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 3ps7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 2.332 122.914 120.570 0.020 0.000 2.330 2 I HA 0.771 4.938 4.170 -0.005 0.000 0.286 2 I C -0.259 175.901 176.117 0.072 0.000 1.025 2 I CA -0.225 61.081 61.300 0.009 0.000 1.197 2 I CB 0.553 38.559 38.000 0.010 0.000 1.358 2 I HN 0.783 nan 8.210 nan 0.000 0.467 3 A N 4.409 127.234 122.820 0.009 0.000 2.511 3 A HA 0.879 5.196 4.320 -0.005 0.000 0.293 3 A C -0.058 177.518 177.584 -0.012 0.000 1.098 3 A CA -0.053 52.027 52.037 0.071 0.000 0.643 3 A CB 0.637 19.685 19.000 0.081 0.000 1.302 3 A HN 1.046 nan 8.150 nan 0.000 0.446 4 G N -0.307 108.504 108.800 0.018 0.000 2.562 4 G HA2 0.174 4.131 3.960 -0.005 0.000 0.250 4 G HA3 0.174 4.131 3.960 -0.005 0.000 0.250 4 G C 0.585 175.456 174.900 -0.048 0.000 1.269 4 G CA 0.711 45.805 45.100 -0.011 0.000 0.919 4 G HN 2.304 nan 8.290 nan 0.000 0.574 5 S N 0.450 116.119 115.700 -0.051 0.000 2.430 5 S HA 0.593 5.060 4.470 -0.005 0.000 0.282 5 S C 0.399 174.932 174.600 -0.110 0.000 1.186 5 S CA 0.144 58.304 58.200 -0.066 0.000 1.060 5 S CB -0.510 62.664 63.200 -0.042 0.000 0.966 5 S HN 0.520 nan 8.310 nan 0.000 0.501 6 M N 5.311 124.823 119.600 -0.146 0.000 2.181 6 M HA 0.365 4.842 4.480 -0.005 0.000 0.323 6 M C -0.509 175.678 176.300 -0.188 0.000 1.004 6 M CA -0.763 54.422 55.300 -0.191 0.000 0.941 6 M CB 1.965 34.410 32.600 -0.258 0.000 1.579 6 M HN 0.407 nan 8.290 nan 0.000 0.427 7 V N 3.415 123.185 119.914 -0.241 0.000 2.530 7 V HA 0.572 4.689 4.120 -0.005 0.000 0.282 7 V C 0.062 176.031 176.094 -0.208 0.000 1.048 7 V CA -0.187 61.953 62.300 -0.266 0.000 0.997 7 V CB 1.120 32.596 31.823 -0.578 0.000 0.987 7 V HN 0.926 nan 8.190 nan 0.000 0.477 8 A N 7.737 130.474 122.820 -0.138 0.000 2.527 8 A HA 0.512 4.829 4.320 -0.005 0.000 0.313 8 A C -0.358 177.177 177.584 -0.080 0.000 1.410 8 A CA -0.444 51.528 52.037 -0.108 0.000 1.060 8 A CB -0.137 18.817 19.000 -0.078 0.000 1.137 8 A HN 0.912 nan 8.150 nan 0.000 0.542 9 L N 3.819 124.986 121.223 -0.094 0.000 2.453 9 L HA 0.271 4.608 4.340 -0.005 0.000 0.272 9 L C 0.616 177.463 176.870 -0.037 0.000 1.182 9 L CA 0.527 55.333 54.840 -0.056 0.000 0.858 9 L CB 0.955 42.980 42.059 -0.058 0.000 1.120 9 L HN 0.642 nan 8.230 nan 0.000 0.474 10 V N 1.849 121.750 119.914 -0.021 0.000 2.834 10 V HA 0.620 4.737 4.120 -0.005 0.000 0.301 10 V C 0.229 176.248 176.094 -0.126 0.000 1.066 10 V CA 0.020 62.285 62.300 -0.058 0.000 1.052 10 V CB 1.128 32.928 31.823 -0.039 0.000 1.021 10 V HN 0.962 nan 8.190 nan 0.000 0.480 11 T N 2.551 116.963 114.554 -0.237 0.000 2.842 11 T HA 0.547 4.894 4.350 -0.005 0.000 0.308 11 T C -2.255 171.959 174.700 -0.810 0.000 1.041 11 T CA -1.922 59.944 62.100 -0.390 0.000 0.964 11 T CB 1.207 69.894 68.868 -0.301 0.000 0.972 11 T HN 0.845 nan 8.240 nan 0.000 0.460 12 P HA 0.289 nan 4.420 nan 0.000 0.269 12 P C -1.154 175.715 177.300 -0.719 0.000 1.209 12 P CA -0.278 62.485 63.100 -0.563 0.000 0.776 12 P CB 0.316 31.852 31.700 -0.272 0.000 0.876 13 F N 0.951 120.838 119.950 -0.106 0.000 2.556 13 F HA 0.243 4.767 4.527 -0.005 0.000 0.314 13 F C 0.722 176.436 175.800 -0.142 0.000 1.106 13 F CA -0.954 56.965 58.000 -0.135 0.000 0.911 13 F CB 0.984 39.922 39.000 -0.104 0.000 1.190 13 F HN 0.249 nan 8.300 nan 0.000 0.448 14 D N 1.333 121.761 120.400 0.046 0.000 2.384 14 D HA 0.281 4.918 4.640 -0.005 0.000 0.244 14 D C 1.228 177.489 176.300 -0.064 0.000 1.251 14 D CA -0.114 53.866 54.000 -0.033 0.000 0.961 14 D CB 0.564 41.341 40.800 -0.038 0.000 1.116 14 D HN 0.589 nan 8.370 nan 0.000 0.484 15 A N 0.098 122.853 122.820 -0.108 0.000 1.958 15 A HA -0.304 4.013 4.320 -0.005 0.000 0.221 15 A C 2.072 179.589 177.584 -0.112 0.000 1.178 15 A CA 2.392 54.343 52.037 -0.142 0.000 0.642 15 A CB -0.925 17.995 19.000 -0.133 0.000 0.816 15 A HN 0.604 nan 8.150 nan 0.000 0.453 16 Q N -2.383 117.369 119.800 -0.080 0.000 2.432 16 Q HA 0.284 4.621 4.340 -0.005 0.000 0.205 16 Q C 1.166 177.114 176.000 -0.087 0.000 0.945 16 Q CA 1.327 57.085 55.803 -0.074 0.000 0.924 16 Q CB 0.243 28.950 28.738 -0.053 0.000 1.016 16 Q HN 0.919 nan 8.270 nan 0.000 0.503 17 G N -0.888 107.857 108.800 -0.092 0.000 2.367 17 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.181 17 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.181 17 G C 0.054 174.866 174.900 -0.147 0.000 1.000 17 G CA -0.276 44.727 45.100 -0.162 0.000 0.693 17 G HN 0.208 nan 8.290 nan 0.000 0.480 18 R N -0.512 119.961 120.500 -0.045 0.000 2.652 18 R HA 0.669 5.006 4.340 -0.005 0.000 0.271 18 R C -0.110 176.215 176.300 0.041 0.000 1.129 18 R CA -0.541 55.553 56.100 -0.011 0.000 1.200 18 R CB 0.475 30.768 30.300 -0.011 0.000 1.146 18 R HN 0.099 nan 8.270 nan 0.000 0.581 19 L N 1.058 122.227 121.223 -0.090 0.000 2.305 19 L HA 0.106 4.443 4.340 -0.005 0.000 0.281 19 L C -0.204 176.324 176.870 -0.569 0.000 1.085 19 L CA 0.304 54.926 54.840 -0.362 0.000 0.813 19 L CB 1.032 42.625 42.059 -0.777 0.000 1.157 19 L HN 0.425 nan 8.230 nan 0.000 0.436 20 D N 2.625 122.749 120.400 -0.460 0.000 2.456 20 D HA 0.048 4.685 4.640 -0.005 0.000 0.219 20 D C 0.403 176.517 176.300 -0.310 0.000 1.126 20 D CA -0.225 53.596 54.000 -0.299 0.000 0.890 20 D CB 0.441 41.146 40.800 -0.159 0.000 1.025 20 D HN 0.414 nan 8.370 nan 0.000 0.511 21 W N 2.202 123.506 121.300 0.007 0.000 2.402 21 W HA -0.078 4.578 4.660 -0.005 0.000 0.286 21 W C 1.746 178.264 176.519 -0.003 0.000 1.221 21 W CA -0.161 57.185 57.345 0.002 0.000 1.257 21 W CB 0.135 29.600 29.460 0.009 0.000 1.120 21 W HN 0.320 nan 8.180 nan 0.000 0.551 22 D N 0.180 120.688 120.400 0.182 0.000 2.103 22 D HA -0.188 4.449 4.640 -0.005 0.000 0.190 22 D C 2.192 178.526 176.300 0.058 0.000 0.997 22 D CA 2.117 56.177 54.000 0.100 0.000 0.833 22 D CB -0.836 39.999 40.800 0.059 0.000 0.961 22 D HN -0.056 nan 8.370 nan 0.000 0.447 23 S N 0.093 115.801 115.700 0.013 0.000 2.382 23 S HA -0.129 4.338 4.470 -0.005 0.000 0.228 23 S C 1.834 176.432 174.600 -0.002 0.000 1.027 23 S CA 0.374 58.564 58.200 -0.018 0.000 0.991 23 S CB -0.297 62.870 63.200 -0.056 0.000 0.823 23 S HN 0.174 nan 8.310 nan 0.000 0.469 24 L N 2.007 123.235 121.223 0.009 0.000 2.083 24 L HA -0.016 4.321 4.340 -0.005 0.000 0.209 24 L C 2.323 179.246 176.870 0.087 0.000 1.083 24 L CA 1.806 56.671 54.840 0.042 0.000 0.752 24 L CB -1.018 41.091 42.059 0.083 0.000 0.899 24 L HN 0.246 nan 8.230 nan 0.000 0.433 25 A N -0.902 121.980 122.820 0.103 0.000 1.902 25 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 25 A C 2.425 180.052 177.584 0.071 0.000 1.181 25 A CA 1.871 53.963 52.037 0.091 0.000 0.623 25 A CB -0.510 18.544 19.000 0.089 0.000 0.818 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 K N -0.534 119.896 120.400 0.050 0.000 2.025 26 K HA -0.036 4.281 4.320 -0.005 0.000 0.207 26 K C 1.938 178.578 176.600 0.068 0.000 1.049 26 K CA 1.321 57.628 56.287 0.033 0.000 0.933 26 K CB -0.350 32.141 32.500 -0.016 0.000 0.714 26 K HN 0.491 nan 8.250 nan 0.000 0.438 27 L N 0.503 121.770 121.223 0.073 0.000 1.989 27 L HA -0.240 4.097 4.340 -0.005 0.000 0.211 27 L C 2.377 179.388 176.870 0.235 0.000 1.071 27 L CA 1.141 56.072 54.840 0.152 0.000 0.749 27 L CB -0.629 41.520 42.059 0.149 0.000 0.890 27 L HN 0.020 nan 8.230 nan 0.000 0.431 28 V N -0.156 119.865 119.914 0.179 0.000 2.255 28 V HA -0.345 3.772 4.120 -0.005 0.000 0.247 28 V C 2.133 178.307 176.094 0.135 0.000 1.051 28 V CA 2.199 64.595 62.300 0.161 0.000 1.018 28 V CB -0.582 31.302 31.823 0.102 0.000 0.641 28 V HN 0.423 nan 8.190 nan 0.000 0.445 29 D N -0.702 119.765 120.400 0.112 0.000 2.133 29 D HA -0.207 4.430 4.640 -0.005 0.000 0.195 29 D C 1.833 178.198 176.300 0.108 0.000 0.997 29 D CA 1.363 55.417 54.000 0.090 0.000 0.840 29 D CB -0.292 40.554 40.800 0.077 0.000 0.947 29 D HN 0.426 nan 8.370 nan 0.000 0.452 30 F N 0.612 120.526 119.950 -0.060 0.000 2.095 30 F HA -0.175 4.349 4.527 -0.005 0.000 0.298 30 F C 2.175 177.883 175.800 -0.153 0.000 1.104 30 F CA 1.854 59.768 58.000 -0.143 0.000 1.232 30 F CB -0.688 38.164 39.000 -0.246 0.000 0.987 30 F HN 0.119 nan 8.300 nan 0.000 0.475 31 H N -0.807 118.140 119.070 -0.205 0.000 2.395 31 H HA -0.057 4.497 4.556 -0.005 0.000 0.299 31 H C 2.087 177.300 175.328 -0.192 0.000 1.070 31 H CA 1.353 57.213 56.048 -0.314 0.000 1.356 31 H CB -0.300 29.370 29.762 -0.154 0.000 1.401 31 H HN 0.331 nan 8.280 nan 0.000 0.524 32 L N 0.875 122.113 121.223 0.026 0.000 2.127 32 L HA -0.231 4.106 4.340 -0.005 0.000 0.211 32 L C 2.410 179.263 176.870 -0.028 0.000 1.089 32 L CA 1.565 56.408 54.840 0.005 0.000 0.757 32 L CB -0.228 41.846 42.059 0.024 0.000 0.899 32 L HN 0.381 nan 8.230 nan 0.000 0.434 33 Q N -1.119 118.648 119.800 -0.054 0.000 2.107 33 Q HA -0.163 4.174 4.340 -0.005 0.000 0.195 33 Q C 1.163 177.105 176.000 -0.097 0.000 0.964 33 Q CA 1.440 57.210 55.803 -0.055 0.000 0.833 33 Q CB -0.127 28.597 28.738 -0.023 0.000 0.910 33 Q HN 0.387 nan 8.270 nan 0.000 0.465 34 D N -0.366 119.913 120.400 -0.201 0.000 2.371 34 D HA 0.121 4.758 4.640 -0.005 0.000 0.234 34 D C 0.400 176.614 176.300 -0.144 0.000 1.049 34 D CA 1.154 55.027 54.000 -0.212 0.000 0.907 34 D CB 0.192 40.757 40.800 -0.392 0.000 0.891 34 D HN 0.624 nan 8.370 nan 0.000 0.531 35 G N -0.686 108.052 108.800 -0.103 0.000 2.163 35 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.213 35 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.213 35 G C 0.601 175.466 174.900 -0.057 0.000 0.991 35 G CA -0.007 45.053 45.100 -0.066 0.000 0.653 35 G HN 0.296 nan 8.290 nan 0.000 0.518 36 T N 0.326 114.846 114.554 -0.057 0.000 2.937 36 T HA 0.229 4.576 4.350 -0.005 0.000 0.316 36 T C 1.400 176.062 174.700 -0.063 0.000 1.079 36 T CA 1.023 63.087 62.100 -0.059 0.000 1.131 36 T CB 0.631 69.457 68.868 -0.070 0.000 1.000 36 T HN 0.403 nan 8.240 nan 0.000 0.549 37 N N 0.404 119.058 118.700 -0.077 0.000 2.325 37 N HA 0.431 5.168 4.740 -0.005 0.000 0.182 37 N C 0.187 175.646 175.510 -0.085 0.000 1.088 37 N CA -0.078 52.929 53.050 -0.070 0.000 0.879 37 N CB 0.429 38.877 38.487 -0.065 0.000 0.983 37 N HN 0.714 nan 8.380 nan 0.000 0.471 38 A N 0.240 122.992 122.820 -0.113 0.000 2.544 