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 3oqv_1_A DATA FIRST_RESID 28 DATA SEQUENCE RGEHALIGIS AGNSYFSQKN TVMLLQWAGQ RFERTDVVYV DTHIDEMLIA DATA SEQUENCE DGRSAQEAER SVKRTLKDLR RRLRRSLESV GDHAERFRVR SLSELQETPE DATA SEQUENCE YRAVRERTDR AFEEDAEFAT ACEDMVRAVV MNRPGDGVGI SAEHLRAGLN DATA SEQUENCE YVLAEAPLFA DSPGVFSVPS SVLCYHIDTP ITAFLSRREX GFRAAEGQAY DATA SEQUENCE VVVRPQELAD AA 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.197 176.300 -0.172 0.000 0.893 28 R CA 0.000 55.992 56.100 -0.179 0.000 0.921 28 R CB 0.000 30.198 30.300 -0.170 0.000 0.687 29 G N 0.392 109.005 108.800 -0.311 0.000 2.636 29 G HA2 0.357 4.314 3.960 -0.005 0.000 0.246 29 G HA3 0.357 4.314 3.960 -0.005 0.000 0.246 29 G C 0.402 175.357 174.900 0.092 0.000 1.216 29 G CA 0.460 45.461 45.100 -0.164 0.000 0.854 29 G HN 0.558 nan 8.290 nan 0.000 0.572 30 E N -0.934 119.398 120.200 0.221 0.000 2.011 30 E HA 0.000 4.348 4.350 -0.005 0.000 0.191 30 E C 0.545 177.320 176.600 0.290 0.000 0.980 30 E CA 0.807 57.329 56.400 0.202 0.000 0.814 30 E CB 0.106 29.898 29.700 0.154 0.000 0.775 30 E HN 0.508 nan 8.360 nan 0.000 0.454 31 H N -1.185 117.983 119.070 0.164 0.000 2.865 31 H HA 0.598 5.151 4.556 -0.004 0.000 0.362 31 H C -1.839 173.265 175.328 -0.373 0.000 1.114 31 H CA -0.622 55.399 56.048 -0.046 0.000 1.208 31 H CB 1.689 31.415 29.762 -0.060 0.000 1.727 31 H HN 0.180 nan 8.280 nan 0.000 0.534 32 A N 4.344 126.463 122.820 -1.168 0.000 2.355 32 A HA 0.524 4.842 4.320 -0.005 0.000 0.324 32 A C -1.494 175.512 177.584 -0.963 0.000 1.117 32 A CA -0.776 50.577 52.037 -1.139 0.000 0.785 32 A CB 1.601 19.806 19.000 -1.326 0.000 1.254 32 A HN 0.486 nan 8.150 nan 0.000 0.453 33 L N 2.444 123.367 121.223 -0.500 0.000 2.313 33 L HA 0.707 5.045 4.340 -0.005 0.000 0.283 33 L C -1.177 175.631 176.870 -0.104 0.000 1.013 33 L CA -0.156 54.508 54.840 -0.295 0.000 0.816 33 L CB 0.943 42.935 42.059 -0.111 0.000 1.236 33 L HN 0.553 nan 8.230 nan 0.000 0.419 34 I N 5.540 126.075 120.570 -0.058 0.000 2.371 34 I HA 0.431 4.598 4.170 -0.005 0.000 0.282 34 I C 0.613 176.745 176.117 0.025 0.000 1.031 34 I CA -0.364 60.965 61.300 0.048 0.000 1.180 34 I CB 1.291 39.335 38.000 0.073 0.000 1.336 34 I HN 0.806 nan 8.210 nan 0.000 0.467 35 G N 7.339 116.188 108.800 0.081 0.000 2.338 35 G HA2 0.683 4.641 3.960 -0.005 0.000 0.298 35 G HA3 0.683 4.641 3.960 -0.005 0.000 0.298 35 G C -0.500 174.372 174.900 -0.046 0.000 1.140 35 G CA -0.360 44.776 45.100 0.060 0.000 0.860 35 G HN 0.527 nan 8.290 nan 0.000 0.470 36 I N 2.637 123.115 120.570 -0.153 0.000 2.420 36 I HA 0.201 4.369 4.170 -0.005 0.000 0.282 36 I C 0.552 176.651 176.117 -0.031 0.000 1.019 36 I CA -0.614 60.463 61.300 -0.371 0.000 1.130 36 I CB 1.733 39.386 38.000 -0.578 0.000 1.262 36 I HN 0.544 nan 8.210 nan 0.000 0.454 37 S N 4.508 120.267 115.700 0.099 0.000 2.610 37 S HA 0.479 4.946 4.470 -0.005 0.000 0.273 37 S C 1.210 175.908 174.600 0.164 0.000 1.274 37 S CA -0.108 58.207 58.200 0.192 0.000 1.023 37 S CB 1.947 65.308 63.200 0.269 0.000 0.962 37 S HN 0.687 nan 8.310 nan 0.000 0.523 38 A N 2.755 125.678 122.820 0.173 0.000 2.067 38 A HA 0.178 4.496 4.320 -0.005 0.000 0.219 38 A C 2.026 179.676 177.584 0.110 0.000 1.158 38 A CA 1.402 53.515 52.037 0.126 0.000 0.661 38 A CB -1.488 17.586 19.000 0.123 0.000 0.801 38 A HN 1.133 nan 8.150 nan 0.000 0.452 39 G N -0.038 108.835 108.800 0.122 0.000 2.394 39 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.215 39 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.215 39 G C 0.857 175.832 174.900 0.125 0.000 1.165 39 G CA 0.531 45.690 45.100 0.098 0.000 0.784 39 G HN 0.535 nan 8.290 nan 0.000 0.535 40 N N 1.179 119.995 118.700 0.193 0.000 2.402 40 N HA 0.081 4.818 4.740 -0.005 0.000 0.259 40 N C 1.535 177.180 175.510 0.225 0.000 1.167 40 N CA 0.469 53.669 53.050 0.251 0.000 0.949 40 N CB 0.959 39.681 38.487 0.392 0.000 1.212 40 N HN 0.130 nan 8.380 nan 0.000 0.493 41 S N 2.987 118.751 115.700 0.106 0.000 2.561 41 S HA -0.070 4.397 4.470 -0.005 0.000 0.225 41 S C 1.526 176.079 174.600 -0.080 0.000 0.977 41 S CA 0.079 58.288 58.200 0.016 0.000 0.926 41 S CB -0.512 62.662 63.200 -0.043 0.000 0.769 41 S HN 0.599 nan 8.310 nan 0.000 0.533 42 Y N 1.041 121.217 120.300 -0.208 0.000 2.193 42 Y HA -0.063 4.484 4.550 -0.005 0.000 0.285 42 Y C 0.763 176.375 175.900 -0.480 0.000 1.166 42 Y CA 1.194 58.994 58.100 -0.499 0.000 1.181 42 Y CB -0.355 37.469 38.460 -1.061 0.000 0.976 42 Y HN 0.306 nan 8.280 nan 0.000 0.520 43 F N 0.949 120.907 119.950 0.013 0.000 2.669 43 F HA 0.123 4.646 4.527 -0.005 0.000 0.353 43 F C 0.943 176.741 175.800 -0.004 0.000 1.192 43 F CA -0.893 57.118 58.000 0.018 0.000 1.317 43 F CB -0.849 38.178 39.000 0.046 0.000 1.652 43 F HN -0.168 nan 8.300 nan 0.000 0.608 44 S N -0.895 114.842 115.700 0.062 0.000 2.580 44 S HA -0.028 4.439 4.470 -0.005 0.000 0.266 44 S C 1.472 176.111 174.600 0.064 0.000 1.354 44 S CA -0.519 57.704 58.200 0.039 0.000 1.008 44 S CB 0.900 64.090 63.200 -0.016 0.000 0.898 44 S HN 0.645 nan 8.310 nan 0.000 0.555 45 Q N 0.669 120.493 119.800 0.040 0.000 2.061 45 Q HA -0.225 4.112 4.340 -0.005 0.000 0.204 45 Q C 1.943 177.962 176.000 0.031 0.000 0.984 45 Q CA 1.859 57.683 55.803 0.035 0.000 0.846 45 Q CB -0.265 28.483 28.738 0.016 0.000 0.902 45 Q HN 0.718 nan 8.270 nan 0.000 0.421 46 K N 0.784 121.193 120.400 0.015 0.000 2.044 46 K HA -0.169 4.148 4.320 -0.005 0.000 0.210 46 K C 1.601 178.209 176.600 0.013 0.000 1.049 46 K CA 2.070 58.363 56.287 0.009 0.000 0.927 46 K CB -0.337 32.160 32.500 -0.006 0.000 0.713 46 K HN 0.283 nan 8.250 nan 0.000 0.443 47 N N -0.553 118.147 118.700 0.001 0.000 2.270 47 N HA -0.069 4.668 4.740 -0.005 0.000 0.181 47 N C 1.527 177.057 175.510 0.032 0.000 1.016 47 N CA 1.529 54.570 53.050 -0.015 0.000 0.870 47 N CB -0.437 37.995 38.487 -0.090 0.000 0.979 47 N HN 0.278 nan 8.380 nan 0.000 0.431 48 T N 0.786 115.403 114.554 0.106 0.000 2.708 48 T HA -0.056 4.291 4.350 -0.005 0.000 0.266 48 T C 2.165 176.921 174.700 0.095 0.000 1.037 48 T CA 0.916 63.136 62.100 0.200 0.000 1.146 48 T CB -0.381 68.615 68.868 0.214 0.000 0.865 48 T HN -0.044 nan 8.240 nan 0.000 0.435 49 V N 1.683 121.629 119.914 0.054 0.000 2.287 49 V HA -0.197 3.921 4.120 -0.005 0.000 0.248 49 V C 2.589 178.721 176.094 0.063 0.000 1.053 49 V CA 1.633 63.954 62.300 0.034 0.000 1.027 49 V CB -0.582 31.259 31.823 0.031 0.000 0.646 49 V HN 0.480 nan 8.190 nan 0.000 0.447 50 M N -1.066 118.575 119.600 0.069 0.000 2.117 50 M HA -0.172 4.306 4.480 -0.005 0.000 0.262 50 M C 2.251 178.639 176.300 0.147 0.000 1.065 50 M CA 1.746 57.101 55.300 0.093 0.000 1.114 50 M CB -0.566 32.067 32.600 0.055 0.000 1.361 50 M HN 0.396 nan 8.290 nan 0.000 0.408 51 L N 0.791 122.090 121.223 0.127 0.000 2.027 51 L HA -0.119 4.218 4.340 -0.005 0.000 0.206 51 L C 2.086 179.118 176.870 0.271 0.000 1.074 51 L CA 1.669 56.620 54.840 0.184 0.000 0.745 51 L CB -0.784 41.368 42.059 0.155 0.000 0.898 51 L HN 0.215 nan 8.230 nan 0.000 0.433 52 L N -0.893 120.409 121.223 0.131 0.000 2.042 52 L HA -0.282 4.055 4.340 -0.005 0.000 0.210 52 L C 2.662 179.686 176.870 0.256 0.000 1.076 52 L CA 1.648 56.496 54.840 0.013 0.000 0.749 52 L CB -0.586 41.257 42.059 -0.360 0.000 0.893 52 L HN 0.418 nan 8.230 nan 0.000 0.432 53 Q N -1.387 118.551 119.800 0.228 0.000 2.046 53 Q HA -0.256 4.081 4.340 -0.005 0.000 0.200 53 Q