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 3me7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLGTYVPGDI TLVDSYGNEF QLKNLKGKPI ILSPIYTHcR AAcPLITKSL DATA SEQUENCE LKVIPKLGTP GKDFWVITFT FDPKDTLEDI KRFQKEYGID GKGWKVVKAK DATA SEQUENCE TSEDLFKLLD AIDFRFMTAX XXXIHPNVVV VLSPELQIKD YIYGVNYNYL DATA SEQUENCE EFVNALRLAR GE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.709 174.600 0.182 0.000 1.055 2 S CA 0.000 58.304 58.200 0.173 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 L N 1.970 123.306 121.223 0.187 0.000 2.578 3 L HA 0.418 4.762 4.340 0.006 0.000 0.279 3 L C 1.758 178.627 176.870 -0.002 0.000 1.227 3 L CA 1.459 56.348 54.840 0.082 0.000 0.900 3 L CB -0.301 41.803 42.059 0.074 0.000 1.144 3 L HN 1.486 nan 8.230 nan 0.000 0.496 4 G N 1.813 110.563 108.800 -0.083 0.000 2.241 4 G HA2 -0.268 3.696 3.960 0.006 0.000 0.244 4 G HA3 -0.268 3.696 3.960 0.006 0.000 0.244 4 G C 0.462 175.253 174.900 -0.181 0.000 0.998 4 G CA 0.145 45.163 45.100 -0.137 0.000 0.621 4 G HN 0.554 nan 8.290 nan 0.000 0.519 5 T N 1.319 115.812 114.554 -0.102 0.000 2.916 5 T HA 0.407 4.761 4.350 0.006 0.000 0.303 5 T C -0.079 174.531 174.700 -0.149 0.000 1.025 5 T CA 0.342 62.415 62.100 -0.046 0.000 1.142 5 T CB 0.506 69.381 68.868 0.011 0.000 0.947 5 T HN 0.220 nan 8.240 nan 0.000 0.544 6 Y N 1.985 122.278 120.300 -0.012 0.000 2.350 6 Y HA 0.328 4.881 4.550 0.006 0.000 0.340 6 Y C 0.534 176.414 175.900 -0.033 0.000 1.006 6 Y CA -0.819 57.266 58.100 -0.024 0.000 1.166 6 Y CB 0.579 39.030 38.460 -0.016 0.000 1.168 6 Y HN 0.301 nan 8.280 nan 0.000 0.502 7 V N 6.905 126.855 119.914 0.060 0.000 2.529 7 V HA 0.057 4.180 4.120 0.006 0.000 0.292 7 V C -1.999 174.108 176.094 0.022 0.000 1.028 7 V CA -1.812 60.488 62.300 -0.000 0.000 1.074 7 V CB 0.162 31.938 31.823 -0.078 0.000 0.958 7 V HN 0.611 nan 8.190 nan 0.000 0.481 8 P HA 0.041 nan 4.420 nan 0.000 0.261 8 P C 1.067 178.352 177.300 -0.025 0.000 1.183 8 P CA 0.492 63.592 63.100 -0.001 0.000 0.761 8 P CB 0.647 32.341 31.700 -0.010 0.000 0.785 9 G N 3.146 111.937 108.800 -0.015 0.000 2.471 9 G HA2 -0.195 3.769 3.960 0.006 0.000 0.219 9 G HA3 -0.195 3.769 3.960 0.006 0.000 0.219 9 G C 0.868 175.743 174.900 -0.041 0.000 1.125 9 G CA 0.358 45.445 45.100 -0.022 0.000 0.775 9 G HN 0.549 nan 8.290 nan 0.000 0.548 10 D N 0.288 120.664 120.400 -0.039 0.000 2.349 10 D HA 0.006 4.650 4.640 0.006 0.000 0.224 10 D C 0.993 177.253 176.300 -0.066 0.000 1.029 10 D CA -0.506 53.468 54.000 -0.044 0.000 0.879 10 D CB -0.436 40.346 40.800 -0.029 0.000 0.906 10 D HN 0.278 nan 8.370 nan 0.000 0.528 11 I N 1.446 121.964 120.570 -0.087 0.000 2.741 11 I HA -0.070 4.104 4.170 0.006 0.000 0.288 11 I C 0.242 176.256 176.117 -0.172 0.000 1.192 11 I CA 0.659 61.888 61.300 -0.118 0.000 1.426 11 I CB 0.359 38.270 38.000 -0.149 0.000 1.367 11 I HN -0.158 nan 8.210 nan 0.000 0.563 12 T N 8.035 122.496 114.554 -0.154 0.000 2.767 12 T HA 0.601 4.955 4.350 0.006 0.000 0.284 12 T C -0.085 174.472 174.700 -0.238 0.000 0.973 12 T CA -0.490 61.490 62.100 -0.200 0.000 0.996 12 T CB 0.725 69.524 68.868 -0.114 0.000 0.927 12 T HN 0.272 nan 8.240 nan 0.000 0.456 13 L N 2.538 123.493 121.223 -0.446 0.000 2.319 13 L HA 0.821 5.165 4.340 0.006 0.000 0.267 13 L C -0.703 175.995 176.870 -0.286 0.000 1.011 13 L CA -1.335 53.253 54.840 -0.420 0.000 0.818 13 L CB 1.940 43.571 42.059 -0.713 0.000 1.316 13 L HN 0.291 nan 8.230 nan 0.000 0.432 14 V N 0.273 120.157 119.914 -0.049 0.000 2.483 14 V HA 0.262 4.385 4.120 0.006 0.000 0.297 14 V C -0.701 175.512 176.094 0.198 0.000 1.027 14 V CA -0.835 61.522 62.300 0.095 0.000 0.855 14 V CB 1.654 33.508 31.823 0.052 0.000 0.995 14 V HN 0.846 nan 8.190 nan 0.000 0.424 15 D N 3.215 123.810 120.400 0.325 0.000 2.433 15 D HA 0.116 4.759 4.640 0.006 0.000 0.255 15 D C 1.340 177.745 176.300 0.175 0.000 1.226 15 D CA 0.078 54.254 54.000 0.294 0.000 1.015 15 D CB 0.904 41.899 40.800 0.324 0.000 1.091 15 D HN 0.467 nan 8.370 nan 0.000 0.527 16 S N -1.522 114.247 115.700 0.116 0.000 2.555 16 S HA -0.122 4.352 4.470 0.006 0.000 0.230 16 S C 1.117 175.575 174.600 -0.236 0.000 0.978 16 S CA 0.249 58.406 58.200 -0.071 0.000 0.934 16 S CB -0.808 62.311 63.200 -0.135 0.000 0.766 16 S HN 0.536 nan 8.310 nan 0.000 0.533 17 Y N 1.361 121.698 120.300 0.061 0.000 2.457 17 Y HA 0.425 4.979 4.550 0.006 0.000 0.263 17 Y C 1.944 177.871 175.900 0.045 0.000 1.164 17 Y CA -0.172 57.955 58.100 0.045 0.000 1.274 17 Y CB -0.008 38.473 38.460 0.036 0.000 1.097 17 Y HN 0.392 nan 8.280 nan 0.000 0.523 18 G N 0.076 108.974 108.800 0.164 0.000 2.176 18 G HA2 -0.282 3.681 3.960 0.006 0.000 0.253 18 G HA3 -0.282 3.681 3.960 0.006 0.000 0.253 18 G C -0.167 174.816 174.900 0.138 0.000 0.979 18 G CA -0.242 44.931 45.100 0.122 0.000 0.641 18 G HN 0.287 nan 8.290 nan 0.000 0.530 19 N N 1.801 120.608 118.700 0.180 0.000 2.452 19 N HA 0.266 5.009 4.740 0.006 0.000 0.266 19 N C 0.165 175.822 175.510 0.245 0.000 1.175 19 N CA 0.491 53.641 53.050 0.166 0.000 0.945 19 N CB 0.659 39.218 38.487 0.119 0.000 1.063 19 N HN 0.587 nan 8.380 nan 0.000 0.472 20 E N 1.849 122.164 120.200 0.191 0.000 2.249 20 E HA 0.425 4.779 4.350 0.006 0.000 0.280 20 E C -0.557 176.204 176.600 0.268 0.000 1.016 20 E CA -0.429 56.077 56.400 0.175 0.000 0.830 20 E CB 0.918 30.662 29.700 0.073 0.000 1.081 20 E HN 0.476 nan 8.360 nan 0.000 0.395 21 