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 1u88_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSPILGFWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGL DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQAT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 S N 1.923 117.624 115.700 0.002 0.000 2.510 2 S HA 0.500 4.972 4.470 0.003 0.000 0.279 2 S C -2.714 171.888 174.600 0.002 0.000 1.284 2 S CA -0.968 57.239 58.200 0.011 0.000 1.059 2 S CB -0.117 63.084 63.200 0.001 0.000 0.901 2 S HN 0.312 nan 8.310 nan 0.000 0.491 3 P HA 0.369 nan 4.420 nan 0.000 0.271 3 P C -0.912 176.374 177.300 -0.024 0.000 1.218 3 P CA -0.408 62.654 63.100 -0.064 0.000 0.780 3 P CB 0.338 32.008 31.700 -0.050 0.000 0.901 4 I N 2.677 123.180 120.570 -0.112 0.000 2.406 4 I HA 0.384 4.556 4.170 0.003 0.000 0.290 4 I C -0.547 175.576 176.117 0.009 0.000 0.999 4 I CA -0.340 60.967 61.300 0.011 0.000 1.124 4 I CB 1.509 39.556 38.000 0.078 0.000 1.289 4 I HN 0.172 nan 8.210 nan 0.000 0.441 5 L N 6.290 127.576 121.223 0.106 0.000 2.349 5 L HA 0.952 5.294 4.340 0.003 0.000 0.278 5 L C -0.265 176.498 176.870 -0.178 0.000 0.996 5 L CA 0.134 55.025 54.840 0.083 0.000 0.825 5 L CB 1.529 43.718 42.059 0.217 0.000 1.243 5 L HN 0.651 nan 8.230 nan 0.000 0.412 6 G N 3.229 111.649 108.800 -0.633 0.000 2.524 6 G HA2 0.711 4.673 3.960 0.003 0.000 0.310 6 G HA3 0.711 4.673 3.960 0.003 0.000 0.310 6 G C -1.910 172.725 174.900 -0.443 0.000 1.279 6 G CA -0.352 44.309 45.100 -0.732 0.000 0.974 6 G HN 0.548 nan 8.290 nan 0.000 0.484 7 F N -0.195 119.451 119.950 -0.506 0.000 3.122 7 F HA 0.631 5.160 4.527 0.003 0.000 0.325 7 F C -1.246 174.367 175.800 -0.313 0.000 1.162 7 F CA -1.862 55.907 58.000 -0.386 0.000 0.876 7 F CB 0.573 39.453 39.000 -0.200 0.000 1.429 7 F HN 0.552 nan 8.300 nan 0.000 0.484 8 W N 1.811 122.410 121.300 -1.169 0.000 1.924 8 W HA 0.354 5.016 4.660 0.003 0.000 0.363 8 W C 0.496 176.741 176.519 -0.456 0.000 1.435 8 W CA -0.308 56.580 57.345 -0.763 0.000 1.497 8 W CB 0.258 29.148 29.460 -0.950 0.000 1.263 8 W HN 0.332 nan 8.180 nan 0.000 0.667 9 K N 2.293 122.719 120.400 0.043 0.000 3.165 9 K HA 0.184 4.505 4.320 0.003 0.000 0.259 9 K C -0.389 176.076 176.600 -0.225 0.000 1.282 9 K CA 0.003 56.287 56.287 -0.006 0.000 1.259 9 K CB -0.916 31.677 32.500 0.155 0.000 1.546 9 K HN 0.401 nan 8.250 nan 0.000 0.384 10 I N -4.134 116.327 120.570 -0.181 0.000 3.767 10 I HA 0.361 4.532 4.170 0.003 0.000 0.276 10 I C 0.271 176.454 176.117 0.109 0.000 1.128 10 I CA -1.102 60.069 61.300 -0.215 0.000 1.212 10 I CB 1.215 38.976 38.000 -0.399 0.000 1.369 10 I HN -0.178 nan 8.210 nan 0.000 0.459 11 K N 0.371 120.837 120.400 0.110 0.000 2.286 11 K HA 0.314 4.636 4.320 0.003 0.000 0.203 11 K C 1.341 178.010 176.600 0.115 0.000 1.078 11 K CA 0.591 56.959 56.287 0.134 0.000 0.957 11 K CB -0.157 32.396 32.500 0.089 0.000 1.018 11 K HN 0.919 nan 8.250 nan 0.000 0.484 12 G N 2.281 111.167 108.800 0.142 0.000 2.672 12 G HA2 -0.340 3.622 3.960 0.003 0.000 0.356 12 G HA3 -0.340 3.622 3.960 0.003 0.000 0.356 12 G C 0.651 175.465 174.900 -0.145 0.000 1.312 12 G CA 1.198 46.356 45.100 0.097 0.000 0.980 12 G HN 0.170 nan 8.290 nan 0.000 0.540 13 L N 0.092 121.100 121.223 -0.357 0.000 2.567 13 L HA 0.343 4.685 4.340 0.003 0.000 0.225 13 L C 2.601 179.208 176.870 -0.438 0.000 1.119 13 L CA 1.027 55.651 54.840 -0.359 0.000 0.871 13 L CB -0.008 41.870 42.059 -0.303 0.000 1.036 13 L HN 0.346 nan 8.230 nan 0.000 0.459 14 V N -0.707 118.805 119.914 -0.670 0.000 2.599 14 V HA -0.171 3.951 4.120 0.003 0.000 0.245 14 V C 2.604 178.565 176.094 -0.222 0.000 1.046 14 V CA 1.061 63.062 62.300 -0.499 0.000 1.065 14 V CB 0.352 31.798 31.823 -0.628 0.000 0.703 14 V HN 0.499 nan 8.190 nan 0.000 0.464 15 Q N 0.838 120.566 119.800 -0.120 0.000 2.124 15 Q HA -0.230 4.112 4.340 0.003 0.000 0.215 15 Q C -0.123 175.889 176.000 0.020 0.000 1.015 15 Q CA 3.238 59.061 55.803 0.034 0.000 0.890 15 Q CB -1.779 27.011 28.738 0.087 0.000 0.966 15 Q HN 0.484 nan 8.270 nan 0.000 0.412 16 P HA -0.112 nan 4.420 nan 0.000 0.213 16 P C 1.182 178.413 177.300 -0.114 0.000 1.170 16 P CA 2.397 65.496 63.100 -0.002 0.000 0.898 16 P CB -0.365 31.334 31.700 -0.001 0.000 0.787 17 T N -0.727 113.727 114.554 -0.166 0.000 2.760 17 T HA -0.209 4.142 4.350 0.003 0.000 0.269 17 T C 1.810 176.310 174.700 -0.333 0.000 1.047 17 T CA 1.278 63.223 62.100 -0.258 0.000 1.139 17 T CB -0.533 68.165 68.868 -0.283 0.000 0.855 17 T HN 0.158 nan 8.240 nan 0.000 0.471 18 R N 0.178 120.526 120.500 -0.253 0.000 2.092 18 R HA 0.086 4.427 4.340 0.003 0.000 0.231 18 R C 2.351 178.427 176.300 -0.374 0.000 1.119 18 R CA 0.887 56.820 56.100 -0.278 0.000 0.970 18 R CB -0.319 29.947 30.300 -0.057 0.000 0.864 18 R HN 0.417 nan 8.270 nan 0.000 0.440 19 L N 0.096 121.109 121.223 -0.350 0.000 2.131 19 L HA -0.114 4.228 4.340 0.003 0.000 0.206 19 L C 2.295 178.668 176.870 -0.828 0.000 1.087 19 L CA 0.299 54.828 54.840 -0.518 0.000 0.767 19 L CB -0.455 41.333 42.059 -0.451 0.000 0.917 19 L HN 0.169 nan 8.230 nan 0.000 0.441 20 L N 0.171 120.924 121.223 -0.784 0.000 2.079 20 L HA -0.190 4.152 4.340 0.003 0.000 0.210 20 L C 2.239 178.843 176.870 -0.444 0.000 1.081 20 L CA 1.753 56.212 54.840 -0.634 0.000 0.752 20 L CB -0.413 41.438 42.059 -0.346 0.000 0.896 20 L HN 0.112 nan 8.230 nan 0.000 0.433 21 L N -1.060 119.879 121.223 -0.474 0.000 1.993 21 L HA -0.126 4.216 4.340 0.003 0.000 0.206 21 L C 2.653 179.334 176.870 -0.315 0.000 1.074 21 L CA 1.056 55.627 54.840 -0.449 0.000 0.746 21 L CB -0.749 40.877 42.059 -0.721 0.000 0.896 21 L HN 0.207 nan 8.230 nan 0.000 0.435 22 E N -0.095 119.913 120.200 -0.320 0.000 2.108 22 E HA -0.323 4.028 4.350 0.003 0.000 0.203 22 E C 1.965 178.467 176.600 -0.163 0.000 1.022 22 E CA 1.922 58.179 56.400 -0.239 0.000 0.823 22 E CB -0.694 28.782 29.700 -0.373 0.000 0.744 22 E HN 0.500 nan 8.360 nan 0.000 0.456 23 Y N 1.153 121.253 120.300 -0.333 0.000 2.274 23 Y HA -0.120 4.432 4.550 0.002 0.000 0.290 23 Y C 1.972 177.788 175.900 -0.140 0.000 1.145 23 Y CA 1.192 59.161 58.100 -0.218 0.000 1.203 23 Y CB -0.275 38.036 38.460 -0.247 0.000 0.984 23 Y HN -0.053 nan 8.280 nan 0.000 0.533 24 L N 0.557 121.522 121.223 -0.431 0.000 2.612 24 L HA 0.033 4.374 4.340 0.003 0.000 0.230 24 L C 0.607 177.337 176.870 -0.234 0.000 1.140 24 L CA 0.845 55.424 54.840 -0.435 0.000 0.896 24 L CB -0.628 41.226 42.059 -0.341 0.000 1.065 24 L HN 0.233 nan 8.230 nan 0.000 0.447 25 E N -1.422 118.664 120.200 -0.190 0.000 3.426 25 E HA -0.233 4.119 4.350 0.003 0.000 0.291 25 E C 0.445 177.020 176.600 -0.042 0.000 0.898 25 E CA 0.648 56.988 56.400 -0.100 0.000 0.970 25 E CB -0.756 28.883 29.700 -0.101 0.000 1.489 25 E HN 0.382 nan 8.360 nan 0.000 0.461 26 E N 1.400 121.578 120.200 -0.037 0.000 2.437 26 E HA 0.009 4.361 4.350 0.003 0.000 0.263 26 E C 0.091 176.764 176.600 0.120 0.000 1.030 26 E CA 0.433 56.852 56.400 0.032 0.000 0.934 26 E CB 0.680 30.385 29.700 0.008 0.000 0.943 26 E HN 0.178 nan 8.360 nan 0.000 0.444 27 K N 3.112 123.582 120.400 0.116 0.000 2.172 27 K HA 0.251 4.572 4.320 0.003 0.000 0.276 27 K C -1.171 175.567 176.600 0.231 0.000 1.013 27 K CA -0.463 55.895 56.287 0.118 