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 3ksk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PXXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIYGSGG SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ DATA SEQUENCE VLLITGLTVL PGXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII DATA SEQUENCE AKYRQVPWIF AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN DATA SEQUENCE PKIPVKYVME HGTKIYGS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.065 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 H N 3.670 122.741 119.070 0.001 0.000 2.645 3 H HA 0.435 5.012 4.556 0.035 0.000 0.257 3 H C -2.300 173.031 175.328 0.004 0.000 1.269 3 H CA -2.080 53.968 56.048 -0.000 0.000 1.409 3 H CB 1.353 31.108 29.762 -0.013 0.000 1.434 3 H HN 0.173 nan 8.280 nan 0.000 0.505 4 P HA -0.104 nan 4.420 nan 0.000 0.218 4 P C 0.683 178.058 177.300 0.125 0.000 1.149 4 P CA 0.862 64.046 63.100 0.140 0.000 0.817 4 P CB 0.827 32.583 31.700 0.094 0.000 0.785 5 D N -0.447 120.079 120.400 0.210 0.000 2.183 5 D HA -0.053 4.608 4.640 0.034 0.000 0.203 5 D C 2.062 178.278 176.300 -0.140 0.000 0.969 5 D CA 0.531 54.585 54.000 0.090 0.000 0.842 5 D CB -0.733 40.211 40.800 0.241 0.000 0.957 5 D HN 0.151 nan 8.370 nan 0.000 0.484 6 L N 0.624 121.580 121.223 -0.446 0.000 2.072 6 L HA -0.122 4.238 4.340 0.034 0.000 0.205 6 L C 1.581 178.332 176.870 -0.199 0.000 1.079 6 L CA 0.949 55.488 54.840 -0.501 0.000 0.752 6 L CB -0.100 41.436 42.059 -0.871 0.000 0.906 6 L HN -0.053 nan 8.230 nan 0.000 0.436 7 N N 0.528 119.166 118.700 -0.104 0.000 2.137 7 N HA -0.256 4.504 4.740 0.034 0.000 0.190 7 N C 1.692 177.211 175.510 0.014 0.000 1.017 7 N CA 1.235 54.273 53.050 -0.020 0.000 0.859 7 N CB -0.277 38.221 38.487 0.020 0.000 1.002 7 N HN 0.165 nan 8.380 nan 0.000 0.428 8 K N 1.304 121.717 120.400 0.021 0.000 2.025 8 K HA 0.034 4.374 4.320 0.034 0.000 0.207 8 K C 1.984 178.648 176.600 0.106 0.000 1.049 8 K CA 0.664 56.988 56.287 0.062 0.000 0.933 8 K CB -0.746 31.789 32.500 0.057 0.000 0.714 8 K HN 0.188 nan 8.250 nan 0.000 0.438 9 L N 0.371 121.644 121.223 0.083 0.000 2.013 9 L HA -0.174 4.187 4.340 0.034 0.000 0.212 9 L C 2.074 179.061 176.870 0.195 0.000 1.073 9 L CA 1.543 56.492 54.840 0.181 0.000 0.753 9 L CB -0.264 41.842 42.059 0.078 0.000 0.890 9 L HN 0.224 nan 8.230 nan 0.000 0.432 10 L N -0.284 120.986 121.223 0.078 0.000 2.083 10 L HA -0.224 4.136 4.340 0.034 0.000 0.209 10 L C 2.641 179.590 176.870 0.132 0.000 1.083 10 L CA 1.805 56.689 54.840 0.074 0.000 0.752 10 L CB -0.820 41.240 42.059 0.002 0.000 0.899 10 L HN 0.503 nan 8.230 nan 0.000 0.433 11 E N 0.050 120.321 120.200 0.118 0.000 2.285 11 E HA -0.191 4.179 4.350 0.034 0.000 0.194 11 E C 2.012 178.714 176.600 0.171 0.000 0.997 11 E CA 0.713 57.187 56.400 0.123 0.000 0.845 11 E CB 0.126 29.887 29.700 0.102 0.000 0.782 11 E HN 0.295 nan 8.360 nan 0.000 0.491 12 L N 0.496 121.847 121.223 0.213 0.000 2.375 12 L HA 0.044 4.404 4.340 0.034 0.000 0.215 12 L C 1.928 178.893 176.870 0.158 0.000 1.108 12 L CA 0.788 55.773 54.840 0.242 0.000 0.830 12 L CB -1.340 40.873 42.059 0.258 0.000 0.959 12 L HN 0.384 nan 8.230 nan 0.000 0.457 13 W N 2.594 123.874 121.300 -0.033 0.000 2.302 13 W HA -0.250 4.436 4.660 0.043 0.000 0.320 13 W C -0.568 175.869 176.519 -0.136 0.000 1.241 13 W CA 1.827 59.117 57.345 -0.092 0.000 1.264 13 W CB -1.193 28.238 29.460 -0.049 0.000 1.154 13 W HN 0.158 nan 8.180 nan 0.000 0.483 14 P HA -0.187 nan 4.420 nan 0.000 0.217 14 P C 0.704 177.700 177.300 -0.507 0.000 1.148 14 P CA 2.299 65.162 63.100 -0.394 0.000 0.828 14 P CB -0.443 31.002 31.700 -0.425 0.000 0.783 15 H N -1.903 116.999 119.070 -0.281 0.000 2.470 15 H HA 0.034 4.605 4.556 0.025 0.000 0.289 15 H C 1.848 177.018 175.328 -0.263 0.000 1.033 15 H CA 0.341 56.230 56.048 -0.265 0.000 1.331 15 H CB -0.453 29.086 29.762 -0.371 0.000 1.414 15 H HN 0.023 nan 8.280 nan 0.000 0.545 16 I N 0.859 121.226 120.570 -0.338 0.000 2.252 16 I HA -0.208 3.982 4.170 0.034 0.000 0.245 16 I C 2.360 178.169 176.117 -0.514 0.000 1.102 16 I CA 1.238 62.247 61.300 -0.485 0.000 1.385 16 I CB -0.873 36.636 38.000 -0.819 0.000 1.064 16 I HN 0.288 nan 8.210 nan 0.000 0.414 17 Q N 1.361 120.731 119.800 -0.717 0.000 2.050 17 Q HA -0.210 4.150 4.340 0.034 0.000 0.202 17 Q C 2.102 177.950 176.000 -0.254 0.000 0.980 17 Q CA 1.828 57.323 55.803 -0.514 0.000 0.840 17 Q CB -0.134 28.289 28.738 -0.526 0.000 0.898 17 Q HN 0.482 nan 8.270 nan 0.000 0.424 18 E N -1.180 118.907 120.200 -0.188 0.000 2.058 18 E HA -0.238 4.133 4.350 0.034 0.000 0.194 18 E C 1.800 178.386 176.600 -0.023 0.000 0.997 18 E CA 1.302 57.656 56.400 -0.077 0.000 0.801 18 E CB -0.337 29.350 29.700 -0.021 0.000 0.746 18 E HN 0.460 nan 8.360 nan 0.000 0.450 19 Y N 1.529 121.754 120.300 -0.125 0.000 2.165 19 Y HA -0.348 4.220 4.550 0.029 0.000 0.286 19 Y C 2.628 178.428 175.900 -0.167 0.000 1.155 19 Y CA 2.148 60.185 58.100 -0.105 0.000 1.164 19 Y CB -0.016 38.402 38.460 -0.070 0.000 0.978 19 Y HN 0.029 nan 8.280 nan 0.000 0.513 20 Q N 0.730 120.468 119.800 -0.103 0.000 2.030 20 Q HA -0.218 4.142 4.340 0.034 0.000 0.204 20 Q C 1.703 177.602 176.000 -0.169 0.000 0.986 20 Q CA 2.389 58.077 55.803 -0.192 0.000 0.843 20 Q CB -0.564 28.034 28.738 -0.233 0.000 0.904 20 Q HN 0.444 nan 8.270 nan 0.000 0.420 21 D N -0.149 120.170 120.400 -0.135 0.000 2.133 21 D HA -0.192 4.468 4.640 0.034 0.000 0.192 21 D C 1.808 178.045 176.300 -0.105 0.000 1.001 21 D CA 1.433 55.371 54.000 -0.103 0.000 0.844 21 D CB -0.441 40.310 40.800 -0.081 0.000 0.944 21 D HN 0.309 nan 8.370 nan 0.000 0.447 22 L N 0.673 121.820 121.223 -0.126 0.000 2.083 22 L HA -0.058 4.303 4.340 0.034 0.000 0.209 22 L C 2.098 178.899 176.870 -0.115 0.000 1.083 22 L CA 1.781 56.556 54.840 -0.108 0.000 0.752 22 L CB -0.835 41.118 42.059 -0.176 0.000 0.899 22 L HN -0.007 nan 8.230 nan 0.000 0.433 23 A N -0.692 121.977 122.820 -0.252 0.000 1.902 23 A HA -0.165 4.175 4.320 0.034 0.000 0.217 23 A C 2.303 179.813 177.584 -0.124 0.000 1.181 23 A CA 1.874 53.772 52.037 -0.232 0.000 0.623 23 A CB -0.861 17.956 19.000 -0.305 0.000 0.818 23 A HN 0.478 nan 8.150 nan 0.000 0.443 24 L N -0.533 120.618 121.223 -0.121 0.000 2.046 24 L HA -0.219 4.141 4.340 0.034 0.000 0.208 24 L C 2.634 179.440 176.870 -0.106 0.000 1.077 24 L CA 2.001 56.783 54.840 -0.097 0.000 0.747 24 L CB -0.308 41.701 42.059 -0.085 0.000 0.896 24 L HN 0.494 nan 8.230 nan 0.000 0.432 25 K N -0.895 119.427 120.400 -0.129 0.000 2.152 25 K HA -0.200 4.141 4.320 0.034 0.000 0.206 25 K C 1.465 177.826 176.600 -0.398 0.000 1.048 25 K CA 1.302 57.452 56.287 -0.229 0.000 0.933 25 K CB -0.015 32.349 32.500 -0.228 0.000 0.721 25 K HN 0.456 nan 8.250 nan 0.000 0.447 26 H N -1.290 117.682 119.070 -0.165 0.000 2.519 26 H HA 0.141 4.712 4.556 0.025 0.000 0.289 26 H C 0.690 175.935 175.328 -0.139 0.000 1.040 26 H CA 0.642 56.583 56.048 -0.178 0.000 1.165 26 H CB 0.934 30.555 29.762 -0.235 0.000 1.462 26 H HN 0.553 nan 8.280 nan 0.000 0.555 27 G N 1.489 110.249 108.800 -0.065 0.000 2.143 27 G HA2 -0.258 3.722 3.960 0.034 0.000 0.249 27 G HA3 -0.258 3.722 3.960 0.034 0.000 0.249 27 G C 0.117 174.988 174.900 -0.050 0.000 0.981 27 G CA -0.085 44.982 45.100 -0.054 0.000 0.665 27 G HN 0.347 nan 8.290 nan 0.000 0.528 28 I N 1.021 121.552 120.570 -0.064 0.000 2.355 28 I HA 0.283 4.473 4.170 0.034 0.000 0.288 28 I C 1.015 177.087 176.117 -0.075 0.000 0.999 28 I CA -1.038 60.217 61.300 -0.074 0.000 1.163 28 I CB 1.306 39.239 38.000 -0.111 0.000 1.316 28 I HN -0.065 nan 8.210 nan 0.000 0.454 29 N N 3.246 121.916 118.700 -0.050 0.000 2.270 29 N HA -0.070 4.691 4.740 0.034 0.000 0.181 29 N C 0.057 175.543 175.510 -0.040 0.000 1.016 29 N CA 1.148 54.176 53.050 -0.037 0.000 0.870 29 N CB 0.134 38.613 38.487 -0.013 0.000 0.979 29 N HN 0.550 nan 8.380 nan 0.000 0.431 30 D N -0.201 120.172 120.400 -0.044 0.000 2.736 30 D HA 0.132 4.792 4.640 0.034 0.000 0.243 30 D C 1.250 177.499 176.300 -0.084 0.000 1.304 30 D CA -0.413 53.562 54.000 -0.043 0.000 0.934 30 D CB 1.366 42.182 40.800 0.026 0.000 1.382 30 D HN 0.015 nan 8.370 nan 0.000 0.571 31 I N 0.109 120.556 120.570 -0.204 0.000 2.454 31 I HA -0.031 4.160 4.170 0.034 0.000 0.254 31 I C 0.941 177.067 176.117 0.015 0.000 1.156 31 I CA 0.970 62.123 61.300 -0.244 0.000 1.433 31 I CB -0.346 37.449 38.000 -0.342 0.000 1.082 31 I HN 0.130 nan 8.210 nan 0.000 0.432 32 F N 1.217 121.280 119.950 0.187 0.000 2.663 32 F HA 0.384 4.933 4.527 0.037 0.000 0.299 32 F C 0.842 176.715 175.800 0.122 0.000 1.143 32 F CA -0.264 57.862 58.000 0.209 0.000 1.387 32 F CB 0.173 39.248 39.000 0.124 0.000 1.019 32 F HN 0.221 nan 8.300 nan 0.000 0.523 33 Q N -0.027 119.916 119.800 0.238 0.000 2.435 33 Q HA 0.140 4.500 4.340 0.034 0.000 0.282 33 Q C -0.915 175.144 176.000 0.099 0.000 1.020 33 Q CA -0.777 55.118 55.803 0.152 0.000 0.820 33 Q CB 1.873 30.684 28.738 0.121 0.000 1.436 33 Q HN 0.137 nan 8.270 nan 0.000 0.395 34 D N 2.530 122.981 120.400 0.085 0.000 2.701 34 D HA -0.233 4.427 4.640 0.034 0.000 0.235 34 D C -0.548 175.780 176.300 0.047 0.000 1.155 34 D CA 1.165 55.200 54.000 0.059 0.000 0.649 34 D CB -0.842 39.983 40.800 0.041 0.000 1.050 34 D HN 0.806 nan 8.370 nan 0.000 0.425 35 N N -2.228 116.508 118.700 0.061 0.000 2.714 35 N HA -0.224 4.536 4.740 0.034 0.000 0.250 35 N C 1.465 176.925 175.510 -0.084 0.000 1.117 35 N CA 1.028 54.081 53.050 0.006 0.000 0.719 35 N CB -1.450 37.030 38.487 -0.012 0.000 1.081 35 N HN 0.608 nan 8.380 nan 0.000 0.557 36 G N 0.526 109.286 108.800 -0.066 0.000 2.529 36 G HA2 -0.255 3.725 3.960 0.034 0.000 0.219 36 G HA3 -0.255 3.725 3.960 0.034 0.000 0.219 36 G C 1.502 176.196 174.900 -0.344 0.000 1.177 36 G CA 1.549 46.556 45.100 -0.155 0.000 0.773 36 G HN 0.507 nan 8.290 nan 0.000 0.573 37 G N -0.072 108.294 108.800 -0.722 0.000 2.471 37 G HA2 -0.037 3.944 3.960 0.034 0.000 0.219 37 G HA3 -0.037 3.944 3.960 0.034 0.000 0.219 37 G C 1.803 176.246 174.900 -0.762 0.000 1.125 37 G CA 1.075 45.384 45.100 -1.318 0.000 0.775 37 G HN 0.495 nan 8.290 nan 0.000 0.548 38 K N -0.686 119.408 120.400 -0.509 0.000 2.044 38 K HA 0.155 4.495 4.320 0.034 0.000 0.204 38 K C 2.224 178.733 176.600 -0.153 0.000 1.045 38 K CA 0.316 56.397 56.287 -0.344 0.000 0.951 38 K CB -0.310 31.678 32.500 -0.853 0.000 0.738 38 K HN 0.181 nan 8.250 nan 0.000 0.443 39 L N 1.835 122.990 121.223 -0.114 0.000 2.129 39 L HA -0.164 4.196 4.340 0.034 0.000 0.212 39 L C 1.986 178.813 176.870 -0.073 0.000 1.087 39 L CA 1.347 56.182 54.840 -0.007 0.000 0.757 39 L CB -0.560 41.482 42.059 -0.028 0.000 0.896 39 L HN 0.123 nan 8.230 nan 0.000 0.434 40 L N -0.566 120.560 121.223 -0.161 0.000 2.017 40 L HA -0.245 4.115 4.340 0.034 0.000 0.208 40 L C 2.495 179.252 