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 1t41_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N -0.143 115.556 115.700 -0.000 0.000 2.524 2 S HA 0.250 4.839 4.470 0.199 0.000 0.216 2 S C 0.706 175.318 174.600 0.020 0.000 0.987 2 S CA 0.447 58.654 58.200 0.013 0.000 0.909 2 S CB -0.070 63.031 63.200 -0.165 0.000 0.781 2 S HN 0.699 nan 8.310 nan 0.000 0.521 3 R N -0.270 120.225 120.500 -0.008 0.000 2.888 3 R HA 0.692 5.151 4.340 0.199 0.000 0.266 3 R C -1.248 175.028 176.300 -0.041 0.000 1.020 3 R CA -0.774 55.307 56.100 -0.033 0.000 0.963 3 R CB 1.543 31.820 30.300 -0.039 0.000 1.197 3 R HN 0.220 nan 8.270 nan 0.000 0.481 4 I N 1.875 122.402 120.570 -0.071 0.000 2.509 4 I HA 0.215 4.505 4.170 0.199 0.000 0.293 4 I C -0.719 175.360 176.117 -0.063 0.000 1.020 4 I CA -1.175 60.088 61.300 -0.062 0.000 1.088 4 I CB 2.033 39.993 38.000 -0.066 0.000 1.267 4 I HN 0.277 nan 8.210 nan 0.000 0.430 5 L N 7.332 128.533 121.223 -0.037 0.000 2.360 5 L HA 0.335 4.795 4.340 0.199 0.000 0.276 5 L C -0.548 176.314 176.870 -0.014 0.000 1.121 5 L CA 0.500 55.329 54.840 -0.019 0.000 0.845 5 L CB 0.195 42.248 42.059 -0.011 0.000 1.143 5 L HN 0.395 nan 8.230 nan 0.000 0.452 6 L N 4.495 125.721 121.223 0.006 0.000 2.416 6 L HA 0.348 4.808 4.340 0.199 0.000 0.262 6 L C 1.262 178.154 176.870 0.037 0.000 1.093 6 L CA -0.443 54.412 54.840 0.026 0.000 0.801 6 L CB 0.771 42.868 42.059 0.063 0.000 1.191 6 L HN 0.759 nan 8.230 nan 0.000 0.459 7 N N 0.042 118.770 118.700 0.045 0.000 2.485 7 N HA -0.110 4.749 4.740 0.199 0.000 0.199 7 N C 0.261 175.816 175.510 0.076 0.000 1.236 7 N CA 0.110 53.192 53.050 0.053 0.000 0.852 7 N CB -0.215 38.301 38.487 0.048 0.000 1.018 7 N HN 0.648 nan 8.380 nan 0.000 0.457 8 N N -0.456 118.290 118.700 0.075 0.000 2.184 8 N HA 0.122 4.981 4.740 0.199 0.000 0.206 8 N C 1.114 176.655 175.510 0.053 0.000 1.151 8 N CA 0.378 53.472 53.050 0.073 0.000 0.878 8 N CB 0.314 38.837 38.487 0.060 0.000 1.014 8 N HN 0.286 nan 8.380 nan 0.000 0.512 9 G N -0.751 108.077 108.800 0.047 0.000 2.176 9 G HA2 -0.184 3.895 3.960 0.199 0.000 0.253 9 G HA3 -0.184 3.895 3.960 0.199 0.000 0.253 9 G C 0.255 175.180 174.900 0.042 0.000 0.979 9 G CA 0.199 45.321 45.100 0.035 0.000 0.641 9 G HN 0.816 nan 8.290 nan 0.000 0.530 10 A N -0.136 122.723 122.820 0.066 0.000 2.286 10 A HA 0.736 5.176 4.320 0.199 0.000 0.286 10 A C 0.345 177.982 177.584 0.089 0.000 1.097 10 A CA 0.017 52.115 52.037 0.102 0.000 0.821 10 A CB 0.599 19.701 19.000 0.171 0.000 1.076 10 A HN 0.356 nan 8.150 nan 0.000 0.490 11 K N 0.993 121.445 120.400 0.087 0.000 2.274 11 K HA 0.451 4.890 4.320 0.199 0.000 0.262 11 K C -0.889 175.662 176.600 -0.081 0.000 0.961 11 K CA -0.059 56.233 56.287 0.008 0.000 0.833 11 K CB 1.847 34.353 32.500 0.011 0.000 1.102 11 K HN 0.767 nan 8.250 nan 0.000 0.436 12 M N 4.898 124.319 119.600 -0.298 0.000 2.149 12 M HA 0.337 4.936 4.480 0.199 0.000 0.342 12 M C -2.519 173.522 176.300 -0.431 0.000 1.068 12 M CA -2.054 52.759 55.300 -0.811 0.000 0.991 12 M CB 1.404 33.457 32.600 -0.912 0.000 1.596 12 M HN 0.205 nan 8.290 nan 0.000 0.439 13 P HA 0.024 nan 4.420 nan 0.000 0.268 13 P C 0.465 177.817 177.300 0.087 0.000 1.204 13 P CA 0.106 63.201 63.100 -0.008 0.000 0.768 13 P CB 0.192 31.980 31.700 0.147 0.000 0.842 14 I N 1.143 121.773 120.570 0.101 0.000 3.111 14 I HA 0.124 4.413 4.170 0.199 0.000 0.272 14 I C 0.203 176.397 176.117 0.128 0.000 1.268 14 I CA 0.970 62.326 61.300 0.094 0.000 1.467 14 I CB -0.039 37.989 38.000 0.046 0.000 1.087 14 I HN 0.148 nan 8.210 nan 0.000 0.467 15 L N 2.238 123.576 121.223 0.191 0.000 2.372 15 L HA 0.772 5.231 4.340 0.199 0.000 0.274 15 L C -0.094 176.898 176.870 0.203 0.000 0.988 15 L CA -0.491 54.437 54.840 0.147 0.000 0.833 15 L CB 1.337 43.441 42.059 0.074 0.000 1.236 15 L HN 0.181 nan 8.230 nan 0.000 0.410 16 G N 3.527 112.336 108.800 0.015 0.000 2.600 16 G HA2 0.535 4.614 3.960 0.199 0.000 0.303 16 G HA3 0.535 4.614 3.960 0.199 0.000 0.303 16 G C -1.833 173.147 174.900 0.135 0.000 1.253 16 G CA -0.733 44.269 45.100 -0.165 0.000 0.974 16 G HN 0.426 nan 8.290 nan 0.000 0.483 17 L N 1.356 122.640 121.223 0.101 0.000 2.264 17 L HA 0.682 5.141 4.340 0.199 0.000 0.289 17 L C 0.822 177.696 176.870 0.007 0.000 1.044 17 L CA -0.248 54.586 54.840 -0.009 0.000 0.807 17 L CB 0.782 42.680 42.059 -0.269 0.000 1.192 17 L HN 0.615 nan 8.230 nan 0.000 0.425 18 G N 2.013 110.839 108.800 0.042 0.000 2.503 18 G HA2 0.416 4.495 3.960 0.199 0.000 0.257 18 G HA3 0.416 4.495 3.960 0.199 0.000 0.257 18 G C 0.424 175.357 174.900 0.055 0.000 1.214 18 G CA 0.307 45.456 45.100 0.081 0.000 0.839 18 G HN 0.807 nan 8.290 nan 0.000 0.559 19 T N -2.887 111.726 114.554 0.098 0.000 3.087 19 T HA 0.059 4.528 4.350 0.199 0.000 0.283 19 T C 0.051 174.734 174.700 -0.029 0.000 0.956 19 T CA -0.518 61.627 62.100 0.075 0.000 0.894 19 T CB -0.130 68.840 68.868 0.170 0.000 1.160 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 4.215 125.188 121.300 -0.544 0.000 2.308 20 W HA 0.428 5.208 4.660 0.200 0.000 0.324 20 W C 0.361 176.665 176.519 -0.359 0.000 1.387 20 W CA -0.384 56.438 57.345 -0.871 0.000 1.250 20 W CB 0.100 28.934 29.460 -1.043 0.000 1.257 20 W HN 0.439 nan 8.180 nan 0.000 0.554 21 K N 2.476 122.557 120.400 -0.531 0.000 3.339 21 K HA -0.187 4.253 4.320 0.199 0.000 0.299 21 K C -0.032 176.403 176.600 -0.276 0.000 1.270 21 K CA 0.865 56.834 56.287 -0.530 0.000 0.875 21 K CB -2.081 29.891 32.500 -0.881 0.000 1.298 21 K HN 0.332 nan 8.250 nan 0.000 0.485 22 S N 2.094 117.701 115.700 -0.155 0.000 2.409 22 S HA 0.268 4.857 4.470 0.199 0.000 0.308 22 S C -2.160 172.411 174.600 -0.048 0.000 1.080 22 S CA -1.079 57.069 58.200 -0.088 0.000 1.081 22 S CB 0.723 63.894 63.200 -0.049 0.000 1.009 22 S HN 0.010 nan 8.310 nan 0.000 0.502 23 P HA 0.137 nan 4.420 nan 0.000 0.268 23 P C -1.919 175.378 177.300 -0.006 0.000 1.205 23 P CA -1.223 61.861 63.100 -0.028 0.000 0.771 23 P CB 0.132 31.810 31.700 -0.037 0.000 0.858 24 P HA -0.191 nan 4.420 nan 0.000 0.216 24 P C 1.427 178.731 177.300 0.008 0.000 1.154 24 P CA 2.074 65.185 63.100 0.019 0.000 0.865 24 P CB -0.374 31.342 31.700 0.027 0.000 0.789 25 G N -1.416 107.385 108.800 0.001 0.000 2.744 25 G HA2 -0.169 3.910 3.960 0.199 0.000 0.211 25 G HA3 -0.169 3.910 3.960 0.199 0.000 0.211 25 G C 1.447 176.341 174.900 -0.009 0.000 1.143 25 G CA 0.283 45.381 45.100 -0.003 0.000 0.788 25 G HN 0.315 nan 8.290 nan 0.000 0.534 26 Q N -1.090 118.701 119.800 -0.014 0.000 2.288 26 Q HA 0.194 4.653 4.340 0.199 0.000 0.256 26 Q C 2.181 178.167 176.000 -0.022 0.000 0.835 26 Q CA -0.082 55.709 55.803 -0.021 0.000 0.958 26 Q CB 0.722 29.442 28.738 -0.030 0.000 1.125 26 Q HN 0.281 nan 8.270 nan 0.000 0.513 27 V N 0.564 120.468 119.914 -0.016 0.000 2.719 27 V HA -0.161 4.079 4.120 0.199 0.000 0.252 27 V C 1.806 177.890 176.094 -0.017 0.000 1.065 27 V CA 2.041 64.331 62.300 -0.017 0.000 1.086 27 V CB -0.093 31.730 31.823 0.000 0.000 0.700 27 V HN 0.361 nan 8.190 nan 0.000 0.467 28 T N 0.136 114.683 114.554 -0.010 0.000 2.708 28 T HA -0.213 4.256 4.350 0.199 0.000 0.266 28 T C 1.789 176.477 174.700 -0.020 0.000 1.037 28 T CA 1.965 64.058 62.100 -0.011 0.000 1.146 28 T CB -0.227 68.638 68.868 -0.005 0.000 0.865 28 T HN 0.563 nan 8.240 nan 0.000 0.435 29 E N 1.403 121.591 120.200 -0.021 0.000 2.110 29 E HA -0.027 4.442 4.350 0.199 0.000 0.193 29 E C 2.199 178.777 176.600 -0.037 0.000 0.988 29 E CA 1.281 57.666 56.400 -0.024 0.000 0.804 29 E CB -0.590 29.098 29.700 -0.020 0.000 0.745 29 E HN 0.432 nan 8.360 nan 0.000 0.458 30 A N -0.006 122.786 122.820 -0.046 0.000 1.883 30 A HA -0.175 4.264 4.320 0.199 0.000 0.217 30 A C 2.506 180.031 177.584 -0.099 0.000 1.186 30 A CA 1.864 53.858 52.037 -0.072 0.000 0.624 30 A CB -0.860 18.096 19.000 -0.073 0.000 0.822 30 A HN 0.205 nan 8.150 nan 0.000 0.444 31 V N -0.016 119.852 119.914 -0.078 0.000 2.427 31 V HA -0.246 3.993 4.120 0.199 0.000 0.248 31 V C 2.420 178.473 176.094 -0.068 0.000 1.051 31 V CA 2.263 64.512 62.300 -0.084 0.000 1.048 31 V CB -0.683 31.113 31.823 -0.045 0.000 0.666 31 V HN 0.543 nan 8.190 nan 0.000 0.456 32 K N -0.182 120.190 120.400 -0.046 0.000 2.032 32 K HA -0.150 4.289 4.320 0.199 0.000 0.209 32 K C 2.091 178.669 176.600 -0.038 0.000 1.048 32 K CA 1.533 57.800 56.287 -0.033 0.000 0.927 32 K CB -0.468 32.019 32.500 -0.023 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 V N 1.396 121.283 119.914 -0.045 0.000 2.343 33 V HA -0.274 3.965 4.120 0.199 0.000 0.247 33 V C 2.359 178.424 176.094 -0.048 0.000 1.051 33 V CA 2.028 64.306 62.300 -0.036 0.000 1.036 33 V CB -0.719 31.085 31.823 -0.031 0.000 0.654 33 V HN 0.388 nan 8.190 nan 0.000 0.451 34 A N 0.032 122.782 122.820 -0.118 0.000 1.883 34 A HA -0.228 4.211 4.320 0.199 0.000 0.217 34 A C 2.182 179.752 177.584 -0.022 0.000 1.186 34 A CA 2.225 54.149 52.037 -0.188 0.000 0.624 34 A CB -0.613 18.064 19.000 -0.537 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 I N -0.160 120.387 120.570 -0.039 0.000 2.226 35 I HA -0.247 4.042 4.170 0.199 0.000 0.245 35 I C 1.834 177.935 176.117 -0.027 0.000 1.100 35 I CA 1.489 62.782 61.300 -0.011 0.000 1.374 35 I CB -0.519 37.477 38.000 -0.007 0.000 1.057 35 I HN 0.264 nan 8.210 nan 0.000 0.413 36 D N 0.481 120.866 120.400 -0.024 0.000 2.149 36 D HA -0.145 4.614 4.640 0.199 0.000 0.198 36 D C 2.109 178.389 176.300 -0.034 0.000 0.990 36 D CA 1.664 55.652 54.000 -0.021 0.000 0.839 36 D CB -0.216 40.578 40.800 -0.010 0.000 0.948 36 D HN 0.382 nan 8.370 nan 0.000 0.460 37 V N -3.621 116.263 119.914 -0.050 0.000 3.649 37 V HA 0.506 4.745 4.120 0.199 0.000 0.275 37 V C 1.383 177.292 176.094 -0.308 0.000 1.281 37 V CA 0.961 63.211 62.300 -0.083 0.000 1.143 37 V CB 0.347 32.173 31.823 0.004 0.000 0.892 37 V HN 0.245 nan 8.190 nan 0.000 0.441 38 G N -1.384 107.189 108.800 -0.379 0.000 2.318 38 G HA2 -0.183 3.897 3.960 0.199 0.000 0.172 38 G HA3 -0.183 3.897 3.960 0.199 0.000 0.172 38 G C -0.243 174.286 174.900 -0.618 0.000 1.002 38 G CA -0.148 44.648 45.100 -0.506 0.000 0.697 38 G HN 0.486 nan 8.290 nan 0.000 0.483 39 Y N 1.245 121.105 120.300 -0.733 0.000 2.610 39 Y HA 0.473 5.136 4.550 0.188 0.000 0.332 39 Y C 1.832 177.706 175.900 -0.044 0.000 1.201 39 Y CA 0.294 58.230 58.100 -0.274 0.000 1.465 39 Y CB 0.637 39.009 38.460 -0.147 0.000 1.283 39 Y HN -0.004 nan 8.280 nan 0.000 0.563 40 R N 0.480 121.135 120.500 0.259 0.000 2.369 40 R HA 0.049 4.508 4.340 0.199 0.000 0.210 40 R C -0.342 176.157 176.300 0.332 0.000 0.881 40 R CA 0.086 56.326 56.100 0.233 0.000 1.031 40 R CB 0.148 30.558 30.300 0.184 0.000 1.184 40 R HN 0.754 nan 8.270 nan 0.000 0.581 41 H N 0.513 119.742 119.070 0.266 0.000 2.481 41 H HA 0.504 5.159 4.556 0.164 0.000 0.333 41 H C -0.842 174.641 175.328 0.258 0.000 1.066 41 H CA -0.472 55.751 56.048 0.292 0.000 1.209 41 H CB 