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 2fzb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.371 176.300 0.119 0.000 1.140 0 M CA 0.000 55.340 55.300 0.067 0.000 0.988 0 M CB 0.000 32.622 32.600 0.037 0.000 1.302 1 A N 2.555 125.410 122.820 0.059 0.000 2.477 1 A HA 0.487 4.816 4.320 0.015 0.000 0.246 1 A C 0.911 178.548 177.584 0.089 0.000 1.078 1 A CA 0.401 52.464 52.037 0.044 0.000 0.770 1 A CB 0.061 19.069 19.000 0.013 0.000 1.011 1 A HN 1.300 nan 8.150 nan 0.000 0.494 2 S N 2.034 117.762 115.700 0.048 0.000 2.558 2 S HA 0.145 4.624 4.470 0.015 0.000 0.217 2 S C 0.685 175.322 174.600 0.061 0.000 0.975 2 S CA -0.082 58.169 58.200 0.086 0.000 0.912 2 S CB 0.005 63.136 63.200 -0.115 0.000 0.776 2 S HN 0.713 nan 8.310 nan 0.000 0.526 3 R N 0.052 120.562 120.500 0.016 0.000 2.854 3 R HA 0.676 5.025 4.340 0.015 0.000 0.271 3 R C -1.353 174.927 176.300 -0.034 0.000 0.994 3 R CA -0.768 55.318 56.100 -0.023 0.000 0.945 3 R CB 1.828 32.108 30.300 -0.033 0.000 1.194 3 R HN 0.280 nan 8.270 nan 0.000 0.476 4 I N 1.867 122.396 120.570 -0.068 0.000 2.569 4 I HA 0.271 4.449 4.170 0.015 0.000 0.296 4 I C -1.043 175.036 176.117 -0.063 0.000 1.028 4 I CA -1.315 59.949 61.300 -0.061 0.000 1.082 4 I CB 1.782 39.742 38.000 -0.066 0.000 1.264 4 I HN 0.432 nan 8.210 nan 0.000 0.429 5 L N 7.871 129.071 121.223 -0.038 0.000 2.360 5 L HA 0.383 4.731 4.340 0.015 0.000 0.276 5 L C -0.924 175.936 176.870 -0.017 0.000 1.121 5 L CA 0.299 55.126 54.840 -0.022 0.000 0.845 5 L CB 0.528 42.580 42.059 -0.012 0.000 1.143 5 L HN 0.476 nan 8.230 nan 0.000 0.452 6 L N 4.221 125.444 121.223 -0.000 0.000 2.399 6 L HA 0.332 4.681 4.340 0.015 0.000 0.265 6 L C 1.045 177.931 176.870 0.027 0.000 1.089 6 L CA -0.730 54.121 54.840 0.018 0.000 0.802 6 L CB 0.838 42.928 42.059 0.051 0.000 1.180 6 L HN 0.749 nan 8.230 nan 0.000 0.454 7 N N 0.590 119.310 118.700 0.033 0.000 2.575 7 N HA -0.149 4.600 4.740 0.015 0.000 0.192 7 N C 0.536 176.080 175.510 0.056 0.000 1.200 7 N CA 0.331 53.404 53.050 0.039 0.000 0.897 7 N CB -0.525 37.986 38.487 0.039 0.000 0.990 7 N HN 0.648 nan 8.380 nan 0.000 0.449 8 N N -1.041 117.691 118.700 0.054 0.000 2.203 8 N HA 0.153 4.902 4.740 0.015 0.000 0.207 8 N C 1.051 176.581 175.510 0.033 0.000 1.130 8 N CA 0.368 53.446 53.050 0.047 0.000 0.861 8 N CB -0.025 38.472 38.487 0.017 0.000 1.005 8 N HN 0.254 nan 8.380 nan 0.000 0.507 9 G N -0.809 108.011 108.800 0.033 0.000 2.195 9 G HA2 -0.183 3.786 3.960 0.015 0.000 0.246 9 G HA3 -0.183 3.786 3.960 0.015 0.000 0.246 9 G C 0.228 175.147 174.900 0.032 0.000 0.984 9 G CA 0.192 45.307 45.100 0.026 0.000 0.633 9 G HN 0.820 nan 8.290 nan 0.000 0.525 10 A N 0.037 122.888 122.820 0.052 0.000 2.279 10 A HA 0.733 5.061 4.320 0.015 0.000 0.303 10 A C 0.289 177.921 177.584 0.080 0.000 1.108 10 A CA -0.276 51.813 52.037 0.087 0.000 0.830 10 A CB 0.745 19.832 19.000 0.146 0.000 1.106 10 A HN 0.153 nan 8.150 nan 0.000 0.493 11 K N 1.366 121.816 120.400 0.083 0.000 2.265 11 K HA 0.368 4.697 4.320 0.015 0.000 0.267 11 K C -1.072 175.473 176.600 -0.091 0.000 0.994 11 K CA -0.051 56.239 56.287 0.005 0.000 0.860 11 K CB 1.601 34.108 32.500 0.012 0.000 1.099 11 K HN 0.813 nan 8.250 nan 0.000 0.448 12 M N 5.013 124.428 119.600 -0.309 0.000 2.205 12 M HA 0.328 4.817 4.480 0.015 0.000 0.344 12 M C -2.504 173.522 176.300 -0.458 0.000 1.085 12 M CA -1.844 52.948 55.300 -0.847 0.000 1.001 12 M CB 1.694 33.741 32.600 -0.922 0.000 1.626 12 M HN 0.092 nan 8.290 nan 0.000 0.442 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C 0.473 177.818 177.300 0.074 0.000 1.205 13 P CA 0.090 63.172 63.100 -0.030 0.000 0.765 13 P CB 0.188 31.966 31.700 0.131 0.000 0.828 14 I N 1.070 121.693 120.570 0.089 0.000 3.111 14 I HA 0.088 4.267 4.170 0.015 0.000 0.272 14 I C 0.157 176.346 176.117 0.120 0.000 1.268 14 I CA 0.943 62.292 61.300 0.082 0.000 1.467 14 I CB -0.064 37.954 38.000 0.030 0.000 1.087 14 I HN 0.090 nan 8.210 nan 0.000 0.467 15 L N 2.239 123.573 121.223 0.184 0.000 2.372 15 L HA 0.857 5.206 4.340 0.015 0.000 0.274 15 L C -0.177 176.827 176.870 0.222 0.000 0.988 15 L CA -0.342 54.581 54.840 0.138 0.000 0.833 15 L CB 1.064 43.138 42.059 0.024 0.000 1.236 15 L HN 0.128 nan 8.230 nan 0.000 0.410 16 G N 3.546 112.390 108.800 0.075 0.000 2.816 16 G HA2 0.568 4.537 3.960 0.015 0.000 0.288 16 G HA3 0.568 4.537 3.960 0.015 0.000 0.288 16 G C -1.860 173.155 174.900 0.192 0.000 1.334 16 G CA -0.793 44.275 45.100 -0.052 0.000 0.978 16 G HN 0.584 nan 8.290 nan 0.000 0.493 17 L N 1.163 122.462 121.223 0.127 0.000 2.264 17 L HA 0.702 5.051 4.340 0.015 0.000 0.289 17 L C 0.762 177.634 176.870 0.003 0.000 1.044 17 L CA -0.256 54.585 54.840 0.002 0.000 0.807 17 L CB 0.913 42.807 42.059 -0.275 0.000 1.192 17 L HN 0.627 nan 8.230 nan 0.000 0.425 18 G N 1.871 110.694 108.800 0.039 0.000 2.476 18 G HA2 0.431 4.400 3.960 0.015 0.000 0.269 18 G HA3 0.431 4.400 3.960 0.015 0.000 0.269 18 G C 0.365 175.287 174.900 0.036 0.000 1.195 18 G CA 0.293 45.436 45.100 0.072 0.000 0.843 18 G HN 0.785 nan 8.290 nan 0.000 0.545 19 T N -2.519 112.071 114.554 0.061 0.000 3.209 19 T HA 0.070 4.429 4.350 0.015 0.000 0.295 19 T C -0.021 174.611 174.700 -0.114 0.000 0.977 19 T CA -0.546 61.568 62.100 0.023 0.000 0.922 19 T CB -0.138 68.805 68.868 0.125 0.000 1.152 19 T HN 0.451 nan 8.240 nan 0.000 0.527 20 W N 3.799 124.728 121.300 -0.619 0.000 2.303 20 W HA 0.453 5.124 4.660 0.018 0.000 0.318 20 W C 0.473 176.740 176.519 -0.419 0.000 1.362 20 W CA -0.540 56.196 57.345 -1.015 0.000 1.234 20 W CB 0.085 28.875 29.460 -1.117 0.000 1.248 20 W HN 0.421 nan 8.180 nan 0.000 0.546 21 K N 2.341 122.430 120.400 -0.518 0.000 3.512 21 K HA -0.182 4.147 4.320 0.015 0.000 0.309 21 K C 0.150 176.590 176.600 -0.267 0.000 1.350 21 K CA 0.947 56.929 56.287 -0.509 0.000 0.960 21 K CB -1.891 30.127 32.500 -0.804 0.000 1.290 21 K HN 0.372 nan 8.250 nan 0.000 0.454 22 S N 2.267 117.867 115.700 -0.166 0.000 2.430 22 S HA 0.233 4.712 4.470 0.015 0.000 0.282 22 S C -2.179 172.387 174.600 -0.056 0.000 1.186 22 S CA -0.907 57.234 58.200 -0.098 0.000 1.060 22 S CB 0.712 63.876 63.200 -0.061 0.000 0.966 22 S HN -0.004 nan 8.310 nan 0.000 0.501 23 P HA 0.137 nan 4.420 nan 0.000 0.268 23 P C -1.898 175.395 177.300 -0.011 0.000 1.205 23 P CA -1.209 61.872 63.100 -0.032 0.000 0.771 23 P CB 0.153 31.830 31.700 -0.038 0.000 0.858 24 P HA -0.191 nan 4.420 nan 0.000 0.217 24 P C 1.431 178.733 177.300 0.003 0.000 1.151 24 P CA 1.930 65.038 63.100 0.013 0.000 0.849 24 P CB -0.332 31.381 31.700 0.022 0.000 0.787 25 G N -1.195 107.603 108.800 -0.002 0.000 2.598 25 G HA2 -0.177 3.792 3.960 0.015 0.000 0.215 25 G HA3 -0.177 3.792 3.960 0.015 0.000 0.215 25 G C 1.368 176.261 174.900 -0.012 0.000 1.131 25 G CA 0.337 45.434 45.100 -0.006 0.000 0.785 25 G HN 0.336 nan 8.290 nan 0.000 0.539 26 Q N -1.097 118.693 119.800 -0.018 0.000 2.245 26 Q HA 0.231 4.579 4.340 0.015 0.000 0.236 26 Q C 2.119 178.103 176.000 -0.027 0.000 0.842 26 Q CA -0.160 55.628 55.803 -0.024 0.000 0.945 26 Q CB 0.859 29.578 28.738 -0.033 0.000 1.122 26 Q HN 0.280 nan 8.270 nan 0.000 0.506 27 V N 0.405 120.306 119.914 -0.021 0.000 2.871 27 V HA -0.147 3.982 4.120 0.015 0.000 0.256 27 V C 1.759 177.839 176.094 -0.022 0.000 1.082 27 V CA 1.891 64.177 62.300 -0.023 0.000 1.105 27 V CB 0.013 31.832 31.823 -0.007 0.000 0.713 27 V HN 0.347 nan 8.190 nan 0.000 0.473 28 T N -0.017 114.528 114.554 -0.015 0.000 2.737 28 T HA -0.204 4.155 4.350 0.015 0.000 0.265 28 T C 1.741 176.426 174.700 -0.025 0.000 1.038 28 T CA 1.921 64.011 62.100 -0.016 0.000 1.144 28 T CB -0.188 68.675 68.868 -0.009 0.000 0.866 28 T HN 0.713 nan 8.240 nan 0.000 0.434 29 E N 0.910 121.095 120.200 -0.025 0.000 2.110 29 E HA -0.118 4.241 4.350 0.015 0.000 0.193 29 E C 2.313 178.887 176.600 -0.044 0.000 0.988 29 E CA 0.980 57.362 56.400 -0.029 0.000 0.804 29 E CB -0.196 29.489 29.700 -0.024 0.000 0.745 29 E HN 0.468 nan 8.360 nan 0.000 0.458 30 A N 0.512 123.301 122.820 -0.053 0.000 1.877 30 A HA -0.135 4.194 4.320 0.015 0.000 0.216 30 A C 2.405 179.921 177.584 -0.115 0.000 1.186 30 A CA 1.527 53.516 52.037 -0.081 0.000 0.620 30 A CB -0.702 18.250 19.000 -0.080 0.000 0.822 30 A HN 0.226 nan 8.150 nan 0.000 0.443 31 V N 0.262 120.122 119.914 -0.090 0.000 2.427 31 V HA -0.257 3.872 4.120 0.015 0.000 0.248 31 V C 2.433 178.480 176.094 -0.078 0.000 1.051 31 V CA 2.247 64.490 62.300 -0.095 0.000 1.048 31 V CB -0.689 31.103 31.823 -0.051 0.000 0.666 31 V HN 0.519 nan 8.190 nan 0.000 0.456 32 K N -0.212 120.155 120.400 -0.055 0.000 2.026 32 K HA -0.129 4.200 4.320 0.015 0.000 0.208 32 K C 2.114 178.687 176.600 -0.045 0.000 1.048 32 K CA 1.432 57.694 56.287 -0.041 0.000 0.929 32 K CB -0.422 32.061 32.500 -0.028 0.000 0.713 32 K HN 0.335 nan 8.250 nan 0.000 0.439 33 V N 1.462 121.344 119.914 -0.052 0.000 2.343 33 V HA -0.248 3.881 4.120 0.015 0.000 0.247 33 V C 2.377 178.437 176.094 -0.056 0.000 1.051 33 V CA 1.923 64.198 62.300 -0.043 0.000 1.036 33 V CB -0.660 31.142 31.823 -0.035 0.000 0.654 33 V HN 0.351 nan 8.190 nan 0.000 0.451 34 A N 0.152 122.888 122.820 -0.140 0.000 1.883 34 A HA -0.231 4.098 4.320 0.015 0.000 0.217 34 A C 2.179 179.745 177.584 -0.029 0.000 1.186 34 A CA 2.199 54.097 52.037 -0.231 0.000 0.624 34 A CB -0.604 18.027 19.000 -0.614 0.000 0.822 34 A HN 0.505 nan 8.150 nan 0.000 0.444 35 I N -0.176 120.364 120.570 -0.049 0.000 2.286 35 I HA -0.240 3.939 4.170 0.015 0.000 0.248 35 I C 1.753 177.848 176.117 -0.037 0.000 1.115 35 I CA 1.451 62.738 61.300 -0.021 0.000 1.392 35 I CB -0.516 37.475 38.000 -0.014 0.000 1.065 35 I HN 0.271 nan 8.210 nan 0.000 0.418 36 D N 0.473 120.854 120.400 -0.032 0.000 2.144 36 D HA -0.132 4.517 4.640 0.015 0.000 0.199 36 D C 2.064 178.338 176.300 -0.043 0.000 0.984 36 D CA 1.538 55.521 54.000 -0.028 0.000 0.834 36 D CB -0.148 40.643 40.800 -0.015 0.000 0.955 36 D HN 0.374 nan 8.370 nan 0.000 0.465 37 V N -3.593 116.289 119.914 -0.054 0.000 3.649 37 V HA 0.551 4.680 4.120 0.015 0.000 0.275 37 V C 1.312 177.206 176.094 -0.333 0.000 1.281 37 V CA 0.833 63.083 62.300 -0.084 0.000 1.143 37 V CB 0.342 32.176 31.823 0.017 0.000 0.892 37 V HN 0.234 nan 8.190 nan 0.000 0.441 38 G N -1.241 107.307 108.800 -0.421 0.000 2.318 38 G HA2 -0.178 3.791 3.960 0.015 0.000 0.172 38 G HA3 -0.178 3.791 3.960 0.015 0.000 0.172 38 G C -0.272 174.202 174.900 -0.711 0.000 1.002 38 G CA -0.154 44.603 45.100 -0.572 0.000 0.697 38 G HN 0.483 nan 8.290 nan 0.000 0.483 39 Y N 1.058 120.867 120.300 -0.817 0.000 2.497 39 Y HA 0.553 5.112 4.550 0.015 0.000 0.334 39 Y C 1.728 177.581 175.900 -0.079 0.000 1.199 39 Y CA 0.028 57.929 58.100 -0.331 0.000 1.425 39 Y CB 0.658 39.028 38.460 -0.150 0.000 1.291 39 Y HN -0.018 nan 8.280 nan 0.000 0.562 40 R N 0.307 120.944 120.500 0.229 0.000 2.453 40 R HA 0.040 4.389 4.340 0.015 0.000 0.233 40 R C -0.370 176.125 176.300 0.324 0.000 