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 1i53_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 Q N 0.052 119.849 119.800 -0.005 0.000 2.293 2 Q HA 0.446 4.785 4.340 -0.000 0.000 0.251 2 Q C -0.748 175.252 176.000 -0.001 0.000 0.930 2 Q CA 0.030 55.819 55.803 -0.024 0.000 0.893 2 Q CB 0.889 29.610 28.738 -0.028 0.000 1.215 2 Q HN 0.648 nan 8.270 nan 0.000 0.425 3 c N 2.899 121.454 118.600 -0.075 0.000 2.741 3 c HA 0.397 4.967 4.570 -0.000 0.000 0.267 3 c C -0.395 173.387 174.090 -0.513 0.000 1.549 3 c CA -0.323 55.955 56.329 -0.086 0.000 1.772 3 c CB -1.367 41.098 42.510 -0.075 0.000 2.962 3 c HN 0.730 nan 8.230 nan 0.000 0.514 4 S N -0.773 114.582 115.700 -0.575 0.000 2.625 4 S HA 0.844 5.314 4.470 -0.000 0.000 0.271 4 S C -1.486 172.769 174.600 -0.575 0.000 1.161 4 S CA -0.610 57.076 58.200 -0.857 0.000 0.820 4 S CB 1.949 64.847 63.200 -0.504 0.000 1.137 4 S HN 0.347 nan 8.310 nan 0.000 0.470 5 V N 0.713 120.301 119.914 -0.545 0.000 3.000 5 V HA 0.533 4.653 4.120 -0.000 0.000 0.300 5 V C -2.203 173.703 176.094 -0.313 0.000 1.251 5 V CA -0.582 61.540 62.300 -0.296 0.000 0.972 5 V CB 2.220 33.958 31.823 -0.143 0.000 1.065 5 V HN 1.049 nan 8.190 nan 0.000 0.431 6 D N 5.913 126.183 120.400 -0.215 0.000 2.280 6 D HA 0.625 5.265 4.640 -0.000 0.000 0.236 6 D C -0.426 175.772 176.300 -0.169 0.000 1.082 6 D CA 0.291 54.180 54.000 -0.186 0.000 0.834 6 D CB 1.724 42.451 40.800 -0.121 0.000 1.100 6 D HN 0.509 nan 8.370 nan 0.000 0.486 7 I N 1.345 121.800 120.570 -0.192 0.000 2.646 7 I HA 0.296 4.466 4.170 -0.000 0.000 0.299 7 I C -0.023 176.082 176.117 -0.020 0.000 1.036 7 I CA -0.847 60.364 61.300 -0.147 0.000 1.074 7 I CB 1.989 39.798 38.000 -0.318 0.000 1.258 7 I HN -0.030 nan 8.210 nan 0.000 0.430 8 Q N 2.718 122.557 119.800 0.065 0.000 2.365 8 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 8 Q C -0.474 175.621 176.000 0.157 0.000 1.061 8 Q CA -0.821 55.041 55.803 0.098 0.000 0.816 8 Q CB 2.862 31.634 28.738 0.057 0.000 1.325 8 Q HN 0.859 nan 8.270 nan 0.000 0.446 9 G N 1.912 110.725 108.800 0.023 0.000 2.574 9 G HA2 0.387 4.347 3.960 -0.000 0.000 0.306 9 G HA3 0.387 4.347 3.960 -0.000 0.000 0.306 9 G C -0.626 174.014 174.900 -0.435 0.000 1.334 9 G CA -0.463 44.431 45.100 -0.343 0.000 0.954 9 G HN 0.622 nan 8.290 nan 0.000 0.500 10 N N 0.782 119.287 118.700 -0.325 0.000 2.593 10 N HA 0.272 5.012 4.740 -0.000 0.000 0.304 10 N C 0.161 175.659 175.510 -0.020 0.000 1.296 10 N CA -0.863 52.104 53.050 -0.139 0.000 0.950 10 N CB 0.842 39.303 38.487 -0.043 0.000 1.127 10 N HN 0.130 nan 8.380 nan 0.000 0.587 11 D N -1.202 119.250 120.400 0.087 0.000 2.363 11 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 11 D C 0.639 176.947 176.300 0.012 0.000 0.994 11 D CA 0.636 54.697 54.000 0.102 0.000 0.890 11 D CB 0.031 40.891 40.800 0.100 0.000 0.906 11 D HN 0.446 nan 8.370 nan 0.000 0.530 12 Q N -0.282 119.501 119.800 -0.029 0.000 2.365 12 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 12 Q C 0.847 176.771 176.000 -0.126 0.000 0.929 12 Q CA -0.219 55.548 55.803 -0.060 0.000 0.948 12 Q CB 0.255 28.964 28.738 -0.047 0.000 1.043 12 Q HN 0.313 nan 8.270 nan 0.000 0.505 13 M N 0.794 120.284 119.600 -0.184 0.000 2.353 13 M HA -0.214 4.266 4.480 -0.000 0.000 0.202 13 M C -1.460 174.619 176.300 -0.368 0.000 0.434 13 M CA 0.678 55.761 55.300 -0.361 0.000 0.477 13 M CB -0.480 31.870 32.600 -0.416 0.000 1.592 13 M HN 0.094 nan 8.290 nan 0.000 0.895 14 Q N 0.477 120.061 119.800 -0.361 0.000 2.345 14 Q HA 0.500 4.840 4.340 -0.000 0.000 0.275 14 Q C -1.151 174.705 176.000 -0.240 0.000 1.063 14 Q CA -0.517 55.131 55.803 -0.258 0.000 0.819 14 Q CB 1.824 30.499 28.738 -0.105 0.000 1.356 14 Q HN 0.313 nan 8.270 nan 0.000 0.418 15 F N 2.137 122.048 119.950 -0.065 0.000 2.371 15 F HA 0.143 4.670 4.527 -0.000 0.000 0.329 15 F C 1.553 177.372 175.800 0.032 0.000 1.107 15 F CA -0.779 57.226 58.000 0.009 0.000 1.137 15 F CB 0.645 39.765 39.000 0.200 0.000 1.214 15 F HN 0.487 nan 8.300 nan 0.000 0.536 16 N N -0.224 118.628 118.700 0.254 0.000 2.362 16 N HA 0.058 4.798 4.740 -0.000 0.000 0.211 16 N C -0.767 174.824 175.510 0.135 0.000 1.170 16 N CA 0.145 53.279 53.050 0.139 0.000 0.828 16 N CB -0.037 38.498 38.487 0.081 0.000 1.034 16 N HN 0.435 nan 8.380 nan 0.000 0.475 17 T N -0.029 114.650 114.554 0.208 0.000 3.087 17 T HA 0.208 4.558 4.350 -0.000 0.000 0.351 17 T C -0.342 174.579 174.700 0.369 0.000 1.520 17 T CA -0.955 61.267 62.100 