176.870 -0.188 0.000 1.073 40 L CA 1.804 56.509 54.840 -0.225 0.000 0.745 40 L CB -0.749 41.093 42.059 -0.362 0.000 0.894 40 L HN 0.447 nan 8.230 nan 0.000 0.432 41 Q N -1.115 118.617 119.800 -0.114 0.000 2.029 41 Q HA -0.254 4.107 4.340 0.034 0.000 0.209 41 Q C 2.142 178.091 176.000 -0.084 0.000 0.999 41 Q CA 2.425 58.169 55.803 -0.099 0.000 0.857 41 Q CB -0.720 27.973 28.738 -0.075 0.000 0.926 41 Q HN 0.449 nan 8.270 nan 0.000 0.415 42 V N 1.283 121.186 119.914 -0.017 0.000 2.278 42 V HA -0.296 3.844 4.120 0.034 0.000 0.251 42 V C 2.248 178.291 176.094 -0.086 0.000 1.062 42 V CA 1.847 64.128 62.300 -0.032 0.000 1.038 42 V CB -0.635 31.203 31.823 0.026 0.000 0.646 42 V HN 0.354 nan 8.190 nan 0.000 0.447 43 L N -1.050 120.109 121.223 -0.106 0.000 2.093 43 L HA -0.158 4.203 4.340 0.034 0.000 0.208 43 L C 2.345 179.126 176.870 -0.148 0.000 1.085 43 L CA 1.358 56.123 54.840 -0.126 0.000 0.755 43 L CB -0.449 41.527 42.059 -0.139 0.000 0.904 43 L HN 0.321 nan 8.230 nan 0.000 0.435 44 L N -0.702 120.407 121.223 -0.190 0.000 2.131 44 L HA -0.150 4.210 4.340 0.034 0.000 0.206 44 L C 2.444 179.264 176.870 -0.082 0.000 1.087 44 L CA 1.032 55.769 54.840 -0.172 0.000 0.767 44 L CB -0.293 41.626 42.059 -0.233 0.000 0.917 44 L HN 0.207 nan 8.230 nan 0.000 0.441 45 I N 0.111 120.626 120.570 -0.091 0.000 2.163 45 I HA -0.259 3.932 4.170 0.034 0.000 0.240 45 I C 2.700 178.778 176.117 -0.065 0.000 1.081 45 I CA 1.977 63.233 61.300 -0.074 0.000 1.353 45 I CB -0.509 37.438 38.000 -0.088 0.000 1.054 45 I HN 0.376 nan 8.210 nan 0.000 0.407 46 T N -1.711 112.792 114.554 -0.085 0.000 2.995 46 T HA 0.093 4.464 4.350 0.034 0.000 0.269 46 T C 1.628 176.291 174.700 -0.062 0.000 1.091 46 T CA 0.675 62.718 62.100 -0.096 0.000 1.128 46 T CB -0.105 68.674 68.868 -0.149 0.000 0.891 46 T HN 0.581 nan 8.240 nan 0.000 0.492 47 G N 1.122 109.905 108.800 -0.029 0.000 2.137 47 G HA2 -0.189 3.792 3.960 0.034 0.000 0.237 47 G HA3 -0.189 3.792 3.960 0.034 0.000 0.237 47 G C -0.117 174.796 174.900 0.021 0.000 1.002 47 G CA 0.108 45.224 45.100 0.027 0.000 0.702 47 G HN 0.632 nan 8.290 nan 0.000 0.515 48 L N 0.728 121.935 121.223 -0.027 0.000 2.375 48 L HA 0.543 4.904 4.340 0.034 0.000 0.271 48 L C 0.585 177.454 176.870 -0.000 0.000 1.107 48 L CA -0.437 54.388 54.840 -0.026 0.000 0.806 48 L CB 1.446 43.450 42.059 -0.093 0.000 1.146 48 L HN 0.112 nan 8.230 nan 0.000 0.447 49 T N 2.004 116.572 114.554 0.023 0.000 2.749 49 T HA 0.241 4.611 4.350 0.034 0.000 0.287 49 T C -0.212 174.495 174.700 0.012 0.000 0.970 49 T CA -0.313 61.799 62.100 0.020 0.000 0.980 49 T CB 1.793 70.677 68.868 0.027 0.000 0.924 49 T HN 0.297 nan 8.240 nan 0.000 0.456 50 V N 5.193 125.105 119.914 -0.004 0.000 2.686 50 V HA 0.350 4.490 4.120 0.034 0.000 0.295 50 V C -0.629 175.462 176.094 -0.005 0.000 1.055 50 V CA -0.525 61.769 62.300 -0.010 0.000 1.050 50 V CB 0.632 32.442 31.823 -0.022 0.000 0.984 50 V HN 0.576 nan 8.190 nan 0.000 0.482 51 L N 9.103 130.324 121.223 -0.003 0.000 2.295 51 L HA 0.590 4.951 4.340 0.034 0.000 0.285 51 L C -1.430 175.436 176.870 -0.007 0.000 1.035 51 L CA -1.822 53.017 54.840 -0.003 0.000 0.806 51 L CB 0.825 42.885 42.059 0.001 0.000 1.214 51 L HN 0.633 nan 8.230 nan 0.000 0.426 57 N N 0.979 119.672 118.700 -0.011 0.000 2.476 57 N HA 0.397 5.157 4.740 0.034 0.000 0.275 57 N C -0.113 175.382 175.510 -0.024 0.000 1.190 57 N CA -0.510 52.526 53.050 -0.023 0.000 0.977 57 N CB 1.611 40.083 38.487 -0.025 0.000 1.200 57 N HN 0.236 nan 8.380 nan 0.000 0.515 58 D N -0.203 120.170 120.400 -0.044 0.000 2.305 58 D HA 0.126 4.786 4.640 0.034 0.000 0.206 58 D C -0.015 176.282 176.300 -0.006 0.000 0.974 58 D CA 0.693 54.669 54.000 -0.039 0.000 0.871 58 D CB 0.345 41.093 40.800 -0.086 0.000 0.947 58 D HN 0.479 nan 8.370 nan 0.000 0.516 59 A N -0.194 122.650 122.820 0.040 0.000 2.599 59 A HA 0.582 4.923 4.320 0.034 0.000 0.290 59 A C -1.725 175.956 177.584 0.162 0.000 1.101 59 A CA -0.568 51.515 52.037 0.076 0.000 0.674 59 A CB 2.053 21.079 19.000 0.043 0.000 1.277 59 A HN -0.066 nan 8.150 nan 0.000 0.419 60 V N 1.363 121.369 119.914 0.153 0.000 2.808 60 V HA 0.616 4.756 4.120 0.034 0.000 0.308 60 V C -1.449 174.752 176.094 0.178 0.000 1.099 60 V CA -0.297 62.103 62.300 0.165 0.000 0.920 60 V CB 2.016 33.881 31.823 0.071 0.000 1.014 60 V HN 1.271 nan 8.190 nan 0.000 0.425 61 D N 3.942 124.489 120.400 0.245 0.000 2.451 61 D HA 0.256 4.917 4.640 0.034 0.000 0.259 61 D C 0.536 176.898 176.300 0.103 0.000 1.201 61 D CA -0.459 53.645 54.000 0.172 0.000 1.028 61 D CB 0.473 41.405 40.800 0.219 0.000 1.095 61 D HN 0.343 nan 8.370 nan 0.000 0.539 62 N N -0.888 117.860 118.700 0.080 0.000 2.550 62 N HA 0.029 4.789 4.740 0.034 0.000 0.186 62 N C 0.937 176.475 175.510 0.048 0.000 1.110 62 N CA 0.737 53.822 53.050 0.058 0.000 0.912 62 N CB -0.089 38.428 38.487 0.051 0.000 0.968 62 N HN 0.578 nan 8.380 nan 0.000 0.448 63 A N -0.581 122.273 122.820 0.055 0.000 2.308 63 A HA 0.486 4.826 4.320 0.034 0.000 0.217 63 A C 1.557 179.159 177.584 0.030 0.000 1.216 63 A CA 0.648 52.709 52.037 0.041 0.000 0.864 63 A CB -0.015 19.012 19.000 0.045 0.000 0.902 63 A HN 0.251 nan 8.150 nan 0.000 0.499 64 G N -1.045 107.776 108.800 0.034 0.000 2.194 64 G HA2 -0.263 3.718 3.960 0.034 0.000 0.236 64 G HA3 -0.263 3.718 3.960 0.034 0.000 0.236 64 G C 0.308 175.202 174.900 -0.011 0.000 0.987 64 G CA 0.388 45.496 45.100 0.014 0.000 0.635 64 G HN 0.798 nan 8.290 nan 0.000 0.520 65 Q N 1.631 121.418 119.800 -0.021 0.000 2.337 65 Q HA 0.551 4.911 4.340 0.034 0.000 0.270 65 Q C 0.341 176.206 176.000 -0.224 0.000 1.002 65 Q CA 0.434 56.155 55.803 -0.136 0.000 0.888 65 Q CB 0.326 28.970 28.738 -0.156 0.000 1.222 65 Q HN 0.583 nan 8.270 nan 0.000 0.400 66 E N 2.451 122.458 120.200 -0.322 0.000 2.222 66 E HA 0.456 4.826 4.350 0.034 0.000 0.267 66 E C -1.074 175.227 176.600 -0.498 0.000 0.963 66 E CA -0.709 55.539 56.400 -0.253 0.000 0.837 66 E CB 1.237 30.877 29.700 -0.100 0.000 1.183 66 E HN 0.563 nan 8.360 nan 0.000 0.403 67 Y N -0.224 120.050 120.300 -0.043 0.000 2.588 67 Y HA 0.257 4.828 4.550 0.035 0.000 0.343 67 Y C -0.282 175.497 175.900 -0.201 0.000 1.065 67 Y CA -1.140 56.910 58.100 -0.083 0.000 1.038 67 Y CB 1.838 40.252 38.460 -0.077 0.000 1.297 67 Y HN 0.432 nan 8.280 nan 0.000 0.467 68 E N 1.679 121.741 120.200 -0.231 0.000 2.277 68 E HA 0.586 4.957 4.350 0.034 0.000 0.274 68 E C -1.843 174.438 176.600 -0.530 0.000 1.022 68 E CA -0.361 55.673 56.400 -0.610 0.000 0.853 68 E CB 1.107 29.880 29.700 -1.545 0.000 1.086 68 E HN 0.610 nan 8.360 nan 0.000 0.397 69 L N 3.697 124.654 121.223 -0.445 0.000 2.410 69 L HA 0.563 4.923 4.340 0.034 0.000 0.270 69 L C -1.056 175.630 176.870 -0.306 0.000 0.983 69 L CA -0.649 53.997 54.840 -0.323 0.000 0.822 69 L CB 1.234 43.194 42.059 -0.165 0.000 1.285 69 L HN 0.462 nan 8.230 nan 0.000 0.409 70 K N 2.218 122.442 120.400 -0.294 0.000 2.482 70 K HA 0.718 5.058 4.320 0.034 0.000 0.257 70 K C -1.304 175.412 176.600 0.193 0.000 0.969 70 K CA -0.634 55.625 56.287 -0.047 0.000 0.842 70 K CB 2.383 34.852 32.500 -0.051 0.000 1.359 70 K HN 0.664 nan 8.250 nan 0.000 0.441 71 S N 0.526 116.462 115.700 0.395 0.000 2.570 71 S HA 0.787 5.277 4.470 0.034 0.000 0.270 71 S C -0.707 174.060 174.600 0.278 0.000 1.149 71 S CA -0.898 57.526 58.200 0.374 0.000 0.837 71 S CB 1.259 64.618 63.200 0.265 0.000 1.124 71 S HN 0.586 nan 8.310 nan 0.000 0.465 72 I N -0.811 119.798 120.570 0.065 0.000 2.994 72 I HA 0.614 4.804 4.170 0.034 0.000 0.306 72 I C -0.920 175.248 176.117 0.085 0.000 1.195 72 I CA -1.055 60.209 61.300 -0.060 0.000 1.001 72 I CB 2.249 39.980 38.000 -0.447 0.000 1.244 72 I HN 0.814 nan 8.210 nan 0.000 0.437 73 N N 2.661 121.428 118.700 0.112 0.000 2.485 73 N HA 0.276 5.037 4.740 0.034 0.000 0.243 73 N C 0.623 176.163 175.510 0.051 0.000 0.987 73 N CA -0.610 52.531 53.050 0.152 0.000 0.940 73 N CB 1.319 39.902 38.487 0.159 0.000 1.122 73 N HN 0.777 nan 8.380 nan 0.000 0.509 74 I N 3.338 123.933 120.570 0.042 0.000 2.502 74 I HA -0.230 3.961 4.170 0.034 0.000 0.258 74 I C 1.199 177.328 176.117 0.019 0.000 1.172 74 I CA 1.350 62.656 61.300 0.010 0.000 1.430 74 I CB -0.111 37.906 38.000 0.029 0.000 1.086 74 I HN 0.639 nan 8.210 nan 0.000 0.440 75 D N -0.665 119.759 120.400 0.040 0.000 2.317 75 D HA -0.000 4.660 4.640 0.034 0.000 0.211 75 D C 1.969 178.281 176.300 0.020 0.000 0.966 75 D CA 0.976 54.996 54.000 0.033 0.000 0.876 75 D CB 0.237 41.063 40.800 0.043 0.000 0.927 75 D HN 0.371 nan 8.370 nan 0.000 0.519 76 L N -1.943 119.289 121.223 0.016 0.000 2.730 76 L HA 0.204 4.565 4.340 0.034 0.000 0.236 76 L C 0.844 177.710 176.870 -0.007 0.000 1.061 76 L CA 0.128 54.973 54.840 0.008 0.000 0.898 76 L CB 1.029 43.098 42.059 0.017 0.000 1.270 76 L HN -0.189 nan 8.230 nan 0.000 0.500 77 T N -1.190 113.349 114.554 -0.025 0.000 2.802 77 T HA 0.344 4.715 4.350 0.034 0.000 0.311 77 T C -0.934 173.713 174.700 -0.089 0.000 1.405 77 T CA -0.463 61.609 62.100 -0.047 0.000 1.016 77 T CB 1.598 70.436 68.868 -0.049 0.000 1.352 77 T HN -0.164 nan 8.240 nan 0.000 0.498 78 K N 0.720 121.067 120.400 -0.088 0.000 2.469 78 K HA 0.354 4.695 4.320 0.034 0.000 0.204 78 K C 0.462 176.983 176.600 -0.132 0.000 1.047 78 K CA -0.129 56.092 56.287 -0.109 0.000 1.072 78 K CB 1.138 33.610 32.500 -0.047 0.000 0.863 78 K HN 0.637 nan 8.250 nan 0.000 0.530 79 G N 0.607 109.322 108.800 -0.141 0.000 2.513 79 G HA2 0.574 4.554 3.960 0.034 0.000 0.317 79 G HA3 0.574 4.554 3.960 0.034 0.000 0.317 79 G C -1.187 173.652 174.900 -0.102 0.000 1.277 79 G CA -0.521 44.542 45.100 -0.062 0.000 0.955 79 G HN -0.066 nan 8.290 nan 0.000 0.484 80 F N 2.078 122.094 119.950 0.110 0.000 2.420 80 F HA 0.364 4.911 4.527 0.033 0.000 0.352 80 F C 1.469 177.379 175.800 0.184 0.000 1.108 80 F CA -0.335 57.785 58.000 0.200 0.000 1.162 80 F CB 1.566 40.799 39.000 0.389 0.000 1.118 80 F HN 0.509 nan 8.300 nan 0.000 0.510 81 S N 1.470 117.346 115.700 0.293 0.000 2.641 81 S HA 0.620 5.110 4.470 0.034 0.000 0.261 81 S C 0.213 174.966 174.600 0.255 0.000 1.257 81 S CA -0.262 58.060 58.200 0.204 0.000 0.983 81 S CB 1.617 64.883 63.200 0.109 0.000 0.990 81 S HN 0.670 nan 8.310 nan 0.000 0.572 82 T N -1.096 113.570 114.554 0.186 0.000 3.384 82 T HA 0.293 4.664 4.350 0.034 0.000 0.151 82 T C -0.949 173.910 174.700 0.265 0.000 0.896 82 T CA -0.104 62.148 62.100 0.255 0.000 0.896 82 T CB -0.216 68.767 68.868 0.192 0.000 1.319 82 T HN 0.774 nan 8.240 nan 0.000 0.293 83 H N 1.036 120.181 119.070 0.125 0.000 2.966 83 H HA 0.310 4.886 4.556 0.034 0.000 0.347 83 H C 0.419 175.762 175.328 0.026 0.000 1.048 83 H CA -0.127 55.989 56.048 0.113 0.000 1.295 83 H CB 1.381 31.182 29.762 0.064 0.000 1.744 83 H HN 0.733 nan 8.280 nan 0.000 0.513 84 H N 2.155 121.118 