38 A HA 0.607 4.924 4.320 -0.005 0.000 0.291 38 A C -2.002 175.489 177.584 -0.156 0.000 1.055 38 A CA -0.617 51.345 52.037 -0.124 0.000 0.651 38 A CB 0.790 19.702 19.000 -0.147 0.000 1.296 38 A HN 0.001 nan 8.150 nan 0.000 0.431 39 I N 0.723 121.210 120.570 -0.139 0.000 2.512 39 I HA 0.378 4.545 4.170 -0.005 0.000 0.287 39 I C -0.915 175.125 176.117 -0.129 0.000 1.069 39 I CA -0.865 60.346 61.300 -0.150 0.000 1.056 39 I CB 2.166 40.101 38.000 -0.108 0.000 1.229 39 I HN 0.316 nan 8.210 nan 0.000 0.429 40 V N 6.153 125.981 119.914 -0.144 0.000 2.284 40 V HA 0.412 4.529 4.120 -0.005 0.000 0.260 40 V C 0.724 176.764 176.094 -0.090 0.000 1.084 40 V CA -0.335 61.894 62.300 -0.119 0.000 0.894 40 V CB 0.765 32.501 31.823 -0.145 0.000 1.119 40 V HN 0.798 nan 8.190 nan 0.000 0.484 41 A N 3.806 126.585 122.820 -0.068 0.000 2.340 41 A HA 0.625 4.942 4.320 -0.005 0.000 0.268 41 A C 0.737 178.277 177.584 -0.073 0.000 1.100 41 A CA -0.303 51.696 52.037 -0.062 0.000 0.803 41 A CB 0.720 19.694 19.000 -0.044 0.000 1.043 41 A HN 1.456 nan 8.150 nan 0.000 0.488 42 V N 1.094 120.954 119.914 -0.090 0.000 5.820 42 V HA -0.229 3.888 4.120 -0.005 0.000 0.300 42 V C 1.027 177.106 176.094 -0.025 0.000 0.585 42 V CA 1.058 63.288 62.300 -0.118 0.000 0.629 42 V CB -2.386 29.219 31.823 -0.363 0.000 0.291 42 V HN 1.568 nan 8.190 nan 0.000 0.887 43 G N -0.053 108.750 108.800 0.005 0.000 2.857 43 G HA2 0.513 4.470 3.960 -0.005 0.000 0.217 43 G HA3 0.513 4.470 3.960 -0.005 0.000 0.217 43 G C 0.845 175.797 174.900 0.087 0.000 1.357 43 G CA 0.437 45.570 45.100 0.056 0.000 1.033 43 G HN 0.334 nan 8.290 nan 0.000 0.571 44 T N 0.368 115.000 114.554 0.130 0.000 2.708 44 T HA -0.110 4.237 4.350 -0.005 0.000 0.266 44 T C 2.581 177.333 174.700 0.087 0.000 1.037 44 T CA 2.106 64.285 62.100 0.131 0.000 1.146 44 T CB -0.491 68.498 68.868 0.202 0.000 0.865 44 T HN 0.392 nan 8.240 nan 0.000 0.435 45 T N 1.193 115.787 114.554 0.066 0.000 2.867 45 T HA -0.002 4.345 4.350 -0.005 0.000 0.268 45 T C 2.162 176.875 174.700 0.021 0.000 1.057 45 T CA 1.128 63.251 62.100 0.038 0.000 1.136 45 T CB -0.639 68.239 68.868 0.017 0.000 0.874 45 T HN 0.519 nan 8.240 nan 0.000 0.466 46 G N 0.401 109.209 108.800 0.014 0.000 2.708 46 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.210 46 G HA3 -0.030 3.927 3.960 -0.005 0.000 0.210 46 G C 0.351 175.271 174.900 0.034 0.000 1.141 46 G CA 0.464 45.559 45.100 -0.009 0.000 0.788 46 G HN 0.620 nan 8.290 nan 0.000 0.531 47 E N -0.236 120.010 120.200 0.076 0.000 2.416 47 E HA -0.279 4.068 4.350 -0.005 0.000 0.249 47 E C 1.833 178.521 176.600 0.146 0.000 1.124 47 E CA 0.366 56.845 56.400 0.132 0.000 0.732 47 E CB -1.306 28.529 29.700 0.226 0.000 1.286 47 E HN 0.577 nan 8.360 nan 0.000 0.394 48 S N -0.964 114.807 115.700 0.118 0.000 2.374 48 S HA -0.255 4.212 4.470 -0.005 0.000 0.227 48 S C 2.181 176.870 174.600 0.148 0.000 1.037 48 S CA 1.373 59.664 58.200 0.151 0.000 1.024 48 S CB -0.395 62.913 63.200 0.180 0.000 0.861 48 S HN 0.645 nan 8.310 nan 0.000 0.456 49 A N 2.363 125.241 122.820 0.096 0.000 1.909 49 A HA -0.204 4.113 4.320 -0.005 0.000 0.221 49 A C 2.461 180.087 177.584 0.070 0.000 1.223 49 A CA 2.796 54.872 52.037 0.065 0.000 0.658 49 A CB -1.992 17.017 19.000 0.014 0.000 0.831 49 A HN 0.965 nan 8.150 nan 0.000 0.462 50 T N -2.339 112.255 114.554 0.067 0.000 3.272 50 T HA 0.553 4.900 4.350 -0.005 0.000 0.250 50 T C 0.300 175.025 174.700 0.041 0.000 1.082 50 T CA -0.246 61.871 62.100 0.029 0.000 0.968 50 T CB -0.532 68.324 68.868 -0.020 0.000 1.015 50 T HN 0.249 nan 8.240 nan 0.000 0.563 51 L N 1.202 122.491 121.223 0.109 0.000 2.379 51 L HA 0.501 4.838 4.340 -0.005 0.000 0.269 51 L C 0.543 177.489 176.870 0.125 0.000 1.084 51 L CA -1.061 53.862 54.840 0.140 0.000 0.802 51 L CB 0.863 43.048 42.059 0.211 0.000 1.175 51 L HN 0.152 nan 8.230 nan 0.000 0.448 52 D N 0.188 120.660 120.400 0.119 0.000 2.354 52 D HA 0.104 4.741 4.640 -0.005 0.000 0.247 52 D C 0.835 177.217 176.300 0.135 0.000 1.138 52 D CA -0.330 53.731 54.000 0.101 0.000 0.958 52 D CB 2.024 42.878 40.800 0.091 0.000 1.144 52 D HN 0.189 nan 8.370 nan 0.000 0.458 53 V N 1.891 121.861 119.914 0.094 0.000 2.453 53 V HA -0.137 3.980 4.120 -0.005 0.000 0.247 53 V C 2.266 178.437 176.094 0.129 0.000 1.048 53 V CA 1.347 63.695 62.300 0.079 0.000 1.049 53 V CB -0.496 31.346 31.823 0.032 0.000 0.672 53 V HN 0.574 nan 8.190 nan 0.000 0.457 54 E N 0.185 120.455 120.200 0.118 0.000 2.106 54 E HA -0.195 4.152 4.350 -0.005 0.000 0.192 54 E C 2.243 178.952 176.600 0.181 0.000 0.984 54 E CA 1.147 57.624 56.400 0.127 0.000 0.806 54 E CB -0.051 29.711 29.700 0.103 0.000 0.750 54 E HN 0.700 nan 8.360 nan 0.000 0.458 55 E N -0.379 119.941 120.200 0.200 0.000 2.204 55 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 55 E C 1.867 178.622 176.600 0.259 0.000 0.989 55 E CA 0.606 57.152 56.400 0.244 0.000 0.824 55 E CB -0.105 29.713 29.700 0.197 0.000 0.756 55 E HN 0.328 nan 8.360 nan 0.000 0.477 56 H N 0.779 119.933 119.070 0.140 0.000 2.299 56 H HA -0.068 4.486 4.556 -0.004 0.000 0.302 56 H C 2.002 177.403 175.328 0.122 0.000 1.078 56 H CA 1.890 58.012 56.048 0.124 0.000 1.323 56 H CB 0.101 29.922 29.762 0.099 0.000 1.381 56 H HN 0.050 nan 8.280 nan 0.000 0.498 57 I N -0.082 120.663 120.570 0.291 0.000 2.286 57 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 57 I C 2.207 178.406 176.117 0.136 0.000 1.104 57 I CA 1.005 62.418 61.300 0.189 0.000 1.397 57 I CB -0.459 37.625 38.000 0.141 0.000 1.072 57 I HN 0.305 nan 8.210 nan 0.000 0.417 58 Q N 0.496 120.393 119.800 0.162 0.000 2.376 58 Q HA -0.152 4.185 4.340 -0.005 0.000 0.211 58 Q C 2.154 178.260 176.000 0.178 0.000 0.986 58 Q CA 1.244 57.121 55.803 0.124 0.000 0.886 58 Q CB 0.063 28.934 28.738 0.222 0.000 0.927 58 Q HN 0.463 nan 8.270 nan 0.000 0.457 59 V N -1.716 118.354 119.914 0.260 0.000 2.788 59 V HA -0.094 4.023 4.120 -0.005 0.000 0.241 59 V C 1.908 178.080 176.094 0.129 0.000 1.083 59 V CA 0.617 63.088 62.300 0.286 0.000 1.103 59 V CB 0.118 32.070 31.823 0.215 0.000 0.800 59 V HN 0.087 nan 8.190 nan 0.000 0.476 60 V N 0.633 120.590 119.914 0.071 0.000 2.392 60 V HA -0.277 3.840 4.120 -0.005 0.000 0.249 60 V C 2.553 178.672 176.094 0.041 0.000 1.059 60 V CA 2.490 64.813 62.300 0.039 0.000 1.051 60 V CB -0.789 31.060 31.823 0.044 0.000 0.658 60 V HN 0.468 nan 8.190 nan 0.000 0.455 61 R N -0.030 120.495 120.500 0.043 0.000 2.062 61 R HA -0.153 4.184 4.340 -0.005 0.000 0.231 61 R C 2.495 178.795 176.300 -0.000 0.000 1.136 61 R CA 1.443 57.551 56.100 0.014 0.000 0.948 61 R CB -0.288 30.011 30.300 -0.002 0.000 0.845 61 R HN 0.224 nan 8.270 nan 0.000 0.430 62 R N -0.149 120.349 120.500 -0.004 0.000 2.117 62 R HA -0.094 4.243 4.340 -0.005 0.000 0.243 62 R C 1.961 178.283 176.300 0.037 0.000 1.143 62 R CA 1.575 57.670 56.100 -0.008 0.000 0.968 62 R CB -0.631 29.676 30.300 0.011 0.000 0.863 62 R HN 0.175 nan 8.270 nan 0.000 0.444 63 V N -0.885 119.063 119.914 0.056 0.000 2.379 63 V HA -0.160 3.957 4.120 -0.005 0.000 0.245 63 V C 2.282 178.391 176.094 0.025 0.000 1.044 63 V CA 1.461 63.789 62.300 0.047 0.000 1.036 63 V CB -0.413 31.434 31.823 0.040 0.000 0.664 63 V HN 0.080 nan 8.190 nan 0.000 0.453 64 V N 0.400 120.324 119.914 0.017 0.000 2.282 64 V HA -0.344 3.773 4.120 -0.005 0.000 0.249 64 V C 2.346 178.443 176.094 0.005 0.000 1.057 64 V CA 2.532 64.837 62.300 0.008 0.000 1.032 64 V CB -0.721 31.106 31.823 0.008 0.000 0.645 64 V HN 0.548 nan 8.190 nan 0.000 0.447 65 D N -0.802 119.599 120.400 0.002 0.000 2.133 65 D HA -0.223 4.414 4.640 -0.005 0.000 0.195 65 D C 2.259 178.560 176.300 0.001 0.000 0.997 65 D CA 1.514 55.511 54.000 -0.004 0.000 0.840 65 D CB -0.120 40.670 40.800 -0.016 0.000 0.947 65 D HN 0.492 nan 8.370 nan 0.000 0.452 66 Q N -0.461 119.345 119.800 0.011 0.000 2.389 66 Q HA 0.013 4.350 4.340 -0.005 0.000 0.204 66 Q C 1.560 177.571 176.000 0.018 0.000 0.944 66 Q CA 0.259 56.073 55.803 0.018 0.000 0.908 66 Q CB 0.457 29.216 28.738 0.034 0.000 1.002 66 Q HN 0.129 nan 8.270 nan 0.000 0.493 67 V N 0.420 120.342 119.914 0.014 0.000 3.129 67 V HA -0.076 4.041 4.120 -0.005 0.000 0.259 67 V C 0.520 176.616 176.094 0.004 0.000 1.116 67 V CA 0.784 63.090 62.300 0.009 0.000 1.127 67 V CB -0.145 31.680 31.823 0.004 0.000 0.742 67 V HN 0.377 nan 8.190 nan 0.000 0.474 68 K N -0.091 120.311 120.400 0.003 0.000 3.048 68 K HA -0.249 4.068 4.320 -0.005 0.000 0.274 68 K C 1.012 177.611 176.600 -0.001 0.000 1.098 68 K CA 0.928 57.216 56.287 0.001 0.000 0.807 68 K CB -1.852 30.649 32.500 0.001 0.000 1.217 68 K HN 0.843 nan 8.250 nan 0.000 0.477 69 G N -0.540 108.259 108.800 -0.002 0.000 2.166 69 G HA2 -0.431 3.526 3.960 -0.005 0.000 0.260 69 G HA3 -0.431 3.526 3.960 -0.005 0.000 0.260 69 G C 0.870 175.766 174.900 -0.006 0.000 0.986 69 G CA 0.837 45.934 45.100 -0.004 0.000 0.683 69 G HN 0.479 nan 8.290 nan 0.000 0.527 70 R N -0.976 119.521 120.500 -0.005 0.000 2.189 70 R HA 0.323 4.660 4.340 -0.005 0.000 0.223 70 R C 1.151 177.444 176.300 -0.013 0.000 1.092 70 R CA 1.123 57.218 56.100 -0.007 0.000 0.989 70 R CB 0.213 30.510 30.300 -0.006 0.000 0.876 70 R HN 0.549 nan 8.270 nan 0.000 0.457 71 I N -0.033 120.528 120.570 -0.015 0.000 2.827 71 I HA 0.280 4.447 4.170 -0.005 0.000 0.298 71 I C -2.613 173.487 176.117 -0.028 0.000 1.235 71 I CA -2.873 58.412 61.300 -0.025 0.000 1.021 71 I CB 2.850 40.832 38.000 -0.030 0.000 1.259 71 I HN -0.233 nan 8.210 nan 0.000 0.427 72 P HA 0.195 nan 4.420 nan 0.000 0.275 72 P C -1.260 176.012 177.300 -0.047 0.000 1.228 72 P CA -0.247 62.831 63.100 -0.037 0.000 0.786 72 P CB 0.732 32.406 31.700 -0.044 0.000 0.927 73 V N 4.298 124.191 119.914 -0.035 0.000 2.350 73 V HA 0.287 4.404 4.120 -0.005 0.000 0.285 73 V C 0.115 176.188 176.094 -0.035 0.000 1.014 73 V CA -0.438 61.840 62.300 -0.036 0.000 0.831 73 V CB 0.939 32.752 31.823 -0.017 0.000 1.000 73 V HN 0.349 nan 8.190 nan 0.000 0.433 74 I N 4.469 125.006 120.570 -0.056 0.000 2.331 74 I HA 0.654 4.821 4.170 -0.005 0.000 0.292 74 I C 0.618 176.719 176.117 -0.027 0.000 0.998 74 I CA 0.173 61.445 61.300 -0.047 0.000 1.267 74 I CB 1.590 39.535 38.000 -0.092 0.000 1.386 74 