0.203 0.000 1.111 17 T CB 0.993 69.929 68.868 0.113 0.000 1.353 17 T HN 0.458 nan 8.240 nan 0.000 0.481 18 N N 0.221 119.107 118.700 0.309 0.000 2.238 18 N HA 0.488 5.228 4.740 -0.000 0.000 0.235 18 N C -0.197 175.490 175.510 0.295 0.000 1.209 18 N CA -0.736 52.496 53.050 0.304 0.000 0.879 18 N CB 0.990 39.565 38.487 0.147 0.000 1.136 18 N HN 0.572 nan 8.380 nan 0.000 0.517 19 A N 1.221 124.255 122.820 0.355 0.000 2.466 19 A HA 0.519 4.838 4.320 -0.000 0.000 0.284 19 A C -1.180 176.551 177.584 0.245 0.000 1.049 19 A CA -0.542 51.669 52.037 0.290 0.000 0.760 19 A CB 0.874 19.970 19.000 0.160 0.000 1.274 19 A HN 0.242 nan 8.150 nan 0.000 0.412 20 I N 1.696 122.430 120.570 0.273 0.000 2.493 20 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 20 I C -0.121 176.033 176.117 0.061 0.000 0.998 20 I CA -0.447 60.928 61.300 0.125 0.000 1.137 20 I CB 2.586 40.626 38.000 0.067 0.000 1.310 20 I HN 0.568 nan 8.210 nan 0.000 0.445 21 T N 4.917 119.472 114.554 0.001 0.000 2.841 21 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 21 T C -0.523 174.068 174.700 -0.182 0.000 1.000 21 T CA -0.489 61.580 62.100 -0.053 0.000 0.977 21 T CB 2.030 70.896 68.868 -0.003 0.000 0.979 21 T HN 0.172 nan 8.240 nan 0.000 0.446 22 V N 3.094 122.844 119.914 -0.273 0.000 2.409 22 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 22 V C -0.027 175.974 176.094 -0.156 0.000 1.020 22 V CA -0.971 61.079 62.300 -0.417 0.000 0.848 22 V CB 1.753 33.190 31.823 -0.644 0.000 0.990 22 V HN 0.838 nan 8.190 nan 0.000 0.430 23 D N 3.627 123.993 120.400 -0.057 0.000 2.390 23 D HA 0.116 4.756 4.640 -0.000 0.000 0.249 23 D C 1.022 177.307 176.300 -0.025 0.000 1.144 23 D CA 0.002 53.990 54.000 -0.019 0.000 0.880 23 D CB 1.328 42.135 40.800 0.013 0.000 1.182 23 D HN 0.475 nan 8.370 nan 0.000 0.451 24 K N 1.290 121.677 120.400 -0.021 0.000 2.442 24 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 24 K C 1.753 178.347 176.600 -0.009 0.000 1.044 24 K CA 0.565 56.843 56.287 -0.015 0.000 0.948 24 K CB 0.247 32.742 32.500 -0.008 0.000 0.762 24 K HN 0.253 nan 8.250 nan 0.000 0.472 25 S N 0.479 116.175 115.700 -0.006 0.000 2.414 25 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 25 S C 0.888 175.484 174.600 -0.007 0.000 1.022 25 S CA 0.213 58.410 58.200 -0.005 0.000 0.958 25 S CB -0.030 63.167 63.200 -0.004 0.000 0.797 25 S HN 0.306 nan 8.310 nan 0.000 0.493 26 c N 3.186 121.784 118.600 -0.004 0.000 2.633 26 c HA 0.159 4.729 4.570 -0.000 0.000 0.415 26 c C 1.864 175.942 174.090 -0.019 0.000 1.393 26 c CA -0.340 55.986 56.329 -0.006 0.000 1.700 26 c CB -0.176 42.352 42.510 0.029 0.000 2.541 26 c HN 0.519 nan 8.230 nan 0.000 0.603 27 K N 1.218 121.601 120.400 -0.028 0.000 2.186 27 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 27 K C 0.592 177.163 176.600 -0.047 0.000 1.052 27 K CA 1.168 57.439 56.287 -0.027 0.000 0.965 27 K CB 0.200 32.686 32.500 -0.023 0.000 0.746 27 K HN 0.767 nan 8.250 nan 0.000 0.457 28 Q N -0.783 118.972 119.800 -0.076 0.000 2.421 28 Q HA 0.317 4.656 4.340 -0.000 0.000 0.280 28 Q C -1.754 174.140 176.000 -0.178 0.000 1.085 28 Q CA -0.866 54.852 55.803 -0.141 0.000 0.807 28 Q CB 2.227 30.891 28.738 -0.122 0.000 1.405 28 Q HN -0.006 nan 8.270 nan 0.000 0.419 29 F N 0.352 119.944 119.950 -0.597 0.000 2.540 29 F HA 0.555 5.082 4.527 -0.000 0.000 0.317 29 F C -0.943 174.500 175.800 -0.594 0.000 1.104 29 F CA -0.207 57.414 58.000 -0.631 0.000 0.913 29 F CB 2.116 40.622 39.000 -0.824 0.000 1.170 29 F HN 0.345 nan 8.300 nan 0.000 0.450 30 T N 4.896 118.843 114.554 -1.012 0.000 2.841 30 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 30 T C -1.248 172.961 174.700 -0.819 0.000 1.000 30 T CA -0.592 61.098 62.100 -0.682 0.000 0.977 30 T CB 1.738 70.331 68.868 -0.459 0.000 0.979 30 T HN 0.337 nan 8.240 nan 0.000 0.446 31 V N 4.321 123.897 119.914 -0.563 0.000 2.409 31 V HA 0.415 4.534 4.120 -0.000 0.000 0.291 31 V C -0.442 175.384 176.094 -0.447 0.000 1.020 31 V CA -1.025 60.877 62.300 -0.665 0.000 0.848 31 V CB 1.495 32.624 31.823 -1.157 0.000 0.990 31 V HN 0.783 nan 8.190 nan 0.000 0.430 32 N N 4.757 123.231 118.700 -0.377 0.000 2.546 32 N HA 0.370 5.110 4.740 -0.000 0.000 0.238 32 N C -0.758 174.642 175.510 -0.183 0.000 0.984 32 N CA -0.388 52.524 53.050 -0.230 0.000 0.935 32 N CB 2.126 40.500 38.487 -0.189 0.000 1.122 32 N HN 0.519 nan 8.380 nan 0.000 0.510 33 L N 2.204 123.358 121.223 -0.115 0.000 2.312 33 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 