C 2.005 178.166 176.000 0.270 0.000 0.975 53 Q CA 1.947 57.896 55.803 0.243 0.000 0.836 53 Q CB -0.322 28.522 28.738 0.177 0.000 0.896 53 Q HN 0.536 nan 8.270 nan 0.000 0.428 54 W N 1.157 122.525 121.300 0.113 0.000 2.318 54 W HA -0.268 4.391 4.660 -0.002 0.000 0.313 54 W C 2.218 178.833 176.519 0.161 0.000 1.221 54 W CA 2.229 59.637 57.345 0.105 0.000 1.266 54 W CB -0.311 29.199 29.460 0.084 0.000 1.150 54 W HN 0.113 nan 8.180 nan 0.000 0.496 55 A N 0.333 123.380 122.820 0.378 0.000 1.897 55 A HA 0.033 4.350 4.320 -0.005 0.000 0.215 55 A C 2.215 179.926 177.584 0.211 0.000 1.181 55 A CA 1.666 53.886 52.037 0.304 0.000 0.620 55 A CB -1.700 17.563 19.000 0.438 0.000 0.821 55 A HN 0.422 nan 8.150 nan 0.000 0.443 56 G N -0.871 108.091 108.800 0.271 0.000 2.485 56 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.221 56 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.221 56 G C 1.530 176.419 174.900 -0.018 0.000 1.115 56 G CA 1.170 46.341 45.100 0.117 0.000 0.751 56 G HN 0.627 nan 8.290 nan 0.000 0.567 57 Q N -0.998 118.760 119.800 -0.070 0.000 2.376 57 Q HA 0.183 4.520 4.340 -0.005 0.000 0.206 57 Q C 2.503 178.328 176.000 -0.292 0.000 0.921 57 Q CA 0.263 55.974 55.803 -0.155 0.000 0.911 57 Q CB 0.295 28.949 28.738 -0.140 0.000 1.032 57 Q HN 0.382 nan 8.270 nan 0.000 0.510 58 R N -1.291 118.940 120.500 -0.449 0.000 2.307 58 R HA 0.206 4.544 4.340 -0.005 0.000 0.200 58 R C -0.516 175.197 176.300 -0.980 0.000 0.893 58 R CA 0.186 55.800 56.100 -0.810 0.000 1.042 58 R CB 0.920 30.460 30.300 -1.266 0.000 1.059 58 R HN -0.003 nan 8.270 nan 0.000 0.530 59 F N -0.261 119.559 119.950 -0.218 0.000 2.556 59 F HA 0.262 4.787 4.527 -0.002 0.000 0.314 59 F C 1.335 177.055 175.800 -0.132 0.000 1.106 59 F CA -0.623 57.281 58.000 -0.160 0.000 0.911 59 F CB 1.557 40.455 39.000 -0.169 0.000 1.190 59 F HN -0.078 nan 8.300 nan 0.000 0.448 60 E N 2.753 122.998 120.200 0.074 0.000 2.077 60 E HA -0.051 4.297 4.350 -0.005 0.000 0.193 60 E C 0.537 177.144 176.600 0.013 0.000 0.989 60 E CA 1.332 57.744 56.400 0.021 0.000 0.800 60 E CB -0.159 29.560 29.700 0.032 0.000 0.746 60 E HN 0.635 nan 8.360 nan 0.000 0.452 61 R N -1.539 118.995 120.500 0.056 0.000 2.744 61 R HA 0.654 4.991 4.340 -0.005 0.000 0.279 61 R C -1.259 174.980 176.300 -0.102 0.000 0.977 61 R CA -0.496 55.618 56.100 0.023 0.000 0.906 61 R CB 2.417 32.808 30.300 0.152 0.000 1.197 61 R HN 0.092 nan 8.270 nan 0.000 0.463 62 T N 1.219 115.691 114.554 -0.136 0.000 2.991 62 T HA 0.232 4.579 4.350 -0.005 0.000 0.303 62 T C -1.379 173.249 174.700 -0.120 0.000 1.015 62 T CA -0.729 61.232 62.100 -0.233 0.000 1.007 62 T CB 1.708 70.606 68.868 0.051 0.000 1.034 62 T HN 0.461 nan 8.240 nan 0.000 0.446 63 D N 1.482 121.707 120.400 -0.291 0.000 2.168 63 D HA 0.539 5.177 4.640 -0.005 0.000 0.246 63 D C -0.596 175.647 176.300 -0.096 0.000 1.050 63 D CA -0.237 53.669 54.000 -0.157 0.000 0.857 63 D CB 1.376 41.922 40.800 -0.424 0.000 1.169 63 D HN 0.174 nan 8.370 nan 0.000 0.453 64 V N 3.095 123.025 119.914 0.027 0.000 2.357 64 V HA 0.397 4.514 4.120 -0.005 0.000 0.284 64 V C -0.348 175.790 176.094 0.073 0.000 1.018 64 V CA -0.730 61.589 62.300 0.032 0.000 0.841 64 V CB 1.552 33.395 31.823 0.033 0.000 0.991 64 V HN 0.291 nan 8.190 nan 0.000 0.437 65 V N 6.146 126.097 119.914 0.060 0.000 2.444 65 V HA 0.449 4.566 4.120 -0.005 0.000 0.294 65 V C -0.689 175.434 176.094 0.049 0.000 1.022 65 V CA -0.822 61.509 62.300 0.050 0.000 0.850 65 V CB 1.403 33.286 31.823 0.100 0.000 0.992 65 V HN 0.848 nan 8.190 nan 0.000 0.426 66 Y N 3.279 123.558 120.300 -0.035 0.000 2.342 66 Y HA 0.803 5.351 4.550 -0.005 0.000 0.334 66 Y C -0.353 175.533 175.900 -0.024 0.000 1.067 66 Y CA -1.387 56.682 58.100 -0.052 0.000 1.128 66 Y CB 1.216 39.638 38.460 -0.065 0.000 1.200 66 Y HN 0.272 nan 8.280 nan 0.000 0.464 67 V N 5.067 125.039 119.914 0.096 0.000 2.353 67 V HA 0.081 4.198 4.120 -0.005 0.000 0.264 67 V C -0.046 176.103 176.094 0.091 0.000 1.049 67 V CA -0.354 61.956 62.300 0.015 0.000 0.896 67 V CB 0.354 32.198 31.823 0.036 0.000 1.025 67 V HN 0.979 nan 8.190 nan 0.000 0.475 68 D N 2.183 122.580 120.400 -0.005 0.000 2.395 68 D HA 0.021 4.659 4.640 -0.005 0.000 0.213 68 D C 0.672 176.974 176.300 0.004 0.000 1.110 68 D CA -0.027 54.006 54.000 0.054 0.000 0.835 68 D CB 0.461 41.288 40.800 0.044 0.000 0.965 68 D HN 0.552 nan 8.370 nan 0.000 0.505 69 T N -2.295 112.236 114.554 -0.037 0.000 2.859 69 T HA 0.322 4.669 4.350 -0.005 0.000 0.281 69 T C 0.330 175.050 174.700 0.032 0.000 1.005 69 T CA -0.470 61.537 62.100 -0.155 0.000 1.025 69 T CB 1.299 69.992 68.868 -0.291 0.000 0.977 69 T HN 0.122 nan 8.240 nan 0.000 0.458 70 H N -0.094 119.036 119.070 0.100 0.000 3.641 70 H HA -0.144 4.410 4.556 -0.005 0.000 0.193 70 H C 1.187 176.623 175.328 0.180 0.000 1.013 70 H CA 1.097 57.233 56.048 0.148 0.000 1.212 70 H CB -1.823 28.056 29.762 0.195 0.000 1.089 70 H HN 0.754 nan 8.280 nan 0.000 0.339 71 I N 1.447 122.164 120.570 0.244 0.000 2.315 71 I HA -0.222 3.946 4.170 -0.005 0.000 0.248 71 I C 2.534 178.704 176.117 0.088 0.000 1.117 71 I CA 1.890 63.284 61.300 0.156 0.000 1.404 71 I CB -0.179 37.901 38.000 0.133 0.000 1.071 71 I HN 0.247 nan 8.210 nan 0.000 0.419 72 D N 1.237 121.683 120.400 0.077 0.000 2.144 72 D HA -0.247 4.390 4.640 -0.005 0.000 0.199 72 D C 1.674 177.998 176.300 0.039 0.000 0.984 72 D CA 1.344 55.371 54.000 0.046 0.000 0.834 72 D CB -0.620 40.200 40.800 0.034 0.000 0.955 72 D HN 0.437 nan 8.370 nan 0.000 0.465 73 E N -0.659 119.579 120.200 0.063 0.000 2.160 73 E HA -0.157 4.190 4.350 -0.005 0.000 0.195 73 E C 1.948 178.543 176.600 -0.007 0.000 0.991 73 E CA 1.008 57.431 56.400 0.038 0.000 0.810 73 E CB -0.184 29.562 29.700 0.076 0.000 0.742 73 E HN 0.193 nan 8.360 nan 0.000 0.466 74 M N 0.259 119.864 119.600 0.008 0.000 2.236 74 M HA -0.025 4.452 4.480 -0.005 0.000 0.266 74 M C 1.741 178.035 176.300 -0.010 0.000 1.070 74 M CA 1.335 56.629 55.300 -0.010 0.000 1.137 74 M CB 0.076 32.672 32.600 -0.008 0.000 1.378 74 M HN 0.040 nan 8.290 nan 0.000 0.426 75 L N -0.830 120.395 121.223 0.004 0.000 2.093 75 L HA -0.187 4.151 4.340 -0.005 0.000 0.208 75 L C 2.259 179.123 176.870 -0.011 0.000 1.085 75 L CA 1.069 55.914 54.840 0.009 0.000 0.755 75 L CB -0.688 41.380 42.059 0.014 0.000 0.904 75 L HN 0.297 nan 8.230 nan 0.000 0.435 76 I N -0.120 120.434 120.570 -0.027 0.000 2.202 76 I HA -0.272 3.896 4.170 -0.005 0.000 0.242 76 I C 2.838 178.900 176.117 -0.092 0.000 1.091 76 I CA 1.084 62.359 61.300 -0.042 0.000 1.368 76 I CB -0.506 37.475 38.000 -0.031 0.000 1.058 76 I HN 0.186 nan 8.210 nan 0.000 0.410 77 A N 0.486 123.198 122.820 -0.181 0.000 1.927 77 A HA -0.305 4.012 4.320 -0.005 0.000 0.220 77 A C 1.943 179.347 177.584 -0.299 0.000 1.185 77 A CA 2.405 54.189 52.037 -0.421 0.000 0.639 77 A CB -0.686 17.804 19.000 -0.851 0.000 0.820 77 A HN 0.395 nan 8.150 nan 0.000 0.451 78 D N -1.939 118.424 120.400 -0.062 0.000 2.269 78 D HA 0.177 4.814 4.640 -0.005 0.000 0.208 78 D C 1.403 177.733 176.300 0.050 0.000 0.963 78 D CA 1.447 55.514 54.000 0.111 0.000 0.864 78 D CB 0.080 40.948 40.800 0.114 0.000 0.936 78 D HN 0.696 nan 8.370 nan 0.000 0.505 79 G N 0.462 109.265 108.800 0.005 0.000 2.164 79 G HA2 -0.187 3.771 3.960 -0.005 0.000 0.154 79 G HA3 -0.187 3.771 3.960 -0.005 0.000 0.154 79 G C 0.111 175.013 174.900 0.003 0.000 1.014 79 G CA -0.635 