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 1v9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IANGERQSPV DIDTKAVVQD PALKPLALVY DATA SEQUENCE GEATSRRMVN NGHSFNVEYD DSQDKAVLKD GPLTGTYRLV QFHFHWGSSD DATA SEQUENCE DQGSEHTVDR KKYAAELHLV HWNTKYGDFG TAAQQPDGLA VVGVFLKVGD DATA SEQUENCE ANPALQKVLD ALDSIKTKGK STDFPNFDPG SLLPNVLDYW TYPGSLTTPP DATA SEQUENCE LLESVTWIVL KEPISVSSQQ MLKFRTLNFN AEGEPELLML ANWRPAQPLK DATA SEQUENCE NRQVRGFPK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.712 174.600 0.187 0.000 1.055 1 S CA 0.000 58.270 58.200 0.116 0.000 1.107 1 S CB 0.000 63.251 63.200 0.084 0.000 0.593 2 H N -0.267 118.819 119.070 0.027 0.000 6.318 2 H HA 0.080 4.636 4.556 0.000 0.000 0.889 2 H C 0.358 175.559 175.328 -0.212 0.000 1.969 2 H CA 0.640 56.621 56.048 -0.113 0.000 1.391 2 H CB -0.911 28.735 29.762 -0.193 0.000 4.710 2 H HN 0.346 nan 8.280 nan 0.000 0.695 3 H N 1.195 120.319 119.070 0.090 0.000 2.353 3 H HA -0.123 4.433 4.556 0.000 0.000 0.298 3 H C 0.991 176.360 175.328 0.068 0.000 1.103 3 H CA 2.212 58.299 56.048 0.065 0.000 1.293 3 H CB 0.069 29.897 29.762 0.110 0.000 1.372 3 H HN 0.516 nan 8.280 nan 0.000 0.501 4 W N 0.699 122.034 121.300 0.059 0.000 2.148 4 W HA 0.449 5.109 4.660 0.000 0.000 0.347 4 W C 0.081 176.559 176.519 -0.069 0.000 1.288 4 W CA 0.075 57.384 57.345 -0.060 0.000 1.252 4 W CB 0.077 29.374 29.460 -0.272 0.000 1.156 4 W HN 0.327 nan 8.180 nan 0.000 0.580 5 G N 1.316 110.169 108.800 0.090 0.000 2.726 5 G HA2 0.408 4.368 3.960 0.000 0.000 0.198 5 G HA3 0.408 4.368 3.960 0.000 0.000 0.198 5 G C -1.766 173.042 174.900 -0.153 0.000 1.195 5 G CA -0.689 44.262 45.100 -0.249 0.000 0.951 5 G HN 0.463 nan 8.290 nan 0.000 0.532 6 Y N 0.684 120.917 120.300 -0.111 0.000 2.738 6 Y HA 0.467 5.017 4.550 0.000 0.000 0.249 6 Y C 1.361 177.178 175.900 -0.139 0.000 1.157 6 Y CA -0.259 57.803 58.100 -0.063 0.000 1.189 6 Y CB 1.089 39.525 38.460 -0.041 0.000 1.262 6 Y HN 0.661 nan 8.280 nan 0.000 0.554 7 G N 0.704 109.472 108.800 -0.053 0.000 2.547 7 G HA2 0.198 4.158 3.960 0.000 0.000 0.291 7 G HA3 0.198 4.158 3.960 0.000 0.000 0.291 7 G C 0.848 175.739 174.900 -0.014 0.000 1.211 7 G CA -0.522 44.543 45.100 -0.059 0.000 0.950 7 G HN 0.358 nan 8.290 nan 0.000 0.504 8 K N -1.490 118.887 120.400 -0.038 0.000 2.147 8 K HA -0.107 4.213 4.320 0.000 0.000 0.205 8 K C 1.516 178.284 176.600 0.280 0.000 1.049 8 K CA 1.657 57.978 56.287 0.057 0.000 0.936 8 K CB -0.219 32.283 32.500 0.003 0.000 0.722 8 K HN 0.698 nan 8.250 nan 0.000 0.446 9 H N 0.387 119.493 119.070 0.060 0.000 2.544 9 H HA 0.068 4.625 4.556 0.000 0.000 0.269 9 H C 0.625 175.935 175.328 -0.031 0.000 0.970 9 H CA 0.560 56.591 56.048 -0.028 0.000 1.219 9 H CB 0.240 29.970 29.762 -0.054 0.000 1.421 9 H HN 0.499 nan 8.280 nan 0.000 0.555 10 N N -0.137 118.672 118.700 0.183 0.000 2.167 10 N HA 0.061 4.801 4.740 0.000 0.000 0.234 10 N C 0.548 176.219 175.510 0.268 0.000 1.312 10 N CA 0.064 53.209 53.050 0.158 0.000 0.861 10 N CB -0.122 38.298 38.487 -0.113 0.000 1.217 10 N HN 0.080 nan 8.380 nan 0.000 0.504 11 G N 1.445 110.334 108.800 0.148 0.000 2.611 11 G HA2 0.261 4.221 3.960 0.000 0.000 0.273 11 G HA3 0.261 4.221 3.960 0.000 0.000 0.273 11 G C -1.433 173.023 174.900 -0.739 0.000 1.305 11 G CA -0.979 44.026 45.100 -0.157 0.000 1.010 11 G HN -0.062 nan 8.290 nan 0.000 0.509 12 P HA -0.149 nan 4.420 nan 0.000 0.218 12 P C 1.556 178.322 177.300 -0.889 0.000 1.152 12 P CA 1.254 63.221 63.100 -1.888 0.000 0.857 12 P CB 0.212 31.166 31.700 -1.243 0.000 0.787 13 E N -1.939 117.889 120.200 -0.620 0.000 2.409 13 E HA -0.148 4.202 4.350 0.000 0.000 0.198 13 E C 1.230 177.650 176.600 -0.301 0.000 1.024 13 E CA 1.009 57.145 56.400 -0.440 0.000 0.861 13 E CB -0.549 28.844 29.700 -0.512 0.000 0.788 13 E HN 0.557 nan 8.360 nan 0.000 0.521 14 H N -2.354 116.703 119.070 -0.022 0.000 2.874 14 H HA 0.047 4.603 4.556 0.000 0.000 0.264 14 H C 1.280 176.655 175.328 0.079 0.000 1.007 14 H CA -0.283 55.786 56.048 0.035 0.000 1.207 14 H CB -0.044 29.748 29.762 0.051 0.000 1.487 14 H HN 0.165 nan 8.280 nan 0.000 0.505 15 W N 2.212 123.570 121.300 0.096 0.000 2.331 15 W HA -0.179 4.482 4.660 0.001 0.000 0.291 15 W C 2.378 178.972 176.519 0.125 0.000 1.214 15 W CA 1.602 59.017 57.345 0.116 0.000 1.228 15 W CB -1.267 28.196 29.460 0.005 0.000 1.135 15 W HN 0.584 nan 8.180 nan 0.000 0.537 16 H N -0.547 118.716 119.070 0.322 0.000 2.489 16 H HA -0.076 4.480 4.556 0.001 0.000 0.295 16 H C 1.848 177.262 175.328 0.143 0.000 1.082 16 H CA 1.730 57.899 56.048 0.201 0.000 1.295 16 H CB -0.454 29.379 29.762 0.118 0.000 1.380 16 H HN -0.136 nan 8.280 nan 0.000 0.548 17 K N 0.680 120.836 120.400 -0.407 0.000 1.985 17 K HA -0.107 4.213 4.320 0.000 0.000 0.210 17 K C 1.325 177.840 176.600 -0.141 0.000 1.047 17 K CA 1.535 57.675 56.287 -0.245 0.000 0.932 17 K CB -0.219 32.150 32.500 -0.219 0.000 0.716 17 K HN 0.469 nan 8.250 nan 0.000 0.439 18 D N -0.889 119.412 120.400 -0.166 0.000 2.333 18 D HA 0.028 4.668 4.640 0.000 0.000 0.208 18 D C -0.197 175.551 176.300 -0.921 0.000 0.984 18 D CA 0.497 54.197 54.000 -0.500 0.000 0.873 18 D CB 0.187 40.665 40.800 -0.537 0.000 0.935 18 D HN 0.072 nan 8.370 nan 0.000 0.521 19 F N 0.610 120.549 119.950 -0.018 0.000 2.809 19 F HA 0.247 4.774 4.527 0.000 0.000 0.369 19 F C -1.674 174.147 175.800 0.036 0.000 1.225 19 F CA -1.877 56.105 58.000 -0.030 0.000 1.201 19 F CB 1.797 40.730 39.000 -0.111 0.000 1.527 19 F HN -0.242 nan 8.300 nan 0.000 0.565 20 P HA -0.245 nan 4.420 nan 0.000 0.218 20 P C 1.881 179.263 177.300 0.136 0.000 1.146 20 P CA 1.261 64.440 63.100 0.132 0.000 0.820 20 P CB 0.659 32.401 31.700 0.070 0.000 0.778 21 I N 0.440 121.089 120.570 0.130 0.000 2.657 21 I HA -0.154 4.016 4.170 0.000 0.000 0.261 21 I C 2.222 178.408 176.117 0.116 0.000 1.212 21 I CA 0.523 61.885 61.300 0.103 0.000 1.453 21 I CB -1.107 36.943 38.000 0.084 0.000 1.092 21 I HN -0.125 nan 8.210 nan 0.000 0.452 22 A N -0.004 122.916 122.820 0.167 0.000 2.032 22 A HA -0.247 4.074 4.320 0.000 0.000 0.221 22 A C 1.889 179.545 177.584 0.120 0.000 1.165 22 A CA 2.157 54.301 52.037 0.179 0.000 0.645 22 A CB -1.045 18.127 19.000 0.286 0.000 0.807 22 A HN 0.684 nan 8.150 nan 0.000 0.453 23 N N -0.544 118.216 118.700 0.099 0.000 2.279 23 N HA 0.281 5.022 4.740 0.000 0.000 0.226 23 N C 0.790 176.326 175.510 0.044 0.000 1.126 23 N CA -0.089 52.989 53.050 0.047 0.000 0.846 23 N CB 0.448 38.946 38.487 0.018 0.000 1.050 23 N HN 0.454 nan 8.380 nan 0.000 0.502 24 G N 0.474 109.309 108.800 0.059 0.000 2.631 24 G HA2 -0.039 3.921 3.960 0.000 0.000 0.271 24 G HA3 -0.039 3.921 3.960 0.000 0.000 0.271 24 G C 0.798 175.729 174.900 0.051 0.000 1.302 24 G CA -0.187 44.946 45.100 0.055 0.000 1.002 24 G HN 0.157 nan 8.290 nan 0.000 0.519 25 E N -0.433 119.799 120.200 0.053 0.000 2.442 25 E HA 0.019 4.369 4.350 0.000 0.000 0.195 25 E C 1.022 177.669 176.600 0.078 0.000 1.030 25 E CA 0.393 56.825 56.400 0.054 0.000 0.869 25 E CB 0.442 30.171 29.700 0.048 0.000 0.857 25 E HN 0.416 nan 8.360 nan 0.000 0.505 26 R N 1.203 121.761 120.500 0.097 0.000 2.795 26 R HA 0.213 4.553 4.340 0.000 0.000 0.320 26 R C -0.182 176.222 176.300 0.173 0.000 1.223 26 R CA -0.236 55.951 56.100 0.146 0.000 1.305 26 R CB 0.831 31.218 30.300 0.144 0.000 1.318 26 R HN -0.070 nan 8.270 nan 0.000 0.636 27 Q N 0.771 120.656 119.800 0.141 0.000 2.259 27 Q HA 0.396 4.736 4.340 0.000 0.000 0.246 27 Q C -0.135 175.959 176.000 0.157 0.000 0.920 27 Q CA 0.089 55.974 55.803 0.138 0.000 0.895 27 Q CB 2.138 30.929 28.738 0.088 0.000 1.220 27 Q HN 0.134 nan 8.270 nan 0.000 0.439 28 S N 2.318 118.109 115.700 0.151 0.000 2.600 28 S HA 0.668 5.138 4.470 0.000 0.000 0.300 28 S C -2.337 172.225 174.600 -0.063 0.000 1.087 28 S CA -1.143 57.084 58.200 0.045 0.000 0.965 28 S CB 2.085 65.321 63.200 0.059 0.000 1.089 28 S HN 0.451 nan 8.310 nan 0.000 0.496 29 P HA 0.520 nan 4.420 nan 0.000 0.293 29 P C -1.003 176.122 177.300 -0.291 0.000 1.304 29 P CA -0.443 62.303 63.100 -0.590 0.000 0.767 29 P CB 0.589 31.723 31.700 -0.944 0.000 1.247 30 V N -4.436 115.310 119.914 -0.280 0.000 3.114 30 V HA 0.544 4.665 4.120 0.000 0.000 0.308 30 V C -0.900 175.104 176.094 -0.149 0.000 1.168 30 V CA -1.114 61.052 62.300 -0.224 0.000 1.015 30 V CB 1.466 33.045 31.823 -0.406 0.000 1.050 30 V HN 0.483 nan 8.190 nan 0.000 0.433 31 D N 1.212 121.526 120.400 -0.143 0.000 2.304 31 D HA 0.450 5.090 4.640 0.000 0.000 0.250 31 D C -0.394 175.794 176.300 -0.186 0.000 1.107 31 D CA -0.201 53.725 54.000 -0.123 0.000 0.885 31 D CB 1.078 41.813 40.800 -0.109 0.000 1.192 31 D HN 0.671 nan 8.370 nan 0.000 0.436 32 I N 3.333 123.768 120.570 -0.225 0.000 2.291 32 I HA 0.117 4.287 4.170 0.000 0.000 0.290 32 I C -0.068 175.845 176.117 -0.340 0.000 1.050 32 I CA -0.568 60.513 61.300 -0.366 0.000 1.245 32 I CB 1.053 38.665 38.000 -0.646 0.000 1.405 32 I HN 0.394 nan 8.210 nan 0.000 0.478 33 D N 5.618 125.871 120.400 -0.244 0.000 2.422 33 D HA 0.019 4.660 4.640 0.000 0.000 0.227 33 D C 1.516 177.722 176.300 -0.156 0.000 1.190 33 D CA -0.156 53.743 54.000 -0.167 0.000 0.905 33 D CB 1.100 41.832 40.800 -0.113 0.000 1.034 33 D HN 0.668 nan 8.370 nan 0.000 0.507 34 T N 1.675 116.137 114.554 -0.152 0.000 2.822 34 T HA -0.257 4.093 4.350 0.000 0.000 0.270 34 T C 1.733 176.441 174.700 0.013 0.000 1.064 34 T CA 1.025 63.098 62.100 -0.046 0.000 1.131 34 T CB 0.034 68.932 68.868 0.051 0.000 0.858 34 T HN 0.155 nan 8.240 nan 0.000 0.483 35 K N 1.839 122.232 120.400 -0.011 0.000 2.148 35 K HA 0.271 4.592 4.320 0.000 0.000 0.204 35 K C 2.119 178.721 176.600 0.003 0.000 1.050 35 K CA 1.081 57.369 56.287 0.001 0.000 0.942 35 K CB -0.673 31.820 32.500 -0.011 0.000 0.724 35 K HN 0.524 nan 8.250 nan 0.000 0.446 36 A N -0.254 122.559 122.820 -0.012 0.000 2.308 36 A HA 0.198 4.518 4.320 0.000 0.000 0.217 36 A C 0.021 177.614 177.584 0.015 0.000 1.216 36 A CA -0.314 51.720 52.037 -0.005 0.000 0.864 36 A CB 0.175 19.161 19.000 -0.024 0.000 0.902 36 A HN 0.001 nan 8.150 nan 0.000 0.499 37 V N 0.837 120.771 119.914 0.034 0.000 2.673 37 V HA 0.081 4.201 4.120 0.000 0.000 0.303 37 V C 0.408 176.557 176.094 0.091 0.000 1.046 37 V CA 0.257 62.612 62.300 0.092 0.000 1.126 37 V CB 1.177 33.116 31.823 0.194 0.000 0.934 37 V HN 0.166 nan 8.190 nan 0.000 0.487 38 V N 4.991 124.965 119.914 0.099 0.000 2.612 38 V HA 0.316 4.436 4.120 0.000 0.000 0.301 38 V C 0.122 176.260 176.094 0.074 0.000 1.046 38 V CA -0.444 61.902 62.300 0.076 0.000 0.946 38 V CB 1.711 33.578 31.823 0.073 0.000 1.003 38 V HN 0.940 nan 8.190 nan 0.000 0.459 39 Q N 2.875 122.703 119.800 0.046 0.000 2.314 39 Q HA 0.281 4.622 4.340 0.000 0.000 0.259 39 Q C -1.310 174.713 176.000 0.038 0.000 0.951 39 Q CA -0.488 55.331 55.803 0.026 0.000 0.909 39 Q CB 1.149 29.884 28.738 -0.004 0.000 1.236 39 Q HN 0.735 nan 8.270 nan 0.000 0.444 40 D N 5.954 126.388 120.400 0.056 0.000 2.440 40 D HA 0.223 4.863 4.640 0.000 0.000 0.239 40 D C -1.731 174.615 176.300 0.077 0.000 1.084 40 D CA -2.066 51.975 54.000 0.069 0.000 0.843 40 D CB 1.755 42.609 40.800 0.090 0.000 1.097 40 D HN 0.390 nan 8.370 nan 0.000 0.531 41 P HA -0.107 nan 4.420 nan 0.000 0.223 41 P C 0.954 178.304 177.300 0.083 0.000 1.144 41 P CA 0.484 63.620 63.100 0.060 0.000 0.783 41 P CB 0.336 32.058 31.700 0.036 0.000 0.771 42 A N -0.210 122.656 122.820 0.077 0.000 2.066 42 A HA 0.013 4.333 4.320 0.000 0.000 0.218 42 A C 1.454 179.088 177.584 0.083 0.000 1.157 42 A CA 0.227 52.305 52.037 0.069 0.000 0.670 42 A CB -0.987 18.045 19.000 0.054 0.000 0.804 42 A HN 0.162 nan 8.150 nan 0.000 0.453 43 L N 0.749 122.050 121.223 0.130 0.000 2.490 43 L HA 0.098 4.439 4.340 0.000 0.000 0.274 43 L C 0.231 177.156 176.870 0.092 0.000 1.201 43 L CA 0.289 55.216 54.840 0.145 0.000 0.869 43 L CB 0.536 42.745 42.059 0.250 0.000 1.123 43 L HN 0.301 nan 8.230 nan 0.000 0.484 44 K N 3.504 123.830 120.400 -0.123 0.000 2.258 44 K HA 0.534 4.854 4.320 0.000 0.000 0.236 44 K C -2.489 173.635 176.600 -0.793 0.000 1.008 44 K CA -1.884 54.239 56.287 -0.272 0.000 0.869 44 K CB 1.133 33.542 32.500 -0.151 0.000 1.171 44 K HN 0.240 nan 8.250 nan 0.000 0.447 45 P HA 0.092 nan 4.420 nan 0.000 0.274 45 P C -0.658 176.415 177.300 -0.377 0.000 1.231 45 P CA -0.256 62.441 63.100 -0.672 0.000 0.790 45 P CB 0.449 32.050 31.700 -0.165 0.000 0.951 46 L N 1.447 122.493 121.223 -0.295 0.000 2.453 46 L HA 0.265 4.606 4.340 0.000 0.000 0.272 46 L C 0.711 177.425 176.870 -0.260 0.000 1.182 46 L CA -0.063 54.579 54.840 -0.330 0.000 0.858 46 L CB 0.122 41.971 42.059 -0.349 0.000 1.120 46 L HN 0.388 nan 8.230 nan 0.000 0.474 47 A N 5.887 128.543 122.820 -0.273 0.000 2.511 47 A HA 0.461 4.781 4.320 0.000 0.000 0.340 47 A C -0.515 176.898 177.584 -0.285 0.000 1.396 47 A CA -0.563 51.338 52.037 -0.227 0.000 0.887 47 A CB 0.112 19.007 19.000 -0.175 0.000 1.145 47 A HN 0.448 nan 8.150 nan 0.000 0.497 48 L N 3.672 124.681 121.223 -0.357 0.000 2.302 48 L HA 0.201 4.541 4.340 0.000 0.000 0.285 48 L C 0.003 176.588 176.870 -0.474 0.000 1.090 48 L CA 0.101 54.582 54.840 -0.597 0.000 0.866 48 L CB 0.559 42.128 42.059 -0.818 0.000 1.244 48 L HN 0.398 nan 8.230 nan 0.000 0.435 49 V N 4.954 124.712 119.914 -0.259 0.000 2.162 49 V HA 0.043 4.163 4.120 0.000 0.000 0.255 49 V C 0.527 176.715 176.094 0.157 0.000 1.304 49 V CA -0.177 62.088 62.300 -0.059 0.000 1.198 49 V CB -0.440 31.373 31.823 -0.018 0.000 1.333 49 V HN 0.509 nan 8.190 nan 0.000 0.493 50 Y N 1.823 122.114 120.300 -0.014 0.000 2.458 50 Y HA 0.279 4.830 4.550 0.001 0.000 0.256 50 Y C 2.140 178.049 175.900 0.015 0.000 1.159 50 Y CA -0.516 57.583 58.100 -0.002 0.000 1.261 50 Y CB -0.516 37.937 38.460 -0.012 0.000 1.119 50 Y HN 0.498 nan 8.280 nan 0.000 0.524 51 G N 0.714 109.606 108.800 0.154 0.000 2.574 51 G HA2 -0.288 3.673 3.960 0.000 0.000 0.220 51 G HA3 -0.288 3.673 3.960 0.000 0.000 0.220 51 G C 1.220 176.173 174.900 0.088 0.000 1.173 51 G CA 1.056 46.212 45.100 0.093 0.000 0.772 51 G HN 0.432 nan 8.290 nan 0.000 0.585 52 E N 0.818 121.072 120.200 0.091 0.000 2.394 52 E HA 0.466 4.816 4.350 0.000 0.000 0.191 52 E C 0.853 177.516 176.600 0.106 0.000 1.044 52 E CA -0.378 56.071 56.400 0.081 0.000 0.939 52 E CB 0.473 30.211 29.700 0.063 0.000 1.089 52 E HN 0.410 nan 8.360 nan 0.000 0.456 53 A N 1.286 124.184 122.820 0.130 0.000 2.548 53 A HA 0.063 4.383 4.320 0.000 0.000 0.247 53 A C 0.290 178.025 177.584 0.251 0.000 1.067 53 A CA 0.415 52.560 52.037 0.180 0.000 0.757 53 A CB 0.110 19.167 19.000 0.094 0.000 0.996 53 A HN 0.033 nan 8.150 nan 0.000 0.504 54 T N 3.033 117.756 114.554 0.282 0.000 2.963 54 T HA 0.399 4.749 4.350 0.000 0.000 0.343 54 T C 0.362 175.037 174.700 -0.042 0.000 1.146 54 T CA -0.006 62.172 62.100 0.129 0.000 1.016 54 T CB 0.207 69.123 68.868 0.079 0.000 1.046 54 T HN 0.919 nan 8.240 nan 0.000 0.496 55 S N 3.666 119.190 115.700 -0.294 0.000 2.572 55 S HA 0.387 4.857 4.470 0.000 0.000 0.279 55 S C 0.882 175.305 174.600 -0.295 0.000 1.341 55 S CA -0.670 57.081 58.200 -0.748 0.000 1.043 55 S CB 1.643 64.526 63.200 -0.528 0.000 0.887 55 S HN 0.454 nan 8.310 nan 0.000 0.516 56 R N 2.027 122.376 120.500 -0.251 0.000 2.055 56 R HA 0.414 4.754 4.340 0.000 0.000 0.190 56 R C 0.359 176.641 176.300 -0.029 0.000 1.443 56 R CA 0.553 56.594 56.100 -0.098 0.000 1.188 56 R CB -0.392 29.867 30.300 -0.068 0.000 1.068 56 R HN 0.704 nan 8.270 nan 0.000 0.475 57 R N -0.488 119.991 120.500 -0.036 0.000 2.836 57 R HA 0.498 4.838 4.340 0.000 0.000 0.269 57 R C -0.713 175.547 176.300 -0.068 0.000 1.010 57 R CA -0.659 55.440 56.100 -0.001 0.000 0.930 57 R CB 2.362 32.650 30.300 -0.019 0.000 1.218 57 R HN 0.019 nan 8.270 nan 0.000 0.473 58 M N 1.989 121.520 119.600 -0.116 0.000 2.227 58 M HA 0.436 4.916 4.480 0.000 0.000 0.335 58 M C -1.589 174.635 176.300 -0.127 0.000 1.053 58 M CA -0.736 54.418 55.300 -0.243 0.000 0.973 58 M CB 1.586 33.864 32.600 -0.536 0.000 1.623 58 M HN 0.346 nan 8.290 nan 0.000 0.434 59 V N 4.422 124.300 119.914 -0.061 0.000 2.588 59 V HA 0.379 4.499 4.120 0.000 0.000 0.304 59 V C -0.218 175.890 176.094 0.024 0.000 1.042 59 V CA -1.050 61.235 62.300 -0.026 0.000 0.877 59 V CB 1.815 33.624 31.823 -0.024 0.000 0.996 59 V HN 0.844 nan 8.190 nan 0.000 0.425 60 N N 3.409 122.116 118.700 0.012 0.000 2.401 60 N HA 0.073 4.814 4.740 0.000 0.000 0.255 60 N C 0.628 176.147 175.510 0.014 0.000 1.110 60 N CA -0.150 52.923 53.050 0.038 0.000 0.949 60 N CB 0.924 39.418 38.487 0.011 0.000 1.110 60 N HN 0.847 nan 8.380 nan 0.000 0.490 61 N N 2.979 121.662 118.700 -0.028 0.000 2.322 61 N HA 0.145 4.885 4.740 0.000 0.000 0.194 61 N C 1.084 176.630 175.510 0.060 0.000 1.126 61 N CA 0.378 53.405 53.050 -0.039 0.000 0.845 61 N CB 0.310 38.690 38.487 -0.178 0.000 0.976 61 N HN 0.630 nan 8.380 nan 0.000 0.475 62 G N 0.314 109.126 108.800 0.019 0.000 2.213 62 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 62 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 62 G C 0.693 175.635 174.900 0.070 0.000 0.991 62 G CA 0.506 45.584 45.100 -0.038 0.000 0.629 62 G HN 0.713 nan 8.290 nan 0.000 0.517 63 H N -1.024 118.186 119.070 0.234 0.000 3.794 63 H HA 0.511 5.067 4.556 0.000 0.000 0.258 63 H C 0.961 176.455 175.328 0.276 0.000 1.120 63 H CA 1.582 57.888 56.048 0.430 0.000 1.166 63 H CB 0.270 30.329 29.762 0.496 0.000 1.517 63 H HN 1.200 nan 8.280 nan 0.000 0.615 64 S N 0.599 116.254 115.700 -0.075 0.000 2.979 64 S HA 0.465 4.935 4.470 0.000 0.000 0.302 64 S C -1.525 173.164 174.600 0.148 0.000 1.250 64 S CA -0.546 57.693 58.200 0.064 0.000 1.148 64 S CB 0.979 64.136 63.200 -0.073 0.000 1.409 64 S HN 0.265 nan 8.310 nan 0.000 0.517 65 F N 0.311 120.355 119.950 0.157 0.000 2.588 65 F HA 0.789 5.316 4.527 0.000 0.000 0.310 65 F C -1.033 174.810 175.800 0.072 0.000 1.082 65 F CA -0.926 57.103 58.000 0.050 0.000 0.929 65 F CB 1.229 40.239 39.000 0.017 0.000 1.254 65 F HN 0.669 nan 