F N -1.090 118.851 119.950 -0.015 0.000 2.693 21 F HA 0.368 4.897 4.527 0.003 0.000 0.309 21 F C -1.010 174.765 175.800 -0.040 0.000 1.129 21 F CA -1.194 56.785 58.000 -0.036 0.000 0.948 21 F CB 0.903 39.866 39.000 -0.062 0.000 1.315 21 F HN 0.191 nan 8.300 nan 0.000 0.447 22 Q N 1.850 121.618 119.800 -0.054 0.000 2.227 22 Q HA 0.362 4.706 4.340 0.006 0.000 0.245 22 Q C 0.751 176.692 176.000 -0.098 0.000 0.926 22 Q CA -0.907 54.805 55.803 -0.152 0.000 0.895 22 Q CB 2.412 31.115 28.738 -0.057 0.000 1.230 22 Q HN 0.895 nan 8.270 nan 0.000 0.450 23 L N 3.406 124.528 121.223 -0.168 0.000 2.079 23 L HA -0.252 4.092 4.340 0.006 0.000 0.210 23 L C 2.020 178.892 176.870 0.004 0.000 1.081 23 L CA 2.035 56.823 54.840 -0.087 0.000 0.752 23 L CB -0.431 41.550 42.059 -0.131 0.000 0.896 23 L HN 0.670 nan 8.230 nan 0.000 0.433 24 K N -1.236 119.164 120.400 0.001 0.000 2.281 24 K HA -0.242 4.081 4.320 0.006 0.000 0.203 24 K C 1.802 178.426 176.600 0.041 0.000 1.046 24 K CA 1.962 58.263 56.287 0.023 0.000 0.938 24 K CB -0.935 31.573 32.500 0.014 0.000 0.737 24 K HN 0.481 nan 8.250 nan 0.000 0.458 25 N N 0.596 119.337 118.700 0.068 0.000 2.443 25 N HA -0.052 4.691 4.740 0.006 0.000 0.184 25 N C 1.143 176.630 175.510 -0.037 0.000 1.037 25 N CA 0.463 53.542 53.050 0.049 0.000 0.896 25 N CB -0.008 38.551 38.487 0.120 0.000 0.959 25 N HN 0.228 nan 8.380 nan 0.000 0.442 26 L N 0.077 121.260 121.223 -0.067 0.000 2.592 26 L HA 0.123 4.466 4.340 0.006 0.000 0.227 26 L C 0.306 177.259 176.870 0.137 0.000 1.127 26 L CA 0.028 54.746 54.840 -0.203 0.000 0.884 26 L CB -0.025 41.804 42.059 -0.384 0.000 1.065 26 L HN 0.031 nan 8.230 nan 0.000 0.457 27 K N 0.534 121.008 120.400 0.122 0.000 2.469 27 K HA 0.219 4.543 4.320 0.006 0.000 0.274 27 K C 1.102 177.821 176.600 0.199 0.000 0.983 27 K CA 0.902 57.279 56.287 0.151 0.000 0.974 27 K CB 0.404 32.962 32.500 0.096 0.000 0.913 27 K HN 0.204 nan 8.250 nan 0.000 0.493 28 G N 1.572 110.474 108.800 0.169 0.000 2.231 28 G HA2 -0.198 3.766 3.960 0.006 0.000 0.206 28 G HA3 -0.198 3.766 3.960 0.006 0.000 0.206 28 G C -0.427 174.536 174.900 0.105 0.000 0.996 28 G CA -0.313 44.865 45.100 0.130 0.000 0.645 28 G HN 0.495 nan 8.290 nan 0.000 0.498 29 K N 0.467 120.958 120.400 0.150 0.000 2.477 29 K HA 0.570 4.893 4.320 0.006 0.000 0.255 29 K C -3.036 173.646 176.600 0.136 0.000 0.952 29 K CA -2.272 54.049 56.287 0.056 0.000 0.826 29 K CB 2.838 35.232 32.500 -0.177 0.000 1.331 29 K HN -0.086 nan 8.250 nan 0.000 0.437 30 P HA 0.082 nan 4.420 nan 0.000 0.268 30 P C -0.819 176.590 177.300 0.182 0.000 1.208 30 P CA 0.146 63.313 63.100 0.111 0.000 0.777 30 P CB 0.422 32.172 31.700 0.084 0.000 0.875 31 I N 2.619 123.265 120.570 0.126 0.000 2.436 31 I HA 0.345 4.519 4.170 0.006 0.000 0.289 31 I C -0.009 176.115 176.117 0.012 0.000 1.010 31 I CA -0.548 60.841 61.300 0.149 0.000 1.098 31 I CB 1.399 39.477 38.000 0.131 0.000 1.266 31 I HN 0.107 nan 8.210 nan 0.000 0.434 32 I N 6.983 127.547 120.570 -0.011 0.000 2.291 32 I HA 0.236 4.410 4.170 0.006 0.000 0.290 32 I C -0.644 175.421 176.117 -0.088 0.000 1.050 32 I CA -0.545 60.693 61.300 -0.104 0.000 1.245 32 I CB 1.181 39.066 38.000 -0.193 0.000 1.405 32 I HN 0.329 nan 8.210 nan 0.000 0.478 33 L N 6.636 127.801 121.223 -0.096 0.000 2.272 33 L HA 0.424 4.768 4.340 0.006 0.000 0.289 33 L C 0.008 176.854 176.870 -0.039 0.000 1.032 33 L CA 0.356 55.151 54.840 -0.076 0.000 0.810 33 L CB 1.590 43.563 42.059 -0.143 0.000 1.205 33 L HN 0.485 nan 8.230 nan 0.000 0.422 34 S N 6.793 122.517 115.700 0.041 0.000 2.622 34 S HA 0.619 5.093 4.470 0.006 0.000 0.283 34 S C -2.659 172.059 174.600 0.196 0.000 1.197 34 S CA -1.351 56.913 58.200 0.106 0.000 1.146 34 S CB 0.523 63.795 63.200 0.120 0.000 1.007 34 S HN 0.469 nan 8.310 nan 0.000 0.478 35 P HA 0.419 nan 4.420 nan 0.000 0.276 35 P C -0.496 177.121 177.300 0.529 0.000 1.243 35 P CA -0.300 63.022 63.100 0.369 0.000 0.768 35 P CB 0.494 32.222 31.700 0.048 0.000 0.856 36 I N -0.666 120.223 120.570 0.533 0.000 3.191 36 I HA 0.593 4.766 4.170 0.006 0.000 0.313 36 I C -1.388 174.863 176.117 0.223 0.000 1.193 36 I CA -1.346 60.184 61.300 0.382 0.000 0.968 36 I CB 1.795 39.845 38.000 0.084 0.000 1.262 36 I HN 0.021 nan 8.210 nan 0.000 0.456 37 Y N 0.850 121.089 120.300 -0.102 0.000 2.387 37 Y HA 0.425 4.979 4.550 0.007 0.000 0.336 37 Y C 1.518 177.326 175.900 -0.153 0.000 1.067 37 Y CA -0.567 57.416 58.100 -0.196 0.000 1.114 37 Y CB 2.186 40.631 38.460 -0.024 0.000 1.208 37 Y HN 0.776 nan 8.280 nan 0.000 0.458 38 T N -2.290 112.172 114.554 -0.153 0.000 3.035 38 T HA 0.056 4.409 4.350 0.006 0.000 0.259 38 T C 0.162 174.854 174.700 -0.012 0.000 1.078 38 T CA 0.700 62.711 62.100 -0.148 0.000 1.132 38 T CB -0.397 68.306 68.868 -0.275 0.000 0.900 38 T HN 0.595 nan 8.240 nan 0.000 0.480 39 H N 0.132 119.268 119.070 0.110 0.000 2.556 39 H HA 0.583 5.143 4.556 0.006 0.000 0.310 39 H C -0.811 174.645 175.328 0.213 0.000 1.057 39 H CA -0.887 55.245 56.048 0.139 0.000 1.264 39 H CB 0.915 30.735 29.762 0.097 0.000 1.404 39 H HN 0.289 nan 8.280 nan 0.000 0.462 40 c N 4.697 123.432 118.600 0.226 0.000 2.369 40 c HA 0.374 4.948 4.570 0.006 0.000 0.322 40 c C 1.204 175.337 174.090 0.072 0.000 1.258 40 c CA -0.564 55.786 56.329 0.034 0.000 1.487 40 c CB 0.585 42.871 42.510 -0.372 0.000 2.165 40 c HN 1.024 nan 8.230 nan 0.000 0.483 41 R N 2.834 