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 3pul_1_B 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 0.000 174.749 174.700 0.082 0.000 1.109 1 T CA 0.000 62.136 62.100 0.060 0.000 1.349 1 T CB 0.000 68.892 68.868 0.041 0.000 0.612 2 I N 3.516 124.154 120.570 0.114 0.000 2.618 2 I HA 0.213 4.382 4.170 -0.001 0.000 0.284 2 I C 0.659 176.880 176.117 0.174 0.000 1.146 2 I CA 0.335 61.692 61.300 0.096 0.000 1.425 2 I CB 0.494 38.508 38.000 0.024 0.000 1.383 2 I HN 0.472 nan 8.210 nan 0.000 0.562 3 Q N 3.888 123.754 119.800 0.109 0.000 2.421 3 Q HA 0.685 5.024 4.340 -0.001 0.000 0.280 3 Q C 0.038 176.083 176.000 0.076 0.000 1.085 3 Q CA -0.573 55.309 55.803 0.131 0.000 0.807 3 Q CB 2.785 31.572 28.738 0.082 0.000 1.405 3 Q HN 0.915 nan 8.270 nan 0.000 0.419 4 G N 0.970 109.822 108.800 0.086 0.000 2.384 4 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.200 4 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.200 4 G C -0.956 173.963 174.900 0.032 0.000 1.205 4 G CA -0.313 44.816 45.100 0.048 0.000 1.116 4 G HN 0.527 nan 8.290 nan 0.000 0.547 5 S N 0.118 115.823 115.700 0.008 0.000 2.439 5 S HA 0.641 5.111 4.470 -0.001 0.000 0.282 5 S C 0.137 174.709 174.600 -0.047 0.000 1.170 5 S CA -0.485 57.712 58.200 -0.005 0.000 1.054 5 S CB -0.305 62.896 63.200 0.001 0.000 0.956 5 S HN 0.677 nan 8.310 nan 0.000 0.490 6 I N 5.639 126.162 120.570 -0.078 0.000 2.405 6 I HA 0.301 4.470 4.170 -0.001 0.000 0.280 6 I C -0.046 175.990 176.117 -0.134 0.000 1.027 6 I CA -0.752 60.467 61.300 -0.135 0.000 1.161 6 I CB 1.621 39.489 38.000 -0.221 0.000 1.300 6 I HN 0.317 nan 8.210 nan 0.000 0.463 7 V N 6.248 126.067 119.914 -0.159 0.000 2.521 7 V HA 0.395 4.514 4.120 -0.001 0.000 0.286 7 V C 0.833 176.826 176.094 -0.169 0.000 1.034 7 V CA -0.154 62.041 62.300 -0.175 0.000 1.045 7 V CB 1.279 32.886 31.823 -0.361 0.000 0.974 7 V HN 0.806 nan 8.190 nan 0.000 0.480 8 A N 8.033 130.788 122.820 -0.109 0.000 2.807 8 A HA 0.408 4.728 4.320 -0.001 0.000 0.307 8 A C 0.111 177.651 177.584 -0.074 0.000 1.532 8 A CA -0.296 51.687 52.037 -0.090 0.000 1.215 8 A CB -0.424 18.542 19.000 -0.057 0.000 1.127 8 A HN 0.926 nan 8.150 nan 0.000 0.543 9 I N 3.300 123.806 120.570 -0.107 0.000 2.648 9 I HA 0.133 4.302 4.170 -0.001 0.000 0.284 9 I C 0.713 176.804 176.117 -0.043 0.000 1.153 9 I CA -0.122 61.130 61.300 -0.080 0.000 1.426 9 I CB 1.038 38.970 38.000 -0.114 0.000 1.381 9 I HN 0.547 nan 8.210 nan 0.000 0.571 10 V N 3.427 123.334 119.914 -0.013 0.000 3.185 10 V HA 0.327 4.446 4.120 -0.001 0.000 0.305 10 V C 0.342 176.404 176.094 -0.052 0.000 1.090 10 V CA -0.275 62.010 62.300 -0.025 0.000 1.107 10 V CB 1.179 32.998 31.823 -0.007 0.000 1.061 10 V HN 0.835 nan 8.190 nan 0.000 0.480 11 T N 1.515 116.020 114.554 -0.082 0.000 2.821 11 T HA 0.558 4.907 4.350 -0.001 0.000 0.307 11 T C -2.514 172.094 174.700 -0.153 0.000 1.034 11 T CA -2.055 59.962 62.100 -0.139 0.000 0.953 11 T CB 0.964 69.726 68.868 -0.177 0.000 0.968 11 T HN 0.753 nan 8.240 nan 0.000 0.462 12 P HA 0.204 nan 4.420 nan 0.000 0.264 12 P C -0.588 176.595 177.300 -0.194 0.000 1.183 12 P CA 0.157 63.170 63.100 -0.145 0.000 0.763 12 P CB 0.323 31.944 31.700 -0.131 0.000 0.807 13 M N 2.031 121.546 119.600 -0.141 0.000 2.518 13 M HA 0.363 4.843 4.480 -0.001 0.000 0.300 13 M C -0.246 175.997 176.300 -0.095 0.000 1.175 13 M CA -0.933 54.286 55.300 -0.136 0.000 0.890 13 M CB 1.861 34.398 32.600 -0.104 0.000 1.710 13 M HN 0.094 nan 8.290 nan 0.000 0.453 14 L N 1.429 122.604 121.223 -0.079 0.000 2.475 14 L HA 0.236 4.575 4.340 -0.001 0.000 0.253 14 L C 1.591 178.439 176.870 -0.037 0.000 1.198 14 L CA -0.187 54.625 54.840 -0.047 0.000 0.814 14 L CB 0.294 42.338 42.059 -0.025 0.000 1.134 14 L HN 0.780 nan 8.230 nan 0.000 0.478 15 K N 0.769 121.153 120.400 -0.027 0.000 2.127 15 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 15 K C 1.134 177.727 176.600 -0.011 0.000 1.047 15 K CA 1.995 58.270 56.287 -0.020 0.000 0.927 15 K CB -0.105 32.389 32.500 -0.010 0.000 0.716 15 K HN 0.770 nan 8.250 nan 0.000 0.450 16 D N -1.543 118.853 120.400 -0.007 0.000 2.319 16 D HA 0.001 4.640 4.640 -0.001 0.000 0.230 16 D C 1.026 177.324 176.300 -0.003 0.000 1.094 16 D CA 0.924 54.924 54.000 -0.001 0.000 0.856 16 D CB 0.279 41.083 40.800 0.007 0.000 0.915 16 D HN 0.377 nan 8.370 nan 0.000 0.517 17 G N -0.619 108.173 108.800 -0.014 0.000 2.241 17 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 17 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 17 G C 0.732 175.616 174.900 -0.028 0.000 0.998 17 G CA 0.037 45.125 45.100 -0.020 0.000 0.621 17 G HN 0.795 nan 8.290 nan 0.000 0.519 18 G N 0.113 108.905 108.800 -0.014 0.000 2.432 18 G HA2 0.517 4.476 3.960 -0.001 0.000 0.239 18 G HA3 0.517 4.476 3.960 -0.001 0.000 0.239 18 G C 0.528 175.372 174.900 -0.094 0.000 1.291 18 G CA 0.396 45.493 45.100 -0.004 0.000 0.863 18 G HN 1.053 nan 8.290 nan 0.000 0.560 19 V N 2.536 122.347 119.914 -0.173 0.000 2.540 19 V HA -0.041 4.078 4.120 -0.001 0.000 0.297 19 V C 0.603 176.306 176.094 -0.653 0.000 1.024 19 V CA 0.033 62.013 62.300 -0.533 0.000 1.105 19 V CB 1.255 32.482 31.823 -0.994 0.000 0.938 19 V HN 0.753 nan 8.190 nan 0.000 0.482 20 D N 4.521 124.625 120.400 -0.495 0.000 2.517 20 D HA 0.106 4.745 4.640 -0.001 0.000 0.220 20 D C 0.690 176.790 176.300 -0.332 0.000 1.158 20 D CA -0.286 53.538 54.000 -0.294 0.000 0.992 20 D CB 0.157 40.858 40.800 -0.164 0.000 1.058 20 D HN 0.553 nan 8.370 nan 0.000 0.516 21 W N 2.559 123.860 121.300 0.002 0.000 2.342 21 W HA -0.116 4.543 4.660 -0.001 0.000 0.297 21 W C 2.293 178.814 176.519 0.004 0.000 1.213 21 W CA 0.440 57.788 57.345 0.004 0.000 1.251 21 W CB -0.021 29.442 29.460 0.005 0.000 1.136 21 W HN 0.292 nan 8.180 nan 0.000 0.526 22 K N -0.040 120.464 120.400 0.175 0.000 2.057 22 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 22 K C 2.172 178.801 176.600 0.047 0.000 1.050 22 K CA 1.719 58.067 56.287 0.102 0.000 0.935 22 K CB -0.440 32.101 32.500 0.069 0.000 0.715 22 K HN -0.033 nan 8.250 nan 0.000 0.439 23 S N 1.265 116.967 115.700 0.003 0.000 2.368 23 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 23 S C 1.744 176.342 174.600 -0.003 0.000 1.029 23 S CA 0.857 59.042 58.200 -0.025 0.000 0.988 23 S CB -0.207 62.958 63.200 -0.059 0.000 0.838 23 S HN 0.186 nan 8.310 nan 0.000 0.462 24 L N 2.259 123.476 121.223 -0.010 0.000 2.012 24 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 24 L C 2.251 179.169 176.870 0.080 0.000 1.073 24 L CA 2.138 56.988 54.840 0.017 0.000 0.748 24 L CB -0.878 41.167 42.059 -0.023 0.000 0.891 24 L HN 0.359 nan 8.230 nan 0.000 0.431 25 E N -0.472 119.789 120.200 0.101 0.000 2.070 25 E HA -0.291 4.058 4.350 -0.001 0.000 0.197 25 E C 2.159 178.816 176.600 0.094 0.000 1.004 25 E CA 1.770 58.234 56.400 0.105 0.000 0.805 25 E CB -0.111 29.651 29.700 0.104 0.000 0.744 25 E HN 0.537 nan 8.360 nan 0.000 0.451 26 K N 0.088 120.530 120.400 0.070 0.000 2.097 26 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 26 K C 2.288 178.958 176.600 0.118 0.000 1.049 26 K CA 1.167 57.489 56.287 0.059 0.000 0.933 26 K CB -0.090 32.406 32.500 -0.006 0.000 0.717 26 K HN 0.246 nan 8.250 nan 0.000 0.442 27 L N 0.511 121.818 121.223 0.139 0.000 2.027 27 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 27 L C 2.359 179.462 176.870 0.389 0.000 1.074 27 L CA 0.918 55.931 54.840 0.288 0.000 0.745 27 L CB -0.509 41.710 42.059 0.267 0.000 0.898 27 L HN -0.006 nan 8.230 nan 0.000 0.433 28 V N -0.041 120.025 119.914 0.253 0.000 2.287 28 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 28 V C 2.489 178.702 176.094 0.199 0.000 1.053 28 V CA 2.011 64.436 62.300 0.208 0.000 1.027 28 V CB -0.449 31.446 31.823 0.121 0.000 0.646 28 V HN 0.408 nan 8.190 nan 0.000 0.447 29 E N -0.715 119.589 120.200 0.175 0.000 2.058 29 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 29 E C 1.818 178.532 176.600 0.191 0.000 0.997 29 E CA 1.957 58.446 56.400 0.149 0.000 0.801 29 E CB -0.416 29.357 29.700 0.123 0.000 0.746 29 E HN 0.682 nan 8.360 nan 0.000 0.450 30 W N 0.465 121.766 121.300 0.002 0.000 2.358 30 W HA -0.184 4.475 4.660 -0.001 0.000 0.303 30 W C 1.991 178.458 176.519 -0.086 0.000 1.208 30 W CA 2.305 59.613 57.345 -0.061 0.000 1.274 30 W CB -0.799 28.591 29.460 -0.117 0.000 1.138 30 W HN 0.279 nan 8.180 nan 0.000 0.515 31 H N -0.616 118.425 119.070 -0.049 0.000 2.353 31 H HA -0.151 4.405 4.556 -0.001 0.000 0.300 31 H C 2.290 177.510 175.328 -0.180 0.000 1.090 31 H CA 2.797 58.696 56.048 -0.248 0.000 1.327 31 H CB -0.351 29.341 29.762 -0.116 0.000 1.383 31 H HN 0.115 nan 8.280 nan 0.000 0.508 32 I N 0.218 120.816 120.570 0.046 0.000 2.226 32 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 32 I C 2.143 178.246 176.117 -0.023 0.000 1.100 32 I CA 1.325 62.634 61.300 0.014 0.000 1.374 32 I CB -0.242 37.780 38.000 0.037 0.000 1.057 32 I HN 0.350 nan 8.210 nan 0.000 0.413 33 E N 0.402 120.586 120.200 -0.026 0.000 2.051 33 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 33 E C 2.203 178.747 176.600 -0.093 0.000 0.991 33 E CA 1.019 57.402 56.400 -0.028 0.000 0.799 33 E CB 0.086 29.806 29.700 0.034 0.000 0.748 33 E HN 0.382 nan 8.360 nan 0.000 0.449 34 Q N -1.266 118.396 119.800 -0.231 0.000 2.369 34 Q HA -0.019 4.321 4.340 -0.001 0.000 0.206 34 Q C 1.242 177.127 176.000 -0.192 0.000 0.963 34 Q CA 1.196 56.823 55.803 -0.293 0.000 0.894 34 Q CB 1.092 29.439 28.738 -0.651 0.000 0.965 34 Q HN 0.467 nan 8.270 nan 0.000 0.475 35 G N 0.174 108.892 108.800 -0.136 0.000 2.205 35 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.180 35 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.180 35 G C 0.163 175.027 174.900 -0.060 0.000 1.004 35 G CA 0.049 45.100 45.100 -0.081 0.000 0.670 35 G HN 0.235 nan 8.290 nan 0.000 0.496 36 T N 1.177 115.695 114.554 -0.059 0.000 2.908 36 T HA 0.194 4.543 4.350 -0.001 0.000 0.301 36 T C 1.468 176.153 174.700 -0.025 0.000 1.019 36 T CA 1.074 63.165 62.100 -0.015 0.000 1.152 36 T CB 0.520 69.430 68.868 0.071 0.000 0.966 36 T HN 0.431 nan 8.240 nan 0.000 0.540 37 N N 1.190 119.871 118.700 -0.031 0.000 2.415 37 N HA 0.131 4.870 4.740 -0.001 0.000 0.176 37 N C 0.403 175.888 175.510 -0.042 0.000 1.042 37 N CA -0.005 53.028 53.050 -0.028 0.000 0.902 37 N CB 0.382 38.858 38.487 -0.018 