8.300 nan 0.000 0.455 66 N N 1.201 119.957 118.700 0.094 0.000 2.362 66 N HA 0.590 5.330 4.740 0.000 0.000 0.298 66 N C -1.708 173.733 175.510 -0.115 0.000 1.048 66 N CA -1.038 51.999 53.050 -0.021 0.000 0.858 66 N CB 2.707 41.173 38.487 -0.036 0.000 1.218 66 N HN 0.438 nan 8.380 nan 0.000 0.488 67 V N 2.809 122.495 119.914 -0.380 0.000 2.318 67 V HA 0.133 4.253 4.120 0.000 0.000 0.271 67 V C -0.032 175.882 176.094 -0.301 0.000 1.030 67 V CA -0.536 61.445 62.300 -0.530 0.000 0.844 67 V CB 0.660 31.798 31.823 -1.142 0.000 1.015 67 V HN 0.586 nan 8.190 nan 0.000 0.460 68 E N 3.639 123.732 120.200 -0.178 0.000 2.366 68 E HA 0.367 4.717 4.350 0.000 0.000 0.266 68 E C -1.198 175.320 176.600 -0.136 0.000 1.051 68 E CA -0.054 56.306 56.400 -0.066 0.000 0.884 68 E CB 1.414 31.078 29.700 -0.060 0.000 1.006 68 E HN 0.527 nan 8.360 nan 0.000 0.417 69 Y N 0.004 120.292 120.300 -0.019 0.000 2.499 69 Y HA 0.106 4.657 4.550 0.001 0.000 0.347 69 Y C 0.148 176.071 175.900 0.039 0.000 0.987 69 Y CA -1.207 56.904 58.100 0.017 0.000 1.044 69 Y CB 1.447 39.909 38.460 0.003 0.000 1.245 69 Y HN 0.330 nan 8.280 nan 0.000 0.461 70 D N 2.073 122.568 120.400 0.159 0.000 2.346 70 D HA 0.029 4.669 4.640 0.000 0.000 0.260 70 D C -0.124 176.279 176.300 0.171 0.000 1.252 70 D CA 0.058 54.137 54.000 0.132 0.000 0.895 70 D CB 0.408 41.262 40.800 0.090 0.000 1.097 70 D HN 0.572 nan 8.370 nan 0.000 0.489 71 D N 1.482 122.005 120.400 0.204 0.000 2.559 71 D HA -0.003 4.637 4.640 0.000 0.000 0.234 71 D C 0.905 177.365 176.300 0.266 0.000 1.226 71 D CA -0.270 53.879 54.000 0.249 0.000 0.830 71 D CB 0.160 41.225 40.800 0.442 0.000 1.028 71 D HN 0.193 nan 8.370 nan 0.000 0.492 72 S N -0.723 115.086 115.700 0.182 0.000 2.436 72 S HA -0.017 4.453 4.470 0.000 0.000 0.228 72 S C 0.717 175.390 174.600 0.122 0.000 1.014 72 S CA 0.816 59.111 58.200 0.158 0.000 0.950 72 S CB 0.061 63.326 63.200 0.108 0.000 0.784 72 S HN 0.236 nan 8.310 nan 0.000 0.504 73 Q N 0.424 120.277 119.800 0.088 0.000 2.615 73 Q HA 0.290 4.630 4.340 0.000 0.000 0.298 73 Q C -1.632 174.379 176.000 0.018 0.000 1.023 73 Q CA -0.632 55.200 55.803 0.047 0.000 0.768 73 Q CB 0.944 29.707 28.738 0.043 0.000 1.500 73 Q HN 0.179 nan 8.270 nan 0.000 0.441 74 D N 1.814 122.210 120.400 -0.007 0.000 2.671 74 D HA 0.069 4.709 4.640 0.000 0.000 0.228 74 D C 0.524 176.834 176.300 0.017 0.000 1.102 74 D CA 0.227 54.214 54.000 -0.021 0.000 1.044 74 D CB 0.428 41.207 40.800 -0.036 0.000 1.113 74 D HN 0.252 nan 8.370 nan 0.000 0.480 75 K N 0.245 120.669 120.400 0.040 0.000 2.211 75 K HA 0.122 4.442 4.320 0.000 0.000 0.201 75 K C 0.750 177.400 176.600 0.084 0.000 1.052 75 K CA 0.449 56.775 56.287 0.064 0.000 0.973 75 K CB 0.641 33.190 32.500 0.082 0.000 0.766 75 K HN 0.122 nan 8.250 nan 0.000 0.466 76 A N 1.491 124.361 122.820 0.083 0.000 2.499 76 A HA 0.459 4.780 4.320 0.000 0.000 0.280 76 A C -0.622 177.061 177.584 0.166 0.000 1.135 76 A CA -0.773 51.344 52.037 0.133 0.000 0.744 76 A CB 0.842 19.821 19.000 -0.034 0.000 1.213 76 A HN -0.014 nan 8.150 nan 0.000 0.434 77 V N 0.132 120.173 119.914 0.212 0.000 3.074 77 V HA 0.927 5.047 4.120 0.000 0.000 0.314 77 V C -0.894 175.282 176.094 0.137 0.000 1.117 77 V CA -1.076 61.321 62.300 0.162 0.000 1.014 77 V CB 1.784 33.627 31.823 0.034 0.000 1.057 77 V HN 1.098 nan 8.190 nan 0.000 0.438 78 L N 1.978 123.224 121.223 0.037 0.000 2.356 78 L HA 0.813 5.153 4.340 0.000 0.000 0.277 78 L C -0.391 176.378 176.870 -0.168 0.000 0.996 78 L CA -0.045 54.670 54.840 -0.209 0.000 0.822 78 L CB 1.174 42.865 42.059 -0.614 0.000 1.256 78 L HN 0.945 nan 8.230 nan 0.000 0.413 79 K N 2.868 123.148 120.400 -0.200 0.000 2.439 79 K HA 0.644 4.964 4.320 0.000 0.000 0.260 79 K C -0.874 175.601 176.600 -0.209 0.000 1.032 79 K CA -0.919 55.279 56.287 -0.150 0.000 0.882 79 K CB 1.206 33.650 32.500 -0.093 0.000 1.420 79 K HN 0.679 nan 8.250 nan 0.000 0.455 80 D N -0.526 119.776 120.400 -0.163 0.000 3.528 80 D HA -0.286 4.354 4.640 0.000 0.000 0.163 80 D C 0.884 177.034 176.300 -0.249 0.000 1.069 80 D CA 2.208 56.102 54.000 -0.177 0.000 1.082 80 D CB -1.344 39.351 40.800 -0.175 0.000 0.538 80 D HN 0.885 nan 8.370 nan 0.000 0.579 81 G N 0.087 108.710 108.800 -0.295 0.000 2.622 81 G HA2 -0.275 3.686 3.960 0.000 0.000 0.307 81 G HA3 -0.275 3.686 3.960 0.000 0.000 0.307 81 G C -1.799 172.985 174.900 -0.194 0.000 1.226 81 G CA 1.706 46.584 45.100 -0.369 0.000 0.997 81 G HN 0.705 nan 8.290 nan 0.000 0.551 82 P HA 0.327 nan 4.420 nan 0.000 0.274 82 P C 0.650 177.882 177.300 -0.113 0.000 1.352 82 P CA 0.001 63.060 63.100 -0.069 0.000 0.947 82 P CB 0.109 31.807 31.700 -0.004 0.000 1.437 83 L N -0.291 120.815 121.223 -0.195 0.000 2.439 83 L HA 0.455 4.795 4.340 0.000 0.000 0.259 83 L C 0.446 177.288 176.870 -0.047 0.000 1.129 83 L CA -0.116 54.620 54.840 -0.173 0.000 0.803 83 L CB 0.542 42.381 42.059 -0.366 0.000 1.161 83 L HN -0.261 nan 8.230 nan 0.000 0.462 84 T N 0.933 115.521 114.554 0.056 0.000 2.840 84 T HA 0.655 5.005 4.350 0.000 0.000 0.287 84 T C 0.038 174.817 174.700 0.133 0.000 0.991 84 T CA 0.075 62.212 62.100 0.062 0.000 0.964 84 T CB 1.565 70.461 68.868 0.046 0.000 0.954 84 T HN 1.070 nan 8.240 nan 0.000 0.438 85 G N 2.602 111.441 108.800 0.065 0.000 2.610 85 G HA2 -0.035 3.925 3.960 0.000 0.000 0.304 85 G HA3 -0.035 3.925 3.960 0.000 0.000 0.304 85 G C -0.643 174.299 174.900 0.069 0.000 1.309 85 G CA -0.852 44.260 45.100 0.020 0.000 0.906 85 G HN 0.796 nan 8.290 nan 0.000 0.521 86 T N 0.649 115.172 114.554 -0.050 0.000 2.823 86 T HA 0.639 4.989 4.350 0.000 0.000 0.279 86 T C -1.240 173.382 174.700 -0.131 0.000 0.998 86 T CA -0.040 62.045 62.100 -0.025 0.000 0.994 86 T CB 1.276 70.088 68.868 -0.093 0.000 0.960 86 T HN 0.514 nan 8.240 nan 0.000 0.448 87 Y N 1.913 122.115 120.300 -0.164 0.000 2.326 87 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 87 Y C 0.738 176.548 175.900 -0.150 0.000 0.962 87 Y CA -1.148 56.852 58.100 -0.166 0.000 1.167 87 Y CB 1.120 39.520 38.460 -0.101 0.000 1.148 87 Y HN 0.368 nan 8.280 nan 0.000 0.463 88 R N 2.491 122.809 120.500 -0.303 0.000 2.390 88 R HA 0.363 4.704 4.340 0.000 0.000 0.291 88 R C -0.822 175.437 176.300 -0.068 0.000 1.070 88 R CA -1.033 54.909 56.100 -0.264 0.000 1.014 88 R CB 0.973 30.922 30.300 -0.586 0.000 1.007 88 R HN 0.518 nan 8.270 nan 0.000 0.466 89 L N 3.994 125.218 121.223 0.002 0.000 2.361 89 L HA 0.039 4.379 4.340 0.000 0.000 0.278 89 L C 0.522 177.364 176.870 -0.047 0.000 1.113 89 L CA 0.516 55.216 54.840 -0.232 0.000 0.849 89 L CB 1.434 43.237 42.059 -0.426 0.000 1.155 89 L HN 0.577 nan 8.230 nan 0.000 0.452 90 V N 4.360 124.299 119.914 0.041 0.000 3.048 90 V HA 0.323 4.444 4.120 0.000 0.000 0.241 90 V C -0.038 176.120 176.094 0.108 0.000 1.129 90 V CA 1.256 63.657 62.300 0.168 0.000 1.128 90 V CB 0.142 32.108 31.823 0.237 0.000 0.849 90 V HN 1.058 nan 8.190 nan 0.000 0.475 91 Q N 0.255 120.080 119.800 0.041 0.000 2.721 91 Q HA 0.477 4.817 4.340 0.000 0.000 0.282 91 Q C -1.177 174.885 176.000 0.103 0.000 0.932 91 Q CA -0.711 55.138 55.803 0.076 0.000 0.816 91 Q CB 1.255 30.002 28.738 0.015 0.000 1.506 91 Q HN 0.340 nan 8.270 nan 0.000 0.399 92 F N -1.027 118.968 119.950 0.075 0.000 2.588 92 F HA 0.941 5.468 4.527 0.001 0.000 0.314 92 F C -0.850 174.915 175.800 -0.059 0.000 1.069 92 F CA -0.622 57.333 58.000 -0.075 0.000 0.931 92 F CB 1.932 40.842 39.000 -0.151 0.000 1.260 92 F HN 0.868 nan 8.300 nan 0.000 0.465 93 H N -0.527 118.640 119.070 0.161 0.000 2.960 93 H HA 0.619 5.175 4.556 0.000 0.000 0.323 93 H C -2.246 172.995 175.328 -0.145 0.000 1.326 93 H CA -1.090 54.935 56.048 -0.039 0.000 1.124 93 H CB 1.677 31.410 29.762 -0.048 0.000 1.853 93 H HN 0.642 nan 8.280 nan 0.000 0.536 94 F N -0.255 119.700 119.950 0.008 0.000 2.618 94 F HA 0.524 5.052 4.527 0.000 0.000 0.332 94 F C 0.284 176.118 175.800 0.056 0.000 1.061 94 F CA -0.628 57.429 58.000 0.095 0.000 0.974 94 F CB 1.652 40.783 39.000 0.220 0.000 1.310 94 F HN 0.421 nan 8.300 nan 0.000 0.491 95 H N -0.337 118.982 119.070 0.415 0.000 2.771 95 H HA 0.337 4.893 4.556 0.000 0.000 0.361 95 H C -1.563 173.943 175.328 0.295 0.000 1.108 95 H CA -0.895 55.269 56.048 0.194 0.000 1.201 95 H CB 2.222 32.111 29.762 0.211 0.000 1.681 95 H HN 0.796 nan 8.280 nan 0.000 0.534 96 W N 1.558 122.980 121.300 0.203 0.000 3.018 96 W HA 0.708 5.368 4.660 -0.000 0.000 0.352 96 W C -0.805 175.847 176.519 0.222 0.000 1.230 96 W CA -1.302 56.082 57.345 0.066 0.000 1.162 96 W CB 0.522 29.908 29.460 -0.123 0.000 1.483 96 W HN 0.695 nan 8.180 nan 0.000 0.584 97 G N -0.313 108.706 108.800 0.364 0.000 2.667 97 G HA2 0.423 4.384 3.960 0.000 0.000 0.310 97 G HA3 0.423 4.384 3.960 0.000 0.000 0.310 97 G C 0.256 175.392 174.900 0.393 0.000 1.259 97 G CA -0.429 44.905 45.100 0.389 0.000 1.019 97 G HN 0.942 nan 8.290 nan 0.000 0.496 98 S N -1.441 114.462 115.700 0.338 0.000 2.522 98 S HA 0.153 4.623 4.470 0.000 0.000 0.227 98 S C 1.015 