123.410 120.500 0.128 0.000 2.123 41 R HA 0.453 4.797 4.340 0.006 0.000 0.209 41 R C 0.520 176.856 176.300 0.061 0.000 1.078 41 R CA 0.936 57.091 56.100 0.092 0.000 1.028 41 R CB 0.291 30.650 30.300 0.097 0.000 0.939 41 R HN 0.782 nan 8.270 nan 0.000 0.463 42 A N -0.598 122.267 122.820 0.074 0.000 2.587 42 A HA 0.624 4.948 4.320 0.006 0.000 0.293 42 A C -0.792 176.830 177.584 0.063 0.000 1.087 42 A CA -0.269 51.801 52.037 0.056 0.000 0.692 42 A CB 1.509 20.544 19.000 0.058 0.000 1.291 42 A HN 0.241 nan 8.150 nan 0.000 0.407 43 A N -0.577 122.269 122.820 0.043 0.000 2.610 43 A HA -0.131 4.192 4.320 0.006 0.000 0.299 43 A C 0.350 177.949 177.584 0.024 0.000 1.487 43 A CA 0.752 52.816 52.037 0.046 0.000 0.743 43 A CB -2.678 16.362 19.000 0.066 0.000 1.070 43 A HN 1.732 nan 8.150 nan 0.000 0.439 44 c N 1.530 120.112 118.600 -0.030 0.000 2.394 44 c HA 0.462 5.035 4.570 0.006 0.000 0.362 44 c C 0.429 174.510 174.090 -0.014 0.000 1.268 44 c CA -0.225 56.047 56.329 -0.096 0.000 1.828 44 c CB 0.287 42.739 42.510 -0.098 0.000 2.442 44 c HN 0.716 nan 8.230 nan 0.000 0.549 45 P HA 0.004 nan 4.420 nan 0.000 0.229 45 P C 0.436 177.768 177.300 0.053 0.000 1.160 45 P CA 0.588 63.717 63.100 0.049 0.000 0.777 45 P CB 0.023 31.772 31.700 0.082 0.000 0.814 46 L N -0.917 120.339 121.223 0.056 0.000 3.677 46 L HA -0.190 4.153 4.340 0.006 0.000 0.464 46 L C 1.475 178.387 176.870 0.072 0.000 1.278 46 L CA -0.208 54.681 54.840 0.082 0.000 0.806 46 L CB -2.081 40.032 42.059 0.089 0.000 1.610 46 L HN 0.034 nan 8.230 nan 0.000 0.867 47 I N -0.493 120.125 120.570 0.080 0.000 2.315 47 I HA -0.237 3.936 4.170 0.006 0.000 0.248 47 I C 2.154 178.321 176.117 0.083 0.000 1.117 47 I CA 2.204 63.555 61.300 0.086 0.000 1.404 47 I CB 0.237 38.309 38.000 0.120 0.000 1.071 47 I HN 0.475 nan 8.210 nan 0.000 0.419 48 T N 0.651 115.235 114.554 0.050 0.000 2.746 48 T HA -0.243 4.111 4.350 0.006 0.000 0.267 48 T C 1.891 176.594 174.700 0.005 0.000 1.039 48 T CA 1.663 63.770 62.100 0.012 0.000 1.142 48 T CB -0.240 68.456 68.868 -0.288 0.000 0.866 48 T HN 0.345 nan 8.240 nan 0.000 0.444 49 K N 0.880 121.291 120.400 0.018 0.000 2.063 49 K HA -0.127 4.197 4.320 0.006 0.000 0.208 49 K C 2.475 179.110 176.600 0.059 0.000 1.048 49 K CA 1.591 57.960 56.287 0.136 0.000 0.928 49 K CB -0.161 32.454 32.500 0.190 0.000 0.713 49 K HN 0.189 nan 8.250 nan 0.000 0.442 50 S N 1.097 116.803 115.700 0.011 0.000 2.371 50 S HA -0.049 4.425 4.470 0.006 0.000 0.224 50 S C 1.862 176.413 174.600 -0.083 0.000 1.029 50 S CA 0.905 59.051 58.200 -0.091 0.000 0.978 50 S CB -0.159 62.976 63.200 -0.107 0.000 0.833 50 S HN 0.255 nan 8.310 nan 0.000 0.466 51 L N 1.152 122.389 121.223 0.023 0.000 2.083 51 L HA -0.091 4.253 4.340 0.006 0.000 0.209 51 L C 2.089 179.082 176.870 0.205 0.000 1.083 51 L CA 0.932 55.803 54.840 0.052 0.000 0.752 51 L CB -0.493 41.666 42.059 0.167 0.000 0.899 51 L HN 0.295 nan 8.230 nan 0.000 0.433 52 L N -0.549 120.841 121.223 0.278 0.000 2.191 52 L HA -0.231 4.113 4.340 0.006 0.000 0.212 52 L C 2.437 179.403 176.870 0.161 0.000 1.103 52 L CA 1.271 56.261 54.840 0.249 0.000 0.769 52 L CB -0.359 41.758 42.059 0.098 0.000 0.908 52 L HN 0.226 nan 8.230 nan 0.000 0.438 53 K N -1.040 119.409 120.400 0.080 0.000 2.243 53 K HA -0.021 4.302 4.320 0.006 0.000 0.201 53 K C 1.911 178.581 176.600 0.117 0.000 1.051 53 K CA 0.654 56.996 56.287 0.093 0.000 0.970 53 K CB 0.241 32.765 32.500 0.040 0.000 0.755 53 K HN 0.126 nan 8.250 nan 0.000 0.465 54 V N 1.291 121.193 119.914 -0.020 0.000 2.492 54 V HA -0.128 3.995 4.120 0.006 0.000 0.241 54 V C 2.088 178.166 176.094 -0.027 0.000 1.041 54 V CA 0.710 62.965 62.300 -0.076 0.000 1.057 54 V CB -0.158 31.361 31.823 -0.506 0.000 0.711 54 V HN 0.172 nan 8.190 nan 0.000 0.468 55 I N 0.960 121.490 120.570 -0.067 0.000 2.113 55 I HA -0.183 3.990 4.170 0.006 0.000 0.242 55 I C 0.003 176.237 176.117 0.196 0.000 1.064 55 I CA 2.212 63.524 61.300 0.021 0.000 1.320 55 I CB -2.550 35.504 38.000 0.091 0.000 1.028 55 I HN 0.339 nan 8.210 nan 0.000 0.406 56 P HA -0.122 nan 4.420 nan 0.000 0.220 56 P C 1.429 178.812 177.300 0.137 0.000 1.148 56 P CA 1.220 64.425 63.100 0.175 0.000 0.803 56 P CB -0.078 31.711 31.700 0.148 0.000 0.782 57 K N -0.494 119.988 120.400 0.137 0.000 2.217 57 K HA 0.054 4.378 4.320 0.006 0.000 0.202 57 K C 2.009 178.669 176.600 0.101 0.000 1.051 57 K CA 0.886 57.223 56.287 0.084 0.000 0.952 57 K CB -0.887 31.642 32.500 0.049 0.000 0.736 57 K HN 0.291 nan 8.250 nan 0.000 0.453 58 L N -0.380 120.940 121.223 0.161 0.000 2.109 58 L HA -0.018 4.325 4.340 0.006 0.000 0.207 58 L C 1.396 178.437 176.870 0.285 0.000 1.086 58 L CA 0.902 55.861 54.840 0.198 0.000 0.760 58 L CB -0.263 41.871 42.059 0.125 0.000 0.910 58 L HN 0.299 nan 8.230 nan 0.000 0.437 59 G N -1.484 107.494 108.800 0.296 0.000 2.367 59 G HA2 0.113 4.076 3.960 0.006 0.000 0.272 59 G HA3 0.113 4.076 3.960 0.006 0.000 0.272 59 G C -1.268 173.581 174.900 -0.086 0.000 1.271 59 G CA -0.599 44.565 45.100 0.107 0.000 0.893 59 G HN -0.237 nan 8.290 nan 0.000 0.485 60 T N 3.145 117.488 114.554 -0.352 0.000 2.770 60 T HA 0.605 4.959 4.350 0.006 0.000 0.297 60 T C -2.613 171.708 174.700 -0.632 0.000 0.997 60 T CA -0.714 61.180 62.100 -0.344 0.000 0.949 60 T CB 1.677 70.407 68.868 -0.229 0.000 0.941 60 T HN 0.295 nan 8.240 nan 0.000 0.457 61 P HA 0.218 nan 4.420 nan 0.000 