33 L C 0.167 177.068 176.870 0.052 0.000 1.070 33 L CA -0.023 54.808 54.840 -0.015 0.000 0.805 33 L CB 0.987 43.096 42.059 0.084 0.000 1.174 33 L HN 0.532 nan 8.230 nan 0.000 0.434 34 S N 2.587 118.340 115.700 0.088 0.000 2.588 34 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 34 S C -1.137 173.581 174.600 0.197 0.000 1.130 34 S CA -0.736 57.537 58.200 0.121 0.000 0.855 34 S CB 1.464 64.707 63.200 0.071 0.000 1.116 34 S HN 0.780 nan 8.310 nan 0.000 0.472 35 H N 2.288 121.421 119.070 0.106 0.000 2.953 35 H HA 0.442 4.998 4.556 -0.000 0.000 0.290 35 H C -2.439 172.939 175.328 0.082 0.000 1.113 35 H CA -2.145 53.982 56.048 0.131 0.000 1.454 35 H CB 1.812 31.665 29.762 0.152 0.000 1.525 35 H HN 0.482 nan 8.280 nan 0.000 0.505 36 P HA 0.034 nan 4.420 nan 0.000 0.242 36 P C 0.970 178.389 177.300 0.198 0.000 1.197 36 P CA 0.238 63.453 63.100 0.192 0.000 0.765 36 P CB 0.424 32.194 31.700 0.116 0.000 0.936 37 G N 1.064 110.089 108.800 0.375 0.000 2.418 37 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.276 37 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.276 37 G C 0.796 175.721 174.900 0.042 0.000 1.442 37 G CA 0.037 45.271 45.100 0.222 0.000 1.066 37 G HN 0.190 nan 8.290 nan 0.000 0.553 38 N N -2.336 116.368 118.700 0.006 0.000 2.129 38 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 38 N C 0.049 175.520 175.510 -0.064 0.000 1.303 38 N CA -0.222 52.809 53.050 -0.031 0.000 0.897 38 N CB 0.300 38.786 38.487 -0.002 0.000 1.093 38 N HN 0.202 nan 8.380 nan 0.000 0.501 39 L N 2.687 123.869 121.223 -0.068 0.000 2.349 39 L HA 0.394 4.733 4.340 -0.000 0.000 0.275 39 L C -2.001 174.773 176.870 -0.160 0.000 1.115 39 L CA -1.335 53.460 54.840 -0.076 0.000 0.820 39 L CB 0.932 42.980 42.059 -0.018 0.000 1.135 39 L HN -0.001 nan 8.230 nan 0.000 0.445 40 P HA 0.034 nan 4.420 nan 0.000 0.273 40 P C 0.055 177.307 177.300 -0.079 0.000 1.250 40 P CA -0.453 62.596 63.100 -0.084 0.000 0.793 40 P CB 0.546 32.230 31.700 -0.027 0.000 1.011 41 K N 1.898 122.278 120.400 -0.033 0.000 2.147 41 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 41 K C 1.316 178.006 176.600 0.150 0.000 1.049 41 K CA 1.863 58.168 56.287 0.031 0.000 0.936 41 K CB -0.432 32.109 32.500 0.069 0.000 0.722 41 K HN 0.510 nan 8.250 nan 0.000 0.446 42 N N -0.294 118.500 118.700 0.156 0.000 2.494 42 N HA -0.091 4.648 4.740 -0.000 0.000 0.182 42 N C 1.351 177.073 175.510 0.353 0.000 1.076 42 N CA 0.847 54.060 53.050 0.272 0.000 0.908 42 N CB 0.353 38.934 38.487 0.156 0.000 0.967 42 N HN 0.134 nan 8.380 nan 0.000 0.449 43 V N -4.515 115.490 119.914 0.150 0.000 3.539 43 V HA 0.390 4.510 4.120 -0.000 0.000 0.262 43 V C 0.827 176.771 176.094 -0.250 0.000 1.381 43 V CA -0.150 62.207 62.300 0.095 0.000 1.060 43 V CB 0.588 32.449 31.823 0.064 0.000 0.842 43 V HN 0.208 nan 8.190 nan 0.000 0.445 44 M N 2.344 121.697 119.600 -0.412 0.000 3.470 44 M HA 0.643 5.123 4.480 -0.000 0.000 0.454 44 M C 0.389 176.282 176.300 -0.679 0.000 1.631 44 M CA -0.416 54.577 55.300 -0.512 0.000 0.732 44 M CB 0.194 32.709 32.600 -0.140 0.000 1.454 44 M HN 0.358 nan 8.290 nan 0.000 0.521 45 G N 0.544 108.884 108.800 -0.767 0.000 2.491 45 G HA2 0.433 4.393 3.960 -0.000 0.000 0.242 45 G HA3 0.433 4.393 3.960 -0.000 0.000 0.242 45 G C -0.882 173.812 174.900 -0.344 0.000 1.266 45 G CA -0.021 44.904 45.100 -0.293 0.000 0.844 45 G HN 0.577 nan 8.290 nan 0.000 0.571 46 H N 0.589 119.788 119.070 0.215 0.000 2.806 46 H HA 0.376 4.932 4.556 -0.000 0.000 0.367 46 H C -0.300 175.202 175.328 0.290 0.000 1.136 46 H CA -0.839 55.340 56.048 0.219 0.000 1.178 46 H CB 2.340 32.164 29.762 0.103 0.000 1.718 46 H HN 0.704 nan 8.280 nan 0.000 0.540 47 N N 0.393 119.375 118.700 0.471 0.000 2.509 47 N HA 0.229 4.969 4.740 -0.000 0.000 0.280 47 N C -1.579 174.237 175.510 0.510 0.000 1.306 47 N CA -0.969 52.329 53.050 0.413 0.000 0.782 47 N CB 1.762 40.434 38.487 0.309 0.000 1.493 47 N HN 0.590 nan 8.380 nan 0.000 0.498 48 W N 1.232 122.660 121.300 0.212 0.000 2.362 48 W HA 0.679 5.338 4.660 -0.000 0.000 0.316 48 W C -1.795 174.716 176.519 -0.013 0.000 1.024 48 W CA -0.542 56.878 57.345 0.125 0.000 1.270 48 W CB 1.006 30.465 29.460 -0.002 0.000 1.273 48 W HN 0.364 nan 8.180 nan 0.000 0.424 49 V N 7.582 127.117 119.914 -0.632 0.000 2.604 49 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 49 V C -0.917 174.397 176.094 -1.300 0.000 1.043 49 V CA -1.078 60.745 62.300 -0.794 0.000 0.888 49 V CB 1.458 