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 1g3m_1_B DATA FIRST_RESID 3 DATA SEQUENCE SELDYYEKFE EVHGILMYKD FVKYWDNVEA FQARPDDLVI ATYPKSGTTW DATA SEQUENCE VSEIVYMIYK EGDVEKCKED VIFNRIPFLE CRXXXXXNGV KQLDEMNSPR DATA SEQUENCE IVKTHLPPEL LPASFWEKDC KIIYLCRNAK DVAVSFYYFF LMVAGHPNPG DATA SEQUENCE SFPEFVEKFM QGQVPYGSWY KHVKSWWEKG KSPRVLFLFY EDLKEDIRKE DATA SEQUENCE VIKLIHFLER KPSEELVDRI IHHTSFQEMK NNPSTNYTTL PDEIMNQKLS DATA SEQUENCE PFMRKGITGD WKNHFTVALN EKFDKHYEQQ MKESTLKFRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.668 174.600 0.113 0.000 1.055 3 S CA 0.000 58.241 58.200 0.068 0.000 1.107 3 S CB 0.000 63.236 63.200 0.060 0.000 0.593 4 E N 3.279 123.555 120.200 0.127 0.000 2.085 4 E HA -0.133 4.217 4.350 0.001 0.000 0.194 4 E C 2.650 179.449 176.600 0.332 0.000 0.994 4 E CA 1.751 58.294 56.400 0.239 0.000 0.801 4 E CB -0.866 28.976 29.700 0.238 0.000 0.743 4 E HN 0.906 nan 8.360 nan 0.000 0.453 5 L N 1.509 122.854 121.223 0.204 0.000 1.990 5 L HA -0.273 4.068 4.340 0.001 0.000 0.213 5 L C 2.465 179.420 176.870 0.140 0.000 1.072 5 L CA 3.534 58.473 54.840 0.165 0.000 0.755 5 L CB -2.294 39.818 42.059 0.090 0.000 0.889 5 L HN 0.387 nan 8.230 nan 0.000 0.432 6 D N -2.672 117.788 120.400 0.100 0.000 2.178 6 D HA -0.248 4.393 4.640 0.001 0.000 0.202 6 D C 1.995 178.299 176.300 0.006 0.000 0.974 6 D CA 1.187 55.210 54.000 0.040 0.000 0.841 6 D CB -0.630 40.191 40.800 0.034 0.000 0.953 6 D HN 0.828 nan 8.370 nan 0.000 0.478 7 Y N -0.213 120.051 120.300 -0.059 0.000 2.089 7 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 7 Y C 2.072 177.797 175.900 -0.292 0.000 1.139 7 Y CA 1.844 59.841 58.100 -0.172 0.000 1.123 7 Y CB -0.382 37.947 38.460 -0.218 0.000 0.980 7 Y HN 0.322 nan 8.280 nan 0.000 0.493 8 Y N 0.170 120.534 120.300 0.106 0.000 2.561 8 Y HA -0.085 4.466 4.550 0.002 0.000 0.291 8 Y C 2.401 178.225 175.900 -0.126 0.000 1.141 8 Y CA 0.948 59.075 58.100 0.044 0.000 1.303 8 Y CB -0.261 38.306 38.460 0.177 0.000 1.015 8 Y HN 0.212 nan 8.280 nan 0.000 0.547 9 E N 1.221 121.393 120.200 -0.047 0.000 2.204 9 E HA -0.187 4.163 4.350 0.001 0.000 0.195 9 E C 1.328 177.795 176.600 -0.222 0.000 0.990 9 E CA 1.008 57.354 56.400 -0.090 0.000 0.821 9 E CB 0.144 29.800 29.700 -0.074 0.000 0.750 9 E HN 0.330 nan 8.360 nan 0.000 0.477 10 K N -0.363 119.738 120.400 -0.497 0.000 2.365 10 K HA 0.073 4.393 4.320 0.001 0.000 0.197 10 K C 0.532 176.753 176.600 -0.631 0.000 1.042 10 K CA 0.243 56.126 56.287 -0.674 0.000 0.987 10 K CB 0.116 31.976 32.500 -1.067 0.000 0.779 10 K HN 0.080 nan 8.250 nan 0.000 0.484 11 F N 0.748 120.601 119.950 -0.161 0.000 2.575 11 F HA 0.501 5.028 4.527 0.001 0.000 0.330 11 F C 0.594 176.344 175.800 -0.083 0.000 1.056 11 F CA -1.125 56.778 58.000 -0.162 0.000 0.964 11 F CB 1.580 40.471 39.000 -0.180 0.000 1.258 11 F HN -0.204 nan 8.300 nan 0.000 0.484 12 E N -0.123 120.147 120.200 0.116 0.000 2.304 12 E HA 0.565 4.916 4.350 0.001 0.000 0.277 12 E C -1.007 175.547 176.600 -0.076 0.000 0.898 12 E CA -0.617 55.789 56.400 0.010 0.000 0.764 12 E CB 0.955 30.639 29.700 -0.027 0.000 1.216 12 E HN 0.824 nan 8.360 nan 0.000 0.419 13 E N -0.046 120.105 120.200 -0.082 0.000 2.354 13 E HA 0.598 4.949 4.350 0.001 0.000 0.269 13 E C -0.183 176.278 176.600 -0.232 0.000 1.036 13 E CA 0.033 56.352 56.400 -0.136 0.000 0.876 13 E CB 1.693 31.343 29.700 -0.084 0.000 1.009 13 E HN 1.568 nan 8.360 nan 0.000 0.416 14 V N 4.578 124.299 119.914 -0.322 0.000 2.482 14 V HA 0.412 4.532 4.120 0.001 0.000 0.295 14 V C -0.354 175.553 176.094 -0.312 0.000 1.026 14 V CA -0.275 61.721 62.300 -0.507 0.000 0.856 14 V CB 0.799 32.057 31.823 -0.942 0.000 1.001 14 V HN 1.031 nan 8.190 nan 0.000 0.424 15 H N 4.580 123.566 119.070 -0.140 0.000 2.741 15 H HA -0.204 4.353 4.556 0.001 0.000 0.305 15 H C 1.422 176.731 175.328 -0.031 0.000 1.169 15 H CA 1.478 57.496 56.048 -0.050 0.000 1.144 15 H CB -1.248 28.517 29.762 0.004 0.000 1.397 15 H HN 1.680 nan 8.280 nan 0.000 0.409 16 G N -0.505 108.309 108.800 0.023 0.000 2.217 16 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 16 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 16 G C 0.479 175.389 174.900 0.017 0.000 0.990 16 G CA 0.253 45.368 45.100 0.025 0.000 0.627 16 G HN 0.791 nan 8.290 nan 0.000 0.522 17 I N -1.487 119.079 120.570 -0.006 0.000 2.474 17 I HA 0.834 5.005 4.170 0.001 0.000 0.294 17 I C 0.297 176.347 176.117 -0.112 0.000 1.005 17 I CA -1.607 59.686 61.300 -0.011 0.000 1.113 17 I CB 1.598 39.631 38.000 0.056 0.000 1.289 17 I HN -0.051 nan 8.210 nan 0.000 0.436 18 L N 5.699 126.854 121.223 -0.112 0.000 2.485 18 L HA 0.377 4.717 4.340 0.001 0.000 0.275 18 L C -0.152 176.479 176.870 -0.399 0.000 1.207 18 L CA 0.995 55.709 54.840 -0.210 0.000 0.855 18 L CB 0.902 42.821 42.059 -0.232 0.000 1.114 18 L HN 0.841 nan 8.230 nan 0.000 0.485 19 M N 3.843 123.199 119.600 -0.407 0.000 2.520 19 M HA 0.371 4.852 4.480 0.001 0.000 0.283 19 M C -1.624 174.477 176.300 -0.332 0.000 1.237 19 M CA -0.397 54.606 55.300 -0.494 0.000 0.885 19 M CB 1.570 33.925 32.600 -0.409 0.000 1.727 19 M HN 0.319 nan 8.290 nan 0.000 0.468 20 Y N 2.816 122.944 120.300 -0.286 0.000 2.729 20 Y HA 0.219 4.770 4.550 0.001 0.000 0.331 20 Y C 1.795 177.595 175.900 -0.166 0.000 1.208 20 Y CA 0.987 58.920 58.100 -0.279 0.000 1.521 20 Y CB 0.008 37.950 38.460 -0.864 0.000 1.233 20 Y HN 0.865 nan 8.280 nan 0.000 0.539 21 K N 2.544 122.978 120.400 0.057 0.000 2.059 21 K HA -0.257 4.064 4.320 0.001 0.000 0.212 21 K C 1.387 178.056 176.600 0.114 0.000 1.050 21 K CA 2.420 58.734 56.287 0.045 0.000 0.927 21 K CB -0.709 31.790 32.500 -0.002 0.000 0.714 21 K HN 0.801 nan 8.250 nan 0.000 0.447 22 D N -0.647 119.850 120.400 0.161 0.000 2.149 22 D HA -0.074 4.566 4.640 0.001 0.000 0.198 22 D C 1.900 178.546 176.300 0.576 0.000 0.990 22 D CA 1.192 55.381 54.000 0.316 0.000 0.839 22 D CB -0.228 40.766 40.800 0.323 0.000 0.948 22 D HN 0.643 nan 8.370 nan 0.000 0.460 23 F N 0.920 121.053 119.950 0.306 0.000 2.102 23 F HA -0.178 4.350 4.527 0.001 0.000 0.298 23 F C 2.634 178.745 175.800 0.519 0.000 1.105 23 F CA 0.170 58.420 58.000 0.417 0.000 1.239 23 F CB -0.285 38.998 39.000 0.473 0.000 0.991 23 F HN -0.177 nan 8.300 nan 0.000 0.474 24 V N 0.596 120.823 119.914 0.521 0.000 2.392 24 V HA -0.329 3.792 4.120 0.001 0.000 0.249 24 V C 2.005 178.226 176.094 0.212 0.000 1.059 24 V CA 1.813 64.290 62.300 0.296 0.000 1.051 24 V CB -0.749 31.078 31.823 0.006 0.000 0.658 24 V HN 0.327 nan 8.190 nan 0.000 0.455 25 K N -0.578 119.849 120.400 0.045 0.000 2.160 25 K HA -0.180 4.140 4.320 0.001 0.000 0.206 25 K C 1.298 177.666 176.600 -0.387 0.000 1.047 25 K CA 1.802 57.917 56.287 -0.287 0.000 0.930 25 K CB -0.225 31.907 32.500 -0.612 0.000 0.720 25 K HN 0.634 nan 8.250 nan 0.000 0.450 26 Y N -1.900 118.531 120.300 0.218 0.000 2.681 26 Y HA 0.106 4.656 4.550 0.001 0.000 0.267 26 Y C 1.257 177.266 175.900 0.182 0.000 1.166 26 Y CA -1.061 57.134 58.100 0.159 0.000 1.209 26 Y CB -0.203 38.309 38.460 0.087 0.000 1.161 26 Y HN 0.165 nan 8.280 nan 0.000 0.534 27 W N 1.868 123.265 121.300 0.162 0.000 2.331 27 W HA -0.230 4.430 4.660 0.000 0.000 0.291 27 W C 0.615 177.226 176.519 0.154 0.000 1.214 27 W CA 1.859 59.298 57.345 0.156 0.000 1.228 27 W CB 0.048 29.580 29.460 0.121 0.000 1.135 27 W HN 0.280 nan 8.180 nan 0.000 0.537 28 D N -0.342 120.215 120.400 0.261 0.000 2.182 28 D HA -0.201 4.440 4.640 0.001 0.000 0.201 28 D C 1.671 178.031 176.300 0.100 0.000 0.986 28 D CA 1.155 55.262 54.000 0.180 0.000 0.847 28 D CB -0.695 40.197 40.800 0.153 0.000 0.942 28 D HN 0.228 nan 8.370 nan 0.000 0.467 29 N N 0.268 119.019 118.700 0.085 0.000 2.244 29 N HA -0.094 4.647 4.740 0.001 0.000 0.183 29 N C 1.992 177.512 175.510 0.017 0.000 1.016 29 N CA 0.429 53.516 53.050 0.061 0.000 0.866 29 N CB -0.004 38.527 38.487 0.073 0.000 0.980 29 N HN 0.120 nan 8.380 nan 0.000 0.430 30 V N 2.091 121.919 119.914 -0.144 0.000 2.270 30 V HA -0.164 3.957 4.120 0.001 0.000 0.245 30 V C 2.071 178.112 176.094 -0.089 0.000 1.043 30 V CA 1.501 63.638 62.300 -0.272 0.000 1.014 30 V CB -0.449 30.858 31.823 -0.859 0.000 0.645 30 V HN 0.297 nan 8.190 nan 0.000 0.447 31 E N 0.744 120.903 120.200 -0.068 0.000 2.204 31 E HA -0.136 4.215 4.350 0.001 0.000 0.195 31 E C 1.968 178.634 176.600 0.110 0.000 0.990 31 E CA 1.284 57.742 56.400 0.097 0.000 0.821 31 E CB -0.243 29.579 29.700 0.203 0.000 0.750 31 E HN 0.585 nan 8.360 nan 0.000 0.477 32 A N 1.006 123.880 122.820 0.089 0.000 2.275 32 A HA 0.060 4.381 4.320 0.001 0.000 0.212 32 A C 0.455 178.061 177.584 0.037 0.000 1.201 32 A CA -0.485 51.588 52.037 0.060 0.000 0.843 32 A CB -0.431 18.598 19.000 0.048 0.000 0.873 32 A HN 0.184 nan 8.150 nan 0.000 0.492 33 F N 1.346 121.255 119.950 -0.067 0.000 2.629 33 F HA 0.108 4.636 4.527 0.002 0.000 0.377 33 F C 0.310 176.001 175.800 -0.182 0.000 1.101 33 F CA 0.403 58.338 58.000 -0.108 0.000 1.301 33 F CB 0.634 39.579 39.000 -0.091 0.000 1.062 33 F HN 0.181 nan 8.300 nan 0.000 0.583 34 Q N 6.044 125.190 119.800 -1.090 0.000 2.398 34 Q HA 0.472 4.813 4.340 0.001 0.000 0.251 34 Q C -0.133 175.246 176.000 -1.036 0.000 0.999 34 Q CA -0.449 54.866 55.803 -0.813 0.000 0.874 34 Q CB 1.270 29.695 28.738 -0.522 0.000 1.215 34 Q HN 0.760 nan 8.270 nan 0.000 0.470 35 A N 3.618 126.006 122.820 -0.719 0.000 2.271 35 A HA 0.701 5.022 4.320 0.001 0.000 0.288 35 A C -0.041 177.385 177.584 -0.262 0.000 1.094 35 A CA -0.416 51.296 52.037 -0.542 0.000 0.828 35 A CB 0.810 19.302 19.000 -0.846 0.000 1.091 35 A HN 0.662 nan 8.150 nan 0.000 0.493 36 R N 0.567 121.010 120.500 -0.096 0.000 2.778 36 R HA 0.390 4.731 4.340 0.001 0.000 0.277 36 R C -2.182 174.133 176.300 0.025 0.000 0.977 36 R CA -1.803 54.275 56.100 -0.036 0.000 0.950 36 R CB 1.240 31.536 30.300 -0.006 0.000 1.165 36 R HN 0.377 nan 8.270 nan 0.000 0.474 37 P HA -0.222 nan 