0.895 40 R CA 0.024 56.253 56.100 0.215 0.000 1.028 40 R CB 0.075 30.478 30.300 0.172 0.000 1.255 40 R HN 0.777 nan 8.270 nan 0.000 0.571 41 H N 1.222 120.448 119.070 0.261 0.000 2.476 41 H HA 0.369 4.934 4.556 0.015 0.000 0.328 41 H C -0.786 174.700 175.328 0.264 0.000 1.073 41 H CA -0.561 55.664 56.048 0.295 0.000 1.229 41 H CB 0.904 30.813 29.762 0.245 0.000 1.432 41 H HN -0.201 nan 8.280 nan 0.000 0.477 42 I N 4.647 125.467 120.570 0.417 0.000 2.406 42 I HA 0.099 4.278 4.170 0.015 0.000 0.290 42 I C -0.290 176.005 176.117 0.296 0.000 0.999 42 I CA -0.626 60.807 61.300 0.222 0.000 1.124 42 I CB 1.302 39.384 38.000 0.137 0.000 1.289 42 I HN 0.732 nan 8.210 nan 0.000 0.441 43 D N 5.304 125.820 120.400 0.194 0.000 2.274 43 D HA 0.509 5.158 4.640 0.015 0.000 0.239 43 D C -0.825 175.625 176.300 0.251 0.000 1.104 43 D CA 0.101 54.252 54.000 0.250 0.000 0.840 43 D CB 0.959 41.893 40.800 0.223 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.477 44 C N 2.870 122.300 119.300 0.215 0.000 2.973 44 C HA 1.042 5.511 4.460 0.015 0.000 0.329 44 C C -0.363 174.627 174.990 0.000 0.000 1.327 44 C CA -0.534 58.604 59.018 0.200 0.000 1.632 44 C CB 1.045 28.863 27.740 0.130 0.000 2.098 44 C HN 0.806 nan 8.230 nan 0.000 0.469 45 A N -0.778 121.938 122.820 -0.174 0.000 2.594 45 A HA 0.582 4.911 4.320 0.015 0.000 0.296 45 A C -0.062 177.378 177.584 -0.240 0.000 1.061 45 A CA -0.247 51.525 52.037 -0.442 0.000 0.689 45 A CB 0.236 18.533 19.000 -1.171 0.000 1.280 45 A HN 1.068 nan 8.150 nan 0.000 0.406 46 H N 1.320 120.295 119.070 -0.158 0.000 2.352 46 H HA -0.112 4.453 4.556 0.015 0.000 0.299 46 H C 1.569 176.713 175.328 -0.306 0.000 1.097 46 H CA 3.105 59.084 56.048 -0.116 0.000 1.311 46 H CB 0.299 30.062 29.762 0.001 0.000 1.377 46 H HN 0.460 nan 8.280 nan 0.000 0.504 47 V N 0.247 119.784 119.914 -0.628 0.000 3.078 47 V HA -0.185 3.944 4.120 0.015 0.000 0.265 47 V C 1.136 176.968 176.094 -0.436 0.000 1.122 47 V CA 1.176 62.812 62.300 -1.106 0.000 1.141 47 V CB -0.823 30.022 31.823 -1.630 0.000 0.735 47 V HN 0.507 nan 8.190 nan 0.000 0.498 48 Y N -0.120 120.069 120.300 -0.185 0.000 2.561 48 Y HA 0.123 4.683 4.550 0.016 0.000 0.291 48 Y C 1.741 177.635 175.900 -0.010 0.000 1.141 48 Y CA -0.348 57.767 58.100 0.024 0.000 1.303 48 Y CB -0.499 38.039 38.460 0.129 0.000 1.015 48 Y HN 0.330 nan 8.280 nan 0.000 0.547 49 Q N 0.496 120.307 119.800 0.019 0.000 2.494 49 Q HA -0.239 4.110 4.340 0.015 0.000 0.266 49 Q C -0.281 175.756 176.000 0.061 0.000 1.053 49 Q CA 1.163 56.970 55.803 0.007 0.000 1.029 49 Q CB -2.293 26.481 28.738 0.060 0.000 1.423 49 Q HN 0.817 nan 8.270 nan 0.000 0.516 50 N N -2.541 116.211 118.700 0.087 0.000 2.232 50 N HA 0.096 4.845 4.740 0.015 0.000 0.240 50 N C 0.639 176.195 175.510 0.078 0.000 1.307 50 N CA -0.055 53.043 53.050 0.080 0.000 0.859 50 N CB 0.172 38.712 38.487 0.087 0.000 1.260 50 N HN 0.131 nan 8.380 nan 0.000 0.501 51 E N 0.776 121.022 120.200 0.078 0.000 2.204 51 E HA -0.069 4.290 4.350 0.015 0.000 0.194 51 E C 0.767 177.398 176.600 0.052 0.000 0.989 51 E CA 0.812 57.255 56.400 0.072 0.000 0.824 51 E CB -0.169 29.581 29.700 0.084 0.000 0.756 51 E HN 0.552 nan 8.360 nan 0.000 0.477 52 N N 0.732 119.462 118.700 0.050 0.000 2.084 52 N HA -0.183 4.566 4.740 0.015 0.000 0.190 52 N C 1.598 177.123 175.510 0.025 0.000 1.030 52 N CA 1.131 54.202 53.050 0.035 0.000 0.849 52 N CB 0.024 38.534 38.487 0.038 0.000 1.012 52 N HN 0.065 nan 8.380 nan 0.000 0.423 53 E N 0.229 120.446 120.200 0.028 0.000 2.152 53 E HA -0.042 4.317 4.350 0.015 0.000 0.192 53 E C 1.951 178.560 176.600 0.015 0.000 0.983 53 E CA 0.308 56.719 56.400 0.018 0.000 0.818 53 E CB -0.063 29.647 29.700 0.018 0.000 0.758 53 E HN 0.113 nan 8.360 nan 0.000 0.467 54 V N 0.582 120.510 119.914 0.024 0.000 2.407 54 V HA -0.199 3.930 4.120 0.015 0.000 0.248 54 V C 2.233 178.331 176.094 0.007 0.000 1.055 54 V CA 2.004 64.316 62.300 0.019 0.000 1.049 54 V CB -1.025 30.822 31.823 0.040 0.000 0.662 54 V HN 0.443 nan 8.190 nan 0.000 0.455 55 G N -0.313 108.491 108.800 0.007 0.000 2.422 55 G HA2 -0.201 3.768 3.960 0.015 0.000 0.218 55 G HA3 -0.201 3.768 3.960 0.015 0.000 0.218 55 G C 1.661 176.556 174.900 -0.009 0.000 1.146 55 G CA 1.183 46.279 45.100 -0.006 0.000 0.769 55 G HN 0.392 nan 8.290 nan 0.000 0.547 56 V N 1.426 121.338 119.914 -0.003 0.000 2.343 56 V HA -0.127 4.002 4.120 0.015 0.000 0.247 56 V C 3.299 179.387 176.094 -0.009 0.000 1.051 56 V CA 1.978 64.275 62.300 -0.005 0.000 1.036 56 V CB -0.748 31.074 31.823 -0.002 0.000 0.654 56 V HN 0.481 nan 8.190 nan 0.000 0.451 57 A N -0.059 122.755 122.820 -0.009 0.000 1.877 57 A HA -0.164 4.165 4.320 0.015 0.000 0.216 57 A C 2.175 179.750 177.584 -0.014 0.000 1.186 57 A CA 1.912 53.941 52.037 -0.014 0.000 0.620 57 A CB -0.508 18.482 19.000 -0.017 0.000 0.822 57 A HN 0.499 nan 8.150 nan 0.000 0.443 58 I N -0.726 119.835 120.570 -0.015 0.000 2.202 58 I HA -0.247 3.931 4.170 0.015 0.000 0.242 58 I C 2.699 178.803 176.117 -0.021 0.000 1.091 58 I CA 1.097 62.386 61.300 -0.018 0.000 1.368 58 I CB -0.334 37.651 38.000 -0.026 0.000 1.058 58 I HN 0.291 nan 8.210 nan 0.000 0.410 59 Q N 0.404 120.191 119.800 -0.021 0.000 2.124 59 Q HA -0.258 4.091 4.340 0.015 0.000 0.202 59 Q C 2.030 178.022 176.000 -0.015 0.000 0.977 59 Q CA 1.562 57.353 55.803 -0.020 0.000 0.850 59 Q CB -0.343 28.384 28.738 -0.019 0.000 0.901 59 Q HN 0.443 nan 8.270 nan 0.000 0.429 60 E N 0.705 120.898 120.200 -0.012 0.000 2.110 60 E HA -0.143 4.216 4.350 0.015 0.000 0.193 60 E C 1.564 178.158 176.600 -0.010 0.000 0.988 60 E CA 1.219 57.613 56.400 -0.010 0.000 0.804 60 E CB 0.145 29.840 29.700 -0.010 0.000 0.745 60 E HN 0.020 nan 8.360 nan 0.000 0.458 61 K N -0.064 120.329 120.400 -0.011 0.000 2.167 61 K HA 0.023 4.352 4.320 0.015 0.000 0.203 61 K C 2.224 178.820 176.600 -0.007 0.000 1.052 61 K CA 0.564 56.846 56.287 -0.009 0.000 0.956 61 K CB -0.230 32.265 32.500 -0.009 0.000 0.735 61 K HN 0.263 nan 8.250 nan 0.000 0.451 62 L N 0.506 121.724 121.223 -0.009 0.000 2.017 62 L HA -0.109 4.240 4.340 0.015 0.000 0.208 62 L C 2.806 179.673 176.870 -0.006 0.000 1.073 62 L CA 1.276 56.112 54.840 -0.008 0.000 0.745 62 L CB -0.430 41.621 42.059 -0.013 0.000 0.894 62 L HN 0.146 nan 8.230 nan 0.000 0.432 63 R N 0.636 121.132 120.500 -0.007 0.000 2.091 63 R HA -0.199 4.150 4.340 0.015 0.000 0.238 63 R C 1.962 178.260 176.300 -0.004 0.000 1.136 63 R CA 1.708 57.804 56.100 -0.006 0.000 0.959 63 R CB -0.129 30.168 30.300 -0.006 0.000 0.856 63 R HN 0.417 nan 8.270 nan 0.000 0.437 64 E N 0.261 120.458 120.200 -0.004 0.000 2.418 64 E HA -0.134 4.225 4.350 0.015 0.000 0.197 64 E C -0.102 176.497 176.600 -0.002 0.000 1.026 64 E CA 0.435 56.833 56.400 -0.003 0.000 0.862 64 E CB 0.210 29.907 29.700 -0.004 0.000 0.799 64 E HN 0.351 nan 8.360 nan 0.000 0.518 65 Q N -1.371 118.428 119.800 -0.002 0.000 2.502 65 Q HA -0.192 4.157 4.340 0.015 0.000 0.273 65 Q C 0.800 176.801 176.000 0.000 0.000 1.127 65 Q CA 0.250 56.053 55.803 0.000 0.000 0.952 65 Q CB -1.964 26.775 28.738 0.001 0.000 1.333 65 Q HN 0.182 nan 8.270 nan 0.000 0.494 66 V N -1.097 118.817 119.914 -0.001 0.000 2.649 66 V HA -0.024 4.105 4.120 0.015 0.000 0.248 66 V C 1.012 177.107 176.094 0.001 0.000 1.054 66 V CA 1.561 63.860 62.300 -0.002 0.000 1.073 66 V CB 0.518 32.338 31.823 -0.005 0.000 0.699 66 V HN 0.408 nan 8.190 nan 0.000 0.463 67 V N -3.290 116.626 119.914 0.004 0.000 3.147 67 V HA 0.598 4.727 4.120 0.015 0.000 0.306 67 V C -0.893 175.208 176.094 0.012 0.000 1.209 67 V CA -1.232 61.074 62.300 0.010 0.000 1.023 67 V CB 2.338 34.170 31.823 0.015 0.000 1.059 67 V HN 0.072 nan 8.190 nan 0.000 0.435 68 K N 0.138 120.550 120.400 0.019 0.000 2.221 68 K HA 0.547 4.876 4.320 0.015 0.000 0.243 68 K C 0.820 177.437 176.600 0.028 0.000 0.968 68 K CA -1.022 55.277 56.287 0.021 0.000 0.846 68 K CB 2.151 34.665 32.500 0.025 0.000 1.141 68 K HN 0.808 nan 8.250 nan 0.000 0.434 69 R N 1.631 122.145 120.500 0.024 0.000 2.117 69 R HA -0.183 4.166 4.340 0.015 0.000 0.243 69 R C 0.900 177.241 176.300 0.069 0.000 1.143 69 R CA 2.146 58.255 56.100 0.016 0.000 0.968 69 R CB -0.186 30.117 30.300 0.005 0.000 0.863 69 R HN 0.659 nan 8.270 nan 0.000 0.444 70 E N -0.038 120.219 120.200 0.095 0.000 2.268 70 E HA -0.131 4.228 4.350 0.015 0.000 0.195 70 E C 1.478 178.143 176.600 0.108 0.000 0.995 70 E CA 1.415 57.886 56.400 0.119 0.000 0.836 70 E CB 0.032 29.781 29.700 0.082 0.000 0.763 70 E HN 0.544 nan 8.360 nan 0.000 0.491 71 E N -0.160 120.092 120.200 0.086 0.000 2.442 71 E HA 0.056 4.415 4.350 0.015 0.000 0.195 71 E C -0.031 176.641 176.600 0.120 0.000 1.030 71 E CA -0.009 56.445 56.400 0.091 0.000 0.869 71 E CB 0.292 30.029 29.700 0.062 0.000 0.857 71 E HN 0.185 nan 8.360 nan 0.000 0.505 72 L N 0.685 121.972 121.223 0.106 0.000 2.375 72 L HA 0.304 4.652 4.340 0.015 0.000 0.271 72 L C -0.501 176.474 176.870 0.176 0.000 1.107 72 L CA -0.607 54.307 54.840 0.123 0.000 0.806 72 L CB 0.723 42.813 42.059 0.050 0.000 1.146 72 L HN -0.014 nan 8.230 nan 0.000 0.447 73 F N 4.107 124.102 119.950 0.075 0.000 2.434 73 F HA 0.458 4.994 4.527 0.015 0.000 0.367 73 F C -0.533 175.308 175.800 0.068 0.000 1.093 73 F CA -0.663 57.366 58.000 0.048 0.000 1.085 73 F CB 0.594 39.593 39.000 -0.001 0.000 1.322 73 F HN 0.094 nan 8.300 nan 0.000 0.452 74 I N 6.701 127.188 120.570 -0.138 0.000 2.336 74 I HA 0.374 4.553 4.170 0.015 0.000 0.292 74 I C -0.421 175.655 176.117 -0.067 0.000 0.991 74 I CA -0.904 60.384 61.300 -0.020 0.000 1.227 74 I CB 1.203 39.152 38.000 -0.085 0.000 1.366 74 I HN 0.112 nan 8.210 nan 0.000 0.466 75 V N 5.363 125.347 119.914 0.118 0.000 2.459 75 V HA 0.626 4.755 4.120 0.015 0.000 0.295 75 V C 0.194 176.364 176.094 0.128 0.000 1.029 75 V CA -0.306 62.072 62.300 0.130 0.000 0.874 75 V CB 1.878 33.858 31.823 0.261 0.000 0.985 75 V HN 0.900 nan 8.190 nan 0.000 0.438 76 S N 3.539 119.325 115.700 0.144 0.000 2.732 76 S HA 0.774 5.253 4.470 0.015 0.000 0.293 76 S C -1.465 173.175 174.600 0.067 0.000 1.159 76 S CA -0.834 57.450 58.200 0.141 0.000 0.847 76 S CB 1.974 65.297 63.200 0.204 0.000 1.169 76 S HN 0.723 nan 8.310 nan 0.000 0.501 77 K N 1.303 121.661 120.400 -0.069 0.000 2.501 77 K HA 0.421 4.750 4.320 0.015 0.000 0.252 77 K C -1.666 174.812 176.600 -0.204 0.000 0.934 77 K CA -0.814 55.275 56.287 -0.331 0.000 0.797 77 K CB 1.930 34.163 32.500 -0.445 0.000 1.270 77 K HN 0.422 nan 8.250 nan 0.000 0.431 78 L N 3.808 124.753 121.223 -0.463 0.000 2.433 78 L HA 0.151 4.500 4.340 0.015 0.000 0.275 78 L C -0.145 176.900 176.870 0.293 0.000 1.128 78 L CA 0.074 54.868 54.840 -0.077 0.000 0.875 78 L CB 0.062 42.003 42.059 -0.196 0.000 1.171 78 L HN 0.656 nan 8.230 nan 0.000 0.463 79 W N 5.896 127.369 121.300 0.289 0.000 2.126 79 W HA 0.060 4.734 4.660 0.023 0.000 0.346 79 W C 0.864 177.496 176.519 0.189 0.000 1.279 79 W CA -0.899 56.591 57.345 0.242 0.000 1.259 79 W CB 