32.867 31.823 -0.690 0.000 0.995 49 V HN 0.394 nan 8.190 nan 0.000 0.429 50 L N 4.797 125.497 121.223 -0.873 0.000 2.341 50 L HA 0.923 5.262 4.340 -0.000 0.000 0.278 50 L C -0.003 176.710 176.870 -0.261 0.000 1.005 50 L CA 0.570 55.013 54.840 -0.661 0.000 0.818 50 L CB 1.744 43.430 42.059 -0.622 0.000 1.259 50 L HN 0.962 nan 8.230 nan 0.000 0.418 51 S N 1.182 116.882 115.700 0.000 0.000 2.688 51 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 51 S C -0.398 174.345 174.600 0.238 0.000 1.175 51 S CA -0.188 58.112 58.200 0.165 0.000 0.818 51 S CB 0.925 64.285 63.200 0.266 0.000 1.157 51 S HN 0.879 nan 8.310 nan 0.000 0.482 52 T N -1.002 113.634 114.554 0.138 0.000 2.860 52 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 52 T C 1.650 176.352 174.700 0.004 0.000 1.045 52 T CA -0.181 61.902 62.100 -0.028 0.000 1.071 52 T CB 0.528 69.328 68.868 -0.113 0.000 0.985 52 T HN 1.382 nan 8.240 nan 0.000 0.537 53 A N 1.734 124.528 122.820 -0.042 0.000 1.940 53 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 53 A C 2.620 180.153 177.584 -0.086 0.000 1.176 53 A CA 1.796 53.808 52.037 -0.042 0.000 0.631 53 A CB -1.478 17.499 19.000 -0.039 0.000 0.814 53 A HN 1.265 nan 8.150 nan 0.000 0.446 54 A N -0.719 122.045 122.820 -0.093 0.000 2.015 54 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 54 A C 1.610 179.148 177.584 -0.076 0.000 1.163 54 A CA 1.662 53.643 52.037 -0.093 0.000 0.646 54 A CB -0.318 18.628 19.000 -0.091 0.000 0.806 54 A HN 0.422 nan 8.150 nan 0.000 0.448 55 D N -1.158 119.211 120.400 -0.050 0.000 2.348 55 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 55 D C 1.720 177.986 176.300 -0.056 0.000 0.998 55 D CA 0.452 54.435 54.000 -0.028 0.000 0.873 55 D CB -0.163 40.649 40.800 0.021 0.000 0.925 55 D HN 0.524 nan 8.370 nan 0.000 0.524 56 M N 0.480 120.003 119.600 -0.129 0.000 2.088 56 M HA -0.346 4.133 4.480 -0.000 0.000 0.256 56 M C 2.118 178.172 176.300 -0.409 0.000 1.071 56 M CA 1.759 56.809 55.300 -0.416 0.000 1.097 56 M CB 0.085 32.336 32.600 -0.581 0.000 1.315 56 M HN -0.160 nan 8.290 nan 0.000 0.406 57 Q N 0.091 119.733 119.800 -0.264 0.000 2.061 57 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 57 Q C 1.871 177.794 176.000 -0.129 0.000 0.984 57 Q CA 2.551 58.238 55.803 -0.193 0.000 0.846 57 Q CB -1.083 27.573 28.738 -0.136 0.000 0.902 57 Q HN 0.679 nan 8.270 nan 0.000 0.421 58 G N -0.698 108.048 108.800 -0.089 0.000 2.418 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 58 G C 1.472 176.362 174.900 -0.017 0.000 1.158 58 G CA 1.051 46.125 45.100 -0.043 0.000 0.771 58 G HN 0.315 nan 8.290 nan 0.000 0.545 59 V N 0.510 120.424 119.914 -0.001 0.000 2.343 59 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 59 V C 3.033 179.175 176.094 0.080 0.000 1.051 59 V CA 1.533 63.883 62.300 0.082 0.000 1.036 59 V CB -0.432 31.522 31.823 0.220 0.000 0.654 59 V HN 0.248 nan 8.190 nan 0.000 0.451 60 V N -0.236 119.669 119.914 -0.015 0.000 2.295 60 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 60 V C 2.560 178.646 176.094 -0.014 0.000 1.049 60 V CA 2.629 64.919 62.300 -0.017 0.000 1.024 60 V CB -0.973 30.761 31.823 -0.149 0.000 0.648 60 V HN 0.603 nan 8.190 nan 0.000 0.447 61 T N -0.262 114.271 114.554 -0.035 0.000 2.674 61 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 61 T C 1.658 176.358 174.700 -0.000 0.000 1.039 61 T CA 1.770 63.854 62.100 -0.027 0.000 1.150 61 T CB -0.398 68.449 68.868 -0.035 0.000 0.864 61 T HN 0.456 nan 8.240 nan 0.000 0.427 62 D N 0.738 121.145 120.400 0.012 0.000 2.178 62 D HA 0.001 4.640 4.640 -0.000 0.000 0.201 62 D C 2.288 178.617 176.300 0.048 0.000 0.980 62 D CA 1.033 55.048 54.000 0.025 0.000 0.842 62 D CB -0.773 40.043 40.800 0.026 0.000 0.948 62 D HN 0.466 nan 8.370 nan 0.000 0.472 63 G N 0.850 109.693 108.800 0.071 0.000 2.421 63 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 63 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 63 G C 1.565 176.559 174.900 0.157 0.000 1.171 63 G CA 0.840 46.010 45.100 0.118 0.000 0.775 63 G HN 0.249 nan 8.290 nan 0.000 0.543 64 M N 0.979 120.635 119.600 0.092 0.000 2.080 64 M HA 0.012 4.492 4.480 -0.000 0.000 0.260 64 M C 2.688 179.056 176.300 0.113 0.000 1.068 64 M CA 1.958 57.305 55.300 0.077 0.000 1.109 64 M CB -0.118 32.451 32.600 -0.051 0.000 1.342 64 M HN 0.248 nan 8.290 nan 0.000 0.405 65 A N -0.723 122.130 122.820 0.054 0.000 2.070 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 65 A C 2.084 179.684 