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 3pud_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIQGSIVAIV TPMLKDGGVD WKSLEKLVEW HIEQGTNSIV AVGTTGEAST DATA SEQUENCE LSMEEHTQVI KEIIRVANKR IPIIAGTGAN STREAIELTK AAKDLGADAA DATA SEQUENCE LLVTPYYNKP TQEGLYQHYK AIAEAVELPL ILYNVPGRTG VDLSNDTAVR DATA SEQUENCE LAEIPNIVGI KDATGDVPRG KALIDALNGK MAVYSGDDET AWELMLLGAD DATA SEQUENCE GNISVTANIA PKAMSEVCAV AIAKDEQQAK TLNNKIANLH NILFCESNPI DATA SEQUENCE PVKWALHEMG LIDTGIRLPL TPLAEQYREP LRNALKDAGI I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.074 0.000 1.109 1 T CA 0.000 62.130 62.100 0.051 0.000 1.349 1 T CB 0.000 68.892 68.868 0.041 0.000 0.612 2 I N 3.631 124.265 120.570 0.107 0.000 2.581 2 I HA 0.366 4.540 4.170 0.006 0.000 0.285 2 I C 0.358 176.586 176.117 0.184 0.000 1.129 2 I CA 0.740 62.096 61.300 0.094 0.000 1.397 2 I CB -0.288 37.729 38.000 0.028 0.000 1.399 2 I HN 0.489 nan 8.210 nan 0.000 0.537 3 Q N 3.128 123.000 119.800 0.119 0.000 2.528 3 Q HA 0.730 5.073 4.340 0.006 0.000 0.289 3 Q C 0.316 176.371 176.000 0.092 0.000 1.091 3 Q CA -0.653 55.238 55.803 0.146 0.000 0.797 3 Q CB 2.620 31.410 28.738 0.087 0.000 1.466 3 Q HN 0.857 nan 8.270 nan 0.000 0.436 4 G N 0.942 109.803 108.800 0.101 0.000 2.568 4 G HA2 -0.257 3.707 3.960 0.006 0.000 0.222 4 G HA3 -0.257 3.707 3.960 0.006 0.000 0.222 4 G C -0.516 174.416 174.900 0.053 0.000 1.321 4 G CA -0.238 44.901 45.100 0.065 0.000 0.893 4 G HN 0.607 nan 8.290 nan 0.000 0.569 5 S N 0.156 115.873 115.700 0.028 0.000 2.437 5 S HA 0.493 4.967 4.470 0.006 0.000 0.304 5 S C 0.527 175.109 174.600 -0.030 0.000 1.167 5 S CA -0.323 57.885 58.200 0.014 0.000 1.106 5 S CB -0.888 62.324 63.200 0.019 0.000 1.099 5 S HN 0.652 nan 8.310 nan 0.000 0.524 6 I N 5.763 126.298 120.570 -0.059 0.000 2.307 6 I HA 0.281 4.455 4.170 0.006 0.000 0.289 6 I C 0.189 176.229 176.117 -0.128 0.000 1.021 6 I CA -0.729 60.497 61.300 -0.122 0.000 1.224 6 I CB 1.489 39.371 38.000 -0.196 0.000 1.376 6 I HN 0.291 nan 8.210 nan 0.000 0.470 7 V N 6.605 126.414 119.914 -0.175 0.000 2.555 7 V HA 0.390 4.513 4.120 0.006 0.000 0.286 7 V C 0.697 176.686 176.094 -0.174 0.000 1.044 7 V CA -0.217 61.964 62.300 -0.199 0.000 1.026 7 V CB 1.400 32.938 31.823 -0.475 0.000 0.981 7 V HN 0.825 nan 8.190 nan 0.000 0.480 8 A N 8.336 131.092 122.820 -0.106 0.000 2.774 8 A HA 0.424 4.748 4.320 0.006 0.000 0.326 8 A C 0.045 177.593 177.584 -0.061 0.000 1.478 8 A CA -0.435 51.552 52.037 -0.084 0.000 1.099 8 A CB -0.232 18.737 19.000 -0.052 0.000 1.148 8 A HN 0.723 nan 8.150 nan 0.000 0.519 9 I N 3.859 124.378 120.570 -0.085 0.000 2.618 9 I HA 0.065 4.238 4.170 0.006 0.000 0.284 9 I C 0.768 176.879 176.117 -0.011 0.000 1.146 9 I CA 0.512 61.784 61.300 -0.046 0.000 1.425 9 I CB 1.070 39.031 38.000 -0.064 0.000 1.383 9 I HN 0.524 nan 8.210 nan 0.000 0.562 10 V N 5.472 125.398 119.914 0.019 0.000 3.237 10 V HA 0.256 4.379 4.120 0.006 0.000 0.305 10 V C 0.392 176.478 176.094 -0.014 0.000 1.096 10 V CA -0.438 61.865 62.300 0.005 0.000 1.130 10 V CB 0.403 32.238 31.823 0.019 0.000 1.048 10 V HN 0.806 nan 8.190 nan 0.000 0.484 11 T N 3.860 118.390 114.554 -0.041 0.000 2.963 11 T HA 0.419 4.772 4.350 0.006 0.000 0.343 11 T C -2.496 172.143 174.700 -0.101 0.000 1.146 11 T CA -0.819 61.234 62.100 -0.078 0.000 1.016 11 T CB 0.858 69.665 68.868 -0.100 0.000 1.046 11 T HN 0.692 nan 8.240 nan 0.000 0.496 12 P HA 0.113 nan 4.420 nan 0.000 0.266 12 P C -0.518 176.685 177.300 -0.161 0.000 1.180 12 P CA 0.365 63.401 63.100 -0.106 0.000 0.765 12 P CB 0.412 32.057 31.700 -0.092 0.000 0.806 13 M N 1.727 121.249 119.600 -0.130 0.000 2.433 13 M HA 0.318 4.802 4.480 0.006 0.000 0.290 13 M C -0.389 175.845 176.300 -0.110 0.000 1.173 13 M CA -0.814 54.401 55.300 -0.142 0.000 0.905 13 M CB 1.844 34.377 32.600 -0.113 0.000 1.692 13 M HN 0.096 nan 8.290 nan 0.000 0.462 14 L N 1.285 122.442 121.223 -0.110 0.000 2.476 14 L HA 0.231 4.575 4.340 0.006 0.000 0.255 14 L C 1.351 178.185 176.870 -0.059 0.000 1.218 14 L CA -0.239 54.556 54.840 -0.075 0.000 0.819 14 L CB 0.230 42.251 42.059 -0.064 0.000 1.119 14 L HN 0.722 nan 8.230 nan 0.000 0.485 15 K N 0.696 121.069 120.400 -0.045 0.000 2.113 15 K HA -0.204 4.119 4.320 0.006 0.000 0.208 15 K C 1.308 177.892 176.600 -0.027 0.000 1.047 15 K CA 1.749 58.015 56.287 -0.035 0.000 0.928 15 K CB -0.096 32.389 32.500 -0.024 0.000 0.716 15 K HN 0.753 nan 8.250 nan 0.000 0.446 16 D N -1.666 118.718 120.400 -0.026 0.000 2.319 16 D HA 0.021 4.665 4.640 0.006 0.000 0.230 16 D C 0.961 177.245 176.300 -0.025 0.000 1.094 16 D CA 0.836 54.824 54.000 -0.020 0.000 0.856 16 D CB 0.151 40.944 40.800 -0.012 0.000 0.915 16 D HN 0.316 nan 8.370 nan 0.000 0.517 17 G N -0.401 108.376 108.800 -0.039 0.000 2.199 17 G HA2 -0.205 3.758 3.960 0.006 0.000 0.254 17 G HA3 -0.205 3.758 3.960 0.006 0.000 0.254 17 G C 0.671 175.531 174.900 -0.068 0.000 0.982 17 G CA 0.091 45.163 45.100 -0.047 0.000 0.632 17 G HN 0.787 nan 8.290 nan 0.000 0.529 18 G N -0.398 108.359 108.800 -0.072 0.000 2.483 18 G HA2 0.553 4.516 3.960 0.006 0.000 0.248 18 G HA3 0.553 4.516 3.960 0.006 0.000 0.248 18 G C 0.476 175.247 174.900 -0.215 0.000 1.248 18 G CA 0.223 45.263 45.100 -0.100 0.000 0.838 18 G HN 0.963 nan 8.290 nan 0.000 0.566 19 V N 2.122 121.829 119.914 -0.345 0.000 2.557 19 V HA -0.041 4.083 4.120 0.006 0.000 0.301 19 V C 0.473 176.069 176.094 -0.829 0.000 1.026 19 V CA 0.166 62.064 62.300 -0.670 0.000 1.137 19 V CB 1.126 32.269 31.823 -1.134 0.000 0.917 19 V HN 0.781 nan 8.190 nan 0.000 0.484 20 D N 4.947 125.011 120.400 -0.559 0.000 2.494 20 D HA 0.118 4.762 4.640 0.006 0.000 0.217 20 D C 0.720 176.831 176.300 -0.315 0.000 1.153 20 D CA -0.335 53.450 54.000 -0.359 0.000 0.954 20 D CB 0.203 40.894 40.800 -0.181 0.000 1.034 20 D HN 0.519 nan 8.370 nan 0.000 0.518 21 W N 3.055 124.356 121.300 0.002 0.000 2.315 21 W HA -0.183 4.480 4.660 0.006 0.000 0.323 21 W C 2.246 178.768 176.519 0.005 0.000 1.233 21 W CA 0.606 57.954 57.345 0.005 0.000 1.267 21 W CB -0.166 29.297 29.460 0.005 0.000 1.160 21 W HN 0.285 nan 8.180 nan 0.000 0.474 22 K N 0.042 120.574 120.400 0.220 0.000 2.063 22 K HA -0.170 4.153 4.320 0.006 0.000 0.208 22 K C 2.110 178.752 176.600 0.070 0.000 1.048 22 K CA 1.830 58.191 56.287 0.124 0.000 0.928 22 K CB -0.757 31.793 32.500 0.083 0.000 0.713 22 K HN 0.012 nan 8.250 nan 0.000 0.442 23 S N 1.208 116.926 115.700 0.029 0.000 2.382 23 S HA -0.119 4.354 4.470 0.006 0.000 0.228 23 S C 1.788 176.401 174.600 0.021 0.000 1.027 23 S CA 0.884 59.082 58.200 -0.004 0.000 0.991 23 S CB -0.200 62.977 63.200 -0.040 0.000 0.823 23 S HN 0.187 nan 8.310 nan 0.000 0.469 24 L N 2.138 123.384 121.223 0.039 0.000 1.961 24 L HA -0.085 4.259 4.340 0.006 0.000 0.210 24 L C 2.253 179.189 176.870 0.110 0.000 1.072 24 L CA 2.246 57.129 54.840 0.071 0.000 0.749 24 L CB -1.081 41.030 42.059 0.087 0.000 0.889 24 L HN 0.337 nan 8.230 nan 0.000 0.432 25 E N -0.379 119.899 120.200 0.130 0.000 2.086 25 E HA -0.324 4.029 4.350 0.006 0.000 0.205 25 E C 2.112 178.774 176.600 0.104 0.000 1.027 25 E CA 2.085 58.556 56.400 0.118 0.000 0.830 25 E CB -0.130 29.636 29.700 0.110 0.000 0.751 25 E HN 0.526 nan 8.360 nan 0.000 0.456 26 K N 0.188 120.636 120.400 0.080 0.000 2.147 26 K HA -0.134 4.189 4.320 0.006 0.000 0.205 26 K C 2.340 179.013 176.600 0.122 0.000 1.049 26 K CA 0.854 57.181 56.287 0.067 0.000 0.936 26 K CB -0.176 32.327 32.500 0.004 0.000 0.722 26 K HN 0.315 nan 8.250 nan 0.000 0.446 27 L N 0.853 122.159 121.223 0.139 0.000 2.017 27 L HA -0.183 4.161 4.340 0.006 0.000 0.208 27 L C 2.377 179.461 176.870 0.358 0.000 1.073 27 L CA 1.308 56.302 54.840 0.257 0.000 0.745 27 L CB -0.424 41.769 42.059 0.224 0.000 0.894 27 L HN -0.003 nan 8.230 nan 0.000 0.432 28 V N -0.264 119.800 119.914 0.250 0.000 2.295 28 V HA -0.280 3.843 4.120 0.006 0.000 0.246 28 V C 2.458 178.667 176.094 0.192 0.000 1.049 28 V CA 1.867 64.294 62.300 0.211 0.000 1.024 28 V CB -0.464 31.438 31.823 0.132 0.000 0.648 28 V HN 0.400 nan 8.190 nan 0.000 0.447 29 E N -0.493 119.810 120.200 0.171 0.000 2.038 29 E HA -0.274 4.079 4.350 0.006 0.000 0.195 29 E C 1.822 178.533 176.600 0.184 0.000 1.000 29 E CA 1.935 58.421 56.400 0.144 0.000 0.803 29 E CB -0.489 29.285 29.700 0.124 0.000 0.750 29 E HN 0.631 nan 8.360 nan 0.000 0.448 30 W N 0.778 122.081 121.300 0.005 0.000 2.318 30 W HA -0.240 4.423 4.660 0.005 0.000 0.313 30 W C 2.209 178.691 176.519 -0.061 0.000 1.221 30 W CA 2.562 59.878 57.345 -0.048 0.000 1.266 30 W CB -1.059 28.340 29.460 -0.100 0.000 1.150 30 W HN 0.325 nan 8.180 nan 0.000 0.496 31 H N -0.955 118.077 119.070 -0.063 0.000 2.352 31 H HA -0.207 4.352 4.556 0.006 0.000 0.299 31 H C 2.128 177.333 175.328 -0.204 0.000 1.097 31 H CA 2.416 58.300 56.048 -0.272 0.000 1.311 31 H CB -0.189 29.508 29.762 -0.108 0.000 1.377 31 H HN 0.005 nan 8.280 nan 0.000 0.504 32 I N 0.834 121.422 120.570 0.031 0.000 2.202 32 I HA -0.183 3.991 4.170 0.006 0.000 0.242 32 I C 2.093 178.185 176.117 -0.042 0.000 1.091 32 I CA 1.240 62.541 61.300 0.002 0.000 1.368 32 I CB -1.158 36.859 38.000 0.028 0.000 1.058 32 I HN 0.353 nan 8.210 nan 0.000 0.410 33 E N 0.355 120.529 120.200 -0.045 0.000 2.038 33 E HA -0.236 4.117 4.350 0.006 0.000 0.195 33 E C 2.033 178.562 176.600 -0.118 0.000 1.000 33 E CA 1.135 57.507 56.400 -0.046 0.000 0.803 33 E CB -0.121 29.593 29.700 0.023 0.000 0.750 33 E HN 0.433 nan 8.360 nan 0.000 0.448 34 Q N -0.895 118.738 119.800 -0.278 0.000 2.500 34 Q HA -0.051 4.293 4.340 0.006 0.000 0.213 34 Q C 1.075 176.955 176.000 -0.200 0.000 0.974 34 Q CA 1.149 56.761 55.803 -0.318 0.000 0.918 34 Q CB 0.723 29.055 28.738 -0.678 0.000 0.980 34 Q HN 0.499 nan 8.270 nan 0.000 0.505 35 G N 0.366 109.083 108.800 -0.139 0.000 2.138 35 G HA2 -0.188 3.775 3.960 0.006 0.000 0.193 35 G HA3 -0.188 3.775 3.960 0.006 0.000 0.193 35 G C 0.053 174.919 174.900 -0.056 0.000 0.998 35 G CA 0.120 45.172 45.100 -0.079 0.000 0.668 35 G HN 0.244 nan 8.290 nan 0.000 0.516 36 T N 1.491 116.017 114.554 -0.047 0.000 2.870 36 T HA 0.280 4.633 4.350 0.006 0.000 0.300 36 T C 1.552 176.235 174.700 -0.029 0.000 0.989 