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 3bdb_1_B DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.129 176.117 0.019 0.000 1.063 3 I CA 0.000 61.306 61.300 0.010 0.000 1.566 3 I CB 0.000 38.003 38.000 0.005 0.000 1.214 4 K N 6.231 126.647 120.400 0.026 0.000 2.263 4 K HA 0.449 4.772 4.320 0.004 0.000 0.272 4 K C -0.545 176.088 176.600 0.056 0.000 1.033 4 K CA -0.161 56.151 56.287 0.042 0.000 0.884 4 K CB 1.236 33.764 32.500 0.046 0.000 1.107 4 K HN 0.524 nan 8.250 nan 0.000 0.460 5 E N 2.817 123.056 120.200 0.064 0.000 2.404 5 E HA 0.118 4.470 4.350 0.004 0.000 0.261 5 E C -0.519 176.151 176.600 0.117 0.000 1.074 5 E CA -0.470 55.977 56.400 0.079 0.000 0.917 5 E CB 0.454 30.197 29.700 0.072 0.000 0.965 5 E HN 0.415 nan 8.360 nan 0.000 0.433 6 L N 3.157 124.457 121.223 0.128 0.000 2.456 6 L HA 0.045 4.387 4.340 0.004 0.000 0.272 6 L C -0.039 176.940 176.870 0.181 0.000 1.189 6 L CA 0.438 55.383 54.840 0.174 0.000 0.846 6 L CB 0.089 42.246 42.059 0.165 0.000 1.111 6 L HN 0.547 nan 8.230 nan 0.000 0.475 7 H N 2.312 121.451 119.070 0.115 0.000 3.145 7 H HA 0.205 4.763 4.556 0.004 0.000 0.263 7 H C -0.604 174.771 175.328 0.078 0.000 1.057 7 H CA -0.331 55.771 56.048 0.089 0.000 1.477 7 H CB 0.231 30.049 29.762 0.095 0.000 1.529 7 H HN 0.303 nan 8.280 nan 0.000 0.508 8 V N 6.554 126.318 119.914 -0.251 0.000 2.479 8 V HA 0.037 4.159 4.120 0.004 0.000 0.281 8 V C 0.627 176.438 176.094 -0.471 0.000 1.031 8 V CA 0.040 62.189 62.300 -0.252 0.000 1.038 8 V CB 0.369 32.108 31.823 -0.141 0.000 0.981 8 V HN 0.747 nan 8.190 nan 0.000 0.478 9 K N 3.621 123.856 120.400 -0.276 0.000 2.592 9 K HA 0.352 4.674 4.320 0.004 0.000 0.212 9 K C -0.176 176.329 176.600 -0.159 0.000 1.013 9 K CA -0.278 55.875 56.287 -0.223 0.000 1.034 9 K CB 0.754 33.198 32.500 -0.092 0.000 1.292 9 K HN 0.732 nan 8.250 nan 0.000 0.521 10 T N 1.748 116.216 114.554 -0.143 0.000 2.907 10 T HA 0.273 4.626 4.350 0.004 0.000 0.298 10 T C -0.810 173.791 174.700 -0.165 0.000 1.017 10 T CA -0.234 61.788 62.100 -0.129 0.000 1.118 10 T CB 1.270 70.087 68.868 -0.085 0.000 0.948 10 T HN 0.279 nan 8.240 nan 0.000 0.531 11 V N 2.849 122.619 119.914 -0.239 0.000 3.048 11 V HA 0.384 4.506 4.120 0.004 0.000 0.303 11 V C -1.057 174.892 176.094 -0.242 0.000 1.214 11 V CA -1.052 61.079 62.300 -0.282 0.000 0.984 11 V CB 2.653 34.213 31.823 -0.439 0.000 1.054 11 V HN 0.776 nan 8.190 nan 0.000 0.430 12 K N 2.647 122.970 120.400 -0.128 0.000 2.234 12 K HA 0.452 4.775 4.320 0.004 0.000 0.282 12 K C 0.027 176.654 176.600 0.045 0.000 1.039 12 K CA -0.576 55.700 56.287 -0.019 0.000 0.928 12 K CB 0.821 33.315 32.500 -0.011 0.000 1.039 12 K HN 0.531 nan 8.250 nan 0.000 0.470 13 R N 1.701 122.319 120.500 0.196 0.000 3.236 13 R HA -0.175 4.168 4.340 0.004 0.000 0.350 13 R C 0.677 177.039 176.300 0.103 0.000 0.770 13 R CA 1.607 57.847 56.100 0.233 0.000 1.049 13 R CB -0.857 29.541 30.300 0.164 0.000 0.909 13 R HN 0.970 nan 8.270 nan 0.000 0.381 14 G N 2.530 111.379 108.800 0.083 0.000 2.428 14 G HA2 -0.258 3.704 3.960 0.004 0.000 0.199 14 G HA3 -0.258 3.704 3.960 0.004 0.000 0.199 14 G C -0.033 174.862 174.900 -0.009 0.000 1.005 14 G CA -0.112 45.004 45.100 0.025 0.000 0.671 14 G HN 0.654 nan 8.290 nan 0.000 0.485 15 E N 1.318 121.506 120.200 -0.022 0.000 2.892 15 E HA 0.006 4.359 4.350 0.004 0.000 0.273 15 E C -0.133 176.424 176.600 -0.072 0.000 0.921 15 E CA 0.347 56.714 56.400 -0.055 0.000 0.968 15 E CB 0.177 29.828 29.700 -0.082 0.000 0.941 15 E HN 0.363 nan 8.360 nan 0.000 0.492 16 N N 2.656 121.312 118.700 -0.075 0.000 2.455 16 N HA 0.232 4.975 4.740 0.004 0.000 0.280 16 N C -0.952 174.495 175.510 -0.104 0.000 1.055 16 N CA -0.344 52.650 53.050 -0.094 0.000 0.961 16 N CB 1.580 40.018 38.487 -0.082 0.000 1.121 16 N HN 0.276 nan 8.380 nan 0.000 0.476 17 V N -0.653 119.182 119.914 -0.132 0.000 2.680 17 V HA 0.690 4.812 4.120 0.004 0.000 0.309 17 V C 0.175 176.182 176.094 -0.146 0.000 1.052 17 V CA -0.663 61.557 62.300 -0.132 0.000 0.908 17 V CB 1.812 33.540 31.823 -0.159 0.000 1.001 17 V HN 0.451 nan 8.190 nan 0.000 0.431 18 T N 5.629 120.110 114.554 -0.121 0.000 2.829 18 T HA 0.728 5.081 4.350 0.004 0.000 0.280 18 T C -0.412 174.208 174.700 -0.133 0.000 0.999 18 T CA -0.389 61.629 62.100 -0.138 0.000 0.983 18 T CB 1.385 70.195 68.868 -0.096 0.000 0.968 18 T HN 0.750 nan 8.240 nan 0.000 