44.468 45.100 0.004 0.000 0.683 79 G HN 0.135 nan 8.290 nan 0.000 0.500 80 R N 1.255 121.756 120.500 0.002 0.000 2.490 80 R HA 0.547 4.884 4.340 -0.005 0.000 0.278 80 R C 1.143 177.442 176.300 -0.001 0.000 1.069 80 R CA 0.278 56.380 56.100 0.003 0.000 1.080 80 R CB 1.048 31.352 30.300 0.006 0.000 1.030 80 R HN 0.625 nan 8.270 nan 0.000 0.491 81 S N 0.917 116.618 115.700 0.001 0.000 2.587 81 S HA 0.049 4.516 4.470 -0.005 0.000 0.260 81 S C 1.434 176.035 174.600 0.001 0.000 1.353 81 S CA -0.062 58.138 58.200 -0.000 0.000 0.995 81 S CB 1.010 64.210 63.200 0.001 0.000 0.912 81 S HN 0.683 nan 8.310 nan 0.000 0.568 82 A N 0.734 123.555 122.820 0.001 0.000 1.902 82 A HA -0.157 4.161 4.320 -0.005 0.000 0.217 82 A C 2.354 179.940 177.584 0.004 0.000 1.181 82 A CA 1.847 53.886 52.037 0.002 0.000 0.623 82 A CB -1.210 17.792 19.000 0.002 0.000 0.818 82 A HN 0.992 nan 8.150 nan 0.000 0.443 83 Q N -0.394 119.408 119.800 0.003 0.000 2.079 83 Q HA -0.201 4.136 4.340 -0.005 0.000 0.200 83 Q C 1.829 177.832 176.000 0.005 0.000 0.974 83 Q CA 1.714 57.519 55.803 0.004 0.000 0.840 83 Q CB -0.180 28.560 28.738 0.003 0.000 0.898 83 Q HN 0.754 nan 8.270 nan 0.000 0.430 84 E N 0.199 120.402 120.200 0.005 0.000 2.077 84 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 84 E C 1.899 178.504 176.600 0.008 0.000 0.989 84 E CA 1.141 57.545 56.400 0.006 0.000 0.800 84 E CB -0.123 29.581 29.700 0.006 0.000 0.746 84 E HN 0.514 nan 8.360 nan 0.000 0.452 85 A N 1.067 123.892 122.820 0.008 0.000 1.929 85 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 85 A C 1.863 179.455 177.584 0.014 0.000 1.176 85 A CA 1.285 53.329 52.037 0.012 0.000 0.628 85 A CB -0.277 18.730 19.000 0.011 0.000 0.816 85 A HN 0.138 nan 8.150 nan 0.000 0.444 86 E N -0.390 119.817 120.200 0.011 0.000 2.107 86 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 86 E C 2.287 178.894 176.600 0.011 0.000 0.982 86 E CA 0.924 57.330 56.400 0.011 0.000 0.809 86 E CB -0.137 29.568 29.700 0.007 0.000 0.756 86 E HN 0.518 nan 8.360 nan 0.000 0.459 87 R N 0.438 120.944 120.500 0.009 0.000 2.073 87 R HA -0.117 4.220 4.340 -0.005 0.000 0.234 87 R C 2.634 178.940 176.300 0.011 0.000 1.134 87 R CA 1.443 57.548 56.100 0.009 0.000 0.952 87 R CB -0.434 29.870 30.300 0.007 0.000 0.850 87 R HN 0.027 nan 8.270 nan 0.000 0.433 88 S N 0.156 115.864 115.700 0.013 0.000 2.353 88 S HA -0.127 4.341 4.470 -0.005 0.000 0.222 88 S C 2.033 176.645 174.600 0.020 0.000 1.035 88 S CA 1.484 59.693 58.200 0.015 0.000 1.025 88 S CB -0.181 63.029 63.200 0.016 0.000 0.902 88 S HN 0.132 nan 8.310 nan 0.000 0.440 89 V N 2.393 122.322 119.914 0.024 0.000 2.287 89 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 89 V C 2.578 178.691 176.094 0.031 0.000 1.053 89 V CA 2.257 64.577 62.300 0.033 0.000 1.027 89 V CB -0.756 31.088 31.823 0.036 0.000 0.646 89 V HN 0.529 nan 8.190 nan 0.000 0.447 90 K N 0.052 120.466 120.400 0.023 0.000 2.044 90 K HA -0.258 4.060 4.320 -0.005 0.000 0.210 90 K C 2.434 179.044 176.600 0.015 0.000 1.049 90 K CA 1.958 58.257 56.287 0.020 0.000 0.927 90 K CB -0.179 32.329 32.500 0.013 0.000 0.713 90 K HN 0.297 nan 8.250 nan 0.000 0.443 91 R N -0.225 120.282 120.500 0.012 0.000 2.075 91 R HA -0.082 4.255 4.340 -0.005 0.000 0.232 91 R C 2.162 178.466 176.300 0.007 0.000 1.126 91 R CA 1.944 58.048 56.100 0.007 0.000 0.963 91 R CB -0.263 30.041 30.300 0.007 0.000 0.858 91 R HN 0.236 nan 8.270 nan 0.000 0.435 92 T N 1.324 115.887 114.554 0.015 0.000 2.720 92 T HA -0.121 4.227 4.350 -0.005 0.000 0.268 92 T C 1.703 176.411 174.700 0.012 0.000 1.037 92 T CA 1.207 63.318 62.100 0.018 0.000 1.144 92 T CB -0.069 68.818 68.868 0.032 0.000 0.864 92 T HN 0.176 nan 8.240 nan 0.000 0.444 93 L N 0.075 121.310 121.223 0.021 0.000 2.156 93 L HA 0.014 4.351 4.340 -0.005 0.000 0.208 93 L C 2.607 179.456 176.870 -0.035 0.000 1.095 93 L CA 1.070 55.918 54.840 0.013 0.000 0.770 93 L CB -0.363 41.736 42.059 0.067 0.000 0.914 93 L HN 0.177 nan 8.230 nan 0.000 0.439 94 K N 0.081 120.469 120.400 -0.020 0.000 2.057 94 K HA -0.178 4.140 4.320 -0.005 0.000 0.207 94 K C 1.699 178.270 176.600 -0.048 0.000 1.049 94 K CA 1.609 57.877 56.287 -0.032 0.000 0.931 94 K CB -0.097 32.394 32.500 -0.015 0.000 0.714 94 K HN 0.231 nan 8.250 nan 0.000 0.440 95 D N 0.854 121.233 120.400 -0.035 0.000 2.097 95 D HA -0.157 4.480 4.640 -0.005 0.000 0.195 95 D C 1.828 178.093 176.300 -0.058 0.000 0.989 95 D CA 0.720 54.699 54.000 -0.035 0.000 0.827 95 D CB -0.318 40.471 40.800 -0.017 0.000 0.966 95 D HN -0.019 nan 8.370 nan 0.000 0.456 96 L N 1.320 122.499 121.223 -0.075 0.000 1.990 96 L HA -0.186 4.152 4.340 -0.005 0.000 0.213 96 L C 2.218 178.958 176.870 -0.217 0.000 1.072 96 L CA 1.798 56.561 54.840 -0.128 0.000 0.755 96 L CB -0.419 41.557 42.059 -0.138 0.000 0.889 96 L HN -0.082 nan 8.230 nan 0.000 0.432 97 R N -1.018 119.320 120.500 -0.270 0.000 2.073 97 R HA -0.131 4.206 4.340 -0.005 0.000 0.234 97 R C 2.280 178.484 176.300 -0.160 0.000 1.134 97 R CA 1.688 57.610 56.100 -0.296 0.000 0.952 97 R CB -0.337 29.812 30.300 -0.251 0.000 0.850 97 R HN 0.437 nan 8.270 nan 0.000 0.433 98 R N 0.225 120.662 120.500 -0.104 0.000 2.091 98 R HA -0.163 4.174 4.340 -0.005 0.000 0.238 98 R C 2.411 178.677 176.300 -0.057 0.000 1.136 98 R CA 1.636 57.698 56.100 -0.064 0.000 0.959 98 R CB -0.402 29.872 30.300 -0.044 0.000 0.856 98 R HN 0.203 nan 8.270 nan 0.000 0.437 99 R N 0.893 121.356 120.500 -0.061 0.000 2.075 99 R HA -0.124 4.213 4.340 -0.005 0.000 0.232 99 R C 2.129 178.400 176.300 -0.048 0.000 1.126 99 R CA 1.112 57.188 56.100 -0.041 0.000 0.963 99 R CB -0.269 30.015 30.300 -0.026 0.000 0.858 99 R HN 0.121 nan 8.270 nan 0.000 0.435 100 L N 1.232 122.403 121.223 -0.087 0.000 2.093 100 L HA -0.040 4.297 4.340 -0.005 0.000 0.208 100 L C 2.208 179.036 176.870 -0.071 0.000 1.085 100 L CA 1.689 56.472 54.840 -0.095 0.000 0.755 100 L CB -0.476 41.484 42.059 -0.165 0.000 0.904 100 L HN 0.132 nan 8.230 nan 0.000 0.435 101 R N -1.059 119.401 120.500 -0.066 0.000 2.081 101 R HA -0.108 4.229 4.340 -0.005 0.000 0.235 101 R C 2.345 178.632 176.300 -0.022 0.000 1.131 101 R CA 1.471 57.549 56.100 -0.036 0.000 0.960 101 R CB -0.212 30.069 30.300 -0.032 0.000 0.856 101 R HN 0.347 nan 8.270 nan 0.000 0.436 102 R N -0.401 120.085 120.500 -0.024 0.000 2.096 102 R HA -0.045 4.292 4.340 -0.005 0.000 0.235 102 R C 2.305 178.599 176.300 -0.010 0.000 1.127 102 R CA 1.524 57.617 56.100 -0.012 0.000 0.968 102 R CB -0.168 30.126 30.300 -0.011 0.000 0.861 102 R HN 0.130 nan 8.270 nan 0.000 0.440 103 S N 1.212 116.901 115.700 -0.019 0.000 2.368 103 S HA -0.042 4.425 4.470 -0.005 0.000 0.224 103 S C 1.978 176.556 174.600 -0.036 0.000 1.029 103 S CA 0.934 59.121 58.200 -0.021 0.000 0.988 103 S CB -0.094 63.092 63.200 -0.024 0.000 0.838 103 S HN 0.202 nan 8.310 nan 0.000 0.462 104 L N 1.182 122.380 121.223 -0.042 0.000 2.141 104 L HA -0.061 4.276 4.340 -0.005 0.000 0.209 104 L C 2.552 179.437 176.870 0.024 0.000 1.094 104 L CA 1.074 55.899 54.840 -0.024 0.000 0.763 104 L CB -0.471 41.587 42.059 -0.002 0.000 0.908 104 L HN 0.314 nan 8.230 nan 0.000 0.437 105 E N -0.214 119.996 120.200 0.018 0.000 2.110 105 E HA -0.184 4.164 4.350 -0.005 0.000 0.193 105 E C 2.243 178.860 176.600 0.029 0.000 0.988 105 E CA 1.417 57.833 56.400 0.026 0.000 0.804 105 E CB 0.038 29.747 29.700 0.016 0.000 0.745 105 E HN 0.355 nan 