0.000 0.986 37 N HN 0.463 nan 8.380 nan 0.000 0.447 38 S N -0.655 115.004 115.700 -0.068 0.000 2.567 38 S HA 0.534 5.003 4.470 -0.001 0.000 0.270 38 S C -2.136 172.388 174.600 -0.125 0.000 1.152 38 S CA -0.794 57.354 58.200 -0.087 0.000 0.835 38 S CB 0.721 63.860 63.200 -0.101 0.000 1.115 38 S HN 0.001 nan 8.310 nan 0.000 0.459 39 I N 2.366 122.863 120.570 -0.123 0.000 2.509 39 I HA 0.501 4.670 4.170 -0.001 0.000 0.293 39 I C -0.811 175.232 176.117 -0.123 0.000 1.020 39 I CA -0.986 60.225 61.300 -0.150 0.000 1.088 39 I CB 2.162 40.081 38.000 -0.136 0.000 1.267 39 I HN 0.359 nan 8.210 nan 0.000 0.430 40 V N 5.537 125.371 119.914 -0.132 0.000 2.350 40 V HA 0.509 4.628 4.120 -0.001 0.000 0.276 40 V C 0.469 176.514 176.094 -0.083 0.000 1.028 40 V CA -0.444 61.792 62.300 -0.106 0.000 0.860 40 V CB 1.293 33.042 31.823 -0.123 0.000 0.990 40 V HN 0.825 nan 8.190 nan 0.000 0.453 41 A N 4.451 127.236 122.820 -0.059 0.000 2.327 41 A HA 0.623 4.942 4.320 -0.001 0.000 0.283 41 A C 0.735 178.274 177.584 -0.075 0.000 1.127 41 A CA 0.129 52.132 52.037 -0.057 0.000 0.810 41 A CB 0.806 19.787 19.000 -0.031 0.000 1.066 41 A HN 2.159 nan 8.150 nan 0.000 0.492 42 V N -0.011 119.833 119.914 -0.116 0.000 5.578 42 V HA -0.198 3.921 4.120 -0.001 0.000 0.275 42 V C 0.594 176.639 176.094 -0.081 0.000 0.642 42 V CA 0.946 63.137 62.300 -0.181 0.000 0.613 42 V CB -2.464 29.068 31.823 -0.485 0.000 0.301 42 V HN 1.847 nan 8.190 nan 0.000 0.782 43 G N 0.921 109.707 108.800 -0.024 0.000 2.574 43 G HA2 0.512 4.472 3.960 -0.001 0.000 0.248 43 G HA3 0.512 4.472 3.960 -0.001 0.000 0.248 43 G C 0.698 175.637 174.900 0.065 0.000 1.422 43 G CA 0.227 45.357 45.100 0.049 0.000 1.051 43 G HN 0.594 nan 8.290 nan 0.000 0.560 44 T N 0.280 114.908 114.554 0.124 0.000 2.708 44 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 44 T C 2.538 177.269 174.700 0.052 0.000 1.037 44 T CA 2.038 64.201 62.100 0.105 0.000 1.146 44 T CB -0.537 68.439 68.868 0.180 0.000 0.865 44 T HN 0.399 nan 8.240 nan 0.000 0.435 45 T N 1.014 115.595 114.554 0.044 0.000 2.929 45 T HA 0.022 4.371 4.350 -0.001 0.000 0.271 45 T C 1.862 176.554 174.700 -0.013 0.000 1.085 45 T CA 1.094 63.201 62.100 0.012 0.000 1.125 45 T CB -0.371 68.500 68.868 0.006 0.000 0.874 45 T HN 0.518 nan 8.240 nan 0.000 0.494 46 G N 0.610 109.397 108.800 -0.021 0.000 3.371 46 G HA2 0.240 4.199 3.960 -0.001 0.000 0.248 46 G HA3 0.240 4.199 3.960 -0.001 0.000 0.248 46 G C 0.028 174.898 174.900 -0.050 0.000 1.161 46 G CA -0.420 44.651 45.100 -0.049 0.000 0.796 46 G HN 0.533 nan 8.290 nan 0.000 0.539 47 E N -1.068 119.117 120.200 -0.025 0.000 2.360 47 E HA -0.311 4.038 4.350 -0.001 0.000 0.238 47 E C 1.739 178.335 176.600 -0.007 0.000 1.186 47 E CA 0.023 56.412 56.400 -0.019 0.000 0.719 47 E CB -1.431 28.252 29.700 -0.028 0.000 1.236 47 E HN 0.513 nan 8.360 nan 0.000 0.386 48 A N 0.664 123.489 122.820 0.008 0.000 1.948 48 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 48 A C 2.235 179.895 177.584 0.128 0.000 1.177 48 A CA 2.080 54.156 52.037 0.066 0.000 0.636 48 A CB -0.517 18.565 19.000 0.138 0.000 0.815 48 A HN 0.621 nan 8.150 nan 0.000 0.449 49 S N -0.889 114.846 115.700 0.058 0.000 2.555 49 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 49 S C 1.298 175.916 174.600 0.030 0.000 0.978 49 S CA 1.486 59.706 58.200 0.033 0.000 0.934 49 S CB -0.793 62.374 63.200 -0.055 0.000 0.766 49 S HN 0.814 nan 8.310 nan 0.000 0.533 50 T N -0.968 113.603 114.554 0.030 0.000 3.084 50 T HA 0.483 4.832 4.350 -0.001 0.000 0.270 50 T C 0.138 174.863 174.700 0.040 0.000 1.008 50 T CA -0.565 61.549 62.100 0.023 0.000 0.900 50 T CB -0.266 68.603 68.868 0.002 0.000 1.084 50 T HN 0.267 nan 8.240 nan 0.000 0.538 51 L N 2.772 124.039 121.223 0.073 0.000 2.325 51 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 51 L C 0.885 177.837 176.870 0.138 0.000 1.054 51 L CA -0.998 53.898 54.840 0.094 0.000 0.804 51 L CB 1.665 43.775 42.059 0.085 0.000 1.200 51 L HN 0.307 nan 8.230 nan 0.000 0.436 52 S N 2.619 118.391 115.700 0.119 0.000 2.596 52 S HA 0.066 4.535 4.470 -0.001 0.000 0.260 52 S C 1.082 175.766 174.600 0.140 0.000 1.336 52 S CA -0.458 57.806 58.200 0.107 0.000 0.993 52 S CB 0.799 64.053 63.200 0.090 0.000 0.923 52 S HN 0.708 nan 8.310 nan 0.000 0.567 53 M N 0.593 120.245 119.600 0.086 0.000 2.159 53 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 53 M C 1.955 178.326 176.300 0.118 0.000 1.063 53 M CA 1.833 57.171 55.300 0.062 0.000 1.110 53 M CB -1.339 31.264 32.600 0.004 0.000 1.374 53 M HN 0.980 nan 8.290 nan 0.000 0.411 54 E N 0.550 120.812 120.200 0.104 0.000 2.072 54 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 54 E C 1.693 178.386 176.600 0.155 0.000 0.985 54 E CA 1.680 58.141 56.400 0.103 0.000 0.801 54 E CB -0.192 29.551 29.700 0.072 0.000 0.750 54 E HN 0.557 nan 8.360 nan 0.000 0.452 55 E N -1.174 119.140 120.200 0.190 0.000 2.153 55 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 55 E C 1.898 178.652 176.600 0.257 0.000 0.988 55 E CA 1.009 57.565 56.400 0.260 0.000 0.811 55 E CB -0.205 29.624 29.700 0.215 0.000 0.746 55 E HN 0.427 nan 8.360 nan 0.000 0.466 56 H N 0.052 119.195 119.070 0.121 0.000 2.267 56 H HA -0.146 4.410 4.556 -0.001 0.000 0.297 56 H C 2.422 177.813 175.328 0.105 0.000 1.080 56 H CA 2.774 58.881 56.048 0.099 0.000 1.278 56 H CB -0.167 29.640 29.762 0.075 0.000 1.365 56 H HN 0.213 nan 8.280 nan 0.000 0.489 57 T N -1.628 113.085 114.554 0.264 0.000 2.684 57 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 57 T C 2.054 176.832 174.700 0.130 0.000 1.036 57 T CA 1.609 63.807 62.100 0.163 0.000 1.148 57 T CB -0.413 68.519 68.868 0.108 0.000 0.863 57 T HN 0.229 nan 8.240 nan 0.000 0.436 58 Q N 0.961 120.848 119.800 0.145 0.000 2.084 58 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 58 Q C 2.326 178.480 176.000 0.257 0.000 0.978 58 Q CA 1.426 57.295 55.803 0.111 0.000 0.844 58 Q CB -0.880 27.881 28.738 0.038 0.000 0.898 58 Q HN 0.519 nan 8.270 nan 0.000 0.426 59 V N 0.246 120.376 119.914 0.359 0.000 2.343 59 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 59 V C 2.172 178.365 176.094 0.164 0.000 1.051 59 V CA 1.738 64.223 62.300 0.309 0.000 1.036 59 V CB -0.510 31.370 31.823 0.096 0.000 0.654 59 V HN 0.370 nan 8.190 nan 0.000 0.451 60 I N -0.418 120.216 120.570 0.106 0.000 2.226 60 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 60 I C 2.568 178.730 176.117 0.074 0.000 1.100 60 I CA 1.671 63.014 61.300 0.072 0.000 1.374 60 I CB -0.396 37.648 38.000 0.074 0.000 1.057 60 I HN 0.228 nan 8.210 nan 0.000 0.413 61 K N 0.677 121.124 120.400 0.077 0.000 2.032 61 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 61 K C 2.166 178.799 176.600 0.054 0.000 1.048 61 K CA 1.457 57.773 56.287 0.048 0.000 0.927 61 K CB 0.051 32.564 32.500 0.021 0.000 0.712 61 K HN 0.182 nan 8.250 nan 0.000 0.441 62 E N 0.401 120.659 120.200 0.096 0.000 2.072 62 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 62 E C 2.080 178.746 176.600 0.110 0.000 0.985 62 E CA 1.023 57.496 56.400 0.121 0.000 0.801 62 E CB -0.083 29.776 29.700 0.266 0.000 0.750 62 E HN 0.396 nan 8.360 nan 0.000 0.452 63 I N 0.830 121.463 120.570 0.106 0.000 2.226 63 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 63 I C 2.385 178.531 176.117 0.049 0.000 1.100 63 I CA 0.851 62.193 61.300 0.071 0.000 1.374 63 I CB -0.189 37.839 38.000 0.046 0.000 1.057 63 I HN 0.044 nan 8.210 nan 0.000 0.413 64 I N 0.300 120.896 120.570 0.043 0.000 2.252 64 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 64 I C 2.778 178.913 176.117 0.030 0.000 1.102 64 I CA 1.131 62.449 61.300 0.030 0.000 1.385 64 I CB -0.428 37.589 38.000 0.027 0.000 1.064 64 I HN 0.210 nan 8.210 nan 0.000 0.414 65 R N 1.081 121.601 120.500 0.034 0.000 2.080 65 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 65 R C 2.272 178.593 176.300 0.034 0.000 1.137 65 R CA 1.904 58.021 56.100 0.028 0.000 0.943 65 R CB -0.292 30.023 30.300 0.025 0.000 0.846 65 R HN 0.142 nan 8.270 nan 0.000 0.431 66 V N 1.278 121.221 119.914 0.047 0.000 2.358 66 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 66 V C 2.563 178.684 176.094 0.045 0.000 1.047 66 V CA 1.848 64.179 62.300 0.052 0.000 1.035 66 V CB -0.841 31.024 31.823 0.071 0.000 0.658 66 V HN 0.583 nan 8.190 nan 0.000 0.452 67 A N -0.519 122.326 122.820 0.041 0.000 1.978 67 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 67 A C 1.421 179.020 177.584 0.025 0.000 1.170 67 A CA 1.367 53.423 52.037 0.032 0.000 0.636 67 A CB -0.837 18.176 19.000 0.022 0.000 0.810 67 A HN 0.749 nan 8.150 nan 0.000 0.448 68 N N -1.042 117.672 118.700 0.023 0.000 2.705 68 N HA -0.238 4.501 4.740 -0.001 0.000 0.255 68 N C -0.211 175.307 175.510 0.014 0.000 1.008 68 N CA 0.808 53.869 53.050 0.018 0.000 0.742 68 N CB -0.420 38.078 38.487 0.019 0.000 0.906 68 N HN 0.478 nan 8.380 nan 0.000 0.541 69 K N -1.837 118.571 120.400 0.012 0.000 3.495 69 K HA -0.257 4.062 4.320 -0.001 0.000 0.315 69 K C 1.157 177.762 176.600 0.008 0.000 1.301 69 K CA 1.698 57.990 56.287 0.009 0.000 0.985 69 K CB -0.994 31.511 32.500 0.008 0.000 1.244 69 K HN 0.630 nan 8.250 nan 0.000 0.433 70 R N 0.407 120.913 120.500 0.010 0.000 2.120 70 R HA -0.014 4.325 4.340 -0.001 0.000 0.234 70 R C 1.436 177.739 176.300 0.004 0.000 1.123 70 R CA 1.649 57.754 56.100 0.008 0.000 0.975 70 R CB -0.192 30.116 30.300 0.012 0.000 0.866 70 R HN 0.458 nan 8.270 nan 0.000 0.446 71 I N -3.223 117.348 120.570 0.001 0.000 2.894 71 I HA 0.457 4.626 4.170 -0.001 0.000 0.302 71 I C -2.879 173.231 176.117 -0.011 0.000 1.188 71 I CA -3.360 57.936 61.300 -0.007 0.000 1.014 71 I CB 2.337 40.329 38.000 -0.013 0.000 1.242 71 I HN -0.340 nan 8.210 nan 0.000 0.430 72 P HA 0.265 nan 4.420 nan 0.000 0.268 72 P C -0.941 176.341 177.300 -0.030 0.000 1.204 72 P CA 0.011 63.100 63.100 -0.019 0.000 0.768 72 P CB 0.383 32.071 31.700 -0.021 0.000 0.842 73 I N 4.490 125.047 120.570 -0.022 0.000 2.354 73 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 73 I C 0.412 176.512 176.117 -0.028 0.000 0.989 73 I CA -0.607 60.677 61.300 -0.027 0.000 1.188 73 I CB 0.843 38.836 38.000 -0.011 0.000 1.342 73 I HN 0.253 nan 8.210 nan 0.000 0.457 74 I N 5.100 125.642 120.570 -0.046 0.000 2.336 74 I HA 0.487 4.656 4.170 -0.001 0.000 0.292 74 I C 0.498 