118.700 -0.571 0.000 2.466 8 N HA 0.170 4.910 4.740 -0.001 0.000 0.272 8 N C -1.220 174.217 175.510 -0.121 0.000 1.455 8 N CA -0.414 52.491 53.050 -0.243 0.000 0.875 8 N CB 0.401 38.834 38.487 -0.091 0.000 1.372 8 N HN 0.011 nan 8.380 nan 0.000 0.492 9 F N -1.090 118.787 119.950 -0.122 0.000 2.639 9 F HA 0.421 4.947 4.527 -0.001 0.000 0.320 9 F C -1.733 174.100 175.800 0.056 0.000 1.128 9 F CA -1.347 56.627 58.000 -0.043 0.000 1.037 9 F CB 0.422 39.326 39.000 -0.161 0.000 1.288 9 F HN -0.170 nan 8.300 nan 0.000 0.463 10 Y N 2.759 123.155 120.300 0.161 0.000 2.409 10 Y HA 0.835 5.384 4.550 -0.001 0.000 0.343 10 Y C -1.647 174.310 175.900 0.094 0.000 0.973 10 Y CA -1.085 57.066 58.100 0.084 0.000 1.064 10 Y CB 2.117 40.570 38.460 -0.011 0.000 1.207 10 Y HN 0.705 nan 8.280 nan 0.000 0.452 11 V N 7.044 127.008 119.914 0.083 0.000 2.733 11 V HA 0.354 4.474 4.120 -0.001 0.000 0.306 11 V C -2.492 173.653 176.094 0.085 0.000 1.084 11 V CA -1.711 60.694 62.300 0.175 0.000 0.905 11 V CB 2.365 34.312 31.823 0.207 0.000 1.010 11 V HN 0.683 nan 8.190 nan 0.000 0.424 12 P HA 0.361 nan 4.420 nan 0.000 0.231 12 P C -1.008 176.387 177.300 0.159 0.000 1.811 12 P CA 0.108 63.230 63.100 0.035 0.000 1.051 12 P CB -0.354 31.301 31.700 -0.075 0.000 1.951 13 F N 0.143 120.098 119.950 0.008 0.000 2.650 13 F HA 0.306 4.832 4.527 -0.001 0.000 0.310 13 F C -0.480 175.305 175.800 -0.024 0.000 1.112 13 F CA -0.678 57.347 58.000 0.041 0.000 0.986 13 F CB 2.071 41.187 39.000 0.194 0.000 1.285 13 F HN -0.187 nan 8.300 nan 0.000 0.440 14 S N 2.969 118.618 115.700 -0.086 0.000 2.499 14 S HA 0.133 4.602 4.470 -0.001 0.000 0.275 14 S C 0.611 175.281 174.600 0.116 0.000 1.257 14 S CA -0.346 57.837 58.200 -0.028 0.000 1.050 14 S CB 0.461 63.571 63.200 -0.151 0.000 0.937 14 S HN 0.703 nan 8.310 nan 0.000 0.490 15 N N 4.005 122.733 118.700 0.046 0.000 2.521 15 N HA -0.000 4.739 4.740 -0.001 0.000 0.188 15 N C 1.611 177.123 175.510 0.003 0.000 1.146 15 N CA 0.406 53.462 53.050 0.009 0.000 0.893 15 N CB -0.145 38.332 38.487 -0.016 0.000 0.975 15 N HN 0.724 nan 8.380 nan 0.000 0.451 16 K N -0.253 120.149 120.400 0.004 0.000 2.107 16 K HA -0.159 4.160 4.320 -0.001 0.000 0.211 16 K C 0.392 176.999 176.600 0.012 0.000 1.049 16 K CA 1.726 58.013 56.287 -0.001 0.000 0.927 16 K CB -0.350 32.141 32.500 -0.016 0.000 0.714 16 K HN 0.326 nan 8.250 nan 0.000 0.452 17 T N -1.442 113.138 114.554 0.043 0.000 3.418 17 T HA 0.232 4.582 4.350 -0.001 0.000 0.239 17 T C 0.656 175.354 174.700 -0.004 0.000 0.905 17 T CA -0.017 62.112 62.100 0.048 0.000 0.929 17 T CB -0.056 68.891 68.868 0.131 0.000 1.121 17 T HN 0.320 nan 8.240 nan 0.000 0.608 18 G N 0.474 109.261 108.800 -0.020 0.000 2.113 18 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.253 18 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.253 18 G C 0.510 175.358 174.900 -0.086 0.000 0.781 18 G CA 0.644 45.717 45.100 -0.045 0.000 1.077 18 G HN 0.858 nan 8.290 nan 0.000 0.396 19 V N 0.798 120.607 119.914 -0.174 0.000 3.509 19 V HA 0.155 4.274 4.120 -0.001 0.000 0.286 19 V C 0.953 176.713 176.094 -0.558 0.000 1.618 19 V CA 0.320 62.447 62.300 -0.287 0.000 1.088 19 V CB 0.545 32.195 31.823 -0.288 0.000 0.909 19 V HN 0.267 nan 8.190 nan 0.000 0.429 20 V N 4.073 123.687 119.914 -0.500 0.000 2.881 20 V HA 0.605 4.724 4.120 -0.001 0.000 0.303 20 V C 0.299 176.332 176.094 -0.103 0.000 1.070 20 V CA 0.058 62.065 62.300 -0.489 0.000 1.074 20 V CB 1.258 32.974 31.823 -0.180 0.000 1.012 20 V HN 0.720 nan 8.190 nan 0.000 0.482 21 R N 1.493 122.056 120.500 0.104 0.000 2.741 21 R HA 0.408 4.747 4.340 -0.001 0.000 0.276 21 R C -0.732 175.560 176.300 -0.014 0.000 1.028 21 R CA -0.683 55.447 56.100 0.050 0.000 0.865 21 R CB 1.075 31.406 30.300 0.053 0.000 1.268 21 R HN 0.524 nan 8.270 nan 0.000 0.475 22 S N 0.735 116.302 115.700 -0.222 0.000 2.563 22 S HA 0.133 4.602 4.470 -0.001 0.000 0.284 22 S C -1.609 172.906 174.600 -0.142 0.000 1.331 22 S CA -0.816 57.063 58.200 -0.536 0.000 1.047 22 S CB 0.345 63.149 63.200 -0.661 0.000 0.859 22 S HN 0.522 nan 8.310 nan 0.000 0.514 23 P HA 0.238 nan 4.420 nan 0.000 0.258 23 P C 0.067 177.670 177.300 0.505 0.000 1.416 23 P CA 0.248 63.509 63.100 0.270 0.000 0.927 23 P CB -0.272 31.625 31.700 0.329 0.000 1.444 24 F N -0.438 119.525 119.950 0.022 0.000 2.724 24 F HA 0.214 4.740 4.527 -0.001 0.000 0.306 24 F C 1.783 177.635 175.800 0.087 0.000 1.100 24 F CA 0.114 58.143 58.000 0.047 0.000 1.255 24 F CB 0.657 39.660 39.000 0.005 0.000 1.072 24 F HN -0.112 nan 8.300 nan 0.000 0.589 25 E N 0.099 120.496 120.200 0.329 0.000 2.441 25 E HA 0.301 4.650 4.350 -0.001 0.000 0.207 25 E C 0.271 177.079 176.600 0.346 0.000 0.803 25 E CA 0.204 56.788 56.400 0.307 0.000 1.240 25 E CB 0.543 30.343 29.700 0.166 0.000 1.233 25 E HN 0.102 nan 8.360 nan 0.000 0.590 26 A N 1.474 124.415 122.820 0.202 0.000 2.313 26 A HA 0.705 5.025 4.320 -0.001 0.000 0.323 26 A C -2.566 174.941 177.584 -0.128 0.000 1.133 26 A CA -1.646 50.375 52.037 -0.025 0.000 0.847 26 A CB 0.519 19.523 19.000 0.006 0.000 1.308 26 A HN -0.113 nan 8.150 nan 0.000 0.475 27 P HA 0.253 nan 4.420 nan 0.000 0.286 27 P C -1.039 176.047 177.300 -0.358 0.000 1.261 27 P CA -0.247 62.607 63.100 -0.409 0.000 0.821 27 P CB 0.919 32.310 31.700 -0.515 0.000 1.013 28 Q N 1.771 121.279 119.800 -0.487 0.000 2.823 28 Q HA 0.106 4.446 4.340 -0.001 0.000 0.370 28 Q C 0.025 175.618 176.000 -0.679 0.000 1.110 28 Q CA -0.254 55.155 55.803 -0.657 0.000 0.990 28 Q CB -0.314 28.182 28.738 -0.403 0.000 1.383 28 Q HN 0.510 nan 8.270 nan 0.000 0.430 29 Y N -0.342 119.679 120.300 -0.465 0.000 2.616 29 Y HA -0.184 4.366 4.550 -0.001 0.000 0.296 29 Y C 1.537 177.347 175.900 -0.150 0.000 1.154 29 Y CA 0.543 58.475 58.100 -0.281 0.000 1.325 29 Y CB -0.129 38.207 38.460 -0.206 0.000 1.007 29 Y HN 0.415 nan 8.280 nan 0.000 0.542 30 Y N -3.440 116.847 120.300 -0.021 0.000 2.490 30 Y HA 0.237 4.787 4.550 -0.001 0.000 0.281 30 Y C 1.223 176.938 175.900 -0.309 0.000 1.174 30 Y CA -0.204 57.758 58.100 -0.229 0.000 1.295 30 Y CB -1.080 37.099 38.460 -0.468 0.000 1.062 30 Y HN 0.021 nan 8.280 nan 0.000 0.522 31 L N 0.217 121.358 121.223 -0.136 0.000 2.202 31 L HA 0.407 4.746 4.340 -0.001 0.000 0.205 31 L C 1.199 178.186 176.870 0.196 0.000 1.083 31 L CA 0.570 55.473 54.840 0.104 0.000 0.790 31 L CB -0.138 41.979 42.059 0.096 0.000 0.942 31 L HN 0.362 nan 8.230 nan 0.000 0.452 32 A N -1.197 121.761 122.820 0.230 0.000 2.515 32 A HA 0.543 4.862 4.320 -0.001 0.000 0.299 32 A C -1.241 176.524 177.584 0.301 0.000 1.179 32 A CA -0.709 51.444 52.037 0.193 0.000 0.656 32 A CB 0.908 19.886 19.000 -0.037 0.000 1.306 32 A HN -0.083 nan 8.150 nan 0.000 0.459 33 E N 0.432 120.769 120.200 0.227 0.000 2.331 33 E HA 0.279 4.628 4.350 -0.001 0.000 0.272 33 E C -1.827 175.004 176.600 0.386 0.000 1.036 33 E CA -1.759 54.830 56.400 0.315 0.000 0.864 33 E CB 0.495 30.460 29.700 0.442 0.000 1.035 33 E HN 0.228 nan 8.360 nan 0.000 0.408 34 P HA -0.204 nan 4.420 nan 0.000 0.216 34 P C 1.465 179.012 177.300 0.411 0.000 1.154 34 P CA 1.582 64.928 63.100 0.410 0.000 0.865 34 P CB -0.201 31.557 31.700 0.096 0.000 0.789 35 W N 0.408 121.812 121.300 0.174 0.000 2.374 35 W HA -0.106 4.554 4.660 -0.001 0.000 0.288 35 W C 1.480 178.067 176.519 0.114 0.000 1.218 35 W CA 0.953 58.367 57.345 0.115 0.000 1.245 35 W CB -1.666 27.829 29.460 0.058 0.000 1.126 35 W HN 0.099 nan 8.180 nan 0.000 0.545 36 Q N 0.137 119.426 119.800 -0.852 0.000 2.135 36 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 36 Q C 2.189 177.900 176.000 -0.483 0.000 0.981 36 Q CA 2.094 57.328 55.803 -0.948 0.000 0.856 36 Q CB -0.593 27.605 28.738 -0.901 0.000 0.902 36 Q HN 0.292 nan 8.270 nan 0.000 0.425 37 F N 0.148 119.954 119.950 -0.240 0.000 2.102 37 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 37 F C 2.690 178.408 175.800 -0.136 0.000 1.105 37 F CA 1.117 59.018 58.000 -0.166 0.000 1.239 37 F CB -0.508 38.440 39.000 -0.086 0.000 0.991 37 F HN -0.061 nan 8.300 nan 0.000 0.474 38 S N -0.201 115.574 115.700 0.124 0.000 2.387 38 S HA -0.229 4.240 4.470 -0.001 0.000 0.230 38 S C 2.107 176.711 174.600 0.007 0.000 1.035 38 S CA 1.254 59.495 58.200 0.067 0.000 1.014 38 S CB -0.271 62.993 63.200 0.107 0.000 0.836 38 S HN 0.218 nan 8.310 nan 0.000 0.466 39 M N 0.650 120.222 119.600 -0.047 0.000 2.132 39 M HA 0.047 4.526 4.480 -0.001 0.000 0.263 39 M C 2.040 178.295 176.300 -0.075 0.000 1.065 39 M CA 1.193 56.462 55.300 -0.052 0.000 1.122 39 M CB -1.320 31.215 32.600 -0.109 0.000 1.365 39 M HN 0.311 nan 8.290 nan 0.000 0.411 40 L N -0.310 120.785 121.223 -0.214 0.000 2.127 40 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 40 L C 2.642 179.388 176.870 -0.206 0.000 1.089 40 L CA 1.067 55.685 54.840 -0.369 0.000 0.757 40 L CB -0.847 40.837 42.059 -0.625 0.000 0.899 40 L HN 0.265 nan 8.230 nan 0.000 0.434 41 A N 0.046 122.816 122.820 -0.084 0.000 1.854 41 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 41 A C 2.571 180.187 177.584 0.053 0.000 1.192 41 A CA 1.487 53.519 52.037 -0.007 0.000 0.611 41 A CB -0.736 18.262 19.000 -0.004 0.000 0.832 41 A HN 0.364 nan 8.150 nan 0.000 0.442 42 A N -1.438 121.406 122.820 0.041 0.000 1.917 42 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 42 A C 2.150 179.799 177.584 0.108 0.000 1.182 42 A CA 1.844 53.919 52.037 0.062 0.000 0.633 42 A CB -1.008 18.011 19.000 0.032 0.000 0.819 42 A HN 0.720 nan 8.150 nan 0.000 0.448 43 Y N -0.684 119.588 120.300 -0.047 0.000 2.081 43 Y HA -0.294 4.256 4.550 -0.001 0.000 0.280 43 Y C 2.591 178.443 175.900 -0.079 0.000 1.163 43 Y CA 2.198 60.258 58.100 -0.066 0.000 1.135 43 Y CB -0.150 38.235 38.460 -0.125 0.000 0.970 43 Y HN 0.222 nan 8.280 nan 0.000 0.498 44 M N -0.976 118.735 119.600 0.186 0.000 2.117 44 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 44 M C 2.201 178.495 176.300 -0.010 0.000 1.065 44 M CA 1.478 56.814 55.300 0.060 0.000 1.114 44 M CB -1.517 31.120 32.600 0.062 0.000 1.361 44 M HN 0.458 nan 8.290 nan 0.000 0.408 45 F N 1.225 121.137 119.950 -0.063 0.000 2.126 45 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 45 F C 1.997 177.741 175.800 -0.093 0.000 1.096 45 F CA 1.495 59.454 58.000 -0.068 0.000 1.255 45 F CB -0.282 38.689 39.000 -0.048 0.000 0.997 45 F HN 0.031 nan 8.300 nan 0.000 0.479 46 L N -0.245 120.953 121.223 -0.041 0.000 2.083 46 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 46 L C 2.437 179.156 176.870 -0.253 0.000 1.083 46 L CA 1.092 55.840 54.840 -0.153 0.000 0.752 46 L CB -0.974 41.013 42.059 -0.121 0.000 0.899 46 L HN 0.253 nan 8.230 nan 0.000 0.433 47 L N -0.388 120.648 121.223 -0.312 0.000 2.141 47 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 47 L C 2.441 179.082 176.870 -0.381 0.000 1.094 47 L CA 1.226 