0.265 61 P C 1.132 178.237 177.300 -0.325 0.000 1.193 61 P CA 0.858 63.730 63.100 -0.379 0.000 0.765 61 P CB 0.405 32.157 31.700 0.086 0.000 0.823 62 G N 2.073 110.576 108.800 -0.495 0.000 2.225 62 G HA2 -0.255 3.709 3.960 0.006 0.000 0.254 62 G HA3 -0.255 3.709 3.960 0.006 0.000 0.254 62 G C 1.074 175.524 174.900 -0.750 0.000 0.988 62 G CA 0.297 44.968 45.100 -0.716 0.000 0.625 62 G HN 0.481 nan 8.290 nan 0.000 0.527 63 K N -0.163 119.876 120.400 -0.602 0.000 2.354 63 K HA 0.214 4.538 4.320 0.006 0.000 0.210 63 K C 1.552 177.882 176.600 -0.450 0.000 1.184 63 K CA 0.919 56.936 56.287 -0.450 0.000 0.880 63 K CB -0.358 31.956 32.500 -0.309 0.000 1.328 63 K HN 0.218 nan 8.250 nan 0.000 0.466 64 D N 0.381 120.459 120.400 -0.538 0.000 2.289 64 D HA 0.068 4.712 4.640 0.006 0.000 0.207 64 D C 0.235 176.373 176.300 -0.269 0.000 0.966 64 D CA 0.622 54.388 54.000 -0.390 0.000 0.868 64 D CB 0.378 40.969 40.800 -0.349 0.000 0.943 64 D HN 0.138 nan 8.370 nan 0.000 0.514 65 F N -2.674 117.118 119.950 -0.263 0.000 2.799 65 F HA 0.454 4.985 4.527 0.006 0.000 0.316 65 F C -1.816 173.800 175.800 -0.306 0.000 1.155 65 F CA -2.143 55.715 58.000 -0.237 0.000 0.916 65 F CB 0.147 39.088 39.000 -0.098 0.000 1.294 65 F HN -0.322 nan 8.300 nan 0.000 0.447 66 W N 1.196 122.628 121.300 0.219 0.000 2.449 66 W HA 0.740 5.404 4.660 0.007 0.000 0.331 66 W C -0.987 175.612 176.519 0.133 0.000 1.119 66 W CA -1.166 56.257 57.345 0.130 0.000 1.240 66 W CB 1.842 31.342 29.460 0.067 0.000 1.251 66 W HN 0.391 nan 8.180 nan 0.000 0.576 67 V N 5.334 125.408 119.914 0.267 0.000 2.409 67 V HA 0.383 4.507 4.120 0.006 0.000 0.291 67 V C -0.317 175.723 176.094 -0.089 0.000 1.020 67 V CA -0.889 61.313 62.300 -0.164 0.000 0.848 67 V CB 1.050 32.353 31.823 -0.866 0.000 0.990 67 V HN 0.275 nan 8.190 nan 0.000 0.430 68 I N 3.544 124.101 120.570 -0.022 0.000 2.420 68 I HA 0.307 4.481 4.170 0.006 0.000 0.282 68 I C 0.367 176.585 176.117 0.168 0.000 1.019 68 I CA -0.084 61.297 61.300 0.135 0.000 1.130 68 I CB 1.603 39.679 38.000 0.128 0.000 1.262 68 I HN 0.500 nan 8.210 nan 0.000 0.454 69 T N 7.119 121.863 114.554 0.316 0.000 2.749 69 T HA 0.332 4.685 4.350 0.006 0.000 0.295 69 T C -0.523 174.328 174.700 0.252 0.000 0.936 69 T CA 0.072 62.358 62.100 0.310 0.000 1.060 69 T CB 0.299 69.433 68.868 0.442 0.000 0.904 69 T HN 0.314 nan 8.240 nan 0.000 0.500 70 F N 3.476 123.457 119.950 0.051 0.000 2.460 70 F HA 0.450 4.980 4.527 0.004 0.000 0.341 70 F C 0.200 176.025 175.800 0.041 0.000 1.130 70 F CA -0.853 57.161 58.000 0.024 0.000 0.962 70 F CB 1.403 40.402 39.000 -0.002 0.000 1.171 70 F HN 0.416 nan 8.300 nan 0.000 0.436 71 T N 6.356 120.535 114.554 -0.626 0.000 2.851 71 T HA 0.214 4.568 4.350 0.006 0.000 0.298 71 T C 0.534 174.649 174.700 -0.974 0.000 0.977 71 T CA -0.171 61.550 62.100 -0.632 0.000 1.126 71 T CB 0.091 68.642 68.868 -0.528 0.000 0.916 71 T HN 0.522 nan 8.240 nan 0.000 0.529 72 F N 2.282 121.855 119.950 -0.628 0.000 2.639 72 F HA 0.459 4.989 4.527 0.005 0.000 0.302 72 F C 0.325 175.928 175.800 -0.327 0.000 1.097 72 F CA -1.288 56.461 58.000 -0.418 0.000 1.294 72 F CB -0.154 38.866 39.000 0.034 0.000 1.027 72 F HN 0.374 nan 8.300 nan 0.000 0.550 73 D N 4.477 124.326 120.400 -0.919 0.000 2.338 73 D HA 0.135 4.778 4.640 0.006 0.000 0.255 73 D C -1.383 174.614 176.300 -0.505 0.000 1.237 73 D CA -2.491 50.849 54.000 -1.101 0.000 0.883 73 D CB 1.497 41.358 40.800 -1.564 0.000 1.087 73 D HN 0.032 nan 8.370 nan 0.000 0.485 74 P HA -0.148 nan 4.420 nan 0.000 0.221 74 P C 0.734 177.953 177.300 -0.135 0.000 1.145 74 P CA 0.982 63.989 63.100 -0.155 0.000 0.795 74 P CB 0.414 32.100 31.700 -0.025 0.000 0.775 75 K N -0.834 119.471 120.400 -0.159 0.000 2.365 75 K HA 0.019 4.342 4.320 0.006 0.000 0.197 75 K C 0.315 176.848 176.600 -0.111 0.000 1.042 75 K CA 0.043 56.268 56.287 -0.104 0.000 0.987 75 K CB -0.212 32.244 32.500 -0.073 0.000 0.779 75 K HN 0.125 nan 8.250 nan 0.000 0.484 76 D N 2.202 122.489 120.400 -0.189 0.000 2.493 76 D HA -0.032 4.611 4.640 0.006 0.000 0.240 76 D C 0.351 176.575 176.300 -0.126 0.000 1.142 76 D CA 0.589 54.485 54.000 -0.172 0.000 0.872 76 D CB 0.970 41.601 40.800 -0.282 0.000 1.173 76 D HN 0.178 nan 8.370 nan 0.000 0.467 77 T N -0.507 113.997 114.554 -0.083 0.000 2.937 77 T HA 0.243 4.597 4.350 0.006 0.000 0.283 77 T C 1.192 175.858 174.700 -0.058 0.000 1.012 77 T CA -0.917 61.148 62.100 -0.058 0.000 0.997 77 T CB 0.921 69.771 68.868 -0.030 0.000 1.136 77 T HN 0.133 nan 8.240 nan 0.000 0.551 78 L N 0.579 121.779 121.223 -0.038 0.000 2.043 78 L HA -0.021 4.323 4.340 0.006 0.000 0.212 78 L C 2.653 179.502 176.870 -0.035 0.000 1.075 78 L CA 2.188 57.011 54.840 -0.030 0.000 0.752 78 L CB -1.085 40.967 42.059 -0.013 0.000 0.891 78 L HN 0.974 nan 8.230 nan 0.000 0.432 79 E N -0.909 119.274 120.200 -0.028 0.000 2.118 79 E HA -0.257 4.096 4.350 0.006 0.000 0.195 79 E C 1.706 178.290 176.600 -0.026 0.000 0.992 79 E CA 1.500 57.886 56.400 -0.024 0.000 0.804 79 E CB -0.042 29.651 29.700 -0.011 0.000 0.741 79 E HN 0.593 nan 8.360 nan 0.000 0.458 80 D N 0.500 120.878 120.400 -0.036 0.000 2.097 80 D HA -0.172 4.471 4.640 0.006 0.000 0.195 80 D C 2.167 178.446 176.300 -0.036 0.000 0.989 80 D CA 1.564 55.528 54.000 -0.059 0.000 0.827 80 D CB -0.314 40.421 40.800 -0.107 0.000 0.966 80 D HN 0.495 nan 8.370 nan 0.000 0.456 81 I N -1.122 119.420 