176.603 176.117 -0.019 0.000 0.991 74 I CA -0.441 60.836 61.300 -0.040 0.000 1.227 74 I CB 1.729 39.681 38.000 -0.080 0.000 1.366 74 I HN 0.642 nan 8.210 nan 0.000 0.466 75 A N 4.703 127.531 122.820 0.013 0.000 2.290 75 A HA 0.698 5.017 4.320 -0.001 0.000 0.310 75 A C 0.347 177.975 177.584 0.073 0.000 1.202 75 A CA -0.526 51.536 52.037 0.041 0.000 0.837 75 A CB 0.677 19.717 19.000 0.067 0.000 1.139 75 A HN 0.843 nan 8.150 nan 0.000 0.509 76 G N 1.050 109.901 108.800 0.085 0.000 2.358 76 G HA2 0.431 4.391 3.960 -0.001 0.000 0.273 76 G HA3 0.431 4.391 3.960 -0.001 0.000 0.273 76 G C 0.550 175.597 174.900 0.244 0.000 1.215 76 G CA 0.535 45.722 45.100 0.145 0.000 0.910 76 G HN 1.267 nan 8.290 nan 0.000 0.467 77 T N -0.160 114.524 114.554 0.216 0.000 3.399 77 T HA 0.385 4.734 4.350 -0.001 0.000 0.305 77 T C 0.892 175.696 174.700 0.174 0.000 0.983 77 T CA 0.177 62.392 62.100 0.193 0.000 0.967 77 T CB 0.326 69.272 68.868 0.131 0.000 1.186 77 T HN 0.681 nan 8.240 nan 0.000 0.504 78 G N 0.729 109.664 108.800 0.225 0.000 2.483 78 G HA2 0.637 4.596 3.960 -0.001 0.000 0.248 78 G HA3 0.637 4.596 3.960 -0.001 0.000 0.248 78 G C -0.281 174.738 174.900 0.198 0.000 1.248 78 G CA -0.111 45.126 45.100 0.228 0.000 0.838 78 G HN 0.895 nan 8.290 nan 0.000 0.566 79 A N 1.258 124.146 122.820 0.114 0.000 2.609 79 A HA 0.620 4.940 4.320 -0.001 0.000 0.291 79 A C 0.325 177.773 177.584 -0.226 0.000 1.096 79 A CA -0.594 51.455 52.037 0.020 0.000 0.684 79 A CB 1.355 20.373 19.000 0.030 0.000 1.282 79 A HN 0.759 nan 8.150 nan 0.000 0.412 80 N N -0.018 118.426 118.700 -0.428 0.000 2.268 80 N HA 0.112 4.851 4.740 -0.001 0.000 0.204 80 N C -0.044 175.305 175.510 -0.267 0.000 1.124 80 N CA 0.589 53.314 53.050 -0.542 0.000 0.838 80 N CB 0.665 38.706 38.487 -0.743 0.000 0.994 80 N HN 0.478 nan 8.380 nan 0.000 0.489 81 S N -1.012 114.611 115.700 -0.129 0.000 2.473 81 S HA 0.368 4.837 4.470 -0.001 0.000 0.307 81 S C 0.667 175.287 174.600 0.033 0.000 1.094 81 S CA -0.545 57.627 58.200 -0.048 0.000 1.070 81 S CB 1.145 64.329 63.200 -0.027 0.000 1.019 81 S HN 0.132 nan 8.310 nan 0.000 0.480 82 T N 5.005 119.601 114.554 0.069 0.000 2.777 82 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 82 T C 1.901 176.593 174.700 -0.014 0.000 1.040 82 T CA 1.218 63.363 62.100 0.074 0.000 1.141 82 T CB -0.176 68.732 68.868 0.067 0.000 0.868 82 T HN 0.633 nan 8.240 nan 0.000 0.444 83 R N 0.869 121.363 120.500 -0.010 0.000 2.080 83 R HA -0.113 4.226 4.340 -0.001 0.000 0.236 83 R C 2.593 178.883 176.300 -0.016 0.000 1.137 83 R CA 1.683 57.772 56.100 -0.017 0.000 0.943 83 R CB -0.278 30.015 30.300 -0.012 0.000 0.846 83 R HN 0.513 nan 8.270 nan 0.000 0.431 84 E N 0.412 120.606 120.200 -0.009 0.000 2.085 84 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 84 E C 1.925 178.521 176.600 -0.007 0.000 0.994 84 E CA 1.265 57.660 56.400 -0.009 0.000 0.801 84 E CB -0.035 29.662 29.700 -0.005 0.000 0.743 84 E HN 0.400 nan 8.360 nan 0.000 0.453 85 A N 0.775 123.597 122.820 0.004 0.000 1.930 85 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 85 A C 2.132 179.705 177.584 -0.018 0.000 1.175 85 A CA 1.113 53.154 52.037 0.008 0.000 0.627 85 A CB -0.514 18.497 19.000 0.017 0.000 0.815 85 A HN 0.318 nan 8.150 nan 0.000 0.443 86 I N -0.409 120.137 120.570 -0.041 0.000 2.179 86 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 86 I C 2.522 178.629 176.117 -0.018 0.000 1.088 86 I CA 1.609 62.886 61.300 -0.038 0.000 1.357 86 I CB -0.441 37.531 38.000 -0.045 0.000 1.051 86 I HN 0.437 nan 8.210 nan 0.000 0.409 87 E N 0.781 120.971 120.200 -0.017 0.000 2.038 87 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 87 E C 2.308 178.903 176.600 -0.010 0.000 1.000 87 E CA 1.351 57.743 56.400 -0.013 0.000 0.803 87 E CB -0.220 29.471 29.700 -0.016 0.000 0.750 87 E HN 0.447 nan 8.360 nan 0.000 0.448 88 L N 0.591 121.805 121.223 -0.015 0.000 2.083 88 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 88 L C 2.507 179.391 176.870 0.024 0.000 1.083 88 L CA 1.163 55.995 54.840 -0.013 0.000 0.752 88 L CB -0.376 41.664 42.059 -0.032 0.000 0.899 88 L HN 0.170 nan 8.230 nan 0.000 0.433 89 T N -1.014 113.555 114.554 0.024 0.000 2.942 89 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 89 T C 1.900 176.615 174.700 0.025 0.000 1.062 89 T CA 0.827 62.948 62.100 0.034 0.000 1.139 89 T CB 0.036 68.921 68.868 0.028 0.000 0.883 89 T HN 0.258 nan 8.240 nan 0.000 0.468 90 K N 1.241 121.649 120.400 0.013 0.000 2.057 90 K HA 0.074 4.393 4.320 -0.001 0.000 0.206 90 K C 2.735 179.345 176.600 0.017 0.000 1.050 90 K CA 1.080 57.373 56.287 0.011 0.000 0.935 90 K CB -0.297 32.205 32.500 0.003 0.000 0.715 90 K HN 0.258 nan 8.250 nan 0.000 0.439 91 A N 1.812 124.644 122.820 0.020 0.000 1.873 91 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 91 A C 2.417 180.025 177.584 0.040 0.000 1.193 91 A CA 2.224 54.278 52.037 0.028 0.000 0.629 91 A CB -0.906 18.111 19.000 0.030 0.000 0.826 91 A HN 0.361 nan 8.150 nan 0.000 0.447 92 A N -0.286 122.565 122.820 0.051 0.000 1.908 92 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 92 A C 2.140 179.748 177.584 0.040 0.000 1.181 92 A CA 2.275 54.347 52.037 0.058 0.000 0.627 92 A CB -0.526 18.515 19.000 0.069 0.000 0.818 92 A HN 0.635 nan 8.150 nan 0.000 0.445 93 K N -0.383 120.036 120.400 0.031 0.000 2.009 93 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 93 K C 1.186 177.798 176.600 0.020 0.000 1.049 93 K CA 1.882 58.183 56.287 0.023 0.000 0.929 93 K CB -0.304 32.207 32.500 0.018 0.000 0.714 93 K HN 0.347 nan 8.250 nan 0.000 0.440 94 D N 0.696 121.108 120.400 0.019 0.000 2.309 94 D HA -0.117 4.522 4.640 -0.001 0.000 0.212 94 D C 1.675 177.986 176.300 0.018 0.000 0.968 94 D CA 0.808 54.818 54.000 0.016 0.000 0.882 94 D CB 0.062 40.870 40.800 0.014 0.000 0.918 94 D HN 0.317 nan 8.370 nan 0.000 0.503 95 L N -0.873 120.365 121.223 0.024 0.000 2.509 95 L HA 0.171 4.510 4.340 -0.001 0.000 0.222 95 L C 1.483 178.366 176.870 0.023 0.000 1.123 95 L CA 0.493 55.349 54.840 0.026 0.000 0.856 95 L CB 0.101 42.183 42.059 0.038 0.000 0.985 95 L HN 0.139 nan 8.230 nan 0.000 0.456 96 G N -0.095 108.717 108.800 0.021 0.000 2.148 96 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.203 96 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.203 96 G C 0.356 175.267 174.900 0.017 0.000 0.993 96 G CA -0.145 44.966 45.100 0.017 0.000 0.661 96 G HN 0.428 nan 8.290 nan 0.000 0.518 97 A N 0.171 123.004 122.820 0.022 0.000 2.462 97 A HA 0.518 4.837 4.320 -0.001 0.000 0.243 97 A C 1.206 178.799 177.584 0.014 0.000 1.076 97 A CA 0.822 52.870 52.037 0.019 0.000 0.773 97 A CB 0.299 19.316 19.000 0.028 0.000 1.010 97 A HN 0.248 nan 8.150 nan 0.000 0.493 98 D N 0.460 120.864 120.400 0.007 0.000 2.277 98 D HA 0.275 4.914 4.640 -0.001 0.000 0.208 98 D C 0.695 177.000 176.300 0.008 0.000 0.962 98 D CA 1.733 55.736 54.000 0.006 0.000 0.865 98 D CB 0.261 41.061 40.800 -0.001 0.000 0.939 98 D HN 0.738 nan 8.370 nan 0.000 0.510 99 A N -0.220 122.604 122.820 0.007 0.000 2.566 99 A HA 0.667 4.986 4.320 -0.001 0.000 0.290 99 A C -1.752 175.844 177.584 0.019 0.000 1.071 99 A CA -0.280 51.765 52.037 0.013 0.000 0.658 99 A CB 1.290 20.294 19.000 0.007 0.000 1.285 99 A HN 0.040 nan 8.150 nan 0.000 0.427 100 A N -0.191 122.649 122.820 0.033 0.000 2.371 100 A HA 0.734 5.054 4.320 -0.001 0.000 0.311 100 A C -1.367 176.258 177.584 0.067 0.000 1.068 100 A CA -0.426 51.644 52.037 0.054 0.000 0.744 100 A CB 1.264 20.305 19.000 0.069 0.000 1.239 100 A HN 1.908 nan 8.150 nan 0.000 0.435 101 L N 2.607 123.878 121.223 0.081 0.000 2.280 101 L HA 0.715 5.054 4.340 -0.001 0.000 0.287 101 L C -1.589 175.408 176.870 0.211 0.000 1.023 101 L CA -0.268 54.636 54.840 0.107 0.000 0.819 101 L CB 0.930 43.011 42.059 0.037 0.000 1.212 101 L HN 0.525 nan 8.230 nan 0.000 0.420 102 L N 6.480 127.871 121.223 0.280 0.000 2.345 102 L HA 0.473 4.812 4.340 -0.001 0.000 0.274 102 L C -0.028 177.118 176.870 0.460 0.000 0.999 102 L CA -0.329 54.734 54.840 0.370 0.000 0.849 102 L CB 1.519 43.831 42.059 0.423 0.000 1.220 102 L HN 0.398 nan 8.230 nan 0.000 0.422 103 V N 2.869 123.021 119.914 0.395 0.000 2.963 103 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 103 V C 0.857 177.073 176.094 0.204 0.000 1.077 103 V CA -0.070 62.345 62.300 0.193 0.000 1.124 103 V CB 1.491 33.282 31.823 -0.053 0.000 0.987 103 V HN 0.949 nan 8.190 nan 0.000 0.487 104 T N 5.066 119.703 114.554 0.138 0.000 2.932 104 T HA 0.247 4.596 4.350 -0.001 0.000 0.312 104 T C -2.521 172.104 174.700 -0.124 0.000 1.071 104 T CA -1.025 61.109 62.100 0.056 0.000 1.128 104 T CB 0.554 69.462 68.868 0.067 0.000 0.984 104 T HN 0.668 nan 8.240 nan 0.000 0.549 105 P HA 0.099 nan 4.420 nan 0.000 0.261 105 P C -0.724 176.367 177.300 -0.348 0.000 1.183 105 P CA 0.112 62.892 63.100 -0.534 0.000 0.761 105 P CB -0.158 31.168 31.700 -0.622 0.000 0.785 106 Y N 2.554 122.821 120.300 -0.055 0.000 2.519 106 Y HA 0.417 4.966 4.550 -0.001 0.000 0.324 106 Y C 1.475 177.434 175.900 0.099 0.000 1.214 106 Y CA -1.277 56.825 58.100 0.004 0.000 1.260 106 Y CB -0.114 38.353 38.460 0.011 0.000 1.311 106 Y HN 0.476 nan 8.280 nan 0.000 0.505 107 Y N 1.016 121.407 120.300 0.153 0.000 2.818 107 Y HA -0.461 4.089 4.550 -0.001 0.000 0.487 107 Y C 1.298 177.201 175.900 0.005 0.000 1.146 107 Y CA 2.514 60.666 58.100 0.088 0.000 2.839 107 Y CB -1.656 36.895 38.460 0.153 0.000 0.893 107 Y HN 0.855 nan 8.280 nan 0.000 0.545 108 N N 1.558 120.160 118.700 -0.164 0.000 2.461 108 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 108 N C -0.154 175.236 175.510 -0.200 0.000 1.134 108 N CA 1.022 53.914 53.050 -0.264 0.000 0.878 108 N CB -0.373 38.015 38.487 -0.165 0.000 0.972 108 N HN 0.599 nan 8.380 nan 0.000 0.456 109 K N 0.742 121.049 120.400 -0.155 0.000 3.730 109 K HA -0.122 4.197 4.320 -0.001 0.000 0.276 109 K C -2.019 174.520 176.600 -0.102 0.000 0.904 109 K CA 0.329 56.548 56.287 -0.113 0.000 0.741 109 K CB -1.282 31.156 32.500 -0.104 0.000 1.542 109 K HN 0.481 nan 8.250 nan 0.000 0.446 110 P HA -0.020 nan 4.420 nan 0.000 0.272 110 P C 0.470 177.738 177.300 -0.054 0.000 1.230 110 P CA -0.095 62.949 63.100 -0.095 0.000 0.788 110 P CB 0.539 32.158 31.700 -0.136 0.000 0.949 111 T N -1.155 113.381 114.554 -0.031 0.000 2.698 111 T HA 0.040 4.389 