4.420 nan 0.000 0.217 37 P C 0.245 177.582 177.300 0.062 0.000 1.151 37 P CA 1.463 64.587 63.100 0.041 0.000 0.849 37 P CB 0.147 31.860 31.700 0.021 0.000 0.787 38 D N -2.506 117.931 120.400 0.060 0.000 2.358 38 D HA 0.016 4.656 4.640 0.001 0.000 0.224 38 D C -0.145 176.229 176.300 0.124 0.000 1.123 38 D CA -0.117 53.927 54.000 0.073 0.000 0.833 38 D CB -0.897 39.931 40.800 0.047 0.000 0.946 38 D HN 0.042 nan 8.370 nan 0.000 0.505 39 D N 0.773 121.266 120.400 0.155 0.000 2.414 39 D HA 0.218 4.858 4.640 0.001 0.000 0.242 39 D C -0.343 176.072 176.300 0.192 0.000 1.129 39 D CA -0.242 53.887 54.000 0.216 0.000 0.885 39 D CB 1.279 42.291 40.800 0.354 0.000 1.198 39 D HN 0.122 nan 8.370 nan 0.000 0.437 40 L N 3.075 124.390 121.223 0.153 0.000 2.325 40 L HA 0.368 4.709 4.340 0.001 0.000 0.281 40 L C -1.223 175.651 176.870 0.007 0.000 1.004 40 L CA -0.676 54.228 54.840 0.108 0.000 0.823 40 L CB 1.739 43.881 42.059 0.138 0.000 1.236 40 L HN 0.080 nan 8.230 nan 0.000 0.415 41 V N 6.704 126.581 119.914 -0.061 0.000 2.427 41 V HA 0.449 4.569 4.120 0.001 0.000 0.286 41 V C 0.169 176.161 176.094 -0.171 0.000 1.034 41 V CA -0.349 61.825 62.300 -0.210 0.000 0.893 41 V CB 1.512 33.084 31.823 -0.419 0.000 0.982 41 V HN 0.601 nan 8.190 nan 0.000 0.452 42 I N 4.614 125.067 120.570 -0.195 0.000 2.359 42 I HA 0.626 4.797 4.170 0.001 0.000 0.284 42 I C 0.312 176.270 176.117 -0.266 0.000 1.018 42 I CA -0.246 60.929 61.300 -0.208 0.000 1.173 42 I CB 1.380 39.279 38.000 -0.170 0.000 1.326 42 I HN 0.685 nan 8.210 nan 0.000 0.462 43 A N 4.840 127.464 122.820 -0.327 0.000 2.330 43 A HA 0.932 5.253 4.320 0.001 0.000 0.327 43 A C -0.120 177.242 177.584 -0.371 0.000 1.155 43 A CA -0.372 51.479 52.037 -0.310 0.000 0.803 43 A CB 1.253 19.961 19.000 -0.486 0.000 1.208 43 A HN 0.680 nan 8.150 nan 0.000 0.477 44 T N -1.142 113.317 114.554 -0.158 0.000 2.840 44 T HA 0.512 4.863 4.350 0.001 0.000 0.317 44 T C -0.947 173.794 174.700 0.068 0.000 1.401 44 T CA -0.515 61.455 62.100 -0.216 0.000 1.028 44 T CB 0.663 69.419 68.868 -0.186 0.000 1.317 44 T HN 0.742 nan 8.240 nan 0.000 0.495 45 Y N 2.287 122.447 120.300 -0.232 0.000 2.301 45 Y HA 0.493 5.043 4.550 0.001 0.000 0.328 45 Y C -2.483 173.140 175.900 -0.462 0.000 1.242 45 Y CA -1.747 56.064 58.100 -0.482 0.000 1.323 45 Y CB 0.842 39.119 38.460 -0.305 0.000 1.266 45 Y HN 0.473 nan 8.280 nan 0.000 0.527 46 P HA -0.065 nan 4.420 nan 0.000 0.265 46 P C -0.941 175.907 177.300 -0.755 0.000 1.187 46 P CA 0.796 63.129 63.100 -1.280 0.000 0.766 46 P CB 0.330 31.076 31.700 -1.591 0.000 0.820 47 K N -0.044 119.973 120.400 -0.639 0.000 3.230 47 K HA -0.124 4.196 4.320 0.001 0.000 0.285 47 K C 0.237 176.715 176.600 -0.203 0.000 1.196 47 K CA 0.756 56.789 56.287 -0.423 0.000 0.838 47 K CB -2.967 29.280 32.500 -0.422 0.000 1.262 47 K HN 0.414 nan 8.250 nan 0.000 0.492 48 S N -0.687 114.943 115.700 -0.116 0.000 2.557 48 S HA 0.353 4.824 4.470 0.001 0.000 0.223 48 S C 1.196 175.867 174.600 0.119 0.000 0.969 48 S CA 0.308 58.496 58.200 -0.021 0.000 0.927 48 S CB 1.056 64.267 63.200 0.018 0.000 0.806 48 S HN 0.763 nan 8.310 nan 0.000 0.489 49 G N 1.329 110.234 108.800 0.174 0.000 2.141 49 G HA2 -0.235 3.725 3.960 0.001 0.000 0.164 49 G HA3 -0.235 3.725 3.960 0.001 0.000 0.164 49 G C 0.653 175.715 174.900 0.270 0.000 1.009 49 G CA 0.232 45.590 45.100 0.430 0.000 0.677 49 G HN 0.382 nan 8.290 nan 0.000 0.508 50 T N 0.830 115.463 114.554 0.131 0.000 2.635 50 T HA -0.186 4.164 4.350 0.001 0.000 0.267 50 T C 2.549 177.320 174.700 0.118 0.000 1.040 50 T CA 2.454 64.586 62.100 0.053 0.000 1.156 50 T CB -0.507 68.368 68.868 0.010 0.000 0.863 50 T HN 0.472 nan 8.240 nan 0.000 0.430 51 T N 0.587 115.277 114.554 0.226 0.000 2.746 51 T HA -0.130 4.221 4.350 0.001 0.000 0.267 51 T C 1.470 176.339 174.700 0.281 0.000 1.039 51 T CA 1.196 63.446 62.100 0.249 0.000 1.142 51 T CB -0.398 68.682 68.868 0.353 0.000 0.866 51 T HN 0.466 nan 8.240 nan 0.000 0.444 52 W N 1.707 123.075 121.300 0.113 0.000 2.332 52 W HA -0.097 4.565 4.660 0.004 0.000 0.321 52 W C 2.381 178.921 176.519 0.036 0.000 1.219 52 W CA 0.260 57.651 57.345 0.077 0.000 1.277 52 W CB -1.158 28.363 29.460 0.100 0.000 1.161 52 W HN 0.077 nan 8.180 nan 0.000 0.476 53 V N 0.597 120.568 119.914 0.095 0.000 2.626 53 V HA -0.218 3.902 4.120 0.001 0.000 0.252 53 V C 2.367 178.454 176.094 -0.011 0.000 1.067 53 V CA 2.514 64.756 62.300 -0.097 0.000 1.081 53 V CB -0.685 31.036 31.823 -0.169 0.000 0.686 53 V HN 0.149 nan 8.190 nan 0.000 0.468 54 S N -0.130 115.592 115.700 0.037 0.000 2.368 54 S HA -0.203 4.268 4.470 0.001 0.000 0.225 54 S C 1.869 176.518 174.600 0.082 0.000 1.030 54 S CA 1.729 59.947 58.200 0.029 0.000 0.999 54 S CB -0.253 62.955 63.200 0.014 0.000 0.844 54 S HN 0.748 nan 8.310 nan 0.000 0.459 55 E N 1.384 121.655 120.200 0.118 0.000 2.106 55 E HA -0.014 4.337 4.350 0.001 0.000 0.192 55 E C 1.779 178.499 176.600 0.201 0.000 0.984 55 E CA 0.872 57.368 56.400 0.160 0.000 0.806 55 E CB -0.330 29.462 29.700 0.154 0.000 0.750 55 E HN 0.512 nan 8.360 nan 0.000 0.458 56 I N -0.444 120.216 120.570 0.150 0.000 2.179 56 I HA -0.268 3.903 4.170 0.001 0.000 0.242 56 I C 2.156 178.339 176.117 0.110 0.000 1.088 56 I CA 0.884 62.251 61.300 0.112 0.000 1.357 56 I CB -0.282 37.716 38.000 -0.003 0.000 1.051 56 I HN 0.046 nan 8.210 nan 0.000 0.409 57 V N -0.077 119.887 119.914 0.085 0.000 2.343 57 V HA -0.317 3.804 4.120 0.001 0.000 0.247 57 V C 2.273 178.422 176.094 0.091 0.000 1.051 57 V CA 1.849 64.201 62.300 0.086 0.000 1.036 57 V CB -0.755 31.077 31.823 0.015 0.000 0.654 57 V HN 0.359 nan 8.190 nan 0.000 0.451 58 Y N -0.558 119.726 120.300 -0.027 0.000 2.181 58 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 58 Y C 2.606 178.546 175.900 0.066 0.000 1.146 58 Y CA 1.717 59.798 58.100 -0.030 0.000 1.164 58 Y CB -0.087 38.352 38.460 -0.034 0.000 0.982 58 Y HN 0.096 nan 8.280 nan 0.000 0.515 59 M N -0.551 119.175 119.600 0.211 0.000 2.159 59 M HA -0.231 4.249 4.480 0.001 0.000 0.263 59 M C 2.175 178.525 176.300 0.084 0.000 1.063 59 M CA 1.587 56.967 55.300 0.134 0.000 1.110 59 M CB -0.945 31.744 32.600 0.148 0.000 1.374 59 M HN 0.361 nan 8.290 nan 0.000 0.411 60 I N -1.538 119.100 120.570 0.114 0.000 2.252 60 I HA -0.333 3.837 4.170 0.001 0.000 0.245 60 I C 2.207 178.379 176.117 0.091 0.000 1.102 60 I CA 1.445 62.804 61.300 0.100 0.000 1.385 60 I CB -0.585 37.495 38.000 0.134 0.000 1.064 60 I HN 0.187 nan 8.210 nan 0.000 0.414 61 Y N 1.046 121.275 120.300 -0.117 0.000 2.274 61 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 61 Y C 1.923 177.711 175.900 -0.186 0.000 1.145 61 Y CA 0.790 58.785 58.100 -0.176 0.000 1.203 61 Y CB 0.144 38.428 38.460 -0.294 0.000 0.984 61 Y HN -0.011 nan 8.280 nan 0.000 0.533 62 K N 0.682 121.062 120.400 -0.034 0.000 2.446 62 K HA 0.027 4.348 4.320 0.001 0.000 0.203 62 K C -0.232 176.352 176.600 -0.026 0.000 1.027 62 K CA 0.274 56.530 56.287 -0.053 0.000 1.166 62 K CB -0.196 32.273 32.500 -0.051 0.000 0.869 62 K HN 0.400 nan 8.250 nan 0.000 0.504 63 E N -0.112 120.075 120.200 -0.021 0.000 2.539 63 E HA -0.260 4.090 4.350 0.001 0.000 0.253 63 E C 0.484 177.079 176.600 -0.008 0.000 1.145 63 E CA 0.375 56.764 56.400 -0.018 0.000 0.738 63 E CB -1.688 27.995 29.700 -0.028 0.000 1.308 63 E HN 0.591 nan 8.360 nan 0.000 0.409 64 G N 0.721 109.521 108.800 0.001 0.000 2.159 64 G HA2 -0.335 3.625 3.960 0.001 0.000 0.256 64 G HA3 -0.335 3.625 3.960 0.001 0.000 0.256 64 G C -0.073 174.807 174.900 -0.033 0.000 0.977 64 G CA 0.189 45.287 45.100 -0.004 0.000 0.652 64 G HN 0.442 nan 8.290 nan 0.000 0.531 65 D N 0.970 121.352 120.400 -0.029 0.000 2.367 65 D HA 0.334 4.974 4.640 0.001 0.000 0.255 65 D C 1.832 178.091 176.300 -0.068 0.000 1.300 65 D CA 0.232 54.210 54.000 -0.035 0.000 0.959 65 D CB 0.886 41.677 40.800 -0.016 0.000 1.064 65 D HN 0.072 nan 8.370 nan 0.000 0.509 66 V N 4.127 123.965 119.914 -0.127 0.000 2.392 66 V HA -0.287 3.833 4.120 0.001 0.000 0.249 66 V C 2.777 178.808 176.094 -0.105 0.000 1.059 66 V CA 2.603 64.762 62.300 -0.234 0.000 1.051 66 V CB -0.902 30.786 31.823 -0.224 0.000 0.658 66 V HN 0.723 nan 8.190 nan 0.000 0.455 67 E N 0.365 120.537 120.200 -0.048 0.000 2.118 67 E HA -0.304 4.047 4.350 0.001 0.000 0.195 67 E C 2.088 178.687 176.600 -0.002 0.000 0.992 67 E CA 1.766 58.155 56.400 -0.018 0.000 0.804 67 E CB -0.558 29.135 29.700 -0.011 0.000 0.741 67 E HN 0.743 nan 8.360 nan 0.000 0.458 68 K N -0.654 119.754 120.400 0.014 0.000 2.155 68 K HA 0.021 4.341 4.320 0.001 0.000 0.203 68 K C 2.242 178.917 176.600 0.124 0.000 1.052 68 K CA 0.967 57.291 56.287 0.062 0.000 0.948 68 K CB -0.212 32.328 32.500 0.066 0.000 0.728 68 K HN 0.453 nan 8.250 nan 0.000 0.448 69 C N 0.996 120.357 119.300 0.102 0.000 2.491 69 C HA 0.018 4.479 4.460 0.001 0.000 0.277 69 C C 2.315 177.280 174.990 -0.043 0.000 1.455 69 C CA 1.046 60.121 59.018 0.094 0.000 1.758 69 C CB -0.780 27.024 27.740 0.107 0.000 1.745 69 C HN 0.512 nan 8.230 nan 0.000 0.558 70 K N -0.079 120.304 120.400 -0.028 0.000 2.387 70 K HA 0.402 4.722 4.320 0.001 0.000 0.203 70 K C 1.531 178.088 176.600 -0.072 0.000 1.030 70 K CA 0.961 57.214 56.287 -0.056 0.000 1.099 70 K CB -0.770 31.718 32.500 -0.021 0.000 0.863 70 K HN 0.563 nan 8.250 nan 0.000 0.529 71 E N 0.642 120.809 120.200 -0.055 0.000 2.265 71 E HA -0.054 4.297 4.350 0.001 0.000 0.196 71 E C 0.611 177.154 176.600 -0.095 0.000 0.996 71 E CA 1.176 57.545 56.400 -0.051 0.000 0.832 71 E CB -0.202 29.490 29.700 -0.013 0.000 0.756 71 E HN 0.640 nan 8.360 nan 0.000 0.491 72 D N -2.186 118.121 120.400 -0.155 0.000 2.639 72 D HA 0.281 4.922 4.640 0.001 0.000 0.271 72 D C -0.450 175.649 176.300 -0.335 0.000 1.254 72 D CA 0.176 54.042 54.000 -0.224 0.000 0.810 72 D CB 1.957 42.630 40.800 -0.211 0.000 1.351 72 D HN 0.354 nan 8.370 nan 0.000 0.427 73 V N 0.637 120.269 119.914 -0.470 