36 T CA 0.046 62.136 62.100 -0.017 0.000 1.139 36 T CB 0.765 69.655 68.868 0.037 0.000 0.920 36 T HN 0.248 nan 8.240 nan 0.000 0.537 37 N N 1.554 120.235 118.700 -0.031 0.000 2.300 37 N HA -0.006 4.737 4.740 0.006 0.000 0.179 37 N C 0.846 176.330 175.510 -0.043 0.000 1.016 37 N CA 0.456 53.490 53.050 -0.028 0.000 0.876 37 N CB 0.150 38.629 38.487 -0.013 0.000 0.979 37 N HN 0.726 nan 8.380 nan 0.000 0.432 38 S N -0.940 114.716 115.700 -0.072 0.000 2.655 38 S HA 0.623 5.097 4.470 0.006 0.000 0.266 38 S C -1.732 172.792 174.600 -0.126 0.000 1.149 38 S CA -0.882 57.266 58.200 -0.087 0.000 0.818 38 S CB 0.986 64.132 63.200 -0.090 0.000 1.130 38 S HN -0.112 nan 8.310 nan 0.000 0.476 39 I N 1.066 121.564 120.570 -0.120 0.000 2.582 39 I HA 0.531 4.704 4.170 0.006 0.000 0.292 39 I C -0.944 175.101 176.117 -0.119 0.000 1.066 39 I CA -0.594 60.620 61.300 -0.143 0.000 1.053 39 I CB 2.227 40.152 38.000 -0.125 0.000 1.241 39 I HN 0.627 nan 8.210 nan 0.000 0.421 40 V N 5.195 125.032 119.914 -0.129 0.000 2.383 40 V HA 0.736 4.859 4.120 0.006 0.000 0.275 40 V C 0.280 176.328 176.094 -0.076 0.000 1.036 40 V CA -0.610 61.627 62.300 -0.105 0.000 0.889 40 V CB 1.123 32.873 31.823 -0.122 0.000 0.985 40 V HN 0.813 nan 8.190 nan 0.000 0.459 41 A N 4.070 126.859 122.820 -0.052 0.000 2.276 41 A HA 0.681 5.004 4.320 0.006 0.000 0.316 41 A C 0.223 177.771 177.584 -0.060 0.000 1.229 41 A CA -0.499 51.512 52.037 -0.044 0.000 0.851 41 A CB 0.941 19.929 19.000 -0.020 0.000 1.165 41 A HN 1.520 nan 8.150 nan 0.000 0.513 42 V N 2.108 121.969 119.914 -0.089 0.000 6.263 42 V HA -0.210 3.914 4.120 0.006 0.000 0.332 42 V C 1.075 177.133 176.094 -0.061 0.000 0.485 42 V CA 1.024 63.231 62.300 -0.156 0.000 0.671 42 V CB -2.121 29.470 31.823 -0.387 0.000 0.280 42 V HN 1.554 nan 8.190 nan 0.000 1.039 43 G N 0.489 109.282 108.800 -0.013 0.000 2.606 43 G HA2 0.517 4.480 3.960 0.006 0.000 0.262 43 G HA3 0.517 4.480 3.960 0.006 0.000 0.262 43 G C 0.963 175.909 174.900 0.076 0.000 1.394 43 G CA 0.422 45.554 45.100 0.054 0.000 1.044 43 G HN 0.456 nan 8.290 nan 0.000 0.553 44 T N 0.170 114.806 114.554 0.137 0.000 2.788 44 T HA -0.121 4.233 4.350 0.006 0.000 0.268 44 T C 2.433 177.171 174.700 0.064 0.000 1.044 44 T CA 2.007 64.177 62.100 0.116 0.000 1.139 44 T CB -0.487 68.490 68.868 0.180 0.000 0.867 44 T HN 0.394 nan 8.240 nan 0.000 0.454 45 T N 1.126 115.715 114.554 0.057 0.000 2.995 45 T HA 0.072 4.426 4.350 0.006 0.000 0.269 45 T C 2.004 176.705 174.700 0.002 0.000 1.091 45 T CA 1.007 63.123 62.100 0.025 0.000 1.128 45 T CB -0.386 68.494 68.868 0.021 0.000 0.891 45 T HN 0.538 nan 8.240 nan 0.000 0.492 46 G N 0.519 109.315 108.800 -0.007 0.000 3.233 46 G HA2 0.223 4.186 3.960 0.006 0.000 0.227 46 G HA3 0.223 4.186 3.960 0.006 0.000 0.227 46 G C 0.106 174.981 174.900 -0.042 0.000 1.175 46 G CA -0.362 44.718 45.100 -0.034 0.000 0.781 46 G HN 0.518 nan 8.290 nan 0.000 0.542 47 E N -1.240 118.949 120.200 -0.017 0.000 2.360 47 E HA -0.312 4.042 4.350 0.006 0.000 0.238 47 E C 1.824 178.423 176.600 -0.002 0.000 1.186 47 E CA 0.016 56.408 56.400 -0.013 0.000 0.719 47 E CB -1.270 28.416 29.700 -0.023 0.000 1.236 47 E HN 0.515 nan 8.360 nan 0.000 0.386 48 A N -0.010 122.818 122.820 0.013 0.000 1.896 48 A HA -0.346 3.977 4.320 0.006 0.000 0.220 48 A C 2.202 179.890 177.584 0.172 0.000 1.206 48 A CA 2.256 54.347 52.037 0.091 0.000 0.647 48 A CB -0.560 18.543 19.000 0.173 0.000 0.828 48 A HN 0.409 nan 8.150 nan 0.000 0.455 49 S N -0.530 115.217 115.700 0.078 0.000 2.380 49 S HA -0.162 4.311 4.470 0.006 0.000 0.229 49 S C 1.752 176.374 174.600 0.037 0.000 1.043 49 S CA 1.915 60.134 58.200 0.031 0.000 1.038 49 S CB -0.699 62.471 63.200 -0.051 0.000 0.872 49 S HN 0.928 nan 8.310 nan 0.000 0.456 50 T N -0.489 114.084 114.554 0.031 0.000 3.223 50 T HA 0.506 4.860 4.350 0.006 0.000 0.259 50 T C 0.005 174.729 174.700 0.040 0.000 1.015 50 T CA -0.242 61.872 62.100 0.023 0.000 0.908 50 T CB -0.486 68.382 68.868 0.000 0.000 1.054 50 T HN 0.114 nan 8.240 nan 0.000 0.567 51 L N 2.452 123.727 121.223 0.087 0.000 2.349 51 L HA 0.519 4.862 4.340 0.006 0.000 0.278 51 L C 0.667 177.640 176.870 0.172 0.000 0.996 51 L CA -1.052 53.855 54.840 0.111 0.000 0.825 51 L CB 1.925 44.043 42.059 0.099 0.000 1.243 51 L HN 0.312 nan 8.230 nan 0.000 0.412 52 S N 2.769 118.539 115.700 0.117 0.000 2.563 52 S HA -0.027 4.446 4.470 0.006 0.000 0.269 52 S C 1.174 175.854 174.600 0.132 0.000 1.364 52 S CA -0.140 58.119 58.200 0.098 0.000 1.010 52 S CB 0.696 63.940 63.200 0.075 0.000 0.877 52 S HN 0.833 nan 8.310 nan 0.000 0.549 53 M N 0.487 120.123 119.600 0.060 0.000 2.149 53 M HA -0.131 4.353 4.480 0.006 0.000 0.261 53 M C 2.248 178.615 176.300 0.112 0.000 1.064 53 M CA 2.094 57.414 55.300 0.034 0.000 1.102 53 M CB -0.432 32.154 32.600 -0.023 0.000 1.369 53 M HN 0.986 nan 8.290 nan 0.000 0.408 54 E N 0.122 120.379 120.200 0.096 0.000 2.110 54 E HA -0.235 4.119 4.350 0.006 0.000 0.193 54 E C 1.573 178.262 176.600 0.149 0.000 0.988 54 E CA 1.576 58.036 56.400 0.101 0.000 0.804 54 E CB -0.012 29.736 29.700 0.080 0.000 0.745 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 E N -0.704 119.603 120.200 0.177 0.000 2.208 55 E HA -0.143 4.210 4.350 0.006 0.000 0.193 55 E C 2.101 178.835 176.600 0.222 0.000 0.988 55 E CA 0.322 56.852 56.400 0.217 0.000 0.828 55 E CB -0.115 29.685 29.700 0.168 0.000 0.763 55 E HN 0.387 nan 8.360 nan 0.000 0.478 56 H N 0.526 119.655 119.070 0.098 0.000 2.290 56 H HA -0.100 4.459 4.556 0.006 0.000 0.298 56 H C 2.079 177.462 175.328 0.092 0.000 1.087 56 H CA 1.931 58.030 56.048 0.085 0.000 1.291 56 H CB 0.235 30.038 29.762 0.068 0.000 1.369 56 H HN 0.114 nan 8.280 nan 0.000 0.492 57 T N 0.481 115.171 114.554 0.227 0.000 2.674 57 T HA -0.170 4.183 4.350 0.006 0.000 0.265 57 T C 2.075 176.842 174.700 0.111 0.000 1.039 57 T CA 1.398 63.582 62.100 0.139 0.000 1.150 57 T CB -0.284 68.646 68.868 0.103 0.000 0.864 57 T HN 0.355 nan 8.240 nan 0.000 0.427 58 Q N 0.108 119.984 119.800 0.127 0.000 2.077 58 Q HA -0.135 4.209 4.340 0.006 0.000 0.206 58 Q C 2.406 178.507 176.000 0.168 0.000 0.989 58 Q CA 1.580 57.436 55.803 0.089 0.000 0.853 58 Q CB -0.330 28.483 28.738 0.125 0.000 0.907 58 Q HN 0.343 nan 8.270 nan 0.000 0.418 59 V N 0.551 120.645 119.914 0.300 0.000 2.358 59 V HA -0.261 3.863 4.120 0.006 0.000 0.246 59 V C 2.132 178.317 176.094 0.151 0.000 1.047 59 V CA 1.302 63.784 62.300 0.304 0.000 1.035 59 V CB -0.518 31.398 31.823 0.154 0.000 0.658 59 V HN 0.422 nan 8.190 nan 0.000 0.452 60 I N 0.773 121.398 120.570 0.092 0.000 2.286 60 I HA -0.243 3.930 4.170 0.006 0.000 0.248 60 I C 2.490 178.638 176.117 0.052 0.000 1.115 60 I CA 2.091 63.426 61.300 0.058 0.000 1.392 60 I CB -1.059 36.977 38.000 0.059 0.000 1.065 60 I HN 0.503 nan 8.210 nan 0.000 0.418 61 K N 1.180 121.609 120.400 0.049 0.000 2.116 61 K HA -0.193 4.131 4.320 0.006 0.000 0.203 61 K C 1.998 178.605 176.600 0.012 0.000 1.052 61 K CA 1.202 57.501 56.287 0.019 0.000 0.952 61 K CB -0.037 32.461 32.500 -0.003 0.000 0.729 61 K HN -0.025 nan 8.250 nan 0.000 0.446 62 E N 1.387 121.602 120.200 0.025 0.000 2.051 62 E HA -0.121 4.232 4.350 0.006 0.000 0.192 62 E C 1.844 178.482 176.600 0.063 0.000 0.991 62 E CA 1.511 57.930 56.400 0.032 0.000 0.799 62 E CB -0.196 29.568 29.700 0.107 0.000 0.748 62 E HN 0.429 nan 8.360 nan 0.000 0.449 63 I N 0.252 120.871 120.570 0.082 0.000 2.286 63 I HA -0.251 3.923 4.170 0.006 0.000 0.248 63 I C 1.928 178.068 176.117 0.038 0.000 1.115 63 I CA 0.564 61.902 61.300 0.064 0.000 1.392 63 I CB -0.163 37.869 38.000 0.054 0.000 1.065 63 I HN 0.225 nan 8.210 nan 0.000 0.418 64 I N 0.402 120.989 120.570 0.028 0.000 2.252 64 I HA -0.244 3.929 4.170 0.006 0.000 0.245 64 I C 2.641 178.767 176.117 0.015 0.000 1.102 64 I CA 1.336 62.646 61.300 0.017 0.000 1.385 64 I CB -1.059 36.949 38.000 0.013 0.000 1.064 64 I HN 0.300 nan 8.210 nan 0.000 0.414 65 R N 0.866 121.374 120.500 0.013 0.000 2.070 65 R HA -0.132 4.211 4.340 0.006 0.000 0.233 65 R C 2.269 178.578 176.300 0.016 0.000 1.137 65 R CA 1.629 57.734 56.100 0.008 0.000 0.945 65 R CB -0.187 30.110 30.300 -0.004 0.000 0.845 65 R HN 0.126 nan 8.270 nan 0.000 0.430 66 V N 1.229 121.160 119.914 0.028 0.000 2.626 66 V HA -0.163 3.961 4.120 0.006 0.000 0.252 66 V C 2.402 178.519 176.094 0.038 0.000 1.067 66 V CA 1.663 63.986 62.300 0.038 0.000 1.081 66 V CB -0.433 31.425 31.823 0.059 0.000 0.686 66 V HN 0.547 nan 8.190 nan 0.000 0.468 67 A N 0.255 123.094 122.820 0.032 0.000 1.929 67 A HA -0.146 4.178 4.320 0.006 0.000 0.216 67 A C 1.368 178.964 177.584 0.019 0.000 1.176 67 A CA 1.168 53.221 52.037 0.027 0.000 0.628 67 A CB -0.555 18.456 19.000 0.017 0.000 0.816 67 A HN 0.702 nan 8.150 nan 0.000 0.444 68 N N -0.958 117.751 118.700 0.016 0.000 2.696 68 N HA -0.212 4.532 4.740 0.006 0.000 0.256 68 N C 0.185 175.701 175.510 0.009 0.000 1.031 68 N CA 1.113 54.169 53.050 0.011 0.000 0.730 68 N CB -1.215 37.280 38.487 0.013 0.000 0.894 68 N HN 0.436 nan 8.380 nan 0.000 0.544 69 K N -1.624 118.780 120.400 0.006 0.000 3.445 69 K HA -0.288 4.036 4.320 0.006 0.000 0.316 69 K C 1.149 177.751 176.600 0.003 0.000 1.278 69 K CA 1.709 57.999 56.287 0.004 0.000 0.976 69 K CB -1.090 31.412 32.500 0.004 0.000 1.238 69 K HN 0.747 nan 8.250 nan 0.000 0.430 70 R N 0.532 121.036 120.500 0.005 0.000 2.148 70 R HA 0.007 4.350 4.340 0.006 0.000 0.223 70 R C 1.257 177.557 176.300 0.000 0.000 1.088 70 R CA 1.337 57.439 56.100 0.004 0.000 0.985 70 R CB -0.058 30.247 30.300 0.008 0.000 0.880 70 R HN 0.281 nan 8.270 nan 0.000 0.451 71 I N -2.134 118.434 120.570 -0.003 0.000 2.802 71 I HA 0.454 4.627 4.170 0.006 0.000 0.298 71 I C -3.055 173.052 176.117 -0.016 0.000 1.176 71 I CA -3.503 57.790 61.300 -0.011 0.000 1.025 71 I CB 1.643 39.633 38.000 -0.017 0.000 1.243 71 I HN -0.221 nan 8.210 nan 0.000 0.424 72 P HA 0.352 nan 4.420 nan 0.000 0.272 72 P C -0.914 176.363 177.300 -0.037 0.000 1.223 72 P CA -0.114 62.972 63.100 -0.025 0.000 0.784 72 P CB 1.420 33.105 31.700 -0.025 0.000 0.923 73 I N 3.203 123.755 120.570 -0.031 0.000 2.406 73 I HA 0.391 4.564 4.170 0.006 0.000 