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 2zvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSLVISTS DXXXXXXXFK GDLRKGMELA KRVGYQAVEI AVRDPSIVDW DATA SEQUENCE NEVKILSEEL NLPICAIGTG QAYLADGLSL THPNDEIRKK AIERVVKHTE DATA SEQUENCE VAGMFGALVI IGLVRGRREG RSYEETEELF IESMKRLLEL TEHAKFVIEP DATA SEQUENCE LNRYETDFIN TIDDALRILR KINSNRVGIL ADTFHMNIEE VNIPESLKRA DATA SEQUENCE GEKLYHFHVA DSNRWAPGCG HFDFRSVFNT LKEIGYNRYV SVECLPLPGG DATA SEQUENCE MEEAAEIAFK TLKELI 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.682 32.600 0.136 0.000 1.302 2 K N 4.121 124.502 120.400 -0.032 0.000 2.328 2 K HA 0.794 5.077 4.320 -0.061 0.000 0.246 2 K C -1.437 175.344 176.600 0.302 0.000 0.955 2 K CA -0.765 55.543 56.287 0.035 0.000 0.817 2 K CB 2.485 34.816 32.500 -0.281 0.000 1.208 2 K HN 0.590 nan 8.250 nan 0.000 0.432 3 L N 1.893 123.347 121.223 0.385 0.000 2.295 3 L HA 0.447 4.750 4.340 -0.061 0.000 0.285 3 L C -0.174 177.067 176.870 0.619 0.000 1.035 3 L CA -0.394 54.746 54.840 0.499 0.000 0.806 3 L CB 1.665 43.975 42.059 0.419 0.000 1.214 3 L HN 0.785 nan 8.230 nan 0.000 0.426 4 S N 3.538 119.545 115.700 0.512 0.000 2.632 4 S HA 0.695 5.128 4.470 -0.061 0.000 0.289 4 S C -1.031 173.501 174.600 -0.114 0.000 1.115 4 S CA -0.900 57.444 58.200 0.240 0.000 0.889 4 S CB 2.306 65.554 63.200 0.079 0.000 1.116 4 S HN 0.514 nan 8.310 nan 0.000 0.486 5 L N 2.263 123.224 121.223 -0.437 0.000 2.362 5 L HA 0.611 4.914 4.340 -0.061 0.000 0.275 5 L C -1.278 175.395 176.870 -0.329 0.000 0.998 5 L CA -0.907 53.535 54.840 -0.663 0.000 0.820 5 L CB 1.873 43.226 42.059 -1.177 0.000 1.270 5 L HN 0.709 nan 8.230 nan 0.000 0.415 6 V N 5.849 125.606 119.914 -0.262 0.000 2.461 6 V HA 0.286 4.369 4.120 -0.061 0.000 0.275 6 V C 0.353 176.347 176.094 -0.167 0.000 1.047 6 V CA -0.316 61.875 62.300 -0.181 0.000 0.955 6 V CB 1.262 32.964 31.823 -0.201 0.000 0.988 6 V HN 0.589 nan 8.190 nan 0.000 0.471 7 I N 2.534 123.028 120.570 -0.127 0.000 2.433 7 I HA 0.730 4.863 4.170 -0.061 0.000 0.292 7 I C 0.243 176.311 176.117 -0.081 0.000 1.001 7 I CA -0.479 60.750 61.300 -0.118 0.000 1.119 7 I CB 2.132 40.053 38.000 -0.132 0.000 1.289 7 I HN 0.564 nan 8.210 nan 0.000 0.438 8 S N 3.709 119.363 115.700 -0.076 0.000 2.513 8 S HA 0.686 5.119 4.470 -0.061 0.000 0.276 8 S C 0.128 174.693 174.600 -0.059 0.000 1.254 8 S CA -0.362 57.812 58.200 -0.044 0.000 1.053 8 S CB 1.104 64.279 63.200 -0.042 0.000 0.958 8 S HN 0.860 nan 8.310 nan 0.000 0.491 9 T N -0.137 114.406 114.554 -0.019 0.000 2.906 9 T HA 0.632 4.946 4.350 -0.061 0.000 0.295 9 T C -0.006 174.739 174.700 0.076 0.000 1.061 9 T CA -0.816 61.254 62.100 -0.049 0.000 1.000 9 T CB 1.251 70.004 68.868 -0.191 0.000 1.103 9 T HN 0.533 nan 8.240 nan 0.000 0.486 10 S N 1.319 117.061 115.700 0.070 0.000 2.596 10 S HA 0.294 4.727 4.470 -0.061 0.000 0.260 10 S C 0.283 175.004 174.600 0.201 0.000 1.336 10 S CA -0.472 57.791 58.200 0.106 0.000 0.993 10 S CB 0.421 63.662 63.200 0.068 0.000 0.923 10 S HN 0.919 nan 8.310 nan 0.000 0.567 20 K N 1.170 121.593 120.400 0.038 0.000 2.074 20 K HA -0.061 4.222 4.320 -0.061 0.000 0.209 20 K C 2.018 178.522 176.600 -0.160 0.000 1.048 20 K CA 1.768 58.008 56.287 -0.077 0.000 0.926 20 K CB -0.815 31.701 32.500 0.027 0.000 0.713 20 K HN 0.520 nan 8.250 nan 0.000 0.444 21 G N 1.716 110.450 108.800 -0.110 0.000 2.433 21 G HA2 -0.269 3.654 3.960 -0.061 0.000 0.216 21 G HA3 -0.269 3.654 3.960 -0.061 0.000 0.216 21 G C 1.046 175.856 174.900 -0.149 0.000 1.186 21 G CA 1.145 46.183 45.100 -0.102 0.000 0.779 21 G HN 0.191 nan 8.290 nan 0.000 0.543 22 D N 0.165 120.451 120.400 -0.190 0.000 2.144 22 D HA -0.093 4.510 4.640 -0.061 0.000 0.199 22 D C 2.407 178.546 176.300 -0.270 0.000 0.984 22 D CA 0.599 54.475 54.000 -0.206 0.000 0.834 22 D CB -0.305 40.375 40.800 -0.199 0.000 0.955 22 D HN 0.232 nan 8.370 nan 0.000 0.465 23 L N 1.267 122.233 121.223 -0.429 0.000 1.994 23 L HA -0.142 4.161 4.340 -0.061 0.000 0.208 23 L C 2.317 179.051 176.870 -0.227 0.000 1.071 23 L CA 1.642 56.234 54.840 -0.412 0.000 0.745 23 L CB -0.298 41.394 42.059 -0.611 0.000 0.892 23 L HN -0.153 nan 8.230 nan 0.000 0.431 24 R N -0.357 120.033 120.500 -0.184 0.000 2.097 24 R HA -0.242 4.062 4.340 -0.061 0.000 0.236 24 R C 2.405 178.647 176.300 -0.097 0.000 1.135 24 R CA 2.089 58.123 56.100 -0.111 0.000 0.934 24 R CB -0.589 29.660 30.300 -0.085 0.000 0.846 24 R HN 0.363 nan 8.270 nan 0.000 0.431 25 K N 0.144 120.482 120.400 -0.103 0.000 2.032 25 K HA -0.156 4.127 4.320 -0.061 0.000 0.209 25 K C 2.160 178.707 176.600 -0.088 0.000 1.048 25 K CA 1.851 58.087 56.287 -0.085 0.000 0.927 25 K CB -0.409 32.041 32.500 -0.085 0.000 0.712 25 K HN 0.295 nan 8.250 nan 0.000 0.441 26 G N 1.132 109.864 108.800 -0.112 0.000 2.446 26 G HA2 -0.262 3.661 3.960 -0.061 0.000 0.217 26 G HA3 -0.262 3.661 3.960 -0.061 0.000 0.217 26 G C 1.499 176.341 174.900 -0.097 0.000 1.168 26 G CA 1.091 46.124 45.100 -0.112 0.000 0.771 26 G HN 0.262 nan 8.290 nan 0.000 0.551 27 M N 0.186 119.727 119.600 -0.097 0.000 2.175 27 M HA -0.005 4.438 4.480 -0.061 0.000 0.264 27 M C 2.468 178.739 176.300 -0.047 0.000 1.063 27 M CA 1.238 56.494 55.300 -0.073 0.000 1.119 27 M CB -0.336 32.221 32.600 -0.071 0.000 1.377 27 M HN 0.293 nan 8.290 nan 0.000 0.415 28 E N 0.474 120.644 120.200 -0.049 0.000 2.150 28 E HA -0.193 4.120 4.350 -0.061 0.000 0.193 28 E C 1.975 178.555 176.600 -0.034 0.000 0.985 28 E CA 0.969 57.347 56.400 -0.037 0.000 0.814 28 E CB -0.197 29.480 29.700 -0.039 0.000 0.752 28 E HN 0.334 nan 8.360 nan 0.000 0.466 29 L N 1.098 122.298 121.223 -0.038 0.000 2.027 29 L HA -0.079 4.224 4.340 -0.061 0.000 0.206 29 L C 2.268 179.140 176.870 0.005 0.000 1.074 29 L CA 1.982 56.805 54.840 -0.027 0.000 0.745 29 L CB -0.574 41.464 42.059 -0.034 0.000 0.898 29 L HN 0.005 nan 8.230 nan 0.000 0.433 30 A N -0.435 122.394 122.820 0.016 0.000 1.908 30 A HA -0.268 4.015 4.320 -0.061 0.000 0.218 30 A C 2.357 179.999 177.584 0.097 0.000 1.181 30 A CA 2.074 54.181 52.037 0.118 0.000 0.627 30 A CB -0.653 18.351 19.000 0.006 0.000 0.818 30 A HN 0.466 nan 8.150 nan 0.000 0.445 31 K N 0.038 120.449 120.400 0.019 0.000 2.002 31 K HA -0.123 4.160 4.320 -0.061 0.000 0.209 31 K C 2.221 178.785 176.600 -0.060 0.000 1.048 31 K CA 1.827 58.109 56.287 -0.008 0.000 0.930 31 K CB -0.374 32.120 32.500 -0.009 0.000 0.714 31 K HN 0.419 nan 8.250 nan 0.000 0.438 32 R N -0.191 120.272 120.500 -0.061 0.000 2.091 32 R HA -0.116 4.187 4.340 -0.061 0.000 0.238 32 R C 1.872 178.074 176.300 -0.163 0.000 1.136 32 R CA 1.808 57.856 56.100 -0.086 0.000 0.959 32 R CB -0.303 29.960 30.300 -0.062 0.000 0.856 32 R HN 0.113 nan 8.270 nan 0.000 0.437 33 V N -0.843 118.943 119.914 -0.214 0.000 2.453 33 V HA 0.028 4.111 4.120 -0.061 0.000 0.247 33 V C 1.596 177.137 176.094 -0.921 0.000 1.048 33 V CA 1.738 63.764 62.300 -0.456 0.000 1.049 33 V CB 0.101 31.694 31.823 -0.384 0.000 0.672 33 V HN 0.790 nan 8.190 nan 0.000 0.457 34 G N -2.471 105.900 108.800 -0.716 0.000 2.227 34 G HA2 -0.177 3.746 3.960 -0.061 0.000 0.168 34 G HA3 -0.177 3.746 3.960 -0.061 0.000 0.168 34 G C -0.132 174.534 174.900 -0.391 0.000 1.006 34 G CA -0.437 44.259 45.100 -0.673 0.000 0.684 34 G HN 0.345 nan 8.290 nan 0.000 0.489 35 Y N 1.255 121.425 120.300 -0.217 0.000 2.578 35 Y HA 0.316 4.824 4.550 -0.069 0.000 0.339 35 Y C 1.983 177.954 175.900 0.119 0.000 1.231 35 Y CA 1.104 59.267 58.100 0.105 0.000 1.461 35 Y CB 0.615 39.116 38.460 0.069 0.000 1.323 35 Y HN 0.207 nan 8.280 nan 0.000 0.590 36 Q N 1.594 121.620 119.800 0.376 0.000 2.354 36 Q HA 0.296 4.599 4.340 -0.061 0.000 0.203 36 Q C 0.011 176.169 176.000 0.264 0.000 0.933 36 Q CA 0.667 56.644 55.803 0.291 0.000 0.901 36 Q CB 0.455 29.384 28.738 0.319 0.000 1.007 36 Q HN 0.701 nan 8.270 nan 0.000 0.495 37 A N -0.587 122.379 122.820 0.243 0.000 2.588 37 A HA 0.713 4.996 4.320 -0.061 0.000 0.290 37 A C -1.782 175.785 177.584 -0.028 0.000 1.136 37 A CA -0.580 51.490 52.037 0.055 0.000 0.681 37 A CB 1.576 20.490 19.000 -0.144 0.000 1.282 37 A HN -0.022 nan 8.150 nan 0.000 0.421 38 V N -0.410 119.435 119.914 -0.115 0.000 3.001 38 V HA 0.771 4.854 4.120 -0.061 0.000 0.314 38 V C -0.904 175.100 176.094 -0.150 0.000 1.099 38 V CA -0.422 61.795 62.300 -0.138 0.000 0.989 38 V CB 1.898 33.646 31.823 -0.125 0.000 1.040 38 V HN 1.024 nan 8.190 nan 0.000 0.434 39 E N 4.207 124.336 120.200 -0.118 0.000 2.234 39 E HA 0.606 4.920 4.350 -0.061 0.000 0.266 39 E C -1.134 175.441 176.600 -0.041 0.000 0.877 39 E CA -0.691 55.670 56.400 -0.065 0.000 0.758 39 E CB 1.840 31.549 29.700 0.016 0.000 1.170 39 E HN 0.739 nan 8.360 nan 0.000 0.415 40 I N 0.077 120.646 120.570 -0.001 0.000 2.910 40 I HA 0.917 5.050 4.170 -0.061 0.000 0.310 40 I C -0.903 175.285 176.117 0.119 0.000 1.043 40 I CA -1.141 60.199 61.300 0.066 0.000 1.053 40 I CB 2.172 40.260 38.000 0.147 0.000 1.242 40 I HN 0.484 nan 8.210 nan 0.000 0.452 41 A N 3.739 126.657 122.820 0.164 0.000 2.375 41 A HA 0.732 5.016 4.320 -0.061 0.000 0.295 41 A C -0.780 