0.446 19 M N 2.464 121.940 119.600 -0.207 0.000 2.311 19 M HA 0.427 4.910 4.480 0.004 0.000 0.325 19 M C -0.182 176.128 176.300 0.017 0.000 1.061 19 M CA -0.754 54.461 55.300 -0.142 0.000 0.957 19 M CB 2.111 34.531 32.600 -0.301 0.000 1.646 19 M HN 0.391 nan 8.290 nan 0.000 0.434 20 E N 1.595 121.907 120.200 0.187 0.000 2.227 20 E HA 0.394 4.746 4.350 0.004 0.000 0.282 20 E C -1.364 175.502 176.600 0.443 0.000 1.015 20 E CA -0.368 56.180 56.400 0.248 0.000 0.823 20 E CB 2.291 32.050 29.700 0.098 0.000 1.081 20 E HN 0.661 nan 8.360 nan 0.000 0.396 21 c N 2.366 121.235 118.600 0.447 0.000 2.563 21 c HA 0.387 4.959 4.570 0.004 0.000 0.314 21 c C 0.117 174.341 174.090 0.223 0.000 1.199 21 c CA -0.401 56.105 56.329 0.294 0.000 1.564 21 c CB 1.480 44.199 42.510 0.350 0.000 2.173 21 c HN 0.647 nan 8.230 nan 0.000 0.485 22 S N 4.717 120.498 115.700 0.135 0.000 2.415 22 S HA 0.224 4.696 4.470 0.004 0.000 0.313 22 S C 1.164 175.814 174.600 0.085 0.000 1.067 22 S CA -0.501 57.761 58.200 0.104 0.000 1.099 22 S CB 0.429 63.667 63.200 0.062 0.000 0.991 22 S HN 0.782 nan 8.310 nan 0.000 0.491 23 M N 3.549 123.218 119.600 0.115 0.000 2.422 23 M HA -0.186 4.297 4.480 0.004 0.000 0.252 23 M C 1.397 177.713 176.300 0.026 0.000 1.058 23 M CA 1.603 56.944 55.300 0.067 0.000 1.060 23 M CB -1.444 31.216 32.600 0.100 0.000 1.305 23 M HN 0.484 nan 8.290 nan 0.000 0.435 24 S N 0.946 116.668 115.700 0.036 0.000 3.064 24 S HA 0.017 4.489 4.470 0.004 0.000 0.291 24 S C 0.826 175.432 174.600 0.008 0.000 0.958 24 S CA 0.698 58.910 58.200 0.020 0.000 1.775 24 S CB -0.777 62.439 63.200 0.027 0.000 1.466 24 S HN 0.429 nan 8.310 nan 0.000 0.636 25 K N 0.329 120.723 120.400 -0.010 0.000 1.936 25 K HA -0.058 4.264 4.320 0.004 0.000 0.101 25 K C 0.058 176.634 176.600 -0.041 0.000 1.351 25 K CA -0.089 56.186 56.287 -0.020 0.000 0.376 25 K CB -1.144 31.350 32.500 -0.010 0.000 3.391 25 K HN 0.301 nan 8.250 nan 0.000 0.696 26 V N 0.114 119.993 119.914 -0.059 0.000 4.036 26 V HA -0.038 4.085 4.120 0.004 0.000 0.279 26 V C 1.637 177.680 176.094 -0.085 0.000 0.989 26 V CA 1.212 63.457 62.300 -0.091 0.000 1.003 26 V CB 0.724 32.469 31.823 -0.130 0.000 1.209 26 V HN 0.412 nan 8.190 nan 0.000 0.447 27 T N -0.448 114.045 114.554 -0.102 0.000 3.138 27 T HA 0.138 4.491 4.350 0.004 0.000 0.245 27 T C 0.413 175.043 174.700 -0.115 0.000 0.982 27 T CA 0.189 62.233 62.100 -0.093 0.000 1.134 27 T CB 0.037 68.855 68.868 -0.083 0.000 1.032 27 T HN 0.523 nan 8.240 nan 0.000 0.442 28 N N 1.541 120.155 118.700 -0.144 0.000 2.531 28 N HA 0.221 4.963 4.740 0.004 0.000 0.268 28 N C 0.104 175.464 175.510 -0.250 0.000 1.023 28 N CA -0.292 52.654 53.050 -0.173 0.000 0.896 28 N CB 1.268 39.670 38.487 -0.142 0.000 1.233 28 N HN 0.123 nan 8.380 nan 0.000 0.512 29 K N 1.980 122.169 120.400 -0.351 0.000 2.555 29 K HA 0.025 4.347 4.320 0.004 0.000 0.193 29 K C 0.372 176.588 176.600 -0.640 0.000 1.032 29 K CA 0.465 56.408 56.287 -0.573 0.000 1.004 29 K CB 0.035 32.030 32.500 -0.841 0.000 0.804 29 K HN 0.478 nan 8.250 nan 0.000 0.496 30 N N 1.213 119.693 118.700 -0.367 0.000 2.571 30 N HA -0.030 4.712 4.740 0.004 0.000 0.189 30 N C 0.106 175.558 175.510 -0.097 0.000 1.154 30 N CA 0.434 53.377 53.050 -0.179 0.000 0.907 30 N CB 0.095 38.521 38.487 -0.101 0.000 0.977 30 N HN 0.281 nan 8.380 nan 0.000 0.449 31 N N 0.033 118.644 118.700 -0.149 0.000 2.387 31 N HA 0.155 4.898 4.740 0.004 0.000 0.259 31 N C -1.438 174.004 175.510 -0.113 0.000 1.369 31 N CA -0.075 52.913 53.050 -0.102 0.000 0.867 31 N CB 1.079 39.503 38.487 -0.105 0.000 1.341 31 N HN 0.048 nan 8.380 nan 0.000 0.495 32 L N 0.141 121.274 121.223 -0.150 0.000 2.406 32 L HA 0.924 5.266 4.340 0.004 0.000 0.272 32 L C -1.523 175.223 176.870 -0.207 0.000 0.980 32 L CA -0.425 54.286 54.840 -0.215 0.000 0.831 32 L CB 1.536 43.380 42.059 -0.359 0.000 1.253 32 L HN -0.079 nan 8.230 nan 0.000 0.406 33 A N 3.360 126.188 122.820 0.012 0.000 2.593 33 A HA 0.797 5.119 4.320 0.004 0.000 0.290 33 A C -2.161 175.643 177.584 0.366 0.000 1.126 33 A CA -0.628 51.576 52.037 0.279 0.000 0.695 33 A CB 0.821 20.004 19.000 0.306 0.000 1.290 33 A HN 0.754 nan 8.150 nan 0.000 0.414 34 W N -0.202 121.352 121.300 0.423 0.000 2.512 34 W HA 0.678 5.341 4.660 0.004 0.000 0.335 34 W C -0.920 175.814 176.519 0.358 0.000 1.088 34 W CA 0.458 58.084 57.345 0.468 0.000 1.236 34 W CB 1.172 