1.151 30.753 29.460 0.236 0.000 1.133 79 W HN 0.663 nan 8.180 nan 0.000 0.592 80 C N 1.488 119.792 119.300 -1.661 0.000 2.410 80 C HA -0.209 4.260 4.460 0.015 0.000 0.281 80 C C 2.481 176.917 174.990 -0.924 0.000 1.318 80 C CA 1.888 59.967 59.018 -1.564 0.000 1.776 80 C CB -1.806 24.356 27.740 -2.631 0.000 1.942 80 C HN 0.744 nan 8.230 nan 0.000 0.508 81 T N -3.404 110.767 114.554 -0.637 0.000 3.194 81 T HA 0.037 4.396 4.350 0.015 0.000 0.251 81 T C 0.384 174.862 174.700 -0.369 0.000 1.132 81 T CA 0.599 62.491 62.100 -0.348 0.000 1.028 81 T CB -0.526 68.214 68.868 -0.213 0.000 0.976 81 T HN 0.616 nan 8.240 nan 0.000 0.535 82 Y N -0.229 120.137 120.300 0.108 0.000 2.713 82 Y HA 0.422 4.980 4.550 0.014 0.000 0.269 82 Y C 1.540 177.568 175.900 0.213 0.000 1.106 82 Y CA -1.418 56.780 58.100 0.163 0.000 1.174 82 Y CB -0.431 38.131 38.460 0.169 0.000 1.186 82 Y HN 0.401 nan 8.280 nan 0.000 0.555 83 H N -0.523 118.588 119.070 0.070 0.000 2.529 83 H HA 0.010 4.570 4.556 0.008 0.000 0.277 83 H C 0.218 175.593 175.328 0.078 0.000 0.999 83 H CA 0.110 56.194 56.048 0.061 0.000 1.256 83 H CB 0.549 30.318 29.762 0.013 0.000 1.402 83 H HN 0.295 nan 8.280 nan 0.000 0.566 84 E N 1.368 121.686 120.200 0.198 0.000 2.452 84 E HA -0.051 4.308 4.350 0.015 0.000 0.261 84 E C 1.114 177.780 176.600 0.110 0.000 0.987 84 E CA -0.013 56.466 56.400 0.132 0.000 0.926 84 E CB 0.678 30.444 29.700 0.111 0.000 0.934 84 E HN 0.131 nan 8.360 nan 0.000 0.452 85 K N 2.178 122.626 120.400 0.080 0.000 2.113 85 K HA -0.149 4.180 4.320 0.015 0.000 0.208 85 K C 1.733 178.365 176.600 0.053 0.000 1.047 85 K CA 1.431 57.752 56.287 0.057 0.000 0.928 85 K CB -0.224 32.303 32.500 0.044 0.000 0.716 85 K HN 0.687 nan 8.250 nan 0.000 0.446 86 G N 0.488 109.323 108.800 0.059 0.000 2.679 86 G HA2 -0.072 3.897 3.960 0.015 0.000 0.212 86 G HA3 -0.072 3.897 3.960 0.015 0.000 0.212 86 G C 1.287 176.228 174.900 0.067 0.000 1.137 86 G CA 0.077 45.208 45.100 0.052 0.000 0.787 86 G HN 0.150 nan 8.290 nan 0.000 0.534 87 L N -0.248 121.036 121.223 0.101 0.000 2.638 87 L HA 0.184 4.533 4.340 0.015 0.000 0.232 87 L C 2.379 179.312 176.870 0.104 0.000 1.099 87 L CA -0.159 54.765 54.840 0.140 0.000 0.883 87 L CB 0.427 42.645 42.059 0.264 0.000 1.136 87 L HN 0.002 nan 8.230 nan 0.000 0.492 88 V N 0.601 120.565 119.914 0.083 0.000 2.307 88 V HA -0.272 3.857 4.120 0.015 0.000 0.245 88 V C 2.578 178.677 176.094 0.009 0.000 1.045 88 V CA 1.878 64.219 62.300 0.069 0.000 1.024 88 V CB -0.316 31.542 31.823 0.058 0.000 0.651 88 V HN 0.414 nan 8.190 nan 0.000 0.449 89 K N 0.158 120.548 120.400 -0.017 0.000 2.032 89 K HA -0.181 4.148 4.320 0.015 0.000 0.209 89 K C 2.139 178.684 176.600 -0.091 0.000 1.048 89 K CA 1.815 58.066 56.287 -0.060 0.000 0.927 89 K CB -0.660 31.810 32.500 -0.049 0.000 0.712 89 K HN 0.498 nan 8.250 nan 0.000 0.441 90 G N 0.296 109.050 108.800 -0.077 0.000 2.422 90 G HA2 -0.257 3.712 3.960 0.015 0.000 0.218 90 G HA3 -0.257 3.712 3.960 0.015 0.000 0.218 90 G C 1.555 176.331 174.900 -0.206 0.000 1.146 90 G CA 0.951 45.986 45.100 -0.109 0.000 0.769 90 G HN 0.456 nan 8.290 nan 0.000 0.547 91 A N -0.009 122.637 122.820 -0.290 0.000 1.883 91 A HA -0.155 4.174 4.320 0.015 0.000 0.217 91 A C 2.617 180.039 177.584 -0.270 0.000 1.186 91 A CA 1.909 53.653 52.037 -0.489 0.000 0.624 91 A CB -1.278 17.384 19.000 -0.562 0.000 0.822 91 A HN 0.521 nan 8.150 nan 0.000 0.444 92 C N -0.625 118.560 119.300 -0.191 0.000 2.432 92 C HA -0.121 4.347 4.460 0.015 0.000 0.277 92 C C 2.794 177.604 174.990 -0.300 0.000 1.249 92 C CA 1.588 60.376 59.018 -0.383 0.000 1.725 92 C CB -1.458 25.954 27.740 -0.546 0.000 2.028 92 C HN 0.680 nan 8.230 nan 0.000 0.477 93 Q N 0.111 119.780 119.800 -0.217 0.000 2.224 93 Q HA -0.198 4.151 4.340 0.015 0.000 0.203 93 Q C 2.148 178.066 176.000 -0.136 0.000 0.970 93 Q CA 1.562 57.268 55.803 -0.161 0.000 0.865 93 Q CB -0.161 28.505 28.738 -0.120 0.000 0.922 93 Q HN 0.589 nan 8.270 nan 0.000 0.445 94 K N 0.573 120.877 120.400 -0.159 0.000 2.026 94 K HA -0.108 4.221 4.320 0.015 0.000 0.208 94 K C 1.941 178.494 176.600 -0.078 0.000 1.048 94 K CA 1.877 58.089 56.287 -0.125 0.000 0.929 94 K CB -0.617 31.757 32.500 -0.211 0.000 0.713 94 K HN -0.016 nan 8.250 nan 0.000 0.439 95 T N 1.316 115.809 114.554 -0.102 0.000 2.684 95 T HA -0.095 4.264 4.350 0.015 0.000 0.267 95 T C 1.691 176.355 174.700 -0.061 0.000 1.036 95 T CA 1.621 63.702 62.100 -0.032 0.000 1.148 95 T CB -0.231 68.629 68.868 -0.013 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 L N 0.673 121.825 121.223 -0.119 0.000 2.046 96 L HA -0.113 4.236 4.340 0.015 0.000 0.208 96 L C 2.856 179.680 176.870 -0.077 0.000 1.077 96 L CA 1.342 56.112 54.840 -0.116 0.000 0.747 96 L CB -0.558 41.416 42.059 -0.141 0.000 0.896 96 L HN 0.299 nan 8.230 nan 0.000 0.432 97 S N -0.461 115.201 115.700 -0.064 0.000 2.383 97 S HA -0.195 4.284 4.470 0.015 0.000 0.227 97 S C 1.607 176.195 174.600 -0.019 0.000 1.026 97 S CA 1.549 59.725 58.200 -0.040 0.000 0.981 97 S CB -0.184 62.996 63.200 -0.033 0.000 0.818 97 S HN 0.373 nan 8.310 nan 0.000 0.472 98 D N 1.256 121.655 120.400 -0.003 0.000 2.144 98 D HA 0.011 4.660 4.640 0.015 0.000 0.200 98 D C 1.766 178.070 176.300 0.007 0.000 0.978 98 D CA 0.902 54.914 54.000 0.020 0.000 0.833 98 D CB -0.336 40.499 40.800 0.060 0.000 0.961 98 D HN 0.404 nan 8.370 nan 0.000 0.470 99 L N -0.066 121.151 121.223 -0.010 0.000 2.478 99 L HA -0.013 4.336 4.340 0.015 0.000 0.223 99 L C 0.518 177.363 176.870 -0.042 0.000 1.140 99 L CA 0.135 54.961 54.840 -0.024 0.000 0.842 99 L CB -0.071 41.963 42.059 -0.043 0.000 0.953 99 L HN -0.106 nan 8.230 nan 0.000 0.452 100 K N 0.878 121.253 120.400 -0.042 0.000 3.096 100 K HA -0.149 4.180 4.320 0.015 0.000 0.266 100 K C -0.680 175.877 176.600 -0.072 0.000 1.043 100 K CA 0.791 57.050 56.287 -0.047 0.000 0.758 100 K CB -1.835 30.645 32.500 -0.032 0.000 1.260 100 K HN 0.262 nan 8.250 nan 0.000 0.481 101 L N -0.214 120.949 121.223 -0.101 0.000 2.319 101 L HA 0.373 4.722 4.340 0.015 0.000 0.267 101 L C 1.274 178.064 176.870 -0.133 0.000 1.011 101 L CA -0.683 54.064 54.840 -0.155 0.000 0.818 101 L CB 1.518 43.439 42.059 -0.230 0.000 1.316 101 L HN 0.034 nan 8.230 nan 0.000 0.432 102 D N -1.329 118.992 120.400 -0.132 0.000 2.398 102 D HA 0.080 4.728 4.640 0.015 0.000 0.210 102 D C -0.483 175.839 176.300 0.038 0.000 1.094 102 D CA 0.234 54.214 54.000 -0.034 0.000 0.839 102 D CB 0.146 40.963 40.800 0.029 0.000 0.963 102 D HN 0.377 nan 8.370 nan 0.000 0.506 103 Y N -1.711 118.522 120.300 -0.112 0.000 2.609 103 Y HA 0.588 5.146 4.550 0.014 0.000 0.336 103 Y C -1.656 174.149 175.900 -0.158 0.000 1.129 103 Y CA -1.685 56.329 58.100 -0.143 0.000 1.040 103 Y CB 0.918 39.297 38.460 -0.135 0.000 1.310 103 Y HN -0.259 nan 8.280 nan 0.000 0.460 104 L N 2.582 123.763 121.223 -0.070 0.000 2.334 104 L HA 0.392 4.741 4.340 0.015 0.000 0.275 104 L C 0.391 177.238 176.870 -0.040 0.000 1.036 104 L CA -0.712 54.044 54.840 -0.140 0.000 0.807 104 L CB 1.336 43.313 42.059 -0.135 0.000 1.231 104 L HN 0.813 nan 8.230 nan 0.000 0.438 105 D N 1.184 121.437 120.400 -0.245 0.000 2.183 105 D HA 0.013 4.661 4.640 0.015 0.000 0.203 105 D C -0.042 176.008 176.300 -0.416 0.000 0.969 105 D CA 1.458 55.174 54.000 -0.473 0.000 0.842 105 D CB 0.614 40.614 40.800 -1.334 0.000 0.957 105 D HN 0.105 nan 8.370 nan 0.000 0.484 106 L N -0.180 120.886 121.223 -0.262 0.000 2.526 106 L HA 0.311 4.660 4.340 0.015 0.000 0.263 106 L C -2.089 174.834 176.870 0.088 0.000 0.943 106 L CA -0.853 53.960 54.840 -0.045 0.000 0.859 106 L CB 2.100 44.205 42.059 0.075 0.000 1.313 106 L HN -0.240 nan 8.230 nan 0.000 0.406 107 Y N 5.037 125.293 120.300 -0.073 0.000 2.361 107 Y HA 0.755 5.313 4.550 0.014 0.000 0.337 107 Y C -1.435 174.439 175.900 -0.043 0.000 0.965 107 Y CA -0.968 57.091 58.100 -0.068 0.000 1.091 107 Y CB 1.540 39.942 38.460 -0.098 0.000 1.182 107 Y HN 0.580 nan 8.280 nan 0.000 0.450 108 L N 6.416 127.461 121.223 -0.296 0.000 2.334 108 L HA 0.539 4.888 4.340 0.015 0.000 0.273 108 L C -0.410 176.280 176.870 -0.300 0.000 1.013 108 L CA -1.096 53.610 54.840 -0.223 0.000 0.816 108 L CB 2.034 44.002 42.059 -0.153 0.000 1.278 108 L HN 0.520 nan 8.230 nan 0.000 0.431 109 I N 1.599 122.085 120.570 -0.140 0.000 2.505 109 I HA -0.043 4.136 4.170 0.015 0.000 0.287 109 I C 1.298 177.464 176.117 0.081 0.000 1.104 109 I CA 0.161 61.434 61.300 -0.046 0.000 1.387 109 I CB 0.525 38.568 38.000 0.072 0.000 1.404 109 I HN 0.720 nan 8.210 nan 0.000 0.528 110 H N 5.780 124.861 119.070 0.018 0.000 2.353 110 H HA -0.069 4.496 4.556 0.014 0.000 0.300 110 H C -0.357 174.905 175.328 -0.109 0.000 1.090 110 H CA 1.152 57.220 56.048 0.034 0.000 1.327 110 H CB 0.432 30.346 29.762 0.253 0.000 1.383 110 H HN 0.536 nan 8.280 nan 0.000 0.508 111 W N -1.171 120.214 121.300 0.141 0.000 3.127 111 W HA 0.250 4.917 4.660 0.011 0.000 0.330 111 W C -1.856 174.645 176.519 -0.031 0.000 1.187 111 W CA -2.077 55.251 57.345 -0.029 0.000 1.198 111 W CB 1.506 30.753 29.460 -0.355 0.000 1.408 111 W HN -0.149 nan 8.180 nan 0.000 0.529 112 P HA -0.051 nan 4.420 nan 0.000 0.233 112 P C 0.511 177.694 177.300 -0.196 0.000 1.167 112 P CA 0.965 63.824 63.100 -0.403 0.000 0.770 112 P CB 0.035 31.079 31.700 -1.093 0.000 0.837 113 T N -1.620 112.721 114.554 -0.356 0.000 2.727 113 T HA 0.548 4.907 4.350 0.015 0.000 0.298 113 T C 0.704 174.911 174.700 -0.822 0.000 0.942 113 T CA -0.755 60.883 62.100 -0.770 0.000 0.997 113 T CB 0.977 69.237 68.868 -1.014 0.000 0.917 113 T HN -0.001 nan 8.240 nan 0.000 0.487 114 G N 3.066 111.588 108.800 -0.464 0.000 2.390 114 G HA2 0.521 4.490 3.960 0.015 0.000 0.270 114 G HA3 0.521 4.490 3.960 0.015 0.000 0.270 114 G C -0.802 174.072 174.900 -0.043 0.000 1.211 114 G CA -0.541 44.172 45.100 -0.645 0.000 0.842 114 G HN 0.604 nan 8.290 nan 0.000 0.519 115 F N 0.342 120.085 119.950 -0.345 0.000 2.470 115 F HA 0.453 4.985 4.527 0.008 0.000 0.329 115 F C 0.837 176.555 175.800 -0.137 0.000 1.072 115 F CA -2.090 55.797 58.000 -0.190 0.000 0.989 115 F CB 1.778 40.645 39.000 -0.221 0.000 1.193 115 F HN 0.385 nan 8.300 nan 0.000 0.481 116 K N 4.605 125.069 120.400 0.106 0.000 2.476 116 K HA -0.053 4.276 4.320 0.015 0.000 0.273 116 K C -2.398 174.212 176.600 0.016 0.000 1.056 116 K CA -0.715 55.593 56.287 0.034 0.000 1.150 116 K CB 0.015 32.518 32.500 0.004 0.000 0.838 116 K HN 0.220 nan 8.250 nan 0.000 0.486 117 P HA 0.234 nan 4.420 nan 0.000 0.275 117 P C -0.122 177.165 177.300 -0.022 0.000 1.228 117 P CA -0.134 62.946 63.100 -0.032 0.000 0.786 117 P CB 1.447 33.148 31.700 0.001 0.000 0.927 118 G N 1.504 110.279 108.800 -0.042 0.000 2.356 118 G HA2 0.005 3.974 3.960 0.015 0.000 0.288 118 G HA3 0.005 3.974 3.960 0.015 0.000 0.288 118 G C 0.108 174.978 174.900 -0.051 0.000 1.302 118 G CA -0.457 44.627 45.100 -0.025 0.000 0.887 118 G HN 0.266 nan 8.290 nan 0.000 0.521 119 K N 0.441 