176.957 177.584 0.255 0.000 1.066 41 A CA -0.517 51.625 52.037 0.175 0.000 0.722 41 A CB 1.375 20.448 19.000 0.122 0.000 1.206 41 A HN 1.071 nan 8.150 nan 0.000 0.435 42 V N 1.019 121.116 119.914 0.304 0.000 2.789 42 V HA 0.615 4.698 4.120 -0.061 0.000 0.311 42 V C 0.977 177.270 176.094 0.332 0.000 1.073 42 V CA -0.710 61.786 62.300 0.327 0.000 0.921 42 V CB 1.543 33.602 31.823 0.393 0.000 1.009 42 V HN 1.041 nan 8.190 nan 0.000 0.426 43 R N 1.715 122.350 120.500 0.225 0.000 2.061 43 R HA -0.000 4.303 4.340 -0.061 0.000 0.230 43 R C 0.141 176.556 176.300 0.192 0.000 1.140 43 R CA 1.936 58.157 56.100 0.203 0.000 0.940 43 R CB 0.123 30.498 30.300 0.125 0.000 0.839 43 R HN 0.935 nan 8.270 nan 0.000 0.429 44 D N -0.534 119.921 120.400 0.092 0.000 2.542 44 D HA 0.189 4.793 4.640 -0.061 0.000 0.252 44 D C -1.911 174.389 176.300 -0.000 0.000 1.222 44 D CA -2.390 51.614 54.000 0.007 0.000 0.895 44 D CB 2.103 42.907 40.800 0.006 0.000 1.207 44 D HN -0.006 nan 8.370 nan 0.000 0.558 45 P HA -0.106 nan 4.420 nan 0.000 0.225 45 P C 1.074 178.525 177.300 0.252 0.000 1.156 45 P CA 0.531 63.781 63.100 0.249 0.000 0.787 45 P CB 0.164 31.946 31.700 0.137 0.000 0.802 46 S N 0.660 116.407 115.700 0.079 0.000 2.500 46 S HA -0.125 4.308 4.470 -0.061 0.000 0.239 46 S C 1.950 176.548 174.600 -0.004 0.000 0.989 46 S CA 0.973 59.207 58.200 0.057 0.000 0.951 46 S CB -1.528 61.681 63.200 0.014 0.000 0.759 46 S HN 0.391 nan 8.310 nan 0.000 0.523 47 I N -1.446 119.085 120.570 -0.065 0.000 3.783 47 I HA 0.357 4.490 4.170 -0.061 0.000 0.310 47 I C -0.094 175.872 176.117 -0.252 0.000 1.274 47 I CA -0.377 60.846 61.300 -0.128 0.000 1.294 47 I CB 0.037 37.965 38.000 -0.120 0.000 1.051 47 I HN 0.013 nan 8.210 nan 0.000 0.435 48 V N 2.397 122.070 119.914 -0.402 0.000 2.539 48 V HA 0.203 4.286 4.120 -0.061 0.000 0.292 48 V C -0.469 175.184 176.094 -0.734 0.000 1.045 48 V CA -0.368 61.468 62.300 -0.773 0.000 0.945 48 V CB 1.492 32.427 31.823 -1.480 0.000 0.993 48 V HN 0.182 nan 8.190 nan 0.000 0.464 49 D N 2.765 122.841 120.400 -0.541 0.000 2.441 49 D HA 0.166 4.769 4.640 -0.061 0.000 0.221 49 D C 0.429 176.558 176.300 -0.284 0.000 1.156 49 D CA -0.259 53.566 54.000 -0.290 0.000 0.896 49 D CB 0.447 41.167 40.800 -0.132 0.000 1.028 49 D HN 0.513 nan 8.370 nan 0.000 0.509 50 W N 2.558 123.901 121.300 0.072 0.000 2.595 50 W HA 0.034 4.653 4.660 -0.067 0.000 0.257 50 W C 1.719 178.326 176.519 0.148 0.000 1.267 50 W CA -0.065 57.373 57.345 0.155 0.000 1.300 50 W CB -0.338 29.210 29.460 0.146 0.000 1.120 50 W HN 0.426 nan 8.180 nan 0.000 0.618 51 N N 0.590 119.425 118.700 0.226 0.000 2.120 51 N HA -0.171 4.532 4.740 -0.061 0.000 0.188 51 N C 1.466 177.062 175.510 0.143 0.000 1.024 51 N CA 1.427 54.566 53.050 0.149 0.000 0.852 51 N CB -0.248 38.290 38.487 0.084 0.000 1.003 51 N HN 0.255 nan 8.380 nan 0.000 0.424 52 E N 0.459 120.725 120.200 0.109 0.000 2.072 52 E HA -0.125 4.188 4.350 -0.061 0.000 0.191 52 E C 2.035 178.720 176.600 0.142 0.000 0.985 52 E CA 0.851 57.306 56.400 0.090 0.000 0.801 52 E CB 0.051 29.778 29.700 0.045 0.000 0.750 52 E HN 0.150 nan 8.360 nan 0.000 0.452 53 V N 1.807 121.850 119.914 0.213 0.000 2.332 53 V HA -0.307 3.776 4.120 -0.061 0.000 0.248 53 V C 2.400 178.713 176.094 0.365 0.000 1.055 53 V CA 2.017 64.496 62.300 0.299 0.000 1.038 53 V CB -0.480 31.654 31.823 0.519 0.000 0.651 53 V HN 0.220 nan 8.190 nan 0.000 0.450 54 K N -0.225 120.458 120.400 0.472 0.000 2.057 54 K HA -0.154 4.130 4.320 -0.061 0.000 0.206 54 K C 2.156 178.902 176.600 0.242 0.000 1.050 54 K CA 1.447 58.008 56.287 0.458 0.000 0.935 54 K CB -0.108 32.537 32.500 0.242 0.000 0.715 54 K HN 0.290 nan 8.250 nan 0.000 0.439 55 I N 1.689 122.359 120.570 0.167 0.000 2.127 55 I HA -0.279 3.854 4.170 -0.061 0.000 0.241 55 I C 2.444 178.618 176.117 0.095 0.000 1.075 55 I CA 0.944 62.307 61.300 0.106 0.000 1.334 55 I CB -1.250 36.797 38.000 0.078 0.000 1.040 55 I HN 0.292 nan 8.210 nan 0.000 0.405 56 L N 0.744 122.024 121.223 0.095 0.000 2.013 56 L HA -0.240 4.063 4.340 -0.061 0.000 0.212 56 L C 2.826 179.734 176.870 0.063 0.000 1.073 56 L CA 2.314 57.191 54.840 0.062 0.000 0.753 56 L CB -1.058 41.029 42.059 0.046 0.000 0.890 56 L HN 0.227 nan 8.230 nan 0.000 0.432 57 S N -0.790 114.967 115.700 0.095 0.000 2.353 57 S HA -0.260 4.173 4.470 -0.061 0.000 0.222 57 S C 1.884 176.537 174.600 0.089 0.000 1.035 57 S CA 1.753 60.004 58.200 0.085 0.000 1.025 57 S CB -0.402 62.880 63.200 0.138 0.000 0.902 57 S HN 0.672 nan 8.310 nan 0.000 0.440 58 E N 0.525 120.790 120.200 0.109 0.000 2.085 58 E HA -0.204 4.109 4.350 -0.061 0.000 0.194 58 E C 2.210 178.845 176.600 0.059 0.000 0.994 58 E CA 1.328 57.778 56.400 0.084 0.000 0.801 58 E CB -0.251 29.498 29.700 0.082 0.000 0.743 58 E HN 0.713 nan 8.360 nan 0.000 0.453 59 E N 0.845 121.076 120.200 0.053 0.000 2.085 59 E HA -0.200 4.113 4.350 -0.061 0.000 0.194 59 E C 1.728 178.345 176.600 0.029 0.000 0.994 59 E CA 0.977 57.398 56.400 0.036 0.000 0.801 59 E CB 0.046 29.765 29.700 0.031 0.000 0.743 59 E HN 0.244 nan 8.360 nan 0.000 0.453 60 L N 0.358 121.598 121.223 0.029 0.000 2.592 60 L HA 0.116 4.419 4.340 -0.061 0.000 0.227 60 L C 0.604 177.493 176.870 0.031 0.000 1.127 60 L CA -0.027 54.826 54.840 0.022 0.000 0.884 60 L CB -0.249 41.817 42.059 0.012 0.000 1.065 60 L HN 0.190 nan 8.230 nan 0.000 0.457 61 N N 1.144 119.869 118.700 0.042 0.000 2.727 61 N HA -0.240 4.463 4.740 -0.061 0.000 0.249 61 N C -0.714 174.829 175.510 0.056 0.000 1.048 61 N CA 0.404 53.484 53.050 0.050 0.000 0.714 61 N CB -0.868 37.645 38.487 0.044 0.000 0.959 61 N HN 0.221 nan 8.380 nan 0.000 0.544 62 L N 0.399 121.653 121.223 0.051 0.000 2.388 62 L HA 0.644 4.947 4.340 -0.061 0.000 0.267 62 L C -2.292 174.596 176.870 0.030 0.000 0.995 62 L CA -1.767 53.100 54.840 0.045 0.000 0.864 62 L CB 1.416 43.489 42.059 0.024 0.000 1.216 62 L HN -0.023 nan 8.230 nan 0.000 0.430 63 P HA 0.239 nan 4.420 nan 0.000 0.271 63 P C -0.790 176.463 177.300 -0.078 0.000 1.244 63 P CA 0.049 63.168 63.100 0.032 0.000 0.793 63 P CB 0.624 32.377 31.700 0.088 0.000 0.984 64 I N 1.458 121.943 120.570 -0.142 0.000 2.359 64 I HA 0.111 4.244 4.170 -0.061 0.000 0.284 64 I C 1.406 177.400 176.117 -0.205 0.000 1.018 64 I CA -0.489 60.658 61.300 -0.254 0.000 1.173 64 I CB 0.863 38.541 38.000 -0.536 0.000 1.326 64 I HN 0.538 nan 8.210 nan 0.000 0.462 65 C N 3.699 122.819 119.300 -0.300 0.000 2.467 65 C HA 0.548 4.971 4.460 -0.061 0.000 0.279 65 C C 1.057 175.891 174.990 -0.261 0.000 1.347 65 C CA 0.330 59.118 59.018 -0.383 0.000 1.748 65 C CB -0.828 26.382 27.740 -0.883 0.000 1.977 65 C HN 0.749 nan 8.230 nan 0.000 0.501 66 A N -0.039 122.656 122.820 -0.207 0.000 2.606 66 A HA 0.756 5.039 4.320 -0.061 0.000 0.293 66 A C -1.298 176.239 177.584 -0.078 0.000 1.082 66 A CA -0.446 51.484 52.037 -0.178 0.000 0.685 66 A CB 0.791 19.613 19.000 -0.297 0.000 1.284 66 A HN 0.233 nan 8.150 nan 0.000 0.408 67 I N 1.610 122.149 120.570 -0.052 0.000 2.418 67 I HA 0.473 4.606 4.170 -0.061 0.000 0.287 67 I C 0.806 176.928 176.117 0.008 0.000 1.008 67 I CA -0.342 60.958 61.300 -0.000 0.000 1.104 67 I CB 0.782 38.782 38.000 -0.000 0.000 1.264 67 I HN 0.818 nan 8.210 nan 0.000 0.438 68 G N 3.063 111.893 108.800 0.050 0.000 2.420 68 G HA2 0.464 4.388 3.960 -0.061 0.000 0.284 68 G HA3 0.464 4.388 3.960 -0.061 0.000 0.284 68 G C 0.476 175.345 174.900 -0.052 0.000 1.177 68 G CA -0.053 45.069 45.100 0.036 0.000 0.841 68 G HN 0.714 nan 8.290 nan 0.000 0.527 69 T N -1.884 112.606 114.554 -0.107 0.000 3.144 69 T HA 0.220 4.533 4.350 -0.061 0.000 0.290 69 T C 1.977 176.683 174.700 0.010 0.000 0.966 69 T CA 0.904 62.875 62.100 -0.216 0.000 0.907 69 T CB 0.564 69.173 68.868 -0.433 0.000 1.152 69 T HN 0.643 nan 8.240 nan 0.000 0.532 70 G N 1.904 110.740 108.800 0.059 0.000 2.469 70 G HA2 -0.235 3.688 3.960 -0.061 0.000 0.220 70 G HA3 -0.235 3.688 3.960 -0.061 0.000 0.220 70 G C 1.580 176.583 174.900 0.171 0.000 1.136 70 G CA 0.649 45.817 45.100 0.112 0.000 0.759 70 G HN 0.431 nan 8.290 nan 0.000 0.562 71 Q N 0.312 120.203 119.800 0.153 0.000 2.224 71 Q HA 0.059 4.362 4.340 -0.061 0.000 0.203 71 Q C 2.899 178.997 176.000 0.163 0.000 0.970 71 Q CA 1.055 56.949 55.803 0.152 0.000 0.865 71 Q CB -0.533 28.286 28.738 0.135 0.000 0.922 71 Q HN 0.489 nan 8.270 nan 0.000 0.445 72 A N -0.327 122.611 122.820 0.196 0.000 2.076 72 A HA -0.205 4.078 4.320 -0.061 0.000 0.220 72 A C 1.838 179.543 177.584 0.202 0.000 1.160 72 A CA 1.306 53.464 52.037 0.202 0.000 0.653 72 A CB -0.493 18.660 19.000 0.254 0.000 0.801 72 A HN 0.468 nan 8.150 nan 0.000 0.455 73 Y N -0.439 119.914 120.300 0.089 0.000 2.239 73 Y HA 0.147 4.659 4.550 -0.064 0.000 0.293 73 Y C 1.907 177.850 175.900 0.071 0.000 1.126 73 Y CA 1.075 59.224 58.100 0.081 0.000 1.128 73 Y CB -0.124 38.380 38.460 0.073 0.000 1.066 73 Y HN 0.126 nan 8.280 nan 0.000 0.516 74 L N 0.127 121.425 121.223 0.126 0.000 2.079 74 L HA -0.213 4.090 4.340 -0.061 0.000 0.210 74 L C 2.524 179.372 176.870 -0.036 0.000 1.081 74 