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 2yyu_1_B DATA FIRST_RESID 4 DATA SEQUENCE HTPFIVALDF PSKQEVERFL RPFAGTPLFV KVGMELYYQE GPAIVAFLKE DATA SEQUENCE QGHAVFLDLK LHDIPNTVKQ AMKGLARVGA DLVNVHAAGG RRMMEAAIEG DATA SEQUENCE LDAGTPSGRM RPRCIAVTQL TSTDERMLHE ELWISRPLVE TVAHYAALAK DATA SEQUENCE ESGLDGVVCS ANEAAFIKER CGASFLAVTP GIRFADDAAX XXXRVVTPRK DATA SEQUENCE ARALGSDYIV IGRSLTRAAD PLRTYARLQH EWN 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.305 175.328 -0.038 0.000 0.993 4 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 4 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 5 T N 1.465 116.026 114.554 0.011 0.000 2.909 5 T HA 0.321 4.671 4.350 0.001 0.000 0.299 5 T C -2.276 172.276 174.700 -0.246 0.000 1.073 5 T CA -1.757 60.226 62.100 -0.195 0.000 0.999 5 T CB 2.221 70.986 68.868 -0.172 0.000 1.098 5 T HN 0.167 nan 8.240 nan 0.000 0.477 6 P HA 0.205 nan 4.420 nan 0.000 0.240 6 P C -0.253 176.633 177.300 -0.691 0.000 1.190 6 P CA 0.039 62.522 63.100 -1.028 0.000 0.781 6 P CB 0.089 30.764 31.700 -1.709 0.000 0.931 7 F N 1.038 120.857 119.950 -0.218 0.000 2.404 7 F HA 0.409 4.937 4.527 0.001 0.000 0.345 7 F C 0.952 176.747 175.800 -0.008 0.000 1.110 7 F CA -1.525 56.401 58.000 -0.123 0.000 1.130 7 F CB 0.515 39.468 39.000 -0.080 0.000 1.129 7 F HN -0.291 nan 8.300 nan 0.000 0.500 8 I N 3.702 124.315 120.570 0.071 0.000 2.389 8 I HA 0.337 4.507 4.170 0.001 0.000 0.288 8 I C -0.932 175.147 176.117 -0.064 0.000 0.999 8 I CA -0.925 60.282 61.300 -0.155 0.000 1.129 8 I CB 1.778 39.558 38.000 -0.367 0.000 1.288 8 I HN 0.202 nan 8.210 nan 0.000 0.444 9 V N 5.904 125.788 119.914 -0.051 0.000 2.364 9 V HA 0.384 4.504 4.120 0.001 0.000 0.272 9 V C 0.703 176.725 176.094 -0.120 0.000 1.036 9 V CA -0.620 61.643 62.300 -0.061 0.000 0.880 9 V CB 1.257 33.061 31.823 -0.032 0.000 0.991 9 V HN 0.825 nan 8.190 nan 0.000 0.460 10 A N 6.565 129.285 122.820 -0.166 0.000 2.395 10 A HA 0.518 4.839 4.320 0.001 0.000 0.286 10 A C 0.140 177.570 177.584 -0.257 0.000 1.193 10 A CA -0.276 51.633 52.037 -0.213 0.000 0.852 10 A CB -0.225 18.638 19.000 -0.229 0.000 1.118 10 A HN 0.876 nan 8.150 nan 0.000 0.524 11 L N 3.495 124.617 121.223 -0.169 0.000 2.423 11 L HA 0.138 4.478 4.340 0.001 0.000 0.249 11 L C -0.385 176.346 176.870 -0.232 0.000 1.276 11 L CA -0.311 54.499 54.840 -0.050 0.000 1.199 11 L CB -0.185 41.963 42.059 0.148 0.000 1.407 11 L HN 0.558 nan 8.230 nan 0.000 0.410 12 D N 2.698 122.711 120.400 -0.646 0.000 2.688 12 D HA 0.242 4.882 4.640 0.001 0.000 0.228 12 D C -0.332 175.491 176.300 -0.795 0.000 1.116 12 D CA 0.482 54.125 54.000 -0.596 0.000 1.023 12 D CB -0.096 40.398 40.800 -0.510 0.000 1.100 12 D HN 0.108 nan 8.370 nan 0.000 0.487 13 F N 0.382 120.280 119.950 -0.087 0.000 2.577 13 F HA 0.327 4.855 4.527 0.001 0.000 0.318 13 F C -1.502 174.275 175.800 -0.039 0.000 1.065 13 F CA -2.092 55.874 58.000 -0.055 0.000 0.929 13 F CB 2.036 41.013 39.000 -0.037 0.000 1.237 13 F HN -0.188 nan 8.300 nan 0.000 0.468 14 P HA 0.062 nan 4.420 nan 0.000 0.251 14 P C -0.370 176.972 177.300 0.069 0.000 1.223 14 P CA 0.448 63.597 63.100 0.080 0.000 0.796 14 P CB 0.692 32.425 31.700 0.056 0.000 1.068 15 S N -2.022 113.729 115.700 0.085 0.000 2.596 15 S HA 0.343 4.813 4.470 0.001 0.000 0.270 15 S C 0.834 175.436 174.600 0.004 0.000 1.155 15 S CA -0.799 57.418 58.200 0.028 0.000 0.827 15 S CB 2.185 65.387 63.200 0.004 0.000 1.130 15 S HN -0.187 nan 8.310 nan 0.000 0.467 16 K N 0.412 120.784 120.400 -0.046 0.000 2.063 16 K HA -0.209 4.112 4.320 0.001 0.000 0.208 16 K C 1.722 178.251 176.600 -0.117 0.000 1.048 16 K CA 2.101 58.325 56.287 -0.106 0.000 0.928 16 K CB -0.418 31.947 32.500 -0.225 0.000 0.713 16 K HN 0.627 nan 8.250 nan 0.000 0.442 17 Q N 0.944 120.682 119.800 -0.104 0.000 2.077 17 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 17 Q C 1.841 177.782 176.000 -0.099 0.000 0.989 17 Q CA 2.301 58.050 55.803 -0.089 0.000 0.853 17 Q CB -0.159 28.541 28.738 -0.063 0.000 0.907 17 Q HN 0.461 nan 8.270 nan 0.000 0.418 18 E N -0.520 119.606 120.200 -0.123 0.000 2.150 18 E HA -0.115 4.236 4.350 0.001 0.000 0.193 18 E C 1.945 178.255 176.600 -0.484 0.000 0.985 18 E CA 0.992 57.237 56.400 -0.258 0.000 0.814 18 E CB 0.018 29.603 29.700 -0.191 0.000 0.752 18 E HN 0.110 nan 8.360 nan 0.000 0.466 19 V N 1.440 121.172 119.914 -0.303 0.000 2.307 19 V HA -0.256 3.865 4.120 0.001 0.000 0.245 19 V C 2.066 178.159 176.094 -0.002 0.000 1.045 19 V CA 1.837 64.034 62.300 -0.172 0.000 1.024 19 V CB -0.388 31.476 31.823 0.068 0.000 0.651 19 V HN 0.238 nan 8.190 nan 0.000 0.449 20 E N -0.226 119.994 120.200 0.035 0.000 2.110 20 E HA -0.234 4.116 4.350 0.001 0.000 0.193 20 E C 2.479 179.103 176.600 0.041 0.000 0.988 20 E CA 1.185 57.651 56.400 0.109 0.000 0.804 20 E CB -0.148 29.596 29.700 0.074 