0.899 30.810 29.762 0.247 0.000 1.445 41 H HN -0.131 nan 8.280 nan 0.000 0.488 42 I N 4.454 125.295 120.570 0.452 0.000 2.436 42 I HA 0.101 4.390 4.170 0.199 0.000 0.289 42 I C -0.843 175.457 176.117 0.305 0.000 1.010 42 I CA -0.730 60.714 61.300 0.240 0.000 1.098 42 I CB 2.039 40.125 38.000 0.142 0.000 1.266 42 I HN 0.647 nan 8.210 nan 0.000 0.434 43 D N 5.550 126.074 120.400 0.207 0.000 2.317 43 D HA 0.507 5.266 4.640 0.199 0.000 0.234 43 D C -0.926 175.519 176.300 0.242 0.000 1.112 43 D CA 0.028 54.172 54.000 0.240 0.000 0.840 43 D CB 0.870 41.797 40.800 0.212 0.000 1.078 43 D HN 0.481 nan 8.370 nan 0.000 0.486 44 C N 2.823 122.235 119.300 0.186 0.000 2.822 44 C HA 1.046 5.625 4.460 0.199 0.000 0.341 44 C C -0.318 174.602 174.990 -0.117 0.000 1.301 44 C CA -0.577 58.528 59.018 0.145 0.000 1.706 44 C CB 1.000 28.798 27.740 0.097 0.000 2.178 44 C HN 0.794 nan 8.230 nan 0.000 0.481 45 A N -0.849 121.754 122.820 -0.361 0.000 2.594 45 A HA 0.573 5.013 4.320 0.199 0.000 0.296 45 A C -0.092 177.315 177.584 -0.294 0.000 1.061 45 A CA -0.261 51.453 52.037 -0.539 0.000 0.689 45 A CB 0.176 18.457 19.000 -1.197 0.000 1.280 45 A HN 1.064 nan 8.150 nan 0.000 0.406 46 H N 1.370 120.343 119.070 -0.162 0.000 2.387 46 H HA -0.108 4.565 4.556 0.194 0.000 0.299 46 H C 1.589 176.781 175.328 -0.227 0.000 1.099 46 H CA 3.073 59.068 56.048 -0.087 0.000 1.315 46 H CB 0.321 30.091 29.762 0.013 0.000 1.380 46 H HN 0.470 nan 8.280 nan 0.000 0.513 47 V N 0.245 119.830 119.914 -0.547 0.000 2.913 47 V HA -0.204 4.036 4.120 0.199 0.000 0.260 47 V C 1.172 177.037 176.094 -0.382 0.000 1.098 47 V CA 1.262 62.907 62.300 -1.092 0.000 1.121 47 V CB -0.804 30.056 31.823 -1.605 0.000 0.714 47 V HN 0.518 nan 8.190 nan 0.000 0.487 48 Y N 0.310 120.512 120.300 -0.163 0.000 2.561 48 Y HA 0.096 4.727 4.550 0.135 0.000 0.291 48 Y C 1.781 177.708 175.900 0.045 0.000 1.141 48 Y CA -0.147 57.985 58.100 0.055 0.000 1.303 48 Y CB -0.900 37.652 38.460 0.153 0.000 1.015 48 Y HN 0.479 nan 8.280 nan 0.000 0.547 49 Q N 0.167 120.023 119.800 0.093 0.000 2.503 49 Q HA -0.253 4.206 4.340 0.199 0.000 0.267 49 Q C -0.103 175.955 176.000 0.096 0.000 1.030 49 Q CA 0.818 56.669 55.803 0.081 0.000 1.041 49 Q CB -2.049 26.774 28.738 0.142 0.000 1.406 49 Q HN 0.690 nan 8.270 nan 0.000 0.524 50 N N -2.015 116.754 118.700 0.114 0.000 2.142 50 N HA 0.082 4.941 4.740 0.199 0.000 0.233 50 N C 0.525 176.091 175.510 0.093 0.000 1.335 50 N CA -0.030 53.080 53.050 0.101 0.000 0.837 50 N CB 0.254 38.807 38.487 0.111 0.000 1.238 50 N HN 0.190 nan 8.380 nan 0.000 0.501 51 E N 0.828 121.084 120.200 0.093 0.000 2.153 51 E HA -0.084 4.385 4.350 0.199 0.000 0.194 51 E C 0.743 177.378 176.600 0.059 0.000 0.988 51 E CA 0.971 57.420 56.400 0.081 0.000 0.811 51 E CB -0.168 29.585 29.700 0.089 0.000 0.746 51 E HN 0.484 nan 8.360 nan 0.000 0.466 52 N N 0.788 119.524 118.700 0.059 0.000 2.104 52 N HA -0.185 4.674 4.740 0.199 0.000 0.190 52 N C 1.579 177.107 175.510 0.030 0.000 1.024 52 N CA 1.342 54.417 53.050 0.041 0.000 0.853 52 N CB 0.026 38.539 38.487 0.043 0.000 1.008 52 N HN 0.088 nan 8.380 nan 0.000 0.424 53 E N -0.143 120.078 120.200 0.035 0.000 2.152 53 E HA -0.035 4.434 4.350 0.199 0.000 0.192 53 E C 1.918 178.531 176.600 0.020 0.000 0.983 53 E CA 0.338 56.753 56.400 0.024 0.000 0.818 53 E CB -0.068 29.647 29.700 0.025 0.000 0.758 53 E HN 0.109 nan 8.360 nan 0.000 0.467 54 V N 0.602 120.534 119.914 0.031 0.000 2.295 54 V HA -0.211 4.028 4.120 0.199 0.000 0.246 54 V C 2.266 178.367 176.094 0.012 0.000 1.049 54 V CA 2.054 64.369 62.300 0.025 0.000 1.024 54 V CB -1.106 30.745 31.823 0.047 0.000 0.648 54 V HN 0.443 nan 8.190 nan 0.000 0.447 55 G N -0.336 108.471 108.800 0.011 0.000 2.418 55 G HA2 -0.208 3.871 3.960 0.199 0.000 0.217 55 G HA3 -0.208 3.871 3.960 0.199 0.000 0.217 55 G C 1.681 176.577 174.900 -0.006 0.000 1.158 55 G CA 1.197 46.295 45.100 -0.004 0.000 0.771 55 G HN 0.378 nan 8.290 nan 0.000 0.545 56 V N 1.478 121.392 119.914 -0.000 0.000 2.343 56 V HA -0.134 4.105 4.120 0.199 0.000 0.247 56 V C 3.316 179.407 176.094 -0.006 0.000 1.051 56 V CA 1.974 64.272 62.300 -0.003 0.000 1.036 56 V CB -0.765 31.059 31.823 0.001 0.000 0.654 56 V HN 0.489 nan 8.190 nan 0.000 0.451 57 A N 0.055 122.872 122.820 -0.005 0.000 1.883 57 A HA -0.206 4.233 4.320 0.199 0.000 0.217 57 A C 2.163 179.741 177.584 -0.011 0.000 1.186 57 A CA 2.080 54.112 52.037 -0.009 0.000 0.624 57 A CB -0.572 18.421 19.000 -0.012 0.000 0.822 57 A HN 0.509 nan 8.150 nan 0.000 0.444 58 I N -0.841 119.723 120.570 -0.011 0.000 2.226 58 I HA -0.312 3.978 4.170 0.199 0.000 0.245 58 I C 2.832 178.939 176.117 -0.017 0.000 1.100 58 I CA 1.662 62.953 61.300 -0.015 0.000 1.374 58 I CB -0.383 37.604 38.000 -0.022 0.000 1.057 58 I HN 0.475 nan 8.210 nan 0.000 0.413 59 Q N 0.566 120.355 119.800 -0.017 0.000 2.084 59 Q HA -0.290 4.169 4.340 0.199 0.000 0.202 59 Q C 2.152 178.146 176.000 -0.010 0.000 0.978 59 Q CA 1.928 57.721 55.803 -0.015 0.000 0.844 59 Q CB -0.038 28.691 28.738 -0.014 0.000 0.898 59 Q HN 0.477 nan 8.270 nan 0.000 0.426 60 E N -0.071 120.124 120.200 -0.008 0.000 2.118 60 E HA -0.211 4.258 4.350 0.199 0.000 0.195 60 E C 1.648 178.245 176.600 -0.006 0.000 0.992 60 E CA 1.151 57.547 56.400 -0.006 0.000 0.804 60 E CB 0.264 29.961 29.700 -0.006 0.000 0.741 60 E HN 0.064 nan 8.360 nan 0.000 0.458 61 K N -0.066 120.330 120.400 -0.007 0.000 2.166 61 K HA 0.035 4.474 4.320 0.199 0.000 0.201 61 K C 2.258 178.856 176.600 -0.002 0.000 1.052 61 K CA 0.409 56.694 56.287 -0.004 0.000 0.969 61 K CB -0.125 32.373 32.500 -0.004 0.000 0.761 61 K HN 0.256 nan 8.250 nan 0.000 0.459 62 L N 0.479 121.699 121.223 -0.005 0.000 2.056 62 L HA -0.093 4.367 4.340 0.199 0.000 0.207 62 L C 2.575 179.444 176.870 -0.001 0.000 1.078 62 L CA 1.203 56.041 54.840 -0.003 0.000 0.749 62 L CB -0.250 41.804 42.059 -0.010 0.000 0.901 62 L HN 0.103 nan 8.230 nan 0.000 0.433 63 R N -0.098 120.400 120.500 -0.003 0.000 2.115 63 R HA -0.117 4.342 4.340 0.199 0.000 0.230 63 R C 1.527 177.827 176.300 -0.000 0.000 1.111 63 R CA 0.998 57.097 56.100 -0.002 0.000 0.976 63 R CB 0.006 30.304 30.300 -0.004 0.000 0.870 63 R HN 0.367 nan 8.270 nan 0.000 0.445 64 E N 0.274 120.474 120.200 -0.001 0.000 2.463 64 E HA -0.004 4.466 4.350 0.199 0.000 0.193 64 E C -0.427 176.174 176.600 0.002 0.000 1.041 64 E CA -0.072 56.328 56.400 0.000 0.000 0.879 64 E CB 0.513 30.213 29.700 -0.001 0.000 0.997 64 E HN 0.192 nan 8.360 nan 0.000 0.478 65 Q N -1.384 118.417 119.800 0.002 0.000 2.506 65 Q HA -0.192 4.267 4.340 0.199 0.000 0.268 65 Q C 0.883 176.886 176.000 0.005 0.000 1.002 65 Q CA 0.335 56.141 55.803 0.004 0.000 1.052 65 Q CB -2.142 26.599 28.738 0.004 0.000 1.383 65 Q HN 0.197 nan 8.270 nan 0.000 0.537 66 V N -1.130 118.786 119.914 0.004 0.000 2.535 66 V HA 0.063 4.302 4.120 0.199 0.000 0.246 66 V C 0.887 176.986 176.094 0.007 0.000 1.045 66 V CA 1.532 63.834 62.300 0.004 0.000 1.058 66 V CB 0.999 32.823 31.823 0.001 0.000 0.689 66 V HN 0.324 nan 8.190 nan 0.000 0.461 67 V N -0.017 119.903 119.914 0.010 0.000 3.114 67 V HA 0.507 4.747 4.120 0.199 0.000 0.308 67 V C -1.071 175.034 176.094 0.017 0.000 1.168 67 V CA -0.892 61.418 62.300 0.016 0.000 1.015 67 V CB 2.436 34.272 31.823 0.021 0.000 1.050 67 V HN 0.529 nan 8.190 nan 0.000 0.433 68 K N 3.163 123.578 120.400 0.024 0.000 2.258 68 K HA 0.603 5.042 4.320 0.199 0.000 0.236 68 K C 0.606 177.226 176.600 0.034 0.000 1.008 68 K CA -0.721 55.581 56.287 0.025 0.000 0.869 68 K CB 1.847 34.363 32.500 0.026 0.000 1.171 68 K HN 0.469 nan 8.250 nan 0.000 0.447 69 R N 1.014 121.534 120.500 0.034 0.000 2.096 69 R HA -0.165 4.294 4.340 0.199 0.000 0.235 69 R C 1.590 177.936 176.300 0.076 0.000 1.127 69 R CA 2.481 58.600 56.100 0.031 0.000 0.968 69 R CB -0.520 29.800 30.300 0.032 0.000 0.861 69 R HN 0.903 nan 8.270 nan 0.000 0.440 70 E N -0.062 120.198 120.200 0.100 0.000 2.333 70 E HA -0.197 4.272 4.350 0.199 0.000 0.198 70 E C 0.954 177.618 176.600 0.105 0.000 1.007 70 E CA 1.449 57.919 56.400 0.117 0.000 0.845 70 E CB -0.151 29.596 29.700 0.079 0.000 0.766 70 E HN 0.578 nan 8.360 nan 0.000 0.507 71 E N 0.665 120.916 120.200 0.086 0.000 2.478 71 E HA 0.146 4.615 4.350 0.199 0.000 0.194 71 E C 0.288 176.957 176.600 0.115 0.000 1.045 71 E CA -0.062 56.392 56.400 0.090 0.000 0.868 71 E CB 0.287 30.026 29.700 0.064 0.000 0.885 71 E HN 0.244 nan 8.360 nan 0.000 0.505 72 L N 0.696 121.983 121.223 0.105 0.000 2.360 72 L HA 0.391 4.850 4.340 0.199 0.000 0.271 72 L C -0.652 176.309 176.870 0.152 0.000 1.057 72 L CA -0.847 54.066 54.840 0.121 0.000 0.803 72 L CB 0.969 43.058 42.059 0.050 0.000 1.207 72 L HN -0.021 nan 8.230 nan 0.000 0.445 73 F N 3.938 123.924 119.950 0.060 0.000 2.532 73 F HA 0.475 5.108 4.527 0.177 0.000 0.365 73 F C -0.639 175.185 175.800 0.040 0.000 1.112 73 F CA -0.641 57.371 58.000 0.019 0.000 1.082 73 F CB 0.682 39.655 39.000 -0.044 0.000 1.319 73 F HN 0.082 nan 8.300 nan 0.000 0.457 74 I N 6.786 127.249 120.570 -0.178 0.000 2.354 74 I HA 0.396 4.685 4.170 0.199 0.000 0.292 74 I C -0.454 175.612 176.117 -0.086 0.000 0.989 74 I CA -0.930 60.341 61.300 -0.048 0.000 1.188 74 I CB 1.252 39.186 38.000 -0.111 0.000 1.342 74 I HN 0.123 nan 8.210 nan 0.000 0.457 75 V N 5.294 125.265 119.914 0.096 0.000 2.513 75 V HA 0.652 4.891 4.120 0.199 0.000 0.299 75 V C 0.196 176.352 176.094 0.104 0.000 1.035 75 V CA -0.311 62.060 62.300 0.119 0.000 0.889 75 V CB 1.855 33.828 31.823 0.251 0.000 0.988 75 V HN 0.906 nan 8.190 nan 0.000 0.440 76 S N 3.527 119.301 115.700 0.124 0.000 2.806 76 S HA 0.781 5.370 4.470 0.199 0.000 0.306 76 S C -1.491 173.147 174.600 0.063 0.000 1.167 76 S CA -0.823 57.447 58.200 0.117 0.000 0.847 76 S CB 2.039 65.334 63.200 0.159 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 1.063 121.428 120.400 -0.057 0.000 2.498 77 K HA 0.435 4.874 4.320 0.199 0.000 0.254 77 K C -1.725 174.751 176.600 -0.206 0.000 0.933 77 K CA -0.776 55.316 56.287 -0.325 0.000 0.806 77 K CB 1.940 34.188 32.500 -0.421 0.000 1.301 77 K HN 0.432 nan 8.250 nan 0.000 0.432 78 L N 3.432 124.385 121.223 -0.450 0.000 2.369 78 L HA 0.220 4.679 4.340 0.199 0.000 0.279 78 L C -0.273 176.735 176.870 0.229 0.000 1.108 78 L CA 0.022 54.799 54.840 -0.104 0.000 0.852 78 L CB 0.194 42.105 42.059 -0.248 0.000 1.169 78 L HN 0.647 nan 8.230 nan 0.000 0.452 79 W N 5.840 127.268 121.300 0.213 0.000 2.161 79 W HA 0.101 4.865 4.660 0.173 0.000 0.344 79 W C 0.804 177.417 176.519 0.158 0.000 1.262 79 W CA -0.924 56.529 57.345 0.180 0.000 1.270 79 W CB 1.361 30.928 29.460 0.178 0.000 1.126 79 W HN 0.657 nan 8.180 nan 0.000 0.598 80 C N 1.329 119.609 119.300 -1.699 0.000 2.419 80 C HA -0.201 4.378 4.460 0.199 0.000 0.281 80 C C 2.519 176.940 174.990 -0.948 0.000 1.336 80 C CA 1.866 59.909 59.018 -1.625 0.000 1.770 80 C CB -1.777 24.319 27.740 -2.741 0.000 1.929 80 C HN 0.742 nan 8.230 nan 0.000 0.509 81 T N -3.362 110.853 114.554 -0.564 0.000 3.160 81 T HA -0.001 4.468 4.350 0.199 0.000 0.257 81 T C 0.507 174.961 174.700 -0.410 0.000 1.147 81 T CA 0.752 62.659 62.100 -0.321 0.000 1.064 81 T CB -0.526 68.240 68.868 -0.170 0.000 0.949 81 T HN 0.623 nan 8.240 nan 0.000 0.526 82 Y N -0.363 119.981 120.300 0.075 0.000 2.716 82 Y HA 0.415 5.082 4.550 0.195 0.000 0.260 82 Y C 1.658 177.660 175.900 0.169 0.000 1.141 82 Y CA -1.353 56.825 58.100 0.130 0.000 1.168 82 Y CB -0.312 38.234 38.460 0.143 0.000 1.189 82 Y HN 0.411 nan 8.280 nan 0.000 0.549 83 H N -0.439 118.654 119.070 0.038 0.000 2.524 83 H HA -0.007 4.665 4.556 0.193 0.000 0.282 83 H C 0.228 175.588 175.328 0.053 0.000 1.016 83 H CA 0.138 56.204 56.048 0.029 0.000 1.270 83 H CB 0.505 30.251 29.762 -0.026 0.000 1.394 83 H HN 0.284 nan 8.280 nan 0.000 0.568 84 E N 1.494 121.797 120.200 0.172 0.000 2.414 84 E HA -0.074 4.395 4.350 0.199 0.000 0.263 84 E C 1.320 177.978 176.600 0.096 0.000 1.000 84 E CA -0.013 56.455 56.400 0.114 0.000 0.914 84 E CB 0.701 30.456 29.700 0.091 0.000 0.948 84 E HN 0.452 nan 8.360 nan 0.000 0.444 85 K N 1.922 122.364 120.400 0.070 0.000 2.113 85 K HA -0.159 4.280 4.320 0.199 0.000 0.208 85 K C 1.544 178.172 176.600 0.047 0.000 1.047 85 K CA 1.576 57.892 56.287 0.049 0.000 0.928 85 K CB -0.170 32.353 32.500 0.038 0.000 0.716 85 K HN 0.498 nan 8.250 nan 0.000 0.446 86 G N 1.012 109.844 108.800 0.054 0.000 2.744 86 G HA2 0.008 4.087 3.960 0.199 0.000 0.211 86 G HA3 0.008 4.087 3.960 0.199 0.000 0.211 86 G C 1.297 176.238 174.900 0.067 0.000 1.143 86 G CA 0.041 45.170 45.100 0.049 0.000 0.788 86 G HN 0.196 nan 8.290 nan 0.000 0.534 87 L N -0.094 121.190 121.223 0.101 0.000 2.556 87 L HA 0.139 4.598 4.340 0.199 0.000 0.226 87 L C 2.528 179.476 176.870 0.130 0.000 1.089 87 L CA -0.137 54.796 54.840 0.155 0.000 0.864 87 L CB 0.191 42.406 42.059 0.260 0.000 1.067 87 L HN 0.004 nan 8.230 nan 0.000 0.477 88 V N 0.643 120.613 119.914 0.094 0.000 2.295 88 V HA -0.306 3.933 4.120 0.199 0.000 0.246 88 V C 2.583 178.688 176.094 0.019 0.000 1.049 88 V CA 1.977 64.322 62.300 0.074 0.000 1.024 88 V CB -0.422 31.430 31.823 0.049 0.000 0.648 88 V HN 0.427 nan 8.190 nan 0.000 0.447 89 K N 0.166 120.560 120.400 -0.011 0.000 2.057 89 K HA -0.139 4.301 4.320 0.199 0.000 0.207 89 K C 2.154 178.706 176.600 -0.080 0.000 1.049 89 K CA 1.593 57.846 56.287 -0.056 0.000 0.931 89 K CB -0.587 31.885 32.500 -0.048 0.000 0.714 89 K HN 0.493 nan 8.250 nan 0.000 0.440 90 G N 0.299 109.065 108.800 -0.055 0.000 2.422 90 G HA2 -0.243 3.836 3.960 0.199 0.000 0.218 90 G HA3 -0.243 3.836 3.960 0.199 0.000 0.218 90 G C 1.540 176.340 174.900 -0.166 0.000 1.146 90 G CA 0.861 45.913 45.100 -0.079 0.000 0.769 90 G HN 0.431 nan 8.290 nan 0.000 0.547 91 A N -0.057 122.627 122.820 -0.226 0.000 1.902 91 A HA -0.119 4.320 4.320 0.199 0.000 0.217 91 A C 2.589 180.019 177.584 -0.257 0.000 1.181 91 A CA 1.813 53.594 52.037 -0.428 0.000 0.623 91 A CB -1.219 17.460 19.000 -0.534 0.000 0.818 91 A HN 0.505 nan 8.150 nan 0.000 0.443 92 C N -0.515 118.670 119.300 -0.192 0.000 2.432 92 C HA -0.138 4.441 4.460 0.199 0.000 0.277 92 C C 2.793 177.602 174.990 -0.301 0.000 1.249 92 C CA 1.641 60.426 59.018 -0.388 0.000 1.725 92 C CB -1.451 25.968 27.740 -0.535 0.000 2.028 92 C HN 0.689 nan 8.230 nan 0.000 0.477 93 Q N 0.105 119.777 119.800 -0.214 0.000 2.167 93 Q HA -0.198 4.261 4.340 0.199 0.000 0.202 93 Q C 2.180 178.099 176.000 -0.136 0.000 0.970 93 Q CA 1.627 57.335 55.803 -0.158 0.000 0.855 93 Q CB -0.175 28.494 28.738 -0.115 0.000 0.911 93 Q HN 0.547 nan 8.270 nan 0.000 0.438 94 K N 0.523 120.829 120.400 -0.156 0.000 2.057 94 K HA -0.094 4.345 4.320 0.199 0.000 0.207 94 K C 1.934 178.479 176.600 -0.091 0.000 1.049 94 K CA 1.753 57.963 56.287 -0.128 0.000 0.931 94 K CB -0.594 31.785 32.500 -0.203 0.000 0.714 94 K HN 0.007 nan 8.250 nan 0.000 0.440 95 T N 1.304 115.786 114.554 -0.120 0.000 2.708 95 T HA -0.080 4.390 4.350 0.199 0.000 0.266 95 T C 1.690 176.346 174.700 -0.073 0.000 1.037 95 T CA 1.578 63.647 62.100 -0.052 0.000 1.146 95 T CB -0.217 68.628 68.868 -0.039 0.000 0.865 95 T HN 0.135 nan 8.240 nan 0.000 0.435 96 L N 0.588 121.734 121.223 -0.128 0.000 2.046 96 L HA -0.117 4.342 4.340 0.199 0.000 0.208 96 L C 2.871 179.693 176.870 -0.079 0.000 1.077 96 L CA 1.053 55.820 54.840 -0.121 0.000 0.747 96 L CB -0.529 41.444 42.059 -0.143 0.000 0.896 96 L HN 0.225 nan 8.230 nan 0.000 0.432 97 S N -0.446 115.216 115.700 -0.064 0.000 2.356 97 S HA -0.180 4.409 4.470 0.199 0.000 0.223 97 S C 1.543 176.132 174.600 -0.018 0.000 1.032 97 S CA 1.367 59.544 58.200 -0.038 0.000 1.005 97 S CB -0.273 62.908 63.200 -0.031 0.000 0.867 97 S HN 0.432 nan 8.310 nan 0.000 0.449 98 D N 1.520 121.919 120.400 -0.002 0.000 2.117 98 D HA -0.031 4.729 4.640 0.199 0.000 0.197 98 D C 1.677 177.982 176.300 0.008 0.000 0.987 98 D CA 0.838 54.852 54.000 0.023 0.000 0.829 98 D CB -0.331 40.508 40.800 0.065 0.000 0.961 98 D HN 0.308 nan 8.370 nan 0.000 0.460 99 L N -0.282 120.935 121.223 -0.011 0.000 2.552 99 L HA -0.015 4.444 4.340 0.199 0.000 0.227 99 L C 0.239 177.083 176.870 -0.042 0.000 1.146 99 L CA 0.219 55.044 54.840 -0.025 0.000 0.858 99 L CB -0.248 41.784 42.059 -0.045 0.000 0.969 99 L HN -0.027 nan 8.230 nan 0.000 0.451 100 K N 0.060 120.435 120.400 -0.041 0.000 3.117 100 K HA -0.164 4.275 4.320 0.199 0.000 0.269 100 K C -0.713 175.846 176.600 -0.068 0.000 1.098 100 K CA 0.630 56.890 56.287 -0.044 0.000 0.785 100 K CB -1.877 30.605 32.500 -0.030 0.000 1.242 100 K HN 0.231 nan 8.250 nan 0.000 0.491 101 L N -0.171 120.995 121.223 -0.095 0.000 2.319 101 L HA 0.389 4.848 4.340 0.199 0.000 0.267 101 L C 1.052 177.853 176.870 -0.116 0.000 1.011 101 L CA -0.834 53.920 54.840 -0.144 0.000 0.818 101 L CB 1.465 43.387 42.059 -0.228 0.000 1.316 101 L HN 0.156 nan 8.230 nan 0.000 0.432 102 D N -1.182 119.158 120.400 -0.100 0.000 2.379 102 D HA 0.052 4.811 4.640 0.199 0.000 0.208 102 D C -0.400 175.938 176.300 0.063 0.000 1.065 102 D CA 0.380 54.376 54.000 -0.008 0.000 0.848 102 D CB 0.165 40.994 40.800 0.049 0.000 0.949 102 D HN 0.377 nan 8.370 nan 0.000 0.509 103 Y N -1.835 118.397 120.300 -0.113 0.000 2.624 103 Y HA 0.578 5.247 4.550 0.198 0.000 0.334 103 Y C -1.765 174.038 175.900 -0.161 0.000 1.155 103 Y CA -1.675 56.338 58.100 -0.145 0.000 1.046 103 Y CB 0.810 39.188 38.460 -0.136 0.000 1.316 103 Y HN -0.241 nan 8.280 nan 0.000 0.457 104 L N 2.591 123.745 121.223 -0.115 0.000 2.334 104 L HA 0.402 4.861 4.340 0.199 0.000 0.275 104 L C 0.353 177.172 176.870 -0.085 0.000 1.036 104 L CA -0.714 54.013 54.840 -0.188 0.000 0.807 104 L CB 1.483 43.443 42.059 -0.165 0.000 1.231 104 L HN 0.816 nan 8.230 nan 0.000 0.438 105 D N 1.278 121.504 120.400 -0.289 0.000 2.183 105 D HA 0.017 4.776 4.640 0.199 0.000 0.203 105 D C -0.039 176.018 176.300 -0.405 0.000 0.969 105 D CA 1.401 55.107 54.000 -0.491 0.000 0.842 105 D CB 0.647 40.637 40.800 -1.349 0.000 0.957 105 D HN 0.093 nan 8.370 nan 0.000 0.484 106 L N -0.291 120.784 121.223 -0.246 0.000 2.513 106 L HA 0.336 4.796 4.340 0.199 0.000 0.261 106 L C -2.100 174.823 176.870 0.087 0.000 0.945 106 L CA -0.900 53.928 54.840 -0.020 0.000 0.848 106 L CB 2.209 44.343 42.059 0.126 0.000 1.334 106 L HN -0.229 nan 8.230 nan 0.000 0.407 107 Y N 4.861 125.114 120.300 -0.078 0.000 2.361 107 Y HA 0.748 5.421 4.550 0.205 0.000 0.337 107 Y C -1.544 174.321 175.900 -0.059 0.000 0.965 107 Y CA -0.984 57.066 58.100 -0.082 0.000 1.091 107 Y CB 1.555 39.946 38.460 -0.115 0.000 1.182 107 Y HN 0.573 nan 8.280 nan 0.000 0.450 108 L N 6.533 127.571 121.223 -0.307 0.000 2.334 108 L HA 0.539 4.998 4.340 0.199 0.000 0.273 108 L C -0.367 176.287 176.870 -0.359 0.000 1.013 108 L CA -1.107 53.580 54.840 -0.254 0.000 0.816 108 L CB 2.012 43.963 42.059 -0.180 0.000 1.278 108 L HN 0.532 nan 8.230 nan 0.000 0.431 109 I N 1.730 122.186 120.570 -0.190 0.000 2.494 109 I HA -0.061 4.229 4.170 0.199 0.000 0.289 109 I C 1.307 177.442 176.117 0.031 0.000 1.106 109 I CA 0.207 61.453 61.300 -0.089 0.000 1.369 109 I CB 0.399 38.417 38.000 0.031 0.000 1.410 109 I HN 0.713 nan 8.210 nan 0.000 0.523 110 H N 5.738 124.788 119.070 -0.033 0.000 2.353 110 H HA -0.064 4.642 4.556 0.251 0.000 0.300 110 H C -0.296 174.924 175.328 -0.181 0.000 1.090 110 H CA 1.243 57.272 56.048 -0.032 0.000 1.327 110 H CB 0.429 30.293 29.762 0.170 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.487 119.876 121.300 0.106 0.000 3.083 111 W HA 0.260 5.075 4.660 0.257 0.000 0.333 111 W C -1.830 174.673 176.519 -0.026 0.000 1.217 111 W CA -2.064 55.259 57.345 -0.038 0.000 1.170 111 W CB 1.284 30.525 29.460 -0.365 0.000 1.437 111 W HN -0.166 nan 8.180 nan 0.000 0.557 112 P HA -0.035 nan 4.420 nan 0.000 0.237 112 P C 0.466 177.640 177.300 -0.210 0.000 1.178 112 P CA 0.894 63.749 63.100 -0.408 0.000 0.766 112 P CB 0.016 31.065 31.700 -1.085 0.000 0.876 113 T N -1.750 112.576 114.554 -0.378 0.000 2.743 113 T HA 0.561 5.030 4.350 0.199 0.000 0.293 113 T C 0.670 174.810 174.700 -0.932 0.000 0.945 113 T CA -0.732 60.892 62.100 -0.792 0.000 1.030 113 T CB 1.230 69.466 68.868 -1.053 0.000 0.912 113 T HN -0.002 nan 8.240 nan 0.000 0.483 114 G N 2.915 111.390 108.800 -0.542 0.000 2.372 114 G HA2 0.544 4.624 3.960 0.199 0.000 0.283 114 G HA3 0.544 4.624 3.960 0.199 0.000 0.283 114 G C -0.899 173.964 174.900 -0.062 0.000 1.177 114 G CA -0.561 44.162 45.100 -0.628 0.000 0.842 114 G HN 0.592 nan 8.290 nan 0.000 0.503 115 F N 0.256 119.999 119.950 -0.345 0.000 2.523 115 F HA 0.488 5.138 4.527 0.204 0.000 0.329 115 F C 0.789 176.503 175.800 -0.143 0.000 1.061 115 F CA -2.052 55.831 58.000 -0.195 0.000 0.967 115 F CB 1.754 40.601 39.000 -0.255 0.000 1.218 115 F HN 0.326 nan 8.300 nan 0.000 0.480 116 K N 3.477 123.943 120.400 0.110 0.000 2.530 116 K HA 0.001 4.441 4.320 0.199 0.000 0.280 116 K C -2.406 174.202 176.600 0.013 0.000 1.004 116 K CA -0.926 55.382 56.287 0.036 0.000 1.071 116 K CB 0.138 32.645 32.500 0.011 0.000 0.876 116 K HN 0.171 nan 8.250 nan 0.000 0.487 117 P HA 0.143 nan 4.420 nan 0.000 0.271 117 P C -0.219 177.060 177.300 -0.034 0.000 1.216 117 P CA -0.048 63.018 63.100 -0.056 0.000 0.776 117 P CB 1.164 32.847 31.700 -0.027 0.000 0.881 118 G N 1.637 110.405 108.800 -0.053 0.000 2.341 118 G HA2 0.021 4.100 3.960 0.199 0.000 0.293 118 G HA3 0.021 4.100 3.960 0.199 0.000 0.293 118 G C 0.168 175.062 174.900 -0.010 0.000 1.298 118 G CA -0.649 44.443 45.100 -0.014 0.000 0.868 118 G HN 0.270 nan 8.290 nan 0.000 0.540 119 K N -0.038 120.357 120.400 -0.008 0.000 2.155 119 K HA 0.043 4.482 4.320 0.199 0.000 0.203 119 K C 0.646 177.179 176.600 -0.111 0.000 1.052 119 K CA 0.766 57.032 56.287 -0.035 0.000 0.948 119 K CB 0.101 32.580 32.500 -0.035 0.000 0.728 119 K HN 0.509 nan 8.250 