8.360 nan 0.000 0.458 106 S N 0.032 115.745 115.700 0.021 0.000 2.481 106 S HA -0.099 4.368 4.470 -0.005 0.000 0.231 106 S C 2.082 176.706 174.600 0.040 0.000 0.996 106 S CA 0.950 59.165 58.200 0.026 0.000 0.942 106 S CB 0.139 63.350 63.200 0.019 0.000 0.768 106 S HN 0.292 nan 8.310 nan 0.000 0.520 107 V N -1.623 118.321 119.914 0.050 0.000 2.436 107 V HA 0.526 4.644 4.120 -0.005 0.000 0.240 107 V C 1.699 177.853 176.094 0.100 0.000 1.040 107 V CA 1.116 63.469 62.300 0.089 0.000 1.052 107 V CB -1.359 30.541 31.823 0.128 0.000 0.707 107 V HN 0.444 nan 8.190 nan 0.000 0.469 108 G N 0.618 109.479 108.800 0.103 0.000 5.259 108 G HA2 -0.409 3.548 3.960 -0.005 0.000 0.288 108 G HA3 -0.409 3.548 3.960 -0.005 0.000 0.288 108 G C 0.872 175.819 174.900 0.078 0.000 1.534 108 G CA 1.019 46.165 45.100 0.076 0.000 1.031 108 G HN 1.244 nan 8.290 nan 0.000 0.724 109 D N 0.790 121.229 120.400 0.065 0.000 2.363 109 D HA 0.450 5.088 4.640 -0.005 0.000 0.226 109 D C 1.369 177.697 176.300 0.047 0.000 1.020 109 D CA 2.190 56.219 54.000 0.048 0.000 0.892 109 D CB -0.968 39.854 40.800 0.037 0.000 0.900 109 D HN 2.158 nan 8.370 nan 0.000 0.531 110 H N -2.509 116.601 119.070 0.068 0.000 2.823 110 H HA 0.786 5.340 4.556 -0.005 0.000 0.222 110 H C 1.319 176.708 175.328 0.101 0.000 1.414 110 H CA 0.613 56.691 56.048 0.050 0.000 1.289 110 H CB 0.205 29.971 29.762 0.007 0.000 1.970 110 H HN 0.515 nan 8.280 nan 0.000 0.517 111 A N 0.463 123.373 122.820 0.149 0.000 2.066 111 A HA -0.060 4.257 4.320 -0.005 0.000 0.218 111 A C 2.100 179.823 177.584 0.233 0.000 1.157 111 A CA 1.233 53.430 52.037 0.267 0.000 0.670 111 A CB -0.118 18.989 19.000 0.179 0.000 0.804 111 A HN 0.733 nan 8.150 nan 0.000 0.453 112 E N 0.088 120.348 120.200 0.100 0.000 2.516 112 E HA -0.121 4.226 4.350 -0.005 0.000 0.199 112 E C 1.638 178.222 176.600 -0.027 0.000 1.069 112 E CA 0.920 57.352 56.400 0.054 0.000 0.876 112 E CB -0.791 28.927 29.700 0.031 0.000 0.843 112 E HN 0.547 nan 8.360 nan 0.000 0.530 113 R N 1.154 121.569 120.500 -0.142 0.000 2.285 113 R HA 0.057 4.394 4.340 -0.005 0.000 0.213 113 R C 0.506 176.446 176.300 -0.601 0.000 1.068 113 R CA 0.958 56.813 56.100 -0.409 0.000 1.004 113 R CB -0.948 28.991 30.300 -0.602 0.000 0.873 113 R HN 0.136 nan 8.270 nan 0.000 0.467 114 F N -0.487 119.477 119.950 0.024 0.000 2.469 114 F HA 0.491 5.015 4.527 -0.005 0.000 0.332 114 F C 0.627 176.444 175.800 0.028 0.000 1.103 114 F CA -1.569 56.442 58.000 0.019 0.000 0.979 114 F CB 2.090 41.105 39.000 0.024 0.000 1.137 114 F HN -0.012 nan 8.300 nan 0.000 0.463 115 R N 2.695 123.300 120.500 0.176 0.000 2.215 115 R HA 0.644 4.981 4.340 -0.005 0.000 0.336 115 R C -1.830 174.560 176.300 0.150 0.000 0.996 115 R CA -0.311 55.874 56.100 0.142 0.000 0.847 115 R CB 0.693 31.065 30.300 0.119 0.000 1.127 115 R HN 0.583 nan 8.270 nan 0.000 0.465 116 V N 5.967 125.970 119.914 0.148 0.000 2.357 116 V HA 0.519 4.637 4.120 -0.005 0.000 0.284 116 V C -0.021 176.162 176.094 0.148 0.000 1.018 116 V CA -0.632 61.758 62.300 0.151 0.000 0.841 116 V CB 1.414 33.326 31.823 0.148 0.000 0.991 116 V HN 0.793 nan 8.190 nan 0.000 0.437 117 R N 2.234 122.801 120.500 0.112 0.000 2.771 117 R HA 0.607 4.945 4.340 -0.005 0.000 0.274 117 R C -0.236 175.897 176.300 -0.279 0.000 0.987 117 R CA -0.641 55.461 56.100 0.003 0.000 0.908 117 R CB 2.382 32.684 30.300 0.004 0.000 1.213 117 R HN 0.787 nan 8.270 nan 0.000 0.468 118 S N 0.955 116.307 115.700 -0.581 0.000 2.593 118 S HA 0.040 4.507 4.470 -0.005 0.000 0.269 118 S C 1.060 175.357 174.600 -0.505 0.000 1.334 118 S CA -0.650 56.924 58.200 -1.043 0.000 1.015 118 S CB 0.828 63.552 63.200 -0.794 0.000 0.912 118 S HN 0.595 nan 8.310 nan 0.000 0.541 119 L N 2.373 123.331 121.223 -0.442 0.000 2.083 119 L HA -0.078 4.260 4.340 -0.005 0.000 0.209 119 L C 2.684 179.346 176.870 -0.347 0.000 1.083 119 L CA 2.499 57.153 54.840 -0.309 0.000 0.752 119 L CB -1.512 40.404 42.059 -0.239 0.000 0.899 119 L HN 1.027 nan 8.230 nan 0.000 0.433 120 S N -1.539 113.975 115.700 -0.311 0.000 2.382 120 S HA -0.261 4.206 4.470 -0.005 0.000 0.228 120 S C 1.966 176.414 174.600 -0.253 0.000 1.027 120 S CA 1.299 59.336 58.200 -0.272 0.000 0.991 120 S CB -0.687 62.389 63.200 -0.207 0.000 0.823 120 S HN 0.671 nan 8.310 nan 0.000 0.469 121 E N 0.478 120.539 120.200 -0.231 0.000 2.072 121 E HA -0.101 4.246 4.350 -0.005 0.000 0.191 121 E C 2.039 178.518 176.600 -0.202 0.000 0.985 121 E CA 1.033 57.328 56.400 -0.176 0.000 0.801 121 E CB -0.213 29.408 29.700 -0.132 0.000 0.750 121 E HN 0.478 nan 8.360 nan 0.000 0.452 122 L N 1.392 122.465 121.223 -0.250 0.000 2.131 122 L HA -0.177 4.161 4.340 -0.005 0.000 0.210 122 L C 2.030 178.621 176.870 -0.464 0.000 1.092 122 L CA 1.684 56.362 54.840 -0.270 0.000 0.759 122 L CB -0.283 41.631 42.059 -0.241 0.000 0.903 122 L HN 0.158 nan 8.230 nan 0.000 0.435 123 Q N -0.937 118.470 119.800 -0.656 0.000 2.369 123 Q HA -0.137 4.200 4.340 -0.005 0.000 0.206 123 Q C 1.614 177.403 176.000 -0.351 0.000 0.963 123 Q CA 0.785 56.036 55.803 -0.921 0.000 0.894 123 Q CB 0.071 28.389 28.738 -0.700 0.000 0.965 123 Q HN 0.539 nan 8.270 nan 0.000 0.475 124 E N 0.436 120.500 120.200 -0.227 0.000 2.285 124 E HA -0.050 4.297 4.350 -0.005 0.000 0.194 124 E C 0.826 177.389 176.600 -0.061 0.000 0.997 124 E CA 0.594 56.928 56.400 -0.111 0.000 0.845 124 E CB -0.013 29.630 29.700 -0.096 0.000 0.782 124 E HN 0.359 nan 8.360 nan 0.000 0.491 125 T N -0.911 113.606 114.554 -0.062 0.000 2.907 125 T HA 0.163 4.511 4.350 -0.005 0.000 0.298 125 T C -2.052 172.654 174.700 0.010 0.000 1.017 125 T CA -1.771 60.313 62.100 -0.027 0.000 1.118 125 T CB 1.760 70.604 68.868 -0.040 0.000 0.948 125 T HN -0.278 nan 8.240 nan 0.000 0.531 126 P HA -0.102 nan 4.420 nan 0.000 0.216 126 P C 1.306 178.594 177.300 -0.019 0.000 1.150 126 P CA 1.075 64.170 63.100 -0.008 0.000 0.843 126 P CB 0.090 31.779 31.700 -0.018 0.000 0.787 127 E N -1.683 118.496 120.200 -0.034 0.000 2.058 127 E HA -0.235 4.113 4.350 -0.005 0.000 0.194 127 E C 2.015 178.564 176.600 -0.085 0.000 0.997 127 E CA 1.292 57.649 56.400 -0.072 0.000 0.801 127 E CB -1.124 28.515 29.700 -0.102 0.000 0.746 127 E HN 0.364 nan 8.360 nan 0.000 0.450 128 Y N 0.860 121.051 120.300 -0.183 0.000 2.200 128 Y HA -0.146 4.401 4.550 -0.005 0.000 0.290 128 Y C 2.060 177.877 175.900 -0.138 0.000 1.137 128 Y CA 1.521 59.506 58.100 -0.192 0.000 1.163 128 Y CB 0.121 38.466 38.460 -0.192 0.000 0.988 128 Y HN -0.161 nan 8.280 nan 0.000 0.518 129 R N -0.222 120.317 120.500 0.066 0.000 2.148 129 R HA -0.019 4.318 4.340 -0.005 0.000 0.223 129 R C 2.406 178.650 176.300 -0.095 0.000 1.088 129 R CA 0.817 56.928 56.100 0.018 0.000 0.985 129 R CB -0.303 30.038 30.300 0.069 0.000 0.880 129 R HN 0.445 nan 8.270 nan 0.000 0.451 130 A N 0.227 122.985 122.820 -0.103 0.000 1.929 130 A HA -0.065 4.252 4.320 -0.005 0.000 0.216 130 A C 2.174 179.665 177.584 -0.155 0.000 1.176 130 A CA 1.034 53.006 52.037 -0.107 0.000 0.628 130 A CB -0.246 18.703 19.000 -0.085 0.000 0.816 130 A HN 0.104 nan 8.150 nan 0.000 0.444 131 V N 0.060 119.838 119.914 -0.227 0.000 2.379 131 V HA -0.191 3.926 4.120 -0.005 0.000 0.245 131 V C 2.630 178.540 176.094 -0.307 0.000 1.044 131 V CA 2.204 64.347 62.300 -0.262 0.000 1.036 131 V CB -0.786 30.852 31.823 -0.309 0.000 0.664 131 V HN 0.650 nan 8.190 nan 0.000 0.453 132 R N 0.834 121.076 120.500 -0.430 