177.584 0.026 0.000 1.159 65 A CA 1.931 53.987 52.037 0.032 0.000 0.656 65 A CB -0.723 18.285 19.000 0.014 0.000 0.800 65 A HN 0.628 nan 8.150 nan 0.000 0.453 66 S N -1.254 114.468 115.700 0.037 0.000 2.406 66 S HA 0.364 4.834 4.470 -0.000 0.000 0.228 66 S C 1.177 175.737 174.600 -0.068 0.000 1.020 66 S CA 0.881 59.080 58.200 -0.003 0.000 0.965 66 S CB -0.409 62.797 63.200 0.009 0.000 0.798 66 S HN 1.720 nan 8.310 nan 0.000 0.488 67 G N 0.568 109.311 108.800 -0.096 0.000 2.712 67 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.683 67 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.683 67 G C 0.086 174.449 174.900 -0.896 0.000 1.320 67 G CA -0.265 44.628 45.100 -0.346 0.000 0.847 67 G HN 0.276 nan 8.290 nan 0.000 0.553 68 L N 0.564 121.168 121.223 -1.031 0.000 2.012 68 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 68 L C 2.764 179.384 176.870 -0.416 0.000 1.073 68 L CA 3.273 57.573 54.840 -0.901 0.000 0.748 68 L CB -0.633 41.196 42.059 -0.383 0.000 0.891 68 L HN 0.820 nan 8.230 nan 0.000 0.431 69 D N -1.254 118.990 120.400 -0.260 0.000 2.264 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 69 D C 1.047 177.276 176.300 -0.118 0.000 0.966 69 D CA 0.886 54.802 54.000 -0.140 0.000 0.864 69 D CB -0.391 40.354 40.800 -0.093 0.000 0.933 69 D HN 0.381 nan 8.370 nan 0.000 0.499 70 K N 0.725 121.031 120.400 -0.157 0.000 2.446 70 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 70 K C -0.185 176.375 176.600 -0.067 0.000 1.027 70 K CA -0.176 56.057 56.287 -0.090 0.000 1.166 70 K CB 0.308 32.764 32.500 -0.074 0.000 0.869 70 K HN 0.033 nan 8.250 nan 0.000 0.504 71 D N 0.447 120.790 120.400 -0.096 0.000 2.911 71 D HA -0.218 4.422 4.640 -0.000 0.000 0.227 71 D C -0.705 175.659 176.300 0.105 0.000 1.164 71 D CA 0.642 54.650 54.000 0.013 0.000 0.782 71 D CB -1.436 39.410 40.800 0.077 0.000 1.094 71 D HN 0.336 nan 8.370 nan 0.000 0.425 72 Y N -2.413 117.898 120.300 0.019 0.000 3.491 72 Y HA -0.264 4.286 4.550 -0.000 0.000 0.215 72 Y C 0.397 176.316 175.900 0.030 0.000 1.219 72 Y CA 0.685 58.782 58.100 -0.006 0.000 1.485 72 Y CB -1.588 36.849 38.460 -0.038 0.000 1.450 72 Y HN 0.329 nan 8.280 nan 0.000 0.603 73 L N -0.077 121.219 121.223 0.121 0.000 2.431 73 L HA 0.375 4.714 4.340 -0.000 0.000 0.266 73 L C 0.118 177.025 176.870 0.062 0.000 0.978 73 L CA -1.100 53.803 54.840 0.105 0.000 0.822 73 L CB 2.163 44.282 42.059 0.100 0.000 1.310 73 L HN 0.009 nan 8.230 nan 0.000 0.409 74 K N 3.721 124.158 120.400 0.062 0.000 2.416 74 K HA 0.264 4.583 4.320 -0.000 0.000 0.283 74 K C -2.325 174.296 176.600 0.036 0.000 1.037 74 K CA -1.219 55.092 56.287 0.041 0.000 0.995 74 K CB 0.776 33.300 32.500 0.040 0.000 0.938 74 K HN 0.166 nan 8.250 nan 0.000 0.475 75 P HA -0.017 nan 4.420 nan 0.000 0.268 75 P C -0.972 176.343 177.300 0.025 0.000 1.204 75 P CA 0.497 63.610 63.100 0.023 0.000 0.768 75 P CB 0.472 32.180 31.700 0.014 0.000 0.842 76 D N 0.995 121.412 120.400 0.028 0.000 2.772 76 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 76 D C -0.586 175.731 176.300 0.029 0.000 1.143 76 D CA 0.562 54.578 54.000 0.027 0.000 0.700 76 D CB -1.618 39.196 40.800 0.022 0.000 1.076 76 D HN 0.241 nan 8.370 nan 0.000 0.430 77 D N -0.355 120.066 120.400 0.035 0.000 2.338 77 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 77 D C 1.347 177.669 176.300 0.037 0.000 1.237 77 D CA 0.626 54.649 54.000 0.038 0.000 0.883 77 D CB 0.697 41.527 40.800 0.050 0.000 1.087 77 D HN 0.246 nan 8.370 nan 0.000 0.485 78 S N 3.671 119.391 115.700 0.033 0.000 2.507 78 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 78 S C 1.502 176.125 174.600 0.038 0.000 0.988 78 S CA 0.414 58.634 58.200 0.033 0.000 0.944 78 S CB 0.072 63.289 63.200 0.029 0.000 0.762 78 S HN 0.478 nan 8.310 nan 0.000 0.526 79 R N 0.517 121.042 120.500 0.043 0.000 2.246 79 R HA 0.230 4.569 4.340 -0.000 0.000 0.199 79 R C -0.217 176.118 176.300 0.058 0.000 0.984 79 R CA 0.186 56.317 56.100 0.052 0.000 1.015 79 R CB -0.020 30.314 30.300 0.055 0.000 0.930 79 R HN 0.285 nan 8.270 nan 0.000 0.475 80 V N 2.178 122.120 119.914 0.046 0.000 2.427 80 V HA 0.046 4.165 4.120 -0.000 0.000 0.268 80 V C 1.395 177.483 176.094 -0.010 0.000 1.046 80 V CA 0.222 62.532 62.300 0.017 0.000 0.970 80 V CB 1.092 32.926 31.823 0.019 0.000 1.001 80 V HN 0.205 nan 8.190 nan 0.000 0.476 81 I N 3.436 123.969 120.570 -0.062 0.000 2.584 81 I HA 0.234 4.404 4.170 -0.000 0.000 0.255 81 I C 1.067 177.101 176.117 -0.139 