30.848 29.460 0.360 0.000 1.307 34 W HN 0.596 nan 8.180 nan 0.000 0.567 35 Y N 0.902 121.601 120.300 0.665 0.000 2.598 35 Y HA 0.575 5.126 4.550 0.003 0.000 0.340 35 Y C 0.001 175.980 175.900 0.130 0.000 1.038 35 Y CA -2.137 56.229 58.100 0.444 0.000 1.100 35 Y CB 1.664 40.412 38.460 0.480 0.000 1.281 35 Y HN 0.240 nan 8.280 nan 0.000 0.488 36 R N 2.346 122.808 120.500 -0.064 0.000 2.521 36 R HA 0.221 4.564 4.340 0.004 0.000 0.295 36 R C -1.412 174.609 176.300 -0.465 0.000 1.183 36 R CA -0.534 55.172 56.100 -0.657 0.000 0.957 36 R CB 1.258 30.860 30.300 -1.162 0.000 1.171 36 R HN 0.940 nan 8.270 nan 0.000 0.494 37 Q N 3.832 123.371 119.800 -0.436 0.000 2.423 37 Q HA 0.159 4.501 4.340 0.004 0.000 0.235 37 Q C -0.885 174.958 176.000 -0.260 0.000 1.100 37 Q CA -0.173 55.492 55.803 -0.230 0.000 0.908 37 Q CB 0.784 29.483 28.738 -0.065 0.000 1.312 37 Q HN 0.606 nan 8.270 nan 0.000 0.497 38 S N 3.923 119.494 115.700 -0.215 0.000 2.593 38 S HA -0.096 4.377 4.470 0.004 0.000 0.300 38 S C 0.058 174.650 174.600 -0.014 0.000 1.267 38 S CA -0.216 57.925 58.200 -0.099 0.000 1.065 38 S CB -0.070 63.093 63.200 -0.062 0.000 0.807 38 S HN 0.612 nan 8.310 nan 0.000 0.499 39 F N 3.242 123.151 119.950 -0.068 0.000 2.537 39 F HA 0.189 4.719 4.527 0.006 0.000 0.402 39 F C 1.386 177.173 175.800 -0.023 0.000 1.005 39 F CA 0.891 58.870 58.000 -0.034 0.000 1.203 39 F CB -0.443 38.548 39.000 -0.014 0.000 0.955 39 F HN 0.892 nan 8.300 nan 0.000 0.547 40 G N 4.194 112.488 108.800 -0.843 0.000 2.296 40 G HA2 -0.304 3.659 3.960 0.004 0.000 0.282 40 G HA3 -0.304 3.659 3.960 0.004 0.000 0.282 40 G C 0.511 175.206 174.900 -0.342 0.000 1.014 40 G CA 0.578 45.221 45.100 -0.761 0.000 0.812 40 G HN 0.700 nan 8.290 nan 0.000 0.508 41 K N -1.359 118.919 120.400 -0.203 0.000 2.642 41 K HA 0.724 5.047 4.320 0.004 0.000 0.273 41 K C 0.433 176.990 176.600 -0.072 0.000 1.029 41 K CA -0.862 55.362 56.287 -0.105 0.000 1.071 41 K CB 0.858 33.319 32.500 -0.065 0.000 1.451 41 K HN 0.054 nan 8.250 nan 0.000 0.559 42 V N 2.692 122.590 119.914 -0.027 0.000 2.612 42 V HA 0.283 4.406 4.120 0.004 0.000 0.301 42 V C -2.172 173.948 176.094 0.044 0.000 1.046 42 V CA -2.131 60.174 62.300 0.008 0.000 0.946 42 V CB 1.833 33.671 31.823 0.024 0.000 1.003 42 V HN 0.558 nan 8.190 nan 0.000 0.459 43 P HA 0.338 nan 4.420 nan 0.000 0.274 43 P C -1.402 176.047 177.300 0.248 0.000 1.256 43 P CA -0.497 62.700 63.100 0.162 0.000 0.795 43 P CB 0.447 32.320 31.700 0.288 0.000 1.038 44 Q N 0.581 120.568 119.800 0.313 0.000 2.269 44 Q HA 0.166 4.509 4.340 0.004 0.000 0.263 44 Q C -1.075 175.129 176.000 0.341 0.000 0.983 44 Q CA -0.774 55.216 55.803 0.313 0.000 0.777 44 Q CB 1.629 30.436 28.738 0.115 0.000 1.273 44 Q HN 0.469 nan 8.270 nan 0.000 0.440 45 Y N 3.043 123.413 120.300 0.116 0.000 3.032 45 Y HA -0.195 4.358 4.550 0.005 0.000 0.344 45 Y C -0.288 175.576 175.900 -0.061 0.000 1.273 45 Y CA 1.173 58.977 58.100 -0.493 0.000 1.588 45 Y CB 0.137 38.426 38.460 -0.285 0.000 1.209 45 Y HN 0.724 nan 8.280 nan 0.000 0.597 46 F N 5.146 124.562 119.950 -0.890 0.000 2.360 46 F HA 0.413 4.941 4.527 0.003 0.000 0.295 46 F C -1.137 174.270 175.800 -0.654 0.000 0.844 46 F CA 0.613 58.256 58.000 -0.596 0.000 1.072 46 F CB 0.218 39.043 39.000 -0.292 0.000 1.005 46 F HN 0.367 nan 8.300 nan 0.000 0.727 47 V N 2.475 121.935 119.914 -0.756 0.000 3.023 47 V HA 0.546 4.668 4.120 0.004 0.000 0.294 47 V C -1.436 174.571 176.094 -0.145 0.000 1.324 47 V CA -0.514 61.291 62.300 -0.826 0.000 0.979 47 V CB 2.131 32.953 31.823 -1.670 0.000 1.093 47 V HN 0.465 nan 8.190 nan 0.000 0.434 48 R N 4.293 124.834 120.500 0.070 0.000 2.960 48 R HA 0.697 5.040 4.340 0.004 0.000 0.249 48 R C -1.159 175.441 176.300 0.500 0.000 1.192 48 R CA -0.704 55.631 56.100 0.392 0.000 1.035 48 R CB 0.889 31.448 30.300 0.431 0.000 1.234 48 R HN 0.680 nan 8.270 nan 0.000 0.493 49 Y N 0.314 120.785 120.300 0.285 0.000 2.301 49 Y HA 0.399 4.951 4.550 0.004 0.000 0.325 49 Y C -1.364 174.740 175.900 0.340 0.000 1.203 49 Y CA -0.625 57.652 58.100 0.295 0.000 1.255 49 Y CB 0.931 39.357 38.460 -0.056 0.000 1.232 49 Y HN 0.583 nan 8.280 nan 0.000 0.501 50 Y N 2.949 122.994 120.300 -0.425 0.000 2.362 50 Y HA 0.308 4.860 4.550 0.004 0.000 0.326 50 Y C -0.529 175.195 175.900 -0.293 0.000 1.083 50 Y CA -1.188 56.797 58.100 -0.191 0.000 1.073 50 Y CB 1.687 40.081 38.460 -0.110 0.000 1.211 50 Y HN 0.619 nan 8.280 nan 0.000 0.433 51 S N 3.975 119.334 115.700 -0.569 0.000 2.962 51 S HA 0.372 4.844 4.470 0.004 0.000 0.320 51 S C -0.194 174.136 174.600 -0.450 0.000 1.186 51 S CA 0.493 58.479 58.200 -0.356 0.000 1.180 51 S CB -0.546 62.530 63.200 -0.207 0.000 1.491 51 S HN 0.592 nan 8.310 nan 0.000 0.556 52 S N 2.609 118.183 115.700 -0.210 0.000 2.595 52 S HA 0.327 4.799 4.470 0.004 0.000 0.270 52 S C 0.464 175.048 174.600 -0.027 0.000 1.145 52 S CA -0.850 57.324 58.200 -0.043 0.000 0.825 52 S CB 0.296 63.611 63.200 0.192 0.000 1.107 52 S HN 0.440 nan 8.310 nan 0.000 0.461 53 N N 1.360 120.058 118.700 -0.004 0.000 2.080 53 N HA -0.092 4.650 4.740 0.004 0.000 0.189 53 N C 1.923 177.442 175.510 0.014 0.000 1.036 53 N CA 1.877 54.929 53.050 0.003 0.000 0.846 53 N CB -0.189 38.301 38.487 0.005 0.000 1.015 53 N HN 0.682 nan 8.380 nan 0.000 0.423 54 S N -0.652 115.042 115.700 -0.011 0.000 2.428 54 S HA 0.077 4.550 4.470 0.004 0.000 0.230 54 S C 1.743 176.395 174.600 0.086 0.000 1.014 54 S CA 0.674 58.884 58.200 0.016 0.000 0.957 54 S CB -0.612 62.470 63.200 -0.196 0.000 0.784 54 S HN 0.496 nan 8.310 nan 0.000 0.499 55 G N 0.989 109.780 108.800 -0.016 0.000 2.198 55 G HA2 -0.250 3.712 3.960 0.004 0.000 0.260 55 G HA3 -0.250 3.712 3.960 0.004 0.000 0.260 55 G C -0.136 174.771 174.900 0.011 0.000 1.025 55 G CA 0.676 45.721 45.100 -0.092 0.000 0.769 55 G HN 1.157 nan 8.290 nan 0.000 0.507 56 Y N -3.243 117.051 120.300 -0.010 0.000 2.689 56 Y HA 0.860 5.412 4.550 0.004 0.000 0.333 56 Y C -0.524 175.339 175.900 -0.062 0.000 1.190 56 Y CA -1.415 56.681 58.100 -0.005 0.000 1.063 56 Y CB 1.325 39.728 38.460 -0.095 0.000 1.294 56 Y HN 0.214 nan 8.280 nan 0.000 0.466 57 K N 1.748 122.109 120.400 -0.066 0.000 2.575 57 K HA 0.351 4.674 4.320 0.004 0.000 0.255 57 K C -2.166 174.349 176.600 -0.142 0.000 0.953 57 K CA -0.496 55.672 56.287 -0.198 0.000 0.840 57 K CB 1.413 33.636 32.500 -0.462 0.000 1.303 57 K HN 0.675 nan 8.250 nan 0.000 0.438 58 F N 2.172 122.094 119.950 -0.048 0.000 2.496 58 F HA 0.248 4.777 4.527 0.003 0.000 0.344 58 F C 1.239 176.958 175.800 -0.135 0.000 1.155 58 F CA 0.502 58.429 58.000 -0.122 0.000 1.302 58 F CB 0.802 39.808 39.000 0.010 0.000 1.159 58 F HN 0.654 nan 8.300 nan 0.000 0.595 59 A N 2.711 125.458 122.820 -0.123 0.000 2.603 59 A HA -0.091 4.231 4.320 0.004 0.000 0.235 59 A C 1.574 179.241 177.584 0.139 0.000 1.035 59 A CA 0.100 52.065 52.037 -0.120 0.000 0.755 59 A CB -0.181 18.667 19.000 -0.253 0.000 0.954 59 A HN 0.983 nan 8.150 nan 0.000 0.511 60 E N 2.303 122.587 120.200 0.140 0.000 2.118 60 E HA -0.178 4.175 4.350 0.004 0.000 0.195 60 E C 1.872 178.552 176.600 0.132 0.000 0.992 60 E CA 1.151 57.628 56.400 0.129 0.000 0.804 60 E CB -0.228 29.538 29.700 0.109 0.000 0.741 60 E HN 0.922 nan 8.360 nan 0.000 0.458 61 G N 0.066 108.958 108.800 0.155 0.000 2.653 61 G HA2 -0.182 3.780 3.960 0.004 0.000 0.212 61 G HA3 -0.182 3.780 3.960 0.004 0.000 0.212 61 G C 0.061 175.085 174.900 0.207 0.000 1.138 61 G CA -0.055 45.139 45.100 0.158 0.000 0.782 61 G HN 0.168 nan 8.290 nan 0.000 0.535 62 F N 1.561 121.537 119.950 0.044 0.000 2.477 62 F HA 0.530 5.059 4.527 0.003 0.000 0.335 62 F C -0.493 175.285 175.800 -0.036 0.000 1.130 62 F CA -1.415 56.600 58.000 0.025 0.000 0.948 62 F CB 1.452 40.496 39.000 0.073 0.000 1.154 62 F HN -0.094 nan 8.300 nan 0.000 0.439 63 K N 4.692 124.657 120.400 -0.725 0.000 2.578 63 K HA 0.487 4.810 4.320 0.004 0.000 0.250 63 K C -2.201 173.914 176.600 -0.808 0.000 0.955 63 K CA -0.560 55.352 56.287 -0.625 0.000 0.825 63 K CB 1.950 34.282 32.500 -0.280 0.000 1.151 63 K HN 0.638 nan 8.250 nan 0.000 0.432 64 D N 1.997 121.968 120.400 -0.715 0.000 2.614 64 D HA 0.104 4.746 4.640 0.004 0.000 0.203 64 D C -0.309 175.918 176.300 -0.123 0.000 1.312 64 D CA -0.266 53.536 54.000 -0.330 0.000 0.889 64 D CB 2.087 42.781 40.800 -0.175 0.000 1.615 64 D HN 0.345 nan 8.370 nan 0.000 0.567 65 S N 2.388 118.026 115.700 -0.103 0.000 2.447 65 S HA -0.061 4.411 4.470 0.004 0.000 0.233 65 S C 1.761 176.314 174.600 -0.079 0.000 1.006 65 S CA 0.685 58.838 58.200 -0.077 0.000 0.957 65 S CB 0.085 63.244 63.200 -0.069 0.000 0.773 65 S HN 0.429 nan 8.310 nan 0.000 0.507 66 R N -0.196 120.232 120.500 -0.120 0.000 2.154 66 R HA -0.051 4.291 4.340 0.004 0.000 0.248 66 R C -0.274 175.835 176.300 -0.318 