0.000 0.745 20 E HN 0.532 nan 8.360 nan 0.000 0.458 21 R N -0.127 120.360 120.500 -0.022 0.000 2.081 21 R HA -0.144 4.197 4.340 0.001 0.000 0.235 21 R C 2.281 178.590 176.300 0.016 0.000 1.131 21 R CA 1.399 57.489 56.100 -0.016 0.000 0.960 21 R CB -0.384 29.891 30.300 -0.042 0.000 0.856 21 R HN 0.176 nan 8.270 nan 0.000 0.436 22 F N 1.393 121.255 119.950 -0.147 0.000 2.146 22 F HA -0.086 4.442 4.527 0.001 0.000 0.298 22 F C 1.697 177.565 175.800 0.114 0.000 1.096 22 F CA 1.360 59.329 58.000 -0.052 0.000 1.275 22 F CB -0.186 38.706 39.000 -0.181 0.000 1.008 22 F HN -0.109 nan 8.300 nan 0.000 0.480 23 L N 0.037 121.138 121.223 -0.203 0.000 2.395 23 L HA -0.076 4.264 4.340 0.001 0.000 0.218 23 L C 2.587 179.456 176.870 -0.002 0.000 1.130 23 L CA 0.686 55.425 54.840 -0.168 0.000 0.826 23 L CB -0.718 41.333 42.059 -0.012 0.000 0.941 23 L HN 0.146 nan 8.230 nan 0.000 0.451 24 R N 1.325 121.816 120.500 -0.015 0.000 2.133 24 R HA -0.205 4.135 4.340 0.001 0.000 0.245 24 R C -0.417 175.850 176.300 -0.055 0.000 1.137 24 R CA 2.373 58.467 56.100 -0.011 0.000 0.947 24 R CB -1.295 28.995 30.300 -0.017 0.000 0.865 24 R HN 0.272 nan 8.270 nan 0.000 0.437 25 P HA -0.117 nan 4.420 nan 0.000 0.230 25 P C 0.451 177.520 177.300 -0.385 0.000 1.158 25 P CA 1.114 64.051 63.100 -0.271 0.000 0.769 25 P CB -0.078 31.401 31.700 -0.368 0.000 0.807 26 F N 0.584 120.420 119.950 -0.190 0.000 2.773 26 F HA 0.294 4.822 4.527 0.001 0.000 0.304 26 F C 1.518 177.274 175.800 -0.074 0.000 1.129 26 F CA -0.515 57.387 58.000 -0.164 0.000 1.378 26 F CB -0.707 38.139 39.000 -0.256 0.000 1.095 26 F HN -0.144 nan 8.300 nan 0.000 0.565 27 A N 0.351 123.198 122.820 0.046 0.000 2.566 27 A HA 0.356 4.676 4.320 0.001 0.000 0.245 27 A C 1.613 179.203 177.584 0.011 0.000 1.056 27 A CA 0.961 53.012 52.037 0.023 0.000 0.757 27 A CB -0.753 18.243 19.000 -0.006 0.000 0.979 27 A HN 0.921 nan 8.150 nan 0.000 0.508 28 G N 1.955 110.755 108.800 -0.001 0.000 2.284 28 G HA2 -0.230 3.730 3.960 0.001 0.000 0.247 28 G HA3 -0.230 3.730 3.960 0.001 0.000 0.247 28 G C 0.510 175.428 174.900 0.030 0.000 1.012 28 G CA 0.589 45.688 45.100 -0.001 0.000 0.618 28 G HN 1.375 nan 8.290 nan 0.000 0.521 29 T N 4.903 119.500 114.554 0.072 0.000 3.281 29 T HA 0.519 4.869 4.350 0.001 0.000 0.359 29 T C -2.055 172.728 174.700 0.139 0.000 1.459 29 T CA -0.520 61.650 62.100 0.116 0.000 1.114 29 T CB 1.683 70.645 68.868 0.157 0.000 1.162 29 T HN 0.386 nan 8.240 nan 0.000 0.665 30 P HA 0.122 nan 4.420 nan 0.000 0.262 30 P C -0.544 176.874 177.300 0.196 0.000 1.182 30 P CA -0.029 63.131 63.100 0.099 0.000 0.761 30 P CB 0.946 32.663 31.700 0.029 0.000 0.795 31 L N 2.670 124.148 121.223 0.425 0.000 2.271 31 L HA 0.532 4.872 4.340 0.001 0.000 0.265 31 L C 0.094 177.099 176.870 0.225 0.000 1.013 31 L CA -1.078 53.845 54.840 0.139 0.000 0.820 31 L CB 1.137 43.078 42.059 -0.198 0.000 1.352 31 L HN 0.242 nan 8.230 nan 0.000 0.443 32 F N 2.809 122.767 119.950 0.013 0.000 2.325 32 F HA 0.512 5.040 4.527 0.001 0.000 0.369 32 F C -0.323 175.486 175.800 0.015 0.000 1.095 32 F CA -1.459 56.560 58.000 0.032 0.000 1.082 32 F CB 0.891 39.916 39.000 0.042 0.000 1.289 32 F HN 0.061 nan 8.300 nan 0.000 0.462 33 V N 3.415 123.503 119.914 0.290 0.000 2.732 33 V HA 0.605 4.725 4.120 0.001 0.000 0.310 33 V C -0.708 175.405 176.094 0.032 0.000 1.053 33 V CA -1.021 61.313 62.300 0.057 0.000 0.957 33 V CB 1.786 33.606 31.823 -0.005 0.000 1.018 33 V HN 0.709 nan 8.190 nan 0.000 0.452 34 K N 2.738 123.087 120.400 -0.085 0.000 2.265 34 K HA 0.679 4.999 4.320 0.001 0.000 0.267 34 K C -1.455 175.021 176.600 -0.207 0.000 0.994 34 K CA -0.638 55.525 56.287 -0.207 0.000 0.860 34 K CB 1.844 34.151 32.500 -0.321 0.000 1.099 34 K HN 0.720 nan 8.250 nan 0.000 0.448 35 V N 4.268 124.051 119.914 -0.219 0.000 2.333 35 V HA 0.349 4.470 4.120 0.001 0.000 0.274 35 V C 0.787 176.725 176.094 -0.261 0.000 1.028 35 V CA -0.607 61.607 62.300 -0.144 0.000 0.851 35 V CB 0.954 32.766 31.823 -0.018 0.000 1.000 35 V HN 0.968 nan 8.190 nan 0.000 0.456 36 G N 3.291 111.944 108.800 -0.245 0.000 2.525 36 G HA2 0.416 4.376 3.960 0.001 0.000 0.287 36 G HA3 0.416 4.376 3.960 0.001 0.000 0.287 36 G C 0.840 175.557 174.900 -0.305 0.000 1.350 36 G CA -0.685 44.238 45.100 -0.296 0.000 1.039 36 G HN 0.564 nan 8.290 nan 0.000 0.513 37 M N -0.858 118.503 119.600 -0.398 0.000 2.086 37 M HA -0.062 4.419 4.480 0.001 0.000 0.261 37 M C 2.365 178.359 176.300 -0.510 0.000 1.067 37 M CA 1.836 56.696 55.300 -0.733 0.000 1.116 37 M CB -0.394 31.850 32.600 -0.593 0.000 1.348 37 M HN 0.832 nan 8.290 nan 0.000 0.407 38 E N 0.955 121.011 120.200 -0.240 0.000 2.065 38 E HA -0.282 4.068 4.350 0.001 0.000 0.201 38 E C 1.953 178.523 176.600 -0.049 0.000 1.016 38 E CA 1.763 58.102 56.400 -0.102 0.000 0.818 38 E CB -0.151 29.495 29.700 -0.090 