0.000 2.963 73 V HA 0.226 4.346 4.120 0.001 0.000 0.306 73 V C 2.044 177.714 176.094 -0.707 0.000 1.077 73 V CA -0.303 61.601 62.300 -0.659 0.000 1.124 73 V CB 0.553 31.725 31.823 -1.085 0.000 0.987 73 V HN 0.738 nan 8.190 nan 0.000 0.487 74 I N 2.472 122.686 120.570 -0.594 0.000 2.208 74 I HA -0.180 3.990 4.170 0.001 0.000 0.245 74 I C 2.044 177.956 176.117 -0.342 0.000 1.097 74 I CA 2.068 63.103 61.300 -0.442 0.000 1.363 74 I CB -0.071 37.749 38.000 -0.300 0.000 1.051 74 I HN 0.917 nan 8.210 nan 0.000 0.413 75 F N -0.105 119.662 119.950 -0.306 0.000 2.722 75 F HA 0.033 4.560 4.527 0.000 0.000 0.298 75 F C 1.651 177.398 175.800 -0.088 0.000 1.175 75 F CA 0.347 58.262 58.000 -0.141 0.000 1.462 75 F CB -1.066 37.891 39.000 -0.071 0.000 1.111 75 F HN 0.057 nan 8.300 nan 0.000 0.592 76 N N 0.725 119.192 118.700 -0.388 0.000 2.463 76 N HA 0.089 4.829 4.740 0.001 0.000 0.183 76 N C 1.753 177.162 175.510 -0.168 0.000 1.064 76 N CA 0.392 53.300 53.050 -0.237 0.000 0.879 76 N CB -0.136 38.151 38.487 -0.333 0.000 1.148 76 N HN 0.299 nan 8.380 nan 0.000 0.451 77 R N 0.252 120.596 120.500 -0.259 0.000 2.090 77 R HA 0.182 4.522 4.340 0.001 0.000 0.228 77 R C 0.191 176.450 176.300 -0.070 0.000 1.110 77 R CA 0.841 56.808 56.100 -0.222 0.000 0.973 77 R CB 0.240 30.151 30.300 -0.648 0.000 0.869 77 R HN 0.122 nan 8.270 nan 0.000 0.440 78 I N 1.866 122.378 120.570 -0.097 0.000 2.537 78 I HA 0.251 4.421 4.170 0.001 0.000 0.276 78 I C -2.484 173.640 176.117 0.011 0.000 1.063 78 I CA -2.464 58.823 61.300 -0.023 0.000 1.144 78 I CB 1.857 39.832 38.000 -0.041 0.000 1.252 78 I HN -0.269 nan 8.210 nan 0.000 0.480 79 P HA -0.096 nan 4.420 nan 0.000 0.265 79 P C -0.464 176.905 177.300 0.116 0.000 1.193 79 P CA 0.011 63.156 63.100 0.075 0.000 0.765 79 P CB 0.311 32.035 31.700 0.041 0.000 0.823 80 F N 5.506 125.435 119.950 -0.035 0.000 2.462 80 F HA 0.128 4.655 4.527 0.000 0.000 0.354 80 F C 1.031 176.748 175.800 -0.139 0.000 1.192 80 F CA -1.283 56.678 58.000 -0.066 0.000 1.173 80 F CB -0.982 38.023 39.000 0.009 0.000 1.402 80 F HN 0.152 nan 8.300 nan 0.000 0.595 81 L N 4.503 125.786 121.223 0.100 0.000 2.056 81 L HA -0.292 4.048 4.340 0.001 0.000 0.237 81 L C 2.415 179.104 176.870 -0.301 0.000 1.106 81 L CA 2.687 57.429 54.840 -0.164 0.000 0.829 81 L CB -0.662 41.290 42.059 -0.179 0.000 0.924 81 L HN 0.654 nan 8.230 nan 0.000 0.447 82 E N -0.752 119.270 120.200 -0.297 0.000 2.502 82 E HA -0.055 4.296 4.350 0.001 0.000 0.194 82 E C 0.835 176.899 176.600 -0.894 0.000 1.062 82 E CA 0.382 56.496 56.400 -0.478 0.000 0.867 82 E CB -1.216 28.357 29.700 -0.212 0.000 0.888 82 E HN 0.481 nan 8.360 nan 0.000 0.510 83 C N 1.619 120.160 119.300 -1.265 0.000 2.585 83 C HA 0.583 5.044 4.460 0.001 0.000 0.406 83 C C 0.274 174.722 174.990 -0.902 0.000 1.312 83 C CA -0.195 57.770 59.018 -1.755 0.000 1.924 83 C CB -0.694 26.116 27.740 -1.550 0.000 2.578 83 C HN 0.591 nan 8.230 nan 0.000 0.580 91 G N 0.606 109.313 108.800 -0.155 0.000 2.446 91 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 91 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 91 G C 1.315 176.162 174.900 -0.089 0.000 1.168 91 G CA 1.264 46.299 45.100 -0.108 0.000 0.771 91 G HN 0.354 nan 8.290 nan 0.000 0.551 92 V N 0.855 120.701 119.914 -0.114 0.000 2.332 92 V HA -0.194 3.926 4.120 0.001 0.000 0.248 92 V C 2.693 178.846 176.094 0.099 0.000 1.055 92 V CA 2.399 64.703 62.300 0.006 0.000 1.038 92 V CB -0.414 31.426 31.823 0.028 0.000 0.651 92 V HN 0.481 nan 8.190 nan 0.000 0.450 93 K N -0.245 120.167 120.400 0.021 0.000 2.026 93 K HA -0.234 4.087 4.320 0.001 0.000 0.208 93 K C 2.260 178.885 176.600 0.042 0.000 1.048 93 K CA 1.741 58.044 56.287 0.026 0.000 0.929 93 K CB -0.168 32.324 32.500 -0.013 0.000 0.713 93 K HN 0.548 nan 8.250 nan 0.000 0.439 94 Q N 0.461 120.279 119.800 0.029 0.000 2.096 94 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 94 Q C 2.270 178.312 176.000 0.070 0.000 0.982 94 Q CA 1.743 57.569 55.803 0.038 0.000 0.850 94 Q CB -0.171 28.585 28.738 0.030 0.000 0.901 94 Q HN 0.344 nan 8.270 nan 0.000 0.422 95 L N 0.647 121.936 121.223 0.110 0.000 2.027 95 L HA -0.195 4.146 4.340 0.001 0.000 0.206 95 L C 1.914 178.903 176.870 0.198 0.000 1.074 95 L CA 0.924 55.880 54.840 0.193 0.000 0.745 95 L CB -0.424 41.811 42.059 0.293 0.000 0.898 95 L HN 0.179 nan 8.230 nan 0.000 0.433 96 D N 0.300 120.815 120.400 0.192 0.000 2.149 96 D HA -0.192 4.449 4.640 0.001 0.000 0.198 96 D C 1.703 178.028 176.300 0.042 0.000 0.990 96 D CA 1.288 55.335 54.000 0.079 0.000 0.839 96 D CB -0.064 40.766 40.800 0.051 0.000 0.948 96 D HN 0.452 nan 8.370 nan 0.000 0.460 97 E N -0.563 119.666 120.200 0.049 0.000 2.465 97 E HA 0.097 4.447 4.350 0.001 0.000 0.191 97 E C 0.643 177.264 176.600 0.034 0.000 1.053 97 E CA -0.282 56.136 56.400 0.030 0.000 0.869 97 E CB 0.392 30.105 29.700 0.023 0.000 0.977 97 E HN 0.240 nan 8.360 nan 0.000 0.483 98 M N 1.235 120.866 119.600 0.052 0.000 2.318 98 M HA 0.222 4.703 4.480 0.001 0.000 0.347 98 M C -0.697 175.633 176.300 0.050 0.000 1.175 98 M CA -0.271 55.061 55.300 0.054 0.000 1.075 98 M CB 1.040 33.684 32.600 0.073 0.000 1.614 98 M HN -0.143 nan 8.290 nan 0.000 0.456 99 N N 1.258 119.984 118.700 0.044 0.000 2.530 99 N HA 0.213 4.953 4.740 0.001 0.000 0.277 99 N C -0.925 174.616 175.510 0.052 0.000 1.168 99 N CA -0.507 52.565 53.050 0.038 0.000 0.979 99 N CB 1.096 39.601 38.487 0.029 0.000 1.141 99 N HN 0.592 nan 8.380 nan 0.000 0.459 100 S N 1.428 117.157 115.700 0.047 0.000 2.617 100 S HA 0.281 4.751 4.470 0.001 0.000 0.269 100 S C -2.034 172.604 174.600 0.064 0.000 1.292 100 S CA -0.957 57.281 58.200 0.063 0.000 1.010 100 S CB 0.563 63.793 63.200 0.049 0.000 0.944 100 S HN 0.470 nan 8.310 nan 0.000 0.536 101 P HA 0.305 nan 4.420 nan 0.000 0.280 101 P C -1.041 176.359 177.300 0.166 0.000 1.244 101 P CA -0.402 62.792 63.100 0.156 0.000 0.784 101 P CB 0.617 32.452 31.700 0.226 0.000 0.913 102 R N 2.398 122.983 120.500 0.142 0.000 2.428 102 R HA 0.610 4.950 4.340 0.001 0.000 0.294 102 R C 0.010 176.350 176.300 0.068 0.000 1.000 102 R CA -0.839 55.327 56.100 0.111 0.000 0.960 102 R CB 1.197 31.585 30.300 0.148 0.000 1.076 102 R HN 0.487 nan 8.270 nan 0.000 0.475 103 I N 2.641 123.207 120.570 -0.006 0.000 2.362 103 I HA 0.266 4.436 4.170 0.001 0.000 0.289 103 I C -0.552 175.552 176.117 -0.022 0.000 0.994 103 I CA -0.960 60.295 61.300 -0.074 0.000 1.158 103 I CB 1.938 39.823 38.000 -0.191 0.000 1.315 103 I HN 0.202 nan 8.210 nan 0.000 0.451 104 V N 6.687 126.578 119.914 -0.038 0.000 2.384 104 V HA 0.319 4.440 4.120 0.001 0.000 0.287 104 V C 0.085 176.099 176.094 -0.134 0.000 1.020 104 V CA -0.796 61.463 62.300 -0.068 0.000 0.850 104 V CB 1.647 33.421 31.823 -0.081 0.000 0.987 104 V HN 0.655 nan 8.190 nan 0.000 0.436 105 K N 3.066 123.399 120.400 -0.112 0.000 2.143 105 K HA 0.695 5.015 4.320 0.001 0.000 0.272 105 K C -0.567 175.935 176.600 -0.164 0.000 1.001 105 K CA -0.100 56.074 56.287 -0.188 0.000 0.915 105 K CB 1.595 33.959 32.500 -0.226 0.000 1.047 105 K HN 0.772 nan 8.250 nan 0.000 0.458 106 T N 1.675 116.070 114.554 -0.265 0.000 2.840 106 T HA 0.271 4.622 4.350 0.001 0.000 0.317 106 T C -0.899 173.669 174.700 -0.219 0.000 1.401 106 T CA -0.662 61.375 62.100 -0.105 0.000 1.028 106 T CB 0.891 69.762 68.868 0.004 0.000 1.317 106 T HN 0.749 nan 8.240 nan 0.000 0.495 107 H N 2.540 121.692 119.070 0.136 0.000 2.674 107 H HA 0.388 4.945 4.556 0.001 0.000 0.274 107 H C 0.285 175.850 175.328 0.394 0.000 1.121 107 H CA -0.090 55.890 56.048 -0.113 0.000 1.132 107 H CB 0.305 29.438 29.762 -1.049 0.000 1.606 107 H HN 0.325 nan 8.280 nan 0.000 0.558 108 L N 3.802 125.442 121.223 0.696 0.000 2.426 108 L HA 0.150 4.491 4.340 0.001 0.000 0.271 108 L C -1.764 175.532 176.870 0.710 0.000 1.169 108 L CA -1.596 53.719 54.840 0.792 0.000 0.836 108 L CB 0.447 42.880 42.059 0.622 0.000 1.112 108 L HN -0.046 nan 8.230 nan 0.000 0.465 109 P HA 0.122 nan 4.420 nan 0.000 0.272 109 P C -2.341 174.896 177.300 -0.105 0.000 1.230 109 P CA -1.563 61.511 63.100 -0.043 0.000 0.788 109 P CB 0.243 31.957 31.700 0.023 0.000 0.949 110 P HA -0.174 nan 4.420 nan 0.000 0.216 110 P C 1.173 178.434 177.300 -0.064 0.000 1.150 110 P CA 1.675 64.382 63.100 -0.654 0.000 0.843 110 P CB -0.124 30.887 31.700 -1.148 0.000 0.787 111 E N -0.868 119.251 120.200 -0.135 0.000 2.265 111 E HA -0.071 4.279 4.350 0.001 0.000 0.196 111 E C 1.591 178.253 176.600 0.103 0.000 0.996 111 E CA 0.813 57.191 56.400 -0.037 0.000 0.832 111 E CB -0.617 29.042 29.700 -0.069 0.000 0.756 111 E HN 0.285 nan 8.360 nan 0.000 0.491 112 L N 0.180 121.517 121.223 0.191 0.000 2.640 112 L HA 0.219 4.559 4.340 0.001 0.000 0.230 112 L C 0.262 177.354 176.870 0.370 0.000 1.123 112 L CA -0.608 54.412 54.840 0.300 0.000 0.900 112 L CB 0.195 42.497 42.059 0.405 0.000 1.146 112 L HN 0.154 nan 8.230 nan 0.000 0.484 113 L N 2.242 123.691 121.223 0.377 0.000 2.490 113 L HA 0.198 4.538 4.340 0.001 0.000 0.274 113 L C -2.004 175.076 176.870 0.349 0.000 1.201 113 L CA -1.112 53.926 54.840 0.330 0.000 0.869 113 L CB 0.039 42.226 42.059 0.214 0.000 1.123 113 L HN -0.198 nan 8.230 nan 0.000 0.484 114 P HA -0.045 nan 4.420 nan 0.000 0.261 114 P C 0.084 177.565 177.300 0.301 0.000 1.173 114 P CA 0.636 63.933 63.100 0.328 0.000 0.760 114 P CB 0.624 32.540 31.700 0.359 0.000 0.783 115 A N 3.532 126.507 122.820 0.259 0.000 1.958 115 A HA -0.262 4.058 4.320 0.001 0.000 0.221 115 A C 2.464 180.162 177.584 0.191 0.000 1.178 115 A CA 2.414 54.618 52.037 0.278 0.000 0.642 115 A CB -1.498 17.615 19.000 0.189 0.000 0.816 115 A HN 0.532 nan 8.150 nan 0.000 0.453 116 S N -1.363 114.363 115.700 0.044 0.000 2.387 116 S HA -0.181 4.290 4.470 0.001 0.000 0.230 116 S C 1.659 176.199 174.600 -0.101 0.000 1.035 116 S CA 1.705 59.852 58.200 -0.088 0.000 1.014 116 S CB -0.582 62.462 63.200 -0.260 0.000 