L CA 1.419 56.267 54.840 0.014 0.000 0.752 74 L CB -0.734 41.399 42.059 0.124 0.000 0.896 74 L HN 0.427 nan 8.230 nan 0.000 0.433 75 A N -0.771 122.056 122.820 0.012 0.000 1.887 75 A HA -0.064 4.219 4.320 -0.061 0.000 0.210 75 A C 1.653 179.232 177.584 -0.009 0.000 1.221 75 A CA 0.877 52.919 52.037 0.008 0.000 0.635 75 A CB -0.129 18.895 19.000 0.041 0.000 0.881 75 A HN 0.279 nan 8.150 nan 0.000 0.456 76 D N -0.675 119.731 120.400 0.010 0.000 2.349 76 D HA 0.252 4.855 4.640 -0.061 0.000 0.214 76 D C 1.186 177.479 176.300 -0.012 0.000 1.063 76 D CA 0.909 54.914 54.000 0.007 0.000 0.847 76 D CB 0.145 40.968 40.800 0.037 0.000 0.933 76 D HN 0.582 nan 8.370 nan 0.000 0.513 77 G N 1.420 110.175 108.800 -0.075 0.000 2.203 77 G HA2 -0.308 3.615 3.960 -0.061 0.000 0.263 77 G HA3 -0.308 3.615 3.960 -0.061 0.000 0.263 77 G C 0.242 175.181 174.900 0.066 0.000 1.012 77 G CA -0.020 45.012 45.100 -0.113 0.000 0.749 77 G HN 0.346 nan 8.290 nan 0.000 0.512 78 L N 0.769 122.067 121.223 0.125 0.000 2.360 78 L HA 0.581 4.885 4.340 -0.061 0.000 0.276 78 L C 0.686 177.755 176.870 0.331 0.000 1.121 78 L CA 0.101 55.051 54.840 0.184 0.000 0.845 78 L CB 1.609 43.757 42.059 0.147 0.000 1.143 78 L HN 0.239 nan 8.230 nan 0.000 0.452 79 S N 2.859 118.749 115.700 0.318 0.000 2.547 79 S HA 0.461 4.894 4.470 -0.061 0.000 0.281 79 S C 0.492 175.219 174.600 0.213 0.000 1.118 79 S CA -0.759 57.627 58.200 0.311 0.000 0.947 79 S CB 1.441 64.858 63.200 0.363 0.000 1.053 79 S HN 0.603 nan 8.310 nan 0.000 0.482 80 L N 3.290 124.619 121.223 0.177 0.000 2.610 80 L HA 0.119 4.422 4.340 -0.061 0.000 0.232 80 L C 1.528 178.489 176.870 0.151 0.000 1.149 80 L CA 1.019 55.956 54.840 0.161 0.000 0.872 80 L CB -0.504 41.684 42.059 0.216 0.000 0.992 80 L HN 0.900 nan 8.230 nan 0.000 0.447 81 T N -6.225 108.401 114.554 0.120 0.000 3.231 81 T HA 0.071 4.384 4.350 -0.061 0.000 0.292 81 T C 0.545 175.264 174.700 0.031 0.000 1.001 81 T CA -0.476 61.640 62.100 0.027 0.000 0.920 81 T CB -0.278 68.512 68.868 -0.129 0.000 1.140 81 T HN 0.068 nan 8.240 nan 0.000 0.525 82 H N 4.037 123.119 119.070 0.021 0.000 3.034 82 H HA 0.115 4.633 4.556 -0.062 0.000 0.324 82 H C -1.349 173.978 175.328 -0.001 0.000 1.015 82 H CA -1.077 54.986 56.048 0.024 0.000 1.429 82 H CB 1.633 31.423 29.762 0.047 0.000 1.429 82 H HN 0.094 nan 8.280 nan 0.000 0.585 83 P HA -0.174 nan 4.420 nan 0.000 0.218 83 P C 0.530 177.938 177.300 0.179 0.000 1.148 83 P CA 0.752 63.901 63.100 0.082 0.000 0.822 83 P CB 0.339 32.034 31.700 -0.009 0.000 0.784 84 N N 1.121 120.067 118.700 0.411 0.000 2.405 84 N HA -0.014 4.689 4.740 -0.061 0.000 0.260 84 N C 0.303 175.843 175.510 0.051 0.000 1.152 84 N CA 0.246 53.397 53.050 0.169 0.000 0.948 84 N CB 0.313 38.844 38.487 0.073 0.000 1.111 84 N HN -0.190 nan 8.380 nan 0.000 0.485 85 D N 1.986 122.403 120.400 0.028 0.000 2.149 85 D HA -0.234 4.369 4.640 -0.061 0.000 0.198 85 D C 1.607 177.893 176.300 -0.024 0.000 0.990 85 D CA 1.478 55.481 54.000 0.005 0.000 0.839 85 D CB 0.236 41.039 40.800 0.004 0.000 0.948 85 D HN 0.797 nan 8.370 nan 0.000 0.460 86 E N 0.558 120.733 120.200 -0.040 0.000 2.150 86 E HA -0.153 4.160 4.350 -0.061 0.000 0.193 86 E C 1.698 178.248 176.600 -0.083 0.000 0.985 86 E CA 0.763 57.133 56.400 -0.050 0.000 0.814 86 E CB -0.117 29.555 29.700 -0.045 0.000 0.752 86 E HN 0.212 nan 8.360 nan 0.000 0.466 87 I N 1.308 121.781 120.570 -0.161 0.000 2.286 87 I HA -0.109 4.025 4.170 -0.061 0.000 0.245 87 I C 2.708 178.740 176.117 -0.142 0.000 1.104 87 I CA 1.011 62.161 61.300 -0.251 0.000 1.397 87 I CB -1.079 36.510 38.000 -0.686 0.000 1.072 87 I HN 0.163 nan 8.210 nan 0.000 0.417 88 R N 1.350 121.802 120.500 -0.080 0.000 2.096 88 R HA -0.184 4.119 4.340 -0.061 0.000 0.235 88 R C 2.345 178.649 176.300 0.008 0.000 1.127 88 R CA 1.374 57.484 56.100 0.018 0.000 0.968 88 R CB -0.053 30.278 30.300 0.053 0.000 0.861 88 R HN 0.228 nan 8.270 nan 0.000 0.440 89 K N 0.673 121.066 120.400 -0.012 0.000 2.057 89 K HA -0.166 4.117 4.320 -0.061 0.000 0.207 89 K C 1.707 178.307 176.600 -0.001 0.000 1.049 89 K CA 1.534 57.816 56.287 -0.008 0.000 0.931 89 K CB 0.082 32.574 32.500 -0.014 0.000 0.714 89 K HN 0.086 nan 8.250 nan 0.000 0.440 90 K N -0.039 120.355 120.400 -0.009 0.000 2.148 90 K HA -0.076 4.207 4.320 -0.061 0.000 0.204 90 K C 2.098 178.716 176.600 0.030 0.000 1.050 90 K CA 0.997 57.286 56.287 0.002 0.000 0.942 90 K CB -0.061 32.431 32.500 -0.014 0.000 0.724 90 K HN 0.203 nan 8.250 nan 0.000 0.446 91 A N 1.516 124.360 122.820 0.040 0.000 1.877 91 A HA -0.154 4.129 4.320 -0.061 0.000 0.216 91 A C 2.074 179.709 177.584 0.085 0.000 1.186 91 A CA 1.279 53.366 52.037 0.083 0.000 0.620 91 A CB -0.551 18.511 19.000 0.104 0.000 0.822 91 A HN 0.168 nan 8.150 nan 0.000 0.443 92 I N -0.355 120.246 120.570 0.052 0.000 2.226 92 I HA -0.261 3.872 4.170 -0.061 0.000 0.245 92 I C 2.440 178.589 176.117 0.052 0.000 1.100 92 I CA 1.631 62.952 61.300 0.036 0.000 1.374 92 I CB -0.481 37.520 38.000 0.002 0.000 1.057 92 I HN 0.450 nan 8.210 nan 0.000 0.413 93 E N 0.334 120.560 120.200 0.042 0.000 2.150 93 E HA -0.246 4.067 4.350 -0.061 0.000 0.193 93 E C 2.170 178.803 176.600 0.054 0.000 0.985 93 E CA 0.748 57.172 56.400 0.039 0.000 0.814 93 E CB -0.088 29.625 29.700 0.021 0.000 0.752 93 E HN 0.257 nan 8.360 nan 0.000 0.466 94 R N 1.131 121.676 120.500 0.074 0.000 2.075 94 R HA -0.104 4.199 4.340 -0.061 0.000 0.232 94 R C 2.068 178.475 176.300 0.179 0.000 1.126 94 R CA 1.142 57.294 56.100 0.087 0.000 0.963 94 R CB -0.646 29.729 30.300 0.124 0.000 0.858 94 R HN 0.002 nan 8.270 nan 0.000 0.435 95 V N -0.043 120.027 119.914 0.259 0.000 2.515 95 V HA -0.180 3.903 4.120 -0.061 0.000 0.250 95 V C 2.275 178.536 176.094 0.279 0.000 1.058 95 V CA 1.544 64.060 62.300 0.359 0.000 1.064 95 V CB -0.316 31.648 31.823 0.234 0.000 0.675 95 V HN 0.176 nan 8.190 nan 0.000 0.461 96 V N 0.061 120.077 119.914 0.169 0.000 2.343 96 V HA -0.279 3.804 4.120 -0.061 0.000 0.247 96 V C 2.460 178.600 176.094 0.077 0.000 1.051 96 V CA 2.025 64.402 62.300 0.127 0.000 1.036 96 V CB -0.659 31.209 31.823 0.074 0.000 0.654 96 V HN 0.574 nan 8.190 nan 0.000 0.451 97 K N -1.218 119.201 120.400 0.031 0.000 2.147 97 K HA -0.156 4.127 4.320 -0.061 0.000 0.205 97 K C 2.104 178.653 176.600 -0.085 0.000 1.049 97 K CA 1.217 57.477 56.287 -0.045 0.000 0.936 97 K CB -0.329 32.120 32.500 -0.085 0.000 0.722 97 K HN 0.560 nan 8.250 nan 0.000 0.446 98 H N 0.589 119.663 119.070 0.007 0.000 2.387 98 H HA -0.080 4.439 4.556 -0.061 0.000 0.299 98 H C 2.425 177.703 175.328 -0.084 0.000 1.090 98 H CA 1.967 57.995 56.048 -0.033 0.000 1.332 98 H CB -0.162 29.623 29.762 0.038 0.000 1.386 98 H HN 0.396 nan 8.280 nan 0.000 0.516 99 T N -1.075 113.529 114.554 0.083 0.000 2.904 99 T HA -0.085 4.228 4.350 -0.061 0.000 0.267 99 T C 1.728 176.386 174.700 -0.070 0.000 1.059 99 T CA 1.046 63.132 62.100 -0.024 0.000 1.137 99 T CB -0.048 68.823 68.868 0.005 0.000 0.879 99 T HN 0.408 nan 8.240 nan 0.000 0.467 100 E N 0.838 120.996 120.200 -0.071 0.000 2.106 100 E HA -0.049 4.264 4.350 -0.061 0.000 0.192 100 E C 2.396 178.880 176.600 -0.194 0.000 0.984 100 E CA 1.090 57.428 56.400 -0.103 0.000 0.806 100 E CB -0.304 29.348 29.700 -0.080 0.000 0.750 100 E HN 0.378 nan 8.360 nan 0.000 0.458 101 V N 1.557 121.296 119.914 -0.292 0.000 2.307 101 V HA -0.246 3.837 4.120 -0.061 0.000 0.245 101 V C 2.381 178.338 176.094 -0.228 0.000 1.045 101 V CA 1.822 63.819 62.300 -0.505 0.000 1.024 101 V CB -0.700 30.573 31.823 -0.916 0.000 0.651 101 V HN 0.304 nan 8.190 nan 0.000 0.449 102 A N 0.586 123.324 122.820 -0.137 0.000 1.972 102 A HA -0.087 4.196 4.320 -0.061 0.000 0.219 102 A C 2.374 179.928 177.584 -0.051 0.000 1.169 102 A CA 1.825 53.838 52.037 -0.041 0.000 0.635 102 A CB -1.100 17.848 19.000 -0.087 0.000 0.810 102 A HN 0.544 nan 8.150 nan 0.000 0.446 103 G N -0.882 107.853 108.800 -0.108 0.000 2.443 103 G HA2 -0.160 3.763 3.960 -0.061 0.000 0.219 103 G HA3 -0.160 3.763 3.960 -0.061 0.000 0.219 103 G C 1.541 176.337 174.900 -0.172 0.000 1.131 103 G CA 1.011 46.048 45.100 -0.105 0.000 0.775 103 G HN 0.487 nan 8.290 nan 0.000 0.547 104 M N -0.633 118.777 119.600 -0.318 0.000 2.296 104 M HA 0.163 4.606 4.480 -0.061 0.000 0.265 104 M C 1.132 177.022 176.300 -0.684 0.000 1.064 104 M CA 1.038 55.994 55.300 -0.573 0.000 1.109 104 M CB 0.066 32.117 32.600 -0.916 0.000 1.396 104 M HN 0.268 nan 8.290 nan 0.000 0.430 105 F N -1.097 118.819 119.950 -0.058 0.000 2.706 105 F HA 0.401 4.895 4.527 -0.054 0.000 0.313 105 F C 1.468 177.243 175.800 -0.042 0.000 1.096 105 F CA 0.001 57.978 58.000 -0.038 0.000 1.219 105 F CB -0.068 38.908 39.000 -0.039 0.000 1.051 105 F HN 0.199 nan 8.300 nan 0.000 0.568 106 G N 1.319 110.153 108.800 0.057 0.000 2.221 106 G HA2 -0.085 3.839 3.960 -0.061 0.000 0.265 106 G HA3 -0.085 3.839 3.960 -0.061 0.000 0.265 106 G C 0.272 175.189 174.900 0.028 0.000 1.041 106 G CA 0.097 45.210 45.100 0.022 0.000 0.807 106 G HN 0.681 nan 8.290 nan 0.000 0.502 107 A N -0.951 121.888 