0.000 1.155 66 R CA 1.061 57.007 56.100 -0.257 0.000 0.979 66 R CB -0.151 29.904 30.300 -0.409 0.000 0.869 66 R HN 0.248 nan 8.270 nan 0.000 0.452 67 F N 0.059 119.983 119.950 -0.042 0.000 2.420 67 F HA 0.240 4.770 4.527 0.005 0.000 0.352 67 F C 0.474 176.262 175.800 -0.019 0.000 1.108 67 F CA 0.005 57.984 58.000 -0.035 0.000 1.162 67 F CB 1.413 40.386 39.000 -0.045 0.000 1.118 67 F HN -0.009 nan 8.300 nan 0.000 0.510 68 S N 3.282 119.047 115.700 0.109 0.000 2.727 68 S HA 0.768 5.240 4.470 0.004 0.000 0.278 68 S C -1.051 173.437 174.600 -0.188 0.000 1.186 68 S CA -1.187 57.075 58.200 0.103 0.000 0.836 68 S CB 2.001 65.269 63.200 0.114 0.000 1.186 68 S HN 0.419 nan 8.310 nan 0.000 0.499 69 M N 1.100 120.350 119.600 -0.583 0.000 2.518 69 M HA 0.429 4.912 4.480 0.004 0.000 0.300 69 M C -1.197 174.865 176.300 -0.398 0.000 1.175 69 M CA -0.400 54.463 55.300 -0.728 0.000 0.890 69 M CB 2.637 34.383 32.600 -1.424 0.000 1.710 69 M HN 0.763 nan 8.290 nan 0.000 0.453 70 T N 2.335 116.746 114.554 -0.238 0.000 3.400 70 T HA 0.361 4.713 4.350 0.004 0.000 0.364 70 T C -0.216 174.478 174.700 -0.010 0.000 1.636 70 T CA -0.279 61.776 62.100 -0.076 0.000 1.211 70 T CB -0.333 68.508 68.868 -0.045 0.000 1.180 70 T HN 0.341 nan 8.240 nan 0.000 0.730 71 V N 5.449 125.391 119.914 0.046 0.000 2.368 71 V HA 0.435 4.557 4.120 0.004 0.000 0.266 71 V C 0.208 176.397 176.094 0.158 0.000 1.045 71 V CA -0.658 61.731 62.300 0.148 0.000 0.899 71 V CB 0.142 32.097 31.823 0.219 0.000 1.006 71 V HN 0.900 nan 8.190 nan 0.000 0.470 72 N N 2.389 121.191 118.700 0.170 0.000 3.550 72 N HA 0.331 5.074 4.740 0.004 0.000 0.345 72 N C 0.445 176.051 175.510 0.159 0.000 1.647 72 N CA -0.684 52.452 53.050 0.142 0.000 0.737 72 N CB 0.444 38.989 38.487 0.098 0.000 2.178 72 N HN 0.078 nan 8.380 nan 0.000 0.638 73 D N -0.901 119.568 120.400 0.116 0.000 2.123 73 D HA -0.100 4.543 4.640 0.004 0.000 0.196 73 D C 1.266 177.626 176.300 0.101 0.000 0.992 73 D CA 1.794 55.855 54.000 0.102 0.000 0.833 73 D CB -0.074 40.768 40.800 0.070 0.000 0.954 73 D HN 0.523 nan 8.370 nan 0.000 0.455 74 Q N -0.510 119.348 119.800 0.096 0.000 2.339 74 Q HA 0.149 4.492 4.340 0.004 0.000 0.205 74 Q C 0.246 176.318 176.000 0.120 0.000 0.925 74 Q CA 0.686 56.542 55.803 0.089 0.000 0.898 74 Q CB 0.576 29.353 28.738 0.065 0.000 1.013 74 Q HN -0.035 nan 8.270 nan 0.000 0.504 75 K N -0.169 120.324 120.400 0.155 0.000 2.318 75 K HA 0.344 4.666 4.320 0.004 0.000 0.249 75 K C -1.338 175.439 176.600 0.295 0.000 0.942 75 K CA -0.740 55.652 56.287 0.175 0.000 0.808 75 K CB 1.648 34.217 32.500 0.115 0.000 1.189 75 K HN -0.037 nan 8.250 nan 0.000 0.428 76 F N 2.317 122.368 119.950 0.169 0.000 2.523 76 F HA 0.250 4.779 4.527 0.004 0.000 0.322 76 F C -0.916 175.071 175.800 0.311 0.000 1.361 76 F CA -0.963 57.178 58.000 0.235 0.000 1.151 76 F CB 0.446 39.599 39.000 0.255 0.000 1.391 76 F HN 0.312 nan 8.300 nan 0.000 0.566 77 D N 3.046 123.398 120.400 -0.078 0.000 2.233 77 D HA 0.291 4.933 4.640 0.004 0.000 0.240 77 D C -0.677 175.442 176.300 -0.302 0.000 1.074 77 D CA 0.021 53.976 54.000 -0.075 0.000 0.838 77 D CB 2.105 42.883 40.800 -0.038 0.000 1.124 77 D HN 0.315 nan 8.370 nan 0.000 0.475 78 L N 3.769 124.743 121.223 -0.415 0.000 2.264 78 L HA 0.361 4.704 4.340 0.004 0.000 0.289 78 L C -0.702 175.947 176.870 -0.368 0.000 1.044 78 L CA -0.432 54.055 54.840 -0.588 0.000 0.807 78 L CB 0.471 41.856 42.059 -1.123 0.000 1.192 78 L HN 0.278 nan 8.230 nan 0.000 0.425 79 N N 5.436 123.984 118.700 -0.252 0.000 2.314 79 N HA 0.535 5.277 4.740 0.004 0.000 0.304 79 N C -1.071 174.324 175.510 -0.192 0.000 1.073 79 N CA -0.479 52.456 53.050 -0.192 0.000 0.822 79 N CB 2.757 41.153 38.487 -0.153 0.000 1.280 79 N HN 0.321 nan 8.380 nan 0.000 0.489 80 I N 1.822 122.249 120.570 -0.239 0.000 2.447 80 I HA 0.317 4.489 4.170 0.004 0.000 0.287 80 I C -0.218 175.734 176.117 -0.276 0.000 1.023 80 I CA -0.458 60.623 61.300 -0.365 0.000 1.083 80 I CB 1.393 39.139 38.000 -0.423 0.000 1.245 80 I HN 0.374 nan 8.210 nan 0.000 0.434 81 I N 6.186 126.586 120.570 -0.282 0.000 2.347 81 I HA 0.430 4.602 4.170 0.004 0.000 0.294 81 I C 1.011 177.040 176.117 -0.147 0.000 1.090 81 I CA 0.403 61.595 61.300 -0.180 0.000 1.314 81 I CB 0.116 38.025 38.000 -0.151 0.000 1.423 81 I HN 0.820 nan 8.210 nan 0.000 0.503 82 G N 5.086 113.827 108.800 -0.098 0.000 2.370 82 G HA2 -0.032 3.930 3.960 0.004 0.000 0.268 82 G HA3 -0.032 3.930 3.960 0.004 0.000 0.268 82 G C 0.402 175.286 174.900 -0.026 0.000 1.122 82 G CA -0.353 44.716 45.100 -0.052 0.000 0.963 82 G HN 1.069 nan 8.290 nan 0.000 0.500 83 A N 0.685 123.491 122.820 -0.022 0.000 2.600 83 A HA 0.395 4.717 4.320 0.004 0.000 0.244 83 A C 1.102 178.850 177.584 0.274 0.000 1.016 83 A CA 1.375 53.468 52.037 0.093 0.000 0.778 83 A CB 0.065 19.064 19.000 -0.000 0.000 0.920 83 A HN 1.812 nan 8.150 nan 0.000 0.513 84 R N 2.295 122.977 120.500 0.304 0.000 2.476 84 R HA 0.409 4.752 4.340 0.004 0.000 0.305 84 R C 0.618 176.806 176.300 -0.187 0.000 0.965 84 R CA 0.257 56.439 56.100 0.136 0.000 0.867 84 R CB 0.901 31.214 30.300 0.022 0.000 1.176 84 R HN 0.846 nan 8.270 nan 0.000 0.447 85 E N 2.426 121.841 120.200 -1.308 0.000 4.636 85 E HA -0.426 3.927 4.350 0.004 0.000 0.186 85 E C 0.331 176.560 176.600 -0.619 0.000 1.316 85 E CA 2.816 58.371 56.400 -1.410 0.000 2.057 85 E CB -1.268 28.052 29.700 -0.633 0.000 1.915 85 E HN 0.919 nan 8.360 nan 0.000 0.264 86 D N -0.298 119.969 120.400 -0.221 0.000 2.368 86 D HA 0.063 4.706 4.640 0.004 0.000 0.218 86 D C 0.551 176.928 176.300 0.127 0.000 1.112 86 D CA 0.273 54.255 54.000 -0.029 0.000 0.834 86 D CB 0.079 40.869 40.800 -0.015 0.000 0.953 86 D HN 0.260 nan 8.370 nan 0.000 0.505 87 D N 0.666 121.215 120.400 0.248 0.000 2.323 87 D HA 0.060 4.703 4.640 0.004 0.000 0.209 87 D C 1.349 177.926 176.300 0.461 0.000 0.973 87 D CA 0.373 54.630 54.000 0.428 0.000 0.874 87 D CB -0.136 40.947 40.800 0.472 0.000 0.930 87 D HN 0.356 nan 8.370 nan 0.000 0.521 88 G N -0.239 108.856 108.800 0.492 0.000 2.690 88 G HA2 0.391 4.354 3.960 0.004 0.000 0.239 88 G HA3 0.391 4.354 3.960 0.004 0.000 0.239 88 G C 0.665 175.691 174.900 0.210 0.000 1.233 88 G CA 0.427 45.787 45.100 0.434 0.000 0.847 88 G HN 0.407 nan 8.290 nan 0.000 0.588 89 G N -0.639 108.252 108.800 0.152 0.000 2.265 89 G HA2 0.217 4.179 3.960 0.004 0.000 0.246 89 G HA3 0.217 4.179 3.960 0.004 0.000 0.246 89 G C -0.918 173.948 174.900 -0.056 0.000 1.299 89 G CA -0.159 44.939 45.100 -0.004 0.000 1.117 89 G HN 0.822 nan 8.290 nan 0.000 0.485 90 E N -1.004 118.976 120.200 -0.367 0.000 2.321 90 E HA 0.601 4.954 4.350 0.004 0.000 0.278 90 E C -1.948 174.131 176.600 -0.868 0.000 0.902 90 E CA -0.559 55.628 56.400 -0.355 0.000 0.758 90 E CB 2.418 31.974 29.700 -0.239 0.000 1.213 90 E HN 0.457 nan 8.360 nan 0.000 0.426 91 Y N 1.554 121.569 120.300 -0.475 0.000 2.457 91 Y HA 0.529 5.082 4.550 0.005 0.000 0.343 91 Y C -0.782 175.050 175.900 -0.114 0.000 0.994 91 Y CA -0.742 57.173 58.100 -0.307 0.000 1.031 91 Y CB 1.320 39.827 38.460 0.079 0.000 1.246 91 Y HN 0.363 nan 8.280 nan 0.000 0.449 92 F N 0.591 120.890 119.950 0.582 0.000 2.603 92 F HA 0.703 5.232 4.527 0.003 0.000 0.317 92 F C -0.592 175.306 175.800 0.163 0.000 1.066 92 F CA -1.201 56.962 58.000 0.272 0.000 0.941 92 F CB 1.341 40.267 39.000 -0.122 0.000 1.291 92 F HN 0.419 nan 8.300 nan 0.000 0.472 93 c N 1.260 119.880 118.600 0.034 0.000 2.408 93 c HA 0.973 5.545 4.570 0.004 0.000 0.321 93 c C -0.045 174.086 174.090 0.069 0.000 1.245 93 c CA 0.005 56.083 56.329 -0.418 0.000 1.523 93 c CB 0.362 42.276 42.510 -0.993 0.000 2.178 93 c HN 1.136 nan 8.230 nan 0.000 0.488 94 G N 3.583 112.393 108.800 0.016 0.000 2.576 94 G HA2 0.586 4.548 3.960 0.004 0.000 0.290 94 G HA3 0.586 4.548 3.960 0.004 0.000 0.290 94 G C -2.083 172.697 174.900 -0.201 0.000 1.442 94 G CA -0.276 44.714 45.100 -0.183 0.000 0.792 94 G HN 0.908 nan 8.290 nan 0.000 0.491 95 E N 0.075 120.121 120.200 -0.257 0.000 2.292 95 E HA 0.547 4.900 4.350 0.004 0.000 0.272 95 E C -1.163 175.318 176.600 -0.197 0.000 0.881 95 E CA -0.705 55.583 56.400 -0.186 0.000 0.754 95 E CB 2.642 32.236 29.700 -0.177 0.000 1.201 95 E HN 0.313 nan 8.360 nan 0.000 0.425 96 V N 3.296 123.123 119.914 -0.145 0.000 2.614 96 V HA 0.175 4.298 4.120 0.004 0.000 0.291 96 V C -0.056 175.967 176.094 -0.117 0.000 1.049 96 V CA 0.401 62.622 62.300 -0.133 0.000 1.038 96 V CB 1.084 32.854 31.823 -0.089 0.000 0.980 96 V HN 0.781 nan 8.190 nan 0.000 0.481 97 E N 3.697 123.829 120.200 -0.113 0.000 2.432 97 E HA 0.489 4.841 4.350 0.004 0.000 0.272 97 E C 0.598 177.151 176.600 -0.078 0.000 0.937 97 E CA 0.360 56.703 56.400 -0.095 0.000 0.812 97 E CB 0.871 30.511 29.700 -0.101 0.000 1.377 97 E HN 0.854 nan 8.360 