I HN 0.681 nan 8.210 nan 0.000 0.476 75 A N 4.730 127.557 122.820 0.012 0.000 2.317 75 A HA 0.794 5.111 4.320 -0.005 0.000 0.327 75 A C 0.315 177.949 177.584 0.084 0.000 1.178 75 A CA -0.537 51.523 52.037 0.038 0.000 0.817 75 A CB 0.661 19.704 19.000 0.072 0.000 1.189 75 A HN 0.785 nan 8.150 nan 0.000 0.489 76 G N 0.329 109.187 108.800 0.097 0.000 2.403 76 G HA2 0.453 4.410 3.960 -0.005 0.000 0.259 76 G HA3 0.453 4.410 3.960 -0.005 0.000 0.259 76 G C 0.484 175.548 174.900 0.273 0.000 1.244 76 G CA 0.523 45.724 45.100 0.168 0.000 0.849 76 G HN 1.442 nan 8.290 nan 0.000 0.532 77 T N -0.869 113.831 114.554 0.244 0.000 3.684 77 T HA 0.327 4.674 4.350 -0.005 0.000 0.317 77 T C 0.678 175.488 174.700 0.183 0.000 0.922 77 T CA 0.223 62.446 62.100 0.205 0.000 0.999 77 T CB 0.079 69.040 68.868 0.155 0.000 1.204 77 T HN 0.829 nan 8.240 nan 0.000 0.534 78 G N 0.729 109.674 108.800 0.242 0.000 2.390 78 G HA2 0.680 4.637 3.960 -0.005 0.000 0.270 78 G HA3 0.680 4.637 3.960 -0.005 0.000 0.270 78 G C -0.229 174.827 174.900 0.259 0.000 1.211 78 G CA -0.144 45.117 45.100 0.268 0.000 0.842 78 G HN 0.794 nan 8.290 nan 0.000 0.519 79 A N 2.026 124.966 122.820 0.201 0.000 2.485 79 A HA 0.645 4.962 4.320 -0.005 0.000 0.292 79 A C 0.806 178.361 177.584 -0.049 0.000 1.147 79 A CA -0.709 51.413 52.037 0.142 0.000 0.750 79 A CB 1.327 20.367 19.000 0.067 0.000 1.331 79 A HN 0.693 nan 8.150 nan 0.000 0.419 80 N N 0.028 118.522 118.700 -0.343 0.000 2.398 80 N HA 0.019 4.755 4.740 -0.005 0.000 0.188 80 N C 0.184 175.514 175.510 -0.300 0.000 1.122 80 N CA 0.762 53.501 53.050 -0.517 0.000 0.866 80 N CB 0.331 38.274 38.487 -0.908 0.000 0.970 80 N HN 0.404 nan 8.380 nan 0.000 0.462 81 S N -0.880 114.727 115.700 -0.155 0.000 2.549 81 S HA 0.364 4.831 4.470 -0.005 0.000 0.297 81 S C 0.737 175.334 174.600 -0.005 0.000 1.115 81 S CA -0.510 57.637 58.200 -0.089 0.000 1.059 81 S CB 1.252 64.411 63.200 -0.068 0.000 1.046 81 S HN 0.160 nan 8.310 nan 0.000 0.506 82 T N 4.137 118.679 114.554 -0.020 0.000 2.904 82 T HA 0.026 4.373 4.350 -0.005 0.000 0.267 82 T C 1.883 176.470 174.700 -0.189 0.000 1.059 82 T CA 0.855 62.903 62.100 -0.087 0.000 1.137 82 T CB -0.106 68.653 68.868 -0.182 0.000 0.879 82 T HN 0.554 nan 8.240 nan 0.000 0.467 83 R N 1.014 121.434 120.500 -0.132 0.000 2.062 83 R HA -0.055 4.282 4.340 -0.005 0.000 0.229 83 R C 2.395 178.654 176.300 -0.068 0.000 1.128 83 R CA 1.417 57.453 56.100 -0.107 0.000 0.960 83 R CB -0.084 30.174 30.300 -0.070 0.000 0.855 83 R HN 0.571 nan 8.270 nan 0.000 0.432 84 E N 0.227 120.399 120.200 -0.048 0.000 2.285 84 E HA -0.013 4.334 4.350 -0.005 0.000 0.194 84 E C 1.774 178.358 176.600 -0.027 0.000 0.997 84 E CA 0.706 57.086 56.400 -0.032 0.000 0.845 84 E CB 0.009 29.696 29.700 -0.020 0.000 0.782 84 E HN 0.278 nan 8.360 nan 0.000 0.491 85 A N 1.415 124.218 122.820 -0.028 0.000 1.858 85 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 85 A C 2.519 180.083 177.584 -0.033 0.000 1.190 85 A CA 1.268 53.297 52.037 -0.014 0.000 0.617 85 A CB -0.845 18.132 19.000 -0.038 0.000 0.827 85 A HN 0.154 nan 8.150 nan 0.000 0.443 86 V N -0.056 119.816 119.914 -0.070 0.000 2.332 86 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 86 V C 3.061 179.151 176.094 -0.006 0.000 1.055 86 V CA 2.020 64.302 62.300 -0.031 0.000 1.038 86 V CB -1.286 30.523 31.823 -0.025 0.000 0.651 86 V HN 0.641 nan 8.190 nan 0.000 0.450 87 A N -0.140 122.669 122.820 -0.017 0.000 1.851 87 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 87 A C 2.211 179.783 177.584 -0.020 0.000 1.195 87 A CA 2.038 54.066 52.037 -0.014 0.000 0.622 87 A CB -0.669 18.318 19.000 -0.022 0.000 0.831 87 A HN 0.486 nan 8.150 nan 0.000 0.444 88 L N -0.667 120.531 121.223 -0.042 0.000 2.042 88 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 88 L C 2.812 179.682 176.870 -0.002 0.000 1.076 88 L CA 1.843 56.635 54.840 -0.080 0.000 0.749 88 L CB -0.983 41.002 42.059 -0.124 0.000 0.893 88 L HN 0.385 nan 8.230 nan 0.000 0.432 89 T N -1.027 113.544 114.554 0.027 0.000 2.746 89 T HA -0.218 4.129 4.350 -0.005 0.000 0.267 89 T C 1.767 176.496 174.700 0.048 0.000 1.039 89 T CA 1.340 63.473 62.100 0.055 0.000 1.142 89 T CB -0.158 68.743 68.868 0.055 0.000 0.866 89 T HN 0.348 nan 8.240 nan 0.000 0.444 90 E N 0.621 120.841 120.200 0.034 0.000 2.118 90 E HA -0.141 4.206 4.350 -0.005 0.000 0.195 90 E C 2.418 179.040 176.600 0.037 0.000 0.992 90 E CA 1.003 57.422 56.400 0.032 0.000 0.804 90 E CB -0.185 29.529 29.700 0.024 0.000 0.741 90 E HN 0.493 nan 8.360 nan 0.000 0.458 91 A N 1.241 124.084 122.820 0.038 0.000 1.845 91 A HA -0.142 4.175 4.320 -0.005 0.000 0.215 91 A C 2.418 180.050 177.584 0.079 0.000 1.195 91 A CA 1.806 53.876 52.037 0.055 0.000 0.616 91 A CB -0.962 18.069 19.000 0.052 0.000 0.832 91 A HN 0.334 nan 8.150 nan 0.000 0.443 92 A N -0.383 122.498 122.820 0.102 0.000 1.948 92 A HA -0.250 4.067 4.320 -0.005 0.000 0.220 92 A C 2.167 179.792 177.584 0.068 0.000 1.177 92 A CA 2.227 54.327 52.037 0.105 0.000 0.636 92 A CB -0.525 18.546 19.000 0.118 0.000 0.815 92 A HN 0.551 nan 8.150 nan 0.000 0.449 93 K N -0.303 120.131 120.400 0.057 0.000 2.097 93 K HA -0.100 4.217 4.320 -0.005 0.000 0.206 93 K C 2.082 178.703 176.600 0.035 0.000 1.049 93 K CA 1.570 57.882 56.287 0.042 0.000 0.933 93 K CB -0.133 32.389 32.500 0.038 0.000 0.717 93 K HN 0.495 nan 8.250 nan 0.000 0.442 94 S N -0.128 115.594 115.700 0.038 0.000 2.377 94 S HA -0.036 4.431 4.470 -0.005 0.000 0.223 94 S C 1.925 176.544 174.600 0.030 0.000 1.030 94 S CA 0.980 59.198 58.200 0.031 0.000 0.970 94 S CB -0.152 63.066 63.200 0.030 0.000 0.830 94 S HN 0.569 nan 8.310 nan 0.000 0.473 95 G N 0.598 109.423 108.800 0.042 0.000 2.498 95 G HA2 0.239 4.196 3.960 -0.005 0.000 0.219 95 G HA3 0.239 4.196 3.960 -0.005 0.000 0.219 95 G C 0.985 175.901 174.900 0.028 0.000 1.119 95 G CA 0.731 45.854 45.100 0.039 0.000 0.766 95 G HN 0.930 nan 8.290 nan 0.000 0.552 96 G N -1.680 107.136 108.800 0.027 0.000 2.138 96 G HA2 0.204 4.161 3.960 -0.005 0.000 0.193 96 G HA3 0.204 4.161 3.960 -0.005 0.000 0.193 96 G C 0.405 175.317 174.900 0.019 0.000 0.998 96 G CA 0.250 45.361 45.100 0.019 0.000 0.668 96 G HN 1.283 nan 8.290 nan 0.000 0.516 97 A N -0.249 122.587 122.820 0.027 0.000 2.406 97 A HA 0.582 4.899 4.320 -0.005 0.000 0.243 97 A C 0.966 178.561 177.584 0.019 0.000 1.082 97 A CA 0.938 52.989 52.037 0.024 0.000 0.786 97 A CB 0.370 19.393 19.000 0.037 0.000 1.029 97 A HN 0.195 nan 8.150 nan 0.000 0.495 98 D N -0.316 120.090 120.400 0.010 0.000 2.389 98 D HA 0.464 5.101 4.640 -0.005 0.000 0.206 98 D C 0.263 176.570 176.300 0.012 0.000 1.055 98 D CA 1.475 55.480 54.000 0.008 0.000 0.856 98 D CB 0.513 41.312 40.800 -0.002 0.000 0.957 98 D HN 0.855 nan 8.370 nan 0.000 0.509 99 A N -0.835 121.994 122.820 0.015 0.000 2.549 99 A HA 0.555 4.872 4.320 -0.005 0.000 0.291 99 A C -1.559 176.044 177.584 0.032 0.000 1.034 99 A CA -0.827 51.224 52.037 0.023 0.000 0.655 99 A CB 0.581 19.589 19.000 0.013 0.000 1.299 99 A HN 0.113 nan 8.150 nan 0.000 0.427 100 C N 0.146 119.477 119.300 0.051 0.000 2.561 100 C HA 0.789 5.246 4.460 -0.005 0.000 0.319 100 C C -0.557 174.484 174.990 0.084 0.000 1.198 100 C CA -0.506 58.556 59.018 0.073 0.000 1.665 100 C CB 1.091 28.891 27.740 0.099 0.000 2.258 100 C HN 0.911 nan 8.230 nan 0.000 0.493 101 L N 3.209 124.488 121.223 0.093 0.000 2.280 101 L HA 0.740 5.077 4.340 -0.005 0.000 0.287 101 L C -1.200 175.803 176.870 0.222 0.000 1.023 101 L CA -0.006 54.902 54.840 0.113 0.000 0.819 101 L CB 0.601 42.672 42.059 0.020 0.000 1.212 101 L HN 0.539 nan 8.230 nan 0.000 0.420 102 L N 6.041 127.444 121.223 0.300 0.000 2.325 102 L HA 0.526 4.863 4.340 -0.005 0.000 0.281 102 L C -0.088 177.086 176.870 0.508 0.000 1.004 102 L CA -0.389 54.694 54.840 0.405 0.000 0.823 102 L CB 1.679 44.019 42.059 0.468 0.000 1.236 102 L HN 0.352 nan 8.230 nan 0.000 0.415 103 V N 2.670 122.853 119.914 0.449 0.000 2.775 103 V HA 0.333 4.450 4.120 -0.005 0.000 0.299 103 V C 0.608 176.924 176.094 0.369 0.000 1.062 103 V CA -0.246 62.224 62.300 0.283 0.000 1.063 103 V CB 1.725 33.599 31.823 0.085 0.000 0.994 103 V HN 0.955 nan 8.190 nan 0.000 0.483 104 T N 5.512 120.248 114.554 0.303 0.000 2.916 104 T HA 0.269 4.616 4.350 -0.005 0.000 0.303 104 T C -2.530 172.234 174.700 0.106 0.000 1.025 104 T CA -1.213 61.084 62.100 0.327 0.000 1.142 104 T CB 0.663 69.677 68.868 0.242 0.000 0.947 104 T HN 0.620 nan 8.240 nan 0.000 0.544 105 P HA 0.034 nan 4.420 nan 0.000 0.257 105 P C -0.667 176.577 177.300 -0.095 0.000 1.162 105 P CA 0.251 63.205 63.100 -0.244 0.000 0.762 105 P CB -0.324 31.100 31.700 -0.459 0.000 0.753 106 Y N 2.429 122.709 120.300 -0.034 0.000 2.376 106 Y HA 0.435 4.984 4.550 -0.002 0.000 0.325 106 Y C 1.231 177.199 175.900 0.112 0.000 1.199 106 Y CA -1.258 56.855 58.100 0.022 0.000 1.206 106 Y CB 0.448 38.925 38.460 0.027 0.000 1.229 106 Y HN 0.458 nan 8.280 nan 0.000 0.480 107 Y N 1.461 121.812 120.300 0.086 0.000 3.694 107 Y HA -0.400 4.148 4.550 -0.003 0.000 0.400 107 Y C 0.632 176.507 175.900 -0.042 0.000 1.200 107 Y CA 1.956 60.072 58.100 0.027 0.000 2.245 107 Y CB -1.631 36.855 38.460 0.045 0.000 0.883 107 Y HN 0.861 nan 8.280 nan 0.000 0.478 108 N N 0.350 118.904 118.700 -0.244 0.000 2.220 108 N HA 0.116 4.853 4.740 -0.005 0.000 0.195 108 N C -0.112 175.268 175.510 -0.217 0.000 1.123 108 N CA 0.634 53.489 53.050 -0.325 0.000 0.874 108 N CB 0.061 38.398 38.487 -0.250 0.000 0.995 108 N HN 0.437 nan 8.380 nan 0.000 0.498 109 K N 1.063 121.374 120.400 -0.148 0.000 4.405 109 K HA -0.124 4.193 4.320 -0.005 0.000 0.287 109 K C -2.110 174.436 176.600 -0.091 0.000 0.905 109 K CA 0.005 56.233 56.287 -0.098 0.000 0.867 109 K CB -0.837 31.610 32.500 -0.089 0.000 1.652 109 K HN 0.309 nan 8.250 nan 0.000 0.435 110 P HA -0.013 nan 4.420 nan 0.000 0.273 110 P C 0.313 177.594 177.300 -0.031 0.000 1.258 110 P CA -0.101 62.956 63.100 -0.073 0.000 0.802 110 P CB 0.498 32.145 31.700 -0.089 0.000 1.040 111 T N 0.500 115.047 114.554 -0.012 0.000 2.881 111 T HA 0.073 4.420 4.350 -0.005 0.000 0.278 111 T C 1.357 176.080 174.700 0.038 0.000 0.982 111 T CA -0.500 61.605 62.100 0.009 