0.000 2.096 132 R HA -0.189 4.149 4.340 -0.005 0.000 0.235 132 R C 2.212 178.396 176.300 -0.192 0.000 1.127 132 R CA 1.997 57.864 56.100 -0.389 0.000 0.968 132 R CB -0.632 29.380 30.300 -0.480 0.000 0.861 132 R HN 0.619 nan 8.270 nan 0.000 0.440 133 E N 0.015 120.129 120.200 -0.144 0.000 2.108 133 E HA -0.298 4.049 4.350 -0.005 0.000 0.203 133 E C 1.961 178.513 176.600 -0.081 0.000 1.022 133 E CA 1.760 58.108 56.400 -0.086 0.000 0.823 133 E CB -0.005 29.652 29.700 -0.071 0.000 0.744 133 E HN 0.371 nan 8.360 nan 0.000 0.456 134 R N -0.695 119.740 120.500 -0.109 0.000 2.075 134 R HA -0.067 4.270 4.340 -0.005 0.000 0.226 134 R C 2.739 178.971 176.300 -0.114 0.000 1.114 134 R CA 1.737 57.778 56.100 -0.099 0.000 0.972 134 R CB -0.306 29.929 30.300 -0.109 0.000 0.869 134 R HN 0.341 nan 8.270 nan 0.000 0.437 135 T N -0.731 113.739 114.554 -0.141 0.000 2.777 135 T HA -0.118 4.230 4.350 -0.005 0.000 0.266 135 T C 1.368 176.079 174.700 0.017 0.000 1.040 135 T CA 1.331 63.355 62.100 -0.126 0.000 1.141 135 T CB -0.277 68.522 68.868 -0.115 0.000 0.868 135 T HN 0.023 nan 8.240 nan 0.000 0.444 136 D N 1.602 122.003 120.400 0.001 0.000 2.106 136 D HA -0.126 4.511 4.640 -0.005 0.000 0.191 136 D C 2.284 178.657 176.300 0.121 0.000 0.997 136 D CA 1.600 55.638 54.000 0.063 0.000 0.834 136 D CB -0.451 40.354 40.800 0.008 0.000 0.956 136 D HN 0.530 nan 8.370 nan 0.000 0.448 137 R N 0.889 121.416 120.500 0.046 0.000 2.083 137 R HA -0.150 4.187 4.340 -0.005 0.000 0.237 137 R C 2.148 178.473 176.300 0.041 0.000 1.137 137 R CA 1.996 58.120 56.100 0.040 0.000 0.951 137 R CB -0.405 29.897 30.300 0.002 0.000 0.851 137 R HN 0.104 nan 8.270 nan 0.000 0.434 138 A N 0.320 123.128 122.820 -0.019 0.000 1.948 138 A HA -0.211 4.106 4.320 -0.005 0.000 0.220 138 A C 2.097 179.721 177.584 0.066 0.000 1.177 138 A CA 1.537 53.512 52.037 -0.102 0.000 0.636 138 A CB -0.918 17.814 19.000 -0.447 0.000 0.815 138 A HN 0.619 nan 8.150 nan 0.000 0.449 139 F N 0.654 120.682 119.950 0.129 0.000 2.234 139 F HA -0.097 4.428 4.527 -0.005 0.000 0.299 139 F C 2.009 177.883 175.800 0.124 0.000 1.087 139 F CA 2.021 60.186 58.000 0.274 0.000 1.340 139 F CB -0.084 39.064 39.000 0.247 0.000 1.031 139 F HN 0.335 nan 8.300 nan 0.000 0.500 140 E N -0.395 119.879 120.200 0.124 0.000 2.299 140 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 140 E C 1.604 178.169 176.600 -0.058 0.000 0.998 140 E CA 1.081 57.489 56.400 0.013 0.000 0.851 140 E CB 0.056 29.817 29.700 0.101 0.000 0.795 140 E HN 0.557 nan 8.360 nan 0.000 0.492 141 E N -0.276 119.902 120.200 -0.036 0.000 2.508 141 E HA 0.044 4.391 4.350 -0.005 0.000 0.217 141 E C -0.161 176.417 176.600 -0.037 0.000 0.896 141 E CA -0.015 56.369 56.400 -0.027 0.000 1.118 141 E CB 0.852 30.551 29.700 -0.002 0.000 1.133 141 E HN -0.016 nan 8.360 nan 0.000 0.526 142 D N 0.216 120.582 120.400 -0.058 0.000 2.425 142 D HA 0.305 4.942 4.640 -0.005 0.000 0.240 142 D C 0.414 176.656 176.300 -0.097 0.000 1.080 142 D CA -0.168 53.791 54.000 -0.069 0.000 0.836 142 D CB 1.777 42.501 40.800 -0.127 0.000 1.125 142 D HN -0.007 nan 8.370 nan 0.000 0.525 143 A N 3.549 126.318 122.820 -0.085 0.000 1.898 143 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 143 A C 1.993 179.516 177.584 -0.102 0.000 1.181 143 A CA 2.093 54.070 52.037 -0.099 0.000 0.620 143 A CB -0.619 18.340 19.000 -0.068 0.000 0.819 143 A HN 0.669 nan 8.150 nan 0.000 0.442 144 E N -0.990 119.156 120.200 -0.091 0.000 2.051 144 E HA -0.232 4.115 4.350 -0.005 0.000 0.192 144 E C 1.897 178.416 176.600 -0.134 0.000 0.991 144 E CA 1.562 57.902 56.400 -0.101 0.000 0.799 144 E CB -0.976 28.684 29.700 -0.066 0.000 0.748 144 E HN 0.731 nan 8.360 nan 0.000 0.449 145 F N 1.117 120.848 119.950 -0.365 0.000 2.186 145 F HA 0.144 4.668 4.527 -0.005 0.000 0.299 145 F C 2.612 178.386 175.800 -0.045 0.000 1.090 145 F CA 1.488 59.308 58.000 -0.300 0.000 1.307 145 F CB -0.323 38.344 39.000 -0.555 0.000 1.019 145 F HN 0.274 nan 8.300 nan 0.000 0.489 146 A N -0.680 122.086 122.820 -0.090 0.000 1.898 146 A HA -0.125 4.193 4.320 -0.005 0.000 0.216 146 A C 2.191 179.701 177.584 -0.123 0.000 1.181 146 A CA 2.069 53.961 52.037 -0.243 0.000 0.620 146 A CB -1.369 17.301 19.000 -0.550 0.000 0.819 146 A HN 0.389 nan 8.150 nan 0.000 0.442 147 T N 0.406 114.886 114.554 -0.123 0.000 2.746 147 T HA -0.044 4.303 4.350 -0.005 0.000 0.267 147 T C 2.213 176.867 174.700 -0.076 0.000 1.039 147 T CA 1.613 63.663 62.100 -0.083 0.000 1.142 147 T CB -0.437 68.378 68.868 -0.088 0.000 0.866 147 T HN 0.586 nan 8.240 nan 0.000 0.444 148 A N 0.668 123.409 122.820 -0.131 0.000 1.877 148 A HA -0.129 4.189 4.320 -0.005 0.000 0.216 148 A C 2.727 180.335 177.584 0.039 0.000 1.186 148 A CA 1.564 53.507 52.037 -0.157 0.000 0.620 148 A CB -1.358 17.391 19.000 -0.419 0.000 0.822 148 A HN 0.624 nan 8.150 nan 0.000 0.443 149 C N -0.569 118.749 119.300 0.030 0.000 2.413 149 C HA -0.128 4.329 4.460 -0.005 0.000 0.276 149 C C 2.685 177.740 174.990 0.107 0.000 1.248 149 C CA 1.337 60.406 59.018 0.086 0.000 1.742 149 C CB -1.391 26.405 27.740 0.093 0.000 2.017 149 C HN 0.690 nan 8.230 nan 0.000 0.481 150 E N 0.600 120.868 120.200 0.113 0.000 2.106 150 E HA -0.181 4.167 4.350 -0.005 0.000 0.192 150 E C 1.624 178.252 176.600 0.046 0.000 0.984 150 E CA 1.185 57.645 56.400 0.099 0.000 0.806 150 E CB -0.203 29.549 29.700 0.087 0.000 0.750 150 E HN 0.600 nan 8.360 nan 0.000 0.458 151 D N 0.554 120.963 120.400 0.015 0.000 2.123 151 D HA -0.186 4.451 4.640 -0.005 0.000 0.196 151 D C 1.862 178.164 176.300 0.002 0.000 0.992 151 D CA 0.974 54.970 54.000 -0.006 0.000 0.833 151 D CB -0.186 40.590 40.800 -0.040 0.000 0.954 151 D HN 0.144 nan 8.370 nan 0.000 0.455 152 M N 0.305 119.914 119.600 0.015 0.000 2.117 152 M HA -0.166 4.312 4.480 -0.005 0.000 0.262 152 M C 2.009 178.329 176.300 0.033 0.000 1.065 152 M CA 1.054 56.359 55.300 0.009 0.000 1.114 152 M CB 0.071 32.657 32.600 -0.024 0.000 1.361 152 M HN -0.150 nan 8.290 nan 0.000 0.408 153 V N 0.879 120.824 119.914 0.052 0.000 2.282 153 V HA -0.345 3.772 4.120 -0.005 0.000 0.249 153 V C 2.335 178.448 176.094 0.032 0.000 1.057 153 V CA 2.165 64.499 62.300 0.056 0.000 1.032 153 V CB -0.891 30.969 31.823 0.062 0.000 0.645 153 V HN 0.513 nan 8.190 nan 0.000 0.447 154 R N -0.035 120.479 120.500 0.022 0.000 2.096 154 R HA -0.114 4.223 4.340 -0.005 0.000 0.235 154 R C 2.435 178.734 176.300 -0.002 0.000 1.127 154 R CA 1.441 57.545 56.100 0.007 0.000 0.968 154 R CB -0.618 29.683 30.300 0.002 0.000 0.861 154 R HN 0.552 nan 8.270 nan 0.000 0.440 155 A N 0.867 123.688 122.820 0.002 0.000 1.902 155 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 155 A C 2.396 179.981 177.584 0.003 0.000 1.181 155 A CA 1.329 53.367 52.037 0.002 0.000 0.623 155 A CB -0.523 18.480 19.000 0.004 0.000 0.818 155 A HN 0.103 nan 8.150 nan 0.000 0.443 156 V N -0.428 119.490 119.914 0.006 0.000 2.295 156 V HA -0.242 3.876 4.120 -0.005 0.000 0.246 156 V C 2.582 178.645 176.094 -0.052 0.000 1.049 156 V CA 2.055 64.341 62.300 -0.024 0.000 1.024 156 V CB -0.818 30.987 31.823 -0.031 0.000 0.648 156 V HN 0.372 nan 8.190 nan 0.000 0.447 157 V N -0.638 119.257 119.914 -0.033 0.000 2.261 157 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 157 V C 2.410 178.471 176.094 -0.056 0.000 1.047 157 V CA 1.926 64.205 62.300 -0.036 0.000 1.015 157 V CB -0.559 31.254 31.823 -0.018 