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 3fq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL FKGTLTLK 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 E N -0.828 119.386 120.200 0.025 0.000 2.383 2 E HA 0.451 4.802 4.350 0.003 0.000 0.264 2 E C -0.320 176.311 176.600 0.051 0.000 1.050 2 E CA 0.365 56.771 56.400 0.010 0.000 0.896 2 E CB 0.625 30.335 29.700 0.016 0.000 0.982 2 E HN 0.604 nan 8.360 nan 0.000 0.424 3 c N 2.477 121.056 118.600 -0.035 0.000 2.913 3 c HA 0.478 5.050 4.570 0.003 0.000 0.246 3 c C -0.205 173.473 174.090 -0.686 0.000 1.857 3 c CA -0.430 55.858 56.329 -0.067 0.000 1.690 3 c CB -0.882 41.590 42.510 -0.063 0.000 3.235 3 c HN 0.438 nan 8.230 nan 0.000 0.475 4 S N -0.135 115.165 115.700 -0.667 0.000 2.564 4 S HA 0.826 5.298 4.470 0.003 0.000 0.274 4 S C -1.433 172.853 174.600 -0.524 0.000 1.124 4 S CA -0.347 57.378 58.200 -0.791 0.000 0.869 4 S CB 2.021 64.980 63.200 -0.401 0.000 1.105 4 S HN 0.258 nan 8.310 nan 0.000 0.472 5 V N 2.357 121.997 119.914 -0.458 0.000 2.888 5 V HA 0.564 4.686 4.120 0.003 0.000 0.309 5 V C -1.884 174.090 176.094 -0.200 0.000 1.114 5 V CA -0.729 61.467 62.300 -0.174 0.000 0.940 5 V CB 2.260 34.099 31.823 0.027 0.000 1.021 5 V HN 0.897 nan 8.190 nan 0.000 0.426 6 D N 5.853 126.180 120.400 -0.122 0.000 2.198 6 D HA 0.563 5.205 4.640 0.003 0.000 0.245 6 D C -0.554 175.704 176.300 -0.070 0.000 1.079 6 D CA 0.058 53.992 54.000 -0.109 0.000 0.854 6 D CB 1.553 42.307 40.800 -0.077 0.000 1.148 6 D HN 0.341 nan 8.370 nan 0.000 0.456 7 I N 2.625 123.147 120.570 -0.079 0.000 2.466 7 I HA 0.209 4.381 4.170 0.003 0.000 0.289 7 I C -0.104 175.997 176.117 -0.028 0.000 1.026 7 I CA -0.799 60.502 61.300 0.003 0.000 1.078 7 I CB 1.735 39.754 38.000 0.031 0.000 1.249 7 I HN 0.362 nan 8.210 nan 0.000 0.429 8 Q N 4.880 124.645 119.800 -0.059 0.000 2.394 8 Q HA 0.821 5.163 4.340 0.003 0.000 0.273 8 Q C -1.117 174.496 176.000 -0.645 0.000 1.089 8 Q CA -0.882 54.783 55.803 -0.230 0.000 0.812 8 Q CB 3.310 31.949 28.738 -0.164 0.000 1.353 8 Q HN 0.713 nan 8.270 nan 0.000 0.438 9 G N 2.015 110.146 108.800 -1.115 0.000 2.617 9 G HA2 0.466 4.428 3.960 0.003 0.000 0.306 9 G HA3 0.466 4.428 3.960 0.003 0.000 0.306 9 G C -0.835 173.434 174.900 -1.051 0.000 1.360 9 G CA -0.674 43.113 45.100 -2.189 0.000 0.983 9 G HN 0.789 nan 8.290 nan 0.000 0.496 10 N N 0.097 118.380 118.700 -0.694 0.000 2.566 10 N HA 0.257 4.999 4.740 0.003 0.000 0.299 10 N C 0.270 175.712 175.510 -0.113 0.000 1.277 10 N CA -0.832 52.044 53.050 -0.290 0.000 0.965 10 N CB 0.759 39.151 38.487 -0.158 0.000 1.142 10 N HN 0.203 nan 8.380 nan 0.000 0.596 11 D N -1.123 119.289 120.400 0.020 0.000 2.350 11 D HA -0.084 4.558 4.640 0.003 0.000 0.216 11 D C 0.408 176.720 176.300 0.019 0.000 0.968 11 D CA 1.121 55.157 54.000 0.060 0.000 0.894 11 D CB -0.053 40.781 40.800 0.057 0.000 0.909 11 D HN 0.525 nan 8.370 nan 0.000 0.520 12 Q N -0.585 119.208 119.800 -0.011 0.000 2.246 12 Q HA 0.197 4.539 4.340 0.003 0.000 0.202 12 Q C 0.320 176.319 176.000 -0.002 0.000 0.883 12 Q CA -0.143 55.658 55.803 -0.003 0.000 0.952 12 Q CB 0.275 29.011 28.738 -0.002 0.000 1.078 12 Q HN -0.050 nan 8.270 nan 0.000 0.493 13 M N -0.507 119.085 119.600 -0.013 0.000 2.682 13 M HA -0.269 4.213 4.480 0.003 0.000 0.196 13 M C -1.019 175.382 176.300 0.168 0.000 0.542 13 M CA 1.105 56.438 55.300 0.056 0.000 0.593 13 M CB -2.502 30.107 32.600 0.014 0.000 2.183 13 M HN 0.324 nan 8.290 nan 0.000 0.663 14 Q N -0.470 119.348 119.800 0.030 0.000 2.278 14 Q HA 0.735 5.077 4.340 0.003 0.000 0.257 14 Q C -0.597 175.407 176.000 0.007 0.000 0.928 14 Q CA -0.017 55.833 55.803 0.079 0.000 0.932 14 Q CB 1.155 29.896 28.738 0.006 0.000 1.221 14 Q HN 0.310 nan 8.270 nan 0.000 0.434 15 F N 0.898 120.836 119.950 -0.021 0.000 2.593 15 F HA 0.239 4.768 4.527 0.003 0.000 0.320 15 F C 1.318 177.163 175.800 0.075 0.000 1.060 15 F CA -1.003 56.988 58.000 -0.015 0.000 0.940 15 F CB 1.252 40.286 39.000 0.058 0.000 1.268 15 F HN 0.569 nan 8.300 nan 0.000 0.475 16 N N -0.377 118.471 118.700 0.246 0.000 2.331 16 N HA -0.056 4.685 4.740 0.003 0.000 0.180 16 N C 0.176 175.821 175.510 0.225 0.000 1.019 16 N CA 0.857 54.014 53.050 0.178 0.000 0.881 16 N CB 0.101 38.648 38.487 0.099 0.000 0.972 16 N HN 0.547 nan 8.380 nan 0.000 0.435 17 T N -0.102 114.654 114.554 0.337 0.000 2.923 17 T HA 0.303 4.655 4.350 0.003 0.000 