0.000 0.989 111 T CB 0.495 69.371 68.868 0.014 0.000 1.058 111 T HN 0.272 nan 8.240 nan 0.000 0.529 112 Q N 0.795 120.623 119.800 0.047 0.000 2.119 112 Q HA -0.122 4.215 4.340 -0.005 0.000 0.201 112 Q C 2.112 178.183 176.000 0.118 0.000 0.972 112 Q CA 1.310 57.160 55.803 0.078 0.000 0.847 112 Q CB -0.277 28.494 28.738 0.055 0.000 0.903 112 Q HN 0.660 nan 8.270 nan 0.000 0.433 113 E N 0.310 120.565 120.200 0.092 0.000 2.204 113 E HA -0.111 4.236 4.350 -0.005 0.000 0.195 113 E C 1.852 178.556 176.600 0.174 0.000 0.990 113 E CA 1.416 57.893 56.400 0.128 0.000 0.821 113 E CB -0.539 29.205 29.700 0.074 0.000 0.750 113 E HN 0.377 nan 8.360 nan 0.000 0.477 114 G N -0.087 108.778 108.800 0.109 0.000 2.408 114 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.215 114 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.215 114 G C 1.618 176.575 174.900 0.095 0.000 1.156 114 G CA 0.706 45.852 45.100 0.076 0.000 0.793 114 G HN 0.242 nan 8.290 nan 0.000 0.535 115 M N -0.728 118.948 119.600 0.127 0.000 2.080 115 M HA -0.040 4.437 4.480 -0.005 0.000 0.260 115 M C 2.326 178.834 176.300 0.347 0.000 1.068 115 M CA 1.497 56.921 55.300 0.207 0.000 1.109 115 M CB -0.358 32.409 32.600 0.278 0.000 1.342 115 M HN 0.365 nan 8.290 nan 0.000 0.405 116 Y N 1.025 121.455 120.300 0.216 0.000 2.128 116 Y HA -0.306 4.240 4.550 -0.007 0.000 0.284 116 Y C 2.395 178.408 175.900 0.189 0.000 1.154 116 Y CA 1.741 59.965 58.100 0.207 0.000 1.149 116 Y CB -0.294 38.236 38.460 0.116 0.000 0.976 116 Y HN 0.223 nan 8.280 nan 0.000 0.505 117 Q N -0.855 118.977 119.800 0.054 0.000 2.167 117 Q HA -0.220 4.117 4.340 -0.005 0.000 0.202 117 Q C 2.098 178.074 176.000 -0.040 0.000 0.970 117 Q CA 1.806 57.589 55.803 -0.033 0.000 0.855 117 Q CB -0.664 28.135 28.738 0.102 0.000 0.911 117 Q HN 0.709 nan 8.270 nan 0.000 0.438 118 H N 0.241 119.233 119.070 -0.130 0.000 2.256 118 H HA -0.140 4.412 4.556 -0.005 0.000 0.299 118 H C 1.644 176.821 175.328 -0.252 0.000 1.071 118 H CA 1.992 57.884 56.048 -0.259 0.000 1.280 118 H CB -0.385 29.118 29.762 -0.432 0.000 1.370 118 H HN 0.094 nan 8.280 nan 0.000 0.490 119 F N 0.642 120.533 119.950 -0.099 0.000 2.134 119 F HA -0.077 4.448 4.527 -0.003 0.000 0.299 119 F C 2.993 178.697 175.800 -0.160 0.000 1.097 119 F CA 1.524 59.437 58.000 -0.145 0.000 1.264 119 F CB -0.577 38.428 39.000 0.009 0.000 1.001 119 F HN 0.158 nan 8.300 nan 0.000 0.479 120 R N -0.197 120.253 120.500 -0.084 0.000 2.094 120 R HA -0.265 4.072 4.340 -0.005 0.000 0.239 120 R C 2.267 178.539 176.300 -0.047 0.000 1.137 120 R CA 2.263 58.260 56.100 -0.171 0.000 0.943 120 R CB -0.908 29.106 30.300 -0.477 0.000 0.850 120 R HN 0.444 nan 8.270 nan 0.000 0.433 121 H N 0.033 119.008 119.070 -0.157 0.000 2.289 121 H HA -0.120 4.433 4.556 -0.005 0.000 0.296 121 H C 2.170 177.435 175.328 -0.104 0.000 1.091 121 H CA 2.401 58.379 56.048 -0.117 0.000 1.274 121 H CB -0.180 29.507 29.762 -0.124 0.000 1.364 121 H HN 0.247 nan 8.280 nan 0.000 0.490 122 I N 0.718 121.366 120.570 0.131 0.000 2.423 122 I HA -0.268 3.899 4.170 -0.005 0.000 0.254 122 I C 2.606 178.765 176.117 0.071 0.000 1.151 122 I CA 0.911 62.250 61.300 0.065 0.000 1.421 122 I CB -0.348 37.589 38.000 -0.104 0.000 1.079 122 I HN 0.463 nan 8.210 nan 0.000 0.431 123 A N 0.080 122.935 122.820 0.058 0.000 2.072 123 A HA -0.071 4.246 4.320 -0.005 0.000 0.216 123 A C 2.010 179.608 177.584 0.024 0.000 1.156 123 A CA 0.876 52.944 52.037 0.051 0.000 0.701 123 A CB -0.251 18.782 19.000 0.055 0.000 0.816 123 A HN 0.437 nan 8.150 nan 0.000 0.458 124 E N -0.907 119.289 120.200 -0.005 0.000 2.474 124 E HA 0.282 4.629 4.350 -0.005 0.000 0.195 124 E C 1.397 177.968 176.600 -0.048 0.000 1.039 124 E CA 0.400 56.776 56.400 -0.040 0.000 0.881 124 E CB 0.303 29.950 29.700 -0.087 0.000 0.970 124 E HN 0.565 nan 8.360 nan 0.000 0.486 125 A N 0.518 123.332 122.820 -0.011 0.000 2.167 125 A HA 0.196 4.513 4.320 -0.005 0.000 0.208 125 A C 0.579 178.178 177.584 0.025 0.000 1.198 125 A CA 0.122 52.162 52.037 0.005 0.000 0.863 125 A CB 0.929 19.971 19.000 0.070 0.000 0.904 125 A HN 0.036 nan 8.150 nan 0.000 0.484 126 V N 0.648 120.581 119.914 0.032 0.000 2.462 126 V HA 0.573 4.690 4.120 -0.005 0.000 0.288 126 V C 0.029 176.143 176.094 0.033 0.000 1.020 126 V CA -0.722 61.599 62.300 0.033 0.000 0.857 126 V CB 0.914 32.762 31.823 0.042 0.000 1.013 126 V HN 0.414 nan 8.190 nan 0.000 0.431 127 A N 6.356 129.192 122.820 0.026 0.000 2.545 127 A HA 0.716 5.033 4.320 -0.005 0.000 0.297 127 A C -0.323 177.279 177.584 0.031 0.000 1.340 127 A CA 0.310 52.362 52.037 0.026 0.000 1.016 127 A CB -0.466 18.546 19.000 0.020 0.000 1.122 127 A HN 1.065 nan 8.150 nan 0.000 0.537 128 I N 3.540 124.132 120.570 0.037 0.000 2.739 128 I HA 0.311 4.478 4.170 -0.005 0.000 0.287 128 I C -2.775 173.369 176.117 0.046 0.000 1.558 128 I CA -1.941 59.382 61.300 0.039 0.000 1.050 128 I CB 2.464 40.488 38.000 0.041 0.000 1.432 128 I HN 0.349 nan 8.210 nan 0.000 0.432 129 P HA 0.023 nan 4.420 nan 0.000 0.266 129 P C -1.638 175.696 177.300 0.055 0.000 1.186 129 P CA 0.268 63.395 63.100 0.045 0.000 0.767 129 P CB 0.371 32.092 31.700 0.034 0.000 0.820 130 Q N 1.857 121.696 119.800 0.064 0.000 2.347 130 Q HA 0.593 4.930 4.340 -0.005 0.000 0.271 130 Q C -0.488 175.550 176.000 0.064 0.000 1.064 130 Q CA -0.752 55.099 55.803 0.081 0.000 0.800 130 Q CB 2.308 31.112 28.738 0.109 0.000 1.304 130 Q HN 0.435 nan 8.270 nan 0.000 0.438 131 I N 2.814 123.429 120.570 0.074 0.000 2.382 131 I HA 0.297 4.464 4.170 -0.005 0.000 0.286 131 I C -0.167 176.000 176.117 0.084 0.000 1.002 131 I CA -0.776 60.562 61.300 0.063 0.000 1.135 131 I CB 1.299 39.354 38.000 0.091 0.000 1.288 131 I HN 0.372 nan 8.210 nan 0.000 0.448 132 L N 6.210 127.448 121.223 0.026 0.000 2.453 132 L HA 0.098 4.435 4.340 -0.005 0.000 0.272 132 L C -0.689 176.273 176.870 0.153 0.000 1.182 132 L CA 0.189 55.011 54.840 -0.029 0.000 0.858 132 L CB 0.149 42.112 42.059 -0.159 0.000 1.120 132 L HN 0.471 nan 8.230 nan 0.000 0.474 133 Y N 3.953 124.282 120.300 0.049 0.000 2.331 133 Y HA 0.415 4.963 4.550 -0.004 0.000 0.334 133 Y C -0.742 175.219 175.900 0.103 0.000 0.960 133 Y CA -1.830 56.323 58.100 0.089 0.000 1.130 133 Y CB 1.430 39.961 38.460 0.117 0.000 1.164 133 Y HN 0.558 nan 8.280 nan 0.000 0.458 134 N N 3.838 122.698 118.700 0.268 0.000 2.372 134 N HA 0.623 5.360 4.740 -0.005 0.000 0.291 134 N C -2.003 173.523 175.510 0.027 0.000 1.024 134 N CA -0.379 52.720 53.050 0.082 0.000 0.873 134 N CB 1.764 40.309 38.487 0.096 0.000 1.206 134 N HN 0.476 nan 8.380 nan 0.000 0.486 135 V N 6.132 126.003 119.914 -0.072 0.000 3.063 135 V HA 0.345 4.462 4.120 -0.005 0.000 0.249 135 V C -2.395 173.671 176.094 -0.046 0.000 0.908 135 V CA -1.056 61.207 62.300 -0.062 0.000 0.966 135 V CB 1.748 33.482 31.823 -0.148 0.000 1.015 135 V HN 0.659 nan 8.190 nan 0.000 0.512 136 P HA 0.121 nan 4.420 nan 0.000 0.229 136 P C 1.517 178.819 177.300 0.004 0.000 1.160 136 P CA 1.297 64.399 63.100 0.004 0.000 0.777 136 P CB 0.238 31.945 31.700 0.011 0.000 0.814 137 G N -0.396 108.403 108.800 -0.002 0.000 2.625 137 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.214 137 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.214 137 G C 1.588 176.490 174.900 0.003 0.000 1.132 137 G CA 0.338 45.438 45.100 -0.000 0.000 0.782 137 G HN 0.262 nan 8.290 nan 0.000 0.538 138 R N -1.447 119.049 120.500 -0.006 0.000 2.561 138 R HA 0.049 4.386 4.340 -0.005 0.000 0.213 138 R C 2.263 178.570 176.300 0.011 0.000 0.885 138 R CA 1.006 57.099 56.100 -0.011 0.000 1.002 138 R CB 0.171 30.444 30.300 -0.045 0.000 1.432 138 R HN 0.347 nan 8.270 nan 0.000 0.651 139 T N -2.076 112.493 114.554 0.024 0.000 3.086 139 T HA 0.096 4.443 4.350 -0.005 0.000 0.250 139 T C 0.591 175.347 174.700 0.093 0.000 1.074 139 T CA 0.211 62.370 62.100 0.098 0.000 0.988 139 T CB 0.264 69.180 68.868 0.081 0.000 0.988 139 T HN -0.011 nan 8.240 nan 0.000 0.530 140 S N 0.059 115.794 115.700 0.058 0.000 3.614 140 S HA -0.153 4.314 4.470 -0.005 0.000 0.360 140 S C 0.065 174.683 174.600 0.029 0.000 1.023 140 S CA 0.569 58.796 58.200 0.045 0.000 1.114 140 S CB -2.323 60.912 63.200 0.059 0.000 0.907 140 S HN 0.991 nan 8.310 nan 0.000 0.470 141 C N 1.316 120.632 119.300 0.027 0.000 2.871 141 C HA 0.544 5.001 4.460 -0.005 0.000 0.378 141 C C -1.725 173.282 174.990 0.028 0.000 1.052 141 C CA -0.779 58.252 59.018 0.023 0.000 1.250 141 C CB 1.700 29.454 27.740 0.022 0.000 1.689 141 C HN 0.519 nan 8.230 nan 0.000 0.506 142 D N 4.792 125.209 120.400 0.028 0.000 2.425 142 D HA 0.328 4.965 4.640 -0.005 0.000 0.240 142 D C -0.364 175.963 176.300 0.045 0.000 1.080 142 D CA -0.097 53.923 54.000 0.033 0.000 0.836 142 D CB 1.507 42.321 40.800 0.024 0.000 1.125 142 D HN 0.758 nan 8.370 nan 0.000 0.525 143 M N 5.847 125.483 119.600 0.060 0.000 2.383 143 M HA 0.243 4.720 4.480 -0.005 0.000 0.337 143 M C -0.630 175.702 176.300 0.054 0.000 1.422 143 M CA -0.419 54.926 55.300 0.075 0.000 1.333 143 M CB 0.003 32.662 32.600 0.098 0.000 1.488 143 M HN 0.303 nan 8.290 nan 0.000 0.454 144 L N 6.818 128.067 121.223 0.044 0.000 2.483 144 L HA 0.026 4.363 4.340 -0.005 0.000 0.277 144 L C -1.531 175.353 176.870 0.024 0.000 1.248 144 L CA -1.059 53.798 54.840 0.028 0.000 0.825 144 L CB -0.167 41.904 42.059 0.020 0.000 1.096 144 L HN 0.529 nan 8.230 nan 0.000 0.512 145 P HA -0.114 nan 4.420 nan 0.000 0.220 145 P C 0.830 178.122 177.300 -0.013 0.000 1.148 145 P CA 0.907 64.008 63.100 0.002 0.000 0.803 145 P CB 0.256 31.956 31.700 0.000 0.000 0.782 146 E N -1.084 119.109 120.200 -0.012 0.000 2.072 146 E HA -0.111 4.236 4.350 -0.005 0.000 0.191 146 E C 1.878 178.465 176.600 -0.022 0.000 0.985 146 E CA 1.531 57.916 56.400 -0.025 0.000 0.801 146 E CB -1.593 28.093 29.700 -0.023 0.000 0.750 146 E HN 0.193 nan 8.360 nan 0.000 0.452 147 T N 0.182 114.741 114.554 0.008 0.000 2.962 147 T HA -0.059 4.288 4.350 -0.005 0.000 0.270 147 T C 1.887 176.614 174.700 0.044 0.000 1.088 147 T CA 0.831 62.959 62.100 0.047 0.000 1.127 147 T CB -0.080 68.841 68.868 0.089 0.000 0.883 147 T HN -0.031 nan 8.240 nan 0.000 0.493 148 V N 1.051 120.967 119.914 0.003 0.000 2.407 148 V HA -0.056 4.061 4.120 -0.005 0.000 0.245 148 V C 2.540 178.551 176.094 -0.138 0.000 1.041 148 V CA 1.218 63.496 62.300 -0.037 0.000 1.040 148 V CB -0.421 31.398 31.823 -0.008 0.000 0.671 148 V HN 0.458 nan 8.190 nan 0.000 0.455 149 E N 0.410 120.537 120.200 -0.122 0.000 2.058 149 E HA -0.295 4.052 4.350 -0.005 0.000 0.194 149 E C 2.471 178.976 176.600 -0.158 0.000 0.997 149 E CA 1.677 57.977 56.400 -0.167 0.000 0.801 149 E CB -0.085 29.552 29.700 -0.105 0.000 0.746 149 E HN 0.404 nan 8.360 nan 0.000 0.450 150 R N 0.072 120.523 120.500 -0.083 0.000 2.105 150 R HA -0.120 4.217 4.340 -0.005 0.000 0.239 150 R C 2.427 178.766 176.300 0.065 0.000 1.135 150 R CA 1.100 57.176 56.100 -0.039 0.000 0.967 150 R CB -0.068 30.185 30.300 -0.079 0.000 0.861 150 R HN 0.205 nan 8.270 nan 0.000 0.442 151 L N -0.034 121.229 121.223 0.067 0.000 2.270 151 L HA -0.043 4.294 4.340 -0.005 0.000 0.210 151 L C 2.392 179.220 176.870 -0.069 0.000 1.104 151 L CA 0.882 55.778 54.840 0.094 0.000 0.804 151 L CB -0.175 41.935 42.059 0.086 0.000 0.937 151 L HN 0.293 nan 8.230 nan 0.000 0.450 152 S N -0.011 115.478 115.700 -0.352 0.000 2.465 152 S HA -0.187 4.280 4.470 -0.005 0.000 0.241 152 S C 1.514 175.928 174.600 -0.311 0.000 1.000 152 S CA 0.927 58.627 58.200 -0.833 0.000 0.964 152 S CB -0.301 61.934 63.200 -1.610 0.000 0.763 152 S HN 0.411 nan 8.310 nan 0.000 0.512 153 K N 1.090 121.401 120.400 -0.149 0.000 2.500 153 K HA 0.299 4.616 4.320 -0.005 0.000 0.206 153 K C -0.776 175.839 176.600 0.025 0.000 1.034 153 K CA -0.128 56.131 56.287 -0.047 0.000 1.179 153 K CB 0.613 33.089 32.500 -0.040 0.000 0.884 153 K HN 0.241 nan 8.250 nan 0.000 0.493 154 V N 2.277 122.220 119.914 0.049 0.000 2.370 154 V HA 0.097 4.213 4.120 -0.005 0.000 0.279 154 V C -1.528 174.610 176.094 0.073 0.000 1.029 154 V CA -1.774 60.566 62.300 0.068 0.000 0.870 154 V CB 1.458 33.322 31.823 0.067 0.000 0.984 154 V HN 0.020 nan 8.190 nan 0.000 0.451 155 P HA -0.244 nan 4.420 nan 0.000 0.229 155 P C 0.563 177.901 177.300 0.064 0.000 1.147 155 P CA 2.281 65.414 63.100 0.055 0.000 0.949 155 P CB -0.010 31.713 31.700 0.039 0.000 0.786 156 N N -2.238 116.502 118.700 0.066 0.000 2.467 156 N HA 0.259 4.996 4.740 -0.005 0.000 0.278 156 N C -0.481 175.081 175.510 0.086 0.000 1.306 156 N CA -0.217 52.874 53.050 0.068 0.000 0.905 156 N CB -0.367 38.151 38.487 0.052 0.000 1.236 156 N HN 0.065 nan 8.380 nan 0.000 0.509 157 I N 1.446 122.089 120.570 0.121 0.000 2.328 157 I HA 0.239 4.406 4.170 -0.005 0.000 0.287 157 I C 0.377 176.632 176.117 0.229 0.000 1.012 157 I CA -0.971 60.428 61.300 0.164 0.000 1.195 157 I CB 1.081 39.196 38.000 0.191 0.000 1.350 157 I HN 0.275 nan 8.210 nan 0.000 0.464 158 I N 2.412 123.019 120.570 0.062 0.000 4.018 158 I HA 0.643 4.809 4.170 -0.005 0.000 0.337 158 I C 0.667 176.425 176.117 -0.599 0.000 1.327 158 I CA -0.092 61.152 61.300 -0.094 0.000 1.100 158 I CB 0.328 38.305 38.000 -0.039 0.000 1.025 158 I HN 0.502 nan 8.210 nan 0.000 0.396 159 G N 0.575 108.871 108.800 -0.841 0.000 2.340 159 G HA2 0.569 4.526 3.960 -0.005 0.000 0.299 159 G HA3 0.569 4.526 3.960 -0.005 0.000 0.299 159 G C -2.141 172.409 174.900 -0.583 0.000 1.291 159 G CA -0.455 43.891 45.100 -1.257 0.000 0.841 159 G HN 0.190 nan 8.290 nan 0.000 0.500 160 I N -0.290 120.046 120.570 -0.390 0.000 2.692 160 I HA 0.612 4.779 4.170 -0.005 0.000 0.293 160 I C -0.911 175.241 176.117 0.057 0.000 1.200 160 I CA -0.938 60.341 61.300 -0.034 0.000 1.036 160 I CB 2.172 40.234 38.000 0.103 0.000 1.258 160 I HN 0.506 nan 8.210 nan 0.000 0.421 161 K N 6.298 126.789 120.400 0.153 0.000 2.253 161 K HA 0.302 4.619 4.320 -0.005 0.000 0.277 161 K C -0.852 175.860 176.600 0.187 0.000 1.053 161 K CA -0.417 55.967 56.287 0.162 0.000 0.892 161 K CB 0.858 33.378 32.500 0.033 0.000 1.102 161 K HN 0.441 nan 8.250 nan 0.000 0.469 162 E N 3.469 123.749 120.200 0.132 0.000 2.092 162 E HA 0.228 4.575 4.350 -0.005 0.000 0.271 162 E C -0.321 176.340 176.600 0.101 0.000 0.919 162 E CA -0.141 56.328 56.400 0.114 0.000 0.760 162 E CB 1.762 31.504 29.700 0.070 0.000 1.106 162 E HN 0.792 nan 8.360 nan 0.000 0.408 163 A N 2.650 125.545 122.820 0.126 0.000 2.115 163 A HA -0.055 4.262 4.320 -0.005 0.000 0.211 163 A C 1.866 179.470 177.584 0.033 0.000 1.169 163 A CA 0.982 53.074 52.037 0.092 0.000 0.787 163 A CB -0.290 18.806 19.000 0.160 0.000 0.858 163 A HN 0.616 nan 8.150 nan 0.000 0.474 164 T N -2.464 112.110 114.554 0.032 0.000 2.792 164 T HA -0.030 4.317 4.350 -0.005 0.000 0.268 164 T C 1.757 176.451 174.700 -0.009 0.000 1.059 164 T CA 1.585 63.691 62.100 0.009 0.000 1.136 164 T CB -1.028 67.849 68.868 0.015 0.000 0.846 164 T HN 1.739 nan 8.240 nan 0.000 0.489 165 G N 1.561 110.354 108.800 -0.012 0.000 2.166 165 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.260 165 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.260 165 G C -0.194 174.697 174.900 -0.016 0.000 0.986 165 G CA 0.353 45.437 45.100 -0.026 0.000 0.683 165 G HN 0.858 nan 8.290 nan 0.000 0.527 166 D N 0.187 120.584 120.400 -0.005 0.000 2.412 166 D HA 0.376 5.013 4.640 -0.005 0.000 0.224 166 D C 1.700 178.001 176.300 0.002 0.000 1.093 166 D CA -0.683 53.316 54.000 -0.002 0.000 0.850 166 D CB 0.557 41.358 40.800 0.001 0.000 1.046 166 D HN 0.154 nan 8.370 nan 0.000 0.507 167 L N 3.110 124.333 121.223 0.000 0.000 2.131 167 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 167 L C 2.425 179.298 176.870 0.004 0.000 1.092 167 L CA 0.904 55.746 54.840 0.002 0.000 0.759 167 L CB -0.162 41.898 42.059 0.001 0.000 0.903 167 L HN 0.434 nan 8.230 nan 0.000 0.435 168 Q N -0.047 119.755 119.800 0.003 0.000 2.167 168 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 168 Q C 2.205 178.208 176.000 0.005 0.000 0.970 168 Q CA 1.387 57.192 55.803 0.004 0.000 0.855 168 Q CB -0.061 28.679 28.738 0.003 0.000 0.911 168 Q HN 0.270 nan 8.270 nan 0.000 0.438 169 R N -0.708 119.796 120.500 0.007 0.000 2.066 169 R HA 0.064 4.400 4.340 -0.005 0.000 0.232 169 R C 0.480 176.788 176.300 0.013 0.000 1.131 169 R CA 1.147 57.253 56.100 0.011 0.000 0.955 169 R CB -0.216 30.092 30.300 0.014 0.000 0.851 169 R HN 0.149 nan 8.270 nan 0.000 0.432 170 A N 0.545 123.373 122.820 0.013 0.000 3.135 170 A HA 0.133 4.450 4.320 -0.005 0.000 0.253 170 A C 0.646 178.236 177.584 0.010 0.000 1.638 170 A CA -0.005 52.041 52.037 0.015 0.000 1.295 170 A CB -0.196 18.813 19.000 0.014 0.000 1.106 170 A HN 0.418 nan 8.150 nan 0.000 0.648 171 K N -1.175 119.230 120.400 0.009 0.000 2.532 171 K HA 0.050 4.367 4.320 -0.005 0.000 0.169 171 K C 0.977 177.580 176.600 0.005 0.000 1.870 171 K CA 0.338 56.629 56.287 0.006 0.000 1.217 171 K CB 0.175 32.677 32.500 0.004 0.000 1.863 171 K HN 0.434 nan 8.250 nan 0.000 0.566 172 E N 0.742 120.945 120.200 0.005 0.000 2.190 172 E HA -0.002 4.345 4.350 -0.005 0.000 0.191 172 E C 1.603 178.204 176.600 0.002 0.000 0.978 172 E CA 0.669 57.070 56.400 0.002 0.000 0.839 172 E CB 0.600 30.301 29.700 0.002 0.000 0.787 172 E HN 0.060 nan 8.360 nan 0.000 0.473 173 V N 1.288 121.208 119.914 0.010 0.000 2.283 173 V HA -0.231 3.886 4.120 -0.005 0.000 0.243 173 V C 2.361 178.468 176.094 0.022 0.000 1.039 173 V CA 1.277 63.587 62.300 0.017 0.000 1.016 173 V CB -0.340 31.505 31.823 0.037 0.000 0.650 173 V HN 0.238 nan 8.190 nan 0.000 0.449 174 I N -0.033 120.550 120.570 0.023 0.000 2.194 174 I HA -0.285 3.882 4.170 -0.005 0.000 0.246 174 I C 2.556 178.680 176.117 0.012 0.000 1.093 174 I CA 1.616 62.929 61.300 0.022 0.000 1.355 174 I CB -0.244 37.763 38.000 0.011 0.000 1.046 174 I HN 0.315 nan 8.210 nan 0.000 0.413 175 E N 0.717 120.920 120.200 0.004 0.000 2.038 175 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 175 E C 2.301 178.894 176.600 -0.011 0.000 1.000 175 E CA 1.492 57.890 56.400 -0.003 0.000 0.803 175 E CB -0.049 29.648 29.700 -0.004 0.000 0.750 175 E HN 0.327 nan 8.360 nan 0.000 0.448 176 R N -0.102 120.388 120.500 -0.018 0.000 2.115 176 R HA 0.003 4.340 4.340 -0.005 0.000 0.226 176 R C 0.924 177.188 176.300 -0.059 0.000 1.100 176 R CA 0.863 56.940 56.100 -0.037 0.000 0.980 176 R CB -0.337 29.938 30.300 -0.042 0.000 0.875 176 R HN 0.156 nan 8.270 nan 0.000 0.445 177 V N -1.814 118.068 119.914 -0.053 0.000 3.134 177 V HA 0.603 4.720 4.120 -0.005 0.000 0.313 177 V C 0.903 176.985 176.094 -0.021 0.000 1.069 177 V CA -0.892 61.354 62.300 -0.090 0.000 1.048 177 V CB 1.071 32.827 31.823 -0.111 0.000 1.119 177 V HN 0.146 nan 8.190 nan 0.000 0.461 178 G N 0.602 109.393 108.800 -0.015 0.000 2.583 178 G HA2 0.210 4.167 3.960 -0.005 0.000 0.275 178 G HA3 0.210 4.167 3.960 -0.005 0.000 0.275 178 G C 0.397 175.329 174.900 0.053 0.000 1.342 178 G CA -0.267 44.846 45.100 0.022 0.000 1.030 178 G HN 0.888 nan 8.290 nan 0.000 0.520 179 K N -1.046 119.378 120.400 0.040 0.000 2.361 179 K HA 0.045 4.362 4.320 -0.005 0.000 0.196 179 K C 1.081 177.705 176.600 0.040 0.000 1.039 179 K CA 0.793 57.100 56.287 0.033 0.000 1.001 179 K CB 0.303 32.814 32.500 0.019 0.000 0.795 179 K HN 0.311 nan 8.250 nan 0.000 0.495 180 D N -0.482 119.956 120.400 0.063 0.000 2.367 180 D HA 0.031 4.667 4.640 -0.005 0.000 0.207 180 D C -0.389 175.966 176.300 0.092 0.000 1.034 180 D CA 0.110 54.147 54.000 0.062 0.000 0.861 180 D CB 0.229 41.067 40.800 0.063 0.000 0.943 180 D HN -0.043 nan 8.370 nan 0.000 0.515 181 F N 1.168 121.087 119.950 -0.051 0.000 2.384 181 F HA 0.398 4.921 4.527 -0.005 0.000 0.338 181 F C -0.513 175.208 175.800 -0.131 0.000 1.103 181 F CA -0.796 57.159 58.000 -0.075 0.000 1.157 181 F CB 0.584 39.545 39.000 -0.065 0.000 1.167 181 F HN -0.278 nan 8.300 nan 0.000 0.529 182 L N 6.181 126.979 121.223 -0.708 0.000 2.313 182 L HA 0.547 4.884 4.340 -0.005 0.000 0.283 182 L C -0.974 175.367 176.870 -0.883 0.000 1.013 182 L CA -1.063 53.368 54.840 -0.681 0.000 0.816 182 L CB 1.527 43.156 42.059 -0.717 0.000 1.236 182 L HN 0.223 nan 8.230 nan 0.000 0.419 183 V N 3.151 122.732 119.914 -0.556 0.000 2.383 183 V HA 0.385 4.502 4.120 -0.005 0.000 0.275 183 V C -0.525 175.325 176.094 -0.407 0.000 1.036 183 V CA -0.420 61.646 62.300 -0.390 0.000 0.889 183 V CB 0.765 32.516 31.823 -0.120 0.000 0.985 183 V HN 0.410 nan 8.190 nan 0.000 0.459 