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 2brx_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRIVFDIGG SVLVPENPDI DFIKEIAYQL TKVSEDHEVA VVVGGGKLAR DATA SEQUENCE KYIEVAEKFN SSETFKDFIG IQITRANAML LIAALREKAY PVVVEDFWEA DATA SEQUENCE WKAVQLKKIP VMGGTHPGHT TDAVAALLAE FLKADLLVVI TNVDGVYTAD DATA SEQUENCE PKKDPTAKKI KKMKPEELLE IVGKXXXXXX XXSVIDPLAA KIIARSGIKT DATA SEQUENCE IVIGKEDAKD LFRVIKGDHN GTTIEP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.447 175.328 0.198 0.000 0.993 0 H CA 0.000 56.135 56.048 0.144 0.000 1.023 0 H CB 0.000 29.802 29.762 0.067 0.000 1.292 1 M N 0.724 120.476 119.600 0.253 0.000 2.777 1 M HA 0.506 4.986 4.480 0.000 0.000 0.307 1 M C -0.068 176.244 176.300 0.020 0.000 1.228 1 M CA -0.917 54.359 55.300 -0.040 0.000 0.871 1 M CB 2.845 35.366 32.600 -0.131 0.000 1.721 1 M HN 0.564 nan 8.290 nan 0.000 0.487 2 R N 1.567 122.031 120.500 -0.060 0.000 2.360 2 R HA 0.709 5.049 4.340 0.000 0.000 0.318 2 R C -1.932 174.336 176.300 -0.054 0.000 0.950 2 R CA -0.268 55.836 56.100 0.006 0.000 0.837 2 R CB 0.842 31.142 30.300 0.000 0.000 1.165 2 R HN 0.681 nan 8.270 nan 0.000 0.458 3 I N 4.312 124.856 120.570 -0.043 0.000 2.509 3 I HA 0.352 4.522 4.170 0.000 0.000 0.293 3 I C -0.637 175.371 176.117 -0.182 0.000 1.020 3 I CA -1.259 59.926 61.300 -0.192 0.000 1.088 3 I CB 2.319 40.137 38.000 -0.304 0.000 1.267 3 I HN 0.248 nan 8.210 nan 0.000 0.430 4 V N 6.060 125.813 119.914 -0.268 0.000 2.398 4 V HA 0.400 4.520 4.120 0.000 0.000 0.286 4 V C -0.662 175.258 176.094 -0.290 0.000 1.026 4 V CA -0.435 61.777 62.300 -0.146 0.000 0.868 4 V CB 1.367 33.150 31.823 -0.068 0.000 0.982 4 V HN 0.369 nan 8.190 nan 0.000 0.443 5 F N 2.791 122.753 119.950 0.021 0.000 2.411 5 F HA 0.427 4.954 4.527 0.000 0.000 0.352 5 F C 0.292 176.111 175.800 0.032 0.000 1.123 5 F CA -0.623 57.391 58.000 0.023 0.000 1.044 5 F CB 1.428 40.445 39.000 0.029 0.000 1.135 5 F HN 0.422 nan 8.300 nan 0.000 0.461 6 D N 5.209 125.715 120.400 0.177 0.000 2.473 6 D HA 0.293 4.933 4.640 0.000 0.000 0.226 6 D C -0.532 175.855 176.300 0.145 0.000 1.089 6 D CA -0.159 53.915 54.000 0.124 0.000 0.883 6 D CB 0.337 41.175 40.800 0.063 0.000 1.029 6 D HN 0.373 nan 8.370 nan 0.000 0.517 7 I N 3.127 123.789 120.570 0.153 0.000 2.297 7 I HA 0.305 4.475 4.170 0.000 0.000 0.291 7 I C 1.418 177.602 176.117 0.111 0.000 1.033 7 I CA -0.949 60.448 61.300 0.162 0.000 1.253 7 I CB 1.381 39.499 38.000 0.197 0.000 1.396 7 I HN 0.328 nan 8.210 nan 0.000 0.476 8 G N 4.056 112.900 108.800 0.074 0.000 2.321 8 G HA2 0.121 4.081 3.960 0.000 0.000 0.237 8 G HA3 0.121 4.081 3.960 0.000 0.000 0.237 8 G C 1.113 176.027 174.900 0.023 0.000 1.282 8 G CA 0.018 45.138 45.100 0.034 0.000 0.886 8 G HN 0.901 nan 8.290 nan 0.000 0.528 9 G N 0.902 109.714 108.800 0.021 0.000 2.432 9 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 9 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 9 G C 2.044 176.939 174.900 -0.008 0.000 1.135 9 G CA 1.499 46.608 45.100 0.014 0.000 0.767 9 G HN 1.030 nan 8.290 nan 0.000 0.550 10 S N -0.334 115.351 115.700 -0.026 0.000 2.522 10 S HA 0.101 4.571 4.470 0.000 0.000 0.227 10 S C 2.004 176.550 174.600 -0.091 0.000 0.986 10 S CA 0.860 59.033 58.200 -0.045 0.000 0.929 10 S CB 0.315 63.491 63.200 -0.041 0.000 0.769 10 S HN 0.075 nan 8.310 nan 0.000 0.529 11 V N 0.748 120.583 119.914 -0.132 0.000 2.725 11 V HA 0.155 4.275 4.120 0.000 0.000 0.247 11 V C 2.202 178.126 176.094 -0.283 0.000 1.058 11 V CA 0.871 62.984 62.300 -0.310 0.000 1.080 11 V CB -0.250 31.318 31.823 -0.426 0.000 0.713 11 V HN 0.415 nan 8.190 nan 0.000 0.465 12 L N -0.128 121.070 121.223 -0.043 0.000 2.162 12 L HA 0.170 4.510 4.340 0.000 0.000 0.205 12 L C 0.821 177.733 176.870 0.070 0.000 1.086 12 L CA 1.727 56.645 54.840 0.130 0.000 0.778 12 L CB 0.377 42.520 42.059 0.140 0.000 0.928 12 L HN 0.159 nan 8.230 nan 0.000 0.446 13 V N 0.279 120.201 119.914 0.014 0.000 2.467 13 V HA 0.242 4.362 4.120 0.000 0.000 0.260 13 V C -1.836 174.250 176.094 -0.013 0.000 0.963 13 V CA -0.762 61.541 62.300 0.005 0.000 0.856 13 V CB 0.951 32.774 31.823 -0.000 0.000 1.087 13 V HN 0.050 nan 8.190 nan 0.000 0.467 14 P HA -0.119 nan 4.420 nan 0.000 0.216 14 P C 1.075 178.367 177.300 -0.014 0.000 1.153 14 P CA 1.500 64.582 63.100 -0.029 0.000 0.848 14 P CB 0.789 32.468 31.700 -0.036 0.000 0.787 15 E N -3.252 116.944 120.200 -0.005 0.000 3.952 15 E HA 0.085 4.435 4.350 0.000 0.000 0.223 15 E C 0.172 176.775 176.600 0.006 0.000 1.295 15 E CA -0.266 56.136 56.400 0.003 0.000 1.670 15 E CB 0.168 29.870 29.700 0.004 0.000 1.588 15 E HN -0.110 nan 8.360 nan 0.000 0.664 16 N N 0.819 119.523 118.700 0.006 0.000 2.525 16 N HA 0.414 5.154 4.740 0.000 0.000 0.288 16 N C -2.774 172.741 175.510 0.008 0.000 1.242 16 N CA -1.737 51.317 53.050 0.007 0.000 0.905 16 N CB 1.317 39.810 38.487 0.009 0.000 1.258 16 N HN -0.004 nan 8.380 nan 0.000 0.551 17 P HA 0.001 nan 4.420 nan 0.000 0.267 17 P C -0.547 176.772 177.300 0.032 0.000 1.205 17 P CA 0.198 63.309 63.100 0.018 0.000 0.765 17 P CB 0.347 32.052 31.700 0.008 0.000 0.828 18 D N 4.068 124.502 120.400 0.058 0.000 2.483 18 D HA 0.063 4.703 4.640 0.000 0.000 0.220 18 D C 1.255 177.612 176.300 0.094 0.000 1.173 18 D CA -0.018 54.030 54.000 0.079 0.000 0.964 18 D CB -0.188 40.672 40.800 0.101 0.000 1.046 18 D HN 0.233 nan 8.370 nan 0.000 0.517 19 I N 1.702 122.301 120.570 0.048 0.000 2.194 19 I HA -0.300 3.870 4.170 0.000 0.000 0.246 19 I C 1.769 177.895 176.117 0.015 0.000 1.093 19 I CA 1.024 62.335 61.300 0.018 0.000 1.355 19 I CB -0.085 37.918 38.000 0.004 0.000 1.046 19 I HN 0.289 nan 8.210 nan 0.000 0.413 20 D N 0.559 120.988 120.400 0.048 0.000 2.097 20 D HA -0.228 4.412 4.640 0.000 0.000 0.195 20 D C 1.961 178.300 176.300 0.066 0.000 0.989 20 D CA 1.215 55.247 54.000 0.053 0.000 0.827 20 D CB -0.103 40.741 40.800 0.074 0.000 0.966 20 D HN 0.266 nan 8.370 nan 0.000 0.456 21 F N 0.750 120.691 119.950 -0.015 0.000 2.134 21 F HA -0.059 4.468 4.527 0.000 0.000 0.299 21 F C 1.853 177.629 175.800 -0.039 0.000 1.097 21 F CA 1.087 59.077 58.000 -0.016 0.000 1.264 21 F CB -0.264 38.729 39.000 -0.011 0.000 1.001 21 F HN -0.016 nan 8.300 nan 0.000 0.479 22 I N 0.325 120.810 120.570 -0.143 0.000 2.179 22 I HA -0.337 3.833 4.170 0.000 0.000 0.242 22 I C 2.591 178.513 176.117 -0.325 0.000 1.088 22 I CA 1.760 62.914 61.300 -0.244 0.000 1.357 22 I CB -0.625 37.322 38.000 -0.088 0.000 1.051 22 I HN 0.097 nan 8.210 nan 0.000 0.409 23 K N 0.792 121.036 120.400 -0.260 0.000 2.032 23 K HA -0.267 4.053 4.320 0.000 0.000 0.209 23 K C 2.120 178.462 176.600 -0.432 0.000 1.048 23 K CA 1.844 57.913 56.287 -0.363 0.000 0.927 23 K CB 0.001 32.364 32.500 -0.229 0.000 0.712 23 K HN 0.061 nan 8.250 nan 0.000 0.441 24 E N 0.749 120.806 120.200 -0.238 0.000 2.051 24 E HA -0.157 4.193 4.350 0.000 0.000 0.192 24 E C 1.782 178.247 176.600 -0.226 0.000 0.991 24 E CA 0.971 57.306 56.400 -0.108 0.000 0.799 24 E CB -0.192 29.477 29.700 -0.051 0.000 0.748 24 E HN 0.289 nan 8.360 nan 0.000 0.449 25 I N 0.199 120.462 120.570 -0.513 0.000 2.361 25 I HA -0.162 4.008 4.170 0.000 0.000 0.251 25 I C 1.886 177.795 176.117 -0.348 0.000 1.133 25 I CA 1.298 62.285 61.300 -0.522 0.000 1.413 25 I CB -0.479 36.977 38.000 -0.907 0.000 1.073 25 I HN 0.136 nan 8.210 nan 0.000 0.424 26 A N -0.574 122.036 122.820 -0.351 0.000 1.902 26 A HA -0.233 4.087 4.320 0.000 0.000 0.217 26 A C 2.312 179.793 177.584 -0.173 0.000 1.181 26 A CA 1.698 53.567 52.037 -0.279 0.000 0.623 