55.778 54.840 -0.481 0.000 0.763 47 L CB -0.297 41.169 42.059 -0.988 0.000 0.908 47 L HN 0.261 nan 8.230 nan 0.000 0.437 48 I N -0.817 119.549 120.570 -0.340 0.000 2.400 48 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 48 I C 2.580 178.537 176.117 -0.266 0.000 1.109 48 I CA 0.876 62.048 61.300 -0.214 0.000 1.425 48 I CB -0.057 37.787 38.000 -0.260 0.000 1.094 48 I HN 0.247 nan 8.210 nan 0.000 0.425 49 M N 1.097 120.424 119.600 -0.454 0.000 2.065 49 M HA -0.233 4.246 4.480 -0.001 0.000 0.259 49 M C 2.073 178.278 176.300 -0.159 0.000 1.071 49 M CA 2.167 57.234 55.300 -0.388 0.000 1.109 49 M CB -0.119 32.192 32.600 -0.482 0.000 1.313 49 M HN 0.101 nan 8.290 nan 0.000 0.408 50 L N -0.765 120.378 121.223 -0.133 0.000 2.270 50 L HA 0.102 4.441 4.340 -0.001 0.000 0.210 50 L C 2.560 179.412 176.870 -0.031 0.000 1.104 50 L CA 0.613 55.413 54.840 -0.068 0.000 0.804 50 L CB -1.241 40.779 42.059 -0.065 0.000 0.937 50 L HN 0.553 nan 8.230 nan 0.000 0.450 51 G N 0.443 109.236 108.800 -0.011 0.000 2.505 51 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.214 51 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.214 51 G C 1.397 176.333 174.900 0.060 0.000 1.237 51 G CA 0.640 45.771 45.100 0.052 0.000 0.802 51 G HN 0.214 nan 8.290 nan 0.000 0.549 52 F N 3.478 123.359 119.950 -0.114 0.000 2.045 52 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 52 F C 0.413 176.203 175.800 -0.018 0.000 1.114 52 F CA 2.273 60.179 58.000 -0.158 0.000 1.207 52 F CB -1.135 37.673 39.000 -0.320 0.000 0.964 52 F HN 0.162 nan 8.300 nan 0.000 0.486 53 P HA -0.162 nan 4.420 nan 0.000 0.215 53 P C 2.192 179.404 177.300 -0.147 0.000 1.157 53 P CA 2.182 65.118 63.100 -0.273 0.000 0.863 53 P CB -0.296 31.337 31.700 -0.112 0.000 0.787 54 I N -0.447 120.074 120.570 -0.081 0.000 2.493 54 I HA -0.216 3.954 4.170 -0.001 0.000 0.254 54 I C 2.029 178.128 176.117 -0.031 0.000 1.160 54 I CA 1.393 62.665 61.300 -0.046 0.000 1.445 54 I CB -0.885 37.105 38.000 -0.018 0.000 1.086 54 I HN -0.037 nan 8.210 nan 0.000 0.433 55 N N 0.731 119.415 118.700 -0.025 0.000 2.148 55 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 55 N C 1.792 177.306 175.510 0.007 0.000 1.031 55 N CA 0.873 53.928 53.050 0.008 0.000 0.848 55 N CB -0.239 38.269 38.487 0.035 0.000 1.005 55 N HN 0.177 nan 8.380 nan 0.000 0.427 56 F N 1.376 121.189 119.950 -0.229 0.000 2.234 56 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 56 F C 1.815 177.520 175.800 -0.159 0.000 1.087 56 F CA 0.666 58.513 58.000 -0.256 0.000 1.340 56 F CB -0.170 38.434 39.000 -0.660 0.000 1.031 56 F HN -0.026 nan 8.300 nan 0.000 0.500 57 L N -0.176 120.882 121.223 -0.274 0.000 2.109 57 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 57 L C 2.258 179.020 176.870 -0.180 0.000 1.086 57 L CA 2.056 56.733 54.840 -0.271 0.000 0.760 57 L CB -0.894 41.072 42.059 -0.156 0.000 0.910 57 L HN 0.099 nan 8.230 nan 0.000 0.437 58 T N -0.540 113.945 114.554 -0.115 0.000 2.915 58 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 58 T C 1.739 176.395 174.700 -0.074 0.000 1.071 58 T CA 1.291 63.352 62.100 -0.064 0.000 1.132 58 T CB -0.223 68.662 68.868 0.028 0.000 0.878 58 T HN 0.198 nan 8.240 nan 0.000 0.479 59 L N -0.032 121.133 121.223 -0.097 0.000 2.093 59 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 59 L C 2.039 178.826 176.870 -0.139 0.000 1.085 59 L CA 1.512 56.300 54.840 -0.086 0.000 0.755 59 L CB -0.415 41.624 42.059 -0.034 0.000 0.904 59 L HN 0.281 nan 8.230 nan 0.000 0.435 60 Y N -1.997 118.069 120.300 -0.390 0.000 2.397 60 Y HA -0.018 4.531 4.550 -0.001 0.000 0.292 60 Y C 2.161 177.908 175.900 -0.255 0.000 1.115 60 Y CA 1.107 58.984 58.100 -0.372 0.000 1.208 60 Y CB 0.054 38.165 38.460 -0.583 0.000 1.046 60 Y HN -0.059 nan 8.280 nan 0.000 0.552 61 V N -0.240 119.566 119.914 -0.180 0.000 2.261 61 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 61 V C 2.175 178.106 176.094 -0.271 0.000 1.047 61 V CA 2.636 64.763 62.300 -0.289 0.000 1.015 61 V CB -0.944 30.721 31.823 -0.263 0.000 0.642 61 V HN 0.474 nan 8.190 nan 0.000 0.446 62 T N -0.471 113.979 114.554 -0.173 0.000 2.777 62 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 62 T C 1.935 176.568 174.700 -0.113 0.000 1.040 62 T CA 1.471 63.505 62.100 -0.109 0.000 1.141 62 T CB -0.272 68.543 68.868 -0.088 0.000 0.868 62 T HN 0.254 nan 8.240 nan 0.000 0.444 63 V N 1.490 121.307 119.914 -0.161 0.000 2.392 63 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 63 V C 2.628 178.620 176.094 -0.170 0.000 1.059 63 V CA 1.857 64.062 62.300 -0.158 0.000 1.051 63 V CB -0.600 31.122 31.823 -0.169 0.000 0.658 63 V HN 0.496 nan 8.190 nan 0.000 0.455 64 Q N -0.705 118.950 119.800 -0.242 0.000 2.033 64 Q HA -0.085 4.254 4.340 -0.001 0.000 0.196 64 Q C 0.958 176.967 176.000 0.015 0.000 0.970 64 Q CA 0.815 56.524 55.803 -0.156 0.000 0.828 64 Q CB 0.044 28.640 28.738 -0.237 0.000 0.895 64 Q HN 0.692 nan 8.270 nan 0.000 0.440 65 H N 1.126 120.104 119.070 -0.153 0.000 3.157 65 H HA 0.070 4.625 4.556 -0.001 0.000 0.260 65 H C 0.238 175.517 175.328 -0.083 0.000 1.232 65 H CA -0.226 55.763 56.048 -0.100 0.000 1.488 65 H CB 0.695 30.405 29.762 -0.087 0.000 1.548 65 H HN 0.174 nan 8.280 nan 0.000 0.487 66 K N 1.909 122.309 120.400 0.001 0.000 2.486 66 K HA -0.029 4.290 4.320 -0.001 0.000 0.194 66 K C 1.291 177.892 176.600 0.001 0.000 1.033 66 K CA 0.392 56.672 56.287 -0.011 0.000 1.004 66 K CB 0.310 32.797 32.500 -0.022 0.000 0.798 66 K HN 0.383 nan 8.250 nan 0.000 0.495 67 K N 0.510 120.912 120.400 0.004 0.000 2.487 67 K HA 0.015 4.334 4.320 -0.001 0.000 0.192 67 K C -0.014 176.606 176.600 0.034 0.000 1.027 67 K CA 0.441 56.736 56.287 0.012 0.000 1.054 67 K CB 0.289 32.786 32.500 -0.006 0.000 0.824 67 K HN 0.044 nan 8.250 nan 0.000 0.510 68 L N 1.075 122.319 121.223 0.034 0.000 3.073 68 L HA 0.168 4.507 4.340 -0.001 0.000 0.242 68 L C 0.607 177.485 176.870 0.013 0.000 1.317 68 L CA 0.053 54.914 54.840 0.035 0.000 1.081 68 L CB 0.361 42.438 42.059 0.029 0.000 1.456 68 L HN -0.186 nan 8.230 nan 0.000 0.525 69 R N 0.362 120.889 120.500 0.045 0.000 2.752 69 R HA 0.173 4.512 4.340 -0.001 0.000 0.279 69 R C 0.402 176.887 176.300 0.308 0.000 1.212 69 R CA -0.054 56.104 56.100 0.097 0.000 1.169 69 R CB -0.615 29.773 30.300 0.148 0.000 1.286 69 R HN 0.355 nan 8.270 nan 0.000 0.564 70 T N -2.474 112.218 114.554 0.231 0.000 2.909 70 T HA 0.257 4.606 4.350 -0.001 0.000 0.289 70 T C -1.858 173.047 174.700 0.340 0.000 1.005 70 T CA -1.820 60.420 62.100 0.233 0.000 1.084 70 T CB 1.934 70.884 68.868 0.136 0.000 0.975 70 T HN -0.151 nan 8.240 nan 0.000 0.509 71 P HA -0.036 nan 4.420 nan 0.000 0.221 71 P C 1.440 178.791 177.300 0.085 0.000 1.145 71 P CA 0.215 63.409 63.100 0.157 0.000 0.795 71 P CB 0.001 31.734 31.700 0.055 0.000 0.775 72 L N -0.029 121.236 121.223 0.071 0.000 2.005 72 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 72 L C 1.654 178.573 176.870 0.081 0.000 1.072 72 L CA 2.026 56.894 54.840 0.047 0.000 0.744 72 L CB -1.219 40.879 42.059 0.064 0.000 0.895 72 L HN -0.114 nan 8.230 nan 0.000 0.433 73 N N -2.340 116.446 118.700 0.144 0.000 2.459 73 N HA -0.164 4.575 4.740 -0.001 0.000 0.181 73 N C 1.542 177.104 175.510 0.085 0.000 1.046 73 N CA 0.738 53.873 53.050 0.141 0.000 0.904 73 N CB -0.137 38.439 38.487 0.149 0.000 0.964 73 N HN 0.316 nan 8.380 nan 0.000 0.444 74 Y N 1.411 121.746 120.300 0.059 0.000 2.145 74 Y HA -0.136 4.413 4.550 -0.001 0.000 0.286 74 Y C 2.211 178.148 175.900 0.062 0.000 1.145 74 Y CA 1.044 59.189 58.100 0.074 0.000 1.148 74 Y CB 0.021 38.541 38.460 0.101 0.000 0.981 74 Y HN 0.068 nan 8.280 nan 0.000 0.507 75 I N -0.831 119.856 120.570 0.194 0.000 2.252 75 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 75 I C 1.634 177.751 176.117 -0.001 0.000 1.102 75 I CA 1.371 62.729 61.300 0.097 0.000 1.385 75 I CB -1.046 36.978 38.000 0.040 0.000 1.064 75 I HN 0.206 nan 8.210 nan 0.000 0.414 76 L N -0.107 121.061 121.223 -0.092 0.000 2.627 76 L HA -0.021 4.319 4.340 -0.001 0.000 0.233 76 L C 1.734 178.556 176.870 -0.080 0.000 1.144 76 L CA 0.525 55.230 54.840 -0.224 0.000 0.892 76 L CB -0.338 41.295 42.059 -0.710 0.000 1.039 76 L HN 0.138 nan 8.230 nan 0.000 0.442 77 L N -1.186 120.035 121.223 -0.003 0.000 2.590 77 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 77 L C 1.821 178.734 176.870 0.072 0.000 1.099 77 L CA 0.730 55.585 54.840 0.025 0.000 0.872 77 L CB -0.280 41.763 42.059 -0.027 0.000 1.088 77 L HN 0.185 nan 8.230 nan 0.000 0.479 78 N N -0.759 117.996 118.700 0.091 0.000 2.333 78 N HA -0.048 4.691 4.740 -0.001 0.000 0.178 78 N C 1.633 177.179 175.510 0.059 0.000 1.018 78 N CA 1.283 54.418 53.050 0.142 0.000 0.882 78 N CB 0.034 38.623 38.487 0.169 0.000 0.984 78 N HN 0.374 nan 8.380 nan 0.000 0.434 79 L N -0.247 120.976 121.223 -0.000 0.000 2.095 79 L HA 0.094 4.434 4.340 -0.001 0.000 0.204 79 L C 2.410 179.274 176.870 -0.010 0.000 1.080 79 L CA 0.986 55.801 54.840 -0.042 0.000 0.759 79 L CB -0.654 41.360 42.059 -0.075 0.000 0.914 79 L HN 0.107 nan 8.230 nan 0.000 0.439 80 A N 0.081 122.910 122.820 0.015 0.000 1.908 80 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 80 A C 2.388 180.023 177.584 0.085 0.000 1.181 80 A CA 1.908 53.970 52.037 0.042 0.000 0.627 80 A CB -0.894 18.136 19.000 0.050 0.000 0.818 80 A HN 0.177 nan 8.150 nan 0.000 0.445 81 V N -0.304 119.687 119.914 0.127 0.000 2.255 81 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 81 V C 3.048 179.303 176.094 0.268 0.000 1.051 81 V CA 2.212 64.646 62.300 0.224 0.000 1.018 81 V CB -1.131 30.881 31.823 0.316 0.000 0.641 81 V HN 0.634 nan 8.190 nan 0.000 0.445 82 A N -0.713 122.191 122.820 0.141 0.000 2.015 82 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 82 A C 1.903 179.507 177.584 0.033 0.000 1.163 82 A CA 1.721 53.783 52.037 0.043 0.000 0.646 82 A CB -0.520 18.360 19.000 -0.202 0.000 0.806 82 A HN 0.565 nan 8.150 nan 0.000 0.448 83 D N 0.188 120.593 120.400 0.008 0.000 2.144 83 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 83 D C 1.833 178.103 176.300 -0.049 0.000 0.978 83 D CA 0.895 54.870 54.000 -0.041 0.000 0.833 83 D CB -0.286 40.500 40.800 -0.024 0.000 0.961 83 D HN 0.459 nan 8.370 nan 0.000 0.470 84 L N -0.482 120.752 121.223 0.018 0.000 2.201 84 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 84 L C 2.106 178.888 176.870 -0.147 0.000 1.105 84 L CA 0.524 55.354 54.840 -0.016 0.000 0.775 84 L CB -0.315 41.785 42.059 0.069 0.000 0.913 84 L HN -0.034 nan 8.230 nan 0.000 0.440 85 F N -0.705 119.162 119.950 -0.138 0.000 2.186 85 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 85 F C 2.474 178.026 175.800 -0.414 0.000 1.090 85 F CA 1.182 58.993 58.000 -0.315 0.000 1.307 85 F CB -0.302 38.478 39.000 -0.367 0.000 1.019 85 F HN -0.016 