0.311 17 T C -1.017 173.951 174.700 0.447 0.000 1.183 17 T CA -0.775 61.518 62.100 0.322 0.000 1.020 17 T CB 1.053 70.077 68.868 0.260 0.000 1.165 17 T HN 0.303 nan 8.240 nan 0.000 0.482 18 N N 2.048 120.933 118.700 0.308 0.000 2.204 18 N HA 0.485 5.227 4.740 0.003 0.000 0.219 18 N C -0.456 175.183 175.510 0.215 0.000 1.151 18 N CA -0.260 52.914 53.050 0.206 0.000 0.867 18 N CB 0.892 39.400 38.487 0.036 0.000 1.043 18 N HN 0.687 nan 8.380 nan 0.000 0.516 19 A N 0.337 123.368 122.820 0.352 0.000 2.465 19 A HA 0.658 4.980 4.320 0.003 0.000 0.292 19 A C -1.469 176.304 177.584 0.314 0.000 1.041 19 A CA -0.658 51.555 52.037 0.294 0.000 0.718 19 A CB 0.852 19.944 19.000 0.154 0.000 1.266 19 A HN 0.194 nan 8.150 nan 0.000 0.403 20 I N 1.730 122.501 120.570 0.335 0.000 2.498 20 I HA 0.462 4.634 4.170 0.003 0.000 0.290 20 I C -0.274 175.913 176.117 0.117 0.000 1.032 20 I CA -0.415 61.011 61.300 0.209 0.000 1.073 20 I CB 2.677 40.791 38.000 0.189 0.000 1.251 20 I HN 0.575 nan 8.210 nan 0.000 0.426 21 T N 5.295 119.882 114.554 0.055 0.000 2.797 21 T HA 0.439 4.791 4.350 0.003 0.000 0.279 21 T C -0.327 174.296 174.700 -0.127 0.000 0.991 21 T CA -0.451 61.648 62.100 -0.002 0.000 0.979 21 T CB 1.776 70.664 68.868 0.034 0.000 0.943 21 T HN 0.161 nan 8.240 nan 0.000 0.444 22 V N 4.007 123.782 119.914 -0.231 0.000 2.328 22 V HA 0.223 4.345 4.120 0.003 0.000 0.278 22 V C 0.484 176.506 176.094 -0.119 0.000 1.021 22 V CA -0.951 61.112 62.300 -0.395 0.000 0.838 22 V CB 1.294 32.762 31.823 -0.592 0.000 0.999 22 V HN 0.860 nan 8.190 nan 0.000 0.447 23 D N 4.863 125.249 120.400 -0.025 0.000 2.458 23 D HA -0.002 4.640 4.640 0.003 0.000 0.243 23 D C 1.359 177.662 176.300 0.005 0.000 1.146 23 D CA -0.148 53.858 54.000 0.010 0.000 0.877 23 D CB 1.116 41.939 40.800 0.038 0.000 1.176 23 D HN 0.718 nan 8.370 nan 0.000 0.461 24 K N 1.143 121.548 120.400 0.008 0.000 2.442 24 K HA -0.138 4.184 4.320 0.003 0.000 0.199 24 K C 1.239 177.848 176.600 0.015 0.000 1.044 24 K CA 1.083 57.377 56.287 0.012 0.000 0.941 24 K CB -0.104 32.407 32.500 0.018 0.000 0.759 24 K HN 0.244 nan 8.250 nan 0.000 0.472 25 S N -0.092 115.618 115.700 0.016 0.000 2.575 25 S HA 0.107 4.578 4.470 0.003 0.000 0.215 25 S C 0.746 175.354 174.600 0.013 0.000 0.966 25 S CA -0.610 57.598 58.200 0.014 0.000 0.911 25 S CB -0.405 62.803 63.200 0.013 0.000 0.780 25 S HN 0.295 nan 8.310 nan 0.000 0.514 26 c N 3.365 121.977 118.600 0.021 0.000 2.637 26 c HA 0.385 4.956 4.570 0.003 0.000 0.418 26 c C 1.749 175.841 174.090 0.003 0.000 1.319 26 c CA -0.624 55.717 56.329 0.021 0.000 1.949 26 c CB 0.548 43.099 42.510 0.069 0.000 2.639 26 c HN 0.463 nan 8.230 nan 0.000 0.594 27 K N 1.477 121.870 120.400 -0.011 0.000 2.166 27 K HA 0.015 4.337 4.320 0.003 0.000 0.201 27 K C 0.792 177.369 176.600 -0.038 0.000 1.052 27 K CA 0.887 57.165 56.287 -0.015 0.000 0.969 27 K CB 0.008 32.500 32.500 -0.012 0.000 0.761 27 K HN 0.882 nan 8.250 nan 0.000 0.459 28 Q N -0.971 118.786 119.800 -0.072 0.000 2.399 28 Q HA 0.567 4.909 4.340 0.003 0.000 0.276 28 Q C -1.285 174.604 176.000 -0.186 0.000 1.098 28 Q CA -0.927 54.788 55.803 -0.148 0.000 0.827 28 Q CB 1.876 30.532 28.738 -0.137 0.000 1.386 28 Q HN -0.079 nan 8.270 nan 0.000 0.443 29 F N 0.396 119.971 119.950 -0.625 0.000 2.569 29 F HA 0.528 5.057 4.527 0.003 0.000 0.312 29 F C -1.384 174.037 175.800 -0.632 0.000 1.109 29 F CA -0.253 57.360 58.000 -0.645 0.000 0.919 29 F CB 2.640 41.162 39.000 -0.797 0.000 1.211 29 F HN 0.644 nan 8.300 nan 0.000 0.446 30 T N 5.094 119.037 114.554 -1.019 0.000 2.829 30 T HA 0.642 4.994 4.350 0.003 0.000 0.280 30 T C -1.156 173.114 174.700 -0.717 0.000 0.999 30 T CA -0.600 61.112 62.100 -0.647 0.000 0.983 30 T CB 1.751 70.337 68.868 -0.470 0.000 0.968 30 T HN 0.340 nan 8.240 nan 0.000 0.446 31 V N 4.200 123.837 119.914 -0.461 0.000 2.448 31 V HA 0.437 4.559 4.120 0.003 0.000 0.295 31 V C -0.439 175.432 176.094 -0.372 0.000 1.025 31 V CA -1.035 60.942 62.300 -0.539 0.000 0.859 31 V CB 1.658 32.869 31.823 -1.020 0.000 0.988 31 V HN 0.788 nan 8.190 nan 0.000 0.431 32 N N 4.406 122.928 118.700 -0.298 0.000 2.501 32 N HA 0.413 5.155 4.740 0.003 0.000 0.245 32 N C -0.906 174.515 175.510 -0.148 0.000 0.974 32 N CA -0.442 52.496 53.050 -0.187 0.000 0.941 32 N CB 2.223 40.613 38.487 -0.161 0.000 1.122 32 N HN 0.461 nan 8.380 nan 0.000 0.507 33 L N 2.206 123.373 121.223 -0.092 0.000 2.312 33 L HA 0.457 4.799 4.340 0.003 0.000 0.281 33 L C 0.240 177.107 176.870 -0.005 0.000 1.070 33 L CA -0.066 54.757 54.840 -0.028 0.000 0.805 33 L CB 0.975 43.075 42.059 0.068 0.000 1.174 33 L HN 0.566 nan 8.230 nan 0.000 0.434 34 S N 2.636 118.328 115.700 -0.014 0.000 2.667 34 S HA 0.578 5.050 4.470 0.003 0.000 0.292 34 S C -0.952 173.659 174.600 0.018 0.000 1.126 34 S CA -0.683 57.521 58.200 0.006 0.000 0.881 34 S CB 1.645 64.832 63.200 -0.022 0.000 1.132 34 S HN 0.733 nan 8.310 nan 0.000 0.492 35 H N 1.352 120.383 119.070 -0.066 0.000 2.761 35 H HA 0.496 5.054 4.556 0.003 0.000 0.263 35 H C -3.181 172.095 175.328 -0.087 0.000 1.292 35 H CA -1.863 54.140 56.048 -0.075 0.000 1.540 35 H CB 0.899 30.627 29.762 -0.058 0.000 1.569 35 H HN 0.396 nan 8.280 nan 0.000 0.510 36 P HA 0.394 nan 4.420 nan 0.000 0.270 36 P C 0.321 177.696 177.300 0.126 0.000 1.223 36 P CA 0.735 63.867 63.100 0.054 0.000 0.785 36 P CB 0.998 32.684 31.700 -0.023 0.000 0.923 37 G N 1.283 110.118 108.800 0.058 0.000 2.343 37 G HA2 -0.083 3.879 3.960 0.003 0.000 0.465 37 G HA3 -0.083 3.879 3.960 0.003 0.000 0.465 37 G C -0.363 174.534 174.900 -0.004 0.000 1.282 37 G CA -0.421 44.714 45.100 0.059 0.000 0.996 37 G HN 0.494 nan 8.290 nan 0.000 0.521 38 N N -1.066 117.622 118.700 -0.020 0.000 2.145 38 N HA 0.264 5.006 4.740 0.003 0.000 0.219 38 N C 0.348 175.813 175.510 -0.074 0.000 1.266 38 N CA -0.343 52.678 53.050 -0.049 0.000 0.902 38 N CB 0.999 39.471 38.487 -0.025 0.000 1.078 38 N HN 0.390 nan 8.380 nan 0.000 0.513 39 L N 2.518 123.692 121.223 -0.081 0.000 2.371 39 L HA 0.421 4.763 4.340 0.003 0.000 0.272 39 L C -2.061 174.696 176.870 -0.189 0.000 1.124 39 L CA -1.844 52.939 54.840 -0.094 0.000 0.816 39 L CB 0.489 42.522 42.059 -0.043 0.000 1.129 39 L HN -0.117 nan 8.230 nan 0.000 0.448 40 P HA 0.073 nan 4.420 nan 0.000 0.274 40 P C -0.146 177.077 177.300 -0.128 0.000 1.256 40 P CA -0.671 62.351 63.100 -0.129 0.000 0.795 40 P CB 0.517 32.185 31.700 -0.052 0.000 1.038 41 K N 1.626 121.968 120.400 -0.097 0.000 2.281 41 K HA -0.182 4.140 4.320 0.003 0.000 0.203 41 K C 1.056 177.725 176.600 0.116 0.000 1.046 41 K CA 1.707 57.974 56.287 -0.034 0.000 0.938 41 K CB -0.655 31.869 32.500 0.041 0.000 0.737 41 K HN 0.345 nan 8.250 nan 0.000 0.458 42 N N 1.231 120.021 118.700 0.150 0.000 2.354 42 N HA -0.090 4.652 4.740 0.003 0.000 0.179 42 N C 1.602 177.335 175.510 0.372 0.000 1.021 42 N CA 1.011 54.234 53.050 0.290 0.000 0.887 42 N CB -0.190 38.398 38.487 0.169 0.000 0.974 42 N HN 0.158 nan 8.380 nan 0.000 0.437 43 V N -0.257 119.766 119.914 0.181 0.000 2.795 43 V HA 0.185 4.307 4.120 0.003 0.000 0.243 43 V C 1.059 177.144 176.094 -0.014 0.000 1.069 43 V CA 0.946 63.347 62.300 0.168 0.000 1.089 43 V CB -0.245 31.625 31.823 0.078 0.000 0.756 43 V HN 0.272 nan 8.190 nan 0.000 0.471 44 M N 0.679 120.098 119.600 -0.301 0.000 4.145 44 M HA 0.501 4.983 4.480 0.003 0.000 0.493 44 M C 0.130 176.080 176.300 -0.584 0.000 1.957 44 M CA -0.305 54.744 55.300 -0.419 0.000 0.584 44 M CB 0.334 32.873 32.600 -0.103 0.000 1.446 44 M HN 0.144 nan 8.290 nan 0.000 0.557 45 G N 0.510 108.758 108.800 -0.920 0.000 2.527 45 G HA2 0.476 4.438 3.960 0.003 0.000 0.248 45 G HA3 0.476 4.438 3.960 0.003 0.000 0.248 45 G C -0.860 173.877 174.900 -0.272 0.000 1.231 45 G CA -0.116 44.746 45.100 -0.397 0.000 0.838 45 G HN 0.604 nan 8.290 nan 0.000 0.570 46 H N 0.302 119.499 119.070 0.213 0.000 2.768 46 H HA 0.390 4.948 4.556 0.004 0.000 0.371 46 H C -0.251 175.259 175.328 0.304 0.000 1.151 46 H CA -0.866 55.352 56.048 0.283 0.000 1.165 46 H CB 2.268 32.173 29.762 0.237 0.000 1.722 46 H HN 0.672 nan 8.280 nan 0.000 0.543 47 N N 0.245 119.235 118.700 0.483 0.000 2.469 47 N HA 0.240 4.982 4.740 0.003 0.000 0.286 47 N C -1.455 174.350 175.510 0.492 0.000 1.275 47 N CA -0.973 52.334 53.050 0.428 0.000 0.790 47 N CB 1.743 40.454 38.487 0.373 0.000 1.446 47 N HN 0.640 nan 8.380 nan 0.000 0.501 48 W N 0.907 122.363 121.300 0.259 0.000 2.471 48 W HA 0.695 5.356 4.660 0.002 0.000 0.318 48 W C -1.849 174.734 176.519 0.106 0.000 1.034 48 W CA -0.550 56.947 57.345 0.254 0.000 1.224 48 W CB 1.076 30.664 29.460 0.214 0.000 1.335 48 W HN 0.331 nan 8.180 nan 0.000 0.452 49 V N 7.627 127.203 119.914 -0.565 0.000 2.709 49 V HA 0.487 4.609 4.120 0.003 0.000 0.308 49 V C -1.109 174.217 176.094 -1.281 0.000 1.062 49 V CA -1.025 