4.350 -0.001 0.000 0.295 111 T C 1.429 176.139 174.700 0.016 0.000 1.007 111 T CA -0.361 61.734 62.100 -0.008 0.000 0.980 111 T CB 0.235 69.102 68.868 -0.002 0.000 1.036 111 T HN 0.263 nan 8.240 nan 0.000 0.526 112 Q N 0.027 119.843 119.800 0.027 0.000 2.084 112 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 112 Q C 2.193 178.249 176.000 0.095 0.000 0.978 112 Q CA 1.895 57.731 55.803 0.055 0.000 0.844 112 Q CB -0.649 28.111 28.738 0.036 0.000 0.898 112 Q HN 0.903 nan 8.270 nan 0.000 0.426 113 E N 0.034 120.277 120.200 0.071 0.000 2.150 113 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 113 E C 1.895 178.582 176.600 0.144 0.000 0.985 113 E CA 1.386 57.850 56.400 0.107 0.000 0.814 113 E CB -0.636 29.096 29.700 0.054 0.000 0.752 113 E HN 0.373 nan 8.360 nan 0.000 0.466 114 G N 0.405 109.252 108.800 0.078 0.000 2.408 114 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 114 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 114 G C 1.570 176.507 174.900 0.061 0.000 1.150 114 G CA 0.743 45.872 45.100 0.050 0.000 0.776 114 G HN 0.300 nan 8.290 nan 0.000 0.542 115 L N -1.052 120.220 121.223 0.081 0.000 2.056 115 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 115 L C 2.553 179.571 176.870 0.246 0.000 1.078 115 L CA 1.104 56.010 54.840 0.110 0.000 0.749 115 L CB -0.422 41.730 42.059 0.155 0.000 0.901 115 L HN 0.306 nan 8.230 nan 0.000 0.433 116 Y N 0.657 121.041 120.300 0.141 0.000 2.163 116 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 116 Y C 2.761 178.736 175.900 0.125 0.000 1.136 116 Y CA 1.507 59.696 58.100 0.149 0.000 1.147 116 Y CB -0.066 38.446 38.460 0.087 0.000 0.987 116 Y HN 0.133 nan 8.280 nan 0.000 0.509 117 Q N -0.749 119.105 119.800 0.090 0.000 2.119 117 Q HA -0.221 4.118 4.340 -0.001 0.000 0.201 117 Q C 2.166 178.135 176.000 -0.051 0.000 0.972 117 Q CA 1.938 57.732 55.803 -0.014 0.000 0.847 117 Q CB -0.792 27.990 28.738 0.073 0.000 0.903 117 Q HN 0.740 nan 8.270 nan 0.000 0.433 118 H N -0.313 118.682 119.070 -0.125 0.000 2.293 118 H HA -0.167 4.388 4.556 -0.001 0.000 0.300 118 H C 1.464 176.664 175.328 -0.214 0.000 1.082 118 H CA 1.878 57.801 56.048 -0.209 0.000 1.308 118 H CB -0.222 29.342 29.762 -0.330 0.000 1.375 118 H HN 0.143 nan 8.280 nan 0.000 0.495 119 Y N 0.670 120.887 120.300 -0.139 0.000 2.242 119 Y HA -0.067 4.483 4.550 -0.001 0.000 0.291 119 Y C 2.728 178.484 175.900 -0.241 0.000 1.137 119 Y CA 1.457 59.435 58.100 -0.203 0.000 1.181 119 Y CB -0.327 38.100 38.460 -0.056 0.000 0.989 119 Y HN 0.252 nan 8.280 nan 0.000 0.527 120 K N 0.215 120.514 120.400 -0.169 0.000 2.026 120 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 120 K C 2.308 178.819 176.600 -0.148 0.000 1.048 120 K CA 1.218 57.361 56.287 -0.240 0.000 0.929 120 K CB -0.291 31.935 32.500 -0.457 0.000 0.713 120 K HN 0.204 nan 8.250 nan 0.000 0.439 121 A N 1.169 123.899 122.820 -0.150 0.000 1.908 121 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 121 A C 2.076 179.591 177.584 -0.115 0.000 1.181 121 A CA 1.613 53.579 52.037 -0.118 0.000 0.627 121 A CB -0.597 18.334 19.000 -0.116 0.000 0.818 121 A HN 0.370 nan 8.150 nan 0.000 0.445 122 I N -0.427 120.049 120.570 -0.157 0.000 2.252 122 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 122 I C 2.965 179.047 176.117 -0.058 0.000 1.102 122 I CA 0.900 62.128 61.300 -0.120 0.000 1.385 122 I CB -0.413 37.493 38.000 -0.156 0.000 1.064 122 I HN 0.339 nan 8.210 nan 0.000 0.414 123 A N 0.874 123.667 122.820 -0.045 0.000 1.908 123 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 123 A C 2.192 179.759 177.584 -0.029 0.000 1.181 123 A CA 1.832 53.852 52.037 -0.027 0.000 0.627 123 A CB -0.598 18.384 19.000 -0.031 0.000 0.818 123 A HN 0.497 nan 8.150 nan 0.000 0.445 124 E N -0.490 119.686 120.200 -0.040 0.000 2.274 124 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 124 E C 2.038 178.623 176.600 -0.025 0.000 0.996 124 E CA 0.677 57.059 56.400 -0.030 0.000 0.840 124 E CB -0.174 29.507 29.700 -0.033 0.000 0.772 124 E HN 0.629 nan 8.360 nan 0.000 0.491 125 A N 1.091 123.892 122.820 -0.031 0.000 2.030 125 A HA 0.084 4.403 4.320 -0.001 0.000 0.215 125 A C 1.016 178.590 177.584 -0.017 0.000 1.164 125 A CA 0.335 52.356 52.037 -0.026 0.000 0.697 125 A CB 0.537 19.517 19.000 -0.034 0.000 0.827 125 A HN 0.037 nan 8.150 nan 0.000 0.457 126 V N 1.022 120.927 119.914 -0.015 0.000 2.531 126 V HA 0.231 4.350 4.120 -0.001 0.000 0.301 126 V C -0.936 175.157 176.094 -0.002 0.000 1.034 126 V CA -0.801 61.496 62.300 -0.006 0.000 0.865 126 V CB 1.600 33.422 31.823 -0.002 0.000 0.995 126 V HN 0.414 nan 8.190 nan 0.000 0.424 127 E N 4.810 125.010 120.200 0.001 0.000 1.861 127 E HA 0.495 4.844 4.350 -0.001 0.000 0.263 127 E C -0.918 175.686 176.600 0.007 0.000 1.137 127 E CA -0.219 56.183 56.400 0.003 0.000 0.944 127 E CB 1.003 30.704 29.700 0.003 0.000 1.092 127 E HN 0.411 nan 8.360 nan 0.000 0.420 128 L N 2.945 124.174 121.223 0.009 0.000 2.545 128 L HA 0.382 4.721 4.340 -0.001 0.000 0.258 128 L C -2.909 173.971 176.870 0.016 0.000 0.942 128 L CA -2.028 52.821 54.840 0.014 0.000 0.855 128 L CB 2.258 44.328 42.059 0.018 0.000 1.374 128 L HN 0.060 nan 8.230 nan 0.000 0.411 129 P HA 0.286 nan 4.420 nan 0.000 0.267 129 P C -1.219 176.097 177.300 0.027 0.000 1.205 129 P CA 0.318 63.431 63.100 0.021 0.000 0.765 129 P CB 0.370 32.085 31.700 0.025 0.000 0.828 130 L N 4.319 125.557 121.223 0.025 0.000 2.346 130 L HA 0.565 4.904 4.340 -0.001 0.000 0.276 130 L C 0.080 176.966 176.870 0.026 0.000 1.006 130 L CA -0.744 54.116 54.840 0.032 0.000 0.817 130 L CB 1.535 43.613 42.059 0.032 0.000 1.272 130 L HN 0.218 nan 8.230 nan 0.000 0.421 131 I N 3.541 124.138 120.570 0.045 0.000 2.389 131 I HA 0.334 4.503 4.170 -0.001 0.000 0.288 131 I C -0.017 176.127 176.117 0.045 0.000 0.999 131 I CA -0.504 60.830 61.300 0.058 0.000 1.129 131 I CB 1.722 39.773 38.000 0.086 0.000 1.288 131 I HN 0.393 nan 8.210 nan 0.000 0.444 132 L N 5.618 126.814 121.223 -0.046 0.000 2.472 132 L HA 0.230 4.569 4.340 -0.001 0.000 0.260 132 L C -0.793 176.177 176.870 0.168 0.000 1.209 132 L CA -0.263 54.514 54.840 -0.105 0.000 0.817 132 L CB 0.209 42.078 42.059 -0.317 0.000 1.106 132 L HN 0.483 nan 8.230 nan 0.000 0.479 133 Y N 1.929 122.276 120.300 0.078 0.000 2.287 133 Y HA 0.340 4.889 4.550 -0.001 0.000 0.325 133 Y C -1.209 174.768 175.900 0.129 0.000 1.139 133 Y CA -1.878 56.287 58.100 0.109 0.000 1.167 133 Y CB 1.122 39.659 38.460 0.127 0.000 1.158 133 Y HN 0.579 nan 8.280 nan 0.000 0.434 134 N N 4.220 123.107 118.700 0.312 0.000 2.444 134 N HA 0.530 5.269 4.740 -0.001 0.000 0.262 134 N C -1.804 173.761 175.510 0.092 0.000 0.974 134 N CA -0.223 52.898 53.050 0.118 0.000 0.933 134 N CB 1.595 40.150 38.487 0.113 0.000 1.137 134 N HN 0.420 nan 8.380 nan 0.000 0.498 135 V N 6.795 126.676 119.914 -0.056 0.000 2.564 135 V HA 0.408 4.527 4.120 -0.001 0.000 0.259 135 V C -2.054 174.023 176.094 -0.028 0.000 0.936 135 V CA -1.600 60.689 62.300 -0.018 0.000 0.867 135 V CB 1.349 33.132 31.823 -0.067 0.000 1.076 135 V HN 0.615 nan 8.190 nan 0.000 0.476 136 P HA -0.112 nan 4.420 nan 0.000 0.217 136 P C 1.618 178.924 177.300 0.010 0.000 1.148 136 P CA 1.966 65.070 63.100 0.007 0.000 0.834 136 P CB 0.164 31.872 31.700 0.012 0.000 0.783 137 G N -0.975 107.831 108.800 0.010 0.000 2.471 137 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 137 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 137 G C 1.635 176.544 174.900 0.016 0.000 1.125 137 G CA 0.376 45.484 45.100 0.013 0.000 0.775 137 G HN 0.271 nan 8.290 nan 0.000 0.548 138 R N -0.587 119.918 120.500 0.008 0.000 2.175 138 R HA 0.063 4.402 4.340 -0.001 0.000 0.202 138 R C 2.829 179.143 176.300 0.024 0.000 1.018 138 R CA 1.269 57.369 56.100 0.000 0.000 1.029 138 R CB -0.043 30.240 30.300 -0.029 0.000 0.959 138 R HN 0.439 nan 8.270 nan 0.000 0.480 139 T N -3.395 111.182 114.554 0.039 0.000 3.035 139 T HA 0.135 4.485 4.350 -0.001 0.000 0.259 139 T C 1.522 176.278 174.700 0.093 0.000 1.078 139 T CA 0.840 63.003 62.100 0.105 0.000 1.132 139 T CB 0.540 69.451 68.868 0.072 0.000 0.900 139 T HN 0.335 nan 8.240 nan 0.000 0.480 140 G N 0.365 109.196 108.800 0.051 0.000 2.157 140 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.248 140 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.248 140 G C 0.051 174.957 174.900 0.010 0.000 0.979 140 G CA 0.123 45.243 45.100 0.034 0.000 0.650 140 G HN 1.113 nan 8.290 nan 0.000 0.529 141 V N -0.049 119.871 119.914 0.011 0.000 2.925 141 V HA 0.733 4.852 4.120 -0.001 0.000 0.311 141 V C -1.769 174.332 176.094 0.011 0.000 1.104 141 V CA -0.422 61.878 62.300 0.000 0.000 0.954 141 V CB 2.269 34.082 31.823 -0.017 0.000 1.022 141 V HN 0.259 nan 8.190 nan 0.000 0.427 142 D N 4.648 125.057 120.400 0.015 0.000 2.462 142 D HA 0.283 4.922 4.640 -0.001 0.000 0.245 142 D C -0.658 175.664 176.300 0.037 0.000 1.122 142 D CA -0.232 53.783 54.000 0.024 0.000 0.864 142 D CB 1.539 42.350 40.800 0.017 0.000 1.098 142 D HN 0.562 nan 8.370 nan 0.000 0.541 143 L N 3.834 125.092 121.223 0.058 0.000 2.456 143 L HA 0.195 4.534 4.340 -0.001 0.000 0.277 143 L C 0.526 177.431 176.870 0.058 0.000 1.124 143 L CA -0.016 54.872 54.840 0.080 0.000 0.880 143 L CB 0.163 42.296 42.059 0.123 0.000 1.192 143 L HN 0.436 nan 8.230 nan 0.000 0.463 144 S N 2.897 118.625 115.700 0.048 0.000 2.576 144 S HA 0.085 4.554 4.470 -0.001 0.000 0.272 144 S C 1.085 175.702 174.600 0.029 0.000 1.352 144 S CA -0.466 57.752 58.200 0.031 0.000 1.021 144 S CB 0.683 63.897 63.200 0.022 0.000 0.887 144 S HN 0.741 nan 8.310 nan 0.000 0.542 145 N N 1.578 120.287 118.700 0.015 0.000 2.223 145 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 145 N C 1.030 176.545 175.510 0.009 0.000 1.016 145 N CA 1.399 54.454 53.050 0.008 0.000 0.863 145 N CB -0.626 37.860 38.487 -0.002 0.000 0.983 145 N HN 0.665 nan 8.380 nan 0.000 0.429 146 D N -0.293 120.112 120.400 0.007 0.000 2.097 146 D HA -0.060 4.580 4.640 -0.001 0.000 0.195 146 D C 1.615 177.923 176.300 0.013 0.000 0.989 146 D CA 1.142 55.143 54.000 0.002 0.000 0.827 146 D CB -0.538 40.258 40.800 -0.007 0.000 0.966 146 D HN 0.210 nan 8.370 nan 0.000 0.456 147 T N 0.503 115.077 114.554 0.034 0.000 2.915 147 T HA -0.047 4.302 4.350 -0.001 0.000 0.269 147 T C 1.915 176.676 174.700 0.101 0.000 