120.570 -0.048 0.000 2.546 81 I HA -0.082 4.091 4.170 0.006 0.000 0.255 81 I C 2.252 178.390 176.117 0.034 0.000 1.163 81 I CA 0.964 62.257 61.300 -0.013 0.000 1.457 81 I CB -0.172 37.798 38.000 -0.051 0.000 1.092 81 I HN -0.185 nan 8.210 nan 0.000 0.434 82 K N 1.642 122.027 120.400 -0.026 0.000 2.057 82 K HA -0.172 4.152 4.320 0.006 0.000 0.206 82 K C 2.533 179.115 176.600 -0.031 0.000 1.050 82 K CA 1.207 57.449 56.287 -0.075 0.000 0.935 82 K CB -0.111 32.326 32.500 -0.104 0.000 0.715 82 K HN 0.297 nan 8.250 nan 0.000 0.439 83 R N -0.275 120.224 120.500 -0.002 0.000 2.081 83 R HA -0.155 4.188 4.340 0.006 0.000 0.235 83 R C 2.205 178.526 176.300 0.036 0.000 1.131 83 R CA 1.568 57.668 56.100 0.001 0.000 0.960 83 R CB -0.381 29.919 30.300 -0.000 0.000 0.856 83 R HN 0.223 nan 8.270 nan 0.000 0.436 84 F N 1.760 121.685 119.950 -0.041 0.000 2.102 84 F HA -0.258 4.272 4.527 0.005 0.000 0.298 84 F C 2.642 178.485 175.800 0.070 0.000 1.105 84 F CA 2.034 60.056 58.000 0.036 0.000 1.239 84 F CB -0.317 38.690 39.000 0.012 0.000 0.991 84 F HN 0.127 nan 8.300 nan 0.000 0.474 85 Q N 0.588 120.506 119.800 0.198 0.000 2.077 85 Q HA -0.275 4.068 4.340 0.006 0.000 0.206 85 Q C 2.220 178.186 176.000 -0.057 0.000 0.989 85 Q CA 2.119 57.964 55.803 0.069 0.000 0.853 85 Q CB -0.174 28.579 28.738 0.026 0.000 0.907 85 Q HN 0.454 nan 8.270 nan 0.000 0.418 86 K N 0.240 120.597 120.400 -0.071 0.000 2.057 86 K HA -0.190 4.134 4.320 0.006 0.000 0.207 86 K C 2.096 178.600 176.600 -0.159 0.000 1.049 86 K CA 1.409 57.637 56.287 -0.097 0.000 0.931 86 K CB -0.161 32.291 32.500 -0.081 0.000 0.714 86 K HN 0.313 nan 8.250 nan 0.000 0.440 87 E N 0.017 120.086 120.200 -0.218 0.000 2.085 87 E HA -0.212 4.141 4.350 0.006 0.000 0.194 87 E C 0.980 177.254 176.600 -0.544 0.000 0.994 87 E CA 1.402 57.575 56.400 -0.379 0.000 0.801 87 E CB 0.049 29.479 29.700 -0.450 0.000 0.743 87 E HN 0.391 nan 8.360 nan 0.000 0.453 88 Y N -0.951 119.102 120.300 -0.412 0.000 2.458 88 Y HA 0.265 4.818 4.550 0.005 0.000 0.256 88 Y C 1.224 176.939 175.900 -0.309 0.000 1.159 88 Y CA 0.290 58.153 58.100 -0.396 0.000 1.261 88 Y CB 1.230 39.357 38.460 -0.554 0.000 1.119 88 Y HN 0.200 nan 8.280 nan 0.000 0.524 89 G N 1.516 110.226 108.800 -0.151 0.000 2.283 89 G HA2 -0.330 3.634 3.960 0.006 0.000 0.280 89 G HA3 -0.330 3.634 3.960 0.006 0.000 0.280 89 G C 0.113 174.921 174.900 -0.154 0.000 1.029 89 G CA 0.122 45.147 45.100 -0.126 0.000 0.840 89 G HN 0.371 nan 8.290 nan 0.000 0.505 90 I N 0.872 121.320 120.570 -0.203 0.000 2.588 90 I HA 0.131 4.304 4.170 0.006 0.000 0.283 90 I C 1.617 177.684 176.117 -0.084 0.000 1.119 90 I CA 0.176 61.292 61.300 -0.306 0.000 1.419 90 I CB 0.848 38.585 38.000 -0.438 0.000 1.394 90 I HN 0.319 nan 8.210 nan 0.000 0.562 91 D N 3.820 124.211 120.400 -0.015 0.000 2.317 91 D HA -0.017 4.627 4.640 0.006 0.000 0.211 91 D C 1.413 177.818 176.300 0.175 0.000 0.966 91 D CA 0.828 54.879 54.000 0.084 0.000 0.876 91 D CB 0.095 40.943 40.800 0.080 0.000 0.927 91 D HN 0.805 nan 8.370 nan 0.000 0.519 92 G N 0.225 109.163 108.800 0.230 0.000 2.162 92 G HA2 -0.368 3.595 3.960 0.006 0.000 0.260 92 G HA3 -0.368 3.595 3.960 0.006 0.000 0.260 92 G C 0.881 175.900 174.900 0.198 0.000 0.976 92 G CA 0.819 46.112 45.100 0.321 0.000 0.655 92 G HN 0.500 nan 8.290 nan 0.000 0.533 93 K N -0.825 119.691 120.400 0.194 0.000 2.467 93 K HA 0.362 4.685 4.320 0.006 0.000 0.231 93 K C 2.552 179.329 176.600 0.295 0.000 1.065 93 K CA 0.333 56.720 56.287 0.166 0.000 1.004 93 K CB -0.432 32.135 32.500 0.111 0.000 1.309 93 K HN 0.195 nan 8.250 nan 0.000 0.462 94 G N 0.206 109.181 108.800 0.291 0.000 2.572 94 G HA2 -0.140 3.823 3.960 0.006 0.000 0.216 94 G HA3 -0.140 3.823 3.960 0.006 0.000 0.216 94 G C -0.265 174.924 174.900 0.481 0.000 1.133 94 G CA -0.008 45.302 45.100 0.351 0.000 0.791 94 G HN 0.243 nan 8.290 nan 0.000 0.538 95 W N 1.875 123.315 121.300 0.233 0.000 2.475 95 W HA 0.657 5.319 4.660 0.004 0.000 0.320 95 W C -0.855 175.788 176.519 0.206 0.000 1.022 95 W CA -1.689 55.795 57.345 0.230 0.000 1.240 95 W CB 0.881 30.456 29.460 0.192 0.000 1.328 95 W HN -0.208 nan 8.180 nan 0.000 0.439 96 K N 3.844 124.626 120.400 0.637 0.000 2.267 96 K HA 0.666 4.990 4.320 0.006 0.000 0.246 96 K C -1.053 175.824 176.600 0.462 0.000 0.954 96 K CA -1.080 55.466 56.287 0.432 0.000 0.824 96 K CB 2.756 35.409 32.500 0.256 0.000 1.167 96 K HN 0.063 nan 8.250 nan 0.000 0.431 97 V N 2.398 122.513 119.914 0.334 0.000 2.417 97 V HA 0.442 4.565 4.120 0.006 0.000 0.291 97 V C -0.329 175.887 176.094 0.205 0.000 1.024 97 V CA -0.789 61.669 62.300 0.263 0.000 0.861 97 V CB 1.260 33.221 31.823 0.230 0.000 0.985 97 V HN 0.639 nan 8.190 nan 0.000 0.436 98 V N 2.619 122.644 119.914 0.185 0.000 3.078 98 V HA 0.853 4.977 4.120 0.006 0.000 0.311 98 V C -0.841 175.296 176.094 0.072 0.000 1.138 98 V CA -0.957 61.456 62.300 0.190 0.000 1.007 98 V CB 2.216 34.224 31.823 0.308 0.000 1.045 98 V HN 0.959 nan 8.190 nan 0.000 0.432 99 K N 2.395 122.818 120.400 0.039 0.000 2.400 99 K HA 0.936 5.260 4.320 0.006 0.000 0.246 99 K C -0.269 176.371 176.600 0.067 0.000 0.995 99 K CA -0.416 55.828 56.287 -0.071 0.000 0.840 99 K CB 2.321 34.748 32.500 -0.121 0.000 1.293 99 K HN 1.375 nan 8.250 nan 0.000 0.445 100 A N 1.355 124.232 122.820 0.096 0.000 2.445 100 A HA 0.082 4.405 4.320 0.006 0.000 0.242 100 A C 0.963 178.550 177.584 