26 A CB -1.189 17.612 19.000 -0.333 0.000 0.818 26 A HN 0.541 nan 8.150 nan 0.000 0.443 27 Y N -0.342 119.876 120.300 -0.136 0.000 2.145 27 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 27 Y C 3.025 178.866 175.900 -0.098 0.000 1.145 27 Y CA 1.047 59.088 58.100 -0.099 0.000 1.148 27 Y CB -0.045 38.365 38.460 -0.084 0.000 0.981 27 Y HN 0.288 nan 8.280 nan 0.000 0.507 28 Q N 0.344 120.170 119.800 0.042 0.000 2.050 28 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 28 Q C 2.401 178.355 176.000 -0.077 0.000 0.980 28 Q CA 1.377 57.167 55.803 -0.021 0.000 0.840 28 Q CB -0.675 28.022 28.738 -0.068 0.000 0.898 28 Q HN 0.564 nan 8.270 nan 0.000 0.424 29 L N 0.142 121.262 121.223 -0.171 0.000 2.046 29 L HA -0.187 4.153 4.340 0.000 0.000 0.208 29 L C 2.433 179.270 176.870 -0.055 0.000 1.077 29 L CA 1.423 56.138 54.840 -0.208 0.000 0.747 29 L CB -0.749 41.159 42.059 -0.252 0.000 0.896 29 L HN 0.203 nan 8.230 nan 0.000 0.432 30 T N -0.484 114.059 114.554 -0.019 0.000 2.746 30 T HA -0.189 4.161 4.350 0.000 0.000 0.267 30 T C 1.926 176.649 174.700 0.037 0.000 1.039 30 T CA 1.259 63.372 62.100 0.022 0.000 1.142 30 T CB -0.071 68.830 68.868 0.055 0.000 0.866 30 T HN 0.278 nan 8.240 nan 0.000 0.444 31 K N 0.497 120.921 120.400 0.040 0.000 2.002 31 K HA -0.058 4.262 4.320 0.000 0.000 0.209 31 K C 2.357 179.010 176.600 0.089 0.000 1.048 31 K CA 1.082 57.393 56.287 0.040 0.000 0.930 31 K CB -0.569 31.947 32.500 0.028 0.000 0.714 31 K HN 0.125 nan 8.250 nan 0.000 0.438 32 V N 1.861 121.852 119.914 0.129 0.000 2.332 32 V HA -0.272 3.848 4.120 0.000 0.000 0.248 32 V C 2.438 178.675 176.094 0.239 0.000 1.055 32 V CA 2.256 64.705 62.300 0.248 0.000 1.038 32 V CB -0.671 31.301 31.823 0.249 0.000 0.651 32 V HN 0.477 nan 8.190 nan 0.000 0.450 33 S N -0.218 115.571 115.700 0.149 0.000 2.500 33 S HA -0.224 4.246 4.470 0.000 0.000 0.239 33 S C 1.776 176.415 174.600 0.065 0.000 0.989 33 S CA 1.555 59.828 58.200 0.123 0.000 0.951 33 S CB -0.357 62.891 63.200 0.081 0.000 0.759 33 S HN 0.618 nan 8.310 nan 0.000 0.523 34 E N 1.798 122.024 120.200 0.043 0.000 2.150 34 E HA -0.099 4.251 4.350 0.000 0.000 0.193 34 E C 1.108 177.677 176.600 -0.053 0.000 0.985 34 E CA 1.629 58.027 56.400 -0.004 0.000 0.814 34 E CB -0.177 29.519 29.700 -0.008 0.000 0.752 34 E HN 0.631 nan 8.360 nan 0.000 0.466 35 D N -1.370 118.971 120.400 -0.098 0.000 2.449 35 D HA 0.062 4.702 4.640 0.000 0.000 0.210 35 D C 0.055 176.080 176.300 -0.458 0.000 1.094 35 D CA 0.197 54.014 54.000 -0.306 0.000 0.846 35 D CB 0.411 40.959 40.800 -0.420 0.000 1.003 35 D HN 0.228 nan 8.370 nan 0.000 0.504 36 H N 0.384 119.539 119.070 0.141 0.000 2.907 36 H HA 0.368 4.924 4.556 0.000 0.000 0.361 36 H C -0.282 175.148 175.328 0.170 0.000 1.194 36 H CA -0.488 55.681 56.048 0.202 0.000 1.152 36 H CB 1.340 31.214 29.762 0.186 0.000 1.867 36 H HN -0.159 nan 8.280 nan 0.000 0.561 37 E N 1.394 121.801 120.200 0.345 0.000 2.167 37 E HA 0.361 4.711 4.350 0.000 0.000 0.284 37 E C -0.665 176.050 176.600 0.192 0.000 1.016 37 E CA -0.478 56.046 56.400 0.206 0.000 0.817 37 E CB 1.621 31.434 29.700 0.189 0.000 1.080 37 E HN 0.102 nan 8.360 nan 0.000 0.397 38 V N 2.181 122.200 119.914 0.175 0.000 2.513 38 V HA 0.708 4.828 4.120 0.000 0.000 0.299 38 V C -0.164 176.025 176.094 0.158 0.000 1.035 38 V CA -0.639 61.789 62.300 0.214 0.000 0.889 38 V CB 1.618 33.591 31.823 0.250 0.000 0.988 38 V HN 0.776 nan 8.190 nan 0.000 0.440 39 A N 3.977 126.904 122.820 0.179 0.000 2.475 39 A HA 0.959 5.279 4.320 0.000 0.000 0.301 39 A C -1.296 176.395 177.584 0.179 0.000 1.059 39 A CA -0.578 51.537 52.037 0.130 0.000 0.710 39 A CB 2.127 21.184 19.000 0.096 0.000 1.288 39 A HN 0.675 nan 8.150 nan 0.000 0.408 40 V N 0.893 120.888 119.914 0.136 0.000 2.925 40 V HA 0.658 4.778 4.120 0.000 0.000 0.311 40 V C -0.798 175.360 176.094 0.108 0.000 1.104 40 V CA -0.569 61.820 62.300 0.149 0.000 0.954 40 V CB 2.001 33.893 31.823 0.116 0.000 1.022 40 V HN 0.774 nan 8.190 nan 0.000 0.427 41 V N 3.846 123.829 119.914 0.114 0.000 2.588 41 V HA 0.702 4.822 4.120 0.000 0.000 0.304 41 V C -0.437 175.712 176.094 0.090 0.000 1.042 41 V CA -0.652 61.703 62.300 0.092 0.000 0.877 41 V CB 2.031 33.909 31.823 0.092 0.000 0.996 41 V HN 0.810 nan 8.190 nan 0.000 0.425 42 V N 1.653 121.610 119.914 0.072 0.000 2.864 42 V HA 1.059 5.179 4.120 0.000 0.000 0.314 42 V C 0.383 176.512 176.094 0.057 0.000 1.073 42 V CA -0.120 62.222 62.300 0.070 0.000 0.956 42 V CB 1.626 33.485 31.823 0.060 0.000 1.023 42 V HN 0.910 nan 8.190 nan 0.000 0.435 43 G N 1.392 110.223 108.800 0.053 0.000 2.532 43 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 43 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 43 G C 0.745 175.659 174.900 0.023 0.000 1.349 43 G CA -0.245 44.879 45.100 0.040 0.000 1.038 43 G HN 1.323 nan 8.290 nan 0.000 0.518 44 G N -1.522 107.286 108.800 0.013 0.000 2.441 44 G HA2 0.439 4.399 3.960 0.000 0.000 0.212 44 G HA3 0.439 4.399 3.960 0.000 0.000 0.212 44 G C 1.146 176.042 174.900 -0.008 0.000 1.164 44 G CA 1.055 46.153 45.100 -0.004 0.000 0.811 44 G HN 2.016 nan 8.290 nan 0.000 0.535 45 G N 0.167 108.966 108.800 -0.002 0.000 2.593 45 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 45 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 45 G C 0.823 175.722 174.900 -0.002 0.000 1.312 45 G CA 0.710 45.807 45.100 -0.005 0.000 0.896 45 G HN 0.544 nan 8.290 nan 0.000 0.574 46 K N -0.496 119.902 120.400 -0.002 0.000 2.063 46 K HA 0.030 4.350 4.320 0.000 0.000 0.208 46 K C 2.600 179.213 176.600 0.021 0.000 1.048 46 K CA 2.522 58.814 56.287 0.009 0.000 0.928 46 K CB -0.545 31.959 32.500 0.006 0.000 0.713 46 K HN 0.679 nan 8.250 nan 0.000 0.442 47 L N 0.230 121.452 121.223 -0.001 0.000 2.046 47 L HA -0.034 4.306 4.340 0.000 0.000 0.208 47 L C 2.070 178.938 176.870 -0.005 0.000 1.077 47 L CA 2.124 56.952 54.840 -0.020 0.000 0.747 47 L CB -0.984 41.013 42.059 -0.104 0.000 0.896 47 L HN 0.237 nan 8.230 nan 0.000 0.432 48 A N -0.477 122.335 122.820 -0.013 0.000 1.877 48 A HA -0.224 4.096 4.320 0.000 0.000 0.216 48 A C 2.424 180.046 177.584 0.062 0.000 1.186 48 A CA 1.831 53.874 52.037 0.010 0.000 0.620 48 A CB -0.533 18.465 19.000 -0.003 0.000 0.822 48 A HN 0.488 nan 8.150 nan 0.000 0.443 49 R N -0.353 120.177 120.500 0.050 0.000 2.096 49 R HA -0.090 4.250 4.340 0.000 0.000 0.235 49 R C 2.229 178.578 176.300 0.081 0.000 1.127 49 R CA 1.592 57.723 56.100 0.052 0.000 0.968 49 R CB -0.235 30.084 30.300 0.031 0.000 0.861 49 R HN 0.516 nan 8.270 nan 0.000 0.440 50 K N -0.422 120.049 120.400 0.118 0.000 2.002 50 K HA -0.157 4.163 4.320 0.000 0.000 0.209 50 K C 1.901 178.611 176.600 0.183 0.000 1.048 50 K CA 1.497 57.873 56.287 0.148 0.000 0.930 50 K CB -0.191 32.432 32.500 0.206 0.000 0.714 50 K HN 0.120 nan 8.250 nan 0.000 0.438 51 Y N 0.910 121.220 120.300 0.016 0.000 2.293 51 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 51 Y C 1.971 177.890 175.900 0.031 0.000 1.137 51 Y CA 0.704 58.820 58.100 0.027 0.000 1.202 51 Y CB -0.180 38.288 38.460 0.013 0.000 0.990 51 Y HN 0.038 nan 8.280 nan 0.000 0.537 52 I N -0.613 120.050 120.570 0.156 0.000 2.439 52 I HA -0.228 3.942 4.170 0.000 0.000 0.251 52 I C 2.357 178.513 176.117 0.064 0.000 1.139 52 I CA 1.212 62.566 61.300 0.090 0.000 1.438 52 I CB -0.167 37.868 38.000 0.058 0.000 1.085 52 I HN 0.191 nan 8.210 nan 0.000 0.427 53 E N 0.586 120.814 120.200 0.047 0.000 2.106 53 E HA -0.167 4.183 4.350 0.000 0.000 0.192 53 E C 2.275 178.864 176.600 -0.019 0.000 0.984 53 E CA 0.978 57.385 56.400 0.011 0.000 0.806 53 E CB 0.261 29.963 29.700 0.005 0.000 0.750 53 E HN 0.233 nan 8.360 nan 0.000 0.458 54 V N 0.930 120.834 119.914 -0.017 0.000 2.358 54 V HA -0.241 3.879 4.120 0.000 0.000 0.246 54 V C 2.350 178.471 176.094 0.046 0.000 1.047 54 V CA 1.724 63.999 62.300 -0.043 0.000 1.035 54 V CB -0.586 31.205 31.823 -0.054 0.000 0.658 54 V HN 0.412 nan 8.190 nan 0.000 0.452 55 A N 0.012 122.912 122.820 0.132 0.000 1.933 55 A HA -0.244 4.076 4.320 0.000 0.000 0.218 55 A C 2.179 179.867 177.584 0.172 0.000 1.175 55 A CA 1.971 54.156 52.037 0.247 0.000 0.628 55 A CB -0.474 18.673 19.000 0.245 0.000 0.814 55 A HN 0.553 nan 8.150 nan 0.000 0.444 56 E N 0.513 120.756 120.200 0.073 0.000 2.153 56 E HA -0.143 4.207 4.350 0.000 0.000 0.194 56 E C 1.783 178.363 176.600 -0.035 0.000 0.988 56 E CA 1.593 58.013 56.400 0.032 0.000 0.811 56 E CB -0.282 29.424 29.700 0.009 0.000 0.746 56 E HN 0.597 nan 8.360 nan 0.000 0.466 57 K N -0.992 119.317 120.400 -0.151 0.000 2.362 57 K HA -0.072 4.248 4.320 0.000 0.000 0.200 57 K C 0.559 176.906 176.600 -0.422 0.000 1.046 57 K CA 0.747 56.837 56.287 -0.329 0.000 0.952 57 K CB -0.066 32.128 32.500 -0.510 0.000 0.753 57 K HN 0.233 nan 8.250 nan 0.000 0.466 58 F N 0.798 120.757 119.950 0.014 0.000 2.647 58 F HA 0.184 4.711 4.527 0.000 0.000 0.300 58 F C 0.017 175.823 175.800 0.010 0.000 1.106 58 F CA -0.634 57.371 58.000 0.009 0.000 1.313 58 F CB 0.236 39.242 39.000 0.011 0.000 1.007 58 F HN -0.029 nan 8.300 nan 0.000 0.536 59 N N 0.972 119.747 118.700 0.125 0.000 2.721 59 N HA -0.185 4.555 4.740 0.000 0.000 0.249 59 N C 0.145 175.714 175.510 0.099 0.000 1.072 59 N CA 0.994 54.097 53.050 0.087 0.000 0.710 59 N CB -1.457 37.068 38.487 0.063 0.000 0.993 59 N HN 0.405 nan 8.380 nan 0.000 0.547 60 S N -1.065 114.721 115.700 0.142 0.000 2.593 60 S HA 0.448 4.918 4.470 0.000 0.000 0.269 60 S C 0.956 175.639 174.600 0.139 0.000 1.334 60 S CA -0.235 58.053 58.200 0.146 0.000 1.015 60 S CB 1.747 65.122 63.200 0.291 0.000 0.912 60 S HN 0.396 nan 8.310 nan 0.000 0.541 61 S N 1.116 116.896 115.700 0.133 0.000 2.584 61 S HA 0.184 4.654 4.470 0.000 0.000 0.270 61 S C 0.823 175.507 174.600 0.140 0.000 1.346 61 S CA -0.573 57.697 58.200 0.117 0.000 1.018 61 S CB 0.280 63.544 63.200 0.106 0.000 0.899 61 S HN 0.761 nan 8.310 nan 0.000 0.542 62 E N 1.463 121.712 120.200 0.082 0.000 2.265 62 E HA -0.078 4.272 4.350 0.000 0.000 0.196 62 E C 1.970 178.584 176.600 0.023 0.000 0.996 62 E CA 1.471 57.900 56.400 0.049 0.000 0.832 62 E CB -0.918 28.794 29.700 0.019 0.000 0.756 62 E HN 0.863 nan 8.360 nan 0.000 0.491 63 T N 0.645 115.226 114.554 0.045 0.000 2.812 63 T HA -0.101 4.249 4.350 0.000 0.000 0.264 63 T C 1.620 176.368 174.700 0.080 0.000 1.042 63 T CA 0.696 62.779 62.100 -0.029 0.000 1.140 63 T CB -0.385 68.510 68.868 0.044 0.000 0.870 63 T HN 0.106 nan 8.240 nan 0.000 0.445 64 F N 2.149 122.177 119.950 0.129 0.000 2.293 64 F HA 0.093 4.620 4.527 0.000 0.000 0.300 64 F C 2.052 177.949 175.800 0.161 0.000 1.086 64 F CA 0.747 58.891 58.000 0.241 0.000 1.375 64 F CB -0.192 38.903 39.000 0.158 0.000 1.045 64 F HN -0.007 nan 8.300 nan 0.000 0.516 65 K N -0.136 120.328 120.400 0.107 0.000 2.057 65 K HA -0.151 4.169 4.320 0.000 0.000 0.206 65 K C 1.723 178.279 176.600 -0.073 0.000 1.050 65 K CA 1.541 57.833 56.287 0.009 0.000 0.935 65 K CB -0.303 32.226 32.500 0.047 0.000 0.715 65 K HN 0.155 nan 8.250 nan 0.000 0.439 66 D N 0.520 120.846 120.400 -0.124 0.000 2.123 66 D HA -0.143 4.497 4.640 0.000 0.000 0.196 66 D C 1.720 177.896 176.300 -0.206 0.000 0.992 66 D CA 1.121 54.998 54.000 -0.206 0.000 0.833 66 D CB -0.247 40.347 40.800 -0.343 0.000 0.954 66 D HN 0.044 nan 8.370 nan 0.000 0.455 67 F N 0.798 120.638 119.950 -0.183 0.000 2.202 67 F HA -0.060 4.467 4.527 0.000 0.000 0.301 67 F C 2.379 178.023 175.800 -0.259 0.000 1.082 67 F CA 0.441 58.308 58.000 -0.222 0.000 1.313 67 F CB -0.452 38.397 39.000 -0.251 0.000 1.024 67 F HN -0.002 nan 8.300 nan 0.000 0.495 68 I N -0.971 119.513 120.570 -0.143 0.000 2.353 68 I HA -0.154 4.016 4.170 0.000 0.000 0.248 68 I C 2.673 178.760 176.117 -0.050 0.000 1.119 68 I CA 1.225 62.441 61.300 -0.141 0.000 1.417 68 I CB -1.086 36.822 38.000 -0.153 0.000 1.078 68 I HN 0.158 nan 8.210 nan 0.000 0.421 69 G N 1.348 110.120 108.800 -0.046 0.000 2.402 69 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 69 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 69 G C 1.697 176.581 174.900 -0.026 0.000 1.162 69 G CA 0.446 45.528 45.100 -0.030 0.000 0.777 69 G HN 0.265 nan 8.290 nan 0.000 0.539 70 I N 0.276 120.833 120.570 -0.021 0.000 2.163 70 I HA -0.228 3.942 4.170 0.000 0.000 0.243 70 I C 2.831 178.950 176.117 0.002 0.000 1.085 70 I CA 1.532 62.836 61.300 0.005 0.000 1.347 70 I CB -0.162 37.859 38.000 0.035 0.000 1.044 70 I HN 0.182 nan 8.210 nan 0.000 0.408 71 Q N 0.928 120.724 119.800 -0.007 0.000 2.135 71 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 71 Q C 1.984 177.953 176.000 -0.050 0.000 0.981 71 Q CA 1.791 57.579 55.803 -0.025 0.000 0.856 71 Q CB -0.090 28.627 28.738 -0.035 0.000 0.902 71 Q HN 0.395 nan 8.270 nan 0.000 0.425 72 I N 0.331 120.861 120.570 -0.067 0.000 2.353 72 I HA -0.168 4.002 4.170 0.000 0.000 0.248 72 I C 2.157 178.237 176.117 -0.062 0.000 1.119 72 I CA 1.712 62.951 61.300 -0.102 0.000 1.417 72 I CB -1.767 36.157 38.000 -0.127 0.000 1.078 72 I HN 0.428 nan 8.210 nan 0.000 0.421 73 T N -1.009 113.526 114.554 -0.031 0.000 2.833 73 T HA -0.145 4.205 4.350 0.000 0.000 0.269 73 T C 1.993 176.688 174.700 -0.008 0.000 1.054 73 T CA 0.823 62.917 62.100 -0.009 0.000 1.135 73 T CB -0.291 68.585 68.868 0.013 0.000 0.869 73 T HN 0.290 nan 8.240 nan 0.000 0.466 74 R N 1.168 121.660 120.500 -0.013 0.000 2.092 74 R HA 0.203 4.543 4.340 0.000 0.000 0.231 74 R C 2.995 179.281 176.300 -0.022 0.000 1.119 74 R CA 1.181 57.273 56.100 -0.012 0.000 0.970 74 R CB -0.697 29.595 30.300 -0.013 0.000 0.864 74 R HN 0.548 nan 8.270 nan 0.000 0.440 75 A N 1.889 124.687 122.820 -0.038 0.000 1.898 75 A HA -0.172 4.148 4.320 0.000 0.000 0.216 75 A C 1.748 179.310 177.584 -0.036 0.000 1.181 75 A CA 1.389 53.399 52.037 -0.045 0.000 0.620 75 A CB -0.386 18.571 19.000 -0.073 0.000 0.819 75 A HN 0.237 nan 8.150 nan 0.000 0.442 76 N N 0.645 119.326 118.700 -0.033 0.000 2.120 76 N HA -0.097 4.643 4.740 0.000 0.000 0.188 76 N C 1.822 177.328 175.510 -0.007 0.000 1.024 76 N CA 1.567 54.606 53.050 -0.017 0.000 0.852 76 N CB -0.624 37.858 38.487 -0.008 0.000 1.003 76 N HN 0.462 nan 8.380 nan 0.000 0.424 77 A N 0.917 123.735 122.820 -0.003 0.000 1.972 77 A HA -0.070 4.250 4.320 0.000 0.000 0.219 77 A C 2.202 179.783 177.584 -0.006 0.000 1.169 77 A CA 1.104 53.143 52.037 0.004 0.000 0.635 77 A CB -0.464 18.541 19.000 0.010 0.000 0.810 77 A HN 0.221 nan 8.150 nan 0.000 0.446 78 M N -0.626 118.966 119.600 -0.014 0.000 2.319 78 M HA -0.014 4.466 4.480 0.000 0.000 0.265 78 M C 1.818 178.102 176.300 -0.027 0.000 1.068 78 M CA 0.932 56.220 55.300 -0.020 0.000 1.118 78 M CB -0.348 32.237 32.600 -0.024 0.000 1.395 78 M HN 0.365 nan 8.290 nan 0.000 0.435 79 L N -0.369 120.838 121.223 -0.026 0.000 2.109 79 L HA -0.163 4.177 4.340 0.000 0.000 0.207 79 L C 2.399 179.243 176.870 -0.045 0.000 1.086 79 L CA 0.885 55.705 54.840 -0.033 0.000 0.760 79 L CB -0.577 41.467 42.059 -0.025 0.000 0.910 79 L HN 0.371 nan 8.230 nan 0.000 0.437 80 L N 0.040 121.240 121.223 -0.038 0.000 2.027 80 L HA -0.204 4.136 4.340 0.000 0.000 