60.855 62.300 -0.699 0.000 0.901 49 V CB 1.567 33.024 31.823 -0.611 0.000 1.003 49 V HN 0.421 nan 8.190 nan 0.000 0.425 50 L N 4.771 125.471 121.223 -0.872 0.000 2.341 50 L HA 0.941 5.283 4.340 0.003 0.000 0.278 50 L C -0.048 176.654 176.870 -0.280 0.000 1.005 50 L CA 0.460 54.876 54.840 -0.707 0.000 0.818 50 L CB 1.883 43.548 42.059 -0.657 0.000 1.259 50 L HN 0.921 nan 8.230 nan 0.000 0.418 51 S N 0.967 116.665 115.700 -0.005 0.000 2.656 51 S HA 0.662 5.134 4.470 0.003 0.000 0.273 51 S C -0.347 174.402 174.600 0.248 0.000 1.168 51 S CA -0.206 58.084 58.200 0.149 0.000 0.817 51 S CB 0.904 64.238 63.200 0.222 0.000 1.146 51 S HN 0.948 nan 8.310 nan 0.000 0.475 52 T N -0.805 113.862 114.554 0.190 0.000 2.908 52 T HA 0.424 4.776 4.350 0.003 0.000 0.325 52 T C 1.741 176.425 174.700 -0.027 0.000 1.092 52 T CA -0.050 62.040 62.100 -0.016 0.000 1.125 52 T CB 0.020 68.825 68.868 -0.104 0.000 1.016 52 T HN 1.499 nan 8.240 nan 0.000 0.550 53 A N 2.514 125.270 122.820 -0.106 0.000 1.927 53 A HA 0.008 4.330 4.320 0.003 0.000 0.220 53 A C 2.689 180.206 177.584 -0.112 0.000 1.185 53 A CA 2.227 54.201 52.037 -0.104 0.000 0.639 53 A CB -1.550 17.376 19.000 -0.124 0.000 0.820 53 A HN 1.411 nan 8.150 nan 0.000 0.451 54 A N -1.269 121.490 122.820 -0.101 0.000 2.066 54 A HA -0.057 4.265 4.320 0.003 0.000 0.218 54 A C 1.606 179.141 177.584 -0.082 0.000 1.157 54 A CA 1.667 53.650 52.037 -0.090 0.000 0.670 54 A CB -0.273 18.680 19.000 -0.078 0.000 0.804 54 A HN 0.435 nan 8.150 nan 0.000 0.453 55 D N -1.366 118.996 120.400 -0.064 0.000 2.367 55 D HA 0.032 4.674 4.640 0.003 0.000 0.207 55 D C 1.743 177.993 176.300 -0.084 0.000 1.034 55 D CA 0.409 54.383 54.000 -0.043 0.000 0.861 55 D CB -0.079 40.727 40.800 0.009 0.000 0.943 55 D HN 0.526 nan 8.370 nan 0.000 0.515 56 M N 0.433 119.935 119.600 -0.163 0.000 2.082 56 M HA -0.283 4.199 4.480 0.003 0.000 0.258 56 M C 2.127 178.151 176.300 -0.460 0.000 1.069 56 M CA 1.673 56.703 55.300 -0.448 0.000 1.102 56 M CB 0.005 32.214 32.600 -0.652 0.000 1.336 56 M HN -0.115 nan 8.290 nan 0.000 0.404 57 Q N -0.404 119.218 119.800 -0.297 0.000 2.045 57 Q HA -0.191 4.151 4.340 0.003 0.000 0.206 57 Q C 1.921 177.825 176.000 -0.160 0.000 0.991 57 Q CA 2.322 57.992 55.803 -0.223 0.000 0.851 57 Q CB -0.537 28.108 28.738 -0.154 0.000 0.911 57 Q HN 0.738 nan 8.270 nan 0.000 0.418 58 G N -0.325 108.406 108.800 -0.115 0.000 2.404 58 G HA2 -0.215 3.747 3.960 0.003 0.000 0.215 58 G HA3 -0.215 3.747 3.960 0.003 0.000 0.215 58 G C 1.448 176.320 174.900 -0.046 0.000 1.174 58 G CA 0.989 46.049 45.100 -0.067 0.000 0.780 58 G HN 0.312 nan 8.290 nan 0.000 0.537 59 V N 0.707 120.600 119.914 -0.034 0.000 2.252 59 V HA -0.232 3.890 4.120 0.003 0.000 0.249 59 V C 3.035 179.152 176.094 0.037 0.000 1.056 59 V CA 1.767 64.089 62.300 0.037 0.000 1.022 59 V CB -0.792 31.128 31.823 0.161 0.000 0.641 59 V HN 0.239 nan 8.190 nan 0.000 0.445 60 V N -0.218 119.663 119.914 -0.054 0.000 2.255 60 V HA -0.305 3.817 4.120 0.003 0.000 0.247 60 V C 2.564 178.646 176.094 -0.021 0.000 1.051 60 V CA 2.795 65.068 62.300 -0.045 0.000 1.018 60 V CB -0.997 30.715 31.823 -0.185 0.000 0.641 60 V HN 0.632 nan 8.190 nan 0.000 0.445 61 T N -0.691 113.835 114.554 -0.047 0.000 2.737 61 T HA -0.164 4.188 4.350 0.003 0.000 0.265 61 T C 1.689 176.383 174.700 -0.009 0.000 1.038 61 T CA 1.581 63.661 62.100 -0.034 0.000 1.144 61 T CB -0.367 68.473 68.868 -0.047 0.000 0.866 61 T HN 0.453 nan 8.240 nan 0.000 0.434 62 D N 0.798 121.195 120.400 -0.005 0.000 2.178 62 D HA -0.009 4.633 4.640 0.003 0.000 0.202 62 D C 2.320 178.637 176.300 0.028 0.000 0.974 62 D CA 1.019 55.022 54.000 0.006 0.000 0.841 62 D CB -0.655 40.146 40.800 0.002 0.000 0.953 62 D HN 0.466 nan 8.370 nan 0.000 0.478 63 G N 1.036 109.866 108.800 0.049 0.000 2.421 63 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 63 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 63 G C 1.612 176.608 174.900 0.160 0.000 1.171 63 G CA 0.843 46.003 45.100 0.100 0.000 0.775 63 G HN 0.231 nan 8.290 nan 0.000 0.543 64 M N 0.951 120.617 119.600 0.110 0.000 2.108 64 M HA -0.003 4.479 4.480 0.003 0.000 0.261 64 M C 2.757 179.135 176.300 0.130 0.000 1.066 64 M CA 1.944 57.312 55.300 0.114 0.000 1.107 64 M CB -0.138 32.448 32.600 -0.024 0.000 1.356 64 M HN 0.262 nan 8.290 nan 0.000 0.406 65 A N -0.545 122.309 122.820 0.057 0.000 1.978 65 A HA -0.161 4.161 4.320 0.003 0.000 0.220 65 A C 2.073 179.666 177.584 0.016 0.000 1.170 65 A CA 2.267 54.321 52.037 0.028 0.000 0.636 65 A CB -0.887 18.118 19.000 0.008 0.000 0.810 65 A HN 0.648 nan 8.150 nan 0.000 0.448 66 S N -1.251 114.456 115.700 0.013 0.000 2.496 66 S HA 0.397 4.869 4.470 0.003 0.000 0.224 66 S C 1.157 175.676 174.600 -0.134 0.000 0.996 66 S CA 0.658 58.832 58.200 -0.044 0.000 0.927 66 S CB -0.490 62.688 63.200 -0.037 0.000 0.774 66 S HN 1.721 nan 8.310 nan 0.000 0.524 67 G N 1.255 109.937 108.800 -0.197 0.000 2.796 67 G HA2 -0.177 3.785 3.960 0.003 0.000 0.571 67 G HA3 -0.177 3.785 3.960 0.003 0.000 0.571 67 G C 0.179 174.462 174.900 -1.028 0.000 1.370 67 G CA -0.210 44.601 45.100 -0.481 0.000 0.856 67 G HN 0.347 nan 8.290 nan 0.000 0.538 68 L N -0.376 120.306 121.223 -0.902 0.000 2.046 68 L HA 0.065 4.407 4.340 0.003 0.000 0.208 68 L C 2.280 178.943 176.870 -0.344 0.000 1.077 68 L CA 3.110 57.533 54.840 -0.695 0.000 0.747 68 L CB -0.576 41.377 42.059 -0.176 0.000 0.896 68 L HN 0.600 nan 8.230 nan 0.000 0.432 69 D N -0.344 119.921 120.400 -0.225 0.000 2.310 69 D HA -0.100 4.542 4.640 0.003 0.000 0.212 69 D C 1.394 177.629 176.300 -0.108 0.000 0.965 69 D CA 0.731 54.660 54.000 -0.119 0.000 0.879 69 D CB -0.044 40.707 40.800 -0.081 0.000 0.921 69 D HN 0.350 nan 8.370 nan 0.000 0.510 70 K N 0.615 120.915 120.400 -0.166 0.000 2.410 70 K HA 0.035 4.357 4.320 0.003 0.000 0.200 70 K C -0.231 176.318 176.600 -0.086 0.000 1.023 70 K CA -0.204 56.018 56.287 -0.108 0.000 1.149 70 K CB 0.507 32.948 32.500 -0.099 0.000 0.859 70 K HN -0.142 nan 8.250 nan 0.000 0.514 71 D N 0.403 120.737 120.400 -0.111 0.000 2.837 71 D HA -0.213 4.429 4.640 0.003 0.000 0.230 71 D C -0.856 175.510 176.300 0.111 0.000 1.152 71 D CA 0.596 54.613 54.000 0.029 0.000 0.736 71 D CB -1.759 39.116 40.800 0.124 0.000 1.084 71 D HN 0.298 nan 8.370 nan 0.000 0.429 72 Y N -2.929 117.390 120.300 0.033 0.000 3.305 72 Y HA -0.280 4.272 4.550 0.003 0.000 0.212 72 Y C 0.396 176.303 175.900 0.012 0.000 1.248 72 Y CA 0.549 58.654 58.100 0.008 0.000 1.359 72 Y CB -1.602 36.861 38.460 0.005 0.000 1.407 72 Y HN 0.318 nan 8.280 nan 0.000 0.572 73 L N 0.062 121.317 121.223 0.052 0.000 2.408 73 L HA 0.378 4.720 4.340 0.003 0.000 0.268 73 L C 0.187 177.047 176.870 -0.017 0.000 0.986 73 L CA -1.167 53.676 54.840 0.005 0.000 0.820 73 L CB 2.174 44.171 42.059 -0.103 0.000 1.303 73 L HN 0.065 nan 8.230 nan 0.000 0.411 74 K N 3.819 124.215 120.400 -0.007 0.000 2.412 74 K HA 0.224 4.546 4.320 0.003 0.000 0.281 74 K C -2.278 174.310 176.600 -0.020 0.000 1.027 74 K CA -1.142 55.139 56.287 -0.011 0.000 0.989 74 K CB 0.748 33.246 32.500 -0.003 0.000 0.935 74 K HN 0.165 nan 8.250 nan 0.000 0.475 75 P HA -0.063 nan 4.420 nan 0.000 0.264 75 P C -1.167 176.131 177.300 -0.003 0.000 1.183 75 P CA 0.487 63.581 63.100 -0.009 0.000 0.763 75 P CB 0.338 32.034 31.700 -0.006 0.000 0.807 76 D N -0.547 119.856 120.400 0.005 0.000 2.800 76 D HA -0.170 4.472 4.640 0.003 0.000 0.232 76 D C -0.272 176.034 176.300 0.010 0.000 1.137 76 D CA 0.940 54.948 54.000 0.013 0.000 0.718 76 D CB -1.269 39.538 40.800 0.013 0.000 1.084 76 D HN 0.443 nan 8.370 nan 0.000 0.432 77 D N 0.627 121.029 120.400 0.003 0.000 2.393 77 D HA 0.137 4.778 4.640 0.003 0.000 0.232 77 D C 1.312 177.622 176.300 0.015 0.000 1.192 77 D CA 0.097 54.099 54.000 0.004 0.000 0.882 77 D CB 0.658 41.455 40.800 -0.006 0.000 1.038 77 D HN 0.112 nan 8.370 nan 0.000 0.499 78 S N 3.522 119.234 115.700 0.020 0.000 2.507 78 S HA -0.088 4.384 4.470 0.003 0.000 0.235 78 S C 1.574 176.192 174.600 0.030 0.000 0.988 78 S CA 0.304 58.520 58.200 0.027 0.000 0.944 78 S CB 0.027 63.242 63.200 0.024 0.000 0.762 78 S HN 0.447 nan 8.310 nan 0.000 0.526 79 R N 0.630 121.147 120.500 0.028 0.000 2.189 79 R HA 0.167 4.509 4.340 0.003 0.000 0.218 79 R C -0.068 176.259 176.300 0.045 0.000 1.074 79 R CA 0.372 56.495 56.100 0.038 0.000 0.991 79 R CB -0.243 30.080 30.300 0.038 0.000 0.883 79 R HN 0.293 nan 8.270 nan 0.000 0.457 80 V N 2.178 122.110 119.914 0.031 0.000 2.415 80 V HA -0.007 4.115 4.120 0.003 0.000 0.267 80 V C 1.438 177.537 176.094 0.009 0.000 1.042 80 V CA 0.373 62.681 62.300 0.013 0.000 1.000 80 V CB 0.798 32.618 31.823 -0.006 0.000 1.015 80 V HN 0.218 nan 8.190 nan 0.000 0.478 81 I N 3.739 124.280 120.570 -0.047 0.000 2.406 81 I HA 0.181 4.353 4.170 0.003 0.000 0.249 