0.000 1.145 81 I CA 1.035 62.270 61.300 -0.109 0.000 1.462 81 I CB 0.138 38.020 38.000 -0.197 0.000 1.102 81 I HN 0.709 nan 8.210 nan 0.000 0.433 82 A N 0.956 123.684 122.820 -0.154 0.000 2.589 82 A HA 0.700 5.019 4.320 -0.000 0.000 0.296 82 A C -1.363 176.242 177.584 0.036 0.000 1.062 82 A CA -0.510 51.518 52.037 -0.015 0.000 0.686 82 A CB 1.434 20.432 19.000 -0.003 0.000 1.282 82 A HN 0.203 nan 8.150 nan 0.000 0.404 83 Q N -0.026 119.857 119.800 0.139 0.000 2.386 83 Q HA 0.686 5.026 4.340 -0.000 0.000 0.274 83 Q C -0.668 175.449 176.000 0.195 0.000 1.011 83 Q CA -0.510 55.380 55.803 0.145 0.000 0.867 83 Q CB 1.590 30.372 28.738 0.074 0.000 1.409 83 Q HN 1.027 nan 8.270 nan 0.000 0.395 84 T N -1.190 113.505 114.554 0.236 0.000 2.923 84 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 84 T C 0.040 174.843 174.700 0.171 0.000 0.995 84 T CA -0.752 61.467 62.100 0.199 0.000 0.985 84 T CB 1.245 70.251 68.868 0.231 0.000 1.114 84 T HN 0.786 nan 8.240 nan 0.000 0.548 85 K N -0.023 120.464 120.400 0.145 0.000 2.102 85 K HA 0.559 4.879 4.320 -0.000 0.000 0.244 85 K C -0.535 176.168 176.600 0.173 0.000 1.021 85 K CA -1.037 55.330 56.287 0.134 0.000 0.913 85 K CB 0.401 32.961 32.500 0.099 0.000 1.062 85 K HN 0.440 nan 8.250 nan 0.000 0.485 86 L N 2.713 124.039 121.223 0.172 0.000 2.319 86 L HA 0.327 4.666 4.340 -0.000 0.000 0.280 86 L C -0.455 176.526 176.870 0.185 0.000 1.099 86 L CA -0.105 54.867 54.840 0.219 0.000 0.828 86 L CB 0.315 42.521 42.059 0.245 0.000 1.150 86 L HN 0.705 nan 8.230 nan 0.000 0.442 87 I N 1.658 122.355 120.570 0.212 0.000 2.846 87 I HA 0.951 5.121 4.170 -0.000 0.000 0.307 87 I C 0.202 176.421 176.117 0.171 0.000 1.053 87 I CA -0.675 60.730 61.300 0.175 0.000 1.050 87 I CB 1.934 40.048 38.000 0.190 0.000 1.239 87 I HN 0.597 nan 8.210 nan 0.000 0.439 88 G N 1.567 110.397 108.800 0.051 0.000 2.887 88 G HA2 0.514 4.474 3.960 -0.000 0.000 0.277 88 G HA3 0.514 4.474 3.960 -0.000 0.000 0.277 88 G C -0.584 174.081 174.900 -0.392 0.000 1.346 88 G CA -0.591 44.423 45.100 -0.144 0.000 1.058 88 G HN 0.932 nan 8.290 nan 0.000 0.535 89 S N -1.302 113.961 115.700 -0.727 0.000 2.558 89 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 89 S C 1.501 175.993 174.600 -0.179 0.000 1.292 89 S CA 0.777 58.638 58.200 -0.566 0.000 1.063 89 S CB 0.738 63.711 63.200 -0.378 0.000 0.831 89 S HN 2.512 nan 8.310 nan 0.000 0.499 90 G N 1.805 110.569 108.800 -0.059 0.000 2.245 90 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.264 90 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.264 90 G C -0.085 174.824 174.900 0.015 0.000 0.985 90 G CA 0.491 45.587 45.100 -0.007 0.000 0.625 90 G HN 0.833 nan 8.290 nan 0.000 0.536 91 E N 0.375 120.590 120.200 0.025 0.000 2.280 91 E HA 0.647 4.997 4.350 -0.000 0.000 0.261 91 E C 0.301 176.952 176.600 0.084 0.000 1.088 91 E CA -0.290 56.138 56.400 0.048 0.000 0.915 91 E CB 0.880 30.608 29.700 0.047 0.000 1.141 91 E HN 0.590 nan 8.360 nan 0.000 0.433 92 K N 0.401 120.844 120.400 0.071 0.000 2.575 92 K HA 0.608 4.928 4.320 -0.000 0.000 0.279 92 K C -1.809 174.825 176.600 0.058 0.000 0.969 92 K CA -0.875 55.454 56.287 0.070 0.000 0.868 92 K CB 2.145 34.670 32.500 0.041 0.000 1.457 92 K HN 0.370 nan 8.250 nan 0.000 0.426 93 D N -0.169 120.263 120.400 0.053 0.000 2.717 93 D HA 0.429 5.068 4.640 -0.000 0.000 0.223 93 D C -1.655 174.652 176.300 0.011 0.000 1.240 93 D CA -0.155 53.871 54.000 0.043 0.000 0.801 93 D CB 2.632 43.480 40.800 0.079 0.000 1.556 93 D HN 0.577 nan 8.370 nan 0.000 0.462 94 S N 0.386 116.081 115.700 -0.008 0.000 2.568 94 S HA 0.824 5.293 4.470 -0.000 0.000 0.293 94 S C -1.404 173.186 174.600 -0.017 0.000 1.089 94 S CA -0.756 57.412 58.200 -0.053 0.000 0.945 94 S CB 2.019 65.168 63.200 -0.084 0.000 1.077 94 S HN 0.413 nan 8.310 nan 0.000 0.485 95 V N 1.885 121.780 119.914 -0.032 0.000 2.808 95 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 95 V C -1.215 174.901 176.094 0.037 0.000 1.099 95 V CA -0.113 62.217 62.300 0.050 0.000 0.920 95 V CB 2.314 34.232 31.823 0.158 0.000 1.014 95 V HN 0.947 nan 8.190 nan 0.000 0.425 96 T N 7.208 121.799 114.554 0.061 0.000 2.856 96 T HA 0.797 5.146 4.350 -0.000 0.000 0.283 96 T C -0.924 173.871 174.700 0.158 0.000 1.008 96 T CA -0.163 61.940 62.100 0.005 0.000 0.997 96 T CB 1.212 70.039 68.868 -0.068 0.000 0.992 96 T HN 0.761 nan 8.240 nan 0.000 0.454 97 F N -0.743 119.242 119.950 0.058 0.000 2.613 97 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 