184 Y N 1.765 122.025 120.300 -0.067 0.000 2.602 184 Y HA 0.601 5.148 4.550 -0.005 0.000 0.330 184 Y C 0.695 176.570 175.900 -0.042 0.000 1.114 184 Y CA -1.026 57.036 58.100 -0.063 0.000 1.182 184 Y CB 1.674 40.081 38.460 -0.089 0.000 1.305 184 Y HN 0.540 nan 8.280 nan 0.000 0.502 185 S N -0.692 115.090 115.700 0.137 0.000 2.578 185 S HA 0.574 5.040 4.470 -0.005 0.000 0.283 185 S C 0.726 175.345 174.600 0.031 0.000 1.195 185 S CA 0.090 58.324 58.200 0.056 0.000 1.050 185 S CB 0.845 64.057 63.200 0.020 0.000 1.012 185 S HN 0.930 nan 8.310 nan 0.000 0.511 186 G N 2.174 110.990 108.800 0.027 0.000 2.798 186 G HA2 0.132 4.089 3.960 -0.005 0.000 0.200 186 G HA3 0.132 4.089 3.960 -0.005 0.000 0.200 186 G C -0.086 174.810 174.900 -0.007 0.000 1.092 186 G CA -0.137 44.979 45.100 0.027 0.000 0.800 186 G HN 0.680 nan 8.290 nan 0.000 0.566 187 D N 0.593 120.972 120.400 -0.035 0.000 2.343 187 D HA 0.203 4.839 4.640 -0.005 0.000 0.255 187 D C 0.722 176.948 176.300 -0.122 0.000 1.187 187 D CA -0.251 53.687 54.000 -0.103 0.000 0.875 187 D CB 0.931 41.675 40.800 -0.093 0.000 1.136 187 D HN -0.052 nan 8.370 nan 0.000 0.469 188 D N 2.884 123.184 120.400 -0.167 0.000 2.224 188 D HA -0.085 4.552 4.640 -0.005 0.000 0.205 188 D C 1.644 177.668 176.300 -0.460 0.000 0.965 188 D CA 0.581 54.410 54.000 -0.286 0.000 0.852 188 D CB 0.287 40.934 40.800 -0.255 0.000 0.947 188 D HN 0.543 nan 8.370 nan 0.000 0.494 189 A N 0.523 123.174 122.820 -0.282 0.000 1.898 189 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 189 A C 2.192 179.729 177.584 -0.077 0.000 1.181 189 A CA 2.185 54.138 52.037 -0.141 0.000 0.620 189 A CB -0.470 18.495 19.000 -0.059 0.000 0.819 189 A HN 0.321 nan 8.150 nan 0.000 0.442 190 T N -3.638 110.868 114.554 -0.081 0.000 3.054 190 T HA 0.526 4.873 4.350 -0.005 0.000 0.255 190 T C 1.687 176.367 174.700 -0.032 0.000 1.035 190 T CA 0.808 62.885 62.100 -0.038 0.000 0.941 190 T CB 0.209 69.059 68.868 -0.030 0.000 1.026 190 T HN 0.497 nan 8.240 nan 0.000 0.533 191 A N 1.822 124.609 122.820 -0.055 0.000 1.915 191 A HA -0.109 4.208 4.320 -0.005 0.000 0.220 191 A C 2.485 180.066 177.584 -0.005 0.000 1.198 191 A CA 2.001 54.020 52.037 -0.030 0.000 0.647 191 A CB -1.426 17.546 19.000 -0.047 0.000 0.825 191 A HN 0.434 nan 8.150 nan 0.000 0.456 192 V N 0.194 120.110 119.914 0.002 0.000 2.282 192 V HA -0.272 3.845 4.120 -0.005 0.000 0.249 192 V C 2.406 178.508 176.094 0.014 0.000 1.057 192 V CA 2.863 65.174 62.300 0.017 0.000 1.032 192 V CB -0.593 31.248 31.823 0.031 0.000 0.645 192 V HN 0.654 nan 8.190 nan 0.000 0.447 193 E N -0.341 119.865 120.200 0.011 0.000 2.208 193 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 193 E C 2.041 178.645 176.600 0.007 0.000 0.988 193 E CA 1.358 57.763 56.400 0.009 0.000 0.828 193 E CB -0.353 29.352 29.700 0.008 0.000 0.763 193 E HN 0.690 nan 8.360 nan 0.000 0.478 194 L N 0.005 121.231 121.223 0.005 0.000 2.141 194 L HA -0.101 4.236 4.340 -0.005 0.000 0.209 194 L C 2.330 179.204 176.870 0.007 0.000 1.094 194 L CA 1.003 55.847 54.840 0.006 0.000 0.763 194 L CB -0.058 42.006 42.059 0.008 0.000 0.908 194 L HN 0.081 nan 8.230 nan 0.000 0.437 195 M N -1.044 118.563 119.600 0.011 0.000 2.236 195 M HA -0.143 4.334 4.480 -0.005 0.000 0.266 195 M C 2.092 178.398 176.300 0.010 0.000 1.070 195 M CA 1.381 56.689 55.300 0.013 0.000 1.137 195 M CB -0.143 32.469 32.600 0.020 0.000 1.378 195 M HN 0.254 nan 8.290 nan 0.000 0.426 196 L N 0.039 121.267 121.223 0.010 0.000 2.265 196 L HA -0.192 4.145 4.340 -0.005 0.000 0.215 196 L C 2.001 178.874 176.870 0.006 0.000 1.117 196 L CA 0.896 55.741 54.840 0.009 0.000 0.782 196 L CB -0.486 41.579 42.059 0.010 0.000 0.914 196 L HN 0.362 nan 8.230 nan 0.000 0.441 197 L N -0.983 120.243 121.223 0.005 0.000 2.492 197 L HA 0.102 4.439 4.340 -0.005 0.000 0.223 197 L C 1.337 178.207 176.870 0.001 0.000 1.132 197 L CA 0.744 55.586 54.840 0.003 0.000 0.850 197 L CB -0.048 42.014 42.059 0.003 0.000 0.966 197 L HN 0.448 nan 8.230 nan 0.000 0.454 198 G N -0.866 107.934 108.800 -0.001 0.000 2.276 198 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.177 198 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.177 198 G C 0.459 175.350 174.900 -0.016 0.000 1.017 198 G CA -0.469 44.628 45.100 -0.005 0.000 0.750 198 G HN 0.388 nan 8.290 nan 0.000 0.506 199 G N -0.352 108.442 108.800 -0.011 0.000 2.667 199 G HA2 0.466 4.423 3.960 -0.005 0.000 0.250 199 G HA3 0.466 4.423 3.960 -0.005 0.000 0.250 199 G C 0.609 175.502 174.900 -0.011 0.000 1.212 199 G CA 0.052 45.140 45.100 -0.020 0.000 0.874 199 G HN 0.130 nan 8.290 nan 0.000 0.561 200 K N -0.340 120.057 120.400 -0.005 0.000 2.477 200 K HA 0.307 4.624 4.320 -0.005 0.000 0.208 200 K C 0.613 177.332 176.600 0.198 0.000 1.117 200 K CA 0.481 56.800 56.287 0.054 0.000 1.039 200 K CB 1.285 33.770 32.500 -0.026 0.000 0.937 200 K HN 0.836 nan 8.250 nan 0.000 0.570 201 G N 1.103 110.044 108.800 0.236 0.000 2.316 201 G HA2 0.151 4.108 3.960 -0.005 0.000 0.296 201 G HA3 0.151 4.108 3.960 -0.005 0.000 0.296 201 G C -2.055 172.920 174.900 0.125 0.000 1.399 201 G CA -0.808 44.402 45.100 0.183 0.000 0.833 201 G HN 0.014 nan 8.290 nan 0.000 0.565 202 N N -0.540 118.163 118.700 0.006 0.000 2.461 202 N HA 0.517 5.254 4.740 -0.005 0.000 0.284 202 N C -0.803 174.652 175.510 -0.091 0.000 1.049 202 N CA -0.672 52.366 53.050 -0.020 0.000 0.889 202 N CB 1.370 39.846 38.487 -0.018 0.000 1.365 202 N HN 0.450 nan 8.380 nan 0.000 0.499 203 I N 2.165 122.668 120.570 -0.111 0.000 2.227 203 I HA 0.125 4.292 4.170 -0.005 0.000 0.297 203 I C 0.624 176.682 176.117 -0.098 0.000 1.173 203 I CA -0.137 61.065 61.300 -0.163 0.000 1.356 203 I CB 0.056 37.920 38.000 -0.228 0.000 1.485 203 I HN 0.455 nan 8.210 nan 0.000 0.604 204 S N 3.353 119.009 115.700 -0.074 0.000 2.580 204 S HA 0.289 4.756 4.470 -0.005 0.000 0.274 204 S C 1.041 175.647 174.600 0.010 0.000 1.329 204 S CA -0.574 57.615 58.200 -0.019 0.000 1.036 204 S CB 1.384 64.580 63.200 -0.006 0.000 0.919 204 S HN 0.345 nan 8.310 nan 0.000 0.515 205 V N 3.822 123.782 119.914 0.077 0.000 2.690 205 V HA -0.013 4.104 4.120 -0.005 0.000 0.240 205 V C 2.449 178.589 176.094 0.077 0.000 1.078 205 V CA 1.525 63.870 62.300 0.076 0.000 1.102 205 V CB -1.030 30.870 31.823 0.129 0.000 0.800 205 V HN 0.960 nan 8.190 nan 0.000 0.479 206 T N 1.361 115.998 114.554 0.138 0.000 2.737 206 T HA -0.252 4.095 4.350 -0.005 0.000 0.269 206 T C 1.984 176.773 174.700 0.148 0.000 1.040 206 T CA 1.736 63.939 62.100 0.172 0.000 1.142 206 T CB -0.525 68.545 68.868 0.336 0.000 0.861 206 T HN 0.530 nan 8.240 nan 0.000 0.456 207 A N 2.051 124.947 122.820 0.128 0.000 2.148 207 A HA -0.223 4.094 4.320 -0.005 0.000 0.222 207 A C 2.226 179.955 177.584 0.241 0.000 1.161 207 A CA 1.377 53.490 52.037 0.127 0.000 0.662 207 A CB -0.645 18.383 19.000 0.047 0.000 0.799 207 A HN 0.470 nan 8.150 nan 0.000 0.466 208 N N -0.065 118.766 118.700 0.219 0.000 2.120 208 N HA -0.140 4.597 4.740 -0.005 0.000 0.188 208 N C 1.763 177.460 175.510 0.311 0.000 1.024 208 N CA 2.180 55.417 53.050 0.312 0.000 0.852 208 N CB -0.153 38.428 38.487 0.158 0.000 1.003 208 N HN 0.565 nan 8.380 nan 0.000 0.424 209 V N -2.734 117.300 119.914 0.200 0.000 3.307 209 V HA 0.457 4.574 4.120 -0.005 0.000 0.253 209 V C 0.923 177.139 176.094 0.203 0.000 1.149 209 V CA 0.636 63.034 62.300 0.163 0.000 1.112 209 V CB 0.126 31.995 31.823 0.077 0.000 0.777 209 V HN 0.148 nan 8.190 nan 0.000 0.464 210 A N 1.315 124.240 122.820 0.175 0.000 3.355 210 A HA 0.628 4.945 4.320 -0.005 0.000 0.290 210 A C -1.173 176.457 177.584 0.077 0.000 0.973 210 A CA -0.753 51.358 52.037 0.123 0.000 0.933 210 A CB 0.276 19.325 19.000 0.082 0.000 1.138 210 A HN 0.326 nan 8.150 nan 0.000 0.490 211 P HA -0.228 nan 4.420 nan 0.000 0.216 211 P C 1.502 178.774 177.300 -0.046 0.000 1.153 211 P CA 0.961 64.053 63.100 -0.012 0.000 0.848 211 P CB 0.174 31.806 31.700 -0.114 0.000 0.787 212 R N 0.281 120.729 120.500 -0.086 0.000 2.096 212 R HA -0.083 4.254 4.340 -0.005 0.000 0.235 212 R C 2.312 178.602 176.300 -0.017 0.000 1.127 212 R CA 1.654 57.719 56.100 -0.058 0.000 0.968 212 R CB -0.762 29.502 30.300 -0.060 0.000 0.861 212 R HN 0.073 nan 8.270 nan 0.000 0.440 213 A N 0.476 123.299 122.820 0.004 0.000 1.969 213 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 213 A C 2.062 179.663 177.584 0.029 0.000 1.169 213 A CA 1.004 53.052 52.037 0.018 0.000 0.635 213 A CB -0.205 18.810 19.000 0.025 0.000 0.810 213 A HN 0.250 nan 8.150 nan 0.000 0.445 214 M N 0.116 119.737 119.600 0.036 0.000 2.200 214 M HA -0.044 4.433 4.480 -0.005 0.000 0.265 214 M C 2.260 178.570 176.300 0.017 0.000 1.066 214 M CA 1.466 56.791 55.300 0.043 0.000 1.127 214 M CB -1.485 31.145 32.600 0.050 0.000 1.379 214 M HN 0.426 nan 8.290 nan 0.000 0.420 215 S N 0.965 116.665 115.700 -0.001 0.000 2.351 215 S HA -0.160 4.307 4.470 -0.005 0.000 0.220 215 S C 1.531 176.129 174.600 -0.003 0.000 1.035 215 S CA 1.402 59.595 58.200 -0.012 0.000 1.031 215 S CB -0.439 62.746 63.200 -0.024 0.000 0.928 215 S HN 0.405 nan 8.310 nan 0.000 0.433 216 D N 1.508 121.908 120.400 0.000 0.000 2.127 216 D HA -0.131 4.506 4.640 -0.005 0.000 0.190 216 D C 1.957 178.265 176.300 0.012 0.000 1.000 216 D CA 0.931 54.934 54.000 0.005 0.000 0.839 216 D CB -0.654 40.150 40.800 0.006 0.000 0.955 216 D HN 0.259 nan 8.370 nan 0.000 0.446 217 L N 0.367 121.603 121.223 0.022 0.000 2.081 217 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 217 L C 2.283 179.167 176.870 0.024 0.000 1.080 217 L CA 1.459 56.317 54.840 0.030 0.000 0.754 217 L CB -0.107 41.983 42.059 0.051 0.000 0.893 217 L HN 0.097 nan 8.230 nan 0.000 0.433 218 C N -0.494 118.817 119.300 0.018 0.000 2.450 218 C HA 0.002 4.459 4.460 -0.005 0.000 0.279 218 C C 3.027 178.024 174.990 0.012 0.000 1.335 218 C CA 0.454 59.481 59.018 0.014 0.000 1.749 218 C CB -1.191 26.553 27.740 0.007 0.000 1.963 218 C HN 0.740 nan 8.230 nan 0.000 0.501 219 A N 0.959 123.784 122.820 0.008 0.000 1.841 219 A HA 0.066 4.383 4.320 -0.005 0.000 0.214 219 A C 2.419 180.009 177.584 0.009 0.000 1.195 219 A CA 2.078 54.119 52.037 0.006 0.000 0.611 219 A CB -1.179 17.823 19.000 