nan 0.000 0.448 120 E N 0.700 120.867 120.200 -0.054 0.000 2.316 120 E HA 0.010 4.479 4.350 0.199 0.000 0.275 120 E C 0.214 176.874 176.600 0.101 0.000 1.029 120 E CA -0.414 55.965 56.400 -0.035 0.000 0.871 120 E CB 0.443 30.168 29.700 0.042 0.000 1.022 120 E HN 0.020 nan 8.360 nan 0.000 0.418 121 F N 1.251 121.281 119.950 0.134 0.000 2.234 121 F HA -0.019 4.636 4.527 0.215 0.000 0.299 121 F C 0.826 176.675 175.800 0.082 0.000 1.087 121 F CA 0.681 58.743 58.000 0.103 0.000 1.340 121 F CB 0.004 38.880 39.000 -0.206 0.000 1.031 121 F HN 0.353 nan 8.300 nan 0.000 0.500 122 F N 1.567 121.770 119.950 0.421 0.000 2.550 122 F HA 0.344 4.985 4.527 0.190 0.000 0.348 122 F C -2.349 173.466 175.800 0.024 0.000 1.219 122 F CA -2.812 55.313 58.000 0.209 0.000 1.203 122 F CB 0.170 39.256 39.000 0.143 0.000 1.436 122 F HN -0.279 nan 8.300 nan 0.000 0.541 123 P HA 0.187 nan 4.420 nan 0.000 0.271 123 P C -0.663 176.604 177.300 -0.055 0.000 1.233 123 P CA 0.261 63.368 63.100 0.012 0.000 0.764 123 P CB 1.334 33.032 31.700 -0.004 0.000 0.825 124 L N 2.974 124.182 121.223 -0.026 0.000 2.333 124 L HA 0.416 4.875 4.340 0.199 0.000 0.269 124 L C 0.862 177.706 176.870 -0.042 0.000 1.010 124 L CA -1.099 53.711 54.840 -0.051 0.000 0.818 124 L CB 1.542 43.581 42.059 -0.032 0.000 1.306 124 L HN 0.336 nan 8.230 nan 0.000 0.430 125 D N -0.574 119.794 120.400 -0.053 0.000 2.433 125 D HA 0.053 4.813 4.640 0.199 0.000 0.255 125 D C 0.528 176.808 176.300 -0.033 0.000 1.226 125 D CA -0.452 53.523 54.000 -0.041 0.000 1.015 125 D CB 0.616 41.388 40.800 -0.047 0.000 1.091 125 D HN 0.528 nan 8.370 nan 0.000 0.527 126 E N -0.925 119.259 120.200 -0.027 0.000 2.333 126 E HA -0.077 4.392 4.350 0.199 0.000 0.198 126 E C 0.934 177.520 176.600 -0.023 0.000 1.007 126 E CA 0.769 57.156 56.400 -0.021 0.000 0.845 126 E CB -0.021 29.668 29.700 -0.018 0.000 0.766 126 E HN 0.302 nan 8.360 nan 0.000 0.507 127 S N -0.874 114.809 115.700 -0.029 0.000 2.577 127 S HA 0.195 4.785 4.470 0.199 0.000 0.219 127 S C 1.187 175.764 174.600 -0.038 0.000 0.962 127 S CA 0.391 58.572 58.200 -0.031 0.000 0.921 127 S CB 1.022 64.202 63.200 -0.032 0.000 0.789 127 S HN 0.488 nan 8.310 nan 0.000 0.497 128 G N 2.272 111.047 108.800 -0.042 0.000 2.176 128 G HA2 -0.219 3.860 3.960 0.199 0.000 0.253 128 G HA3 -0.219 3.860 3.960 0.199 0.000 0.253 128 G C -0.212 174.647 174.900 -0.070 0.000 0.979 128 G CA -0.497 44.573 45.100 -0.050 0.000 0.641 128 G HN 0.478 nan 8.290 nan 0.000 0.530 129 N N 0.319 118.975 118.700 -0.074 0.000 2.529 129 N HA 0.366 5.225 4.740 0.199 0.000 0.278 129 N C 0.429 175.867 175.510 -0.120 0.000 1.146 129 N CA -0.106 52.888 53.050 -0.094 0.000 0.980 129 N CB 2.272 40.710 38.487 -0.083 0.000 1.124 129 N HN 0.177 nan 8.380 nan 0.000 0.458 130 V N 2.233 122.046 119.914 -0.169 0.000 2.763 130 V HA -0.012 4.227 4.120 0.199 0.000 0.306 130 V C -0.071 175.892 176.094 -0.219 0.000 1.059 130 V CA -0.150 61.981 62.300 -0.282 0.000 1.138 130 V CB 0.886 32.386 31.823 -0.539 0.000 0.940 130 V HN 0.312 nan 8.190 nan 0.000 0.489 131 V N 9.641 129.424 119.914 -0.219 0.000 2.368 131 V HA 0.311 4.550 4.120 0.199 0.000 0.266 131 V C -2.042 174.000 176.094 -0.086 0.000 1.045 131 V CA -1.412 60.812 62.300 -0.126 0.000 0.899 131 V CB 0.967 32.740 31.823 -0.082 0.000 1.006 131 V HN 0.843 nan 8.190 nan 0.000 0.470 132 P HA 0.261 nan 4.420 nan 0.000 0.274 132 P C -0.318 177.002 177.300 0.034 0.000 1.256 132 P CA -0.251 62.867 63.100 0.030 0.000 0.795 132 P CB 0.634 32.184 31.700 -0.249 0.000 1.038 133 S N -0.888 114.864 115.700 0.086 0.000 2.638 133 S HA 0.397 4.986 4.470 0.199 0.000 0.298 133 S C 0.135 174.752 174.600 0.028 0.000 1.111 133 S CA -0.567 57.657 58.200 0.040 0.000 1.027 133 S CB 0.669 63.893 63.200 0.041 0.000 1.064 133 S HN 0.442 nan 8.310 nan 0.000 0.525 134 D N 0.154 120.565 120.400 0.018 0.000 2.413 134 D HA 0.106 4.866 4.640 0.199 0.000 0.237 134 D C 0.809 177.133 176.300 0.040 0.000 1.171 134 D CA -0.307 53.701 54.000 0.013 0.000 0.839 134 D CB -1.028 39.774 40.800 0.004 0.000 0.950 134 D HN 0.617 nan 8.370 nan 0.000 0.499 135 T N -1.406 113.190 114.554 0.069 0.000 2.868 135 T HA 0.296 4.765 4.350 0.199 0.000 0.292 135 T C 0.321 175.087 174.700 0.111 0.000 1.028 135 T CA -0.978 61.183 62.100 0.101 0.000 1.059 135 T CB 1.205 70.163 68.868 0.150 0.000 0.991 135 T HN 0.375 nan 8.240 nan 0.000 0.531 136 N N 0.969 119.735 118.700 0.110 0.000 2.357 136 N HA 0.284 5.143 4.740 0.199 0.000 0.284 136 N C 0.678 176.256 175.510 0.113 0.000 1.236 136 N CA -0.970 52.138 53.050 0.097 0.000 0.774 136 N CB 1.814 40.340 38.487 0.066 0.000 1.534 136 N HN 0.512 nan 8.380 nan 0.000 0.478 137 I N 0.660 121.289 120.570 0.098 0.000 2.208 137 I HA -0.266 4.023 4.170 0.199 0.000 0.245 137 I C 2.156 178.380 176.117 0.178 0.000 1.097 137 I CA 1.276 62.659 61.300 0.137 0.000 1.363 137 I CB -0.114 37.943 38.000 0.095 0.000 1.051 137 I HN 0.468 nan 8.210 nan 0.000 0.413 138 L N -0.089 121.216 121.223 0.136 0.000 2.093 138 L HA -0.200 4.259 4.340 0.199 0.000 0.208 138 L C 2.051 179.029 176.870 0.179 0.000 1.085 138 L CA 1.112 56.050 54.840 0.164 0.000 0.755 138 L CB -0.631 41.491 42.059 0.105 0.000 0.904 138 L HN 0.257 nan 8.230 nan 0.000 0.435 139 D N -0.643 119.833 120.400 0.127 0.000 2.149 139 D HA -0.119 4.640 4.640 0.199 0.000 0.201 139 D C 2.182 178.538 176.300 0.094 0.000 0.972 139 D CA 1.406 55.466 54.000 0.100 0.000 0.835 139 D CB -0.133 40.713 40.800 0.077 0.000 0.966 139 D HN 0.204 nan 8.370 nan 0.000 0.476 140 T N 0.377 114.989 114.554 0.097 0.000 2.746 140 T HA -0.169 4.300 4.350 0.199 0.000 0.267 140 T C 1.656 176.399 174.700 0.071 0.000 1.039 140 T CA 0.724 62.846 62.100 0.037 0.000 1.142 140 T CB -0.289 68.532 68.868 -0.078 0.000 0.866 140 T HN 0.367 nan 8.240 nan 0.000 0.444 141 W N 1.912 123.203 121.300 -0.015 0.000 2.358 141 W HA -0.148 4.623 4.660 0.185 0.000 0.303 141 W C 2.549 179.079 176.519 0.018 0.000 1.208 141 W CA 1.180 58.523 57.345 -0.004 0.000 1.274 141 W CB -0.403 29.069 29.460 0.019 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.881 123.748 122.820 0.079 0.000 1.940 142 A HA -0.130 4.309 4.320 0.199 0.000 0.219 142 A C 2.117 179.647 177.584 -0.091 0.000 1.176 142 A CA 2.617 54.647 52.037 -0.012 0.000 0.631 142 A CB -1.253 17.783 19.000 0.060 0.000 0.814 142 A HN 0.319 nan 8.150 nan 0.000 0.446 143 A N -0.910 121.868 122.820 -0.071 0.000 1.930 143 A HA -0.078 4.361 4.320 0.199 0.000 0.217 143 A C 2.162 179.659 177.584 -0.146 0.000 1.175 143 A CA 1.765 53.757 52.037 -0.077 0.000 0.627 143 A CB -0.458 18.525 19.000 -0.030 0.000 0.815 143 A HN 0.440 nan 8.150 nan 0.000 0.443 144 M N -0.248 119.199 119.600 -0.256 0.000 2.117 144 M HA -0.164 4.435 4.480 0.199 0.000 0.262 144 M C 1.863 177.899 176.300 -0.440 0.000 1.065 144 M CA 1.551 56.629 55.300 -0.370 0.000 1.114 144 M CB -1.446 30.788 32.600 -0.609 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N -0.045 119.856 120.200 -0.498 0.000 2.153 145 E HA -0.177 4.292 4.350 0.199 0.000 0.194 145 E C 1.922 178.439 176.600 -0.138 0.000 0.988 145 E CA 0.749 56.974 56.400 -0.291 0.000 0.811 145 E CB -0.041 29.607 29.700 -0.088 0.000 0.746 145 E HN 0.471 nan 8.360 nan 0.000 0.466 146 E N 0.652 120.783 120.200 -0.116 0.000 2.153 146 E HA -0.165 4.304 4.350 0.199 0.000 0.194 146 E C 2.221 178.761 176.600 -0.100 0.000 0.988 146 E CA 0.679 57.037 56.400 -0.070 0.000 0.811 146 E CB -0.098 29.569 29.700 -0.055 0.000 0.746 146 E HN 0.370 nan 8.360 nan 0.000 0.466 147 L N 0.353 121.488 121.223 -0.147 0.000 2.083 147 L HA -0.154 4.305 4.340 0.199 0.000 0.209 147 L C 2.522 179.281 176.870 -0.186 0.000 1.083 147 L CA 0.688 55.433 54.840 -0.160 0.000 0.752 147 L CB -0.592 41.365 42.059 -0.169 0.000 0.899 147 L HN -0.024 nan 8.230 nan 0.000 0.433 148 V N -0.347 119.409 119.914 -0.263 0.000 2.307 148 V HA -0.258 3.981 4.120 0.199 0.000 0.245 148 V C 2.131 178.122 176.094 -0.171 0.000 1.045 148 V CA 1.806 63.911 62.300 -0.324 0.000 1.024 148 V CB -0.556 30.824 31.823 -0.737 0.000 0.651 148 V HN 0.395 nan 8.190 nan 0.000 0.449 149 D N 0.262 120.617 120.400 -0.075 0.000 2.133 149 D HA -0.185 4.575 4.640 0.199 0.000 0.195 149 D C 2.101 178.382 176.300 -0.031 0.000 0.997 149 D CA 1.415 55.419 54.000 0.008 0.000 0.840 149 D CB -0.181 40.639 40.800 0.033 0.000 0.947 149 D HN 0.562 nan 8.370 nan 0.000 0.452 150 E N -0.742 119.422 120.200 -0.060 0.000 2.489 150 E HA 0.179 4.648 4.350 0.199 0.000 0.193 150 E C 1.143 177.699 176.600 -0.073 0.000 1.057 150 E CA 0.355 56.718 56.400 -0.060 0.000 0.866 150 E CB 0.404 30.065 29.700 -0.065 0.000 0.916 150 E HN 0.301 nan 8.360 nan 0.000 0.500 151 G N 1.129 109.874 108.800 -0.091 0.000 2.159 151 G HA2 -0.260 3.820 3.960 0.199 0.000 0.256 151 G HA3 -0.260 3.820 3.960 0.199 0.000 0.256 151 G C 0.813 175.658 174.900 -0.091 0.000 0.977 151 G CA 0.135 45.175 45.100 -0.100 0.000 0.652 151 G HN 0.193 nan 8.290 nan 0.000 0.531 152 L N -0.053 121.107 121.223 -0.104 0.000 2.109 152 L HA 0.313 4.772 4.340 0.199 0.000 0.207 152 L C 1.739 178.547 176.870 -0.103 0.000 1.086 152 L CA 2.147 56.920 54.840 -0.111 0.000 0.760 152 L CB -0.541 41.419 42.059 -0.166 0.000 0.910 152 L HN 0.997 nan 8.230 nan 0.000 0.437 153 V N -4.999 114.838 119.914 -0.129 0.000 2.925 153 V HA 0.408 4.647 4.120 0.199 0.000 0.311 153 V C 0.643 176.657 176.094 -0.132 0.000 1.104 153 V CA -0.969 61.262 62.300 -0.115 0.000 0.954 153 V CB 2.110 33.841 31.823 -0.152 0.000 1.022 153 V HN 0.064 nan 8.190 nan 0.000 0.427 154 K N 2.149 122.489 120.400 -0.100 0.000 2.262 154 K HA 0.624 5.063 4.320 0.199 0.000 0.200 154 K C 0.582 177.103 176.600 -0.131 0.000 1.049 154 K CA 1.237 57.447 56.287 -0.128 0.000 0.979 154 K CB 0.711 33.147 32.500 -0.107 0.000 0.773 154 K HN 1.051 nan 8.250 nan 0.000 0.474 155 A N 1.293 124.048 122.820 -0.110 0.000 2.594 155 A HA 0.619 5.058 4.320 0.199 0.000 0.295 155 A C -1.170 176.376 177.584 -0.063 0.000 1.071 155 A CA -0.942 51.049 52.037 -0.076 0.000 0.685 155 A CB 1.110 20.130 19.000 0.034 0.000 1.285 155 A HN 0.221 nan 8.150 nan 0.000 0.405 156 I N -1.050 119.488 120.570 -0.053 0.000 2.785 156 I HA 1.005 5.294 4.170 0.199 0.000 0.302 156 I C 0.175 176.407 176.117 0.191 0.000 1.069 156 I CA -0.795 60.493 61.300 -0.020 0.000 1.045 156 I CB 2.297 40.118 38.000 -0.298 0.000 1.236 156 I HN 0.964 nan 8.210 nan 0.000 0.429 157 G N 3.646 112.565 108.800 0.198 0.000 2.706 157 G HA2 0.705 4.784 3.960 0.199 0.000 0.307 157 G HA3 0.705 4.784 3.960 0.199 0.000 0.307 157 G C -1.297 173.623 174.900 0.032 0.000 1.307 157 G CA -0.800 44.401 45.100 0.168 0.000 0.790 157 G HN 0.983 nan 8.290 nan 0.000 0.503 158 I N -2.794 117.653 120.570 -0.206 0.000 3.145 158 I HA 0.902 5.191 4.170 0.199 0.000 0.313 158 I C -0.902 175.046 176.117 -0.282 0.000 1.122 158 I CA -1.093 59.911 61.300 -0.494 0.000 0.987 158 I CB 2.213 39.429 