0.000 0.642 157 V HN 0.424 nan 8.190 nan 0.000 0.446 158 M N 0.078 119.651 119.600 -0.045 0.000 2.549 158 M HA -0.008 4.470 4.480 -0.005 0.000 0.260 158 M C 1.030 177.308 176.300 -0.036 0.000 1.076 158 M CA 1.135 56.407 55.300 -0.047 0.000 1.090 158 M CB -0.945 31.635 32.600 -0.033 0.000 1.418 158 M HN 0.418 nan 8.290 nan 0.000 0.486 159 N N 0.707 119.391 118.700 -0.027 0.000 2.200 159 N HA 0.085 4.822 4.740 -0.005 0.000 0.224 159 N C 0.035 175.535 175.510 -0.017 0.000 1.179 159 N CA -0.065 52.977 53.050 -0.013 0.000 0.877 159 N CB 0.767 39.259 38.487 0.008 0.000 1.072 159 N HN 0.479 nan 8.380 nan 0.000 0.519 160 R N 1.373 121.853 120.500 -0.033 0.000 2.694 160 R HA 0.340 4.677 4.340 -0.005 0.000 0.268 160 R C -2.336 173.954 176.300 -0.017 0.000 1.061 160 R CA -0.913 55.166 56.100 -0.035 0.000 1.133 160 R CB -0.820 29.459 30.300 -0.034 0.000 1.020 160 R HN -0.219 nan 8.270 nan 0.000 0.475 161 P HA 0.096 nan 4.420 nan 0.000 0.266 161 P C 0.119 177.421 177.300 0.003 0.000 1.193 161 P CA 1.114 64.214 63.100 0.001 0.000 0.770 161 P CB 0.408 32.112 31.700 0.007 0.000 0.836 162 G N 2.032 110.834 108.800 0.003 0.000 2.610 162 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.304 162 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.304 162 G C -0.298 174.603 174.900 0.002 0.000 1.309 162 G CA -0.299 44.805 45.100 0.006 0.000 0.906 162 G HN 0.420 nan 8.290 nan 0.000 0.521 163 D N 0.696 121.099 120.400 0.005 0.000 2.340 163 D HA 0.316 4.953 4.640 -0.005 0.000 0.217 163 D C 1.503 177.803 176.300 -0.000 0.000 1.081 163 D CA 0.911 54.912 54.000 0.001 0.000 0.842 163 D CB -0.009 40.793 40.800 0.003 0.000 0.934 163 D HN 0.799 nan 8.370 nan 0.000 0.511 164 G N 0.202 109.004 108.800 0.003 0.000 2.441 164 G HA2 0.297 4.255 3.960 -0.005 0.000 0.243 164 G HA3 0.297 4.255 3.960 -0.005 0.000 0.243 164 G C 1.047 175.920 174.900 -0.044 0.000 1.281 164 G CA -0.314 44.782 45.100 -0.006 0.000 0.854 164 G HN 0.031 nan 8.290 nan 0.000 0.560 165 V N 2.312 122.193 119.914 -0.056 0.000 2.948 165 V HA 0.292 4.409 4.120 -0.005 0.000 0.234 165 V C 1.845 177.873 176.094 -0.111 0.000 1.205 165 V CA 0.941 63.200 62.300 -0.070 0.000 1.234 165 V CB -0.686 31.112 31.823 -0.042 0.000 1.020 165 V HN 0.828 nan 8.190 nan 0.000 0.491 166 G N 0.799 109.539 108.800 -0.101 0.000 2.442 166 G HA2 0.497 4.455 3.960 -0.005 0.000 0.249 166 G HA3 0.497 4.455 3.960 -0.005 0.000 0.249 166 G C -0.445 174.317 174.900 -0.230 0.000 1.263 166 G CA -0.204 44.833 45.100 -0.105 0.000 0.846 166 G HN 0.237 nan 8.290 nan 0.000 0.555 167 I N 1.181 121.644 120.570 -0.179 0.000 2.440 167 I HA 0.334 4.501 4.170 -0.005 0.000 0.294 167 I C 0.795 176.932 176.117 0.033 0.000 0.995 167 I CA -0.256 60.933 61.300 -0.184 0.000 1.306 167 I CB 1.656 39.600 38.000 -0.093 0.000 1.407 167 I HN 0.622 nan 8.210 nan 0.000 0.501 168 S N 3.829 119.685 115.700 0.260 0.000 2.709 168 S HA 0.602 5.070 4.470 -0.005 0.000 0.302 168 S C 0.731 175.416 174.600 0.142 0.000 1.127 168 S CA -0.177 58.136 58.200 0.188 0.000 0.905 168 S CB 1.625 64.933 63.200 0.180 0.000 1.151 168 S HN 0.677 nan 8.310 nan 0.000 0.510 169 A N 0.440 123.306 122.820 0.078 0.000 1.986 169 A HA 0.010 4.327 4.320 -0.005 0.000 0.220 169 A C 2.259 179.865 177.584 0.037 0.000 1.171 169 A CA 2.513 54.581 52.037 0.052 0.000 0.640 169 A CB -1.991 17.029 19.000 0.033 0.000 0.811 169 A HN 1.295 nan 8.150 nan 0.000 0.451 170 E N -0.678 119.528 120.200 0.009 0.000 2.152 170 E HA -0.195 4.152 4.350 -0.005 0.000 0.192 170 E C 1.704 178.244 176.600 -0.101 0.000 0.983 170 E CA 1.513 57.875 56.400 -0.064 0.000 0.818 170 E CB -0.989 28.637 29.700 -0.123 0.000 0.758 170 E HN 0.911 nan 8.360 nan 0.000 0.467 171 H N 0.083 119.153 119.070 -0.001 0.000 2.357 171 H HA 0.126 4.679 4.556 -0.005 0.000 0.301 171 H C 2.294 177.618 175.328 -0.007 0.000 1.082 171 H CA 1.630 57.674 56.048 -0.007 0.000 1.342 171 H CB 0.012 29.767 29.762 -0.010 0.000 1.389 171 H HN 0.306 nan 8.280 nan 0.000 0.511 172 L N 0.008 121.304 121.223 0.123 0.000 2.093 172 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 172 L C 2.660 179.554 176.870 0.040 0.000 1.085 172 L CA 1.223 56.107 54.840 0.073 0.000 0.755 172 L CB -0.337 41.761 42.059 0.065 0.000 0.904 172 L HN 0.234 nan 8.230 nan 0.000 0.435 173 R N 0.630 121.144 120.500 0.023 0.000 2.070 173 R HA -0.171 4.166 4.340 -0.005 0.000 0.233 173 R C 2.395 178.682 176.300 -0.021 0.000 1.137 173 R CA 1.488 57.585 56.100 -0.004 0.000 0.945 173 R CB -0.291 30.005 30.300 -0.008 0.000 0.845 173 R HN 0.299 nan 8.270 nan 0.000 0.430 174 A N 0.412 123.224 122.820 -0.013 0.000 1.892 174 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 174 A C 2.388 179.984 177.584 0.019 0.000 1.188 174 A CA 2.006 54.041 52.037 -0.003 0.000 0.631 174 A CB -1.410 17.584 19.000 -0.010 0.000 0.822 174 A HN 0.621 nan 8.150 nan 0.000 0.447 175 G N -0.690 108.127 108.800 0.028 0.000 2.408 175 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.217 175 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.217 175 G C 1.466 176.406 174.900 0.066 0.000 1.150 175 G CA 1.124 46.254 45.100 0.050 0.000 0.776 175 G HN 0.461 nan 8.290 nan 0.000 0.542 176 L N 1.408 122.632 121.223 0.002 0.000 2.017 176 L HA -0.008 4.330 4.340 -0.005 0.000 0.208 176 L C 2.345 179.130 176.870 -0.143 0.000 1.073 176 L CA 1.784 56.583 54.840 -0.068 0.000 0.745 176 L CB -0.770 41.234 42.059 -0.092 0.000 0.894 176 L HN 0.077 nan 8.230 nan 0.000 0.432 177 N N -1.091 117.495 118.700 -0.189 0.000 2.061 177 N HA -0.296 4.441 4.740 -0.005 0.000 0.193 177 N C 1.880 177.124 175.510 -0.444 0.000 1.030 177 N CA 1.967 54.767 53.050 -0.418 0.000 0.856 177 N CB -0.722 37.422 38.487 -0.572 0.000 1.023 177 N HN 0.554 nan 8.380 nan 0.000 0.424 178 Y N 1.311 121.442 120.300 -0.282 0.000 2.145 178 Y HA -0.154 4.393 4.550 -0.005 0.000 0.286 178 Y C 2.270 178.183 175.900 0.021 0.000 1.145 178 Y CA 1.295 59.376 58.100 -0.032 0.000 1.148 178 Y CB -0.253 38.233 38.460 0.043 0.000 0.981 178 Y HN -0.173 nan 8.280 nan 0.000 0.507 179 V N 0.212 120.214 119.914 0.146 0.000 2.407 179 V HA -0.270 3.848 4.120 -0.005 0.000 0.245 179 V C 2.330 178.446 176.094 0.037 0.000 1.041 179 V CA 1.691 64.078 62.300 0.146 0.000 1.040 179 V CB -0.564 31.358 31.823 0.165 0.000 0.671 179 V HN 0.429 nan 8.190 nan 0.000 0.455 180 L N 0.185 121.358 121.223 -0.083 0.000 2.131 180 L HA -0.157 4.181 4.340 -0.005 0.000 0.210 180 L C 2.700 179.511 176.870 -0.098 0.000 1.092 180 L CA 1.459 56.215 54.840 -0.140 0.000 0.759 180 L CB -0.810 41.106 42.059 -0.238 0.000 0.903 180 L HN 0.378 nan 8.230 nan 0.000 0.435 181 A N -0.096 122.695 122.820 -0.049 0.000 1.972 181 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 181 A C 2.142 179.747 177.584 0.035 0.000 1.169 181 A CA 1.526 53.599 52.037 0.061 0.000 0.635 181 A CB -0.316 18.759 19.000 0.125 0.000 0.810 181 A HN 0.463 nan 8.150 nan 0.000 0.446 182 E N -0.513 119.648 120.200 -0.064 0.000 2.299 182 E HA 0.081 4.428 4.350 -0.005 0.000 0.193 182 E C 2.188 178.599 176.600 -0.315 0.000 0.998 182 E CA 0.473 56.847 56.400 -0.044 0.000 0.851 182 E CB -0.155 29.603 29.700 0.096 0.000 0.795 182 E HN 0.622 nan 8.360 nan 0.000 0.492 183 A N 2.205 124.663 122.820 -0.602 0.000 1.902 183 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 183 A C -0.362 176.707 177.584 -0.858 0.000 1.181 183 A CA 1.037 52.244 52.037 -1.383 0.000 