0.836 116 S HN 0.554 nan 8.310 nan 0.000 0.466 117 F N -0.183 119.761 119.950 -0.011 0.000 2.134 117 F HA -0.066 4.462 4.527 0.001 0.000 0.299 117 F C 2.026 177.756 175.800 -0.117 0.000 1.097 117 F CA 1.205 59.128 58.000 -0.128 0.000 1.264 117 F CB -0.502 38.305 39.000 -0.321 0.000 1.001 117 F HN 0.315 nan 8.300 nan 0.000 0.479 118 W N 0.493 121.958 121.300 0.276 0.000 2.409 118 W HA -0.078 4.583 4.660 0.001 0.000 0.299 118 W C 2.278 178.864 176.519 0.112 0.000 1.203 118 W CA 0.612 58.060 57.345 0.171 0.000 1.298 118 W CB -0.512 29.020 29.460 0.120 0.000 1.127 118 W HN -0.040 nan 8.180 nan 0.000 0.528 119 E N 0.607 120.987 120.200 0.299 0.000 2.110 119 E HA -0.185 4.165 4.350 0.001 0.000 0.193 119 E C 1.632 178.307 176.600 0.126 0.000 0.988 119 E CA 1.104 57.607 56.400 0.171 0.000 0.804 119 E CB -0.200 29.565 29.700 0.107 0.000 0.745 119 E HN 0.294 nan 8.360 nan 0.000 0.458 120 K N 0.521 120.988 120.400 0.112 0.000 2.404 120 K HA -0.020 4.301 4.320 0.001 0.000 0.194 120 K C -0.171 176.501 176.600 0.120 0.000 1.023 120 K CA 0.157 56.494 56.287 0.083 0.000 1.094 120 K CB 0.393 32.915 32.500 0.037 0.000 0.841 120 K HN -0.053 nan 8.250 nan 0.000 0.523 121 D N 1.083 121.591 120.400 0.180 0.000 2.689 121 D HA -0.163 4.478 4.640 0.001 0.000 0.237 121 D C -0.751 175.654 176.300 0.175 0.000 1.148 121 D CA 0.279 54.403 54.000 0.207 0.000 0.656 121 D CB -1.650 39.246 40.800 0.160 0.000 1.050 121 D HN 0.210 nan 8.370 nan 0.000 0.426 122 C N 0.829 120.234 119.300 0.176 0.000 2.689 122 C HA 0.182 4.643 4.460 0.001 0.000 0.409 122 C C 1.299 176.382 174.990 0.155 0.000 1.293 122 C CA -0.531 58.584 59.018 0.163 0.000 2.136 122 C CB 0.429 28.309 27.740 0.234 0.000 2.719 122 C HN 0.243 nan 8.230 nan 0.000 0.644 123 K N 1.574 122.058 120.400 0.141 0.000 2.326 123 K HA 0.520 4.841 4.320 0.001 0.000 0.275 123 K C -0.632 176.098 176.600 0.217 0.000 1.018 123 K CA 0.452 56.857 56.287 0.197 0.000 0.962 123 K CB 0.424 32.976 32.500 0.088 0.000 0.953 123 K HN 0.508 nan 8.250 nan 0.000 0.475 124 I N 3.611 124.358 120.570 0.295 0.000 2.582 124 I HA 0.355 4.525 4.170 0.001 0.000 0.292 124 I C -0.566 175.600 176.117 0.081 0.000 1.066 124 I CA -0.800 60.579 61.300 0.131 0.000 1.053 124 I CB 1.900 39.960 38.000 0.100 0.000 1.241 124 I HN 0.395 nan 8.210 nan 0.000 0.421 125 I N 5.477 126.015 120.570 -0.054 0.000 2.362 125 I HA 0.299 4.469 4.170 0.001 0.000 0.289 125 I C -1.259 174.699 176.117 -0.265 0.000 0.994 125 I CA -0.714 60.473 61.300 -0.188 0.000 1.158 125 I CB 1.553 39.462 38.000 -0.153 0.000 1.315 125 I HN 0.444 nan 8.210 nan 0.000 0.451 126 Y N 7.620 127.639 120.300 -0.468 0.000 2.352 126 Y HA 0.645 5.196 4.550 0.002 0.000 0.339 126 Y C -1.420 174.093 175.900 -0.645 0.000 0.992 126 Y CA -0.975 56.734 58.100 -0.650 0.000 1.100 126 Y CB 1.561 39.564 38.460 -0.760 0.000 1.192 126 Y HN 0.454 nan 8.280 nan 0.000 0.458 127 L N 7.662 128.196 121.223 -1.148 0.000 2.333 127 L HA 0.697 5.037 4.340 0.001 0.000 0.280 127 L C -0.934 175.373 176.870 -0.940 0.000 1.004 127 L CA -0.699 53.636 54.840 -0.842 0.000 0.820 127 L CB 0.745 42.538 42.059 -0.442 0.000 1.247 127 L HN 0.885 nan 8.230 nan 0.000 0.416 128 C N 3.342 122.243 119.300 -0.665 0.000 2.719 128 C HA 0.932 5.393 4.460 0.001 0.000 0.327 128 C C -0.323 174.806 174.990 0.232 0.000 1.238 128 C CA -0.996 57.907 59.018 -0.192 0.000 1.727 128 C CB 1.920 29.652 27.740 -0.012 0.000 2.256 128 C HN 1.047 nan 8.230 nan 0.000 0.489 129 R N 1.149 121.969 120.500 0.533 0.000 2.740 129 R HA 0.467 4.807 4.340 0.001 0.000 0.273 129 R C -0.773 175.895 176.300 0.615 0.000 0.998 129 R CA -0.317 56.103 56.100 0.533 0.000 0.900 129 R CB 1.463 31.856 30.300 0.154 0.000 1.223 129 R HN 1.052 nan 8.270 nan 0.000 0.466 130 N N 1.750 120.699 118.700 0.415 0.000 2.412 130 N HA -0.015 4.725 4.740 0.001 0.000 0.254 130 N C 0.802 176.033 175.510 -0.466 0.000 1.232 130 N CA 0.663 53.652 53.050 -0.102 0.000 0.880 130 N CB 1.311 39.766 38.487 -0.053 0.000 1.076 130 N HN 0.672 nan 8.380 nan 0.000 0.458 131 A N 3.089 125.300 122.820 -1.015 0.000 1.917 131 A HA -0.275 4.045 4.320 0.001 0.000 0.219 131 A C 1.914 178.981 177.584 -0.862 0.000 1.182 131 A CA 1.666 52.918 52.037 -1.309 0.000 0.633 131 A CB -0.680 17.529 19.000 -1.319 0.000 0.819 131 A HN 0.858 nan 8.150 nan 0.000 0.448 132 K N -0.680 119.189 120.400 -0.886 0.000 2.026 132 K HA -0.147 4.174 4.320 0.001 0.000 0.208 132 K C 1.520 177.911 176.600 -0.348 0.000 1.048 132 K CA 1.464 57.195 56.287 -0.926 0.000 0.929 132 K CB -0.268 31.290 32.500 -1.570 0.000 0.713 132 K HN 0.391 nan 8.250 nan 0.000 0.439 133 D N 0.443 120.691 120.400 -0.254 0.000 2.183 133 D HA -0.087 4.554 4.640 0.001 0.000 0.203 133 D C 1.950 178.181 176.300 -0.116 0.000 0.969 133 D CA 0.682 54.642 54.000 -0.068 0.000 0.842 133 D CB -0.048 40.727 40.800 -0.043 0.000 0.957 133 D HN -0.081 nan 8.370 nan 0.000 0.484 134 V N 1.384 121.178 119.914 -0.201 0.000 2.358 134 V HA -0.221 3.899 4.120 0.001 0.000 0.246 134 V C 2.534 178.618 176.094 -0.017 0.000 1.047 134 V CA 1.724 63.966 62.300 -0.098 0.000 1.035 134 V CB -0.690 31.104 31.823 -0.049 0.000 0.658 134 V HN 0.168 nan 8.190 nan 0.000 0.452 135 A N -0.230 122.397 122.820 -0.321 0.000 1.908 135 A HA -0.176 4.144 4.320 0.001 0.000 0.218 135 A C 2.384 180.140 177.584 0.287 0.000 1.181 135 A CA 2.215 54.105 52.037 -0.246 0.000 0.627 135 A CB -0.674 17.912 19.000 -0.690 0.000 0.818 135 A HN 0.349 nan 8.150 nan 0.000 0.445 136 V N -0.689 119.358 119.914 0.223 0.000 2.307 136 V HA -0.197 3.924 4.120 0.001 0.000 0.245 136 V C 2.787 179.033 176.094 0.253 0.000 1.045 136 V CA 2.284 64.694 62.300 0.184 0.000 1.024 136 V CB -0.820 30.968 31.823 -0.059 0.000 0.651 136 V HN 0.647 nan 8.190 nan 0.000 0.449 137 S N -0.956 114.848 115.700 0.173 0.000 2.382 137 S HA -0.185 4.285 4.470 0.001 0.000 0.228 137 S C 1.953 176.729 174.600 0.295 0.000 1.027 137 S CA 1.643 59.935 58.200 0.153 0.000 0.991 137 S CB -0.418 62.768 63.200 -0.024 0.000 0.823 137 S HN 0.594 nan 8.310 nan 0.000 0.469 138 F N 0.016 120.084 119.950 0.198 0.000 2.234 138 F HA -0.089 4.438 4.527 0.000 0.000 0.299 138 F C 2.128 178.039 175.800 0.185 0.000 1.087 138 F CA 1.064 59.266 58.000 0.337 0.000 1.340 138 F CB -0.217 39.130 39.000 0.577 0.000 1.031 138 F HN 0.382 nan 8.300 nan 0.000 0.500 139 Y N 0.041 120.290 120.300 -0.084 0.000 2.145 139 Y HA -0.337 4.213 4.550 -0.000 0.000 0.286 139 Y C 1.894 177.530 175.900 -0.441 0.000 1.145 139 Y CA 2.009 59.612 58.100 -0.828 0.000 1.148 139 Y CB -0.900 37.234 38.460 -0.543 0.000 0.981 139 Y HN 0.053 nan 8.280 nan 0.000 0.507 140 Y N -1.703 118.578 120.300 -0.031 0.000 2.373 140 Y HA -0.187 4.363 4.550 -0.000 0.000 0.293 140 Y C 2.174 178.046 175.900 -0.046 0.000 1.129 140 Y CA 1.286 59.336 58.100 -0.083 0.000 1.226 140 Y CB -0.563 37.906 38.460 0.014 0.000 1.000 140 Y HN 0.243 nan 8.280 nan 0.000 0.549 141 F N -0.652 119.320 119.950 0.038 0.000 2.134 141 F HA -0.220 4.308 4.527 0.002 0.000 0.299 141 F C 1.842 177.500 175.800 -0.238 0.000 1.097 141 F CA 1.191 59.168 58.000 -0.040 0.000 1.264 141 F CB -0.693 38.396 39.000 0.148 0.000 1.001 141 F HN -0.032 nan 8.300 nan 0.000 0.479 142 F N 0.332 120.052 119.950 -0.383 0.000 2.126 142 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 142 F C 2.256 177.802 175.800 -0.423 0.000 1.096 142 F CA 1.550 59.245 58.000 -0.508 0.000 1.255 142 F CB -0.988 37.747 39.000 -0.442 0.000 0.997 142 F HN -0.092 nan 8.300 nan 0.000 0.479 143 L N -1.083 119.992 121.223 -0.248 0.000 2.093 143 L HA -0.219 4.121 4.340 0.001 0.000 0.208 143 L C 2.427 179.199 176.870 -0.162 0.000 1.085 143 L CA 1.063 55.769 54.840 -0.224 0.000 0.755 143 L CB -0.478 41.416 42.059 -0.275 0.000 0.904 143 L HN 0.233 nan 8.230 nan 0.000 0.435 144 M N -0.597 118.892 119.600 -0.184 0.000 2.534 144 M HA 0.127 4.607 4.480 0.001 0.000 0.263 144 M C 0.354 176.510 176.300 -0.240 0.000 1.152 144 M CA 0.690 55.895 55.300 -0.158 0.000 1.145 144 M CB 0.482 33.032 32.600 -0.084 0.000 1.333 144 M HN -0.127 nan 8.290 nan 0.000 0.477 145 V N 2.226 121.872 119.914 -0.448 0.000 2.439 145 V HA 0.494 4.614 4.120 0.001 0.000 0.282 145 V C 0.591 176.570 176.094 -0.192 0.000 1.039 145 V CA -0.931 61.092 62.300 -0.461 0.000 0.913 145 V CB 0.820 32.027 31.823 -1.027 0.000 0.983 145 V HN 0.392 nan 8.190 nan 0.000 0.460 146 A N 3.548 126.301 122.820 -0.111 0.000 2.448 146 A HA 0.555 4.876 4.320 0.001 0.000 0.239 146 A C 1.516 179.077 177.584 -0.038 0.000 1.080 146 A CA 0.627 52.627 52.037 -0.062 0.000 0.779 146 A CB -0.235 18.729 19.000 -0.060 0.000 1.026 146 A HN 2.162 nan 8.150 nan 0.000 0.499 147 G N 0.013 108.758 108.800 -0.091 0.000 2.217 147 G HA2 -0.195 3.765 3.960 0.001 0.000 0.246 147 G HA3 -0.195 3.765 3.960 0.001 0.000 0.246 147 G C 0.101 174.826 174.900 -0.292 0.000 0.990 147 G CA 0.746 45.739 45.100 -0.179 0.000 0.627 147 G HN 1.170 nan 8.290 nan 0.000 0.522 148 H N 1.860 120.777 119.070 -0.256 0.000 2.463 148 H HA 0.586 5.143 4.556 0.002 0.000 0.332 148 H C -1.799 173.339 175.328 -0.316 0.000 1.127 148 H CA -1.015 54.798 56.048 -0.391 0.000 1.238 148 H CB 1.861 31.267 29.762 -0.594 0.000 1.478 148 H HN 0.241 nan 8.280 nan 0.000 0.499 149 P HA 0.029 nan 4.420 nan 0.000 0.282 149 P C -0.311 177.063 177.300 0.124 0.000 1.287 149 P CA -0.701 62.330 63.100 -0.116 0.000 0.792 149 P CB 0.972 32.499 31.700 -0.287 0.000 1.163 150 N N 1.563 120.332 118.700 0.115 0.000 2.452 150 N HA 0.010 4.751 4.740 0.001 0.000 0.266 150 N C -1.237 174.417 175.510 0.239 0.000 1.209 150 N CA -1.186 51.935 53.050 0.118 0.000 0.929 150 N CB 0.254 38.782 38.487 0.070 0.000 1.063 150 N HN 0.233 nan 8.380 nan 0.000 0.472 151 P HA 0.055 nan 4.420 nan 0.000 0.234 151 P C 0.693 178.076 177.300 0.139 0.000 1.167 151 P CA 0.565 63.733 63.100 0.113 0.000 0.763 151 P CB 0.057 31.453 31.700 -0.505 0.000 0.835 152 G N 0.745 109.607 108.800 