97 F C -0.987 174.850 175.800 0.063 0.000 1.075 97 F CA -1.411 56.632 58.000 0.071 0.000 0.945 97 F CB 0.926 39.988 39.000 0.104 0.000 1.310 97 F HN 0.205 nan 8.300 nan 0.000 0.467 98 D N 1.928 122.471 120.400 0.239 0.000 2.343 98 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 98 D C 1.256 177.663 176.300 0.178 0.000 1.187 98 D CA -0.058 54.014 54.000 0.119 0.000 0.875 98 D CB 2.051 42.914 40.800 0.104 0.000 1.136 98 D HN 0.498 nan 8.370 nan 0.000 0.469 99 V N 2.573 122.508 119.914 0.036 0.000 2.688 99 V HA -0.251 3.869 4.120 -0.000 0.000 0.256 99 V C 2.319 178.454 176.094 0.068 0.000 1.084 99 V CA 2.051 64.379 62.300 0.047 0.000 1.103 99 V CB -0.623 31.182 31.823 -0.030 0.000 0.688 99 V HN 0.616 nan 8.190 nan 0.000 0.480 100 S N -0.575 115.163 115.700 0.064 0.000 2.469 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 100 S C 1.827 176.469 174.600 0.070 0.000 0.998 100 S CA 0.708 58.942 58.200 0.056 0.000 0.957 100 S CB -0.306 62.923 63.200 0.048 0.000 0.764 100 S HN 0.444 nan 8.310 nan 0.000 0.514 101 K N 1.160 121.617 120.400 0.095 0.000 2.365 101 K HA 0.225 4.544 4.320 -0.000 0.000 0.199 101 K C 0.422 177.047 176.600 0.042 0.000 1.045 101 K CA 0.225 56.561 56.287 0.081 0.000 0.962 101 K CB -0.538 32.017 32.500 0.092 0.000 0.759 101 K HN 0.504 nan 8.250 nan 0.000 0.469 102 L N 2.320 123.534 121.223 -0.014 0.000 2.295 102 L HA 0.179 4.519 4.340 -0.000 0.000 0.288 102 L C 0.484 177.415 176.870 0.102 0.000 1.079 102 L CA -0.329 54.432 54.840 -0.131 0.000 0.830 102 L CB 0.431 42.330 42.059 -0.266 0.000 1.200 102 L HN -0.108 nan 8.230 nan 0.000 0.438 103 K N 2.856 123.424 120.400 0.279 0.000 2.218 103 K HA 0.141 4.460 4.320 -0.000 0.000 0.276 103 K C 0.075 176.786 176.600 0.184 0.000 1.022 103 K CA -0.632 55.773 56.287 0.198 0.000 0.946 103 K CB 0.875 33.478 32.500 0.172 0.000 1.000 103 K HN 0.557 nan 8.250 nan 0.000 0.468 104 E N 2.201 122.463 120.200 0.104 0.000 2.414 104 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 104 E C 0.725 177.358 176.600 0.055 0.000 1.000 104 E CA 0.424 56.868 56.400 0.072 0.000 0.914 104 E CB 0.540 30.267 29.700 0.045 0.000 0.948 104 E HN 0.751 nan 8.360 nan 0.000 0.444 105 G N 1.670 110.487 108.800 0.029 0.000 2.205 105 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 105 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 105 G C 0.205 175.085 174.900 -0.034 0.000 0.980 105 G CA 0.369 45.466 45.100 -0.006 0.000 0.632 105 G HN 0.753 nan 8.290 nan 0.000 0.533 106 E N 0.842 121.024 120.200 -0.030 0.000 2.343 106 E HA 0.566 4.915 4.350 -0.000 0.000 0.269 106 E C -0.089 176.313 176.600 -0.330 0.000 1.047 106 E CA -0.610 55.692 56.400 -0.164 0.000 0.874 106 E CB 0.257 29.782 29.700 -0.293 0.000 1.033 106 E HN 0.450 nan 8.360 nan 0.000 0.409 107 H N 2.535 121.372 119.070 -0.389 0.000 2.517 107 H HA 0.316 4.872 4.556 -0.000 0.000 0.317 107 H C -0.984 174.068 175.328 -0.459 0.000 1.080 107 H CA -0.095 55.789 56.048 -0.274 0.000 1.301 107 H CB 0.310 29.981 29.762 -0.152 0.000 1.425 107 H HN 0.395 nan 8.280 nan 0.000 0.471 108 Y N 2.203 122.561 120.300 0.096 0.000 2.468 108 Y HA 0.508 5.058 4.550 -0.000 0.000 0.342 108 Y C -0.164 175.786 175.900 0.085 0.000 1.021 108 Y CA -0.931 57.214 58.100 0.074 0.000 1.079 108 Y CB 1.463 39.950 38.460 0.044 0.000 1.226 108 Y HN 0.382 nan 8.280 nan 0.000 0.460 109 M N 3.892 123.640 119.600 0.246 0.000 2.386 109 M HA 0.362 4.842 4.480 -0.000 0.000 0.293 109 M C -1.227 175.172 176.300 0.166 0.000 1.120 109 M CA -0.835 54.569 55.300 0.172 0.000 0.909 109 M CB 1.917 34.601 32.600 0.140 0.000 1.661 109 M HN 0.655 nan 8.290 nan 0.000 0.452 110 F N 1.769 121.700 119.950 -0.030 0.000 2.470 110 F HA 0.984 5.511 4.527 -0.000 0.000 0.329 110 F C -1.032 174.680 175.800 -0.145 0.000 1.072 110 F CA -0.958 56.723 58.000 -0.532 0.000 0.989 110 F CB 1.207 39.730 39.000 -0.794 0.000 1.193 110 F HN 0.527 nan 8.300 nan 0.000 0.481 111 F N 0.081 119.977 119.950 -0.090 0.000 2.807 111 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 111 F C -1.615 174.361 175.800 0.294 0.000 1.162 111 F CA -1.950 56.142 58.000 0.152 0.000 0.910 111 F CB 0.355 39.356 39.000 0.002 0.000 1.314 111 F HN 0.850 nan 8.300 nan 0.000 0.454 112 C N 1.551 121.180 119.300 0.549 0.000 2.319 112 C HA 0.653 5.113 4.460 -0.000 0.000 0.335 112 C C 1.350 176.584 174.990 0.405 0.000 1.274 112 C CA 0.599 59.874 59.018 0.427 0.000 1.806 112 C CB 0.612 28.535 27.740 0.305 0.000 2.329 