0.290 73 I C 0.502 176.596 176.117 -0.037 0.000 0.999 73 I CA -0.933 60.346 61.300 -0.035 0.000 1.124 73 I CB 1.264 39.254 38.000 -0.017 0.000 1.289 73 I HN 0.285 nan 8.210 nan 0.000 0.441 74 I N 4.974 125.510 120.570 -0.056 0.000 2.378 74 I HA 0.508 4.681 4.170 0.006 0.000 0.291 74 I C 0.353 176.451 176.117 -0.032 0.000 0.992 74 I CA -0.599 60.669 61.300 -0.053 0.000 1.154 74 I CB 1.940 39.881 38.000 -0.098 0.000 1.315 74 I HN 0.628 nan 8.210 nan 0.000 0.448 75 A N 4.785 127.604 122.820 -0.001 0.000 2.290 75 A HA 0.676 5.000 4.320 0.006 0.000 0.310 75 A C 0.386 177.999 177.584 0.049 0.000 1.202 75 A CA -0.486 51.565 52.037 0.024 0.000 0.837 75 A CB 0.647 19.675 19.000 0.047 0.000 1.139 75 A HN 0.843 nan 8.150 nan 0.000 0.509 76 G N 1.218 110.052 108.800 0.056 0.000 2.360 76 G HA2 0.423 4.386 3.960 0.006 0.000 0.279 76 G HA3 0.423 4.386 3.960 0.006 0.000 0.279 76 G C 0.587 175.599 174.900 0.187 0.000 1.189 76 G CA 0.539 45.705 45.100 0.109 0.000 0.941 76 G HN 1.219 nan 8.290 nan 0.000 0.445 77 T N -0.059 114.609 114.554 0.190 0.000 3.337 77 T HA 0.394 4.748 4.350 0.006 0.000 0.299 77 T C 0.986 175.796 174.700 0.183 0.000 0.998 77 T CA 0.180 62.394 62.100 0.191 0.000 0.948 77 T CB 0.367 69.314 68.868 0.132 0.000 1.170 77 T HN 0.661 nan 8.240 nan 0.000 0.508 78 G N 0.777 109.716 108.800 0.232 0.000 2.594 78 G HA2 0.609 4.572 3.960 0.006 0.000 0.243 78 G HA3 0.609 4.572 3.960 0.006 0.000 0.243 78 G C -0.275 174.754 174.900 0.215 0.000 1.229 78 G CA -0.099 45.145 45.100 0.240 0.000 0.843 78 G HN 1.011 nan 8.290 nan 0.000 0.578 79 A N 0.803 123.700 122.820 0.128 0.000 2.608 79 A HA 0.560 4.884 4.320 0.006 0.000 0.292 79 A C 0.381 177.804 177.584 -0.268 0.000 1.066 79 A CA -0.324 51.728 52.037 0.026 0.000 0.676 79 A CB 1.106 20.130 19.000 0.040 0.000 1.277 79 A HN 0.822 nan 8.150 nan 0.000 0.413 80 N N 0.105 118.487 118.700 -0.531 0.000 2.336 80 N HA 0.055 4.798 4.740 0.006 0.000 0.189 80 N C 0.180 175.494 175.510 -0.326 0.000 1.113 80 N CA 0.803 53.473 53.050 -0.632 0.000 0.858 80 N CB 0.569 38.567 38.487 -0.814 0.000 0.970 80 N HN 0.593 nan 8.380 nan 0.000 0.471 81 S N -0.820 114.780 115.700 -0.167 0.000 2.478 81 S HA 0.360 4.834 4.470 0.006 0.000 0.312 81 S C 0.668 175.275 174.600 0.011 0.000 1.094 81 S CA -0.540 57.614 58.200 -0.075 0.000 1.081 81 S CB 1.194 64.371 63.200 -0.037 0.000 1.007 81 S HN 0.129 nan 8.310 nan 0.000 0.475 82 T N 4.476 119.064 114.554 0.057 0.000 2.737 82 T HA -0.059 4.295 4.350 0.006 0.000 0.265 82 T C 1.866 176.581 174.700 0.025 0.000 1.038 82 T CA 1.192 63.375 62.100 0.139 0.000 1.144 82 T CB -0.264 68.699 68.868 0.158 0.000 0.866 82 T HN 0.527 nan 8.240 nan 0.000 0.434 83 R N 1.395 121.900 120.500 0.007 0.000 2.120 83 R HA -0.071 4.272 4.340 0.006 0.000 0.234 83 R C 2.203 178.499 176.300 -0.007 0.000 1.123 83 R CA 1.487 57.583 56.100 -0.007 0.000 0.975 83 R CB -0.303 29.993 30.300 -0.007 0.000 0.866 83 R HN 0.646 nan 8.270 nan 0.000 0.446 84 E N -1.126 119.073 120.200 -0.002 0.000 2.435 84 E HA 0.038 4.392 4.350 0.006 0.000 0.195 84 E C 1.412 178.012 176.600 -0.000 0.000 1.029 84 E CA 0.974 57.371 56.400 -0.005 0.000 0.865 84 E CB 0.025 29.720 29.700 -0.007 0.000 0.833 84 E HN 0.249 nan 8.360 nan 0.000 0.510 85 A N 0.836 123.663 122.820 0.012 0.000 1.975 85 A HA 0.111 4.434 4.320 0.006 0.000 0.215 85 A C 2.154 179.734 177.584 -0.007 0.000 1.170 85 A CA 0.697 52.745 52.037 0.019 0.000 0.656 85 A CB -0.419 18.605 19.000 0.039 0.000 0.821 85 A HN 0.326 nan 8.150 nan 0.000 0.449 86 I N -0.284 120.271 120.570 -0.025 0.000 2.286 86 I HA -0.252 3.921 4.170 0.006 0.000 0.248 86 I C 2.453 178.564 176.117 -0.011 0.000 1.115 86 I CA 1.447 62.730 61.300 -0.027 0.000 1.392 86 I CB -0.275 37.705 38.000 -0.034 0.000 1.065 86 I HN 0.426 nan 8.210 nan 0.000 0.418 87 E N 0.753 120.949 120.200 -0.008 0.000 2.028 87 E HA -0.206 4.147 4.350 0.006 0.000 0.191 87 E C 2.312 178.913 176.600 0.003 0.000 0.988 87 E CA 1.126 57.524 56.400 -0.004 0.000 0.799 87 E CB -0.134 29.561 29.700 -0.008 0.000 0.755 87 E HN 0.396 nan 8.360 nan 0.000 0.447 88 L N 0.785 122.009 121.223 0.001 0.000 2.127 88 L HA -0.222 4.121 4.340 0.006 0.000 0.211 88 L C 2.441 179.337 176.870 0.042 0.000 1.089 88 L CA 1.217 56.066 54.840 0.015 0.000 0.757 88 L CB -0.396 41.669 42.059 0.009 0.000 0.899 88 L HN 0.239 nan 8.230 nan 0.000 0.434 89 T N -1.318 113.256 114.554 0.033 0.000 2.809 89 T HA -0.159 4.195 4.350 0.006 0.000 0.260 89 T C 1.924 176.640 174.700 0.026 0.000 1.039 89 T CA 0.763 62.884 62.100 0.036 0.000 1.141 89 T CB -0.020 68.863 68.868 0.024 0.000 0.869 89 T HN 0.193 nan 8.240 nan 0.000 0.437 90 K N 1.029 121.438 120.400 0.016 0.000 2.044 90 K HA -0.140 4.183 4.320 0.006 0.000 0.210 90 K C 2.598 179.209 176.600 0.018 0.000 1.049 90 K CA 1.468 57.762 56.287 0.012 0.000 0.927 90 K CB -0.386 32.117 32.500 0.006 0.000 0.713 90 K HN 0.296 nan 8.250 nan 0.000 0.443 91 A N 1.002 123.836 122.820 0.023 0.000 1.908 91 A HA -0.174 4.149 4.320 0.006 0.000 0.218 91 A C 2.292 179.898 177.584 0.038 0.000 1.181 91 A CA 2.094 54.150 52.037 0.030 0.000 0.627 91 A CB -0.672 18.351 19.000 0.038 0.000 0.818 91 A HN 0.440 nan 8.150 nan 0.000 0.445 92 A N -0.283 122.564 122.820 0.045 0.000 1.902 92 A HA -0.150 4.173 4.320 0.006 0.000 0.217 92 A C 2.123 179.725 177.584 0.030 0.000 1.181 92 A CA 2.038 54.102 52.037 0.046 0.000 0.623 92 A CB -0.437 18.596 19.000 0.055 0.000 0.818 92 A HN 0.603 nan 8.150 nan 0.000 0.443 93 K N -0.299 120.116 120.400 0.024 0.000 1.985 93 K HA -0.201 4.123 4.320 0.006 0.000 0.210 93 K C 1.414 178.023 176.600 0.015 0.000 1.047 93 K CA 1.707 58.004 56.287 0.017 0.000 0.932 93 K CB -0.330 32.178 32.500 0.013 0.000 0.716 93 K HN 0.311 nan 8.250 nan 0.000 0.439 94 D N 0.875 121.284 120.400 0.014 0.000 2.203 94 D HA -0.195 4.448 4.640 0.006 0.000 0.199 94 D C 1.701 178.009 176.300 0.012 0.000 0.997 94 D CA 1.142 55.149 54.000 0.012 0.000 0.863 94 D CB -0.050 40.757 40.800 0.012 0.000 0.928 94 D HN 0.308 nan 8.370 nan 0.000 0.458 95 L N -0.643 120.590 121.223 0.017 0.000 2.591 95 L HA 0.153 4.497 4.340 0.006 0.000 0.228 95 L C 1.239 178.117 176.870 0.013 0.000 1.133 95 L CA 0.264 55.113 54.840 0.016 0.000 0.880 95 L CB 0.030 42.104 42.059 0.025 0.000 1.033 95 L HN 0.082 nan 8.230 nan 0.000 0.450 96 G N 0.380 109.187 108.800 0.012 0.000 2.212 96 G HA2 -0.217 3.746 3.960 0.006 0.000 0.255 96 G HA3 -0.217 3.746 3.960 0.006 0.000 0.255 96 G C 0.259 175.164 174.900 0.009 0.000 1.062 96 G CA 0.014 45.119 45.100 0.009 0.000 0.815 96 G HN 0.472 nan 8.290 nan 0.000 0.497 97 A N -0.440 122.388 122.820 0.012 0.000 2.340 97 A HA 0.627 4.950 4.320 0.006 0.000 0.268 97 A C 1.188 178.775 177.584 0.005 0.000 1.100 97 A CA 0.415 52.458 52.037 0.009 0.000 0.803 97 A CB 0.481 19.490 19.000 0.015 0.000 1.043 97 A HN 0.197 nan 8.150 nan 0.000 0.488 98 D N 0.272 120.671 120.400 -0.002 0.000 2.277 98 D HA 0.284 4.927 4.640 0.006 0.000 0.208 98 D C 0.724 177.023 176.300 -0.002 0.000 0.962 98 D CA 1.783 55.782 54.000 -0.003 0.000 0.865 98 D CB 0.223 41.017 40.800 -0.009 0.000 0.939 98 D HN 0.731 nan 8.370 nan 0.000 0.510 99 A N -0.408 122.409 122.820 -0.005 0.000 2.564 99 A HA 0.710 5.034 4.320 0.006 0.000 0.291 99 A C -1.736 175.851 177.584 0.004 0.000 1.102 99 A CA -0.238 51.798 52.037 -0.002 0.000 0.660 99 A CB 1.231 20.224 19.000 -0.013 0.000 1.283 99 A HN 0.030 nan 8.150 nan 0.000 0.430 100 A N -0.116 122.713 122.820 0.016 0.000 2.359 100 A HA 0.675 4.999 4.320 0.006 0.000 0.303 100 A C -1.372 176.240 177.584 0.047 0.000 1.066 100 A CA -0.389 51.670 52.037 0.037 0.000 0.730 100 A CB 1.091 20.124 19.000 0.054 0.000 1.211 100 A HN 1.826 nan 8.150 nan 0.000 0.439 101 L N 3.006 124.260 121.223 0.052 0.000 2.264 101 L HA 0.718 5.061 4.340 0.006 0.000 0.289 101 L C -1.415 175.562 176.870 0.179 0.000 1.044 101 L CA -0.227 54.657 54.840 0.073 0.000 0.807 101 L CB 0.804 42.859 42.059 -0.007 0.000 1.192 101 L HN 0.546 nan 8.230 nan 0.000 0.425 102 L N 6.245 127.620 121.223 0.253 0.000 2.343 102 L HA 0.492 4.836 4.340 0.006 0.000 0.278 102 L C -0.077 177.062 176.870 0.448 0.000 0.996 102 L CA -0.334 54.713 54.840 0.346 0.000 0.831 102 L CB 1.649 43.937 42.059 0.382 0.000 1.232 102 L HN 0.381 nan 8.230 nan 0.000 0.413 103 V N 2.653 122.814 119.914 0.411 0.000 3.051 103 V HA 0.303 4.427 4.120 0.006 0.000 0.306 103 V C 0.732 176.969 176.094 0.238 0.000 1.083 103 V CA -0.157 62.299 62.300 0.259 0.000 1.104 103 V CB 1.706 33.587 31.823 0.097 0.000 1.027 103 V HN 0.949 nan 8.190 nan 0.000 0.483 104 T N 4.883 119.534 114.554 0.162 0.000 2.926 104 T HA 0.272 4.626 4.350 0.006 0.000 0.307 104 T C -2.558 172.076 174.700 -0.110 0.000 1.059 104 T CA -1.107 61.046 62.100 0.089 0.000 1.122 104 T CB 0.598 69.517 68.868 0.085 0.000 0.972 104 T HN 0.621 nan 8.240 nan 0.000 0.545 105 P HA 0.098 nan 4.420 nan 0.000 0.261 105 P C -0.774 176.318 177.300 -0.347 0.000 1.173 105 P CA 0.104 62.879 63.100 -0.542 0.000 0.760 105 P CB -0.088 31.240 31.700 -0.620 0.000 0.783 106 Y N 2.230 122.507 120.300 -0.039 0.000 2.488 106 Y HA 0.440 4.993 4.550 0.006 0.000 0.325 106 Y C 1.439 177.403 175.900 0.107 0.000 1.204 106 Y CA -1.365 56.743 58.100 0.013 0.000 1.229 106 Y CB -0.066 38.407 38.460 0.023 0.000 1.274 106 Y HN 0.531 nan 8.280 nan 0.000 0.493 107 Y N 1.241 121.636 120.300 0.158 0.000 2.742 107 Y HA -0.483 4.071 4.550 0.006 0.000 0.485 107 Y C 1.410 177.317 175.900 0.011 0.000 1.119 107 Y CA 2.621 60.776 58.100 0.092 0.000 2.917 107 Y CB -1.434 37.120 38.460 0.156 0.000 0.951 107 Y HN 0.863 nan 8.280 nan 0.000 0.562 108 N N 1.662 120.338 118.700 -0.040 0.000 2.575 108 N HA -0.026 4.717 4.740 0.006 0.000 0.192 108 N C 0.168 175.579 175.510 -0.166 0.000 1.200 108 N CA 0.660 53.620 53.050 -0.150 0.000 0.897 108 N CB -0.246 38.205 38.487 -0.059 0.000 0.990 108 N HN 0.521 nan 8.380 nan 0.000 0.449 109 K N 0.780 121.089 120.400 -0.152 0.000 3.213 109 K HA -0.134 4.189 4.320 0.006 0.000 0.266 109 K C -1.953 174.588 176.600 -0.098 0.000 0.911 109 K CA 0.172 56.389 56.287 -0.117 0.000 0.684 109 K CB -1.062 31.367 32.500 -0.120 0.000 1.402 109 K HN 0.547 nan 8.250 nan 0.000 