175.727 174.600 0.186 0.000 0.986 98 S CA 0.763 59.118 58.200 0.259 0.000 0.929 98 S CB -0.334 62.996 63.200 0.217 0.000 0.769 98 S HN 1.169 nan 8.310 nan 0.000 0.529 99 S N 0.004 115.800 115.700 0.160 0.000 2.588 99 S HA 0.507 4.977 4.470 0.000 0.000 0.275 99 S C -0.535 174.108 174.600 0.071 0.000 1.130 99 S CA -0.773 57.488 58.200 0.101 0.000 0.855 99 S CB 1.429 64.677 63.200 0.080 0.000 1.116 99 S HN -0.067 nan 8.310 nan 0.000 0.472 100 D N 1.436 121.864 120.400 0.047 0.000 2.221 100 D HA -0.092 4.548 4.640 0.000 0.000 0.204 100 D C 1.209 177.502 176.300 -0.011 0.000 0.982 100 D CA 1.563 55.578 54.000 0.025 0.000 0.857 100 D CB -0.306 40.508 40.800 0.023 0.000 0.934 100 D HN 0.823 nan 8.370 nan 0.000 0.475 101 D N 0.260 120.647 120.400 -0.022 0.000 2.363 101 D HA -0.104 4.536 4.640 0.000 0.000 0.226 101 D C 0.511 176.737 176.300 -0.123 0.000 1.020 101 D CA 0.239 54.199 54.000 -0.067 0.000 0.892 101 D CB -0.245 40.527 40.800 -0.048 0.000 0.900 101 D HN 0.410 nan 8.370 nan 0.000 0.531 102 Q N -3.311 116.408 119.800 -0.135 0.000 2.575 102 Q HA 0.518 4.859 4.340 0.000 0.000 0.290 102 Q C -0.162 175.608 176.000 -0.383 0.000 0.963 102 Q CA -0.807 54.804 55.803 -0.320 0.000 0.783 102 Q CB 1.602 30.177 28.738 -0.270 0.000 1.467 102 Q HN -0.026 nan 8.270 nan 0.000 0.402 103 G N 0.613 108.912 108.800 -0.835 0.000 3.505 103 G HA2 -0.152 3.808 3.960 0.000 0.000 0.210 103 G HA3 -0.152 3.808 3.960 0.000 0.000 0.210 103 G C 0.024 174.695 174.900 -0.383 0.000 1.047 103 G CA 0.081 44.813 45.100 -0.613 0.000 0.884 103 G HN 1.151 nan 8.290 nan 0.000 0.434 104 S N 0.685 116.249 115.700 -0.226 0.000 2.576 104 S HA 0.523 4.994 4.470 0.000 0.000 0.276 104 S C 0.866 175.477 174.600 0.019 0.000 1.339 104 S CA 0.731 58.978 58.200 0.079 0.000 1.039 104 S CB 1.999 65.386 63.200 0.312 0.000 0.902 104 S HN 0.413 nan 8.310 nan 0.000 0.516 105 E N 1.294 121.594 120.200 0.168 0.000 2.057 105 E HA 0.012 4.362 4.350 0.000 0.000 0.190 105 E C -0.077 176.526 176.600 0.004 0.000 0.969 105 E CA 0.586 57.041 56.400 0.091 0.000 0.812 105 E CB -0.169 29.509 29.700 -0.036 0.000 0.777 105 E HN 0.801 nan 8.360 nan 0.000 0.455 106 H N 0.566 119.755 119.070 0.198 0.000 2.615 106 H HA 0.143 4.699 4.556 0.000 0.000 0.363 106 H C 0.023 175.507 175.328 0.260 0.000 1.148 106 H CA 0.416 56.580 56.048 0.194 0.000 1.401 106 H CB 0.949 30.855 29.762 0.240 0.000 1.461 106 H HN 0.021 nan 8.280 nan 0.000 0.588 107 T N -1.086 113.582 114.554 0.191 0.000 2.907 107 T HA 0.576 4.926 4.350 0.000 0.000 0.292 107 T C -0.846 173.818 174.700 -0.060 0.000 1.043 107 T CA -1.042 61.057 62.100 -0.001 0.000 1.003 107 T CB 1.247 70.068 68.868 -0.079 0.000 1.084 107 T HN 0.272 nan 8.240 nan 0.000 0.483 108 V N 2.521 122.342 119.914 -0.155 0.000 2.326 108 V HA 0.341 4.461 4.120 0.000 0.000 0.281 108 V C -0.398 175.593 176.094 -0.173 0.000 1.015 108 V CA -0.614 61.566 62.300 -0.200 0.000 0.823 108 V CB 0.461 32.222 31.823 -0.103 0.000 1.009 108 V HN 1.122 nan 8.190 nan 0.000 0.436 109 D N 5.163 125.459 120.400 -0.173 0.000 2.689 109 D HA -0.181 4.459 4.640 0.000 0.000 0.237 109 D C 1.188 177.414 176.300 -0.123 0.000 1.148 109 D CA 0.560 54.483 54.000 -0.128 0.000 0.656 109 D CB -0.353 40.389 40.800 -0.096 0.000 1.050 109 D HN 0.752 nan 8.370 nan 0.000 0.426 110 R N -2.261 118.162 120.500 -0.127 0.000 3.884 110 R HA -0.229 4.111 4.340 0.000 0.000 0.464 110 R C 0.658 176.861 176.300 -0.162 0.000 0.963 110 R CA 1.572 57.600 56.100 -0.121 0.000 1.408 110 R CB -1.816 28.427 30.300 -0.095 0.000 2.054 110 R HN 0.582 nan 8.270 nan 0.000 0.522 111 K N 2.425 122.700 120.400 -0.209 0.000 2.368 111 K HA 0.157 4.477 4.320 0.000 0.000 0.282 111 K C -0.374 175.980 176.600 -0.411 0.000 1.035 111 K CA 0.333 56.428 56.287 -0.320 0.000 0.973 111 K CB 0.497 32.770 32.500 -0.380 0.000 0.957 111 K HN -0.010 nan 8.250 nan 0.000 0.474 112 K N 3.285 123.428 120.400 -0.428 0.000 2.207 112 K HA 0.248 4.568 4.320 0.000 0.000 0.255 112 K C -1.068 175.231 176.600 -0.501 0.000 0.941 112 K CA -0.712 55.334 56.287 -0.402 0.000 0.825 112 K CB 1.143 33.435 32.500 -0.347 0.000 1.119 112 K HN 0.383 nan 8.250 nan 0.000 0.430 113 Y N -0.222 119.920 120.300 -0.263 0.000 2.545 113 Y HA 0.255 4.805 4.550 0.000 0.000 0.324 113 Y C 1.337 177.167 175.900 -0.117 0.000 1.220 113 Y CA -0.354 57.648 58.100 -0.164 0.000 1.290 113 Y CB 1.221 39.611 38.460 -0.116 0.000 1.355 113 Y HN 0.741 nan 8.280 nan 0.000 0.516 114 A N 0.788 123.680 122.820 0.120 0.000 1.969 114 A HA 0.329 4.649 4.320 0.000 0.000 0.218 114 A C 0.819 178.437 177.584 0.057 0.000 1.169 114 A CA 1.741 53.806 52.037 0.048 0.000 0.635 114 A CB -0.560 18.471 19.000 0.052 0.000 0.810 114 A HN 0.749 nan 8.150 nan 0.000 0.445 115 A N -1.800 121.092 122.820 0.120 0.000 2.581 115 A HA 0.680 5.001 4.320 0.000 0.000 0.290 115 A C -1.017 176.709 177.584 0.236 0.000 1.119 115 A CA -0.240 51.884 52.037 0.146 0.000 0.670 115 A CB 0.806 19.797 19.000 -0.014 0.000 1.280 115 A HN 0.214 nan 8.150 nan 0.000 0.425 116 E N -0.015 120.333 120.200 0.247 0.000 2.278 116 E HA 0.489 4.839 4.350 0.000 0.000 0.272 116 E C -1.985 174.598 176.600 -0.028 0.000 0.890 116 E CA -0.618 55.868 56.400 0.145 0.000 0.770 116 E CB 1.701 31.483 29.700 0.138 0.000 1.212 116 E HN 0.748 nan 8.360 nan 0.000 0.415 117 L N 4.707 125.852 121.223 -0.131 0.000 2.292 117 L HA 0.450 4.791 4.340 0.000 0.000 0.284 117 L C -1.466 175.226 176.870 -0.296 0.000 1.065 117 L CA -0.203 54.381 54.840 -0.428 0.000 0.806 117 L CB 0.909 42.686 42.059 -0.469 0.000 1.175 117 L HN 0.555 nan 8.230 nan 0.000 0.431 118 H N 6.125 125.017 119.070 -0.297 0.000 2.646 118 H HA 0.446 5.002 4.556 0.000 0.000 0.328 118 H C -1.029 174.164 175.328 -0.226 0.000 0.998 118 H CA -0.605 55.331 56.048 -0.186 0.000 1.225 118 H CB 1.394 31.067 29.762 -0.148 0.000 1.457 118 H HN 0.575 nan 8.280 nan 0.000 0.505 119 L N 3.979 125.235 121.223 0.054 0.000 2.259 119 L HA 0.264 4.605 4.340 0.000 0.000 0.288 119 L C 0.014 176.879 176.870 -0.008 0.000 1.051 119 L CA -0.618 54.237 54.840 0.025 0.000 0.824 119 L CB 0.909 43.037 42.059 0.116 0.000 1.206 119 L HN 0.246 nan 8.230 nan 0.000 0.429 120 V N 3.003 122.878 119.914 -0.064 0.000 2.432 120 V HA 0.305 4.425 4.120 0.000 0.000 0.275 120 V C -0.331 175.712 176.094 -0.084 0.000 1.043 120 V CA -0.526 61.796 62.300 0.036 0.000 0.925 120 V CB 0.671 32.598 31.823 0.175 0.000 0.985 120 V HN 0.626 nan 8.190 nan 0.000 0.466 121 H N 3.365 122.561 119.070 0.209 0.000 2.747 121 H HA 0.695 5.252 4.556 0.001 0.000 0.371 121 H C -0.741 174.867 175.328 0.468 0.000 1.161 121 H CA -0.746 55.461 56.048 0.264 0.000 1.167 121 H CB 1.653 31.507 29.762 0.153 0.000 1.732 121 H HN 0.774 nan 8.280 nan 0.000 0.544 122 W N 0.717 122.262 121.300 0.408 0.000 2.915 122 W HA 0.421 5.082 4.660 0.001 0.000 0.337 122 W C -0.814 175.690 176.519 -0.025 0.000 1.102 122 W CA -0.911 56.586 57.345 0.253 0.000 1.224 122 W CB 0.996 30.602 29.460 0.243 0.000 1.416 122 W HN 0.444 nan 8.180 nan 0.000 0.503 123 N N 2.374 120.980 118.700 -0.156 0.000 2.434 123 N HA -0.050 4.690 4.740 0.000 0.000 0.268 123 N C 1.440 176.816 175.510 -0.223 0.000 1.256 123 N CA 0.851 53.483 53.050 -0.696 0.000 0.914 123 N CB 1.159 39.319 38.487 -0.545 0.000 1.088 123 N HN 0.505 nan 8.380 nan 0.000 0.478 124 T N 0.768 115.061 114.554 -0.435 0.000 3.155 124 T HA -0.156 4.195 4.350 0.000 0.000 0.264 124 T C 1.406 176.021 174.700 -0.143 0.000 1.160 124 T CA 0.954 62.882 62.100 -0.285 0.000 1.075 124 T CB -0.171 68.506 68.868 -0.318 0.000 0.921 124 T HN 0.696 nan 8.240 nan 0.000 0.533 125 K N -0.311 119.912 120.400 -0.295 0.000 2.504 125 K HA -0.015 4.305 4.320 0.000 0.000 0.195 125 K C 0.786 177.127 176.600 -0.431 0.000 1.036 125 K CA 0.622 56.668 56.287 -0.401 0.000 0.984 125 K CB -0.288 31.855 32.500 -0.595 0.000 0.788 125 K HN 0.389 nan 8.250 nan 0.000 0.488 126 Y N 0.214 120.567 120.300 0.089 0.000 2.467 126 Y HA 0.287 4.837 4.550 0.000 0.000 0.250 126 Y C 1.738 177.717 175.900 0.131 0.000 1.155 126 Y CA -0.114 58.045 58.100 0.098 0.000 1.249 126 Y CB 0.930 39.430 38.460 0.066 0.000 1.146 126 Y HN 0.334 nan 8.280 nan 0.000 0.524 127 G N 0.877 109.897 108.800 0.366 0.000 2.377 127 G HA2 -0.349 3.611 3.960 0.000 0.000 0.250 127 G HA3 -0.349 3.611 3.960 0.000 0.000 0.250 127 G C -0.087 174.909 174.900 0.161 0.000 1.039 127 G CA 0.777 46.044 45.100 0.280 0.000 0.625 127 G HN 0.545 nan 8.290 nan 0.000 0.526 128 D N -2.703 117.601 120.400 -0.159 0.000 2.663 128 D HA 0.468 5.108 4.640 0.000 0.000 0.233 128 D C 0.454 176.121 176.300 -1.055 0.000 1.240 128 D CA -0.094 53.413 54.000 -0.822 0.000 0.774 128 D CB -0.115 40.479 40.800 -0.343 0.000 1.443 128 D HN 0.361 nan 8.370 nan 0.000 0.441 129 F N 1.907 120.851 119.950 -1.677 0.000 2.120 129 F HA -0.013 4.514 4.527 0.000 0.000 0.300 129 F C 1.996 177.532 175.800 -0.440 0.000 1.095 129 F CA 2.493 59.851 58.000 -1.071 0.000 1.249 129 F CB -0.347 38.146 39.000 -0.846 0.000 0.995 