120.805 120.400 -0.061 0.000 2.167 119 K HA 0.054 4.383 4.320 0.015 0.000 0.203 119 K C 1.349 177.789 176.600 -0.266 0.000 1.052 119 K CA 1.319 57.533 56.287 -0.122 0.000 0.956 119 K CB -0.197 32.248 32.500 -0.091 0.000 0.735 119 K HN 0.756 nan 8.250 nan 0.000 0.451 120 E N -0.750 119.340 120.200 -0.184 0.000 2.343 120 E HA 0.049 4.408 4.350 0.015 0.000 0.269 120 E C 0.147 176.650 176.600 -0.160 0.000 1.047 120 E CA -0.317 55.950 56.400 -0.223 0.000 0.874 120 E CB 0.401 30.063 29.700 -0.064 0.000 1.033 120 E HN -0.166 nan 8.360 nan 0.000 0.409 121 F N 0.640 120.507 119.950 -0.139 0.000 2.473 121 F HA 0.175 4.709 4.527 0.012 0.000 0.294 121 F C 0.408 176.118 175.800 -0.150 0.000 1.103 121 F CA -0.092 57.729 58.000 -0.298 0.000 1.442 121 F CB 0.116 38.437 39.000 -1.131 0.000 1.097 121 F HN 0.369 nan 8.300 nan 0.000 0.547 122 F N 1.274 121.483 119.950 0.432 0.000 2.564 122 F HA 0.354 4.890 4.527 0.015 0.000 0.329 122 F C -2.482 173.333 175.800 0.024 0.000 1.458 122 F CA -3.108 55.060 58.000 0.279 0.000 1.117 122 F CB -0.430 38.709 39.000 0.232 0.000 1.383 122 F HN -0.266 nan 8.300 nan 0.000 0.571 123 P HA 0.185 nan 4.420 nan 0.000 0.271 123 P C -0.513 176.717 177.300 -0.116 0.000 1.226 123 P CA 0.412 63.499 63.100 -0.021 0.000 0.765 123 P CB 1.461 33.138 31.700 -0.038 0.000 0.835 124 L N 2.729 123.913 121.223 -0.066 0.000 2.323 124 L HA 0.498 4.847 4.340 0.015 0.000 0.265 124 L C 0.637 177.468 176.870 -0.065 0.000 1.012 124 L CA -1.022 53.765 54.840 -0.089 0.000 0.820 124 L CB 1.889 43.910 42.059 -0.063 0.000 1.334 124 L HN 0.341 nan 8.230 nan 0.000 0.427 125 D N -0.978 119.380 120.400 -0.071 0.000 2.569 125 D HA 0.201 4.850 4.640 0.015 0.000 0.266 125 D C 0.307 176.581 176.300 -0.044 0.000 1.164 125 D CA -0.589 53.379 54.000 -0.053 0.000 1.071 125 D CB 0.724 41.490 40.800 -0.056 0.000 1.183 125 D HN 0.424 nan 8.370 nan 0.000 0.613 126 E N -1.030 119.148 120.200 -0.036 0.000 2.409 126 E HA -0.050 4.308 4.350 0.015 0.000 0.198 126 E C 1.483 178.063 176.600 -0.032 0.000 1.024 126 E CA 1.016 57.399 56.400 -0.029 0.000 0.861 126 E CB -0.191 29.494 29.700 -0.024 0.000 0.788 126 E HN 0.469 nan 8.360 nan 0.000 0.521 127 S N -1.205 114.471 115.700 -0.040 0.000 2.593 127 S HA 0.185 4.664 4.470 0.015 0.000 0.217 127 S C 1.700 176.270 174.600 -0.050 0.000 0.966 127 S CA 0.257 58.431 58.200 -0.043 0.000 0.914 127 S CB 0.204 63.376 63.200 -0.046 0.000 0.776 127 S HN 0.324 nan 8.310 nan 0.000 0.523 128 G N 1.085 109.853 108.800 -0.055 0.000 2.157 128 G HA2 -0.216 3.753 3.960 0.015 0.000 0.248 128 G HA3 -0.216 3.753 3.960 0.015 0.000 0.248 128 G C -0.161 174.686 174.900 -0.088 0.000 0.979 128 G CA -0.048 45.014 45.100 -0.064 0.000 0.650 128 G HN 0.535 nan 8.290 nan 0.000 0.529 129 N N 0.115 118.758 118.700 -0.095 0.000 2.466 129 N HA 0.544 5.293 4.740 0.015 0.000 0.294 129 N C 0.851 176.269 175.510 -0.153 0.000 1.129 129 N CA 0.221 53.200 53.050 -0.118 0.000 0.931 129 N CB 2.192 40.619 38.487 -0.099 0.000 1.193 129 N HN 0.656 nan 8.380 nan 0.000 0.500 130 V N -0.577 119.211 119.914 -0.211 0.000 2.963 130 V HA 0.202 4.331 4.120 0.015 0.000 0.306 130 V C 0.309 176.254 176.094 -0.247 0.000 1.077 130 V CA -0.450 61.642 62.300 -0.347 0.000 1.124 130 V CB 0.482 31.930 31.823 -0.625 0.000 0.987 130 V HN 0.244 nan 8.190 nan 0.000 0.487 131 V N 6.044 125.799 119.914 -0.266 0.000 2.318 131 V HA 0.373 4.502 4.120 0.015 0.000 0.271 131 V C -1.950 174.082 176.094 -0.102 0.000 1.030 131 V CA -1.343 60.868 62.300 -0.149 0.000 0.844 131 V CB 0.634 32.394 31.823 -0.104 0.000 1.015 131 V HN 0.904 nan 8.190 nan 0.000 0.460 132 P HA 0.312 nan 4.420 nan 0.000 0.276 132 P C -0.342 176.974 177.300 0.025 0.000 1.261 132 P CA -0.305 62.815 63.100 0.033 0.000 0.800 132 P CB 0.709 32.269 31.700 -0.233 0.000 1.066 133 S N -1.380 114.362 115.700 0.070 0.000 2.638 133 S HA 0.376 4.855 4.470 0.015 0.000 0.298 133 S C -0.297 174.314 174.600 0.020 0.000 1.111 133 S CA -0.603 57.618 58.200 0.034 0.000 1.027 133 S CB 0.812 64.036 63.200 0.039 0.000 1.064 133 S HN 0.335 nan 8.310 nan 0.000 0.525 134 D N 1.647 122.058 120.400 0.018 0.000 2.619 134 D HA 0.307 4.956 4.640 0.015 0.000 0.224 134 D C -0.042 176.287 176.300 0.048 0.000 1.133 134 D CA -0.112 53.899 54.000 0.017 0.000 1.017 134 D CB -0.607 40.199 40.800 0.010 0.000 1.077 134 D HN 0.678 nan 8.370 nan 0.000 0.503 135 T N -0.189 114.410 114.554 0.075 0.000 2.916 135 T HA 0.689 5.048 4.350 0.015 0.000 0.292 135 T C -0.210 174.564 174.700 0.123 0.000 1.055 135 T CA -1.189 60.980 62.100 0.114 0.000 1.009 135 T CB 1.570 70.544 68.868 0.177 0.000 1.118 135 T HN 0.340 nan 8.240 nan 0.000 0.497 136 N N -0.170 118.602 118.700 0.121 0.000 2.380 136 N HA 0.529 5.278 4.740 0.015 0.000 0.290 136 N C 0.492 176.078 175.510 0.127 0.000 1.236 136 N CA -1.201 51.913 53.050 0.108 0.000 0.780 136 N CB 1.003 39.532 38.487 0.071 0.000 1.438 136 N HN 0.452 nan 8.380 nan 0.000 0.491 137 I N 0.090 120.726 120.570 0.110 0.000 2.163 137 I HA -0.258 3.921 4.170 0.015 0.000 0.243 137 I C 1.701 177.929 176.117 0.185 0.000 1.085 137 I CA 1.203 62.594 61.300 0.152 0.000 1.347 137 I CB -0.280 37.785 38.000 0.109 0.000 1.044 137 I HN 0.526 nan 8.210 nan 0.000 0.408 138 L N -0.103 121.203 121.223 0.139 0.000 2.046 138 L HA -0.218 4.131 4.340 0.015 0.000 0.208 138 L C 2.106 179.084 176.870 0.181 0.000 1.077 138 L CA 1.302 56.239 54.840 0.162 0.000 0.747 138 L CB -0.913 41.206 42.059 0.100 0.000 0.896 138 L HN 0.272 nan 8.230 nan 0.000 0.432 139 D N -0.376 120.103 120.400 0.130 0.000 2.144 139 D HA -0.121 4.528 4.640 0.015 0.000 0.200 139 D C 2.212 178.573 176.300 0.103 0.000 0.978 139 D CA 1.445 55.508 54.000 0.105 0.000 0.833 139 D CB -0.184 40.664 40.800 0.081 0.000 0.961 139 D HN 0.225 nan 8.370 nan 0.000 0.470 140 T N 0.281 114.900 114.554 0.109 0.000 2.746 140 T HA -0.160 4.199 4.350 0.015 0.000 0.267 140 T C 1.641 176.395 174.700 0.091 0.000 1.039 140 T CA 0.667 62.797 62.100 0.051 0.000 1.142 140 T CB -0.271 68.564 68.868 -0.055 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.908 123.207 121.300 -0.001 0.000 2.358 141 W HA -0.156 4.509 4.660 0.008 0.000 0.303 141 W C 2.532 179.068 176.519 0.027 0.000 1.208 141 W CA 1.131 58.481 57.345 0.008 0.000 1.274 141 W CB -0.373 29.102 29.460 0.025 0.000 1.138 141 W HN 0.302 nan 8.180 nan 0.000 0.515 142 A N 0.949 123.831 122.820 0.102 0.000 1.940 142 A HA -0.153 4.176 4.320 0.015 0.000 0.219 142 A C 2.113 179.646 177.584 -0.084 0.000 1.176 142 A CA 2.682 54.715 52.037 -0.007 0.000 0.631 142 A CB -1.286 17.749 19.000 0.058 0.000 0.814 142 A HN 0.330 nan 8.150 nan 0.000 0.446 143 A N -0.916 121.869 122.820 -0.058 0.000 1.930 143 A HA -0.093 4.236 4.320 0.015 0.000 0.217 143 A C 2.166 179.675 177.584 -0.124 0.000 1.175 143 A CA 1.808 53.808 52.037 -0.062 0.000 0.627 143 A CB -0.460 18.529 19.000 -0.019 0.000 0.815 143 A HN 0.451 nan 8.150 nan 0.000 0.443 144 M N -0.292 119.169 119.600 -0.232 0.000 2.117 144 M HA -0.156 4.333 4.480 0.015 0.000 0.262 144 M C 1.870 177.951 176.300 -0.365 0.000 1.065 144 M CA 1.500 56.603 55.300 -0.329 0.000 1.114 144 M CB -1.472 30.773 32.600 -0.592 0.000 1.361 144 M HN 0.537 nan 8.290 nan 0.000 0.408 145 E N 0.156 120.101 120.200 -0.425 0.000 2.085 145 E HA -0.199 4.160 4.350 0.015 0.000 0.194 145 E C 1.936 178.508 176.600 -0.045 0.000 0.994 145 E CA 0.984 57.284 56.400 -0.166 0.000 0.801 145 E CB -0.128 29.529 29.700 -0.072 0.000 0.743 145 E HN 0.534 nan 8.360 nan 0.000 0.453 146 E N 0.583 120.740 120.200 -0.071 0.000 2.153 146 E HA -0.177 4.182 4.350 0.015 0.000 0.194 146 E C 2.225 178.787 176.600 -0.062 0.000 0.988 146 E CA 0.713 57.089 56.400 -0.039 0.000 0.811 146 E CB -0.101 29.575 29.700 -0.039 0.000 0.746 146 E HN 0.358 nan 8.360 nan 0.000 0.466 147 L N 0.448 121.610 121.223 -0.101 0.000 2.191 147 L HA -0.147 4.202 4.340 0.015 0.000 0.212 147 L C 2.458 179.245 176.870 -0.138 0.000 1.103 147 L CA 0.542 55.310 54.840 -0.121 0.000 0.769 147 L CB -0.418 41.560 42.059 -0.136 0.000 0.908 147 L HN -0.009 nan 8.230 nan 0.000 0.438 148 V N -0.561 119.253 119.914 -0.167 0.000 2.379 148 V HA -0.223 3.906 4.120 0.015 0.000 0.245 148 V C 1.919 177.938 176.094 -0.126 0.000 1.044 148 V CA 1.694 63.854 62.300 -0.234 0.000 1.036 148 V CB -0.403 31.108 31.823 -0.521 0.000 0.664 148 V HN 0.390 nan 8.190 nan 0.000 0.453 149 D N -0.129 120.252 120.400 -0.032 0.000 2.312 149 D HA -0.087 4.562 4.640 0.015 0.000 0.211 149 D C 1.931 178.216 176.300 -0.025 0.000 0.964 149 D CA 0.743 54.751 54.000 0.014 0.000 0.877 149 D CB 0.021 40.859 40.800 0.063 0.000 0.924 149 D HN 0.558 nan 8.370 nan 0.000 0.515 150 E N -0.577 119.594 120.200 -0.048 0.000 2.479 150 E HA 0.215 4.573 4.350 0.015 0.000 0.193 150 E C 1.092 177.653 176.600 -0.065 0.000 1.049 150 E CA 0.191 56.560 56.400 -0.052 0.000 0.870 150 E CB 0.605 30.273 29.700 -0.053 0.000 0.944 150 E HN 0.203 nan 8.360 nan 0.000 0.492 151 G N 1.034 109.784 108.800 -0.084 0.000 2.157 151 G HA2 -0.236 3.733 3.960 0.015 0.000 0.248 151 G HA3 -0.236 3.733 3.960 0.015 0.000 0.248 151 G C 0.823 175.672 174.900 -0.085 0.000 0.979 151 G CA 0.030 45.073 45.100 -0.095 0.000 0.650 151 G HN 0.208 nan 8.290 nan 0.000 0.529 152 L N -0.109 121.055 121.223 -0.098 0.000 2.270 152 L HA 0.316 4.665 4.340 0.015 0.000 0.210 152 L C 1.589 178.397 176.870 -0.102 0.000 1.104 152 L CA 2.035 56.813 54.840 -0.103 0.000 0.804 152 L CB -0.713 41.253 42.059 -0.155 0.000 0.937 152 L HN 0.835 nan 8.230 nan 0.000 0.450 153 V N -4.229 115.609 119.914 -0.126 0.000 2.925 153 V HA 0.418 4.547 4.120 0.015 0.000 0.311 153 V C 0.647 176.656 176.094 -0.141 0.000 1.104 153 V CA -0.933 61.299 62.300 -0.113 0.000 0.954 153 V CB 2.461 34.205 31.823 -0.131 0.000 1.022 153 V HN 0.006 nan 8.190 nan 0.000 0.427 154 K N 2.135 122.462 120.400 -0.121 0.000 2.262 154 K HA 0.623 4.952 4.320 0.015 0.000 0.200 154 K C 0.585 177.083 176.600 -0.170 0.000 1.049 154 K CA 1.137 57.320 56.287 -0.173 0.000 0.979 154 K CB 0.777 33.176 32.500 -0.169 0.000 0.773 154 K HN 1.021 nan 8.250 nan 0.000 0.474 155 A N 1.336 124.080 122.820 -0.127 0.000 2.515 155 A HA 0.619 4.948 4.320 0.015 0.000 0.298 155 A C -0.981 176.568 177.584 -0.058 0.000 1.059 155 A CA -0.919 51.067 52.037 -0.086 0.000 0.698 155 A CB 1.030 20.039 19.000 0.015 0.000 1.289 155 A HN 0.229 nan 8.150 nan 0.000 0.404 156 I N -0.645 119.897 120.570 -0.046 0.000 2.740 156 I HA 0.987 5.166 4.170 0.015 0.000 0.303 156 I C 0.213 176.450 176.117 0.200 0.000 1.044 156 I CA -0.785 60.506 61.300 -0.015 0.000 1.064 156 I CB 2.257 40.078 38.000 -0.298 0.000 1.249 156 I HN 0.839 nan 8.210 nan 0.000 0.433 157 G N 4.201 113.123 108.800 0.203 0.000 2.782 157 G HA2 0.736 4.705 3.960 0.015 0.000 0.304 157 G HA3 0.736 4.705 3.960 0.015 0.000 0.304 157 G C -1.180 173.757 174.900 0.062 0.000 1.315 157 G CA -0.833 44.381 45.100 0.191 0.000 0.791 157 G HN 0.959 nan 8.290 nan 0.000 0.519 158 I