0.000 0.749 38 E HN 0.346 nan 8.360 nan 0.000 0.453 39 L N -0.064 121.131 121.223 -0.048 0.000 2.044 39 L HA -0.116 4.224 4.340 0.001 0.000 0.205 39 L C 2.299 179.205 176.870 0.060 0.000 1.075 39 L CA 1.839 56.694 54.840 0.026 0.000 0.747 39 L CB -0.969 41.121 42.059 0.052 0.000 0.903 39 L HN 0.270 nan 8.230 nan 0.000 0.435 40 Y N -1.205 119.042 120.300 -0.088 0.000 2.242 40 Y HA -0.261 4.289 4.550 0.001 0.000 0.291 40 Y C 2.075 178.070 175.900 0.158 0.000 1.137 40 Y CA 1.702 59.799 58.100 -0.005 0.000 1.181 40 Y CB -0.226 38.199 38.460 -0.059 0.000 0.989 40 Y HN 0.275 nan 8.280 nan 0.000 0.527 41 Y N -0.061 120.281 120.300 0.070 0.000 2.571 41 Y HA -0.074 4.477 4.550 0.001 0.000 0.294 41 Y C 1.894 177.763 175.900 -0.051 0.000 1.141 41 Y CA 0.654 58.754 58.100 0.001 0.000 1.308 41 Y CB -0.643 37.843 38.460 0.044 0.000 1.002 41 Y HN 0.368 nan 8.280 nan 0.000 0.551 42 Q N -1.152 118.706 119.800 0.097 0.000 2.350 42 Q HA 0.028 4.369 4.340 0.001 0.000 0.225 42 Q C 1.180 177.168 176.000 -0.019 0.000 0.878 42 Q CA 0.309 56.132 55.803 0.034 0.000 0.935 42 Q CB 0.640 29.401 28.738 0.039 0.000 1.099 42 Q HN 0.268 nan 8.270 nan 0.000 0.527 43 E N -0.313 119.853 120.200 -0.057 0.000 2.421 43 E HA 0.168 4.519 4.350 0.001 0.000 0.209 43 E C 0.796 177.293 176.600 -0.171 0.000 0.871 43 E CA 0.755 57.103 56.400 -0.086 0.000 1.064 43 E CB 1.219 30.889 29.700 -0.049 0.000 1.075 43 E HN 0.286 nan 8.360 nan 0.000 0.513 44 G N 2.334 110.925 108.800 -0.348 0.000 2.741 44 G HA2 -0.222 3.739 3.960 0.001 0.000 0.222 44 G HA3 -0.222 3.739 3.960 0.001 0.000 0.222 44 G C -1.857 172.680 174.900 -0.605 0.000 1.364 44 G CA -0.032 44.726 45.100 -0.569 0.000 0.866 44 G HN 0.011 nan 8.290 nan 0.000 0.555 45 P HA -0.076 nan 4.420 nan 0.000 0.223 45 P C 1.851 179.194 177.300 0.071 0.000 1.144 45 P CA 2.484 65.604 63.100 0.034 0.000 0.783 45 P CB -0.292 31.471 31.700 0.105 0.000 0.771 46 A N 0.251 123.070 122.820 -0.000 0.000 1.908 46 A HA -0.193 4.128 4.320 0.001 0.000 0.218 46 A C 2.199 179.847 177.584 0.106 0.000 1.181 46 A CA 1.513 53.575 52.037 0.041 0.000 0.627 46 A CB -1.578 17.417 19.000 -0.008 0.000 0.818 46 A HN 0.168 nan 8.150 nan 0.000 0.445 47 I N -0.215 120.410 120.570 0.092 0.000 2.264 47 I HA -0.178 3.992 4.170 0.001 0.000 0.248 47 I C 2.254 178.535 176.117 0.273 0.000 1.111 47 I CA 1.325 62.734 61.300 0.181 0.000 1.382 47 I CB -0.144 37.944 38.000 0.147 0.000 1.060 47 I HN 0.122 nan 8.210 nan 0.000 0.418 48 V N 0.816 120.881 119.914 0.252 0.000 2.358 48 V HA -0.237 3.883 4.120 0.001 0.000 0.246 48 V C 2.694 178.900 176.094 0.187 0.000 1.047 48 V CA 1.659 64.097 62.300 0.231 0.000 1.035 48 V CB -1.448 30.524 31.823 0.248 0.000 0.658 48 V HN 0.542 nan 8.190 nan 0.000 0.452 49 A N -0.273 122.654 122.820 0.179 0.000 1.902 49 A HA -0.239 4.081 4.320 0.001 0.000 0.217 49 A C 2.108 179.790 177.584 0.164 0.000 1.181 49 A CA 2.017 54.140 52.037 0.143 0.000 0.623 49 A CB -0.697 18.379 19.000 0.127 0.000 0.818 49 A HN 0.522 nan 8.150 nan 0.000 0.443 50 F N 0.742 120.732 119.950 0.067 0.000 2.075 50 F HA -0.148 4.379 4.527 0.001 0.000 0.297 50 F C 1.908 177.762 175.800 0.091 0.000 1.113 50 F CA 1.816 59.855 58.000 0.065 0.000 1.218 50 F CB -0.463 38.573 39.000 0.060 0.000 0.984 50 F HN 0.138 nan 8.300 nan 0.000 0.472 51 L N 0.131 121.374 121.223 0.034 0.000 2.079 51 L HA -0.239 4.101 4.340 0.001 0.000 0.210 51 L C 2.409 179.274 176.870 -0.008 0.000 1.081 51 L CA 1.613 56.451 54.840 -0.002 0.000 0.752 51 L CB -0.717 41.440 42.059 0.163 0.000 0.896 51 L HN 0.129 nan 8.230 nan 0.000 0.433 52 K N -0.087 120.320 120.400 0.012 0.000 2.155 52 K HA -0.131 4.190 4.320 0.001 0.000 0.203 52 K C 1.946 178.500 176.600 -0.076 0.000 1.052 52 K CA 0.978 57.260 56.287 -0.008 0.000 0.948 52 K CB -0.017 32.500 32.500 0.027 0.000 0.728 52 K HN 0.366 nan 8.250 nan 0.000 0.448 53 E N 0.809 120.950 120.200 -0.099 0.000 2.077 53 E HA -0.165 4.185 4.350 0.001 0.000 0.193 53 E C 1.886 178.370 176.600 -0.193 0.000 0.989 53 E CA 0.802 57.135 56.400 -0.112 0.000 0.800 53 E CB 0.110 29.764 29.700 -0.077 0.000 0.746 53 E HN 0.227 nan 8.360 nan 0.000 0.452 54 Q N -0.609 119.000 119.800 -0.318 0.000 2.500 54 Q HA -0.042 4.298 4.340 0.001 0.000 0.213 54 Q C 1.209 176.915 176.000 -0.490 0.000 0.974 54 Q CA 1.064 56.623 55.803 -0.406 0.000 0.918 54 Q CB 0.558 29.009 28.738 -0.478 0.000 0.980 54 Q HN 0.466 nan 8.270 nan 0.000 0.505 55 G N 1.000 109.590 108.800 -0.350 0.000 2.130 55 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 55 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 55 G C -0.141 174.599 174.900 -0.267 0.000 0.999 55 G CA -0.179 44.758 45.100 -0.272 0.000 0.686 55 G HN 0.355 nan 8.290 nan 0.000 0.515 56 H N 0.079 119.122 119.070 -0.045 0.000 2.488 56 H HA 0.720 5.276 4.556 0.001 0.000 0.347 56 H C 0.666 175.995 