112 C HN 1.056 nan 8.230 nan 0.000 0.524 113 T N 2.126 116.884 114.554 0.341 0.000 3.122 113 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 113 T C 0.218 174.939 174.700 0.035 0.000 1.067 113 T CA -0.200 62.046 62.100 0.244 0.000 0.966 113 T CB -0.395 68.631 68.868 0.263 0.000 1.002 113 T HN 0.630 nan 8.240 nan 0.000 0.542 114 F N 3.624 123.466 119.950 -0.179 0.000 2.572 114 F HA 0.328 4.855 4.527 -0.000 0.000 0.370 114 F C -2.285 173.129 175.800 -0.643 0.000 1.103 114 F CA -2.440 55.169 58.000 -0.652 0.000 1.286 114 F CB 0.388 38.895 39.000 -0.821 0.000 1.105 114 F HN -0.035 nan 8.300 nan 0.000 0.583 115 P HA 0.041 nan 4.420 nan 0.000 0.255 115 P C 0.471 177.692 177.300 -0.131 0.000 1.161 115 P CA 1.976 64.759 63.100 -0.528 0.000 0.768 115 P CB -0.028 31.273 31.700 -0.665 0.000 0.746 116 G N 2.533 111.318 108.800 -0.025 0.000 2.267 116 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 116 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 116 G C 1.148 176.174 174.900 0.211 0.000 0.998 116 G CA 0.357 45.512 45.100 0.091 0.000 0.620 116 G HN 0.651 nan 8.290 nan 0.000 0.529 117 H N 1.131 120.252 119.070 0.085 0.000 2.421 117 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 117 H C 2.950 178.288 175.328 0.016 0.000 1.087 117 H CA 1.503 57.588 56.048 0.061 0.000 1.330 117 H CB 0.056 29.889 29.762 0.117 0.000 1.388 117 H HN 0.676 nan 8.280 nan 0.000 0.526 118 S N 0.887 116.682 115.700 0.159 0.000 2.493 118 S HA -0.114 4.356 4.470 -0.000 0.000 0.243 118 S C 2.264 176.873 174.600 0.014 0.000 0.991 118 S CA 0.605 58.853 58.200 0.080 0.000 0.957 118 S CB -0.192 63.012 63.200 0.006 0.000 0.756 118 S HN 0.448 nan 8.310 nan 0.000 0.521 119 A N 0.787 123.615 122.820 0.014 0.000 1.972 119 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 119 A C 2.073 179.648 177.584 -0.016 0.000 1.169 119 A CA 1.361 53.393 52.037 -0.010 0.000 0.635 119 A CB -0.355 18.644 19.000 -0.002 0.000 0.810 119 A HN 0.518 nan 8.150 nan 0.000 0.446 120 L N -2.156 119.055 121.223 -0.020 0.000 2.624 120 L HA 0.353 4.692 4.340 -0.000 0.000 0.222 120 L C 0.928 177.783 176.870 -0.026 0.000 1.046 120 L CA 0.618 55.437 54.840 -0.035 0.000 0.872 120 L CB -0.148 41.869 42.059 -0.069 0.000 1.190 120 L HN 0.251 nan 8.230 nan 0.000 0.487 121 M N 2.247 121.812 119.600 -0.058 0.000 3.213 121 M HA 0.223 4.702 4.480 -0.000 0.000 0.275 121 M C -0.402 176.030 176.300 0.220 0.000 1.424 121 M CA 0.300 55.557 55.300 -0.071 0.000 1.561 121 M CB -0.461 31.830 32.600 -0.515 0.000 1.109 121 M HN 0.054 nan 8.290 nan 0.000 0.552 122 K N 0.548 121.051 120.400 0.171 0.000 2.579 122 K HA 0.916 5.236 4.320 -0.000 0.000 0.284 122 K C -1.102 175.249 176.600 -0.414 0.000 0.990 122 K CA -0.959 55.285 56.287 -0.072 0.000 0.880 122 K CB 2.235 34.709 32.500 -0.043 0.000 1.488 122 K HN 0.427 nan 8.250 nan 0.000 0.425 123 G N 0.285 108.521 108.800 -0.940 0.000 2.506 123 G HA2 0.437 4.397 3.960 -0.000 0.000 0.292 123 G HA3 0.437 4.397 3.960 -0.000 0.000 0.292 123 G C -1.184 173.410 174.900 -0.510 0.000 1.425 123 G CA -0.445 44.190 45.100 -0.775 0.000 0.788 123 G HN 0.820 nan 8.290 nan 0.000 0.490 124 T N -1.876 112.656 114.554 -0.038 0.000 2.918 124 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 124 T C -0.266 174.636 174.700 0.335 0.000 1.001 124 T CA -0.617 61.562 62.100 0.131 0.000 1.041 124 T CB 1.806 70.743 68.868 0.115 0.000 1.028 124 T HN 1.111 nan 8.240 nan 0.000 0.511 125 L N 2.258 123.662 121.223 0.302 0.000 2.446 125 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 125 L C -0.391 176.583 176.870 0.174 0.000 0.975 125 L CA -0.360 54.640 54.840 0.266 0.000 0.848 125 L CB 1.821 44.062 42.059 0.302 0.000 1.225 125 L HN 1.139 nan 8.230 nan 0.000 0.410 126 T N 2.435 117.044 114.554 0.091 0.000 2.863 126 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 126 T C -0.736 173.960 174.700 -0.006 0.000 1.009 126 T CA -0.704 61.433 62.100 0.063 0.000 0.989 126 T CB 1.617 70.511 68.868 0.044 0.000 1.004 126 T HN 0.464 nan 8.240 nan 0.000 0.455 127 L N 3.615 124.839 121.223 0.001 0.000 2.315 127 L HA 0.561 4.900 4.340 -0.000 0.000 0.283 127 L C 0.242 177.101 176.870 -0.018 0.000 1.089 127 L CA 0.328 55.148 54.840 -0.033 0.000 0.833 127 L CB 0.032 42.084 42.059 -0.011 0.000 1.170 127 L HN 0.724 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.382 120.400 -0.029 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 128 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543