N -2.927 117.535 120.570 -0.180 0.000 3.174 158 I HA 0.891 5.070 4.170 0.015 0.000 0.313 158 I C -1.087 174.872 176.117 -0.264 0.000 1.155 158 I CA -1.077 59.944 61.300 -0.465 0.000 0.977 158 I CB 2.152 39.376 38.000 -1.294 0.000 1.248 158 I HN 0.619 nan 8.210 nan 0.000 0.453 159 S N 2.076 117.685 115.700 -0.152 0.000 2.572 159 S HA 0.432 4.911 4.470 0.015 0.000 0.274 159 S C -0.344 174.262 174.600 0.011 0.000 1.150 159 S CA -0.458 57.719 58.200 -0.039 0.000 0.944 159 S CB 0.728 63.876 63.200 -0.087 0.000 1.071 159 S HN 0.928 nan 8.310 nan 0.000 0.479 160 N N 1.372 120.062 118.700 -0.017 0.000 2.776 160 N HA -0.147 4.602 4.740 0.015 0.000 0.250 160 N C -1.198 174.362 175.510 0.083 0.000 1.112 160 N CA 0.810 53.811 53.050 -0.083 0.000 0.733 160 N CB -1.444 36.580 38.487 -0.771 0.000 1.097 160 N HN 0.439 nan 8.380 nan 0.000 0.558 161 F N 1.821 121.706 119.950 -0.108 0.000 2.394 161 F HA 0.293 4.828 4.527 0.014 0.000 0.340 161 F C 1.383 177.150 175.800 -0.055 0.000 1.105 161 F CA -1.204 56.735 58.000 -0.101 0.000 1.124 161 F CB 0.753 39.693 39.000 -0.100 0.000 1.145 161 F HN 0.079 nan 8.300 nan 0.000 0.505 162 N N 1.548 120.260 118.700 0.020 0.000 2.379 162 N HA 0.028 4.777 4.740 0.015 0.000 0.260 162 N C 1.100 176.568 175.510 -0.069 0.000 1.254 162 N CA -0.171 52.884 53.050 0.008 0.000 0.958 162 N CB -0.011 38.446 38.487 -0.050 0.000 1.208 162 N HN 0.657 nan 8.380 nan 0.000 0.532 163 H N -0.493 118.369 119.070 -0.346 0.000 2.462 163 H HA 0.037 4.603 4.556 0.017 0.000 0.292 163 H C 1.223 176.202 175.328 -0.582 0.000 1.049 163 H CA 1.016 56.681 56.048 -0.639 0.000 1.334 163 H CB -0.234 28.904 29.762 -1.041 0.000 1.404 163 H HN 0.502 nan 8.280 nan 0.000 0.544 164 L N 0.434 121.093 121.223 -0.940 0.000 2.156 164 L HA -0.117 4.232 4.340 0.015 0.000 0.208 164 L C 2.789 179.456 176.870 -0.338 0.000 1.095 164 L CA 0.998 55.415 54.840 -0.705 0.000 0.770 164 L CB -0.293 41.428 42.059 -0.564 0.000 0.914 164 L HN 0.257 nan 8.230 nan 0.000 0.439 165 Q N -0.554 119.103 119.800 -0.239 0.000 2.119 165 Q HA -0.139 4.210 4.340 0.015 0.000 0.201 165 Q C 2.356 178.387 176.000 0.052 0.000 0.972 165 Q CA 1.226 56.969 55.803 -0.100 0.000 0.847 165 Q CB -0.119 28.498 28.738 -0.201 0.000 0.903 165 Q HN 0.329 nan 8.270 nan 0.000 0.433 166 V N 1.342 121.288 119.914 0.055 0.000 2.287 166 V HA -0.299 3.830 4.120 0.015 0.000 0.248 166 V C 2.172 178.272 176.094 0.010 0.000 1.053 166 V CA 2.198 64.528 62.300 0.050 0.000 1.027 166 V CB -0.615 31.300 31.823 0.153 0.000 0.646 166 V HN 0.419 nan 8.190 nan 0.000 0.447 167 E N -0.490 119.697 120.200 -0.022 0.000 2.110 167 E HA -0.242 4.117 4.350 0.015 0.000 0.193 167 E C 2.313 178.889 176.600 -0.039 0.000 0.988 167 E CA 1.313 57.721 56.400 0.014 0.000 0.804 167 E CB -0.063 29.600 29.700 -0.062 0.000 0.745 167 E HN 0.376 nan 8.360 nan 0.000 0.458 168 M N 0.307 119.865 119.600 -0.071 0.000 2.108 168 M HA -0.187 4.302 4.480 0.015 0.000 0.261 168 M C 2.308 178.569 176.300 -0.065 0.000 1.066 168 M CA 1.375 56.641 55.300 -0.057 0.000 1.107 168 M CB -0.750 31.820 32.600 -0.049 0.000 1.356 168 M HN 0.250 nan 8.290 nan 0.000 0.406 169 I N -0.201 120.298 120.570 -0.118 0.000 2.252 169 I HA -0.287 3.891 4.170 0.015 0.000 0.245 169 I C 2.286 178.292 176.117 -0.185 0.000 1.102 169 I CA 0.844 61.997 61.300 -0.246 0.000 1.385 169 I CB -0.364 37.287 38.000 -0.582 0.000 1.064 169 I HN 0.203 nan 8.210 nan 0.000 0.414 170 L N 0.353 121.501 121.223 -0.126 0.000 2.187 170 L HA -0.227 4.122 4.340 0.015 0.000 0.213 170 L C 1.473 178.325 176.870 -0.029 0.000 1.100 170 L CA 1.641 56.443 54.840 -0.063 0.000 0.765 170 L CB -0.692 41.360 42.059 -0.012 0.000 0.904 170 L HN 0.375 nan 8.230 nan 0.000 0.437 171 N N -0.698 117.988 118.700 -0.024 0.000 2.336 171 N HA -0.009 4.740 4.740 0.015 0.000 0.189 171 N C 0.418 175.925 175.510 -0.005 0.000 1.113 171 N CA -0.185 52.859 53.050 -0.010 0.000 0.858 171 N CB 0.361 38.843 38.487 -0.008 0.000 0.970 171 N HN 0.163 nan 8.380 nan 0.000 0.471 172 K N 2.521 122.918 120.400 -0.006 0.000 2.451 172 K HA 0.101 4.430 4.320 0.015 0.000 0.280 172 K C -2.525 174.091 176.600 0.026 0.000 1.020 172 K CA -1.487 54.811 56.287 0.018 0.000 1.008 172 K CB 0.542 33.069 32.500 0.045 0.000 0.917 172 K HN -0.172 nan 8.250 nan 0.000 0.478 173 P HA 0.032 nan 4.420 nan 0.000 0.264 173 P C -0.179 177.137 177.300 0.027 0.000 1.229 173 P CA 0.597 63.710 63.100 0.021 0.000 0.780 173 P CB 0.580 32.291 31.700 0.019 0.000 0.808 174 G N 2.672 111.482 108.800 0.018 0.000 2.149 174 G HA2 -0.267 3.701 3.960 0.015 0.000 0.235 174 G HA3 -0.267 3.701 3.960 0.015 0.000 0.235 174 G C -0.033 174.876 174.900 0.015 0.000 1.018 174 G CA -0.541 44.564 45.100 0.008 0.000 0.728 174 G HN 0.588 nan 8.290 nan 0.000 0.508 175 L N -0.047 121.198 121.223 0.036 0.000 2.615 175 L HA 0.331 4.680 4.340 0.015 0.000 0.284 175 L C 1.511 178.382 176.870 0.002 0.000 1.237 175 L CA 1.805 56.688 54.840 0.073 0.000 0.905 175 L CB 0.536 42.638 42.059 0.071 0.000 1.149 175 L HN 0.291 nan 8.230 nan 0.000 0.499 176 K N 3.307 123.686 120.400 -0.035 0.000 2.287 176 K HA 0.106 4.435 4.320 0.015 0.000 0.199 176 K C -0.695 175.610 176.600 -0.491 0.000 1.061 176 K CA 0.211 56.303 56.287 -0.325 0.000 0.976 176 K CB 0.362 32.578 32.500 -0.472 0.000 0.898 176 K HN 0.586 nan 8.250 nan 0.000 0.492 177 Y N 1.619 122.034 120.300 0.191 0.000 2.346 177 Y HA 0.327 4.885 4.550 0.013 0.000 0.332 177 Y C -0.639 175.488 175.900 0.378 0.000 0.985 177 Y CA -1.131 57.098 58.100 0.214 0.000 1.112 177 Y CB 1.521 40.060 38.460 0.132 0.000 1.170 177 Y HN -0.243 nan 8.280 nan 0.000 0.447 178 K N 4.006 124.615 120.400 0.349 0.000 2.319 178 K HA 0.220 4.549 4.320 0.015 0.000 0.265 178 K C -2.542 174.231 176.600 0.288 0.000 1.000 178 K CA -1.593 54.820 56.287 0.210 0.000 0.943 178 K CB 0.105 32.656 32.500 0.086 0.000 0.950 178 K HN 0.296 nan 8.250 nan 0.000 0.485 179 P HA -0.089 nan 4.420 nan 0.000 0.265 179 P C -0.402 176.959 177.300 0.101 0.000 1.193 179 P CA 0.329 63.481 63.100 0.087 0.000 0.765 179 P CB 0.793 32.330 31.700 -0.272 0.000 0.823 180 A N 3.068 125.970 122.820 0.137 0.000 2.030 180 A HA 0.185 4.514 4.320 0.015 0.000 0.215 180 A C 0.591 178.204 177.584 0.047 0.000 1.164 180 A CA 1.145 53.233 52.037 0.085 0.000 0.697 180 A CB 0.092 19.152 19.000 0.099 0.000 0.827 180 A HN 0.420 nan 8.150 nan 0.000 0.457 181 V N 0.191 120.127 119.914 0.037 0.000 2.932 181 V HA 0.354 4.483 4.120 0.015 0.000 0.307 181 V C -1.578 174.504 176.094 -0.021 0.000 1.147 181 V CA -1.009 61.302 62.300 0.018 0.000 0.951 181 V CB 2.102 33.953 31.823 0.045 0.000 1.031 181 V HN 0.363 nan 8.190 nan 0.000 0.426 182 N N 3.017 121.707 118.700 -0.018 0.000 2.479 182 N HA 0.310 5.059 4.740 0.015 0.000 0.261 182 N C -0.760 174.756 175.510 0.010 0.000 0.979 182 N CA -0.342 52.690 53.050 -0.030 0.000 0.930 182 N CB 1.838 40.323 38.487 -0.004 0.000 1.172 182 N HN 0.812 nan 8.380 nan 0.000 0.499 183 Q N 4.808 124.623 119.800 0.026 0.000 2.303 183 Q HA 0.495 4.844 4.340 0.015 0.000 0.257 183 Q C -0.606 175.458 176.000 0.107 0.000 0.941 183 Q CA -0.551 55.309 55.803 0.095 0.000 0.931 183 Q CB 0.584 29.406 28.738 0.140 0.000 1.215 183 Q HN 0.733 nan 8.270 nan 0.000 0.437 184 I N -0.227 120.333 120.570 -0.017 0.000 2.969 184 I HA 0.537 4.716 4.170 0.015 0.000 0.307 184 I C -0.710 174.924 176.117 -0.805 0.000 1.149 184 I CA -1.224 59.915 61.300 -0.267 0.000 1.008 184 I CB 2.106 40.021 38.000 -0.141 0.000 1.232 184 I HN 0.575 nan 8.210 nan 0.000 0.435 185 E N 2.551 121.986 120.200 -1.274 0.000 2.415 185 E HA 0.269 4.628 4.350 0.015 0.000 0.263 185 E C -1.450 174.831 176.600 -0.532 0.000 0.995 185 E CA -0.070 55.658 56.400 -1.120 0.000 0.915 185 E CB 0.937 30.233 29.700 -0.672 0.000 0.951 185 E HN 0.731 nan 8.360 nan 0.000 0.449 186 C N 5.343 124.435 119.300 -0.347 0.000 3.046 186 C HA 0.593 5.062 4.460 0.015 0.000 0.388 186 C C -1.817 173.083 174.990 -0.151 0.000 1.041 186 C CA -0.359 58.465 59.018 -0.324 0.000 1.241 186 C CB 0.179 27.795 27.740 -0.206 0.000 1.638 186 C HN 1.068 nan 8.230 nan 0.000 0.539 187 H N 2.154 121.283 119.070 0.099 0.000 2.876 187 H HA 0.456 5.021 4.556 0.015 0.000 0.284 187 H C -2.980 172.498 175.328 0.249 0.000 1.445 187 H CA -1.153 55.002 56.048 0.178 0.000 1.141 187 H CB -0.136 29.690 29.762 0.106 0.000 1.816 187 H HN 0.092 nan 8.280 nan 0.000 0.511 188 P HA -0.136 nan 4.420 nan 0.000 0.221 188 P C 0.334 177.873 177.300 0.398 0.000 1.145 188 P CA 1.459 64.698 63.100 0.231 0.000 0.795 188 P CB -0.009 31.648 31.700 -0.072 0.000 0.775 189 Y N -2.081 118.545 120.300 0.544 0.000 2.482 189 Y HA 0.338 4.897 4.550 0.014 0.000 0.270 189 Y C 1.056 177.179 175.900 0.372 0.000 1.152 189 Y CA -0.500 57.878 58.100 0.463 0.000 1.292 189 Y CB -0.206 38.586 38.460 0.554 0.000 1.070 189 Y HN -0.128 nan 8.280 nan 0.000 0.528 190 L N 0.392 121.780 121.223 0.273 0.000 2.457 190 L HA 0.271 4.620 4.340 0.015 0.000 0.259 190 L C 0.864 177.660 176.870 -0.123 0.000 1.377 190 L CA 0.097 54.912 54.840 -0.041 0.000 0.887 190 L CB 0.235 42.120 42.059 -0.289 0.000 1.085 190 L HN 0.059 nan 8.230 nan 0.000 0.509 191 T N -2.336 112.233 114.554 0.026 0.000 3.088 191 T HA 0.031 4.390 4.350 0.015 0.000 0.259 191 T C 0.675 175.346 174.700 -0.048 0.000 1.122 191 T CA 0.365 62.482 62.100 0.029 0.000 1.095 191 T CB -0.120 68.821 68.868 0.122 0.000 0.930 191 T HN 0.528 nan 8.240 nan 0.000 0.508 192 Q N 0.418 120.183 119.800 -0.058 0.000 2.475 192 Q HA -0.219 4.130 4.340 0.015 0.000 0.280 192 Q C 0.927 176.884 176.000 -0.073 0.000 1.234 192 Q CA 0.846 56.608 55.803 -0.068 0.000 0.873 192 Q CB -1.452 27.230 28.738 -0.094 0.000 1.256 192 Q HN 0.673 nan 8.270 nan 0.000 0.475 193 E N 1.140 121.293 120.200 -0.077 0.000 2.085 193 E HA -0.163 4.196 4.350 0.015 0.000 0.194 193 E C 1.329 177.835 176.600 -0.156 0.000 0.994 193 E CA 1.443 57.783 56.400 -0.101 0.000 0.801 193 E CB 0.174 29.819 29.700 -0.091 0.000 0.743 193 E HN 0.529 nan 8.360 nan 0.000 0.453 194 K N -0.009 120.239 120.400 -0.254 0.000 2.062 194 K HA -0.108 4.221 4.320 0.015 0.000 0.205 194 K C 2.220 178.623 176.600 -0.328 0.000 1.051 194 K CA 0.667 56.631 56.287 -0.538 0.000 0.941 194 K CB -0.136 31.676 32.500 -1.147 0.000 0.719 194 K HN 0.050 nan 8.250 nan 0.000 0.440 195 L N 1.516 122.719 121.223 -0.034 0.000 2.156 195 L HA -0.051 4.298 4.340 0.015 0.000 0.208 195 L C 1.816 178.776 176.870 0.151 0.000 1.095 195 L CA 1.346 56.324 54.840 0.229 0.000 0.770 195 L CB -0.149 42.039 42.059 0.216 0.000 0.914 195 L HN 0.111 nan 8.230 nan 0.000 0.439 196 I N -0.882 119.707 120.570 0.032 0.000 2.179 196 I HA -0.281 3.898 4.170 0.015 0.000 0.242 196 I C 2.571 178.693 176.117 0.007 0.000 1.088 196 I CA 1.288 62.589 61.300 0.003 0.000 1.357 196 I CB -0.448 37.520 38.000 -0.055 0.000 1.051 196 I HN 0.413 nan 8.210 nan 0.000 0.409 197 Q N 0.517 120.305 119.800 -0.021 0.000 2.096 197 Q HA -0.288 4.061 4.340 0.015 0.000 0.204 