0.206 80 L C 2.559 179.396 176.870 -0.055 0.000 1.074 80 L CA 1.511 56.318 54.840 -0.055 0.000 0.745 80 L CB -0.113 41.925 42.059 -0.035 0.000 0.898 80 L HN 0.201 nan 8.230 nan 0.000 0.433 81 I N -0.012 120.539 120.570 -0.032 0.000 2.194 81 I HA -0.334 3.836 4.170 0.000 0.000 0.246 81 I C 2.756 178.849 176.117 -0.040 0.000 1.093 81 I CA 1.305 62.590 61.300 -0.024 0.000 1.355 81 I CB -0.450 37.542 38.000 -0.013 0.000 1.046 81 I HN 0.287 nan 8.210 nan 0.000 0.413 82 A N 0.612 123.405 122.820 -0.046 0.000 1.902 82 A HA -0.167 4.153 4.320 0.000 0.000 0.217 82 A C 2.529 180.070 177.584 -0.071 0.000 1.181 82 A CA 1.897 53.902 52.037 -0.052 0.000 0.623 82 A CB -0.795 18.176 19.000 -0.048 0.000 0.818 82 A HN 0.448 nan 8.150 nan 0.000 0.443 83 A N -0.444 122.321 122.820 -0.093 0.000 1.930 83 A HA 0.054 4.374 4.320 0.000 0.000 0.217 83 A C 2.020 179.520 177.584 -0.141 0.000 1.175 83 A CA 1.292 53.243 52.037 -0.143 0.000 0.627 83 A CB -0.523 18.368 19.000 -0.181 0.000 0.815 83 A HN 0.461 nan 8.150 nan 0.000 0.443 84 L N -1.589 119.575 121.223 -0.099 0.000 2.465 84 L HA -0.068 4.272 4.340 0.000 0.000 0.224 84 L C 1.394 178.238 176.870 -0.044 0.000 1.145 84 L CA 0.389 55.187 54.840 -0.071 0.000 0.834 84 L CB -0.409 41.624 42.059 -0.044 0.000 0.944 84 L HN 0.437 nan 8.230 nan 0.000 0.451 85 R N -0.288 120.184 120.500 -0.047 0.000 3.835 85 R HA -0.366 3.974 4.340 0.000 0.000 0.455 85 R C 1.393 177.681 176.300 -0.020 0.000 0.241 85 R CA 1.687 57.768 56.100 -0.032 0.000 1.439 85 R CB -0.997 29.289 30.300 -0.023 0.000 0.987 85 R HN 0.080 nan 8.270 nan 0.000 0.570 86 E N 1.122 121.315 120.200 -0.012 0.000 2.409 86 E HA -0.066 4.284 4.350 0.000 0.000 0.198 86 E C 0.935 177.536 176.600 0.001 0.000 1.024 86 E CA 1.362 57.757 56.400 -0.008 0.000 0.861 86 E CB 0.170 29.866 29.700 -0.006 0.000 0.788 86 E HN 0.260 nan 8.360 nan 0.000 0.521 87 K N -0.241 120.161 120.400 0.004 0.000 2.426 87 K HA 0.183 4.503 4.320 0.000 0.000 0.193 87 K C 0.304 176.921 176.600 0.029 0.000 1.028 87 K CA 0.378 56.675 56.287 0.015 0.000 1.047 87 K CB 0.611 33.119 32.500 0.013 0.000 0.821 87 K HN 0.062 nan 8.250 nan 0.000 0.513 88 A N 0.987 123.821 122.820 0.024 0.000 2.304 88 A HA 0.230 4.550 4.320 0.000 0.000 0.301 88 A C -1.004 176.632 177.584 0.086 0.000 1.132 88 A CA -0.448 51.618 52.037 0.049 0.000 0.819 88 A CB 0.172 19.184 19.000 0.020 0.000 1.094 88 A HN 0.214 nan 8.150 nan 0.000 0.492 89 Y N 3.095 123.381 120.300 -0.024 0.000 2.465 89 Y HA 0.326 4.876 4.550 0.000 0.000 0.331 89 Y C -1.646 174.236 175.900 -0.031 0.000 1.102 89 Y CA -1.479 56.604 58.100 -0.029 0.000 1.358 89 Y CB 0.889 39.328 38.460 -0.034 0.000 1.213 89 Y HN 0.562 nan 8.280 nan 0.000 0.525 90 P HA -0.162 nan 4.420 nan 0.000 0.220 90 P C -0.586 176.620 177.300 -0.157 0.000 1.144 90 P CA 1.162 64.136 63.100 -0.209 0.000 0.800 90 P CB 0.209 31.753 31.700 -0.260 0.000 0.772 91 V N -0.901 118.915 119.914 -0.163 0.000 2.823 91 V HA 0.239 4.359 4.120 0.000 0.000 0.312 91 V C -0.438 175.689 176.094 0.056 0.000 1.072 91 V CA -1.361 60.907 62.300 -0.053 0.000 0.937 91 V CB 2.531 34.304 31.823 -0.083 0.000 1.013 91 V HN -0.426 nan 8.190 nan 0.000 0.430 92 V N 6.615 126.544 119.914 0.024 0.000 2.509 92 V HA 0.050 4.170 4.120 0.000 0.000 0.297 92 V C 0.356 176.465 176.094 0.025 0.000 1.014 92 V CA 0.243 62.558 62.300 0.026 0.000 1.127 92 V CB 0.876 32.700 31.823 0.002 0.000 0.925 92 V HN 0.597 nan 8.190 nan 0.000 0.480 93 V N 5.769 125.695 119.914 0.020 0.000 2.555 93 V HA 0.138 4.258 4.120 0.000 0.000 0.286 93 V C 1.051 177.084 176.094 -0.101 0.000 1.044 93 V CA 0.054 62.325 62.300 -0.050 0.000 1.026 93 V CB 1.047 32.813 31.823 -0.094 0.000 0.981 93 V HN 0.990 nan 8.190 nan 0.000 0.480 94 E N 1.916 122.027 120.200 -0.147 0.000 2.473 94 E HA 0.119 4.469 4.350 0.000 0.000 0.204 94 E C -0.450 175.984 176.600 -0.277 0.000 0.994 94 E CA 0.190 56.496 56.400 -0.156 0.000 0.945 94 E CB 0.632 30.279 29.700 -0.090 0.000 0.990 94 E HN 1.015 nan 8.360 nan 0.000 0.493 95 D N -2.345 117.822 120.400 -0.388 0.000 2.602 95 D HA 0.133 4.773 4.640 0.000 0.000 0.236 95 D C 0.092 176.025 176.300 -0.613 0.000 1.209 95 D CA -0.763 52.893 54.000 -0.573 0.000 0.831 95 D CB 0.218 40.831 40.800 -0.311 0.000 1.478 95 D HN -0.294 nan 8.370 nan 0.000 0.438 96 F N 0.318 120.055 119.950 -0.355 0.000 2.126 96 F HA -0.067 4.460 4.527 0.000 0.000 0.299 96 F C 2.203 177.680 175.800 -0.538 0.000 1.096 96 F CA 0.852 58.495 58.000 -0.593 0.000 1.255 96 F CB -0.782 37.561 39.000 -1.096 0.000 0.997 96 F HN 0.654 nan 8.300 nan 0.000 0.479 97 W N 1.791 122.914 121.300 -0.295 0.000 2.425 97 W HA -0.121 4.539 4.660 0.000 0.000 0.277 97 W C 1.765 178.404 176.519 0.200 0.000 1.231 97 W CA 1.283 58.666 57.345 0.064 0.000 1.248 97 W CB -1.175 28.318 29.460 0.056 0.000 1.117 97 W HN 0.304 nan 8.180 nan 0.000 0.568 98 E N 1.527 121.125 120.200 -1.003 0.000 2.204 98 E HA -0.114 4.236 4.350 0.000 0.000 0.194 98 E C 2.397 178.716 176.600 -0.469 0.000 0.989 98 E CA 1.550 57.353 56.400 -0.994 0.000 0.824 98 E CB -0.233 28.902 29.700 -0.940 0.000 0.756 98 E HN 0.188 nan 8.360 nan 0.000 0.477 99 A N 0.577 123.242 122.820 -0.257 0.000 1.897 99 A HA -0.140 4.180 4.320 0.000 0.000 0.215 99 A C 1.862 179.446 177.584 -0.001 0.000 1.181 99 A CA 1.041 52.992 52.037 -0.144 0.000 0.620 99 A CB -1.118 17.884 19.000 0.003 0.000 0.821 99 A HN 0.674 nan 8.150 nan 0.000 0.443 100 W N 1.189 122.505 121.300 0.027 0.000 2.335 100 W HA -0.224 4.436 4.660 0.000 0.000 0.311 100 W C 2.147 178.699 176.519 0.056 0.000 1.213 100 W CA 2.328 59.765 57.345 0.154 0.000 1.274 100 W CB -0.049 29.642 29.460 0.385 0.000 1.148 100 W HN 0.270 nan 8.180 nan 0.000 0.498 101 K N 0.346 120.872 120.400 0.209 0.000 2.032 101 K HA -0.233 4.087 4.320 0.000 0.000 0.209 101 K C 2.175 178.601 176.600 -0.289 0.000 1.048 101 K CA 1.967 58.230 56.287 -0.040 0.000 0.927 101 K CB -0.668 31.925 32.500 0.155 0.000 0.712 101 K HN 0.194 nan 8.250 nan 0.000 0.441 102 A N 0.802 123.328 122.820 -0.489 0.000 1.908 102 A HA -0.141 4.179 4.320 0.000 0.000 0.218 102 A C 2.264 179.696 177.584 -0.252 0.000 1.181 102 A CA 1.885 53.582 52.037 -0.567 0.000 0.627 102 A CB -0.734 17.720 19.000 -0.910 0.000 0.818 102 A HN 0.210 nan 8.150 nan 0.000 0.445 103 V N 0.067 119.831 119.914 -0.250 0.000 2.407 103 V HA -0.256 3.864 4.120 0.000 0.000 0.248 103 V C 2.682 178.632 176.094 -0.240 0.000 1.055 103 V CA 1.987 64.175 62.300 -0.187 0.000 1.049 103 V CB -0.745 30.987 31.823 -0.151 0.000 0.662 103 V HN 0.547 nan 8.190 nan 0.000 0.455 104 Q N -0.198 119.358 119.800 -0.407 0.000 2.124 104 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 104 Q C 1.977 177.867 176.000 -0.184 0.000 0.977 104 Q CA 1.289 56.863 55.803 -0.383 0.000 0.850 104 Q CB -0.371 28.011 28.738 -0.592 0.000 0.901 104 Q HN 0.534 nan 8.270 nan 0.000 0.429 105 L N 0.900 122.048 121.223 -0.126 0.000 2.645 105 L HA 0.036 4.376 4.340 0.000 0.000 0.235 105 L C -0.028 176.833 176.870 -0.015 0.000 1.150 105 L CA -0.102 54.720 54.840 -0.031 0.000 0.911 105 L CB 0.003 42.094 42.059 0.053 0.000 1.077 105 L HN 0.029 nan 8.230 nan 0.000 0.438 106 K N 0.034 120.408 120.400 -0.043 0.000 3.071 106 K HA -0.146 4.174 4.320 0.000 0.000 0.265 106 K C -0.416 176.189 176.600 0.008 0.000 1.060 106 K CA 0.873 57.146 56.287 -0.023 0.000 0.767 106 K CB -1.453 31.033 32.500 -0.023 0.000 1.241 106 K HN 0.241 nan 8.250 nan 0.000 0.486 107 K N -0.017 120.395 120.400 0.021 0.000 2.395 107 K HA 0.516 4.836 4.320 0.000 0.000 0.247 107 K