0.104 0.000 2.642 152 G HA2 -0.183 3.778 3.960 0.001 0.000 0.231 152 G HA3 -0.183 3.778 3.960 0.001 0.000 0.231 152 G C -0.104 174.891 174.900 0.159 0.000 1.338 152 G CA -0.115 45.042 45.100 0.094 0.000 0.883 152 G HN 0.526 nan 8.290 nan 0.000 0.570 153 S N -0.973 114.793 115.700 0.110 0.000 2.608 153 S HA 0.507 4.977 4.470 0.001 0.000 0.261 153 S C 1.240 175.908 174.600 0.113 0.000 1.314 153 S CA 0.693 58.964 58.200 0.117 0.000 0.992 153 S CB 1.086 64.312 63.200 0.043 0.000 0.935 153 S HN 1.487 nan 8.310 nan 0.000 0.564 154 F N 2.050 121.871 119.950 -0.214 0.000 2.134 154 F HA 0.092 4.620 4.527 0.002 0.000 0.299 154 F C -1.070 174.565 175.800 -0.276 0.000 1.097 154 F CA 1.092 58.792 58.000 -0.499 0.000 1.264 154 F CB -1.140 37.436 39.000 -0.707 0.000 1.001 154 F HN 0.468 nan 8.300 nan 0.000 0.479 155 P HA -0.171 nan 4.420 nan 0.000 0.217 155 P C 1.079 178.228 177.300 -0.252 0.000 1.150 155 P CA 1.898 64.826 63.100 -0.288 0.000 0.832 155 P CB -0.061 31.567 31.700 -0.120 0.000 0.787 156 E N -1.629 118.481 120.200 -0.149 0.000 2.077 156 E HA -0.189 4.162 4.350 0.001 0.000 0.193 156 E C 1.799 178.308 176.600 -0.152 0.000 0.989 156 E CA 0.866 57.194 56.400 -0.121 0.000 0.800 156 E CB -0.618 29.047 29.700 -0.059 0.000 0.746 156 E HN 0.194 nan 8.360 nan 0.000 0.452 157 F N 1.185 120.967 119.950 -0.280 0.000 2.134 157 F HA -0.188 4.341 4.527 0.004 0.000 0.299 157 F C 2.084 177.691 175.800 -0.321 0.000 1.097 157 F CA 0.942 58.766 58.000 -0.294 0.000 1.264 157 F CB -0.261 38.627 39.000 -0.187 0.000 1.001 157 F HN -0.209 nan 8.300 nan 0.000 0.479 158 V N 0.231 119.812 119.914 -0.555 0.000 2.490 158 V HA -0.282 3.839 4.120 0.001 0.000 0.250 158 V C 2.333 178.286 176.094 -0.234 0.000 1.061 158 V CA 2.102 64.103 62.300 -0.499 0.000 1.064 158 V CB -0.691 30.728 31.823 -0.674 0.000 0.670 158 V HN 0.302 nan 8.190 nan 0.000 0.461 159 E N 0.440 120.491 120.200 -0.249 0.000 2.077 159 E HA -0.183 4.168 4.350 0.001 0.000 0.193 159 E C 2.239 178.723 176.600 -0.194 0.000 0.989 159 E CA 1.234 57.521 56.400 -0.188 0.000 0.800 159 E CB -0.156 29.445 29.700 -0.165 0.000 0.746 159 E HN 0.328 nan 8.360 nan 0.000 0.452 160 K N -0.204 120.033 120.400 -0.272 0.000 2.026 160 K HA -0.155 4.165 4.320 0.001 0.000 0.208 160 K C 2.189 178.668 176.600 -0.202 0.000 1.048 160 K CA 1.227 57.354 56.287 -0.267 0.000 0.929 160 K CB -0.791 31.464 32.500 -0.408 0.000 0.713 160 K HN 0.244 nan 8.250 nan 0.000 0.439 161 F N 1.687 121.363 119.950 -0.458 0.000 2.095 161 F HA -0.187 4.341 4.527 0.001 0.000 0.298 161 F C 2.335 178.147 175.800 0.020 0.000 1.104 161 F CA 1.533 59.386 58.000 -0.245 0.000 1.232 161 F CB -0.167 38.647 39.000 -0.309 0.000 0.987 161 F HN -0.074 nan 8.300 nan 0.000 0.475 162 M N -0.467 119.218 119.600 0.143 0.000 2.202 162 M HA -0.214 4.267 4.480 0.001 0.000 0.262 162 M C 1.505 177.740 176.300 -0.108 0.000 1.063 162 M CA 1.299 56.554 55.300 -0.076 0.000 1.097 162 M CB -0.366 31.867 32.600 -0.611 0.000 1.382 162 M HN 0.158 nan 8.290 nan 0.000 0.413 163 Q N -0.383 119.365 119.800 -0.086 0.000 2.403 163 Q HA 0.157 4.497 4.340 0.001 0.000 0.203 163 Q C 1.236 177.252 176.000 0.027 0.000 0.932 163 Q CA 0.732 56.518 55.803 -0.029 0.000 0.945 163 Q CB 0.177 28.893 28.738 -0.036 0.000 1.045 163 Q HN 0.707 nan 8.270 nan 0.000 0.511 164 G N 1.478 110.291 108.800 0.023 0.000 2.168 164 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 164 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 164 G C 0.217 175.157 174.900 0.068 0.000 0.997 164 G CA 0.085 45.216 45.100 0.053 0.000 0.708 164 G HN 0.256 nan 8.290 nan 0.000 0.520 165 Q N -0.035 119.799 119.800 0.056 0.000 3.122 165 Q HA 0.452 4.792 4.340 0.001 0.000 0.360 165 Q C 0.570 176.643 176.000 0.122 0.000 1.300 165 Q CA 0.596 56.485 55.803 0.143 0.000 0.982 165 Q CB 0.252 29.121 28.738 0.218 0.000 1.534 165 Q HN 1.222 nan 8.270 nan 0.000 0.474 166 V N -3.631 116.301 119.914 0.031 0.000 3.188 166 V HA 0.680 4.801 4.120 0.001 0.000 0.305 166 V C -2.920 173.078 176.094 -0.160 0.000 1.232 166 V CA -3.181 59.109 62.300 -0.017 0.000 1.043 166 V CB 1.921 33.815 31.823 0.117 0.000 1.068 166 V HN -0.036 nan 8.190 nan 0.000 0.439 167 P HA 0.226 nan 4.420 nan 0.000 0.262 167 P C -0.840 176.524 177.300 0.107 0.000 1.182 167 P CA 1.161 64.006 63.100 -0.425 0.000 0.761 167 P CB -0.321 31.040 31.700 -0.564 0.000 0.795 168 Y N 0.863 121.144 120.300 -0.031 0.000 4.943 168 Y HA -0.263 4.287 4.550 0.001 0.000 0.258 168 Y C 1.479 177.533 175.900 0.256 0.000 0.930 168 Y CA 1.176 59.357 58.100 0.135 0.000 1.902 168 Y CB -2.137 36.347 38.460 0.040 0.000 1.386 168 Y HN 0.822 nan 8.280 nan 0.000 0.558 169 G N 0.148 109.106 108.800 0.262 0.000 2.569 169 G HA2 -0.293 3.668 3.960 0.001 0.000 0.259 169 G HA3 -0.293 3.668 3.960 0.001 0.000 0.259 169 G C 0.034 175.148 174.900 0.357 0.000 1.263 169 G CA -0.043 45.216 45.100 0.265 0.000 0.928 169 G HN 1.173 nan 8.290 nan 0.000 0.572 170 S N 0.017 115.881 115.700 0.273 0.000 2.509 170 S HA 0.193 4.663 4.470 0.001 0.000 0.287 170 S C 1.049 175.753 174.600 0.173 0.000 1.248 170 S CA 0.985 59.325 58.200 0.233 0.000 1.089 170 S CB -0.122 63.228 63.200 0.250 0.000 0.900 170 S HN 1.119 nan 8.310 nan 0.000 0.496 171 W N 6.578 127.587 121.300 -0.485 0.000 2.338 171 W HA -0.200 4.461 4.660 0.002 0.000 0.304 171 W C 0.912 177.181 176.519 -0.416 0.000 1.212 171 W CA 1.501 58.257 57.345 -0.982 0.000 1.264 171 W CB -0.472 28.154 29.460 -1.389 0.000 1.142 171 W HN 0.967 nan 8.180 nan 0.000 0.512 172 Y N 0.897 121.252 120.300 0.092 0.000 2.128 172 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 172 Y C 2.483 178.310 175.900 -0.122 0.000 1.154 172 Y CA 2.163 60.236 58.100 -0.045 0.000 1.149 172 Y CB -1.196 37.287 38.460 0.039 0.000 0.976 172 Y HN -0.105 nan 8.280 nan 0.000 0.505 173 K N -0.942 119.544 120.400 0.144 0.000 2.097 173 K HA -0.190 4.131 4.320 0.001 0.000 0.205 173 K C 2.000 178.649 176.600 0.082 0.000 1.050 173 K CA 1.219 57.560 56.287 0.090 0.000 0.938 173 K CB -0.432 32.134 32.500 0.109 0.000 0.718 173 K HN 0.454 nan 8.250 nan 0.000 0.442 174 H N 1.237 120.328 119.070 0.036 0.000 2.270 174 H HA -0.114 4.443 4.556 0.002 0.000 0.299 174 H C 2.121 177.533 175.328 0.140 0.000 1.077 174 H CA 2.195 58.341 56.048 0.164 0.000 1.294 174 H CB 0.042 29.995 29.762 0.318 0.000 1.371 174 H HN 0.078 nan 8.280 nan 0.000 0.491 175 V N -0.622 119.331 119.914 0.065 0.000 2.515 175 V HA -0.122 3.999 4.120 0.001 0.000 0.250 175 V C 2.273 178.470 176.094 0.172 0.000 1.058 175 V CA 1.640 64.013 62.300 0.123 0.000 1.064 175 V CB -0.436 31.221 31.823 -0.278 0.000 0.675 175 V HN 0.158 nan 8.190 nan 0.000 0.461 176 K N 0.806 121.229 120.400 0.038 0.000 2.057 176 K HA -0.045 4.275 4.320 0.001 0.000 0.206 176 K C 2.502 179.164 176.600 0.104 0.000 1.050 176 K CA 1.619 57.953 56.287 0.078 0.000 0.935 176 K CB -0.288 32.223 32.500 0.018 0.000 0.715 176 K HN 0.528 nan 8.250 nan 0.000 0.439 177 S N 0.225 115.925 115.700 -0.001 0.000 2.368 177 S HA -0.124 4.346 4.470 0.001 0.000 0.224 177 S C 1.531 176.041 174.600 -0.151 0.000 1.029 177 S CA 0.997 59.118 58.200 -0.131 0.000 0.988 177 S CB -0.243 62.794 63.200 -0.271 0.000 0.838 177 S HN 0.398 nan 8.310 nan 0.000 0.462 178 W N 1.017 122.233 121.300 -0.140 0.000 2.425 178 W HA -0.001 4.660 4.660 0.001 0.000 0.277 178 W C 2.160 178.726 176.519 0.078 0.000 1.231 178 W CA 0.055 57.252 57.345 -0.245 0.000 1.248 178 W CB -0.203 28.599 29.460 -1.096 0.000 1.117 178 W HN 0.415 nan 8.180 nan 0.000 0.568 179 W N 1.639 123.039 121.300 0.166 0.000 2.358 179 W HA -0.206 4.455 4.660 0.001 0.000 0.303 179 W C 1.529 177.976 176.519 -0.121 0.000 1.208 179 W CA 1.463 58.697 57.345 -0.185 0.000 1.274 179 W CB -0.075 29.225 29.460 -0.267 0.000 1.138 179 W HN -0.137 nan 8.180 nan 0.000 0.515 180 E N 0.755 120.944 120.200 -0.019 0.000 2.077 180 E HA -0.196 4.155 4.350 0.001 0.000 0.193 180 E C 1.954 178.463 176.600 -0.151 0.000 0.989 180 E CA 1.249 57.560 56.400 -0.148 0.000 0.800 180 E CB -0.534 29.114 29.700 -0.088 0.000 0.746 180 E HN 0.209 nan 8.360 nan 0.000 0.452 181 K N 0.068 120.432 120.400 -0.060 0.000 2.147 181 K HA -0.048 4.273 4.320 0.001 0.000 0.205 181 K C 2.103 178.760 176.600 0.094 0.000 1.049 181 K CA 1.039 57.339 56.287 0.021 0.000 0.936 181 K CB -0.745 31.841 32.500 0.143 0.000 0.722 181 K HN 0.227 nan 8.250 nan 0.000 0.446 182 G N 1.621 110.476 108.800 0.091 0.000 2.535 182 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 182 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 182 G C 1.409 176.215 174.900 -0.157 0.000 1.122 182 G CA 0.344 45.476 45.100 0.054 0.000 0.769 182 G HN 0.328 nan 8.290 nan 0.000 0.549 183 K N 0.374 120.616 120.400 -0.264 0.000 2.283 183 K HA 0.010 4.330 4.320 0.001 0.000 0.202 183 K C 1.489 178.027 176.600 -0.104 0.000 1.048 183 K CA 0.311 56.443 56.287 -0.259 0.000 0.948 183 K CB 0.016 32.356 32.500 -0.266 0.000 0.742 183 K HN 0.269 nan 8.250 nan 0.000 0.458 184 S N 1.301 116.983 115.700 -0.030 0.000 2.565 184 S HA 0.109 4.579 4.470 0.001 0.000 0.276 184 S C -1.621 173.033 174.600 0.089 0.000 1.326 184 S CA -1.651 56.573 58.200 0.040 0.000 1.045 184 S CB 0.889 64.142 63.200 0.087 0.000 0.918 184 S HN -0.013 nan 8.310 nan 0.000 0.505 185 P HA -0.016 nan 4.420 nan 0.000 0.230 185 P C 0.942 178.415 177.300 0.287 0.000 1.158 185 P CA 0.453 63.649 63.100 0.160 0.000 0.769 185 P CB 0.170 31.941 31.700 0.119 0.000 0.807 186 R N 0.209 120.865 120.500 0.260 0.000 2.275 186 R HA 0.109 4.449 4.340 0.001 0.000 0.199 186 R C 0.176 176.738 176.300 0.435 0.000 0.989 186 R CA 0.551 56.848 56.100 0.328 0.000 1.016 186 R CB -0.408 30.040 30.300 0.245 0.000 0.918 186 R HN -0.020 nan 8.270 nan 0.000 0.473 187 V N 2.106 122.215 119.914 0.325 0.000 2.349 187 V HA 0.281 4.402 4.120 0.001 0.000 0.284 187 V C -0.933 175.195 176.094 0.058 0.000 1.014 187 V CA -1.116 61.336 