119.070 -0.177 0.000 2.423 84 H HA -0.024 4.553 4.556 0.034 0.000 0.297 84 H C -0.040 175.086 175.328 -0.336 0.000 1.075 84 H CA 0.942 56.815 56.048 -0.291 0.000 1.342 84 H CB 0.102 29.604 29.762 -0.432 0.000 1.395 84 H HN 0.440 nan 8.280 nan 0.000 0.530 85 H N 0.165 119.300 119.070 0.109 0.000 2.423 85 H HA 0.187 4.763 4.556 0.034 0.000 0.227 85 H C -0.481 174.833 175.328 -0.023 0.000 1.596 85 H CA -0.732 55.344 56.048 0.046 0.000 1.207 85 H CB 0.112 29.831 29.762 -0.072 0.000 1.595 85 H HN 0.202 nan 8.280 nan 0.000 0.534 86 M N 3.275 122.895 119.600 0.033 0.000 2.612 86 M HA 0.008 4.509 4.480 0.034 0.000 0.336 86 M C -0.435 175.765 176.300 -0.167 0.000 1.699 86 M CA 0.119 55.342 55.300 -0.128 0.000 1.284 86 M CB -0.603 31.902 32.600 -0.158 0.000 1.957 86 M HN 0.569 nan 8.290 nan 0.000 0.456 87 N N 4.468 122.949 118.700 -0.366 0.000 2.545 87 N HA 0.678 5.438 4.740 0.034 0.000 0.289 87 N C -2.729 172.343 175.510 -0.731 0.000 1.279 87 N CA -1.788 50.879 53.050 -0.638 0.000 0.824 87 N CB 0.564 38.814 38.487 -0.395 0.000 1.395 87 N HN 0.145 nan 8.380 nan 0.000 0.526 88 P HA 0.002 nan 4.420 nan 0.000 0.230 88 P C 0.640 177.696 177.300 -0.407 0.000 1.158 88 P CA 0.351 63.073 63.100 -0.629 0.000 0.769 88 P CB 0.224 31.526 31.700 -0.664 0.000 0.807 89 V N -0.636 119.044 119.914 -0.389 0.000 2.649 89 V HA -0.123 4.017 4.120 0.034 0.000 0.248 89 V C 2.209 178.107 176.094 -0.327 0.000 1.054 89 V CA 1.176 63.307 62.300 -0.282 0.000 1.073 89 V CB -0.770 30.921 31.823 -0.220 0.000 0.699 89 V HN 0.045 nan 8.190 nan 0.000 0.463 90 I N 0.063 120.370 120.570 -0.438 0.000 2.233 90 I HA -0.158 4.032 4.170 0.034 0.000 0.243 90 I C 2.371 178.096 176.117 -0.654 0.000 1.093 90 I CA 1.820 62.757 61.300 -0.605 0.000 1.380 90 I CB -0.762 36.797 38.000 -0.736 0.000 1.067 90 I HN 0.240 nan 8.210 nan 0.000 0.413 91 I N 1.024 121.330 120.570 -0.441 0.000 2.226 91 I HA -0.248 3.942 4.170 0.034 0.000 0.245 91 I C 2.630 178.585 176.117 -0.270 0.000 1.100 91 I CA 1.334 62.478 61.300 -0.260 0.000 1.374 91 I CB -0.444 37.484 38.000 -0.120 0.000 1.057 91 I HN 0.112 nan 8.210 nan 0.000 0.413 92 A N 0.472 123.150 122.820 -0.236 0.000 2.067 92 A HA -0.205 4.135 4.320 0.034 0.000 0.219 92 A C 2.394 179.900 177.584 -0.130 0.000 1.158 92 A CA 1.358 53.295 52.037 -0.167 0.000 0.661 92 A CB -0.404 18.516 19.000 -0.134 0.000 0.801 92 A HN 0.353 nan 8.150 nan 0.000 0.452 93 K N -1.284 119.021 120.400 -0.158 0.000 2.007 93 K HA -0.158 4.183 4.320 0.034 0.000 0.206 93 K C 1.716 178.357 176.600 0.068 0.000 1.047 93 K CA 1.400 57.636 56.287 -0.086 0.000 0.937 93 K CB -0.413 31.982 32.500 -0.176 0.000 0.718 93 K HN 0.370 nan 8.250 nan 0.000 0.438 94 Y N 1.457 121.743 120.300 -0.022 0.000 2.139 94 Y HA -0.194 4.377 4.550 0.034 0.000 0.282 94 Y C 2.255 178.161 175.900 0.010 0.000 1.179 94 Y CA 1.289 59.464 58.100 0.124 0.000 1.161 94 Y CB -0.550 37.981 38.460 0.118 0.000 0.970 94 Y HN 0.136 nan 8.280 nan 0.000 0.511 95 R N 0.026 120.444 120.500 -0.137 0.000 2.280 95 R HA -0.110 4.250 4.340 0.034 0.000 0.207 95 R C 1.832 178.194 176.300 0.103 0.000 1.043 95 R CA 0.708 56.778 56.100 -0.050 0.000 1.006 95 R CB -0.191 30.054 30.300 -0.092 0.000 0.885 95 R HN 0.553 nan 8.270 nan 0.000 0.467 96 Q N 0.231 120.090 119.800 0.098 0.000 2.331 96 Q HA 0.025 4.386 4.340 0.034 0.000 0.203 96 Q C 0.602 176.654 176.000 0.087 0.000 0.944 96 Q CA 0.632 56.479 55.803 0.075 0.000 0.892 96 Q CB 0.749 29.508 28.738 0.036 0.000 0.983 96 Q HN 0.150 nan 8.270 nan 0.000 0.482 97 V N -2.686 117.326 119.914 0.164 0.000 2.962 97 V HA 0.573 4.713 4.120 0.034 0.000 0.313 97 V C -2.943 173.323 176.094 0.288 0.000 1.099 97 V CA -3.172 59.200 62.300 0.120 0.000 0.971 97 V CB 1.767 33.606 31.823 0.027 0.000 1.028 97 V HN -0.189 nan 8.190 nan 0.000 0.430 98 P HA 0.268 nan 4.420 nan 0.000 0.272 98 P C -1.443 176.188 177.300 0.552 0.000 1.230 98 P CA 0.227 63.547 63.100 0.367 0.000 0.788 98 P CB 0.292 32.185 31.700 0.323 0.000 0.949 99 W N 1.268 122.654 121.300 0.144 0.000 2.666 99 W HA 0.438 5.118 4.660 0.034 0.000 0.334 99 W C -0.728 175.724 176.519 -0.112 0.000 1.051 99 W CA -0.218 57.090 57.345 -0.063 0.000 1.224 99 W CB 0.876 30.191 29.460 -0.241 0.000 1.405 99 W HN 0.078 nan 8.180 nan 0.000 0.513 100 I N 3.859 124.358 120.570 -0.119 0.000 2.362 100 I HA 0.313 4.503 4.170 0.034 0.000 0.289 100 I C -0.887 175.034 176.117 -0.326 0.000 0.994 100 I CA -1.338 59.878 61.300 -0.139 0.000 1.158 100 I CB 0.168 38.044 38.000 -0.206 0.000 1.315 100 I HN 0.151 nan 8.210 nan 0.000 0.451 101 F N 4.279 124.189 119.950 -0.066 0.000 2.443 101 F HA 0.689 5.236 4.527 0.034 0.000 0.335 101 F C 0.576 176.360 175.800 -0.028 0.000 1.104 101 F CA -0.618 57.269 58.000 -0.188 0.000 1.013 101 F CB 1.879 40.551 39.000 -0.545 0.000 1.136 101 F HN 0.502 nan 8.300 nan 0.000 0.470 102 A N 4.638 127.561 122.820 0.173 0.000 2.331 102 A HA 0.837 5.177 4.320 0.034 0.000 0.320 102 A C -0.886 176.615 177.584 -0.138 0.000 1.138 102 A CA -0.591 51.390 52.037 -0.093 0.000 0.790 102 A CB 0.614 19.409 19.000 -0.342 0.000 1.206 102 A HN 0.748 nan 8.150 nan 0.000 0.470 103 I N 2.964 123.431 120.570 -0.171 0.000 2.382 103 I HA 0.328 4.518 4.170 0.034 0.000 0.285 103 I C -1.206 174.820 176.117 -0.151 0.000 1.007 103 I CA -0.377 60.871 61.300 -0.088 0.000 1.142 103 I CB 0.969 39.036 38.000 0.112 0.000 1.289 103 I HN 0.615 nan 8.210 nan 0.000 0.453 104 Y N 4.648 125.017 120.300 0.115 0.000 2.403 104 Y HA 0.587 5.156 4.550 0.033 0.000 0.323 104 Y C 0.362 176.316 175.900 0.090 0.000 1.226 104 Y CA -0.991 57.173 58.100 0.107 0.000 1.235 104 Y CB 1.050 39.585 38.460 0.126 0.000 1.248 104 Y HN 0.424 nan 8.280 nan 0.000 0.489 105 R N 1.147 121.810 120.500 0.272 0.000 2.422 105 R HA 0.497 4.857 4.340 0.034 0.000 0.307 105 R C 0.426 176.834 176.300 0.181 0.000 1.004 105 R CA 0.409 56.615 56.100 0.177 0.000 0.882 105 R CB 0.355 30.734 30.300 0.131 0.000 1.164 105 R HN 0.974 nan 8.270 nan 0.000 0.489 106 G N 4.116 113.006 108.800 0.151 0.000 2.561 106 G HA2 -0.376 3.605 3.960 0.034 0.000 0.289 106 G HA3 -0.376 3.605 3.960 0.034 0.000 0.289 106 G C 0.619 175.611 174.900 0.155 0.000 1.169 106 G CA 0.460 45.631 45.100 0.119 0.000 0.980 106 G HN 0.754 nan 8.290 nan 0.000 0.550 107 I N -0.023 120.651 120.570 0.172 0.000 3.793 107 I HA 0.688 4.878 4.170 0.034 0.000 0.315 107 I C 1.145 177.533 176.117 0.451 0.000 1.275 107 I CA 0.727 62.198 61.300 0.285 0.000 1.214 107 I CB -0.061 38.062 38.000 0.205 0.000 1.018 107 I HN 0.871 nan 8.210 nan 0.000 0.439 108 A N 1.677 124.734 122.820 0.395 0.000 2.306 108 A HA 0.605 4.945 4.320 0.034 0.000 0.314 108 A C -0.468 177.298 177.584 0.303 0.000 1.164 108 A CA -0.584 51.669 52.037 0.359 0.000 0.822 108 A CB 0.795 19.995 19.000 0.335 0.000 1.130 108 A HN 0.295 nan 8.150 nan 0.000 0.496 109 I N 1.165 121.854 120.570 0.199 0.000 2.533 109 I HA 0.116 4.306 4.170 0.034 0.000 0.284 109 I C 0.925 177.095 176.117 0.088 0.000 1.109 109 I CA 0.612 62.038 61.300 0.211 0.000 1.412 109 I CB 0.636 38.700 38.000 0.107 0.000 1.396 109 I HN 0.915 nan 8.210 nan 0.000 0.543 110 E N 5.415 125.661 120.200 0.077 0.000 2.244 110 E HA 0.431 4.802 4.350 0.034 0.000 0.196 110 E C -0.264 176.329 176.600 -0.012 0.000 0.939 110 E CA 0.320 56.747 56.400 0.044 0.000 0.884 110 E CB 0.500 30.245 29.700 0.074 0.000 0.850 110 E HN 0.752 nan 8.360 nan 0.000 0.481 111 A N 0.475 123.271 122.820 -0.041 0.000 2.604 111 A HA 0.612 4.953 4.320 0.034 0.000 0.295 111 A C -1.523 175.958 177.584 -0.172 0.000 1.067 111 A CA -0.675 51.274 52.037 -0.147 0.000 0.683 111 A CB 1.087 20.046 19.000 -0.069 0.000 1.281 111 A HN 0.147 nan 8.150 nan 0.000 0.407 112 I N 1.096 121.447 120.570 -0.365 0.000 2.466 112 I HA 0.488 4.678 4.170 0.034 0.000 0.289 112 I C -1.554 174.286 176.117 -0.461 0.000 1.026 112 I CA -0.421 60.719 61.300 -0.268 0.000 1.078 112 I CB 1.864 39.730 38.000 -0.222 0.000 1.249 112 I HN 0.649 nan 8.210 nan 0.000 0.429 113 Y N 4.367 124.651 120.300 -0.027 0.000 2.462 113 Y HA 0.590 5.161 4.550 0.036 0.000 0.346 113 Y C -0.106 175.845 175.900 0.086 0.000 0.976 113 Y CA -0.739 57.361 58.100 0.000 0.000 1.044 113 Y CB 2.156 40.612 38.460 -0.007 0.000 1.230 113 Y HN 0.444 nan 8.280 nan 0.000 0.455 114 R N 2.677 123.307 120.500 0.218 0.000 2.514 114 R HA 0.762 5.123 4.340 0.034 0.000 0.301 114 R C -2.159 174.287 176.300 0.243 0.000 0.962 114 R CA -0.714 55.510 56.100 0.206 0.000 0.882 114 R CB 0.829 31.201 30.300 0.120 0.000 1.143 114 R HN 0.660 nan 8.270 nan 0.000 0.452 115 L N 3.358 124.760 121.223 0.299 0.000 2.385 115 L HA 0.375 4.735 4.340 0.034 0.000 0.273 115 L C -0.488 176.507 176.870 0.209 0.000 0.990 115 L CA -0.646 54.327 54.840 0.221 0.000 0.821 115 L CB 1.903 44.089 42.059 0.213 0.000 1.279 115 L HN 0.598 nan 8.230 nan 0.000 0.412 116 E N 3.384 123.666 120.200 0.137 0.000 2.374 116 E HA 0.229 4.599 4.350 0.034 0.000 0.260 116 E C -1.717 174.948 176.600 0.109 0.000 1.101 116 E CA -2.157 54.322 56.400 0.131 0.000 0.907 116 E CB 0.355 30.110 29.700 0.092 0.000 1.014 116 E HN 0.279 nan 8.360 nan 0.000 0.427 117 P HA -0.223 nan 4.420 nan 0.000 0.218 117 P C 1.178 178.539 177.300 0.102 0.000 1.146 117 P CA 1.812 65.017 63.100 0.176 0.000 0.820 117 P CB 0.233 32.053 31.700 0.200 0.000 0.778 118 K N -0.494 119.937 120.400 0.053 0.000 2.296 118 K HA -0.096 4.245 4.320 0.034 0.000 0.200 118 K C 0.766 177.333 176.600 -0.056 0.000 1.048 118 K CA 1.497 57.789 56.287 0.010 0.000 0.966 118 K CB -0.811 31.696 32.500 0.011 0.000 0.754 118 K HN 0.096 nan 8.250 nan 0.000 0.466 119 D N 0.941 121.301 120.400 -0.067 0.000 2.363 119 D HA 0.021 4.682 4.640 0.034 0.000 0.220 119 D C 1.618 177.841 176.300 -0.128 0.000 0.994 119 D CA 0.536 54.460 54.000 -0.127 0.000 0.890 119 D CB 0.237 40.989 40.800 -0.080 0.000 0.906 119 D HN 0.252 nan 8.370 nan 0.000 0.530 120 L N -0.228 120.854 121.223 -0.234 0.000 2.672 120 L HA 0.096 4.456 4.340 0.034 0.000 0.236 120 L C 1.993 178.346 176.870 -0.862 0.000 1.092 120 L CA 0.006 54.528 54.840 -0.529 0.000 0.887 120 L CB 0.410 41.953 42.059 -0.859 0.000 1.168 120 L HN -0.232 nan 8.230 nan 0.000 0.502 121 E N 1.130 121.021 120.200 -0.515 0.000 2.136 121 E HA -0.332 4.039 4.350 0.034 0.000 0.202 121 E C 1.897 178.314 176.600 -0.304 0.000 1.019 121 E CA 1.931 58.163 56.400 -0.281 0.000 0.819 121 E CB -0.349 29.318 29.700 -0.055 0.000 0.739 121 E HN 0.404 nan 8.360 nan 0.000 0.458 122 F N -0.684 119.008 119.950 -0.430 0.000 2.154 122 F HA -0.255 4.292 4.527 0.034 0.000 0.301 122 F C 1.540 176.853 175.800 -0.811 0.000 1.087 122 F CA 1.626 59.307 58.000 -0.531 0.000 1.274 122 F CB -0.235 38.441 39.000 -0.541 0.000 1.009 122 F HN 0.114 nan 8.300 nan 0.000 0.485 123 Y N -1.956 117.870 120.300 -0.790 0.000 2.490 123 Y HA -0.087 4.483 4.550 