197 Q C 2.240 178.260 176.000 0.033 0.000 0.982 197 Q CA 2.138 57.925 55.803 -0.026 0.000 0.850 197 Q CB -0.473 28.221 28.738 -0.073 0.000 0.901 197 Q HN 0.582 nan 8.270 nan 0.000 0.422 198 Y N 0.364 120.669 120.300 0.010 0.000 2.097 198 Y HA -0.287 4.272 4.550 0.015 0.000 0.282 198 Y C 2.551 178.490 175.900 0.064 0.000 1.152 198 Y CA 2.122 60.278 58.100 0.093 0.000 1.136 198 Y CB -0.644 37.967 38.460 0.253 0.000 0.975 198 Y HN 0.229 nan 8.280 nan 0.000 0.498 199 C N 0.602 119.987 119.300 0.141 0.000 2.446 199 C HA -0.189 4.280 4.460 0.015 0.000 0.277 199 C C 2.600 177.544 174.990 -0.076 0.000 1.275 199 C CA 1.403 60.436 59.018 0.025 0.000 1.727 199 C CB -1.189 26.607 27.740 0.093 0.000 2.010 199 C HN 0.635 nan 8.230 nan 0.000 0.486 200 Q N 0.969 120.738 119.800 -0.052 0.000 2.170 200 Q HA -0.157 4.192 4.340 0.015 0.000 0.203 200 Q C 2.331 178.275 176.000 -0.093 0.000 0.976 200 Q CA 1.839 57.603 55.803 -0.066 0.000 0.858 200 Q CB -0.274 28.431 28.738 -0.055 0.000 0.907 200 Q HN 0.853 nan 8.270 nan 0.000 0.433 201 S N 0.101 115.725 115.700 -0.127 0.000 2.474 201 S HA -0.030 4.449 4.470 0.015 0.000 0.235 201 S C 1.488 175.982 174.600 -0.176 0.000 0.997 201 S CA 0.601 58.718 58.200 -0.139 0.000 0.949 201 S CB 0.178 63.296 63.200 -0.138 0.000 0.766 201 S HN 0.103 nan 8.310 nan 0.000 0.517 202 K N 0.498 120.760 120.400 -0.230 0.000 2.358 202 K HA 0.321 4.650 4.320 0.015 0.000 0.197 202 K C 1.257 177.787 176.600 -0.117 0.000 1.025 202 K CA 0.541 56.702 56.287 -0.211 0.000 1.104 202 K CB 0.125 32.433 32.500 -0.319 0.000 0.855 202 K HN 0.542 nan 8.250 nan 0.000 0.531 203 G N 1.902 110.648 108.800 -0.091 0.000 2.143 203 G HA2 -0.249 3.720 3.960 0.015 0.000 0.249 203 G HA3 -0.249 3.720 3.960 0.015 0.000 0.249 203 G C 0.076 174.953 174.900 -0.039 0.000 0.981 203 G CA -0.075 44.993 45.100 -0.053 0.000 0.665 203 G HN 0.283 nan 8.290 nan 0.000 0.528 204 I N 0.988 121.530 120.570 -0.047 0.000 2.336 204 I HA 0.400 4.579 4.170 0.015 0.000 0.292 204 I C 0.798 176.903 176.117 -0.020 0.000 0.991 204 I CA -1.068 60.217 61.300 -0.025 0.000 1.227 204 I CB 1.730 39.716 38.000 -0.024 0.000 1.366 204 I HN -0.121 nan 8.210 nan 0.000 0.466 205 V N 7.420 127.326 119.914 -0.013 0.000 2.649 205 V HA 0.166 4.295 4.120 0.015 0.000 0.292 205 V C 0.209 176.297 176.094 -0.010 0.000 1.055 205 V CA -0.391 61.897 62.300 -0.019 0.000 1.023 205 V CB 1.725 33.533 31.823 -0.024 0.000 0.992 205 V HN 0.372 nan 8.190 nan 0.000 0.480 206 V N 4.192 124.096 119.914 -0.017 0.000 2.427 206 V HA 0.373 4.502 4.120 0.015 0.000 0.286 206 V C 0.298 176.391 176.094 -0.002 0.000 1.034 206 V CA -0.367 61.927 62.300 -0.010 0.000 0.893 206 V CB 1.812 33.619 31.823 -0.026 0.000 0.982 206 V HN 0.961 nan 8.190 nan 0.000 0.452 207 T N 4.322 118.893 114.554 0.029 0.000 2.795 207 T HA 0.621 4.980 4.350 0.015 0.000 0.282 207 T C 0.127 174.859 174.700 0.053 0.000 0.980 207 T CA -0.236 61.905 62.100 0.067 0.000 1.012 207 T CB 1.457 70.408 68.868 0.137 0.000 0.936 207 T HN 0.882 nan 8.240 nan 0.000 0.457 208 A N 3.704 126.550 122.820 0.044 0.000 2.260 208 A HA 0.634 4.963 4.320 0.015 0.000 0.308 208 A C -0.451 177.219 177.584 0.145 0.000 1.254 208 A CA -0.694 51.355 52.037 0.021 0.000 0.874 208 A CB -0.146 18.844 19.000 -0.016 0.000 1.153 208 A HN 0.808 nan 8.150 nan 0.000 0.527 209 Y N 1.060 121.420 120.300 0.101 0.000 2.519 209 Y HA 0.592 5.151 4.550 0.014 0.000 0.324 209 Y C 0.534 176.554 175.900 0.200 0.000 1.214 209 Y CA -1.584 56.606 58.100 0.150 0.000 1.260 209 Y CB 0.354 38.908 38.460 0.157 0.000 1.311 209 Y HN 0.774 nan 8.280 nan 0.000 0.505 210 S N 1.587 117.628 115.700 0.568 0.000 3.550 210 S HA -0.122 4.357 4.470 0.015 0.000 0.372 210 S C -1.849 172.951 174.600 0.335 0.000 0.966 210 S CA 0.672 59.138 58.200 0.444 0.000 1.229 210 S CB -1.260 62.275 63.200 0.559 0.000 0.917 210 S HN 0.838 nan 8.310 nan 0.000 0.496 211 P HA 0.035 nan 4.420 nan 0.000 0.229 211 P C 0.851 178.242 177.300 0.152 0.000 1.160 211 P CA 0.647 63.882 63.100 0.224 0.000 0.777 211 P CB 0.024 31.826 31.700 0.170 0.000 0.814 212 L N -1.675 119.612 121.223 0.108 0.000 2.667 212 L HA 0.390 4.739 4.340 0.015 0.000 0.232 212 L C 1.388 178.257 176.870 -0.002 0.000 1.138 212 L CA 0.455 55.322 54.840 0.045 0.000 0.921 212 L CB -0.724 41.362 42.059 0.045 0.000 1.180 212 L HN 0.046 nan 8.230 nan 0.000 0.487 213 G N -0.071 108.718 108.800 -0.018 0.000 2.136 213 G HA2 -0.336 3.633 3.960 0.015 0.000 0.242 213 G HA3 -0.336 3.633 3.960 0.015 0.000 0.242 213 G C 0.521 175.461 174.900 0.066 0.000 0.989 213 G CA 0.350 45.417 45.100 -0.054 0.000 0.682 213 G HN 0.318 nan 8.290 nan 0.000 0.522 214 S N -0.235 115.513 115.700 0.080 0.000 3.447 214 S HA -0.156 4.323 4.470 0.015 0.000 0.371 214 S C 0.122 174.696 174.600 -0.044 0.000 0.951 214 S CA 1.143 59.364 58.200 0.036 0.000 1.269 214 S CB -0.296 62.989 63.200 0.141 0.000 0.919 214 S HN 0.701 nan 8.310 nan 0.000 0.516 215 P HA -0.063 nan 4.420 nan 0.000 0.225 215 P C 0.720 177.945 177.300 -0.125 0.000 1.148 215 P CA 1.295 64.365 63.100 -0.049 0.000 0.779 215 P CB -0.140 31.544 31.700 -0.027 0.000 0.780 216 D N -0.282 119.998 120.400 -0.201 0.000 2.342 216 D HA -0.036 4.613 4.640 0.015 0.000 0.221 216 D C 0.703 176.735 176.300 -0.446 0.000 1.101 216 D CA -0.313 53.519 54.000 -0.279 0.000 0.837 216 D CB -0.628 40.004 40.800 -0.279 0.000 0.938 216 D HN 0.257 nan 8.370 nan 0.000 0.508 217 R N 0.594 120.798 120.500 -0.494 0.000 2.570 217 R HA 0.147 4.496 4.340 0.015 0.000 0.277 217 R C -1.833 173.983 176.300 -0.807 0.000 1.039 217 R CA -0.865 54.748 56.100 -0.811 0.000 1.065 217 R CB -0.093 29.722 30.300 -0.807 0.000 0.964 217 R HN -0.205 nan 8.270 nan 0.000 0.428 218 P HA -0.127 nan 4.420 nan 0.000 0.219 218 P C 0.046 177.259 177.300 -0.144 0.000 1.146 218 P CA 1.239 64.115 63.100 -0.373 0.000 0.808 218 P CB -0.028 31.597 31.700 -0.125 0.000 0.779 219 W N -1.733 119.603 121.300 0.060 0.000 3.325 219 W HA 0.637 5.307 4.660 0.016 0.000 0.370 219 W C 0.070 176.641 176.519 0.086 0.000 1.169 219 W CA -0.825 56.561 57.345 0.069 0.000 1.874 219 W CB -1.252 28.257 29.460 0.082 0.000 1.076 219 W HN -0.178 nan 8.180 nan 0.000 0.684 220 A N 2.400 125.219 122.820 -0.001 0.000 2.511 220 A HA 0.382 4.711 4.320 0.015 0.000 0.242 220 A C 0.341 177.995 177.584 0.117 0.000 1.069 220 A CA 0.066 52.151 52.037 0.078 0.000 0.763 220 A CB 0.308 19.306 19.000 -0.004 0.000 1.001 220 A HN 0.164 nan 8.150 nan 0.000 0.498 221 K N 2.742 123.236 120.400 0.156 0.000 2.328 221 K HA 0.414 4.742 4.320 0.015 0.000 0.246 221 K C -2.192 174.461 176.600 0.088 0.000 0.955 221 K CA -2.135 54.224 56.287 0.121 0.000 0.817 221 K CB 1.535 34.120 32.500 0.143 0.000 1.208 221 K HN 0.319 nan 8.250 nan 0.000 0.432 222 P HA -0.184 nan 4.420 nan 0.000 0.218 222 P C 0.759 178.072 177.300 0.021 0.000 1.148 222 P CA 1.313 64.433 63.100 0.032 0.000 0.822 222 P CB 0.355 32.068 31.700 0.021 0.000 0.784 223 E N -0.299 119.917 120.200 0.027 0.000 2.482 223 E HA -0.046 4.313 4.350 0.015 0.000 0.196 223 E C -0.197 176.384 176.600 -0.031 0.000 1.047 223 E CA 0.309 56.707 56.400 -0.005 0.000 0.869 223 E CB -0.771 28.930 29.700 0.002 0.000 0.836 223 E HN 0.179 nan 8.360 nan 0.000 0.520 224 D N 4.000 124.412 120.400 0.020 0.000 2.414 224 D HA 0.136 4.785 4.640 0.015 0.000 0.242 224 D C -1.943 174.249 176.300 -0.181 0.000 1.129 224 D CA -1.387 52.608 54.000 -0.008 0.000 0.885 224 D CB 0.535 41.486 40.800 0.253 0.000 1.198 224 D HN 0.108 nan 8.370 nan 0.000 0.437 225 P HA 0.023 nan 4.420 nan 0.000 0.268 225 P C -0.627 176.621 177.300 -0.088 0.000 1.208 225 P CA -0.228 62.603 63.100 -0.449 0.000 0.777 225 P CB 0.620 31.735 31.700 -0.975 0.000 0.875 226 S N 1.948 117.689 115.700 0.069 0.000 2.779 226 S HA 0.261 4.740 4.470 0.015 0.000 0.293 226 S C 1.030 175.714 174.600 0.138 0.000 1.150 226 S CA -0.781 57.495 58.200 0.128 0.000 1.057 226 S CB 0.147 63.378 63.200 0.052 0.000 1.021 226 S HN 0.290 nan 8.310 nan 0.000 0.485 227 L N 4.131 125.396 121.223 0.070 0.000 2.012 227 L HA -0.101 4.248 4.340 0.015 0.000 0.210 227 L C 2.115 178.956 176.870 -0.049 0.000 1.073 227 L CA 1.515 56.281 54.840 -0.124 0.000 0.748 227 L CB -0.367 41.539 42.059 -0.256 0.000 0.891 227 L HN 0.689 nan 8.230 nan 0.000 0.431 228 L N -0.831 120.381 121.223 -0.019 0.000 2.362 228 L HA -0.136 4.213 4.340 0.015 0.000 0.219 228 L C 2.016 178.883 176.870 -0.005 0.000 1.134 228 L CA 0.760 55.594 54.840 -0.010 0.000 0.807 228 L CB -0.218 41.839 42.059 -0.003 0.000 0.927 228 L HN 0.289 nan 8.230 nan 0.000 0.447 229 E N -0.994 119.207 120.200 0.002 0.000 2.498 229 E HA 0.016 4.375 4.350 0.015 0.000 0.203 229 E C -0.032 176.565 176.600 -0.004 0.000 1.013 229 E CA -0.041 56.358 56.400 -0.002 0.000 0.927 229 E CB 0.269 29.968 29.700 -0.002 0.000 1.012 229 E HN 0.243 nan 8.360 nan 0.000 0.482 230 D N 2.560 122.963 120.400 0.005 0.000 2.382 230 D HA -0.007 4.642 4.640 0.015 0.000 0.259 230 D C -1.403 174.883 176.300 -0.024 0.000 1.224 230 D CA -1.688 52.309 54.000 -0.003 0.000 0.894 230 D CB 1.466 42.281 40.800 0.026 0.000 1.127 230 D HN -0.061 nan 8.370 nan 0.000 0.487 231 P HA -0.099 nan 4.420 nan 0.000 0.222 231 P C 0.972 178.259 177.300 -0.020 0.000 1.147 231 P CA 0.728 63.811 63.100 -0.028 0.000 0.790 231 P CB 0.444 32.122 31.700 -0.036 0.000 0.780 232 R N -0.420 120.053 120.500 -0.044 0.000 2.115 232 R HA 0.091 4.439 4.340 0.015 0.000 0.226 232 R C 2.523 178.874 176.300 0.084 0.000 1.100 232 R CA 0.914 57.015 56.100 0.002 0.000 0.980 232 R CB -0.552 29.677 30.300 -0.119 0.000 0.875 232 R HN 0.250 nan 8.270 nan 0.000 0.445 233 I N 0.819 121.420 120.570 0.052 0.000 2.500 233 I HA -0.166 4.013 4.170 0.015 0.000 0.252 233 I C 1.861 178.001 176.117 0.038 0.000 1.142 233 I CA 1.026 62.362 61.300 0.061 0.000 1.451 233 I CB -0.225 37.789 38.000 0.023 0.000 1.093 233 I HN 0.084 nan 8.210 nan 0.000 0.430 234 K N 1.412 121.823 120.400 0.018 0.000 2.103 234 K HA -0.173 4.156 4.320 0.015 0.000 0.207 234 K C 2.280 178.890 176.600 0.018 0.000 1.048 234 K CA 1.649 57.943 56.287 0.012 0.000 0.930 234 K CB -0.251 32.249 32.500 -0.000 0.000 0.716 234 K HN 0.318 nan 8.250 nan 0.000 0.444 235 A N 1.312 124.146 122.820 0.024 0.000 1.930 235 A HA -0.117 4.212 4.320 0.015 0.000 0.217 235 A C 2.091 179.694 177.584 0.032 0.000 1.175 235 A CA 1.144 53.194 52.037 0.021 0.000 0.627 235 A CB -0.475 18.540 19.000 0.024 0.000 0.815 235 A HN 0.167 nan 8.150 nan 0.000 0.443 236 I N -0.274 120.335 120.570 0.064 0.000 2.226 236 I HA -0.267 3.912 4.170 0.015 0.000 0.245 236 I C 2.975 179.187 176.117 0.158 0.000 1.100 236 I CA 0.977 62.343 61.300 0.109 0.000 1.374 236 I CB -0.324 37.751 38.000 0.125 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 A N 0.853 123.733 122.820 0.101 0.000 1.883 237 A HA -0.214 4.115 4.320 0.015 0.000 0.217 237 A C 2.568 180.171 177.584 0.032 0.000 1.186 237 A CA 1.994 54.072 52.037 0.069 0.000 0.624 237 A