0.623 183 A CB -1.343 17.262 19.000 -0.657 0.000 0.818 183 A HN 0.114 nan 8.150 nan 0.000 0.443 184 P HA -0.154 nan 4.420 nan 0.000 0.216 184 P C 1.173 178.328 177.300 -0.242 0.000 1.150 184 P CA 0.941 63.801 63.100 -0.399 0.000 0.843 184 P CB -0.057 31.261 31.700 -0.637 0.000 0.787 185 L N -2.018 119.114 121.223 -0.153 0.000 2.131 185 L HA -0.063 4.274 4.340 -0.005 0.000 0.206 185 L C 2.135 179.104 176.870 0.164 0.000 1.087 185 L CA 1.591 56.476 54.840 0.075 0.000 0.767 185 L CB -1.536 40.641 42.059 0.196 0.000 0.917 185 L HN 0.035 nan 8.230 nan 0.000 0.441 186 F N -2.150 117.859 119.950 0.097 0.000 2.743 186 F HA 0.397 4.921 4.527 -0.005 0.000 0.297 186 F C 1.973 177.908 175.800 0.225 0.000 1.131 186 F CA 0.372 58.462 58.000 0.150 0.000 1.426 186 F CB -1.008 37.998 39.000 0.010 0.000 1.116 186 F HN -0.072 nan 8.300 nan 0.000 0.583 187 A N -0.737 122.157 122.820 0.124 0.000 2.014 187 A HA 0.159 4.476 4.320 -0.005 0.000 0.210 187 A C 0.497 178.161 177.584 0.133 0.000 1.188 187 A CA 0.903 53.083 52.037 0.238 0.000 0.731 187 A CB -0.044 19.046 19.000 0.151 0.000 0.858 187 A HN 0.289 nan 8.150 nan 0.000 0.464 188 D N -1.562 118.861 120.400 0.038 0.000 3.407 188 D HA 0.237 4.874 4.640 -0.005 0.000 0.291 188 D C 0.520 176.817 176.300 -0.005 0.000 1.309 188 D CA 0.122 54.119 54.000 -0.004 0.000 0.747 188 D CB -0.044 40.717 40.800 -0.065 0.000 1.343 188 D HN 0.003 nan 8.370 nan 0.000 0.631 189 S N 0.506 116.257 115.700 0.086 0.000 2.383 189 S HA -0.075 4.393 4.470 -0.005 0.000 0.229 189 S C -0.965 173.725 174.600 0.151 0.000 1.030 189 S CA 0.975 59.306 58.200 0.219 0.000 1.002 189 S CB -0.250 63.155 63.200 0.342 0.000 0.829 189 S HN 0.441 nan 8.310 nan 0.000 0.467 190 P HA -0.068 nan 4.420 nan 0.000 0.216 190 P C 1.622 178.906 177.300 -0.027 0.000 1.153 190 P CA 1.353 64.459 63.100 0.010 0.000 0.858 190 P CB -0.393 31.307 31.700 0.001 0.000 0.789 191 G N -0.770 107.998 108.800 -0.053 0.000 2.408 191 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.215 191 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.215 191 G C 1.616 176.426 174.900 -0.149 0.000 1.156 191 G CA 0.369 45.415 45.100 -0.090 0.000 0.793 191 G HN 0.139 nan 8.290 nan 0.000 0.535 192 V N 0.116 119.896 119.914 -0.223 0.000 2.343 192 V HA -0.051 4.067 4.120 -0.005 0.000 0.247 192 V C 2.026 177.778 176.094 -0.571 0.000 1.051 192 V CA 1.353 63.387 62.300 -0.443 0.000 1.036 192 V CB -0.468 30.969 31.823 -0.642 0.000 0.654 192 V HN 0.342 nan 8.190 nan 0.000 0.451 193 F N -0.310 119.572 119.950 -0.113 0.000 2.678 193 F HA 0.299 4.824 4.527 -0.003 0.000 0.305 193 F C 1.289 176.983 175.800 -0.177 0.000 1.090 193 F CA 0.040 57.937 58.000 -0.172 0.000 1.272 193 F CB -0.327 38.447 39.000 -0.378 0.000 1.060 193 F HN 0.026 nan 8.300 nan 0.000 0.576 194 S N 0.694 116.376 115.700 -0.030 0.000 3.608 194 S HA -0.083 4.384 4.470 -0.005 0.000 0.382 194 S C -0.287 174.294 174.600 -0.031 0.000 0.945 194 S CA 0.357 58.539 58.200 -0.031 0.000 1.256 194 S CB -2.539 60.649 63.200 -0.020 0.000 0.913 194 S HN 0.355 nan 8.310 nan 0.000 0.518 195 V N -2.998 116.887 119.914 -0.048 0.000 3.078 195 V HA 0.745 4.862 4.120 -0.005 0.000 0.311 195 V C -2.196 173.891 176.094 -0.012 0.000 1.138 195 V CA -2.304 59.972 62.300 -0.039 0.000 1.007 195 V CB 1.900 33.663 31.823 -0.101 0.000 1.045 195 V HN 0.057 nan 8.190 nan 0.000 0.432 196 P HA 0.077 nan 4.420 nan 0.000 0.220 196 P C 0.418 177.734 177.300 0.026 0.000 1.152 196 P CA 1.362 64.471 63.100 0.015 0.000 0.812 196 P CB 0.145 31.858 31.700 0.021 0.000 0.792 197 S N -2.878 112.851 115.700 0.048 0.000 2.556 197 S HA 0.686 5.153 4.470 -0.005 0.000 0.271 197 S C -0.906 173.755 174.600 0.100 0.000 1.135 197 S CA -0.670 57.567 58.200 0.062 0.000 0.858 197 S CB 1.920 65.163 63.200 0.072 0.000 1.114 197 S HN -0.103 nan 8.310 nan 0.000 0.468 198 S N 0.754 116.508 115.700 0.090 0.000 2.575 198 S HA 0.619 5.086 4.470 -0.005 0.000 0.278 198 S C -1.559 173.056 174.600 0.025 0.000 1.139 198 S CA -0.523 57.761 58.200 0.139 0.000 0.954 198 S CB 1.385 64.721 63.200 0.225 0.000 1.054 198 S HN 0.869 nan 8.310 nan 0.000 0.483 199 V N 5.729 125.603 119.914 -0.067 0.000 2.333 199 V HA 0.418 4.535 4.120 -0.005 0.000 0.274 199 V C 0.129 176.166 176.094 -0.094 0.000 1.028 199 V CA -0.637 61.615 62.300 -0.080 0.000 0.851 199 V CB 1.125 32.912 31.823 -0.060 0.000 1.000 199 V HN 0.843 nan 8.190 nan 0.000 0.456 200 L N 6.130 127.357 121.223 0.006 0.000 2.385 200 L HA 0.318 4.655 4.340 -0.005 0.000 0.281 200 L C -0.107 176.894 176.870 0.218 0.000 1.106 200 L CA -0.099 54.818 54.840 0.127 0.000 0.856 200 L CB 0.146 42.354 42.059 0.248 0.000 1.186 200 L HN 0.691 nan 8.230 nan 0.000 0.453 201 C N 5.686 125.062 119.300 0.127 0.000 2.394 201 C HA 0.430 4.887 4.460 -0.005 0.000 0.362 201 C C -0.159 174.873 174.990 0.069 0.000 1.268 201 C CA -0.616 58.434 59.018 0.055 0.000 1.828 201 C CB -1.130 26.614 27.740 0.006 0.000 2.442 201 C HN 0.732 nan 8.230 nan 0.000 0.549 202 Y N 0.243 120.461 120.300 -0.136 0.000 2.545 202 Y HA 0.730 5.278 4.550 -0.004 0.000 0.348 202 Y C -0.388 175.263 175.900 -0.415 0.000 1.002 202 Y CA -1.207 56.796 58.100 -0.161 0.000 1.039 202 Y CB 0.532 38.989 38.460 -0.005 0.000 1.271 202 Y HN 0.670 nan 8.280 nan 0.000 0.467 203 H N 2.991 121.940 119.070 -0.201 0.000 2.483 203 H HA 0.442 4.995 4.556 -0.005 0.000 0.338 203 H C 0.353 175.584 175.328 -0.162 0.000 1.152 203 H CA -0.576 55.152 56.048 -0.533 0.000 1.264 203 H CB 1.326 30.272 29.762 -1.359 0.000 1.510 203 H HN 0.883 nan 8.280 nan 0.000 0.530 204 I N -0.925 119.630 120.570 -0.025 0.000 2.892 204 I HA 0.007 4.175 4.170 -0.005 0.000 0.287 204 I C -0.218 176.001 176.117 0.170 0.000 1.205 204 I CA -0.108 61.267 61.300 0.126 0.000 1.409 204 I CB 0.459 38.521 38.000 0.103 0.000 1.367 204 I HN 0.661 nan 8.210 nan 0.000 0.597 205 D N 0.987 121.475 120.400 0.147 0.000 3.070 205 D HA -0.159 4.479 4.640 -0.005 0.000 0.210 205 D C 0.300 176.678 176.300 0.131 0.000 1.103 205 D CA 1.512 55.588 54.000 0.127 0.000 0.980 205 D CB -1.572 39.315 40.800 0.145 0.000 1.100 205 D HN 1.037 nan 8.370 nan 0.000 0.423 206 T N -3.948 110.690 114.554 0.139 0.000 2.927 206 T HA 0.564 4.911 4.350 -0.005 0.000 0.281 206 T C -1.837 172.905 174.700 0.070 0.000 0.998 206 T CA -1.604 60.575 62.100 0.131 0.000 1.019 206 T CB 2.456 71.432 68.868 0.180 0.000 1.061 206 T HN -0.360 nan 8.240 nan 0.000 0.518 207 P HA -0.024 nan 4.420 nan 0.000 0.218 207 P C 1.526 178.795 177.300 -0.051 0.000 1.148 207 P CA 0.266 63.378 63.100 0.020 0.000 0.822 207 P CB -0.101 31.632 31.700 0.055 0.000 0.784 208 I N 0.005 120.526 120.570 -0.081 0.000 2.423 208 I HA -0.227 3.940 4.170 -0.005 0.000 0.254 208 I C 1.873 177.844 176.117 -0.243 0.000 1.151 208 I CA 1.974 63.140 61.300 -0.223 0.000 1.421 208 I CB -1.097 36.776 38.000 -0.211 0.000 1.079 208 I HN 0.028 nan 8.210 nan 0.000 0.431 209 T N -1.969 112.473 114.554 -0.188 0.000 2.995 209 T HA 0.024 4.371 4.350 -0.005 0.000 0.269 209 T C 1.913 176.531 174.700 -0.137 0.000 1.091 209 T CA 0.800 62.782 62.100 -0.196 0.000 1.128 209 T CB -0.662 68.167 68.868 -0.065 0.000 0.891 209 T HN 0.316 nan 8.240 nan 0.000 0.492 210 A N 0.810 123.572 122.820 -0.095 0.000 1.929 210 A HA 0.185 4.502 4.320 -0.005 0.000 0.216 210 A C 1.950 179.467 177.584 -0.112 0.000 1.176 210 A CA 1.020 53.007 52.037 -0.083 0.000 0.628 210 A CB -1.053 17.919 