0.465 110 P HA -0.097 nan 4.420 nan 0.000 0.270 110 P C 0.460 177.729 177.300 -0.052 0.000 1.221 110 P CA 0.331 63.376 63.100 -0.092 0.000 0.788 110 P CB 0.460 32.078 31.700 -0.137 0.000 0.904 111 T N -1.411 113.126 114.554 -0.030 0.000 2.770 111 T HA 0.075 4.429 4.350 0.006 0.000 0.281 111 T C 1.427 176.137 174.700 0.017 0.000 0.981 111 T CA -0.383 61.712 62.100 -0.008 0.000 0.955 111 T CB 0.311 69.178 68.868 -0.002 0.000 1.060 111 T HN 0.306 nan 8.240 nan 0.000 0.531 112 Q N -0.078 119.739 119.800 0.028 0.000 2.119 112 Q HA -0.080 4.263 4.340 0.006 0.000 0.201 112 Q C 2.111 178.170 176.000 0.098 0.000 0.972 112 Q CA 1.651 57.489 55.803 0.058 0.000 0.847 112 Q CB -0.550 28.210 28.738 0.038 0.000 0.903 112 Q HN 0.882 nan 8.270 nan 0.000 0.433 113 E N 0.288 120.531 120.200 0.073 0.000 2.268 113 E HA -0.086 4.267 4.350 0.006 0.000 0.195 113 E C 1.804 178.499 176.600 0.159 0.000 0.995 113 E CA 1.239 57.706 56.400 0.112 0.000 0.836 113 E CB -0.455 29.280 29.700 0.058 0.000 0.763 113 E HN 0.369 nan 8.360 nan 0.000 0.491 114 G N 0.237 109.091 108.800 0.091 0.000 2.396 114 G HA2 -0.148 3.815 3.960 0.006 0.000 0.214 114 G HA3 -0.148 3.815 3.960 0.006 0.000 0.214 114 G C 1.527 176.471 174.900 0.075 0.000 1.166 114 G CA 0.529 45.664 45.100 0.058 0.000 0.793 114 G HN 0.288 nan 8.290 nan 0.000 0.533 115 L N -0.721 120.554 121.223 0.087 0.000 2.079 115 L HA -0.100 4.244 4.340 0.006 0.000 0.210 115 L C 2.572 179.599 176.870 0.262 0.000 1.081 115 L CA 1.271 56.186 54.840 0.124 0.000 0.752 115 L CB -0.474 41.692 42.059 0.177 0.000 0.896 115 L HN 0.309 nan 8.230 nan 0.000 0.433 116 Y N 0.727 121.114 120.300 0.144 0.000 2.114 116 Y HA -0.265 4.288 4.550 0.006 0.000 0.284 116 Y C 2.807 178.781 175.900 0.123 0.000 1.143 116 Y CA 1.548 59.737 58.100 0.148 0.000 1.135 116 Y CB -0.168 38.344 38.460 0.086 0.000 0.980 116 Y HN 0.115 nan 8.280 nan 0.000 0.499 117 Q N -0.592 119.252 119.800 0.072 0.000 2.124 117 Q HA -0.249 4.095 4.340 0.006 0.000 0.202 117 Q C 2.198 178.161 176.000 -0.063 0.000 0.977 117 Q CA 2.028 57.806 55.803 -0.042 0.000 0.850 117 Q CB -0.910 27.869 28.738 0.067 0.000 0.901 117 Q HN 0.713 nan 8.270 nan 0.000 0.429 118 H N -0.136 118.856 119.070 -0.130 0.000 2.267 118 H HA -0.184 4.376 4.556 0.006 0.000 0.297 118 H C 1.566 176.764 175.328 -0.218 0.000 1.080 118 H CA 1.998 57.917 56.048 -0.215 0.000 1.278 118 H CB -0.338 29.217 29.762 -0.344 0.000 1.365 118 H HN 0.173 nan 8.280 nan 0.000 0.489 119 Y N 0.810 121.000 120.300 -0.184 0.000 2.200 119 Y HA -0.100 4.454 4.550 0.006 0.000 0.290 119 Y C 2.801 178.552 175.900 -0.248 0.000 1.137 119 Y CA 1.573 59.528 58.100 -0.241 0.000 1.163 119 Y CB -0.387 38.022 38.460 -0.086 0.000 0.988 119 Y HN 0.241 nan 8.280 nan 0.000 0.518 120 K N 0.117 120.421 120.400 -0.161 0.000 2.097 120 K HA -0.177 4.146 4.320 0.006 0.000 0.206 120 K C 2.254 178.763 176.600 -0.151 0.000 1.049 120 K CA 1.117 57.263 56.287 -0.235 0.000 0.933 120 K CB -0.240 31.968 32.500 -0.486 0.000 0.717 120 K HN 0.259 nan 8.250 nan 0.000 0.442 121 A N 1.296 124.025 122.820 -0.152 0.000 1.902 121 A HA -0.134 4.190 4.320 0.006 0.000 0.217 121 A C 2.040 179.559 177.584 -0.109 0.000 1.181 121 A CA 1.434 53.402 52.037 -0.114 0.000 0.623 121 A CB -0.494 18.442 19.000 -0.107 0.000 0.818 121 A HN 0.333 nan 8.150 nan 0.000 0.443 122 I N -0.408 120.074 120.570 -0.147 0.000 2.353 122 I HA -0.204 3.969 4.170 0.006 0.000 0.248 122 I C 2.918 179.002 176.117 -0.056 0.000 1.119 122 I CA 0.896 62.128 61.300 -0.113 0.000 1.417 122 I CB -0.351 37.558 38.000 -0.152 0.000 1.078 122 I HN 0.335 nan 8.210 nan 0.000 0.421 123 A N 0.561 123.354 122.820 -0.046 0.000 1.902 123 A HA -0.210 4.113 4.320 0.006 0.000 0.217 123 A C 2.221 179.788 177.584 -0.029 0.000 1.181 123 A CA 1.652 53.672 52.037 -0.028 0.000 0.623 123 A CB -0.510 18.472 19.000 -0.030 0.000 0.818 123 A HN 0.426 nan 8.150 nan 0.000 0.443 124 E N -0.661 119.514 120.200 -0.040 0.000 2.216 124 E HA 0.036 4.389 4.350 0.006 0.000 0.192 124 E C 2.066 178.651 176.600 -0.026 0.000 0.988 124 E CA 0.648 57.030 56.400 -0.031 0.000 0.834 124 E CB -0.135 29.544 29.700 -0.036 0.000 0.772 124 E HN 0.616 nan 8.360 nan 0.000 0.479 125 A N 0.604 123.406 122.820 -0.031 0.000 2.072 125 A HA 0.070 4.393 4.320 0.006 0.000 0.216 125 A C 0.790 178.364 177.584 -0.017 0.000 1.156 125 A CA 0.390 52.412 52.037 -0.025 0.000 0.701 125 A CB 0.572 19.553 19.000 -0.033 0.000 0.816 125 A HN 0.034 nan 8.150 nan 0.000 0.458 126 V N 0.206 120.110 119.914 -0.016 0.000 2.686 126 V HA 0.370 4.493 4.120 0.006 0.000 0.306 126 V C -0.989 175.103 176.094 -0.004 0.000 1.065 126 V CA -0.727 61.569 62.300 -0.007 0.000 0.894 126 V CB 1.817 33.638 31.823 -0.003 0.000 1.004 126 V HN 0.297 nan 8.190 nan 0.000 0.424 127 E N 4.094 124.293 120.200 -0.001 0.000 1.998 127 E HA 0.631 4.984 4.350 0.006 0.000 0.257 127 E C -1.171 175.431 176.600 0.003 0.000 1.038 127 E CA 0.001 56.401 56.400 -0.000 0.000 0.869 127 E CB 0.618 30.318 29.700 -0.000 0.000 1.135 127 E HN 0.608 nan 8.360 nan 0.000 0.430 128 L N 3.793 125.019 121.223 0.005 0.000 2.506 128 L HA 0.609 4.953 4.340 0.006 0.000 0.257 128 L C -2.724 174.152 176.870 0.010 0.000 0.964 128 L CA -2.019 52.826 54.840 0.008 0.000 0.836 128 L CB 2.394 44.460 42.059 0.012 0.000 1.384 128 L HN 0.201 nan 8.230 nan 0.000 0.410 129 P HA 0.270 nan 4.420 nan 0.000 0.267 129 P C -1.256 176.054 177.300 0.016 0.000 1.209 129 P CA 0.327 63.435 63.100 0.013 0.000 0.763 129 P CB 0.360 32.069 31.700 0.015 0.000 0.816 130 L N 4.576 125.808 121.223 0.015 0.000 2.329 130 L HA 0.543 4.886 4.340 0.006 0.000 0.279 130 L C -0.173 176.704 176.870 0.011 0.000 1.014 130 L CA -0.916 53.935 54.840 0.019 0.000 0.814 130 L CB 1.398 43.469 42.059 0.020 0.000 1.257 130 L HN 0.200 nan 8.230 nan 0.000 0.424 131 I N 3.221 123.806 120.570 0.025 0.000 2.433 131 I HA 0.379 4.552 4.170 0.006 0.000 0.292 131 I C 0.185 176.318 176.117 0.026 0.000 1.001 131 I CA -0.186 61.133 61.300 0.032 0.000 1.119 131 I CB 1.571 39.599 38.000 0.046 0.000 1.289 131 I HN 0.340 nan 8.210 nan 0.000 0.438 132 L N 4.572 125.768 121.223 -0.045 0.000 2.479 132 L HA 0.339 4.682 4.340 0.006 0.000 0.248 132 L C -0.893 176.086 176.870 0.182 0.000 1.205 132 L CA -0.596 54.196 54.840 -0.079 0.000 0.817 132 L CB 0.307 42.207 42.059 -0.264 0.000 1.162 132 L HN 0.533 nan 8.230 nan 0.000 0.486 133 Y N 1.560 121.910 120.300 0.082 0.000 2.278 133 Y HA 0.317 4.870 4.550 0.005 0.000 0.328 133 Y C -1.211 174.767 175.900 0.129 0.000 1.166 133 Y CA -1.763 56.401 58.100 0.108 0.000 1.211 133 Y CB 0.801 39.335 38.460 0.124 0.000 1.167 133 Y HN 0.576 nan 8.280 nan 0.000 0.434 134 N N 3.927 122.778 118.700 0.251 0.000 2.425 134 N HA 0.558 5.302 4.740 0.006 0.000 0.268 134 N C -1.584 173.936 175.510 0.017 0.000 0.991 134 N CA -0.129 52.966 53.050 0.076 0.000 0.931 134 N CB 1.659 40.203 38.487 0.094 0.000 1.130 134 N HN 0.442 nan 8.380 nan 0.000 0.493 135 V N 6.796 126.647 119.914 -0.106 0.000 2.850 135 V HA 0.333 4.456 4.120 0.006 0.000 0.284 135 V C -2.031 174.032 176.094 -0.052 0.000 0.940 135 V CA -1.285 60.966 62.300 -0.081 0.000 1.131 135 V CB 1.170 32.880 31.823 -0.188 0.000 1.024 135 V HN 0.610 nan 8.190 nan 0.000 0.513 136 P HA -0.186 nan 4.420 nan 0.000 0.219 136 P C 1.664 178.965 177.300 0.001 0.000 1.153 136 P CA 2.260 65.357 63.100 -0.004 0.000 0.865 136 P CB 0.134 31.835 31.700 0.002 0.000 0.788 137 G N -0.785 108.016 108.800 0.001 0.000 2.442 137 G HA2 -0.249 3.715 3.960 0.006 0.000 0.219 137 G HA3 -0.249 3.715 3.960 0.006 0.000 0.219 137 G C 1.599 176.507 174.900 0.014 0.000 1.141 137 G CA 0.674 45.779 45.100 0.008 0.000 0.763 137 G HN 0.287 nan 8.290 nan 0.000 0.554 138 R N -0.349 120.154 120.500 0.007 0.000 2.105 138 R HA 0.044 4.388 4.340 0.006 0.000 0.214 138 R C 2.991 179.312 176.300 0.034 0.000 1.091 138 R CA 1.451 57.556 56.100 0.008 0.000 1.007 138 R CB -0.533 29.757 30.300 -0.017 0.000 0.912 138 R HN 0.471 nan 8.270 nan 0.000 0.450 139 T N -2.664 111.914 114.554 0.040 0.000 2.942 139 T HA 0.083 4.437 4.350 0.006 0.000 0.265 139 T C 1.641 176.390 174.700 0.082 0.000 1.062 139 T CA 1.097 63.259 62.100 0.102 0.000 1.139 139 T CB 0.198 69.104 68.868 0.063 0.000 0.883 139 T HN 0.423 nan 8.240 nan 0.000 0.468 140 G N 0.577 109.399 108.800 0.037 0.000 2.195 140 G HA2 -0.201 3.762 3.960 0.006 0.000 0.246 140 G HA3 -0.201 3.762 3.960 0.006 0.000 0.246 140 G C 0.130 175.025 174.900 -0.008 0.000 0.984 140 G CA 0.123 45.230 45.100 0.013 0.000 0.633 140 G HN 1.291 nan 8.290 nan 0.000 0.525 141 V N -2.203 117.710 119.914 -0.002 0.000 3.074 141 V HA 0.883 5.007 4.120 0.006 0.000 0.314 141 V C -0.823 175.274 176.094 0.005 0.000 1.117 141 V CA -0.902 61.393 62.300 -0.007 0.000 1.014 141 V CB 2.236 34.050 31.823 -0.015 0.000 1.057 141 V HN 0.135 nan 8.190 nan 0.000 0.438 142 D N 1.560 121.966 120.400 0.011 0.000 2.402 142 D HA 0.303 4.946 4.640 0.006 0.000 0.252 142 D C -0.768 175.554 176.300 0.036 0.000 1.294 142 D CA -0.308 53.704 54.000 0.020 0.000 0.948 142 D CB 1.525 42.332 40.800 0.012 0.000 1.202 142 D HN 0.717 nan 8.370 nan 0.000 0.561 143 L N 3.154 124.412 121.223 0.058 0.000 2.562 143 L HA 0.101 4.444 4.340 0.006 0.000 0.271 143 L C 0.660 177.563 176.870 0.056 0.000 1.167 143 L CA 0.069 54.958 54.840 0.082 0.000 0.917 143 L CB 0.322 42.454 42.059 0.122 0.000 1.187 143 L HN 0.423 nan 8.230 nan 0.000 0.482 144 S N 3.230 118.958 115.700 0.047 0.000 2.592 144 S HA 0.121 4.595 4.470 0.006 0.000 0.271 144 S C 1.059 175.675 174.600 0.026 0.000 1.326 144 S CA -0.766 57.451 58.200 0.029 0.000 1.024 144 S CB 1.112 64.324 63.200 0.020 0.000 0.921 144 S HN 0.698 nan 8.310 nan 0.000 0.527 145 N N 1.973 120.681 118.700 0.013 0.000 2.060 145 N HA -0.152 4.591 4.740 0.006 0.000 0.195 145 N C 1.090 176.605 175.510 0.008 0.000 1.028 145 N CA 1.843 54.897 53.050 0.007 0.000 0.861 145 N CB -0.829 37.656 38.487 -0.003 0.000 1.029 145 N HN 0.711 nan 8.380 nan 0.000 0.428 146 D N -0.027 120.375 120.400 0.005 0.000 2.103 146 D HA -0.120 4.524 4.640 0.006 0.000 0.190 146 D C 1.804 178.111 176.300 0.010 0.000 0.997 146 D CA 1.569 55.569 54.000 -0.000 0.000 