0.000 0.913 27 K CB 0.448 32.976 32.500 0.046 0.000 1.055 27 K HN 0.469 nan 8.250 nan 0.000 0.461 28 Y N -0.200 120.091 120.300 -0.015 0.000 2.620 28 Y HA 0.417 4.968 4.550 0.003 0.000 0.331 28 Y C -1.863 174.031 175.900 -0.011 0.000 1.173 28 Y CA -1.187 56.912 58.100 -0.000 0.000 1.076 28 Y CB 1.140 39.618 38.460 0.030 0.000 1.336 28 Y HN 0.451 nan 8.280 nan 0.000 0.459 29 E N 1.988 122.125 120.200 -0.105 0.000 2.248 29 E HA 0.301 4.653 4.350 0.003 0.000 0.267 29 E C -1.185 175.374 176.600 -0.068 0.000 0.877 29 E CA -0.920 55.359 56.400 -0.201 0.000 0.759 29 E CB 2.543 32.175 29.700 -0.114 0.000 1.182 29 E HN 0.845 nan 8.360 nan 0.000 0.418 30 E N 0.828 120.967 120.200 -0.101 0.000 2.392 30 E HA 0.140 4.492 4.350 0.003 0.000 0.256 30 E C -0.062 176.569 176.600 0.051 0.000 1.145 30 E CA 0.186 56.592 56.400 0.010 0.000 0.929 30 E CB 0.692 30.392 29.700 -0.001 0.000 0.998 30 E HN 0.355 nan 8.360 nan 0.000 0.442 31 H N 1.191 120.183 119.070 -0.129 0.000 2.809 31 H HA 0.225 4.782 4.556 0.003 0.000 0.268 31 H C -1.435 173.624 175.328 -0.450 0.000 1.403 31 H CA -0.520 55.405 56.048 -0.205 0.000 1.564 31 H CB 0.042 29.739 29.762 -0.109 0.000 1.834 31 H HN 0.364 nan 8.280 nan 0.000 0.613 32 L N 0.739 121.744 121.223 -0.364 0.000 2.331 32 L HA 0.630 4.972 4.340 0.003 0.000 0.275 32 L C -1.253 175.282 176.870 -0.559 0.000 1.022 32 L CA -1.087 53.450 54.840 -0.506 0.000 0.812 32 L CB 1.389 43.359 42.059 -0.148 0.000 1.257 32 L HN 0.230 nan 8.230 nan 0.000 0.435 33 Y N -0.541 119.728 120.300 -0.052 0.000 2.457 33 Y HA 0.509 5.061 4.550 0.003 0.000 0.333 33 Y C 0.301 176.443 175.900 0.403 0.000 1.119 33 Y CA -0.866 57.296 58.100 0.103 0.000 1.143 33 Y CB 1.570 39.953 38.460 -0.128 0.000 1.230 33 Y HN 0.609 nan 8.280 nan 0.000 0.469 34 E N 0.527 121.049 120.200 0.536 0.000 2.302 34 E HA 0.246 4.597 4.350 0.003 0.000 0.255 34 E C 0.661 177.476 176.600 0.358 0.000 1.099 34 E CA -0.867 55.790 56.400 0.429 0.000 0.929 34 E CB 0.971 30.788 29.700 0.194 0.000 1.203 34 E HN 0.591 nan 8.360 nan 0.000 0.459 35 R N 0.683 121.241 120.500 0.096 0.000 2.241 35 R HA -0.167 4.175 4.340 0.003 0.000 0.224 35 R C 0.851 177.081 176.300 -0.117 0.000 1.101 35 R CA 2.280 58.302 56.100 -0.130 0.000 0.995 35 R CB -0.008 29.981 30.300 -0.518 0.000 0.870 35 R HN 0.535 nan 8.270 nan 0.000 0.463 36 D N -1.536 118.850 120.400 -0.023 0.000 2.394 36 D HA -0.074 4.568 4.640 0.003 0.000 0.226 36 D C 0.826 177.206 176.300 0.133 0.000 0.990 36 D CA 0.050 54.062 54.000 0.020 0.000 0.902 36 D CB -0.303 40.488 40.800 -0.015 0.000 1.038 36 D HN 0.210 nan 8.370 nan 0.000 0.499 37 E N 0.938 121.272 120.200 0.223 0.000 2.526 37 E HA -0.055 4.297 4.350 0.003 0.000 0.205 37 E C 1.952 178.749 176.600 0.327 0.000 1.104 37 E CA 0.381 56.946 56.400 0.275 0.000 0.899 37 E CB -0.413 29.495 29.700 0.347 0.000 0.838 37 E HN 0.544 nan 8.360 nan 0.000 0.564 38 G N 2.011 111.061 108.800 0.417 0.000 2.545 38 G HA2 -0.415 3.547 3.960 0.003 0.000 0.222 38 G HA3 -0.415 3.547 3.960 0.003 0.000 0.222 38 G C 1.179 176.245 174.900 0.276 0.000 1.126 38 G CA 1.410 46.820 45.100 0.516 0.000 0.754 38 G HN 0.352 nan 8.290 nan 0.000 0.583 39 D N 0.321 120.818 120.400 0.161 0.000 2.137 39 D HA -0.174 4.468 4.640 0.003 0.000 0.193 39 D C 2.263 178.577 176.300 0.023 0.000 0.993 39 D CA 1.720 55.767 54.000 0.078 0.000 0.846 39 D CB -0.389 40.448 40.800 0.063 0.000 0.990 39 D HN 0.296 nan 8.370 nan 0.000 0.448 40 K N -0.466 119.947 120.400 0.022 0.000 2.242 40 K HA -0.213 4.108 4.320 0.003 0.000 0.206 40 K C 2.184 178.693 176.600 -0.151 0.000 1.045 40 K CA 1.518 57.789 56.287 -0.026 0.000 0.930 40 K CB -0.428 32.091 32.500 0.033 0.000 0.726 40 K HN 0.543 nan 8.250 nan 0.000 0.462 41 W N 0.921 121.945 121.300 -0.460 0.000 2.463 41 W HA -0.154 4.507 4.660 0.002 0.000 0.316 41 W C 1.533 177.873 176.519 -0.297 0.000 1.170 41 W CA 0.753 57.717 57.345 -0.634 0.000 1.355 41 W CB -0.251 28.768 29.460 -0.734 0.000 1.159 41 W HN -0.063 nan 8.180 nan 0.000 0.487 42 R N 0.878 121.102 120.500 -0.460 0.000 2.316 42 R HA -0.197 4.145 4.340 0.003 0.000 0.232 42 R C 1.526 177.708 176.300 -0.197 0.000 1.137 42 R CA 1.548 57.396 56.100 -0.420 0.000 1.012 42 R CB -0.342 29.901 30.300 -0.095 0.000 0.859 42 R HN 0.272 nan 8.270 nan 0.000 0.474 43 N N 0.851 119.442 118.700 -0.182 0.000 2.158 43 N HA -0.068 4.673 4.740 0.003 0.000 0.190 43 N C 1.006 176.474 175.510 -0.070 0.000 1.060 43 N CA 1.124 54.133 53.050 -0.068 0.000 0.872 43 N CB -0.117 38.346 38.487 -0.041 0.000 1.055 43 N HN 0.019 nan 8.380 nan 0.000 0.452 44 K N 1.215 121.541 120.400 -0.122 0.000 2.574 44 K HA -0.009 4.312 4.320 0.003 0.000 0.193 44 K C 1.392 177.811 176.600 -0.301 0.000 1.035 44 K CA 0.175 56.401 56.287 -0.101 0.000 0.982 44 K CB 0.049 32.549 32.500 0.000 0.000 0.795 44 K HN 0.203 nan 8.250 nan 0.000 0.491 45 K N 0.661 120.622 120.400 -0.732 0.000 2.242 45 K HA -0.191 4.130 4.320 0.003 0.000 0.206 45 K C 0.442 176.369 176.600 -1.123 0.000 1.045 45 K CA 1.530 56.953 56.287 -1.441 0.000 0.930 45 K CB 0.019 31.235 32.500 -2.140 0.000 0.726 45 K HN 0.172 nan 8.250 nan 0.000 0.462 46 F N -1.195 118.579 119.950 -0.293 0.000 2.798 46 F HA 0.302 4.831 4.527 0.003 0.000 0.328 46 F C 1.251 176.970 175.800 -0.136 0.000 1.098 46 F CA -0.631 57.257 58.000 -0.185 0.000 1.172 46 F CB 0.323 39.224 39.000 -0.165 0.000 1.072 46 F HN -0.131 nan 8.300 nan 0.000 0.555 47 E N 0.676 120.908 120.200 0.054 0.000 2.447 47 E HA 0.162 4.514 4.350 0.003 0.000 0.195 47 E C 1.968 178.560 176.600 -0.013 0.000 1.028 47 E CA 0.333 56.746 56.400 0.022 0.000 0.876 47 E CB 0.260 29.973 29.700 0.020 0.000 0.885 47 E HN 0.460 nan 8.360 nan 0.000 0.500 48 L N -0.512 120.677 121.223 -0.057 0.000 2.095 48 L HA 0.035 4.377 4.340 0.003 0.000 0.204 48 L C 1.382 178.223 176.870 -0.048 0.000 1.080 48 L CA 1.102 55.897 54.840 -0.076 0.000 0.759 48 L CB 0.033 41.980 42.059 -0.186 0.000 0.914 48 L HN 0.220 nan 8.230 nan 0.000 0.439 49 G N 0.279 109.056 108.800 -0.038 0.000 2.245 49 G HA2 -0.145 3.817 3.960 0.003 0.000 0.130 49 G HA3 -0.145 3.817 3.960 0.003 0.000 0.130 49 G C -0.324 174.575 174.900 -0.001 0.000 1.040 49 G CA -0.697 44.395 45.100 -0.014 0.000 0.713 49 G HN 0.084 nan 8.290 nan 0.000 0.488 50 L N 0.414 121.633 121.223 -0.005 0.000 2.272 50 L HA 0.436 4.777 4.340 0.003 0.000 0.289 50 L C 1.496 178.406 176.870 0.066 0.000 1.032 50 L CA -0.901 53.965 54.840 0.043 0.000 0.810 50 L CB 1.177 43.255 42.059 0.031 0.000 1.205 50 L HN 0.227 nan 8.230 nan 0.000 0.422 51 E N 2.701 122.986 120.200 0.142 0.000 2.204 51 E HA -0.112 4.239 4.350 0.003 0.000 0.195 51 E C -0.426 176.129 176.600 -0.074 0.000 0.990 51 E CA 1.395 57.838 56.400 0.073 0.000 0.821 51 E CB 0.060 29.918 29.700 0.263 0.000 0.750 51 E HN 0.400 nan 8.360 nan 0.000 0.477 52 F N 0.151 120.116 119.950 0.024 0.000 2.622 52 F HA 0.314 4.842 4.527 0.003 0.000 0.338 52 F C -2.506 173.318 175.800 0.040 0.000 1.334 52 F CA -3.189 54.831 58.000 0.034 0.000 1.179 52 F CB 0.797 39.822 39.000 0.042 0.000 1.471 52 F HN -0.300 nan 8.300 nan 0.000 0.576 53 P HA -0.031 nan 4.420 nan 0.000 0.257 53 P C -0.021 177.380 177.300 0.169 0.000 1.153 53 P CA 0.909 64.029 63.100 0.033 0.000 0.762 53 P CB 0.390 