C 0.515 177.144 176.600 0.048 0.000 0.973 107 K CA -0.880 55.447 56.287 0.066 0.000 0.828 107 K CB 1.531 34.130 32.500 0.167 0.000 1.272 107 K HN 0.019 nan 8.250 nan 0.000 0.439 108 I N 4.637 125.248 120.570 0.069 0.000 2.301 108 I HA 0.148 4.318 4.170 0.000 0.000 0.292 108 I C -1.942 174.215 176.117 0.068 0.000 1.046 108 I CA -1.836 59.498 61.300 0.058 0.000 1.282 108 I CB 1.254 39.286 38.000 0.053 0.000 1.409 108 I HN 0.112 nan 8.210 nan 0.000 0.484 109 P HA 0.196 nan 4.420 nan 0.000 0.284 109 P C -0.813 176.510 177.300 0.038 0.000 1.253 109 P CA -0.230 62.865 63.100 -0.009 0.000 0.800 109 P CB 1.941 33.553 31.700 -0.148 0.000 0.961 110 V N 4.735 124.682 119.914 0.055 0.000 2.444 110 V HA 0.384 4.504 4.120 0.000 0.000 0.294 110 V C 0.465 176.581 176.094 0.036 0.000 1.022 110 V CA -0.402 61.927 62.300 0.048 0.000 0.850 110 V CB 1.356 33.203 31.823 0.041 0.000 0.992 110 V HN 0.540 nan 8.190 nan 0.000 0.426 111 M N 2.872 122.493 119.600 0.036 0.000 2.537 111 M HA 0.696 5.176 4.480 0.000 0.000 0.324 111 M C 0.786 177.105 176.300 0.032 0.000 1.187 111 M CA -0.260 55.053 55.300 0.021 0.000 0.993 111 M CB 2.124 34.737 32.600 0.022 0.000 1.666 111 M HN 0.756 nan 8.290 nan 0.000 0.461 112 G N 0.285 109.098 108.800 0.022 0.000 2.940 112 G HA2 0.705 4.665 3.960 0.000 0.000 0.164 112 G HA3 0.705 4.665 3.960 0.000 0.000 0.164 112 G C -0.129 174.802 174.900 0.052 0.000 1.326 112 G CA -0.574 44.545 45.100 0.032 0.000 1.020 112 G HN 0.804 nan 8.290 nan 0.000 0.586 113 G N -1.994 106.844 108.800 0.064 0.000 2.588 113 G HA2 0.420 4.380 3.960 0.000 0.000 0.278 113 G HA3 0.420 4.380 3.960 0.000 0.000 0.278 113 G C 0.830 175.811 174.900 0.134 0.000 1.307 113 G CA 1.050 46.226 45.100 0.126 0.000 1.016 113 G HN 1.160 nan 8.290 nan 0.000 0.503 114 T N -5.072 109.649 114.554 0.278 0.000 3.254 114 T HA 0.215 4.565 4.350 0.000 0.000 0.267 114 T C 0.259 175.110 174.700 0.252 0.000 0.946 114 T CA 0.233 62.459 62.100 0.210 0.000 0.991 114 T CB 0.227 69.165 68.868 0.117 0.000 1.205 114 T HN 0.639 nan 8.240 nan 0.000 0.494 115 H N 1.533 120.648 119.070 0.075 0.000 2.894 115 H HA 0.528 5.084 4.556 0.000 0.000 0.367 115 H C -3.324 171.555 175.328 -0.748 0.000 1.144 115 H CA -1.902 54.020 56.048 -0.210 0.000 1.180 115 H CB 2.440 32.281 29.762 0.130 0.000 1.758 115 H HN -0.028 nan 8.280 nan 0.000 0.541 116 P HA 0.093 nan 4.420 nan 0.000 0.269 116 P C 0.724 177.881 177.300 -0.238 0.000 1.217 116 P CA 2.302 65.045 63.100 -0.595 0.000 0.783 116 P CB 0.489 31.707 31.700 -0.805 0.000 0.898 117 G N 0.350 109.026 108.800 -0.207 0.000 2.320 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 117 G C 0.048 174.937 174.900 -0.019 0.000 1.033 117 G CA 0.629 45.687 45.100 -0.069 0.000 0.620 117 G HN 0.930 nan 8.290 nan 0.000 0.517 118 H N 0.401 119.496 119.070 0.041 0.000 2.651 118 H HA 0.831 5.387 4.556 0.000 0.000 0.353 118 H C 0.370 175.712 175.328 0.023 0.000 1.178 118 H CA -0.107 55.960 56.048 0.032 0.000 1.224 118 H CB 1.005 30.793 29.762 0.042 0.000 1.702 118 H HN 0.470 nan 8.280 nan 0.000 0.550 119 T N -2.261 112.454 114.554 0.268 0.000 2.923 119 T HA 0.227 4.577 4.350 0.000 0.000 0.281 119 T C 1.205 176.024 174.700 0.199 0.000 0.995 119 T CA -0.205 61.996 62.100 0.169 0.000 0.985 119 T CB 0.941 69.863 68.868 0.091 0.000 1.114 119 T HN 0.828 nan 8.240 nan 0.000 0.548 120 T N -1.535 113.096 114.554 0.129 0.000 2.881 120 T HA -0.114 4.236 4.350 0.000 0.000 0.270 120 T C 1.225 175.966 174.700 0.069 0.000 1.068 120 T CA 1.133 63.295 62.100 0.104 0.000 1.131 120 T CB -0.609 68.308 68.868 0.081 0.000 0.871 120 T HN 0.604 nan 8.240 nan 0.000 0.479 121 D N 2.101 122.537 120.400 0.059 0.000 2.117 121 D HA -0.022 4.618 4.640 0.000 0.000 0.197 121 D C 2.485 178.794 176.300 0.015 0.000 0.987 121 D CA 1.501 55.523 54.000 0.035 0.000 0.829 121 D CB -0.497 40.321 40.800 0.031 0.000 0.961 121 D HN 0.580 nan 8.370 nan 0.000 0.460 122 A N 0.850 123.680 122.820 0.016 0.000 1.898 122 A HA -0.116 4.204 4.320 0.000 0.000 0.216 122 A C 2.583 180.114 177.584 -0.088 0.000 1.181 122 A CA 1.076 53.093 52.037 -0.033 0.000 0.620 122 A CB -0.718 18.274 19.000 -0.014 0.000 0.819 122 A HN 0.132 nan 8.150 nan 0.000 0.442 123 V N -0.000 119.862 119.914 -0.087 0.000 2.287 123 V HA -0.285 3.835 4.120 0.000 0.000 0.248 123 V C 3.053 179.181 176.094 0.057 0.000 1.053 123 V CA 2.034 64.328 62.300 -0.011 0.000 1.027 123 V CB -1.327 30.524 31.823 0.046 0.000 0.646 123 V HN 0.613 nan 8.190 nan 0.000 0.447 124 A N -0.112 122.728 122.820 0.032 0.000 1.933 124 A HA -0.102 4.218 4.320 0.000 0.000 0.218 124 A C 2.411 179.976 177.584 -0.033 0.000 1.175 124 A CA 2.139 54.189 52.037 0.022 0.000 0.628 124 A CB -0.729 18.286 19.000 0.025 0.000 0.814 124 A HN 0.578 nan 8.150 nan 0.000 0.444 125 A N -0.295 122.494 122.820 -0.053 0.000 1.873 125 A HA 0.015 4.335 4.320 0.000 0.000 0.215 125 A C 2.162 179.665 177.584 -0.136 0.000 1.186 125 A CA 1.404 53.394 52.037 -0.079 0.000 0.616 125 A CB -0.603 18.359 19.000 -0.063 0.000 0.823 125 A HN 0.453 nan 8.150 nan 0.000 0.442 126 L N -0.596 120.508 121.223 -0.198 0.000 2.046 126 L HA -0.161 4.180 4.340 0.000 0.000 0.208 126 L C 2.604 179.104 176.870 -0.617 0.000 1.077 126 L CA 1.005 55.611 54.840 -0.390 0.000 0.747 126 L CB -0.453 41.342 42.059 -0.439 0.000 0.896 126 L HN 0.445 nan 8.230 nan 0.000 0.432 127 L N -0.209 120.716 121.223 -0.498 0.000 2.017 127 L HA -0.240 4.100 4.340 0.000 0.000 0.208 127 L C 2.764 179.582 176.870 -0.086 0.000 1.073 127 L CA 1.731 56.398 54.840 -0.289 0.000 0.745 127 L CB -0.392 41.701 42.059 0.056 0.000 0.894 127 L HN 0.289 nan 8.230 nan 0.000 0.432 128 A N -0.509 122.265 122.820 -0.078 0.000 1.902 128 A HA -0.294 4.026 4.320 0.000 0.000 0.217 128 A C 2.177 179.731 177.584 -0.050 0.000 1.181 128 A CA 1.923 53.930 52.037 -0.050 0.000 0.623 128 A CB -0.605 18.352 19.000 -0.072 0.000 0.818 128 A HN 0.604 nan 8.150 nan 0.000 0.443 129 E N -1.360 118.789 120.200 -0.084 0.000 2.051 129 E HA -0.204 4.146 4.350 0.000 0.000 0.192 129 E C 1.806 178.374 176.600 -0.052 0.000 0.991 129 E CA 1.327 57.680 56.400 -0.078 0.000 0.799 129 E CB -0.268 29.371 29.700 -0.101 0.000 0.748 129 E HN 0.604 nan 8.360 nan 0.000 0.449 130 F N 1.023 120.846 119.950 -0.211 0.000 2.134 130 F HA -0.113 4.414 4.527 0.000 0.000 0.299 130 F C 1.791 177.574 175.800 -0.029 0.000 1.097 130 F CA 1.282 59.194 58.000 -0.148 0.000 1.264 130 F CB 0.072 38.926 39.000 -0.243 0.000 1.001 130 F HN -0.002 nan 8.300 nan 0.000 0.479 131 L N 0.149 121.471 121.223 0.166 0.000 2.599 131 L HA 0.022 4.362 4.340 0.000 0.000 0.230 131 L C 0.677 177.564 176.870 0.027 0.000 1.141 131 L CA 0.315 55.243 54.840 0.147 0.000 0.877 131 L CB -0.632 41.550 42.059 0.204 0.000 1.009 131 L HN 0.063 nan 8.230 nan 0.000 0.447 132 K N 0.110 120.491 120.400 -0.031 0.000 3.077 132 K HA -0.188 4.132 4.320 0.000 0.000 0.264 132 K C 0.441 177.019 176.600 -0.037 0.000 1.008 132 K CA 0.263 56.522 56.287 -0.048 0.000 0.740 132 K CB -1.520 30.947 32.500 -0.056 0.000 1.273 132 K HN 0.393 nan 8.250 nan 0.000 0.477 133 A N 0.728 123.529 122.820 -0.033 0.000 2.466 133 A HA 0.007 4.327 4.320 0.000 0.000 0.238 133 A C 1.123 178.662 177.584 -0.075 0.000 1.074 133 A CA 0.215 52.222 52.037 -0.049 0.000 0.774 133 A CB 0.261 19.226 19.000 -0.058 0.000 1.015 133 A HN 0.332 nan 8.150 nan 0.000 0.498 134 D N -0.766 119.578 120.400 -0.094 0.000 2.289 134 D HA 0.126 4.766 4.640 0.000 0.000 0.207 134 D C -0.211 176.020 176.300 -0.116 0.000 0.966 134 D CA 0.982 54.921 54.000 -0.101 