0.833 146 D CB -0.813 39.983 40.800 -0.008 0.000 0.961 146 D HN 0.270 nan 8.370 nan 0.000 0.447 147 T N 0.678 115.248 114.554 0.027 0.000 2.737 147 T HA -0.160 4.193 4.350 0.006 0.000 0.269 147 T C 1.950 176.701 174.700 0.085 0.000 1.040 147 T CA 1.680 63.818 62.100 0.063 0.000 1.142 147 T CB -0.345 68.579 68.868 0.094 0.000 0.861 147 T HN 0.237 nan 8.240 nan 0.000 0.456 148 A N 0.863 123.715 122.820 0.053 0.000 1.930 148 A HA 0.009 4.333 4.320 0.006 0.000 0.217 148 A C 2.588 180.187 177.584 0.025 0.000 1.175 148 A CA 1.058 53.114 52.037 0.030 0.000 0.627 148 A CB -0.881 18.125 19.000 0.011 0.000 0.815 148 A HN 0.364 nan 8.150 nan 0.000 0.443 149 V N -0.110 119.816 119.914 0.020 0.000 2.343 149 V HA -0.262 3.861 4.120 0.006 0.000 0.247 149 V C 2.615 178.727 176.094 0.030 0.000 1.051 149 V CA 2.239 64.546 62.300 0.012 0.000 1.036 149 V CB -0.777 31.047 31.823 0.001 0.000 0.654 149 V HN 0.539 nan 8.190 nan 0.000 0.451 150 R N -0.556 119.972 120.500 0.046 0.000 2.081 150 R HA -0.112 4.232 4.340 0.006 0.000 0.235 150 R C 2.222 178.624 176.300 0.170 0.000 1.131 150 R CA 1.502 57.647 56.100 0.075 0.000 0.960 150 R CB -0.298 30.016 30.300 0.022 0.000 0.856 150 R HN 0.428 nan 8.270 nan 0.000 0.436 151 L N -0.344 120.983 121.223 0.173 0.000 2.291 151 L HA -0.019 4.324 4.340 0.006 0.000 0.214 151 L C 2.390 179.289 176.870 0.049 0.000 1.120 151 L CA 0.570 55.489 54.840 0.132 0.000 0.799 151 L CB -0.250 41.849 42.059 0.066 0.000 0.925 151 L HN 0.223 nan 8.230 nan 0.000 0.446 152 A N -0.284 122.555 122.820 0.032 0.000 2.070 152 A HA -0.162 4.161 4.320 0.006 0.000 0.220 152 A C 2.081 179.676 177.584 0.019 0.000 1.159 152 A CA 1.134 53.176 52.037 0.009 0.000 0.656 152 A CB -0.233 18.767 19.000 -0.001 0.000 0.800 152 A HN 0.323 nan 8.150 nan 0.000 0.453 153 E N -0.044 120.180 120.200 0.040 0.000 2.265 153 E HA -0.086 4.268 4.350 0.006 0.000 0.196 153 E C 0.296 176.917 176.600 0.035 0.000 0.996 153 E CA 0.418 56.842 56.400 0.040 0.000 0.832 153 E CB -0.324 29.412 29.700 0.060 0.000 0.756 153 E HN 0.678 nan 8.360 nan 0.000 0.491 154 I N 3.671 124.261 120.570 0.033 0.000 2.363 154 I HA -0.022 4.152 4.170 0.006 0.000 0.292 154 I C -1.147 174.973 176.117 0.005 0.000 1.075 154 I CA -1.552 59.758 61.300 0.016 0.000 1.333 154 I CB 0.872 38.872 38.000 0.001 0.000 1.415 154 I HN -0.148 nan 8.210 nan 0.000 0.502 155 P HA -0.263 nan 4.420 nan 0.000 0.219 155 P C 0.642 177.942 177.300 0.001 0.000 1.161 155 P CA 1.792 64.894 63.100 0.003 0.000 0.909 155 P CB -0.195 31.507 31.700 0.004 0.000 0.793 156 N N -0.686 118.013 118.700 -0.001 0.000 2.313 156 N HA 0.037 4.780 4.740 0.006 0.000 0.207 156 N C 0.173 175.681 175.510 -0.004 0.000 1.141 156 N CA -0.092 52.957 53.050 -0.001 0.000 0.830 156 N CB -0.515 37.972 38.487 0.000 0.000 1.008 156 N HN 0.243 nan 8.380 nan 0.000 0.481 157 I N 1.925 122.488 120.570 -0.013 0.000 2.307 157 I HA 0.051 4.224 4.170 0.006 0.000 0.287 157 I C 1.158 177.265 176.117 -0.017 0.000 1.054 157 I CA -0.620 60.662 61.300 -0.030 0.000 1.218 157 I CB 1.537 39.502 38.000 -0.058 0.000 1.398 157 I HN -0.078 nan 8.210 nan 0.000 0.475 158 V N 2.519 122.434 119.914 0.002 0.000 3.621 158 V HA 0.601 4.724 4.120 0.006 0.000 0.285 158 V C 0.665 176.783 176.094 0.041 0.000 1.346 158 V CA 0.349 62.661 62.300 0.021 0.000 1.104 158 V CB -0.195 31.651 31.823 0.038 0.000 0.913 158 V HN 0.708 nan 8.190 nan 0.000 0.432 159 G N -0.459 108.370 108.800 0.049 0.000 2.550 159 G HA2 0.648 4.612 3.960 0.006 0.000 0.293 159 G HA3 0.648 4.612 3.960 0.006 0.000 0.293 159 G C -1.956 172.988 174.900 0.074 0.000 1.402 159 G CA -0.239 44.912 45.100 0.085 0.000 0.784 159 G HN 0.460 nan 8.290 nan 0.000 0.482 160 I N -0.045 120.588 120.570 0.104 0.000 2.627 160 I HA 0.504 4.678 4.170 0.006 0.000 0.288 160 I C -0.804 175.410 176.117 0.162 0.000 1.202 160 I CA -0.836 60.523 61.300 0.097 0.000 1.050 160 I CB 1.877 39.894 38.000 0.029 0.000 1.264 160 I HN 0.477 nan 8.210 nan 0.000 0.429 161 K N 6.200 126.709 120.400 0.182 0.000 2.310 161 K HA 0.160 4.484 4.320 0.006 0.000 0.290 161 K C -0.808 175.913 176.600 0.202 0.000 1.077 161 K CA -0.301 56.075 56.287 0.148 0.000 0.922 161 K CB 0.541 32.985 32.500 -0.092 0.000 1.057 161 K HN 0.490 nan 8.250 nan 0.000 0.479 162 D N 4.123 124.605 120.400 0.137 0.000 2.412 162 D HA 0.208 4.852 4.640 0.006 0.000 0.224 162 D C -0.101 176.265 176.300 0.110 0.000 1.093 162 D CA -0.287 53.781 54.000 0.114 0.000 0.850 162 D CB 1.446 42.275 40.800 0.049 0.000 1.046 162 D HN 0.597 nan 8.370 nan 0.000 0.507 163 A N 2.888 125.803 122.820 0.158 0.000 2.387 163 A HA 0.053 4.376 4.320 0.006 0.000 0.234 163 A C 1.821 179.434 177.584 0.050 0.000 1.253 163 A CA 0.484 52.598 52.037 0.129 0.000 0.894 163 A CB -0.327 18.827 19.000 0.257 0.000 0.963 163 A HN 0.597 nan 8.150 nan 0.000 0.508 164 T N -3.270 111.305 114.554 0.035 0.000 2.759 164 T HA 0.131 4.485 4.350 0.006 0.000 0.269 164 T C 1.791 176.480 174.700 -0.019 0.000 1.042 164 T CA 1.576 63.679 62.100 0.006 0.000 1.140 164 T CB -0.628 68.242 68.868 0.004 0.000 0.864 164 T HN 1.631 nan 8.240 nan 0.000 0.455 165 G N 1.199 109.983 108.800 -0.027 0.000 2.179 165 G HA2 -0.238 3.725 3.960 0.006 0.000 0.260 165 G HA3 -0.238 3.725 3.960 0.006 0.000 0.260 165 G C -0.113 174.757 174.900 -0.049 0.000 0.977 165 G CA 0.204 45.273 45.100 -0.050 0.000 0.641 165 G HN 0.717 nan 8.290 nan 0.000 0.533 166 D N 0.998 121.376 120.400 -0.038 0.000 2.402 166 D HA 0.425 5.068 4.640 0.006 0.000 0.235 166 D C 1.782 178.052 176.300 -0.051 0.000 1.226 166 D CA 0.130 54.107 54.000 -0.038 0.000 0.918 166 D CB 1.032 41.817 40.800 -0.026 0.000 1.043 166 D HN 0.047 nan 8.370 nan 0.000 0.506 167 V N 6.088 125.961 119.914 -0.068 0.000 2.261 167 V HA -0.172 3.952 4.120 0.006 0.000 0.246 167 V C -0.669 175.382 176.094 -0.073 0.000 1.047 167 V CA 1.433 63.679 62.300 -0.089 0.000 1.015 167 V CB -1.206 30.542 31.823 -0.125 0.000 0.642 167 V HN 0.478 nan 8.190 nan 0.000 0.446 168 P HA -0.232 nan 4.420 nan 0.000 0.215 168 P C 1.764 179.039 177.300 -0.042 0.000 1.163 168 P CA 2.010 65.081 63.100 -0.048 0.000 0.894 168 P CB -0.154 31.523 31.700 -0.038 0.000 0.791 169 R N -0.282 120.197 120.500 -0.035 0.000 2.127 169 R HA -0.073 4.271 4.340 0.006 0.000 0.238 169 R C 2.224 178.505 176.300 -0.031 0.000 1.134 169 R CA 2.212 58.295 56.100 -0.028 0.000 0.975 169 R CB -1.583 28.704 30.300 -0.021 0.000 0.865 169 R HN 0.142 nan 8.270 nan 0.000 0.447 170 G N 0.828 109.604 108.800 -0.040 0.000 2.403 170 G HA2 -0.258 3.706 3.960 0.006 0.000 0.216 170 G HA3 -0.258 3.706 3.960 0.006 0.000 0.216 170 G C 1.369 176.239 174.900 -0.052 0.000 1.154 170 G CA 0.667 45.741 45.100 -0.044 0.000 0.784 170 G HN 0.421 nan 8.290 nan 0.000 0.538 171 K N 0.762 121.127 120.400 -0.057 0.000 2.097 171 K HA 0.108 4.432 4.320 0.006 0.000 0.205 171 K C 2.666 179.238 176.600 -0.046 0.000 1.050 171 K CA 1.185 57.437 56.287 -0.058 0.000 0.938 171 K CB -0.288 32.175 32.500 -0.063 0.000 0.718 171 K HN 0.175 nan 8.250 nan 0.000 0.442 172 A N 1.659 124.455 122.820 -0.039 0.000 1.898 172 A HA -0.135 4.188 4.320 0.006 0.000 0.216 172 A C 2.071 179.637 177.584 -0.030 0.000 1.181 172 A CA 1.266 53.284 52.037 -0.032 0.000 0.620 172 A CB -0.569 18.415 19.000 -0.027 0.000 0.819 172 A HN 0.401 nan 8.150 nan 0.000 0.442 173 L N 0.063 121.268 121.223 -0.031 0.000 2.017 173 L HA -0.116 4.228 4.340 0.006 0.000 0.208 173 L C 2.205 179.052 176.870 -0.037 0.000 1.073 173 L CA 1.823 56.645 54.840 -0.029 0.000 0.745 173 L CB -0.455 41.588 42.059 -0.027 0.000 0.894 173 L HN 0.428 nan 8.230 nan 0.000 0.432 174 I N -0.201 120.341 120.570 -0.047 0.000 2.226 174 I HA -0.290 3.883 4.170 0.006 0.000 0.245 174 I C 2.065 178.154 176.117 -0.046 0.000 1.100 174 I CA 1.436 62.703 61.300 -0.056 0.000 1.374 174 I CB -0.592 37.369 38.000 -0.065 0.000 1.057 174 I HN 0.327 nan 8.210 nan 0.000 0.413 175 D N 1.143 121.520 120.400 -0.040 0.000 2.097 175 D HA -0.143 4.501 4.640 0.006 0.000 0.197 175 D C 2.297 178.580 176.300 -0.029 0.000 0.984 175 D CA 1.588 55.568 54.000 -0.033 0.000 0.826 175 D CB -0.358 40.424 40.800 -0.030 0.000 0.973 175 D HN 0.326 nan 8.370 nan 0.000 0.460 176 A N 0.984 123.788 122.820 -0.027 0.000 1.903 176 A HA -0.156 4.168 4.320 0.006 0.000 0.219 176 A C 1.280 178.851 177.584 -0.022 0.000 1.191 176 A CA 1.028 53.051 52.037 -0.022 0.000 0.638 176 A CB -0.896 18.092 19.000 -0.020 0.000 0.823 176 A HN 0.242 nan 8.150 nan 0.000 0.451 177 L N 0.519 121.727 121.223 -0.026 0.000 2.326 177 L HA 0.230 4.573 4.340 0.006 0.000 0.278 177 L C 0.808 177.661 176.870 -0.030 0.000 1.092 177 L CA -0.687 54.137 54.840 -0.027 0.000 0.810 177 L CB 0.366 42.405 42.059 -0.034 0.000 1.153 177 L HN 0.282 nan 8.230 nan 0.000 0.439 178 N N 1.380 120.065 118.700 -0.025 0.000 2.332 178 N HA 0.072 4.815 4.740 0.006 0.000 0.285 178 N C 0.883 176.373 175.510 -0.032 0.000 1.292 178 N CA 0.394 53.428 53.050 -0.026 0.000 0.947 178 N CB 0.454 38.929 38.487 -0.020 0.000 1.084 178 N HN 0.839 nan 8.380 nan 0.000 0.529 179 G N 0.214 108.995 108.800 -0.031 0.000 3.340 179 G HA2 -0.072 3.891 3.960 0.006 0.000 0.240 179 G HA3 -0.072 3.891 3.960 0.006 0.000 0.240 179 G C 1.144 176.023 174.900 -0.034 0.000 1.327 179 G CA -0.021 45.055 45.100 -0.039 0.000 1.170 179 G HN 0.474 nan 8.290 nan 0.000 0.520 180 K N -0.558 119.824 120.400 -0.029 0.000 2.211 180 K HA -0.026 4.298 4.320 0.006 0.000 0.204 180 K C 0.994 177.579 176.600 -0.025 0.000 1.047 180 K CA 0.916 57.190 56.287 -0.022 0.000 0.935 180 K CB -0.112 32.378 32.500 -0.017 0.000 0.728 180 K HN 0.632 nan 8.250 nan 0.000 0.452 181 M N -3.030 116.546 119.600 -0.040 0.000 2.523 181 M HA 0.342 4.826 4.480 0.006 0.000 0.287 181 M C -1.754 174.493 176.300 -0.088 0.000 1.160 181 M CA -0.627 54.646 55.300 -0.046 0.000 0.902 181 M CB 1.543 34.122 32.600 -0.035 0.000 1.752 181 M HN -0.160 nan 8.290 nan 0.000 0.504 182 A N 1.926 124.675 122.820 -0.119 0.000 2.346 182 A HA 0.721 5.044 4.320 0.006 0.000 0.252 182 A C -0.650 176.737 177.584 -0.329 0.000 1.089 182 A CA -0.511 51.360 52.037 -0.276 0.000 0.797 182 A CB 0.575 19.335 19.000 -0.399 0.000 1.047 182 A HN 0.948 