129 F HN 0.537 nan 8.300 nan 0.000 0.480 130 G N -0.883 107.740 108.800 -0.295 0.000 2.433 130 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 130 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 130 G C 1.623 176.328 174.900 -0.324 0.000 1.186 130 G CA 1.342 46.290 45.100 -0.252 0.000 0.779 130 G HN 0.397 nan 8.290 nan 0.000 0.543 131 T N 1.703 116.092 114.554 -0.274 0.000 2.788 131 T HA 0.023 4.373 4.350 0.000 0.000 0.268 131 T C 2.795 177.230 174.700 -0.441 0.000 1.044 131 T CA 1.484 63.426 62.100 -0.262 0.000 1.139 131 T CB -0.361 68.426 68.868 -0.134 0.000 0.867 131 T HN 0.379 nan 8.240 nan 0.000 0.454 132 A N 1.628 124.202 122.820 -0.409 0.000 1.902 132 A HA 0.137 4.457 4.320 0.000 0.000 0.217 132 A C 2.605 179.906 177.584 -0.472 0.000 1.181 132 A CA 1.736 53.515 52.037 -0.430 0.000 0.623 132 A CB -1.096 17.910 19.000 0.010 0.000 0.818 132 A HN 0.512 nan 8.150 nan 0.000 0.443 133 A N -1.383 121.098 122.820 -0.564 0.000 2.178 133 A HA -0.108 4.212 4.320 0.000 0.000 0.218 133 A C 1.826 179.221 177.584 -0.316 0.000 1.157 133 A CA 1.359 53.100 52.037 -0.494 0.000 0.689 133 A CB -0.278 18.328 19.000 -0.657 0.000 0.787 133 A HN 0.502 nan 8.150 nan 0.000 0.465 134 Q N -0.323 119.278 119.800 -0.331 0.000 2.360 134 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 134 Q C -0.270 175.588 176.000 -0.237 0.000 0.915 134 Q CA 0.490 56.146 55.803 -0.245 0.000 0.943 134 Q CB 0.407 29.009 28.738 -0.227 0.000 1.064 134 Q HN 0.638 nan 8.270 nan 0.000 0.511 135 Q N 0.377 119.997 119.800 -0.300 0.000 2.353 135 Q HA 0.257 4.598 4.340 0.000 0.000 0.268 135 Q C -1.837 174.117 176.000 -0.077 0.000 1.045 135 Q CA -2.020 53.658 55.803 -0.207 0.000 0.811 135 Q CB 1.845 30.366 28.738 -0.361 0.000 1.305 135 Q HN -0.103 nan 8.270 nan 0.000 0.447 136 P HA -0.189 nan 4.420 nan 0.000 0.218 136 P C 0.357 177.697 177.300 0.067 0.000 1.146 136 P CA 1.528 64.644 63.100 0.027 0.000 0.813 136 P CB 0.362 32.086 31.700 0.040 0.000 0.778 137 D N -1.340 119.134 120.400 0.123 0.000 2.368 137 D HA 0.077 4.718 4.640 0.000 0.000 0.218 137 D C 1.810 178.295 176.300 0.308 0.000 1.112 137 D CA 0.007 54.131 54.000 0.208 0.000 0.834 137 D CB -1.025 39.897 40.800 0.204 0.000 0.953 137 D HN 0.074 nan 8.370 nan 0.000 0.505 138 G N 0.407 109.328 108.800 0.202 0.000 2.403 138 G HA2 0.117 4.077 3.960 0.000 0.000 0.216 138 G HA3 0.117 4.077 3.960 0.000 0.000 0.216 138 G C 0.747 175.797 174.900 0.249 0.000 1.154 138 G CA 0.270 45.480 45.100 0.182 0.000 0.784 138 G HN 0.273 nan 8.290 nan 0.000 0.538 139 L N -0.277 121.072 121.223 0.211 0.000 2.323 139 L HA 0.773 5.114 4.340 0.000 0.000 0.265 139 L C -0.548 176.395 176.870 0.120 0.000 1.012 139 L CA -1.142 53.838 54.840 0.235 0.000 0.820 139 L CB 2.437 44.524 42.059 0.046 0.000 1.334 139 L HN 0.049 nan 8.230 nan 0.000 0.427 140 A N 1.743 124.596 122.820 0.055 0.000 2.402 140 A HA 0.752 5.072 4.320 0.000 0.000 0.291 140 A C -1.253 176.220 177.584 -0.186 0.000 1.051 140 A CA -0.426 51.435 52.037 -0.294 0.000 0.716 140 A CB 1.638 20.221 19.000 -0.695 0.000 1.223 140 A HN 0.341 nan 8.150 nan 0.000 0.425 141 V N 2.908 122.544 119.914 -0.463 0.000 2.487 141 V HA 0.427 4.547 4.120 0.000 0.000 0.298 141 V C -0.248 175.644 176.094 -0.336 0.000 1.028 141 V CA -0.646 61.392 62.300 -0.435 0.000 0.860 141 V CB 1.744 32.940 31.823 -1.044 0.000 0.991 141 V HN 0.659 nan 8.190 nan 0.000 0.427 142 V N 3.997 123.882 119.914 -0.048 0.000 2.383 142 V HA 0.621 4.742 4.120 0.000 0.000 0.275 142 V C 0.871 177.054 176.094 0.149 0.000 1.036 142 V CA -0.146 62.155 62.300 0.002 0.000 0.889 142 V CB 1.431 33.257 31.823 0.005 0.000 0.985 142 V HN 0.970 nan 8.190 nan 0.000 0.459 143 G N 3.846 112.783 108.800 0.228 0.000 2.348 143 G HA2 0.587 4.547 3.960 0.000 0.000 0.312 143 G HA3 0.587 4.547 3.960 0.000 0.000 0.312 143 G C -0.981 173.883 174.900 -0.060 0.000 1.126 143 G CA -0.343 44.941 45.100 0.307 0.000 0.865 143 G HN 0.562 nan 8.290 nan 0.000 0.474 144 V N 2.673 122.516 119.914 -0.118 0.000 2.483 144 V HA 0.376 4.496 4.120 0.000 0.000 0.297 144 V C -0.834 175.150 176.094 -0.183 0.000 1.027 144 V CA -0.881 61.309 62.300 -0.184 0.000 0.855 144 V CB 1.261 33.035 31.823 -0.081 0.000 0.995 144 V HN 0.582 nan 8.190 nan 0.000 0.424 145 F N 4.575 124.471 119.950 -0.090 0.000 2.443 145 F HA 0.498 5.025 4.527 0.000 0.000 0.353 145 F C 0.078 175.773 175.800 -0.176 0.000 1.101 145 F CA -0.697 57.157 58.000 -0.244 0.000 1.226 145 F CB 0.755 39.255 39.000 -0.833 0.000 1.140 145 F HN 0.199 nan 8.300 nan 0.000 0.557 146 L N 3.857 125.177 121.223 0.160 0.000 2.280 146 L HA 0.338 4.678 4.340 0.000 0.000 0.287 146 L C -0.090 176.886 176.870 0.177 0.000 1.023 146 L CA -0.366 54.560 54.840 0.144 0.000 0.819 146 L CB 1.171 43.318 42.059 0.147 0.000 1.212 146 L HN 0.472 nan 8.230 nan 0.000 0.420 147 K N 3.081 123.586 120.400 0.174 0.000 2.240 147 K HA 0.476 4.797 4.320 0.000 0.000 0.271 147 K C -0.758 175.938 176.600 0.159 0.000 1.018 147 K CA -0.721 55.726 56.287 0.268 0.000 0.874 147 K CB 1.128 33.806 32.500 0.296 0.000 1.098 147 K HN 0.319 nan 8.250 nan 0.000 0.458 148 V N 4.143 124.134 119.914 0.127 0.000 2.557 148 V HA 0.189 4.309 4.120 0.000 0.000 0.301 148 V C 1.104 177.242 176.094 0.073 0.000 1.026 148 V CA 1.087 63.435 62.300 0.081 0.000 1.137 148 V CB 0.185 32.040 31.823 0.053 0.000 0.917 148 V HN 1.126 nan 8.190 nan 0.000 0.484 149 G N 3.966 112.805 108.800 0.065 0.000 2.623 149 G HA2 0.175 4.136 3.960 0.000 0.000 0.085 149 G HA3 0.175 4.136 3.960 0.000 0.000 0.085 149 G C -1.147 173.783 174.900 0.051 0.000 1.116 149 G CA -0.622 44.511 45.100 0.056 0.000 1.200 149 G HN 0.518 nan 8.290 nan 0.000 0.556 150 D N 1.802 122.232 120.400 0.051 0.000 2.423 150 D HA 0.521 5.161 4.640 0.000 0.000 0.238 150 D C 0.919 177.251 176.300 0.054 0.000 1.142 150 D CA 0.819 54.847 54.000 0.047 0.000 0.884 150 D CB 1.299 42.126 40.800 0.045 0.000 1.199 150 D HN 0.633 nan 8.370 nan 0.000 0.438 151 A N 2.441 125.290 122.820 0.047 0.000 2.483 151 A HA 0.099 4.419 4.320 0.000 0.000 0.238 151 A C 0.372 177.993 177.584 0.062 0.000 1.070 151 A CA -0.150 51.918 52.037 0.052 0.000 0.770 151 A CB -0.037 18.987 19.000 0.039 0.000 1.008 151 A HN 0.675 nan 8.150 nan 0.000 0.497 152 N N 2.136 120.883 118.700 0.078 0.000 2.511 152 N HA 0.389 5.130 4.740 0.000 0.000 0.249 152 N C -2.133 173.435 175.510 0.097 0.000 0.971 152 N CA -1.960 51.145 53.050 0.092 0.000 0.938 152 N CB 1.481 40.040 38.487 0.120 0.000 1.131 152 N HN 0.230 nan 8.380 nan 0.000 0.505 153 P HA -0.132 nan 4.420 nan 0.000 0.216 153 P C 0.866 178.236 177.300 0.118 0.000 1.150 153 P CA 0.915 64.064 63.100 0.081 0.000 0.837 153 P CB 0.225 31.960 31.700 0.059 0.000 0.786 154 A N -1.104 121.797 122.820 0.134 0.000 2.070 154 A HA -0.140 4.180 4.320 0.000 0.000 0.220 154 A C 2.001 179.789 177.584 0.341 0.000 1.159 154 A CA 1.154 53.305 52.037 0.190 0.000 0.656 154 A CB -1.453 17.636 19.000 0.148 0.000 0.800 154 A HN 0.136 nan 8.150 nan 0.000 0.453 155 L N -1.005 120.379 121.223 0.268 0.000 2.418 155 L HA -0.004 4.336 4.340 0.000 0.000 0.218 155 L C 2.270 179.246 176.870 0.176 0.000 1.125 155 L CA 1.455 56.457 54.840 0.269 0.000 0.835 155 L CB -0.429 41.752 42.059 0.202 0.000 0.953 155 L HN 0.487 nan 8.230 nan 0.000 0.454 156 Q N 0.531 120.425 119.800 0.156 0.000 2.014 156 Q HA -0.304 4.036 4.340 0.000 0.000 0.207 156 Q C 2.293 178.361 176.000 0.113 0.000 0.993 156 Q CA 2.314 58.173 55.803 0.093 0.000 0.850 156 Q CB -0.272 28.517 28.738 0.085 0.000 0.916 156 Q HN 0.411 nan 8.270 nan 0.000 0.417 157 K N -0.969 119.570 120.400 0.232 0.000 2.113 157 K HA -0.155 4.165 4.320 0.000 0.000 0.208 157 K C 1.809 178.601 176.600 0.319 0.000 1.047 157 K CA 1.525 57.977 56.287 0.274 0.000 0.928 157 K CB -0.066 32.669 32.500 0.391 0.000 0.716 157 K HN 0.180 nan 8.250 nan 0.000 0.446 158 V N 1.195 121.246 119.914 0.227 0.000 2.270 158 V HA -0.242 3.878 4.120 0.000 0.000 0.245 158 V C 2.270 178.187 176.094 -0.295 0.000 1.043 158 V CA 1.233 63.505 62.300 -0.048 0.000 1.014 158 V CB -0.437 31.386 31.823 0.000 0.000 0.645 158 V HN 0.279 nan 8.190 nan 0.000 0.447 159 L N 0.257 121.304 121.223 -0.294 0.000 2.079 159 L HA -0.190 4.150 4.340 0.000 0.000 0.210 159 L C 2.190 178.883 176.870 -0.294 0.000 1.081 159 L CA 1.841 56.429 54.840 -0.420 0.000 0.752 159 L CB -1.681 40.170 42.059 -0.346 0.000 0.896 159 L HN 0.382 nan 8.230 nan 0.000 0.433 160 D N -0.383 119.928 120.400 -0.149 0.000 2.218 160 D HA -0.087 4.553 4.640 0.000 0.000 0.204 160 D C 2.102 178.337 176.300 -0.107 0.000 0.976 160 D CA 1.278 55.221 54.000 -0.095 0.000 0.853 160 D CB 0.172 40.964 40.800 -0.015 0.000 0.939 160 D HN 0.323 nan 8.370 nan 0.000 0.481 161 A N 0.071 122.809 122.820 -0.136 0.000 2.132 161 A HA 0.080 4.400 4.320 0.000 0.000 0.213 161 A C 2.204 179.608 177.584 -0.300 0.000 1.154 161 A CA -0.009 51.930 52.037 -0.163 0.000 0.753 161 A CB -0.341 18.568 19.000 -0.152 0.000 0.826 161 A HN 0.155 nan 