175.328 0.001 0.000 1.174 56 H CA 0.263 56.303 56.048 -0.013 0.000 1.307 56 H CB 1.646 31.404 29.762 -0.006 0.000 1.517 56 H HN 0.533 nan 8.280 nan 0.000 0.554 57 A N 1.804 124.714 122.820 0.149 0.000 2.310 57 A HA 0.514 4.834 4.320 0.001 0.000 0.299 57 A C -0.349 177.379 177.584 0.240 0.000 1.147 57 A CA -0.539 51.500 52.037 0.003 0.000 0.818 57 A CB 0.590 19.333 19.000 -0.428 0.000 1.096 57 A HN 0.386 nan 8.150 nan 0.000 0.495 58 V N 2.602 122.652 119.914 0.227 0.000 2.540 58 V HA 0.411 4.531 4.120 0.001 0.000 0.302 58 V C -1.066 175.281 176.094 0.423 0.000 1.035 58 V CA -0.408 62.082 62.300 0.317 0.000 0.873 58 V CB 1.464 33.399 31.823 0.187 0.000 0.992 58 V HN 0.777 nan 8.190 nan 0.000 0.428 59 F N 6.347 126.410 119.950 0.189 0.000 2.361 59 F HA 0.569 5.096 4.527 0.001 0.000 0.364 59 F C -0.528 175.239 175.800 -0.056 0.000 1.117 59 F CA -1.749 56.274 58.000 0.039 0.000 1.071 59 F CB 0.843 39.731 39.000 -0.186 0.000 1.188 59 F HN 0.317 nan 8.300 nan 0.000 0.464 60 L N 6.157 127.468 121.223 0.146 0.000 2.312 60 L HA 0.162 4.502 4.340 0.001 0.000 0.287 60 L C -0.058 176.609 176.870 -0.339 0.000 1.091 60 L CA -0.286 54.443 54.840 -0.186 0.000 0.846 60 L CB 0.377 42.326 42.059 -0.183 0.000 1.219 60 L HN 0.487 nan 8.230 nan 0.000 0.439 61 D N 4.780 124.774 120.400 -0.677 0.000 2.563 61 D HA 0.183 4.824 4.640 0.001 0.000 0.222 61 D C 0.629 176.719 176.300 -0.349 0.000 1.145 61 D CA -0.027 53.572 54.000 -0.668 0.000 1.001 61 D CB 0.480 40.730 40.800 -0.917 0.000 1.049 61 D HN 0.423 nan 8.370 nan 0.000 0.515 62 L N 1.546 122.643 121.223 -0.210 0.000 2.693 62 L HA 0.216 4.557 4.340 0.001 0.000 0.235 62 L C 0.775 177.649 176.870 0.007 0.000 1.127 62 L CA -0.345 54.425 54.840 -0.116 0.000 0.914 62 L CB -0.102 41.909 42.059 -0.081 0.000 1.193 62 L HN 0.131 nan 8.230 nan 0.000 0.502 63 K N 1.581 121.974 120.400 -0.012 0.000 3.730 63 K HA -0.191 4.129 4.320 0.001 0.000 0.276 63 K C -0.542 176.169 176.600 0.186 0.000 0.904 63 K CA 0.097 56.402 56.287 0.030 0.000 0.741 63 K CB -1.404 31.101 32.500 0.008 0.000 1.542 63 K HN 0.082 nan 8.250 nan 0.000 0.446 64 L N 1.415 122.719 121.223 0.136 0.000 2.559 64 L HA -0.001 4.339 4.340 0.001 0.000 0.274 64 L C 0.834 177.862 176.870 0.264 0.000 1.205 64 L CA 1.213 56.157 54.840 0.172 0.000 0.907 64 L CB 0.017 42.142 42.059 0.109 0.000 1.153 64 L HN 0.323 nan 8.230 nan 0.000 0.490 65 H N 2.924 122.074 119.070 0.134 0.000 3.021 65 H HA 0.326 4.882 4.556 0.001 0.000 0.293 65 H C -1.374 173.984 175.328 0.050 0.000 1.244 65 H CA -0.419 55.692 56.048 0.105 0.000 1.596 65 H CB 0.598 30.410 29.762 0.083 0.000 1.720 65 H HN 0.698 nan 8.280 nan 0.000 0.537 66 D N 2.909 123.431 120.400 0.203 0.000 2.759 66 D HA 0.133 4.773 4.640 0.001 0.000 0.321 66 D C 0.076 176.427 176.300 0.085 0.000 1.267 66 D CA -0.543 53.501 54.000 0.074 0.000 0.933 66 D CB 2.040 42.870 40.800 0.050 0.000 1.431 66 D HN 0.545 nan 8.370 nan 0.000 0.504 67 I N -1.269 119.327 120.570 0.044 0.000 2.892 67 I HA 0.206 4.376 4.170 0.001 0.000 0.287 67 I C -1.679 174.464 176.117 0.045 0.000 1.205 67 I CA -1.127 60.197 61.300 0.041 0.000 1.409 67 I CB 0.331 38.344 38.000 0.022 0.000 1.367 67 I HN 0.150 nan 8.210 nan 0.000 0.597 68 P HA -0.244 nan 4.420 nan 0.000 0.214 68 P C 1.230 178.548 177.300 0.030 0.000 1.172 68 P CA 2.198 65.319 63.100 0.035 0.000 0.925 68 P CB -0.045 31.671 31.700 0.027 0.000 0.793 69 N N -1.730 116.985 118.700 0.025 0.000 2.069 69 N HA -0.143 4.597 4.740 0.001 0.000 0.191 69 N C 1.560 177.085 175.510 0.025 0.000 1.031 69 N CA 2.172 55.235 53.050 0.022 0.000 0.852 69 N CB -0.949 37.548 38.487 0.018 0.000 1.018 69 N HN 0.016 nan 8.380 nan 0.000 0.423 70 T N -0.322 114.248 114.554 0.026 0.000 2.684 70 T HA -0.120 4.231 4.350 0.001 0.000 0.267 70 T C 1.945 176.667 174.700 0.037 0.000 1.036 70 T CA 1.511 63.628 62.100 0.028 0.000 1.148 70 T CB -0.544 68.340 68.868 0.026 0.000 0.863 70 T HN 0.044 nan 8.240 nan 0.000 0.436 71 V N 1.612 121.552 119.914 0.044 0.000 2.332 71 V HA -0.206 3.914 4.120 0.001 0.000 0.248 71 V C 2.506 178.624 176.094 0.040 0.000 1.055 71 V CA 1.848 64.178 62.300 0.050 0.000 1.038 71 V CB -0.592 31.267 31.823 0.059 0.000 0.651 71 V HN 0.466 nan 8.190 nan 0.000 0.450 72 K N -0.466 119.954 120.400 0.033 0.000 2.009 72 K HA -0.256 4.065 4.320 0.001 0.000 0.210 72 K C 2.331 178.948 176.600 0.028 0.000 1.049 72 K CA 1.723 58.027 56.287 0.028 0.000 0.929 72 K CB -0.167 32.346 32.500 0.023 0.000 0.714 72 K HN 0.344 nan 8.250 nan 0.000 0.440 73 Q N -0.030 119.786 119.800 0.028 0.000 2.124 73 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 73 Q C 2.097 178.118 176.000 0.034 0.000 0.977 73 Q CA 1.630 57.450 55.803 0.028 0.000 0.850 73 Q CB -0.370 28.383 28.738 0.026 0.000 0.901 73 Q HN 0.467 nan 8.270 nan 0.000 0.429 74 A N 0.463 123.306 122.820 