0.005 0.000 1.075 100 A CA -0.191 51.908 52.037 0.103 0.000 0.777 100 A CB 0.529 19.601 19.000 0.119 0.000 1.013 100 A HN 0.987 nan 8.150 nan 0.000 0.493 101 K N 0.411 120.800 120.400 -0.017 0.000 2.025 101 K HA -0.063 4.260 4.320 0.006 0.000 0.207 101 K C 0.775 177.369 176.600 -0.009 0.000 1.049 101 K CA 1.765 58.040 56.287 -0.020 0.000 0.933 101 K CB -0.084 32.397 32.500 -0.032 0.000 0.714 101 K HN 0.910 nan 8.250 nan 0.000 0.438 102 T N -3.816 110.738 114.554 -0.001 0.000 2.887 102 T HA 0.266 4.619 4.350 0.006 0.000 0.292 102 T C 0.755 175.476 174.700 0.035 0.000 1.087 102 T CA -0.684 61.425 62.100 0.014 0.000 1.009 102 T CB 1.716 70.594 68.868 0.017 0.000 1.203 102 T HN -0.020 nan 8.240 nan 0.000 0.518 103 S N 0.055 115.795 115.700 0.068 0.000 2.374 103 S HA -0.158 4.316 4.470 0.006 0.000 0.227 103 S C 1.780 176.511 174.600 0.217 0.000 1.037 103 S CA 1.764 60.059 58.200 0.158 0.000 1.024 103 S CB -0.566 62.755 63.200 0.202 0.000 0.861 103 S HN 0.892 nan 8.310 nan 0.000 0.456 104 E N 1.116 121.395 120.200 0.131 0.000 2.077 104 E HA -0.197 4.157 4.350 0.006 0.000 0.193 104 E C 1.360 178.014 176.600 0.090 0.000 0.989 104 E CA 1.348 57.817 56.400 0.115 0.000 0.800 104 E CB -0.053 29.679 29.700 0.054 0.000 0.746 104 E HN 0.414 nan 8.360 nan 0.000 0.452 105 D N 0.562 120.990 120.400 0.046 0.000 2.117 105 D HA -0.179 4.465 4.640 0.006 0.000 0.197 105 D C 2.092 178.400 176.300 0.013 0.000 0.987 105 D CA 0.882 54.888 54.000 0.009 0.000 0.829 105 D CB -0.235 40.555 40.800 -0.015 0.000 0.961 105 D HN 0.221 nan 8.370 nan 0.000 0.460 106 L N 0.268 121.501 121.223 0.016 0.000 1.989 106 L HA -0.163 4.180 4.340 0.006 0.000 0.211 106 L C 2.053 178.834 176.870 -0.149 0.000 1.071 106 L CA 1.658 56.471 54.840 -0.045 0.000 0.749 106 L CB -0.847 41.071 42.059 -0.235 0.000 0.890 106 L HN -0.118 nan 8.230 nan 0.000 0.431 107 F N -0.266 119.714 119.950 0.050 0.000 2.367 107 F HA -0.024 4.507 4.527 0.006 0.000 0.298 107 F C 2.340 178.180 175.800 0.065 0.000 1.094 107 F CA 0.885 58.892 58.000 0.012 0.000 1.409 107 F CB -0.494 38.380 39.000 -0.211 0.000 1.064 107 F HN 0.031 nan 8.300 nan 0.000 0.528 108 K N -0.129 120.365 120.400 0.157 0.000 2.057 108 K HA -0.175 4.149 4.320 0.006 0.000 0.207 108 K C 1.980 178.601 176.600 0.035 0.000 1.049 108 K CA 1.076 57.418 56.287 0.092 0.000 0.931 108 K CB -0.431 32.091 32.500 0.036 0.000 0.714 108 K HN 0.136 nan 8.250 nan 0.000 0.440 109 L N 1.310 122.505 121.223 -0.046 0.000 2.027 109 L HA -0.108 4.235 4.340 0.006 0.000 0.206 109 L C 1.826 178.612 176.870 -0.140 0.000 1.074 109 L CA 1.525 56.255 54.840 -0.184 0.000 0.745 109 L CB -0.430 41.373 42.059 -0.426 0.000 0.898 109 L HN 0.136 nan 8.230 nan 0.000 0.433 110 L N -0.633 120.581 121.223 -0.016 0.000 2.083 110 L HA -0.211 4.133 4.340 0.006 0.000 0.209 110 L C 2.302 179.282 176.870 0.183 0.000 1.083 110 L CA 1.482 56.359 54.840 0.062 0.000 0.752 110 L CB -0.714 41.532 42.059 0.312 0.000 0.899 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 D N 0.147 120.736 120.400 0.315 0.000 2.097 111 D HA -0.170 4.473 4.640 0.006 0.000 0.195 111 D C 2.164 178.532 176.300 0.114 0.000 0.989 111 D CA 1.466 55.625 54.000 0.264 0.000 0.827 111 D CB 0.146 41.150 40.800 0.341 0.000 0.966 111 D HN 0.234 nan 8.370 nan 0.000 0.456 112 A N 0.704 123.562 122.820 0.063 0.000 1.902 112 A HA -0.110 4.214 4.320 0.006 0.000 0.217 112 A C 2.385 179.982 177.584 0.021 0.000 1.181 112 A CA 1.684 53.735 52.037 0.023 0.000 0.623 112 A CB -0.961 18.026 19.000 -0.021 0.000 0.818 112 A HN 0.537 nan 8.150 nan 0.000 0.443 113 I N -4.599 115.957 120.570 -0.023 0.000 3.684 113 I HA 0.179 4.352 4.170 0.006 0.000 0.304 113 I C 0.405 176.664 176.117 0.235 0.000 1.278 113 I CA 0.992 62.318 61.300 0.043 0.000 1.272 113 I CB -0.226 37.654 38.000 -0.198 0.000 1.029 113 I HN 0.229 nan 8.210 nan 0.000 0.458 114 D N 0.619 121.108 120.400 0.148 0.000 2.775 114 D HA -0.216 4.427 4.640 0.006 0.000 0.235 114 D C -0.578 175.840 176.300 0.196 0.000 1.120 114 D CA 0.452 54.523 54.000 0.117 0.000 0.708 114 D CB -1.297 39.545 40.800 0.069 0.000 1.084 114 D HN 0.310 nan 8.370 nan 0.000 0.434 115 F N 0.877 120.766 119.950 -0.102 0.000 2.399 115 F HA 0.371 4.902 4.527 0.007 0.000 0.342 115 F C 1.523 177.187 175.800 -0.227 0.000 1.106 115 F CA -0.704 57.219 58.000 -0.129 0.000 1.196 115 F CB 0.734 39.655 39.000 -0.132 0.000 1.163 115 F HN -0.040 nan 8.300 nan 0.000 0.547 116 R N 2.562 123.006 120.500 -0.093 0.000 2.640 116 R HA 0.066 4.409 4.340 0.006 0.000 0.270 116 R C -1.161 175.162 176.300 0.038 0.000 1.024 116 R CA -0.150 55.863 56.100 -0.145 0.000 1.085 116 R CB 0.122 30.373 30.300 -0.082 0.000 0.963 116 R HN 0.285 nan 8.270 nan 0.000 0.426 117 F N 5.424 125.497 119.950 0.204 0.000 2.439 117 F HA 0.241 4.771 4.527 0.006 0.000 0.356 117 F C 0.558 176.490 175.800 0.220 0.000 1.161 117 F CA -0.168 58.003 58.000 0.286 0.000 1.151 117 F CB 0.218 39.373 39.000 0.259 0.000 1.222 117 F HN 0.349 nan 8.300 nan 0.000 0.558 118 M N 1.814 121.667 119.600 0.422 0.000 2.513 118 M HA 0.523 5.007 4.480 0.006 0.000 0.291 118 M C -0.066 176.374 176.300 0.234 0.000 1.190 118 M CA -0.381 55.072 55.300 0.254 0.000 0.960 118 M CB 1.597 34.306 32.600 0.181 0.000 1.517 118 M HN 0.360 nan 8.290 nan 0.000 0.499 119 T N 0.405 115.045 114.554 0.143 0.000 2.861 119 T HA 0.745 5.099 4.350 0.006 0.000 0.287 119 T C -0.768 