0.034 0.000 0.285 123 Y C 1.799 176.982 175.900 -1.196 0.000 1.117 123 Y CA 0.773 58.065 58.100 -1.346 0.000 1.262 123 Y CB -0.622 36.824 38.460 -1.690 0.000 1.043 123 Y HN 0.049 nan 8.280 nan 0.000 0.553 124 Y N -0.680 119.348 120.300 -0.453 0.000 2.337 124 Y HA -0.119 4.451 4.550 0.033 0.000 0.293 124 Y C 2.063 177.896 175.900 -0.113 0.000 1.123 124 Y CA 0.570 58.605 58.100 -0.109 0.000 1.201 124 Y CB -0.818 37.642 38.460 0.000 0.000 1.011 124 Y HN 0.144 nan 8.280 nan 0.000 0.545 125 D N 0.360 120.680 120.400 -0.132 0.000 2.091 125 D HA -0.139 4.521 4.640 0.034 0.000 0.199 125 D C 2.065 178.255 176.300 -0.183 0.000 0.980 125 D CA 1.400 55.314 54.000 -0.144 0.000 0.831 125 D CB -0.073 40.595 40.800 -0.220 0.000 0.987 125 D HN 0.315 nan 8.370 nan 0.000 0.460 126 K N -0.602 119.542 120.400 -0.428 0.000 2.442 126 K HA -0.126 4.215 4.320 0.034 0.000 0.198 126 K C 1.416 178.015 176.600 -0.002 0.000 1.042 126 K CA 0.716 56.798 56.287 -0.341 0.000 0.958 126 K CB -0.248 31.865 32.500 -0.646 0.000 0.766 126 K HN 0.261 nan 8.250 nan 0.000 0.474 127 W N 2.433 123.714 121.300 -0.032 0.000 2.525 127 W HA 0.021 4.701 4.660 0.033 0.000 0.288 127 W C 1.962 178.494 176.519 0.023 0.000 1.200 127 W CA 1.075 58.448 57.345 0.046 0.000 1.349 127 W CB -0.484 29.048 29.460 0.119 0.000 1.102 127 W HN 0.404 nan 8.180 nan 0.000 0.558 128 E N -0.045 120.271 120.200 0.194 0.000 2.299 128 E HA -0.021 4.349 4.350 0.034 0.000 0.193 128 E C 1.938 178.585 176.600 0.078 0.000 0.998 128 E CA 0.508 56.921 56.400 0.023 0.000 0.851 128 E CB -0.423 29.268 29.700 -0.015 0.000 0.795 128 E HN 0.147 nan 8.360 nan 0.000 0.492 129 R N 1.017 121.594 120.500 0.129 0.000 2.119 129 R HA -0.033 4.327 4.340 0.034 0.000 0.222 129 R C 2.021 178.418 176.300 0.161 0.000 1.088 129 R CA 1.527 57.727 56.100 0.168 0.000 0.984 129 R CB -0.037 30.312 30.300 0.080 0.000 0.884 129 R HN 0.134 nan 8.270 nan 0.000 0.447 130 K N -0.922 119.561 120.400 0.139 0.000 2.400 130 K HA -0.079 4.262 4.320 0.034 0.000 0.194 130 K C 1.463 178.143 176.600 0.134 0.000 1.033 130 K CA 0.367 56.731 56.287 0.129 0.000 1.021 130 K CB -0.347 32.226 32.500 0.122 0.000 0.808 130 K HN 0.106 nan 8.250 nan 0.000 0.505 131 W N 0.758 121.999 121.300 -0.098 0.000 2.378 131 W HA -0.107 4.573 4.660 0.034 0.000 0.313 131 W C 1.076 177.486 176.519 -0.182 0.000 1.197 131 W CA 1.521 58.736 57.345 -0.216 0.000 1.304 131 W CB -0.190 29.013 29.460 -0.428 0.000 1.148 131 W HN 0.061 nan 8.180 nan 0.000 0.494 132 Y N -0.468 119.947 120.300 0.191 0.000 2.263 132 Y HA -0.143 4.428 4.550 0.034 0.000 0.292 132 Y C 2.907 178.816 175.900 0.015 0.000 1.130 132 Y CA 1.515 59.653 58.100 0.063 0.000 1.179 132 Y CB -1.584 36.949 38.460 0.122 0.000 0.998 132 Y HN -0.080 nan 8.280 nan 0.000 0.532 133 S N 0.016 115.822 115.700 0.177 0.000 2.387 133 S HA -0.197 4.293 4.470 0.034 0.000 0.230 133 S C 1.129 175.756 174.600 0.046 0.000 1.035 133 S CA 2.021 60.280 58.200 0.098 0.000 1.014 133 S CB -0.335 62.913 63.200 0.081 0.000 0.836 133 S HN 0.450 nan 8.310 nan 0.000 0.466 134 D N 0.408 120.809 120.400 0.003 0.000 2.349 134 D HA 0.317 4.978 4.640 0.034 0.000 0.214 134 D C 0.839 177.082 176.300 -0.096 0.000 1.063 134 D CA 0.745 54.717 54.000 -0.046 0.000 0.847 134 D CB -0.037 40.723 40.800 -0.067 0.000 0.933 134 D HN 0.492 nan 8.370 nan 0.000 0.513 135 G N 1.456 110.212 108.800 -0.073 0.000 2.905 135 G HA2 -0.308 3.672 3.960 0.034 0.000 0.209 135 G HA3 -0.308 3.672 3.960 0.034 0.000 0.209 135 G C 0.016 174.773 174.900 -0.239 0.000 0.658 135 G CA 0.029 45.102 45.100 -0.046 0.000 0.826 135 G HN 0.405 nan 8.290 nan 0.000 0.359 136 H N -1.518 117.112 119.070 -0.732 0.000 2.806 136 H HA -0.206 4.371 4.556 0.034 0.000 0.303 136 H C 1.371 175.995 175.328 -1.172 0.000 1.089 136 H CA 1.975 57.264 56.048 -1.264 0.000 1.165 136 H CB -0.228 29.250 29.762 -0.473 0.000 1.350 136 H HN 0.823 nan 8.280 nan 0.000 0.373 137 K N 1.910 121.684 120.400 -1.043 0.000 2.248 137 K HA 0.126 4.467 4.320 0.034 0.000 0.281 137 K C -0.814 175.533 176.600 -0.422 0.000 1.054 137 K CA -0.521 55.445 56.287 -0.535 0.000 0.903 137 K CB 0.753 33.090 32.500 -0.271 0.000 1.077 137 K HN 0.040 nan 8.250 nan 0.000 0.474 138 D N 3.924 124.384 120.400 0.100 0.000 2.417 138 D HA 0.104 4.765 4.640 0.034 0.000 0.250 138 D C 0.216 176.635 176.300 0.198 0.000 1.166 138 D CA -0.070 54.163 54.000 0.387 0.000 0.881 138 D CB 0.436 41.422 40.800 0.309 0.000 1.164 138 D HN 0.376 nan 8.370 nan 0.000 0.467 139 I N 1.992 122.673 120.570 0.184 0.000 2.575 139 I HA 0.030 4.221 4.170 0.034 0.000 0.285 139 I C 1.171 177.295 176.117 0.012 0.000 1.085 139 I CA -0.068 61.270 61.300 0.062 0.000 1.403 139 I CB 0.228 38.223 38.000 -0.009 0.000 1.409 139 I HN 0.207 nan 8.210 nan 0.000 0.557 140 N N 5.892 124.596 118.700 0.006 0.000 2.500 140 N HA 0.053 4.813 4.740 0.034 0.000 0.236 140 N C -0.010 175.491 175.510 -0.016 0.000 1.022 140 N CA -0.061 52.984 53.050 -0.009 0.000 0.935 140 N CB 0.119 38.609 38.487 0.007 0.000 1.147 140 N HN 0.752 nan 8.380 nan 0.000 0.512 141 N N 2.709 121.397 118.700 -0.020 0.000 2.688 141 N HA -0.117 4.643 4.740 0.034 0.000 0.258 141 N C -2.441 173.057 175.510 -0.021 0.000 1.016 141 N CA -0.418 52.627 53.050 -0.009 0.000 0.747 141 N CB -0.043 38.447 38.487 0.005 0.000 0.895 141 N HN 0.457 nan 8.380 nan 0.000 0.543 142 P HA 0.129 nan 4.420 nan 0.000 0.271 142 P C -0.397 176.957 177.300 0.090 0.000 1.216 142 P CA 0.240 63.313 63.100 -0.045 0.000 0.776 142 P CB 0.719 32.242 31.700 -0.294 0.000 0.881 143 K N 2.410 122.926 120.400 0.192 0.000 2.172 143 K HA 0.469 4.809 4.320 0.034 0.000 0.276 143 K C -0.034 176.650 176.600 0.140 0.000 1.013 143 K CA -0.420 55.981 56.287 0.190 0.000 0.913 143 K CB 0.314 32.893 32.500 0.133 0.000 1.055 143 K HN 0.395 nan 8.250 nan 0.000 0.461 144 I N 5.477 126.087 120.570 0.067 0.000 2.330 144 I HA 0.264 4.454 4.170 0.034 0.000 0.289 144 I C -2.115 174.008 176.117 0.009 0.000 1.001 144 I CA -2.403 58.727 61.300 -0.285 0.000 1.193 144 I CB 1.623 39.462 38.000 -0.268 0.000 1.345 144 I HN 0.329 nan 8.210 nan 0.000 0.461 145 P HA -0.024 nan 4.420 nan 0.000 0.268 145 P C 0.868 178.241 177.300 0.121 0.000 1.205 145 P CA -0.052 63.095 63.100 0.079 0.000 0.771 145 P CB 1.065 32.822 31.700 0.095 0.000 0.858 146 V N 3.382 123.355 119.914 0.098 0.000 2.332 146 V HA -0.309 3.831 4.120 0.034 0.000 0.248 146 V C 1.755 177.837 176.094 -0.020 0.000 1.055 146 V CA 2.161 64.530 62.300 0.115 0.000 1.038 146 V CB -0.792 31.038 31.823 0.012 0.000 0.651 146 V HN 0.443 nan 8.190 nan 0.000 0.450 147 K N -0.291 120.099 120.400 -0.016 0.000 2.074 147 K HA -0.227 4.113 4.320 0.034 0.000 0.209 147 K C 1.965 178.514 176.600 -0.084 0.000 1.048 147 K CA 2.355 58.609 56.287 -0.056 0.000 0.926 147 K CB -0.984 31.506 32.500 -0.015 0.000 0.713 147 K HN 0.726 nan 8.250 nan 0.000 0.444 148 Y N 0.533 120.760 120.300 -0.122 0.000 2.181 148 Y HA -0.213 4.357 4.550 0.034 0.000 0.288 148 Y C 1.881 177.666 175.900 -0.192 0.000 1.146 148 Y CA 1.185 59.232 58.100 -0.089 0.000 1.164 148 Y CB -0.075 38.401 38.460 0.027 0.000 0.982 148 Y HN -0.176 nan 8.280 nan 0.000 0.515 149 V N 0.620 120.383 119.914 -0.252 0.000 2.358 149 V HA -0.361 3.780 4.120 0.034 0.000 0.246 149 V C 2.311 177.965 176.094 -0.733 0.000 1.047 149 V CA 2.271 64.232 62.300 -0.565 0.000 1.035 149 V CB -0.601 30.702 31.823 -0.866 0.000 0.658 149 V HN 0.482 nan 8.190 nan 0.000 0.452 150 M N 0.237 119.382 119.600 -0.759 0.000 2.159 150 M HA -0.203 4.297 4.480 0.034 0.000 0.263 150 M C 2.268 178.253 176.300 -0.524 0.000 1.063 150 M CA 2.223 56.996 55.300 -0.879 0.000 1.110 150 M CB -0.641 31.652 32.600 -0.510 0.000 1.374 150 M HN 0.600 nan 8.290 nan 0.000 0.411 151 E N 0.041 119.936 120.200 -0.508 0.000 2.047 151 E HA -0.201 4.169 4.350 0.034 0.000 0.191 151 E C 1.031 177.223 176.600 -0.679 0.000 0.987 151 E CA 1.533 57.576 56.400 -0.594 0.000 0.799 151 E CB -0.489 28.787 29.700 -0.707 0.000 0.752 151 E HN 0.646 nan 8.360 nan 0.000 0.449 152 H N 0.316 119.115 119.070 -0.452 0.000 2.586 152 H HA 0.335 4.911 4.556 0.034 0.000 0.273 152 H C 0.658 175.845 175.328 -0.235 0.000 0.997 152 H CA 0.041 55.861 56.048 -0.381 0.000 1.177 152 H CB 1.032 30.441 29.762 -0.589 0.000 1.471 152 H HN 0.213 nan 8.280 nan 0.000 0.538 153 G N 0.133 108.860 108.800 -0.122 0.000 2.488 153 G HA2 0.371 4.352 3.960 0.034 0.000 0.318 153 G HA3 0.371 4.352 3.960 0.034 0.000 0.318 153 G C -0.397 174.595 174.900 0.153 0.000 1.188 153 G CA -0.536 44.590 45.100 0.042 0.000 0.944 153 G HN 0.204 nan 8.290 nan 0.000 0.495 154 T N -1.628 113.032 114.554 0.176 0.000 2.770 154 T HA 0.479 4.849 4.350 0.034 0.000 0.283 154 T C -0.057 174.676 174.700 0.055 0.000 0.988 154 T CA -0.751 61.424 62.100 0.124 0.000 0.957 154 T CB 1.196 70.111 68.868 0.078 0.000 0.930 154 T HN 0.548 nan 8.240 nan 0.000 0.443 155 K N 4.278 124.627 120.400 -0.085 0.000 2.382 155 K HA 0.388 4.728 4.320 0.034 0.000 0.275 155 K C -0.592 175.658 176.600 -0.583 0.000 1.009 155 K CA -0.416 55.499 56.287 -0.620 0.000 0.970 155 K CB 0.350 32.425 32.500 -0.707 0.000 0.934 155 K HN 0.690 nan 8.250 nan 0.000 0.479 156 I N 4.866 125.034 120.570 -0.671 0.000 2.354 156 I HA 0.231 4.421 4.170 0.034 0.000 0.292 156 I C -0.873 174.882 176.117 -0.602 0.000 0.989 156 I CA -0.833 60.195 61.300 -0.453 0.000 1.188 156 I CB 0.896 38.742 38.000 -0.257 0.000 1.342 156 I HN 0.590 nan 8.210 nan 0.000 0.457 157 Y N 3.253 123.491 120.300 -0.103 0.000 2.567 157 Y HA 0.574 5.143 4.550 0.032 0.000 0.333 157 Y C 1.032 176.887 175.900 -0.074 0.000 1.106 157 Y CA -0.888 57.158 58.100 -0.089 0.000 1.157 157 Y CB 1.051 39.468 38.460 -0.072 0.000 1.277 157 Y HN 0.563 nan 8.280 nan 0.000 0.490 158 G N 0.815 109.669 108.800 0.090 0.000 2.391 158 G HA2 0.393 4.374 3.960 0.034 0.000 0.234 158 G HA3 0.393 4.374 3.960 0.034 0.000 0.234 158 G C -0.126 174.801 174.900 0.045 0.000 1.284 158 G CA 0.469 45.586 45.100 0.029 0.000 0.873 158 G HN 0.792 nan 8.290 nan 0.000 0.549 159 S N -0.006 115.704 115.700 0.018 0.000 2.873 159 S HA 0.610 5.100 4.470 0.034 0.000 0.303 159 S C 1.288 175.888 174.600 0.001 0.000 1.222 159 S CA 0.233 58.442 58.200 0.016 0.000 0.923 159 S CB 0.938 64.155 63.200 0.029 0.000 1.286 159 S HN 1.195 nan 8.310 nan 0.000 0.571 160 G N -0.159 108.642 108.800 0.000 0.000 2.598 160 G HA2 0.281 4.261 3.960 0.034 0.000 0.215 160 G HA3 0.281 4.261 3.960 0.034 0.000 0.215 160 G C 1.064 175.960 174.900 -0.007 0.000 1.131 160 G CA 0.621 45.717 45.100 -0.006 0.000 0.785 160 G HN 1.172 nan 8.290 nan 0.000 0.539 161 G N 0.113 108.912 108.800 -0.001 0.000 2.603 161 G HA2 0.165 4.145 3.960 0.034 0.000 0.214 161 G HA3 0.165 4.145 3.960 0.034 0.000 0.214 161 G C 0.913 175.814 174.900 0.001 0.000 1.140 161 G CA 0.247 45.347 45.100 