31.940 31.700 -0.251 0.000 0.743 54 N N 2.451 121.355 118.700 0.340 0.000 3.533 54 N HA 0.323 5.065 4.740 0.003 0.000 0.229 54 N C -2.077 173.638 175.510 0.341 0.000 1.418 54 N CA -0.520 52.764 53.050 0.391 0.000 0.880 54 N CB 0.757 39.394 38.487 0.251 0.000 1.415 54 N HN 0.089 nan 8.380 nan 0.000 0.491 55 L N 2.130 123.431 121.223 0.131 0.000 2.341 55 L HA 0.613 4.955 4.340 0.003 0.000 0.278 55 L C -1.920 175.049 176.870 0.165 0.000 1.005 55 L CA -1.470 53.334 54.840 -0.059 0.000 0.818 55 L CB 2.371 44.103 42.059 -0.544 0.000 1.259 55 L HN 0.495 nan 8.230 nan 0.000 0.418 56 P HA 0.314 nan 4.420 nan 0.000 0.284 56 P C -1.750 175.622 177.300 0.119 0.000 1.292 56 P CA -0.237 62.908 63.100 0.075 0.000 0.800 56 P CB 1.197 32.852 31.700 -0.074 0.000 1.188 57 Y N -2.535 117.813 120.300 0.079 0.000 2.634 57 Y HA 0.744 5.295 4.550 0.002 0.000 0.340 57 Y C -1.645 174.376 175.900 0.202 0.000 1.058 57 Y CA -1.563 56.616 58.100 0.131 0.000 1.081 57 Y CB 1.314 39.865 38.460 0.151 0.000 1.295 57 Y HN 0.375 nan 8.280 nan 0.000 0.487 58 Y N 2.453 122.903 120.300 0.250 0.000 2.361 58 Y HA 0.731 5.282 4.550 0.002 0.000 0.328 58 Y C -1.876 174.143 175.900 0.197 0.000 1.044 58 Y CA -1.777 56.412 58.100 0.148 0.000 1.085 58 Y CB 1.380 39.877 38.460 0.061 0.000 1.194 58 Y HN 0.701 nan 8.280 nan 0.000 0.438 59 I N 5.049 125.478 120.570 -0.234 0.000 2.533 59 I HA 0.504 4.675 4.170 0.003 0.000 0.290 59 I C -1.574 174.336 176.117 -0.346 0.000 1.056 59 I CA -0.817 60.371 61.300 -0.187 0.000 1.057 59 I CB 2.255 40.271 38.000 0.026 0.000 1.240 59 I HN 0.568 nan 8.210 nan 0.000 0.423 60 D N 4.308 124.564 120.400 -0.239 0.000 2.333 60 D HA 0.365 5.006 4.640 0.003 0.000 0.225 60 D C 0.729 177.012 176.300 -0.029 0.000 1.345 60 D CA 0.567 54.481 54.000 -0.143 0.000 0.971 60 D CB 1.158 41.858 40.800 -0.166 0.000 1.451 60 D HN 0.819 nan 8.370 nan 0.000 0.561 61 G N 4.501 113.291 108.800 -0.016 0.000 3.847 61 G HA2 -0.512 3.449 3.960 0.003 0.000 0.360 61 G HA3 -0.512 3.449 3.960 0.003 0.000 0.360 61 G C 0.994 175.901 174.900 0.013 0.000 1.945 61 G CA 1.542 46.645 45.100 0.006 0.000 2.104 61 G HN 0.580 nan 8.290 nan 0.000 0.891 62 D N 0.093 120.513 120.400 0.033 0.000 2.162 62 D HA 0.320 4.961 4.640 0.003 0.000 0.203 62 D C 1.251 177.545 176.300 -0.009 0.000 0.967 62 D CA 1.493 55.511 54.000 0.029 0.000 0.840 62 D CB 0.119 40.961 40.800 0.071 0.000 0.972 62 D HN 1.102 nan 8.370 nan 0.000 0.482 63 V N -1.996 117.898 119.914 -0.034 0.000 2.876 63 V HA 0.637 4.759 4.120 0.003 0.000 0.312 63 V C -1.565 174.501 176.094 -0.046 0.000 1.085 63 V CA -1.097 61.152 62.300 -0.086 0.000 0.945 63 V CB 2.596 34.260 31.823 -0.266 0.000 1.017 63 V HN -0.190 nan 8.190 nan 0.000 0.428 64 K N 5.434 125.826 120.400 -0.014 0.000 2.559 64 K HA 0.701 5.023 4.320 0.003 0.000 0.249 64 K C -1.215 175.424 176.600 0.065 0.000 0.958 64 K CA -0.263 56.045 56.287 0.034 0.000 0.901 64 K CB 1.796 34.312 32.500 0.028 0.000 1.124 64 K HN 0.848 nan 8.250 nan 0.000 0.437 65 L N 0.964 122.261 121.223 0.123 0.000 2.323 65 L HA 0.646 4.987 4.340 0.003 0.000 0.265 65 L C 0.285 177.266 176.870 0.185 0.000 1.012 65 L CA -0.859 54.052 54.840 0.119 0.000 0.820 65 L CB 2.139 44.242 42.059 0.073 0.000 1.334 65 L HN 0.577 nan 8.230 nan 0.000 0.427 66 T N -1.459 113.172 114.554 0.130 0.000 2.864 66 T HA 0.617 4.969 4.350 0.003 0.000 0.289 66 T C -1.394 173.340 174.700 0.057 0.000 1.082 66 T CA -0.897 61.291 62.100 0.147 0.000 1.009 66 T CB 1.734 70.710 68.868 0.180 0.000 1.234 66 T HN 0.419 nan 8.240 nan 0.000 0.526 67 Q N -0.003 119.829 119.800 0.053 0.000 2.344 67 Q HA -0.102 4.239 4.340 0.003 0.000 0.269 67 Q C 1.007 176.996 176.000 -0.017 0.000 1.142 67 Q CA 0.314 56.121 55.803 0.006 0.000 0.604 67 Q CB -1.680 27.032 28.738 -0.042 0.000 0.724 67 Q HN 0.925 nan 8.270 nan 0.000 0.319 68 S N 1.919 117.598 115.700 -0.035 0.000 2.368 68 S HA -0.229 4.243 4.470 0.003 0.000 0.226 68 S C 1.766 176.312 174.600 -0.090 0.000 1.044 68 S CA 1.747 59.892 58.200 -0.091 0.000 1.062 68 S CB -0.051 63.074 63.200 -0.125 0.000 0.931 68 S HN 0.586 nan 8.310 nan 0.000 0.440 69 M N 1.419 120.984 119.600 -0.059 0.000 2.067 69 M HA 0.031 4.513 4.480 0.003 0.000 0.260 69 M C 2.660 178.929 176.300 -0.051 0.000 1.069 69 M CA 1.612 56.887 55.300 -0.041 0.000 1.117 69 M CB -1.999 30.599 32.600 -0.004 0.000 1.334 69 M HN 0.381 nan 8.290 nan 0.000 0.407 70 A N 0.339 123.134 122.820 -0.042 0.000 2.009 70 A HA -0.218 4.103 4.320 0.003 0.000 0.222 70 A C 2.292 179.852 177.584 -0.040 0.000 1.175 70 A CA 1.770 53.783 52.037 -0.040 0.000 0.651 70 A CB -0.994 17.974 19.000 -0.053 0.000 0.815 70 A HN 0.494 nan 8.150 nan 0.000 0.459 71 I N -1.253 119.273 120.570 -0.073 0.000 2.141 71 I HA -0.196 3.975 4.170 0.003 0.000 0.236 71 I C 2.398 178.386 176.117 -0.214 0.000 1.071 71 I CA 1.583 62.799 61.300 -0.140 0.000 1.345 71 I CB -0.290 37.598 38.000 -0.186 0.000 1.066 71 I HN 0.409 nan 8.210 nan 0.000 0.406 72 I N 0.929 121.366 120.570 -0.222 0.000 2.264 72 I HA -0.331 3.840 4.170 0.003 0.000 0.248 72 I C 2.588 178.523 176.117 -0.303 0.000 1.111 72 I CA 1.580 62.725 61.300 -0.259 0.000 1.382 72 I CB -0.160 37.741 38.000 -0.165 0.000 1.060 72 I HN 0.165 nan 8.210 nan 0.000 0.418 73 R N -0.839 119.524 120.500 -0.230 0.000 2.237 73 R HA -0.195 4.147 4.340 0.003 0.000 0.219 73 R C 1.950 178.164 176.300 -0.143 0.000 1.080 73 R CA 1.188 57.132 56.100 -0.261 0.000 0.995 73 R CB -0.394 29.845 30.300 -0.102 0.000 0.875 73 R HN 0.471 nan 8.270 nan 0.000 0.462 74 Y N 1.352 121.517 120.300 -0.225 0.000 2.163 74 Y HA -0.001 4.550 4.550 0.002 0.000 0.288 74 Y C 1.999 177.790 175.900 -0.181 0.000 1.112 74 Y CA 0.625 58.629 58.100 -0.160 0.000 1.104 74 Y CB -0.427 37.961 38.460 -0.121 0.000 1.016 74 Y HN -0.210 nan 8.280 nan 0.000 0.497 75 I N 0.611 120.914 120.570 -0.445 0.000 2.074 75 I HA -0.476 3.696 4.170 0.003 0.000 0.238 75 I C 2.660 178.492 176.117 -0.475 0.000 1.037 75 I CA 1.793 62.782 61.300 -0.518 0.000 1.301 75 I CB -1.110 36.587 38.000 -0.505 0.000 1.016 75 I HN 0.381 nan 8.210 nan 0.000 0.400 76 A N 0.674 123.247 122.820 -0.413 0.000 1.859 76 A HA -0.422 3.900 4.320 0.003 0.000 0.218 76 A C 1.978 179.439 177.584 -0.205 0.000 1.242 76 A CA 2.740 54.583 52.037 -0.322 0.000 0.661 76 A CB -1.314 17.450 19.000 -0.393 0.000 0.842 76 A HN 0.562 nan 8.150 nan 0.000 0.455 77 D N -0.782 119.500 120.400 -0.196 0.000 2.248 77 D HA -0.230 4.412 4.640 0.003 0.000 0.189 77 D C 1.619 177.874 176.300 -0.076 0.000 1.011 77 D CA 2.071 56.010 54.000 -0.101 0.000 0.868 77 D CB -0.135 40.627 40.800 -0.063 0.000 0.931 77 D HN 0.330 nan 8.370 nan 0.000 0.449 78 K N -0.801 119.498 120.400 -0.168 0.000 2.589 78 K HA -0.143 4.179 4.320 0.003 0.000 0.195 78 K C 0.487 177.170 176.600 0.138 0.000 1.040 78 K CA 0.754 56.990 56.287 -0.085 0.000 0.950 78 K CB -0.184 32.154 32.500 -0.270 0.000 0.781 78 K HN 0.502 nan 8.250 nan 0.000 0.486 79 H N -1.622 117.366 119.070 -0.137 0.000 2.916 79 H HA 0.166 4.724 4.556 0.003 0.000 0.262 79 H C 0.310 175.609 175.328 -0.049 0.000 1.178 79 H CA -0.291 55.702 56.048 -0.092 0.000 1.090 79 H CB 0.582 30.286 29.762 -0.097 0.000 1.657 79 H HN 0.185 nan 8.280 nan 0.000 0.601 80 N N -0.655 118.085 