0.039 0.000 1.930 74 A HA -0.146 4.175 4.320 0.001 0.000 0.217 74 A C 2.064 179.674 177.584 0.043 0.000 1.175 74 A CA 1.348 53.413 52.037 0.047 0.000 0.627 74 A CB -0.320 18.712 19.000 0.054 0.000 0.815 74 A HN 0.213 nan 8.150 nan 0.000 0.443 75 M N -0.057 119.564 119.600 0.036 0.000 2.159 75 M HA -0.104 4.376 4.480 0.001 0.000 0.263 75 M C 1.881 178.198 176.300 0.029 0.000 1.063 75 M CA 1.454 56.772 55.300 0.030 0.000 1.110 75 M CB -1.129 31.486 32.600 0.026 0.000 1.374 75 M HN 0.423 nan 8.290 nan 0.000 0.411 76 K N -0.317 120.100 120.400 0.029 0.000 2.032 76 K HA -0.130 4.191 4.320 0.001 0.000 0.209 76 K C 2.100 178.720 176.600 0.034 0.000 1.048 76 K CA 1.523 57.826 56.287 0.028 0.000 0.927 76 K CB -0.627 31.888 32.500 0.026 0.000 0.712 76 K HN 0.467 nan 8.250 nan 0.000 0.441 77 G N 1.337 110.162 108.800 0.042 0.000 2.421 77 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 77 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 77 G C 1.394 176.329 174.900 0.059 0.000 1.171 77 G CA 0.546 45.678 45.100 0.054 0.000 0.775 77 G HN 0.043 nan 8.290 nan 0.000 0.543 78 L N 1.241 122.494 121.223 0.049 0.000 2.131 78 L HA 0.082 4.423 4.340 0.001 0.000 0.210 78 L C 3.152 180.042 176.870 0.034 0.000 1.092 78 L CA 1.574 56.435 54.840 0.035 0.000 0.759 78 L CB -0.576 41.487 42.059 0.007 0.000 0.903 78 L HN 0.293 nan 8.230 nan 0.000 0.435 79 A N -1.089 121.750 122.820 0.031 0.000 1.970 79 A HA -0.106 4.215 4.320 0.001 0.000 0.216 79 A C 2.435 180.037 177.584 0.030 0.000 1.170 79 A CA 0.886 52.938 52.037 0.025 0.000 0.645 79 A CB -0.298 18.713 19.000 0.019 0.000 0.816 79 A HN 0.322 nan 8.150 nan 0.000 0.447 80 R N -1.054 119.468 120.500 0.037 0.000 2.153 80 R HA 0.003 4.344 4.340 0.001 0.000 0.218 80 R C 1.869 178.199 176.300 0.050 0.000 1.072 80 R CA 1.056 57.180 56.100 0.038 0.000 0.990 80 R CB -0.392 29.931 30.300 0.039 0.000 0.889 80 R HN 0.363 nan 8.270 nan 0.000 0.452 81 V N 0.103 120.056 119.914 0.065 0.000 2.759 81 V HA -0.007 4.113 4.120 0.001 0.000 0.256 81 V C 1.107 177.247 176.094 0.077 0.000 1.080 81 V CA 2.030 64.382 62.300 0.086 0.000 1.101 81 V CB 0.141 32.040 31.823 0.127 0.000 0.698 81 V HN 0.670 nan 8.190 nan 0.000 0.477 82 G N -1.066 107.768 108.800 0.057 0.000 2.159 82 G HA2 -0.039 3.921 3.960 0.001 0.000 0.170 82 G HA3 -0.039 3.921 3.960 0.001 0.000 0.170 82 G C 0.226 175.154 174.900 0.048 0.000 1.007 82 G CA 0.081 45.209 45.100 0.047 0.000 0.672 82 G HN 1.325 nan 8.290 nan 0.000 0.507 83 A N 0.100 122.950 122.820 0.050 0.000 2.498 83 A HA 0.515 4.835 4.320 0.001 0.000 0.239 83 A C 1.077 178.686 177.584 0.041 0.000 1.068 83 A CA 1.026 53.098 52.037 0.058 0.000 0.766 83 A CB 0.291 19.319 19.000 0.047 0.000 1.003 83 A HN 0.250 nan 8.150 nan 0.000 0.497 84 D N -0.260 120.174 120.400 0.057 0.000 2.388 84 D HA 0.197 4.837 4.640 0.001 0.000 0.208 84 D C -0.321 175.978 176.300 -0.001 0.000 1.035 84 D CA 0.634 54.630 54.000 -0.008 0.000 0.875 84 D CB 0.504 41.248 40.800 -0.094 0.000 0.984 84 D HN 0.347 nan 8.370 nan 0.000 0.508 85 L N 0.881 122.152 121.223 0.080 0.000 2.505 85 L HA 0.365 4.705 4.340 0.001 0.000 0.259 85 L C -1.388 175.570 176.870 0.147 0.000 0.952 85 L CA -0.850 53.983 54.840 -0.012 0.000 0.840 85 L CB 2.177 44.105 42.059 -0.219 0.000 1.358 85 L HN -0.149 nan 8.230 nan 0.000 0.409 86 V N 1.093 121.049 119.914 0.071 0.000 3.188 86 V HA 0.873 4.993 4.120 0.001 0.000 0.305 86 V C -1.406 174.764 176.094 0.127 0.000 1.232 86 V CA -0.412 61.994 62.300 0.176 0.000 1.043 86 V CB 2.112 33.976 31.823 0.068 0.000 1.068 86 V HN 1.119 nan 8.190 nan 0.000 0.439 87 N N 0.598 119.387 118.700 0.149 0.000 2.697 87 N HA 0.882 5.622 4.740 0.001 0.000 0.272 87 N C -0.741 174.779 175.510 0.016 0.000 1.381 87 N CA -0.205 52.884 53.050 0.064 0.000 0.797 87 N CB 1.917 40.466 38.487 0.103 0.000 1.523 87 N HN 1.861 nan 8.380 nan 0.000 0.518 88 V N -4.386 115.513 119.914 -0.025 0.000 3.232 88 V HA 0.598 4.718 4.120 0.001 0.000 0.303 88 V C -1.207 174.832 176.094 -0.092 0.000 1.311 88 V CA -0.977 61.316 62.300 -0.012 0.000 1.061 88 V CB 1.345 33.179 31.823 0.018 0.000 1.085 88 V HN 0.835 nan 8.190 nan 0.000 0.447 89 H N 1.200 120.227 119.070 -0.072 0.000 2.562 89 H HA 0.730 5.287 4.556 0.001 0.000 0.314 89 H C 1.163 176.378 175.328 -0.188 0.000 1.079 89 H CA 0.509 56.465 56.048 -0.153 0.000 1.349 89 H CB 2.074 31.609 29.762 -0.379 0.000 1.432 89 H HN 1.027 nan 8.280 nan 0.000 0.479 90 A N 3.698 126.519 122.820 0.002 0.000 2.070 90 A HA -0.121 4.200 4.320 0.001 0.000 0.220 90 A C 2.292 179.718 177.584 -0.264 0.000 1.159 90 A CA 1.368 53.343 52.037 -0.104 0.000 0.656 90 A CB -0.658 18.310 19.000 -0.053 0.000 0.800 90 A HN 0.782 nan 8.150 nan 0.000 0.453 91 A N -0.509 122.204 122.820 -0.179 0.000 2.178 91 A HA 0.183 4.504 4.320 0.001 0.000 0.218 91 A C 2.085 179.564 177.584 -0.175 