38.000 -1.308 0.000 1.236 158 I HN 0.655 nan 8.210 nan 0.000 0.453 159 S N 2.028 117.618 115.700 -0.184 0.000 2.546 159 S HA 0.425 5.014 4.470 0.199 0.000 0.272 159 S C -0.352 174.266 174.600 0.031 0.000 1.140 159 S CA -0.478 57.691 58.200 -0.051 0.000 0.920 159 S CB 0.910 64.047 63.200 -0.105 0.000 1.083 159 S HN 0.934 nan 8.310 nan 0.000 0.476 160 N N 1.139 119.839 118.700 -0.000 0.000 2.741 160 N HA -0.148 4.711 4.740 0.199 0.000 0.250 160 N C -1.167 174.398 175.510 0.092 0.000 1.115 160 N CA 0.869 53.878 53.050 -0.068 0.000 0.724 160 N CB -1.459 36.574 38.487 -0.758 0.000 1.090 160 N HN 0.444 nan 8.380 nan 0.000 0.558 161 F N 1.800 121.691 119.950 -0.098 0.000 2.394 161 F HA 0.275 4.919 4.527 0.194 0.000 0.340 161 F C 1.421 177.195 175.800 -0.043 0.000 1.105 161 F CA -1.263 56.682 58.000 -0.092 0.000 1.124 161 F CB 0.695 39.643 39.000 -0.087 0.000 1.145 161 F HN 0.077 nan 8.300 nan 0.000 0.505 162 N N 0.912 119.625 118.700 0.021 0.000 2.347 162 N HA 0.045 4.904 4.740 0.199 0.000 0.253 162 N C 0.895 176.365 175.510 -0.067 0.000 1.274 162 N CA -0.005 53.046 53.050 0.002 0.000 0.941 162 N CB -0.058 38.389 38.487 -0.066 0.000 1.200 162 N HN 0.730 nan 8.380 nan 0.000 0.514 163 H N -1.167 117.695 119.070 -0.348 0.000 2.423 163 H HA 0.063 4.737 4.556 0.196 0.000 0.297 163 H C 1.336 176.352 175.328 -0.521 0.000 1.075 163 H CA 1.211 56.861 56.048 -0.664 0.000 1.342 163 H CB -0.131 28.919 29.762 -1.186 0.000 1.395 163 H HN 0.407 nan 8.280 nan 0.000 0.530 164 L N 0.269 120.915 121.223 -0.963 0.000 2.141 164 L HA -0.125 4.334 4.340 0.199 0.000 0.209 164 L C 2.551 179.236 176.870 -0.308 0.000 1.094 164 L CA 1.231 55.669 54.840 -0.671 0.000 0.763 164 L CB -0.400 41.319 42.059 -0.567 0.000 0.908 164 L HN 0.445 nan 8.230 nan 0.000 0.437 165 Q N -0.617 119.051 119.800 -0.220 0.000 2.123 165 Q HA -0.133 4.326 4.340 0.199 0.000 0.199 165 Q C 2.376 178.433 176.000 0.095 0.000 0.966 165 Q CA 1.178 56.927 55.803 -0.090 0.000 0.845 165 Q CB -0.084 28.517 28.738 -0.229 0.000 0.907 165 Q HN 0.332 nan 8.270 nan 0.000 0.439 166 V N 1.346 121.328 119.914 0.114 0.000 2.287 166 V HA -0.301 3.939 4.120 0.199 0.000 0.248 166 V C 2.193 178.320 176.094 0.054 0.000 1.053 166 V CA 2.216 64.584 62.300 0.113 0.000 1.027 166 V CB -0.629 31.355 31.823 0.268 0.000 0.646 166 V HN 0.426 nan 8.190 nan 0.000 0.447 167 E N -0.298 119.928 120.200 0.043 0.000 2.118 167 E HA -0.305 4.165 4.350 0.199 0.000 0.195 167 E C 2.233 178.821 176.600 -0.020 0.000 0.992 167 E CA 1.895 58.319 56.400 0.040 0.000 0.804 167 E CB -0.187 29.493 29.700 -0.034 0.000 0.741 167 E HN 0.591 nan 8.360 nan 0.000 0.458 168 M N 0.399 119.970 119.600 -0.048 0.000 2.080 168 M HA -0.212 4.387 4.480 0.199 0.000 0.260 168 M C 2.022 178.292 176.300 -0.051 0.000 1.068 168 M CA 1.666 56.940 55.300 -0.043 0.000 1.109 168 M CB -0.093 32.483 32.600 -0.039 0.000 1.342 168 M HN 0.188 nan 8.290 nan 0.000 0.405 169 I N 0.184 120.693 120.570 -0.101 0.000 2.202 169 I HA -0.324 3.965 4.170 0.199 0.000 0.242 169 I C 2.208 178.227 176.117 -0.164 0.000 1.091 169 I CA 1.197 62.361 61.300 -0.227 0.000 1.368 169 I CB -0.488 37.181 38.000 -0.552 0.000 1.058 169 I HN 0.358 nan 8.210 nan 0.000 0.410 170 L N 0.598 121.750 121.223 -0.117 0.000 2.127 170 L HA -0.213 4.247 4.340 0.199 0.000 0.211 170 L C 1.669 178.525 176.870 -0.025 0.000 1.089 170 L CA 1.149 55.953 54.840 -0.061 0.000 0.757 170 L CB -0.705 41.342 42.059 -0.020 0.000 0.899 170 L HN 0.354 nan 8.230 nan 0.000 0.434 171 N N -0.150 118.540 118.700 -0.017 0.000 2.398 171 N HA -0.033 4.826 4.740 0.199 0.000 0.188 171 N C 0.569 176.080 175.510 0.002 0.000 1.122 171 N CA 0.314 53.363 53.050 -0.003 0.000 0.866 171 N CB 0.032 38.518 38.487 -0.002 0.000 0.970 171 N HN 0.236 nan 8.380 nan 0.000 0.462 172 K N 2.238 122.640 120.400 0.003 0.000 2.447 172 K HA 0.027 4.467 4.320 0.199 0.000 0.281 172 K C -1.668 174.948 176.600 0.027 0.000 1.031 172 K CA -1.209 55.092 56.287 0.024 0.000 1.019 172 K CB 1.184 33.714 32.500 0.050 0.000 0.918 172 K HN -0.109 nan 8.250 nan 0.000 0.476 173 P HA -0.127 nan 4.420 nan 0.000 0.215 173 P C 0.721 178.033 177.300 0.020 0.000 1.153 173 P CA 1.276 64.386 63.100 0.018 0.000 0.853 173 P CB 0.130 31.839 31.700 0.015 0.000 0.788 174 G N -1.070 107.749 108.800 0.030 0.000 3.448 174 G HA2 0.148 4.228 3.960 0.199 0.000 0.261 174 G HA3 0.148 4.228 3.960 0.199 0.000 0.261 174 G C 0.094 175.021 174.900 0.046 0.000 1.173 174 G CA -0.267 44.850 45.100 0.029 0.000 0.835 174 G HN 0.163 nan 8.290 nan 0.000 0.534 175 L N 0.579 121.839 121.223 0.062 0.000 2.615 175 L HA 0.097 4.556 4.340 0.199 0.000 0.284 175 L C 1.231 178.128 176.870 0.044 0.000 1.237 175 L CA 0.459 55.363 54.840 0.106 0.000 0.905 175 L CB 0.691 42.803 42.059 0.088 0.000 1.149 175 L HN -0.060 nan 8.230 nan 0.000 0.499 176 K N 4.252 124.680 120.400 0.047 0.000 2.262 176 K HA 0.162 4.601 4.320 0.199 0.000 0.200 176 K C -0.601 175.754 176.600 -0.409 0.000 1.058 176 K CA 0.915 57.088 56.287 -0.189 0.000 0.974 176 K CB 0.217 32.604 32.500 -0.189 0.000 0.910 176 K HN 0.540 nan 8.250 nan 0.000 0.484 177 Y N 1.067 121.472 120.300 0.176 0.000 2.421 177 Y HA 0.327 4.998 4.550 0.201 0.000 0.339 177 Y C -0.117 175.993 175.900 0.350 0.000 0.996 177 Y CA -0.992 57.228 58.100 0.199 0.000 1.046 177 Y CB 1.639 40.177 38.460 0.130 0.000 1.226 177 Y HN -0.307 nan 8.280 nan 0.000 0.445 178 K N 4.214 124.819 120.400 0.342 0.000 2.295 178 K HA 0.268 4.707 4.320 0.199 0.000 0.270 178 K C -2.560 174.214 176.600 0.291 0.000 1.011 178 K CA -1.661 54.753 56.287 0.212 0.000 0.953 178 K CB 0.301 32.848 32.500 0.079 0.000 0.956 178 K HN 0.269 nan 8.250 nan 0.000 0.477 179 P HA -0.076 nan 4.420 nan 0.000 0.265 179 P C -0.485 176.862 177.300 0.078 0.000 1.193 179 P CA 0.291 63.441 63.100 0.084 0.000 0.765 179 P CB 0.906 32.429 31.700 -0.295 0.000 0.823 180 A N 3.312 126.204 122.820 0.121 0.000 1.975 180 A HA 0.166 4.605 4.320 0.199 0.000 0.215 180 A C 0.652 178.257 177.584 0.034 0.000 1.170 180 A CA 1.243 53.327 52.037 0.077 0.000 0.656 180 A CB 0.033 19.093 19.000 0.099 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N 0.177 120.105 119.914 0.024 0.000 2.971 181 V HA 0.386 4.626 4.120 0.199 0.000 0.309 181 V C -1.507 174.565 176.094 -0.036 0.000 1.130 181 V CA -0.985 61.318 62.300 0.005 0.000 0.964 181 V CB 2.049 33.893 31.823 0.036 0.000 1.029 181 V HN 0.384 nan 8.190 nan 0.000 0.427 182 N N 2.802 121.484 118.700 -0.031 0.000 2.442 182 N HA 0.305 5.164 4.740 0.199 0.000 0.274 182 N C -0.808 174.705 175.510 0.005 0.000 1.002 182 N CA -0.371 52.656 53.050 -0.039 0.000 0.910 182 N CB 1.918 40.397 38.487 -0.013 0.000 1.244 182 N HN 0.805 nan 8.380 nan 0.000 0.492 183 Q N 4.672 124.485 119.800 0.022 0.000 2.331 183 Q HA 0.489 4.948 4.340 0.199 0.000 0.257 183 Q C -0.614 175.459 176.000 0.122 0.000 0.957 183 Q CA -0.535 55.324 55.803 0.094 0.000 0.923 183 Q CB 0.501 29.314 28.738 0.125 0.000 1.212 183 Q HN 0.736 nan 8.270 nan 0.000 0.443 184 I N -0.220 120.347 120.570 -0.005 0.000 2.969 184 I HA 0.536 4.825 4.170 0.199 0.000 0.307 184 I C -0.681 174.939 176.117 -0.827 0.000 1.149 184 I CA -1.226 59.913 61.300 -0.268 0.000 1.008 184 I CB 2.082 40.003 38.000 -0.132 0.000 1.232 184 I HN 0.532 nan 8.210 nan 0.000 0.435 185 E N 2.674 122.095 120.200 -1.299 0.000 2.415 185 E HA 0.269 4.738 4.350 0.199 0.000 0.263 185 E C -1.477 174.820 176.600 -0.505 0.000 0.995 185 E CA -0.086 55.668 56.400 -1.076 0.000 0.915 185 E CB 0.959 30.300 29.700 -0.599 0.000 0.951 185 E HN 0.735 nan 8.360 nan 0.000 0.449 186 C N 5.425 124.525 119.300 -0.335 0.000 2.989 186 C HA 0.575 5.154 4.460 0.199 0.000 0.397 186 C C -1.796 173.110 174.990 -0.141 0.000 1.022 186 C CA -0.366 58.471 59.018 -0.302 0.000 1.232 186 C CB 0.124 27.745 27.740 -0.198 0.000 1.638 186 C HN 1.060 nan 8.230 nan 0.000 0.534 187 H N 2.337 121.466 119.070 0.100 0.000 2.917 187 H HA 0.476 5.146 4.556 0.191 0.000 0.299 187 H C -2.988 172.487 175.328 0.244 0.000 1.418 187 H CA -1.205 54.947 56.048 0.174 0.000 1.138 187 H CB -0.054 29.768 29.762 0.100 0.000 1.830 187 H HN 0.081 nan 8.280 nan 0.000 0.514 188 P HA -0.112 nan 4.420 nan 0.000 0.221 188 P C 0.273 177.835 177.300 0.436 0.000 1.145 188 P CA 1.369 64.629 63.100 0.267 0.000 0.795 188 P CB -0.003 31.694 31.700 -0.005 0.000 0.775 189 Y N -1.978 118.681 120.300 0.597 0.000 2.482 189 Y HA 0.347 5.018 4.550 0.201 0.000 0.270 189 Y C 1.020 177.158 175.900 0.397 0.000 1.152 189 Y CA -0.573 57.827 58.100 0.501 0.000 1.292 189 Y CB -0.212 38.602 38.460 0.589 0.000 1.070 189 Y HN -0.135 nan 8.280 nan 0.000 0.528 190 L N 0.454 121.822 121.223 0.241 0.000 2.457 190 L HA 0.279 4.738 4.340 0.199 0.000 0.259 190 L C 0.893 177.683 176.870 -0.134 0.000 1.377 190 L CA 0.070 54.884 54.840 -0.043 0.000 0.887 190 L CB 0.265 42.166 42.059 -0.263 0.000 1.085 190 L HN 0.071 nan 8.230 nan 0.000 0.509 191 T N -2.127 112.439 114.554 0.019 0.000 3.088 191 T HA 0.018 4.487 4.350 0.199 0.000 0.259 191 T C 0.681 175.352 174.700 -0.047 0.000 1.122 191 T CA 0.453 62.568 62.100 0.025 0.000 1.095 191 T CB -0.127 68.809 68.868 0.114 0.000 0.930 191 T HN 0.539 nan 8.240 nan 0.000 0.508 192 Q N 0.277 120.044 119.800 -0.055 0.000 2.487 192 Q HA -0.216 4.243 4.340 0.199 0.000 0.279 192 Q C 0.636 176.594 176.000 -0.071 0.000 1.228 192 Q CA 0.965 56.729 55.803 -0.064 0.000 0.873 192 Q CB -1.965 26.720 28.738 -0.088 0.000 1.260 192 Q HN 0.775 nan 8.270 nan 0.000 0.471 193 E N 0.531 120.685 120.200 -0.077 0.000 2.077 193 E HA -0.170 4.299 4.350 0.199 0.000 0.193 193 E C 1.642 178.147 176.600 -0.159 0.000 0.989 193 E CA 1.333 57.673 56.400 -0.100 0.000 0.800 193 E CB 0.051 29.701 29.700 -0.084 0.000 0.746 193 E HN 0.397 nan 8.360 nan 0.000 0.452 194 K N 0.305 120.547 120.400 -0.264 0.000 2.062 194 K HA -0.105 4.334 4.320 0.199 0.000 0.205 194 K C 2.156 178.536 176.600 -0.367 0.000 1.051 194 K CA 0.564 56.525 56.287 -0.543 0.000 0.941 194 K CB -0.077 31.719 32.500 -1.173 0.000 0.719 194 K HN 0.017 nan 8.250 nan 0.000 0.440 195 L N 1.512 122.694 121.223 -0.068 0.000 2.093 195 L HA -0.067 4.392 4.340 0.199 0.000 0.208 195 L C 1.840 178.806 176.870 0.160 0.000 1.085 195 L CA 1.399 56.377 54.840 0.230 0.000 0.755 195 L CB -0.165 42.044 42.059 0.250 0.000 0.904 195 L HN 0.119 nan 8.230 nan 0.000 0.435 196 I N -0.798 119.791 120.570 0.032 0.000 2.226 196 I HA -0.323 3.966 4.170 0.199 0.000 0.245 196 I C 2.574 178.690 176.117 -0.002 0.000 1.100 196 I CA 1.564 62.864 61.300 0.000 0.000 1.374 196 I CB -0.337 37.629 38.000 -0.057 0.000 1.057 196 I HN 0.466 nan 8.210 nan 0.000 0.413 197 Q N 0.483 120.268 119.800 -0.025 0.000 2.061 197 Q HA -0.296 4.163 4.340 0.199 0.000 0.204 197 Q C 2.360 178.372 176.000 0.020 0.000 0.984 197 Q CA 2.132 57.916 55.803 -0.031 0.000 0.846 197 Q CB -0.346 28.347 28.738 -0.074 0.000 0.902 197 Q HN 0.567 nan 