0.000 0.868 134 D CB 0.223 40.955 40.800 -0.113 0.000 0.943 134 D HN 0.276 nan 8.370 nan 0.000 0.514 135 L N 0.590 121.726 121.223 -0.146 0.000 2.505 135 L HA 0.376 4.716 4.340 0.000 0.000 0.259 135 L C -2.098 174.639 176.870 -0.221 0.000 0.952 135 L CA -0.927 53.807 54.840 -0.177 0.000 0.840 135 L CB 2.446 44.379 42.059 -0.209 0.000 1.358 135 L HN -0.246 nan 8.230 nan 0.000 0.409 136 L N 5.249 126.355 121.223 -0.195 0.000 2.319 136 L HA 0.733 5.073 4.340 0.000 0.000 0.281 136 L C -1.392 175.352 176.870 -0.209 0.000 1.005 136 L CA -0.310 54.412 54.840 -0.196 0.000 0.828 136 L CB 1.680 43.668 42.059 -0.119 0.000 1.227 136 L HN 0.358 nan 8.230 nan 0.000 0.415 137 V N 6.152 125.891 119.914 -0.293 0.000 2.347 137 V HA 0.424 4.544 4.120 0.000 0.000 0.280 137 V C -0.210 175.866 176.094 -0.029 0.000 1.021 137 V CA -0.684 61.503 62.300 -0.188 0.000 0.847 137 V CB 1.581 33.260 31.823 -0.239 0.000 0.990 137 V HN 0.493 nan 8.190 nan 0.000 0.444 138 V N 6.941 126.848 119.914 -0.011 0.000 2.364 138 V HA 0.430 4.550 4.120 0.000 0.000 0.272 138 V C 0.054 176.182 176.094 0.057 0.000 1.036 138 V CA -0.238 62.081 62.300 0.032 0.000 0.880 138 V CB 1.305 33.133 31.823 0.009 0.000 0.991 138 V HN 0.670 nan 8.190 nan 0.000 0.460 139 I N 6.091 126.723 120.570 0.104 0.000 2.330 139 I HA 0.448 4.618 4.170 0.000 0.000 0.286 139 I C 0.654 176.805 176.117 0.055 0.000 1.025 139 I CA 0.019 61.383 61.300 0.106 0.000 1.197 139 I CB 1.285 39.404 38.000 0.198 0.000 1.358 139 I HN 0.740 nan 8.210 nan 0.000 0.467 140 T N 0.758 115.323 114.554 0.019 0.000 2.718 140 T HA 0.334 4.684 4.350 0.000 0.000 0.267 140 T C 0.794 175.467 174.700 -0.045 0.000 0.957 140 T CA -0.848 61.244 62.100 -0.012 0.000 1.025 140 T CB 1.098 69.969 68.868 0.005 0.000 1.355 140 T HN 0.388 nan 8.240 nan 0.000 0.572 141 N N 0.231 118.901 118.700 -0.050 0.000 2.463 141 N HA 0.102 4.842 4.740 0.000 0.000 0.181 141 N C 0.799 176.286 175.510 -0.037 0.000 1.078 141 N CA 0.411 53.423 53.050 -0.063 0.000 0.902 141 N CB 0.015 38.463 38.487 -0.065 0.000 0.970 141 N HN 0.624 nan 8.380 nan 0.000 0.451 142 V N -1.438 118.471 119.914 -0.008 0.000 2.732 142 V HA 0.329 4.449 4.120 0.000 0.000 0.310 142 V C 0.874 177.020 176.094 0.087 0.000 1.053 142 V CA -0.758 61.553 62.300 0.019 0.000 0.957 142 V CB 1.872 33.706 31.823 0.019 0.000 1.018 142 V HN -0.168 nan 8.190 nan 0.000 0.452 143 D N 2.080 122.576 120.400 0.160 0.000 2.218 143 D HA 0.172 4.812 4.640 0.000 0.000 0.204 143 D C 0.872 177.281 176.300 0.182 0.000 0.976 143 D CA 2.068 56.182 54.000 0.191 0.000 0.853 143 D CB 0.452 41.407 40.800 0.259 0.000 0.939 143 D HN 1.030 nan 8.370 nan 0.000 0.481 144 G N -0.865 108.088 108.800 0.255 0.000 2.392 144 G HA2 0.236 4.196 3.960 0.000 0.000 0.260 144 G HA3 0.236 4.196 3.960 0.000 0.000 0.260 144 G C -1.617 173.396 174.900 0.187 0.000 1.226 144 G CA -0.523 44.655 45.100 0.130 0.000 0.913 144 G HN -0.031 nan 8.290 nan 0.000 0.483 145 V N 1.177 121.128 119.914 0.062 0.000 2.407 145 V HA 0.632 4.752 4.120 0.000 0.000 0.278 145 V C -0.834 175.281 176.094 0.034 0.000 1.037 145 V CA -0.394 61.964 62.300 0.097 0.000 0.900 145 V CB 0.491 32.335 31.823 0.034 0.000 0.983 145 V HN 0.520 nan 8.190 nan 0.000 0.459 146 Y N 1.570 121.874 120.300 0.006 0.000 2.567 146 Y HA 0.357 4.907 4.550 0.000 0.000 0.333 146 Y C 1.789 177.691 175.900 0.004 0.000 1.106 146 Y CA -0.589 57.515 58.100 0.006 0.000 1.157 146 Y CB 1.631 40.094 38.460 0.005 0.000 1.277 146 Y HN 0.708 nan 8.280 nan 0.000 0.490 147 T N -1.573 113.082 114.554 0.169 0.000 3.051 147 T HA 0.418 4.768 4.350 0.000 0.000 0.269 147 T C 0.428 175.181 174.700 0.088 0.000 1.127 147 T CA 0.888 63.044 62.100 0.093 0.000 1.107 147 T CB -0.275 68.634 68.868 0.068 0.000 0.898 147 T HN 0.719 nan 8.240 nan 0.000 0.517 148 A N 0.504 123.393 122.820 0.116 0.000 2.566 148 A HA 0.514 4.834 4.320 0.000 0.000 0.290 148 A C -1.604 175.995 177.584 0.025 0.000 1.071 148 A CA -0.802 51.270 52.037 0.058 0.000 0.658 148 A CB 0.355 19.378 19.000 0.037 0.000 1.285 148 A HN 0.121 nan 8.150 nan 0.000 0.427 149 D N 0.896 121.287 120.400 -0.016 0.000 2.402 149 D HA 0.274 4.914 4.640 0.000 0.000 0.268 149 D C -1.536 174.683 176.300 -0.135 0.000 1.294 149 D CA -1.066 52.893 54.000 -0.069 0.000 0.945 149 D CB 0.819 41.590 40.800 -0.049 0.000 1.112 149 D HN 0.099 nan 8.370 nan 0.000 0.517 150 P HA -0.109 nan 4.420 nan 0.000 0.222 150 P C 0.788 177.941 177.300 -0.245 0.000 1.147 150 P CA 0.830 63.674 63.100 -0.427 0.000 0.790 150 P CB 0.266 31.370 31.700 -0.992 0.000 0.780 151 K N -0.779 119.514 120.400 -0.178 0.000 2.400 151 K HA 0.051 4.371 4.320 0.000 0.000 0.194 151 K C 1.617 178.170 176.600 -0.078 0.000 1.033 151 K CA 0.651 56.869 56.287 -0.114 0.000 1.021 151 K CB 0.318 32.763 32.500 -0.092 0.000 0.808 151 K HN 0.240 nan 8.250 nan 0.000 0.505 152 K N 0.212 120.566 120.400 -0.075 0.000 2.550 152 K HA 0.016 4.336 4.320 0.000 0.000 0.225 152 K C -0.179 176.398 176.600 -0.039 0.000 1.361 152 K CA -0.251 56.007 56.287 -0.048 0.000 0.801 152 K CB 0.393 32.870 32.500 -0.038 0.000 1.698 152 K HN -0.148 nan 8.250 nan 0.000 0.411 153 D N 2.167 122.545 120.400 -0.037 0.000 2.401 153 D HA 0.027 4.667 4.640 0.000 0.000 0.254 153 D C -1.922 174.368 176.300 -0.017 0.000 1.192 153 D CA -1.344 52.644 54.000 -0.020 0.000 0.885 153 D CB 1.641 42.436 40.800 -0.009 0.000 1.147 153 D HN 0.064 nan 8.370 nan 0.000 0.478 154 P HA -0.062 nan 4.420 nan 0.000 0.223 154 P C 1.070 178.381 177.300 0.018 0.000 1.151 154 P CA 1.005 64.106 63.100 0.001 0.000 0.787 154 P CB 0.193 31.894 31.700 0.002 0.000 0.788 155 T N -4.117 110.451 114.554 0.023 0.000 3.107 155 T HA 0.334 4.684 4.350 0.000 0.000 0.249 155 T C 0.934 175.672 174.700 0.062 0.000 1.096 155 T CA -0.236 61.885 62.100 0.036 0.000 1.012 155 T CB -0.684 68.200 68.868 0.027 0.000 0.977 155 T HN 0.017 nan 8.240 nan 0.000 0.527 156 A N 1.373 124.236 122.820 0.071 0.000 2.561 156 A HA 0.523 4.843 4.320 0.000 0.000 0.251 156 A C 0.589 178.333 177.584 0.267 0.000 1.062 156 A CA 0.051 52.174 52.037 0.144 0.000 0.761 156 A CB -0.641 18.399 19.000 0.068 0.000 0.986 156 A HN 0.885 nan 8.150 nan 0.000 0.510 157 K N 3.074 123.614 120.400 0.233 0.000 2.316 157 K HA 0.597 4.917 4.320 0.000 0.000 0.251 157 K C -0.233 176.325 176.600 -0.071 0.000 0.934 157 K CA -0.696 55.667 56.287 0.126 0.000 0.802 157 K CB 1.045 33.570 32.500 0.041 0.000 1.171 157 K HN 0.895 nan 8.250 nan 0.000 0.426 158 K N 2.108 122.257 120.400 -0.418 0.000 2.322 158 K HA 0.357 4.677 4.320 0.000 0.000 0.283 158 K C -0.713 175.696 176.600 -0.318 0.000 1.042 158 K CA -0.290 55.541 56.287 -0.760 0.000 0.958 158 K CB 0.273 32.219 32.500 -0.924 0.000 0.984 158 K HN 0.632 nan 8.250 nan 0.000 0.473 159 I N 6.037 126.463 120.570 -0.239 0.000 2.307 159 I HA 0.033 4.203 4.170 0.000 0.000 0.287 159 I C 1.306 177.362 176.117 -0.101 0.000 1.054 159 I CA -0.300 60.927 61.300 -0.121 0.000 1.218 159 I CB 1.267 39.226 38.000 -0.069 0.000 1.398 159 I HN 0.784 nan 8.210 nan 0.000 0.475 160 K N 6.046 126.394 120.400 -0.086 0.000 2.063 160 K HA -0.057 4.263 4.320 0.000 0.000 0.208 160 K C 0.166 176.750 176.600 -0.026 0.000 1.048 160 K CA 1.449 57.703 56.287 -0.055 0.000 0.928 160 K CB 0.353 32.819 32.500 -0.057 0.000 0.713 160 K HN 0.490 nan 8.250 nan 0.000 0.442 161 K N 0.086 120.468 120.400 -0.029 0.000 2.502 161 K HA 0.365 4.685 4.320 0.000 0.000 0.257 161 K C -0.775 175.814 176.600 -0.019 0.000 0.938 161 K CA -0.754 55.523 56.287 -0.018 0.000 0.819 161 K CB 2.242 34.729 