8.150 nan 0.000 0.469 162 L N -0.179 120.796 121.223 -0.413 0.000 2.043 162 L HA -0.221 4.119 4.340 0.000 0.000 0.212 162 L C 1.494 178.193 176.870 -0.285 0.000 1.075 162 L CA 1.472 56.038 54.840 -0.457 0.000 0.752 162 L CB -0.654 41.081 42.059 -0.539 0.000 0.891 162 L HN 0.311 nan 8.230 nan 0.000 0.432 163 D N -0.588 119.683 120.400 -0.214 0.000 2.378 163 D HA -0.091 4.549 4.640 0.000 0.000 0.222 163 D C 1.965 178.193 176.300 -0.121 0.000 0.980 163 D CA 0.793 54.704 54.000 -0.148 0.000 0.907 163 D CB 0.217 40.947 40.800 -0.116 0.000 0.899 163 D HN 0.229 nan 8.370 nan 0.000 0.527 164 S N -0.009 115.610 115.700 -0.136 0.000 2.535 164 S HA 0.121 4.591 4.470 0.000 0.000 0.214 164 S C 1.464 176.000 174.600 -0.106 0.000 0.980 164 S CA -0.274 57.864 58.200 -0.102 0.000 0.907 164 S CB 0.526 63.674 63.200 -0.086 0.000 0.790 164 S HN 0.404 nan 8.310 nan 0.000 0.510 165 I N -3.010 117.475 120.570 -0.141 0.000 3.083 165 I HA 0.454 4.624 4.170 0.000 0.000 0.336 165 I C 0.923 176.978 176.117 -0.104 0.000 1.497 165 I CA -0.479 60.749 61.300 -0.120 0.000 0.936 165 I CB 0.470 38.379 38.000 -0.152 0.000 1.671 165 I HN -0.238 nan 8.210 nan 0.000 0.535 166 K N 1.770 122.113 120.400 -0.093 0.000 2.044 166 K HA -0.078 4.242 4.320 0.000 0.000 0.210 166 K C 1.009 177.582 176.600 -0.046 0.000 1.049 166 K CA 1.977 58.219 56.287 -0.076 0.000 0.927 166 K CB -0.316 32.145 32.500 -0.065 0.000 0.713 166 K HN 0.730 nan 8.250 nan 0.000 0.443 167 T N -1.067 113.467 114.554 -0.033 0.000 2.925 167 T HA 0.260 4.610 4.350 0.000 0.000 0.285 167 T C -0.098 174.598 174.700 -0.006 0.000 1.021 167 T CA -0.995 61.097 62.100 -0.014 0.000 1.042 167 T CB 2.283 71.146 68.868 -0.009 0.000 1.037 167 T HN 0.017 nan 8.240 nan 0.000 0.481 168 K N 0.591 120.994 120.400 0.005 0.000 2.511 168 K HA 0.167 4.488 4.320 0.000 0.000 0.277 168 K C 1.457 178.063 176.600 0.009 0.000 1.025 168 K CA 1.423 57.716 56.287 0.009 0.000 1.112 168 K CB -0.828 31.672 32.500 -0.001 0.000 0.859 168 K HN 1.155 nan 8.250 nan 0.000 0.485 169 G N 3.134 111.943 108.800 0.015 0.000 2.241 169 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 169 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 169 G C 0.095 174.995 174.900 -0.001 0.000 0.998 169 G CA 0.430 45.538 45.100 0.014 0.000 0.621 169 G HN 0.664 nan 8.290 nan 0.000 0.519 170 K N 1.518 121.912 120.400 -0.011 0.000 2.350 170 K HA 0.512 4.832 4.320 0.000 0.000 0.279 170 K C 0.654 177.234 176.600 -0.034 0.000 1.027 170 K CA 0.521 56.794 56.287 -0.023 0.000 0.969 170 K CB 0.383 32.863 32.500 -0.033 0.000 0.954 170 K HN 0.558 nan 8.250 nan 0.000 0.474 171 S N 1.525 117.204 115.700 -0.035 0.000 2.667 171 S HA 0.671 5.141 4.470 0.000 0.000 0.292 171 S C -0.917 173.656 174.600 -0.045 0.000 1.126 171 S CA -0.800 57.373 58.200 -0.044 0.000 0.881 171 S CB 2.101 65.282 63.200 -0.031 0.000 1.132 171 S HN 0.523 nan 8.310 nan 0.000 0.492 172 T N 0.936 115.462 114.554 -0.045 0.000 2.889 172 T HA 0.436 4.786 4.350 0.000 0.000 0.315 172 T C -1.551 173.162 174.700 0.022 0.000 1.291 172 T CA -0.686 61.402 62.100 -0.020 0.000 1.028 172 T CB 1.585 70.434 68.868 -0.033 0.000 1.235 172 T HN 0.777 nan 8.240 nan 0.000 0.491 173 D N 0.588 121.009 120.400 0.036 0.000 2.455 173 D HA 0.245 4.885 4.640 0.000 0.000 0.241 173 D C -1.043 175.344 176.300 0.144 0.000 1.138 173 D CA 0.383 54.415 54.000 0.054 0.000 0.877 173 D CB 0.251 41.063 40.800 0.021 0.000 1.187 173 D HN 0.372 nan 8.370 nan 0.000 0.451 174 F N 5.521 125.424 119.950 -0.078 0.000 2.708 174 F HA 0.322 4.849 4.527 -0.000 0.000 0.344 174 F C -2.550 173.212 175.800 -0.063 0.000 1.447 174 F CA -1.871 56.082 58.000 -0.078 0.000 1.140 174 F CB 1.078 40.003 39.000 -0.125 0.000 1.657 174 F HN 0.213 nan 8.300 nan 0.000 0.598 175 P HA 0.186 nan 4.420 nan 0.000 0.278 175 P C -0.412 176.778 177.300 -0.184 0.000 1.266 175 P CA -0.128 62.883 63.100 -0.149 0.000 0.807 175 P CB 0.841 32.487 31.700 -0.089 0.000 1.094 176 N N -2.232 116.413 118.700 -0.091 0.000 2.710 176 N HA -0.280 4.461 4.740 0.000 0.000 0.249 176 N C -1.235 174.261 175.510 -0.023 0.000 1.059 176 N CA 0.706 53.726 53.050 -0.049 0.000 0.720 176 N CB -2.701 35.752 38.487 -0.057 0.000 0.983 176 N HN 0.330 nan 8.380 nan 0.000 0.544 177 F N 0.970 120.854 119.950 -0.110 0.000 2.405 177 F HA 0.361 4.888 4.527 0.000 0.000 0.355 177 F C 0.248 176.186 175.800 0.231 0.000 1.121 177 F CA -1.205 56.810 58.000 0.026 0.000 1.112 177 F CB 0.868 39.926 39.000 0.096 0.000 1.126 177 F HN 0.170 nan 8.300 nan 0.000 0.481 178 D N 9.010 129.181 120.400 -0.383 0.000 2.336 178 D HA 0.190 4.830 4.640 0.000 0.000 0.249 178 D C -1.671 174.541 176.300 -0.146 0.000 1.213 178 D CA -2.528 51.382 54.000 -0.150 0.000 0.870 178 D CB 1.360 42.064 40.800 -0.161 0.000 1.076 178 D HN 0.276 nan 8.370 nan 0.000 0.483 179 P HA -0.069 nan 4.420 nan 0.000 0.222 179 P C 1.258 178.619 177.300 0.102 0.000 1.147 179 P CA 0.698 63.873 63.100 0.124 0.000 0.790 179 P CB 0.176 31.678 31.700 -0.329 0.000 0.780 180 G N 0.744 109.659 108.800 0.192 0.000 2.598 180 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 180 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 180 G C 1.631 176.564 174.900 0.056 0.000 1.131 180 G CA 0.810 46.029 45.100 0.199 0.000 0.785 180 G HN 0.442 nan 8.290 nan 0.000 0.539 181 S N 0.061 115.750 115.700 -0.019 0.000 2.515 181 S HA 0.133 4.603 4.470 0.000 0.000 0.231 181 S C 1.676 176.301 174.600 0.042 0.000 0.987 181 S CA 0.250 58.428 58.200 -0.038 0.000 0.936 181 S CB -0.136 62.961 63.200 -0.172 0.000 0.766 181 S HN 0.261 nan 8.310 nan 0.000 0.528 182 L N 0.998 122.260 121.223 0.064 0.000 2.741 182 L HA 0.472 4.813 4.340 0.000 0.000 0.237 182 L C -0.291 176.600 176.870 0.035 0.000 1.178 182 L CA -0.125 54.762 54.840 0.079 0.000 0.973 182 L CB -0.051 42.028 42.059 0.033 0.000 1.255 182 L HN 0.234 nan 8.230 nan 0.000 0.498 183 L N 1.121 122.364 121.223 0.034 0.000 2.334 183 L HA 0.542 4.882 4.340 0.000 0.000 0.273 183 L C -2.012 174.867 176.870 0.015 0.000 1.013 183 L CA -1.798 53.050 54.840 0.015 0.000 0.816 183 L CB 1.868 43.931 42.059 0.006 0.000 1.278 183 L HN -0.115 nan 8.230 nan 0.000 0.431 184 P HA 0.192 nan 4.420 nan 0.000 0.276 184 P C -0.415 176.886 177.300 0.002 0.000 1.261 184 P CA -0.442 62.665 63.100 0.012 0.000 0.800 184 P CB 1.185 32.892 31.700 0.011 0.000 1.066 185 N N -1.068 117.635 118.700 0.006 0.000 2.142 185 N HA -0.058 4.682 4.740 0.000 0.000 0.186 185 N C 0.677 176.185 175.510 -0.003 0.000 1.023 185 N CA 0.460 53.510 53.050 0.000 0.000 0.852 185 N CB -0.022 38.467 38.487 0.004 0.000 0.998 185 N HN 0.246 nan 8.380 nan 0.000 0.424 186 V N 1.350 121.263 119.914 -0.001 0.000 2.465 186 V HA 0.238 4.358 4.120 0.000 0.000 0.279 186 V C 0.160 176.254 176.094 0.001 0.000 1.045 186 V CA -0.241 62.058 62.300 -0.002 0.000 0.938 186 V CB 1.101 32.917 31.823 -0.012 0.000 0.986 186 V HN 0.127 nan 8.190 nan 0.000 0.467 187 L N 4.843 126.081 121.223 0.025 0.000 2.984 187 L HA 0.412 4.752 4.340 0.000 0.000 0.246 187 L C 0.073 177.024 176.870 0.135 0.000 1.268 187 L CA -0.472 54.398 54.840 0.050 0.000 1.054 187 L CB -0.270 41.805 42.059 0.026 0.000 1.393 187 L HN 0.642 nan 8.230 nan 0.000 0.532 188 D N 1.127 121.551 120.400 0.039 0.000 2.419 188 D HA 0.198 4.838 4.640 0.000 0.000 0.236 188 D C -0.407 175.838 176.300 -0.091 0.000 1.165 188 D CA 0.808 54.777 54.000 -0.052 0.000 0.882 188 D CB 0.571 41.242 40.800 -0.214 0.000 1.201 188 D HN 0.173 nan 8.370 nan 0.000 0.443 189 Y N -2.021 118.158 120.300 -0.201 0.000 2.656 189 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 189 Y C -1.739 174.019 175.900 -0.237 0.000 1.179 189 Y CA -1.481 56.463 58.100 -0.260 0.000 1.050 189 Y CB 0.929 39.331 38.460 -0.097 0.000 1.308 189 Y HN 0.246 nan 8.280 nan 0.000 0.456 190 W N 1.069 122.555 121.300 0.309 0.000 2.627 190 W HA 0.651 5.311 4.660 0.000 0.000 0.339 190 W C -0.750 175.995 176.519 0.376 0.000 1.058 190 W CA -0.776 56.720 57.345 0.252 0.000 1.223 190 W CB 2.327 31.905 29.460 0.197 0.000 1.389 190 W HN 0.740 nan 8.180 nan 0.000 0.541 191 T N 2.924 117.823 114.554 0.575 0.000 2.933 191 T HA 0.654 5.004 4.350 0.000 0.000 0.305 191 T C -1.687 173.269 174.700 0.427 0.000 1.092 191 T CA -0.224 62.134 62.100 0.431 0.000 1.008 191 T CB 1.185 70.261 68.868 0.348 0.000 1.102 191 T HN 0.316 nan 8.240 nan 0.000 0.469 192 Y N 2.147 122.590 120.300 0.239 0.000 2.624 192 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 192 Y C -3.243 172.793 175.900 0.228 0.000 1.155 192 Y CA -2.571 55.648 58.100 0.199 0.000 1.046 192 Y CB 0.766 39.328 38.460 0.170 0.000 1.316 192 Y HN 0.385 nan 8.280 nan 0.000 0.457 193 P HA 0.465 nan 4.420 nan 0.000 0.282 193 P C -0.457 176.960 177.300 0.195 0.000 1.262 193 P CA 0.490 63.653 63.100 0.105 0.000 0.773 193 P CB 1.795 33.579 31.700 0.140 0.000 0.879 194 G N 1.980 110.877 108.800 0.162 0.000 3.003 194 G HA2 0.660 4.620 3.960 0.000 0.000 0.243 194 G HA3 0.660 4.620 3.960 0.000 