nan 8.150 nan 0.000 0.494 183 V N 1.422 121.051 119.914 -0.474 0.000 2.482 183 V HA 0.387 4.510 4.120 0.006 0.000 0.295 183 V C -1.500 174.312 176.094 -0.471 0.000 1.026 183 V CA -0.293 61.810 62.300 -0.328 0.000 0.856 183 V CB 0.930 32.646 31.823 -0.178 0.000 1.001 183 V HN 0.743 nan 8.190 nan 0.000 0.424 184 Y N 1.710 121.993 120.300 -0.027 0.000 2.409 184 Y HA 0.595 5.148 4.550 0.006 0.000 0.339 184 Y C 0.754 176.635 175.900 -0.032 0.000 1.033 184 Y CA -0.483 57.596 58.100 -0.034 0.000 1.094 184 Y CB 2.130 40.560 38.460 -0.050 0.000 1.210 184 Y HN 0.604 nan 8.280 nan 0.000 0.456 185 S N 0.762 116.533 115.700 0.119 0.000 2.580 185 S HA 0.514 4.987 4.470 0.006 0.000 0.274 185 S C 0.808 175.437 174.600 0.049 0.000 1.329 185 S CA 0.158 58.390 58.200 0.052 0.000 1.036 185 S CB 0.427 63.638 63.200 0.018 0.000 0.919 185 S HN 0.982 nan 8.310 nan 0.000 0.515 186 G N 1.951 110.772 108.800 0.035 0.000 3.829 186 G HA2 0.227 4.190 3.960 0.006 0.000 0.279 186 G HA3 0.227 4.190 3.960 0.006 0.000 0.279 186 G C -0.668 174.242 174.900 0.017 0.000 1.008 186 G CA -0.315 44.807 45.100 0.037 0.000 0.840 186 G HN 0.683 nan 8.290 nan 0.000 0.474 187 D N 0.067 120.449 120.400 -0.031 0.000 2.420 187 D HA 0.258 4.901 4.640 0.006 0.000 0.255 187 D C 0.788 177.012 176.300 -0.127 0.000 1.185 187 D CA -0.513 53.423 54.000 -0.107 0.000 0.904 187 D CB 0.992 41.729 40.800 -0.105 0.000 1.102 187 D HN -0.148 nan 8.370 nan 0.000 0.534 188 D N 2.515 122.818 120.400 -0.161 0.000 2.172 188 D HA -0.243 4.401 4.640 0.006 0.000 0.196 188 D C 1.562 177.559 176.300 -0.504 0.000 0.999 188 D CA 1.256 55.058 54.000 -0.331 0.000 0.856 188 D CB 0.296 40.885 40.800 -0.351 0.000 0.934 188 D HN 0.810 nan 8.370 nan 0.000 0.453 189 E N 0.169 120.210 120.200 -0.266 0.000 2.208 189 E HA -0.106 4.248 4.350 0.006 0.000 0.193 189 E C 1.738 178.455 176.600 0.195 0.000 0.988 189 E CA 1.397 57.812 56.400 0.026 0.000 0.828 189 E CB -0.269 29.509 29.700 0.131 0.000 0.763 189 E HN 0.272 nan 8.360 nan 0.000 0.478 190 T N -2.454 112.115 114.554 0.025 0.000 3.037 190 T HA 0.394 4.748 4.350 0.006 0.000 0.251 190 T C 2.044 176.647 174.700 -0.162 0.000 1.079 190 T CA 0.283 62.332 62.100 -0.085 0.000 1.067 190 T CB 0.340 69.139 68.868 -0.114 0.000 0.948 190 T HN 0.236 nan 8.240 nan 0.000 0.496 191 A N 3.107 125.908 122.820 -0.032 0.000 1.896 191 A HA -0.171 4.152 4.320 0.006 0.000 0.220 191 A C 2.263 179.862 177.584 0.025 0.000 1.206 191 A CA 2.200 54.237 52.037 -0.001 0.000 0.647 191 A CB -1.707 17.317 19.000 0.041 0.000 0.828 191 A HN 0.902 nan 8.150 nan 0.000 0.455 192 W N 0.211 121.514 121.300 0.005 0.000 2.325 192 W HA -0.184 4.478 4.660 0.003 0.000 0.299 192 W C 1.373 177.900 176.519 0.012 0.000 1.215 192 W CA 1.395 58.754 57.345 0.022 0.000 1.244 192 W CB -1.204 28.282 29.460 0.044 0.000 1.140 192 W HN 0.532 nan 8.180 nan 0.000 0.523 193 E N 0.647 120.269 120.200 -0.963 0.000 2.072 193 E HA -0.155 4.199 4.350 0.006 0.000 0.190 193 E C 2.494 178.868 176.600 -0.377 0.000 0.982 193 E CA 0.964 56.842 56.400 -0.870 0.000 0.803 193 E CB -0.428 28.660 29.700 -1.019 0.000 0.755 193 E HN 0.094 nan 8.360 nan 0.000 0.453 194 L N 0.624 121.680 121.223 -0.278 0.000 2.046 194 L HA -0.180 4.163 4.340 0.006 0.000 0.208 194 L C 2.326 179.134 176.870 -0.103 0.000 1.077 194 L CA 1.544 56.289 54.840 -0.157 0.000 0.747 194 L CB -0.342 41.649 42.059 -0.114 0.000 0.896 194 L HN 0.314 nan 8.230 nan 0.000 0.432 195 M N -0.886 118.676 119.600 -0.064 0.000 2.117 195 M HA -0.259 4.225 4.480 0.006 0.000 0.262 195 M C 2.261 178.545 176.300 -0.026 0.000 1.065 195 M CA 1.532 56.819 55.300 -0.022 0.000 1.114 195 M CB -0.287 32.334 32.600 0.034 0.000 1.361 195 M HN 0.217 nan 8.290 nan 0.000 0.408 196 L N 0.024 121.229 121.223 -0.030 0.000 2.079 196 L HA -0.216 4.128 4.340 0.006 0.000 0.210 196 L C 1.961 178.804 176.870 -0.046 0.000 1.081 196 L CA 1.130 55.957 54.840 -0.021 0.000 0.752 196 L CB -0.543 41.500 42.059 -0.026 0.000 0.896 196 L HN 0.341 nan 8.230 nan 0.000 0.433 197 L N -0.954 120.222 121.223 -0.079 0.000 2.627 197 L HA 0.117 4.461 4.340 0.006 0.000 0.233 197 L C 1.439 178.271 176.870 -0.063 0.000 1.144 197 L CA 0.660 55.456 54.840 -0.074 0.000 0.892 197 L CB -0.259 41.743 42.059 -0.095 0.000 1.039 197 L HN 0.458 nan 8.230 nan 0.000 0.442 198 G N -1.125 107.640 108.800 -0.058 0.000 2.705 198 G HA2 -0.155 3.809 3.960 0.006 0.000 0.193 198 G HA3 -0.155 3.809 3.960 0.006 0.000 0.193 198 G C 0.495 175.348 174.900 -0.080 0.000 1.015 198 G CA -0.266 44.797 45.100 -0.061 0.000 0.743 198 G HN 0.383 nan 8.290 nan 0.000 0.476 199 A N 0.548 123.315 122.820 -0.088 0.000 2.577 199 A HA 0.435 4.758 4.320 0.006 0.000 0.233 199 A C 0.755 178.271 177.584 -0.113 0.000 1.076 199 A CA 1.523 53.488 52.037 -0.120 0.000 0.767 199 A CB 0.066 19.015 19.000 -0.084 0.000 1.017 199 A HN 0.373 nan 8.150 nan 0.000 0.511 200 D N -0.427 119.852 120.400 -0.201 0.000 2.363 200 D HA 0.441 5.085 4.640 0.006 0.000 0.214 200 D C 0.584 176.920 176.300 0.061 0.000 1.093 200 D CA 1.270 55.195 54.000 -0.126 0.000 0.837 200 D CB 0.600 41.252 40.800 -0.247 0.000 0.948 200 D HN 0.930 nan 8.370 nan 0.000 0.507 201 G N 0.200 109.076 108.800 0.127 0.000 2.317 201 G HA2 0.253 4.217 3.960 0.006 0.000 0.293 201 G HA3 0.253 4.217 3.960 0.006 0.000 0.293 201 G C -2.002 173.037 174.900 0.231 0.000 1.287 201 G CA -0.938 44.311 45.100 0.248 0.000 0.850 201 G HN -0.007 nan 8.290 nan 0.000 0.515 202 N N -0.189 118.601 118.700 0.150 0.000 2.533 202 N HA 0.410 5.154 4.740 0.006 0.000 0.289 202 N C -0.716 174.804 175.510 0.016 0.000 1.103 202 N CA -0.657 52.445 53.050 0.087 0.000 0.877 202 N CB 1.170 39.698 38.487 0.067 0.000 1.419 202 N HN 0.509 nan 8.380 nan 0.000 0.517 203 I N 1.900 122.454 120.570 -0.026 0.000 2.357 203 I HA 0.062 4.235 4.170 0.006 0.000 0.300 203 I C 0.699 176.787 176.117 -0.048 0.000 1.159 203 I CA 0.022 61.258 61.300 -0.107 0.000 1.339 203 I CB 0.008 37.886 38.000 -0.202 0.000 1.458 203 I HN 0.371 nan 8.210 nan 0.000 0.577 204 S N 4.048 119.737 115.700 -0.020 0.000 2.585 204 S HA 0.409 4.882 4.470 0.006 0.000 0.277 204 S C 0.887 175.523 174.600 0.060 0.000 1.241 204 S CA -0.696 57.525 58.200 0.036 0.000 1.041 204 S CB 1.738 64.973 63.200 0.057 0.000 0.987 204 S HN 0.347 nan 8.310 nan 0.000 0.512 205 V N 3.506 123.496 119.914 0.126 0.000 2.490 205 V HA -0.016 4.108 4.120 0.006 0.000 0.238 205 V C 2.398 178.569 176.094 0.129 0.000 1.056 205 V CA 1.574 63.944 62.300 0.117 0.000 1.075 205 V CB -1.133 30.779 31.823 0.149 0.000 0.746 205 V HN 0.961 nan 8.190 nan 0.000 0.479 206 T N 1.363 116.036 114.554 0.199 0.000 2.848 206 T HA -0.231 4.123 4.350 0.006 0.000 0.269 206 T C 1.821 176.628 174.700 0.177 0.000 1.081 206 T CA 1.525 63.760 62.100 0.225 0.000 1.125 206 T CB -0.457 68.652 68.868 0.402 0.000 0.848 206 T HN 0.522 nan 8.240 nan 0.000 0.503 207 A N 1.775 124.688 122.820 0.155 0.000 2.178 207 A HA -0.075 4.248 4.320 0.006 0.000 0.218 207 A C 2.194 179.923 177.584 0.241 0.000 1.157 207 A CA 0.879 53.003 52.037 0.145 0.000 0.689 207 A CB -0.439 18.615 19.000 0.090 0.000 0.787 207 A HN 0.485 nan 8.150 nan 0.000 0.465 208 N N -0.308 118.527 118.700 0.225 0.000 2.409 208 N HA -0.059 4.684 4.740 0.006 0.000 0.179 208 N C 1.337 177.024 175.510 0.296 0.000 1.032 208 N CA 1.728 54.959 53.050 0.302 0.000 0.898 208 N CB 0.067 38.668 38.487 0.190 0.000 0.971 208 N HN 0.761 nan 8.380 nan 0.000 0.441 209 I N -3.892 116.808 120.570 0.217 0.000 4.456 209 I HA 0.400 4.574 4.170 0.006 0.000 0.329 209 I C 0.563 176.800 176.117 0.201 0.000 1.313 209 I CA -0.029 61.406 61.300 0.225 0.000 1.205 209 I CB 0.594 38.675 38.000 0.136 0.000 1.179 209 I HN -0.202 nan 8.210 nan 0.000 0.419 210 A N 2.239 125.131 122.820 0.119 0.000 3.253 210 A HA 0.592 4.915 4.320 0.006 0.000 0.290 210 A C -1.728 175.847 177.584 -0.015 0.000 0.950 210 A CA -0.896 51.175 52.037 0.056 0.000 0.986 210 A CB -0.352 18.679 19.000 0.052 0.000 1.104 210 A HN 0.160 nan 8.150 nan 0.000 0.481 211 P HA -0.273 nan 4.420 nan 0.000 0.215 211 P C 1.378 178.588 177.300 -0.151 0.000 1.157 211 P CA 1.774 64.748 63.100 -0.209 0.000 0.868 211 P CB 0.176 31.482 31.700 -0.657 0.000 0.788 212 K N 0.100 120.394 120.400 -0.178 0.000 2.103 212 K HA 0.041 4.364 4.320 0.006 0.000 0.204 212 K C 2.290 178.862 176.600 -0.046 0.000 1.052 212 K CA 1.278 57.501 56.287 -0.105 0.000 0.945 212 K CB -1.028 31.413 32.500 -0.099 0.000 0.722 212 K HN -0.078 nan 8.250 nan 0.000 0.443 213 A N 1.594 124.396 122.820 -0.031 0.000 1.883 213 A HA -0.123 4.200 4.320 0.006 0.000 0.217 213 A C 2.293 179.883 177.584 0.011 0.000 1.186 213 A CA 1.724 53.755 52.037 -0.009 0.000 0.624 213 A CB -0.538 18.458 19.000 -0.006 0.000 0.822 213 A HN 0.360 nan 8.150 nan 0.000 0.444 214 M N 0.084 119.700 119.600 0.027 0.000 2.229 214 M HA -0.077 4.406 4.480 0.006 0.000 0.264 214 M C 2.308 178.632 176.300 0.039 0.000 1.063 214 M CA 1.511 56.846 55.300 0.059 0.000 1.114 214 M CB -1.260 31.389 32.600 0.081 0.000 1.387 214 M HN 0.481 nan 8.290 nan 0.000 0.420 215 S N 0.725 116.431 115.700 0.010 0.000 2.359 215 S HA -0.199 4.275 4.470 0.006 0.000 0.222 215 S C 1.679 176.289 174.600 0.016 0.000 1.038 215 S CA 1.605 59.807 58.200 0.005 0.000 1.051 215 S CB -0.409 62.779 63.200 -0.020 0.000 0.944 215 S HN 0.527 nan 8.310 nan 0.000 0.433 216 E N 0.521 120.726 120.200 0.009 0.000 2.049 216 E HA -0.156 4.198 4.350 0.006 0.000 0.198 216 E C 2.172 178.790 176.600 0.030 0.000 1.007 216 E CA 1.434 57.842 56.400 0.013 0.000 0.809 216 E CB -0.431 29.270 29.700 0.003 0.000 0.749 216 E HN 0.243 nan 8.360 nan 0.000 0.450 217 V N 1.050 120.988 119.914 0.040 0.000 2.287 217 V HA -0.326 3.797 4.120 0.006 0.000 0.248 217 V C 2.488 178.636 176.094 0.090 0.000 1.053 217 V CA 1.739 64.079 62.300 0.066 0.000 1.027 217 V CB -0.426 31.448 31.823 0.086 0.000 0.646 217 V HN 0.491 nan 8.190 nan 0.000 0.447 218 C N -0.167 119.182 119.300 0.081 0.000 2.432 218 C HA -0.075 4.388 4.460 0.006 0.000 0.277 218 C C 3.079 178.108 174.990 0.064 0.000 1.249 218 C CA 0.683 59.750 59.018 0.081 0.000 1.725 218 C CB -1.372 26.410 27.740 0.070 0.000 2.028 218 C HN 0.646 