118.700 0.067 0.000 2.946 80 N HA -0.198 4.543 4.740 0.003 0.000 0.207 80 N C 0.163 175.712 175.510 0.065 0.000 0.906 80 N CA 1.083 54.164 53.050 0.050 0.000 1.035 80 N CB -1.100 37.413 38.487 0.043 0.000 0.998 80 N HN 0.218 nan 8.380 nan 0.000 0.595 81 M N 0.525 120.173 119.600 0.080 0.000 2.868 81 M HA 0.007 4.489 4.480 0.003 0.000 0.200 81 M C 1.009 177.374 176.300 0.108 0.000 1.098 81 M CA 0.891 56.249 55.300 0.097 0.000 1.072 81 M CB -0.267 32.399 32.600 0.109 0.000 1.794 81 M HN 0.277 nan 8.290 nan 0.000 0.477 82 L N 0.006 121.279 121.223 0.083 0.000 2.858 82 L HA 0.381 4.723 4.340 0.003 0.000 0.251 82 L C 0.439 177.362 176.870 0.089 0.000 1.149 82 L CA -0.226 54.677 54.840 0.104 0.000 0.955 82 L CB 0.669 42.764 42.059 0.059 0.000 1.289 82 L HN 0.556 nan 8.230 nan 0.000 0.542 83 G N 0.067 108.911 108.800 0.073 0.000 3.399 83 G HA2 -0.164 3.798 3.960 0.003 0.000 0.685 83 G HA3 -0.164 3.798 3.960 0.003 0.000 0.685 83 G C 0.209 175.138 174.900 0.047 0.000 0.952 83 G CA -0.310 44.825 45.100 0.059 0.000 0.793 83 G HN 0.387 nan 8.290 nan 0.000 0.492 84 G N -0.010 108.814 108.800 0.040 0.000 3.506 84 G HA2 0.614 4.575 3.960 0.003 0.000 0.268 84 G HA3 0.614 4.575 3.960 0.003 0.000 0.268 84 G C 0.258 175.175 174.900 0.028 0.000 0.959 84 G CA 0.568 45.688 45.100 0.033 0.000 1.823 84 G HN 1.947 nan 8.290 nan 0.000 0.615 85 C N 1.704 121.022 119.300 0.029 0.000 3.175 85 C HA 0.370 4.832 4.460 0.003 0.000 0.399 85 C C -2.006 172.999 174.990 0.025 0.000 1.053 85 C CA -0.862 58.170 59.018 0.024 0.000 1.102 85 C CB 1.235 28.989 27.740 0.023 0.000 1.488 85 C HN 0.385 nan 8.230 nan 0.000 0.580 86 P HA -0.185 nan 4.420 nan 0.000 0.208 86 P C 1.482 178.795 177.300 0.022 0.000 1.180 86 P CA 2.278 65.391 63.100 0.021 0.000 0.935 86 P CB -0.015 31.695 31.700 0.017 0.000 0.785 87 K N 0.225 120.636 120.400 0.018 0.000 2.015 87 K HA -0.291 4.030 4.320 0.003 0.000 0.220 87 K C 2.140 178.753 176.600 0.021 0.000 1.055 87 K CA 2.387 58.685 56.287 0.017 0.000 0.951 87 K CB -0.683 31.826 32.500 0.015 0.000 0.725 87 K HN 0.057 nan 8.250 nan 0.000 0.449 88 E N -0.130 120.085 120.200 0.024 0.000 2.463 88 E HA -0.184 4.168 4.350 0.003 0.000 0.201 88 E C 1.842 178.463 176.600 0.036 0.000 1.045 88 E CA 0.619 57.036 56.400 0.029 0.000 0.872 88 E CB 0.145 29.863 29.700 0.031 0.000 0.797 88 E HN 0.302 nan 8.360 nan 0.000 0.538 89 R N -0.777 119.744 120.500 0.036 0.000 2.128 89 R HA 0.133 4.474 4.340 0.003 0.000 0.211 89 R C 2.095 178.420 176.300 0.042 0.000 1.067 89 R CA 0.842 56.969 56.100 0.045 0.000 1.010 89 R CB 0.126 30.451 30.300 0.042 0.000 0.922 89 R HN 0.124 nan 8.270 nan 0.000 0.457 90 A N 0.479 123.317 122.820 0.030 0.000 2.123 90 A HA -0.094 4.228 4.320 0.003 0.000 0.214 90 A C 1.779 179.374 177.584 0.018 0.000 1.152 90 A CA 0.872 52.923 52.037 0.024 0.000 0.728 90 A CB -0.041 18.970 19.000 0.018 0.000 0.814 90 A HN 0.201 nan 8.150 nan 0.000 0.464 91 E N 0.689 120.899 120.200 0.018 0.000 2.047 91 E HA -0.125 4.226 4.350 0.003 0.000 0.191 91 E C 1.607 178.210 176.600 0.005 0.000 0.987 91 E CA 1.555 57.962 56.400 0.012 0.000 0.799 91 E CB -0.323 29.387 29.700 0.017 0.000 0.752 91 E HN 0.651 nan 8.360 nan 0.000 0.449 92 I N -0.023 120.551 120.570 0.006 0.000 2.546 92 I HA -0.129 4.043 4.170 0.003 0.000 0.255 92 I C 1.868 177.961 176.117 -0.040 0.000 1.163 92 I CA 0.707 61.988 61.300 -0.033 0.000 1.457 92 I CB -0.084 37.909 38.000 -0.012 0.000 1.092 92 I HN -0.005 nan 8.210 nan 0.000 0.434 93 S N 0.408 116.113 115.700 0.008 0.000 2.561 93 S HA 0.028 4.500 4.470 0.003 0.000 0.225 93 S C 1.778 176.384 174.600 0.010 0.000 0.977 93 S CA 0.616 58.828 58.200 0.020 0.000 0.926 93 S CB -0.037 63.185 63.200 0.037 0.000 0.769 93 S HN 0.432 nan 8.310 nan 0.000 0.533 94 M N 0.777 120.379 119.600 0.002 0.000 2.325 94 M HA 0.142 4.624 4.480 0.003 0.000 0.265 94 M C 1.439 177.741 176.300 0.003 0.000 1.094 94 M CA 1.213 56.513 55.300 -0.001 0.000 1.161 94 M CB -0.091 32.505 32.600 -0.007 0.000 1.358 94 M HN 0.206 nan 8.290 nan 0.000 0.446 95 L N -0.032 121.193 121.223 0.004 0.000 2.046 95 L HA -0.177 4.164 4.340 0.003 0.000 0.208 95 L C 2.347 179.235 176.870 0.030 0.000 1.077 95 L CA 1.509 56.373 54.840 0.041 0.000 0.747 95 L CB -1.070 40.998 42.059 0.016 0.000 0.896 95 L HN 0.412 nan 8.230 nan 0.000 0.432 96 E N 0.586 120.766 120.200 -0.032 0.000 2.013 96 E HA -0.242 4.109 4.350 0.003 0.000 0.202 96 E C 2.199 178.810 176.600 0.019 0.000 1.018 96 E CA 1.505 57.885 56.400 -0.033 0.000 0.834 96 E CB -0.377 29.310 29.700 -0.021 0.000 0.770 96 E HN 0.469 nan 8.360 nan 0.000 0.459 97 G N 0.171 108.990 108.800 0.032 0.000 2.503 97 G HA2 -0.312 3.650 3.960 0.003 0.000 0.221 97 G HA3 -0.312 3.650 3.960 0.003 0.000 0.221 97 G C 1.527 176.467 174.900 0.067 0.000 1.131 97 G CA 1.136 46.266 45.100 0.051 0.000 0.756 97 G HN 0.424 nan 8.290 nan 0.000 0.572 98 A N -0.330 122.535 122.820 0.075 0.000 2.016 98 A HA 0.310 4.631 4.320 0.003 0.000 0.217 98 A C 2.457 180.172 177.584 0.219 0.000 1.162 98 A CA 1.293 53.398 52.037 0.113 0.000 0.662 98 A CB -0.106 18.923 19.000 0.049 0.000 0.812 98 A HN 0.239 nan 8.150 nan 0.000 0.450 99 V N -0.038 119.981 119.914 0.175 0.000 2.719 99 V HA -0.116 4.006 4.120 0.003 0.000 0.252 99 V C 2.309 178.417 176.094 0.022 0.000 1.065 99 V CA 1.264 63.608 62.300 0.072 0.000 1.086 99 V CB -0.504 31.287 31.823 -0.054 0.000 0.700 99 V HN 0.553 nan 8.190 nan 0.000 0.467 100 L N -0.517 120.721 121.223 0.024 0.000 2.313 100 L HA -0.062 4.280 4.340 0.003 0.000 0.214 100 L C 2.115 179.026 176.870 0.068 0.000 1.119 100 L CA 0.957 55.785 54.840 -0.020 0.000 0.809 100 L CB -0.423 41.629 42.059 -0.013 0.000 0.933 100 L HN 0.326 nan 8.230 nan 0.000 0.449 101 D N 0.296 120.765 120.400 0.114 0.000 2.264 101 D HA -0.084 4.557 4.640 0.003 0.000 0.208 101 D C 2.101 178.481 176.300 0.133 0.000 0.966 101 D CA 1.034 55.110 54.000 0.127 0.000 0.864 101 D CB 0.317 41.190 40.800 0.122 0.000 0.933 101 D HN 0.386 nan 8.370 nan 0.000 0.499 102 I N -0.360 120.300 120.570 0.149 0.000 2.494 102 I HA -0.065 4.106 4.170 0.003 0.000 0.250 102 I C 2.479 178.664 176.117 0.113 0.000 1.112 102 I CA 0.274 61.702 61.300 0.213 0.000 1.438 102 I CB -0.095 37.989 38.000 0.140 0.000 1.111 102 I HN -0.202 nan 8.210 nan 0.000 0.431 103 R N 0.440 120.951 120.500 0.019 0.000 2.073 103 R HA -0.115 4.226 4.340 0.003 0.000 0.229 103 R C 1.842 178.126 176.300 -0.026 0.000 1.120 103 R CA 1.373 57.450 56.100 -0.039 0.000 0.967 103 R CB -0.253 29.966 30.300 -0.136 0.000 0.862 103 R HN 0.197 nan 8.270 nan 0.000 0.436 104 Y N -0.720 119.529 120.300 -0.084 0.000 2.519 104 Y HA 0.216 4.767 4.550 0.003 0.000 0.311 104 Y C 1.482 177.227 175.900 -0.258 0.000 1.207 104 Y CA 0.499 58.523 58.100 -0.127 0.000 1.289 104 Y CB 0.194 38.588 38.460 -0.110 0.000 1.059 104 Y HN 0.160 nan 8.280 nan 0.000 0.507 105 G N -1.376 107.291 108.800 -0.223 0.000 3.453 105 G HA2 0.318 4.279 3.960 0.003 0.000 0.263 105 G HA3 0.318 4.279 3.960 0.003 0.000 0.263 105 G C -0.042 174.698 174.900 -0.266 0.000 1.060 105 G CA 0.090 44.697 45.100 -0.822 0.000 0.793 105 G HN 0.104 nan 8.290 nan 0.000 0.532 106 V N 1.172 121.101 119.914 0.025 0.000 3.028 106 V HA 0.303 4.424 4.120 0.003 0.000 