81 I C 1.105 177.141 176.117 -0.136 0.000 1.122 81 I CA 1.258 62.501 61.300 -0.094 0.000 1.431 81 I CB 0.129 38.025 38.000 -0.173 0.000 1.087 81 I HN 0.739 nan 8.210 nan 0.000 0.424 82 A N -0.398 122.331 122.820 -0.152 0.000 2.586 82 A HA 0.684 5.006 4.320 0.003 0.000 0.291 82 A C -1.439 176.212 177.584 0.111 0.000 1.062 82 A CA -0.475 51.532 52.037 -0.051 0.000 0.666 82 A CB 0.939 19.757 19.000 -0.304 0.000 1.281 82 A HN 0.454 nan 8.150 nan 0.000 0.421 83 H N -1.809 117.343 119.070 0.137 0.000 3.060 83 H HA 0.716 5.274 4.556 0.003 0.000 0.330 83 H C -0.302 175.182 175.328 0.259 0.000 1.305 83 H CA -0.161 56.006 56.048 0.198 0.000 1.209 83 H CB 0.672 30.473 29.762 0.066 0.000 1.913 83 H HN 1.027 nan 8.280 nan 0.000 0.534 84 T N -0.780 113.946 114.554 0.286 0.000 2.849 84 T HA 0.430 4.782 4.350 0.003 0.000 0.276 84 T C 0.177 175.012 174.700 0.226 0.000 0.971 84 T CA -1.140 61.061 62.100 0.168 0.000 0.949 84 T CB 0.969 69.977 68.868 0.234 0.000 1.093 84 T HN 0.684 nan 8.240 nan 0.000 0.545 85 K N -0.277 120.223 120.400 0.167 0.000 2.132 85 K HA 0.397 4.718 4.320 0.003 0.000 0.240 85 K C -0.236 176.513 176.600 0.249 0.000 1.036 85 K CA -0.808 55.606 56.287 0.212 0.000 0.888 85 K CB 0.168 32.751 32.500 0.139 0.000 1.071 85 K HN 0.442 nan 8.250 nan 0.000 0.502 86 L N 2.520 123.889 121.223 0.243 0.000 2.319 86 L HA 0.285 4.627 4.340 0.003 0.000 0.280 86 L C -0.419 176.565 176.870 0.190 0.000 1.099 86 L CA 0.146 55.142 54.840 0.260 0.000 0.828 86 L CB 0.138 42.377 42.059 0.300 0.000 1.150 86 L HN 0.498 nan 8.230 nan 0.000 0.442 87 I N 1.734 122.416 120.570 0.186 0.000 2.846 87 I HA 0.962 5.134 4.170 0.003 0.000 0.307 87 I C 0.132 176.280 176.117 0.050 0.000 1.053 87 I CA -0.668 60.701 61.300 0.114 0.000 1.050 87 I CB 1.956 40.029 38.000 0.121 0.000 1.239 87 I HN 0.606 nan 8.210 nan 0.000 0.439 88 G N 1.445 110.176 108.800 -0.115 0.000 3.016 88 G HA2 0.531 4.493 3.960 0.003 0.000 0.270 88 G HA3 0.531 4.493 3.960 0.003 0.000 0.270 88 G C -0.678 173.807 174.900 -0.692 0.000 1.352 88 G CA -0.533 44.308 45.100 -0.432 0.000 1.060 88 G HN 0.931 nan 8.290 nan 0.000 0.538 89 S N -1.499 113.676 115.700 -0.875 0.000 2.572 89 S HA 0.418 4.890 4.470 0.003 0.000 0.279 89 S C 1.417 175.869 174.600 -0.247 0.000 1.341 89 S CA 0.842 58.669 58.200 -0.622 0.000 1.043 89 S CB 0.842 63.804 63.200 -0.398 0.000 0.887 89 S HN 2.534 nan 8.310 nan 0.000 0.516 90 G N 1.437 110.162 108.800 -0.126 0.000 2.168 90 G HA2 -0.237 3.725 3.960 0.003 0.000 0.263 90 G HA3 -0.237 3.725 3.960 0.003 0.000 0.263 90 G C -0.144 174.726 174.900 -0.050 0.000 0.977 90 G CA 0.607 45.668 45.100 -0.065 0.000 0.659 90 G HN 0.848 nan 8.290 nan 0.000 0.533 91 E N -0.480 119.690 120.200 -0.051 0.000 2.243 91 E HA 0.744 5.096 4.350 0.003 0.000 0.260 91 E C -0.053 176.553 176.600 0.010 0.000 0.985 91 E CA -0.715 55.672 56.400 -0.023 0.000 0.858 91 E CB 1.244 30.927 29.700 -0.028 0.000 1.210 91 E HN 0.226 nan 8.360 nan 0.000 0.411 92 K N 0.724 121.130 120.400 0.010 0.000 2.502 92 K HA 0.406 4.728 4.320 0.003 0.000 0.257 92 K C -1.747 174.862 176.600 0.015 0.000 0.938 92 K CA -0.714 55.580 56.287 0.011 0.000 0.819 92 K CB 2.094 34.588 32.500 -0.010 0.000 1.333 92 K HN 0.346 nan 8.250 nan 0.000 0.434 93 D N 0.220 120.631 120.400 0.018 0.000 2.859 93 D HA 0.298 4.940 4.640 0.003 0.000 0.223 93 D C -1.758 174.535 176.300 -0.012 0.000 1.218 93 D CA -0.222 53.787 54.000 0.015 0.000 0.850 93 D CB 2.084 42.915 40.800 0.051 0.000 1.656 93 D HN 0.311 nan 8.370 nan 0.000 0.484 94 S N 2.276 117.958 115.700 -0.031 0.000 2.500 94 S HA 0.732 5.204 4.470 0.003 0.000 0.301 94 S C -1.516 173.055 174.600 -0.049 0.000 1.092 94 S CA -0.636 57.522 58.200 -0.069 0.000 1.030 94 S CB 1.452 64.599 63.200 -0.090 0.000 1.031 94 S HN 0.390 nan 8.310 nan 0.000 0.483 95 V N 3.953 123.835 119.914 -0.053 0.000 2.604 95 V HA 0.770 4.892 4.120 0.003 0.000 0.305 95 V C -0.771 175.341 176.094 0.029 0.000 1.043 95 V CA -0.062 62.252 62.300 0.022 0.000 0.888 95 V CB 2.101 33.992 31.823 0.113 0.000 0.995 95 V HN 1.061 nan 8.190 nan 0.000 0.429 96 T N 8.027 122.605 114.554 0.041 0.000 2.812 96 T HA 0.703 5.054 4.350 0.003 0.000 0.282 96 T C -0.826 173.938 174.700 0.105 0.000 0.990 96 T CA -0.100 61.981 62.100 -0.032 0.000 0.960 96 T CB 0.866 69.679 68.868 -0.091 0.000 0.948 96 T HN 0.680 nan 8.240 nan 0.000 0.438 97 F N -0.282 119.697 119.950 0.047 0.000 