nan 0.000 0.399 98 G N 4.259 113.020 108.800 -0.065 0.000 2.774 98 G HA2 -0.377 3.586 3.960 0.004 0.000 0.342 98 G HA3 -0.377 3.586 3.960 0.004 0.000 0.342 98 G C 0.559 175.424 174.900 -0.057 0.000 1.185 98 G CA 1.272 46.340 45.100 -0.055 0.000 0.956 98 G HN 0.900 nan 8.290 nan 0.000 0.561 99 I N -1.230 119.306 120.570 -0.057 0.000 3.817 99 I HA 0.652 4.824 4.170 0.004 0.000 0.325 99 I C -0.150 175.929 176.117 -0.065 0.000 1.550 99 I CA -0.644 60.624 61.300 -0.053 0.000 1.100 99 I CB 0.691 38.667 38.000 -0.039 0.000 1.216 99 I HN 0.301 nan 8.210 nan 0.000 0.481 100 I N 1.308 121.826 120.570 -0.087 0.000 2.865 100 I HA 0.499 4.672 4.170 0.004 0.000 0.302 100 I C -0.843 175.177 176.117 -0.162 0.000 1.140 100 I CA -0.916 60.319 61.300 -0.110 0.000 1.021 100 I CB 3.080 41.024 38.000 -0.094 0.000 1.233 100 I HN 0.071 nan 8.210 nan 0.000 0.427 101 I N 3.792 124.216 120.570 -0.243 0.000 2.693 101 I HA 0.388 4.561 4.170 0.004 0.000 0.303 101 I C -0.779 175.076 176.117 -0.437 0.000 1.025 101 I CA -0.665 60.409 61.300 -0.377 0.000 1.086 101 I CB 1.695 39.401 38.000 -0.491 0.000 1.268 101 I HN 0.473 nan 8.210 nan 0.000 0.440 102 K N 6.477 126.612 120.400 -0.441 0.000 2.483 102 K HA 0.375 4.698 4.320 0.004 0.000 0.256 102 K C -1.590 174.793 176.600 -0.362 0.000 0.961 102 K CA -0.408 55.683 56.287 -0.328 0.000 0.873 102 K CB 1.389 33.781 32.500 -0.179 0.000 1.107 102 K HN 0.288 nan 8.250 nan 0.000 0.432 103 F N 2.082 121.958 119.950 -0.123 0.000 2.413 103 F HA 0.056 4.585 4.527 0.003 0.000 0.359 103 F C 1.742 177.496 175.800 -0.076 0.000 1.122 103 F CA -0.244 57.687 58.000 -0.116 0.000 1.160 103 F CB 0.866 39.754 39.000 -0.186 0.000 1.146 103 F HN 0.576 nan 8.300 nan 0.000 0.514 104 T N -1.769 112.834 114.554 0.081 0.000 3.023 104 T HA 0.104 4.456 4.350 0.004 0.000 0.266 104 T C 0.673 175.418 174.700 0.075 0.000 1.093 104 T CA 0.836 62.960 62.100 0.040 0.000 1.129 104 T CB -0.173 68.691 68.868 -0.006 0.000 0.899 104 T HN 0.531 nan 8.240 nan 0.000 0.491 105 S N -1.207 114.562 115.700 0.116 0.000 2.714 105 S HA 0.764 5.236 4.470 0.004 0.000 0.280 105 S C -0.391 174.355 174.600 0.243 0.000 1.200 105 S CA -0.533 57.757 58.200 0.151 0.000 0.900 105 S CB 1.358 64.641 63.200 0.139 0.000 1.235 105 S HN 1.094 nan 8.310 nan 0.000 0.512 106 G N -0.821 108.166 108.800 0.312 0.000 2.317 106 G HA2 0.495 4.457 3.960 0.004 0.000 0.293 106 G HA3 0.495 4.457 3.960 0.004 0.000 0.293 106 G C -1.764 173.382 174.900 0.410 0.000 1.287 106 G CA -0.032 45.346 45.100 0.462 0.000 0.850 106 G HN 1.013 nan 8.290 nan 0.000 0.515 107 T N -0.069 114.726 114.554 0.401 0.000 2.971 107 T HA 0.527 4.879 4.350 0.004 0.000 0.304 107 T C -0.222 174.619 174.700 0.234 0.000 1.038 107 T CA -0.608 61.676 62.100 0.307 0.000 1.007 107 T CB 1.700 70.741 68.868 0.289 0.000 1.055 107 T HN 0.731 nan 8.240 nan 0.000 0.451 108 R N 3.894 124.487 120.500 0.155 0.000 2.870 108 R HA 0.409 4.751 4.340 0.004 0.000 0.254 108 R C -0.405 175.940 176.300 0.074 0.000 1.392 108 R CA -0.611 55.557 56.100 0.112 0.000 1.322 108 R CB -0.495 29.857 30.300 0.088 0.000 1.205 108 R HN 0.371 nan 8.270 nan 0.000 0.597 109 L N 4.193 125.485 121.223 0.115 0.000 2.499 109 L HA 0.058 4.400 4.340 0.004 0.000 0.273 109 L C -0.188 176.709 176.870 0.046 0.000 1.195 109 L CA 1.101 55.966 54.840 0.042 0.000 0.882 109 L CB 0.608 42.712 42.059 0.075 0.000 1.133 109 L HN 0.782 nan 8.230 nan 0.000 0.483 110 Q N 3.314 123.089 119.800 -0.041 0.000 2.687 110 Q HA 0.465 4.807 4.340 0.004 0.000 0.305 110 Q C -1.672 174.269 176.000 -0.098 0.000 1.006 110 Q CA -0.819 55.007 55.803 0.038 0.000 0.763 110 Q CB 1.481 30.244 28.738 0.042 0.000 1.506 110 Q HN 0.409 nan 8.270 nan 0.000 0.459 111 F N 0.248 120.186 119.950 -0.021 0.000 2.460 111 F HA 0.360 4.889 4.527 0.004 0.000 0.341 111 F C 0.589 176.375 175.800 -0.024 0.000 1.130 111 F CA -0.013 57.975 58.000 -0.019 0.000 0.962 111 F CB 1.769 40.758 39.000 -0.017 0.000 1.171 111 F HN 1.039 nan 8.300 nan 0.000 0.436 112 E N 1.475 121.725 120.200 0.083 0.000 3.965 112 E HA -0.078 4.275 4.350 0.004 0.000 0.446 112 E C 0.194 176.821 176.600 0.044 0.000 0.478 112 E CA 0.300 56.766 56.400 0.110 0.000 1.491 112 E CB -1.142 28.668 29.700 0.183 0.000 2.027 112 E HN 0.777 nan 8.360 nan 0.000 0.297 113 G N 1.238 110.051 108.800 0.021 0.000 2.530 113 G HA2 0.517 4.479 3.960 0.004 0.000 0.313 113 G HA3 0.517 