0.001 0.000 0.800 161 G HN 0.348 nan 8.290 nan 0.000 0.533 162 S N 0.012 115.710 115.700 -0.003 0.000 2.568 162 S HA 0.128 4.618 4.470 0.034 0.000 0.282 162 S C 0.019 174.632 174.600 0.021 0.000 1.338 162 S CA -0.388 57.815 58.200 0.005 0.000 1.045 162 S CB 0.617 63.812 63.200 -0.009 0.000 0.873 162 S HN 0.541 nan 8.310 nan 0.000 0.516 163 H N 3.904 122.946 119.070 -0.046 0.000 2.764 163 H HA 0.147 4.718 4.556 0.025 0.000 0.341 163 H C -1.285 174.026 175.328 -0.029 0.000 1.072 163 H CA -1.326 54.703 56.048 -0.030 0.000 1.444 163 H CB 0.831 30.574 29.762 -0.033 0.000 1.458 163 H HN 0.309 nan 8.280 nan 0.000 0.572 164 P HA -0.192 nan 4.420 nan 0.000 0.216 164 P C 0.623 177.966 177.300 0.073 0.000 1.150 164 P CA 1.173 64.216 63.100 -0.095 0.000 0.843 164 P CB 0.348 31.940 31.700 -0.179 0.000 0.787 165 D N -0.576 120.007 120.400 0.306 0.000 2.354 165 D HA -0.116 4.545 4.640 0.034 0.000 0.216 165 D C 1.849 178.180 176.300 0.052 0.000 0.970 165 D CA 0.356 54.474 54.000 0.197 0.000 0.905 165 D CB -0.677 40.257 40.800 0.224 0.000 0.903 165 D HN 0.079 nan 8.370 nan 0.000 0.508 166 L N 1.697 122.943 121.223 0.040 0.000 2.081 166 L HA -0.235 4.125 4.340 0.034 0.000 0.212 166 L C 1.556 178.430 176.870 0.008 0.000 1.080 166 L CA 1.887 56.720 54.840 -0.012 0.000 0.754 166 L CB -0.831 41.216 42.059 -0.020 0.000 0.893 166 L HN 0.158 nan 8.230 nan 0.000 0.433 167 N N -1.971 116.744 118.700 0.024 0.000 2.331 167 N HA -0.195 4.565 4.740 0.034 0.000 0.180 167 N C 1.879 177.424 175.510 0.059 0.000 1.019 167 N CA 0.779 53.849 53.050 0.034 0.000 0.881 167 N CB -0.369 38.134 38.487 0.027 0.000 0.972 167 N HN 0.158 nan 8.380 nan 0.000 0.435 168 K N 1.204 121.642 120.400 0.062 0.000 2.025 168 K HA -0.037 4.304 4.320 0.034 0.000 0.207 168 K C 1.897 178.567 176.600 0.116 0.000 1.049 168 K CA 0.742 57.078 56.287 0.082 0.000 0.933 168 K CB -0.578 31.962 32.500 0.067 0.000 0.714 168 K HN 0.373 nan 8.250 nan 0.000 0.438 169 L N 0.992 122.267 121.223 0.088 0.000 2.043 169 L HA -0.230 4.130 4.340 0.034 0.000 0.212 169 L C 2.120 179.133 176.870 0.238 0.000 1.075 169 L CA 1.093 56.033 54.840 0.168 0.000 0.752 169 L CB -0.249 41.847 42.059 0.062 0.000 0.891 169 L HN 0.093 nan 8.230 nan 0.000 0.432 170 L N -0.012 121.292 121.223 0.134 0.000 2.083 170 L HA -0.216 4.144 4.340 0.034 0.000 0.209 170 L C 2.493 179.477 176.870 0.190 0.000 1.083 170 L CA 1.690 56.613 54.840 0.138 0.000 0.752 170 L CB -1.097 40.997 42.059 0.059 0.000 0.899 170 L HN 0.366 nan 8.230 nan 0.000 0.433 171 E N -0.890 119.408 120.200 0.163 0.000 2.150 171 E HA -0.157 4.214 4.350 0.034 0.000 0.193 171 E C 2.289 179.017 176.600 0.214 0.000 0.985 171 E CA 0.688 57.181 56.400 0.155 0.000 0.814 171 E CB -0.056 29.721 29.700 0.129 0.000 0.752 171 E HN 0.423 nan 8.360 nan 0.000 0.466 172 L N 0.074 121.465 121.223 0.280 0.000 2.240 172 L HA -0.057 4.303 4.340 0.034 0.000 0.211 172 L C 2.300 179.347 176.870 0.295 0.000 1.106 172 L CA 0.267 55.314 54.840 0.344 0.000 0.793 172 L CB -0.337 41.957 42.059 0.391 0.000 0.927 172 L HN 0.390 nan 8.230 nan 0.000 0.446 173 W N 2.811 124.162 121.300 0.085 0.000 2.290 173 W HA -0.228 4.447 4.660 0.024 0.000 0.318 173 W C -0.707 175.775 176.519 -0.061 0.000 1.248 173 W CA 1.938 59.295 57.345 0.020 0.000 1.263 173 W CB -1.256 28.229 29.460 0.041 0.000 1.147 173 W HN 0.123 nan 8.180 nan 0.000 0.494 174 P HA -0.172 nan 4.420 nan 0.000 0.219 174 P C 1.216 178.235 177.300 -0.469 0.000 1.146 174 P CA 1.893 64.761 63.100 -0.385 0.000 0.808 174 P CB -0.462 30.992 31.700 -0.411 0.000 0.779 175 H N -1.465 117.469 119.070 -0.228 0.000 2.415 175 H HA 0.056 4.628 4.556 0.028 0.000 0.297 175 H C 1.923 177.124 175.328 -0.212 0.000 1.048 175 H CA 0.712 56.641 56.048 -0.199 0.000 1.365 175 H CB -0.419 29.200 29.762 -0.238 0.000 1.421 175 H HN 0.074 nan 8.280 nan 0.000 0.533 176 I N 1.627 122.048 120.570 -0.249 0.000 2.226 176 I HA -0.224 3.966 4.170 0.034 0.000 0.245 176 I C 2.368 178.189 176.117 -0.494 0.000 1.100 176 I CA 1.043 62.096 61.300 -0.412 0.000 1.374 176 I CB -1.017 36.539 38.000 -0.739 0.000 1.057 176 I HN 0.247 nan 8.210 nan 0.000 0.413 177 Q N 0.267 119.642 119.800 -0.708 0.000 2.077 177 Q HA -0.278 4.082 4.340 0.034 0.000 0.206 177 Q C 2.203 178.039 176.000 -0.274 0.000 0.989 177 Q CA 2.069 57.545 55.803 -0.545 0.000 0.853 177 Q CB -0.223 28.216 28.738 -0.498 0.000 0.907 177 Q HN 0.531 nan 8.270 nan 0.000 0.418 178 E N -0.423 119.664 120.200 -0.188 0.000 2.150 178 E HA -0.196 4.174 4.350 0.034 0.000 0.193 178 E C 1.690 178.269 176.600 -0.034 0.000 0.985 178 E CA 0.542 56.889 56.400 -0.087 0.000 0.814 178 E CB -0.029 29.643 29.700 -0.046 0.000 0.752 178 E HN 0.400 nan 8.360 nan 0.000 0.466 179 Y N 0.983 121.196 120.300 -0.145 0.000 2.163 179 Y HA -0.261 4.312 4.550 0.038 0.000 0.288 179 Y C 2.480 178.280 175.900 -0.167 0.000 1.136 179 Y CA 2.005 60.035 58.100 -0.116 0.000 1.147 179 Y CB -0.021 38.384 38.460 -0.092 0.000 0.987 179 Y HN 0.090 nan 8.280 nan 0.000 0.509 180 Q N 0.736 120.418 119.800 -0.196 0.000 2.135 180 Q HA -0.214 4.146 4.340 0.034 0.000 0.204 180 Q C 1.526 177.394 176.000 -0.220 0.000 0.981 180 Q CA 2.351 57.990 55.803 -0.273 0.000 0.856 180 Q CB -0.456 28.113 28.738 -0.281 0.000 0.902 180 Q HN 0.449 nan 8.270 nan 0.000 0.425 181 D N -0.394 119.904 120.400 -0.170 0.000 2.144 181 D HA -0.126 4.534 4.640 0.034 0.000 0.200 181 D C 1.789 178.018 176.300 -0.118 0.000 0.978 181 D CA 0.890 54.816 54.000 -0.123 0.000 0.833 181 D CB -0.201 40.543 40.800 -0.093 0.000 0.961 181 D HN 0.283 nan 8.370 nan 0.000 0.470 182 L N 1.103 122.243 121.223 -0.138 0.000 2.042 182 L HA -0.138 4.222 4.340 0.034 0.000 0.210 182 L C 2.161 178.971 176.870 -0.100 0.000 1.076 182 L CA 1.788 56.564 54.840 -0.106 0.000 0.749 182 L CB -0.768 41.195 42.059 -0.160 0.000 0.893 182 L HN -0.036 nan 8.230 nan 0.000 0.432 183 A N -0.705 121.961 122.820 -0.256 0.000 1.877 183 A HA -0.183 4.157 4.320 0.034 0.000 0.216 183 A C 2.269 179.786 177.584 -0.112 0.000 1.186 183 A CA 1.978 53.875 52.037 -0.234 0.000 0.620 183 A CB -0.932 17.863 19.000 -0.341 0.000 0.822 183 A HN 0.482 nan 8.150 nan 0.000 0.443 184 L N -0.619 120.531 121.223 -0.122 0.000 2.131 184 L HA -0.194 4.167 4.340 0.034 0.000 0.210 184 L C 2.591 179.406 176.870 -0.092 0.000 1.092 184 L CA 1.835 56.618 54.840 -0.093 0.000 0.759 184 L CB -0.355 41.650 42.059 -0.090 0.000 0.903 184 L HN 0.481 nan 8.230 nan 0.000 0.435 185 K N -0.810 119.528 120.400 -0.104 0.000 2.283 185 K HA -0.152 4.188 4.320 0.034 0.000 0.202 185 K C 1.325 177.722 176.600 -0.338 0.000 1.048 185 K CA 1.039 57.214 56.287 -0.186 0.000 0.948 185 K CB 0.092 32.485 32.500 -0.178 0.000 0.742 185 K HN 0.445 nan 8.250 nan 0.000 0.458 186 H N -1.190 117.825 119.070 -0.093 0.000 2.505 186 H HA 0.148 4.724 4.556 0.034 0.000 0.286 186 H C 0.582 175.862 175.328 -0.080 0.000 1.072 186 H CA 0.570 56.568 56.048 -0.083 0.000 1.141 186 H CB 1.099 30.801 29.762 -0.099 0.000 1.550 186 H HN 0.490 nan 8.280 nan 0.000 0.547 187 G N 1.656 110.439 108.800 -0.029 0.000 2.143 187 G HA2 -0.265 3.715 3.960 0.034 0.000 0.248 187 G HA3 -0.265 3.715 3.960 0.034 0.000 0.248 187 G C 0.125 175.004 174.900 -0.035 0.000 0.991 187 G CA -0.006 45.075 45.100 -0.032 0.000 0.689 187 G HN 0.349 nan 8.290 nan 0.000 0.522 188 I N 0.628 121.167 120.570 -0.051 0.000 2.330 188 I HA 0.249 4.439 4.170 0.034 0.000 0.289 188 I C 1.239 177.308 176.117 -0.080 0.000 1.001 188 I CA -0.790 60.467 61.300 -0.072 0.000 1.193 188 I CB 1.227 39.159 38.000 -0.113 0.000 1.345 188 I HN 0.085 nan 8.210 nan 0.000 0.461 189 N N 2.982 121.648 118.700 -0.058 0.000 2.244 189 N HA -0.117 4.644 4.740 0.034 0.000 0.183 189 N C -0.077 175.395 175.510 -0.064 0.000 1.016 189 N CA 0.924 53.944 53.050 -0.050 0.000 0.866 189 N CB 0.164 38.636 38.487 -0.024 0.000 0.980 189 N HN 0.525 nan 8.380 nan 0.000 0.430 190 D N -0.595 119.762 120.400 -0.071 0.000 2.763 190 D HA 0.100 4.761 4.640 0.034 0.000 0.235 190 D C 0.636 176.871 176.300 -0.108 0.000 1.334 190 D CA -0.496 53.458 54.000 -0.076 0.000 0.950 190 D CB 1.063 41.861 40.800 -0.004 0.000 1.433 190 D HN 0.107 nan 8.370 nan 0.000 0.580 191 I N -0.292 120.137 120.570 -0.234 0.000 2.614 191 I HA 0.000 4.191 4.170 0.034 0.000 0.258 191 I C 0.642 176.793 176.117 0.057 0.000 1.189 191 I CA 0.763 61.910 61.300 -0.255 0.000 1.462 191 I CB -0.314 37.461 38.000 -0.375 0.000 1.092 191 I HN 0.068 nan 8.210 nan 0.000 0.442 192 F N 1.071 121.128 119.950 0.178 0.000 2.693 192 F HA 0.376 4.923 4.527 0.032 0.000 0.303 192 F C 0.887 176.753 175.800 0.111 0.000 1.097 192 F CA -0.319 57.800 58.000 0.199 0.000 1.330 192 F CB -0.338 38.733 39.000 0.118 0.000 1.067 192 F HN 0.111 nan 8.300 nan 0.000 0.565 193 Q N -0.082 119.848 119.800 0.217 0.000 2.413 193 Q HA 0.219 4.580 4.340 0.034 0.000 0.276 193 Q C -0.327 175.730 176.000 0.095 0.000 1.099 193 Q CA -0.420 55.464 55.803 0.135 0.000 0.814 193 Q CB 2.014 30.806 28.738 0.090 0.000 1.379 193 Q HN 0.152 nan 8.270 nan 0.000 0.436 194 D N 1.756 122.207 120.400 0.085 0.000 2.708 194 D HA -0.208 4.452 4.640 0.034 0.000 0.236 194 D C -0.330 176.005 176.300 0.058 0.000 1.146 194 D CA 0.722 54.763 54.000 0.068 0.000 0.662 194 D CB -0.823 40.005 40.800 0.046 0.000 1.059 194 D HN 0.736 nan 8.370 nan 0.000 0.428 195 N N -2.033 116.709 118.700 0.070 0.000 2.714 195 N HA -0.227 4.533 4.740 0.034 0.000 0.250 195 N C 1.446 176.892 175.510 -0.107 0.000 1.117 195 N CA 1.029 54.079 53.050 0.000 0.000 0.719 195 N CB -1.347 37.128 38.487 -0.019 0.000 1.081 195 N HN 0.623 nan 8.380 nan 0.000 0.557 196 G N 0.325 109.075 108.800 -0.082 0.000 2.469 196 G HA2 -0.225 3.756 3.960 0.034 0.000 0.219 196 G HA3 -0.225 3.756 3.960 0.034 0.000 0.219 196 G C 1.489 176.145 174.900 -0.406 0.000 1.150 196 G CA 1.425 46.413 45.100 -0.188 0.000 0.763 196 G HN 0.496 nan 8.290 nan 0.000 0.561 197 G N 0.096 108.423 108.800 -0.788 0.000 2.484 197 G HA2 -0.026 3.954 3.960 0.034 0.000 0.218 197 G HA3 -0.026 3.954 3.960 0.034 0.000 0.218 197 G C 1.784 176.186 174.900 -0.829 0.000 1.130 197 G CA 0.976 45.223 45.100 -1.420 0.000 0.784 197 G HN 0.500 nan 8.290 nan 0.000 0.543 198 K N -0.590 119.465 120.400 -0.574 0.000 2.099 198 K HA 0.171 4.511 4.320 0.034 0.000 0.203 198 K C 2.233 178.716 176.600 -0.194 0.000 1.047 198 K CA 0.287 56.339 56.287 -0.392 0.000 0.963 198 K CB -0.348 31.573 32.500 -0.966 0.000 0.759 198 K HN 0.180 nan 8.250 nan 0.000 0.451 199 L N 2.106 123.238 121.223 -0.153 0.000 2.043 199 L HA -0.194 4.166 4.340 0.034 0.000 0.212 199 L C 2.126 178.937 176.870 -0.099 0.000 1.075 199 L CA 1.429 56.261 54.840 -0.014 0.000 0.752 199 L CB -0.662 41.384 42.059 -0.022 0.000 0.891 199 L HN 0.130 nan 8.230 nan 0.000 0.432 200 L N -0.388 120.716 121.223 -0.199 0.000 2.043 200 L