32.500 -0.021 0.000 1.333 161 K HN 0.123 nan 8.250 nan 0.000 0.434 162 M N -0.854 118.738 119.600 -0.014 0.000 2.833 162 M HA 0.483 4.963 4.480 0.000 0.000 0.270 162 M C -1.924 174.368 176.300 -0.013 0.000 1.209 162 M CA -1.140 54.152 55.300 -0.014 0.000 0.826 162 M CB 1.838 34.430 32.600 -0.013 0.000 1.657 162 M HN 0.241 nan 8.290 nan 0.000 0.492 163 K N 0.178 120.571 120.400 -0.012 0.000 2.123 163 K HA 0.526 4.846 4.320 0.000 0.000 0.248 163 K C -2.248 174.345 176.600 -0.012 0.000 0.969 163 K CA -1.809 54.470 56.287 -0.013 0.000 0.882 163 K CB 1.357 33.849 32.500 -0.013 0.000 1.080 163 K HN 0.287 nan 8.250 nan 0.000 0.441 164 P HA -0.244 nan 4.420 nan 0.000 0.216 164 P C 0.314 177.608 177.300 -0.010 0.000 1.154 164 P CA 1.520 64.612 63.100 -0.014 0.000 0.865 164 P CB 0.260 31.950 31.700 -0.017 0.000 0.789 165 E N -0.421 119.773 120.200 -0.010 0.000 2.070 165 E HA -0.226 4.124 4.350 0.000 0.000 0.197 165 E C 2.028 178.625 176.600 -0.005 0.000 1.004 165 E CA 1.334 57.730 56.400 -0.007 0.000 0.805 165 E CB -0.907 28.789 29.700 -0.007 0.000 0.744 165 E HN 0.442 nan 8.360 nan 0.000 0.451 166 E N -0.092 120.105 120.200 -0.005 0.000 2.072 166 E HA -0.173 4.177 4.350 0.000 0.000 0.191 166 E C 1.940 178.540 176.600 -0.000 0.000 0.985 166 E CA 0.634 57.032 56.400 -0.003 0.000 0.801 166 E CB -0.062 29.635 29.700 -0.005 0.000 0.750 166 E HN 0.160 nan 8.360 nan 0.000 0.452 167 L N 0.995 122.217 121.223 -0.001 0.000 2.079 167 L HA -0.173 4.167 4.340 0.000 0.000 0.210 167 L C 2.046 178.918 176.870 0.004 0.000 1.081 167 L CA 1.500 56.342 54.840 0.002 0.000 0.752 167 L CB -0.399 41.659 42.059 -0.001 0.000 0.896 167 L HN 0.214 nan 8.230 nan 0.000 0.433 168 L N -0.751 120.472 121.223 0.001 0.000 2.046 168 L HA -0.222 4.118 4.340 0.000 0.000 0.208 168 L C 2.522 179.394 176.870 0.004 0.000 1.077 168 L CA 1.618 56.459 54.840 0.002 0.000 0.747 168 L CB -0.605 41.453 42.059 -0.001 0.000 0.896 168 L HN 0.365 nan 8.230 nan 0.000 0.432 169 E N 0.373 120.576 120.200 0.004 0.000 2.017 169 E HA -0.237 4.113 4.350 0.000 0.000 0.193 169 E C 2.253 178.858 176.600 0.009 0.000 0.997 169 E CA 1.408 57.811 56.400 0.005 0.000 0.804 169 E CB -0.235 29.468 29.700 0.004 0.000 0.757 169 E HN 0.461 nan 8.360 nan 0.000 0.448 170 I N 1.134 121.710 120.570 0.011 0.000 2.264 170 I HA -0.251 3.919 4.170 0.000 0.000 0.248 170 I C 2.383 178.511 176.117 0.018 0.000 1.111 170 I CA 0.800 62.110 61.300 0.017 0.000 1.382 170 I CB -0.200 37.813 38.000 0.022 0.000 1.060 170 I HN -0.003 nan 8.210 nan 0.000 0.418 171 V N 0.796 120.719 119.914 0.015 0.000 2.323 171 V HA -0.137 3.983 4.120 0.000 0.000 0.244 171 V C 2.609 178.711 176.094 0.012 0.000 1.041 171 V CA 2.064 64.373 62.300 0.015 0.000 1.025 171 V CB -1.214 30.617 31.823 0.012 0.000 0.656 171 V HN 0.534 nan 8.190 nan 0.000 0.451 172 G N 0.295 109.101 108.800 0.010 0.000 2.440 172 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 172 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 172 G C 1.112 176.017 174.900 0.009 0.000 1.154 172 G CA 1.209 46.314 45.100 0.009 0.000 0.767 172 G HN 0.646 nan 8.290 nan 0.000 0.552 183 V N 2.585 122.515 119.914 0.026 0.000 2.252 183 V HA -0.020 4.100 4.120 0.000 0.000 0.249 183 V C 0.964 177.072 176.094 0.023 0.000 1.056 183 V CA 1.470 63.787 62.300 0.028 0.000 1.022 183 V CB -0.709 31.141 31.823 0.046 0.000 0.641 183 V HN 0.785 nan 8.190 nan 0.000 0.445 184 I N 1.225 121.808 120.570 0.022 0.000 2.569 184 I HA 0.322 4.492 4.170 0.000 0.000 0.296 184 I C -0.526 175.601 176.117 0.018 0.000 1.028 184 I CA -0.775 60.536 61.300 0.018 0.000 1.082 184 I CB 1.974 39.982 38.000 0.013 0.000 1.264 184 I HN 0.326 nan 8.210 nan 0.000 0.429 185 D N 5.511 125.923 120.400 0.020 0.000 2.354 185 D HA 0.188 4.828 4.640 0.000 0.000 0.247 185 D C -2.273 174.038 176.300 0.018 0.000 1.138 185 D CA -1.483 52.530 54.000 0.021 0.000 0.958 185 D CB 1.308 42.125 40.800 0.029 0.000 1.144 185 D HN 0.132 nan 8.370 nan 0.000 0.458 186 P HA -0.214 nan 4.420 nan 0.000 0.216 186 P C 1.761 179.069 177.300 0.013 0.000 1.167 186 P CA 0.882 63.990 63.100 0.014 0.000 0.914 186 P CB 0.008 31.717 31.700 0.015 0.000 0.793 187 L N -0.582 120.653 121.223 0.020 0.000 2.012 187 L HA -0.180 4.160 4.340 0.000 0.000 0.210 187 L C 2.231 179.104 176.870 0.005 0.000 1.073 187 L CA 2.359 57.210 54.840 0.018 0.000 0.748 187 L CB -1.591 40.492 42.059 0.040 0.000 0.891 187 L HN -0.099 nan 8.230 nan 0.000 0.431 188 A N -0.668 122.157 122.820 0.009 0.000 1.933 188 A HA -0.115 4.205 4.320 0.000 0.000 0.218 188 A C 2.439 180.017 177.584 -0.010 0.000 1.175 188 A CA 1.895 53.929 52.037 -0.005 0.000 0.628 188 A CB -1.172 17.831 19.000 0.004 0.000 0.814 188 A HN 0.602 nan 8.150 nan 0.000 0.444 189 A N -0.236 122.582 122.820 -0.003 0.000 1.898 189 A HA -0.150 4.170 4.320 0.000 0.000 0.216 189 A C 2.138 179.716 177.584 -0.010 0.000 1.181 189 A CA 1.917 53.950 52.037 -0.006 0.000 0.620 189 A CB -0.429 18.571 19.000 0.000 0.000 0.819 189 A HN 0.561 nan 8.150 nan 0.000 0.442 190 K N -0.226 120.169 120.400 -0.008 0.000 2.097 190 K HA -0.062 4.258 4.320 0.000 0.000 0.205 190 K C 1.731 178.320 176.600 -0.019 0.000 1.050 190 K CA 1.434 57.714 56.287 -0.010 0.000 0.938 190 K CB -0.285 32.212 32.500 -0.006 0.000 0.718 190 K HN 0.514 nan 8.250 nan 0.000 0.442 191 I N 0.897 121.453 120.570 -0.024 0.000 2.353 191 I HA -0.240 3.930 4.170 0.000 0.000 0.248 191 I C 2.158 178.251 176.117 -0.040 0.000 1.119 191 I CA 0.940 62.218 61.300 -0.037 0.000 1.417 191 I CB -0.124 37.846 38.000 -0.050 0.000 1.078 191 I HN 0.142 nan 8.210 nan 0.000 0.421 192 I N 0.792 121.341 120.570 -0.035 0.000 2.286 192 I HA -0.259 3.911 4.170 0.000 0.000 0.248 192 I C 2.723 178.822 176.117 -0.031 0.000 1.115 192 I CA 1.264 62.542 61.300 -0.036 0.000 1.392 192 I CB -0.382 37.600 38.000 -0.031 0.000 1.065 192 I HN 0.187 nan 8.210 nan 0.000 0.418 193 A N 1.716 124.521 122.820 -0.025 0.000 1.898 193 A HA -0.171 4.149 4.320 0.000 0.000 0.214 193 A C 2.317 179.887 177.584 -0.023 0.000 1.183 193 A CA 1.353 53.377 52.037 -0.022 0.000 0.622 193 A CB -0.487 18.504 19.000 -0.016 0.000 0.824 193 A HN 0.480 nan 8.150 nan 0.000 0.444 194 R N -0.887 119.598 120.500 -0.024 0.000 2.120 194 R HA 0.052 4.392 4.340 0.000 0.000 0.234 194 R C 1.588 177.870 176.300 -0.030 0.000 1.123 194 R CA 2.038 58.123 56.100 -0.025 0.000 0.975 194 R CB -0.503 29.782 30.300 -0.025 0.000 0.866 194 R HN 0.261 nan 8.270 nan 0.000 0.446 195 S N -0.788 114.891 115.700 -0.035 0.000 2.505 195 S HA 0.250 4.720 4.470 0.000 0.000 0.216 195 S C 0.914 175.490 174.600 -0.039 0.000 1.018 195 S CA 0.185 58.361 58.200 -0.040 0.000 0.911 195 S CB 1.160 64.331 63.200 -0.049 0.000 0.818 195 S HN 0.707 nan 8.310 nan 0.000 0.497 196 G N 2.317 111.096 108.800 -0.036 0.000 2.212 196 G HA2 -0.232 3.728 3.960 0.000 0.000 0.255 196 G HA3 -0.232 3.728 3.960 0.000 0.000 0.255 196 G C -0.038 174.837 174.900 -0.041 0.000 1.062 196 G CA -0.222 44.857 45.100 -0.035 0.000 0.815 196 G HN 0.505 nan 8.290 nan 0.000 0.497 197 I N 0.429 120.971 120.570 -0.047 0.000 2.587 197 I HA 0.078 4.248 4.170 0.000 0.000 0.284 197 I C 1.201 177.285 176.117 -0.055 0.000 1.134 197 I CA 0.089 61.356 61.300 -0.055 0.000 1.410 197 I CB 0.723 38.686 38.000 -0.061 0.000 1.392 197 I HN 0.174 nan 8.210 nan 0.000 0.545 198 K N 5.986 126.350 120.400 -0.060 0.000 2.395 198 K HA 0.110 4.430 4.320 0.000 0.000 0.283 198 K C -0.603 175.955 176.600 -0.071 0.000 1.068 198 K CA 0.195 56.447 56.287 -0.058 0.000 1.039 198 K CB 0.287 