62.300 0.254 0.000 0.826 187 V CB 1.331 33.359 31.823 0.341 0.000 1.009 187 V HN 0.016 nan 8.190 nan 0.000 0.431 188 L N 5.815 126.863 121.223 -0.291 0.000 2.325 188 L HA 0.445 4.786 4.340 0.001 0.000 0.284 188 L C -0.593 176.173 176.870 -0.173 0.000 1.089 188 L CA 0.266 54.817 54.840 -0.482 0.000 0.836 188 L CB 0.250 41.531 42.059 -1.296 0.000 1.184 188 L HN 0.542 nan 8.230 nan 0.000 0.444 189 F N 6.289 126.165 119.950 -0.123 0.000 2.390 189 F HA 0.518 5.046 4.527 0.001 0.000 0.361 189 F C -0.697 175.059 175.800 -0.073 0.000 1.124 189 F CA -0.368 57.616 58.000 -0.027 0.000 1.149 189 F CB 0.457 39.492 39.000 0.058 0.000 1.160 189 F HN 0.348 nan 8.300 nan 0.000 0.501 190 L N 5.447 126.459 121.223 -0.353 0.000 2.303 190 L HA 0.557 4.898 4.340 0.001 0.000 0.266 190 L C -1.211 175.416 176.870 -0.404 0.000 1.011 190 L CA -1.057 53.661 54.840 -0.204 0.000 0.818 190 L CB 1.950 43.883 42.059 -0.210 0.000 1.326 190 L HN 0.389 nan 8.230 nan 0.000 0.435 191 F N -0.569 119.364 119.950 -0.029 0.000 2.507 191 F HA 0.249 4.776 4.527 0.001 0.000 0.325 191 F C 0.604 176.438 175.800 0.057 0.000 1.116 191 F CA -0.548 57.474 58.000 0.036 0.000 0.930 191 F CB 1.304 40.346 39.000 0.070 0.000 1.146 191 F HN 0.334 nan 8.300 nan 0.000 0.447 192 Y N 1.671 122.081 120.300 0.183 0.000 2.151 192 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 192 Y C 1.876 177.906 175.900 0.217 0.000 1.166 192 Y CA 2.104 60.304 58.100 0.166 0.000 1.163 192 Y CB 0.118 38.718 38.460 0.234 0.000 0.974 192 Y HN 0.644 nan 8.280 nan 0.000 0.511 193 E N 0.255 120.733 120.200 0.463 0.000 2.204 193 E HA -0.181 4.169 4.350 0.001 0.000 0.195 193 E C 1.665 178.355 176.600 0.149 0.000 0.990 193 E CA 1.517 58.106 56.400 0.315 0.000 0.821 193 E CB -0.266 29.615 29.700 0.302 0.000 0.750 193 E HN 0.550 nan 8.360 nan 0.000 0.477 194 D N -0.513 119.966 120.400 0.132 0.000 2.149 194 D HA -0.065 4.576 4.640 0.001 0.000 0.201 194 D C 1.661 177.951 176.300 -0.017 0.000 0.972 194 D CA 0.521 54.557 54.000 0.059 0.000 0.835 194 D CB -0.081 40.778 40.800 0.098 0.000 0.966 194 D HN 0.096 nan 8.370 nan 0.000 0.476 195 L N 0.869 122.015 121.223 -0.130 0.000 2.083 195 L HA -0.118 4.222 4.340 0.001 0.000 0.209 195 L C 2.223 179.061 176.870 -0.054 0.000 1.083 195 L CA 1.314 55.965 54.840 -0.315 0.000 0.752 195 L CB -0.334 41.152 42.059 -0.954 0.000 0.899 195 L HN -0.122 nan 8.230 nan 0.000 0.433 196 K N -0.329 120.094 120.400 0.039 0.000 2.025 196 K HA -0.177 4.144 4.320 0.001 0.000 0.207 196 K C 2.059 178.720 176.600 0.102 0.000 1.049 196 K CA 1.361 57.738 56.287 0.150 0.000 0.933 196 K CB -0.203 32.365 32.500 0.114 0.000 0.714 196 K HN 0.468 nan 8.250 nan 0.000 0.438 197 E N 0.480 120.723 120.200 0.072 0.000 2.072 197 E HA -0.155 4.195 4.350 0.001 0.000 0.190 197 E C -0.202 176.427 176.600 0.048 0.000 0.982 197 E CA 1.064 57.498 56.400 0.057 0.000 0.803 197 E CB 0.308 30.037 29.700 0.049 0.000 0.755 197 E HN -0.011 nan 8.360 nan 0.000 0.453 198 D N -0.302 120.122 120.400 0.040 0.000 2.752 198 D HA 0.031 4.672 4.640 0.001 0.000 0.242 198 D C 0.256 176.570 176.300 0.022 0.000 1.295 198 D CA -0.287 53.734 54.000 0.035 0.000 0.846 198 D CB 0.246 41.063 40.800 0.029 0.000 1.454 198 D HN 0.167 nan 8.370 nan 0.000 0.535 199 I N 2.313 122.906 120.570 0.040 0.000 2.248 199 I HA -0.155 4.016 4.170 0.001 0.000 0.248 199 I C 2.204 178.326 176.117 0.008 0.000 1.107 199 I CA 1.637 62.949 61.300 0.020 0.000 1.373 199 I CB -0.088 37.979 38.000 0.112 0.000 1.055 199 I HN 0.342 nan 8.210 nan 0.000 0.418 200 R N 0.534 121.052 120.500 0.030 0.000 2.091 200 R HA -0.257 4.083 4.340 0.001 0.000 0.238 200 R C 2.477 178.782 176.300 0.009 0.000 1.136 200 R CA 2.058 58.172 56.100 0.024 0.000 0.959 200 R CB -0.370 29.950 30.300 0.032 0.000 0.856 200 R HN 0.390 nan 8.270 nan 0.000 0.437 201 K N 0.075 120.483 120.400 0.013 0.000 2.032 201 K HA -0.164 4.157 4.320 0.001 0.000 0.209 201 K C 1.770 178.373 176.600 0.006 0.000 1.048 201 K CA 1.767 58.064 56.287 0.018 0.000 0.927 201 K CB 0.084 32.599 32.500 0.026 0.000 0.712 201 K HN 0.162 nan 8.250 nan 0.000 0.441 202 E N 0.348 120.537 120.200 -0.019 0.000 2.107 202 E HA -0.116 4.235 4.350 0.001 0.000 0.191 202 E C 2.137 178.704 176.600 -0.055 0.000 0.982 202 E CA 0.790 57.163 56.400 -0.046 0.000 0.809 202 E CB -0.231 29.404 29.700 -0.107 0.000 0.756 202 E HN 0.148 nan 8.360 nan 0.000 0.459 203 V N 1.697 121.579 119.914 -0.053 0.000 2.295 203 V HA -0.219 3.901 4.120 0.001 0.000 0.246 203 V C 2.414 178.481 176.094 -0.044 0.000 1.049 203 V CA 1.360 63.635 62.300 -0.042 0.000 1.024 203 V CB -0.431 31.382 31.823 -0.017 0.000 0.648 203 V HN 0.193 nan 8.190 nan 0.000 0.447 204 I N -0.098 120.440 120.570 -0.054 0.000 2.286 204 I HA -0.269 3.902 4.170 0.001 0.000 0.248 204 I C 2.582 178.626 176.117 -0.121 0.000 1.115 204 I CA 1.766 62.989 61.300 -0.129 0.000 1.392 204 I CB -0.431 37.516 38.000 -0.088 0.000 1.065 204 I HN 0.304 nan 8.210 nan 0.000 0.418 205 K N 1.481 121.886 120.400 0.008 0.000 2.057 205 K HA -0.177 4.144 4.320 0.001 0.000 0.207 205 K C 2.188 178.859 176.600 0.120 0.000 1.049 205 K CA 1.385 57.731 56.287 0.099 0.000 0.931 205 K CB -0.049 32.495 32.500 0.073 0.000 0.714 205 K HN 0.261 nan 8.250 nan 0.000 0.440 206 L N 0.854 122.113 121.223 0.060 0.000 2.056 206 L HA -0.157 4.183 4.340 0.001 0.000 0.207 206 L C 2.377 179.332 176.870 0.141 0.000 1.078 206 L CA 0.965 55.871 54.840 0.111 0.000 0.749 206 L CB -0.248 41.834 42.059 0.040 0.000 0.901 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 I N -0.958 119.629 120.570 0.029 0.000 2.179 207 I HA -0.353 3.818 4.170 0.001 0.000 0.242 207 I C 2.368 178.509 176.117 0.039 0.000 1.088 207 I CA 1.554 62.846 61.300 -0.013 0.000 1.357 207 I CB -0.446 37.478 38.000 -0.127 0.000 1.051 207 I HN 0.309 nan 8.210 nan 0.000 0.409 208 H N -0.709 118.413 119.070 0.085 0.000 2.357 208 H HA -0.210 4.347 4.556 0.001 0.000 0.301 208 H C 2.050 177.438 175.328 0.100 0.000 1.082 208 H CA 1.555 57.648 56.048 0.076 0.000 1.342 208 H CB -0.052 29.759 29.762 0.082 0.000 1.389 208 H HN 0.242 nan 8.280 nan 0.000 0.511 209 F N 1.217 121.253 119.950 0.144 0.000 2.161 209 F HA -0.135 4.393 4.527 0.001 0.000 0.300 209 F C 1.463 177.305 175.800 0.070 0.000 1.089 209 F CA 1.173 59.228 58.000 0.093 0.000 1.282 209 F CB -0.186 38.859 39.000 0.075 0.000 1.010 209 F HN 0.022 nan 8.300 nan 0.000 0.485 210 L N 0.762 121.995 121.223 0.018 0.000 2.645 210 L HA 0.055 4.396 4.340 0.001 0.000 0.234 210 L C 0.256 177.058 176.870 -0.114 0.000 1.165 210 L CA 0.162 54.948 54.840 -0.090 0.000 0.944 210 L CB -0.717 41.377 42.059 0.058 0.000 1.149 210 L HN 0.055 nan 8.230 nan 0.000 0.446 211 E N -0.062 120.092 120.200 -0.077 0.000 2.360 211 E HA -0.229 4.122 4.350 0.001 0.000 0.238 211 E C 0.045 176.619 176.600 -0.043 0.000 1.186 211 E CA 0.664 57.033 56.400 -0.052 0.000 0.719 211 E CB -1.170 28.472 29.700 -0.097 0.000 1.236 211 E HN 0.370 nan 8.360 nan 0.000 0.386 212 R N 0.018 120.508 120.500 -0.017 0.000 2.720 212 R HA 0.575 4.916 4.340 0.001 0.000 0.272 212 R C 0.354 176.658 176.300 0.007 0.000 0.991 212 R CA 0.211 56.292 56.100 -0.033 0.000 1.010 212 R CB 0.764 31.032 30.300 -0.053 0.000 1.141 212 R HN 0.157 nan 8.270 nan 0.000 0.494 213 K N 3.483 123.879 120.400 -0.005 0.000 2.316 213 K HA 0.302 4.623 4.320 0.001 0.000 0.289 213 K C -2.159 174.437 176.600 -0.007 0.000 1.070 213 K CA -1.576 54.718 56.287 0.012 0.000 0.928 213 K CB -0.358 32.144 32.500 0.003 0.000 1.039 213 K HN 0.544 nan 8.250 nan 0.000 0.480 214 P HA 0.330 nan 4.420 nan 0.000 0.278 214 P C -0.608 176.683 177.300 -0.016 0.000 1.238 214 P CA -0.154 62.914 63.100 -0.053 0.000 0.794 214 P CB 1.208 32.827 31.700 -0.136 0.000 0.955 215 S N 0.475 116.165 115.700 -0.016 0.000 2.556 215 S HA 0.288 4.758 4.470 0.001 0.000 0.271 215 S C 0.752 175.352 174.600 -0.000 0.000 1.135 215 S CA -0.703 57.495 58.200 -0.003 0.000 0.858 215 S CB 1.784 64.983 63.200 -0.001 0.000 1.114 215 S HN 0.279 nan 8.310 nan 0.000 0.468 216 E N 1.479 121.682 120.200 0.006 0.000 2.110 216 E HA -0.173 4.178 4.350 0.001 0.000 0.193 216 E C 1.663 178.271 176.600 0.013 0.000 0.988 216 E CA 1.581 57.988 56.400 0.010 0.000 0.804 216 E CB -0.262 29.445 29.700 0.012 0.000 0.745 216 E HN 0.911 nan 8.360 nan 0.000 0.458 217 E N 0.453 120.659 120.200 0.010 0.000 2.051 217 E HA -0.200 4.150 4.350 0.001 0.000 0.192 217 E C 2.188 178.799 176.600 0.018 0.000 0.991 217 E CA 0.853 57.260 56.400 0.011 0.000 0.799 217 E CB -0.078 29.625 29.700 0.006 0.000 0.748 217 E HN 0.095 nan 8.360 nan 0.000 0.449 218 L N 0.687 121.917 121.223 0.012 0.000 1.994 218 L HA -0.163 4.178 4.340 0.001 0.000 0.208 218 L C 2.356 179.243 176.870 0.029 0.000 1.071 218 L CA 1.500 56.350 54.840 0.016 0.000 0.745 218 L CB -0.674 41.386 42.059 0.002 0.000 0.892 218 L HN 0.065 nan 8.230 nan 0.000 0.431 219 V N 0.131 120.058 119.914 0.021 0.000 2.287 219 V HA -0.311 3.810 4.120 0.001 0.000 0.248 219 V C 2.356 178.484 176.094 0.056 0.000 1.053 219 V CA 2.002 64.320 62.300 0.029 0.000 1.027 219 V CB -0.906 30.925 31.823 0.014 0.000 0.646 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 D N -0.046 120.385 120.400 0.052 0.000 2.104 220 D HA -0.175 4.466 4.640 0.001 0.000 0.194 220 D C 2.400 178.766 176.300 0.109 0.000 0.994 220 D CA 1.436 55.477 54.000 0.068 0.000 0.830 220 D CB -0.291 40.534 40.800 0.042 0.000 0.959 220 D HN 0.410 nan 8.370 nan 0.000 0.452 221 R N 0.206 120.763 120.500 0.096 0.000 2.081 221 R HA -0.054 4.287 4.340 0.001 0.000 0.235 221 R C 2.648 179.058 176.300 0.184 0.000 1.131 221 R CA 0.738 56.918 56.100 0.133 0.000 0.960 221 R CB -0.316 30.029 30.300 0.074 0.000 0.856 221 R HN 0.253 nan 8.270 nan 0.000 0.436 222 I N 0.680 121.336 120.570 0.144 0.000 2.179 222 I HA -0.293 3.878 4.170 0.001 0.000 0.242 222 I C 2.331 178.562 176.117 0.189 0.000 1.088 222 I CA 1.412 62.813 61.300 