0.000 1.157 91 A CA 1.367 53.298 52.037 -0.176 0.000 0.689 91 A CB -0.942 18.070 19.000 0.019 0.000 0.787 91 A HN 0.693 nan 8.150 nan 0.000 0.465 92 G N -1.082 107.560 108.800 -0.263 0.000 2.679 92 G HA2 0.412 4.372 3.960 0.001 0.000 0.212 92 G HA3 0.412 4.372 3.960 0.001 0.000 0.212 92 G C 0.917 175.816 174.900 -0.000 0.000 1.137 92 G CA 0.632 45.708 45.100 -0.040 0.000 0.787 92 G HN 1.661 nan 8.290 nan 0.000 0.534 93 G N -0.855 107.903 108.800 -0.071 0.000 2.663 93 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 93 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 93 G C 0.446 175.314 174.900 -0.054 0.000 1.246 93 G CA 0.250 45.316 45.100 -0.058 0.000 0.795 93 G HN 0.428 nan 8.290 nan 0.000 0.627 94 R N 0.572 121.041 120.500 -0.053 0.000 2.081 94 R HA -0.110 4.230 4.340 0.001 0.000 0.235 94 R C 2.610 178.900 176.300 -0.017 0.000 1.131 94 R CA 2.059 58.134 56.100 -0.041 0.000 0.960 94 R CB -0.250 30.025 30.300 -0.041 0.000 0.856 94 R HN 0.513 nan 8.270 nan 0.000 0.436 95 R N 0.897 121.393 120.500 -0.007 0.000 2.091 95 R HA -0.120 4.221 4.340 0.001 0.000 0.238 95 R C 2.217 178.523 176.300 0.010 0.000 1.136 95 R CA 2.178 58.280 56.100 0.003 0.000 0.959 95 R CB -0.606 29.700 30.300 0.009 0.000 0.856 95 R HN 0.403 nan 8.270 nan 0.000 0.437 96 M N -0.754 118.855 119.600 0.014 0.000 2.132 96 M HA -0.148 4.333 4.480 0.001 0.000 0.263 96 M C 1.814 178.126 176.300 0.020 0.000 1.065 96 M CA 1.784 57.099 55.300 0.026 0.000 1.122 96 M CB -0.013 32.613 32.600 0.044 0.000 1.365 96 M HN 0.247 nan 8.290 nan 0.000 0.411 97 M N -0.216 119.388 119.600 0.006 0.000 2.175 97 M HA -0.196 4.285 4.480 0.001 0.000 0.264 97 M C 1.681 177.987 176.300 0.010 0.000 1.063 97 M CA 1.658 56.962 55.300 0.006 0.000 1.119 97 M CB -0.566 32.030 32.600 -0.006 0.000 1.377 97 M HN 0.322 nan 8.290 nan 0.000 0.415 98 E N 0.696 120.900 120.200 0.007 0.000 2.106 98 E HA -0.114 4.237 4.350 0.001 0.000 0.192 98 E C 2.158 178.765 176.600 0.012 0.000 0.984 98 E CA 1.165 57.570 56.400 0.008 0.000 0.806 98 E CB -0.177 29.526 29.700 0.005 0.000 0.750 98 E HN 0.503 nan 8.360 nan 0.000 0.458 99 A N 1.707 124.536 122.820 0.014 0.000 1.933 99 A HA -0.106 4.214 4.320 0.001 0.000 0.218 99 A C 2.418 180.014 177.584 0.020 0.000 1.175 99 A CA 1.579 53.627 52.037 0.018 0.000 0.628 99 A CB -0.594 18.419 19.000 0.021 0.000 0.814 99 A HN 0.285 nan 8.150 nan 0.000 0.444 100 A N 0.134 122.966 122.820 0.021 0.000 1.908 100 A HA -0.096 4.224 4.320 0.001 0.000 0.218 100 A C 1.979 179.574 177.584 0.017 0.000 1.181 100 A CA 1.694 53.745 52.037 0.022 0.000 0.627 100 A CB -0.480 18.534 19.000 0.023 0.000 0.818 100 A HN 0.418 nan 8.150 nan 0.000 0.445 101 I N -0.037 120.541 120.570 0.014 0.000 2.315 101 I HA -0.183 3.988 4.170 0.001 0.000 0.248 101 I C 2.277 178.401 176.117 0.012 0.000 1.117 101 I CA 1.389 62.696 61.300 0.012 0.000 1.404 101 I CB -1.644 36.363 38.000 0.012 0.000 1.071 101 I HN 0.466 nan 8.210 nan 0.000 0.419 102 E N 0.847 121.055 120.200 0.013 0.000 2.077 102 E HA -0.159 4.191 4.350 0.001 0.000 0.193 102 E C 2.331 178.939 176.600 0.013 0.000 0.989 102 E CA 1.248 57.655 56.400 0.012 0.000 0.800 102 E CB -0.338 29.369 29.700 0.012 0.000 0.746 102 E HN 0.556 nan 8.360 nan 0.000 0.452 103 G N 1.064 109.874 108.800 0.016 0.000 2.418 103 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 103 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 103 G C 1.565 176.475 174.900 0.017 0.000 1.158 103 G CA 0.453 45.563 45.100 0.018 0.000 0.771 103 G HN 0.081 nan 8.290 nan 0.000 0.545 104 L N 0.405 121.637 121.223 0.014 0.000 2.017 104 L HA -0.072 4.269 4.340 0.001 0.000 0.208 104 L C 2.534 179.410 176.870 0.010 0.000 1.073 104 L CA 1.282 56.129 54.840 0.012 0.000 0.745 104 L CB -0.391 41.673 42.059 0.008 0.000 0.894 104 L HN 0.105 nan 8.230 nan 0.000 0.432 105 D N 0.145 120.550 120.400 0.009 0.000 2.144 105 D HA -0.142 4.499 4.640 0.001 0.000 0.199 105 D C 2.208 178.513 176.300 0.009 0.000 0.984 105 D CA 1.476 55.480 54.000 0.007 0.000 0.834 105 D CB 0.074 40.878 40.800 0.007 0.000 0.955 105 D HN 0.321 nan 8.370 nan 0.000 0.465 106 A N 0.580 123.406 122.820 0.011 0.000 1.969 106 A HA -0.002 4.319 4.320 0.001 0.000 0.218 106 A C 2.147 179.739 177.584 0.013 0.000 1.169 106 A CA 1.717 53.761 52.037 0.012 0.000 0.635 106 A CB -0.536 18.471 19.000 0.013 0.000 0.810 106 A HN 0.276 nan 8.150 nan 0.000 0.445 107 G N -1.237 107.572 108.800 0.015 0.000 3.371 107 G HA2 0.387 4.348 3.960 0.001 0.000 0.248 107 G HA3 0.387 4.348 3.960 0.001 0.000 0.248 107 G C 0.070 174.978 174.900 0.014 0.000 1.161 107 G CA 0.431 45.541 45.100 0.017 0.000 0.796 107 G HN 0.294 nan 8.290 nan 0.000 0.539 108 T N 2.060 116.620 114.554 0.010 0.000 2.812 108 T HA 0.467 4.818 4.350 0.001 0.000 0.282 108 T C -2.573 172.130 174.700 0.005 0.000 0.990 108 T CA -0.953 61.151 62.100 0.007 0.000 0.960 108 T CB 2.437 71.307 68.868 0.004 0.000 0.948 108 T HN -0.115 nan 8.240 nan 0.000 0.438 109 P HA 0.176 nan 4.420 nan 0.000 0.267 109 P C -0.254 177.047 177.300 0.001 0.000 1.200 109 P CA -0.216 62.886 63.100 0.003 0.000 0.772 109 P CB 0.376 32.078 31.700 0.003 0.000 0.855 110 S N 1.221 116.922 115.700 0.002 0.000 2.560 110 S HA 0.331 4.802 4.470 0.001 0.000 0.284 110 S C 1.490 176.089 174.600 -0.001 0.000 1.327 110 S CA 0.917 59.117 58.200 0.001 0.000 1.055 110 S CB -0.238 62.963 63.200 0.001 0.000 0.868 110 S HN 0.926 nan 8.310 nan 0.000 0.506 111 G N 1.646 110.445 108.800 -0.002 0.000 2.148 111 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 111 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 111 G C -0.009 174.887 174.900 -0.006 0.000 0.981 111 G CA 0.609 45.707 45.100 -0.004 0.000 0.670 111 G HN 0.787 nan 8.290 nan 0.000 0.528 112 R N -0.594 119.903 120.500 -0.006 0.000 2.807 112 R HA 0.711 5.052 4.340 0.001 0.000 0.276 112 R C 0.219 176.513 176.300 -0.009 0.000 0.979 112 R CA -1.221 54.874 56.100 -0.008 0.000 0.928 112 R CB 0.565 30.860 30.300 -0.007 0.000 1.191 112 R HN 0.043 nan 8.270 nan 0.000 0.471 113 M N 4.471 124.063 119.600 -0.013 0.000 2.162 113 M HA 0.198 4.679 4.480 0.001 0.000 0.356 113 M C 0.246 176.538 176.300 -0.014 0.000 1.303 113 M CA -0.049 55.243 55.300 -0.014 0.000 1.116 113 M CB 0.758 33.346 32.600 -0.020 0.000 1.632 113 M HN 0.604 nan 8.290 nan 0.000 0.469 114 R N 3.456 123.949 120.500 -0.011 0.000 2.738 114 R HA 0.459 4.800 4.340 0.001 0.000 0.268 114 R C -2.561 173.729 176.300 -0.017 0.000 1.062 114 R CA -1.224 54.871 56.100 -0.009 0.000 1.158 114 R CB -0.810 29.488 30.300 -0.004 0.000 1.046 114 R HN 0.284 nan 8.270 nan 0.000 0.493 115 P HA 0.013 nan 4.420 nan 0.000 0.267 115 P C -0.645 176.633 177.300 -0.035 0.000 1.200 115 P CA -0.020 63.067 63.100 -0.022 0.000 0.772 115 P CB 0.516 32.213 31.700 -0.005 0.000 0.855 116 R N 0.956 121.419 120.500 -0.061 0.000 2.641 116 R HA 0.383 4.724 4.340 0.001 0.000 0.269 116 R C -0.411 175.834 176.300 -0.090 0.000 1.074 116 R CA 0.062 56.111 56.100 -0.085 0.000 1.133 116 R CB 0.257 30.477 30.300 -0.134 0.000 1.029 116 R HN 0.481 nan 8.270 nan 0.000 0.488 117 C N 5.537 124.784 119.300 -0.088 0.000 2.446 117 C HA 0.596 5.056 4.460 0.001 0.000 0.329 117 C C -0.421 174.507 174.990 -0.104 0.000 1.166 117 C CA -0.618 58.355 59.018 -0.075 0.000 1.341 117 C CB -0.506 27.217 27.740 -0.030 0.000 1.970 117 C HN 0.833 nan 8.230 nan 0.000 0.452 118 I N 3.320 123.810 120.570 -0.133 0.000 2.910 118 I HA 0.969 5.140 4.170 0.001 0.000 0.310 118 I C -0.102 175.959 176.117 -0.093 0.000 1.043 118 I CA -0.655 60.548 61.300 -0.161 0.000 1.053 118 I CB 2.013 39.862 38.000 -0.251 0.000 1.242 118 I HN 0.688 nan 8.210 nan 0.000 0.452 119 A N 3.242 126.013 122.820 -0.082 0.000 2.337 119 A HA 0.711 5.031 4.320 0.001 0.000 0.329 119 A C -0.656 176.901 177.584 -0.045 0.000 1.146 119 A CA -0.643 51.369 52.037 -0.041 0.000 0.800 119 A CB 1.539 20.550 19.000 0.019 0.000 1.220 119 A HN 0.548 nan 8.150 nan 0.000 0.472 120 V N 2.897 122.755 119.914 -0.093 0.000 2.432 120 V HA 0.254 4.375 4.120 0.001 0.000 0.271 120 V C 1.497 177.623 176.094 0.053 0.000 1.046 120 V CA 0.636 62.874 62.300 -0.102 0.000 0.945 120 V CB 0.694 32.295 31.823 -0.371 0.000 0.992 120 V HN 1.201 nan 8.190 nan 0.000 0.471 121 T N 2.763 117.390 114.554 0.122 0.000 2.896 121 T HA 0.130 4.481 4.350 0.001 0.000 0.238 121 T C 0.460 175.283 174.700 0.205 0.000 1.045 121 T CA 0.171 62.430 62.100 0.265 0.000 1.248 121 T CB 0.176 69.154 68.868 0.182 0.000 0.955 121 T HN 0.459 nan 8.240 nan 0.000 0.416 122 Q N 0.798 120.640 119.800 0.071 0.000 2.337 122 Q HA 0.556 4.896 4.340 0.001 0.000 0.270 122 Q C -0.724 175.312 176.000 0.059 0.000 1.043 122 Q CA -0.471 55.359 55.803 0.045 0.000 0.794 122 Q CB 2.434 31.147 28.738 -0.042 0.000 1.281 122 Q HN 0.490 nan 8.270 nan 0.000 0.446 123 L N 1.184 122.458 121.223 0.086 0.000 2.499 123 L HA -0.021 4.320 4.340 0.001 0.000 0.281 123 L C 1.871 178.760 176.870 0.032 0.000 1.234 123 L CA 0.428 55.306 54.840 0.065 0.000 0.839 123 L CB 0.232 42.345 42.059 0.090 0.000 1.104 123 L HN 0.821 nan 8.230 nan 0.000 0.500 124 T N -3.685 110.880 114.554 0.018 0.000 2.915 124 T HA -0.138 4.212 4.350 0.001 0.000 0.269 124 T C 1.563 176.266 174.700 0.005 0.000 1.071 124 T CA 1.017 63.122 62.100 0.008 0.000 1.132 124 T CB -0.293 68.574 68.868 -0.002 0.000 0.878 124 T HN 0.725 nan 8.240 nan 0.000 0.479 125 S N 0.433 116.137 115.700 0.008 0.000 2.603 125 S HA 0.090 4.561 4.470 0.001 0.000 0.220 125 S C 0.681 175.284 174.600 0.004 0.000 0.967 125 S CA -0.355 57.847 58.200 0.003 0.000 0.920 125 S CB -0.636 62.566 63.200 0.004 0.000 0.773 125 S HN 0.429 nan 8.310 nan 0.000 0.529 126 T N 4.151 118.709 114.554 