122.820 0.031 0.000 2.252 107 A HA 0.888 5.172 4.320 -0.061 0.000 0.305 107 A C 0.514 178.049 177.584 -0.082 0.000 1.097 107 A CA -0.600 51.422 52.037 -0.025 0.000 0.849 107 A CB 0.799 19.788 19.000 -0.020 0.000 1.142 107 A HN 0.800 nan 8.150 nan 0.000 0.499 108 L N 0.354 121.502 121.223 -0.125 0.000 2.357 108 L HA 0.457 4.760 4.340 -0.061 0.000 0.273 108 L C -0.624 176.162 176.870 -0.139 0.000 1.080 108 L CA -0.787 53.969 54.840 -0.140 0.000 0.803 108 L CB 1.517 43.486 42.059 -0.150 0.000 1.174 108 L HN 0.368 nan 8.230 nan 0.000 0.443 109 V N 3.815 123.638 119.914 -0.152 0.000 2.370 109 V HA 0.328 4.411 4.120 -0.061 0.000 0.279 109 V C 0.292 176.408 176.094 0.037 0.000 1.029 109 V CA -0.391 61.863 62.300 -0.077 0.000 0.870 109 V CB 1.487 33.243 31.823 -0.111 0.000 0.984 109 V HN 0.465 nan 8.190 nan 0.000 0.451 110 I N 5.774 126.359 120.570 0.026 0.000 2.371 110 I HA 0.271 4.404 4.170 -0.061 0.000 0.290 110 I C -0.223 175.939 176.117 0.076 0.000 1.028 110 I CA -0.177 61.156 61.300 0.055 0.000 1.345 110 I CB 0.962 38.990 38.000 0.048 0.000 1.407 110 I HN 0.364 nan 8.210 nan 0.000 0.501 111 I N 6.759 127.392 120.570 0.104 0.000 2.377 111 I HA 0.259 4.392 4.170 -0.061 0.000 0.282 111 I C 0.857 176.987 176.117 0.022 0.000 1.091 111 I CA 0.195 61.556 61.300 0.103 0.000 1.207 111 I CB 0.069 38.182 38.000 0.188 0.000 1.429 111 I HN 0.710 nan 8.210 nan 0.000 0.491 112 G N 4.696 113.490 108.800 -0.010 0.000 3.387 112 G HA2 0.283 4.206 3.960 -0.061 0.000 0.195 112 G HA3 0.283 4.206 3.960 -0.061 0.000 0.195 112 G C 1.016 175.842 174.900 -0.123 0.000 1.853 112 G CA -0.263 44.799 45.100 -0.064 0.000 0.879 112 G HN 0.414 nan 8.290 nan 0.000 0.651 113 L N 0.421 121.565 121.223 -0.131 0.000 2.353 113 L HA -0.049 4.254 4.340 -0.061 0.000 0.220 113 L C 2.776 179.385 176.870 -0.436 0.000 1.133 113 L CA 0.185 54.850 54.840 -0.290 0.000 0.798 113 L CB -0.177 41.771 42.059 -0.185 0.000 0.922 113 L HN 0.201 nan 8.230 nan 0.000 0.445 114 V N 1.229 121.055 119.914 -0.147 0.000 2.867 114 V HA -0.246 3.837 4.120 -0.061 0.000 0.260 114 V C 2.617 178.702 176.094 -0.015 0.000 1.099 114 V CA 1.734 64.021 62.300 -0.021 0.000 1.122 114 V CB -0.534 31.331 31.823 0.071 0.000 0.708 114 V HN 0.617 nan 8.190 nan 0.000 0.490 115 R N 0.211 120.674 120.500 -0.062 0.000 2.189 115 R HA 0.309 4.612 4.340 -0.061 0.000 0.218 115 R C 1.077 177.369 176.300 -0.013 0.000 1.074 115 R CA 0.845 56.969 56.100 0.041 0.000 0.991 115 R CB -0.480 29.728 30.300 -0.154 0.000 0.883 115 R HN 0.584 nan 8.270 nan 0.000 0.457 116 G N 0.664 109.337 108.800 -0.211 0.000 2.756 116 G HA2 -0.233 3.691 3.960 -0.061 0.000 0.678 116 G HA3 -0.233 3.691 3.960 -0.061 0.000 0.678 116 G C -1.157 173.659 174.900 -0.140 0.000 1.349 116 G CA -0.387 44.598 45.100 -0.192 0.000 0.847 116 G HN 0.350 nan 8.290 nan 0.000 0.548 117 R N -0.747 119.695 120.500 -0.097 0.000 2.875 117 R HA 0.622 4.925 4.340 -0.061 0.000 0.251 117 R C 1.692 177.889 176.300 -0.172 0.000 1.123 117 R CA -0.853 55.197 56.100 -0.084 0.000 1.064 117 R CB 1.043 31.339 30.300 -0.006 0.000 1.205 117 R HN 0.543 nan 8.270 nan 0.000 0.503 118 R N 1.280 121.680 120.500 -0.166 0.000 2.120 118 R HA -0.092 4.211 4.340 -0.061 0.000 0.234 118 R C -0.358 175.862 176.300 -0.133 0.000 1.123 118 R CA 0.778 56.758 56.100 -0.201 0.000 0.975 118 R CB -0.040 30.180 30.300 -0.132 0.000 0.866 118 R HN 0.528 nan 8.270 nan 0.000 0.446 119 E N -0.621 119.529 120.200 -0.084 0.000 2.228 119 E HA -0.230 4.083 4.350 -0.061 0.000 0.213 119 E C 0.728 177.292 176.600 -0.059 0.000 1.282 119 E CA 1.175 57.535 56.400 -0.066 0.000 0.707 119 E CB -1.869 27.773 29.700 -0.096 0.000 1.150 119 E HN 0.708 nan 8.360 nan 0.000 0.362 120 G N -0.491 108.284 108.800 -0.042 0.000 2.205 120 G HA2 -0.398 3.525 3.960 -0.061 0.000 0.261 120 G HA3 -0.398 3.525 3.960 -0.061 0.000 0.261 120 G C 0.506 175.385 174.900 -0.035 0.000 0.980 120 G CA 0.753 45.835 45.100 -0.030 0.000 0.632 120 G HN 0.403 nan 8.290 nan 0.000 0.533 121 R N 0.752 121.218 120.500 -0.058 0.000 2.553 121 R HA 0.616 4.919 4.340 -0.061 0.000 0.263 121 R C 1.175 177.447 176.300 -0.047 0.000 1.066 121 R CA 0.097 56.161 56.100 -0.060 0.000 1.135 121 R CB 0.710 30.954 30.300 -0.094 0.000 1.148 121 R HN 0.459 nan 8.270 nan 0.000 0.558 122 S N -0.226 115.457 115.700 -0.028 0.000 2.589 122 S HA -0.058 4.375 4.470 -0.061 0.000 0.265 122 S C 0.837 175.444 174.600 0.012 0.000 1.342 122 S CA -0.433 57.777 58.200 0.016 0.000 1.005 122 S CB 0.393 63.610 63.200 0.028 0.000 0.909 122 S HN 0.669 nan 8.310 nan 0.000 0.555 123 Y N 1.433 121.718 120.300 -0.025 0.000 2.242 123 Y HA -0.050 4.462 4.550 -0.062 0.000 0.291 123 Y C 2.182 178.076 175.900 -0.009 0.000 1.137 123 Y CA 2.134 60.231 58.100 -0.005 0.000 1.181 123 Y CB -0.442 38.045 38.460 0.046 0.000 0.989 123 Y HN 0.797 nan 8.280 nan 0.000 0.527 124 E N 0.201 120.522 120.200 0.202 0.000 2.077 124 E HA -0.216 4.097 4.350 -0.061 0.000 0.193 124 E C 2.139 178.755 176.600 0.027 0.000 0.989 124 E CA 1.593 58.073 56.400 0.133 0.000 0.800 124 E CB -0.289 29.469 29.700 0.097 0.000 0.746 124 E HN 0.578 nan 8.360 nan 0.000 0.452 125 E N -0.211 119.974 120.200 -0.025 0.000 2.106 125 E HA -0.144 4.169 4.350 -0.061 0.000 0.192 125 E C 1.595 178.110 176.600 -0.142 0.000 0.984 125 E CA 1.467 57.830 56.400 -0.062 0.000 0.806 125 E CB 0.105 29.768 29.700 -0.060 0.000 0.750 125 E HN 0.225 nan 8.360 nan 0.000 0.458 126 T N 0.769 115.160 114.554 -0.272 0.000 2.708 126 T HA -0.194 4.119 4.350 -0.061 0.000 0.266 126 T C 1.725 176.090 174.700 -0.559 0.000 1.037 126 T CA 1.509 63.285 62.100 -0.539 0.000 1.146 126 T CB -0.263 68.067 68.868 -0.897 0.000 0.865 126 T HN 0.304 nan 8.240 nan 0.000 0.435 127 E N 0.658 120.641 120.200 -0.361 0.000 2.058 127 E HA -0.204 4.109 4.350 -0.061 0.000 0.194 127 E C 2.236 178.929 176.600 0.155 0.000 0.997 127 E CA 1.064 57.523 56.400 0.099 0.000 0.801 127 E CB 0.055 29.934 29.700 0.299 0.000 0.746 127 E HN 0.299 nan 8.360 nan 0.000 0.450 128 E N 0.543 120.780 120.200 0.061 0.000 2.077 128 E HA -0.194 4.120 4.350 -0.061 0.000 0.193 128 E C 2.145 178.760 176.600 0.024 0.000 0.989 128 E CA 0.585 57.014 56.400 0.047 0.000 0.800 128 E CB -0.379 29.334 29.700 0.022 0.000 0.746 128 E HN 0.255 nan 8.360 nan 0.000 0.452 129 L N 0.287 121.506 121.223 -0.006 0.000 2.083 129 L HA -0.124 4.179 4.340 -0.061 0.000 0.209 129 L C 2.202 179.092 176.870 0.033 0.000 1.083 129 L CA 1.263 56.097 54.840 -0.011 0.000 0.752 129 L CB -0.610 41.423 42.059 -0.044 0.000 0.899 129 L HN 0.044 nan 8.230 nan 0.000 0.433 130 F N -0.138 119.769 119.950 -0.071 0.000 2.134 130 F HA -0.191 4.299 4.527 -0.062 0.000 0.299 130 F C 2.220 178.029 175.800 0.015 0.000 1.097 130 F CA 1.619 59.625 58.000 0.011 0.000 1.264 130 F CB -0.330 38.787 39.000 0.194 0.000 1.001 130 F HN 0.051 nan 8.300 nan 0.000 0.479 131 I N 0.273 120.800 120.570 -0.071 0.000 2.226 131 I HA -0.285 3.848 4.170 -0.061 0.000 0.245 131 I C 2.251 178.250 176.117 -0.196 0.000 1.100 131 I CA 1.658 62.852 61.300 -0.177 0.000 1.374 131 I CB -0.541 37.452 38.000 -0.012 0.000 1.057 131 I HN 0.209 nan 8.210 nan 0.000 0.413 132 E N 0.356 120.485 120.200 -0.119 0.000 2.077 132 E HA -0.172 4.141 4.350 -0.061 0.000 0.193 132 E C 2.339 178.854 176.600 -0.142 0.000 0.989 132 E CA 1.583 57.922 56.400 -0.102 0.000 0.800 132 E CB -0.060 29.606 29.700 -0.057 0.000 0.746 132 E HN 0.358 nan 8.360 nan 0.000 0.452 133 S N 0.442 116.039 115.700 -0.171 0.000 2.355 133 S HA -0.129 4.304 4.470 -0.061 0.000 0.222 133 S C 1.912 176.337 174.600 -0.291 0.000 1.031 133 S CA 0.923 59.014 58.200 -0.183 0.000 0.993 133 S CB -0.054 63.067 63.200 -0.131 0.000 0.859 133 S HN 0.194 nan 8.310 nan 0.000 0.453 134 M N 1.598 120.916 119.600 -0.470 0.000 2.108 134 M HA -0.056 4.387 4.480 -0.061 0.000 0.261 134 M C 1.898 177.990 176.300 -0.348 0.000 1.066 134 M CA 1.495 56.472 55.300 -0.538 0.000 1.107 134 M CB -1.202 30.979 32.600 -0.698 0.000 1.356 134 M HN 0.246 nan 8.290 nan 0.000 0.406 135 K N -0.654 119.598 120.400 -0.246 0.000 2.097 135 K HA -0.180 4.103 4.320 -0.061 0.000 0.206 135 K C 2.117 178.644 176.600 -0.121 0.000 1.049 135 K CA 1.104 57.302 56.287 -0.149 0.000 0.933 135 K CB -0.171 32.265 32.500 -0.107 0.000 0.717 135 K HN 0.046 nan 8.250 nan 0.000 0.442 136 R N 1.559 121.981 120.500 -0.130 0.000 2.092 136 R HA -0.037 4.266 4.340 -0.061 0.000 0.231 136 R C 1.884 178.131 176.300 -0.088 0.000 1.119 136 R CA 1.239 57.284 56.100 -0.091 0.000 0.970 136 R CB -0.543 29.708 30.300 -0.082 0.000 0.864 136 R HN 0.142 nan 8.270 nan 0.000 0.440 137 L N -0.117 121.015 121.223 -0.151 0.000 2.093 137 L HA -0.107 4.196 4.340 -0.061 0.000 0.208 137 L C 2.136 178.989 176.870 -0.027 0.000 1.085 137 L CA 1.029 55.789 54.840 -0.134 0.000 0.755 137 L CB -0.330 41.489 42.059 -0.400 0.000 0.904 137 L HN 0.213 nan 8.230 nan 0.000 0.435 138 L N -0.758 120.428 121.223 -0.061 0.000 2.201 138 L HA -0.158 4.145 4.340 -0.061 0.000 0.212 138 L C 2.336 179.215 176.870 0.014 0.000 1.105 138 L CA 0.987 55.847 