nan 8.300 nan 0.000 0.489 86 M N -0.985 118.472 119.600 -0.239 0.000 2.492 86 M HA -0.107 4.372 4.480 -0.001 0.000 0.262 86 M C 1.812 177.627 176.300 -0.808 0.000 1.090 86 M CA 0.621 55.603 55.300 -0.530 0.000 1.110 86 M CB -0.079 32.134 32.600 -0.645 0.000 1.407 86 M HN 0.014 nan 8.290 nan 0.000 0.470 87 V N -0.538 119.091 119.914 -0.475 0.000 2.283 87 V HA -0.175 3.944 4.120 -0.001 0.000 0.239 87 V C 1.826 177.771 176.094 -0.248 0.000 1.035 87 V CA 1.733 63.865 62.300 -0.280 0.000 1.018 87 V CB -0.638 31.021 31.823 -0.273 0.000 0.658 87 V HN 0.310 nan 8.190 nan 0.000 0.459 88 F N 0.721 120.542 119.950 -0.215 0.000 2.365 88 F HA 0.030 4.556 4.527 -0.001 0.000 0.300 88 F C 2.078 177.773 175.800 -0.174 0.000 1.090 88 F CA 1.029 58.896 58.000 -0.222 0.000 1.408 88 F CB -0.311 38.511 39.000 -0.296 0.000 1.060 88 F HN 0.269 nan 8.300 nan 0.000 0.534 89 G N -0.727 108.033 108.800 -0.066 0.000 2.726 89 G HA2 0.090 4.050 3.960 -0.001 0.000 0.221 89 G HA3 0.090 4.050 3.960 -0.001 0.000 0.221 89 G C 1.855 176.774 174.900 0.032 0.000 1.327 89 G CA 0.504 45.580 45.100 -0.041 0.000 0.884 89 G HN 0.301 nan 8.290 nan 0.000 0.581 90 G N 0.129 108.898 108.800 -0.051 0.000 2.422 90 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.218 90 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.218 90 G C 1.584 176.524 174.900 0.068 0.000 1.146 90 G CA 0.855 45.931 45.100 -0.040 0.000 0.769 90 G HN 0.252 nan 8.290 nan 0.000 0.547 91 F N 1.705 121.652 119.950 -0.005 0.000 2.179 91 F HA 0.044 4.570 4.527 -0.001 0.000 0.292 91 F C 3.122 178.926 175.800 0.007 0.000 1.089 91 F CA 1.181 59.183 58.000 0.003 0.000 1.295 91 F CB -1.268 37.711 39.000 -0.035 0.000 1.041 91 F HN 0.206 nan 8.300 nan 0.000 0.487 92 T N -2.324 112.336 114.554 0.176 0.000 2.652 92 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 92 T C 1.955 176.694 174.700 0.064 0.000 1.039 92 T CA 2.165 64.336 62.100 0.118 0.000 1.153 92 T CB -1.327 67.608 68.868 0.111 0.000 0.863 92 T HN 0.180 nan 8.240 nan 0.000 0.428 93 T N 1.395 115.921 114.554 -0.045 0.000 2.592 93 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 93 T C 2.171 176.756 174.700 -0.192 0.000 1.060 93 T CA 2.267 64.201 62.100 -0.278 0.000 1.167 93 T CB -1.239 67.502 68.868 -0.211 0.000 0.863 93 T HN 0.615 nan 8.240 nan 0.000 0.431 94 T N 1.078 115.623 114.554 -0.015 0.000 2.904 94 T HA 0.017 4.367 4.350 -0.001 0.000 0.267 94 T C 1.918 176.674 174.700 0.093 0.000 1.059 94 T CA 0.758 62.880 62.100 0.036 0.000 1.137 94 T CB -0.444 68.559 68.868 0.224 0.000 0.879 94 T HN 0.194 nan 8.240 nan 0.000 0.467 95 L N 0.495 121.797 121.223 0.131 0.000 1.971 95 L HA -0.092 4.247 4.340 -0.001 0.000 0.215 95 L C 2.000 178.945 176.870 0.125 0.000 1.072 95 L CA 2.163 57.077 54.840 0.124 0.000 0.758 95 L CB -1.210 40.927 42.059 0.130 0.000 0.889 95 L HN 0.431 nan 8.230 nan 0.000 0.433 96 Y N 0.187 120.512 120.300 0.042 0.000 2.062 96 Y HA -0.416 4.134 4.550 -0.001 0.000 0.276 96 Y C 2.474 178.424 175.900 0.084 0.000 1.189 96 Y CA 2.799 60.958 58.100 0.098 0.000 1.130 96 Y CB -0.473 38.092 38.460 0.175 0.000 0.959 96 Y HN 0.392 nan 8.280 nan 0.000 0.499 97 T N -1.705 112.973 114.554 0.206 0.000 2.708 97 T HA -0.246 4.104 4.350 -0.001 0.000 0.266 97 T C 2.050 176.821 174.700 0.118 0.000 1.037 97 T CA 1.417 63.553 62.100 0.059 0.000 1.146 97 T CB -0.776 67.917 68.868 -0.291 0.000 0.865 97 T HN 0.338 nan 8.240 nan 0.000 0.435 98 S N 0.785 116.542 115.700 0.095 0.000 2.400 98 S HA -0.042 4.427 4.470 -0.001 0.000 0.232 98 S C 1.967 176.614 174.600 0.079 0.000 1.025 98 S CA 0.882 59.148 58.200 0.108 0.000 0.993 98 S CB -0.561 62.655 63.200 0.026 0.000 0.808 98 S HN 0.417 nan 8.310 nan 0.000 0.478 99 L N -0.320 120.909 121.223 0.010 0.000 2.044 99 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 99 L C 2.354 179.140 176.870 -0.140 0.000 1.075 99 L CA 1.597 56.373 54.840 -0.107 0.000 0.747 99 L CB -0.564 41.346 42.059 -0.249 0.000 0.903 99 L HN 0.378 nan 8.230 nan 0.000 0.435 100 H N -0.808 118.303 119.070 0.068 0.000 2.415 100 H HA 0.134 4.689 4.556 -0.001 0.000 0.297 100 H C 1.353 176.627 175.328 -0.090 0.000 1.048 100 H CA 0.785 56.889 56.048 0.093 0.000 1.365 100 H CB 0.189 30.165 29.762 0.356 0.000 1.421 100 H HN 0.378 nan 8.280 nan 0.000 0.533 101 G N -0.303 108.506 108.800 0.015 0.000 2.215 101 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.198 101 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.198 101 G C -0.392 174.454 174.900 -0.090 0.000 1.047 101 G CA 0.027 44.889 45.100 -0.397 0.000 0.747 101 G HN 0.690 nan 8.290 nan 0.000 0.495 102 Y N -3.893 116.353 120.300 -0.090 0.000 2.583 102 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 102 Y C -0.752 175.164 175.900 0.027 0.000 1.185 102 Y CA -2.404 55.690 58.100 -0.010 0.000 1.107 102 Y CB 0.551 38.994 38.460 -0.029 0.000 1.344 102 Y HN 0.061 nan 8.280 nan 0.000 0.463 103 F N 4.142 124.024 119.950 -0.113 0.000 2.502 103 F HA 0.175 4.702 4.527 -0.001 0.000 0.361 103 F C 1.339 176.803 175.800 -0.559 0.000 1.157 103 F CA 0.477 58.300 58.000 -0.296 0.000 1.096 103 F CB 1.393 40.174 39.000 -0.364 0.000 1.141 103 F HN 0.583 nan 8.300 nan 0.000 0.579 104 V N 3.512 123.142 119.914 -0.473 0.000 2.825 104 V HA -0.118 4.001 4.120 -0.001 0.000 0.246 104 V C 1.887 177.789 176.094 -0.320 0.000 1.068 104 V CA 1.108 63.059 62.300 -0.581 0.000 1.088 104 V CB -0.820 30.593 31.823 -0.684 0.000 0.733 104 V HN 0.576 nan 8.190 nan 0.000 0.468 105 F N 2.667 122.422 119.950 -0.325 0.000 2.373 105 F HA 0.391 4.917 4.527 -0.001 0.000 0.300 105 F C 1.756 177.483 175.800 -0.122 0.000 1.080 105 F CA 1.467 59.356 58.000 -0.186 0.000 1.417 105 F CB -0.699 38.251 39.000 -0.083 0.000 1.070 105 F HN 0.643 nan 8.300 nan 0.000 0.546 106 G N -0.610 108.155 108.800 -0.058 0.000 2.582 106 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.222 106 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.222 106 G C -2.152 172.614 174.900 -0.223 0.000 1.311 106 G CA -0.458 44.533 45.100 -0.183 0.000 0.915 106 G HN -0.054 nan 8.290 nan 0.000 0.528 107 P HA 0.009 nan 4.420 nan 0.000 0.215 107 P C 1.974 179.346 177.300 0.120 0.000 1.157 107 P CA 2.764 66.046 63.100 0.303 0.000 0.859 107 P CB -0.200 31.740 31.700 0.401 0.000 0.786 108 T N -1.087 113.529 114.554 0.104 0.000 2.803 108 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 108 T C 1.955 176.704 174.700 0.081 0.000 1.052 108 T CA 1.958 64.105 62.100 0.078 0.000 1.136 108 T CB -1.240 67.670 68.868 0.070 0.000 0.864 108 T HN 0.131 nan 8.240 nan 0.000 0.467 109 G N -0.344 108.526 108.800 0.117 0.000 2.418 109 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 109 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 109 G C 2.025 176.997 174.900 0.121 0.000 1.158 109 G CA 0.991 46.216 45.100 0.209 0.000 0.771 109 G HN 0.621 nan 8.290 nan 0.000 0.545 110 c N 0.920 119.444 118.600 -0.127 0.000 2.422 110 c HA 0.020 4.590 4.570 -0.001 0.000 0.279 110 c C 2.439 176.478 174.090 -0.085 0.000 1.305 110 c CA 1.007 57.135 56.329 -0.334 0.000 1.757 110 c CB -1.123 41.090 42.510 -0.495 0.000 1.962 110 c HN 0.407 nan 8.230 nan 0.000 0.499 111 N N 0.446 119.145 118.700 -0.002 0.000 2.521 111 N HA 0.051 4.791 4.740 -0.001 0.000 0.188 111 N C 1.470 176.935 175.510 -0.074 0.000 1.146 111 N CA 0.631 53.706 53.050 0.041 0.000 0.893 111 N CB -0.060 38.484 38.487 0.095 0.000 0.975 111 N HN 0.573 nan 8.380 nan 0.000 0.451 112 L N 0.521 121.697 121.223 -0.077 0.000 2.189 112 L HA 0.027 4.366 4.340 -0.001 0.000 0.199 112 L C 2.458 179.232 176.870 -0.161 0.000 1.074 112 L CA 0.605 55.364 54.840 -0.135 0.000 0.783 112 L CB -0.208 41.855 42.059 0.005 0.000 0.955 112 L HN 0.077 nan 8.230 nan 0.000 0.460 113 E N 0.298 120.476 120.200 -0.036 0.000 2.058 113 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 113 E C 2.033 178.539 176.600 -0.155 0.000 0.997 113 E CA 1.462 57.872 56.400 0.017 0.000 0.801 113 E CB -0.164 29.595 29.700 0.099 0.000 0.746 113 E HN 0.471 nan 8.360 nan 0.000 0.450 114 G N 0.644 109.181 108.800 -0.439 0.000 2.459 114 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 114 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 114 G C 1.368 175.680 174.900 -0.981 0.000 1.183 114 G CA 0.777 45.283 45.100 -0.991 0.000 0.776 114 G HN 0.409 nan 8.290 nan 0.000 0.552 115 F N 0.966 120.320 119.950 -0.994 0.000 2.154 115 F HA -0.022 4.505 4.527 -0.001 0.000 0.301 115 F C 2.221 177.889 175.800 -0.221 0.000 1.087 115 F CA 1.309 59.088 58.000 -0.368 0.000 1.274 115 F CB -0.318 38.466 39.000 -0.360 0.000 1.009 115 F HN 0.182 nan 8.300 nan 0.000 0.485 116 F N -0.323 119.445 119.950 -0.304 0.000 2.179 116 F HA 0.038 4.564 4.527 -0.001 0.000 0.292 116 F C 2.596 178.223 175.800 -0.288 0.000 1.089 116 F CA 0.505 58.297 58.000 -0.347 0.000 1.295 116 F CB -0.885 38.035 39.000 -0.133 0.000 1.041 116 F HN -0.003 nan 8.300 nan 0.000 0.487 117 A N -0.234 122.571 122.820 -0.025 0.000 2.015 117 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 117 A C 2.016 179.567 177.584 -0.055 0.000 1.163 117 A CA 2.029 54.034 52.037 -0.054 0.000 0.646 117 A CB -1.109 17.870 19.000 -0.035 0.000 0.806 117 A HN 0.334 nan 8.150 nan 0.000 0.448 118 T N 0.008 114.528 114.554 -0.057 0.000 2.978 118 T HA 0.023 4.373 4.350 -0.001 0.000 0.262 118 T C 1.759 176.373 174.700 -0.143 0.000 1.063 118 T CA 0.662 62.740 62.100 -0.035 0.000 1.140 118 T CB -0.134 68.812 68.868 0.129 0.000 0.886 118 T HN 0.210 nan 8.240 nan 0.000 0.470 119 L N 1.724 122.821 121.223 -0.210 0.000 2.017 119 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 119 L C 2.709 179.395 176.870 -0.308 0.000 1.073 119 L CA 2.037 56.694 54.840 -0.306 0.000 0.745 119 L CB -1.588 40.199 42.059 -0.455 0.000 0.894 119 L HN 0.366 nan 8.230 nan 0.000 0.432 120 G N -1.223 107.423 108.800 -0.256 0.000 2.422 120 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 120 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 120 G C 1.523 176.286 174.900 -0.229 0.000 1.146 120 G CA 0.689 45.649 45.100 -0.233 0.000 0.769 120 G HN 0.532 nan 8.290 nan 0.000 0.547 121 G N 0.276 108.924 108.800 -0.254 0.000 2.403 121 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.216 121 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.216 121 G C 1.609 176.248 174.900 -0.436 0.000 1.154 121 G CA 0.929 45.774 45.100 -0.426 0.000 0.784 121 G HN 0.419 nan 8.290 nan 0.000 0.538 122 E N -0.210 119.772 120.200 -0.363 0.000 2.435 122 E HA 0.216 4.566 4.350 -0.001 0.000 0.195 122 E C 2.281 178.711 176.600 -0.283 0.000 1.029 122 E CA -0.107 56.070 56.400 -0.373 0.000 0.865 122 E CB -0.001 29.524 29.700 -0.291 0.000 0.833 122 E HN 0.462 nan 8.360 nan 0.000 0.510 123 I N 0.027 120.434 120.570 -0.270 0.000 2.439 123 I HA -0.149 4.020 4.170 -0.001 