1.071 147 T CA 1.125 63.270 62.100 0.076 0.000 1.132 147 T CB -0.108 68.827 68.868 0.111 0.000 0.878 147 T HN 0.174 nan 8.240 nan 0.000 0.479 148 A N 1.010 123.866 122.820 0.060 0.000 1.873 148 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 148 A C 2.549 180.152 177.584 0.033 0.000 1.186 148 A CA 1.096 53.155 52.037 0.037 0.000 0.616 148 A CB -0.949 18.060 19.000 0.014 0.000 0.823 148 A HN 0.341 nan 8.150 nan 0.000 0.442 149 V N 0.061 119.989 119.914 0.023 0.000 2.332 149 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 149 V C 2.644 178.760 176.094 0.038 0.000 1.055 149 V CA 2.313 64.622 62.300 0.016 0.000 1.038 149 V CB -0.838 30.986 31.823 0.002 0.000 0.651 149 V HN 0.515 nan 8.190 nan 0.000 0.450 150 R N -0.494 120.038 120.500 0.054 0.000 2.080 150 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 150 R C 2.306 178.735 176.300 0.216 0.000 1.137 150 R CA 1.642 57.795 56.100 0.089 0.000 0.943 150 R CB -0.452 29.856 30.300 0.013 0.000 0.846 150 R HN 0.411 nan 8.270 nan 0.000 0.431 151 L N -0.018 121.344 121.223 0.232 0.000 2.191 151 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 151 L C 2.361 179.269 176.870 0.064 0.000 1.103 151 L CA 0.836 55.774 54.840 0.163 0.000 0.769 151 L CB -0.386 41.721 42.059 0.080 0.000 0.908 151 L HN 0.276 nan 8.230 nan 0.000 0.438 152 A N -0.723 122.124 122.820 0.044 0.000 2.216 152 A HA -0.117 4.203 4.320 -0.001 0.000 0.214 152 A C 2.037 179.635 177.584 0.022 0.000 1.160 152 A CA 0.909 52.953 52.037 0.013 0.000 0.725 152 A CB -0.214 18.786 19.000 -0.001 0.000 0.784 152 A HN 0.317 nan 8.150 nan 0.000 0.472 153 E N -0.192 120.037 120.200 0.049 0.000 2.216 153 E HA 0.027 4.376 4.350 -0.001 0.000 0.192 153 E C 0.273 176.896 176.600 0.038 0.000 0.988 153 E CA 0.159 56.585 56.400 0.045 0.000 0.834 153 E CB -0.172 29.566 29.700 0.064 0.000 0.772 153 E HN 0.662 nan 8.360 nan 0.000 0.479 154 I N 4.445 125.038 120.570 0.039 0.000 2.587 154 I HA -0.077 4.093 4.170 -0.001 0.000 0.284 154 I C -0.903 175.218 176.117 0.007 0.000 1.134 154 I CA -1.001 60.310 61.300 0.019 0.000 1.410 154 I CB 0.707 38.706 38.000 -0.001 0.000 1.392 154 I HN -0.062 nan 8.210 nan 0.000 0.545 155 P HA -0.235 nan 4.420 nan 0.000 0.216 155 P C 0.450 177.751 177.300 0.002 0.000 1.157 155 P CA 1.938 65.040 63.100 0.004 0.000 0.880 155 P CB -0.183 31.519 31.700 0.005 0.000 0.791 156 N N -1.128 117.572 118.700 -0.000 0.000 2.268 156 N HA 0.149 4.888 4.740 -0.001 0.000 0.204 156 N C 0.513 176.022 175.510 -0.001 0.000 1.124 156 N CA -0.290 52.760 53.050 0.001 0.000 0.838 156 N CB -0.435 38.053 38.487 0.003 0.000 0.994 156 N HN 0.120 nan 8.380 nan 0.000 0.489 157 I N 2.382 122.946 120.570 -0.010 0.000 2.260 157 I HA 0.002 4.171 4.170 -0.001 0.000 0.297 157 I C 1.231 177.339 176.117 -0.015 0.000 1.143 157 I CA -0.540 60.746 61.300 -0.024 0.000 1.271 157 I CB 0.950 38.919 38.000 -0.051 0.000 1.461 157 I HN 0.180 nan 8.210 nan 0.000 0.530 158 V N 2.676 122.592 119.914 0.004 0.000 3.649 158 V HA 0.531 4.650 4.120 -0.001 0.000 0.275 158 V C 0.723 176.829 176.094 0.020 0.000 1.281 158 V CA 0.517 62.826 62.300 0.015 0.000 1.143 158 V CB -0.363 31.482 31.823 0.036 0.000 0.892 158 V HN 0.724 nan 8.190 nan 0.000 0.441 159 G N -0.549 108.266 108.800 0.023 0.000 2.451 159 G HA2 0.575 4.535 3.960 -0.001 0.000 0.292 159 G HA3 0.575 4.535 3.960 -0.001 0.000 0.292 159 G C -1.969 172.951 174.900 0.035 0.000 1.427 159 G CA -0.240 44.874 45.100 0.022 0.000 0.792 159 G HN 0.410 nan 8.290 nan 0.000 0.498 160 I N -0.068 120.518 120.570 0.027 0.000 2.569 160 I HA 0.618 4.787 4.170 -0.001 0.000 0.290 160 I C -0.591 175.609 176.117 0.138 0.000 1.088 160 I CA -1.016 60.319 61.300 0.058 0.000 1.047 160 I CB 1.934 39.934 38.000 0.000 0.000 1.237 160 I HN 0.457 nan 8.210 nan 0.000 0.421 161 K N 6.157 126.660 120.400 0.171 0.000 2.263 161 K HA 0.180 4.499 4.320 -0.001 0.000 0.282 161 K C -0.865 175.837 176.600 0.170 0.000 1.089 161 K CA -0.433 55.941 56.287 0.144 0.000 0.907 161 K CB 0.522 32.987 32.500 -0.058 0.000 1.148 161 K HN 0.495 nan 8.250 nan 0.000 0.470 162 D N 4.157 124.624 120.400 0.112 0.000 2.411 162 D HA 0.175 4.815 4.640 -0.001 0.000 0.225 162 D C 0.067 176.422 176.300 0.092 0.000 1.156 162 D CA -0.263 53.793 54.000 0.094 0.000 0.874 162 D CB 1.263 42.084 40.800 0.036 0.000 1.034 162 D HN 0.584 nan 8.370 nan 0.000 0.502 163 A N 2.918 125.825 122.820 0.146 0.000 2.345 163 A HA 0.049 4.369 4.320 -0.001 0.000 0.225 163 A C 1.848 179.464 177.584 0.054 0.000 1.243 163 A CA 0.458 52.569 52.037 0.123 0.000 0.875 163 A CB -0.414 18.742 19.000 0.260 0.000 0.929 163 A HN 0.590 nan 8.150 nan 0.000 0.502 164 T N -3.327 111.249 114.554 0.036 0.000 2.833 164 T HA 0.132 4.481 4.350 -0.001 0.000 0.269 164 T C 1.736 176.423 174.700 -0.022 0.000 1.054 164 T CA 1.457 63.561 62.100 0.007 0.000 1.135 164 T CB -0.625 68.246 68.868 0.004 0.000 0.869 164 T HN 1.634 nan 8.240 nan 0.000 0.466 165 G N 1.360 110.139 108.800 -0.034 0.000 2.148 165 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.254 165 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.254 165 G C -0.132 174.735 174.900 -0.056 0.000 0.981 165 G CA 0.229 45.293 45.100 -0.060 0.000 0.670 165 G HN 0.749 nan 8.290 nan 0.000 0.528 166 D N 0.718 121.091 120.400 -0.045 0.000 2.499 166 D HA 0.488 5.127 4.640 -0.001 0.000 0.225 166 D C 1.708 177.975 176.300 -0.055 0.000 1.124 166 D CA -0.102 53.872 54.000 -0.043 0.000 0.938 166 D CB 0.836 41.619 40.800 -0.029 0.000 1.014 166 D HN 0.030 nan 8.370 nan 0.000 0.517 167 V N 5.036 124.905 119.914 -0.076 0.000 2.287 167 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 167 V C -0.684 175.363 176.094 -0.078 0.000 1.053 167 V CA 1.486 63.728 62.300 -0.097 0.000 1.027 167 V CB -1.252 30.488 31.823 -0.139 0.000 0.646 167 V HN 0.472 nan 8.190 nan 0.000 0.447 168 P HA -0.157 nan 4.420 nan 0.000 0.216 168 P C 1.825 179.099 177.300 -0.044 0.000 1.150 168 P CA 1.314 64.383 63.100 -0.052 0.000 0.837 168 P CB -0.141 31.535 31.700 -0.041 0.000 0.786 169 R N -0.173 120.304 120.500 -0.039 0.000 2.081 169 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 169 R C 2.258 178.538 176.300 -0.034 0.000 1.131 169 R CA 1.940 58.022 56.100 -0.030 0.000 0.960 169 R CB -1.225 29.061 30.300 -0.023 0.000 0.856 169 R HN 0.169 nan 8.270 nan 0.000 0.436 170 G N 0.955 109.729 108.800 -0.044 0.000 2.422 170 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 170 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 170 G C 1.443 176.311 174.900 -0.054 0.000 1.140 170 G CA 0.638 45.709 45.100 -0.049 0.000 0.775 170 G HN 0.332 nan 8.290 nan 0.000 0.545 171 K N 0.562 120.927 120.400 -0.057 0.000 2.026 171 K HA 0.041 4.360 4.320 -0.001 0.000 0.208 171 K C 2.761 179.335 176.600 -0.044 0.000 1.048 171 K CA 1.252 57.505 56.287 -0.055 0.000 0.929 171 K CB -0.305 32.162 32.500 -0.056 0.000 0.713 171 K HN 0.186 nan 8.250 nan 0.000 0.439 172 A N 1.207 124.005 122.820 -0.037 0.000 1.933 172 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 172 A C 2.019 179.586 177.584 -0.029 0.000 1.175 172 A CA 1.293 53.312 52.037 -0.030 0.000 0.628 172 A CB -0.528 18.457 19.000 -0.025 0.000 0.814 172 A HN 0.407 nan 8.150 nan 0.000 0.444 173 L N -0.272 120.932 121.223 -0.032 0.000 2.027 173 L HA -0.036 4.303 4.340 -0.001 0.000 0.206 173 L C 2.180 179.026 176.870 -0.040 0.000 1.074 173 L CA 1.717 56.539 54.840 -0.031 0.000 0.745 173 L CB -0.487 41.554 42.059 -0.029 0.000 0.898 173 L HN 0.373 nan 8.230 nan 0.000 0.433 174 I N 0.102 120.643 120.570 -0.049 0.000 2.208 174 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 174 I C 2.399 178.488 176.117 -0.046 0.000 1.097 174 I CA 1.948 63.215 61.300 -0.056 0.000 1.363 174 I CB -0.547 37.415 38.000 -0.063 0.000 1.051 174 I HN 0.498 nan 8.210 nan 0.000 0.413 175 D N 1.013 121.390 120.400 -0.039 0.000 2.117 175 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 175 D C 2.162 178.446 176.300 -0.028 0.000 0.982 175 D CA 1.504 55.484 54.000 -0.032 0.000 0.828 175 D CB 0.223 41.006 40.800 -0.029 0.000 0.967 175 D HN 0.343 nan 8.370 nan 0.000 0.464 176 A N 0.862 123.666 122.820 -0.026 0.000 1.969 176 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 176 A C 2.534 180.105 177.584 -0.021 0.000 1.169 176 A CA 0.479 52.503 52.037 -0.021 0.000 0.635 176 A CB -0.638 18.351 19.000 -0.018 0.000 0.810 176 A HN 0.342 nan 8.150 nan 0.000 0.445 177 L N -0.876 120.331 121.223 -0.027 0.000 2.275 177 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 177 L C 0.199 177.053 176.870 -0.027 0.000 1.119 177 L CA 0.401 55.224 54.840 -0.028 0.000 0.790 177 L CB -0.572 41.463 42.059 -0.040 0.000 0.919 177 L HN 0.426 nan 8.230 nan 0.000 0.443 178 N N 0.503 119.187 118.700 -0.027 0.000 2.716 178 N HA -0.229 4.510 4.740 -0.001 0.000 0.250 178 N C 1.087 176.581 175.510 -0.027 0.000 1.033 178 N CA 1.012 54.047 53.050 -0.024 0.000 0.727 178 N CB -1.592 36.885 38.487 -0.018 0.000 0.950 178 N HN 0.590 nan 8.380 nan 0.000 0.541 179 G N -0.774 108.004 108.800 -0.036 0.000 2.189 179 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.267 179 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.267 179 G C 1.096 175.974 174.900 -0.037 0.000 0.975 179 G CA 1.061 46.138 45.100 -0.040 0.000 0.644 179 G HN 0.559 nan 8.290 nan 0.000 0.537 180 K N -0.429 119.953 120.400 -0.030 0.000 2.160 180 K HA -0.002 4.317 4.320 -0.001 0.000 0.206 180 K C 1.474 178.056 176.600 -0.029 0.000 1.047 180 K CA 1.611 57.885 56.287 -0.023 0.000 0.930 180 K CB -0.158 32.334 32.500 -0.013 0.000 0.720 180 K HN 0.801 nan 8.250 nan 0.000 0.450 181 M N -2.569 117.004 119.600 -0.046 0.000 2.569 181 M HA 0.528 5.007 4.480 -0.001 0.000 0.279 181 M C -1.520 174.715 176.300 -0.108 0.000 1.253 181 M CA -0.897 54.367 55.300 -0.060 0.000 0.867 181 M CB 2.058 34.628 32.600 -0.049 0.000 1.727 181 M HN -0.179 nan 8.290 nan 0.000 0.467 182 A N 1.628 124.354 122.820 -0.157 0.000 2.332 182 A HA 0.708 5.027 4.320 -0.001 0.000 0.258 182 A C -0.555 176.777 177.584 -0.420 0.000 1.087 182 A CA -0.593 51.254 52.037 -0.317 0.000 0.802 182 A CB 0.659 19.391 19.000 -0.447 0.000 1.042 182 A HN 0.707 nan 8.150 nan 0.000 0.489 183 V N 1.359 120.980 119.914 -0.487 0.000 2.540 183 V HA 0.467 4.587 4.120 -0.001 0.000 0.302 183 V C -1.320 174.470 176.094 -0.507 0.000 1.035 