173.976 174.700 0.073 0.000 1.003 119 T CA -0.854 61.317 62.100 0.119 0.000 0.977 119 T CB 1.768 70.691 68.868 0.091 0.000 0.996 119 T HN 0.725 nan 8.240 nan 0.000 0.448 126 H N 5.483 124.510 119.070 -0.072 0.000 3.026 126 H HA 0.183 4.742 4.556 0.006 0.000 0.289 126 H C -2.170 173.183 175.328 0.043 0.000 1.022 126 H CA -1.096 54.925 56.048 -0.045 0.000 1.477 126 H CB 0.362 30.100 29.762 -0.040 0.000 1.510 126 H HN 0.190 nan 8.280 nan 0.000 0.535 127 P HA 0.023 nan 4.420 nan 0.000 0.269 127 P C 0.134 177.544 177.300 0.182 0.000 1.215 127 P CA -0.049 63.116 63.100 0.108 0.000 0.780 127 P CB 0.816 32.498 31.700 -0.030 0.000 0.898 128 N N 0.656 119.444 118.700 0.146 0.000 2.757 128 N HA 0.379 5.122 4.740 0.006 0.000 0.296 128 N C -1.696 173.899 175.510 0.141 0.000 1.874 128 N CA -0.266 52.876 53.050 0.152 0.000 0.885 128 N CB 0.400 38.966 38.487 0.132 0.000 1.242 128 N HN 0.085 nan 8.380 nan 0.000 0.488 129 V N 1.555 121.542 119.914 0.122 0.000 2.841 129 V HA 0.545 4.669 4.120 0.006 0.000 0.310 129 V C -1.099 175.017 176.094 0.037 0.000 1.090 129 V CA -0.434 61.857 62.300 -0.015 0.000 0.930 129 V CB 2.215 33.977 31.823 -0.102 0.000 1.014 129 V HN -0.071 nan 8.190 nan 0.000 0.425 130 V N 6.370 126.233 119.914 -0.085 0.000 2.513 130 V HA 0.584 4.707 4.120 0.006 0.000 0.299 130 V C -0.383 175.586 176.094 -0.209 0.000 1.035 130 V CA -0.530 61.720 62.300 -0.084 0.000 0.889 130 V CB 1.980 33.780 31.823 -0.039 0.000 0.988 130 V HN 0.691 nan 8.190 nan 0.000 0.440 131 V N 5.188 124.968 119.914 -0.224 0.000 2.435 131 V HA 0.499 4.622 4.120 0.006 0.000 0.290 131 V C -0.227 175.669 176.094 -0.330 0.000 1.030 131 V CA -0.635 61.425 62.300 -0.399 0.000 0.881 131 V CB 1.784 33.352 31.823 -0.426 0.000 0.983 131 V HN 0.587 nan 8.190 nan 0.000 0.445 132 V N 6.384 126.079 119.914 -0.366 0.000 2.384 132 V HA 0.496 4.619 4.120 0.006 0.000 0.287 132 V C -0.130 175.822 176.094 -0.237 0.000 1.020 132 V CA -0.431 61.714 62.300 -0.259 0.000 0.850 132 V CB 1.431 33.103 31.823 -0.251 0.000 0.987 132 V HN 0.642 nan 8.190 nan 0.000 0.436 133 L N 3.728 124.853 121.223 -0.163 0.000 2.331 133 L HA 0.622 4.965 4.340 0.006 0.000 0.275 133 L C 0.815 177.643 176.870 -0.070 0.000 1.022 133 L CA -0.451 54.309 54.840 -0.132 0.000 0.812 133 L CB 1.993 43.992 42.059 -0.099 0.000 1.257 133 L HN 0.764 nan 8.230 nan 0.000 0.435 134 S N 1.110 116.767 115.700 -0.071 0.000 2.596 134 S HA 0.211 4.685 4.470 0.006 0.000 0.260 134 S C -1.890 172.731 174.600 0.034 0.000 1.336 134 S CA -0.891 57.296 58.200 -0.022 0.000 0.993 134 S CB 0.610 63.788 63.200 -0.037 0.000 0.923 134 S HN 0.473 nan 8.310 nan 0.000 0.567 135 P HA 0.010 nan 4.420 nan 0.000 0.226 135 P C 0.168 177.531 177.300 0.105 0.000 1.146 135 P CA 1.030 64.187 63.100 0.094 0.000 0.773 135 P CB -0.082 31.666 31.700 0.080 0.000 0.772 136 E N -1.145 119.121 120.200 0.110 0.000 2.499 136 E HA 0.251 4.605 4.350 0.006 0.000 0.199 136 E C 0.506 177.230 176.600 0.206 0.000 1.016 136 E CA -0.118 56.378 56.400 0.160 0.000 0.933 136 E CB -0.514 29.314 29.700 0.212 0.000 1.050 136 E HN 0.012 nan 8.360 nan 0.000 0.462 137 L N -0.524 120.763 121.223 0.107 0.000 4.560 137 L HA -0.283 4.061 4.340 0.006 0.000 0.415 137 L C 0.379 177.231 176.870 -0.030 0.000 1.123 137 L CA 0.241 55.116 54.840 0.058 0.000 0.991 137 L CB -1.520 40.592 42.059 0.088 0.000 2.127 137 L HN 0.302 nan 8.230 nan 0.000 0.765 138 Q N 1.246 120.943 119.800 -0.171 0.000 2.286 138 Q HA 0.491 4.834 4.340 0.006 0.000 0.257 138 Q C 0.211 176.027 176.000 -0.306 0.000 0.941 138 Q CA -0.494 55.009 55.803 -0.499 0.000 0.912 138 Q CB 1.006 29.287 28.738 -0.762 0.000 1.192 138 Q HN 0.327 nan 8.270 nan 0.000 0.410 139 I N 4.995 125.389 120.570 -0.293 0.000 2.581 139 I HA -0.062 4.111 4.170 0.006 0.000 0.285 139 I C 0.907 176.886 176.117 -0.230 0.000 1.129 139 I CA 0.240 61.380 61.300 -0.267 0.000 1.397 139 I CB 0.398 38.254 38.000 -0.241 0.000 1.399 139 I HN 0.580 nan 8.210 nan 0.000 0.537 140 K N 3.213 123.475 120.400 -0.229 0.000 2.399 140 K HA 0.253 4.577 4.320 0.006 0.000 0.196 140 K C -0.288 176.220 176.600 -0.152 0.000 1.103 140 K CA 0.255 56.443 56.287 -0.164 0.000 0.986 140 K CB 0.500 32.917 32.500 -0.138 0.000 0.952 140 K HN 0.559 nan 8.250 nan 0.000 0.541 141 D N -1.210 119.047 120.400 -0.238 0.000 2.663 141 D HA 0.243 4.886 4.640 0.006 0.000 0.233 141 D C -1.783 174.303 176.300 -0.356 0.000 1.240 141 D CA -0.479 53.404 54.000 -0.195 0.000 0.774 141 D CB 0.948 41.639 40.800 -0.181 0.000 1.443 141 D HN -0.208 nan 8.370 nan 0.000 0.441 142 Y N 1.058 121.247 120.300 -0.185 0.000 2.341 142 Y HA 0.570 5.124 4.550 0.006 0.000 0.338 142 Y C -0.046 175.601 175.900 -0.421 0.000 0.965 142 Y CA -0.709 57.200 58.100 -0.320 0.000 1.108 142 Y CB 1.584 39.874 38.460 -0.285 0.000 1.180 142 Y HN 0.187 nan 8.280 nan 0.000 0.458 143 I N 4.532 124.865 120.570 -0.394 0.000 2.330 143 I HA 0.222 4.396 4.170 0.006 0.000 0.289 143 I C -1.167 174.713 176.117 -0.394 0.000 1.001 143 I CA -0.783 60.294 61.300 -0.370 0.000 1.193 143 I CB 0.720 38.399 38.000 -0.536 0.000 1.345 143 I HN 0.511 nan 8.210 nan 0.000 0.461 144 Y N 5.065 125.356 120.300 -0.015 0.000 2.535 144 Y HA 0.561 5.114 4.550 0.006 0.000 0.349 144 Y C 0.942 176.847 175.900 0.010 0.000 0.992 144 Y CA -0.430 57.673 58.100 0.004 0.000 1.248 144 Y CB 0.891 39.343 38.460 -0.013 0.000 1.124 144 Y HN 0.767 nan 