nan 8.230 nan 0.000 0.477 219 A N 0.224 123.073 122.820 0.048 0.000 1.892 219 A HA -0.155 4.169 4.320 0.006 0.000 0.218 219 A C 2.311 179.920 177.584 0.041 0.000 1.188 219 A CA 2.404 54.463 52.037 0.037 0.000 0.631 219 A CB -0.876 18.140 19.000 0.025 0.000 0.822 219 A HN 0.370 nan 8.150 nan 0.000 0.447 220 V N -0.415 119.527 119.914 0.046 0.000 2.307 220 V HA -0.207 3.917 4.120 0.006 0.000 0.245 220 V C 3.059 179.193 176.094 0.068 0.000 1.045 220 V CA 1.958 64.288 62.300 0.050 0.000 1.024 220 V CB -1.098 30.754 31.823 0.047 0.000 0.651 220 V HN 0.633 nan 8.190 nan 0.000 0.449 221 A N 0.025 122.901 122.820 0.094 0.000 1.933 221 A HA -0.137 4.187 4.320 0.006 0.000 0.218 221 A C 2.074 179.699 177.584 0.067 0.000 1.175 221 A CA 1.530 53.635 52.037 0.112 0.000 0.628 221 A CB -0.439 18.658 19.000 0.162 0.000 0.814 221 A HN 0.428 nan 8.150 nan 0.000 0.444 222 I N -0.063 120.539 120.570 0.054 0.000 2.493 222 I HA -0.179 3.995 4.170 0.006 0.000 0.254 222 I C 2.641 178.773 176.117 0.025 0.000 1.160 222 I CA 1.341 62.660 61.300 0.031 0.000 1.445 222 I CB -1.537 36.481 38.000 0.030 0.000 1.086 222 I HN 0.351 nan 8.210 nan 0.000 0.433 223 A N 0.144 122.983 122.820 0.032 0.000 2.206 223 A HA -0.074 4.250 4.320 0.006 0.000 0.211 223 A C 1.174 178.775 177.584 0.027 0.000 1.158 223 A CA 0.348 52.401 52.037 0.026 0.000 0.761 223 A CB -0.173 18.843 19.000 0.026 0.000 0.801 223 A HN 0.381 nan 8.150 nan 0.000 0.473 224 K N -0.231 120.191 120.400 0.036 0.000 3.291 224 K HA -0.144 4.179 4.320 0.006 0.000 0.290 224 K C -0.616 176.013 176.600 0.047 0.000 1.235 224 K CA 0.918 57.227 56.287 0.037 0.000 0.848 224 K CB -2.006 30.507 32.500 0.021 0.000 1.295 224 K HN 0.616 nan 8.250 nan 0.000 0.497 225 D N 1.739 122.172 120.400 0.056 0.000 2.483 225 D HA 0.069 4.712 4.640 0.006 0.000 0.220 225 D C 1.264 177.614 176.300 0.084 0.000 1.173 225 D CA 0.121 54.155 54.000 0.056 0.000 0.964 225 D CB 0.555 41.382 40.800 0.045 0.000 1.046 225 D HN 0.322 nan 8.370 nan 0.000 0.517 226 E N 2.692 122.947 120.200 0.091 0.000 2.065 226 E HA -0.330 4.024 4.350 0.006 0.000 0.201 226 E C 1.547 178.229 176.600 0.138 0.000 1.016 226 E CA 1.781 58.264 56.400 0.138 0.000 0.818 226 E CB 0.035 29.800 29.700 0.108 0.000 0.749 226 E HN 0.494 nan 8.360 nan 0.000 0.453 227 Q N -0.340 119.509 119.800 0.081 0.000 2.119 227 Q HA -0.165 4.178 4.340 0.006 0.000 0.201 227 Q C 2.295 178.308 176.000 0.021 0.000 0.972 227 Q CA 1.732 57.564 55.803 0.049 0.000 0.847 227 Q CB -0.028 28.730 28.738 0.033 0.000 0.903 227 Q HN 0.432 nan 8.270 nan 0.000 0.433 228 Q N -1.050 118.765 119.800 0.026 0.000 2.123 228 Q HA -0.103 4.240 4.340 0.006 0.000 0.199 228 Q C 1.898 177.894 176.000 -0.006 0.000 0.966 228 Q CA 0.989 56.795 55.803 0.006 0.000 0.845 228 Q CB -0.059 28.687 28.738 0.013 0.000 0.907 228 Q HN 0.483 nan 8.270 nan 0.000 0.439 229 A N 1.202 124.043 122.820 0.036 0.000 1.902 229 A HA -0.215 4.108 4.320 0.006 0.000 0.217 229 A C 1.989 179.496 177.584 -0.128 0.000 1.181 229 A CA 1.562 53.630 52.037 0.052 0.000 0.623 229 A CB -0.441 18.688 19.000 0.214 0.000 0.818 229 A HN 0.216 nan 8.150 nan 0.000 0.443 230 K N -0.741 119.559 120.400 -0.166 0.000 2.097 230 K HA -0.148 4.175 4.320 0.006 0.000 0.206 230 K C 2.254 178.634 176.600 -0.367 0.000 1.049 230 K CA 1.898 57.890 56.287 -0.491 0.000 0.933 230 K CB -0.210 32.160 32.500 -0.217 0.000 0.717 230 K HN 0.686 nan 8.250 nan 0.000 0.442 231 T N -1.045 113.396 114.554 -0.188 0.000 2.937 231 T HA -0.003 4.350 4.350 0.006 0.000 0.260 231 T C 2.021 176.636 174.700 -0.141 0.000 1.051 231 T CA 0.380 62.394 62.100 -0.144 0.000 1.141 231 T CB -0.191 68.629 68.868 -0.080 0.000 0.879 231 T HN 0.131 nan 8.240 nan 0.000 0.459 232 L N 1.287 122.438 121.223 -0.120 0.000 2.131 232 L HA -0.015 4.329 4.340 0.006 0.000 0.210 232 L C 2.780 179.576 176.870 -0.122 0.000 1.092 232 L CA 1.611 56.396 54.840 -0.091 0.000 0.759 232 L CB -0.588 41.441 42.059 -0.049 0.000 0.903 232 L HN 0.384 nan 8.230 nan 0.000 0.435 233 N N -0.135 118.441 118.700 -0.207 0.000 2.300 233 N HA -0.139 4.604 4.740 0.006 0.000 0.179 233 N C 1.564 176.921 175.510 -0.255 0.000 1.016 233 N CA 0.789 53.693 53.050 -0.244 0.000 0.876 233 N CB 0.060 38.259 38.487 -0.480 0.000 0.979 233 N HN 0.120 nan 8.380 nan 0.000 0.432 234 N N 0.865 119.410 118.700 -0.258 0.000 2.120 234 N HA -0.090 4.654 4.740 0.006 0.000 0.188 234 N C 1.042 176.467 175.510 -0.141 0.000 1.024 234 N CA 0.849 53.785 53.050 -0.190 0.000 0.852 234 N CB -0.129 38.262 38.487 -0.159 0.000 1.003 234 N HN 0.355 nan 8.380 nan 0.000 0.424 235 K N 0.535 120.861 120.400 -0.123 0.000 2.362 235 K HA -0.077 4.247 4.320 0.006 0.000 0.202 235 K C 1.062 177.597 176.600 -0.108 0.000 1.045 235 K CA 0.757 56.988 56.287 -0.093 0.000 0.936 235 K CB 0.055 32.513 32.500 -0.071 0.000 0.747 235 K HN 0.395 nan 8.250 nan 0.000 0.467 236 I N -4.800 115.669 120.570 -0.167 0.000 4.160 236 I HA 0.264 4.437 4.170 0.006 0.000 0.325 236 I C 1.429 177.292 176.117 -0.423 0.000 1.455 236 I CA 0.056 61.213 61.300 -0.238 0.000 1.142 236 I CB -0.603 37.256 38.000 -0.234 0.000 1.262 236 I HN -0.219 nan 8.210 nan 0.000 0.483 237 A N 2.442 125.083 122.820 -0.297 0.000 1.917 237 A HA -0.227 4.096 4.320 0.006 0.000 0.219 237 A C 1.940 179.466 177.584 -0.096 0.000 1.182 237 A CA 2.253 54.167 52.037 -0.206 0.000 0.633 237 A CB -0.750 18.204 19.000 -0.078 0.000 0.819 237 A HN 0.512 nan 8.150 nan 0.000 0.448 238 N N -0.178 118.484 118.700 -0.063 0.000 2.120 238 N HA -0.126 4.618 4.740 0.006 0.000 0.188 238 N C 1.472 177.001 175.510 0.032 0.000 1.024 238 N CA 1.229 54.283 53.050 0.008 0.000 0.852 238 N CB -0.572 37.919 38.487 0.007 0.000 1.003 238 N HN 0.299 nan 8.380 nan 0.000 0.424 239 L N 1.463 122.666 121.223 -0.032 0.000 2.051 239 L HA -0.205 4.139 4.340 0.006 0.000 0.214 239 L C 2.106 179.071 176.870 0.159 0.000 1.076 239 L CA 1.674 56.526 54.840 0.020 0.000 0.758 239 L CB -1.222 40.810 42.059 -0.043 0.000 0.890 239 L HN 0.332 nan 8.230 nan 0.000 0.433 240 H N -1.543 117.614 119.070 0.145 0.000 2.387 240 H HA -0.145 4.414 4.556 0.005 0.000 0.299 240 H C 2.152 177.652 175.328 0.287 0.000 1.099 240 H CA 1.573 57.753 56.048 0.221 0.000 1.315 240 H CB -0.474 29.385 29.762 0.160 0.000 1.380 240 H HN 0.458 nan 8.280 nan 0.000 0.513 241 N N 0.390 119.281 118.700 0.317 0.000 2.132 241 N HA -0.093 4.650 4.740 0.006 0.000 0.187 241 N C 1.830 177.479 175.510 0.232 0.000 1.038 241 N CA 0.620 53.813 53.050 0.239 0.000 0.846 241 N CB -0.299 38.279 38.487 0.151 0.000 1.012 241 N HN 0.063 nan 8.380 nan 0.000 0.429 242 I N 0.641 121.308 120.570 0.162 0.000 2.454 242 I HA -0.061 4.112 4.170 0.006 0.000 0.254 242 I C 1.480 177.633 176.117 0.061 0.000 1.156 242 I CA 0.814 62.175 61.300 0.102 0.000 1.433 242 I CB -0.170 37.882 38.000 0.086 0.000 1.082 242 I HN 0.306 nan 8.210 nan 0.000 0.432 243 L N -1.123 120.149 121.223 0.083 0.000 2.622 243 L HA -0.069 4.274 4.340 0.006 0.000 0.233 243 L C 0.718 177.331 176.870 -0.428 0.000 1.156 243 L CA 0.500 55.263 54.840 -0.128 0.000 0.866 243 L CB -0.320 41.653 42.059 -0.143 0.000 0.980 243 L HN 0.195 nan 8.230 nan 0.000 0.448 244 F N -2.494 117.451 119.950 -0.007 0.000 2.772 244 F HA 0.064 4.594 4.527 0.006 0.000 0.316 244 F C 2.106 177.849 175.800 -0.095 0.000 1.114 244 F CA -0.502 57.480 58.000 -0.029 0.000 1.191 244 F CB -0.368 38.635 39.000 0.005 0.000 1.065 244 F HN 0.132 nan 8.300 nan 0.000 0.534 245 C N -0.723 118.536 119.300 -0.068 0.000 2.401 245 C HA -0.060 4.403 4.460 0.006 0.000 0.286 245 C C 0.821 175.582 174.990 -0.381 0.000 1.332 245 C CA 0.532 59.393 59.018 -0.262 0.000 1.795 245 C CB -1.133 26.306 27.740 -0.502 0.000 1.922 245 C HN 0.394 nan 8.230 nan 0.000 0.520 246 E N -0.146 119.884 120.200 -0.284 0.000 2.390 246 E HA 0.341 4.694 4.350 0.006 0.000 0.277 246 E C -0.816 175.732 176.600 -0.087 0.000 0.939 246 E CA -0.457 55.824 56.400 -0.197 0.000 0.769 246 E CB 2.088 31.639 29.700 -0.247 0.000 1.251 246 E HN 0.135 nan 8.360 nan 0.000 0.450 247 S N 1.708 117.391 115.700 -0.028 0.000 2.702 247 S HA -0.120 4.353 4.470 0.006 0.000 0.314 247 S C 0.206 174.788 174.600 -0.029 0.000 1.244 247 S CA 0.400 58.608 58.200 0.014 0.000 1.058 247 S CB -0.187 63.022 63.200 0.015 0.000 0.783 247 S HN 0.439 nan 8.310 nan 0.000 0.503 248 N N 3.597 122.288 118.700 -0.015 0.000 2.479 248 N HA 0.149 4.893 4.740 0.006 0.000 0.257 248 N C -1.430 174.065 175.510 -0.026 0.000 1.232 248 N CA -1.430 51.553 53.050 -0.112 0.000 0.920 248 N CB 0.645 39.076 38.487 -0.093 0.000 1.105 248 N HN 0.230 nan 8.380 nan 0.000 0.444 249 P HA 0.131 nan 4.420 nan 0.000 0.261 249 P C 0.837 178.109 177.300 -0.046 0.000 1.352 249 P CA -0.013 63.049 63.100 -0.064 0.000 0.891 249 P CB 0.154 31.837 31.700 -0.027 0.000 1.383 250 I N 1.751 122.298 120.570 -0.038 0.000 2.113 250 I HA -0.221 3.953 4.170 0.006 0.000 0.242 250 I C -0.540 175.587 176.117 0.017 0.000 1.057 250 I CA 2.410 63.706 61.300 -0.007 0.000 1.314 250 I CB -2.366 35.615 38.000 -0.031 0.000 1.022 250 I HN 0.114 nan 8.210 nan 0.000 0.408 251 P HA -0.091 nan 4.420 nan 0.000 0.214 251 P C 2.220 179.543 177.300 0.039 0.000 1.162 251 P CA 0.976 64.067 63.100 -0.015 0.000 0.874 251 P CB 0.012 31.635 31.700 -0.128 0.000 0.784 252 V N 0.418 120.304 119.914 -0.047 0.000 2.469 252 V HA -0.262 3.861 4.120 0.006 0.000 0.251 252 V C 1.975 178.096 176.094 0.044 0.000 1.064 252 V CA 1.944 64.239 62.300 -0.008 0.000 1.066 252 V CB -0.894 30.900 31.823 -0.048 0.000 0.667 252 V HN 0.089 nan 8.190 nan 0.000 0.461 253 K N -1.242 119.191 120.400 0.055 0.000 2.211 253 K HA -0.178 4.146 4.320 0.006 0.000 0.203 253 K C 1.983 178.641 176.600 0.096 0.000 1.050 253 K CA 1.595 57.920 56.287 0.062 0.000 0.945 253 K CB -0.231 32.303 32.500 0.057 0.000 0.732 253 K HN 0.711 nan 8.250 nan 0.000 0.451 254 W N 1.356 122.661 121.300 0.008 0.000 2.494 254 W HA -0.009 4.654 4.660 0.005 0.000 0.286 254 W C 1.904 178.466 176.519 0.072 0.000 1.218 254 W CA 1.164 58.537 57.345 0.047 0.000 1.313 254 W CB 0.040 29.517 29.460 0.029 0.000 1.105 254 W HN 0.032 nan 8.180 nan 0.000 0.561 255 A N 0.880 123.788 122.820 0.147 0.000 1.865 255 