183 V CA -0.275 61.803 62.300 -0.370 0.000 0.873 183 V CB 1.098 32.809 31.823 -0.186 0.000 0.992 183 V HN 0.744 nan 8.190 nan 0.000 0.428 184 Y N 1.488 121.767 120.300 -0.034 0.000 2.446 184 Y HA 0.568 5.117 4.550 -0.001 0.000 0.345 184 Y C 0.559 176.433 175.900 -0.044 0.000 0.984 184 Y CA -0.705 57.369 58.100 -0.042 0.000 1.058 184 Y CB 2.171 40.597 38.460 -0.056 0.000 1.220 184 Y HN 0.576 nan 8.280 nan 0.000 0.455 185 S N 0.496 116.267 115.700 0.119 0.000 2.565 185 S HA 0.519 4.989 4.470 -0.001 0.000 0.274 185 S C 0.798 175.416 174.600 0.029 0.000 1.309 185 S CA 0.120 58.345 58.200 0.042 0.000 1.043 185 S CB 0.425 63.628 63.200 0.005 0.000 0.939 185 S HN 0.974 nan 8.310 nan 0.000 0.504 186 G N 2.181 110.991 108.800 0.017 0.000 3.596 186 G HA2 0.226 4.185 3.960 -0.001 0.000 0.274 186 G HA3 0.226 4.185 3.960 -0.001 0.000 0.274 186 G C -0.567 174.338 174.900 0.009 0.000 1.007 186 G CA -0.313 44.794 45.100 0.010 0.000 0.825 186 G HN 0.678 nan 8.290 nan 0.000 0.508 187 D N -0.098 120.283 120.400 -0.032 0.000 2.420 187 D HA 0.249 4.888 4.640 -0.001 0.000 0.255 187 D C 0.726 176.956 176.300 -0.117 0.000 1.185 187 D CA -0.523 53.419 54.000 -0.097 0.000 0.904 187 D CB 1.036 41.775 40.800 -0.102 0.000 1.102 187 D HN -0.159 nan 8.370 nan 0.000 0.534 188 D N 2.283 122.607 120.400 -0.125 0.000 2.133 188 D HA -0.232 4.407 4.640 -0.001 0.000 0.195 188 D C 1.468 177.476 176.300 -0.486 0.000 0.997 188 D CA 0.991 54.828 54.000 -0.271 0.000 0.840 188 D CB 0.292 41.021 40.800 -0.118 0.000 0.947 188 D HN 0.745 nan 8.370 nan 0.000 0.452 189 E N 0.114 120.181 120.200 -0.222 0.000 2.085 189 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 189 E C 1.525 178.180 176.600 0.093 0.000 0.994 189 E CA 1.918 58.317 56.400 -0.003 0.000 0.801 189 E CB 0.084 29.808 29.700 0.040 0.000 0.743 189 E HN 0.311 nan 8.360 nan 0.000 0.453 190 T N -3.153 111.382 114.554 -0.032 0.000 3.054 190 T HA 0.473 4.822 4.350 -0.001 0.000 0.255 190 T C 1.628 176.207 174.700 -0.202 0.000 1.035 190 T CA 0.244 62.268 62.100 -0.126 0.000 0.941 190 T CB 0.673 69.448 68.868 -0.154 0.000 1.026 190 T HN 0.246 nan 8.240 nan 0.000 0.533 191 A N 2.745 125.522 122.820 -0.071 0.000 1.903 191 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 191 A C 2.211 179.797 177.584 0.003 0.000 1.191 191 A CA 1.823 53.841 52.037 -0.031 0.000 0.638 191 A CB -1.439 17.562 19.000 0.002 0.000 0.823 191 A HN 0.898 nan 8.150 nan 0.000 0.451 192 W N 0.408 121.694 121.300 -0.024 0.000 2.350 192 W HA -0.140 4.519 4.660 -0.001 0.000 0.289 192 W C 1.295 177.814 176.519 -0.000 0.000 1.215 192 W CA 1.237 58.584 57.345 0.003 0.000 1.236 192 W CB -1.140 28.335 29.460 0.026 0.000 1.130 192 W HN 0.522 nan 8.180 nan 0.000 0.541 193 E N 0.993 120.614 120.200 -0.966 0.000 2.072 193 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 193 E C 2.471 178.846 176.600 -0.376 0.000 0.985 193 E CA 1.171 57.053 56.400 -0.862 0.000 0.801 193 E CB -0.497 28.608 29.700 -0.992 0.000 0.750 193 E HN 0.216 nan 8.360 nan 0.000 0.452 194 L N 0.449 121.512 121.223 -0.268 0.000 2.093 194 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 194 L C 2.346 179.156 176.870 -0.101 0.000 1.085 194 L CA 0.954 55.702 54.840 -0.154 0.000 0.755 194 L CB -0.040 41.953 42.059 -0.111 0.000 0.904 194 L HN 0.263 nan 8.230 nan 0.000 0.435 195 M N -1.020 118.540 119.600 -0.067 0.000 2.200 195 M HA -0.210 4.269 4.480 -0.001 0.000 0.265 195 M C 2.126 178.416 176.300 -0.017 0.000 1.066 195 M CA 1.405 56.695 55.300 -0.018 0.000 1.127 195 M CB -0.118 32.505 32.600 0.038 0.000 1.379 195 M HN 0.246 nan 8.290 nan 0.000 0.420 196 L N -0.115 121.091 121.223 -0.029 0.000 2.201 196 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 196 L C 2.040 178.885 176.870 -0.042 0.000 1.105 196 L CA 0.882 55.713 54.840 -0.014 0.000 0.775 196 L CB -0.325 41.724 42.059 -0.016 0.000 0.913 196 L HN 0.344 nan 8.230 nan 0.000 0.440 197 L N -1.014 120.165 121.223 -0.074 0.000 2.554 197 L HA 0.067 4.407 4.340 -0.001 0.000 0.226 197 L C 1.345 178.180 176.870 -0.058 0.000 1.137 197 L CA 0.776 55.574 54.840 -0.070 0.000 0.863 197 L CB 0.031 42.035 42.059 -0.092 0.000 0.985 197 L HN 0.460 nan 8.230 nan 0.000 0.451 198 G N -1.119 107.649 108.800 -0.053 0.000 2.273 198 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.162 198 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.162 198 G C 0.301 175.158 174.900 -0.071 0.000 1.006 198 G CA -0.244 44.824 45.100 -0.053 0.000 0.704 198 G HN 0.339 nan 8.290 nan 0.000 0.487 199 A N 0.447 123.222 122.820 -0.074 0.000 2.462 199 A HA 0.519 4.838 4.320 -0.001 0.000 0.243 199 A C 1.022 178.558 177.584 -0.081 0.000 1.076 199 A CA 0.735 52.713 52.037 -0.098 0.000 0.773 199 A CB 0.279 19.238 19.000 -0.068 0.000 1.010 199 A HN 0.188 nan 8.150 nan 0.000 0.493 200 D N 0.848 121.155 120.400 -0.155 0.000 2.355 200 D HA 0.253 4.892 4.640 -0.001 0.000 0.218 200 D C 0.869 177.240 176.300 0.118 0.000 1.004 200 D CA 1.555 55.516 54.000 -0.066 0.000 0.880 200 D CB 0.410 41.109 40.800 -0.168 0.000 0.911 200 D HN 0.809 nan 8.370 nan 0.000 0.528 201 G N 0.373 109.284 108.800 0.185 0.000 2.321 201 G HA2 0.158 4.117 3.960 -0.001 0.000 0.296 201 G HA3 0.158 4.117 3.960 -0.001 0.000 0.296 201 G C -1.899 173.132 174.900 0.219 0.000 1.287 201 G CA -0.788 44.460 45.100 0.246 0.000 0.846 201 G HN 0.027 nan 8.290 nan 0.000 0.508 202 N N -0.314 118.456 118.700 0.118 0.000 2.519 202 N HA 0.461 5.200 4.740 -0.001 0.000 0.286 202 N C -0.778 174.720 175.510 -0.020 0.000 1.079 202 N CA -0.634 52.451 53.050 0.058 0.000 0.878 202 N CB 1.186 39.702 38.487 0.048 0.000 1.375 202 N HN 0.490 nan 8.380 nan 0.000 0.514 203 I N 2.009 122.541 120.570 -0.064 0.000 2.293 203 I HA 0.112 4.281 4.170 -0.001 0.000 0.299 203 I C 0.487 176.563 176.117 -0.067 0.000 1.153 203 I CA -0.170 61.049 61.300 -0.135 0.000 1.302 203 I CB 0.162 38.024 38.000 -0.230 0.000 1.460 203 I HN 0.405 nan 8.210 nan 0.000 0.552 204 S N 4.122 119.802 115.700 -0.034 0.000 2.541 204 S HA 0.351 4.820 4.470 -0.001 0.000 0.283 204 S C 0.931 175.560 174.600 0.048 0.000 1.196 204 S CA -0.690 57.526 58.200 0.025 0.000 1.062 204 S CB 1.725 64.951 63.200 0.043 0.000 1.009 204 S HN 0.363 nan 8.310 nan 0.000 0.502 205 V N 4.409 124.391 119.914 0.113 0.000 2.500 205 V HA -0.031 4.088 4.120 -0.001 0.000 0.243 205 V C 2.447 178.602 176.094 0.102 0.000 1.039 205 V CA 1.752 64.109 62.300 0.094 0.000 1.053 205 V CB -0.923 30.965 31.823 0.107 0.000 0.695 205 V HN 0.938 nan 8.190 nan 0.000 0.463 206 T N 1.003 115.660 114.554 0.172 0.000 2.803 206 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 206 T C 1.973 176.764 174.700 0.151 0.000 1.052 206 T CA 1.491 63.709 62.100 0.196 0.000 1.136 206 T CB -0.393 68.693 68.868 0.363 0.000 0.864 206 T HN 0.528 nan 8.240 nan 0.000 0.467 207 A N 1.999 124.897 122.820 0.130 0.000 2.131 207 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 207 A C 2.214 179.914 177.584 0.194 0.000 1.158 207 A CA 1.091 53.196 52.037 0.113 0.000 0.665 207 A CB -0.539 18.505 19.000 0.074 0.000 0.795 207 A HN 0.436 nan 8.150 nan 0.000 0.460 208 N N 0.073 118.895 118.700 0.204 0.000 2.223 208 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 208 N C 1.631 177.323 175.510 0.303 0.000 1.016 208 N CA 1.906 55.130 53.050 0.290 0.000 0.863 208 N CB -0.153 38.438 38.487 0.173 0.000 0.983 208 N HN 0.844 nan 8.380 nan 0.000 0.429 209 I N -3.888 116.809 120.570 0.212 0.000 4.187 209 I HA 0.391 4.560 4.170 -0.001 0.000 0.326 209 I C 0.520 176.761 176.117 0.207 0.000 1.302 209 I CA -0.062 61.381 61.300 0.238 0.000 1.196 209 I CB 0.563 38.646 38.000 0.137 0.000 1.095 209 I HN -0.193 nan 8.210 nan 0.000 0.411 210 A N 2.818 125.697 122.820 0.098 0.000 3.297 210 A HA 0.529 4.848 4.320 -0.001 0.000 0.304 210 A C -1.845 175.707 177.584 -0.053 0.000 0.963 210 A CA -0.959 51.097 52.037 0.030 0.000 0.935 210 A CB -0.250 18.773 19.000 0.038 0.000 1.093 210 A HN 0.139 nan 8.150 nan 0.000 0.480 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 1.391 178.576 177.300 -0.191 0.000 1.153 211 P CA 1.106 64.055 63.100 -0.251 0.000 0.848 211 P CB 0.330 31.661 31.700 -0.615 0.000 0.787 212 K N 0.276 120.548 120.400 -0.214 0.000 2.026 212 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 212 K C 2.253 178.815 176.600 -0.064 0.000 1.048 212 K CA 1.535 57.745 56.287 -0.129 0.000 0.929 212 K CB -0.629 31.809 32.500 -0.104 0.000 0.713 212 K HN -0.068 nan 8.250 nan 0.000 0.439 213 A N 1.034 123.827 122.820 -0.045 0.000 1.883 213 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 213 A C 2.092 179.679 177.584 0.005 0.000 1.186 213 A CA 1.903 53.929 52.037 -0.017 0.000 0.624 213 A CB -0.564 18.429 19.000 -0.011 0.000 0.822 213 A HN 0.474 nan 8.150 nan 0.000 0.444 214 M N -0.307 119.304 119.600 0.018 0.000 2.296 214 M HA -0.031 4.448 4.480 -0.001 0.000 0.265 214 M C 2.175 178.493 176.300 0.031 0.000 1.064 214 M CA 1.790 57.122 55.300 0.052 0.000 1.109 214 M CB -0.574 32.069 32.600 0.071 0.000 1.396 214 M HN 0.369 nan 8.290 nan 0.000 0.430 215 S N 0.041 115.741 115.700 -0.000 0.000 2.368 215 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 215 S C 1.656 176.260 174.600 0.006 0.000 1.029 215 S CA 1.562 59.759 58.200 -0.005 0.000 0.988 215 S CB -0.282 62.899 63.200 -0.031 0.000 0.838 215 S HN 0.708 nan 8.310 nan 0.000 0.462 216 E N 0.446 120.647 120.200 0.001 0.000 2.072 216 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 216 E C 2.127 178.740 176.600 0.023 0.000 0.982 216 E CA 1.140 57.544 56.400 0.006 0.000 0.803 216 E CB -0.470 29.228 29.700 -0.004 0.000 0.755 216 E HN 0.361 nan 8.360 nan 0.000 0.453 217 V N 1.816 121.749 119.914 0.031 0.000 2.282 217 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 217 V C 2.611 178.754 176.094 0.082 0.000 1.057 217 V CA 1.879 64.213 62.300 0.056 0.000 1.032 217 V CB -0.582 31.288 31.823 0.078 0.000 0.645 217 V HN 0.476 nan 8.190 nan 0.000 0.447 218 C N -0.085 119.258 119.300 0.072 0.000 2.432 218 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 218 C C 3.094 178.120 174.990 0.060 0.000 1.249 218 C CA 0.824 59.886 59.018 0.073 0.000 1.725 218 C CB -1.379 26.396 27.740 0.059 0.000 2.028 218 C HN 0.652 nan 8.230 nan 0.000 0.477 219 A N 0.048 122.893 122.820 0.043 0.000 1.902 219 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 