0.418 106 V C 0.311 176.525 176.094 0.199 0.000 1.433 106 V CA 0.108 62.555 62.300 0.244 0.000 1.543 106 V CB 0.006 31.956 31.823 0.212 0.000 1.329 106 V HN 0.412 nan 8.190 nan 0.000 0.646 107 S N -0.278 115.489 115.700 0.111 0.000 2.586 107 S HA 0.395 4.867 4.470 0.003 0.000 0.218 107 S C 0.108 174.735 174.600 0.046 0.000 0.761 107 S CA -0.600 57.663 58.200 0.105 0.000 0.999 107 S CB 0.089 63.363 63.200 0.122 0.000 1.634 107 S HN 0.467 nan 8.310 nan 0.000 0.482 108 R N 0.416 120.899 120.500 -0.029 0.000 2.395 108 R HA 0.346 4.688 4.340 0.003 0.000 0.280 108 R C 0.825 177.050 176.300 -0.125 0.000 0.742 108 R CA 0.629 56.696 56.100 -0.055 0.000 0.969 108 R CB 0.074 30.315 30.300 -0.099 0.000 1.679 108 R HN 0.559 nan 8.270 nan 0.000 0.480 109 I N -3.948 116.457 120.570 -0.276 0.000 4.033 109 I HA 0.398 4.569 4.170 0.003 0.000 0.296 109 I C 1.757 177.365 176.117 -0.848 0.000 1.210 109 I CA 0.372 61.246 61.300 -0.711 0.000 1.341 109 I CB -0.018 37.299 38.000 -1.140 0.000 1.369 109 I HN -0.072 nan 8.210 nan 0.000 0.453 110 A N 0.048 122.615 122.820 -0.421 0.000 2.206 110 A HA -0.052 4.269 4.320 0.003 0.000 0.211 110 A C 1.853 179.504 177.584 0.112 0.000 1.158 110 A CA 0.966 53.070 52.037 0.113 0.000 0.761 110 A CB -0.731 18.499 19.000 0.383 0.000 0.801 110 A HN 0.665 nan 8.150 nan 0.000 0.473 111 Y N -1.639 118.615 120.300 -0.076 0.000 2.500 111 Y HA 0.273 4.825 4.550 0.003 0.000 0.246 111 Y C 2.190 178.056 175.900 -0.057 0.000 1.146 111 Y CA 0.413 58.492 58.100 -0.034 0.000 1.230 111 Y CB 0.173 38.624 38.460 -0.016 0.000 1.214 111 Y HN 0.252 nan 8.280 nan 0.000 0.526 112 S N -0.094 115.592 115.700 -0.023 0.000 2.325 112 S HA 0.081 4.553 4.470 0.003 0.000 0.213 112 S C 1.159 175.710 174.600 -0.081 0.000 1.031 112 S CA 1.480 59.646 58.200 -0.056 0.000 0.984 112 S CB 0.067 63.190 63.200 -0.129 0.000 0.939 112 S HN 0.398 nan 8.310 nan 0.000 0.438 113 K N -0.521 119.837 120.400 -0.071 0.000 2.443 113 K HA 0.062 4.383 4.320 0.003 0.000 0.367 113 K C -1.684 174.927 176.600 0.018 0.000 0.609 113 K CA -0.284 55.981 56.287 -0.037 0.000 0.501 113 K CB -0.828 31.656 32.500 -0.027 0.000 2.001 113 K HN 0.117 nan 8.250 nan 0.000 0.734 114 D N 2.666 123.089 120.400 0.039 0.000 2.367 114 D HA 0.060 4.702 4.640 0.003 0.000 0.255 114 D C 1.005 177.393 176.300 0.147 0.000 1.300 114 D CA 0.087 54.141 54.000 0.090 0.000 0.959 114 D CB -0.102 40.739 40.800 0.069 0.000 1.064 114 D HN 0.223 nan 8.370 nan 0.000 0.509 115 F N 2.475 122.447 119.950 0.038 0.000 2.141 115 F HA -0.244 4.285 4.527 0.003 0.000 0.300 115 F C 1.996 177.826 175.800 0.051 0.000 1.079 115 F CA 1.354 59.384 58.000 0.049 0.000 1.264 115 F CB 0.102 39.136 39.000 0.057 0.000 1.011 115 F HN 0.308 nan 8.300 nan 0.000 0.487 116 E N -0.670 119.720 120.200 0.316 0.000 2.492 116 E HA -0.166 4.186 4.350 0.003 0.000 0.204 116 E C 1.422 178.122 176.600 0.167 0.000 1.073 116 E CA 1.350 57.871 56.400 0.202 0.000 0.887 116 E CB -0.377 29.393 29.700 0.117 0.000 0.813 116 E HN 0.407 nan 8.360 nan 0.000 0.562 117 T N -0.445 114.203 114.554 0.157 0.000 3.044 117 T HA 0.238 4.590 4.350 0.003 0.000 0.260 117 T C 1.053 175.807 174.700 0.089 0.000 1.019 117 T CA -0.058 62.100 62.100 0.097 0.000 0.921 117 T CB 0.524 69.427 68.868 0.059 0.000 1.053 117 T HN 0.021 nan 8.240 nan 0.000 0.533 118 L N 0.340 121.643 121.223 0.132 0.000 3.443 118 L HA 0.346 4.688 4.340 0.003 0.000 0.339 118 L C 1.032 178.070 176.870 0.279 0.000 1.326 118 L CA -0.125 54.767 54.840 0.086 0.000 0.920 118 L CB 0.630 42.634 42.059 -0.092 0.000 1.364 118 L HN -0.022 nan 8.230 nan 0.000 0.612 119 K N 0.099 120.771 120.400 0.454 0.000 2.074 119 K HA 0.080 4.402 4.320 0.003 0.000 0.214 119 K C 1.688 178.498 176.600 0.350 0.000 1.029 119 K CA 0.764 57.389 56.287 0.562 0.000 0.966 119 K CB -0.148 32.507 32.500 0.258 0.000 0.945 119 K HN -0.055 nan 8.250 nan 0.000 0.453 120 V N 3.327 123.354 119.914 0.188 0.000 2.568 120 V HA -0.260 3.861 4.120 0.003 0.000 0.253 120 V C 1.901 178.058 176.094 0.104 0.000 1.072 120 V CA 2.347 64.709 62.300 0.104 0.000 1.084 120 V CB -1.350 30.505 31.823 0.054 0.000 0.676 120 V HN 0.564 nan 8.190 nan 0.000 0.469 121 D N -0.096 120.390 120.400 0.144 0.000 2.292 121 D HA -0.326 4.315 4.640 0.003 0.000 0.205 121 D C 1.716 178.121 176.300 0.175 0.000 0.994 121 D CA 2.043 56.122 54.000 0.131 0.000 0.897 121 D CB -0.344 40.534 40.800 0.130 0.000 0.907 121 D HN 0.541 nan 8.370 nan 0.000 0.467 122 F N 0.250 120.245 119.950 0.076 0.000 2.637 122 F HA 0.337 4.866 4.527 0.003 0.000 0.284 122 F C 1.423 177.262 175.800 0.065 0.000 1.105 122 F CA -0.267 57.774 58.000 0.068 0.000 1.356 122 F CB 0.043 39.095 39.000 0.086 0.000 1.096 122 F HN -0.112 nan 8.300 nan 0.000 0.616 123 L N 1.175 122.245 121.223 -0.255 0.000 2.642 123 L HA -0.108 4.234 4.340 0.003 0.000 0.236 123 L C 2.309 179.023 176.870 -0.259 0.000 1.169 123 L CA 0.950 55.591 54.840 -0.333 0.000 0.851 123 L CB -1.157 40.856 42.059 -0.076 0.000 0.968 123 L HN 0.391 nan 8.230 nan 0.000 0.453 124 S N 0.679 116.256 115.700 -0.205 0.000 2.315 124 S HA -0.135 4.337 4.470 0.003 0.000 0.211 124 S C 1.651 176.165 174.600 -0.144 0.000 1.029 124 S CA 0.306 58.441 58.200 -0.108 0.000 0.956 124 S CB -0.246 62.938 63.200 -0.027 0.000 0.918 124 S HN 0.454 nan 8.310 nan 0.000 0.470 125 K N 1.372 121.679 120.400 -0.155 0.000 2.745 125 K HA 0.230 4.552 4.320 0.003 0.000 0.223 125 K C 1.105 177.577 176.600 -0.215 0.000 1.057 125 K CA -0.166 56.055 56.287 -0.110 0.000 1.217 125 K CB 0.112 32.617 32.500 0.009 0.000 0.993 125 K HN 0.391 nan 8.250 nan 0.000 0.478 126 L N 1.080 122.057 121.223 -0.410 0.000 2.162 126 L HA 0.151 4.493 4.340 0.003 0.000 0.205 126 L C -1.172 175.571 176.870 -0.212 0.000 1.086 126 L CA 0.749 55.324 54.840 -0.442 0.000 0.778 126 L CB -0.596 41.123 42.059 -0.568 0.000 0.928 126 L HN 0.086 nan 8.230 nan 0.000 0.446 127 P HA -0.187 nan 4.420 nan 0.000 0.208 127 P C 1.150 178.406 177.300 -0.073 0.000 1.189 127 P CA 1.746 64.809 63.100 -0.062 0.000 0.931 127 P CB -0.051 31.678 31.700 0.049 0.000 0.783 128 E N -0.694 119.485 120.200 -0.035 0.000 2.172 128 E HA -0.268 4.083 4.350 0.003 0.000 0.213 128 E C 1.989 178.534 176.600 -0.091 0.000 1.051 128 E CA 1.798 58.173 56.400 -0.042 0.000 0.860 128 E CB -1.527 28.153 29.700 -0.034 0.000 0.755 128 E HN 0.259 nan 8.360 nan 0.000 0.462 129 M N -0.087 119.460 119.600 -0.088 0.000 2.126 129 M HA -0.152 4.330 4.480 0.003 0.000 0.259 129 M C 2.330 178.564 176.300 -0.109 0.000 1.073 129 M CA 1.623 56.870 55.300 -0.088 0.000 1.103 129 M CB -0.420 32.189 32.600 0.015 0.000 1.284 129 M HN 0.073 nan 8.290 nan 0.000 0.420 130 L N -0.097 121.038 121.223 -0.147 0.000 1.971 130 L HA -0.302 4.040 4.340 0.003 0.000 0.215 130 L C 2.498 179.214 176.870 -0.258 0.000 1.072 130 L CA 1.443 56.133 54.840 -0.251 0.000 0.758 130 L CB -0.699 40.905 42.059 -0.757 0.000 0.889 130 L HN 0.240 nan 8.230 nan 0.000 0.433 131 K N 0.467 120.699 120.400 -0.281 0.000 1.998 131 K HA -0.290 4.031 4.320 0.003 0.000 0.228 131 K C 1.935 178.504 176.600 -0.052 0.000 1.053 131 K CA 2.382 58.662 56.287 -0.011 0.000 0.988 131 K CB -0.673 31.871 32.500 0.073 0.000 0.735 131 K HN 0.111 nan 8.250 nan 0.000 0.448 132 M