A HA -0.244 4.079 4.320 0.006 0.000 0.217 255 A C 1.822 179.381 177.584 -0.042 0.000 1.191 255 A CA 1.675 53.752 52.037 0.067 0.000 0.623 255 A CB -1.225 17.820 19.000 0.076 0.000 0.826 255 A HN 0.200 nan 8.150 nan 0.000 0.444 256 L N -0.648 120.555 121.223 -0.033 0.000 2.187 256 L HA -0.173 4.170 4.340 0.006 0.000 0.213 256 L C 2.238 179.014 176.870 -0.156 0.000 1.100 256 L CA 2.407 57.203 54.840 -0.074 0.000 0.765 256 L CB -1.318 40.726 42.059 -0.026 0.000 0.904 256 L HN 0.731 nan 8.230 nan 0.000 0.437 257 H N -0.555 118.319 119.070 -0.327 0.000 2.372 257 H HA -0.046 4.513 4.556 0.006 0.000 0.301 257 H C 2.023 177.097 175.328 -0.423 0.000 1.065 257 H CA 1.551 57.325 56.048 -0.457 0.000 1.364 257 H CB 0.202 29.482 29.762 -0.804 0.000 1.406 257 H HN 0.352 nan 8.280 nan 0.000 0.521 258 E N -0.481 119.440 120.200 -0.464 0.000 2.472 258 E HA -0.083 4.270 4.350 0.006 0.000 0.200 258 E C 0.957 177.403 176.600 -0.257 0.000 1.046 258 E CA 0.562 56.760 56.400 -0.338 0.000 0.871 258 E CB 0.085 29.710 29.700 -0.124 0.000 0.806 258 E HN 0.572 nan 8.360 nan 0.000 0.533 259 M N -1.165 118.280 119.600 -0.259 0.000 2.383 259 M HA 0.173 4.656 4.480 0.006 0.000 0.247 259 M C 1.005 177.140 176.300 -0.276 0.000 1.117 259 M CA 0.152 55.320 55.300 -0.220 0.000 0.995 259 M CB 1.062 33.548 32.600 -0.189 0.000 1.480 259 M HN 0.149 nan 8.290 nan 0.000 0.485 260 G N 1.215 109.805 108.800 -0.351 0.000 2.233 260 G HA2 -0.270 3.694 3.960 0.006 0.000 0.270 260 G HA3 -0.270 3.694 3.960 0.006 0.000 0.270 260 G C 0.616 175.348 174.900 -0.280 0.000 1.011 260 G CA 0.437 45.333 45.100 -0.340 0.000 0.762 260 G HN 0.509 nan 8.290 nan 0.000 0.511 261 L N -0.866 120.189 121.223 -0.280 0.000 2.221 261 L HA 0.399 4.742 4.340 0.006 0.000 0.202 261 L C 1.750 178.517 176.870 -0.173 0.000 1.074 261 L CA 1.060 55.742 54.840 -0.263 0.000 0.795 261 L CB -0.128 41.729 42.059 -0.338 0.000 0.960 261 L HN 0.571 nan 8.230 nan 0.000 0.458 262 I N -5.296 115.191 120.570 -0.138 0.000 3.108 262 I HA 0.500 4.674 4.170 0.006 0.000 0.312 262 I C -0.680 175.449 176.117 0.020 0.000 1.095 262 I CA -0.979 60.279 61.300 -0.070 0.000 1.000 262 I CB 1.749 39.716 38.000 -0.055 0.000 1.229 262 I HN -0.261 nan 8.210 nan 0.000 0.454 263 D N 0.984 121.389 120.400 0.008 0.000 2.451 263 D HA 0.197 4.840 4.640 0.006 0.000 0.259 263 D C 0.964 177.178 176.300 -0.143 0.000 1.201 263 D CA 0.151 54.163 54.000 0.019 0.000 1.028 263 D CB 1.708 42.484 40.800 -0.040 0.000 1.095 263 D HN 0.787 nan 8.370 nan 0.000 0.539 264 T N -2.439 111.922 114.554 -0.321 0.000 3.129 264 T HA 0.250 4.603 4.350 0.006 0.000 0.251 264 T C 1.052 175.699 174.700 -0.087 0.000 1.117 264 T CA -0.276 61.633 62.100 -0.320 0.000 1.034 264 T CB -0.363 68.295 68.868 -0.350 0.000 0.968 264 T HN 0.333 nan 8.240 nan 0.000 0.526 265 G N 1.477 110.230 108.800 -0.078 0.000 2.305 265 G HA2 0.452 4.415 3.960 0.006 0.000 0.243 265 G HA3 0.452 4.415 3.960 0.006 0.000 0.243 265 G C -0.802 174.080 174.900 -0.029 0.000 1.288 265 G CA -0.242 44.829 45.100 -0.048 0.000 0.901 265 G HN 0.507 nan 8.290 nan 0.000 0.516 266 I N 0.786 121.348 120.570 -0.013 0.000 2.743 266 I HA 0.393 4.566 4.170 0.006 0.000 0.292 266 I C -0.444 175.667 176.117 -0.010 0.000 1.343 266 I CA -0.935 60.362 61.300 -0.006 0.000 1.038 266 I CB 1.944 39.958 38.000 0.023 0.000 1.311 266 I HN 0.593 nan 8.210 nan 0.000 0.426 267 R N 6.430 126.921 120.500 -0.015 0.000 2.404 267 R HA 0.633 4.976 4.340 0.006 0.000 0.291 267 R C -0.764 175.528 176.300 -0.012 0.000 1.025 267 R CA -0.887 55.204 56.100 -0.015 0.000 0.991 267 R CB 0.983 31.273 30.300 -0.017 0.000 1.053 267 R HN 0.543 nan 8.270 nan 0.000 0.479 268 L N 4.231 125.447 121.223 -0.011 0.000 2.483 268 L HA 0.054 4.398 4.340 0.006 0.000 0.275 268 L C -0.718 176.143 176.870 -0.015 0.000 1.220 268 L CA -1.106 53.727 54.840 -0.012 0.000 0.833 268 L CB 0.440 42.492 42.059 -0.011 0.000 1.102 268 L HN 0.513 nan 8.230 nan 0.000 0.490 269 P HA -0.065 nan 4.420 nan 0.000 0.236 269 P C 0.124 177.415 177.300 -0.015 0.000 1.172 269 P CA 0.811 63.900 63.100 -0.018 0.000 0.759 269 P CB 0.153 31.840 31.700 -0.023 0.000 0.843 270 L N 0.210 121.425 121.223 -0.014 0.000 2.418 270 L HA 0.328 4.671 4.340 0.006 0.000 0.265 270 L C 1.086 177.951 176.870 -0.008 0.000 1.143 270 L CA -0.229 54.605 54.840 -0.011 0.000 0.809 270 L CB 0.954 43.008 42.059 -0.009 0.000 1.124 270 L HN -0.011 nan 8.230 nan 0.000 0.456 271 T N -1.033 113.516 114.554 -0.008 0.000 2.901 271 T HA 0.571 4.925 4.350 0.006 0.000 0.293 271 T C -2.762 171.934 174.700 -0.007 0.000 1.084 271 T CA -2.130 59.965 62.100 -0.010 0.000 1.008 271 T CB 1.787 70.643 68.868 -0.020 0.000 1.170 271 T HN 0.199 nan 8.240 nan 0.000 0.509 272 P HA 0.218 nan 4.420 nan 0.000 0.267 272 P C -0.218 176.989 177.300 -0.156 0.000 1.200 272 P CA -0.674 62.417 63.100 -0.015 0.000 0.772 272 P CB 0.187 31.867 31.700 -0.034 0.000 0.855 273 L N 2.570 123.660 121.223 -0.221 0.000 2.559 273 L HA 0.157 4.500 4.340 0.006 0.000 0.282 273 L C 0.214 176.875 176.870 -0.347 0.000 1.232 273 L CA 0.071 54.751 54.840 -0.267 0.000 0.885 273 L CB -0.666 41.211 42.059 -0.304 0.000 1.131 273 L HN 0.479 nan 8.230 nan 0.000 0.498 274 A N 3.913 126.677 122.820 -0.093 0.000 2.531 274 A HA 0.112 4.435 4.320 0.006 0.000 0.236 274 A C 1.213 178.683 177.584 -0.190 0.000 1.062 274 A CA 0.395 52.380 52.037 -0.087 0.000 0.760 274 A CB -0.022 19.014 19.000 0.059 0.000 0.995 274 A HN 0.972 nan 8.150 nan 0.000 0.501 275 E N 1.180 121.247 120.200 -0.222 0.000 2.108 275 E HA -0.324 4.030 4.350 0.006 0.000 0.203 275 E C 1.967 178.438 176.600 -0.215 0.000 1.022 275 E CA 2.486 58.755 56.400 -0.219 0.000 0.823 275 E CB -0.276 29.331 29.700 -0.155 0.000 0.744 275 E HN 0.829 nan 8.360 nan 0.000 0.456 276 Q N -1.132 118.496 119.800 -0.288 0.000 2.508 276 Q HA -0.198 4.145 4.340 0.006 0.000 0.214 276 Q C 0.751 176.454 176.000 -0.494 0.000 0.979 276 Q CA 1.361 56.923 55.803 -0.401 0.000 0.911 276 Q CB -0.216 28.216 28.738 -0.511 0.000 0.969 276 Q HN 0.511 nan 8.270 nan 0.000 0.504 277 Y N -0.320 119.923 120.300 -0.096 0.000 2.444 277 Y HA 0.319 4.872 4.550 0.005 0.000 0.249 277 Y C 1.854 177.725 175.900 -0.049 0.000 1.134 277 Y CA -0.485 57.577 58.100 -0.063 0.000 1.261 277 Y CB 0.460 38.880 38.460 -0.065 0.000 1.143 277 Y HN 0.020 nan 8.280 nan 0.000 0.523 278 R N 0.372 120.879 120.500 0.013 0.000 2.073 278 R HA -0.133 4.210 4.340 0.006 0.000 0.234 278 R C 1.797 178.170 176.300 0.123 0.000 1.134 278 R CA 1.551 57.687 56.100 0.059 0.000 0.952 278 R CB -0.090 30.205 30.300 -0.008 0.000 0.850 278 R HN 0.251 nan 8.270 nan 0.000 0.433 279 E N -0.233 120.007 120.200 0.067 0.000 2.076 279 E HA -0.056 4.297 4.350 0.006 0.000 0.190 279 E C -0.787 175.855 176.600 0.070 0.000 0.979 279 E CA 0.870 57.310 56.400 0.066 0.000 0.807 279 E CB -0.887 28.834 29.700 0.033 0.000 0.761 279 E HN 0.213 nan 8.360 nan 0.000 0.454 280 P HA -0.133 nan 4.420 nan 0.000 0.219 280 P C 1.512 178.872 177.300 0.100 0.000 1.146 280 P CA 0.822 63.972 63.100 0.083 0.000 0.808 280 P CB 0.044 31.808 31.700 0.107 0.000 0.779 281 L N -1.150 120.148 121.223 0.125 0.000 2.209 281 L HA 0.098 4.442 4.340 0.006 0.000 0.207 281 L C 2.308 179.247 176.870 0.115 0.000 1.094 281 L CA 1.532 56.451 54.840 0.131 0.000 0.790 281 L CB -0.696 41.470 42.059 0.179 0.000 0.932 281 L HN -0.277 nan 8.230 nan 0.000 0.447 282 R N -0.236 120.334 120.500 0.117 0.000 2.073 282 R HA -0.127 4.216 4.340 0.006 0.000 0.234 282 R C 2.057 178.392 176.300 0.059 0.000 1.134 282 R CA 2.042 58.196 56.100 0.089 0.000 0.952 282 R CB -0.328 30.024 30.300 0.088 0.000 0.850 282 R HN 0.547 nan 8.270 nan 0.000 0.433 283 N N -0.283 118.451 118.700 0.056 0.000 2.205 283 N HA -0.174 4.570 4.740 0.006 0.000 0.186 283 N C 1.600 177.133 175.510 0.038 0.000 1.015 283 N CA 0.893 53.968 53.050 0.041 0.000 0.862 283 N CB -0.051 38.460 38.487 0.039 0.000 0.986 283 N HN 0.246 nan 8.380 nan 0.000 0.429 284 A N 0.969 123.818 122.820 0.049 0.000 1.897 284 A HA 0.003 4.327 4.320 0.006 0.000 0.215 284 A C 2.064 179.667 177.584 0.032 0.000 1.181 284 A CA 0.776 52.838 52.037 0.042 0.000 0.620 284 A CB -0.470 18.563 19.000 0.056 0.000 0.821 284 A HN 0.156 nan 8.150 nan 0.000 0.443 285 L N -0.869 120.377 121.223 0.039 0.000 2.291 285 L HA -0.122 4.221 4.340 0.006 0.000 0.214 285 L C 2.441 179.322 176.870 0.018 0.000 1.120 285 L CA 1.135 55.993 54.840 0.030 0.000 0.799 285 L CB -0.285 41.794 42.059 0.033 0.000 0.925 285 L HN 0.359 nan 8.230 nan 0.000 0.446 286 K N -0.278 120.132 120.400 0.018 0.000 2.044 286 K HA -0.094 4.230 4.320 0.006 0.000 0.204 286 K C 1.651 178.255 176.600 0.007 0.000 1.049 286 K CA 0.978 57.271 56.287 0.010 0.000 0.945 286 K CB -0.076 32.430 32.500 0.011 0.000 0.724 286 K HN 0.130 nan 8.250 nan 0.000 0.440 287 D N 1.127 121.532 120.400 0.008 0.000 2.172 287 D HA -0.172 4.472 4.640 0.006 0.000 0.196 287 D C 1.258 177.555 176.300 -0.005 0.000 0.999 287 D CA 1.317 55.318 54.000 0.002 0.000 0.856 287 D CB -0.055 40.747 40.800 0.004 0.000 0.934 287 D HN 0.222 nan 8.370 nan 0.000 0.453 288 A N -0.265 122.552 122.820 -0.005 0.000 2.411 288 A HA 0.453 4.776 4.320 0.006 0.000 0.251 288 A C 1.438 179.020 177.584 -0.003 0.000 1.317 288 A CA 0.595 52.625 52.037 -0.012 0.000 0.904 288 A CB -0.443 18.547 19.000 -0.018 0.000 0.993 288 A HN 0.180 nan 8.150 nan 0.000 0.504 289 G N 0.130 108.930 108.800 0.000 0.000 2.390 289 G HA2 -0.243 3.720 3.960 0.006 0.000 0.299 289 G HA3 -0.243 3.720 3.960 0.006 0.000 0.299 289 G C 0.549 175.455 174.900 0.011 0.000 1.002 289 G CA 0.534 45.636 45.100 0.003 0.000 0.979 289 G HN 0.398 nan 8.290 nan 0.000 0.513 290 I N -0.496 120.083 120.570 0.014 0.000 3.427 290 I HA 0.269 4.443 4.170 0.006 0.000 0.288 290 I C 1.623 177.742 176.117 0.004 0.000 1.249 290 I CA 1.267 62.581 61.300 0.023 0.000 1.421 290 I CB -0.937 37.082 38.000 0.032 0.000 1.086 290 I HN 0.600 nan 8.210 nan 0.000 0.448 291 I N 0.000 120.567 120.570 -0.004 0.000 2.984 291 I HA 0.000 4.173 4.170 0.006 0.000 0.288 291 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 291 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494