0.169 0.000 1.357 222 I CB -0.287 37.783 38.000 0.116 0.000 1.051 222 I HN 0.132 nan 8.210 nan 0.000 0.409 223 I N 0.120 120.787 120.570 0.161 0.000 2.208 223 I HA -0.356 3.815 4.170 0.001 0.000 0.245 223 I C 2.698 178.924 176.117 0.181 0.000 1.097 223 I CA 1.701 63.100 61.300 0.165 0.000 1.363 223 I CB -0.581 37.499 38.000 0.134 0.000 1.051 223 I HN 0.342 nan 8.210 nan 0.000 0.413 224 H N 0.019 119.159 119.070 0.117 0.000 2.333 224 H HA -0.236 4.321 4.556 0.001 0.000 0.302 224 H C 2.341 177.744 175.328 0.124 0.000 1.075 224 H CA 2.157 58.268 56.048 0.105 0.000 1.348 224 H CB -0.226 29.590 29.762 0.091 0.000 1.393 224 H HN 0.326 nan 8.280 nan 0.000 0.509 225 H N -0.470 118.556 119.070 -0.074 0.000 2.423 225 H HA -0.034 4.523 4.556 0.002 0.000 0.297 225 H C 1.547 176.840 175.328 -0.058 0.000 1.075 225 H CA 1.948 57.930 56.048 -0.110 0.000 1.342 225 H CB -0.173 29.608 29.762 0.032 0.000 1.395 225 H HN 0.495 nan 8.280 nan 0.000 0.530 226 T N -1.435 113.119 114.554 -0.000 0.000 3.206 226 T HA 0.154 4.505 4.350 0.001 0.000 0.253 226 T C 0.617 175.336 174.700 0.032 0.000 1.042 226 T CA 0.007 62.136 62.100 0.048 0.000 0.931 226 T CB -0.583 68.475 68.868 0.318 0.000 1.029 226 T HN 0.364 nan 8.240 nan 0.000 0.564 227 S N 0.354 116.010 115.700 -0.073 0.000 2.593 227 S HA 0.329 4.800 4.470 0.001 0.000 0.269 227 S C 0.827 175.321 174.600 -0.177 0.000 1.334 227 S CA -0.843 57.307 58.200 -0.084 0.000 1.015 227 S CB 0.371 63.535 63.200 -0.059 0.000 0.912 227 S HN 0.219 nan 8.310 nan 0.000 0.541 228 F N 2.589 122.342 119.950 -0.327 0.000 2.065 228 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 228 F C 3.044 178.730 175.800 -0.190 0.000 1.112 228 F CA 2.912 60.727 58.000 -0.309 0.000 1.212 228 F CB -1.321 37.511 39.000 -0.281 0.000 0.975 228 F HN 0.794 nan 8.300 nan 0.000 0.476 229 Q N 0.555 120.271 119.800 -0.142 0.000 2.061 229 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 229 Q C 2.052 177.902 176.000 -0.250 0.000 0.984 229 Q CA 1.891 57.577 55.803 -0.195 0.000 0.846 229 Q CB -1.139 27.573 28.738 -0.043 0.000 0.902 229 Q HN 0.603 nan 8.270 nan 0.000 0.421 230 E N 0.001 120.060 120.200 -0.235 0.000 2.031 230 E HA -0.100 4.250 4.350 0.001 0.000 0.193 230 E C 2.120 178.548 176.600 -0.287 0.000 0.994 230 E CA 1.543 57.790 56.400 -0.255 0.000 0.800 230 E CB -0.265 29.235 29.700 -0.333 0.000 0.752 230 E HN 0.744 nan 8.360 nan 0.000 0.447 231 M N 0.423 119.824 119.600 -0.333 0.000 2.296 231 M HA -0.119 4.362 4.480 0.001 0.000 0.265 231 M C 2.319 178.444 176.300 -0.292 0.000 1.064 231 M CA 1.049 56.168 55.300 -0.302 0.000 1.109 231 M CB -0.169 32.273 32.600 -0.264 0.000 1.396 231 M HN -0.061 nan 8.290 nan 0.000 0.430 232 K N 0.752 120.894 120.400 -0.430 0.000 2.217 232 K HA -0.094 4.227 4.320 0.001 0.000 0.202 232 K C 0.971 177.434 176.600 -0.228 0.000 1.051 232 K CA 1.235 57.270 56.287 -0.419 0.000 0.952 232 K CB 0.038 32.116 32.500 -0.702 0.000 0.736 232 K HN 0.469 nan 8.250 nan 0.000 0.453 233 N N 0.312 118.893 118.700 -0.199 0.000 2.325 233 N HA -0.053 4.688 4.740 0.001 0.000 0.182 233 N C -0.215 175.236 175.510 -0.099 0.000 1.088 233 N CA -0.305 52.671 53.050 -0.123 0.000 0.879 233 N CB 0.210 38.635 38.487 -0.103 0.000 0.983 233 N HN 0.043 nan 8.380 nan 0.000 0.471 234 N N 2.478 121.104 118.700 -0.123 0.000 2.401 234 N HA 0.076 4.816 4.740 0.001 0.000 0.255 234 N C -1.703 173.753 175.510 -0.090 0.000 1.110 234 N CA -2.090 50.900 53.050 -0.099 0.000 0.949 234 N CB 1.086 39.495 38.487 -0.130 0.000 1.110 234 N HN 0.062 nan 8.380 nan 0.000 0.490 235 P HA -0.108 nan 4.420 nan 0.000 0.225 235 P C 1.020 178.256 177.300 -0.106 0.000 1.148 235 P CA 0.738 63.797 63.100 -0.067 0.000 0.779 235 P CB 0.445 32.115 31.700 -0.049 0.000 0.780 236 S N -0.376 115.249 115.700 -0.125 0.000 2.461 236 S HA -0.043 4.428 4.470 0.001 0.000 0.228 236 S C 1.679 176.137 174.600 -0.238 0.000 1.005 236 S CA 1.749 59.835 58.200 -0.189 0.000 0.942 236 S CB -0.733 62.375 63.200 -0.153 0.000 0.776 236 S HN 0.369 nan 8.310 nan 0.000 0.514 237 T N -1.259 113.187 114.554 -0.181 0.000 3.003 237 T HA 0.175 4.526 4.350 0.001 0.000 0.261 237 T C 0.952 175.583 174.700 -0.115 0.000 1.003 237 T CA 0.163 62.159 62.100 -0.174 0.000 0.917 237 T CB -0.690 68.106 68.868 -0.121 0.000 1.084 237 T HN 0.642 nan 8.240 nan 0.000 0.522 238 N N -0.153 118.498 118.700 -0.081 0.000 2.322 238 N HA 0.018 4.759 4.740 0.001 0.000 0.194 238 N C -0.216 175.367 175.510 0.122 0.000 1.126 238 N CA -0.548 52.516 53.050 0.023 0.000 0.845 238 N CB -0.400 38.083 38.487 -0.006 0.000 0.976 238 N HN 0.214 nan 8.380 nan 0.000 0.475 239 Y N 0.191 120.416 120.300 -0.125 0.000 4.538 239 Y HA -0.290 4.260 4.550 -0.000 0.000 0.225 239 Y C 1.855 177.758 175.900 0.006 0.000 1.074 239 Y CA 1.132 59.190 58.100 -0.070 0.000 1.942 239 Y CB -2.667 35.620 38.460 -0.288 0.000 1.618 239 Y HN 0.463 nan 8.280 nan 0.000 0.642 240 T N -5.177 109.441 114.554 0.106 0.000 2.962 240 T HA -0.161 4.190 4.350 0.001 0.000 0.270 240 T C 1.764 176.506 174.700 0.069 0.000 1.088 240 T CA 1.334 63.482 62.100 0.080 0.000 1.127 240 T CB -0.505 68.388 68.868 0.043 0.000 0.883 240 T HN 0.601 nan 8.240 nan 0.000 0.493 241 T N 0.631 115.232 114.554 0.079 0.000 3.007 241 T HA 0.166 4.517 4.350 0.001 0.000 0.270 241 T C 0.806 175.565 174.700 0.099 0.000 1.107 241 T CA 0.135 62.285 62.100 0.082 0.000 1.118 241 T CB -0.790 68.134 68.868 0.094 0.000 0.889 241 T HN 0.413 nan 8.240 nan 0.000 0.506 242 L N 3.387 124.671 121.223 0.101 0.000 2.367 242 L HA 0.336 4.676 4.340 0.001 0.000 0.275 242 L C -1.828 175.069 176.870 0.045 0.000 1.129 242 L CA -2.306 52.570 54.840 0.060 0.000 0.839 242 L CB 0.284 42.357 42.059 0.024 0.000 1.133 242 L HN 0.077 nan 8.230 nan 0.000 0.453 243 P HA 0.022 nan 4.420 nan 0.000 0.269 243 P C -0.348 176.961 177.300 0.015 0.000 1.215 243 P CA -0.360 62.754 63.100 0.022 0.000 0.780 243 P CB 0.948 32.658 31.700 0.017 0.000 0.898 244 D N 1.484 121.892 120.400 0.012 0.000 2.190 244 D HA -0.188 4.453 4.640 0.001 0.000 0.200 244 D C 2.221 178.517 176.300 -0.006 0.000 0.992 244 D CA 2.249 56.252 54.000 0.005 0.000 0.854 244 D CB -0.745 40.058 40.800 0.005 0.000 0.936 244 D HN 0.656 nan 8.370 nan 0.000 0.462 245 E N 0.582 120.779 120.200 -0.005 0.000 2.118 245 E HA -0.141 4.210 4.350 0.001 0.000 0.195 245 E C 2.168 178.756 176.600 -0.020 0.000 0.992 245 E CA 1.093 57.486 56.400 -0.012 0.000 0.804 245 E CB -0.715 28.981 29.700 -0.007 0.000 0.741 245 E HN 0.379 nan 8.360 nan 0.000 0.458 246 I N -1.934 118.627 120.570 -0.015 0.000 2.339 246 I HA 0.149 4.320 4.170 0.001 0.000 0.245 246 I C 1.714 177.808 176.117 -0.038 0.000 1.096 246 I CA 0.831 62.117 61.300 -0.023 0.000 1.408 246 I CB 0.382 38.374 38.000 -0.015 0.000 1.092 246 I HN 0.225 nan 8.210 nan 0.000 0.423 247 M N 1.231 120.819 119.600 -0.020 0.000 2.073 247 M HA 0.235 4.715 4.480 0.001 0.000 0.261 247 M C -0.752 175.546 176.300 -0.002 0.000 0.928 247 M CA -0.363 54.923 55.300 -0.023 0.000 1.006 247 M CB 0.886 33.504 32.600 0.030 0.000 1.893 247 M HN -0.065 nan 8.290 nan 0.000 0.440 248 N N 3.208 121.893 118.700 -0.025 0.000 2.671 248 N HA 0.085 4.825 4.740 0.001 0.000 0.274 248 N C 0.202 175.715 175.510 0.006 0.000 1.188 248 N CA 0.389 53.434 53.050 -0.009 0.000 1.065 248 N CB 0.502 38.976 38.487 -0.022 0.000 1.415 248 N HN 0.719 nan 8.380 nan 0.000 0.511 249 Q N 1.124 120.943 119.800 0.033 0.000 2.515 249 Q HA -0.056 4.285 4.340 0.001 0.000 0.212 249 Q C 1.660 177.681 176.000 0.037 0.000 0.970 249 Q CA 0.623 56.457 55.803 0.051 0.000 0.941 249 Q CB 0.087 28.875 28.738 0.083 0.000 0.998 249 Q HN 0.616 nan 8.270 nan 0.000 0.518 250 K N 0.750 121.165 120.400 0.024 0.000 2.243 250 K HA 0.010 4.330 4.320 0.001 0.000 0.201 250 K C 1.638 178.250 176.600 0.020 0.000 1.051 250 K CA 0.516 56.815 56.287 0.019 0.000 0.970 250 K CB -0.404 32.105 32.500 0.014 0.000 0.755 250 K HN 0.176 nan 8.250 nan 0.000 0.465 251 L N -0.730 120.506 121.223 0.020 0.000 2.095 251 L HA 0.129 4.469 4.340 0.001 0.000 0.204 251 L C 1.101 178.001 176.870 0.050 0.000 1.080 251 L CA 0.750 55.607 54.840 0.029 0.000 0.759 251 L CB 0.390 42.456 42.059 0.012 0.000 0.914 251 L HN 0.307 nan 8.230 nan 0.000 0.439 252 S N -0.687 115.040 115.700 0.045 0.000 2.590 252 S HA 0.328 4.799 4.470 0.001 0.000 0.286 252 S C -2.774 171.854 174.600 0.046 0.000 1.147 252 S CA -1.077 57.148 58.200 0.042 0.000 0.963 252 S CB 1.515 64.782 63.200 0.111 0.000 1.124 252 S HN -0.177 nan 8.310 nan 0.000 0.458 253 P HA 0.205 nan 4.420 nan 0.000 0.272 253 P C 0.611 177.994 177.300 0.138 0.000 1.223 253 P CA -0.446 62.712 63.100 0.096 0.000 0.784 253 P CB 0.434 32.180 31.700 0.077 0.000 0.923 254 F N 1.708 121.702 119.950 0.072 0.000 2.102 254 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 254 F C 1.424 177.284 175.800 0.101 0.000 1.105 254 F CA 1.361 59.417 58.000 0.093 0.000 1.239 254 F CB 0.055 39.105 39.000 0.082 0.000 0.991 254 F HN 0.080 nan 8.300 nan 0.000 0.474 255 M N 1.680 121.481 119.600 0.335 0.000 2.974 255 M HA 0.132 4.613 4.480 0.001 0.000 0.301 255 M C 1.141 177.626 176.300 0.308 0.000 1.409 255 M CA 0.352 55.800 55.300 0.246 0.000 1.515 255 M CB -0.020 32.491 32.600 -0.147 0.000 1.163 255 M HN 0.259 nan 8.290 nan 0.000 0.520 256 R N 2.052 122.715 120.500 0.272 0.000 2.052 256 R HA -0.008 4.332 4.340 0.001 0.000 0.224 256 R C 1.343 177.734 176.300 0.152 0.000 1.165 256 R CA 1.517 57.694 56.100 0.128 0.000 0.939 256 R CB 0.531 30.794 30.300 -0.062 0.000 0.834 256 R HN 0.488 nan 8.270 nan 0.000 0.435 257 K N -2.803 117.553 120.400 -0.073 0.000 2.556 257 K HA 0.183 4.503 4.320 0.001 0.000 0.201 257 K C 0.274 176.232 176.600 -1.069 0.000 1.423 257 K CA 0.597 56.647 56.287 -0.395 0.000 1.010 257 K CB 1.369 33.719 32.500 -0.250 0.000 1.409 257 K HN 0.430 nan 8.250 nan 0.000 0.538 258 G N 3.499 111.862 108.800 -0.729 0.000 2.273 258 G HA2 -0.243 