0.000 0.251 123 I C 1.641 177.620 176.117 -0.231 0.000 1.139 123 I CA 0.745 61.886 61.300 -0.266 0.000 1.438 123 I CB 0.004 37.760 38.000 -0.406 0.000 1.085 123 I HN 0.045 nan 8.210 nan 0.000 0.427 124 A N -0.329 122.346 122.820 -0.242 0.000 2.276 124 A HA 0.070 4.390 4.320 -0.001 0.000 0.212 124 A C 1.677 179.031 177.584 -0.383 0.000 1.230 124 A CA 0.604 52.510 52.037 -0.219 0.000 0.844 124 A CB -0.121 18.831 19.000 -0.080 0.000 0.860 124 A HN 0.392 nan 8.150 nan 0.000 0.486 125 L N -3.505 117.450 121.223 -0.447 0.000 2.641 125 L HA 0.364 4.703 4.340 -0.001 0.000 0.207 125 L C 1.605 178.172 176.870 -0.505 0.000 1.049 125 L CA 0.882 55.343 54.840 -0.633 0.000 0.866 125 L CB -0.379 41.190 42.059 -0.818 0.000 1.264 125 L HN 0.505 nan 8.230 nan 0.000 0.483 126 W N -0.262 120.876 121.300 -0.270 0.000 2.519 126 W HA -0.018 4.641 4.660 -0.001 0.000 0.266 126 W C 2.287 178.727 176.519 -0.131 0.000 1.253 126 W CA 0.806 58.002 57.345 -0.247 0.000 1.274 126 W CB -0.081 29.120 29.460 -0.432 0.000 1.114 126 W HN 0.062 nan 8.180 nan 0.000 0.596 127 S N 0.406 116.130 115.700 0.040 0.000 2.446 127 S HA -0.026 4.444 4.470 -0.001 0.000 0.225 127 S C 1.675 176.283 174.600 0.013 0.000 1.016 127 S CA 0.541 58.771 58.200 0.050 0.000 0.943 127 S CB -0.314 62.875 63.200 -0.018 0.000 0.786 127 S HN 0.192 nan 8.310 nan 0.000 0.508 128 L N 1.343 122.507 121.223 -0.097 0.000 2.275 128 L HA -0.005 4.334 4.340 -0.001 0.000 0.215 128 L C 1.805 178.644 176.870 -0.053 0.000 1.119 128 L CA 0.571 55.329 54.840 -0.138 0.000 0.790 128 L CB -0.342 41.529 42.059 -0.313 0.000 0.919 128 L HN 0.205 nan 8.230 nan 0.000 0.443 129 V N -1.379 118.561 119.914 0.044 0.000 3.041 129 V HA -0.129 3.990 4.120 -0.001 0.000 0.260 129 V C 2.107 178.313 176.094 0.187 0.000 1.105 129 V CA 0.805 63.191 62.300 0.143 0.000 1.125 129 V CB 0.260 32.274 31.823 0.319 0.000 0.730 129 V HN 0.220 nan 8.190 nan 0.000 0.479 130 V N -0.603 119.433 119.914 0.204 0.000 2.599 130 V HA -0.033 4.087 4.120 -0.001 0.000 0.245 130 V C 2.147 178.295 176.094 0.090 0.000 1.046 130 V CA 1.109 63.526 62.300 0.195 0.000 1.065 130 V CB -0.217 31.759 31.823 0.254 0.000 0.703 130 V HN 0.399 nan 8.190 nan 0.000 0.464 131 L N 0.515 121.758 121.223 0.034 0.000 2.093 131 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 131 L C 2.673 179.538 176.870 -0.009 0.000 1.085 131 L CA 1.538 56.364 54.840 -0.023 0.000 0.755 131 L CB -0.654 41.375 42.059 -0.049 0.000 0.904 131 L HN 0.345 nan 8.230 nan 0.000 0.435 132 A N -0.331 122.493 122.820 0.006 0.000 2.014 132 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 132 A C 2.066 179.699 177.584 0.081 0.000 1.163 132 A CA 1.126 53.177 52.037 0.023 0.000 0.652 132 A CB -0.267 18.729 19.000 -0.007 0.000 0.808 132 A HN 0.301 nan 8.150 nan 0.000 0.449 133 I N -0.785 119.852 120.570 0.111 0.000 3.265 133 I HA -0.025 4.145 4.170 -0.001 0.000 0.282 133 I C 2.179 178.420 176.117 0.207 0.000 1.207 133 I CA 0.836 62.256 61.300 0.199 0.000 1.449 133 I CB -1.036 37.074 38.000 0.183 0.000 1.121 133 I HN 0.516 nan 8.210 nan 0.000 0.442 134 E N 1.548 121.801 120.200 0.088 0.000 2.110 134 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 134 E C 2.223 178.795 176.600 -0.047 0.000 0.988 134 E CA 1.245 57.576 56.400 -0.115 0.000 0.804 134 E CB 0.166 29.541 29.700 -0.541 0.000 0.745 134 E HN 0.204 nan 8.360 nan 0.000 0.458 135 R N -0.739 119.765 120.500 0.006 0.000 2.153 135 R HA -0.125 4.215 4.340 -0.001 0.000 0.218 135 R C 2.167 178.535 176.300 0.113 0.000 1.072 135 R CA 1.013 57.134 56.100 0.035 0.000 0.990 135 R CB -0.427 29.891 30.300 0.031 0.000 0.889 135 R HN 0.243 nan 8.270 nan 0.000 0.452 136 Y N -0.418 119.891 120.300 0.015 0.000 2.263 136 Y HA -0.045 4.504 4.550 -0.001 0.000 0.292 136 Y C 1.404 177.323 175.900 0.032 0.000 1.130 136 Y CA 1.135 59.251 58.100 0.026 0.000 1.179 136 Y CB 0.067 38.552 38.460 0.041 0.000 0.998 136 Y HN -0.134 nan 8.280 nan 0.000 0.532 137 V N 0.430 120.301 119.914 -0.072 0.000 3.623 137 V HA -0.058 4.062 4.120 -0.001 0.000 0.271 137 V C 1.526 177.586 176.094 -0.057 0.000 1.248 137 V CA 1.087 63.290 62.300 -0.162 0.000 1.156 137 V CB -0.309 31.496 31.823 -0.029 0.000 0.870 137 V HN 0.433 nan 8.190 nan 0.000 0.453 138 V N -4.739 115.168 119.914 -0.010 0.000 3.477 138 V HA 0.308 4.427 4.120 -0.001 0.000 0.297 138 V C 1.339 177.429 176.094 -0.007 0.000 1.433 138 V CA 0.360 62.667 62.300 0.012 0.000 1.052 138 V CB 0.494 32.344 31.823 0.045 0.000 0.895 138 V HN 0.174 nan 8.190 nan 0.000 0.438 139 V N -0.897 119.004 119.914 -0.022 0.000 2.806 139 V HA 0.137 4.257 4.120 -0.001 0.000 0.239 139 V C 1.410 177.480 176.094 -0.040 0.000 1.113 139 V CA 1.226 63.522 62.300 -0.008 0.000 1.137 139 V CB 0.460 32.299 31.823 0.027 0.000 0.865 139 V HN 0.572 nan 8.190 nan 0.000 0.482 140 C N 1.930 121.159 119.300 -0.118 0.000 2.361 140 C HA 0.318 4.778 4.460 -0.001 0.000 0.336 140 C C 0.848 175.674 174.990 -0.273 0.000 1.406 140 C CA -1.046 57.858 59.018 -0.189 0.000 1.763 140 C CB -1.772 25.835 27.740 -0.222 0.000 2.761 140 C HN 0.349 nan 8.230 nan 0.000 0.566 141 K N 2.653 122.955 120.400 -0.164 0.000 2.351 141 K HA 0.094 4.414 4.320 -0.001 0.000 0.287 141 K C -1.282 175.246 176.600 -0.120 0.000 1.068 141 K CA -0.463 55.742 56.287 -0.136 0.000 0.998 141 K CB 0.705 33.173 32.500 -0.053 0.000 0.968 141 K HN 0.270 nan 8.250 nan 0.000 0.464 142 P HA 0.003 nan 4.420 nan 0.000 0.245 142 P C -0.486 176.768 177.300 -0.076 0.000 1.206 142 P CA 0.517 63.551 63.100 -0.110 0.000 0.781 142 P CB 0.237 31.862 31.700 -0.126 0.000 0.994 143 M N -1.566 117.994 119.600 -0.065 0.000 2.067 143 M HA 0.435 4.914 4.480 -0.001 0.000 0.286 143 M C 0.560 176.885 176.300 0.042 0.000 0.922 143 M CA -0.555 54.737 55.300 -0.013 0.000 0.937 143 M CB 2.092 34.676 32.600 -0.027 0.000 1.550 143 M HN -0.312 nan 8.290 nan 0.000 0.433 144 S N 1.103 116.822 115.700 0.032 0.000 2.368 144 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 144 S C 1.408 176.042 174.600 0.057 0.000 1.030 144 S CA 1.788 60.009 58.200 0.035 0.000 0.999 144 S CB -0.618 62.592 63.200 0.016 0.000 0.844 144 S HN 0.902 nan 8.310 nan 0.000 0.459 145 N N 0.151 118.890 118.700 0.065 0.000 2.364 145 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 145 N C 0.051 175.599 175.510 0.062 0.000 1.022 145 N CA 0.202 53.283 53.050 0.051 0.000 0.883 145 N CB -0.141 38.371 38.487 0.042 0.000 0.965 145 N HN 0.395 nan 8.380 nan 0.000 0.438 146 F N 1.849 121.777 119.950 -0.036 0.000 2.496 146 F HA 0.105 4.632 4.527 -0.001 0.000 0.344 146 F C 0.590 176.352 175.800 -0.062 0.000 1.155 146 F CA 0.039 58.008 58.000 -0.051 0.000 1.302 146 F CB 0.601 39.578 39.000 -0.038 0.000 1.159 146 F HN 0.055 nan 8.300 nan 0.000 0.595 147 R N 3.902 124.153 120.500 -0.414 0.000 2.626 147 R HA 0.412 4.751 4.340 -0.001 0.000 0.274 147 R C -2.088 173.972 176.300 -0.399 0.000 1.031 147 R CA -0.878 55.085 56.100 -0.227 0.000 0.898 147 R CB 0.988 31.163 30.300 -0.208 0.000 1.222 147 R HN 0.556 nan 8.270 nan 0.000 0.455 148 F N 1.642 121.475 119.950 -0.194 0.000 2.411 148 F HA 0.547 5.074 4.527 -0.001 0.000 0.355 148 F C 0.656 176.332 175.800 -0.207 0.000 1.117 148 F CA 0.671 58.562 58.000 -0.181 0.000 1.139 148 F CB 1.735 40.736 39.000 0.001 0.000 1.120 148 F HN 0.868 nan 8.300 nan 0.000 0.493 149 G N 3.125 111.855 108.800 -0.117 0.000 2.890 149 G HA2 0.197 4.156 3.960 -0.001 0.000 0.199 149 G HA3 0.197 4.156 3.960 -0.001 0.000 0.199 149 G C 0.217 175.074 174.900 -0.070 0.000 1.729 149 G CA -0.059 44.990 45.100 -0.086 0.000 0.767 149 G HN 0.515 nan 8.290 nan 0.000 0.804 150 E N -0.637 119.501 120.200 -0.103 0.000 2.444 150 E HA 0.094 4.444 4.350 -0.001 0.000 0.209 150 E C 1.760 178.303 176.600 -0.096 0.000 0.806 150 E CA -0.247 56.048 56.400 -0.175 0.000 1.240 150 E CB 0.461 30.109 29.700 -0.087 0.000 1.238 150 E HN 0.362 nan 8.360 nan 0.000 0.591 151 N N 0.376 119.079 118.700 0.004 0.000 2.381 151 N HA -0.135 4.605 4.740 -0.001 0.000 0.182 151 N C 1.209 176.724 175.510 0.008 0.000 1.025 151 N CA 0.799 53.867 53.050 0.029 0.000 0.888 151 N CB 0.179 38.696 38.487 0.050 0.000 0.965 151 N HN 0.150 nan 8.380 nan 0.000 0.438 152 H N -0.764 118.182 119.070 -0.207 0.000 2.553 152 H HA 0.293 4.848 4.556 -0.001 0.000 0.276 152 H C 1.589 176.858 175.328 -0.098 0.000 0.979 152 H CA 0.804 56.686 56.048 -0.278 0.000 1.268 152 H CB 0.143 29.507 29.762 -0.662 0.000 1.450 152 H HN 0.251 nan 8.280 nan 0.000 0.527 153 A N 0.121 122.972 122.820 0.053 0.000 2.147 153 A HA 0.161 4.481 4.320 -0.001 0.000 0.211 153 A C 1.848 179.368 177.584 -0.107 0.000 1.160 153 A CA 0.391 52.431 52.037 0.005 0.000 0.781 153 A CB -0.193 18.624 19.000 -0.306 0.000 0.842 153 A HN 0.291 nan 8.150 nan 0.000 0.475 154 I N -1.099 119.413 120.570 -0.096 0.000 2.927 154 I HA -0.035 4.135 4.170 -0.001 0.000 0.268 154 I C 1.644 177.809 176.117 0.080 0.000 1.153 154 I CA 0.511 61.834 61.300 0.039 0.000 1.459 154 I CB -0.045 37.980 38.000 0.041 0.000 1.149 154 I HN 0.154 nan 8.210 nan 0.000 0.443 155 M N 0.414 120.036 119.600 0.038 0.000 2.556 155 M HA 0.178 4.658 4.480 -0.001 0.000 0.245 155 M C 1.978 178.330 176.300 0.087 0.000 1.128 155 M CA 0.558 55.881 55.300 0.038 0.000 1.069 155 M CB -1.180 31.396 32.600 -0.039 0.000 1.469 155 M HN 0.188 nan 8.290 nan 0.000 0.494 156 G N -0.482 108.397 108.800 0.133 0.000 2.492 156 G HA2 0.060 4.020 3.960 -0.001 0.000 0.214 156 G HA3 0.060 4.020 3.960 -0.001 0.000 0.214 156 G C 1.604 176.701 174.900 0.329 0.000 1.147 156 G CA 0.137 45.375 45.100 0.231 0.000 0.809 156 G HN 0.274 nan 8.290 nan 0.000 0.533 157 V N 1.437 121.518 119.914 0.279 0.000 2.379 157 V HA -0.017 4.103 4.120 -0.001 0.000 0.245 157 V C 3.216 179.524 176.094 0.358 0.000 1.044 157 V CA 1.956 64.444 62.300 0.312 0.000 1.036 157 V CB -0.320 31.696 31.823 0.320 0.000 0.664 157 V HN 0.403 nan 8.190 nan 0.000 0.453 158 A N -0.758 122.228 122.820 0.278 0.000 2.121 158 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 158 A C 2.002 179.729 177.584 0.238 0.000 1.154 158 A CA 1.464 53.638 52.037 0.230 0.000 0.679 158 A CB -0.688 18.372 19.000 0.100 0.000 0.795 158 A HN 0.613 nan 8.150 nan 0.000 0.458 159 F N 1.904 121.912 119.950 0.096 0.000 2.293 159 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 159 F C 2.419 178.221 175.800 0.003 0.000 1.086 159 F CA 2.169 60.184 58.000 0.024 0.000 1.375 159 F CB -0.576 38.433 39.000 0.014 0.000 1.045 159 F HN 0.287 nan 8.300 nan 0.000 0.516 160 T N -2.740 111.722 114.554 -0.154 0.000 2.851 160 T HA -0.176 4.173 4.350 -0.001 0.000 0.262 160 T C 1.785 176.371 174.700 -0.189 0.000 1.043 160 T CA 1.106 63.056 62.100 -0.249 0.000 1.140 160 T CB -1.163 67.692 68.868 -0.021 0.000 0.872 160 T HN 0.449 nan 8.240 nan 0.000 0.446 161 W N 1.374 122.592 121.300 -0.135 0.000 2.333 