N -0.889 118.617 119.600 -0.157 0.000 2.257 132 M HA -0.272 4.210 4.480 0.003 0.000 0.249 132 M C 1.883 177.997 176.300 -0.310 0.000 1.102 132 M CA 1.941 57.077 55.300 -0.273 0.000 1.047 132 M CB -0.551 31.788 32.600 -0.435 0.000 1.368 132 M HN 0.141 nan 8.290 nan 0.000 0.401 133 F N -0.553 119.336 119.950 -0.102 0.000 2.220 133 F HA -0.031 4.498 4.527 0.002 0.000 0.290 133 F C 2.435 178.193 175.800 -0.070 0.000 1.080 133 F CA 1.160 59.093 58.000 -0.111 0.000 1.318 133 F CB -0.794 38.098 39.000 -0.180 0.000 1.063 133 F HN 0.000 nan 8.300 nan 0.000 0.498 134 E N 0.831 121.125 120.200 0.156 0.000 2.169 134 E HA -0.253 4.099 4.350 0.003 0.000 0.202 134 E C 1.286 177.930 176.600 0.074 0.000 1.016 134 E CA 2.017 58.509 56.400 0.153 0.000 0.817 134 E CB -0.380 29.477 29.700 0.261 0.000 0.736 134 E HN 0.299 nan 8.360 nan 0.000 0.462 135 D N -1.778 118.639 120.400 0.028 0.000 2.333 135 D HA 0.008 4.650 4.640 0.003 0.000 0.208 135 D C 1.768 178.025 176.300 -0.071 0.000 0.984 135 D CA 0.491 54.466 54.000 -0.041 0.000 0.873 135 D CB 0.026 40.797 40.800 -0.048 0.000 0.935 135 D HN 0.053 nan 8.370 nan 0.000 0.521 136 R N 0.115 120.607 120.500 -0.014 0.000 2.156 136 R HA 0.216 4.558 4.340 0.003 0.000 0.207 136 R C 1.299 177.616 176.300 0.029 0.000 1.040 136 R CA 0.513 56.615 56.100 0.003 0.000 1.013 136 R CB -0.035 30.298 30.300 0.054 0.000 0.931 136 R HN 0.071 nan 8.270 nan 0.000 0.465 137 L N 0.426 121.688 121.223 0.065 0.000 2.627 137 L HA 0.070 4.412 4.340 0.003 0.000 0.232 137 L C 1.774 178.660 176.870 0.026 0.000 1.150 137 L CA -0.309 54.583 54.840 0.088 0.000 0.917 137 L CB -0.199 41.952 42.059 0.154 0.000 1.104 137 L HN 0.372 nan 8.230 nan 0.000 0.445 138 C N 0.229 119.486 119.300 -0.071 0.000 2.667 138 C HA -0.164 4.297 4.460 0.003 0.000 0.287 138 C C 2.851 177.790 174.990 -0.085 0.000 1.256 138 C CA 0.950 59.873 59.018 -0.158 0.000 1.738 138 C CB -0.441 27.047 27.740 -0.420 0.000 2.113 138 C HN 0.593 nan 8.230 nan 0.000 0.470 139 H N 0.584 119.667 119.070 0.022 0.000 2.512 139 H HA 0.200 4.757 4.556 0.003 0.000 0.279 139 H C 0.661 175.990 175.328 0.001 0.000 0.999 139 H CA 0.639 56.692 56.048 0.008 0.000 1.283 139 H CB -0.354 29.412 29.762 0.006 0.000 1.421 139 H HN 0.586 nan 8.280 nan 0.000 0.554 140 K N 0.509 120.969 120.400 0.100 0.000 2.118 140 K HA 0.180 4.501 4.320 0.003 0.000 0.267 140 K C 0.848 177.447 176.600 -0.002 0.000 0.991 140 K CA -0.217 56.104 56.287 0.058 0.000 0.916 140 K CB 1.588 34.133 32.500 0.076 0.000 1.041 140 K HN -0.121 nan 8.250 nan 0.000 0.455 141 T N 1.053 115.556 114.554 -0.084 0.000 2.770 141 T HA -0.063 4.289 4.350 0.003 0.000 0.263 141 T C 0.035 174.476 174.700 -0.430 0.000 1.039 141 T CA 1.374 63.294 62.100 -0.300 0.000 1.142 141 T CB -0.102 68.513 68.868 -0.422 0.000 0.868 141 T HN 0.365 nan 8.240 nan 0.000 0.435 142 Y N -0.775 119.530 120.300 0.007 0.000 2.549 142 Y HA 0.462 5.014 4.550 0.003 0.000 0.339 142 Y C 0.785 176.743 175.900 0.097 0.000 1.053 142 Y CA -1.618 56.502 58.100 0.033 0.000 1.105 142 Y CB 0.825 39.253 38.460 -0.054 0.000 1.258 142 Y HN -0.197 nan 8.280 nan 0.000 0.478 143 L N 0.986 122.403 121.223 0.323 0.000 2.283 143 L HA -0.279 4.063 4.340 0.003 0.000 0.217 143 L C 1.293 178.243 176.870 0.133 0.000 1.104 143 L CA 1.865 56.815 54.840 0.183 0.000 0.772 143 L CB -0.519 41.601 42.059 0.102 0.000 0.899 143 L HN 0.626 nan 8.230 nan 0.000 0.439 144 N N -0.958 117.823 118.700 0.135 0.000 2.275 144 N HA 0.311 5.052 4.740 0.003 0.000 0.236 144 N C 0.568 176.142 175.510 0.106 0.000 1.154 144 N CA 0.626 53.733 53.050 0.096 0.000 0.866 144 N CB 0.525 39.051 38.487 0.065 0.000 1.093 144 N HN 0.290 nan 8.380 nan 0.000 0.515 145 G N 0.440 109.316 108.800 0.126 0.000 2.662 145 G HA2 -0.312 3.650 3.960 0.003 0.000 0.236 145 G HA3 -0.312 3.650 3.960 0.003 0.000 0.236 145 G C 0.352 175.320 174.900 0.112 0.000 1.212 145 G CA 0.178 45.333 45.100 0.090 0.000 0.968 145 G HN 0.313 nan 8.290 nan 0.000 0.576 146 D N 0.892 121.327 120.400 0.058 0.000 2.104 146 D HA -0.042 4.599 4.640 0.003 0.000 0.194 146 D C 0.974 177.439 176.300 0.274 0.000 0.994 146 D CA 1.818 55.841 54.000 0.038 0.000 0.830 146 D CB -0.146 40.552 40.800 -0.170 0.000 0.959 146 D HN 0.668 nan 8.370 nan 0.000 0.452 147 H N -0.502 118.685 119.070 0.194 0.000 2.569 147 H HA 0.372 4.929 4.556 0.002 0.000 0.357 147 H C -0.367 174.904 175.328 -0.094 0.000 1.153 147 H CA -1.239 54.882 56.048 0.122 0.000 1.193 147 H CB 2.353 32.154 29.762 0.064 0.000 1.602 147 H HN -0.262 nan 8.280 nan 0.000 0.523 148 V N 2.690 122.340 119.914 -0.439 0.000 2.617 148 V HA -0.026 4.095 4.120 0.003 0.000 0.304 148 V C 0.985 176.880 176.094 -0.331 0.000 1.040 148 V CA 0.351 62.142 62.300 -0.847 0.000 1.149 148 V CB 0.151 31.264 31.823 -1.184 0.000 0.914 148 V HN 0.905 nan 8.190 nan 0.000 0.487 149 T N 0.660 115.051 114.554 -0.272 0.000 2.735 149 T HA 0.370 4.722 4.350 0.003 0.000 0.262 149 T C 1.052 175.737 174.700 -0.026 0.000 0.955 149 T CA 0.121 62.187 62.100 -0.057 0.000 1.022 149 T CB 1.322 70.175 68.868 -0.025 0.000 1.455 149 T HN 0.788 nan 8.240 nan 0.000 0.583 150 H N -1.305 117.761 119.070 -0.007 0.000 2.547 150 H HA 0.296 4.853 4.556 0.003 0.000 0.272 150 H C -1.490 173.858 175.328 0.034 0.000 0.971 150 H CA 0.192 56.286 56.048 0.076 0.000 1.245 150 H CB -1.699 28.099 29.762 0.059 0.000 1.440 150 H HN 0.374 nan 8.280 nan 0.000 0.540 151 P HA -0.033 nan 4.420 nan 0.000 0.229 151 P C 1.246 178.456 177.300 -0.151 0.000 1.160 151 P CA 0.860 63.824 63.100 -0.227 0.000 0.777 151 P CB 0.268 31.820 31.700 -0.248 0.000 0.814 152 D N -0.401 119.876 120.400 -0.205 0.000 2.157 152 D HA -0.183 4.459 4.640 0.003 0.000 0.197 152 D C 1.765 177.979 176.300 -0.144 0.000 0.995 152 D CA 1.403 55.275 54.000 -0.213 0.000 0.860 152 D CB -0.921 39.583 40.800 -0.495 0.000 1.016 152 D HN 0.083 nan 8.370 nan 0.000 0.452 153 F N 1.109 121.082 119.950 0.038 0.000 2.048 153 F HA -0.278 4.250 4.527 0.002 0.000 0.296 153 F C 2.816 178.670 175.800 0.090 0.000 1.109 153 F CA 1.161 59.215 58.000 0.090 0.000 1.214 153 F CB -1.079 37.927 39.000 0.009 0.000 0.963 153 F HN -0.027 nan 8.300 nan 0.000 0.491 154 M N -0.613 119.098 119.600 0.185 0.000 2.308 154 M HA -0.312 4.169 4.480 0.003 0.000 0.257 154 M C 2.317 178.601 176.300 -0.027 0.000 1.070 154 M CA 1.993 57.323 55.300 0.050 0.000 1.080 154 M CB -1.032 31.559 32.600 -0.015 0.000 1.274 154 M HN 0.312 nan 8.290 nan 0.000 0.434 155 L N -0.113 121.035 121.223 -0.125 0.000 1.963 155 L HA -0.281 4.061 4.340 0.003 0.000 0.220 155 L C 2.394 179.150 176.870 -0.189 0.000 1.076 155 L CA 2.284 56.948 54.840 -0.294 0.000 0.772 155 L CB -1.330 40.386 42.059 -0.572 0.000 0.892 155 L HN 0.382 nan 8.230 nan 0.000 0.435 156 Y N 0.204 120.447 120.300 -0.094 0.000 2.181 156 Y HA -0.394 4.158 4.550 0.003 0.000 0.279 156 Y C 2.240 178.160 175.900 0.033 0.000 1.228 156 Y CA 2.447 60.584 58.100 0.061 0.000 1.164 156 Y CB -0.641 37.938 38.460 0.199 0.000 0.959 156 Y HN 0.542 nan 8.280 nan 0.000 0.521 157 D N -0.750 119.520 120.400 -0.217 0.000 2.149 157 D HA -0.027 4.615 4.640 0.003 0.000 0.206 157 D C 2.317 178.490 176.300 -0.213 0.000 0.967 157 D CA 1.358 55.198 54.000 -0.267 0.000 0.848 157 D CB -0.490 40.285 40.800 -0.041 0.000 0.998 157 D HN 0.406 nan 8.370 nan 0.000 0.474 158 A N 0.694 123.417 122.820 -0.160 0.000 1.894 158 A HA -0.260 4.062 4.320 0.003 0.000 0.220 158 A C 2.379 179.876 177.584 -0.145 0.000 1.237 158 A CA 1.886 53.842 52.037 -0.135 0.000 0.660 158 A CB -1.222 17.685 19.000 -0.155 0.000 0.835 158 A HN 0.371 nan 8.150 nan 0.000 0.461 159 L N -0.941 120.155 121.223 -0.211 0.000 1.989 159 L HA -0.233 4.109 4.340 0.003 0.000 0.211 159 L C 2.518 179.289 176.870 -0.166 0.000 1.071 159 L CA 1.833 56.559 54.840 -0.189 0.000 0.749 159 L CB -0.690 41.237 42.059 -0.219 0.000 0.890 159 L HN 0.528 nan 8.230 nan 0.000 0.431 160 D N -0.196 120.037 120.400 -0.278 0.000 2.149 160 D HA -0.197 4.445 4.640 0.003 0.000 0.194 160 D C 1.994 178.261 176.300 -0.055 0.000 1.001 160 D CA 1.445 55.313 54.000 -0.220 0.000 0.849 160 D CB 0.010 40.588 40.800 -0.370 0.000 0.939 160 D HN 0.070 nan 8.370 nan 0.000 0.449 161 V N -0.443 119.441 119.914 -0.049 0.000 2.719 161 V HA -0.110 4.012 4.120 0.003 0.000 0.252 161 V C 2.472 178.595 176.094 0.048 0.000 1.065 161 V CA 0.859 63.166 62.300 0.011 0.000 1.086 161 V CB 0.200 32.002 31.823 -0.035 0.000 0.700 161 V HN 0.150 nan 8.190 nan 0.000 0.467 162 V N -0.065 119.855 119.914 0.010 0.000 2.453 162 V HA -0.210 3.911 4.120 0.003 0.000 0.247 162 V C 2.285 178.401 176.094 0.036 0.000 1.048 162 V CA 1.635 63.948 62.300 0.022 0.000 1.049 162 V CB -0.499 31.318 31.823 -0.010 0.000 0.672 162 V HN 0.437 nan 8.190 nan 0.000 0.457 163 L N -1.307 119.930 121.223 0.023 0.000 2.012 163 L HA -0.245 4.096 4.340 0.003 0.000 0.210 163 L C 2.439 179.325 176.870 0.026 0.000 1.073 163 L CA 2.182 57.029 54.840 0.012 0.000 0.748 163 L CB -0.908 41.149 42.059 -0.004 0.000 0.891 163 L HN 0.325 nan 8.230 nan 0.000 0.431 164 Y N 0.149 120.409 120.300 -0.068 0.000 1.929 164 Y HA -0.449 4.102 4.550 0.003 0.000 0.247 164 Y C 2.860 178.704 175.900 -0.092 0.000 1.176 164 Y CA 2.339 60.386 58.100 -0.088 0.000 1.075 164 Y CB -0.414 37.998 38.460 -0.081 0.000 0.907 164 Y HN 0.053 nan 8.280 nan 0.000 0.499 165 M N -0.573 119.176 119.600 0.249 0.000 2.143 165 M HA -0.194 4.288 4.480 0.003 0.000 0.258 165 M C -0.078 176.225 176.300 0.005 0.000 1.071 165 M CA 2.038 57.400 55.300 0.103 0.000 1.088 165 M CB -0.994 31.607 32.600 0.001 0.000 1.360 165 M HN 0.433 nan 8.290 nan 0.000 0.404 166 D N -1.890 118.506 120.400 -0.007 0.000 2.634 166 D HA 0.220 4.862 4.640 0.003 0.000 0.236 166 D C -2.145 174.141 176.300 -0.022 0.000 1.323 166 D CA -1.265 52.720 54.000 -0.026 0.000 0.884 166 D CB 0.904 41.692 40.800 -0.019 0.000 1.496 166 D HN -0.078 nan 8.370 nan 0.000 0.525 167 P HA -0.325 nan 4.420 nan 0.000 0.214 167 P C 1.893 179.188 177.300 -0.008 0.000 0.989 167 P CA 2.060 65.139 63.100 -0.034 0.000 1.008 167 P CB 0.034 31.702 31.700 -0.054 0.000 0.747 168 M N -1.456 118.139 119.600 -0.010 0.000 2.422 168 M HA -0.391 4.090 4.480 0.003 0.000 0.252 168 M C 2.461 178.779 176.300 0.031 0.000 1.058 168 M CA 2.673 57.975 55.300 0.003 0.000 1.060 168 M CB -2.162 30.435 32.600 -0.005 0.000 1.305 168 M HN 0.241 nan 8.290 nan 0.000 0.435 169 C N 0.049 119.372 119.300 0.039 0.000 2.316 169 C HA -0.237 4.224 4.460 0.003 0.000 0.251 169 C C 1.485 176.579 174.990 0.173 0.000 1.055 169 C CA 0.779 59.846 59.018 0.082 0.000 1.862 169 C CB -2.100 25.668 27.740 0.046 0.000 2.070 169 C HN 0.581 nan 8.230 nan 0.000 0.418 170 L N 2.127 123.433 121.223 0.139 0.000 2.334 170 L HA 0.342 4.683 4.340 0.003 0.000 0.286 170 L C 0.640 177.597 176.870 0.145 0.000 1.108 170 L CA 0.637 55.604 54.840 0.212 0.000 0.875 170 L CB 0.199 42.327 42.059 0.116 0.000 1.246 170 L HN 0.506 nan 8.230 nan 0.000 0.439 171 D N 1.564 122.037 120.400 0.123 0.000 2.900 171 D HA 0.101 4.743 4.640 0.003 0.000 0.175 171 D C 1.783 177.996 176.300 -0.145 0.000 1.476 171 D CA 0.411 54.404 54.000 -0.011 0.000 1.488 171 D CB 0.201 40.980 40.800 -0.035 0.000 1.426 171 D HN 0.320 nan 8.370 nan 0.000 0.295 172 A N -0.148 122.447 122.820 -0.376 0.000 2.292 172 A HA 0.085 4.407 4.320 0.003 0.000 0.209 172 A C -0.131 176.931 177.584 -0.869 0.000 1.209 172 A CA 0.694 52.352 52.037 -0.632 0.000 0.746 172 A CB -0.773 17.748 19.000 -0.798 0.000 0.764 172 A HN 0.300 nan 8.150 nan 0.000 0.492 173 F N -0.637 119.313 119.950 -0.001 0.000 2.542 173 F HA 0.284 4.813 4.527 0.003 0.000 0.323 173 F C -1.624 174.184 175.800 0.013 0.000 1.411 173 F CA -2.376 55.627 58.000 0.006 0.000 1.124 173 F CB 0.994 39.997 39.000 0.004 0.000 1.331 173 F HN 0.051 nan 8.300 nan 0.000 0.560 174 P HA -0.178 nan 4.420 nan 0.000 0.217 174 P C 1.308 178.669 177.300 0.101 0.000 1.151 174 P CA 1.287 64.432 63.100 0.074 0.000 0.828 174 P CB 0.445 32.161 31.700 0.026 0.000 0.788 175 K N 0.057 120.523 120.400 0.109 0.000 2.074 175 K HA -0.107 4.214 4.320 0.003 0.000 0.209 175 K C 2.354 179.051 176.600 0.162 0.000 1.048 175 K CA 1.050 57.405 56.287 0.115 0.000 0.926 175 K CB -1.144 31.420 32.500 0.107 0.000 0.713 175 K HN 0.307 nan 8.250 nan 0.000 0.444 176 L N 0.240 121.561 121.223 0.164 0.000 1.982 176 L HA -0.141 4.201 4.340 0.003 0.000 0.206 176 L C 2.488 179.462 176.870 0.173 0.000 1.078 176 L CA 0.697 55.617 54.840 0.133 0.000 0.749 176 L CB -0.764 41.336 42.059 0.069 0.000 0.894 176 L HN -0.149 nan 8.230 nan 0.000 0.436 177 V N -0.452 119.547 119.914 0.143 0.000 2.311 177 V HA -0.460 3.661 4.120 0.003 0.000 0.256 177 V C 2.663 178.834 176.094 0.129 0.000 1.077 177 V CA 2.239 64.611 62.300 0.120 0.000 1.067 177 V CB -0.666 31.212 31.823 0.092 0.000 0.659 177 V HN 0.627 nan 8.190 nan 0.000 0.451 178 C N -1.251 118.122 119.300 0.121 0.000 2.432 178 C HA -0.167 4.294 4.460 0.003 0.000 0.277 178 C C 2.488 177.545 174.990 0.111 0.000 1.249 178 C CA 1.139 60.211 59.018 0.090 0.000 1.725 178 C CB -1.119 26.661 27.740 0.067 0.000 2.028 178 C HN 0.672 nan 8.230 nan 0.000 0.477 179 F N 1.801 121.757 119.950 0.010 0.000 2.021 179 F HA -0.337 4.191 4.527 0.002 0.000 0.297 179 F C 2.476 178.300 175.800 0.040 0.000 1.152 179 F CA 2.675 60.677 58.000 0.004 0.000 1.201 179 F CB -0.686 38.311 39.000 -0.005 0.000 0.951 179 F HN 0.185 nan 8.300 nan 0.000 0.504 180 K N 0.321 121.048 120.400 0.546 0.000 2.117 180 K HA -0.347 3.975 4.320 0.003 0.000 0.215 180 K C 2.038 178.749 176.600 0.184 0.000 1.053 180 K CA 2.588 59.156 56.287 0.469 0.000 0.935 180 K CB -0.303 32.417 32.500 0.366 0.000 0.719 180 K HN 0.400 nan 8.250 nan 0.000 0.460 181 K N -0.066 120.390 120.400 0.094 0.000 2.002 181 K HA -0.171 4.151 4.320 0.003 0.000 0.209 181 K C 2.355 178.914 176.600 -0.070 0.000 1.048 181 K CA 1.534 57.832 56.287 0.019 0.000 0.930 181 K CB -0.257 32.252 32.500 0.014 0.000 0.714 181 K HN 0.187 nan 8.250 nan 0.000 0.438 182 R N 0.723 121.135 120.500 -0.147 0.000 2.154 182 R HA -0.180 4.162 4.340 0.003 0.000 0.248 182 R C 2.106 178.273 176.300 -0.222 0.000 1.155 182 R CA 1.164 57.128 56.100 -0.227 0.000 0.979 182 R CB -0.059 30.013 30.300 -0.381 0.000 0.869 182 R HN 0.155 nan 8.270 nan 0.000 0.452 183 I N 1.310 121.716 120.570 -0.274 0.000 2.188 183 I HA -0.213 3.959 4.170 0.003 0.000 0.237 183 I C 1.588 177.582 176.117 -0.204 0.000 1.073 183 I CA 1.318 62.465 61.300 -0.255 0.000 1.359 183 I CB -1.122 