54.840 0.034 0.000 0.775 138 L CB -0.354 41.706 42.059 0.002 0.000 0.913 138 L HN 0.300 nan 8.230 nan 0.000 0.440 139 E N 0.160 120.351 120.200 -0.015 0.000 2.076 139 E HA -0.108 4.205 4.350 -0.061 0.000 0.190 139 E C 2.277 178.870 176.600 -0.012 0.000 0.979 139 E CA 0.746 57.136 56.400 -0.017 0.000 0.807 139 E CB 0.002 29.687 29.700 -0.026 0.000 0.761 139 E HN 0.428 nan 8.360 nan 0.000 0.454 140 L N 1.100 122.321 121.223 -0.002 0.000 2.291 140 L HA -0.014 4.289 4.340 -0.061 0.000 0.214 140 L C 1.181 178.060 176.870 0.015 0.000 1.120 140 L CA 0.611 55.454 54.840 0.006 0.000 0.799 140 L CB -0.351 41.716 42.059 0.013 0.000 0.925 140 L HN 0.174 nan 8.230 nan 0.000 0.446 141 T N -5.000 109.575 114.554 0.034 0.000 2.887 141 T HA 0.348 4.661 4.350 -0.061 0.000 0.288 141 T C 0.413 175.085 174.700 -0.046 0.000 1.021 141 T CA -0.808 61.305 62.100 0.021 0.000 1.000 141 T CB 2.439 71.374 68.868 0.111 0.000 1.034 141 T HN 0.014 nan 8.240 nan 0.000 0.467 142 E N 0.016 120.110 120.200 -0.177 0.000 2.132 142 E HA 0.022 4.335 4.350 -0.061 0.000 0.193 142 E C 1.213 177.552 176.600 -0.435 0.000 0.951 142 E CA 0.267 56.437 56.400 -0.384 0.000 0.843 142 E CB 0.158 29.442 29.700 -0.693 0.000 0.807 142 E HN 0.698 nan 8.360 nan 0.000 0.467 143 H N -0.273 118.796 119.070 -0.002 0.000 2.874 143 H HA 0.358 4.877 4.556 -0.062 0.000 0.264 143 H C 0.551 175.842 175.328 -0.061 0.000 1.007 143 H CA 0.248 56.283 56.048 -0.022 0.000 1.207 143 H CB 0.184 29.926 29.762 -0.034 0.000 1.487 143 H HN 0.011 nan 8.280 nan 0.000 0.505 144 A N 2.046 124.851 122.820 -0.025 0.000 2.587 144 A HA 0.094 4.378 4.320 -0.061 0.000 0.233 144 A C 0.560 177.950 177.584 -0.323 0.000 1.049 144 A CA 0.418 52.318 52.037 -0.229 0.000 0.754 144 A CB 0.106 18.903 19.000 -0.338 0.000 0.977 144 A HN 0.356 nan 8.150 nan 0.000 0.509 145 K N 1.682 121.821 120.400 -0.435 0.000 2.345 145 K HA 0.611 4.895 4.320 -0.061 0.000 0.255 145 K C -1.676 174.673 176.600 -0.418 0.000 0.934 145 K CA -0.415 55.723 56.287 -0.249 0.000 0.801 145 K CB 0.760 33.232 32.500 -0.047 0.000 1.137 145 K HN 0.517 nan 8.250 nan 0.000 0.424 146 F N 2.707 122.723 119.950 0.109 0.000 2.492 146 F HA 0.445 4.934 4.527 -0.063 0.000 0.327 146 F C -0.150 175.707 175.800 0.095 0.000 1.079 146 F CA -1.010 57.038 58.000 0.080 0.000 0.967 146 F CB 1.961 40.990 39.000 0.048 0.000 1.169 146 F HN 0.158 nan 8.300 nan 0.000 0.472 147 V N 1.131 121.193 119.914 0.246 0.000 2.483 147 V HA 0.580 4.663 4.120 -0.061 0.000 0.297 147 V C -0.576 175.586 176.094 0.114 0.000 1.027 147 V CA -0.910 61.483 62.300 0.156 0.000 0.855 147 V CB 1.177 33.101 31.823 0.167 0.000 0.995 147 V HN 0.681 nan 8.190 nan 0.000 0.424 148 I N 3.861 124.473 120.570 0.070 0.000 2.371 148 I HA 0.395 4.528 4.170 -0.061 0.000 0.290 148 I C 0.429 176.526 176.117 -0.034 0.000 1.028 148 I CA 0.112 61.430 61.300 0.030 0.000 1.345 148 I CB 1.233 39.251 38.000 0.030 0.000 1.407 148 I HN 0.851 nan 8.210 nan 0.000 0.501 149 E N 9.023 129.181 120.200 -0.071 0.000 2.092 149 E HA 0.373 4.686 4.350 -0.061 0.000 0.271 149 E C -2.475 174.026 176.600 -0.164 0.000 0.919 149 E CA -2.063 54.277 56.400 -0.099 0.000 0.760 149 E CB 1.230 30.877 29.700 -0.088 0.000 1.106 149 E HN 0.257 nan 8.360 nan 0.000 0.408 150 P HA 0.089 nan 4.420 nan 0.000 0.271 150 P C -0.953 176.197 177.300 -0.249 0.000 1.220 150 P CA 0.212 63.199 63.100 -0.188 0.000 0.768 150 P CB 0.577 32.204 31.700 -0.122 0.000 0.848 151 L N 2.707 123.743 121.223 -0.312 0.000 2.319 151 L HA 0.456 4.759 4.340 -0.061 0.000 0.267 151 L C 1.013 177.735 176.870 -0.246 0.000 1.011 151 L CA -1.116 53.412 54.840 -0.521 0.000 0.818 151 L CB 1.436 43.223 42.059 -0.452 0.000 1.316 151 L HN 0.407 nan 8.230 nan 0.000 0.432 152 N N 1.638 120.284 118.700 -0.090 0.000 2.371 152 N HA 0.001 4.705 4.740 -0.061 0.000 0.243 152 N C 0.802 176.324 175.510 0.021 0.000 1.287 152 N CA -0.513 52.575 53.050 0.063 0.000 0.911 152 N CB 0.916 39.527 38.487 0.207 0.000 1.142 152 N HN 0.719 nan 8.380 nan 0.000 0.451 153 R N 0.178 120.648 120.500 -0.050 0.000 2.170 153 R HA -0.214 4.090 4.340 -0.061 0.000 0.242 153 R C 0.836 177.074 176.300 -0.103 0.000 1.145 153 R CA 1.550 57.575 56.100 -0.125 0.000 0.984 153 R CB -0.838 29.311 30.300 -0.252 0.000 0.869 153 R HN 0.634 nan 8.270 nan 0.000 0.455 154 Y N 1.345 121.677 120.300 0.053 0.000 2.439 154 Y HA 0.026 4.539 4.550 -0.061 0.000 0.292 154 Y C 1.904 177.849 175.900 0.075 0.000 1.130 154 Y CA 1.061 59.202 58.100 0.068 0.000 1.254 154 Y CB 0.153 38.666 38.460 0.089 0.000 1.000 154 Y HN 0.212 nan 8.280 nan 0.000 0.554 155 E N -1.300 119.027 120.200 0.212 0.000 2.364 155 E HA 0.066 4.379 4.350 -0.061 0.000 0.196 155 E C 0.453 177.089 176.600 0.061 0.000 0.990 155 E CA 0.694 57.179 56.400 0.142 0.000 0.886 155 E CB 0.606 30.383 29.700 0.129 0.000 0.866 155 E HN 0.100 nan 8.360 nan 0.000 0.493 156 T N 0.256 114.826 114.554 0.027 0.000 2.827 156 T HA 0.090 4.403 4.350 -0.061 0.000 0.328 156 T C -1.737 172.966 174.700 0.005 0.000 1.598 156 T CA -0.677 61.421 62.100 -0.003 0.000 1.043 156 T CB 1.378 70.208 68.868 -0.064 0.000 1.447 156 T HN 0.031 nan 8.240 nan 0.000 0.491 157 D N 1.043 121.462 120.400 0.032 0.000 2.501 157 D HA 0.266 4.869 4.640 -0.061 0.000 0.224 157 D C -0.328 176.063 176.300 0.153 0.000 1.202 157 D CA -0.151 53.891 54.000 0.070 0.000 0.829 157 D CB 0.028 40.863 40.800 0.058 0.000 1.023 157 D HN 0.212 nan 8.370 nan 0.000 0.499 158 F N 2.163 122.033 119.950 -0.133 0.000 2.577 158 F HA 0.414 4.904 4.527 -0.061 0.000 0.344 158 F C -0.514 175.167 175.800 -0.199 0.000 1.145 158 F CA -1.868 55.970 58.000 -0.269 0.000 0.996 158 F CB 0.517 39.263 39.000 -0.425 0.000 1.248 158 F HN -0.001 nan 8.300 nan 0.000 0.447 159 I N 6.129 126.465 120.570 -0.390 0.000 6.847 159 I HA -0.342 3.791 4.170 -0.061 0.000 0.126 159 I C 0.024 175.998 176.117 -0.238 0.000 1.831 159 I CA 0.191 61.241 61.300 -0.416 0.000 2.038 159 I CB -0.736 36.795 38.000 -0.781 0.000 3.553 159 I HN 0.640 nan 8.210 nan 0.000 0.169 160 N N 1.565 120.197 118.700 -0.114 0.000 2.356 160 N HA 0.071 4.775 4.740 -0.061 0.000 0.178 160 N C 0.763 176.222 175.510 -0.086 0.000 1.075 160 N CA 1.242 54.234 53.050 -0.097 0.000 0.889 160 N CB 0.790 39.244 38.487 -0.056 0.000 0.999 160 N HN 0.805 nan 8.380 nan 0.000 0.464 161 T N -2.837 111.667 114.554 -0.082 0.000 2.916 161 T HA 0.497 4.810 4.350 -0.061 0.000 0.292 161 T C 1.377 176.041 174.700 -0.061 0.000 1.064 161 T CA -0.702 61.362 62.100 -0.061 0.000 1.011 161 T CB 1.408 70.246 68.868 -0.051 0.000 1.152 161 T HN -0.192 nan 8.240 nan 0.000 0.510 162 I N 0.560 121.108 120.570 -0.036 0.000 2.286 162 I HA -0.145 3.988 4.170 -0.061 0.000 0.248 162 I C 1.931 178.030 176.117 -0.031 0.000 1.115 162 I CA 1.351 62.635 61.300 -0.027 0.000 1.392 162 I CB -0.221 37.779 38.000 -0.000 0.000 1.065 162 I HN 0.709 nan 8.210 nan 0.000 0.418 163 D N 0.759 121.141 120.400 -0.031 0.000 2.178 163 D HA -0.174 4.429 4.640 -0.061 0.000 0.201 163 D C 1.680 177.957 176.300 -0.038 0.000 0.980 163 D CA 1.192 55.174 54.000 -0.031 0.000 0.842 163 D CB -0.284 40.497 40.800 -0.033 0.000 0.948 163 D HN 0.321 nan 8.370 nan 0.000 0.472 164 D N 0.640 121.008 120.400 -0.053 0.000 2.097 164 D HA -0.085 4.518 4.640 -0.061 0.000 0.195 164 D C 2.076 178.347 176.300 -0.050 0.000 0.989 164 D CA 1.267 55.234 54.000 -0.054 0.000 0.827 164 D CB -0.297 40.462 40.800 -0.069 0.000 0.966 164 D HN 0.115 nan 8.370 nan 0.000 0.456 165 A N 0.608 123.385 122.820 -0.072 0.000 1.877 165 A HA -0.132 4.151 4.320 -0.061 0.000 0.216 165 A C 2.400 179.968 177.584 -0.027 0.000 1.186 165 A CA 0.994 52.991 52.037 -0.067 0.000 0.620 165 A CB -0.870 18.085 19.000 -0.075 0.000 0.822 165 A HN 0.216 nan 8.150 nan 0.000 0.443 166 L N -1.130 120.079 121.223 -0.025 0.000 2.042 166 L HA -0.225 4.079 4.340 -0.061 0.000 0.210 166 L C 2.822 179.693 176.870 0.001 0.000 1.076 166 L CA 1.928 56.760 54.840 -0.014 0.000 0.749 166 L CB -0.472 41.581 42.059 -0.011 0.000 0.893 166 L HN 0.457 nan 8.230 nan 0.000 0.432 167 R N 0.505 121.008 120.500 0.005 0.000 2.096 167 R HA -0.153 4.150 4.340 -0.061 0.000 0.235 167 R C 2.252 178.579 176.300 0.045 0.000 1.127 167 R CA 1.435 57.547 56.100 0.020 0.000 0.968 167 R CB -0.161 30.149 30.300 0.016 0.000 0.861 167 R HN 0.332 nan 8.270 nan 0.000 0.440 168 I N 0.539 121.145 120.570 0.059 0.000 2.439 168 I HA -0.235 3.899 4.170 -0.061 0.000 0.251 168 I C 1.990 178.152 176.117 0.075 0.000 1.139 168 I CA 0.748 62.110 61.300 0.104 0.000 1.438 168 I CB -0.079 38.015 38.000 0.156 0.000 1.085 168 I HN 0.225 nan 8.210 nan 0.000 0.427 169 L N 0.270 121.518 121.223 0.040 0.000 2.083 169 L HA -0.189 4.114 4.340 -0.061 0.000 0.209 169 L C 2.690 179.570 176.870 0.017 0.000 1.083 169 L CA 1.345 56.194 54.840 0.016 0.000 0.752 169 L CB -0.574 41.475 42.059 -0.017 0.000 0.899 169 L HN 0.198 nan 8.230 nan 0.000 0.433 170 R N 0.084 120.596 120.500 0.021 0.000 2.115 170 R HA -0.131 4.172 4.340 -0.061 0.000 0.230 170 R C 2.214 178.528 176.300 0.023 0.000 1.111 170 R CA 1.020 