0.003 0.000 0.835 219 A HN 0.537 nan 8.150 nan 0.000 0.443 220 A N -0.130 122.696 122.820 0.010 0.000 1.903 220 A HA 0.015 4.332 4.320 -0.005 0.000 0.219 220 A C 2.519 180.110 177.584 0.012 0.000 1.191 220 A CA 2.727 54.771 52.037 0.011 0.000 0.638 220 A CB -1.141 17.867 19.000 0.014 0.000 0.823 220 A HN 1.128 nan 8.150 nan 0.000 0.451 221 A N -0.634 122.194 122.820 0.015 0.000 1.841 221 A HA -0.066 4.251 4.320 -0.005 0.000 0.214 221 A C 2.182 179.773 177.584 0.013 0.000 1.195 221 A CA 1.729 53.775 52.037 0.015 0.000 0.611 221 A CB -0.566 18.445 19.000 0.018 0.000 0.835 221 A HN 0.511 nan 8.150 nan 0.000 0.443 222 M N -0.730 118.878 119.600 0.013 0.000 2.706 222 M HA -0.060 4.417 4.480 -0.005 0.000 0.251 222 M C 1.822 178.128 176.300 0.009 0.000 1.070 222 M CA 0.757 56.064 55.300 0.012 0.000 1.073 222 M CB -0.176 32.433 32.600 0.015 0.000 1.449 222 M HN 0.325 nan 8.290 nan 0.000 0.531 223 R N -0.380 120.125 120.500 0.009 0.000 2.237 223 R HA 0.154 4.491 4.340 -0.005 0.000 0.195 223 R C 1.318 177.622 176.300 0.007 0.000 0.956 223 R CA 0.801 56.905 56.100 0.007 0.000 1.029 223 R CB 0.395 30.699 30.300 0.006 0.000 0.972 223 R HN 0.516 nan 8.270 nan 0.000 0.493 224 G N 1.813 110.617 108.800 0.008 0.000 2.144 224 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.218 224 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.218 224 G C -0.289 174.615 174.900 0.008 0.000 0.988 224 G CA 0.090 45.194 45.100 0.007 0.000 0.659 224 G HN 0.312 nan 8.290 nan 0.000 0.522 225 D N 1.066 121.471 120.400 0.008 0.000 2.619 225 D HA 0.639 5.276 4.640 -0.005 0.000 0.224 225 D C 1.668 177.974 176.300 0.011 0.000 1.133 225 D CA 0.582 54.587 54.000 0.009 0.000 1.017 225 D CB 0.162 40.967 40.800 0.008 0.000 1.077 225 D HN 0.431 nan 8.370 nan 0.000 0.503 226 A N 2.812 125.639 122.820 0.011 0.000 1.933 226 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 226 A C 2.250 179.841 177.584 0.013 0.000 1.175 226 A CA 1.639 53.683 52.037 0.012 0.000 0.628 226 A CB -0.532 18.475 19.000 0.011 0.000 0.814 226 A HN 0.534 nan 8.150 nan 0.000 0.444 227 A N -0.019 122.808 122.820 0.011 0.000 1.884 227 A HA -0.017 4.300 4.320 -0.005 0.000 0.219 227 A C 2.529 180.121 177.584 0.012 0.000 1.197 227 A CA 2.818 54.861 52.037 0.011 0.000 0.637 227 A CB -1.143 17.862 19.000 0.009 0.000 0.827 227 A HN 1.164 nan 8.150 nan 0.000 0.450 228 A N -0.843 121.985 122.820 0.012 0.000 1.898 228 A HA 0.317 4.634 4.320 -0.005 0.000 0.214 228 A C 2.526 180.120 177.584 0.018 0.000 1.183 228 A CA 1.778 53.823 52.037 0.013 0.000 0.622 228 A CB -1.088 17.919 19.000 0.011 0.000 0.824 228 A HN 1.193 nan 8.150 nan 0.000 0.444 229 A N 0.413 123.245 122.820 0.019 0.000 1.903 229 A HA -0.266 4.050 4.320 -0.005 0.000 0.219 229 A C 2.238 179.841 177.584 0.032 0.000 1.191 229 A CA 1.975 54.027 52.037 0.025 0.000 0.638 229 A CB -0.521 18.493 19.000 0.023 0.000 0.823 229 A HN 0.570 nan 8.150 nan 0.000 0.451 230 R N -0.770 119.747 120.500 0.028 0.000 2.115 230 R HA 0.083 4.420 4.340 -0.005 0.000 0.226 230 R C 2.451 178.768 176.300 0.028 0.000 1.100 230 R CA 0.914 57.033 56.100 0.031 0.000 0.980 230 R CB -0.432 29.883 30.300 0.025 0.000 0.875 230 R HN 0.522 nan 8.270 nan 0.000 0.445 231 A N 1.436 124.269 122.820 0.022 0.000 1.908 231 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 231 A C 2.119 179.713 177.584 0.017 0.000 1.181 231 A CA 1.323 53.370 52.037 0.017 0.000 0.627 231 A CB -0.455 18.552 19.000 0.013 0.000 0.818 231 A HN 0.179 nan 8.150 nan 0.000 0.445 232 I N -0.712 119.871 120.570 0.023 0.000 2.286 232 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 232 I C 2.356 178.490 176.117 0.029 0.000 1.104 232 I CA 1.532 62.846 61.300 0.023 0.000 1.397 232 I CB -0.473 37.545 38.000 0.030 0.000 1.072 232 I HN 0.373 nan 8.210 nan 0.000 0.417 233 N N 1.115 119.849 118.700 0.056 0.000 2.205 233 N HA -0.221 4.516 4.740 -0.005 0.000 0.186 233 N C 1.481 177.023 175.510 0.052 0.000 1.015 233 N CA 1.453 54.561 53.050 0.097 0.000 0.862 233 N CB -0.059 38.498 38.487 0.117 0.000 0.986 233 N HN 0.203 nan 8.380 nan 0.000 0.429 234 D N -0.365 120.052 120.400 0.029 0.000 2.123 234 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 234 D C 1.536 177.826 176.300 -0.016 0.000 0.976 234 D CA 0.642 54.649 54.000 0.012 0.000 0.831 234 D CB -0.158 40.650 40.800 0.014 0.000 0.974 234 D HN 0.253 nan 8.370 nan 0.000 0.469 235 R N 0.234 120.722 120.500 -0.020 0.000 2.339 235 R HA 0.065 4.402 4.340 -0.005 0.000 0.199 235 R C 1.497 177.753 176.300 -0.074 0.000 1.018 235 R CA 0.200 56.280 56.100 -0.033 0.000 1.036 235 R CB 0.066 30.355 30.300 -0.018 0.000 0.899 235 R HN 0.214 nan 8.270 nan 0.000 0.473 236 L N -1.208 119.935 121.223 -0.133 0.000 2.672 236 L HA 0.059 4.396 4.340 -0.005 0.000 0.236 236 L C 1.802 178.385 176.870 -0.477 0.000 1.092 236 L CA -0.244 54.410 54.840 -0.311 0.000 0.887 236 L CB 0.004 41.829 42.059 -0.390 0.000 1.168 236 L HN 0.138 nan 8.230 nan 0.000 0.502 237 M N 1.557 121.012 119.600 -0.242 0.000 2.116 237 M HA -0.163 4.314 4.480 -0.005 0.000 0.255 237 M C -0.809 175.460 176.300 -0.052 0.000 1.075 237 M CA 2.392 57.643 55.300 -0.082 0.000 1.087 237 M CB -1.264 31.346 32.600 0.016 0.000 1.340 237 M HN -0.078 nan 8.290 nan 0.000 0.402 238 P HA -0.138 nan 4.420 nan 0.000 0.216 238 P C 1.688 178.980 177.300 -0.013 0.000 1.150 238 P CA 1.071 64.160 63.100 -0.019 0.000 0.837 238 P CB -0.109 31.577 31.700 -0.024 0.000 0.786 239 L N -1.280 119.900 121.223 -0.072 0.000 2.023 239 L HA -0.145 4.192 4.340 -0.005 0.000 0.205 239 L C 2.364 179.285 176.870 0.086 0.000 1.073 239 L CA 1.897 56.717 54.840 -0.033 0.000 0.745 239 L CB -1.516 40.489 42.059 -0.090 0.000 0.900 239 L HN 0.050 nan 8.230 nan 0.000 0.435 240 H N 0.151 119.286 119.070 0.109 0.000 2.437 240 H HA -0.202 4.351 4.556 -0.005 0.000 0.296 240 H C 2.064 177.547 175.328 0.257 0.000 1.121 240 H CA 1.634 57.791 56.048 0.182 0.000 1.255 240 H CB -0.256 29.581 29.762 0.126 0.000 1.366 240 H HN 0.421 nan 8.280 nan 0.000 0.512 241 K N -0.375 120.189 120.400 0.275 0.000 2.202 241 K HA 0.242 4.559 4.320 -0.005 0.000 0.201 241 K C 2.437 179.152 176.600 0.192 0.000 1.051 241 K CA 0.598 57.021 56.287 0.227 0.000 0.977 241 K CB 0.317 32.895 32.500 0.130 0.000 0.792 241 K HN 0.128 nan 8.250 nan 0.000 0.469 242 A N 1.741 124.630 122.820 0.115 0.000 1.933 242 A HA -0.078 4.239 4.320 -0.005 0.000 0.218 242 A C 1.934 179.513 177.584 -0.009 0.000 1.175 242 A CA 1.120 53.181 52.037 0.041 0.000 0.628 242 A CB -0.662 18.347 19.000 0.015 0.000 0.814 242 A HN 0.165 nan 8.150 nan 0.000 0.444 243 L N -1.706 119.497 121.223 -0.034 0.000 2.675 243 L HA 0.026 4.363 4.340 -0.005 0.000 0.238 243 L C 0.447 176.921 176.870 -0.659 0.000 1.155 243 L CA 0.416 55.079 54.840 -0.295 0.000 0.881 243 L CB -0.256 41.606 42.059 -0.329 0.000 1.008 243 L HN 0.410 nan 8.230 nan 0.000 0.443 244 F N -2.392 117.565 119.950 0.012 0.000 2.859 244 F HA 0.174 4.698 4.527 -0.005 0.000 0.324 244 F C 1.388 177.184 175.800 -0.007 0.000 1.158 244 F CA -0.406 57.598 58.000 0.006 0.000 1.147 244 F CB 0.094 39.105 39.000 0.019 0.000 1.137 244 F HN -0.167 nan 8.300 nan 0.000 0.516 245 I N 0.848 121.464 120.570 0.078 0.000 2.800 245 I HA -0.124 4.043 4.170 -0.005 0.000 0.266 245 I C 0.581 176.708 176.117 0.015 0.000 1.249 245 I CA 1.698 63.019 61.300 0.035 0.000 1.458 245 I CB -0.114 37.871 38.000 -0.024 0.000 1.093 245 I HN 0.186 nan 8.210 nan 0.000 0.466 246 E N -1.397 118.805 120.200 0.004 0.000 2.375 246 E HA 0.286 4.633 4.350 -0.005 0.000 0.280 246 E C -0.460 176.149 176.600 0.016 0.000 0.972 246 E CA -0.633 55.762 56.400 -0.008 0.000 0.782 246 E CB 1.511 31.173 29.700 -0.063 0.000 1.229 246 E HN -0.080 nan 8.360 nan 0.000 0.439 247 S N 2.063 117.787 115.700 0.041 0.000 2.817 247 S HA -0.149 4.318 4.470 -0.005 0.000 0.333 247 S C 0.154 174.778 174.600 0.040 0.000 1.227 247 S CA 0.422 58.665 58.200 0.072 0.000 1.027 247 S CB -0.086 63.143 63.200 0.049 0.000 0.732 247 S HN 0.476 nan 8.310 nan 0.000 0.499 248 N N 3.219 121.977 118.700 0.096 0.000 2.492 248 N HA 0.155 4.892 4.740 -0.005 0.000 0.260 248 N C -1.523 174.010 175.510 0.038 0.000 1.215 248 N CA -1.467 51.593 53.050 0.017 0.000 0.923 248 N CB 0.615 39.182 38.487 0.134 0.000 1.092 248 N HN 0.267 nan 8.380 nan 0.000 0.448 249 P HA 0.195 nan 4.420 nan 0.000 0.269 249 P C 1.016 178.277 177.300 -0.064 0.000 1.478 249 P CA 0.027 63.103 63.100 -0.040 0.000 1.045 249 P CB 0.143 31.838 31.700 -0.008 0.000 1.512 250 I N 1.271 121.809 120.570 -0.053 0.000 2.143 250 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 250 I C -0.588 175.411 176.117 -0.197 0.000 1.068 250 I CA 2.280 63.521 61.300 -0.098 0.000 1.326 250 I CB -1.806 36.146 38.000 -0.079 0.000 1.028 250 I HN 0.104 nan 8.210 nan 0.000 0.412 251 P HA -0.134 nan 4.420 nan 0.000 0.213 251 P C 1.990 179.221 177.300 -0.115 0.000 1.170 251 P CA 1.062 64.041 63.100 -0.201 0.000 0.889 251 P CB -0.013 31.553 31.700 -0.223 0.000 0.782 252 V N 0.014 119.842 119.914 -0.143 0.000 2.568 252 V HA -0.252 3.865 4.120 -0.005 0.000 0.253 252 V C 2.187 178.261 176.094 -0.033 0.000 1.072 252 V CA 1.879 64.131 62.300 -0.081 0.000 1.084 252 V CB -0.884 30.875 31.823 -0.107 0.000 0.676 252 V HN 0.046 nan 8.190 nan 0.000 0.469 253 K N -1.221 119.149 120.400 -0.050 0.000 2.001 253 K HA -0.224 4.093 4.320 -0.005 0.000 0.208 253 K C 1.794 178.384 176.600 -0.016 0.000 1.048 253 K CA 2.046 58.332 56.287 -0.002 0.000 0.932 253 K CB -0.579 31.943 32.500 0.035 0.000 0.715 253 K HN 0.715 nan 8.250 nan 0.000 0.437 254 W N 1.636 122.670 121.300 -0.443 0.000 2.317 254 W HA -0.310 4.347 4.660 -0.005 0.000 0.318 254 W C 2.191 178.620 176.519 -0.149 0.000 1.227 254 W CA 2.983 60.043 57.345 -0.475 0.000 1.269 254 W CB -0.486 28.553 29.460 -0.702 0.000 1.155 254 W HN 0.165 nan 8.180 nan 0.000 0.484 255 A N 0.076 122.975 122.820 0.130 0.000 1.892 255 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 255 A C 2.002 179.494 177.584 -0.154 0.000 1.188 255 A CA 1.951 53.980 52.037 -0.014 0.000 0.631 255 A CB -1.187 17.867 19.000 0.090 0.000 0.822 255 A HN 0.360 nan 8.150 nan 0.000 0.447 256 L N -0.629 120.547 121.223 -0.078 0.000 