CB -0.947 18.063 19.000 0.017 0.000 0.822 237 A HN 0.431 nan 8.150 nan 0.000 0.444 238 A N -0.086 122.738 122.820 0.007 0.000 1.883 238 A HA -0.241 4.088 4.320 0.015 0.000 0.217 238 A C 2.089 179.643 177.584 -0.051 0.000 1.186 238 A CA 2.382 54.406 52.037 -0.021 0.000 0.624 238 A CB -0.550 18.438 19.000 -0.020 0.000 0.822 238 A HN 0.562 nan 8.150 nan 0.000 0.444 239 K N -1.190 119.158 120.400 -0.086 0.000 2.160 239 K HA -0.213 4.116 4.320 0.015 0.000 0.206 239 K C 1.466 177.867 176.600 -0.331 0.000 1.047 239 K CA 1.833 57.990 56.287 -0.217 0.000 0.930 239 K CB -0.218 32.099 32.500 -0.306 0.000 0.720 239 K HN 0.699 nan 8.250 nan 0.000 0.450 240 H N -0.322 118.726 119.070 -0.037 0.000 2.586 240 H HA 0.163 4.728 4.556 0.015 0.000 0.273 240 H C -0.122 175.120 175.328 -0.144 0.000 0.997 240 H CA 0.191 56.193 56.048 -0.076 0.000 1.177 240 H CB 0.401 30.091 29.762 -0.119 0.000 1.471 240 H HN 0.259 nan 8.280 nan 0.000 0.538 241 N N 1.699 120.378 118.700 -0.036 0.000 2.740 241 N HA -0.155 4.594 4.740 0.015 0.000 0.248 241 N C -0.402 175.037 175.510 -0.118 0.000 1.062 241 N CA 0.775 53.788 53.050 -0.061 0.000 0.704 241 N CB -0.415 38.045 38.487 -0.044 0.000 0.968 241 N HN 0.347 nan 8.380 nan 0.000 0.547 242 K N 0.145 120.452 120.400 -0.156 0.000 2.350 242 K HA 0.474 4.803 4.320 0.015 0.000 0.241 242 K C 0.825 177.349 176.600 -0.127 0.000 0.994 242 K CA -0.387 55.755 56.287 -0.242 0.000 0.839 242 K CB 1.322 33.493 32.500 -0.548 0.000 1.244 242 K HN 0.198 nan 8.250 nan 0.000 0.443 243 T N -2.249 112.243 114.554 -0.104 0.000 2.874 243 T HA 0.141 4.500 4.350 0.015 0.000 0.281 243 T C 1.258 175.942 174.700 -0.026 0.000 0.994 243 T CA -0.267 61.805 62.100 -0.047 0.000 1.015 243 T CB 0.709 69.563 68.868 -0.023 0.000 1.028 243 T HN 0.416 nan 8.240 nan 0.000 0.523 244 T N 1.274 115.824 114.554 -0.007 0.000 2.746 244 T HA -0.034 4.325 4.350 0.015 0.000 0.267 244 T C 2.405 177.116 174.700 0.018 0.000 1.039 244 T CA 1.373 63.477 62.100 0.006 0.000 1.142 244 T CB -0.869 68.000 68.868 0.001 0.000 0.866 244 T HN 0.798 nan 8.240 nan 0.000 0.444 245 A N 1.448 124.280 122.820 0.020 0.000 1.917 245 A HA -0.239 4.090 4.320 0.015 0.000 0.219 245 A C 2.269 179.887 177.584 0.057 0.000 1.182 245 A CA 1.838 53.898 52.037 0.038 0.000 0.633 245 A CB -0.733 18.291 19.000 0.040 0.000 0.819 245 A HN 0.562 nan 8.150 nan 0.000 0.448 246 Q N -0.717 119.109 119.800 0.043 0.000 2.084 246 Q HA -0.115 4.234 4.340 0.015 0.000 0.202 246 Q C 2.155 178.259 176.000 0.173 0.000 0.978 246 Q CA 1.608 57.454 55.803 0.072 0.000 0.844 246 Q CB -0.349 28.370 28.738 -0.031 0.000 0.898 246 Q HN 0.507 nan 8.270 nan 0.000 0.426 247 V N 1.069 121.063 119.914 0.134 0.000 2.343 247 V HA -0.260 3.869 4.120 0.015 0.000 0.247 247 V C 2.130 178.308 176.094 0.140 0.000 1.051 247 V CA 1.554 63.962 62.300 0.181 0.000 1.036 247 V CB -0.451 31.436 31.823 0.107 0.000 0.654 247 V HN 0.369 nan 8.190 nan 0.000 0.451 248 L N -0.938 120.345 121.223 0.100 0.000 2.191 248 L HA -0.147 4.202 4.340 0.015 0.000 0.212 248 L C 2.197 179.158 176.870 0.151 0.000 1.103 248 L CA 1.405 56.319 54.840 0.122 0.000 0.769 248 L CB -0.374 41.730 42.059 0.075 0.000 0.908 248 L HN 0.309 nan 8.230 nan 0.000 0.438 249 I N -0.987 119.643 120.570 0.102 0.000 2.400 249 I HA -0.164 4.015 4.170 0.015 0.000 0.248 249 I C 2.668 178.772 176.117 -0.022 0.000 1.109 249 I CA 0.452 61.780 61.300 0.047 0.000 1.425 249 I CB -0.076 37.941 38.000 0.029 0.000 1.094 249 I HN 0.105 nan 8.210 nan 0.000 0.425 250 R N 1.048 121.533 120.500 -0.025 0.000 2.115 250 R HA -0.195 4.154 4.340 0.015 0.000 0.230 250 R C 2.129 178.373 176.300 -0.092 0.000 1.111 250 R CA 1.412 57.406 56.100 -0.176 0.000 0.976 250 R CB -0.801 29.317 30.300 -0.303 0.000 0.870 250 R HN 0.257 nan 8.270 nan 0.000 0.445 251 F N 2.502 122.379 119.950 -0.122 0.000 2.025 251 F HA -0.092 4.444 4.527 0.015 0.000 0.297 251 F C -0.994 174.746 175.800 -0.100 0.000 1.132 251 F CA 1.361 59.301 58.000 -0.100 0.000 1.191 251 F CB -1.198 37.774 39.000 -0.047 0.000 0.963 251 F HN 0.086 nan 8.300 nan 0.000 0.481 252 P HA -0.188 nan 4.420 nan 0.000 0.220 252 P C 1.978 179.117 177.300 -0.267 0.000 1.148 252 P CA 1.921 64.785 63.100 -0.394 0.000 0.803 252 P CB -0.397 31.175 31.700 -0.214 0.000 0.782 253 M N -0.420 119.051 119.600 -0.215 0.000 2.108 253 M HA -0.189 4.300 4.480 0.015 0.000 0.261 253 M C 2.231 178.406 176.300 -0.210 0.000 1.066 253 M CA 1.899 57.069 55.300 -0.217 0.000 1.107 253 M CB -0.911 31.511 32.600 -0.297 0.000 1.356 253 M HN -0.025 nan 8.290 nan 0.000 0.406 254 Q N -0.307 119.361 119.800 -0.220 0.000 2.482 254 Q HA -0.023 4.326 4.340 0.015 0.000 0.209 254 Q C 1.103 176.998 176.000 -0.176 0.000 0.961 254 Q CA 0.460 56.153 55.803 -0.184 0.000 0.945 254 Q CB 0.124 28.767 28.738 -0.158 0.000 1.012 254 Q HN 0.486 nan 8.270 nan 0.000 0.515 255 R N 0.454 120.817 120.500 -0.229 0.000 2.388 255 R HA 0.092 4.441 4.340 0.015 0.000 0.247 255 R C -0.262 175.942 176.300 -0.160 0.000 0.931 255 R CA -0.127 55.844 56.100 -0.214 0.000 1.082 255 R CB 0.338 30.447 30.300 -0.318 0.000 1.135 255 R HN 0.136 nan 8.270 nan 0.000 0.525 256 N N 0.600 119.216 118.700 -0.141 0.000 2.747 256 N HA -0.164 4.585 4.740 0.015 0.000 0.249 256 N C -0.843 174.606 175.510 -0.102 0.000 1.107 256 N CA 0.980 53.966 53.050 -0.106 0.000 0.707 256 N CB -1.578 36.857 38.487 -0.086 0.000 1.054 256 N HN 0.251 nan 8.380 nan 0.000 0.555 257 L N -0.841 120.309 121.223 -0.122 0.000 2.358 257 L HA 0.640 4.989 4.340 0.015 0.000 0.268 257 L C 0.898 177.729 176.870 -0.066 0.000 1.032 257 L CA -1.199 53.584 54.840 -0.095 0.000 0.805 257 L CB 1.092 43.078 42.059 -0.121 0.000 1.253 257 L HN -0.234 nan 8.230 nan 0.000 0.452 258 V N 1.382 121.281 119.914 -0.024 0.000 2.644 258 V HA 0.440 4.569 4.120 0.015 0.000 0.295 258 V C -0.091 176.031 176.094 0.046 0.000 1.053 258 V CA -0.452 61.865 62.300 0.028 0.000 0.987 258 V CB 2.047 33.914 31.823 0.074 0.000 1.006 258 V HN 0.464 nan 8.190 nan 0.000 0.472 259 V N 5.851 125.800 119.914 0.059 0.000 2.876 259 V HA 0.648 4.777 4.120 0.015 0.000 0.312 259 V C -0.623 175.522 176.094 0.085 0.000 1.085 259 V CA -0.624 61.715 62.300 0.066 0.000 0.945 259 V CB 2.144 33.982 31.823 0.026 0.000 1.017 259 V HN 0.799 nan 8.190 nan 0.000 0.428 260 I N 3.559 124.196 120.570 0.112 0.000 2.925 260 I HA 0.530 4.709 4.170 0.015 0.000 0.296 260 I C -2.636 173.563 176.117 0.137 0.000 1.413 260 I CA -1.731 59.625 61.300 0.094 0.000 0.932 260 I CB 1.262 39.308 38.000 0.077 0.000 1.873 260 I HN 0.372 nan 8.210 nan 0.000 0.619 261 P HA 0.035 nan 4.420 nan 0.000 0.268 261 P C -0.669 176.703 177.300 0.119 0.000 1.205 261 P CA 0.051 63.238 63.100 0.144 0.000 0.771 261 P CB 1.294 33.085 31.700 0.152 0.000 0.858 262 K N 1.929 122.376 120.400 0.078 0.000 2.159 262 K HA 0.500 4.829 4.320 0.015 0.000 0.266 262 K C -0.922 175.677 176.600 -0.001 0.000 0.975 262 K CA -0.406 55.895 56.287 0.023 0.000 0.865 262 K CB 0.998 33.494 32.500 -0.008 0.000 1.087 262 K HN 0.502 nan 8.250 nan 0.000 0.446 263 S N 1.989 117.672 115.700 -0.029 0.000 2.552 263 S HA 0.317 4.796 4.470 0.015 0.000 0.272 263 S C -0.282 174.281 174.600 -0.062 0.000 1.150 263 S CA -0.486 57.691 58.200 -0.039 0.000 0.849 263 S CB 1.124 64.320 63.200 -0.006 0.000 1.113 263 S HN 0.404 nan 8.310 nan 0.000 0.458 264 V N 0.606 120.484 119.914 -0.060 0.000 3.427 264 V HA 0.443 4.572 4.120 0.015 0.000 0.305 264 V C 0.337 176.404 176.094 -0.045 0.000 1.412 264 V CA 0.005 62.269 62.300 -0.059 0.000 1.086 264 V CB 0.045 31.832 31.823 -0.060 0.000 0.964 264 V HN 0.697 nan 8.190 nan 0.000 0.439 265 T N 3.568 118.102 114.554 -0.033 0.000 2.727 265 T HA 0.357 4.716 4.350 0.015 0.000 0.298 265 T C -1.711 172.983 174.700 -0.009 0.000 0.942 265 T CA -0.694 61.394 62.100 -0.020 0.000 0.997 265 T CB 1.594 70.454 68.868 -0.014 0.000 0.917 265 T HN 0.189 nan 8.240 nan 0.000 0.487 266 P HA -0.137 nan 4.420 nan 0.000 0.216 266 P C 1.193 178.508 177.300 0.024 0.000 1.153 266 P CA 1.084 64.184 63.100 0.001 0.000 0.858 266 P CB 0.246 31.945 31.700 -0.002 0.000 0.789 267 E N -0.664 119.549 120.200 0.023 0.000 2.110 267 E HA -0.149 4.210 4.350 0.015 0.000 0.193 267 E C 2.077 178.708 176.600 0.052 0.000 0.988 267 E CA 1.060 57.481 56.400 0.035 0.000 0.804 267 E CB -0.519 29.195 29.700 0.023 0.000 0.745 267 E HN 0.237 nan 8.360 nan 0.000 0.458 268 R N 0.203 120.730 120.500 0.044 0.000 2.090 268 R HA 0.035 4.384 4.340 0.015 0.000 0.228 268 R C 2.344 178.709 176.300 0.108 0.000 1.110 268 R CA 0.909 57.046 56.100 0.062 0.000 0.973 268 R CB -0.296 30.027 30.300 0.039 0.000 0.869 268 R HN 0.188 nan 8.270 nan 0.000 0.440 269 I N 0.717 121.342 120.570 0.092 0.000 2.163 269 I HA -0.310 3.869 4.170 0.015 0.000 0.243 269 I C 2.588 178.882 176.117 0.294 0.000 1.085 269 I CA 1.475 62.860 61.300 0.140 0.000 1.347 269 I CB -0.393 37.604 38.000 -0.006 0.000 1.044 269 I HN 0.202 nan 8.210 nan 0.000 0.408 270 A N 0.304 123.243 122.820 0.198 0.000 1.873 270 A HA -0.261 4.068 4.320 0.015 0.000 0.215 270 A C 2.330 180.048 177.584 0.222 0.000 1.186 270 A CA 1.846 54.012 52.037 0.216 0.000 0.616 270 A CB -0.712 18.366 19.000 0.129 0.000 0.823 270 A HN 0.526 nan 8.150 nan 0.000 0.442 271 E N 0.031 120.327 120.200 0.159 0.000 2.085 271 E HA -0.270 4.089 4.350 0.015 0.000 0.194 271 E C 1.474 178.165 176.600 0.151 0.000 0.994 271 E CA 1.606 58.081 56.400 0.125 0.000 0.801 271 E CB -0.223 29.525 29.700 0.080 0.000 0.743 271 E HN 0.523 nan 8.360 nan 0.000 0.453 272 N N -0.351 118.472 118.700 0.205 0.000 2.381 272 N HA -0.114 4.635 4.740 0.015 0.000 0.182 272 N C 1.164 176.786 175.510 0.187 0.000 1.025 272 N CA 0.661 53.832 53.050 0.202 0.000 0.888 272 N CB -0.286 38.358 38.487 0.261 0.000 0.965 272 N HN 0.229 nan 8.380 nan 0.000 0.438 273 F N 1.300 121.296 119.950 0.076 0.000 2.664 273 F HA 0.163 4.698 4.527 0.015 0.000 0.296 273 F C 0.690 176.552 175.800 0.103 0.000 1.125 273 F CA 0.371 58.344 58.000 -0.045 0.000 1.444 273 F CB 0.293 39.190 39.000 -0.172 0.000 1.114 273 F HN -0.218 nan 8.300 nan 0.000 0.576 274 K N 1.374 121.865 120.400 0.153 0.000 2.737 274 K HA 0.161 4.490 4.320 0.015 0.000 0.251 274 K C 0.343 177.005 176.600 0.102 0.000 1.280 274 K CA 0.188 56.558 56.287 0.138 0.000 1.219 274 K CB -0.011 32.567 32.500 0.129 0.000 1.587 274 K HN 0.187 nan 8.250 nan 0.000 0.279 275 V N -2.873 117.056 119.914 0.024 0.000 3.276 275 V HA 0.210 4.339 4.120 0.015 0.000 0.319 275 V C 0.489 176.416 176.094 -0.277 0.000 1.476 275 V CA -0.243 62.063 62.300 0.010 0.000 1.097 275 V CB -0.665 31.065 31.823 -0.156 0.000 0.988 275 V HN 0.256 nan 8.190 nan 0.000 0.473 276 F N 2.423 122.321 119.950 -0.086 0.000 2.727 276 F HA 0.323 4.859 4.527 0.015 0.000 0.302 276 F C 1.512 177.296 175.800 -0.026 0.000 1.097 276 F CA 0.329 58.263 58.000 -0.110 0.000 1.330 276 F CB 0.529 39.443 39.000 -0.144 0.000 1.084 276 F HN 0.397 nan 8.300 nan 0.000 0.578 277 D N -0.323 