0.000 0.243 194 G C -0.950 174.138 174.900 0.312 0.000 1.176 194 G CA -0.379 44.940 45.100 0.364 0.000 0.812 194 G HN 0.650 nan 8.290 nan 0.000 0.584 195 S N -1.565 114.402 115.700 0.444 0.000 2.720 195 S HA 0.716 5.186 4.470 0.000 0.000 0.287 195 S C -0.661 174.182 174.600 0.406 0.000 1.168 195 S CA -0.758 57.617 58.200 0.292 0.000 0.832 195 S CB 1.032 64.341 63.200 0.182 0.000 1.166 195 S HN 0.608 nan 8.310 nan 0.000 0.493 196 L N 1.579 122.929 121.223 0.211 0.000 2.461 196 L HA 0.274 4.615 4.340 0.000 0.000 0.272 196 L C 1.713 178.719 176.870 0.226 0.000 1.197 196 L CA 0.030 55.006 54.840 0.227 0.000 0.836 196 L CB 0.756 42.867 42.059 0.086 0.000 1.105 196 L HN 1.083 nan 8.230 nan 0.000 0.477 197 T N -3.282 111.458 114.554 0.311 0.000 3.169 197 T HA 0.059 4.409 4.350 0.000 0.000 0.250 197 T C 0.515 175.331 174.700 0.193 0.000 1.111 197 T CA 0.109 62.361 62.100 0.253 0.000 1.010 197 T CB -0.456 68.549 68.868 0.228 0.000 0.984 197 T HN 0.728 nan 8.240 nan 0.000 0.537 198 T N -1.243 113.254 114.554 -0.095 0.000 2.906 198 T HA 0.636 4.986 4.350 0.000 0.000 0.295 198 T C -3.407 170.641 174.700 -1.085 0.000 1.061 198 T CA -2.475 59.192 62.100 -0.721 0.000 1.000 198 T CB 1.897 70.438 68.868 -0.546 0.000 1.103 198 T HN -0.233 nan 8.240 nan 0.000 0.486 199 P HA 0.142 nan 4.420 nan 0.000 0.266 199 P C -1.563 175.039 177.300 -1.163 0.000 1.193 199 P CA -1.135 60.809 63.100 -1.927 0.000 0.770 199 P CB 0.102 29.897 31.700 -3.174 0.000 0.836 200 P HA -0.008 nan 4.420 nan 0.000 0.239 200 P C 0.184 177.248 177.300 -0.393 0.000 1.184 200 P CA 0.461 63.209 63.100 -0.586 0.000 0.760 200 P CB -0.149 31.455 31.700 -0.160 0.000 0.884 201 L N -2.643 118.339 121.223 -0.402 0.000 3.737 201 L HA -0.200 4.140 4.340 0.000 0.000 0.418 201 L C 0.354 177.190 176.870 -0.057 0.000 1.216 201 L CA 0.031 54.761 54.840 -0.184 0.000 0.915 201 L CB -2.300 39.669 42.059 -0.150 0.000 1.834 201 L HN 0.087 nan 8.230 nan 0.000 0.943 202 L N 0.807 121.992 121.223 -0.062 0.000 2.453 202 L HA 0.044 4.384 4.340 0.000 0.000 0.272 202 L C 1.222 178.094 176.870 0.003 0.000 1.182 202 L CA 0.323 55.142 54.840 -0.034 0.000 0.858 202 L CB 0.281 42.295 42.059 -0.074 0.000 1.120 202 L HN 0.178 nan 8.230 nan 0.000 0.474 203 E N 1.992 122.202 120.200 0.016 0.000 1.979 203 E HA 0.061 4.411 4.350 0.000 0.000 0.285 203 E C 0.069 176.678 176.600 0.015 0.000 1.188 203 E CA -0.084 56.344 56.400 0.046 0.000 1.214 203 E CB 0.163 29.900 29.700 0.062 0.000 1.210 203 E HN 0.637 nan 8.360 nan 0.000 0.477 204 S N -0.835 114.858 115.700 -0.011 0.000 2.937 204 S HA 0.156 4.626 4.470 0.000 0.000 0.252 204 S C 0.181 174.755 174.600 -0.044 0.000 1.022 204 S CA -0.495 57.683 58.200 -0.036 0.000 1.079 204 S CB 0.458 63.599 63.200 -0.097 0.000 1.035 204 S HN 0.063 nan 8.310 nan 0.000 0.594 205 V N 2.468 122.343 119.914 -0.066 0.000 2.394 205 V HA 0.449 4.569 4.120 0.000 0.000 0.282 205 V C -0.006 175.942 176.094 -0.243 0.000 1.031 205 V CA -0.288 61.882 62.300 -0.217 0.000 0.881 205 V CB 1.351 32.911 31.823 -0.438 0.000 0.982 205 V HN 0.367 nan 8.190 nan 0.000 0.451 206 T N 5.102 119.488 114.554 -0.280 0.000 2.747 206 T HA 0.254 4.604 4.350 0.000 0.000 0.301 206 T C -0.383 174.089 174.700 -0.381 0.000 0.952 206 T CA -0.049 61.903 62.100 -0.247 0.000 0.983 206 T CB -0.073 68.653 68.868 -0.237 0.000 0.930 206 T HN 0.570 nan 8.240 nan 0.000 0.494 207 W N 3.658 124.732 121.300 -0.377 0.000 2.238 207 W HA 0.486 5.146 4.660 0.000 0.000 0.321 207 W C 0.189 176.552 176.519 -0.260 0.000 1.293 207 W CA -0.665 56.445 57.345 -0.390 0.000 1.204 207 W CB 0.447 29.483 29.460 -0.706 0.000 1.167 207 W HN 0.476 nan 8.180 nan 0.000 0.553 208 I N 5.487 126.080 120.570 0.038 0.000 2.563 208 I HA 0.103 4.273 4.170 0.000 0.000 0.276 208 I C -0.639 175.525 176.117 0.078 0.000 1.074 208 I CA -0.770 60.509 61.300 -0.035 0.000 1.124 208 I CB 0.790 38.590 38.000 -0.332 0.000 1.225 208 I HN 0.037 nan 8.210 nan 0.000 0.482 209 V N 7.471 127.498 119.914 0.188 0.000 2.364 209 V HA 0.447 4.567 4.120 0.000 0.000 0.272 209 V C 0.142 176.322 176.094 0.144 0.000 1.036 209 V CA -0.345 62.014 62.300 0.098 0.000 0.880 209 V CB 1.016 32.833 31.823 -0.011 0.000 0.991 209 V HN 0.485 nan 8.190 nan 0.000 0.460 210 L N 6.814 128.032 121.223 -0.009 0.000 2.456 210 L HA 0.291 4.631 4.340 0.000 0.000 0.272 210 L C 1.468 178.312 176.870 -0.044 0.000 1.189 210 L CA -0.026 54.795 54.840 -0.032 0.000 0.846 210 L CB 0.328 42.358 42.059 -0.048 0.000 1.111 210 L HN 0.708 nan 8.230 nan 0.000 0.475 211 K N 1.090 121.335 120.400 -0.258 0.000 2.167 211 K HA 0.014 4.334 4.320 0.000 0.000 0.203 211 K C 0.031 176.651 176.600 0.033 0.000 1.052 211 K CA 0.623 56.704 56.287 -0.344 0.000 0.956 211 K CB 0.194 32.256 32.500 -0.731 0.000 0.735 211 K HN 0.531 nan 8.250 nan 0.000 0.451 212 E N 2.505 122.703 120.200 -0.004 0.000 2.167 212 E HA 0.169 4.519 4.350 0.000 0.000 0.284 212 E C -2.286 174.345 176.600 0.051 0.000 1.016 212 E CA -2.077 54.347 56.400 0.039 0.000 0.817 212 E CB 1.188 30.894 29.700 0.010 0.000 1.080 212 E HN 0.116 nan 8.360 nan 0.000 0.397 213 P HA 0.306 nan 4.420 nan 0.000 0.279 213 P C 0.087 177.413 177.300 0.043 0.000 1.276 213 P CA -0.465 62.646 63.100 0.019 0.000 0.801 213 P CB 1.006 32.645 31.700 -0.103 0.000 1.127 214 I N -3.124 117.479 120.570 0.056 0.000 2.863 214 I HA 0.598 4.768 4.170 0.000 0.000 0.311 214 I C 0.168 176.341 176.117 0.093 0.000 1.026 214 I CA -0.988 60.357 61.300 0.075 0.000 1.077 214 I CB 1.847 39.900 38.000 0.088 0.000 1.262 214 I HN 0.160 nan 8.210 nan 0.000 0.461 215 S N 1.881 117.638 115.700 0.095 0.000 2.652 215 S HA 0.788 5.258 4.470 0.000 0.000 0.270 215 S C -0.562 174.104 174.600 0.110 0.000 1.243 215 S CA -0.405 57.854 58.200 0.098 0.000 0.999 215 S CB 1.099 64.349 63.200 0.082 0.000 0.973 215 S HN 0.516 nan 8.310 nan 0.000 0.544 216 V N 2.315 122.290 119.914 0.102 0.000 2.924 216 V HA 0.401 4.521 4.120 0.000 0.000 0.300 216 V C -0.371 175.772 176.094 0.081 0.000 1.227 216 V CA -1.007 61.355 62.300 0.103 0.000 0.954 216 V CB 1.876 33.763 31.823 0.107 0.000 1.055 216 V HN 0.994 nan 8.190 nan 0.000 0.429 217 S N 1.549 117.292 115.700 0.072 0.000 2.632 217 S HA 0.369 4.839 4.470 0.000 0.000 0.271 217 S C 1.356 175.987 174.600 0.051 0.000 1.260 217 S CA 0.355 58.587 58.200 0.054 0.000 1.010 217 S CB 1.660 64.885 63.200 0.042 0.000 0.965 217 S HN 0.994 nan 8.310 nan 0.000 0.534 218 S N 0.936 116.660 115.700 0.040 0.000 2.383 218 S HA -0.183 4.287 4.470 0.000 0.000 0.229 218 S C 1.743 176.361 174.600 0.031 0.000 1.030 218 S CA 1.679 59.900 58.200 0.036 0.000 1.002 218 S CB -0.672 62.545 63.200 0.029 0.000 0.829 218 S HN 0.763 nan 8.310 nan 0.000 0.467 219 Q N 0.941 120.755 119.800 0.024 0.000 2.119 219 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 219 Q C 2.344 178.346 176.000 0.003 0.000 0.972 219 Q CA 1.491 57.300 55.803 0.010 0.000 0.847 219 Q CB -0.340 28.401 28.738 0.004 0.000 0.903 219 Q HN 0.653 nan 8.270 nan 0.000 0.433 220 Q N -0.882 118.931 119.800 0.021 0.000 2.119 220 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 220 Q C 1.739 177.785 176.000 0.077 0.000 0.972 220 Q CA 0.855 56.668 55.803 0.018 0.000 0.847 220 Q CB -0.010 28.762 28.738 0.058 0.000 0.903 220 Q HN 0.358 nan 8.270 nan 0.000 0.433 221 M N 0.285 119.951 119.600 0.109 0.000 2.213 221 M HA -0.123 4.357 4.480 0.000 0.000 0.263 221 M C 2.038 178.381 176.300 0.071 0.000 1.062 221 M CA 1.305 56.684 55.300 0.132 0.000 1.105 221 M CB -0.759 31.872 32.600 0.051 0.000 1.385 221 M HN 0.260 nan 8.290 nan 0.000 0.417 222 L N -0.686 120.553 121.223 0.025 0.000 2.131 222 L HA -0.221 4.120 4.340 0.000 0.000 0.210 222 L C 2.619 179.457 176.870 -0.054 0.000 1.092 222 L CA 0.918 55.758 54.840 -0.000 0.000 0.759 222 L CB -0.752 41.304 42.059 -0.006 0.000 0.903 222 L HN 0.208 nan 8.230 nan 0.000 0.435 223 K N 0.219 120.552 120.400 -0.111 0.000 2.057 223 K HA -0.150 4.170 4.320 0.000 0.000 0.207 223 K C 2.061 178.440 176.600 -0.368 0.000 1.049 223 K CA 1.658 57.797 56.287 -0.247 0.000 0.931 223 K CB -0.389 31.907 32.500 -0.340 0.000 0.714 223 K HN 0.176 nan 8.250 nan 0.000 0.440 224 F N 1.009 120.670 119.950 -0.482 0.000 2.171 224 F HA -0.127 4.401 4.527 0.000 0.000 0.300 224 F C 2.063 177.523 175.800 -0.567 0.000 1.090 224 F CA 1.204 58.688 58.000 -0.859 0.000 1.293 224 F CB -0.124 37.910 39.000 -1.610 0.000 1.013 224 F HN -0.030 nan 8.300 nan 0.000 0.486 225 R N -0.977 119.467 120.500 -0.092 0.000 2.328 225 R HA -0.018 4.322 4.340 0.000 0.000 0.200 225 R C 1.678 178.010 176.300 0.053 0.000 0.983 225 R CA 0.813 56.994 56.100 0.135 0.000 1.062 225 R CB -0.481 29.917 30.300 0.163 0.000 0.956 225 R HN 0.100 nan 8.270 nan 0.000 0.479 226 T N 0.099 114.630 114.554 -0.039 0.000 3.081 226 T HA 0.222 4.572 4.350 0.000 0.000 0.250 226 T C 0.649 175.313 174.700 -0.060 0.000 1.100 226 T CA -0.074 61.993 62.100 -0.055 0.000 1.038 226 T CB 0.164 68.972 68.868 -0.101 0.000 0.962 226 