HA -0.281 4.080 4.340 0.034 0.000 0.212 200 L C 2.507 179.236 176.870 -0.235 0.000 1.075 200 L CA 1.969 56.652 54.840 -0.261 0.000 0.752 200 L CB -0.840 40.983 42.059 -0.393 0.000 0.891 200 L HN 0.500 nan 8.230 nan 0.000 0.432 201 Q N -1.295 118.405 119.800 -0.166 0.000 2.096 201 Q HA -0.199 4.162 4.340 0.034 0.000 0.204 201 Q C 2.154 178.038 176.000 -0.194 0.000 0.982 201 Q CA 1.988 57.684 55.803 -0.179 0.000 0.850 201 Q CB -0.442 28.207 28.738 -0.148 0.000 0.901 201 Q HN 0.480 nan 8.270 nan 0.000 0.422 202 V N 1.064 120.917 119.914 -0.100 0.000 2.407 202 V HA -0.246 3.895 4.120 0.034 0.000 0.248 202 V C 2.119 178.131 176.094 -0.136 0.000 1.055 202 V CA 1.531 63.774 62.300 -0.096 0.000 1.049 202 V CB -0.475 31.353 31.823 0.008 0.000 0.662 202 V HN 0.339 nan 8.190 nan 0.000 0.455 203 L N -1.008 120.128 121.223 -0.144 0.000 2.072 203 L HA -0.092 4.268 4.340 0.034 0.000 0.205 203 L C 2.365 179.133 176.870 -0.169 0.000 1.079 203 L CA 1.213 55.968 54.840 -0.142 0.000 0.752 203 L CB -0.436 41.534 42.059 -0.148 0.000 0.906 203 L HN 0.285 nan 8.230 nan 0.000 0.436 204 L N -0.404 120.664 121.223 -0.258 0.000 2.046 204 L HA -0.226 4.134 4.340 0.034 0.000 0.208 204 L C 2.495 179.273 176.870 -0.154 0.000 1.077 204 L CA 1.360 56.051 54.840 -0.248 0.000 0.747 204 L CB -0.400 41.420 42.059 -0.397 0.000 0.896 204 L HN 0.204 nan 8.230 nan 0.000 0.432 205 I N -0.037 120.399 120.570 -0.223 0.000 2.142 205 I HA -0.296 3.895 4.170 0.034 0.000 0.240 205 I C 2.710 178.760 176.117 -0.111 0.000 1.078 205 I CA 2.108 63.275 61.300 -0.221 0.000 1.343 205 I CB -0.437 37.310 38.000 -0.423 0.000 1.046 205 I HN 0.415 nan 8.210 nan 0.000 0.405 206 T N -2.011 112.474 114.554 -0.116 0.000 3.023 206 T HA 0.120 4.490 4.350 0.034 0.000 0.266 206 T C 1.623 176.288 174.700 -0.059 0.000 1.093 206 T CA 0.641 62.684 62.100 -0.095 0.000 1.129 206 T CB 0.013 68.795 68.868 -0.144 0.000 0.899 206 T HN 0.581 nan 8.240 nan 0.000 0.491 207 G N 1.191 109.977 108.800 -0.023 0.000 2.136 207 G HA2 -0.200 3.780 3.960 0.034 0.000 0.242 207 G HA3 -0.200 3.780 3.960 0.034 0.000 0.242 207 G C -0.068 174.829 174.900 -0.005 0.000 0.989 207 G CA 0.139 45.241 45.100 0.003 0.000 0.682 207 G HN 0.641 nan 8.290 nan 0.000 0.522 208 L N 0.748 121.949 121.223 -0.035 0.000 2.417 208 L HA 0.533 4.893 4.340 0.034 0.000 0.268 208 L C 0.641 177.525 176.870 0.024 0.000 1.158 208 L CA -0.031 54.792 54.840 -0.028 0.000 0.819 208 L CB 1.145 43.147 42.059 -0.095 0.000 1.112 208 L HN 0.126 nan 8.230 nan 0.000 0.458 209 T N 1.773 116.351 114.554 0.041 0.000 2.792 209 T HA 0.302 4.672 4.350 0.034 0.000 0.280 209 T C -0.328 174.392 174.700 0.032 0.000 0.990 209 T CA -0.429 61.699 62.100 0.046 0.000 0.960 209 T CB 1.869 70.759 68.868 0.035 0.000 0.939 209 T HN 0.408 nan 8.240 nan 0.000 0.439 210 V N 5.123 125.050 119.914 0.022 0.000 2.811 210 V HA 0.485 4.625 4.120 0.034 0.000 0.302 210 V C -0.537 175.560 176.094 0.005 0.000 1.063 210 V CA -0.255 62.050 62.300 0.008 0.000 1.088 210 V CB 0.273 32.094 31.823 -0.003 0.000 0.982 210 V HN 0.771 nan 8.190 nan 0.000 0.485 211 L N 6.780 128.004 121.223 0.002 0.000 2.280 211 L HA 0.489 4.849 4.340 0.034 0.000 0.287 211 L C -2.076 174.790 176.870 -0.007 0.000 1.023 211 L CA -1.800 53.039 54.840 -0.001 0.000 0.819 211 L CB 1.561 43.620 42.059 0.001 0.000 1.212 211 L HN 0.604 nan 8.230 nan 0.000 0.420 212 P HA 0.100 nan 4.420 nan 0.000 0.264 212 P C 0.001 177.296 177.300 -0.009 0.000 1.193 212 P CA -0.010 63.083 63.100 -0.010 0.000 0.763 212 P CB 0.774 32.467 31.700 -0.012 0.000 0.810 217 N N -0.167 118.529 118.700 -0.007 0.000 2.381 217 N HA 0.280 5.040 4.740 0.034 0.000 0.254 217 N C 0.169 175.663 175.510 -0.027 0.000 1.264 217 N CA -0.539 52.499 53.050 -0.021 0.000 0.942 217 N CB 1.042 39.513 38.487 -0.027 0.000 1.190 217 N HN 0.404 nan 8.380 nan 0.000 0.495 218 D N -0.406 119.964 120.400 -0.050 0.000 2.213 218 D HA 0.121 4.781 4.640 0.034 0.000 0.205 218 D C 0.023 176.317 176.300 -0.009 0.000 0.961 218 D CA 0.824 54.795 54.000 -0.047 0.000 0.853 218 D CB 0.215 40.952 40.800 -0.105 0.000 0.967 218 D HN 0.493 nan 8.370 nan 0.000 0.496 219 A N -0.441 122.403 122.820 0.039 0.000 2.599 219 A HA 0.610 4.950 4.320 0.034 0.000 0.290 219 A C -1.662 176.026 177.584 0.172 0.000 1.101 219 A CA -0.554 51.532 52.037 0.080 0.000 0.674 219 A CB 1.985 21.016 19.000 0.051 0.000 1.277 219 A HN -0.067 nan 8.150 nan 0.000 0.419 220 V N 1.155 121.169 119.914 0.166 0.000 2.888 220 V HA 0.630 4.770 4.120 0.034 0.000 0.309 220 V C -1.405 174.809 176.094 0.199 0.000 1.114 220 V CA -0.301 62.108 62.300 0.183 0.000 0.940 220 V CB 2.069 33.934 31.823 0.071 0.000 1.021 220 V HN 1.263 nan 8.190 nan 0.000 0.426 221 D N 3.195 123.756 120.400 0.269 0.000 2.506 221 D HA 0.258 4.918 4.640 0.034 0.000 0.272 221 D C 0.784 177.139 176.300 0.091 0.000 1.214 221 D CA -0.090 54.015 54.000 0.176 0.000 1.067 221 D CB 0.462 41.400 40.800 0.229 0.000 1.117 221 D HN 0.505 nan 8.370 nan 0.000 0.578 222 N N -0.883 117.853 118.700 0.059 0.000 2.120 222 N HA -0.129 4.631 4.740 0.034 0.000 0.188 222 N C 1.672 177.199 175.510 0.029 0.000 1.024 222 N CA 1.109 54.178 53.050 0.031 0.000 0.852 222 N CB -0.204 38.290 38.487 0.011 0.000 1.003 222 N HN 0.529 nan 8.380 nan 0.000 0.424 223 A N 0.370 123.213 122.820 0.038 0.000 2.178 223 A HA 0.108 4.448 4.320 0.034 0.000 0.218 223 A C 1.738 179.334 177.584 0.020 0.000 1.157 223 A CA 1.424 53.478 52.037 0.029 0.000 0.689 223 A CB -0.538 18.484 19.000 0.036 0.000 0.787 223 A HN 0.451 nan 8.150 nan 0.000 0.465 224 G N -1.981 106.834 108.800 0.025 0.000 2.179 224 G HA2 -0.217 3.764 3.960 0.034 0.000 0.220 224 G HA3 -0.217 3.764 3.960 0.034 0.000 0.220 224 G C 0.160 175.047 174.900 -0.022 0.000 0.990 224 G CA 0.386 45.490 45.100 0.005 0.000 0.646 224 G HN 0.828 nan 8.290 nan 0.000 0.517 225 Q N 1.438 121.222 119.800 -0.028 0.000 2.332 225 Q HA 0.571 4.932 4.340 0.034 0.000 0.263 225 Q C 0.373 176.194 176.000 -0.299 0.000 0.979 225 Q CA 0.278 55.984 55.803 -0.163 0.000 0.885 225 Q CB 0.361 28.996 28.738 -0.172 0.000 1.218 225 Q HN 0.574 nan 8.270 nan 0.000 0.405 226 E N 2.538 122.498 120.200 -0.401 0.000 2.232 226 E HA 0.485 4.855 4.350 0.034 0.000 0.265 226 E C -1.083 175.148 176.600 -0.615 0.000 1.001 226 E CA -0.714 55.487 56.400 -0.332 0.000 0.870 226 E CB 1.214 30.836 29.700 -0.129 0.000 1.175 226 E HN 0.555 nan 8.360 nan 0.000 0.407 227 Y N -0.459 119.817 120.300 -0.040 0.000 2.571 227 Y HA 0.231 4.802 4.550 0.034 0.000 0.341 227 Y C -0.156 175.625 175.900 -0.199 0.000 1.076 227 Y CA -1.127 56.926 58.100 -0.080 0.000 1.029 227 Y CB 1.563 39.981 38.460 -0.071 0.000 1.308 227 Y HN 0.284 nan 8.280 nan 0.000 0.461 228 E N 1.759 121.822 120.200 -0.229 0.000 2.266 228 E HA 0.420 4.790 4.350 0.034 0.000 0.277 228 E C -1.536 174.761 176.600 -0.506 0.000 1.018 228 E CA -0.641 55.385 56.400 -0.624 0.000 0.840 228 E CB 2.025 30.717 29.700 -1.680 0.000 1.082 228 E HN 0.504 nan 8.360 nan 0.000 0.395 229 L N 3.895 124.855 121.223 -0.438 0.000 2.406 229 L HA 0.357 4.717 4.340 0.034 0.000 0.270 229 L C -1.180 175.502 176.870 -0.314 0.000 0.982 229 L CA -0.432 54.215 54.840 -0.322 0.000 0.843 229 L CB 0.876 42.831 42.059 -0.173 0.000 1.225 229 L HN 0.177 nan 8.230 nan 0.000 0.412 230 K N 2.730 122.910 120.400 -0.366 0.000 2.340 230 K HA 0.856 5.196 4.320 0.034 0.000 0.244 230 K C -0.823 175.827 176.600 0.082 0.000 0.973 230 K CA -0.612 55.585 56.287 -0.150 0.000 0.828 230 K CB 2.127 34.508 32.500 -0.199 0.000 1.226 230 K HN 0.680 nan 8.250 nan 0.000 0.437 231 S N 0.212 116.087 115.700 0.292 0.000 2.579 231 S HA 0.824 5.315 4.470 0.034 0.000 0.272 231 S C -0.424 174.333 174.600 0.262 0.000 1.141 231 S CA -0.926 57.436 58.200 0.271 0.000 0.843 231 S CB 1.217 64.418 63.200 0.002 0.000 1.122 231 S HN 0.595 nan 8.310 nan 0.000 0.468 232 I N -1.391 119.209 120.570 0.049 0.000 2.994 232 I HA 0.646 4.837 4.170 0.034 0.000 0.306 232 I C -1.686 174.470 176.117 0.065 0.000 1.195 232 I CA -1.290 59.980 61.300 -0.050 0.000 1.001 232 I CB 2.107 39.865 38.000 -0.403 0.000 1.244 232 I HN 0.575 nan 8.210 nan 0.000 0.437 233 N N 2.946 121.721 118.700 0.126 0.000 2.500 233 N HA 0.387 5.147 4.740 0.034 0.000 0.236 233 N C 0.790 176.338 175.510 0.062 0.000 1.022 233 N CA -0.467 52.684 53.050 0.169 0.000 0.935 233 N CB 1.766 40.356 38.487 0.172 0.000 1.147 233 N HN 0.708 nan 8.380 nan 0.000 0.512 234 I N 1.486 122.087 120.570 0.052 0.000 2.423 234 I HA -0.277 3.913 4.170 0.034 0.000 0.254 234 I C 0.930 177.058 176.117 0.017 0.000 1.151 234 I CA 1.430 62.732 61.300 0.004 0.000 1.421 234 I CB 0.172 38.184 38.000 0.020 0.000 1.079 234 I HN 0.556 nan 8.210 nan 0.000 0.431 235 D N -0.209 120.218 120.400 0.046 0.000 2.363 235 D HA -0.117 4.543 4.640 0.034 0.000 0.226 235 D C 1.565 177.884 176.300 0.032 0.000 1.020 235 D CA 0.586 54.610 54.000 0.040 0.000 0.892 235 D CB 0.056 40.887 40.800 0.052 0.000 0.900 235 D HN 0.288 nan 8.370 nan 0.000 0.531 236 L N -1.042 120.199 121.223 0.030 0.000 2.653 236 L HA 0.332 4.692 4.340 0.034 0.000 0.230 236 L C 0.581 177.456 176.870 0.009 0.000 1.055 236 L CA 0.413 55.269 54.840 0.027 0.000 0.880 236 L CB 0.570 42.654 42.059 0.042 0.000 1.195 236 L HN 0.044 nan 8.230 nan 0.000 0.492 237 T N -1.675 112.871 114.554 -0.013 0.000 2.821 237 T HA 0.372 4.742 4.350 0.034 0.000 0.306 237 T C -0.329 174.317 174.700 -0.090 0.000 1.313 237 T CA -0.475 61.599 62.100 -0.042 0.000 1.012 237 T CB 1.260 70.101 68.868 -0.045 0.000 1.298 237 T HN -0.157 nan 8.240 nan 0.000 0.502 238 K N 0.883 121.230 120.400 -0.088 0.000 2.469 238 K HA 0.331 4.671 4.320 0.034 0.000 0.204 238 K C 0.430 176.952 176.600 -0.130 0.000 1.047 238 K CA -0.155 56.066 56.287 -0.109 0.000 1.072 238 K CB 1.301 33.773 32.500 -0.047 0.000 0.863 238 K HN 0.649 nan 8.250 nan 0.000 0.530 239 G N 0.679 109.393 108.800 -0.144 0.000 2.617 239 G HA2 0.557 4.537 3.960 0.034 0.000 0.306 239 G HA3 0.557 4.537 3.960 0.034 0.000 0.306 239 G C -1.128 173.698 174.900 -0.123 0.000 1.360 239 G CA -0.515 44.538 45.100 -0.079 0.000 0.983 239 G HN -0.093 nan 8.290 nan 0.000 0.496 240 F N 1.293 121.302 119.950 0.098 0.000 2.412 240 F HA 0.391 4.938 4.527 0.034 0.000 0.348 240 F C 1.276 177.162 175.800 0.144 0.000 1.102 240 F CA 0.070 58.174 58.000 0.173 0.000 1.196 240 F CB 1.572 40.793 39.000 0.368 0.000 1.144 240 F HN 0.242 nan 8.300 nan 0.000 0.541 241 S N 0.748 116.619 115.700 0.286 0.000 2.603 241 S HA 0.335 4.825 4.470 0.034 0.000 0.268 241 S C 0.862 175.568 174.600 0.178 0.000 1.317 241 S CA -0.029 58.257 58.200 0.143 0.000 1.012 241 S CB 1.354 64.592 63.200 0.063 0.000 0.926 241 S HN 0.851 nan 8.310 nan 0.000 0.539 242 T N -1.241 113.360 114.554 0.078 0.000 3.429 242 T HA 0.279 4.649 4.350 0.034 0.000 0.212 242 T C -0.249 174.547 174.700 0.160 0.000 0.980 242 T CA -0.095 62.102 62.100 0.160 0.000 1.201 242 T CB -0.017 68.877 68.868 0.043 0.000 1.289 242 T HN 0.609 nan 8.240 nan 0.000 0.346 243 H N 0.074 119.094 119.070 -0.084 0.000 3.087 243 H HA 0.322 4.898 4.556 0.034 0.000 0.348 243 H C -0.050 175.142 175.328 -0.225 0.000 1.092 243 H CA -0.439 55.564 56.048 -0.074 0.000 1.285 243 H CB 1.368 31.129 29.762 -0.003 0.000 1.875 243 H HN 0.376 nan 8.280 nan 0.000 0.512 244 H N 3.093 122.129 119.070 -0.056 0.000 2.491 244 H HA -0.044 4.532 4.556 0.034 0.000 0.290 244 H C 0.014 175.077 175.328 -0.441 0.000 1.050 244 H CA 0.996 56.913 56.048 -0.219 0.000 1.309 244 H CB 0.572 30.158 29.762 -0.293 0.000 1.392 244 H HN 0.495 nan 8.280 nan 0.000 0.554 245 H N -0.327 119.104 119.070 0.602 0.000 2.386 245 H HA 0.162 4.738 4.556 0.034 0.000 0.232 245 H C -0.426 174.830 175.328 -0.120 0.000 1.416 245 H CA -0.482 55.691 56.048 0.209 0.000 1.285 245 H CB 0.252 30.127 29.762 0.188 0.000 1.625 245 H HN 0.000 nan 8.280 nan 0.000 0.521 246 M N 3.437 122.994 119.600 -0.072 0.000 2.238 246 M HA 0.136 4.636 4.480 0.034 0.000 0.350 246 M C -0.128 176.050 176.300 -0.202 0.000 1.321 246 M CA 0.440 55.605 55.300 -0.225 0.000 1.097 246 M CB -0.136 32.313 32.600 -0.253 0.000 1.713 246 M HN 0.743 nan 8.290 nan 0.000 0.455 247 N N 3.425 121.883 118.700 -0.402 0.000 3.116 247 N HA 0.392 5.152 4.740 0.034 0.000 0.244 247 N C -2.937 172.153 175.510 -0.700 0.000 1.485 247 N CA -1.424 51.157 53.050 -0.782 0.000 0.884 247 N CB 0.968 38.962 38.487 -0.822 0.000 1.415 247 N HN 0.170 nan 8.380 nan 0.000 0.524 248 P HA -0.089 nan 4.420 nan 0.000 0.218 248 P C 1.469 178.541 177.300 -0.380 0.000 1.146 248 P CA 0.748 63.533 63.100 -0.526 0.000 0.813 248 P CB 0.279 31.642 31.700 -0.561 0.000 0.778 249 V N -0.824 118.841 119.914 -0.416 0.000 2.407 249 V HA -0.181 3.959 4.120 0.034 0.000 0.245 249 V C 2.271 178.178 176.094 -0.311 0.000 1.041 249 V CA 1.416 63.540 62.300 -0.293 0.000 1.040 249 V CB -0.932 30.753 31.823 -0.229 0.000 0.671 249 V HN 0.035 nan 8.190 nan 0.000 0.455 250 I N -0.097 120.225 120.570 -0.413 0.000 2.286 250 I HA -0.261 3.929 4.170 0.034 0.000 0.248 250 I C 2.231 177.957 176.117 -0.651 0.000 1.115 250 I CA 1.768 62.727 61.300 -0.568 0.000 1.392 250 I CB -0.351 37.225 38.000 -0.707 0.000 1.065 250 I HN 0.228 nan 8.210 nan 0.000 0.418 251 I N 0.673 120.998 120.570 -0.409 0.000 2.226 251 I HA -0.279 3.911 4.170 0.034 0.000 0.245 251 I C 2.766 178.720 176.117 -0.271 0.000 1.100 251 I CA 1.327 62.479 61.300 -0.247 0.000 1.374 251 I CB -0.547 37.414 38.000 -0.065 0.000 1.057 251 I HN 0.182 nan 8.210 nan 0.000 0.413 252 A N 0.488 123.178 122.820 -0.216 0.000 1.972 252 A HA -0.219 4.121 4.320 0.034 0.000 0.219 252 A C 2.217 179.735 177.584 -0.110 0.000 1.169 252 A CA 1.667 53.614 52.037 -0.151 0.000 0.635 252 A CB -0.338 18.591 19.000 -0.118 0.000 0.810 252 A HN 0.204 nan 8.150 nan 0.000 0.446 253 K N -0.831 119.494 120.400 -0.125 0.000 2.001 253 K HA -0.011 4.329 4.320 0.034 0.000 0.208 253 K C 1.726 178.386 176.600 0.100 0.000 1.048 253 K CA 1.605 57.865 56.287 -0.045 0.000 0.932 253 K CB -0.640 31.814 32.500 -0.078 0.000 0.715 253 K HN 0.692 nan 8.250 nan 0.000 0.437 254 Y N 0.432 120.741 120.300 0.014 0.000 2.114 254 Y HA -0.308 4.262 4.550 0.034 0.000 0.282 254 Y C 2.337 178.331 175.900 0.157 0.000 1.165 254 Y CA 1.058 59.274 58.100 0.194 0.000 1.148 254 Y CB -0.089 38.587 38.460 0.361 0.000 0.972 254 Y HN 0.108 nan 8.280 nan 0.000 0.504 255 R N 1.332 121.801 120.500 -0.051 0.000 2.341 255 R HA -0.171 4.189 4.340 0.034 0.000 0.213 255 R C 1.264 177.620 176.300 0.093 0.000 1.082 255 R CA 1.206 57.246 56.100 -0.101 0.000 1.017 255 R CB -0.095 30.022 30.300 -0.304 0.000 0.860 255 R HN 0.549 nan 8.270 nan 0.000 0.473 256 Q N 0.003 119.865 119.800 0.103 0.000 2.356 256 Q HA 0.094 4.454 4.340 0.034 0.000 0.205 256 Q C 0.345 176.397 176.000 0.087 0.000 0.901 256 Q CA 0.259 56.107 55.803 0.075 0.000 0.938 256 Q CB 1.074 29.833 28.738 0.035 0.000 1.081 256 Q HN 0.222 nan 8.270 nan 0.000 0.517 257 V N -2.852 117.158 119.914 0.160 0.000 3.040 257 V HA 0.631 4.771 4.120 0.034 0.000 0.312 257 V C -3.036 173.224 176.094 0.278 0.000 1.115 257 V CA -3.276 59.096 62.300 0.120 0.000 0.998 257 V CB 1.870 33.707 31.823 0.023 0.000 1.042 257 V HN -0.210 nan 8.190 nan 0.000 0.433 258 P HA 0.295 nan 4.420 nan 0.000 0.274 258 P C -1.439 176.187 177.300 0.542 0.000 1.231 258 P CA 0.135 63.461 63.100 0.376 0.000 0.790 258 P CB 0.305 32.220 31.700 0.358 0.000 0.951 259 W N 1.897 123.280 121.300 0.138 0.000 2.496 259 W HA 0.407 5.087 4.660 0.034 0.000 0.327 259 W C -0.397 176.055 176.519 -0.112 0.000 1.086 259 W CA -0.197 57.101 57.345 -0.077 0.000 1.222 259 W CB 0.535 29.821 29.460 -0.290 0.000 1.304 259 W HN 0.106 nan 8.180 nan 0.000 0.547 260 I N 3.540 124.049 120.570 -0.101 0.000 2.377 260 I HA 0.349 4.539 4.170 0.034 0.000 0.293 260 I C -0.987 174.951 176.117 -0.298 0.000 0.987 260 I CA -1.162 60.075 61.300 -0.105 0.000 1.185 260 I CB 0.692 38.587 38.000 -0.175 0.000 1.341 260 I HN 0.180 nan 8.210 nan 0.000 0.455 261 F N 4.310 124.221 119.950 -0.064 0.000 2.445 261 F HA 0.576 5.124 4.527 0.033 0.000 0.348 261 F C 0.429 176.217 175.800 -0.019 0.000 1.125 261 F CA -0.610 57.255 58.000 -0.225 0.000 0.983 261 F CB 1.788 40.487 39.000 -0.503 0.000 1.198 261 F HN 0.491 nan 8.300 nan 0.000 0.436 262 A N 5.148 128.048 122.820 0.132 0.000 2.292 262 A HA 0.823 5.164 4.320 0.034 0.000 0.319 262 A C -0.591 176.947 177.584 -0.077 0.000 1.206 262 A CA -0.515 51.506 52.037 -0.028 0.000 0.835 262 A CB 0.426 19.281 19.000 -0.243 0.000 1.164 262 A HN 0.744 nan 8.150 nan 0.000 0.505 263 I N 3.177 123.723 120.570 -0.040 0.000 2.382 263 I HA 0.285 4.475 4.170 0.034 0.000 0.285 263 I C -1.235 174.884 176.117 0.003 0.000 1.007 263 I CA -0.412 60.896 61.300 0.013 0.000 1.142 263 I CB 0.911 39.026 38.000 0.192 0.000 1.289 263 I HN 0.561 nan 8.210 nan 0.000 0.453 264 Y N 5.102 125.502 120.300 0.167 0.000 2.334 264 Y HA 0.587 5.158 4.550 0.035 0.000 0.328 264 Y C 0.282 176.260 175.900 0.129 0.000 1.130 264 Y CA -1.121 57.070 58.100 0.151 0.000 1.163 264 Y CB 1.139 39.690 38.460 0.152 0.000 1.207 264 Y HN 0.436 nan 8.280 nan 0.000 0.471 265 R N 1.296 121.978 120.500 0.304 0.000 2.483 265 R HA 0.521 4.881 4.340 0.034 0.000 0.303 265 R C 0.407 176.826 176.300 0.199 0.000 0.987 265 R CA 0.311 56.535 56.100 0.205 0.000 0.881 265 R CB 0.876 31.268 30.300 0.155 0.000 1.177 265 R HN 0.936 nan 8.270 nan 0.000 0.451 266 G N 3.984 112.884 108.800 0.165 0.000 2.556 266 G HA2 -0.359 3.622 3.960 0.034 0.000 0.283 266 G HA3 -0.359 3.622 3.960 0.034 0.000 0.283 266 G C 0.599 175.609 174.900 0.183 0.000 1.177 266 G CA 0.410 45.596 45.100 0.143 0.000 0.978 266 G HN 0.771 nan 8.290 nan 0.000 0.554 267 I N -0.348 120.349 120.570 0.212 0.000 3.883 267 I HA 0.684 4.874 4.170 0.034 0.000 0.326 267 I C 1.156 177.548 176.117 0.458 0.000 1.283 267 I CA 0.719 62.217 61.300 0.330 0.000 1.161 267 I CB -0.113 38.034 38.000 0.245 0.000 1.012 267 I HN 0.888 nan 8.210 nan 0.000 0.421 268 A N 1.628 124.679 122.820 0.386 0.000 2.306 268 A HA 0.652 4.992 4.320 0.034 0.000 0.330 268 A C -0.561 177.201 177.584 0.297 0.000 1.146 268 A CA -0.596 51.639 52.037 0.329 0.000 0.827 268 A CB 0.969 20.147 19.000 0.296 0.000 1.178 268 A HN 0.318 nan 8.150 nan 0.000 0.490 269 I N 0.774 121.477 120.570 0.222 0.000 2.396 269 I HA 0.204 4.394 4.170 0.034 0.000 0.289 269 I C 0.946 177.225 176.117 0.270 0.000 1.056 269 I CA 0.296 61.769 61.300 0.289 0.000 1.365 269 I CB 0.781 38.864 38.000 0.138 0.000 1.407 269 I HN 0.914 nan 8.210 nan 0.000 0.509 270 E N 6.042 126.400 120.200 0.263 0.000 2.140 270 E HA 0.337 4.707 4.350 0.034 0.000 0.191 270 E C -0.032 176.699 176.600 0.218 0.000 0.973 270 E CA 0.559 57.087 56.400 0.214 0.000 0.829 270 E CB 0.322 30.125 29.700 0.172 0.000 0.781 270 E HN 0.765 nan 8.360 nan 0.000 0.466 271 A N 0.126 123.092 122.820 0.245 0.000 2.599 271 A HA 0.563 4.904 4.320 0.034 0.000 0.294 271 A C -1.552 176.163 177.584 0.218 0.000 1.055 271 A CA -0.743 51.425 52.037 0.219 0.000 0.683 271 A CB 0.945 20.063 19.000 0.196 0.000 1.278 271 A HN 0.160 nan 8.150 nan 0.000 0.412 272 I N 0.926 121.568 120.570 0.121 0.000 2.533 272 I HA 0.568 4.758 4.170 0.034 0.000 0.290 272 I C -1.362 174.678 176.117 -0.127 0.000 1.056 272 I CA -0.486 60.865 61.300 0.086 0.000 1.057 272 I CB 1.948 39.984 38.000 0.060 0.000 1.240 272 I HN 0.681 nan 8.210 nan 0.000 0.423 273 Y N 3.812 124.181 120.300 0.114 0.000 2.570 273 Y HA 0.651 5.221 4.550 0.034 0.000 0.345 273 Y C -0.254 175.742 175.900 0.161 0.000 1.014 273 Y CA -0.820 57.344 58.100 0.108 0.000 1.063 273 Y CB 2.317 40.821 38.460 0.074 0.000 1.272 273 Y HN 0.426 nan 8.280 nan 0.000 0.477 274 R N 2.230 122.916 120.500 0.311 0.000 2.575 274 R HA 0.720 5.081 4.340 0.034 0.000 0.293 274 R C -2.404 174.072 176.300 0.293 0.000 0.983 274 R CA -0.687 55.581 56.100 0.280 0.000 0.887 274 R CB 0.990 31.391 30.300 0.168 0.000 1.184 274 R HN 0.638 nan 8.270 nan 0.000 0.445 275 L N 3.210 124.641 121.223 0.347 0.000 2.365 275 L HA 0.423 4.783 4.340 0.034 0.000 0.273 275 L C -0.330 176.689 176.870 0.247 0.000 1.000 275 L CA -0.674 54.322 54.840 0.260 0.000 0.819 275 L CB 1.905 44.111 42.059 0.245 0.000 1.284 275 L HN 0.591 nan 8.230 nan 0.000 0.418 276 E N 3.020 123.325 120.200 0.176 0.000 2.345 276 E HA 0.283 4.653 4.350 0.034 0.000 0.259 276 E C -1.770 174.917 176.600 0.146 0.000 1.117 276 E CA -2.090 54.408 56.400 0.165 0.000 0.913 276 E CB 0.284 30.058 29.700 0.124 0.000 1.057 276 E HN 0.262 nan 8.360 nan 0.000 0.432 277 P HA -0.262 nan 4.420 nan 0.000 0.216 277 P C 1.246 178.634 177.300 0.148 0.000 1.154 277 P CA 2.152 65.376 63.100 0.207 0.000 0.865 277 P CB 0.083 31.901 31.700 0.197 0.000 0.789 278 K N -0.527 119.932 120.400 0.099 0.000 2.152 278 K HA -0.170 4.171 4.320 0.034 0.000 0.206 278 K C 1.016 177.626 176.600 0.018 0.000 1.048 278 K CA 1.772 58.093 56.287 0.058 0.000 0.933 278 K CB -0.956 31.573 32.500 0.047 0.000 0.721 278 K HN 0.150 nan 8.250 nan 0.000 0.447 279 D N 0.899 121.312 120.400 0.021 0.000 2.347 279 D HA -0.008 4.652 4.640 0.034 0.000 0.215 279 D C 1.666 177.967 176.300 0.002 0.000 0.976 279 D CA 0.687 54.689 54.000 0.003 0.000 0.884 279 D CB 0.173 41.001 40.800 0.047 0.000 0.915 279 D HN 0.276 nan 8.370 nan 0.000 0.526 280 L N 0.092 121.230 121.223 -0.142 0.000 2.766 280 L HA 0.089 4.449 4.340 0.034 0.000 0.242 280 L C 1.941 178.384 176.870 -0.711 0.000 1.136 280 L CA 0.000 54.551 54.840 -0.482 0.000 0.933 280 L CB 0.558 42.118 42.059 -0.832 0.000 1.241 280 L HN -0.240 nan 8.230 nan 0.000 0.522 281 E N 0.879 120.913 120.200 -0.277 0.000 2.160 281 E HA -0.287 4.083 4.350 0.034 0.000 