120.198 120.400 0.203 0.000 2.462 277 D HA 0.096 4.745 4.640 0.015 0.000 0.221 277 D C -0.087 176.363 176.300 0.250 0.000 1.173 277 D CA -0.049 54.063 54.000 0.187 0.000 0.831 277 D CB -0.558 40.341 40.800 0.166 0.000 1.001 277 D HN 0.172 nan 8.370 nan 0.000 0.499 278 F N -1.117 118.805 119.950 -0.046 0.000 2.686 278 F HA 0.718 5.254 4.527 0.015 0.000 0.311 278 F C -1.569 174.159 175.800 -0.120 0.000 1.128 278 F CA -1.257 56.704 58.000 -0.065 0.000 0.946 278 F CB 1.114 40.063 39.000 -0.085 0.000 1.336 278 F HN -0.264 nan 8.300 nan 0.000 0.457 279 E N 2.189 122.208 120.200 -0.301 0.000 2.234 279 E HA 0.494 4.853 4.350 0.015 0.000 0.266 279 E C -1.324 175.047 176.600 -0.382 0.000 0.877 279 E CA -0.946 55.199 56.400 -0.424 0.000 0.758 279 E CB 2.862 32.460 29.700 -0.171 0.000 1.170 279 E HN 0.617 nan 8.360 nan 0.000 0.415 280 L N 2.484 123.444 121.223 -0.438 0.000 2.416 280 L HA 0.116 4.465 4.340 0.015 0.000 0.272 280 L C 0.908 177.758 176.870 -0.034 0.000 1.161 280 L CA -0.111 54.615 54.840 -0.190 0.000 0.845 280 L CB 0.536 42.522 42.059 -0.122 0.000 1.119 280 L HN 0.596 nan 8.230 nan 0.000 0.464 281 S N 0.685 116.441 115.700 0.094 0.000 2.608 281 S HA 0.060 4.539 4.470 0.015 0.000 0.261 281 S C 1.279 175.898 174.600 0.032 0.000 1.314 281 S CA -0.202 58.040 58.200 0.071 0.000 0.992 281 S CB 1.286 64.550 63.200 0.108 0.000 0.935 281 S HN 0.734 nan 8.310 nan 0.000 0.564 282 S N -0.031 115.679 115.700 0.017 0.000 2.399 282 S HA -0.256 4.223 4.470 0.015 0.000 0.231 282 S C 1.884 176.487 174.600 0.004 0.000 1.022 282 S CA 1.290 59.493 58.200 0.006 0.000 0.983 282 S CB -0.838 62.362 63.200 -0.001 0.000 0.803 282 S HN 0.846 nan 8.310 nan 0.000 0.480 283 Q N 1.238 121.045 119.800 0.011 0.000 2.079 283 Q HA -0.161 4.188 4.340 0.015 0.000 0.200 283 Q C 1.367 177.360 176.000 -0.012 0.000 0.974 283 Q CA 1.741 57.543 55.803 -0.001 0.000 0.840 283 Q CB -0.224 28.518 28.738 0.007 0.000 0.898 283 Q HN 0.507 nan 8.270 nan 0.000 0.430 284 D N 0.030 120.443 120.400 0.021 0.000 2.104 284 D HA -0.186 4.463 4.640 0.015 0.000 0.194 284 D C 1.891 178.161 176.300 -0.051 0.000 0.994 284 D CA 1.219 55.225 54.000 0.009 0.000 0.830 284 D CB -0.105 40.749 40.800 0.090 0.000 0.959 284 D HN 0.332 nan 8.370 nan 0.000 0.452 285 M N 0.617 120.220 119.600 0.004 0.000 2.117 285 M HA -0.098 4.391 4.480 0.015 0.000 0.262 285 M C 2.343 178.656 176.300 0.022 0.000 1.065 285 M CA 1.450 56.789 55.300 0.066 0.000 1.114 285 M CB -1.507 31.141 32.600 0.081 0.000 1.361 285 M HN 0.123 nan 8.290 nan 0.000 0.408 286 T N -3.404 111.133 114.554 -0.027 0.000 2.985 286 T HA -0.028 4.331 4.350 0.015 0.000 0.266 286 T C 1.774 176.384 174.700 -0.150 0.000 1.076 286 T CA 1.538 63.607 62.100 -0.051 0.000 1.135 286 T CB -0.650 68.197 68.868 -0.035 0.000 0.890 286 T HN 0.238 nan 8.240 nan 0.000 0.480 287 T N 2.334 116.759 114.554 -0.215 0.000 2.812 287 T HA 0.193 4.552 4.350 0.015 0.000 0.264 287 T C 1.876 176.063 174.700 -0.854 0.000 1.042 287 T CA 0.873 62.725 62.100 -0.413 0.000 1.140 287 T CB -0.450 68.247 68.868 -0.284 0.000 0.870 287 T HN 0.269 nan 8.240 nan 0.000 0.445 288 L N 0.591 121.423 121.223 -0.651 0.000 2.042 288 L HA -0.063 4.286 4.340 0.015 0.000 0.210 288 L C 2.425 179.011 176.870 -0.474 0.000 1.076 288 L CA 1.114 55.495 54.840 -0.763 0.000 0.749 288 L CB -0.629 40.827 42.059 -1.006 0.000 0.893 288 L HN 0.249 nan 8.230 nan 0.000 0.432 289 L N -0.413 120.708 121.223 -0.169 0.000 2.131 289 L HA -0.200 4.149 4.340 0.015 0.000 0.210 289 L C 2.744 179.611 176.870 -0.006 0.000 1.092 289 L CA 1.461 56.335 54.840 0.057 0.000 0.759 289 L CB -0.590 41.527 42.059 0.096 0.000 0.903 289 L HN 0.395 nan 8.230 nan 0.000 0.435 290 S N -1.274 114.342 115.700 -0.140 0.000 2.547 290 S HA -0.142 4.336 4.470 0.015 0.000 0.235 290 S C 1.452 176.121 174.600 0.115 0.000 0.980 290 S CA 0.496 58.662 58.200 -0.056 0.000 0.941 290 S CB -0.376 62.759 63.200 -0.109 0.000 0.763 290 S HN 0.392 nan 8.310 nan 0.000 0.532 291 Y N 1.787 122.132 120.300 0.076 0.000 2.461 291 Y HA 0.420 4.978 4.550 0.015 0.000 0.277 291 Y C 0.822 176.847 175.900 0.209 0.000 1.182 291 Y CA -1.918 56.261 58.100 0.131 0.000 1.276 291 Y CB -1.416 37.138 38.460 0.157 0.000 1.087 291 Y HN 0.344 nan 8.280 nan 0.000 0.519 292 N N 1.398 120.282 118.700 0.307 0.000 2.412 292 N HA -0.046 4.703 4.740 0.015 0.000 0.258 292 N C 0.810 176.450 175.510 0.217 0.000 1.236 292 N CA 0.483 53.695 53.050 0.269 0.000 0.882 292 N CB 0.536 39.129 38.487 0.177 0.000 1.066 292 N HN -0.028 nan 8.380 nan 0.000 0.465 293 R N 2.054 122.703 120.500 0.249 0.000 2.549 293 R HA 0.185 4.533 4.340 0.015 0.000 0.361 293 R C -0.400 176.034 176.300 0.223 0.000 0.969 293 R CA -0.316 55.893 56.100 0.180 0.000 1.158 293 R CB -0.527 29.827 30.300 0.091 0.000 1.456 293 R HN 0.685 nan 8.270 nan 0.000 0.540 294 N N 0.494 119.325 118.700 0.218 0.000 2.727 294 N HA -0.232 4.517 4.740 0.015 0.000 0.249 294 N C -0.875 174.775 175.510 0.234 0.000 1.048 294 N CA 0.938 54.091 53.050 0.173 0.000 0.714 294 N CB -1.175 37.386 38.487 0.124 0.000 0.959 294 N HN 0.341 nan 8.380 nan 0.000 0.544 295 W N 1.473 122.850 121.300 0.130 0.000 2.376 295 W HA 0.381 5.051 4.660 0.017 0.000 0.312 295 W C 0.017 176.670 176.519 0.224 0.000 1.060 295 W CA -0.715 56.724 57.345 0.158 0.000 1.221 295 W CB 0.721 30.272 29.460 0.151 0.000 1.281 295 W HN -0.066 nan 8.180 nan 0.000 0.456 296 R N 4.768 124.920 120.500 -0.581 0.000 2.346 296 R HA 0.280 4.629 4.340 0.015 0.000 0.311 296 R C 0.942 176.771 176.300 -0.785 0.000 0.983 296 R CA -0.411 55.394 56.100 -0.493 0.000 0.880 296 R CB 1.746 31.859 30.300 -0.311 0.000 1.100 296 R HN 0.576 nan 8.270 nan 0.000 0.453 297 V N -1.544 118.134 119.914 -0.393 0.000 2.951 297 V HA 0.042 4.171 4.120 0.015 0.000 0.255 297 V C 0.618 176.917 176.094 0.342 0.000 1.088 297 V CA 0.628 62.877 62.300 -0.085 0.000 1.109 297 V CB 0.225 32.108 31.823 0.100 0.000 0.724 297 V HN 0.645 nan 8.190 nan 0.000 0.471 298 C N 1.689 121.190 119.300 0.334 0.000 2.717 298 C HA 0.836 5.305 4.460 0.015 0.000 0.306 298 C C 1.708 176.923 174.990 0.376 0.000 1.225 298 C CA -0.002 59.320 59.018 0.506 0.000 1.658 298 C CB -0.593 27.589 27.740 0.738 0.000 1.714 298 C HN 0.629 nan 8.230 nan 0.000 0.463 299 A N 1.642 124.584 122.820 0.204 0.000 2.030 299 A HA 0.246 4.575 4.320 0.015 0.000 0.215 299 A C 1.089 178.882 177.584 0.350 0.000 1.164 299 A CA 0.560 52.761 52.037 0.273 0.000 0.697 299 A CB -0.115 18.963 19.000 0.131 0.000 0.827 299 A HN 0.655 nan 8.150 nan 0.000 0.457 300 L N -0.713 120.542 121.223 0.053 0.000 3.746 300 L HA -0.197 4.152 4.340 0.015 0.000 0.542 300 L C 1.058 177.906 176.870 -0.037 0.000 1.268 300 L CA 0.357 55.141 54.840 -0.093 0.000 0.818 300 L CB -2.598 39.370 42.059 -0.150 0.000 1.472 300 L HN 0.514 nan 8.230 nan 0.000 0.843 301 L N -0.714 120.439 121.223 -0.118 0.000 2.127 301 L HA -0.186 4.163 4.340 0.015 0.000 0.211 301 L C 2.129 178.894 176.870 -0.175 0.000 1.089 301 L CA 1.630 56.390 54.840 -0.133 0.000 0.757 301 L CB -0.199 41.797 42.059 -0.104 0.000 0.899 301 L HN 0.533 nan 8.230 nan 0.000 0.434 302 S N -1.393 114.198 115.700 -0.182 0.000 2.493 302 S HA -0.184 4.295 4.470 0.015 0.000 0.243 302 S C 1.655 176.152 174.600 -0.171 0.000 0.991 302 S CA 0.971 59.069 58.200 -0.171 0.000 0.957 302 S CB -0.354 62.736 63.200 -0.182 0.000 0.756 302 S HN 0.528 nan 8.310 nan 0.000 0.521 303 C N 2.293 121.490 119.300 -0.172 0.000 2.974 303 C HA 0.177 4.646 4.460 0.015 0.000 0.282 303 C C 2.502 177.338 174.990 -0.258 0.000 1.292 303 C CA 0.338 59.291 59.018 -0.109 0.000 1.710 303 C CB -1.607 26.140 27.740 0.011 0.000 2.036 303 C HN 0.738 nan 8.230 nan 0.000 0.629 304 T N -2.682 111.578 114.554 -0.490 0.000 3.072 304 T HA -0.074 4.284 4.350 0.015 0.000 0.266 304 T C 1.637 176.186 174.700 -0.253 0.000 1.127 304 T CA 1.547 63.154 62.100 -0.823 0.000 1.107 304 T CB -0.233 68.316 68.868 -0.533 0.000 0.910 304 T HN 0.366 nan 8.240 nan 0.000 0.513 305 S N -0.099 115.534 115.700 -0.113 0.000 2.535 305 S HA 0.093 4.572 4.470 0.015 0.000 0.214 305 S C 0.625 175.252 174.600 0.045 0.000 0.980 305 S CA -0.586 57.605 58.200 -0.016 0.000 0.907 305 S CB -0.480 62.688 63.200 -0.052 0.000 0.790 305 S HN 0.680 nan 8.310 nan 0.000 0.510 306 H N 2.848 121.905 119.070 -0.021 0.000 2.897 306 H HA 0.029 4.595 4.556 0.016 0.000 0.347 306 H C 1.399 176.758 175.328 0.052 0.000 1.068 306 H CA 0.950 57.010 56.048 0.020 0.000 1.426 306 H CB 0.817 30.611 29.762 0.054 0.000 1.410 306 H HN 0.317 nan 8.280 nan 0.000 0.597 307 K N 3.108 123.499 120.400 -0.015 0.000 2.211 307 K HA -0.119 4.210 4.320 0.015 0.000 0.204 307 K C 0.028 176.744 176.600 0.194 0.000 1.047 307 K CA 1.816 58.148 56.287 0.075 0.000 0.935 307 K CB 0.322 32.803 32.500 -0.032 0.000 0.728 307 K HN 0.441 nan 8.250 nan 0.000 0.452 308 D N 0.116 120.786 120.400 0.450 0.000 2.424 308 D HA -0.007 4.642 4.640 0.015 0.000 0.220 308 D C -0.676 175.600 176.300 -0.041 0.000 1.150 308 D CA -0.382 53.694 54.000 0.126 0.000 0.831 308 D CB -0.119 40.703 40.800 0.036 0.000 0.981 308 D HN 0.165 nan 8.370 nan 0.000 0.500 309 Y N 3.528 123.769 120.300 -0.098 0.000 2.805 309 Y HA -0.020 4.537 4.550 0.012 0.000 0.331 309 Y C -1.288 174.361 175.900 -0.418 0.000 1.241 309 Y CA -0.994 56.925 58.100 -0.303 0.000 1.546 309 Y CB 0.947 39.216 38.460 -0.317 0.000 1.248 309 Y HN -0.039 nan 8.280 nan 0.000 0.559 310 P HA -0.040 nan 4.420 nan 0.000 0.235 310 P C 0.205 177.120 177.300 -0.641 0.000 1.177 310 P CA 0.927 63.527 63.100 -0.833 0.000 0.785 310 P CB 0.198 31.360 31.700 -0.896 0.000 0.885 311 F N -1.172 118.312 119.950 -0.775 0.000 2.641 311 F HA 0.199 4.738 4.527 0.020 0.000 0.302 311 F C 2.066 177.865 175.800 -0.002 0.000 1.098 311 F CA -0.446 57.373 58.000 -0.301 0.000 1.318 311 F CB -1.050 37.818 39.000 -0.220 0.000 1.035 311 F HN -0.013 nan 8.300 nan 0.000 0.551 312 H N -0.089 119.132 119.070 0.253 0.000 2.395 312 H HA 0.044 4.608 4.556 0.013 0.000 0.299 312 H C 0.906 176.318 175.328 0.140 0.000 1.070 312 H CA 0.650 56.834 56.048 0.226 0.000 1.356 312 H CB -0.025 29.847 29.762 0.183 0.000 1.401 312 H HN 0.187 nan 8.280 nan 0.000 0.524 313 E N 1.540 121.859 120.200 0.198 0.000 2.408 313 E HA -0.043 4.316 4.350 0.015 0.000 0.259 313 E C 1.280 177.966 176.600 0.143 0.000 1.110 313 E CA -0.145 56.323 56.400 0.115 0.000 0.929 313 E CB 1.073 30.779 29.700 0.010 0.000 0.971 313 E HN 0.332 nan 8.360 nan 0.000 0.438 314 E N 0.530 120.813 120.200 0.139 0.000 2.118 314 E HA -0.114 4.245 4.350 0.015 0.000 0.195 314 E C 0.799 177.592 176.600 0.321 0.000 0.992 314 E CA 1.322 57.855 56.400 0.221 0.000 0.804 314 E CB -0.222 29.641 29.700 0.272 0.000 0.741 314 E HN 0.421 nan 8.360 nan 0.000 0.458 315 F N 0.000 119.993 119.950 0.072 0.000 2.286 315 F HA 0.000 4.538 4.527 0.018 0.000 0.279 315 F CA 0.000 58.026 58.000 0.044 0.000 1.383 315 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574