161 W HA 0.039 4.699 4.660 -0.001 0.000 0.316 161 W C 2.658 179.085 176.519 -0.152 0.000 1.215 161 W CA 0.734 58.014 57.345 -0.108 0.000 1.278 161 W CB -0.899 28.529 29.460 -0.054 0.000 1.154 161 W HN 0.049 nan 8.180 nan 0.000 0.486 162 V N 0.423 120.387 119.914 0.084 0.000 2.913 162 V HA -0.262 3.857 4.120 -0.001 0.000 0.260 162 V C 1.900 177.885 176.094 -0.181 0.000 1.098 162 V CA 1.171 63.464 62.300 -0.013 0.000 1.121 162 V CB -0.545 31.285 31.823 0.011 0.000 0.714 162 V HN 0.205 nan 8.190 nan 0.000 0.487 163 M N -1.128 118.190 119.600 -0.470 0.000 2.567 163 M HA 0.234 4.713 4.480 -0.001 0.000 0.261 163 M C 2.214 178.243 176.300 -0.453 0.000 1.180 163 M CA 1.216 56.045 55.300 -0.785 0.000 1.143 163 M CB -0.482 30.956 32.600 -1.937 0.000 1.319 163 M HN 0.348 nan 8.290 nan 0.000 0.490 164 A N 0.385 123.074 122.820 -0.219 0.000 1.968 164 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 164 A C 2.016 179.587 177.584 -0.021 0.000 1.169 164 A CA 0.866 52.918 52.037 0.025 0.000 0.638 164 A CB -0.576 18.386 19.000 -0.063 0.000 0.812 164 A HN 0.342 nan 8.150 nan 0.000 0.446 165 L N -0.033 121.193 121.223 0.006 0.000 2.017 165 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 165 L C 2.648 179.597 176.870 0.131 0.000 1.073 165 L CA 2.303 57.200 54.840 0.096 0.000 0.745 165 L CB -1.399 40.742 42.059 0.136 0.000 0.894 165 L HN 0.410 nan 8.230 nan 0.000 0.432 166 A N -2.213 120.675 122.820 0.114 0.000 2.216 166 A HA -0.201 4.118 4.320 -0.001 0.000 0.214 166 A C 2.453 180.223 177.584 0.309 0.000 1.160 166 A CA 1.243 53.406 52.037 0.210 0.000 0.725 166 A CB -1.016 18.113 19.000 0.215 0.000 0.784 166 A HN 0.612 nan 8.150 nan 0.000 0.472 167 C N -2.174 117.188 119.300 0.103 0.000 2.525 167 C HA 0.494 4.953 4.460 -0.001 0.000 0.291 167 C C 2.856 177.949 174.990 0.172 0.000 1.351 167 C CA 0.943 59.914 59.018 -0.079 0.000 1.771 167 C CB -0.574 26.846 27.740 -0.532 0.000 2.177 167 C HN 0.649 nan 8.230 nan 0.000 0.510 168 A N -0.129 122.794 122.820 0.172 0.000 2.044 168 A HA 0.473 4.792 4.320 -0.001 0.000 0.213 168 A C 2.270 180.092 177.584 0.396 0.000 1.169 168 A CA 1.244 53.461 52.037 0.300 0.000 0.724 168 A CB -0.738 18.362 19.000 0.165 0.000 0.840 168 A HN 0.634 nan 8.150 nan 0.000 0.463 169 A N 0.962 123.968 122.820 0.310 0.000 1.873 169 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 169 A C 0.150 177.755 177.584 0.035 0.000 1.186 169 A CA 1.627 53.776 52.037 0.186 0.000 0.616 169 A CB -1.618 17.475 19.000 0.155 0.000 0.823 169 A HN 0.389 nan 8.150 nan 0.000 0.442 170 P HA -0.212 nan 4.420 nan 0.000 0.219 170 P C -1.319 175.783 177.300 -0.330 0.000 1.161 170 P CA 2.639 65.648 63.100 -0.152 0.000 0.909 170 P CB -1.137 30.367 31.700 -0.326 0.000 0.793 171 P HA -0.125 nan 4.420 nan 0.000 0.218 171 P C 1.719 178.870 177.300 -0.248 0.000 1.148 171 P CA 1.341 64.155 63.100 -0.477 0.000 0.822 171 P CB -0.462 30.733 31.700 -0.841 0.000 0.784 172 L N -0.625 120.508 121.223 -0.150 0.000 2.291 172 L HA -0.042 4.297 4.340 -0.001 0.000 0.214 172 L C 1.242 178.056 176.870 -0.095 0.000 1.120 172 L CA 0.957 55.746 54.840 -0.084 0.000 0.799 172 L CB -0.098 41.907 42.059 -0.091 0.000 0.925 172 L HN -0.101 nan 8.230 nan 0.000 0.446 173 V N -4.148 115.702 119.914 -0.106 0.000 2.719 173 V HA 0.788 4.907 4.120 -0.001 0.000 0.330 173 V C 0.280 176.298 176.094 -0.127 0.000 1.224 173 V CA -0.019 62.222 62.300 -0.098 0.000 1.314 173 V CB -0.020 31.759 31.823 -0.073 0.000 1.416 173 V HN 0.275 nan 8.190 nan 0.000 0.651 174 G N -0.604 108.098 108.800 -0.163 0.000 1.801 174 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.203 174 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.203 174 G C -0.517 174.235 174.900 -0.248 0.000 2.274 174 G CA -0.123 44.833 45.100 -0.240 0.000 1.481 174 G HN 0.361 nan 8.290 nan 0.000 0.471 175 W N 3.390 124.513 121.300 -0.294 0.000 2.745 175 W HA 0.530 5.189 4.660 -0.001 0.000 0.370 175 W C 1.150 177.329 176.519 -0.566 0.000 1.274 175 W CA 1.286 58.401 57.345 -0.383 0.000 1.502 175 W CB -0.357 28.844 29.460 -0.432 0.000 1.589 175 W HN 1.029 nan 8.180 nan 0.000 0.482 176 S N 1.539 117.183 115.700 -0.092 0.000 3.683 176 S HA -0.225 4.244 4.470 -0.001 0.000 0.636 176 S C -0.331 174.178 174.600 -0.152 0.000 2.235 176 S CA 1.190 59.340 58.200 -0.084 0.000 2.445 176 S CB -0.469 62.718 63.200 -0.021 0.000 0.330 176 S HN 0.732 nan 8.310 nan 0.000 1.763 177 R N -0.353 120.069 120.500 -0.130 0.000 2.634 177 R HA 0.614 4.953 4.340 -0.001 0.000 0.263 177 R C -1.871 174.372 176.300 -0.096 0.000 1.060 177 R CA -0.990 55.051 56.100 -0.097 0.000 0.898 177 R CB 0.145 30.486 30.300 0.068 0.000 1.253 177 R HN 0.453 nan 8.270 nan 0.000 0.461 178 Y N 1.832 122.167 120.300 0.059 0.000 2.304 178 Y HA 0.596 5.146 4.550 -0.001 0.000 0.327 178 Y C 0.646 176.606 175.900 0.100 0.000 1.209 178 Y CA -0.385 57.761 58.100 0.078 0.000 1.299 178 Y CB 1.095 39.592 38.460 0.062 0.000 1.249 178 Y HN 0.611 nan 8.280 nan 0.000 0.519 179 I N 4.660 125.421 120.570 0.318 0.000 2.785 179 I HA 0.411 4.580 4.170 -0.001 0.000 0.293 179 I C -2.928 173.359 176.117 0.283 0.000 1.446 179 I CA -2.495 58.966 61.300 0.267 0.000 1.028 179 I CB 2.617 40.788 38.000 0.285 0.000 1.349 179 I HN 0.305 nan 8.210 nan 0.000 0.438 180 P HA 0.148 nan 4.420 nan 0.000 0.269 180 P C -1.458 176.057 177.300 0.358 0.000 1.209 180 P CA 0.283 63.544 63.100 0.270 0.000 0.776 180 P CB 0.469 32.334 31.700 0.275 0.000 0.876 181 E N 0.761 121.199 120.200 0.397 0.000 2.212 181 E HA 0.461 4.810 4.350 -0.001 0.000 0.268 181 E C 0.982 177.807 176.600 0.376 0.000 0.902 181 E CA -0.825 55.839 56.400 0.441 0.000 0.779 181 E CB 1.278 31.287 29.700 0.513 0.000 1.172 181 E HN 0.627 nan 8.360 nan 0.000 0.409 182 G N 3.013 112.026 108.800 0.355 0.000 2.774 182 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.342 182 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.342 182 G C 0.916 175.968 174.900 0.254 0.000 1.185 182 G CA 1.010 46.296 45.100 0.310 0.000 0.956 182 G HN 0.600 nan 8.290 nan 0.000 0.561 183 M N 1.366 121.099 119.600 0.221 0.000 2.659 183 M HA 0.106 4.585 4.480 -0.001 0.000 0.243 183 M C 0.657 177.137 176.300 0.300 0.000 1.111 183 M CA 1.238 56.653 55.300 0.192 0.000 1.070 183 M CB -0.057 32.537 32.600 -0.011 0.000 1.525 183 M HN 0.501 nan 8.290 nan 0.000 0.517 184 Q N -1.092 118.909 119.800 0.336 0.000 2.460 184 Q HA -0.211 4.128 4.340 -0.001 0.000 0.311 184 Q C 0.388 176.684 176.000 0.493 0.000 1.396 184 Q CA 0.641 56.688 55.803 0.407 0.000 0.838 184 Q CB -2.647 26.303 28.738 0.354 0.000 1.140 184 Q HN 0.674 nan 8.270 nan 0.000 0.415 185 C N -2.037 117.549 119.300 0.477 0.000 3.484 185 C HA 0.122 4.581 4.460 -0.001 0.000 0.543 185 C C 1.451 176.708 174.990 0.446 0.000 1.395 185 C CA 0.547 59.781 59.018 0.360 0.000 2.412 185 C CB 0.115 28.024 27.740 0.281 0.000 3.532 185 C HN 0.726 nan 8.230 nan 0.000 0.584 186 S N -0.298 115.685 115.700 0.472 0.000 2.655 186 S HA 0.589 5.058 4.470 -0.001 0.000 0.265 186 S C -0.630 174.217 174.600 0.410 0.000 1.240 186 S CA -0.187 58.202 58.200 0.314 0.000 0.986 186 S CB 0.725 63.934 63.200 0.015 0.000 0.985 186 S HN 0.493 nan 8.310 nan 0.000 0.562 187 c N 0.771 119.535 118.600 0.273 0.000 2.727 187 c HA 0.798 5.367 4.570 -0.001 0.000 0.369 187 c C 0.686 174.904 174.090 0.215 0.000 1.067 187 c CA -0.233 56.229 56.329 0.221 0.000 1.273 187 c CB 0.482 43.037 42.510 0.075 0.000 1.778 187 c HN 1.197 nan 8.230 nan 0.000 0.467 188 G N 2.699 111.718 108.800 0.365 0.000 3.251 188 G HA2 0.706 4.665 3.960 -0.001 0.000 0.248 188 G HA3 0.706 4.665 3.960 -0.001 0.000 0.248 188 G C -0.535 174.646 174.900 0.469 0.000 1.320 188 G CA -0.483 44.896 45.100 0.466 0.000 0.982 188 G HN 0.503 nan 8.290 nan 0.000 0.575 189 I N 0.939 121.629 120.570 0.200 0.000 2.779 189 I HA 0.111 4.280 4.170 -0.001 0.000 0.285 189 I C -0.019 175.853 176.117 -0.408 0.000 1.134 189 I CA -0.495 60.697 61.300 -0.179 0.000 1.398 189 I CB 1.192 38.993 38.000 -0.331 0.000 1.404 189 I HN 0.353 nan 8.210 nan 0.000 0.587 190 D N 4.250 124.530 120.400 -0.199 0.000 2.342 190 D HA -0.008 4.631 4.640 -0.001 0.000 0.260 190 D C 0.247 176.362 176.300 -0.309 0.000 1.278 190 D CA 0.337 54.300 54.000 -0.062 0.000 0.910 190 D CB 0.121 40.988 40.800 0.111 0.000 1.079 190 D HN 0.301 nan 8.370 nan 0.000 0.496 191 Y N 2.438 122.491 120.300 -0.411 0.000 2.462 191 Y HA 0.075 4.624 4.550 -0.001 0.000 0.261 191 Y C 0.718 176.412 175.900 -0.344 0.000 1.146 191 Y CA -0.069 57.733 58.100 -0.497 0.000 1.283 191 Y CB 0.125 38.156 38.460 -0.715 0.000 1.090 191 Y HN 0.450 nan 8.280 nan 0.000 0.526 192 Y N -1.057 119.344 120.300 0.169 0.000 2.559 192 Y HA 0.178 4.728 4.550 -0.001 0.000 0.279 192 Y C 1.331 177.260 175.900 0.049 0.000 1.117 192 Y CA 0.110 58.226 58.100 0.026 0.000 1.263 192 Y CB -0.013 38.227 38.460 -0.366 0.000 1.230 192 Y HN -0.148 nan 8.280 nan 0.000 0.528 193 T N -2.128 112.576 114.554 0.250 0.000 2.926 193 T HA 0.406 4.755 4.350 -0.001 0.000 0.289 193 T C -2.238 172.605 174.700 0.237 0.000 1.054 193 T CA -2.179 60.066 62.100 0.242 0.000 1.015 193 T CB 2.327 71.350 68.868 0.258 0.000 1.167 193 T HN -0.253 nan 8.240 nan 0.000 0.526 194 P HA 0.061 nan 4.420 nan 0.000 0.215 194 P C 0.483 177.923 177.300 0.234 0.000 1.160 194 P CA 0.772 63.991 63.100 0.199 0.000 0.869 194 P CB -0.449 31.341 31.700 0.150 0.000 0.782 195 H N 0.368 119.496 119.070 0.097 0.000 2.394 195 H HA -0.166 4.390 4.556 -0.001 0.000 0.322 195 H C 0.512 175.873 175.328 0.054 0.000 1.012 195 H CA -0.136 55.952 56.048 0.067 0.000 1.084 195 H CB -0.680 29.122 29.762 0.067 0.000 1.597 195 H HN 0.285 nan 8.280 nan 0.000 0.375 196 E N 1.248 121.496 120.200 0.080 0.000 2.267 196 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 196 E C 1.869 178.411 176.600 -0.098 0.000 0.998 196 E CA 1.024 57.427 56.400 0.005 0.000 0.830 196 E CB -0.009 29.710 29.700 0.031 0.000 0.751 196 E HN 0.718 nan 8.360 nan 0.000 0.491 197 E N 0.129 120.237 120.200 -0.154 0.000 2.267 197 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 197 E C 1.309 177.696 176.600 -0.356 0.000 0.998 197 E CA 1.126 57.390 56.400 -0.227 0.000 0.830 197 E CB 0.168 29.778 29.700 -0.151 0.000 0.751 197 E HN 0.016 nan 8.360 nan 0.000 0.491 198 T N -0.516 113.747 114.554 -0.486 0.000 3.275 198 T HA 0.089 4.438 4.350 -0.001 0.000 0.298 198 T C -0.650 173.926 174.700 -0.206 0.000 0.988 198 T CA -0.322 61.563 62.100 -0.358 0.000 0.936 198 T CB -0.133 68.492 68.868 -0.404 0.000 1.159 198 T HN 0.145 nan 8.240 nan 0.000 0.519 199 N N 2.853 121.477 118.700 -0.128 0.000 2.537 199 N HA -0.129 4.611 4.740 -0.001 0.000 0.286 199 N C 0.093 175.713 175.510 0.184 0.000 1.245 199 N CA 0.460 53.522 53.050 0.019 0.000 0.704 199 N CB -0.672 37.765 38.487 -0.083 0.000 0.910 199 N HN 0.481 nan 