3.718 3.960 0.001 0.000 0.280 258 G HA3 -0.243 3.718 3.960 0.001 0.000 0.280 258 G C 0.058 174.734 174.900 -0.374 0.000 1.047 258 G CA 0.959 45.662 45.100 -0.662 0.000 0.869 258 G HN 0.428 nan 8.290 nan 0.000 0.502 259 I N -4.114 116.352 120.570 -0.174 0.000 3.170 259 I HA 0.920 5.090 4.170 0.001 0.000 0.312 259 I C -0.031 176.159 176.117 0.122 0.000 1.085 259 I CA -1.292 59.983 61.300 -0.042 0.000 0.999 259 I CB 2.107 40.038 38.000 -0.114 0.000 1.233 259 I HN -0.051 nan 8.210 nan 0.000 0.467 260 T N 1.488 116.127 114.554 0.142 0.000 2.797 260 T HA 0.616 4.967 4.350 0.001 0.000 0.279 260 T C 0.483 175.236 174.700 0.087 0.000 0.991 260 T CA 0.341 62.553 62.100 0.186 0.000 0.979 260 T CB 1.262 70.283 68.868 0.256 0.000 0.943 260 T HN 1.297 nan 8.240 nan 0.000 0.444 261 G N 3.084 111.950 108.800 0.109 0.000 2.179 261 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 261 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 261 G C 0.683 175.410 174.900 -0.288 0.000 0.990 261 G CA 0.224 45.266 45.100 -0.097 0.000 0.646 261 G HN 0.726 nan 8.290 nan 0.000 0.517 262 D N 0.377 120.729 120.400 -0.080 0.000 2.309 262 D HA -0.061 4.579 4.640 0.001 0.000 0.212 262 D C 2.312 178.642 176.300 0.050 0.000 0.968 262 D CA 1.455 55.429 54.000 -0.043 0.000 0.882 262 D CB -0.309 40.499 40.800 0.013 0.000 0.918 262 D HN 0.734 nan 8.370 nan 0.000 0.503 263 W N 0.975 122.285 121.300 0.016 0.000 2.350 263 W HA -0.138 4.523 4.660 0.001 0.000 0.289 263 W C 1.206 177.790 176.519 0.108 0.000 1.215 263 W CA 0.433 57.824 57.345 0.076 0.000 1.236 263 W CB -0.804 28.526 29.460 -0.217 0.000 1.130 263 W HN -0.022 nan 8.180 nan 0.000 0.541 264 K N 0.691 120.576 120.400 -0.859 0.000 2.280 264 K HA -0.117 4.204 4.320 0.001 0.000 0.202 264 K C 1.393 177.805 176.600 -0.314 0.000 1.047 264 K CA 1.253 57.059 56.287 -0.803 0.000 0.942 264 K CB -0.257 31.646 32.500 -0.994 0.000 0.739 264 K HN 0.145 nan 8.250 nan 0.000 0.457 265 N N 0.039 118.596 118.700 -0.237 0.000 2.398 265 N HA -0.020 4.720 4.740 0.001 0.000 0.188 265 N C 0.683 175.868 175.510 -0.543 0.000 1.122 265 N CA 0.775 53.624 53.050 -0.334 0.000 0.866 265 N CB 0.349 38.618 38.487 -0.364 0.000 0.970 265 N HN 0.389 nan 8.380 nan 0.000 0.462 266 H N -1.582 117.396 119.070 -0.154 0.000 2.735 266 H HA 0.269 4.825 4.556 -0.000 0.000 0.250 266 H C -0.325 174.894 175.328 -0.182 0.000 0.948 266 H CA -0.308 55.511 56.048 -0.381 0.000 1.137 266 H CB 0.178 29.396 29.762 -0.907 0.000 1.440 266 H HN -0.054 nan 8.280 nan 0.000 0.444 267 F N 3.088 123.112 119.950 0.124 0.000 2.467 267 F HA 0.182 4.709 4.527 0.001 0.000 0.362 267 F C 1.189 177.064 175.800 0.126 0.000 1.090 267 F CA -0.628 57.522 58.000 0.249 0.000 1.202 267 F CB 0.586 39.775 39.000 0.313 0.000 1.113 267 F HN 0.024 nan 8.300 nan 0.000 0.541 268 T N -0.240 114.460 114.554 0.243 0.000 2.788 268 T HA 0.193 4.544 4.350 0.001 0.000 0.287 268 T C 1.276 176.091 174.700 0.192 0.000 1.007 268 T CA -0.897 61.293 62.100 0.149 0.000 1.005 268 T CB 0.995 69.917 68.868 0.090 0.000 1.012 268 T HN 0.317 nan 8.240 nan 0.000 0.530 269 V N 1.514 121.504 119.914 0.127 0.000 2.332 269 V HA -0.145 3.976 4.120 0.001 0.000 0.248 269 V C 3.041 179.213 176.094 0.129 0.000 1.055 269 V CA 2.290 64.664 62.300 0.123 0.000 1.038 269 V CB -1.686 30.182 31.823 0.075 0.000 0.651 269 V HN 1.077 nan 8.190 nan 0.000 0.450 270 A N -0.227 122.658 122.820 0.107 0.000 1.873 270 A HA -0.183 4.138 4.320 0.001 0.000 0.215 270 A C 2.160 179.823 177.584 0.131 0.000 1.186 270 A CA 2.033 54.128 52.037 0.096 0.000 0.616 270 A CB -0.607 18.432 19.000 0.066 0.000 0.823 270 A HN 0.440 nan 8.150 nan 0.000 0.442 271 L N 0.509 121.828 121.223 0.160 0.000 2.083 271 L HA -0.160 4.180 4.340 0.001 0.000 0.209 271 L C 2.028 179.117 176.870 0.365 0.000 1.083 271 L CA 2.486 57.451 54.840 0.207 0.000 0.752 271 L CB -0.797 41.345 42.059 0.139 0.000 0.899 271 L HN 0.516 nan 8.230 nan 0.000 0.433 272 N N -0.295 118.639 118.700 0.389 0.000 2.120 272 N HA -0.216 4.525 4.740 0.001 0.000 0.188 272 N C 1.791 177.409 175.510 0.181 0.000 1.024 272 N CA 1.772 54.986 53.050 0.275 0.000 0.852 272 N CB -0.060 38.568 38.487 0.234 0.000 1.003 272 N HN 0.490 nan 8.380 nan 0.000 0.424 273 E N 0.029 120.325 120.200 0.159 0.000 2.077 273 E HA -0.206 4.145 4.350 0.001 0.000 0.193 273 E C 1.806 178.484 176.600 0.131 0.000 0.989 273 E CA 0.920 57.391 56.400 0.117 0.000 0.800 273 E CB -0.066 29.689 29.700 0.092 0.000 0.746 273 E HN 0.384 nan 8.360 nan 0.000 0.452 274 K N 0.300 120.791 120.400 0.152 0.000 2.057 274 K HA -0.171 4.150 4.320 0.001 0.000 0.206 274 K C 2.007 178.715 176.600 0.179 0.000 1.050 274 K CA 1.034 57.402 56.287 0.134 0.000 0.935 274 K CB -0.170 32.395 32.500 0.109 0.000 0.715 274 K HN 0.035 nan 8.250 nan 0.000 0.439 275 F N 2.322 122.331 119.950 0.099 0.000 2.102 275 F HA -0.208 4.320 4.527 0.002 0.000 0.298 275 F C 1.695 177.568 175.800 0.121 0.000 1.105 275 F CA 1.777 59.850 58.000 0.122 0.000 1.239 275 F CB -0.172 38.914 39.000 0.143 0.000 0.991 275 F HN 0.121 nan 8.300 nan 0.000 0.474 276 D N 0.312 120.883 120.400 0.284 0.000 2.144 276 D HA -0.205 4.436 4.640 0.001 0.000 0.199 276 D C 2.195 178.569 176.300 0.124 0.000 0.984 276 D CA 1.250 55.343 54.000 0.156 0.000 0.834 276 D CB -0.384 40.451 40.800 0.058 0.000 0.955 276 D HN 0.328 nan 8.370 nan 0.000 0.465 277 K N -0.071 120.388 120.400 0.099 0.000 2.026 277 K HA -0.189 4.131 4.320 0.001 0.000 0.208 277 K C 2.222 178.839 176.600 0.029 0.000 1.048 277 K CA 1.103 57.426 56.287 0.060 0.000 0.929 277 K CB -0.106 32.427 32.500 0.055 0.000 0.713 277 K HN 0.216 nan 8.250 nan 0.000 0.439 278 H N -0.563 118.456 119.070 -0.085 0.000 2.353 278 H HA -0.186 4.370 4.556 0.001 0.000 0.300 278 H C 1.900 177.089 175.328 -0.232 0.000 1.090 278 H CA 1.891 57.825 56.048 -0.190 0.000 1.327 278 H CB -0.212 29.392 29.762 -0.264 0.000 1.383 278 H HN 0.327 nan 8.280 nan 0.000 0.508 279 Y N 1.571 121.718 120.300 -0.256 0.000 2.128 279 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 279 Y C 2.905 178.726 175.900 -0.133 0.000 1.154 279 Y CA 3.068 61.060 58.100 -0.180 0.000 1.149 279 Y CB -0.626 37.803 38.460 -0.052 0.000 0.976 279 Y HN 0.476 nan 8.280 nan 0.000 0.505 280 E N 0.220 120.460 120.200 0.067 0.000 2.058 280 E HA -0.256 4.095 4.350 0.001 0.000 0.194 280 E C 1.872 178.398 176.600 -0.123 0.000 0.997 280 E CA 1.741 58.150 56.400 0.015 0.000 0.801 280 E CB -0.836 28.889 29.700 0.042 0.000 0.746 280 E HN 0.598 nan 8.360 nan 0.000 0.450 281 Q N -0.489 119.194 119.800 -0.195 0.000 2.170 281 Q HA -0.153 4.187 4.340 0.001 0.000 0.203 281 Q C 2.246 178.065 176.000 -0.302 0.000 0.976 281 Q CA 1.491 57.155 55.803 -0.232 0.000 0.858 281 Q CB 0.035 28.615 28.738 -0.264 0.000 0.907 281 Q HN 0.603 nan 8.270 nan 0.000 0.433 282 Q N -1.205 118.325 119.800 -0.450 0.000 2.212 282 Q HA 0.096 4.437 4.340 0.001 0.000 0.199 282 Q C 1.661 177.496 176.000 -0.275 0.000 0.950 282 Q CA 0.704 56.240 55.803 -0.445 0.000 0.863 282 Q CB 0.351 28.635 28.738 -0.757 0.000 0.944 282 Q HN 0.364 nan 8.270 nan 0.000 0.465 283 M N -0.027 119.394 119.600 -0.298 0.000 2.304 283 M HA 0.088 4.569 4.480 0.001 0.000 0.281 283 M C 1.644 177.890 176.300 -0.091 0.000 1.014 283 M CA 0.407 55.584 55.300 -0.206 0.000 1.054 283 M CB -0.087 32.293 32.600 -0.367 0.000 1.551 283 M HN 0.100 nan 8.290 nan 0.000 0.548 284 K N 0.768 121.126 120.400 -0.071 0.000 2.281 284 K HA -0.144 4.176 4.320 0.001 0.000 0.203 284 K C 0.961 177.552 176.600 -0.015 0.000 1.046 284 K CA 1.593 57.869 56.287 -0.019 0.000 0.938 284 K CB -0.147 32.343 32.500 -0.015 0.000 0.737 284 K HN 0.126 nan 8.250 nan 0.000 0.458 285 E N 0.972 121.153 120.200 -0.031 0.000 2.478 285 E HA 0.088 4.439 4.350 0.001 0.000 0.194 285 E C -0.073 176.527 176.600 0.001 0.000 1.045 285 E CA 0.022 56.414 56.400 -0.014 0.000 0.868 285 E CB 0.680 30.367 29.700 -0.022 0.000 0.885 285 E HN 0.258 nan 8.360 nan 0.000 0.505 286 S N -0.426 115.267 115.700 -0.013 0.000 2.585 286 S HA 0.147 4.617 4.470 0.001 0.000 0.277 286 S C 1.197 175.784 174.600 -0.022 0.000 1.241 286 S CA -0.232 57.960 58.200 -0.013 0.000 1.041 286 S CB 0.962 64.117 63.200 -0.075 0.000 0.987 286 S HN 0.269 nan 8.310 nan 0.000 0.512 287 T N 2.532 117.115 114.554 0.047 0.000 3.113 287 T HA 0.114 4.464 4.350 0.001 0.000 0.256 287 T C 0.628 175.219 174.700 -0.180 0.000 1.131 287 T CA -0.156 61.996 62.100 0.086 0.000 1.074 287 T CB -0.360 68.691 68.868 0.306 0.000 0.944 287 T HN 0.397 nan 8.240 nan 0.000 0.516 288 L N 2.489 123.271 121.223 -0.734 0.000 2.462 288 L HA 0.391 4.731 4.340 0.001 0.000 0.272 288 L C -0.566 176.054 176.870 -0.418 0.000 1.166 288 L CA 0.170 54.213 54.840 -1.329 0.000 0.880 288 L CB 0.016 41.253 42.059 -1.371 0.000 1.142 288 L HN -0.043 nan 8.230 nan 0.000 0.473 289 K N 5.492 125.696 120.400 -0.328 0.000 2.397 289 K HA 0.418 4.738 4.320 0.001 0.000 0.253 289 K C -0.741 175.804 176.600 -0.092 0.000 0.932 289 K CA -0.343 55.918 56.287 -0.044 0.000 0.795 289 K CB 1.648 34.118 32.500 -0.051 0.000 1.159 289 K HN 0.401 nan 8.250 nan 0.000 0.424 290 F N 1.344 121.346 119.950 0.086 0.000 2.561 290 F HA 0.548 5.076 4.527 0.001 0.000 0.312 290 F C 0.404 176.204 175.800 -0.001 0.000 1.105 290 F CA -0.515 57.546 58.000 0.103 0.000 1.092 290 F CB 0.809 39.966 39.000 0.261 0.000 1.893 290 F HN 0.150 nan 8.300 nan 0.000 0.555 291 R N -0.245 120.452 120.500 0.328 0.000 2.678 291 R HA 0.311 4.652 4.340 0.001 0.000 0.267 291 R C -1.320 175.092 176.300 0.186 0.000 1.173 291 R CA -0.500 55.700 56.100 0.168 0.000 1.061 291 R CB 1.590 31.948 30.300 0.097 0.000 1.262 291 R HN 0.721 nan 8.270 nan 0.000 0.427 292 T N 0.000 114.618 114.554 0.107 0.000 3.816 292 T HA 0.000 4.351 4.350 0.001 0.000 0.228 292 T CA 0.000 62.176 62.100 0.127 0.000 1.349 292 T CB 0.000 68.769 68.868 -0.164 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658