36.693 38.000 -0.308 0.000 1.083 183 I HN 0.269 nan 8.210 nan 0.000 0.412 184 E N 1.260 121.333 120.200 -0.212 0.000 2.379 184 E HA 0.165 4.516 4.350 0.003 0.000 0.209 184 E C 0.812 177.368 176.600 -0.074 0.000 1.284 184 E CA 0.380 56.686 56.400 -0.156 0.000 1.333 184 E CB -0.048 29.584 29.700 -0.113 0.000 1.307 184 E HN 0.375 nan 8.360 nan 0.000 0.441 185 A N 0.879 123.656 122.820 -0.071 0.000 2.498 185 A HA 0.265 4.587 4.320 0.003 0.000 0.238 185 A C 0.664 178.236 177.584 -0.021 0.000 1.225 185 A CA -0.474 51.538 52.037 -0.043 0.000 0.978 185 A CB 0.396 19.361 19.000 -0.058 0.000 1.142 185 A HN 0.291 nan 8.150 nan 0.000 0.552 186 I N 1.503 122.062 120.570 -0.019 0.000 2.416 186 I HA 0.130 4.301 4.170 0.003 0.000 0.288 186 I C -1.536 174.601 176.117 0.034 0.000 1.051 186 I CA -1.778 59.537 61.300 0.025 0.000 1.375 186 I CB 1.412 39.436 38.000 0.039 0.000 1.407 186 I HN 0.050 nan 8.210 nan 0.000 0.516 187 P HA -0.269 nan 4.420 nan 0.000 0.209 187 P C 1.238 178.563 177.300 0.043 0.000 1.167 187 P CA 1.653 64.774 63.100 0.036 0.000 0.941 187 P CB 0.004 31.725 31.700 0.035 0.000 0.787 188 Q N -0.890 118.944 119.800 0.057 0.000 2.103 188 Q HA -0.229 4.113 4.340 0.003 0.000 0.213 188 Q C 2.078 178.114 176.000 0.060 0.000 1.008 188 Q CA 1.565 57.401 55.803 0.054 0.000 0.879 188 Q CB -1.170 27.608 28.738 0.067 0.000 0.946 188 Q HN 0.249 nan 8.270 nan 0.000 0.413 189 I N 1.551 122.159 120.570 0.064 0.000 2.208 189 I HA -0.245 3.926 4.170 0.003 0.000 0.245 189 I C 2.255 178.395 176.117 0.037 0.000 1.097 189 I CA 1.448 62.772 61.300 0.040 0.000 1.363 189 I CB -1.323 36.668 38.000 -0.016 0.000 1.051 189 I HN 0.343 nan 8.210 nan 0.000 0.413 190 D N 1.181 121.590 120.400 0.016 0.000 2.182 190 D HA -0.251 4.391 4.640 0.003 0.000 0.201 190 D C 2.094 178.416 176.300 0.037 0.000 0.986 190 D CA 1.181 55.185 54.000 0.008 0.000 0.847 190 D CB 0.089 40.894 40.800 0.008 0.000 0.942 190 D HN 0.292 nan 8.370 nan 0.000 0.467 191 K N -1.149 119.288 120.400 0.062 0.000 2.283 191 K HA -0.182 4.140 4.320 0.003 0.000 0.202 191 K C 1.856 178.545 176.600 0.148 0.000 1.048 191 K CA 0.627 56.964 56.287 0.082 0.000 0.948 191 K CB 0.017 32.557 32.500 0.067 0.000 0.742 191 K HN 0.161 nan 8.250 nan 0.000 0.458 192 Y N 0.855 121.150 120.300 -0.007 0.000 2.197 192 Y HA -0.076 4.476 4.550 0.003 0.000 0.281 192 Y C 1.765 177.673 175.900 0.014 0.000 1.099 192 Y CA 0.658 58.765 58.100 0.011 0.000 1.092 192 Y CB -0.684 37.767 38.460 -0.015 0.000 1.028 192 Y HN -0.179 nan 8.280 nan 0.000 0.489 193 L N 0.791 121.883 121.223 -0.218 0.000 2.143 193 L HA -0.419 3.922 4.340 0.003 0.000 0.231 193 L C 2.109 178.955 176.870 -0.040 0.000 1.106 193 L CA 2.757 57.355 54.840 -0.403 0.000 0.827 193 L CB -1.303 40.584 42.059 -0.287 0.000 0.915 193 L HN 0.385 nan 8.230 nan 0.000 0.448 194 K N -0.362 120.045 120.400 0.013 0.000 2.288 194 K HA -0.032 4.289 4.320 0.003 0.000 0.201 194 K C 1.331 177.978 176.600 0.077 0.000 1.048 194 K CA 0.571 56.894 56.287 0.060 0.000 0.956 194 K CB 0.014 32.541 32.500 0.045 0.000 0.746 194 K HN 0.485 nan 8.250 nan 0.000 0.461 195 S N 0.477 116.226 115.700 0.082 0.000 2.617 195 S HA 0.015 4.486 4.470 0.003 0.000 0.259 195 S C 0.896 175.551 174.600 0.091 0.000 1.301 195 S CA -0.410 57.848 58.200 0.097 0.000 0.984 195 S CB 1.281 64.566 63.200 0.141 0.000 0.954 195 S HN 0.184 nan 8.310 nan 0.000 0.572 196 S N -1.079 114.672 115.700 0.086 0.000 2.763 196 S HA 0.263 4.735 4.470 0.003 0.000 0.237 196 S C 0.734 175.387 174.600 0.089 0.000 0.966 196 S CA -0.327 57.914 58.200 0.068 0.000 1.017 196 S CB -0.419 62.812 63.200 0.052 0.000 0.780 196 S HN 0.766 nan 8.310 nan 0.000 0.476 197 K N -0.039 120.451 120.400 0.149 0.000 2.443 197 K HA 0.145 4.466 4.320 0.003 0.000 0.200 197 K C -0.215 176.539 176.600 0.257 0.000 1.278 197 K CA -0.327 56.106 56.287 0.244 0.000 0.925 197 K CB 0.176 32.906 32.500 0.384 0.000 1.225 197 K HN 0.424 nan 8.250 nan 0.000 0.514 198 Y N 2.973 123.153 120.300 -0.202 0.000 2.632 198 Y HA 0.097 4.648 4.550 0.003 0.000 0.329 198 Y C -0.215 175.595 175.900 -0.150 0.000 1.174 198 Y CA -0.459 57.296 58.100 -0.575 0.000 1.469 198 Y CB 0.001 37.916 38.460 -0.908 0.000 1.242 198 Y HN -0.036 nan 8.280 nan 0.000 0.540 199 I N 7.787 128.169 120.570 -0.312 0.000 2.416 199 I HA 0.196 4.367 4.170 0.003 0.000 0.288 199 I C 1.140 176.813 176.117 -0.740 0.000 1.051 199 I CA 0.068 61.164 61.300 -0.340 0.000 1.375 199 I CB 0.900 38.838 38.000 -0.103 0.000 1.407 199 I HN 0.884 nan 8.210 nan 0.000 0.516 200 A N 8.766 131.291 122.820 -0.491 0.000 1.881 200 A HA 0.009 4.331 4.320 0.003 0.000 0.208 200 A C 0.417 178.002 177.584 0.001 0.000 1.264 200 A CA 1.122 52.965 52.037 -0.324 0.000 0.629 200 A CB -0.149 18.848 19.000 -0.006 0.000 0.906 200 A HN 0.903 nan 8.150 nan 0.000 0.476 201 W N -1.530 119.709 121.300 -0.102 0.000 3.018 201 W HA 0.615 5.277 4.660 0.002 0.000 0.352 201 W C -3.142 173.356 176.519 -0.036 0.000 1.230 201 W CA -1.820 55.499 57.345 -0.043 0.000 1.162 201 W CB 0.073 29.581 29.460 0.080 0.000 1.483 201 W HN 0.274 nan 8.180 nan 0.000 0.584 202 P HA 0.091 nan 4.420 nan 0.000 0.271 202 P C 1.249 178.556 177.300 0.012 0.000 1.220 202 P CA 0.042 63.221 63.100 0.131 0.000 0.768 202 P CB 1.481 33.097 31.700 -0.139 0.000 0.848 203 L N 0.866 122.160 121.223 0.118 0.000 2.017 203 L HA -0.223 4.118 4.340 0.003 0.000 0.208 203 L C 2.501 179.344 176.870 -0.044 0.000 1.073 203 L CA 1.566 56.430 54.840 0.040 0.000 0.745 203 L CB -0.970 41.117 42.059 0.047 0.000 0.894 203 L HN 0.422 nan 8.230 nan 0.000 0.432 204 Q N 0.241 119.979 119.800 -0.103 0.000 1.406 204 Q HA 0.153 4.494 4.340 0.003 0.000 0.606 204 Q C 0.738 176.663 176.000 -0.125 0.000 0.922 204 Q CA 1.582 57.331 55.803 -0.089 0.000 0.902 204 Q CB -0.343 28.337 28.738 -0.097 0.000 0.946 204 Q HN 0.320 nan 8.270 nan 0.000 0.350 205 G N -2.856 105.847 108.800 -0.162 0.000 2.815 205 G HA2 0.249 4.210 3.960 0.003 0.000 0.305 205 G HA3 0.249 4.210 3.960 0.003 0.000 0.305 205 G C -1.096 173.637 174.900 -0.280 0.000 1.277 205 G CA -0.349 44.569 45.100 -0.304 0.000 0.795 205 G HN 0.435 nan 8.290 nan 0.000 0.528 206 W N -0.287 120.939 121.300 -0.124 0.000 3.316 206 W HA 0.305 4.967 4.660 0.003 0.000 0.327 206 W C 1.174 177.646 176.519 -0.078 0.000 1.232 206 W CA 0.054 57.321 57.345 -0.131 0.000 1.805 206 W CB 0.669 30.014 29.460 -0.192 0.000 1.090 206 W HN 0.380 nan 8.180 nan 0.000 0.654 207 Q N -0.020 119.854 119.800 0.122 0.000 2.165 207 Q HA 0.327 4.668 4.340 0.003 0.000 0.245 207 Q C 0.326 176.387 176.000 0.102 0.000 0.841 207 Q CA -0.095 55.759 55.803 0.085 0.000 1.078 207 Q CB 0.586 29.348 28.738 0.040 0.000 1.169 207 Q HN -0.048 nan 8.270 nan 0.000 0.475 208 A N -0.035 122.857 122.820 0.120 0.000 2.363 208 A HA 0.584 4.905 4.320 0.003 0.000 0.270 208 A C 0.241 177.917 177.584 0.153 0.000 1.121 208 A CA -0.176 51.942 52.037 0.135 0.000 0.800 208 A CB 0.526 19.574 19.000 0.079 0.000 1.052 208 A HN 0.234 nan 8.150 nan 0.000 0.493 209 T N 0.000 114.667 114.554 0.189 0.000 3.816 209 T HA 0.000 4.352 4.350 0.003 0.000 0.228 209 T CA 0.000 62.201 62.100 0.168 0.000 1.349 209 T CB 0.000 69.029 68.868 0.268 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658