T HN 0.038 nan 8.240 nan 0.000 0.516 227 L N 1.883 123.078 121.223 -0.045 0.000 2.476 227 L HA 0.362 4.702 4.340 0.000 0.000 0.255 227 L C -0.033 176.794 176.870 -0.072 0.000 1.218 227 L CA -0.571 54.241 54.840 -0.046 0.000 0.819 227 L CB 0.298 42.380 42.059 0.038 0.000 1.119 227 L HN 0.090 nan 8.230 nan 0.000 0.485 228 N N -0.584 118.071 118.700 -0.076 0.000 2.342 228 N HA 0.288 5.029 4.740 0.000 0.000 0.293 228 N C 0.031 175.513 175.510 -0.047 0.000 1.026 228 N CA -0.485 52.528 53.050 -0.062 0.000 0.857 228 N CB 1.278 39.758 38.487 -0.011 0.000 1.256 228 N HN 0.307 nan 8.380 nan 0.000 0.484 229 F N 0.121 120.083 119.950 0.021 0.000 2.259 229 F HA -0.008 4.519 4.527 0.000 0.000 0.298 229 F C 1.444 177.196 175.800 -0.079 0.000 1.088 229 F CA 0.440 58.419 58.000 -0.035 0.000 1.358 229 F CB -0.226 38.749 39.000 -0.042 0.000 1.040 229 F HN 0.490 nan 8.300 nan 0.000 0.505 230 N N 1.286 120.073 118.700 0.145 0.000 2.467 230 N HA 0.310 5.050 4.740 0.000 0.000 0.262 230 N C -0.354 175.172 175.510 0.026 0.000 1.234 230 N CA -0.012 53.073 53.050 0.058 0.000 0.952 230 N CB 1.225 39.745 38.487 0.053 0.000 1.158 230 N HN 0.010 nan 8.380 nan 0.000 0.463 231 A N 0.313 123.140 122.820 0.012 0.000 2.304 231 A HA 0.209 4.529 4.320 0.000 0.000 0.301 231 A C 0.270 177.858 177.584 0.008 0.000 1.132 231 A CA -0.701 51.340 52.037 0.007 0.000 0.819 231 A CB 0.116 19.119 19.000 0.005 0.000 1.094 231 A HN 0.840 nan 8.150 nan 0.000 0.492 232 E N 0.264 120.466 120.200 0.004 0.000 2.502 232 E HA 0.290 4.640 4.350 0.000 0.000 0.261 232 E C 1.243 177.846 176.600 0.005 0.000 0.974 232 E CA 1.381 57.782 56.400 0.002 0.000 0.936 232 E CB 0.073 29.772 29.700 -0.002 0.000 0.926 232 E HN 1.394 nan 8.360 nan 0.000 0.459 233 G N 3.570 112.373 108.800 0.005 0.000 2.232 233 G HA2 -0.245 3.716 3.960 0.000 0.000 0.226 233 G HA3 -0.245 3.716 3.960 0.000 0.000 0.226 233 G C 0.094 175.000 174.900 0.009 0.000 0.996 233 G CA 0.181 45.285 45.100 0.006 0.000 0.626 233 G HN 0.577 nan 8.290 nan 0.000 0.509 234 E N 0.947 121.154 120.200 0.011 0.000 2.254 234 E HA 0.513 4.863 4.350 0.000 0.000 0.261 234 E C -2.455 174.156 176.600 0.017 0.000 1.051 234 E CA -2.020 54.389 56.400 0.014 0.000 0.902 234 E CB 1.037 30.745 29.700 0.014 0.000 1.168 234 E HN 0.090 nan 8.360 nan 0.000 0.423 235 P HA -0.040 nan 4.420 nan 0.000 0.268 235 P C -0.811 176.508 177.300 0.032 0.000 1.204 235 P CA 0.234 63.348 63.100 0.023 0.000 0.768 235 P CB 0.400 32.114 31.700 0.023 0.000 0.842 236 E N 2.150 122.368 120.200 0.031 0.000 2.414 236 E HA 0.155 4.505 4.350 0.000 0.000 0.263 236 E C -1.077 175.560 176.600 0.061 0.000 1.000 236 E CA -0.101 56.322 56.400 0.039 0.000 0.914 236 E CB 0.188 29.905 29.700 0.028 0.000 0.948 236 E HN 0.191 nan 8.360 nan 0.000 0.444 237 L N 6.166 127.443 121.223 0.090 0.000 2.504 237 L HA 0.318 4.659 4.340 0.000 0.000 0.265 237 L C -1.317 175.652 176.870 0.165 0.000 0.975 237 L CA -0.262 54.672 54.840 0.157 0.000 0.864 237 L CB 1.276 43.462 42.059 0.211 0.000 1.212 237 L HN 0.564 nan 8.230 nan 0.000 0.416 238 L N 4.219 125.514 121.223 0.119 0.000 2.426 238 L HA 0.287 4.627 4.340 0.000 0.000 0.271 238 L C 0.816 177.644 176.870 -0.069 0.000 1.169 238 L CA 0.156 55.016 54.840 0.034 0.000 0.836 238 L CB 0.771 42.866 42.059 0.060 0.000 1.112 238 L HN 0.701 nan 8.230 nan 0.000 0.465 239 M N 3.794 123.200 119.600 -0.323 0.000 3.422 239 M HA 0.116 4.596 4.480 0.000 0.000 0.248 239 M C 0.770 177.107 176.300 0.063 0.000 1.433 239 M CA -0.019 54.861 55.300 -0.700 0.000 1.592 239 M CB -0.081 32.223 32.600 -0.492 0.000 1.078 239 M HN 0.630 nan 8.290 nan 0.000 0.578 240 L N 1.323 122.645 121.223 0.164 0.000 2.179 240 L HA 0.224 4.564 4.340 0.000 0.000 0.208 240 L C 0.829 177.876 176.870 0.295 0.000 1.096 240 L CA 0.050 55.060 54.840 0.284 0.000 0.779 240 L CB -0.244 41.951 42.059 0.226 0.000 0.922 240 L HN 0.606 nan 8.230 nan 0.000 0.443 241 A N 0.612 123.528 122.820 0.160 0.000 2.517 241 A HA 0.567 4.887 4.320 0.000 0.000 0.297 241 A C -1.014 176.437 177.584 -0.223 0.000 1.050 241 A CA -0.582 51.481 52.037 0.043 0.000 0.694 241 A CB 0.917 20.021 19.000 0.173 0.000 1.277 241 A HN 0.246 nan 8.150 nan 0.000 0.400 242 N N 0.839 119.228 118.700 -0.519 0.000 2.545 242 N HA 0.133 4.873 4.740 0.000 0.000 0.283 242 N C -0.721 174.447 175.510 -0.571 0.000 1.596 242 N CA -0.347 51.976 53.050 -1.213 0.000 0.862 242 N CB 0.012 37.948 38.487 -0.918 0.000 1.422 242 N HN 0.767 nan 8.380 nan 0.000 0.489 243 W N 0.214 121.377 121.300 -0.228 0.000 2.551 243 W HA 0.610 5.270 4.660 0.000 0.000 0.330 243 W C -0.409 176.228 176.519 0.196 0.000 1.063 243 W CA -0.944 56.455 57.345 0.090 0.000 1.222 243 W CB 0.751 30.241 29.460 0.050 0.000 1.349 243 W HN -0.121 nan 8.180 nan 0.000 0.536 244 R N 4.947 125.647 120.500 0.333 0.000 2.349 244 R HA 0.356 4.696 4.340 0.000 0.000 0.299 244 R C -2.031 174.354 176.300 0.143 0.000 1.027 244 R CA -1.464 54.690 56.100 0.091 0.000 0.958 244 R CB 1.319 31.705 30.300 0.144 0.000 1.047 244 R HN 0.227 nan 8.270 nan 0.000 0.468 245 P HA 0.060 nan 4.420 nan 0.000 0.274 245 P C -0.960 176.374 177.300 0.057 0.000 1.256 245 P CA -0.327 62.872 63.100 0.165 0.000 0.795 245 P CB 0.561 32.271 31.700 0.017 0.000 1.038 246 A N 1.650 124.502 122.820 0.054 0.000 2.540 246 A HA 0.090 4.410 4.320 0.000 0.000 0.239 246 A C 0.506 178.060 177.584 -0.051 0.000 1.061 246 A CA 0.261 52.278 52.037 -0.034 0.000 0.758 246 A CB -0.494 18.483 19.000 -0.039 0.000 0.991 246 A HN 0.426 nan 8.150 nan 0.000 0.502 247 Q N 1.109 120.867 119.800 -0.069 0.000 2.248 247 Q HA 0.438 4.778 4.340 0.000 0.000 0.263 247 Q C -2.540 173.426 176.000 -0.056 0.000 1.007 247 Q CA -2.205 53.567 55.803 -0.052 0.000 0.877 247 Q CB 0.382 29.105 28.738 -0.026 0.000 1.315 247 Q HN 0.458 nan 8.270 nan 0.000 0.454 248 P HA -0.077 nan 4.420 nan 0.000 0.260 248 P C 0.584 177.860 177.300 -0.040 0.000 1.185 248 P CA 0.080 63.156 63.100 -0.040 0.000 0.763 248 P CB 0.375 32.059 31.700 -0.027 0.000 0.776 249 L N 4.784 125.970 121.223 -0.061 0.000 2.056 249 L HA -0.146 4.195 4.340 0.000 0.000 0.207 249 L C 1.156 178.014 176.870 -0.021 0.000 1.078 249 L CA 1.737 56.534 54.840 -0.071 0.000 0.749 249 L CB -0.752 41.249 42.059 -0.096 0.000 0.901 249 L HN 0.433 nan 8.230 nan 0.000 0.433 250 K N -1.188 119.202 120.400 -0.016 0.000 1.941 250 K HA -0.357 3.963 4.320 0.000 0.000 0.187 250 K C 0.559 177.164 176.600 0.009 0.000 1.490 250 K CA 1.797 58.084 56.287 0.001 0.000 0.446 250 K CB -1.406 31.103 32.500 0.016 0.000 0.688 250 K HN 0.415 nan 8.250 nan 0.000 0.803 251 N N 1.888 120.602 118.700 0.024 0.000 2.466 251 N HA 0.053 4.793 4.740 0.000 0.000 0.251 251 N C -0.500 175.038 175.510 0.046 0.000 1.164 251 N CA -0.133 52.935 53.050 0.030 0.000 0.888 251 N CB 0.156 38.662 38.487 0.031 0.000 1.177 251 N HN 0.126 nan 8.380 nan 0.000 0.498 252 R N 0.754 121.283 120.500 0.047 0.000 2.598 252 R HA 0.275 4.616 4.340 0.000 0.000 0.279 252 R C -0.302 176.036 176.300 0.064 0.000 0.984 252 R CA -0.485 55.662 56.100 0.079 0.000 0.999 252 R CB 1.522 31.893 30.300 0.117 0.000 1.114 252 R HN 0.166 nan 8.270 nan 0.000 0.493 253 Q N 2.012 121.873 119.800 0.102 0.000 2.316 253 Q HA 0.339 4.679 4.340 0.000 0.000 0.264 253 Q C -1.374 174.714 176.000 0.148 0.000 0.987 253 Q CA -0.679 55.182 55.803 0.096 0.000 0.852 253 Q CB 1.913 30.706 28.738 0.093 0.000 1.287 253 Q HN 0.352 nan 8.270 nan 0.000 0.448 254 V N 4.942 124.925 119.914 0.114 0.000 2.370 254 V HA 0.460 4.580 4.120 0.000 0.000 0.279 254 V C -0.052 176.161 176.094 0.200 0.000 1.029 254 V CA -0.464 61.943 62.300 0.178 0.000 0.870 254 V CB 1.258 33.121 31.823 0.067 0.000 0.984 254 V HN 0.763 nan 8.190 nan 0.000 0.451 255 R N 2.595 123.250 120.500 0.258 0.000 2.668 255 R HA 0.772 5.112 4.340 0.000 0.000 0.279 255 R C 0.122 176.583 176.300 0.269 0.000 0.976 255 R CA -0.535 55.698 56.100 0.222 0.000 0.978 255 R CB 2.005 32.419 30.300 0.189 0.000 1.133 255 R HN 0.860 nan 8.270 nan 0.000 0.484 256 G N 1.317 110.219 108.800 0.170 0.000 2.566 256 G HA2 0.547 4.508 3.960 0.000 0.000 0.311 256 G HA3 0.547 4.508 3.960 0.000 0.000 0.311 256 G C -1.830 172.984 174.900 -0.143 0.000 1.322 256 G CA -0.376 44.754 45.100 0.051 0.000 0.969 256 G HN 0.415 nan 8.290 nan 0.000 0.490 257 F N 3.299 122.884 119.950 -0.608 0.000 2.520 257 F HA 0.609 5.136 4.527 0.001 0.000 0.322 257 F C -2.080 173.416 175.800 -0.508 0.000 1.103 257 F CA -2.730 54.901 58.000 -0.616 0.000 0.926 257 F CB 3.278 41.677 39.000 -1.002 0.000 1.154 257 F HN 0.267 nan 8.300 nan 0.000 0.453 258 P HA -0.007 nan 4.420 nan 0.000 0.237 258 P C -1.294 175.651 177.300 -0.591 0.000 1.178 258 P CA 0.972 63.226 63.100 -1.410 0.000 0.766 258 P CB 0.044 31.101 31.700 -1.071 0.000 0.876 259 K N 0.000 120.176 120.400 -0.373 0.000 2.780 259 K HA 0.000 4.320 4.320 0.000 0.000 0.191 259 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 259 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543