57.132 56.100 0.021 0.000 0.976 170 R CB -0.082 30.230 30.300 0.020 0.000 0.870 170 R HN 0.380 nan 8.270 nan 0.000 0.445 171 K N 0.185 120.604 120.400 0.032 0.000 2.167 171 K HA 0.009 4.292 4.320 -0.061 0.000 0.203 171 K C 1.961 178.570 176.600 0.014 0.000 1.052 171 K CA 0.830 57.135 56.287 0.031 0.000 0.956 171 K CB 0.130 32.662 32.500 0.053 0.000 0.735 171 K HN 0.166 nan 8.250 nan 0.000 0.451 172 I N 0.862 121.436 120.570 0.007 0.000 2.406 172 I HA -0.165 3.969 4.170 -0.061 0.000 0.249 172 I C 0.230 176.343 176.117 -0.006 0.000 1.122 172 I CA 0.190 61.478 61.300 -0.020 0.000 1.431 172 I CB -0.295 37.681 38.000 -0.041 0.000 1.087 172 I HN 0.243 nan 8.210 nan 0.000 0.424 173 N N 1.477 120.182 118.700 0.008 0.000 2.696 173 N HA -0.216 4.487 4.740 -0.061 0.000 0.256 173 N C -0.596 174.930 175.510 0.025 0.000 1.031 173 N CA 0.821 53.882 53.050 0.017 0.000 0.730 173 N CB -0.636 37.859 38.487 0.014 0.000 0.894 173 N HN 0.342 nan 8.380 nan 0.000 0.544 174 S N 0.171 115.893 115.700 0.037 0.000 2.566 174 S HA 0.354 4.787 4.470 -0.061 0.000 0.273 174 S C 0.702 175.361 174.600 0.098 0.000 1.157 174 S CA -0.268 57.969 58.200 0.061 0.000 0.938 174 S CB 0.392 63.627 63.200 0.058 0.000 1.087 174 S HN 0.457 nan 8.310 nan 0.000 0.474 175 N N 3.503 122.277 118.700 0.124 0.000 2.571 175 N HA -0.013 4.690 4.740 -0.061 0.000 0.189 175 N C 1.033 176.714 175.510 0.285 0.000 1.154 175 N CA -0.149 53.023 53.050 0.203 0.000 0.907 175 N CB -0.045 38.544 38.487 0.171 0.000 0.977 175 N HN 0.482 nan 8.380 nan 0.000 0.449 176 R N 0.343 120.976 120.500 0.220 0.000 2.310 176 R HA 0.179 4.482 4.340 -0.061 0.000 0.202 176 R C -0.388 176.109 176.300 0.328 0.000 0.933 176 R CA 0.105 56.357 56.100 0.252 0.000 1.054 176 R CB 0.589 31.012 30.300 0.205 0.000 0.985 176 R HN 0.092 nan 8.270 nan 0.000 0.489 177 V N 0.236 120.296 119.914 0.244 0.000 2.483 177 V HA 0.588 4.671 4.120 -0.061 0.000 0.297 177 V C 0.316 176.323 176.094 -0.146 0.000 1.027 177 V CA -0.753 61.635 62.300 0.147 0.000 0.855 177 V CB 1.622 33.498 31.823 0.088 0.000 0.995 177 V HN 0.302 nan 8.190 nan 0.000 0.424 178 G N 3.908 112.493 108.800 -0.360 0.000 3.222 178 G HA2 0.829 4.752 3.960 -0.061 0.000 0.263 178 G HA3 0.829 4.752 3.960 -0.061 0.000 0.263 178 G C -1.219 173.470 174.900 -0.352 0.000 1.312 178 G CA -0.727 43.814 45.100 -0.931 0.000 0.934 178 G HN 0.525 nan 8.290 nan 0.000 0.577 179 I N 0.080 120.483 120.570 -0.279 0.000 2.603 179 I HA 0.438 4.571 4.170 -0.061 0.000 0.300 179 I C -1.241 174.920 176.117 0.075 0.000 1.017 179 I CA -0.829 60.438 61.300 -0.056 0.000 1.098 179 I CB 2.271 40.248 38.000 -0.038 0.000 1.279 179 I HN 0.265 nan 8.210 nan 0.000 0.437 180 L N 6.159 127.419 121.223 0.061 0.000 2.342 180 L HA 0.763 5.066 4.340 -0.061 0.000 0.276 180 L C -0.417 176.456 176.870 0.005 0.000 0.997 180 L CA -0.320 54.564 54.840 0.073 0.000 0.838 180 L CB 0.976 43.044 42.059 0.015 0.000 1.224 180 L HN 0.640 nan 8.230 nan 0.000 0.416 181 A N 3.641 126.497 122.820 0.059 0.000 2.306 181 A HA 0.634 4.917 4.320 -0.061 0.000 0.314 181 A C -0.821 176.617 177.584 -0.244 0.000 1.164 181 A CA -0.511 51.530 52.037 0.007 0.000 0.822 181 A CB 0.529 19.645 19.000 0.193 0.000 1.130 181 A HN 0.735 nan 8.150 nan 0.000 0.496 182 D N 1.656 121.950 120.400 -0.178 0.000 2.593 182 D HA 0.247 4.850 4.640 -0.061 0.000 0.251 182 D C 1.333 177.496 176.300 -0.229 0.000 1.140 182 D CA 0.350 54.232 54.000 -0.196 0.000 0.855 182 D CB 1.712 42.605 40.800 0.154 0.000 1.267 182 D HN 0.556 nan 8.370 nan 0.000 0.532 183 T N 1.673 115.969 114.554 -0.430 0.000 2.699 183 T HA -0.227 4.086 4.350 -0.061 0.000 0.268 183 T C 1.878 176.264 174.700 -0.524 0.000 1.036 183 T CA 0.782 62.533 62.100 -0.581 0.000 1.147 183 T CB -0.544 67.754 68.868 -0.949 0.000 0.862 183 T HN 0.429 nan 8.240 nan 0.000 0.446 184 F N 2.432 122.104 119.950 -0.464 0.000 2.126 184 F HA -0.142 4.364 4.527 -0.035 0.000 0.299 184 F C 2.542 178.153 175.800 -0.315 0.000 1.096 184 F CA 1.608 59.370 58.000 -0.396 0.000 1.255 184 F CB -0.469 38.284 39.000 -0.412 0.000 0.997 184 F HN 0.218 nan 8.300 nan 0.000 0.479 185 H N -0.397 118.579 119.070 -0.156 0.000 2.395 185 H HA -0.016 4.506 4.556 -0.056 0.000 0.299 185 H C 2.345 177.570 175.328 -0.172 0.000 1.070 185 H CA 1.695 57.629 56.048 -0.189 0.000 1.356 185 H CB -0.472 29.273 29.762 -0.027 0.000 1.401 185 H HN 0.357 nan 8.280 nan 0.000 0.524 186 M N 0.295 119.880 119.600 -0.026 0.000 2.229 186 M HA -0.141 4.302 4.480 -0.061 0.000 0.264 186 M C 2.133 178.441 176.300 0.013 0.000 1.063 186 M CA 0.824 56.128 55.300 0.007 0.000 1.114 186 M CB -0.362 32.267 32.600 0.049 0.000 1.387 186 M HN 0.272 nan 8.290 nan 0.000 0.420 187 N N 0.963 119.642 118.700 -0.034 0.000 2.258 187 N HA -0.168 4.535 4.740 -0.061 0.000 0.187 187 N C 1.412 176.901 175.510 -0.035 0.000 1.012 187 N CA 1.103 54.174 53.050 0.035 0.000 0.870 187 N CB 0.148 38.614 38.487 -0.035 0.000 0.977 187 N HN 0.355 nan 8.380 nan 0.000 0.434 188 I N 0.082 120.588 120.570 -0.108 0.000 2.685 188 I HA -0.033 4.100 4.170 -0.061 0.000 0.251 188 I C 1.871 177.964 176.117 -0.041 0.000 1.102 188 I CA 0.357 61.609 61.300 -0.079 0.000 1.442 188 I CB -0.072 37.861 38.000 -0.111 0.000 1.194 188 I HN -0.040 nan 8.210 nan 0.000 0.448 189 E N 0.821 121.000 120.200 -0.034 0.000 2.230 189 E HA 0.037 4.350 4.350 -0.061 0.000 0.192 189 E C 0.334 176.923 176.600 -0.018 0.000 0.987 189 E CA 0.547 56.931 56.400 -0.028 0.000 0.841 189 E CB 0.010 29.694 29.700 -0.028 0.000 0.783 189 E HN 0.378 nan 8.360 nan 0.000 0.481 190 E N 1.140 121.339 120.200 -0.002 0.000 2.283 190 E HA 0.111 4.424 4.350 -0.061 0.000 0.278 190 E C 1.350 177.952 176.600 0.003 0.000 1.027 190 E CA -0.253 56.150 56.400 0.006 0.000 0.843 190 E CB 2.195 31.913 29.700 0.029 0.000 1.062 190 E HN -0.200 nan 8.360 nan 0.000 0.401 191 V N 2.515 122.426 119.914 -0.005 0.000 2.221 191 V HA -0.163 3.920 4.120 -0.061 0.000 0.242 191 V C 1.103 177.193 176.094 -0.007 0.000 1.041 191 V CA 1.354 63.648 62.300 -0.010 0.000 0.995 191 V CB -0.192 31.622 31.823 -0.015 0.000 0.635 191 V HN 0.614 nan 8.190 nan 0.000 0.448 192 N N -0.320 118.377 118.700 -0.005 0.000 2.569 192 N HA 0.292 4.995 4.740 -0.061 0.000 0.254 192 N C 0.525 176.039 175.510 0.007 0.000 1.004 192 N CA -0.115 52.930 53.050 -0.007 0.000 0.904 192 N CB 1.555 40.035 38.487 -0.012 0.000 1.165 192 N HN 0.233 nan 8.380 nan 0.000 0.513 193 I N 4.073 124.656 120.570 0.020 0.000 2.118 193 I HA -0.181 3.952 4.170 -0.061 0.000 0.241 193 I C -0.784 175.356 176.117 0.040 0.000 1.070 193 I CA 1.236 62.571 61.300 0.058 0.000 1.327 193 I CB -0.890 37.182 38.000 0.120 0.000 1.034 193 I HN 0.447 nan 8.210 nan 0.000 0.405 194 P HA -0.186 nan 4.420 nan 0.000 0.216 194 P C 1.257 178.555 177.300 -0.003 0.000 1.153 194 P CA 1.520 64.620 63.100 -0.001 0.000 0.858 194 P CB -0.054 31.639 31.700 -0.012 0.000 0.789 195 E N -0.893 119.306 120.200 -0.002 0.000 2.150 195 E HA -0.091 4.222 4.350 -0.061 0.000 0.193 195 E C 2.026 178.628 176.600 0.003 0.000 0.985 195 E CA 1.000 57.398 56.400 -0.002 0.000 0.814 195 E CB -0.420 29.277 29.700 -0.005 0.000 0.752 195 E HN 0.218 nan 8.360 nan 0.000 0.466 196 S N 1.058 116.764 115.700 0.010 0.000 2.368 196 S HA -0.074 4.359 4.470 -0.061 0.000 0.224 196 S C 2.034 176.644 174.600 0.017 0.000 1.029 196 S CA 0.713 58.922 58.200 0.015 0.000 0.988 196 S CB -0.107 63.108 63.200 0.026 0.000 0.838 196 S HN 0.187 nan 8.310 nan 0.000 0.462 197 L N 1.048 122.280 121.223 0.016 0.000 2.093 197 L HA -0.098 4.205 4.340 -0.061 0.000 0.208 197 L C 2.367 179.232 176.870 -0.008 0.000 1.085 197 L CA 1.202 56.040 54.840 -0.004 0.000 0.755 197 L CB -0.471 41.558 42.059 -0.050 0.000 0.904 197 L HN 0.241 nan 8.230 nan 0.000 0.435 198 K N -0.141 120.255 120.400 -0.007 0.000 2.147 198 K HA -0.126 4.157 4.320 -0.061 0.000 0.205 198 K C 2.249 178.854 176.600 0.009 0.000 1.049 198 K CA 1.052 57.339 56.287 -0.000 0.000 0.936 198 K CB -0.054 32.445 32.500 -0.002 0.000 0.722 198 K HN 0.268 nan 8.250 nan 0.000 0.446 199 R N 0.083 120.588 120.500 0.008 0.000 2.115 199 R HA -0.002 4.301 4.340 -0.061 0.000 0.226 199 R C 2.293 178.603 176.300 0.016 0.000 1.100 199 R CA 0.978 57.083 56.100 0.010 0.000 0.980 199 R CB -0.142 30.161 30.300 0.004 0.000 0.875 199 R HN 0.149 nan 8.270 nan 0.000 0.445 200 A N 0.891 123.723 122.820 0.019 0.000 1.897 200 A HA 0.089 4.372 4.320 -0.061 0.000 0.215 200 A C 1.602 179.215 177.584 0.049 0.000 1.181 200 A CA 1.352 53.407 52.037 0.029 0.000 0.620 200 A CB -0.810 18.212 19.000 0.036 0.000 0.821 200 A HN 0.445 nan 8.150 nan 0.000 0.443 201 G N -0.371 108.458 108.800 0.049 0.000 2.685 201 G HA2 -0.430 3.493 3.960 -0.061 0.000 0.329 201 G HA3 -0.430 3.493 3.960 -0.061 0.000 0.329 201 G C 0.739 175.709 174.900 0.117 0.000 1.271 201 G CA 0.870 46.010 45.100 0.067 0.000 1.003 201 G HN 0.524 nan 8.290 nan 0.000 0.549 202 E N 0.761 121.033 120.200 0.119 0.000 2.338 202 E HA -0.037 4.276 4.350 -0.061 0.000 0.197 202 E C 2.259 179.025 176.600 0.277 0.000 1.007 202 E CA 0.869 