0.195 281 E C 1.885 178.346 176.600 -0.232 0.000 0.991 281 E CA 1.554 57.883 56.400 -0.117 0.000 0.810 281 E CB -0.225 29.493 29.700 0.029 0.000 0.742 281 E HN 0.402 nan 8.360 nan 0.000 0.466 282 F N -0.481 119.231 119.950 -0.398 0.000 2.161 282 F HA -0.248 4.299 4.527 0.034 0.000 0.300 282 F C 1.600 176.886 175.800 -0.856 0.000 1.089 282 F CA 1.657 59.332 58.000 -0.541 0.000 1.282 282 F CB -0.369 38.305 39.000 -0.544 0.000 1.010 282 F HN 0.105 nan 8.300 nan 0.000 0.485 283 Y N -1.259 118.501 120.300 -0.901 0.000 2.206 283 Y HA -0.190 4.380 4.550 0.034 0.000 0.292 283 Y C 2.346 177.463 175.900 -1.305 0.000 1.123 283 Y CA 1.887 59.091 58.100 -1.494 0.000 1.142 283 Y CB -1.038 36.325 38.460 -1.829 0.000 1.006 283 Y HN 0.073 nan 8.280 nan 0.000 0.518 284 Y N -0.054 119.964 120.300 -0.470 0.000 2.081 284 Y HA -0.377 4.193 4.550 0.034 0.000 0.280 284 Y C 2.388 178.223 175.900 -0.109 0.000 1.163 284 Y CA 1.192 59.239 58.100 -0.087 0.000 1.135 284 Y CB -0.584 37.884 38.460 0.014 0.000 0.970 284 Y HN 0.157 nan 8.280 nan 0.000 0.498 285 D N 0.440 120.795 120.400 -0.075 0.000 2.116 285 D HA -0.245 4.415 4.640 0.034 0.000 0.193 285 D C 2.111 178.276 176.300 -0.225 0.000 0.998 285 D CA 1.936 55.854 54.000 -0.136 0.000 0.836 285 D CB -0.193 40.483 40.800 -0.207 0.000 0.951 285 D HN 0.173 nan 8.370 nan 0.000 0.449 286 K N -0.605 119.481 120.400 -0.523 0.000 2.063 286 K HA -0.162 4.178 4.320 0.034 0.000 0.208 286 K C 1.907 178.457 176.600 -0.084 0.000 1.048 286 K CA 1.433 57.429 56.287 -0.485 0.000 0.928 286 K CB -0.229 31.732 32.500 -0.897 0.000 0.713 286 K HN 0.332 nan 8.250 nan 0.000 0.442 287 W N 1.436 122.729 121.300 -0.012 0.000 2.453 287 W HA 0.013 4.693 4.660 0.034 0.000 0.289 287 W C 1.825 178.413 176.519 0.115 0.000 1.215 287 W CA 0.393 57.786 57.345 0.080 0.000 1.297 287 W CB -0.726 28.813 29.460 0.132 0.000 1.113 287 W HN 0.254 nan 8.180 nan 0.000 0.551 288 E N 0.482 120.868 120.200 0.310 0.000 2.031 288 E HA -0.189 4.182 4.350 0.034 0.000 0.193 288 E C 2.217 179.061 176.600 0.407 0.000 0.994 288 E CA 1.387 57.972 56.400 0.309 0.000 0.800 288 E CB -0.257 29.597 29.700 0.257 0.000 0.752 288 E HN 0.210 nan 8.360 nan 0.000 0.447 289 R N 0.796 121.448 120.500 0.254 0.000 2.091 289 R HA -0.175 4.185 4.340 0.034 0.000 0.238 289 R C 2.357 178.791 176.300 0.223 0.000 1.136 289 R CA 1.484 57.713 56.100 0.215 0.000 0.959 289 R CB -0.272 30.073 30.300 0.074 0.000 0.856 289 R HN -0.048 nan 8.270 nan 0.000 0.437 290 K N 0.441 120.966 120.400 0.208 0.000 2.057 290 K HA -0.197 4.143 4.320 0.034 0.000 0.207 290 K C 1.689 178.397 176.600 0.180 0.000 1.049 290 K CA 1.300 57.696 56.287 0.181 0.000 0.931 290 K CB -0.473 32.152 32.500 0.208 0.000 0.714 290 K HN 0.210 nan 8.250 nan 0.000 0.440 291 W N 0.368 121.673 121.300 0.009 0.000 2.333 291 W HA -0.237 4.443 4.660 0.034 0.000 0.316 291 W C 1.565 177.943 176.519 -0.235 0.000 1.215 291 W CA 2.166 59.427 57.345 -0.140 0.000 1.278 291 W CB -0.580 28.724 29.460 -0.259 0.000 1.154 291 W HN 0.166 nan 8.180 nan 0.000 0.486 292 Y N -0.482 119.832 120.300 0.023 0.000 2.163 292 Y HA -0.244 4.326 4.550 0.034 0.000 0.288 292 Y C 3.053 178.851 175.900 -0.169 0.000 1.136 292 Y CA 1.973 59.929 58.100 -0.239 0.000 1.147 292 Y CB -1.358 37.034 38.460 -0.114 0.000 0.987 292 Y HN -0.059 nan 8.280 nan 0.000 0.509 293 S N 0.164 115.923 115.700 0.097 0.000 2.402 293 S HA -0.217 4.273 4.470 0.034 0.000 0.233 293 S C 1.151 175.751 174.600 0.001 0.000 1.030 293 S CA 2.071 60.302 58.200 0.051 0.000 1.003 293 S CB -0.438 62.799 63.200 0.062 0.000 0.813 293 S HN 0.433 nan 8.310 nan 0.000 0.477 294 D N 0.242 120.609 120.400 -0.055 0.000 2.328 294 D HA 0.341 5.001 4.640 0.034 0.000 0.221 294 D C 1.128 177.349 176.300 -0.131 0.000 1.072 294 D CA 0.815 54.766 54.000 -0.082 0.000 0.850 294 D CB 0.066 40.818 40.800 -0.080 0.000 0.922 294 D HN 0.537 nan 8.370 nan 0.000 0.516 295 G N 1.336 110.055 108.800 -0.136 0.000 2.207 295 G HA2 -0.270 3.710 3.960 0.034 0.000 0.216 295 G HA3 -0.270 3.710 3.960 0.034 0.000 0.216 295 G C 0.069 174.877 174.900 -0.154 0.000 1.053 295 G CA -0.228 44.843 45.100 -0.048 0.000 0.764 295 G HN 0.513 nan 8.290 nan 0.000 0.495 296 H N -1.670 116.874 119.070 -0.877 0.000 2.880 296 H HA -0.139 4.438 4.556 0.034 0.000 0.304 296 H C 0.607 174.982 175.328 -1.589 0.000 1.259 296 H CA 1.542 56.468 56.048 -1.870 0.000 1.153 296 H CB -0.873 28.262 29.762 -1.045 0.000 1.395 296 H HN 0.755 nan 8.280 nan 0.000 0.420 297 K N 1.768 121.473 120.400 -1.159 0.000 2.265 297 K HA 0.161 4.501 4.320 0.034 0.000 0.267 297 K C -0.373 176.155 176.600 -0.120 0.000 0.994 297 K CA -0.773 55.242 56.287 -0.454 0.000 0.860 297 K CB 1.002 33.375 32.500 -0.212 0.000 1.099 297 K HN 0.016 nan 8.250 nan 0.000 0.448 298 D N 3.325 123.896 120.400 0.284 0.000 2.506 298 D HA -0.020 4.640 4.640 0.034 0.000 0.234 298 D C 0.164 176.597 176.300 0.222 0.000 1.143 298 D CA 0.606 54.848 54.000 0.403 0.000 0.871 298 D CB 0.479 41.481 40.800 0.336 0.000 1.190 298 D HN 0.395 nan 8.370 nan 0.000 0.459 299 I N 1.434 122.103 120.570 0.165 0.000 2.385 299 I HA 0.147 4.337 4.170 0.034 0.000 0.294 299 I C 0.967 177.063 176.117 -0.035 0.000 0.988 299 I CA -0.606 60.725 61.300 0.051 0.000 1.265 299 I CB 0.991 38.997 38.000 0.010 0.000 1.388 299 I HN 0.184 nan 8.210 nan 0.000 0.480 300 N N 6.784 125.457 118.700 -0.045 0.000 2.555 300 N HA 0.013 4.773 4.740 0.034 0.000 0.244 300 N C -0.005 175.410 175.510 -0.160 0.000 1.114 300 N CA 0.024 53.019 53.050 -0.091 0.000 0.963 300 N CB 0.093 38.571 38.487 -0.014 0.000 1.276 300 N HN 0.772 nan 8.380 nan 0.000 0.510 301 N N 2.314 120.843 118.700 -0.285 0.000 2.667 301 N HA -0.111 4.649 4.740 0.034 0.000 0.263 301 N C -2.553 172.836 175.510 -0.203 0.000 1.038 301 N CA -0.500 52.338 53.050 -0.354 0.000 0.749 301 N CB 0.074 38.207 38.487 -0.590 0.000 0.892 301 N HN 0.452 nan 8.380 nan 0.000 0.546 302 P HA 0.135 nan 4.420 nan 0.000 0.275 302 P C -0.621 176.679 177.300 0.000 0.000 1.228 302 P CA 0.202 63.228 63.100 -0.125 0.000 0.786 302 P CB 0.779 32.293 31.700 -0.311 0.000 0.927 303 K N 2.653 123.141 120.400 0.148 0.000 2.110 303 K HA 0.500 4.841 4.320 0.034 0.000 0.263 303 K C 0.144 176.833 176.600 0.148 0.000 0.975 303 K CA -0.830 55.554 56.287 0.162 0.000 0.895 303 K CB 1.341 33.908 32.500 0.112 0.000 1.060 303 K HN 0.469 nan 8.250 nan 0.000 0.448 304 I N 4.066 124.686 120.570 0.084 0.000 2.312 304 I HA 0.175 4.365 4.170 0.034 0.000 0.290 304 I C -2.178 173.959 176.117 0.032 0.000 1.008 304 I CA -2.396 58.762 61.300 -0.237 0.000 1.226 304 I CB 1.387 39.230 38.000 -0.261 0.000 1.371 304 I HN 0.152 nan 8.210 nan 0.000 0.468 305 P HA -0.030 nan 4.420 nan 0.000 0.268 305 P C 0.915 178.286 177.300 0.118 0.000 1.204 305 P CA 0.011 63.164 63.100 0.089 0.000 0.768 305 P CB 1.105 32.880 31.700 0.125 0.000 0.842 306 V N 4.258 124.215 119.914 0.071 0.000 2.380 306 V HA -0.318 3.822 4.120 0.034 0.000 0.251 306 V C 2.198 178.280 176.094 -0.019 0.000 1.063 306 V CA 2.678 65.026 62.300 0.081 0.000 1.055 306 V CB -0.944 30.860 31.823 -0.030 0.000 0.657 306 V HN 0.665 nan 8.190 nan 0.000 0.455 307 K N -0.791 119.605 120.400 -0.007 0.000 2.097 307 K HA -0.273 4.067 4.320 0.034 0.000 0.206 307 K C 2.154 178.713 176.600 -0.068 0.000 1.049 307 K CA 2.428 58.686 56.287 -0.048 0.000 0.933 307 K CB -0.930 31.554 32.500 -0.027 0.000 0.717 307 K HN 0.546 nan 8.250 nan 0.000 0.442 308 Y N 1.700 121.953 120.300 -0.078 0.000 2.128 308 Y HA -0.215 4.355 4.550 0.034 0.000 0.284 308 Y C 2.010 177.842 175.900 -0.114 0.000 1.154 308 Y CA 1.695 59.786 58.100 -0.015 0.000 1.149 308 Y CB -0.348 38.168 38.460 0.093 0.000 0.976 308 Y HN -0.080 nan 8.280 nan 0.000 0.505 309 V N 0.632 120.509 119.914 -0.062 0.000 2.287 309 V HA -0.409 3.731 4.120 0.034 0.000 0.248 309 V C 2.379 178.130 176.094 -0.572 0.000 1.053 309 V CA 2.531 64.589 62.300 -0.403 0.000 1.027 309 V CB -0.687 30.740 31.823 -0.660 0.000 0.646 309 V HN 0.495 nan 8.190 nan 0.000 0.447 310 M N -0.582 118.654 119.600 -0.607 0.000 2.229 310 M HA -0.176 4.325 4.480 0.034 0.000 0.264 310 M C 2.233 178.308 176.300 -0.375 0.000 1.063 310 M CA 1.950 56.845 55.300 -0.675 0.000 1.114 310 M CB -0.396 31.946 32.600 -0.430 0.000 1.387 310 M HN 0.436 nan 8.290 nan 0.000 0.420 311 E N -0.205 119.741 120.200 -0.423 0.000 2.112 311 E HA -0.174 4.196 4.350 0.034 0.000 0.190 311 E C 1.191 177.395 176.600 -0.661 0.000 0.979 311 E CA 1.227 57.301 56.400 -0.544 0.000 0.814 311 E CB 0.141 29.418 29.700 -0.705 0.000 0.762 311 E HN 0.638 nan 8.360 nan 0.000 0.460 312 H N -1.018 117.811 119.070 -0.401 0.000 2.648 312 H HA 0.308 4.884 4.556 0.034 0.000 0.265 312 H C 0.590 175.825 175.328 -0.156 0.000 0.961 312 H CA 0.170 56.017 56.048 -0.334 0.000 1.185 312 H CB 1.075 30.511 29.762 -0.545 0.000 1.449 312 H HN 0.100 nan 8.280 nan 0.000 0.523 313 G N 0.332 109.115 108.800 -0.028 0.000 2.502 313 G HA2 0.363 4.343 3.960 0.034 0.000 0.305 313 G HA3 0.363 4.343 3.960 0.034 0.000 0.305 313 G C -0.210 174.819 174.900 0.215 0.000 1.190 313 G CA -0.493 44.681 45.100 0.124 0.000 0.933 313 G HN 0.226 nan 8.290 nan 0.000 0.503 314 T N -1.838 112.839 114.554 0.205 0.000 2.767 314 T HA 0.427 4.797 4.350 0.034 0.000 0.288 314 T C 0.038 174.767 174.700 0.049 0.000 0.963 314 T CA -0.742 61.432 62.100 0.123 0.000 1.019 314 T CB 1.338 70.248 68.868 0.070 0.000 0.923 314 T HN 0.488 nan 8.240 nan 0.000 0.468 315 K N 4.030 124.355 120.400 -0.125 0.000 2.378 315 K HA 0.220 4.560 4.320 0.034 0.000 0.288 315 K C 1.289 177.740 176.600 -0.247 0.000 1.057 315 K CA -0.473 55.516 56.287 -0.498 0.000 0.971 315 K CB 0.121 32.341 32.500 -0.466 0.000 0.975 315 K HN 0.807 nan 8.250 nan 0.000 0.475 316 I N 1.807 122.252 120.570 -0.209 0.000 3.645 316 I HA 0.192 4.382 4.170 0.034 0.000 0.300 316 I C -0.322 175.802 176.117 0.012 0.000 1.260 316 I CA -0.276 60.984 61.300 -0.068 0.000 1.365 316 I CB 0.098 38.081 38.000 -0.029 0.000 1.077 316 I HN 0.487 nan 8.210 nan 0.000 0.439 317 Y N 1.273 121.452 120.300 -0.202 0.000 2.480 317 Y HA 0.618 5.188 4.550 0.033 0.000 0.329 317 Y C -0.375 175.427 175.900 -0.164 0.000 1.127 317 Y CA -0.049 57.963 58.100 -0.147 0.000 1.037 317 Y CB 1.513 39.911 38.460 -0.104 0.000 1.320 317 Y HN 0.315 nan 8.280 nan 0.000 0.446 318 G N 2.437 110.754 108.800 -0.805 0.000 2.362 318 G HA2 0.483 4.463 3.960 0.034 0.000 0.656 318 G HA3 0.483 4.463 3.960 0.034 0.000 0.656 318 G C -1.449 173.246 174.900 -0.341 0.000 1.376 318 G CA -0.409 44.380 45.100 -0.517 0.000 0.971 318 G HN 1.501 nan 8.290 nan 0.000 0.636 319 S N 0.000 115.570 115.700 -0.216 0.000 2.498 319 S HA 0.000 4.490 4.470 0.034 0.000 0.327 319 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 319 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517