2.083 256 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 256 L C 2.437 179.242 176.870 -0.107 0.000 1.083 256 L CA 2.303 57.090 54.840 -0.089 0.000 0.752 256 L CB -1.531 40.511 42.059 -0.028 0.000 0.899 256 L HN 0.703 nan 8.230 nan 0.000 0.433 257 H N -0.501 118.470 119.070 -0.164 0.000 2.462 257 H HA -0.154 4.400 4.556 -0.005 0.000 0.292 257 H C 1.868 177.024 175.328 -0.287 0.000 1.049 257 H CA 1.210 57.166 56.048 -0.153 0.000 1.334 257 H CB 0.610 30.387 29.762 0.025 0.000 1.404 257 H HN 0.248 nan 8.280 nan 0.000 0.544 258 E N 0.484 120.355 120.200 -0.548 0.000 2.216 258 E HA -0.045 4.302 4.350 -0.005 0.000 0.192 258 E C 2.012 178.364 176.600 -0.413 0.000 0.988 258 E CA 0.669 56.696 56.400 -0.622 0.000 0.834 258 E CB 0.010 29.241 29.700 -0.780 0.000 0.772 258 E HN 0.518 nan 8.360 nan 0.000 0.479 259 M N -1.670 117.730 119.600 -0.334 0.000 2.556 259 M HA 0.208 4.685 4.480 -0.005 0.000 0.245 259 M C 1.104 177.237 176.300 -0.277 0.000 1.128 259 M CA 0.762 55.898 55.300 -0.273 0.000 1.069 259 M CB 0.647 33.088 32.600 -0.264 0.000 1.469 259 M HN 0.239 nan 8.290 nan 0.000 0.494 260 G N 0.708 109.322 108.800 -0.310 0.000 2.132 260 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.234 260 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.234 260 G C 0.512 175.288 174.900 -0.206 0.000 0.989 260 G CA -0.006 44.936 45.100 -0.263 0.000 0.676 260 G HN 0.442 nan 8.290 nan 0.000 0.522 261 L N -0.282 120.814 121.223 -0.212 0.000 2.253 261 L HA 0.461 4.798 4.340 -0.005 0.000 0.205 261 L C 1.496 178.307 176.870 -0.098 0.000 1.078 261 L CA 1.244 55.971 54.840 -0.187 0.000 0.805 261 L CB 0.030 41.925 42.059 -0.274 0.000 0.963 261 L HN 0.577 nan 8.230 nan 0.000 0.459 262 I N -4.006 116.540 120.570 -0.040 0.000 2.730 262 I HA 0.553 4.720 4.170 -0.005 0.000 0.298 262 I C -2.807 173.403 176.117 0.155 0.000 1.089 262 I CA -2.372 58.940 61.300 0.020 0.000 1.041 262 I CB 2.193 40.200 38.000 0.012 0.000 1.235 262 I HN -0.290 nan 8.210 nan 0.000 0.423 263 P HA 0.186 nan 4.420 nan 0.000 0.276 263 P C -0.970 176.192 177.300 -0.230 0.000 1.252 263 P CA -0.179 62.941 63.100 0.032 0.000 0.802 263 P CB 0.522 32.194 31.700 -0.047 0.000 1.035 264 E N -0.083 119.702 120.200 -0.693 0.000 2.417 264 E HA 0.447 4.793 4.350 -0.005 0.000 0.261 264 E C 0.397 176.545 176.600 -0.754 0.000 1.000 264 E CA 0.205 55.893 56.400 -1.187 0.000 0.919 264 E CB -0.131 28.842 29.700 -1.212 0.000 0.955 264 E HN 0.686 nan 8.360 nan 0.000 0.455 265 G N 2.905 111.286 108.800 -0.698 0.000 1.959 265 G HA2 0.364 4.321 3.960 -0.005 0.000 0.289 265 G HA3 0.364 4.321 3.960 -0.005 0.000 0.289 265 G C -1.429 173.593 174.900 0.205 0.000 1.705 265 G CA -0.755 44.242 45.100 -0.173 0.000 0.913 265 G HN 0.455 nan 8.290 nan 0.000 0.686 266 I N 1.110 121.805 120.570 0.208 0.000 2.722 266 I HA 0.607 4.774 4.170 -0.005 0.000 0.292 266 I C -0.366 175.804 176.117 0.088 0.000 1.267 266 I CA -1.086 60.424 61.300 0.350 0.000 1.036 266 I CB 1.873 40.153 38.000 0.467 0.000 1.281 266 I HN 0.524 nan 8.210 nan 0.000 0.423 267 R N 5.908 126.393 120.500 -0.025 0.000 2.459 267 R HA 0.548 4.885 4.340 -0.005 0.000 0.281 267 R C -0.830 175.440 176.300 -0.050 0.000 1.050 267 R CA -0.697 55.303 56.100 -0.167 0.000 1.055 267 R CB 1.191 31.279 30.300 -0.353 0.000 1.045 267 R HN 0.550 nan 8.270 nan 0.000 0.495 268 L N 4.629 125.817 121.223 -0.059 0.000 2.456 268 L HA 0.080 4.417 4.340 -0.005 0.000 0.272 268 L C -0.838 176.018 176.870 -0.023 0.000 1.189 268 L CA -1.097 53.728 54.840 -0.024 0.000 0.846 268 L CB 0.838 42.879 42.059 -0.030 0.000 1.111 268 L HN 0.574 nan 8.230 nan 0.000 0.475 269 P HA -0.060 nan 4.420 nan 0.000 0.222 269 P C 0.416 177.730 177.300 0.023 0.000 1.153 269 P CA 0.218 63.320 63.100 0.004 0.000 0.798 269 P CB 0.315 32.013 31.700 -0.002 0.000 0.796 270 L N 1.535 122.780 121.223 0.037 0.000 2.529 270 L HA 0.045 4.382 4.340 -0.005 0.000 0.287 270 L C 1.206 178.130 176.870 0.090 0.000 1.241 270 L CA 1.115 55.994 54.840 0.065 0.000 0.857 270 L CB -0.210 41.904 42.059 0.091 0.000 1.113 270 L HN 0.172 nan 8.230 nan 0.000 0.504 271 T N -0.564 114.055 114.554 0.109 0.000 2.883 271 T HA 0.356 4.703 4.350 -0.005 0.000 0.284 271 T C -0.419 174.438 174.700 0.261 0.000 1.041 271 T CA -0.890 61.305 62.100 0.158 0.000 1.007 271 T CB 0.968 69.900 68.868 0.108 0.000 1.220 271 T HN 0.513 nan 8.240 nan 0.000 0.552 272 W N 1.325 122.655 121.300 0.050 0.000 2.261 272 W HA 0.411 5.067 4.660 -0.006 0.000 0.323 272 W C -0.054 176.518 176.519 0.089 0.000 1.243 272 W CA -1.020 56.378 57.345 0.087 0.000 1.210 272 W CB 0.956 30.478 29.460 0.103 0.000 1.149 272 W HN 0.639 nan 8.180 nan 0.000 0.562 273 L N 5.276 126.264 121.223 -0.391 0.000 2.771 273 L HA -0.141 4.196 4.340 -0.005 0.000 0.278 273 L C 0.780 177.641 176.870 -0.015 0.000 1.175 273 L CA 1.052 55.684 54.840 -0.346 0.000 0.973 273 L CB -0.040 41.537 42.059 -0.804 0.000 1.286 273 L HN 0.328 nan 8.230 nan 0.000 0.481 274 S N 6.344 122.042 115.700 -0.004 0.000 2.558 274 S HA 0.101 4.568 4.470 -0.005 0.000 0.293 274 S C -1.274 173.313 174.600 -0.021 0.000 1.292 274 S CA -0.584 57.629 58.200 0.021 0.000 1.063 274 S CB 0.656 63.841 63.200 -0.025 0.000 0.831 274 S HN 0.664 nan 8.310 nan 0.000 0.499 275 P HA -0.217 nan 4.420 nan 0.000 0.216 275 P C 1.483 178.594 177.300 -0.315 0.000 1.157 275 P CA 1.513 64.190 63.100 -0.706 0.000 0.880 275 P CB -0.174 31.317 31.700 -0.349 0.000 0.791 276 H N -0.992 117.957 119.070 -0.201 0.000 2.322 276 H HA -0.250 4.303 4.556 -0.005 0.000 0.282 276 H C 0.523 175.791 175.328 -0.100 0.000 1.130 276 H CA 2.013 57.992 56.048 -0.115 0.000 1.160 276 H CB -0.631 29.080 29.762 -0.085 0.000 1.352 276 H HN 0.161 nan 8.280 nan 0.000 0.469 277 C N -0.090 119.240 119.300 0.051 0.000 2.589 277 C HA 0.181 4.638 4.460 -0.005 0.000 0.307 277 C C 1.824 176.714 174.990 -0.165 0.000 1.328 277 C CA -0.561 58.425 59.018 -0.052 0.000 1.742 277 C CB -1.433 26.255 27.740 -0.087 0.000 2.037 277 C HN 0.557 nan 8.230 nan 0.000 0.592 278 H N 0.876 119.742 119.070 -0.340 0.000 2.370 278 H HA -0.091 4.461 4.556 -0.005 0.000 0.304 278 H C 2.033 177.226 175.328 -0.224 0.000 1.055 278 H CA 1.698 57.482 56.048 -0.440 0.000 1.373 278 H CB 0.256 29.893 29.762 -0.209 0.000 1.423 278 H HN 0.530 nan 8.280 nan 0.000 0.533 279 D N 1.203 121.613 120.400 0.016 0.000 2.087 279 D HA -0.115 4.522 4.640 -0.005 0.000 0.192 279 D C -0.733 175.555 176.300 -0.020 0.000 0.993 279 D CA 1.016 55.023 54.000 0.012 0.000 0.828 279 D CB -1.063 39.735 40.800 -0.003 0.000 0.968 279 D HN 0.120 nan 8.370 nan 0.000 0.448 280 P HA -0.151 nan 4.420 nan 0.000 0.217 280 P C 1.609 178.880 177.300 -0.049 0.000 1.151 280 P CA 0.995 64.066 63.100 -0.048 0.000 0.849 280 P CB -0.116 31.548 31.700 -0.059 0.000 0.787 281 L N -0.760 120.401 121.223 -0.104 0.000 2.145 281 L HA 0.104 4.441 4.340 -0.005 0.000 0.201 281 L C 2.530 179.426 176.870 0.043 0.000 1.075 281 L CA 1.518 56.308 54.840 -0.082 0.000 0.773 281 L CB -1.208 40.696 42.059 -0.259 0.000 0.936 281 L HN -0.263 nan 8.230 nan 0.000 0.451 282 R N -0.927 119.627 120.500 0.090 0.000 2.105 282 R HA -0.198 4.139 4.340 -0.005 0.000 0.239 282 R C 2.135 178.499 176.300 0.105 0.000 1.135 282 R CA 1.577 57.806 56.100 0.215 0.000 0.967 282 R CB -0.082 30.381 30.300 0.272 0.000 0.861 282 R HN 0.430 nan 8.270 nan 0.000 0.442 283 Q N -0.004 119.832 119.800 0.059 0.000 2.124 283 Q HA -0.085 4.252 4.340 -0.005 0.000 0.202 283 Q C 2.038 178.056 176.000 0.028 0.000 0.977 283 Q CA 1.721 57.546 55.803 0.036 0.000 0.850 283 Q CB -0.370 28.380 28.738 0.020 0.000 0.901 283 Q HN 0.464 nan 8.270 nan 0.000 0.429 284 A N 0.680 123.516 122.820 0.027 0.000 1.877 284 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 284 A C 2.160 179.757 177.584 0.021 0.000 1.186 284 A CA 1.657 53.705 52.037 0.018 0.000 0.620 284 A CB -0.562 18.447 19.000 0.014 0.000 0.822 284 A HN 0.367 nan 8.150 nan 0.000 0.443 285 M N -0.943 118.681 119.600 0.041 0.000 2.267 285 M HA -0.177 4.300 4.480 -0.005 0.000 0.263 285 M C 2.243 178.554 176.300 0.019 0.000 1.063 285 M CA 1.422 56.742 55.300 0.035 0.000 1.090 285 M CB -0.345 32.287 32.600 0.054 0.000 1.392 285 M HN 0.370 nan 8.290 nan 0.000 0.422 286 R N 0.037 120.551 120.500 0.022 0.000 2.057 286 R HA -0.040 4.296 4.340 -0.005 0.000 0.224 286 R C 2.158 178.462 176.300 0.007 0.000 1.136 286 R CA 1.050 57.158 56.100 0.013 0.000 0.968 286 R CB -0.429 29.882 30.300 0.018 0.000 0.863 286 R HN 0.455 nan 8.270 nan 0.000 0.433 287 Q N 0.025 119.829 119.800 0.007 0.000 2.197 287 Q HA -0.138 4.199 4.340 -0.005 0.000 0.207 287 Q C 1.373 177.370 176.000 -0.005 0.000 0.984 287 Q CA 1.897 57.700 55.803 0.000 0.000 0.869 287 Q CB -0.023 28.714 28.738 -0.002 0.000 0.906 287 Q HN 0.306 nan 8.270 nan 0.000 0.426 288 T N -1.579 112.972 114.554 -0.005 0.000 3.081 288 T HA 0.165 4.512 4.350 -0.005 0.000 0.250 288 T C 1.018 175.716 174.700 -0.003 0.000 1.100 288 T CA 0.615 62.709 62.100 -0.011 0.000 1.038 288 T CB 0.465 69.323 68.868 -0.017 0.000 0.962 288 T HN 0.563 nan 8.240 nan 0.000 0.516 289 G N 1.310 110.110 108.800 0.000 0.000 2.136 289 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.242 289 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.242 289 G C 1.047 175.949 174.900 0.004 0.000 0.989 289 G CA 0.491 45.592 45.100 0.001 0.000 0.682 289 G HN 0.776 nan 8.290 nan 0.000 0.522 290 V N -2.015 117.901 119.914 0.003 0.000 3.506 290 V HA 0.717 4.834 4.120 -0.005 0.000 0.263 290 V C 0.732 176.813 176.094 -0.021 0.000 1.203 290 V CA 1.069 63.369 62.300 0.000 0.000 1.133 290 V CB 0.100 31.928 31.823 0.008 0.000 0.802 290 V HN 0.483 nan 8.190 nan 0.000 0.459 291 L N 0.684 121.897 121.223 -0.016 0.000 2.513 291 L HA 0.826 5.163 4.340 -0.005 0.000 0.261 291 L C -0.331 176.531 176.870 -0.012 0.000 0.945 291 L CA -0.087 54.738 54.840 -0.025 0.000 0.848 291 L CB 1.901 43.943 42.059 -0.028 0.000 1.334 291 L HN 0.207 nan 8.230 nan 0.000 0.407 292 A N 0.000 122.810 122.820 -0.017 0.000 2.254 292 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 292 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 292 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486