57.369 56.400 0.168 0.000 0.849 202 E CB -0.047 29.729 29.700 0.127 0.000 0.774 202 E HN 0.324 nan 8.360 nan 0.000 0.506 203 K N 0.501 121.011 120.400 0.184 0.000 2.504 203 K HA -0.033 4.250 4.320 -0.061 0.000 0.195 203 K C 0.557 177.206 176.600 0.082 0.000 1.036 203 K CA 0.132 56.468 56.287 0.081 0.000 0.984 203 K CB -0.181 32.308 32.500 -0.018 0.000 0.788 203 K HN 0.093 nan 8.250 nan 0.000 0.488 204 L N 1.788 123.153 121.223 0.237 0.000 2.454 204 L HA 0.032 4.335 4.340 -0.061 0.000 0.284 204 L C 0.423 177.630 176.870 0.563 0.000 1.139 204 L CA 0.201 55.217 54.840 0.294 0.000 0.911 204 L CB -0.070 42.121 42.059 0.221 0.000 1.262 204 L HN -0.014 nan 8.230 nan 0.000 0.453 205 Y N 3.218 123.668 120.300 0.250 0.000 2.397 205 Y HA 0.170 4.682 4.550 -0.064 0.000 0.292 205 Y C 1.128 177.265 175.900 0.395 0.000 1.115 205 Y CA 0.078 58.328 58.100 0.252 0.000 1.208 205 Y CB -0.263 38.301 38.460 0.173 0.000 1.046 205 Y HN 0.623 nan 8.280 nan 0.000 0.552 206 H N -2.263 117.078 119.070 0.452 0.000 2.985 206 H HA 0.358 4.877 4.556 -0.062 0.000 0.360 206 H C -1.970 173.620 175.328 0.437 0.000 1.221 206 H CA -0.855 55.445 56.048 0.420 0.000 1.121 206 H CB 2.205 32.116 29.762 0.249 0.000 1.854 206 H HN -0.128 nan 8.280 nan 0.000 0.551 207 F N 1.790 121.595 119.950 -0.241 0.000 2.581 207 F HA 0.345 4.839 4.527 -0.055 0.000 0.311 207 F C -1.191 174.547 175.800 -0.102 0.000 1.113 207 F CA -0.299 57.596 58.000 -0.175 0.000 0.935 207 F CB 1.534 40.419 39.000 -0.192 0.000 1.232 207 F HN 0.525 nan 8.300 nan 0.000 0.445 208 H N 3.953 122.691 119.070 -0.554 0.000 2.495 208 H HA 0.747 5.284 4.556 -0.032 0.000 0.348 208 H C -1.250 173.802 175.328 -0.461 0.000 1.113 208 H CA -1.163 54.671 56.048 -0.357 0.000 1.195 208 H CB 2.350 32.000 29.762 -0.187 0.000 1.521 208 H HN 0.356 nan 8.280 nan 0.000 0.509 209 V N 2.116 121.978 119.914 -0.088 0.000 2.656 209 V HA 0.765 4.848 4.120 -0.061 0.000 0.307 209 V C -0.603 175.501 176.094 0.016 0.000 1.051 209 V CA -0.476 61.821 62.300 -0.005 0.000 0.893 209 V CB 1.535 33.459 31.823 0.167 0.000 0.999 209 V HN 0.960 nan 8.190 nan 0.000 0.426 210 A N 2.771 125.643 122.820 0.088 0.000 2.597 210 A HA 0.609 4.892 4.320 -0.061 0.000 0.292 210 A C -1.177 176.547 177.584 0.234 0.000 1.057 210 A CA -0.585 51.512 52.037 0.100 0.000 0.674 210 A CB 1.515 20.497 19.000 -0.030 0.000 1.278 210 A HN 0.669 nan 8.150 nan 0.000 0.416 211 D N 0.267 120.838 120.400 0.285 0.000 2.414 211 D HA 0.301 4.904 4.640 -0.061 0.000 0.251 211 D C 1.846 178.206 176.300 0.102 0.000 1.252 211 D CA 0.769 54.934 54.000 0.274 0.000 0.999 211 D CB 1.328 42.302 40.800 0.290 0.000 1.093 211 D HN 0.593 nan 8.370 nan 0.000 0.515 212 S N 0.093 115.771 115.700 -0.038 0.000 2.402 212 S HA -0.242 4.191 4.470 -0.061 0.000 0.233 212 S C 1.171 175.792 174.600 0.035 0.000 1.030 212 S CA 1.548 59.673 58.200 -0.125 0.000 1.003 212 S CB -0.688 62.147 63.200 -0.609 0.000 0.813 212 S HN 0.662 nan 8.310 nan 0.000 0.477 213 N N 0.520 119.188 118.700 -0.052 0.000 2.270 213 N HA 0.197 4.901 4.740 -0.061 0.000 0.198 213 N C 0.784 176.338 175.510 0.075 0.000 1.117 213 N CA -0.089 52.919 53.050 -0.071 0.000 0.845 213 N CB -0.036 38.122 38.487 -0.549 0.000 0.980 213 N HN 0.291 nan 8.380 nan 0.000 0.486 214 R N -1.020 119.544 120.500 0.107 0.000 3.963 214 R HA -0.123 4.180 4.340 -0.061 0.000 0.394 214 R C -0.976 175.412 176.300 0.147 0.000 1.131 214 R CA 0.482 56.505 56.100 -0.129 0.000 1.059 214 R CB -1.332 28.546 30.300 -0.704 0.000 1.614 214 R HN 0.318 nan 8.270 nan 0.000 0.546 215 W N 0.119 121.384 121.300 -0.058 0.000 1.916 215 W HA 0.580 5.210 4.660 -0.051 0.000 0.403 215 W C 0.973 177.486 176.519 -0.009 0.000 1.711 215 W CA -0.018 57.306 57.345 -0.035 0.000 1.879 215 W CB -0.226 29.233 29.460 -0.000 0.000 1.359 215 W HN 0.200 nan 8.180 nan 0.000 0.718 216 A N 2.249 125.210 122.820 0.235 0.000 2.540 216 A HA 0.278 4.561 4.320 -0.061 0.000 0.239 216 A C -2.195 175.478 177.584 0.149 0.000 1.061 216 A CA -0.878 51.238 52.037 0.131 0.000 0.758 216 A CB -1.040 18.013 19.000 0.089 0.000 0.991 216 A HN 0.261 nan 8.150 nan 0.000 0.502 217 P HA 0.196 nan 4.420 nan 0.000 0.262 217 P C 1.049 178.349 177.300 -0.001 0.000 1.182 217 P CA 2.133 65.178 63.100 -0.090 0.000 0.761 217 P CB 0.552 31.907 31.700 -0.576 0.000 0.795 218 G N 1.801 110.713 108.800 0.187 0.000 2.195 218 G HA2 -0.247 3.676 3.960 -0.061 0.000 0.224 218 G HA3 -0.247 3.676 3.960 -0.061 0.000 0.224 218 G C 0.660 175.663 174.900 0.172 0.000 0.990 218 G CA 0.035 45.231 45.100 0.161 0.000 0.639 218 G HN 0.565 nan 8.290 nan 0.000 0.514 219 C N 1.331 120.754 119.300 0.205 0.000 3.000 219 C HA 0.703 5.127 4.460 -0.061 0.000 0.286 219 C C 1.749 176.784 174.990 0.074 0.000 1.343 219 C CA 0.304 59.441 59.018 0.197 0.000 1.742 219 C CB -0.649 27.306 27.740 0.360 0.000 2.200 219 C HN 0.935 nan 8.230 nan 0.000 0.621 220 G N 0.369 109.217 108.800 0.080 0.000 3.259 220 G HA2 0.458 4.381 3.960 -0.061 0.000 0.178 220 G HA3 0.458 4.381 3.960 -0.061 0.000 0.178 220 G C -0.143 174.782 174.900 0.042 0.000 1.129 220 G CA -0.050 45.016 45.100 -0.057 0.000 0.816 220 G HN 0.503 nan 8.290 nan 0.000 0.634 221 H N -1.982 117.129 119.070 0.069 0.000 2.885 221 H HA 0.457 4.981 4.556 -0.053 0.000 0.254 221 H C -0.328 175.012 175.328 0.020 0.000 1.185 221 H CA -0.998 55.074 56.048 0.039 0.000 1.029 221 H CB -0.426 29.332 29.762 -0.006 0.000 1.743 221 H HN 0.234 nan 8.280 nan 0.000 0.632 222 F N 2.398 122.240 119.950 -0.179 0.000 2.471 222 F HA 0.199 4.695 4.527 -0.051 0.000 0.353 222 F C 0.436 176.047 175.800 -0.316 0.000 1.113 222 F CA -0.625 57.188 58.000 -0.312 0.000 1.262 222 F CB 0.794 39.425 39.000 -0.614 0.000 1.146 222 F HN 0.220 nan 8.300 nan 0.000 0.578 223 D N 5.666 125.416 120.400 -1.083 0.000 2.470 223 D HA 0.039 4.642 4.640 -0.061 0.000 0.226 223 D C 0.580 176.540 176.300 -0.566 0.000 1.196 223 D CA 0.151 53.773 54.000 -0.630 0.000 0.979 223 D CB -0.460 40.056 40.800 -0.474 0.000 1.059 223 D HN 0.411 nan 8.370 nan 0.000 0.515 224 F N 1.781 121.786 119.950 0.093 0.000 2.325 224 F HA 0.061 4.554 4.527 -0.056 0.000 0.299 224 F C 2.336 178.327 175.800 0.319 0.000 1.090 224 F CA 0.451 58.679 58.000 0.380 0.000 1.392 224 F CB -0.066 39.171 39.000 0.394 0.000 1.053 224 F HN 0.255 nan 8.300 nan 0.000 0.521 225 R N -0.226 120.444 120.500 0.284 0.000 2.080 225 R HA -0.151 4.152 4.340 -0.061 0.000 0.236 225 R C 2.365 178.770 176.300 0.175 0.000 1.137 225 R CA 1.817 58.033 56.100 0.193 0.000 0.943 225 R CB -0.931 29.424 30.300 0.091 0.000 0.846 225 R HN 0.139 nan 8.270 nan 0.000 0.431 226 S N 0.341 116.088 115.700 0.078 0.000 2.383 226 S HA -0.108 4.325 4.470 -0.061 0.000 0.229 226 S C 2.097 176.739 174.600 0.070 0.000 1.030 226 S CA 1.142 59.364 58.200 0.037 0.000 1.002 226 S CB -0.152 63.023 63.200 -0.042 0.000 0.829 226 S HN 0.089 nan 8.310 nan 0.000 0.467 227 V N 0.813 120.807 119.914 0.134 0.000 2.261 227 V HA -0.159 3.924 4.120 -0.061 0.000 0.246 227 V C 1.848 177.946 176.094 0.007 0.000 1.047 227 V CA 1.768 64.143 62.300 0.124 0.000 1.015 227 V CB -0.711 31.320 31.823 0.345 0.000 0.642 227 V HN 0.461 nan 8.190 nan 0.000 0.446 228 F N 0.414 120.417 119.950 0.088 0.000 2.293 228 F HA -0.111 4.374 4.527 -0.071 0.000 0.300 228 F C 2.378 178.183 175.800 0.009 0.000 1.086 228 F CA 1.226 59.248 58.000 0.037 0.000 1.375 228 F CB -0.380 38.667 39.000 0.077 0.000 1.045 228 F HN 0.206 nan 8.300 nan 0.000 0.516 229 N N -0.342 118.455 118.700 0.161 0.000 2.142 229 N HA -0.113 4.590 4.740 -0.061 0.000 0.186 229 N C 1.871 177.398 175.510 0.029 0.000 1.023 229 N CA 1.785 54.887 53.050 0.086 0.000 0.852 229 N CB -0.706 37.820 38.487 0.065 0.000 0.998 229 N HN 0.180 nan 8.380 nan 0.000 0.424 230 T N 2.102 116.653 114.554 -0.005 0.000 2.777 230 T HA 0.021 4.334 4.350 -0.061 0.000 0.266 230 T C 2.171 176.823 174.700 -0.080 0.000 1.040 230 T CA 0.559 62.635 62.100 -0.041 0.000 1.141 230 T CB -0.206 68.629 68.868 -0.054 0.000 0.868 230 T HN 0.127 nan 8.240 nan 0.000 0.444 231 L N 0.542 121.666 121.223 -0.165 0.000 2.079 231 L HA -0.129 4.174 4.340 -0.061 0.000 0.210 231 L C 2.723 179.571 176.870 -0.036 0.000 1.081 231 L CA 1.376 56.087 54.840 -0.216 0.000 0.752 231 L CB -0.470 41.297 42.059 -0.487 0.000 0.896 231 L HN 0.220 nan 8.230 nan 0.000 0.433 232 K N 0.055 120.456 120.400 0.001 0.000 2.057 232 K HA -0.184 4.099 4.320 -0.061 0.000 0.206 232 K C 1.965 178.582 176.600 0.028 0.000 1.050 232 K CA 1.395 57.706 56.287 0.040 0.000 0.935 232 K CB -0.156 32.378 32.500 0.058 0.000 0.715 232 K HN 0.385 nan 8.250 nan 0.000 0.439 233 E N 0.935 121.144 120.200 0.015 0.000 2.118 233 E HA -0.181 4.132 4.350 -0.061 0.000 0.195 233 E C 1.900 178.508 176.600 0.014 0.000 0.992 233 E CA 1.318 57.725 56.400 0.012 0.000 0.804 233 E CB -0.212 29.491 29.700 0.006 0.000 0.741 233 E HN 0.474 nan 8.360 nan 0.000 0.458 234 I N -3.319 117.260 120.570 0.015 0.000 3.684 234 I HA 0.299 4.432 4.170 -0.061 0.000 0.304 234 I C 1.016 177.160 176.117 0.044 0.000 1.278 234 I CA 0.428 61.745 61.300 