219 A C 2.266 179.873 177.584 0.038 0.000 1.181 219 A CA 2.190 54.247 52.037 0.034 0.000 0.623 219 A CB -0.736 18.276 19.000 0.022 0.000 0.818 219 A HN 0.384 nan 8.150 nan 0.000 0.443 220 V N -0.473 119.467 119.914 0.043 0.000 2.515 220 V HA -0.165 3.954 4.120 -0.001 0.000 0.250 220 V C 2.945 179.078 176.094 0.066 0.000 1.058 220 V CA 1.762 64.090 62.300 0.046 0.000 1.064 220 V CB -0.901 30.945 31.823 0.039 0.000 0.675 220 V HN 0.616 nan 8.190 nan 0.000 0.461 221 A N -0.290 122.583 122.820 0.089 0.000 1.930 221 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 221 A C 2.131 179.757 177.584 0.070 0.000 1.176 221 A CA 1.215 53.319 52.037 0.112 0.000 0.632 221 A CB -0.413 18.684 19.000 0.162 0.000 0.819 221 A HN 0.471 nan 8.150 nan 0.000 0.445 222 I N -0.087 120.516 120.570 0.056 0.000 2.361 222 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 222 I C 2.632 178.765 176.117 0.028 0.000 1.133 222 I CA 0.977 62.298 61.300 0.035 0.000 1.413 222 I CB -0.096 37.925 38.000 0.035 0.000 1.073 222 I HN 0.345 nan 8.210 nan 0.000 0.424 223 A N 0.006 122.845 122.820 0.032 0.000 2.206 223 A HA -0.064 4.255 4.320 -0.001 0.000 0.211 223 A C 1.128 178.729 177.584 0.027 0.000 1.158 223 A CA 0.287 52.340 52.037 0.026 0.000 0.761 223 A CB -0.259 18.756 19.000 0.025 0.000 0.801 223 A HN 0.435 nan 8.150 nan 0.000 0.473 224 K N -0.232 120.189 120.400 0.036 0.000 3.167 224 K HA -0.155 4.164 4.320 -0.001 0.000 0.272 224 K C -0.796 175.831 176.600 0.045 0.000 1.137 224 K CA 0.816 57.126 56.287 0.038 0.000 0.800 224 K CB -1.528 30.985 32.500 0.022 0.000 1.253 224 K HN 0.531 nan 8.250 nan 0.000 0.497 225 D N 1.559 121.992 120.400 0.054 0.000 2.500 225 D HA 0.097 4.736 4.640 -0.001 0.000 0.219 225 D C 1.048 177.395 176.300 0.077 0.000 1.137 225 D CA -0.166 53.865 54.000 0.052 0.000 0.946 225 D CB 0.528 41.352 40.800 0.040 0.000 1.022 225 D HN 0.200 nan 8.370 nan 0.000 0.518 226 E N 1.959 122.212 120.200 0.088 0.000 2.070 226 E HA -0.331 4.018 4.350 -0.001 0.000 0.197 226 E C 1.692 178.365 176.600 0.122 0.000 1.004 226 E CA 1.279 57.759 56.400 0.134 0.000 0.805 226 E CB 0.051 29.820 29.700 0.116 0.000 0.744 226 E HN 0.606 nan 8.360 nan 0.000 0.451 227 Q N 1.082 120.924 119.800 0.071 0.000 2.084 227 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 227 Q C 2.088 178.096 176.000 0.012 0.000 0.978 227 Q CA 1.577 57.404 55.803 0.040 0.000 0.844 227 Q CB -0.248 28.506 28.738 0.026 0.000 0.898 227 Q HN 0.035 nan 8.270 nan 0.000 0.426 228 Q N 0.241 120.052 119.800 0.018 0.000 2.245 228 Q HA 0.156 4.495 4.340 -0.001 0.000 0.201 228 Q C 1.975 177.967 176.000 -0.013 0.000 0.955 228 Q CA 1.643 57.446 55.803 -0.001 0.000 0.870 228 Q CB -0.507 28.236 28.738 0.009 0.000 0.945 228 Q HN 0.548 nan 8.270 nan 0.000 0.461 229 A N 0.229 123.066 122.820 0.028 0.000 1.968 229 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 229 A C 2.012 179.502 177.584 -0.155 0.000 1.169 229 A CA 1.504 53.565 52.037 0.040 0.000 0.638 229 A CB -0.412 18.713 19.000 0.208 0.000 0.812 229 A HN 0.338 nan 8.150 nan 0.000 0.446 230 K N -0.199 120.081 120.400 -0.199 0.000 2.031 230 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 230 K C 2.206 178.565 176.600 -0.402 0.000 1.049 230 K CA 1.958 57.912 56.287 -0.556 0.000 0.939 230 K CB -0.354 31.994 32.500 -0.254 0.000 0.717 230 K HN 0.551 nan 8.250 nan 0.000 0.438 231 T N -0.486 113.947 114.554 -0.202 0.000 2.867 231 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 231 T C 2.011 176.622 174.700 -0.149 0.000 1.057 231 T CA 0.823 62.833 62.100 -0.151 0.000 1.136 231 T CB -0.220 68.597 68.868 -0.084 0.000 0.874 231 T HN 0.177 nan 8.240 nan 0.000 0.466 232 L N 0.977 122.116 121.223 -0.140 0.000 2.072 232 L HA 0.048 4.388 4.340 -0.001 0.000 0.205 232 L C 2.884 179.667 176.870 -0.145 0.000 1.079 232 L CA 1.631 56.406 54.840 -0.108 0.000 0.752 232 L CB -0.631 41.390 42.059 -0.064 0.000 0.906 232 L HN 0.346 nan 8.230 nan 0.000 0.436 233 N N 0.127 118.677 118.700 -0.249 0.000 2.244 233 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 233 N C 1.570 176.915 175.510 -0.274 0.000 1.016 233 N CA 0.904 53.781 53.050 -0.289 0.000 0.866 233 N CB 0.032 38.126 38.487 -0.656 0.000 0.980 233 N HN 0.147 nan 8.380 nan 0.000 0.430 234 N N 0.574 119.100 118.700 -0.291 0.000 2.205 234 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 234 N C 1.110 176.538 175.510 -0.138 0.000 1.015 234 N CA 0.926 53.857 53.050 -0.199 0.000 0.862 234 N CB -0.098 38.290 38.487 -0.165 0.000 0.986 234 N HN 0.416 nan 8.380 nan 0.000 0.429 235 K N 0.365 120.690 120.400 -0.126 0.000 2.283 235 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 235 K C 1.498 178.033 176.600 -0.109 0.000 1.048 235 K CA 0.813 57.043 56.287 -0.094 0.000 0.948 235 K CB 0.071 32.527 32.500 -0.073 0.000 0.742 235 K HN 0.422 nan 8.250 nan 0.000 0.458 236 I N -4.612 115.864 120.570 -0.158 0.000 4.147 236 I HA 0.328 4.497 4.170 -0.001 0.000 0.329 236 I C 1.536 177.380 176.117 -0.454 0.000 1.424 236 I CA -0.180 60.980 61.300 -0.232 0.000 1.127 236 I CB 0.623 38.512 38.000 -0.185 0.000 1.128 236 I HN -0.200 nan 8.210 nan 0.000 0.417 237 A N 2.093 124.728 122.820 -0.308 0.000 1.933 237 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 237 A C 1.884 179.384 177.584 -0.140 0.000 1.175 237 A CA 2.014 53.915 52.037 -0.225 0.000 0.628 237 A CB -0.705 18.264 19.000 -0.052 0.000 0.814 237 A HN 0.524 nan 8.150 nan 0.000 0.444 238 N N -0.215 118.426 118.700 -0.099 0.000 2.309 238 N HA -0.083 4.656 4.740 -0.001 0.000 0.182 238 N C 1.329 176.830 175.510 -0.014 0.000 1.018 238 N CA 0.872 53.907 53.050 -0.025 0.000 0.876 238 N CB -0.392 38.086 38.487 -0.015 0.000 0.972 238 N HN 0.306 nan 8.380 nan 0.000 0.434 239 L N 0.931 122.099 121.223 -0.091 0.000 2.017 239 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 239 L C 1.988 178.919 176.870 0.102 0.000 1.073 239 L CA 1.567 56.389 54.840 -0.030 0.000 0.745 239 L CB -1.378 40.634 42.059 -0.077 0.000 0.894 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 H N -0.898 118.266 119.070 0.156 0.000 2.426 240 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 240 H C 2.078 177.592 175.328 0.310 0.000 1.107 240 H CA 1.437 57.633 56.048 0.247 0.000 1.298 240 H CB -0.477 29.392 29.762 0.179 0.000 1.377 240 H HN 0.465 nan 8.280 nan 0.000 0.519 241 N N 0.380 119.263 118.700 0.306 0.000 2.305 241 N HA -0.092 4.647 4.740 -0.001 0.000 0.179 241 N C 1.917 177.564 175.510 0.228 0.000 1.019 241 N CA 0.166 53.361 53.050 0.242 0.000 0.869 241 N CB 0.159 38.734 38.487 0.146 0.000 1.000 241 N HN 0.162 nan 8.380 nan 0.000 0.431 242 I N 1.754 122.419 120.570 0.159 0.000 2.353 242 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 242 I C 1.759 177.905 176.117 0.049 0.000 1.119 242 I CA 0.580 61.936 61.300 0.093 0.000 1.417 242 I CB -0.443 37.599 38.000 0.071 0.000 1.078 242 I HN 0.196 nan 8.210 nan 0.000 0.421 243 L N -0.331 120.921 121.223 0.049 0.000 2.633 243 L HA -0.136 4.203 4.340 -0.001 0.000 0.235 243 L C 0.557 177.105 176.870 -0.538 0.000 1.163 243 L CA 0.693 55.415 54.840 -0.197 0.000 0.859 243 L CB -0.474 41.445 42.059 -0.233 0.000 0.973 243 L HN 0.138 nan 8.230 nan 0.000 0.451 244 F N -2.585 117.360 119.950 -0.008 0.000 2.815 244 F HA 0.099 4.625 4.527 -0.001 0.000 0.335 244 F C 1.836 177.576 175.800 -0.099 0.000 1.179 244 F CA -0.656 57.324 58.000 -0.032 0.000 1.204 244 F CB -0.452 38.549 39.000 0.003 0.000 1.050 244 F HN 0.102 nan 8.300 nan 0.000 0.510 245 C N -1.495 117.750 119.300 -0.093 0.000 2.435 245 C HA 0.073 4.532 4.460 -0.001 0.000 0.279 245 C C 0.973 175.715 174.990 -0.414 0.000 1.321 245 C CA 0.456 59.289 59.018 -0.308 0.000 1.752 245 C CB -0.834 26.562 27.740 -0.573 0.000 1.959 245 C HN 0.384 nan 8.230 nan 0.000 0.500 246 E N 0.599 120.601 120.200 -0.329 0.000 2.339 246 E HA 0.405 4.754 4.350 -0.001 0.000 0.262 246 E C -0.630 175.928 176.600 -0.069 0.000 0.934 246 E CA -0.582 55.706 56.400 -0.187 0.000 0.802 246 E CB 1.620 31.211 29.700 -0.182 0.000 1.275 246 E HN 0.141 nan 8.360 nan 0.000 0.427 247 S N 1.570 117.259 115.700 -0.020 0.000 2.546 247 S HA -0.055 4.414 4.470 -0.001 0.000 0.290 247 S C 0.182 174.777 174.600 -0.009 0.000 1.290 247 S CA 0.054 58.270 58.200 0.026 0.000 1.069 247 S CB -0.119 63.095 63.200 0.023 0.000 0.846 247 S HN 0.445 nan 8.310 nan 0.000 0.495 248 N N 3.507 122.214 118.700 0.012 0.000 2.454 248 N HA 0.103 4.842 4.740 -0.001 0.000 0.254 248 N C -1.417 174.085 175.510 -0.013 0.000 1.228 248 N CA -1.398 51.605 53.050 -0.078 0.000 0.900 248 N CB 0.560 39.012 38.487 -0.059 0.000 1.089 248 N HN 0.262 nan 8.380 nan 0.000 0.449 249 P HA 0.112 nan 4.420 nan 0.000 0.256 249 P C 0.901 178.174 177.300 -0.044 0.000 1.384 249 P CA 0.202 63.267 63.100 -0.058 0.000 0.879 249 P CB 0.038 31.720 31.700 -0.030 0.000 1.403 250 I N 1.139 121.685 120.570 -0.039 0.000 2.151 250 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 250 I C -0.542 175.584 176.117 0.014 0.000 1.080 250 I CA 1.852 63.147 61.300 -0.009 0.000 1.339 250 I CB -1.903 36.082 38.000 -0.025 0.000 1.039 250 I HN 0.086 nan 8.210 nan 0.000 0.409 251 P HA -0.107 nan 4.420 nan 0.000 0.215 251 P C 2.000 179.319 177.300 0.032 0.000 1.157 251 P CA 0.923 64.015 63.100 -0.014 0.000 0.856 251 P CB 0.048 31.674 31.700 -0.123 0.000 0.786 252 V N 0.277 120.158 119.914 -0.054 0.000 2.490 252 V HA -0.232 3.888 4.120 -0.001 0.000 0.250 252 V C 2.024 178.137 176.094 0.031 0.000 1.061 252 V CA 1.908 64.194 62.300 -0.022 0.000 1.064 252 V CB -0.853 30.930 31.823 -0.067 0.000 0.670 252 V HN 0.045 nan 8.190 nan 0.000 0.461 253 K N -1.007 119.421 120.400 0.047 0.000 2.062 253 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 253 K C 2.014 178.661 176.600 0.079 0.000 1.051 253 K CA 1.705 58.023 56.287 0.052 0.000 0.941 253 K CB -0.446 32.086 32.500 0.053 0.000 0.719 253 K HN 0.717 nan 8.250 nan 0.000 0.440 254 W N 1.646 122.947 121.300 0.001 0.000 2.388 254 W HA -0.122 4.538 4.660 -0.001 0.000 0.294 254 W C 1.942 178.503 176.519 0.070 0.000 1.212 254 W CA 1.489 58.859 57.345 0.042 0.000 1.271 254 W CB 0.015 29.489 29.460 0.024 0.000 1.126 254 W HN 0.053 nan 8.180 nan 0.000 0.535 255 A N 0.605 123.505 122.820 0.134 0.000 1.865 255 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 255 A C 1.845 