2.640 97 F HA 0.783 5.312 4.527 0.003 0.000 0.324 97 F C -0.716 175.125 175.800 0.067 0.000 1.077 97 F CA -1.538 56.501 58.000 0.064 0.000 0.965 97 F CB 0.794 39.854 39.000 0.101 0.000 1.351 97 F HN 0.166 nan 8.300 nan 0.000 0.487 98 D N 1.222 121.781 120.400 0.264 0.000 2.312 98 D HA 0.241 4.883 4.640 0.003 0.000 0.252 98 D C 0.993 177.419 176.300 0.209 0.000 1.150 98 D CA -0.097 53.984 54.000 0.137 0.000 0.870 98 D CB 2.110 42.990 40.800 0.134 0.000 1.153 98 D HN 0.478 nan 8.370 nan 0.000 0.457 99 V N 2.383 122.340 119.914 0.070 0.000 3.141 99 V HA -0.173 3.949 4.120 0.003 0.000 0.265 99 V C 2.238 178.390 176.094 0.097 0.000 1.126 99 V CA 1.649 64.002 62.300 0.088 0.000 1.141 99 V CB -0.424 31.401 31.823 0.003 0.000 0.743 99 V HN 0.612 nan 8.190 nan 0.000 0.492 100 S N 0.144 115.896 115.700 0.086 0.000 2.474 100 S HA -0.180 4.292 4.470 0.003 0.000 0.235 100 S C 1.730 176.381 174.600 0.085 0.000 0.997 100 S CA 0.942 59.187 58.200 0.074 0.000 0.949 100 S CB -0.427 62.809 63.200 0.059 0.000 0.766 100 S HN 0.658 nan 8.310 nan 0.000 0.517 101 K N 0.494 120.961 120.400 0.112 0.000 2.439 101 K HA 0.202 4.524 4.320 0.003 0.000 0.197 101 K C 0.139 176.773 176.600 0.056 0.000 1.041 101 K CA 0.369 56.710 56.287 0.090 0.000 0.970 101 K CB -0.243 32.316 32.500 0.098 0.000 0.773 101 K HN 0.435 nan 8.250 nan 0.000 0.479 102 L N 1.045 122.295 121.223 0.046 0.000 2.322 102 L HA 0.321 4.662 4.340 0.003 0.000 0.279 102 L C -0.369 176.569 176.870 0.113 0.000 1.036 102 L CA -1.026 53.802 54.840 -0.021 0.000 0.807 102 L CB 1.343 43.338 42.059 -0.106 0.000 1.226 102 L HN -0.214 nan 8.230 nan 0.000 0.433 103 K N 2.455 122.998 120.400 0.238 0.000 2.394 103 K HA 0.196 4.518 4.320 0.003 0.000 0.260 103 K C -0.253 176.455 176.600 0.179 0.000 0.967 103 K CA -0.474 55.918 56.287 0.174 0.000 0.855 103 K CB 0.936 33.527 32.500 0.152 0.000 1.101 103 K HN 0.293 nan 8.250 nan 0.000 0.433 104 E N 2.441 122.711 120.200 0.116 0.000 2.534 104 E HA -0.009 4.343 4.350 0.003 0.000 0.264 104 E C 0.823 177.468 176.600 0.075 0.000 0.981 104 E CA 2.084 58.540 56.400 0.093 0.000 0.948 104 E CB 0.587 30.323 29.700 0.059 0.000 0.934 104 E HN 0.874 nan 8.360 nan 0.000 0.459 105 G N 3.642 112.478 108.800 0.059 0.000 2.317 105 G HA2 -0.318 3.644 3.960 0.003 0.000 0.227 105 G HA3 -0.318 3.644 3.960 0.003 0.000 0.227 105 G C 0.372 175.263 174.900 -0.015 0.000 1.042 105 G CA 0.538 45.651 45.100 0.022 0.000 0.623 105 G HN 0.558 nan 8.290 nan 0.000 0.509 106 E N 0.910 121.097 120.200 -0.022 0.000 2.349 106 E HA 0.612 4.964 4.350 0.003 0.000 0.265 106 E C 0.128 176.518 176.600 -0.349 0.000 1.064 106 E CA -0.430 55.848 56.400 -0.203 0.000 0.886 106 E CB 0.876 30.415 29.700 -0.269 0.000 1.036 106 E HN 0.342 nan 8.360 nan 0.000 0.413 107 Q N 2.719 122.267 119.800 -0.419 0.000 2.331 107 Q HA 0.285 4.627 4.340 0.003 0.000 0.257 107 Q C -1.781 173.907 176.000 -0.520 0.000 0.957 107 Q CA -0.213 55.398 55.803 -0.321 0.000 0.923 107 Q CB 0.393 29.021 28.738 -0.182 0.000 1.212 107 Q HN 0.522 nan 8.270 nan 0.000 0.443 108 Y N 2.710 123.012 120.300 0.003 0.000 2.457 108 Y HA 0.596 5.148 4.550 0.002 0.000 0.333 108 Y C 0.015 175.915 175.900 -0.001 0.000 1.119 108 Y CA -0.908 57.197 58.100 0.007 0.000 1.143 108 Y CB 1.481 39.955 38.460 0.024 0.000 1.230 108 Y HN 0.428 nan 8.280 nan 0.000 0.469 109 M N 3.454 123.147 119.600 0.156 0.000 2.530 109 M HA 0.389 4.871 4.480 0.003 0.000 0.307 109 M C -1.081 175.260 176.300 0.069 0.000 1.161 109 M CA -0.849 54.487 55.300 0.060 0.000 0.903 109 M CB 1.879 34.492 32.600 0.022 0.000 1.711 109 M HN 0.653 nan 8.290 nan 0.000 0.451 110 F N 1.383 121.229 119.950 -0.175 0.000 2.523 110 F HA 0.979 5.507 4.527 0.003 0.000 0.329 110 F C -1.107 174.417 175.800 -0.461 0.000 1.061 110 F CA -1.161 56.443 58.000 -0.660 0.000 0.967 110 F CB 1.214 39.659 39.000 -0.925 0.000 1.218 110 F HN 0.537 nan 8.300 nan 0.000 0.480 111 F N -1.162 118.603 119.950 -0.308 0.000 2.799 111 F HA 0.395 4.924 4.527 0.003 0.000 0.316 111 F C -1.957 173.909 175.800 0.110 0.000 1.155 111 F CA -1.401 56.439 58.000 -0.266 0.000 0.916 111 F CB 0.653 39.499 39.000 -0.257 0.000 1.294 111 F HN 0.529 nan 8.300 nan 0.000 0.447 112 D N 0.798 121.483 120.400 0.476 0.000 2.233 112 D HA 0.333 4.975 4.640 0.003 0.000 0.240 112 D C 0.636 177.200 176.300 0.440 0.000 1.074 112 D CA 0.021 54.324 54.000 0.505 0.000 0.838 112 D CB 