0.028 0.000 1.272 234 I CB 0.011 38.027 38.000 0.028 0.000 1.029 234 I HN 0.072 nan 8.210 nan 0.000 0.458 235 G N 1.630 110.455 108.800 0.043 0.000 2.225 235 G HA2 -0.359 3.564 3.960 -0.061 0.000 0.264 235 G HA3 -0.359 3.564 3.960 -0.061 0.000 0.264 235 G C -0.072 174.854 174.900 0.043 0.000 1.060 235 G CA 0.150 45.270 45.100 0.034 0.000 0.833 235 G HN 0.640 nan 8.290 nan 0.000 0.498 236 Y N 1.667 121.931 120.300 -0.061 0.000 2.605 236 Y HA 0.343 4.855 4.550 -0.063 0.000 0.336 236 Y C 1.137 176.997 175.900 -0.066 0.000 1.111 236 Y CA 0.118 58.172 58.100 -0.077 0.000 1.422 236 Y CB 0.583 38.955 38.460 -0.147 0.000 1.193 236 Y HN 0.343 nan 8.280 nan 0.000 0.526 237 N N 4.675 123.098 118.700 -0.462 0.000 2.351 237 N HA 0.178 4.882 4.740 -0.061 0.000 0.254 237 N C -0.387 174.822 175.510 -0.501 0.000 1.241 237 N CA -0.295 52.546 53.050 -0.349 0.000 0.883 237 N CB 0.222 38.586 38.487 -0.205 0.000 1.202 237 N HN 0.559 nan 8.380 nan 0.000 0.512 238 R N -0.657 119.293 120.500 -0.915 0.000 2.936 238 R HA 0.445 4.748 4.340 -0.061 0.000 0.218 238 R C -0.673 175.437 176.300 -0.317 0.000 1.528 238 R CA -0.516 55.200 56.100 -0.640 0.000 1.005 238 R CB 0.254 30.204 30.300 -0.583 0.000 2.099 238 R HN -0.004 nan 8.270 nan 0.000 0.527 239 Y N -0.234 120.177 120.300 0.186 0.000 2.310 239 Y HA 0.328 4.841 4.550 -0.062 0.000 0.326 239 Y C -0.228 175.918 175.900 0.410 0.000 1.151 239 Y CA -0.530 57.775 58.100 0.340 0.000 1.195 239 Y CB 1.499 40.199 38.460 0.400 0.000 1.210 239 Y HN 0.015 nan 8.280 nan 0.000 0.483 240 V N 2.948 123.188 119.914 0.543 0.000 2.304 240 V HA 0.260 4.343 4.120 -0.061 0.000 0.278 240 V C -0.311 176.007 176.094 0.374 0.000 1.018 240 V CA -0.583 61.990 62.300 0.456 0.000 0.814 240 V CB 1.194 33.293 31.823 0.461 0.000 1.021 240 V HN 0.767 nan 8.190 nan 0.000 0.440 241 S N 4.036 119.877 115.700 0.236 0.000 2.442 241 S HA 0.533 4.966 4.470 -0.061 0.000 0.297 241 S C -0.225 174.381 174.600 0.010 0.000 1.131 241 S CA -0.463 57.822 58.200 0.142 0.000 1.092 241 S CB 1.368 64.666 63.200 0.163 0.000 0.998 241 S HN 0.457 nan 8.310 nan 0.000 0.478 242 V N 5.801 125.702 119.914 -0.020 0.000 2.415 242 V HA 0.280 4.363 4.120 -0.061 0.000 0.267 242 V C 0.457 176.434 176.094 -0.195 0.000 1.042 242 V CA 0.069 62.334 62.300 -0.059 0.000 1.000 242 V CB 0.746 32.574 31.823 0.008 0.000 1.015 242 V HN 0.757 nan 8.190 nan 0.000 0.478 243 E N 5.231 125.288 120.200 -0.238 0.000 2.593 243 E HA 0.386 4.699 4.350 -0.061 0.000 0.232 243 E C -0.910 175.579 176.600 -0.185 0.000 1.026 243 E CA -0.214 56.007 56.400 -0.298 0.000 0.772 243 E CB 1.431 30.784 29.700 -0.579 0.000 1.310 243 E HN 0.890 nan 8.360 nan 0.000 0.413 244 C N 1.480 120.694 119.300 -0.144 0.000 3.236 244 C HA 0.637 5.060 4.460 -0.061 0.000 0.312 244 C C 0.152 175.069 174.990 -0.122 0.000 1.374 244 C CA -1.176 57.770 59.018 -0.120 0.000 1.455 244 C CB 0.312 28.021 27.740 -0.051 0.000 1.834 244 C HN 0.558 nan 8.230 nan 0.000 0.460 245 L N 2.273 123.420 121.223 -0.126 0.000 2.473 245 L HA 0.309 4.612 4.340 -0.061 0.000 0.268 245 L C -1.272 175.494 176.870 -0.175 0.000 1.215 245 L CA -1.002 53.749 54.840 -0.149 0.000 0.823 245 L CB 0.612 42.576 42.059 -0.159 0.000 1.099 245 L HN 0.606 nan 8.230 nan 0.000 0.483 246 P HA 0.110 nan 4.420 nan 0.000 0.249 246 P C -0.862 176.280 177.300 -0.263 0.000 1.686 246 P CA 0.122 63.116 63.100 -0.177 0.000 0.873 246 P CB 0.037 31.652 31.700 -0.141 0.000 1.828 247 L N 2.326 123.327 121.223 -0.370 0.000 2.401 247 L HA 0.608 4.911 4.340 -0.061 0.000 0.266 247 L C -2.329 174.282 176.870 -0.432 0.000 0.991 247 L CA -2.284 52.179 54.840 -0.628 0.000 0.818 247 L CB 2.697 43.955 42.059 -1.335 0.000 1.321 247 L HN -0.085 nan 8.230 nan 0.000 0.413 248 P HA 0.297 nan 4.420 nan 0.000 0.280 248 P C 0.346 177.523 177.300 -0.205 0.000 1.272 248 P CA -0.146 62.728 63.100 -0.377 0.000 0.819 248 P CB 1.363 32.965 31.700 -0.165 0.000 1.122 249 G N -0.874 107.817 108.800 -0.181 0.000 2.180 249 G HA2 0.011 3.934 3.960 -0.061 0.000 0.263 249 G HA3 0.011 3.934 3.960 -0.061 0.000 0.263 249 G C 0.558 175.395 174.900 -0.106 0.000 0.989 249 G CA 0.717 45.750 45.100 -0.112 0.000 0.692 249 G HN 1.111 nan 8.290 nan 0.000 0.526 250 G N -2.298 106.418 108.800 -0.140 0.000 2.541 250 G HA2 0.155 4.078 3.960 -0.061 0.000 0.686 250 G HA3 0.155 4.078 3.960 -0.061 0.000 0.686 250 G C 0.619 175.457 174.900 -0.102 0.000 1.286 250 G CA 0.525 45.556 45.100 -0.114 0.000 0.894 250 G HN 1.250 nan 8.290 nan 0.000 0.575 251 M N 0.045 119.592 119.600 -0.089 0.000 2.082 251 M HA -0.089 4.354 4.480 -0.061 0.000 0.258 251 M C 2.286 178.553 176.300 -0.055 0.000 1.069 251 M CA 2.832 58.085 55.300 -0.078 0.000 1.102 251 M CB -0.390 32.165 32.600 -0.075 0.000 1.336 251 M HN 0.752 nan 8.290 nan 0.000 0.404 252 E N -0.107 120.066 120.200 -0.046 0.000 2.028 252 E HA -0.268 4.045 4.350 -0.061 0.000 0.191 252 E C 1.891 178.484 176.600 -0.012 0.000 0.988 252 E CA 1.724 58.108 56.400 -0.027 0.000 0.799 252 E CB -0.351 29.331 29.700 -0.030 0.000 0.755 252 E HN 0.668 nan 8.360 nan 0.000 0.447 253 E N 0.984 121.170 120.200 -0.024 0.000 2.085 253 E HA -0.205 4.109 4.350 -0.061 0.000 0.194 253 E C 2.024 178.624 176.600 0.001 0.000 0.994 253 E CA 1.122 57.514 56.400 -0.013 0.000 0.801 253 E CB -0.061 29.622 29.700 -0.028 0.000 0.743 253 E HN 0.209 nan 8.360 nan 0.000 0.453 254 A N 1.175 123.983 122.820 -0.020 0.000 1.877 254 A HA -0.122 4.161 4.320 -0.061 0.000 0.216 254 A C 2.451 180.065 177.584 0.052 0.000 1.186 254 A CA 1.927 53.960 52.037 -0.007 0.000 0.620 254 A CB -0.968 17.999 19.000 -0.055 0.000 0.822 254 A HN 0.443 nan 8.150 nan 0.000 0.443 255 A N -0.067 122.792 122.820 0.065 0.000 1.908 255 A HA -0.203 4.080 4.320 -0.061 0.000 0.218 255 A C 1.924 179.649 177.584 0.236 0.000 1.181 255 A CA 1.738 53.881 52.037 0.177 0.000 0.627 255 A CB -0.590 18.500 19.000 0.149 0.000 0.818 255 A HN 0.664 nan 8.150 nan 0.000 0.445 256 E N -0.316 119.957 120.200 0.121 0.000 2.077 256 E HA -0.143 4.170 4.350 -0.061 0.000 0.193 256 E C 1.937 178.606 176.600 0.115 0.000 0.989 256 E CA 1.239 57.694 56.400 0.091 0.000 0.800 256 E CB -0.327 29.395 29.700 0.036 0.000 0.746 256 E HN 0.699 nan 8.360 nan 0.000 0.452 257 I N 1.397 122.018 120.570 0.085 0.000 2.179 257 I HA -0.277 3.856 4.170 -0.061 0.000 0.242 257 I C 2.638 178.792 176.117 0.062 0.000 1.088 257 I CA 1.004 62.344 61.300 0.066 0.000 1.357 257 I CB -0.384 37.651 38.000 0.059 0.000 1.051 257 I HN 0.080 nan 8.210 nan 0.000 0.409 258 A N 0.716 123.591 122.820 0.092 0.000 1.883 258 A HA -0.285 3.999 4.320 -0.061 0.000 0.217 258 A C 2.264 179.887 177.584 0.065 0.000 1.186 258 A CA 1.696 53.775 52.037 0.071 0.000 0.624 258 A CB -1.101 17.982 19.000 0.138 0.000 0.822 258 A HN 0.453 nan 8.150 nan 0.000 0.444 259 F N 0.581 120.519 119.950 -0.020 0.000 2.126 259 F HA -0.167 4.311 4.527 -0.082 0.000 0.299 259 F C 2.226 177.931 175.800 -0.158 0.000 1.096 259 F CA 2.297 60.181 58.000 -0.193 0.000 1.255 259 F CB -0.161 38.574 39.000 -0.442 0.000 0.997 259 F HN 0.223 nan 8.300 nan 0.000 0.479 260 K N -0.420 119.980 120.400 -0.001 0.000 2.026 260 K HA -0.207 4.076 4.320 -0.061 0.000 0.208 260 K C 2.228 178.725 176.600 -0.172 0.000 1.048 260 K CA 2.047 58.289 56.287 -0.074 0.000 0.929 260 K CB -0.491 32.018 32.500 0.016 0.000 0.713 260 K HN 0.472 nan 8.250 nan 0.000 0.439 261 T N -0.693 113.768 114.554 -0.155 0.000 2.857 261 T HA -0.069 4.244 4.350 -0.061 0.000 0.266 261 T C 1.998 176.507 174.700 -0.318 0.000 1.048 261 T CA 0.985 62.970 62.100 -0.192 0.000 1.139 261 T CB -0.292 68.480 68.868 -0.160 0.000 0.874 261 T HN 0.187 nan 8.240 nan 0.000 0.455 262 L N 0.569 121.569 121.223 -0.373 0.000 2.093 262 L HA 0.069 4.372 4.340 -0.061 0.000 0.208 262 L C 3.049 179.622 176.870 -0.496 0.000 1.085 262 L CA 1.514 56.066 54.840 -0.480 0.000 0.755 262 L CB -0.534 41.359 42.059 -0.276 0.000 0.904 262 L HN 0.287 nan 8.230 nan 0.000 0.435 263 K N 0.414 120.490 120.400 -0.541 0.000 2.057 263 K HA -0.213 4.071 4.320 -0.061 0.000 0.207 263 K C 2.012 178.416 176.600 -0.326 0.000 1.049 263 K CA 1.340 57.315 56.287 -0.521 0.000 0.931 263 K CB 0.004 32.047 32.500 -0.762 0.000 0.714 263 K HN 0.240 nan 8.250 nan 0.000 0.440 264 E N 0.368 120.396 120.200 -0.286 0.000 2.209 264 E HA -0.177 4.136 4.350 -0.061 0.000 0.196 264 E C 1.838 178.322 176.600 -0.194 0.000 0.993 264 E CA 1.026 57.310 56.400 -0.193 0.000 0.819 264 E CB 0.062 29.671 29.700 -0.152 0.000 0.745 264 E HN 0.391 nan 8.360 nan 0.000 0.477 265 L N 0.664 121.707 121.223 -0.300 0.000 2.416 265 L HA 0.155 4.458 4.340 -0.061 0.000 0.216 265 L C 1.623 178.353 176.870 -0.233 0.000 1.098 265 L CA -0.146 54.504 54.840 -0.317 0.000 0.840 265 L CB -0.096 41.614 42.059 -0.582 0.000 0.981 265 L HN 0.097 nan 8.230 nan 0.000 0.462 266 I N 0.000 120.440 120.570 -0.216 0.000 2.984 266 I HA 0.000 4.133 4.170 -0.061 0.000 0.288 266 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 266 I CB 0.000 38.005 38.000 0.009 0.000 1.214 266 I HN 0.000 nan 8.210 nan 0.000 0.494