179.403 177.584 -0.044 0.000 1.191 255 A CA 1.663 53.735 52.037 0.058 0.000 0.623 255 A CB -1.245 17.794 19.000 0.066 0.000 0.826 255 A HN 0.203 nan 8.150 nan 0.000 0.444 256 L N -0.327 120.874 121.223 -0.037 0.000 2.127 256 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 256 L C 2.370 179.146 176.870 -0.156 0.000 1.089 256 L CA 2.226 57.019 54.840 -0.077 0.000 0.757 256 L CB -1.155 40.884 42.059 -0.033 0.000 0.899 256 L HN 0.700 nan 8.230 nan 0.000 0.434 257 H N -0.419 118.456 119.070 -0.325 0.000 2.395 257 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 257 H C 1.745 176.817 175.328 -0.427 0.000 1.070 257 H CA 1.383 57.158 56.048 -0.455 0.000 1.356 257 H CB 0.471 29.766 29.762 -0.777 0.000 1.401 257 H HN 0.458 nan 8.280 nan 0.000 0.524 258 E N 0.160 120.089 120.200 -0.453 0.000 2.204 258 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 258 E C 1.987 178.428 176.600 -0.265 0.000 0.989 258 E CA 0.691 56.890 56.400 -0.336 0.000 0.824 258 E CB 0.078 29.703 29.700 -0.125 0.000 0.756 258 E HN 0.540 nan 8.360 nan 0.000 0.477 259 M N -0.760 118.697 119.600 -0.237 0.000 2.595 259 M HA 0.075 4.554 4.480 -0.001 0.000 0.248 259 M C 1.211 177.355 176.300 -0.260 0.000 1.119 259 M CA 0.681 55.855 55.300 -0.210 0.000 1.079 259 M CB 0.565 33.053 32.600 -0.187 0.000 1.472 259 M HN 0.244 nan 8.290 nan 0.000 0.501 260 G N 0.567 109.174 108.800 -0.322 0.000 2.148 260 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 260 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 260 G C 0.627 175.368 174.900 -0.265 0.000 0.981 260 G CA 0.207 45.121 45.100 -0.310 0.000 0.670 260 G HN 0.476 nan 8.290 nan 0.000 0.528 261 L N -0.405 120.658 121.223 -0.266 0.000 2.253 261 L HA 0.430 4.769 4.340 -0.001 0.000 0.205 261 L C 1.730 178.502 176.870 -0.164 0.000 1.078 261 L CA 1.124 55.817 54.840 -0.245 0.000 0.805 261 L CB -0.158 41.708 42.059 -0.322 0.000 0.963 261 L HN 0.601 nan 8.230 nan 0.000 0.459 262 I N -5.390 115.101 120.570 -0.132 0.000 3.108 262 I HA 0.493 4.662 4.170 -0.001 0.000 0.312 262 I C -0.755 175.361 176.117 -0.003 0.000 1.095 262 I CA -0.940 60.314 61.300 -0.076 0.000 1.000 262 I CB 2.053 40.012 38.000 -0.068 0.000 1.229 262 I HN -0.250 nan 8.210 nan 0.000 0.454 263 D N 0.938 121.330 120.400 -0.014 0.000 2.478 263 D HA 0.165 4.804 4.640 -0.001 0.000 0.269 263 D C 0.959 177.168 176.300 -0.151 0.000 1.232 263 D CA 0.320 54.321 54.000 0.001 0.000 1.059 263 D CB 1.846 42.623 40.800 -0.038 0.000 1.104 263 D HN 0.799 nan 8.370 nan 0.000 0.566 264 T N -2.398 111.980 114.554 -0.293 0.000 3.148 264 T HA 0.161 4.510 4.350 -0.001 0.000 0.253 264 T C 1.086 175.737 174.700 -0.082 0.000 1.134 264 T CA -0.201 61.708 62.100 -0.319 0.000 1.051 264 T CB -0.304 68.396 68.868 -0.280 0.000 0.959 264 T HN 0.348 nan 8.240 nan 0.000 0.525 265 G N 1.245 110.003 108.800 -0.071 0.000 2.353 265 G HA2 0.459 4.418 3.960 -0.001 0.000 0.239 265 G HA3 0.459 4.418 3.960 -0.001 0.000 0.239 265 G C -0.742 174.143 174.900 -0.025 0.000 1.295 265 G CA -0.358 44.718 45.100 -0.039 0.000 0.884 265 G HN 0.666 nan 8.290 nan 0.000 0.537 266 I N 1.062 121.626 120.570 -0.010 0.000 2.787 266 I HA 0.390 4.559 4.170 -0.001 0.000 0.294 266 I C -0.599 175.514 176.117 -0.008 0.000 1.365 266 I CA -1.045 60.252 61.300 -0.006 0.000 1.029 266 I CB 1.722 39.733 38.000 0.018 0.000 1.313 266 I HN 0.532 nan 8.210 nan 0.000 0.431 267 R N 6.494 126.986 120.500 -0.013 0.000 2.368 267 R HA 0.580 4.920 4.340 -0.001 0.000 0.302 267 R C -0.881 175.414 176.300 -0.010 0.000 1.002 267 R CA -0.812 55.282 56.100 -0.010 0.000 0.929 267 R CB 1.337 31.631 30.300 -0.010 0.000 1.073 267 R HN 0.512 nan 8.270 nan 0.000 0.464 268 L N 4.208 125.426 121.223 -0.008 0.000 2.499 268 L HA 0.028 4.368 4.340 -0.001 0.000 0.281 268 L C -0.686 176.176 176.870 -0.014 0.000 1.234 268 L CA -0.899 53.935 54.840 -0.010 0.000 0.839 268 L CB 0.386 42.440 42.059 -0.009 0.000 1.104 268 L HN 0.526 nan 8.230 nan 0.000 0.500 269 P HA -0.038 nan 4.420 nan 0.000 0.239 269 P C 0.075 177.365 177.300 -0.017 0.000 1.184 269 P CA 0.287 63.375 63.100 -0.019 0.000 0.760 269 P CB 0.236 31.920 31.700 -0.026 0.000 0.884 270 L N 1.107 122.321 121.223 -0.016 0.000 2.436 270 L HA 0.260 4.599 4.340 -0.001 0.000 0.265 270 L C 1.075 177.940 176.870 -0.009 0.000 1.168 270 L CA 0.578 55.411 54.840 -0.013 0.000 0.815 270 L CB 0.534 42.586 42.059 -0.012 0.000 1.109 270 L HN 0.032 nan 8.230 nan 0.000 0.462 271 T N 0.079 114.627 114.554 -0.009 0.000 2.906 271 T HA 0.669 5.018 4.350 -0.001 0.000 0.295 271 T C -2.809 171.884 174.700 -0.011 0.000 1.061 271 T CA -1.970 60.123 62.100 -0.011 0.000 1.000 271 T CB 1.794 70.650 68.868 -0.020 0.000 1.103 271 T HN 0.356 nan 8.240 nan 0.000 0.486 272 P HA 0.138 nan 4.420 nan 0.000 0.269 272 P C 0.077 177.286 177.300 -0.151 0.000 1.209 272 P CA -0.646 62.445 63.100 -0.015 0.000 0.776 272 P CB 0.405 32.106 31.700 0.001 0.000 0.876 273 L N 2.321 123.418 121.223 -0.209 0.000 2.653 273 L HA 0.039 4.379 4.340 -0.001 0.000 0.288 273 L C 0.474 177.150 176.870 -0.323 0.000 1.243 273 L CA 0.296 54.978 54.840 -0.263 0.000 0.906 273 L CB -0.605 41.253 42.059 -0.335 0.000 1.154 273 L HN 0.536 nan 8.230 nan 0.000 0.498 274 A N 4.965 127.746 122.820 -0.064 0.000 2.531 274 A HA 0.091 4.410 4.320 -0.001 0.000 0.236 274 A C 1.271 178.745 177.584 -0.184 0.000 1.062 274 A CA -0.107 51.885 52.037 -0.075 0.000 0.760 274 A CB 0.043 19.079 19.000 0.060 0.000 0.995 274 A HN 0.907 nan 8.150 nan 0.000 0.501 275 E N 1.317 121.381 120.200 -0.226 0.000 2.086 275 E HA -0.318 4.031 4.350 -0.001 0.000 0.205 275 E C 2.085 178.552 176.600 -0.222 0.000 1.027 275 E CA 2.313 58.582 56.400 -0.219 0.000 0.830 275 E CB -0.327 29.276 29.700 -0.161 0.000 0.751 275 E HN 0.943 nan 8.360 nan 0.000 0.456 276 Q N -0.637 118.976 119.800 -0.313 0.000 2.268 276 Q HA -0.208 4.131 4.340 -0.001 0.000 0.210 276 Q C 1.617 177.374 176.000 -0.405 0.000 0.988 276 Q CA 1.848 57.410 55.803 -0.401 0.000 0.883 276 Q CB -0.535 27.858 28.738 -0.576 0.000 0.911 276 Q HN 0.395 nan 8.270 nan 0.000 0.430 277 Y N 0.298 120.546 120.300 -0.088 0.000 2.503 277 Y HA 0.206 4.755 4.550 -0.001 0.000 0.278 277 Y C 2.077 177.943 175.900 -0.057 0.000 1.111 277 Y CA -0.193 57.867 58.100 -0.066 0.000 1.270 277 Y CB 0.110 38.526 38.460 -0.074 0.000 1.063 277 Y HN -0.018 nan 8.280 nan 0.000 0.548 278 R N 0.256 120.761 120.500 0.008 0.000 2.091 278 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 278 R C 1.964 178.339 176.300 0.125 0.000 1.136 278 R CA 1.876 58.002 56.100 0.043 0.000 0.959 278 R CB -0.195 30.082 30.300 -0.039 0.000 0.856 278 R HN 0.210 nan 8.270 nan 0.000 0.437 279 E N 0.294 120.537 120.200 0.072 0.000 2.046 279 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 279 E C -0.873 175.773 176.600 0.077 0.000 0.982 279 E CA 1.052 57.495 56.400 0.072 0.000 0.800 279 E CB -0.833 28.890 29.700 0.038 0.000 0.756 279 E HN 0.106 nan 8.360 nan 0.000 0.449 280 P HA -0.158 nan 4.420 nan 0.000 0.216 280 P C 1.396 178.751 177.300 0.093 0.000 1.150 280 P CA 1.019 64.168 63.100 0.083 0.000 0.843 280 P CB -0.054 31.710 31.700 0.106 0.000 0.787 281 L N -0.208 121.087 121.223 0.119 0.000 2.017 281 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 281 L C 2.426 179.359 176.870 0.106 0.000 1.073 281 L CA 1.830 56.743 54.840 0.121 0.000 0.745 281 L CB -1.080 41.081 42.059 0.170 0.000 0.894 281 L HN -0.231 nan 8.230 nan 0.000 0.432 282 R N -0.621 119.949 120.500 0.116 0.000 2.091 282 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 282 R C 2.020 178.353 176.300 0.055 0.000 1.136 282 R CA 1.747 57.899 56.100 0.087 0.000 0.959 282 R CB -0.177 30.178 30.300 0.092 0.000 0.856 282 R HN 0.495 nan 8.270 nan 0.000 0.437 283 N N 0.328 119.060 118.700 0.053 0.000 2.142 283 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 283 N C 1.570 177.099 175.510 0.032 0.000 1.023 283 N CA 1.484 54.556 53.050 0.037 0.000 0.852 283 N CB -0.439 38.070 38.487 0.036 0.000 0.998 283 N HN 0.280 nan 8.380 nan 0.000 0.424 284 A N 1.288 124.132 122.820 0.039 0.000 1.933 284 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 284 A C 2.343 179.940 177.584 0.022 0.000 1.175 284 A CA 0.906 52.960 52.037 0.029 0.000 0.628 284 A CB -0.740 18.282 19.000 0.038 0.000 0.814 284 A HN 0.218 nan 8.150 nan 0.000 0.444 285 L N -1.053 120.189 121.223 0.030 0.000 2.131 285 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 285 L C 2.567 179.445 176.870 0.014 0.000 1.092 285 L CA 1.586 56.440 54.840 0.024 0.000 0.759 285 L CB -0.357 41.719 42.059 0.029 0.000 0.903 285 L HN 0.383 nan 8.230 nan 0.000 0.435 286 K N -0.326 120.082 120.400 0.014 0.000 2.062 286 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 286 K C 1.660 178.262 176.600 0.004 0.000 1.051 286 K CA 1.172 57.463 56.287 0.007 0.000 0.941 286 K CB -0.024 32.481 32.500 0.009 0.000 0.719 286 K HN 0.226 nan 8.250 nan 0.000 0.440 287 D N 0.799 121.201 120.400 0.004 0.000 2.144 287 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 287 D C 1.511 177.806 176.300 -0.007 0.000 0.978 287 D CA 1.006 55.005 54.000 -0.001 0.000 0.833 287 D CB -0.063 40.736 40.800 -0.000 0.000 0.961 287 D HN 0.180 nan 8.370 nan 0.000 0.470 288 A N -0.134 122.681 122.820 -0.007 0.000 2.238 288 A HA 0.382 4.701 4.320 -0.001 0.000 0.208 288 A C 1.790 179.370 177.584 -0.006 0.000 1.177 288 A CA 1.003 53.032 52.037 -0.014 0.000 0.804 288 A CB -0.386 18.604 19.000 -0.017 0.000 0.823 288 A HN 0.242 nan 8.150 nan 0.000 0.482 289 G N -0.634 108.165 108.800 -0.001 0.000 2.153 289 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.252 289 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.252 289 G C 0.757 175.663 174.900 0.010 0.000 0.994 289 G CA 0.667 45.769 45.100 0.002 0.000 0.698 289 G HN 0.504 nan 8.290 nan 0.000 0.521 290 I N -0.884 119.694 120.570 0.014 0.000 2.480 290 I HA 0.180 4.349 4.170 -0.001 0.000 0.251 290 I C 1.448 177.568 176.117 0.006 0.000 1.124 290 I CA 0.658 61.974 61.300 0.027 0.000 1.444 290 I CB -0.139 37.883 38.000 0.036 0.000 1.098 290 I HN 0.145 nan 8.210 nan 0.000 0.428 291 I N 0.000 120.568 120.570 -0.003 0.000 2.984 291 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 291 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 291 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494