32.750 32.500 -0.060 0.000 0.924 198 K HN 0.580 nan 8.250 nan 0.000 0.468 199 T N 5.399 119.918 114.554 -0.059 0.000 2.829 199 T HA 0.457 4.807 4.350 0.000 0.000 0.280 199 T C -0.217 174.446 174.700 -0.063 0.000 0.999 199 T CA -0.627 61.433 62.100 -0.067 0.000 0.983 199 T CB 0.877 69.713 68.868 -0.053 0.000 0.968 199 T HN 0.454 nan 8.240 nan 0.000 0.446 200 I N 2.610 123.123 120.570 -0.094 0.000 2.406 200 I HA 0.458 4.628 4.170 0.000 0.000 0.290 200 I C -0.748 175.296 176.117 -0.122 0.000 0.999 200 I CA -1.053 60.168 61.300 -0.131 0.000 1.124 200 I CB 1.973 39.840 38.000 -0.221 0.000 1.289 200 I HN 0.266 nan 8.210 nan 0.000 0.441 201 V N 7.472 127.326 119.914 -0.101 0.000 2.350 201 V HA 0.499 4.619 4.120 0.000 0.000 0.285 201 V C -0.031 176.030 176.094 -0.055 0.000 1.014 201 V CA -0.415 61.855 62.300 -0.051 0.000 0.831 201 V CB 1.243 33.062 31.823 -0.006 0.000 1.000 201 V HN 0.552 nan 8.190 nan 0.000 0.433 202 I N 1.737 122.283 120.570 -0.040 0.000 3.002 202 I HA 1.025 5.195 4.170 0.000 0.000 0.310 202 I C 0.490 176.627 176.117 0.034 0.000 1.087 202 I CA -0.803 60.491 61.300 -0.010 0.000 1.017 202 I CB 2.247 40.221 38.000 -0.044 0.000 1.226 202 I HN 0.532 nan 8.210 nan 0.000 0.443 203 G N 1.320 110.150 108.800 0.049 0.000 2.537 203 G HA2 0.326 4.286 3.960 0.000 0.000 0.297 203 G HA3 0.326 4.286 3.960 0.000 0.000 0.297 203 G C 0.336 175.263 174.900 0.044 0.000 1.310 203 G CA -0.549 44.573 45.100 0.035 0.000 1.027 203 G HN 0.919 nan 8.290 nan 0.000 0.505 204 K N -0.815 119.588 120.400 0.006 0.000 2.366 204 K HA 0.096 4.416 4.320 0.000 0.000 0.198 204 K C 1.522 178.190 176.600 0.114 0.000 1.044 204 K CA 0.812 57.134 56.287 0.059 0.000 0.973 204 K CB 0.218 32.655 32.500 -0.105 0.000 0.767 204 K HN 0.314 nan 8.250 nan 0.000 0.475 205 E N 2.040 122.287 120.200 0.078 0.000 2.028 205 E HA -0.164 4.186 4.350 0.000 0.000 0.191 205 E C 1.365 178.025 176.600 0.100 0.000 0.988 205 E CA 1.305 57.755 56.400 0.085 0.000 0.799 205 E CB -0.125 29.616 29.700 0.068 0.000 0.755 205 E HN 0.376 nan 8.360 nan 0.000 0.447 206 D N 0.094 120.555 120.400 0.101 0.000 2.219 206 D HA -0.068 4.572 4.640 0.000 0.000 0.205 206 D C 1.604 177.976 176.300 0.121 0.000 0.970 206 D CA 0.924 54.991 54.000 0.112 0.000 0.851 206 D CB -0.120 40.748 40.800 0.113 0.000 0.943 206 D HN 0.138 nan 8.370 nan 0.000 0.488 207 A N 0.781 123.683 122.820 0.136 0.000 2.125 207 A HA -0.169 4.151 4.320 0.000 0.000 0.219 207 A C 1.956 179.620 177.584 0.132 0.000 1.156 207 A CA 0.910 53.042 52.037 0.159 0.000 0.671 207 A CB -0.318 18.834 19.000 0.255 0.000 0.794 207 A HN 0.142 nan 8.150 nan 0.000 0.459 208 K N -0.619 119.859 120.400 0.129 0.000 2.280 208 K HA -0.107 4.213 4.320 0.000 0.000 0.202 208 K C -0.054 176.600 176.600 0.090 0.000 1.047 208 K CA 1.132 57.481 56.287 0.103 0.000 0.942 208 K CB 0.080 32.639 32.500 0.098 0.000 0.739 208 K HN 0.340 nan 8.250 nan 0.000 0.457 209 D N 0.130 120.595 120.400 0.108 0.000 2.378 209 D HA 0.115 4.755 4.640 0.000 0.000 0.265 209 D C 0.591 176.987 176.300 0.159 0.000 1.229 209 D CA -0.145 53.934 54.000 0.131 0.000 0.914 209 D CB 0.609 41.494 40.800 0.142 0.000 1.140 209 D HN -0.077 nan 8.370 nan 0.000 0.516 210 L N 2.078 123.391 121.223 0.151 0.000 2.201 210 L HA -0.065 4.275 4.340 0.000 0.000 0.212 210 L C 2.138 179.143 176.870 0.224 0.000 1.105 210 L CA 0.570 55.516 54.840 0.177 0.000 0.775 210 L CB -0.358 41.772 42.059 0.117 0.000 0.913 210 L HN 0.335 nan 8.230 nan 0.000 0.440 211 F N 1.173 121.184 119.950 0.102 0.000 2.161 211 F HA -0.207 4.320 4.527 0.000 0.000 0.300 211 F C 2.624 178.484 175.800 0.100 0.000 1.089 211 F CA 1.572 59.637 58.000 0.108 0.000 1.282 211 F CB -0.114 38.936 39.000 0.084 0.000 1.010 211 F HN -0.104 nan 8.300 nan 0.000 0.485 212 R N -0.555 119.996 120.500 0.084 0.000 2.100 212 R HA -0.027 4.313 4.340 0.000 0.000 0.220 212 R C 2.199 178.514 176.300 0.025 0.000 1.091 212 R CA 1.239 57.335 56.100 -0.007 0.000 0.986 212 R CB -0.723 29.642 30.300 0.108 0.000 0.888 212 R HN 0.224 nan 8.270 nan 0.000 0.444 213 V N 1.891 121.867 119.914 0.104 0.000 2.287 213 V HA -0.261 3.859 4.120 0.000 0.000 0.248 213 V C 2.287 178.446 176.094 0.109 0.000 1.053 213 V CA 1.791 64.183 62.300 0.154 0.000 1.027 213 V CB -0.390 31.503 31.823 0.116 0.000 0.646 213 V HN 0.278 nan 8.190 nan 0.000 0.447 214 I N -0.487 120.101 120.570 0.030 0.000 2.335 214 I HA -0.268 3.902 4.170 0.000 0.000 0.251 214 I C 2.300 178.367 176.117 -0.084 0.000 1.129 214 I CA 1.594 62.866 61.300 -0.046 0.000 1.402 214 I CB -0.385 37.566 38.000 -0.081 0.000 1.069 214 I HN 0.283 nan 8.210 nan 0.000 0.424 215 K N 0.483 120.809 120.400 -0.124 0.000 2.459 215 K HA 0.087 4.407 4.320 0.000 0.000 0.193 215 K C 1.257 177.818 176.600 -0.065 0.000 1.030 215 K CA 0.691 56.898 56.287 -0.134 0.000 1.026 215 K CB 0.246 32.612 32.500 -0.223 0.000 0.809 215 K HN 0.500 nan 8.250 nan 0.000 0.504 216 G N 2.263 111.069 108.800 0.010 0.000 2.176 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 216 G C -0.320 174.471 174.900 -0.182 0.000 0.986 216 G CA 0.086 45.174 45.100 -0.019 0.000 0.643 216 G HN 0.380 nan 8.290 nan 0.000 0.522 217 D N 1.165 121.524 120.400 -0.068 0.000 2.522 217 D HA 0.517 5.157 4.640 0.000 0.000 0.218 217 D C 0.487 176.791 176.300 0.007 0.000 1.149 217 D CA -0.190 53.761 54.000 -0.082 0.000 0.981 217 D CB -0.522 40.260 40.800 -0.030 0.000 1.041 217 D HN 0.793 nan 8.370 nan 0.000 0.518 218 H N -0.974 118.097 119.070 0.001 0.000 2.948 218 H HA 0.437 4.993 4.556 0.000 0.000 0.315 218 H C -0.892 174.440 175.328 0.007 0.000 1.360 218 H CA -1.083 54.974 56.048 0.014 0.000 1.125 218 H CB 0.364 30.139 29.762 0.021 0.000 1.844 218 H HN 0.000 nan 8.280 nan 0.000 0.529 219 N N -0.549 118.270 118.700 0.198 0.000 2.321 219 N HA 0.289 5.029 4.740 0.000 0.000 0.242 219 N C 0.207 175.822 175.510 0.175 0.000 1.141 219 N CA 0.026 53.146 53.050 0.116 0.000 0.864 219 N CB 1.096 39.627 38.487 0.074 0.000 1.100 219 N HN 0.720 nan 8.380 nan 0.000 0.510 220 G N -0.575 108.469 108.800 0.406 0.000 2.606 220 G HA2 0.342 4.302 3.960 0.000 0.000 0.262 220 G HA3 0.342 4.302 3.960 0.000 0.000 0.262 220 G C -0.377 174.635 174.900 0.185 0.000 1.394 220 G CA -0.201 45.021 45.100 0.203 0.000 1.044 220 G HN -0.004 nan 8.290 nan 0.000 0.553 221 T N 0.238 114.841 114.554 0.082 0.000 2.824 221 T HA 0.573 4.923 4.350 0.000 0.000 0.280 221 T C -0.483 174.262 174.700 0.074 0.000 0.995 221 T CA -0.065 62.070 62.100 0.058 0.000 1.009 221 T CB 1.524 70.394 68.868 0.004 0.000 0.955 221 T HN 0.344 nan 8.240 nan 0.000 0.452 222 T N 3.475 118.078 114.554 0.081 0.000 2.791 222 T HA 0.551 4.901 4.350 0.000 0.000 0.288 222 T C -0.383 174.325 174.700 0.014 0.000 0.999 222 T CA -0.453 61.684 62.100 0.061 0.000 0.952 222 T CB 0.228 69.149 68.868 0.087 0.000 0.938 222 T HN 0.300 nan 8.240 nan 0.000 0.444 223 I N 4.196 124.764 120.570 -0.004 0.000 2.378 223 I HA 0.488 4.658 4.170 0.000 0.000 0.291 223 I C 0.159 176.264 176.117 -0.019 0.000 0.992 223 I CA -0.380 60.913 61.300 -0.012 0.000 1.154 223 I CB 1.227 39.217 38.000 -0.016 0.000 1.315 223 I HN 0.697 nan 8.210 nan 0.000 0.448 224 E N 5.933 126.122 120.200 -0.019 0.000 2.388 224 E HA 0.590 4.940 4.350 0.000 0.000 0.280 224 E C -3.061 173.526 176.600 -0.021 0.000 1.019 224 E CA -1.937 54.449 56.400 -0.024 0.000 0.806 224 E CB 1.468 31.153 29.700 -0.025 0.000 1.246 224 E HN 0.106 nan 8.360 nan 0.000 0.443 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 225 P CB 0.000 31.686 31.700 -0.023 0.000 0.726