8.380 nan 0.000 0.542 200 N N 1.261 120.069 118.700 0.179 0.000 2.240 200 N HA -0.064 4.675 4.740 -0.001 0.000 0.187 200 N C 1.594 177.270 175.510 0.277 0.000 1.042 200 N CA 0.768 53.959 53.050 0.235 0.000 0.861 200 N CB -0.225 38.383 38.487 0.202 0.000 1.026 200 N HN 0.588 nan 8.380 nan 0.000 0.441 201 E N 0.794 121.150 120.200 0.259 0.000 2.130 201 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 201 E C 1.494 178.245 176.600 0.252 0.000 0.998 201 E CA 1.615 58.185 56.400 0.283 0.000 0.806 201 E CB 0.074 29.938 29.700 0.273 0.000 0.738 201 E HN 0.424 nan 8.360 nan 0.000 0.459 202 S N -0.317 115.564 115.700 0.302 0.000 2.453 202 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 202 S C 1.706 176.438 174.600 0.221 0.000 1.005 202 S CA 0.455 58.853 58.200 0.330 0.000 0.949 202 S CB -0.302 63.196 63.200 0.496 0.000 0.774 202 S HN 0.339 nan 8.310 nan 0.000 0.510 203 F N 2.770 122.762 119.950 0.069 0.000 2.234 203 F HA 0.153 4.680 4.527 -0.001 0.000 0.296 203 F C 2.075 177.860 175.800 -0.025 0.000 1.089 203 F CA 0.219 58.114 58.000 -0.175 0.000 1.343 203 F CB -0.484 38.529 39.000 0.021 0.000 1.040 203 F HN 0.030 nan 8.300 nan 0.000 0.498 204 V N 0.739 120.604 119.914 -0.083 0.000 2.358 204 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 204 V C 2.563 178.602 176.094 -0.091 0.000 1.047 204 V CA 1.445 63.611 62.300 -0.222 0.000 1.035 204 V CB -0.652 30.925 31.823 -0.411 0.000 0.658 204 V HN 0.247 nan 8.190 nan 0.000 0.452 205 I N -0.100 120.469 120.570 -0.000 0.000 2.091 205 I HA -0.312 3.857 4.170 -0.001 0.000 0.239 205 I C 2.496 178.616 176.117 0.005 0.000 1.061 205 I CA 2.401 63.734 61.300 0.054 0.000 1.317 205 I CB -1.228 36.824 38.000 0.086 0.000 1.031 205 I HN 0.467 nan 8.210 nan 0.000 0.401 206 Y N 1.109 121.289 120.300 -0.200 0.000 2.193 206 Y HA -0.278 4.272 4.550 -0.001 0.000 0.285 206 Y C 2.713 178.419 175.900 -0.323 0.000 1.166 206 Y CA 2.018 59.946 58.100 -0.286 0.000 1.181 206 Y CB -0.298 37.910 38.460 -0.419 0.000 0.976 206 Y HN 0.089 nan 8.280 nan 0.000 0.520 207 M N -1.733 117.549 119.600 -0.529 0.000 2.236 207 M HA -0.073 4.406 4.480 -0.001 0.000 0.266 207 M C 1.647 177.768 176.300 -0.299 0.000 1.070 207 M CA 1.469 56.452 55.300 -0.529 0.000 1.137 207 M CB -0.252 31.958 32.600 -0.650 0.000 1.378 207 M HN 0.299 nan 8.290 nan 0.000 0.426 208 F N -0.549 119.257 119.950 -0.239 0.000 2.234 208 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 208 F C 1.884 177.628 175.800 -0.095 0.000 1.087 208 F CA 1.112 59.026 58.000 -0.143 0.000 1.340 208 F CB -0.013 38.914 39.000 -0.121 0.000 1.031 208 F HN -0.056 nan 8.300 nan 0.000 0.500 209 V N -1.641 118.294 119.914 0.035 0.000 2.391 209 V HA -0.136 3.983 4.120 -0.001 0.000 0.237 209 V C 2.036 178.070 176.094 -0.099 0.000 1.046 209 V CA 1.143 63.442 62.300 -0.002 0.000 1.053 209 V CB -0.538 31.283 31.823 -0.004 0.000 0.704 209 V HN 0.006 nan 8.190 nan 0.000 0.475 210 V N -0.104 119.649 119.914 -0.268 0.000 2.453 210 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 210 V C 1.894 177.765 176.094 -0.371 0.000 1.048 210 V CA 1.591 63.679 62.300 -0.354 0.000 1.049 210 V CB -0.816 30.626 31.823 -0.636 0.000 0.672 210 V HN 0.621 nan 8.190 nan 0.000 0.457 211 H N -2.801 116.087 119.070 -0.303 0.000 2.505 211 H HA 0.355 4.911 4.556 -0.001 0.000 0.289 211 H C 0.851 175.978 175.328 -0.335 0.000 1.052 211 H CA -0.067 55.773 56.048 -0.347 0.000 1.156 211 H CB 0.729 30.296 29.762 -0.326 0.000 1.507 211 H HN 0.501 nan 8.280 nan 0.000 0.548 212 F N -1.176 118.592 119.950 -0.303 0.000 1.746 212 F HA 0.112 4.638 4.527 -0.001 0.000 0.248 212 F C 1.462 177.152 175.800 -0.183 0.000 1.206 212 F CA -0.055 57.782 58.000 -0.271 0.000 1.313 212 F CB -0.027 38.801 39.000 -0.287 0.000 1.848 212 F HN -0.104 nan 8.300 nan 0.000 0.333 213 I N 1.238 121.929 120.570 0.202 0.000 2.546 213 I HA -0.202 3.968 4.170 -0.001 0.000 0.255 213 I C 1.936 178.088 176.117 0.059 0.000 1.163 213 I CA 0.473 61.866 61.300 0.156 0.000 1.457 213 I CB -0.090 37.992 38.000 0.138 0.000 1.092 213 I HN 0.260 nan 8.210 nan 0.000 0.434 214 I N 1.595 122.163 120.570 -0.002 0.000 2.133 214 I HA -0.145 4.024 4.170 -0.001 0.000 0.238 214 I C -0.186 175.908 176.117 -0.039 0.000 1.074 214 I CA 1.981 63.278 61.300 -0.004 0.000 1.342 214 I CB -2.390 35.621 38.000 0.017 0.000 1.053 214 I HN 0.110 nan 8.210 nan 0.000 0.404 215 P HA -0.107 nan 4.420 nan 0.000 0.225 215 P C 1.907 179.084 177.300 -0.205 0.000 1.148 215 P CA 0.966 63.922 63.100 -0.240 0.000 0.779 215 P CB 0.076 31.448 31.700 -0.547 0.000 0.780 216 L N -1.238 119.906 121.223 -0.133 0.000 2.127 216 L HA -0.018 4.321 4.340 -0.001 0.000 0.203 216 L C 2.064 178.972 176.870 0.064 0.000 1.080 216 L CA 1.337 56.132 54.840 -0.076 0.000 0.768 216 L CB -0.660 41.437 42.059 0.063 0.000 0.924 216 L HN -0.146 nan 8.230 nan 0.000 0.444 217 I N -1.304 119.357 120.570 0.152 0.000 2.353 217 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 217 I C 2.435 178.701 176.117 0.248 0.000 1.119 217 I CA 0.957 62.417 61.300 0.266 0.000 1.417 217 I CB -0.942 37.184 38.000 0.209 0.000 1.078 217 I HN 0.027 nan 8.210 nan 0.000 0.421 218 V N 1.140 121.122 119.914 0.114 0.000 2.594 218 V HA -0.173 3.946 4.120 -0.001 0.000 0.253 218 V C 2.083 178.213 176.094 0.060 0.000 1.069 218 V CA 1.368 63.715 62.300 0.079 0.000 1.082 218 V CB -0.298 31.542 31.823 0.028 0.000 0.680 218 V HN 0.315 nan 8.190 nan 0.000 0.469 219 I N -1.621 118.938 120.570 -0.019 0.000 3.812 219 I HA 0.070 4.239 4.170 -0.001 0.000 0.320 219 I C 1.441 177.450 176.117 -0.180 0.000 1.276 219 I CA 0.440 61.672 61.300 -0.113 0.000 1.164 219 I CB 0.025 37.883 38.000 -0.236 0.000 1.009 219 I HN 0.224 nan 8.210 nan 0.000 0.431 220 F N -0.631 119.339 119.950 0.033 0.000 2.653 220 F HA 0.143 4.669 4.527 -0.001 0.000 0.288 220 F C 1.848 177.685 175.800 0.062 0.000 1.121 220 F CA 0.381 58.399 58.000 0.029 0.000 1.384 220 F CB -0.201 38.795 39.000 -0.008 0.000 1.115 220 F HN -0.073 nan 8.300 nan 0.000 0.599 221 F N 0.111 120.145 119.950 0.141 0.000 2.206 221 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 221 F C 2.617 178.354 175.800 -0.105 0.000 1.090 221 F CA 1.546 59.563 58.000 0.028 0.000 1.323 221 F CB -0.137 38.859 39.000 -0.006 0.000 1.028 221 F HN 0.155 nan 8.300 nan 0.000 0.492 222 C N -2.049 117.253 119.300 0.004 0.000 2.551 222 C HA 0.006 4.466 4.460 -0.001 0.000 0.277 222 C C 2.481 177.381 174.990 -0.150 0.000 1.349 222 C CA -0.232 58.558 59.018 -0.380 0.000 1.750 222 C CB -1.774 25.673 27.740 -0.488 0.000 2.058 222 C HN 0.563 nan 8.230 nan 0.000 0.518 223 Y N 2.799 123.046 120.300 -0.090 0.000 2.224 223 Y HA 0.108 4.657 4.550 -0.001 0.000 0.289 223 Y C 2.456 178.362 175.900 0.011 0.000 1.146 223 Y CA 1.878 59.962 58.100 -0.028 0.000 1.182 223 Y CB -0.529 37.912 38.460 -0.031 0.000 0.983 223 Y HN 0.334 nan 8.280 nan 0.000 0.524 224 G N -0.791 108.118 108.800 0.182 0.000 2.443 224 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 224 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 224 G C 1.312 176.221 174.900 0.015 0.000 1.131 224 G CA 0.573 45.728 45.100 0.092 0.000 0.775 224 G HN 0.480 nan 8.290 nan 0.000 0.547 225 Q N -0.720 119.080 119.800 0.001 0.000 2.360 225 Q HA 0.303 4.643 4.340 -0.001 0.000 0.202 225 Q C 1.489 177.562 176.000 0.122 0.000 0.915 225 Q CA -0.073 55.779 55.803 0.081 0.000 0.943 225 Q CB 0.347 29.186 28.738 0.170 0.000 1.064 225 Q HN 0.401 nan 8.270 nan 0.000 0.511 226 L N -0.274 120.968 121.223 0.032 0.000 2.700 226 L HA 0.061 4.400 4.340 -0.001 0.000 0.234 226 L C 1.534 178.373 176.870 -0.052 0.000 1.156 226 L CA -0.071 54.770 54.840 0.002 0.000 0.946 226 L CB 0.591 42.608 42.059 -0.070 0.000 1.216 226 L HN 0.012 nan 8.230 nan 0.000 0.493 227 V N -0.711 119.193 119.914 -0.016 0.000 2.488 227 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 227 V C 2.053 178.176 176.094 0.048 0.000 1.046 227 V CA 1.603 63.897 62.300 -0.010 0.000 1.053 227 V CB -0.309 31.529 31.823 0.025 0.000 0.679 227 V HN 0.427 nan 8.190 nan 0.000 0.458 228 F N 1.183 121.120 119.950 -0.021 0.000 2.269 228 F HA -0.123 4.404 4.527 -0.001 0.000 0.301 228 F C 1.555 177.347 175.800 -0.013 0.000 1.082 228 F CA 1.118 59.112 58.000 -0.010 0.000 1.360 228 F CB -0.166 38.835 39.000 0.001 0.000 1.041 228 F HN 0.147 nan 8.300 nan 0.000 0.512 240 S N 1.339 117.046 115.700 0.011 0.000 2.439 240 S HA 0.433 4.902 4.470 -0.001 0.000 0.282 240 S C -0.100 174.506 174.600 0.009 0.000 1.170 240 S CA -0.423 57.783 58.200 0.009 0.000 1.054 240 S CB 1.046 64.251 63.200 0.008 0.000 0.956 240 S HN 0.500 nan 8.310 nan 0.000 0.490 241 A N 3.477 126.302 122.820 0.008 0.000 3.232 241 A HA 0.426 4.746 4.320 -0.001 0.000 0.312 241 A C 1.059 178.647 177.584 0.007 0.000 1.185 241 A CA -0.591 51.451 52.037 0.008 0.000 1.011 241 A CB -0.415 18.590 19.000 0.007 0.000 1.096 241 A HN 0.687 nan 8.150 nan 0.000 0.543 242 T N -0.668 113.890 114.554 0.007 0.000 2.925 242 T HA -0.046 4.303 4.350 -0.001 0.000 0.245 242 T C 2.002 176.706 174.700 0.007 0.000 1.025 242 T CA 1.901 64.005 62.100 0.006 0.000 1.149 242 T CB -0.062 68.809 68.868 0.005 0.000 0.866 242 T HN 0.469 nan 8.240 nan 0.000 0.437 243 T N 2.572 117.131 114.554 0.008 0.000 2.904 243 T HA -0.034 4.315 4.350 -0.001 0.000 0.267 243 T C 2.123 176.829 174.700 0.010 0.000 1.059 243 T CA 0.874 62.980 62.100 0.009 0.000 1.137 243 T CB -0.190 68.684 68.868 0.009 0.000 0.879 243 T HN 0.384 nan 8.240 nan 0.000 0.467 244 Q N 0.912 120.718 119.800 0.010 0.000 2.020 244 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 244 Q C 2.423 178.429 176.000 0.010 0.000 0.982 244 Q CA 1.292 57.102 55.803 0.011 0.000 0.838 244 Q CB -0.159 28.586 28.738 0.011 0.000 0.899 244 Q HN 0.370 nan 8.270 nan 0.000 0.423 245 K N 0.133 120.538 120.400 0.009 0.000 2.097 245 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 245 K C 2.001 178.607 176.600 0.009 0.000 1.049 245 K CA 0.967 57.259 56.287 0.008 0.000 0.933 245 K CB -0.064 32.440 32.500 0.006 0.000 0.717 245 K HN 0.168 nan 8.250 nan 0.000 0.442 246 A N 0.928 123.754 122.820 0.009 0.000 1.969 246 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 246 A C 1.431 179.023 177.584 0.014 0.000 1.169 246 A CA 1.242 53.285 52.037 0.011 0.000 0.635 246 A CB -0.055 18.951 19.000 0.010 0.000 0.810 246 A HN 0.204 nan 8.150 nan 0.000 0.445 247 E N -0.541 119.667 120.200 0.013 0.000 2.394 247 E HA 0.119 4.468 4.350 -0.001 0.000 0.191 247 E C 0.470 177.078 176.600 0.013 0.000 1.044 247 E CA 0.119 56.528 56.400 0.015 0.000 0.939 247 E CB 0.271 29.979 29.700 0.014 0.000 1.089 247 E HN 0.576 nan 8.360 nan 0.000 0.456 248 K N 0.151 120.559 120.400 0.012 0.000 2.374 248 K HA 0.008 4.327 4.320 -0.001 0.000 0.202 248 K C 1.255 177.862 176.600 0.013 0.000 1.040 248 K CA 0.188 