4.479 3.960 0.004 0.000 0.313 113 G C -0.483 174.433 174.900 0.027 0.000 0.971 113 G CA 0.623 45.741 45.100 0.030 0.000 1.237 113 G HN 0.066 nan 8.290 nan 0.000 0.446 114 S N 0.666 116.390 115.700 0.039 0.000 2.541 114 S HA 0.227 4.700 4.470 0.004 0.000 0.271 114 S C -0.304 174.304 174.600 0.013 0.000 1.133 114 S CA -1.222 56.991 58.200 0.023 0.000 0.876 114 S CB 1.480 64.695 63.200 0.026 0.000 1.105 114 S HN 0.750 nan 8.310 nan 0.000 0.470 115 N N 0.838 119.538 118.700 0.000 0.000 2.374 115 N HA -0.060 4.683 4.740 0.004 0.000 0.298 115 N C -0.379 175.133 175.510 0.003 0.000 1.273 115 N CA 0.058 53.106 53.050 -0.003 0.000 1.093 115 N CB -0.281 38.202 38.487 -0.006 0.000 1.486 115 N HN 0.713 nan 8.380 nan 0.000 0.488 116 E N 1.371 121.575 120.200 0.008 0.000 2.104 116 E HA 0.411 4.763 4.350 0.004 0.000 0.278 116 E C 0.318 176.919 176.600 0.003 0.000 1.127 116 E CA -0.110 56.296 56.400 0.010 0.000 0.897 116 E CB -0.315 29.397 29.700 0.021 0.000 1.043 116 E HN 0.762 nan 8.360 nan 0.000 0.410 117 G N 1.933 110.733 108.800 0.001 0.000 2.362 117 G HA2 0.064 4.027 3.960 0.004 0.000 0.288 117 G HA3 0.064 4.027 3.960 0.004 0.000 0.288 117 G C -0.149 174.750 174.900 -0.002 0.000 1.305 117 G CA 0.008 45.107 45.100 -0.002 0.000 0.910 117 G HN 0.545 nan 8.290 nan 0.000 0.518 118 S N -1.191 114.507 115.700 -0.003 0.000 3.792 118 S HA 0.234 4.706 4.470 0.004 0.000 0.229 118 S C 1.121 175.719 174.600 -0.004 0.000 1.118 118 S CA 1.025 59.224 58.200 -0.003 0.000 0.877 118 S CB -0.076 63.122 63.200 -0.003 0.000 1.077 118 S HN 0.621 nan 8.310 nan 0.000 0.546 119 K N 3.002 123.399 120.400 -0.004 0.000 3.387 119 K HA 0.156 4.479 4.320 0.004 0.000 0.300 119 K C 1.298 177.894 176.600 -0.006 0.000 0.980 119 K CA 0.395 56.679 56.287 -0.005 0.000 1.098 119 K CB -0.393 32.104 32.500 -0.005 0.000 1.227 119 K HN 0.590 nan 8.250 nan 0.000 0.367 120 S N -1.029 114.668 115.700 -0.006 0.000 2.354 120 S HA -0.118 4.354 4.470 0.004 0.000 0.219 120 S C 0.975 175.571 174.600 -0.007 0.000 1.035 120 S CA 0.572 58.768 58.200 -0.007 0.000 1.037 120 S CB 0.004 63.200 63.200 -0.006 0.000 0.956 120 S HN 0.192 nan 8.310 nan 0.000 0.428 121 S N 0.301 115.998 115.700 -0.006 0.000 2.647 121 S HA 0.379 4.851 4.470 0.004 0.000 0.300 121 S C 0.073 174.670 174.600 -0.005 0.000 1.129 121 S CA -0.673 57.524 58.200 -0.005 0.000 1.029 121 S CB 1.638 64.835 63.200 -0.005 0.000 1.007 121 S HN 0.328 nan 8.310 nan 0.000 0.484 122 D N 3.772 124.169 120.400 -0.005 0.000 2.191 122 D HA 0.016 4.658 4.640 0.004 0.000 0.190 122 D C 0.734 177.032 176.300 -0.003 0.000 1.007 122 D CA 2.474 56.472 54.000 -0.004 0.000 0.865 122 D CB 0.038 40.836 40.800 -0.004 0.000 0.929 122 D HN 0.879 nan 8.370 nan 0.000 0.447 123 G N -1.796 107.002 108.800 -0.003 0.000 2.368 123 G HA2 0.427 4.389 3.960 0.004 0.000 0.303 123 G HA3 0.427 4.389 3.960 0.004 0.000 0.303 123 G C -1.181 173.717 174.900 -0.003 0.000 1.590 123 G CA -0.050 45.049 45.100 -0.003 0.000 0.938 123 G HN 0.247 nan 8.290 nan 0.000 0.675 124 E N -1.527 118.672 120.200 -0.002 0.000 1.303 124 E HA 0.481 4.833 4.350 0.004 0.000 0.194 124 E C 1.068 177.667 176.600 -0.002 0.000 2.170 124 E CA 0.748 57.147 56.400 -0.002 0.000 1.267 124 E CB -0.541 29.158 29.700 -0.002 0.000 1.182 124 E HN 1.234 nan 8.360 nan 0.000 0.737 125 G N -0.202 108.597 108.800 -0.001 0.000 2.724 125 G HA2 0.120 4.082 3.960 0.004 0.000 0.217 125 G HA3 0.120 4.082 3.960 0.004 0.000 0.217 125 G C 0.961 175.860 174.900 -0.002 0.000 1.251 125 G CA 1.069 46.168 45.100 -0.001 0.000 0.867 125 G HN 0.446 nan 8.290 nan 0.000 0.590 126 S N 0.543 116.242 115.700 -0.002 0.000 2.294 126 S HA 0.272 4.745 4.470 0.004 0.000 0.182 126 S C 1.301 175.900 174.600 -0.002 0.000 1.053 126 S CA 0.813 59.012 58.200 -0.001 0.000 1.161 126 S CB -0.583 62.617 63.200 -0.001 0.000 0.890 126 S HN 0.812 nan 8.310 nan 0.000 0.448 127 S N -0.989 114.710 115.700 -0.002 0.000 2.751 127 S HA 0.834 5.306 4.470 0.004 0.000 0.310 127 S C -0.517 174.082 174.600 -0.001 0.000 1.128 127 S CA -0.614 57.586 58.200 -0.002 0.000 0.931 127 S CB 1.287 64.486 63.200 -0.002 0.000 1.177 127 S HN 0.919 nan 8.310 nan 0.000 0.530 128 C N 0.000 119.300 119.300 -0.001 0.000 2.653 128 C HA 0.000 4.462 4.460 0.004 0.000 0.325 128 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 128 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568