8.280 nan 0.000 0.520 145 G N 1.175 110.045 108.800 0.117 0.000 2.785 145 G HA2 0.019 3.983 3.960 0.006 0.000 0.686 145 G HA3 0.019 3.983 3.960 0.006 0.000 0.686 145 G C -1.717 173.235 174.900 0.087 0.000 1.155 145 G CA -1.080 44.078 45.100 0.095 0.000 0.760 145 G HN 0.524 nan 8.290 nan 0.000 0.624 146 V N 2.731 122.690 119.914 0.075 0.000 2.443 146 V HA 0.700 4.824 4.120 0.006 0.000 0.293 146 V C 0.361 176.416 176.094 -0.065 0.000 1.021 146 V CA -0.470 61.871 62.300 0.069 0.000 0.848 146 V CB 1.823 33.697 31.823 0.085 0.000 0.998 146 V HN 0.920 nan 8.190 nan 0.000 0.424 147 N N 3.962 122.599 118.700 -0.105 0.000 2.785 147 N HA 0.183 4.926 4.740 0.006 0.000 0.224 147 N C -0.810 174.614 175.510 -0.143 0.000 1.448 147 N CA -0.355 52.581 53.050 -0.189 0.000 0.748 147 N CB 0.527 39.007 38.487 -0.012 0.000 1.385 147 N HN 0.664 nan 8.380 nan 0.000 0.538 148 Y N -0.535 119.617 120.300 -0.247 0.000 3.825 148 Y HA -0.260 4.293 4.550 0.006 0.000 0.221 148 Y C 0.216 175.740 175.900 -0.626 0.000 1.195 148 Y CA 0.496 58.246 58.100 -0.583 0.000 1.699 148 Y CB -2.470 35.834 38.460 -0.260 0.000 1.531 148 Y HN 0.540 nan 8.280 nan 0.000 0.640 149 N N -0.277 118.276 118.700 -0.245 0.000 3.245 149 N HA 0.101 4.845 4.740 0.006 0.000 0.296 149 N C 0.489 176.048 175.510 0.082 0.000 1.254 149 N CA -0.238 52.805 53.050 -0.012 0.000 1.190 149 N CB -0.471 38.072 38.487 0.094 0.000 1.460 149 N HN 0.416 nan 8.380 nan 0.000 0.538 150 Y N 0.128 120.537 120.300 0.181 0.000 2.181 150 Y HA -0.122 4.432 4.550 0.006 0.000 0.288 150 Y C 2.125 178.121 175.900 0.160 0.000 1.146 150 Y CA 0.627 58.816 58.100 0.148 0.000 1.164 150 Y CB -0.239 38.280 38.460 0.097 0.000 0.982 150 Y HN 0.297 nan 8.280 nan 0.000 0.515 151 L N 0.610 122.005 121.223 0.286 0.000 2.083 151 L HA -0.184 4.160 4.340 0.006 0.000 0.209 151 L C 2.274 179.223 176.870 0.132 0.000 1.083 151 L CA 1.821 56.768 54.840 0.178 0.000 0.752 151 L CB -0.712 41.426 42.059 0.133 0.000 0.899 151 L HN 0.307 nan 8.230 nan 0.000 0.433 152 E N -1.170 119.102 120.200 0.120 0.000 2.085 152 E HA -0.270 4.084 4.350 0.006 0.000 0.194 152 E C 2.103 178.677 176.600 -0.045 0.000 0.994 152 E CA 1.600 58.011 56.400 0.020 0.000 0.801 152 E CB -0.270 29.418 29.700 -0.020 0.000 0.743 152 E HN 0.554 nan 8.360 nan 0.000 0.453 153 F N -0.109 119.824 119.950 -0.028 0.000 2.146 153 F HA -0.166 4.364 4.527 0.006 0.000 0.298 153 F C 2.300 178.066 175.800 -0.057 0.000 1.096 153 F CA 0.738 58.696 58.000 -0.070 0.000 1.275 153 F CB -0.240 38.708 39.000 -0.087 0.000 1.008 153 F HN -0.059 nan 8.300 nan 0.000 0.480 154 V N 0.254 120.276 119.914 0.179 0.000 2.287 154 V HA -0.361 3.763 4.120 0.006 0.000 0.248 154 V C 2.126 178.248 176.094 0.047 0.000 1.053 154 V CA 2.311 64.673 62.300 0.104 0.000 1.027 154 V CB -0.820 31.068 31.823 0.109 0.000 0.646 154 V HN 0.365 nan 8.190 nan 0.000 0.447 155 N N 0.342 119.059 118.700 0.030 0.000 2.120 155 N HA -0.152 4.592 4.740 0.006 0.000 0.188 155 N C 1.713 177.200 175.510 -0.039 0.000 1.024 155 N CA 1.680 54.728 53.050 -0.003 0.000 0.852 155 N CB -0.332 38.151 38.487 -0.007 0.000 1.003 155 N HN 0.431 nan 8.380 nan 0.000 0.424 156 A N 0.306 123.077 122.820 -0.083 0.000 1.902 156 A HA -0.043 4.280 4.320 0.006 0.000 0.217 156 A C 2.274 179.802 177.584 -0.094 0.000 1.181 156 A CA 1.009 52.966 52.037 -0.133 0.000 0.623 156 A CB -0.759 18.082 19.000 -0.264 0.000 0.818 156 A HN 0.367 nan 8.150 nan 0.000 0.443 157 L N -1.208 119.981 121.223 -0.057 0.000 2.093 157 L HA -0.157 4.187 4.340 0.006 0.000 0.208 157 L C 2.840 179.705 176.870 -0.008 0.000 1.085 157 L CA 1.190 56.013 54.840 -0.028 0.000 0.755 157 L CB -0.425 41.636 42.059 0.003 0.000 0.904 157 L HN 0.347 nan 8.230 nan 0.000 0.435 158 R N 0.021 120.519 120.500 -0.003 0.000 2.073 158 R HA -0.147 4.196 4.340 0.006 0.000 0.234 158 R C 2.305 178.598 176.300 -0.012 0.000 1.134 158 R CA 1.302 57.402 56.100 0.000 0.000 0.952 158 R CB -0.451 29.852 30.300 0.005 0.000 0.850 158 R HN 0.292 nan 8.270 nan 0.000 0.433 159 L N 0.081 121.287 121.223 -0.027 0.000 2.042 159 L HA -0.181 4.163 4.340 0.006 0.000 0.210 159 L C 2.674 179.519 176.870 -0.043 0.000 1.076 159 L CA 1.274 56.092 54.840 -0.037 0.000 0.749 159 L CB -0.594 41.434 42.059 -0.052 0.000 0.893 159 L HN 0.274 nan 8.230 nan 0.000 0.432 160 A N 0.184 122.975 122.820 -0.049 0.000 1.933 160 A HA -0.182 4.141 4.320 0.006 0.000 0.218 160 A C 2.302 179.876 177.584 -0.016 0.000 1.175 160 A CA 1.415 53.425 52.037 -0.045 0.000 0.628 160 A CB -0.419 18.553 19.000 -0.047 0.000 0.814 160 A HN 0.368 nan 8.150 nan 0.000 0.444 161 R N -1.429 119.069 120.500 -0.004 0.000 2.313 161 R HA 0.204 4.548 4.340 0.006 0.000 0.199 161 R C 1.138 177.441 176.300 0.006 0.000 0.958 161 R CA 0.497 56.602 56.100 0.009 0.000 1.047 161 R CB -0.088 30.221 30.300 0.016 0.000 0.955 161 R HN 0.684 nan 8.270 nan 0.000 0.481 162 G N 1.578 110.377 108.800 -0.002 0.000 2.160 162 G HA2 -0.288 3.676 3.960 0.006 0.000 0.244 162 G HA3 -0.288 3.676 3.960 0.006 0.000 0.244 162 G C -0.237 174.665 174.900 0.003 0.000 1.022 162 G CA 0.104 45.204 45.100 -0.000 0.000 0.741 162 G HN 0.387 nan 8.290 nan 0.000 0.508 163 E N 0.000 120.201 120.200 0.002 0.000 2.725 163 E HA 0.000 4.354 4.350 0.006 0.000 0.291 163 E CA 0.000 56.403 56.400 0.004 0.000 0.976 163 E CB 0.000 29.704 29.700 0.007 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440