56.481 56.287 0.010 0.000 1.085 248 K CB 0.723 33.227 32.500 0.007 0.000 0.873 248 K HN -0.014 nan 8.250 nan 0.000 0.539 249 E N -0.087 120.123 120.200 0.016 0.000 2.415 249 E HA -0.023 4.327 4.350 -0.001 0.000 0.197 249 E C 1.351 177.968 176.600 0.028 0.000 1.007 249 E CA 0.338 56.751 56.400 0.021 0.000 0.890 249 E CB 0.001 29.713 29.700 0.020 0.000 0.891 249 E HN -0.124 nan 8.360 nan 0.000 0.496 250 V N 0.863 120.794 119.914 0.028 0.000 2.649 250 V HA -0.128 3.991 4.120 -0.001 0.000 0.248 250 V C 2.022 178.133 176.094 0.028 0.000 1.054 250 V CA 1.812 64.133 62.300 0.036 0.000 1.073 250 V CB -0.609 31.236 31.823 0.036 0.000 0.699 250 V HN 0.361 nan 8.190 nan 0.000 0.463 251 T N -0.019 114.547 114.554 0.019 0.000 2.788 251 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 251 T C 2.034 176.746 174.700 0.021 0.000 1.044 251 T CA 1.697 63.805 62.100 0.014 0.000 1.139 251 T CB -0.188 68.683 68.868 0.006 0.000 0.867 251 T HN 0.379 nan 8.240 nan 0.000 0.454 252 R N 0.539 121.053 120.500 0.025 0.000 2.075 252 R HA 0.055 4.394 4.340 -0.001 0.000 0.232 252 R C 2.555 178.878 176.300 0.039 0.000 1.126 252 R CA 1.189 57.308 56.100 0.032 0.000 0.963 252 R CB -0.346 29.971 30.300 0.029 0.000 0.858 252 R HN 0.345 nan 8.270 nan 0.000 0.435 253 M N 0.248 119.873 119.600 0.042 0.000 2.089 253 M HA -0.223 4.256 4.480 -0.001 0.000 0.257 253 M C 1.909 178.235 176.300 0.044 0.000 1.071 253 M CA 1.869 57.200 55.300 0.052 0.000 1.096 253 M CB -0.069 32.574 32.600 0.072 0.000 1.330 253 M HN 0.129 nan 8.290 nan 0.000 0.403 254 V N 0.872 120.805 119.914 0.031 0.000 2.332 254 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 254 V C 2.210 178.316 176.094 0.019 0.000 1.055 254 V CA 2.132 64.439 62.300 0.013 0.000 1.038 254 V CB -0.686 31.139 31.823 0.002 0.000 0.651 254 V HN 0.541 nan 8.190 nan 0.000 0.450 255 I N -0.397 120.198 120.570 0.042 0.000 2.394 255 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 255 I C 2.151 178.288 176.117 0.034 0.000 1.136 255 I CA 1.003 62.339 61.300 0.060 0.000 1.425 255 I CB -0.318 37.747 38.000 0.109 0.000 1.079 255 I HN 0.236 nan 8.210 nan 0.000 0.425 256 I N 0.024 120.613 120.570 0.032 0.000 2.394 256 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 256 I C 2.218 178.340 176.117 0.009 0.000 1.136 256 I CA 1.735 63.045 61.300 0.018 0.000 1.425 256 I CB -0.903 37.112 38.000 0.025 0.000 1.079 256 I HN 0.273 nan 8.210 nan 0.000 0.425 257 M N -0.541 119.080 119.600 0.036 0.000 2.556 257 M HA 0.024 4.504 4.480 -0.001 0.000 0.245 257 M C 1.962 178.296 176.300 0.057 0.000 1.128 257 M CA 0.470 55.818 55.300 0.079 0.000 1.069 257 M CB -0.042 32.622 32.600 0.107 0.000 1.469 257 M HN -0.095 nan 8.290 nan 0.000 0.494 258 V N -0.608 119.303 119.914 -0.006 0.000 2.599 258 V HA -0.116 4.003 4.120 -0.001 0.000 0.245 258 V C 2.130 178.228 176.094 0.006 0.000 1.046 258 V CA 0.974 63.239 62.300 -0.058 0.000 1.065 258 V CB -0.224 31.533 31.823 -0.110 0.000 0.703 258 V HN 0.331 nan 8.190 nan 0.000 0.464 259 I N 0.827 121.398 120.570 0.000 0.000 2.141 259 I HA -0.154 4.016 4.170 -0.001 0.000 0.236 259 I C 2.766 178.876 176.117 -0.012 0.000 1.071 259 I CA 1.972 63.271 61.300 -0.002 0.000 1.345 259 I CB -1.478 36.516 38.000 -0.011 0.000 1.066 259 I HN 0.292 nan 8.210 nan 0.000 0.406 260 A N 0.433 123.198 122.820 -0.093 0.000 1.978 260 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 260 A C 2.309 179.733 177.584 -0.267 0.000 1.170 260 A CA 1.550 53.409 52.037 -0.296 0.000 0.636 260 A CB -1.157 17.497 19.000 -0.576 0.000 0.810 260 A HN 0.415 nan 8.150 nan 0.000 0.448 261 F N 0.350 120.213 119.950 -0.146 0.000 2.069 261 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 261 F C 1.777 177.662 175.800 0.141 0.000 1.113 261 F CA 1.983 60.059 58.000 0.128 0.000 1.214 261 F CB -0.147 38.907 39.000 0.089 0.000 0.978 261 F HN 0.136 nan 8.300 nan 0.000 0.474 262 L N -0.371 121.012 121.223 0.267 0.000 2.552 262 L HA -0.057 4.282 4.340 -0.001 0.000 0.227 262 L C 2.054 178.979 176.870 0.092 0.000 1.146 262 L CA 0.268 55.222 54.840 0.191 0.000 0.858 262 L CB -0.328 41.828 42.059 0.162 0.000 0.969 262 L HN 0.263 nan 8.230 nan 0.000 0.451 263 I N -1.465 119.118 120.570 0.022 0.000 2.480 263 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 263 I C 2.184 178.303 176.117 0.002 0.000 1.124 263 I CA 0.664 61.976 61.300 0.021 0.000 1.444 263 I CB 0.173 38.165 38.000 -0.014 0.000 1.098 263 I HN 0.342 nan 8.210 nan 0.000 0.428 264 C N -0.723 118.475 119.300 -0.171 0.000 2.522 264 C HA -0.085 4.374 4.460 -0.001 0.000 0.280 264 C C 2.239 177.019 174.990 -0.350 0.000 1.303 264 C CA 0.046 58.820 59.018 -0.406 0.000 1.709 264 C CB -1.163 26.232 27.740 -0.576 0.000 2.071 264 C HN 0.606 nan 8.230 nan 0.000 0.492 265 W N 0.182 121.342 121.300 -0.234 0.000 3.003 265 W HA 0.248 4.907 4.660 -0.001 0.000 0.257 265 W C 2.085 178.622 176.519 0.030 0.000 1.308 265 W CA -0.207 57.025 57.345 -0.188 0.000 1.529 265 W CB -0.306 28.827 29.460 -0.546 0.000 1.115 265 W HN 0.152 nan 8.180 nan 0.000 0.659 266 L N 1.179 122.532 121.223 0.217 0.000 2.044 266 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 266 L C -0.498 176.449 176.870 0.129 0.000 1.075 266 L CA 1.843 56.801 54.840 0.196 0.000 0.747 266 L CB -1.640 40.513 42.059 0.156 0.000 0.903 266 L HN -0.256 nan 8.230 nan 0.000 0.435 267 P HA -0.256 nan 4.420 nan 0.000 0.216 267 P C 1.181 178.494 177.300 0.022 0.000 1.153 267 P CA 1.607 64.739 63.100 0.052 0.000 0.858 267 P CB -0.168 31.580 31.700 0.081 0.000 0.789 268 Y N 0.415 120.685 120.300 -0.050 0.000 2.153 268 Y HA -0.092 4.458 4.550 -0.001 0.000 0.289 268 Y C 2.457 178.312 175.900 -0.075 0.000 1.127 268 Y CA 1.654 59.704 58.100 -0.084 0.000 1.131 268 Y CB -1.050 37.385 38.460 -0.042 0.000 0.995 268 Y HN -0.132 nan 8.280 nan 0.000 0.505 269 A N 0.115 122.995 122.820 0.099 0.000 1.892 269 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 269 A C 2.449 179.957 177.584 -0.126 0.000 1.188 269 A CA 2.059 54.042 52.037 -0.091 0.000 0.631 269 A CB -1.727 17.250 19.000 -0.040 0.000 0.822 269 A HN 0.611 nan 8.150 nan 0.000 0.447 270 G N -0.978 107.798 108.800 -0.040 0.000 2.394 270 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.214 270 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.214 270 G C 1.490 176.417 174.900 0.045 0.000 1.176 270 G CA 1.062 46.181 45.100 0.032 0.000 0.786 270 G HN 0.317 nan 8.290 nan 0.000 0.533 271 V N 1.639 121.481 119.914 -0.121 0.000 2.490 271 V HA -0.128 3.991 4.120 -0.001 0.000 0.250 271 V C 3.287 179.232 176.094 -0.248 0.000 1.061 271 V CA 1.857 64.011 62.300 -0.243 0.000 1.064 271 V CB -0.633 30.840 31.823 -0.582 0.000 0.670 271 V HN 0.468 nan 8.190 nan 0.000 0.461 272 A N -0.662 121.929 122.820 -0.382 0.000 1.933 272 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 272 A C 2.077 179.634 177.584 -0.045 0.000 1.175 272 A CA 1.917 53.651 52.037 -0.505 0.000 0.628 272 A CB -0.621 17.869 19.000 -0.850 0.000 0.814 272 A HN 0.549 nan 8.150 nan 0.000 0.444 273 F N -1.327 118.643 119.950 0.033 0.000 2.206 273 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 273 F C 2.027 177.889 175.800 0.103 0.000 1.090 273 F CA 1.411 59.478 58.000 0.112 0.000 1.323 273 F CB -0.442 38.592 39.000 0.056 0.000 1.028 273 F HN 0.349 nan 8.300 nan 0.000 0.492 274 Y N 0.705 120.997 120.300 -0.013 0.000 2.207 274 Y HA -0.235 4.314 4.550 -0.001 0.000 0.287 274 Y C 2.086 177.904 175.900 -0.137 0.000 1.156 274 Y CA 2.136 60.184 58.100 -0.085 0.000 1.182 274 Y CB -0.405 38.051 38.460 -0.007 0.000 0.979 274 Y HN 0.112 nan 8.280 nan 0.000 0.521 275 I N -1.588 118.961 120.570 -0.034 0.000 2.286 275 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 275 I C 1.993 178.047 176.117 -0.104 0.000 1.104 275 I CA 0.977 62.150 61.300 -0.211 0.000 1.397 275 I CB -0.450 37.307 38.000 -0.405 0.000 1.072 275 I HN 0.174 nan 8.210 nan 0.000 0.417 276 F N 1.721 121.524 119.950 -0.245 0.000 2.365 276 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 276 F C 2.273 177.881 175.800 -0.321 0.000 1.090 276 F CA 1.490 59.356 58.000 -0.224 0.000 1.408 276 F CB -0.534 38.365 39.000 -0.169 0.000 1.060 276 F HN -0.028 nan 8.300 nan 0.000 0.534 277 T N -1.725 112.493 114.554 -0.559 0.000 2.852 277 T HA -0.088 4.261 4.350 -0.001 0.000 0.256 277 T C 0.396 174.827 174.700 -0.449 0.000 1.038 277 T CA 1.075 62.806 62.100 -0.615 0.000 1.141 277 T CB -0.436 68.063 68.868 -0.616 0.000 0.869 277 T HN 0.138 nan 8.240 nan 0.000 0.439 278 H N 2.279 121.096 119.070 -0.422 0.000 2.680 278 H HA 0.363 4.919 4.556 -0.001 0.000 0.224 278 H C -0.108 175.171 175.328 -0.082 0.000 1.866 278 H CA -0.328 55.562 56.048 -0.263 0.000 1.302 278 H CB -0.774 28.798 29.762 -0.317 0.000 1.709 278 H HN 0.320 nan 8.280 nan 0.000 0.537 279 Q N 1.347 121.135 119.800 -0.019 0.000 2.736 279 Q HA 0.250 4.589 4.340 -0.001 0.000 0.234 279 Q C 0.668 176.795 176.000 0.212 0.000 1.354 279 Q CA 0.385 56.238 55.803 0.083 0.000 0.891 279 Q CB 0.037 28.769 28.738 -0.010 0.000 1.665 279 Q HN 0.875 nan 8.270 nan 0.000 0.563 280 G N 0.448 109.489 108.800 0.402 0.000 2.181 280 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.152 280 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.152 280 G C 0.101 175.198 174.900 0.329 0.000 1.026 280 G CA 0.012 45.372 45.100 0.434 0.000 0.699 280 G HN 0.496 nan 8.290 nan 0.000 0.497 281 S N -1.097 114.863 115.700 0.433 0.000 2.641 281 S HA 0.409 4.878 4.470 -0.001 0.000 0.261 281 S C 0.822 175.549 174.600 0.213 0.000 1.257 281 S CA 0.445 58.832 58.200 0.311 0.000 0.983 281 S CB 0.986 64.393 63.200 0.345 0.000 0.990 281 S HN 0.300 nan 8.310 nan 0.000 0.572 282 D N 0.999 121.456 120.400 0.095 0.000 2.856 282 D HA 0.175 4.814 4.640 -0.001 0.000 0.242 282 D C -0.188 176.081 176.300 -0.051 0.000 1.226 282 D CA -0.282 53.694 54.000 -0.041 0.000 0.855 282 D CB -0.999 39.772 40.800 -0.048 0.000 1.065 282 D HN 0.393 nan 8.370 nan 0.000 0.462 283 F N -1.218 118.721 119.950 -0.018 0.000 2.443 283 F HA 0.618 5.144 4.527 -0.001 0.000 0.353 283 F C 1.013 176.837 175.800 0.039 0.000 1.101 283 F CA -1.226 56.696 58.000 -0.130 0.000 1.226 283 F CB 0.350 39.265 39.000 -0.142 0.000 1.140 283 F HN -0.092 nan 8.300 nan 0.000 0.557 284 G N 2.607 111.474 108.800 0.112 0.000 2.553 284 G HA2 0.413 4.372 3.960 -0.001 0.000 0.278 284 G HA3 0.413 4.372 3.960 -0.001 0.000 0.278 284 G C -2.049 173.024 174.900 0.289 0.000 1.349 284 G CA -1.049 44.135 45.100 0.140 0.000 1.037 284 G HN 0.544 nan 8.290 nan 0.000 0.508 285 P HA 0.037 nan 4.420 nan 0.000 0.216 285 P C 2.091 179.529 177.300 0.230 0.000 1.154 285 P CA 0.535 63.784 63.100 0.249 0.000 0.857 285 P CB 0.167 31.981 31.700 0.190 0.000 0.787 286 I N -0.238 120.431 120.570 0.164 0.000 2.118 286 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 