19.000 -0.046 0.000 0.816 210 A HN 0.524 nan 8.150 nan 0.000 0.444 211 F N 0.746 120.529 119.950 -0.277 0.000 2.102 211 F HA -0.136 4.388 4.527 -0.005 0.000 0.298 211 F C 1.808 177.434 175.800 -0.289 0.000 1.105 211 F CA 1.751 59.554 58.000 -0.328 0.000 1.239 211 F CB -0.227 38.445 39.000 -0.546 0.000 0.991 211 F HN 0.126 nan 8.300 nan 0.000 0.474 212 L N -0.044 120.980 121.223 -0.331 0.000 2.275 212 L HA -0.142 4.196 4.340 -0.005 0.000 0.215 212 L C 2.334 179.014 176.870 -0.316 0.000 1.119 212 L CA 1.251 55.846 54.840 -0.409 0.000 0.790 212 L CB -0.730 41.069 42.059 -0.433 0.000 0.919 212 L HN 0.333 nan 8.230 nan 0.000 0.443 213 S N -1.058 114.492 115.700 -0.249 0.000 2.575 213 S HA 0.117 4.584 4.470 -0.005 0.000 0.215 213 S C 1.238 175.736 174.600 -0.170 0.000 0.966 213 S CA -0.243 57.856 58.200 -0.168 0.000 0.911 213 S CB -0.432 62.702 63.200 -0.111 0.000 0.780 213 S HN 0.332 nan 8.310 nan 0.000 0.514 214 R N 1.340 121.691 120.500 -0.247 0.000 2.641 214 R HA 0.723 5.061 4.340 -0.005 0.000 0.269 214 R C 0.546 176.748 176.300 -0.164 0.000 1.074 214 R CA 0.088 56.062 56.100 -0.210 0.000 1.133 214 R CB -1.093 29.042 30.300 -0.274 0.000 1.029 214 R HN 0.851 nan 8.270 nan 0.000 0.488 215 R N 0.737 121.170 120.500 -0.112 0.000 2.638 215 R HA 0.462 4.799 4.340 -0.005 0.000 0.268 215 R C 0.906 177.174 176.300 -0.055 0.000 1.006 215 R CA 0.684 56.742 56.100 -0.070 0.000 1.088 215 R CB -1.248 29.021 30.300 -0.052 0.000 0.950 215 R HN 1.530 nan 8.270 nan 0.000 0.419 219 F N 2.397 122.373 119.950 0.043 0.000 2.496 219 F HA 0.620 5.144 4.527 -0.004 0.000 0.344 219 F C 0.585 176.439 175.800 0.089 0.000 1.155 219 F CA 0.611 58.653 58.000 0.071 0.000 1.302 219 F CB 0.775 39.842 39.000 0.111 0.000 1.159 219 F HN 0.350 nan 8.300 nan 0.000 0.595 220 R N 3.717 123.849 120.500 -0.614 0.000 2.533 220 R HA 0.768 5.105 4.340 -0.005 0.000 0.288 220 R C -0.498 175.562 176.300 -0.401 0.000 1.039 220 R CA -0.510 55.409 56.100 -0.301 0.000 0.909 220 R CB 0.215 30.412 30.300 -0.172 0.000 1.195 220 R HN 1.292 nan 8.270 nan 0.000 0.438 221 A N 1.339 124.189 122.820 0.050 0.000 2.552 221 A HA 0.553 4.870 4.320 -0.005 0.000 0.241 221 A C 1.173 178.761 177.584 0.008 0.000 1.103 221 A CA 0.427 52.556 52.037 0.153 0.000 0.789 221 A CB -0.255 18.973 19.000 0.380 0.000 1.050 221 A HN 2.371 nan 8.150 nan 0.000 0.515 222 A N 0.129 122.959 122.820 0.017 0.000 2.531 222 A HA 0.343 4.660 4.320 -0.005 0.000 0.236 222 A C 0.689 178.269 177.584 -0.008 0.000 1.062 222 A CA 0.482 52.506 52.037 -0.021 0.000 0.760 222 A CB -0.261 18.729 19.000 -0.016 0.000 0.995 222 A HN 0.966 nan 8.150 nan 0.000 0.501 223 E N 1.036 121.224 120.200 -0.020 0.000 2.708 223 E HA 0.189 4.536 4.350 -0.005 0.000 0.260 223 E C 1.251 177.852 176.600 0.001 0.000 0.937 223 E CA 1.101 57.497 56.400 -0.007 0.000 0.953 223 E CB -0.123 29.570 29.700 -0.011 0.000 0.915 223 E HN 1.653 nan 8.360 nan 0.000 0.487 224 G N 3.225 112.031 108.800 0.010 0.000 2.213 224 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.236 224 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.236 224 G C 0.195 175.096 174.900 0.002 0.000 0.991 224 G CA 0.329 45.438 45.100 0.015 0.000 0.629 224 G HN 0.642 nan 8.290 nan 0.000 0.517 225 Q N 1.301 121.089 119.800 -0.020 0.000 2.296 225 Q HA 0.712 5.050 4.340 -0.005 0.000 0.262 225 Q C 0.151 176.032 176.000 -0.198 0.000 0.981 225 Q CA 0.904 56.646 55.803 -0.103 0.000 0.905 225 Q CB 0.945 29.637 28.738 -0.076 0.000 1.186 225 Q HN 1.286 nan 8.270 nan 0.000 0.399 226 A N 4.068 126.715 122.820 -0.288 0.000 2.479 226 A HA 0.776 5.093 4.320 -0.005 0.000 0.296 226 A C -1.849 175.496 177.584 -0.397 0.000 1.121 226 A CA -0.631 51.261 52.037 -0.242 0.000 0.743 226 A CB 1.158 20.162 19.000 0.007 0.000 1.323 226 A HN 0.711 nan 8.150 nan 0.000 0.415 227 Y N -0.119 120.313 120.300 0.221 0.000 2.322 227 Y HA 0.505 5.053 4.550 -0.004 0.000 0.324 227 Y C -0.451 175.692 175.900 0.405 0.000 1.027 227 Y CA -0.747 57.538 58.100 0.309 0.000 1.179 227 Y CB 2.091 40.686 38.460 0.226 0.000 1.136 227 Y HN 0.344 nan 8.280 nan 0.000 0.449 228 V N 4.481 124.647 119.914 0.420 0.000 2.378 228 V HA 0.308 4.425 4.120 -0.005 0.000 0.288 228 V C -0.282 175.649 176.094 -0.273 0.000 1.016 228 V CA -0.995 61.407 62.300 0.169 0.000 0.840 228 V CB 1.859 33.817 31.823 0.226 0.000 0.994 228 V HN 0.582 nan 8.190 nan 0.000 0.431 229 V N 7.384 126.975 119.914 -0.537 0.000 2.572 229 V HA 0.322 4.439 4.120 -0.005 0.000 0.291 229 V C -0.089 175.620 176.094 -0.642 0.000 1.039 229 V CA 0.435 62.115 62.300 -1.033 0.000 1.055 229 V CB 1.602 33.009 31.823 -0.694 0.000 0.969 229 V HN 0.620 nan 8.190 nan 0.000 0.482 230 V N 8.659 128.125 119.914 -0.747 0.000 2.357 230 V HA 0.556 4.673 4.120 -0.005 0.000 0.284 230 V C 0.141 175.944 176.094 -0.485 0.000 1.018 230 V CA -0.629 61.262 62.300 -0.683 0.000 0.841 230 V CB 1.584 32.907 31.823 -0.832 0.000 0.991 230 V HN 0.884 nan 8.190 nan 0.000 0.437 231 R N 5.413 125.714 120.500 -0.331 0.000 2.343 231 R HA 0.357 4.695 4.340 -0.005 0.000 0.320 231 R C -2.039 174.196 176.300 -0.108 0.000 0.956 231 R CA -1.733 54.275 56.100 -0.153 0.000 0.836 231 R CB 1.923 32.158 30.300 -0.108 0.000 1.151 231 R HN 0.362 nan 8.270 nan 0.000 0.450 232 P HA -0.187 nan 4.420 nan 0.000 0.216 232 P C 0.947 178.228 177.300 -0.032 0.000 1.150 232 P CA 1.139 64.233 63.100 -0.010 0.000 0.837 232 P CB 0.398 32.129 31.700 0.052 0.000 0.786 233 Q N -0.595 119.191 119.800 -0.023 0.000 2.245 233 Q HA -0.099 4.239 4.340 -0.005 0.000 0.201 233 Q C 1.934 177.917 176.000 -0.028 0.000 0.955 233 Q CA 1.203 56.994 55.803 -0.021 0.000 0.870 233 Q CB -0.352 28.378 28.738 -0.013 0.000 0.945 233 Q HN 0.472 nan 8.270 nan 0.000 0.461 234 E N 0.111 120.279 120.200 -0.053 0.000 2.112 234 E HA -0.031 4.316 4.350 -0.005 0.000 0.190 234 E C 2.074 178.635 176.600 -0.065 0.000 0.979 234 E CA 0.164 56.530 56.400 -0.056 0.000 0.814 234 E CB 0.123 29.773 29.700 -0.082 0.000 0.762 234 E HN 0.219 nan 8.360 nan 0.000 0.460 235 L N 0.679 121.824 121.223 -0.129 0.000 1.956 235 L HA -0.257 4.081 4.340 -0.005 0.000 0.216 235 L C 2.632 179.505 176.870 0.006 0.000 1.073 235 L CA 1.465 56.242 54.840 -0.105 0.000 0.762 235 L CB -0.650 41.321 42.059 -0.146 0.000 0.889 235 L HN 0.190 nan 8.230 nan 0.000 0.433 236 A N -0.474 122.345 122.820 -0.003 0.000 1.940 236 A HA -0.296 4.021 4.320 -0.005 0.000 0.219 236 A C 1.892 179.490 177.584 0.025 0.000 1.176 236 A CA 2.155 54.202 52.037 0.017 0.000 0.631 236 A CB -0.738 18.266 19.000 0.006 0.000 0.814 236 A HN 0.461 nan 8.150 nan 0.000 0.446 237 D N -0.323 120.086 120.400 0.016 0.000 2.133 237 D HA -0.098 4.539 4.640 -0.005 0.000 0.195 237 D C 1.983 178.308 176.300 0.042 0.000 0.997 237 D CA 1.773 55.787 54.000 0.023 0.000 0.840 237 D CB -0.119 40.689 40.800 0.014 0.000 0.947 237 D HN 0.403 nan 8.370 nan 0.000 0.452 238 A N -0.630 122.230 122.820 0.067 0.000 2.072 238 A HA 0.503 4.820 4.320 -0.005 0.000 0.216 238 A C 1.207 178.848 177.584 0.096 0.000 1.156 238 A CA 0.934 53.031 52.037 0.099 0.000 0.701 238 A CB -0.052 19.054 19.000 0.177 0.000 0.816 238 A HN 0.287 nan 8.150 nan 0.000 0.458 239 A N 0.000 122.875 122.820 0.092 0.000 2.254 239 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 239 A CA 0.000 52.085 52.037 0.081 0.000 0.836 239 A CB 0.000 19.061 19.000 0.101 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486