8.270 nan 0.000 0.421 198 Y N 0.481 120.774 120.300 -0.012 0.000 2.070 198 Y HA -0.311 4.354 4.550 0.193 0.000 0.280 198 Y C 2.335 178.268 175.900 0.055 0.000 1.148 198 Y CA 1.951 60.093 58.100 0.071 0.000 1.125 198 Y CB -0.825 37.773 38.460 0.230 0.000 0.975 198 Y HN 0.279 nan 8.280 nan 0.000 0.492 199 C N 0.918 120.209 119.300 -0.014 0.000 2.413 199 C HA -0.223 4.356 4.460 0.199 0.000 0.276 199 C C 2.625 177.516 174.990 -0.166 0.000 1.236 199 C CA 1.593 60.531 59.018 -0.134 0.000 1.735 199 C CB -1.259 26.505 27.740 0.040 0.000 2.031 199 C HN 0.667 nan 8.230 nan 0.000 0.474 200 Q N 0.907 120.646 119.800 -0.101 0.000 2.119 200 Q HA -0.150 4.309 4.340 0.199 0.000 0.201 200 Q C 2.345 178.277 176.000 -0.114 0.000 0.972 200 Q CA 1.847 57.594 55.803 -0.092 0.000 0.847 200 Q CB -0.324 28.372 28.738 -0.069 0.000 0.903 200 Q HN 0.851 nan 8.270 nan 0.000 0.433 201 S N 0.331 115.948 115.700 -0.137 0.000 2.474 201 S HA -0.054 4.535 4.470 0.199 0.000 0.235 201 S C 1.486 175.987 174.600 -0.165 0.000 0.997 201 S CA 0.704 58.826 58.200 -0.129 0.000 0.949 201 S CB 0.119 63.254 63.200 -0.108 0.000 0.766 201 S HN 0.098 nan 8.310 nan 0.000 0.517 202 K N 0.740 120.992 120.400 -0.246 0.000 2.372 202 K HA 0.307 4.746 4.320 0.199 0.000 0.200 202 K C 1.185 177.699 176.600 -0.144 0.000 1.022 202 K CA 0.476 56.623 56.287 -0.232 0.000 1.125 202 K CB -0.131 32.139 32.500 -0.383 0.000 0.855 202 K HN 0.543 nan 8.250 nan 0.000 0.524 203 G N 2.048 110.780 108.800 -0.113 0.000 2.176 203 G HA2 -0.259 3.820 3.960 0.199 0.000 0.252 203 G HA3 -0.259 3.820 3.960 0.199 0.000 0.252 203 G C 0.014 174.878 174.900 -0.061 0.000 1.024 203 G CA 0.017 45.074 45.100 -0.071 0.000 0.755 203 G HN 0.312 nan 8.290 nan 0.000 0.507 204 I N 0.553 121.075 120.570 -0.080 0.000 2.354 204 I HA 0.353 4.642 4.170 0.199 0.000 0.292 204 I C 0.798 176.887 176.117 -0.047 0.000 0.989 204 I CA -1.146 60.119 61.300 -0.059 0.000 1.188 204 I CB 1.781 39.737 38.000 -0.074 0.000 1.342 204 I HN -0.120 nan 8.210 nan 0.000 0.457 205 V N 7.371 127.267 119.914 -0.031 0.000 2.614 205 V HA 0.124 4.363 4.120 0.199 0.000 0.291 205 V C 0.270 176.351 176.094 -0.022 0.000 1.049 205 V CA -0.356 61.925 62.300 -0.031 0.000 1.038 205 V CB 1.480 33.284 31.823 -0.031 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.331 124.230 119.914 -0.026 0.000 2.427 206 V HA 0.369 4.608 4.120 0.199 0.000 0.286 206 V C 0.332 176.421 176.094 -0.008 0.000 1.034 206 V CA -0.321 61.969 62.300 -0.017 0.000 0.893 206 V CB 1.838 33.643 31.823 -0.030 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.381 118.948 114.554 0.022 0.000 2.771 207 T HA 0.600 5.069 4.350 0.199 0.000 0.281 207 T C 0.139 174.869 174.700 0.049 0.000 0.982 207 T CA -0.238 61.897 62.100 0.059 0.000 0.978 207 T CB 1.425 70.367 68.868 0.123 0.000 0.930 207 T HN 0.872 nan 8.240 nan 0.000 0.447 208 A N 3.917 126.757 122.820 0.034 0.000 2.302 208 A HA 0.604 5.043 4.320 0.199 0.000 0.295 208 A C -0.331 177.332 177.584 0.133 0.000 1.235 208 A CA -0.643 51.400 52.037 0.010 0.000 0.876 208 A CB -0.328 18.659 19.000 -0.021 0.000 1.133 208 A HN 0.818 nan 8.150 nan 0.000 0.533 209 Y N 0.942 121.296 120.300 0.090 0.000 2.488 209 Y HA 0.575 5.179 4.550 0.091 0.000 0.325 209 Y C 0.569 176.579 175.900 0.183 0.000 1.204 209 Y CA -1.416 56.764 58.100 0.134 0.000 1.229 209 Y CB 0.404 38.947 38.460 0.139 0.000 1.274 209 Y HN 0.756 nan 8.280 nan 0.000 0.493 210 S N 1.409 117.442 115.700 0.555 0.000 3.559 210 S HA -0.129 4.461 4.470 0.199 0.000 0.369 210 S C -1.777 173.020 174.600 0.328 0.000 0.987 210 S CA 0.657 59.118 58.200 0.435 0.000 1.187 210 S CB -1.312 62.214 63.200 0.543 0.000 0.914 210 S HN 0.853 nan 8.310 nan 0.000 0.480 211 P HA -0.000 nan 4.420 nan 0.000 0.226 211 P C 0.920 178.317 177.300 0.162 0.000 1.153 211 P CA 0.733 63.964 63.100 0.218 0.000 0.777 211 P CB -0.014 31.784 31.700 0.163 0.000 0.794 212 L N -1.760 119.531 121.223 0.114 0.000 2.628 212 L HA 0.377 4.836 4.340 0.199 0.000 0.229 212 L C 1.468 178.337 176.870 -0.002 0.000 1.137 212 L CA 0.501 55.370 54.840 0.048 0.000 0.909 212 L CB -0.812 41.276 42.059 0.048 0.000 1.137 212 L HN 0.056 nan 8.230 nan 0.000 0.470 213 G N -0.210 108.576 108.800 -0.023 0.000 2.143 213 G HA2 -0.335 3.744 3.960 0.199 0.000 0.249 213 G HA3 -0.335 3.744 3.960 0.199 0.000 0.249 213 G C 0.527 175.457 174.900 0.050 0.000 0.981 213 G CA 0.309 45.359 45.100 -0.083 0.000 0.665 213 G HN 0.305 nan 8.290 nan 0.000 0.528 214 S N -0.141 115.611 115.700 0.086 0.000 3.524 214 S HA -0.157 4.432 4.470 0.199 0.000 0.377 214 S C 0.144 174.730 174.600 -0.024 0.000 0.949 214 S CA 1.171 59.413 58.200 0.070 0.000 1.264 214 S CB -0.308 63.013 63.200 0.202 0.000 0.918 214 S HN 0.704 nan 8.310 nan 0.000 0.517 215 P HA -0.091 nan 4.420 nan 0.000 0.222 215 P C 0.835 178.060 177.300 -0.124 0.000 1.147 215 P CA 1.478 64.550 63.100 -0.046 0.000 0.790 215 P CB -0.145 31.538 31.700 -0.028 0.000 0.780 216 D N -0.193 120.088 120.400 -0.197 0.000 2.340 216 D HA -0.062 4.697 4.640 0.199 0.000 0.220 216 D C 0.869 176.911 176.300 -0.431 0.000 1.039 216 D CA -0.179 53.649 54.000 -0.286 0.000 0.866 216 D CB -0.818 39.798 40.800 -0.307 0.000 0.913 216 D HN 0.276 nan 8.370 nan 0.000 0.523 217 R N 1.033 121.251 120.500 -0.469 0.000 2.585 217 R HA 0.086 4.545 4.340 0.199 0.000 0.275 217 R C -1.690 174.182 176.300 -0.713 0.000 1.018 217 R CA -0.764 54.899 56.100 -0.730 0.000 1.072 217 R CB -0.170 29.615 30.300 -0.859 0.000 0.953 217 R HN -0.113 nan 8.270 nan 0.000 0.419 218 P HA -0.099 nan 4.420 nan 0.000 0.223 218 P C 0.290 177.534 177.300 -0.093 0.000 1.151 218 P CA 0.995 63.958 63.100 -0.228 0.000 0.787 218 P CB -0.108 31.595 31.700 0.004 0.000 0.788 219 W N -0.850 120.502 121.300 0.087 0.000 3.316 219 W HA 0.666 5.435 4.660 0.182 0.000 0.327 219 W C 0.225 176.796 176.519 0.087 0.000 1.232 219 W CA -0.775 56.615 57.345 0.076 0.000 1.805 219 W CB -1.204 28.301 29.460 0.074 0.000 1.090 219 W HN -0.147 nan 8.180 nan 0.000 0.654 220 A N 2.223 124.972 122.820 -0.118 0.000 2.547 220 A HA 0.346 4.785 4.320 0.199 0.000 0.233 220 A C 0.169 177.818 177.584 0.109 0.000 1.067 220 A CA 0.122 52.173 52.037 0.024 0.000 0.763 220 A CB 0.189 19.163 19.000 -0.043 0.000 1.007 220 A HN 0.401 nan 8.150 nan 0.000 0.506 221 K N 2.600 123.092 120.400 0.153 0.000 2.259 221 K HA 0.478 4.917 4.320 0.199 0.000 0.249 221 K C -2.262 174.395 176.600 0.094 0.000 0.942 221 K CA -1.826 54.535 56.287 0.124 0.000 0.816 221 K CB 1.531 34.120 32.500 0.148 0.000 1.155 221 K HN 0.305 nan 8.250 nan 0.000 0.428 222 P HA -0.246 nan 4.420 nan 0.000 0.219 222 P C 0.482 177.801 177.300 0.031 0.000 1.146 222 P CA 1.355 64.478 63.100 0.037 0.000 0.808 222 P CB 0.264 31.978 31.700 0.024 0.000 0.779 223 E N -0.505 119.719 120.200 0.039 0.000 2.371 223 E HA -0.044 4.425 4.350 0.199 0.000 0.194 223 E C 0.036 176.634 176.600 -0.003 0.000 1.012 223 E CA 0.296 56.704 56.400 0.014 0.000 0.860 223 E CB -0.875 28.837 29.700 0.019 0.000 0.811 223 E HN 0.178 nan 8.360 nan 0.000 0.502 224 D N 3.643 124.077 120.400 0.057 0.000 2.472 224 D HA 0.110 4.869 4.640 0.199 0.000 0.237 224 D C -2.061 174.176 176.300 -0.105 0.000 1.141 224 D CA -1.084 52.957 54.000 0.069 0.000 0.875 224 D CB 0.233 41.225 40.800 0.320 0.000 1.192 224 D HN 0.026 nan 8.370 nan 0.000 0.450 225 P HA 0.034 nan 4.420 nan 0.000 0.266 225 P C -0.681 176.582 177.300 -0.061 0.000 1.193 225 P CA -0.016 62.822 63.100 -0.436 0.000 0.770 225 P CB 0.542 31.605 31.700 -1.062 0.000 0.836 226 S N 1.892 117.629 115.700 0.062 0.000 2.774 226 S HA 0.285 4.874 4.470 0.199 0.000 0.297 226 S C 0.911 175.584 174.600 0.121 0.000 1.143 226 S CA -0.663 57.604 58.200 0.112 0.000 1.090 226 S CB -0.137 63.089 63.200 0.043 0.000 1.019 226 S HN 0.291 nan 8.310 nan 0.000 0.482 227 L N 4.394 125.648 121.223 0.052 0.000 2.017 227 L HA -0.079 4.380 4.340 0.199 0.000 0.208 227 L C 2.121 178.962 176.870 -0.048 0.000 1.073 227 L CA 1.451 56.218 54.840 -0.122 0.000 0.745 227 L CB -0.338 41.559 42.059 -0.269 0.000 0.894 227 L HN 0.665 nan 8.230 nan 0.000 0.432 228 L N -0.688 120.523 121.223 -0.020 0.000 2.265 228 L HA -0.184 4.275 4.340 0.199 0.000 0.215 228 L C 1.816 178.682 176.870 -0.007 0.000 1.117 228 L CA 1.100 55.933 54.840 -0.012 0.000 0.782 228 L CB -0.242 41.814 42.059 -0.004 0.000 0.914 228 L HN 0.305 nan 8.230 nan 0.000 0.441 229 E N -1.376 118.823 120.200 -0.001 0.000 2.481 229 E HA -0.014 4.455 4.350 0.199 0.000 0.198 229 E C 0.076 176.670 176.600 -0.010 0.000 1.027 229 E CA -0.282 56.115 56.400 -0.006 0.000 0.900 229 E CB 0.290 29.986 29.700 -0.006 0.000 0.993 229 E HN 0.196 nan 8.360 nan 0.000 0.482 230 D N 2.126 122.524 120.400 -0.004 0.000 2.382 230 D HA -0.014 4.745 4.640 0.199 0.000 0.259 230 D C -1.398 174.882 176.300 -0.034 0.000 1.224 230 D CA -1.893 52.097 54.000 -0.017 0.000 0.894 230 D CB 1.259 42.062 40.800 0.005 0.000 1.127 230 D HN -0.029 nan 8.370 nan 0.000 0.487 231 P HA -0.085 nan 4.420 nan 0.000 0.223 231 P C 1.048 178.333 177.300 -0.025 0.000 1.151 231 P CA 0.707 63.787 63.100 -0.033 0.000 0.787 231 P CB 0.427 32.105 31.700 -0.037 0.000 0.788 232 R N -0.280 120.189 120.500 -0.052 0.000 2.092 232 R HA 0.043 4.502 4.340 0.199 0.000 0.231 232 R C 2.511 178.853 176.300 0.070 0.000 1.119 232 R CA 1.066 57.162 56.100 -0.007 0.000 0.970 232 R CB -0.694 29.534 30.300 -0.120 0.000 0.864 232 R HN 0.250 nan 8.270 nan 0.000 0.440 233 I N 0.929 121.526 120.570 0.046 0.000 2.353 233 I HA -0.196 4.093 4.170 0.199 0.000 0.248 233 I C 1.986 178.128 176.117 0.041 0.000 1.119 233 I CA 1.151 62.492 61.300 0.069 0.000 1.417 233 I CB -0.228 37.794 38.000 0.037 0.000 1.078 233 I HN 0.091 nan 8.210 nan 0.000 0.421 234 K N 1.298 121.709 120.400 0.018 0.000 2.063 234 K HA -0.154 4.285 4.320 0.199 0.000 0.208 234 K C 2.300 178.909 176.600 0.016 0.000 1.048 234 K CA 1.607 57.900 56.287 0.010 0.000 0.928 234 K CB -0.256 32.242 32.500 -0.003 0.000 0.713 234 K HN 0.315 nan 8.250 nan 0.000 0.442 235 A N 1.391 124.224 122.820 0.022 0.000 1.930 235 A HA -0.118 4.321 4.320 0.199 0.000 0.217 235 A C 2.101 179.705 177.584 0.033 0.000 1.175 235 A CA 1.143 53.192 52.037 0.020 0.000 0.627 235 A CB -0.505 18.508 19.000 0.022 0.000 0.815 235 A HN 0.164 nan 8.150 nan 0.000 0.443 236 I N -0.222 120.388 120.570 0.066 0.000 2.226 236 I HA -0.287 4.002 4.170 0.199 0.000 0.245 236 I C 2.975 179.187 176.117 0.159 0.000 1.100 236 I CA 1.051 62.418 61.300 0.111 0.000 1.374 236 I CB -0.330 37.744 38.000 0.124 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.769 123.648 122.820 0.098 0.000 1.877 237 A HA -0.181 4.258 4.320 0.199 0.000 0.216 237 A C 2.554 180.151 177.584 0.023 0.000 1.186 237 A CA 1.893 53.965 52.037 0.059 0.000 0.620 237 A CB -0.889 18.117 19.000 0.010 0.000 0.822 237 A HN 0.431 nan 8.150 nan 0.000 0.443 238 A N -0.207 122.615 122.820 0.003 0.000 1.940 