286 I C 2.468 178.691 176.117 0.178 0.000 1.070 286 I CA 1.441 62.803 61.300 0.103 0.000 1.327 286 I CB -2.223 35.815 38.000 0.063 0.000 1.034 286 I HN -0.127 nan 8.210 nan 0.000 0.405 287 F N 1.500 121.509 119.950 0.099 0.000 2.082 287 F HA -0.344 4.183 4.527 -0.001 0.000 0.298 287 F C 2.577 178.448 175.800 0.118 0.000 1.091 287 F CA 2.798 60.861 58.000 0.105 0.000 1.230 287 F CB -0.335 38.769 39.000 0.173 0.000 0.983 287 F HN 0.091 nan 8.300 nan 0.000 0.485 288 M N -0.632 119.048 119.600 0.133 0.000 2.466 288 M HA 0.040 4.519 4.480 -0.001 0.000 0.265 288 M C 1.882 178.272 176.300 0.150 0.000 1.122 288 M CA 1.723 57.048 55.300 0.042 0.000 1.157 288 M CB -0.753 32.034 32.600 0.311 0.000 1.352 288 M HN 0.061 nan 8.290 nan 0.000 0.464 289 T N 1.281 115.951 114.554 0.194 0.000 2.639 289 T HA -0.054 4.295 4.350 -0.001 0.000 0.261 289 T C 1.843 176.664 174.700 0.203 0.000 1.053 289 T CA 1.657 63.900 62.100 0.239 0.000 1.158 289 T CB -0.360 68.624 68.868 0.193 0.000 0.863 289 T HN 0.232 nan 8.240 nan 0.000 0.413 290 I N 2.362 122.983 120.570 0.086 0.000 2.113 290 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 290 I C -0.386 175.764 176.117 0.054 0.000 1.057 290 I CA 1.609 62.921 61.300 0.020 0.000 1.314 290 I CB -2.505 35.464 38.000 -0.052 0.000 1.022 290 I HN 0.258 nan 8.210 nan 0.000 0.408 291 P HA -0.110 nan 4.420 nan 0.000 0.218 291 P C 1.594 178.905 177.300 0.018 0.000 1.149 291 P CA 1.947 65.103 63.100 0.094 0.000 0.817 291 P CB 0.002 31.747 31.700 0.076 0.000 0.785 292 A N -0.118 122.702 122.820 -0.001 0.000 1.865 292 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 292 A C 2.112 179.399 177.584 -0.495 0.000 1.191 292 A CA 1.546 53.297 52.037 -0.477 0.000 0.623 292 A CB -1.831 16.954 19.000 -0.358 0.000 0.826 292 A HN 0.090 nan 8.150 nan 0.000 0.444 293 F N -2.008 117.784 119.950 -0.262 0.000 2.293 293 F HA -0.036 4.491 4.527 -0.001 0.000 0.300 293 F C 1.944 177.583 175.800 -0.268 0.000 1.086 293 F CA 1.118 58.910 58.000 -0.346 0.000 1.375 293 F CB -0.321 38.342 39.000 -0.562 0.000 1.045 293 F HN 0.330 nan 8.300 nan 0.000 0.516 294 F N 0.617 120.474 119.950 -0.154 0.000 2.206 294 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 294 F C 2.258 177.916 175.800 -0.237 0.000 1.090 294 F CA 0.959 58.923 58.000 -0.060 0.000 1.323 294 F CB -0.600 38.365 39.000 -0.058 0.000 1.028 294 F HN -0.101 nan 8.300 nan 0.000 0.492 295 A N -0.318 122.187 122.820 -0.525 0.000 2.014 295 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 295 A C 1.989 178.847 177.584 -1.211 0.000 1.163 295 A CA 0.903 52.219 52.037 -1.202 0.000 0.652 295 A CB -0.572 17.456 19.000 -1.621 0.000 0.808 295 A HN 0.346 nan 8.150 nan 0.000 0.449 296 K N 0.590 120.598 120.400 -0.653 0.000 2.546 296 K HA 0.004 4.324 4.320 -0.001 0.000 0.198 296 K C 0.887 177.484 176.600 -0.006 0.000 1.028 296 K CA 0.821 56.958 56.287 -0.250 0.000 1.150 296 K CB -0.202 32.230 32.500 -0.113 0.000 0.876 296 K HN 0.664 nan 8.250 nan 0.000 0.508 297 T N -2.408 112.083 114.554 -0.106 0.000 3.148 297 T HA -0.076 4.274 4.350 -0.001 0.000 0.253 297 T C 1.881 176.522 174.700 -0.099 0.000 1.134 297 T CA 0.595 62.680 62.100 -0.025 0.000 1.051 297 T CB -0.044 68.808 68.868 -0.026 0.000 0.959 297 T HN 0.155 nan 8.240 nan 0.000 0.525 298 S N 2.498 118.135 115.700 -0.106 0.000 2.380 298 S HA -0.178 4.292 4.470 -0.001 0.000 0.229 298 S C 2.254 176.580 174.600 -0.457 0.000 1.043 298 S CA 1.041 59.076 58.200 -0.275 0.000 1.038 298 S CB -0.967 62.390 63.200 0.262 0.000 0.872 298 S HN 0.728 nan 8.310 nan 0.000 0.456 299 A N 0.233 122.971 122.820 -0.138 0.000 2.238 299 A HA 0.444 4.763 4.320 -0.001 0.000 0.208 299 A C 1.978 179.510 177.584 -0.087 0.000 1.177 299 A CA 0.751 52.735 52.037 -0.087 0.000 0.804 299 A CB -0.305 18.711 19.000 0.026 0.000 0.823 299 A HN 0.525 nan 8.150 nan 0.000 0.482 300 V N -1.552 118.281 119.914 -0.135 0.000 3.048 300 V HA -0.066 4.053 4.120 -0.001 0.000 0.241 300 V C 2.101 178.177 176.094 -0.030 0.000 1.129 300 V CA 1.111 63.377 62.300 -0.056 0.000 1.128 300 V CB -1.142 30.667 31.823 -0.022 0.000 0.849 300 V HN 0.743 nan 8.190 nan 0.000 0.475 301 Y N 0.580 120.893 120.300 0.022 0.000 2.544 301 Y HA 0.222 4.772 4.550 -0.001 0.000 0.286 301 Y C 1.958 177.885 175.900 0.045 0.000 1.141 301 Y CA 0.022 58.133 58.100 0.020 0.000 1.299 301 Y CB -1.262 37.196 38.460 -0.003 0.000 1.030 301 Y HN 0.125 nan 8.280 nan 0.000 0.543 302 N N 1.802 120.488 118.700 -0.023 0.000 2.058 302 N HA -0.093 4.646 4.740 -0.001 0.000 0.191 302 N C -0.873 174.711 175.510 0.122 0.000 1.037 302 N CA 1.935 55.020 53.050 0.058 0.000 0.848 302 N CB -1.538 36.903 38.487 -0.076 0.000 1.021 302 N HN 0.376 nan 8.380 nan 0.000 0.422 303 P HA 0.142 nan 4.420 nan 0.000 0.251 303 P C 1.359 178.764 177.300 0.175 0.000 1.223 303 P CA 0.278 63.512 63.100 0.223 0.000 0.796 303 P CB 0.276 32.072 31.700 0.161 0.000 1.068 304 V N 0.241 120.234 119.914 0.133 0.000 2.323 304 V HA -0.167 3.952 4.120 -0.001 0.000 0.244 304 V C 2.365 178.518 176.094 0.100 0.000 1.041 304 V CA 1.559 63.915 62.300 0.093 0.000 1.025 304 V CB -0.971 30.904 31.823 0.086 0.000 0.656 304 V HN 0.022 nan 8.190 nan 0.000 0.451 305 I N -1.038 119.613 120.570 0.136 0.000 2.546 305 I HA -0.184 3.986 4.170 -0.001 0.000 0.255 305 I C 2.438 178.655 176.117 0.166 0.000 1.163 305 I CA 1.272 62.646 61.300 0.124 0.000 1.457 305 I CB -0.419 37.653 38.000 0.119 0.000 1.092 305 I HN 0.318 nan 8.210 nan 0.000 0.434 306 Y N 1.710 122.033 120.300 0.038 0.000 2.333 306 Y HA -0.147 4.403 4.550 -0.001 0.000 0.290 306 Y C 2.071 177.978 175.900 0.012 0.000 1.144 306 Y CA 1.232 59.346 58.100 0.024 0.000 1.228 306 Y CB -0.199 38.274 38.460 0.021 0.000 0.985 306 Y HN 0.101 nan 8.280 nan 0.000 0.542 307 I N -1.296 119.263 120.570 -0.018 0.000 3.081 307 I HA -0.151 4.018 4.170 -0.001 0.000 0.274 307 I C 1.934 178.025 176.117 -0.043 0.000 1.178 307 I CA 0.522 61.757 61.300 -0.107 0.000 1.460 307 I CB -0.113 37.837 38.000 -0.083 0.000 1.137 307 I HN 0.016 nan 8.210 nan 0.000 0.443 308 M N -0.268 119.336 119.600 0.006 0.000 2.618 308 M HA 0.086 4.566 4.480 -0.001 0.000 0.240 308 M C 1.518 177.828 176.300 0.018 0.000 1.123 308 M CA 1.099 56.406 55.300 0.011 0.000 1.060 308 M CB 0.252 32.866 32.600 0.024 0.000 1.535 308 M HN 0.278 nan 8.290 nan 0.000 0.507 309 M N -2.446 117.170 119.600 0.026 0.000 2.227 309 M HA 0.153 4.633 4.480 -0.001 0.000 0.226 309 M C 0.668 176.984 176.300 0.026 0.000 1.423 309 M CA 0.104 55.424 55.300 0.034 0.000 1.055 309 M CB 0.471 33.105 32.600 0.057 0.000 1.572 309 M HN 0.066 nan 8.290 nan 0.000 0.567 315 N N 0.421 119.081 118.700 -0.067 0.000 2.109 315 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 315 N C 1.478 176.973 175.510 -0.025 0.000 1.034 315 N CA 1.646 54.675 53.050 -0.034 0.000 0.846 315 N CB -0.162 38.316 38.487 -0.015 0.000 1.010 315 N HN 0.179 nan 8.380 nan 0.000 0.425 316 C N 0.960 120.247 119.300 -0.022 0.000 2.396 316 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 316 C C 2.741 177.645 174.990 -0.143 0.000 1.231 316 C CA 0.788 59.804 59.018 -0.002 0.000 1.775 316 C CB -0.908 26.835 27.740 0.005 0.000 2.036 316 C HN 0.496 nan 8.230 nan 0.000 0.484 317 M N 0.150 119.659 119.600 -0.152 0.000 2.086 317 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 317 M C 2.047 178.283 176.300 -0.106 0.000 1.067 317 M CA 1.848 57.052 55.300 -0.161 0.000 1.116 317 M CB -0.181 32.333 32.600 -0.144 0.000 1.348 317 M HN 0.275 nan 8.290 nan 0.000 0.407 318 V N 0.047 119.920 119.914 -0.068 0.000 2.626 318 V HA -0.220 3.899 4.120 -0.001 0.000 0.252 318 V C 2.156 178.242 176.094 -0.013 0.000 1.067 318 V CA 2.040 64.317 62.300 -0.037 0.000 1.081 318 V CB -1.360 30.447 31.823 -0.027 0.000 0.686 318 V HN 0.563 nan 8.190 nan 0.000 0.468 319 T N -0.229 114.329 114.554 0.006 0.000 2.737 319 T HA -0.175 4.175 4.350 -0.001 0.000 0.265 319 T C 1.996 176.745 174.700 0.082 0.000 1.038 319 T CA 2.034 64.175 62.100 0.069 0.000 1.144 319 T CB -0.462 68.510 68.868 0.172 0.000 0.866 319 T HN 0.540 nan 8.240 nan 0.000 0.434 320 T N 2.391 116.960 114.554 0.025 0.000 2.777 320 T HA 0.099 4.449 4.350 -0.001 0.000 0.266 320 T C 1.966 176.681 174.700 0.024 0.000 1.040 320 T CA 0.646 62.762 62.100 0.028 0.000 1.141 320 T CB -0.452 68.345 68.868 -0.118 0.000 0.868 320 T HN 0.177 nan 8.240 nan 0.000 0.444 321 L N 0.325 121.541 121.223 -0.012 0.000 2.131 321 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 321 L C 2.502 179.374 176.870 0.003 0.000 1.092 321 L CA 0.436 55.269 54.840 -0.011 0.000 0.759 321 L CB -0.400 41.642 42.059 -0.028 0.000 0.903 321 L HN 0.432 nan 8.230 nan 0.000 0.435 322 C N -1.072 118.235 119.300 0.011 0.000 3.828 322 C HA -0.159 4.300 4.460 -0.001 0.000 0.219 322 C C 2.228 177.229 174.990 0.017 0.000 2.883 322 C CA 0.479 59.505 59.018 0.014 0.000 1.774 322 C CB 0.156 27.908 27.740 0.019 0.000 1.809 322 C HN 0.878 nan 8.230 nan 0.000 0.303 323 C N -3.006 116.306 119.300 0.019 0.000 5.382 323 C HA 0.358 4.818 4.460 -0.001 0.000 0.329 323 C C 0.555 175.555 174.990 0.016 0.000 0.673 323 C CA 0.383 59.412 59.018 0.018 0.000 2.311 323 C CB -0.839 26.908 27.740 0.013 0.000 2.104 323 C HN 1.186 nan 8.230 nan 0.000 0.328 324 G N 2.812 111.619 108.800 0.013 0.000 2.990 324 G HA2 0.573 4.533 3.960 -0.001 0.000 0.300 324 G HA3 0.573 4.533 3.960 -0.001 0.000 0.300 324 G C -0.529 174.376 174.900 0.010 0.000 1.498 324 G CA -0.116 44.990 45.100 0.010 0.000 1.074 324 G HN 0.916 nan 8.290 nan 0.000 0.542 325 K N 1.701 122.109 120.400 0.012 0.000 2.336 325 K HA 0.358 4.678 4.320 -0.001 0.000 0.262 325 K C -0.229 176.374 176.600 0.005 0.000 0.992 325 K CA -0.325 55.968 56.287 0.011 0.000 0.927 325 K CB 0.850 33.359 32.500 0.015 0.000 0.956 325 K HN 0.258 nan 8.250 nan 0.000 0.495 326 N N 0.744 119.447 118.700 0.004 0.000 2.284 326 N HA 0.391 5.130 4.740 -0.001 0.000 0.289 326 N C -2.783 172.727 175.510 0.000 0.000 1.179 326 N CA -1.598 51.453 53.050 0.001 0.000 0.774 326 N CB 1.733 40.221 38.487 0.001 0.000 1.548 326 N HN 0.602 nan 8.380 nan 0.000 0.473 327 P HA 0.359 nan 4.420 nan 0.000 0.280 327 P C -0.864 176.435 177.300 -0.002 0.000 1.300 327 P CA -0.006 63.093 63.100 -0.002 0.000 0.785 327 P CB 0.560 32.258 31.700 -0.004 0.000 0.874 328 L N 2.424 123.646 121.223 -0.002 0.000 2.342 328 L HA 0.884 5.224 4.340 -0.001 0.000 0.271 328 L C 0.705 177.573 176.870 -0.003 0.000 1.008 328 L CA -0.489 54.350 54.840 -0.003 0.000 0.818 328 L CB 2.383 44.441 42.059 -0.003 0.000 1.296 328 L HN 0.544 nan 8.230 nan 0.000 0.427 329 G N 0.000 108.798 108.800 -0.003 0.000 5.446 329 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 329 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 329 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925