2.002 43.160 40.800 0.596 0.000 1.124 112 D HN 0.776 nan 8.370 nan 0.000 0.475 113 T N 1.276 116.055 114.554 0.376 0.000 3.122 113 T HA 0.136 4.488 4.350 0.003 0.000 0.250 113 T C 0.952 175.729 174.700 0.128 0.000 1.067 113 T CA -0.593 61.677 62.100 0.283 0.000 0.966 113 T CB -0.591 68.443 68.868 0.276 0.000 1.002 113 T HN 0.263 nan 8.240 nan 0.000 0.542 114 F N 3.658 123.576 119.950 -0.052 0.000 2.607 114 F HA 0.299 4.828 4.527 0.003 0.000 0.374 114 F C -2.291 173.158 175.800 -0.585 0.000 1.104 114 F CA -2.238 55.461 58.000 -0.503 0.000 1.296 114 F CB 0.404 39.116 39.000 -0.480 0.000 1.085 114 F HN -0.026 nan 8.300 nan 0.000 0.584 115 P HA 0.096 nan 4.420 nan 0.000 0.258 115 P C 0.390 177.584 177.300 -0.176 0.000 1.172 115 P CA 1.796 64.555 63.100 -0.569 0.000 0.762 115 P CB 0.260 31.555 31.700 -0.675 0.000 0.764 116 G N 2.508 111.304 108.800 -0.007 0.000 2.225 116 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 116 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 116 G C 1.061 176.135 174.900 0.289 0.000 0.988 116 G CA 0.134 45.317 45.100 0.138 0.000 0.625 116 G HN 0.661 nan 8.290 nan 0.000 0.527 117 H N 0.075 119.250 119.070 0.175 0.000 2.502 117 H HA 0.136 4.694 4.556 0.003 0.000 0.283 117 H C 2.784 178.201 175.328 0.149 0.000 1.015 117 H CA 0.794 56.974 56.048 0.220 0.000 1.298 117 H CB 0.174 30.149 29.762 0.354 0.000 1.411 117 H HN 0.425 nan 8.280 nan 0.000 0.556 118 S N 0.574 116.408 115.700 0.223 0.000 2.407 118 S HA -0.252 4.220 4.470 0.003 0.000 0.235 118 S C 2.339 176.938 174.600 -0.002 0.000 1.036 118 S CA 0.983 59.230 58.200 0.079 0.000 1.013 118 S CB -0.183 63.008 63.200 -0.015 0.000 0.820 118 S HN 0.555 nan 8.310 nan 0.000 0.476 119 A N 0.068 122.905 122.820 0.029 0.000 1.969 119 A HA 0.116 4.438 4.320 0.003 0.000 0.218 119 A C 2.030 179.606 177.584 -0.012 0.000 1.169 119 A CA 1.115 53.149 52.037 -0.005 0.000 0.635 119 A CB -0.284 18.728 19.000 0.019 0.000 0.810 119 A HN 0.558 nan 8.150 nan 0.000 0.445 120 L N -3.419 117.817 121.223 0.022 0.000 2.467 120 L HA 0.317 4.659 4.340 0.003 0.000 0.213 120 L C 0.413 177.279 176.870 -0.007 0.000 1.053 120 L CA 0.036 54.887 54.840 0.019 0.000 0.847 120 L CB 0.338 42.427 42.059 0.051 0.000 1.075 120 L HN 0.404 nan 8.230 nan 0.000 0.479 121 F N 3.044 122.866 119.950 -0.213 0.000 2.325 121 F HA 0.415 4.944 4.527 0.003 0.000 0.369 121 F C -0.091 175.527 175.800 -0.303 0.000 1.095 121 F CA -0.639 57.085 58.000 -0.461 0.000 1.082 121 F CB 0.158 38.482 39.000 -1.127 0.000 1.289 121 F HN -0.160 nan 8.300 nan 0.000 0.462 122 K N 4.080 123.911 120.400 -0.949 0.000 2.579 122 K HA 0.926 5.248 4.320 0.003 0.000 0.284 122 K C -1.378 174.548 176.600 -1.123 0.000 0.990 122 K CA -1.210 54.491 56.287 -0.978 0.000 0.880 122 K CB 1.904 34.117 32.500 -0.478 0.000 1.488 122 K HN 0.700 nan 8.250 nan 0.000 0.425 123 G N 0.061 108.019 108.800 -1.404 0.000 2.441 123 G HA2 0.431 4.393 3.960 0.003 0.000 0.294 123 G HA3 0.431 4.393 3.960 0.003 0.000 0.294 123 G C -1.440 172.953 174.900 -0.844 0.000 1.393 123 G CA -0.439 43.954 45.100 -1.178 0.000 0.796 123 G HN 0.818 nan 8.290 nan 0.000 0.494 124 T N -1.598 112.784 114.554 -0.286 0.000 2.875 124 T HA 0.705 5.057 4.350 0.003 0.000 0.284 124 T C -0.323 174.527 174.700 0.251 0.000 0.995 124 T CA -0.589 61.500 62.100 -0.018 0.000 1.060 124 T CB 1.756 70.626 68.868 0.003 0.000 0.967 124 T HN 0.966 nan 8.240 nan 0.000 0.476 125 L N 2.378 123.780 121.223 0.298 0.000 2.346 125 L HA 0.750 5.092 4.340 0.003 0.000 0.276 125 L C -0.828 176.180 176.870 0.231 0.000 1.006 125 L CA -0.282 54.745 54.840 0.312 0.000 0.817 125 L CB 2.066 44.336 42.059 0.352 0.000 1.272 125 L HN 0.937 nan 8.230 nan 0.000 0.421 126 T N 4.897 119.540 114.554 0.147 0.000 2.886 126 T HA 0.434 4.786 4.350 0.003 0.000 0.292 126 T C -1.018 173.720 174.700 0.063 0.000 1.012 126 T CA -0.419 61.757 62.100 0.127 0.000 0.982 126 T CB 1.765 70.685 68.868 0.087 0.000 1.018 126 T HN 0.466 nan 8.240 nan 0.000 0.451 127 L N 3.380 124.651 121.223 0.081 0.000 2.255 127 L HA 0.586 4.928 4.340 0.003 0.000 0.289 127 L C -0.214 176.679 176.870 0.038 0.000 1.046 127 L CA 0.242 55.102 54.840 0.033 0.000 0.816 127 L CB -0.062 42.031 42.059 0.058 0.000 1.197 127 L HN 0.528 nan 8.230 nan 0.000 0.427 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.515 32.500 0.025 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543