238 A HA -0.198 4.241 4.320 0.199 0.000 0.219 238 A C 2.106 179.662 177.584 -0.046 0.000 1.176 238 A CA 2.092 54.116 52.037 -0.022 0.000 0.631 238 A CB -0.474 18.515 19.000 -0.019 0.000 0.814 238 A HN 0.574 nan 8.150 nan 0.000 0.446 239 K N -1.222 119.136 120.400 -0.070 0.000 2.209 239 K HA -0.175 4.264 4.320 0.199 0.000 0.204 239 K C 1.235 177.669 176.600 -0.278 0.000 1.048 239 K CA 1.482 57.662 56.287 -0.178 0.000 0.940 239 K CB -0.186 32.188 32.500 -0.211 0.000 0.729 239 K HN 0.676 nan 8.250 nan 0.000 0.451 240 H N -0.317 118.724 119.070 -0.049 0.000 2.586 240 H HA 0.143 4.819 4.556 0.201 0.000 0.273 240 H C -0.226 175.006 175.328 -0.159 0.000 0.997 240 H CA 0.265 56.260 56.048 -0.088 0.000 1.177 240 H CB 0.208 29.892 29.762 -0.131 0.000 1.471 240 H HN 0.295 nan 8.280 nan 0.000 0.538 241 N N 1.359 120.034 118.700 -0.042 0.000 2.740 241 N HA -0.152 4.707 4.740 0.199 0.000 0.248 241 N C -0.662 174.769 175.510 -0.131 0.000 1.062 241 N CA 0.518 53.528 53.050 -0.068 0.000 0.704 241 N CB -0.115 38.344 38.487 -0.047 0.000 0.968 241 N HN 0.184 nan 8.380 nan 0.000 0.547 242 K N -0.495 119.802 120.400 -0.171 0.000 2.378 242 K HA 0.537 4.977 4.320 0.199 0.000 0.244 242 K C 0.582 177.101 176.600 -0.136 0.000 1.039 242 K CA -0.509 55.624 56.287 -0.255 0.000 0.863 242 K CB 0.830 32.972 32.500 -0.597 0.000 1.326 242 K HN 0.147 nan 8.250 nan 0.000 0.460 243 T N -2.965 111.523 114.554 -0.110 0.000 2.874 243 T HA 0.064 4.533 4.350 0.199 0.000 0.281 243 T C 1.353 176.035 174.700 -0.031 0.000 0.994 243 T CA -0.091 61.979 62.100 -0.051 0.000 1.015 243 T CB 1.099 69.951 68.868 -0.025 0.000 1.028 243 T HN 0.517 nan 8.240 nan 0.000 0.523 244 T N 0.345 114.893 114.554 -0.010 0.000 2.746 244 T HA -0.101 4.368 4.350 0.199 0.000 0.267 244 T C 2.213 176.923 174.700 0.017 0.000 1.039 244 T CA 1.814 63.917 62.100 0.005 0.000 1.142 244 T CB -1.125 67.743 68.868 0.001 0.000 0.866 244 T HN 0.795 nan 8.240 nan 0.000 0.444 245 A N 0.789 123.620 122.820 0.018 0.000 1.908 245 A HA -0.165 4.274 4.320 0.199 0.000 0.218 245 A C 2.281 179.897 177.584 0.053 0.000 1.181 245 A CA 2.020 54.079 52.037 0.036 0.000 0.627 245 A CB -0.810 18.213 19.000 0.039 0.000 0.818 245 A HN 0.704 nan 8.150 nan 0.000 0.445 246 Q N -0.637 119.188 119.800 0.041 0.000 2.084 246 Q HA -0.115 4.344 4.340 0.199 0.000 0.202 246 Q C 2.128 178.232 176.000 0.174 0.000 0.978 246 Q CA 1.613 57.460 55.803 0.073 0.000 0.844 246 Q CB -0.361 28.368 28.738 -0.015 0.000 0.898 246 Q HN 0.497 nan 8.270 nan 0.000 0.426 247 V N 1.014 121.011 119.914 0.138 0.000 2.343 247 V HA -0.257 3.982 4.120 0.199 0.000 0.247 247 V C 2.114 178.291 176.094 0.138 0.000 1.051 247 V CA 1.550 63.960 62.300 0.183 0.000 1.036 247 V CB -0.442 31.443 31.823 0.104 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.904 120.379 121.223 0.100 0.000 2.201 248 L HA -0.137 4.322 4.340 0.199 0.000 0.212 248 L C 2.218 179.178 176.870 0.151 0.000 1.105 248 L CA 1.405 56.319 54.840 0.124 0.000 0.775 248 L CB -0.377 41.728 42.059 0.078 0.000 0.913 248 L HN 0.300 nan 8.230 nan 0.000 0.440 249 I N -0.898 119.731 120.570 0.098 0.000 2.400 249 I HA -0.182 4.107 4.170 0.199 0.000 0.248 249 I C 2.688 178.790 176.117 -0.025 0.000 1.109 249 I CA 0.523 61.847 61.300 0.041 0.000 1.425 249 I CB -0.108 37.903 38.000 0.018 0.000 1.094 249 I HN 0.122 nan 8.210 nan 0.000 0.425 250 R N 1.067 121.550 120.500 -0.027 0.000 2.115 250 R HA -0.202 4.257 4.340 0.199 0.000 0.230 250 R C 2.156 178.408 176.300 -0.080 0.000 1.111 250 R CA 1.455 57.452 56.100 -0.172 0.000 0.976 250 R CB -0.778 29.326 30.300 -0.327 0.000 0.870 250 R HN 0.259 nan 8.270 nan 0.000 0.445 251 F N 2.384 122.263 119.950 -0.118 0.000 2.043 251 F HA -0.092 4.556 4.527 0.200 0.000 0.297 251 F C -1.014 174.731 175.800 -0.091 0.000 1.121 251 F CA 1.325 59.269 58.000 -0.093 0.000 1.199 251 F CB -1.167 37.808 39.000 -0.041 0.000 0.968 251 F HN 0.088 nan 8.300 nan 0.000 0.478 252 P HA -0.184 nan 4.420 nan 0.000 0.218 252 P C 2.078 179.230 177.300 -0.247 0.000 1.149 252 P CA 1.892 64.772 63.100 -0.368 0.000 0.817 252 P CB -0.389 31.194 31.700 -0.195 0.000 0.785 253 M N -0.474 119.011 119.600 -0.190 0.000 2.149 253 M HA -0.179 4.420 4.480 0.199 0.000 0.261 253 M C 2.158 178.352 176.300 -0.177 0.000 1.064 253 M CA 1.845 57.038 55.300 -0.180 0.000 1.102 253 M CB -0.916 31.544 32.600 -0.233 0.000 1.369 253 M HN 0.042 nan 8.290 nan 0.000 0.408 254 Q N -0.233 119.452 119.800 -0.192 0.000 2.472 254 Q HA -0.033 4.426 4.340 0.199 0.000 0.208 254 Q C 1.188 177.092 176.000 -0.160 0.000 0.958 254 Q CA 0.477 56.184 55.803 -0.161 0.000 0.932 254 Q CB 0.087 28.741 28.738 -0.140 0.000 1.007 254 Q HN 0.513 nan 8.270 nan 0.000 0.508 255 R N 0.130 120.502 120.500 -0.213 0.000 2.388 255 R HA 0.122 4.581 4.340 0.199 0.000 0.247 255 R C -0.133 176.076 176.300 -0.151 0.000 0.931 255 R CA -0.051 55.926 56.100 -0.204 0.000 1.082 255 R CB -0.015 30.101 30.300 -0.306 0.000 1.135 255 R HN 0.248 nan 8.270 nan 0.000 0.525 256 N N 0.509 119.132 118.700 -0.129 0.000 2.747 256 N HA -0.155 4.704 4.740 0.199 0.000 0.249 256 N C -1.089 174.365 175.510 -0.093 0.000 1.107 256 N CA 0.169 53.160 53.050 -0.098 0.000 0.707 256 N CB -0.657 37.782 38.487 -0.080 0.000 1.054 256 N HN 0.162 nan 8.380 nan 0.000 0.555 257 L N -0.379 120.778 121.223 -0.110 0.000 2.352 257 L HA 0.650 5.109 4.340 0.199 0.000 0.269 257 L C 0.732 177.567 176.870 -0.059 0.000 1.034 257 L CA -1.192 53.594 54.840 -0.089 0.000 0.806 257 L CB 1.276 43.264 42.059 -0.117 0.000 1.244 257 L HN -0.232 nan 8.230 nan 0.000 0.447 258 V N 1.659 121.560 119.914 -0.021 0.000 2.686 258 V HA 0.429 4.668 4.120 0.199 0.000 0.295 258 V C -0.062 176.056 176.094 0.040 0.000 1.057 258 V CA -0.439 61.877 62.300 0.028 0.000 1.012 258 V CB 2.070 33.935 31.823 0.071 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.649 125.595 119.914 0.053 0.000 2.841 259 V HA 0.625 4.864 4.120 0.199 0.000 0.310 259 V C -0.627 175.506 176.094 0.066 0.000 1.090 259 V CA -0.561 61.772 62.300 0.055 0.000 0.930 259 V CB 2.103 33.938 31.823 0.019 0.000 1.014 259 V HN 0.803 nan 8.190 nan 0.000 0.425 260 I N 3.898 124.524 120.570 0.094 0.000 2.956 260 I HA 0.535 4.824 4.170 0.199 0.000 0.311 260 I C -2.590 173.603 176.117 0.126 0.000 1.436 260 I CA -1.751 59.595 61.300 0.076 0.000 0.872 260 I CB 1.269 39.305 38.000 0.061 0.000 2.099 260 I HN 0.372 nan 8.210 nan 0.000 0.624 261 P HA 0.003 nan 4.420 nan 0.000 0.266 261 P C -0.625 176.744 177.300 0.116 0.000 1.195 261 P CA 0.124 63.307 63.100 0.138 0.000 0.768 261 P CB 1.173 32.961 31.700 0.147 0.000 0.838 262 K N 2.025 122.474 120.400 0.082 0.000 2.159 262 K HA 0.477 4.916 4.320 0.199 0.000 0.266 262 K C -0.945 175.657 176.600 0.004 0.000 0.975 262 K CA -0.416 55.889 56.287 0.030 0.000 0.865 262 K CB 1.031 33.538 32.500 0.011 0.000 1.087 262 K HN 0.482 nan 8.250 nan 0.000 0.446 263 S N 2.142 117.827 115.700 -0.025 0.000 2.537 263 S HA 0.347 4.936 4.470 0.199 0.000 0.270 263 S C -0.046 174.516 174.600 -0.062 0.000 1.142 263 S CA -0.529 57.650 58.200 -0.036 0.000 0.870 263 S CB 1.231 64.428 63.200 -0.006 0.000 1.112 263 S HN 0.405 nan 8.310 nan 0.000 0.466 264 V N 0.769 120.646 119.914 -0.062 0.000 3.578 264 V HA 0.424 4.663 4.120 0.199 0.000 0.290 264 V C 0.417 176.483 176.094 -0.046 0.000 1.376 264 V CA 0.096 62.360 62.300 -0.060 0.000 1.083 264 V CB -0.032 31.754 31.823 -0.061 0.000 0.911 264 V HN 0.706 nan 8.190 nan 0.000 0.433 265 T N 3.619 118.152 114.554 -0.035 0.000 2.727 265 T HA 0.352 4.821 4.350 0.199 0.000 0.298 265 T C -1.719 172.975 174.700 -0.010 0.000 0.942 265 T CA -0.663 61.425 62.100 -0.021 0.000 0.997 265 T CB 1.551 70.410 68.868 -0.016 0.000 0.917 265 T HN 0.201 nan 8.240 nan 0.000 0.487 266 P HA -0.175 nan 4.420 nan 0.000 0.216 266 P C 1.631 178.945 177.300 0.023 0.000 1.153 266 P CA 0.735 63.836 63.100 0.001 0.000 0.858 266 P CB 0.269 31.968 31.700 -0.002 0.000 0.789 267 E N 0.105 120.319 120.200 0.023 0.000 2.077 267 E HA -0.215 4.254 4.350 0.199 0.000 0.193 267 E C 2.009 178.641 176.600 0.053 0.000 0.989 267 E CA 1.312 57.733 56.400 0.035 0.000 0.800 267 E CB -0.166 29.549 29.700 0.024 0.000 0.746 267 E HN 0.177 nan 8.360 nan 0.000 0.452 268 R N -0.046 120.480 120.500 0.043 0.000 2.090 268 R HA -0.003 4.456 4.340 0.199 0.000 0.228 268 R C 2.663 179.026 176.300 0.104 0.000 1.110 268 R CA 1.125 57.261 56.100 0.060 0.000 0.973 268 R CB -0.260 30.062 30.300 0.037 0.000 0.869 268 R HN 0.236 nan 8.270 nan 0.000 0.440 269 I N 0.726 121.348 120.570 0.088 0.000 2.151 269 I HA -0.324 3.965 4.170 0.199 0.000 0.243 269 I C 2.581 178.871 176.117 0.288 0.000 1.080 269 I CA 1.550 62.931 61.300 0.134 0.000 1.339 269 I CB -0.395 37.600 38.000 -0.008 0.000 1.039 269 I HN 0.218 nan 8.210 nan 0.000 0.409 270 A N -0.178 122.761 122.820 0.199 0.000 1.898 270 A HA -0.225 4.214 4.320 0.199 0.000 0.216 270 A C 2.350 180.068 177.584 0.223 0.000 1.181 270 A CA 1.526 53.695 52.037 0.221 0.000 0.620 270 A CB -0.590 18.490 19.000 0.133 0.000 0.819 270 A HN 0.445 nan 8.150 nan 0.000 0.442 271 E N 0.197 120.493 120.200 0.159 0.000 2.085 271 E HA -0.239 4.230 4.350 0.199 0.000 0.194 271 E C 1.412 178.102 176.600 0.149 0.000 0.994 271 E CA 1.478 57.953 56.400 0.125 0.000 0.801 271 E CB -0.190 29.558 29.700 0.081 0.000 0.743 271 E HN 0.536 nan 8.360 nan 0.000 0.453 272 N N -0.139 118.678 118.700 0.195 0.000 2.381 272 N HA -0.130 4.729 4.740 0.199 0.000 0.182 272 N C 1.253 176.879 175.510 0.193 0.000 1.025 272 N CA 0.570 53.737 53.050 0.195 0.000 0.888 272 N CB -0.338 38.302 38.487 0.255 0.000 0.965 272 N HN 0.174 nan 8.380 nan 0.000 0.438 273 F N 1.195 121.189 119.950 0.073 0.000 2.743 273 F HA 0.165 4.806 4.527 0.190 0.000 0.297 273 F C 0.572 176.418 175.800 0.076 0.000 1.131 273 F CA 0.314 58.286 58.000 -0.047 0.000 1.426 273 F CB 0.274 39.179 39.000 -0.159 0.000 1.116 273 F HN -0.215 nan 8.300 nan 0.000 0.583 274 K N 1.183 121.650 120.400 0.112 0.000 2.502 274 K HA 0.190 4.629 4.320 0.199 0.000 0.244 274 K C 0.330 176.963 176.600 0.055 0.000 1.249 274 K CA 0.056 56.401 56.287 0.098 0.000 1.193 274 K CB 0.142 32.711 32.500 0.115 0.000 1.674 274 K HN 0.156 nan 8.250 nan 0.000 0.302 275 V N -2.454 117.413 119.914 -0.080 0.000 3.166 275 V HA 0.236 4.475 4.120 0.199 0.000 0.332 275 V C 0.306 176.171 176.094 -0.381 0.000 1.434 275 V CA -0.255 61.975 62.300 -0.115 0.000 1.121 275 V CB -0.589 31.061 31.823 -0.289 0.000 1.062 275 V HN 0.293 nan 8.190 nan 0.000 0.489 276 F N 2.190 122.087 119.950 -0.088 0.000 2.653 276 F HA 0.365 5.008 4.527 0.195 0.000 0.304 276 F C 1.433 177.211 175.800 -0.037 0.000 1.092 276 F CA 0.058 57.985 58.000 -0.122 0.000 1.279 276 F CB 0.602 39.495 39.000 -0.179 0.000 1.044 276 F HN 0.374 nan 8.300 nan 0.000 0.564 277 D N -0.323 120.190 120.400 0.188 0.000 2.431 277 D HA 0.098 4.857 4.640 0.199 0.000 0.213 277 D C 0.048 176.495 176.300 0.244 0.000 1.130 277 D CA 0.037 54.145 54.000 0.180 0.000 0.834 277 D CB -0.391 40.503 40.800 0.156 0.000 0.985 277 D HN 0.179 nan 8.370 nan 0.000 0.504 278 F N -0.435 119.493 119.950 -0.037 0.000 2.711 278 F HA 0.704 5.349 4.527 0.197 0.000 0.313 278 F C -1.585 174.153 175.800 -0.102 0.000 1.141 278 F CA -1.468 56.500 58.000 -0.053 0.000 0.941 278 F CB 1.338 40.296 39.000 -0.071 0.000 1.349 278 F HN -0.135 nan 8.300 nan 0.000 0.464 279 E N 2.462 122.499 120.200 -0.272 0.000 2.272 279 E HA 0.553 5.022 4.350 0.199 0.000 0.269 279 E C -1.880 174.522 176.600 -0.330 0.000 0.877 279 E CA -0.898 55.254 56.400 -0.413 0.000 0.755 279 E CB 2.203 31.796 29.700 -0.179 0.000 1.192 279 E HN 0.881 nan 8.360 nan 0.000 0.422 280 L N 3.389 124.386 121.223 -0.377 0.000 2.410 280 L HA 0.186 4.645 4.340 0.199 0.000 0.273 280 L C 0.753 177.616 176.870 -0.012 0.000 1.152 280 L CA -0.328 54.417 54.840 -0.158 0.000 0.855 280 L CB 0.921 42.919 42.059 -0.102 0.000 1.129 280 L HN 0.683 nan 8.230 nan 0.000 0.463 281 S N 1.087 116.852 115.700 0.108 0.000 2.608 281 S HA 0.011 4.600 4.470 0.199 0.000 0.261 281 S C 1.290 175.914 174.600 0.041 0.000 1.314 281 S CA -0.047 58.201 58.200 0.081 0.000 0.992 281 S CB 1.409 64.674 63.200 0.108 0.000 0.935 281 S HN 0.683 nan 8.310 nan 0.000 0.564 282 S N 0.300 116.015 115.700 0.025 0.000 2.370 282 S HA -0.234 4.355 4.470 0.199 0.000 0.226 282 S C 1.994 176.602 174.600 0.013 0.000 1.033 282 S CA 1.887 60.095 58.200 0.014 0.000 1.011 282 S CB -0.860 62.344 63.200 0.007 0.000 0.852 282 S HN 0.816 nan 8.310 nan 0.000 0.457 283 Q N 1.369 121.178 119.800 0.016 0.000 2.084 283 Q HA -0.127 4.332 4.340 0.199 0.000 0.202 283 Q C 1.559 177.557 176.000 -0.004 0.000 0.978 283 Q CA 2.340 58.146 55.803 0.005 0.000 0.844 283 Q CB -0.697 28.047 28.738 0.010 0.000 0.898 283 Q HN 0.543 nan 8.270 nan 0.000 0.426 284 D N -0.712 119.705 120.400 0.027 0.000 2.104 284 D HA -0.179 4.580 4.640 0.199 0.000 0.194 284 D C 1.768 178.045 176.300 -0.039 0.000 0.994 284 D CA 1.354 55.364 54.000 0.016 0.000 0.830 284 D CB -0.132 40.728 40.800 0.101 0.000 0.959 284 D HN 0.321 nan 8.370 nan 0.000 0.452 285 M N 0.505 120.113 119.600 0.014 0.000 2.086 285 M HA -0.102 4.497 4.480 0.199 0.000 0.261 285 M C 2.272 178.589 176.300 0.028 0.000 1.067 285 M CA 1.198 56.544 55.300 0.076 0.000 1.116 285 M CB -1.383 31.276 32.600 0.097 0.000 1.348 285 M HN -0.034 nan 8.290 nan 0.000 0.407 286 T N 0.538 115.083 114.554 -0.016 0.000 2.746 286 T HA -0.118 4.351 4.350 0.199 0.000 0.267 286 T C 1.857 176.478 174.700 -0.131 0.000 1.039 286 T CA 1.995 64.069 62.100 -0.043 0.000 1.142 286 T CB -0.340 68.509 68.868 -0.031 0.000 0.866 286 T HN 0.408 nan 8.240 nan 0.000 0.444 287 T N 2.359 116.800 114.554 -0.188 0.000 2.708 287 T HA 0.018 4.487 4.350 0.199 0.000 0.266 287 T C 1.993 176.233 174.700 -0.767 0.000 1.037 287 T CA 0.953 62.833 62.100 -0.368 0.000 1.146 287 T CB -0.482 68.239 68.868 -0.245 0.000 0.865 287 T HN 0.231 nan 8.240 nan 0.000 0.435 288 L N 0.356 121.208 121.223 -0.618 0.000 2.046 288 L HA -0.040 4.419 4.340 0.199 0.000 0.208 288 L C 2.452 179.022 176.870 -0.501 0.000 1.077 288 L CA 1.041 55.410 54.840 -0.785 0.000 0.747 288 L CB -0.578 40.852 42.059 -1.048 0.000 0.896 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.413 120.703 121.223 -0.179 0.000 2.127 289 L HA -0.205 4.254 4.340 0.199 0.000 0.211 289 L C 2.742 179.605 176.870 -0.011 0.000 1.089 289 L CA 1.466 56.337 54.840 0.052 0.000 0.757 289 L CB -0.588 41.533 42.059 0.103 0.000 0.899 289 L HN 0.400 nan 8.230 nan 0.000 0.434 290 S N -1.378 114.237 115.700 -0.142 0.000 2.515 290 S HA -0.143 4.446 4.470 0.199 0.000 0.231 290 S C 1.590 176.260 174.600 0.116 0.000 0.987 290 S CA 0.430 58.599 58.200 -0.052 0.000 0.936 290 S CB -0.440 62.706 63.200 -0.090 0.000 0.766 290 S HN 0.381 nan 8.310 nan 0.000 0.528 291 Y N 2.002 122.352 120.300 0.084 0.000 2.529 291 Y HA 0.367 5.034 4.550 0.196 0.000 0.290 291 Y C 0.977 177.011 175.900 0.225 0.000 1.177 291 Y CA -1.562 56.630 58.100 0.152 0.000 1.305 291 Y CB -1.546 37.033 38.460 0.198 0.000 1.047 291 Y HN 0.337 nan 8.280 nan 0.000 0.522 292 N N 1.655 120.540 118.700 0.309 0.000 2.412 292 N HA -0.053 4.806 4.740 0.199 0.000 0.258 292 N C 0.665 176.307 175.510 0.220 0.000 1.236 292 N CA 0.495 53.709 53.050 0.273 0.000 0.882 292 N CB 0.450 39.043 38.487 0.177 0.000 1.066 292 N HN 0.178 nan 8.380 nan 0.000 0.465 293 R N 2.016 122.663 120.500 0.245 0.000 2.549 293 R HA 0.189 4.648 4.340 0.199 0.000 0.344 293 R C -0.410 176.022 176.300 0.221 0.000 0.979 293 R CA -0.452 55.752 56.100 0.174 0.000 1.140 293 R CB -0.074 30.271 30.300 0.074 0.000 1.377 293 R HN 0.613 nan 8.270 nan 0.000 0.541 294 N N 0.602 119.436 118.700 0.224 0.000 2.721 294 N HA -0.215 4.644 4.740 0.199 0.000 0.249 294 N C -1.116 174.548 175.510 0.256 0.000 1.072 294 N CA 0.988 54.148 53.050 0.185 0.000 0.710 294 N CB -1.178 37.388 38.487 0.131 0.000 0.993 294 N HN 0.374 nan 8.380 nan 0.000 0.547 295 W N 1.945 123.335 121.300 0.149 0.000 2.288 295 W HA 0.350 5.133 4.660 0.206 0.000 0.325 295 W C 0.519 177.183 176.519 0.241 0.000 1.019 295 W CA -0.868 56.584 57.345 0.178 0.000 1.403 295 W CB 0.381 29.950 29.460 0.181 0.000 1.226 295 W HN 0.002 nan 8.180 nan 0.000 0.391 296 R N 4.774 125.107 120.500 -0.277 0.000 2.254 296 R HA 0.281 4.740 4.340 0.199 0.000 0.318 296 R C 0.802 176.836 176.300 -0.443 0.000 1.031 296 R CA 0.012 55.941 56.100 -0.284 0.000 0.905 296 R CB 1.237 31.381 30.300 -0.261 0.000 1.050 296 R HN 0.552 nan 8.270 nan 0.000 0.456 297 V N 1.413 121.176 119.914 -0.252 0.000 3.307 297 V HA 0.165 4.404 4.120 0.199 0.000 0.253 297 V C 0.508 176.832 176.094 0.383 0.000 1.149 297 V CA 0.113 62.378 62.300 -0.057 0.000 1.112 297 V CB 0.356 32.154 31.823 -0.042 0.000 0.777 297 V HN 0.668 nan 8.190 nan 0.000 0.464 298 C N 2.545 122.069 119.300 0.372 0.000 2.242 298 C HA 0.885 5.464 4.460 0.199 0.000 0.317 298 C C 0.343 175.613 174.990 0.467 0.000 1.087 298 C CA 0.289 59.649 59.018 0.570 0.000 1.535 298 C CB -1.424 26.766 27.740 0.749 0.000 1.893 298 C HN 0.943 nan 8.230 nan 0.000 0.426 299 A N 5.340 128.256 122.820 0.160 0.000 2.586 299 A HA 0.798 5.237 4.320 0.199 0.000 0.291 299 A C -2.047 175.391 177.584 -0.244 0.000 1.062 299 A CA -0.469 51.663 52.037 0.159 0.000 0.666 299 A CB 0.840 20.033 19.000 0.322 0.000 1.281 299 A HN 0.658 nan 8.150 nan 0.000 0.421 300 L N 1.582 122.705 121.223 -0.168 0.000 2.409 300 L HA 0.362 4.821 4.340 0.199 0.000 0.272 300 L C 0.862 177.633 176.870 -0.165 0.000 0.980 300 L CA -0.745 53.924 54.840 -0.285 0.000 0.826 300 L CB 1.919 43.795 42.059 -0.306 0.000 1.268 300 L HN 0.846 nan 8.230 nan 0.000 0.407 301 L N 2.415 123.533 121.223 -0.175 0.000 2.079 301 L HA -0.195 4.264 4.340 0.199 0.000 0.210 301 L C 2.467 179.242 176.870 -0.159 0.000 1.081 301 L CA 2.415 57.168 54.840 -0.144 0.000 0.752 301 L CB -0.216 41.781 42.059 -0.104 0.000 0.896 301 L HN 0.873 nan 8.230 nan 0.000 0.433 302 S N -2.967 112.641 115.700 -0.155 0.000 2.469 302 S HA -0.163 4.426 4.470 0.199 0.000 0.238 302 S C 1.708 176.220 174.600 -0.146 0.000 0.998 302 S CA 0.984 59.100 58.200 -0.141 0.000 0.957 302 S CB -1.246 61.870 63.200 -0.140 0.000 0.764 302 S HN 0.526 nan 8.310 nan 0.000 0.514 303 C N 2.271 121.480 119.300 -0.152 0.000 2.906 303 C HA 0.284 4.863 4.460 0.199 0.000 0.274 303 C C 2.670 177.522 174.990 -0.230 0.000 1.257 303 C CA 0.167 59.127 59.018 -0.096 0.000 1.695 303 C CB -1.229 26.510 27.740 -0.002 0.000 1.958 303 C HN 0.831 nan 8.230 nan 0.000 0.619 304 T N -2.574 111.696 114.554 -0.473 0.000 3.072 304 T HA -0.088 4.381 4.350 0.199 0.000 0.266 304 T C 1.541 176.056 174.700 -0.309 0.000 1.127 304 T CA 1.543 63.123 62.100 -0.866 0.000 1.107 304 T CB -0.178 68.346 68.868 -0.574 0.000 0.910 304 T HN 0.361 nan 8.240 nan 0.000 0.513 305 S N -0.102 115.522 115.700 -0.128 0.000 2.540 305 S HA 0.124 4.713 4.470 0.199 0.000 0.218 305 S C 0.523 175.145 174.600 0.036 0.000 0.977 305 S CA -0.645 57.543 58.200 -0.021 0.000 0.918 305 S CB -0.480 62.689 63.200 -0.052 0.000 0.806 305 S HN 0.682 nan 8.310 nan 0.000 0.496 306 H N 2.896 121.955 119.070 -0.018 0.000 2.897 306 H HA 0.051 4.730 4.556 0.205 0.000 0.347 306 H C 1.439 176.803 175.328 0.060 0.000 1.068 306 H CA 0.951 57.014 56.048 0.025 0.000 1.426 306 H CB 0.907 30.706 29.762 0.061 0.000 1.410 306 H HN 0.334 nan 8.280 nan 0.000 0.597 307 K N 3.115 123.513 120.400 -0.004 0.000 2.211 307 K HA -0.124 4.316 4.320 0.199 0.000 0.204 307 K C 0.069 176.796 176.600 0.210 0.000 1.047 307 K CA 1.807 58.147 56.287 0.088 0.000 0.935 307 K CB 0.290 32.774 32.500 -0.026 0.000 0.728 307 K HN 0.449 nan 8.250 nan 0.000 0.452 308 D N 0.130 120.791 120.400 0.436 0.000 2.368 308 D HA -0.017 4.743 4.640 0.199 0.000 0.218 308 D C -0.543 175.731 176.300 -0.044 0.000 1.112 308 D CA -0.323 53.744 54.000 0.110 0.000 0.834 308 D CB -0.159 40.647 40.800 0.010 0.000 0.953 308 D HN 0.176 nan 8.370 nan 0.000 0.505 309 Y N 3.644 123.903 120.300 -0.068 0.000 2.805 309 Y HA -0.027 4.646 4.550 0.205 0.000 0.331 309 Y C -1.279 174.390 175.900 -0.386 0.000 1.241 309 Y CA -0.989 56.950 58.100 -0.268 0.000 1.546 309 Y CB 0.947 39.244 38.460 -0.271 0.000 1.248 309 Y HN -0.050 nan 8.280 nan 0.000 0.559 310 P HA -0.042 nan 4.420 nan 0.000 0.235 310 P C 0.117 177.035 177.300 -0.637 0.000 1.177 310 P CA 0.946 63.538 63.100 -0.847 0.000 0.785 310 P CB 0.232 31.369 31.700 -0.938 0.000 0.885 311 F N -1.148 118.371 119.950 -0.719 0.000 2.647 311 F HA 0.228 4.864 4.527 0.182 0.000 0.300 311 F C 1.990 177.787 175.800 -0.004 0.000 1.106 311 F CA -0.535 57.286 58.000 -0.298 0.000 1.313 311 F CB -0.959 37.881 39.000 -0.266 0.000 1.007 311 F HN -0.020 nan 8.300 nan 0.000 0.536 312 H N -0.510 118.720 119.070 0.266 0.000 2.470 312 H HA 0.083 4.761 4.556 0.203 0.000 0.289 312 H C 0.885 176.297 175.328 0.141 0.000 1.033 312 H CA 0.549 56.734 56.048 0.229 0.000 1.331 312 H CB 0.155 30.034 29.762 0.194 0.000 1.414 312 H HN 0.132 nan 8.280 nan 0.000 0.545 313 E N 1.237 121.560 120.200 0.204 0.000 2.390 313 E HA -0.049 4.420 4.350 0.199 0.000 0.261 313 E C 1.309 177.998 176.600 0.148 0.000 1.076 313 E CA -0.021 56.449 56.400 0.116 0.000 0.905 313 E CB 1.321 31.026 29.700 0.008 0.000 0.984 313 E HN 0.434 nan 8.360 nan 0.000 0.427 314 E N 1.560 121.848 120.200 0.147 0.000 2.085 314 E HA -0.177 4.292 4.350 0.199 0.000 0.194 314 E C 0.126 176.916 176.600 0.318 0.000 0.994 314 E CA 1.236 57.770 56.400 0.223 0.000 0.801 314 E CB 0.136 30.002 29.700 0.275 0.000 0.743 314 E HN 0.366 nan 8.360 nan 0.000 0.453 1001 M N 0.000 119.605 119.600 0.009 0.000 2.572 1001 M HA 0.000 4.599 4.480 0.199 0.000 0.227 1001 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1001 M CB 0.000 32.625 32.600 0.042 0.000 1.302 1001 M HN 0.000 nan 8.290 nan 0.000 0.411