0.007 0.000 2.762 126 T HA 0.373 4.724 4.350 0.001 0.000 0.303 126 T C -0.360 174.329 174.700 -0.019 0.000 0.977 126 T CA -0.648 61.452 62.100 -0.000 0.000 0.961 126 T CB 0.675 69.549 68.868 0.010 0.000 0.944 126 T HN 0.620 nan 8.240 nan 0.000 0.481 127 D N 1.387 121.769 120.400 -0.029 0.000 2.387 127 D HA 0.193 4.834 4.640 0.001 0.000 0.251 127 D C 1.226 177.470 176.300 -0.094 0.000 1.141 127 D CA -0.844 53.126 54.000 -0.049 0.000 0.987 127 D CB 0.847 41.623 40.800 -0.039 0.000 1.116 127 D HN 0.380 nan 8.370 nan 0.000 0.491 128 E N -0.357 119.761 120.200 -0.136 0.000 2.085 128 E HA -0.298 4.052 4.350 0.001 0.000 0.194 128 E C 1.976 178.360 176.600 -0.360 0.000 0.994 128 E CA 1.334 57.565 56.400 -0.282 0.000 0.801 128 E CB 0.046 29.587 29.700 -0.265 0.000 0.743 128 E HN 0.510 nan 8.360 nan 0.000 0.453 129 R N 0.013 120.407 120.500 -0.177 0.000 2.080 129 R HA -0.180 4.161 4.340 0.001 0.000 0.236 129 R C 2.495 178.775 176.300 -0.034 0.000 1.137 129 R CA 1.958 58.008 56.100 -0.084 0.000 0.943 129 R CB -0.351 29.933 30.300 -0.027 0.000 0.846 129 R HN 0.326 nan 8.270 nan 0.000 0.431 130 M N 0.465 120.045 119.600 -0.032 0.000 2.108 130 M HA -0.185 4.295 4.480 0.001 0.000 0.261 130 M C 2.073 178.387 176.300 0.023 0.000 1.066 130 M CA 1.470 56.771 55.300 0.002 0.000 1.107 130 M CB -0.128 32.469 32.600 -0.005 0.000 1.356 130 M HN 0.343 nan 8.290 nan 0.000 0.406 131 L N 0.052 121.260 121.223 -0.026 0.000 2.012 131 L HA -0.259 4.082 4.340 0.001 0.000 0.210 131 L C 2.021 178.990 176.870 0.165 0.000 1.073 131 L CA 2.144 56.994 54.840 0.016 0.000 0.748 131 L CB -0.832 41.177 42.059 -0.083 0.000 0.891 131 L HN 0.408 nan 8.230 nan 0.000 0.431 132 H N -1.347 117.767 119.070 0.073 0.000 2.294 132 H HA -0.036 4.521 4.556 0.001 0.000 0.306 132 H C 2.000 177.435 175.328 0.180 0.000 1.065 132 H CA 1.156 57.263 56.048 0.099 0.000 1.343 132 H CB 0.156 29.951 29.762 0.055 0.000 1.396 132 H HN 0.418 nan 8.280 nan 0.000 0.506 133 E N 0.585 120.954 120.200 0.281 0.000 2.107 133 E HA -0.112 4.238 4.350 0.001 0.000 0.191 133 E C 1.799 178.524 176.600 0.209 0.000 0.982 133 E CA 0.829 57.377 56.400 0.248 0.000 0.809 133 E CB 0.215 30.006 29.700 0.152 0.000 0.756 133 E HN 0.543 nan 8.360 nan 0.000 0.459 134 E N 0.086 120.359 120.200 0.122 0.000 2.079 134 E HA -0.025 4.325 4.350 0.001 0.000 0.191 134 E C 1.652 178.239 176.600 -0.021 0.000 0.961 134 E CA 0.211 56.619 56.400 0.013 0.000 0.823 134 E CB 0.233 29.934 29.700 0.002 0.000 0.789 134 E HN 0.030 nan 8.360 nan 0.000 0.459 135 L N -0.382 120.889 121.223 0.080 0.000 2.552 135 L HA -0.005 4.335 4.340 0.001 0.000 0.227 135 L C -0.199 176.827 176.870 0.261 0.000 1.146 135 L CA 0.519 55.425 54.840 0.110 0.000 0.858 135 L CB -0.386 41.743 42.059 0.117 0.000 0.969 135 L HN 0.342 nan 8.230 nan 0.000 0.451 136 W N -0.351 120.990 121.300 0.068 0.000 4.849 136 W HA -0.260 4.400 4.660 0.000 0.000 0.358 136 W C -0.053 176.501 176.519 0.057 0.000 1.331 136 W CA -0.146 57.232 57.345 0.056 0.000 0.844 136 W CB -2.166 27.318 29.460 0.040 0.000 2.434 136 W HN -0.014 nan 8.180 nan 0.000 1.458 137 I N 0.818 121.551 120.570 0.271 0.000 2.307 137 I HA 0.068 4.238 4.170 0.001 0.000 0.287 137 I C 1.437 177.642 176.117 0.146 0.000 1.054 137 I CA -0.132 61.277 61.300 0.182 0.000 1.218 137 I CB 0.932 39.035 38.000 0.172 0.000 1.398 137 I HN -0.231 nan 8.210 nan 0.000 0.475 138 S N 4.784 120.472 115.700 -0.021 0.000 2.515 138 S HA 0.084 4.554 4.470 0.001 0.000 0.231 138 S C 0.989 175.444 174.600 -0.241 0.000 0.987 138 S CA 0.324 58.381 58.200 -0.237 0.000 0.936 138 S CB -0.243 62.830 63.200 -0.212 0.000 0.766 138 S HN 0.472 nan 8.310 nan 0.000 0.528 139 R N 1.705 122.182 120.500 -0.038 0.000 2.531 139 R HA 0.347 4.687 4.340 0.001 0.000 0.273 139 R C -2.837 173.555 176.300 0.153 0.000 1.070 139 R CA -2.639 53.468 56.100 0.010 0.000 1.112 139 R CB -1.051 29.243 30.300 -0.010 0.000 1.049 139 R HN 0.011 nan 8.270 nan 0.000 0.508 140 P HA -0.094 nan 4.420 nan 0.000 0.266 140 P C 0.917 178.244 177.300 0.046 0.000 1.193 140 P CA -0.058 63.109 63.100 0.112 0.000 0.770 140 P CB 0.450 32.163 31.700 0.023 0.000 0.836 141 L N 4.764 125.983 121.223 -0.006 0.000 2.046 141 L HA -0.165 4.175 4.340 0.001 0.000 0.208 141 L C 1.908 178.760 176.870 -0.031 0.000 1.077 141 L CA 1.912 56.726 54.840 -0.044 0.000 0.747 141 L CB -0.862 41.155 42.059 -0.070 0.000 0.896 141 L HN 0.158 nan 8.230 nan 0.000 0.432 142 V N -0.219 119.662 119.914 -0.054 0.000 2.343 142 V HA -0.262 3.858 4.120 0.001 0.000 0.247 142 V C 2.458 178.482 176.094 -0.118 0.000 1.051 142 V CA 2.069 64.299 62.300 -0.118 0.000 1.036 142 V CB -0.672 30.991 31.823 -0.268 0.000 0.654 142 V HN 0.511 nan 8.190 nan 0.000 0.451 143 E N -0.194 119.956 120.200 -0.084 0.000 2.152 143 E HA -0.139 4.211 4.350 0.001 0.000 0.192 143 E C 2.261 178.900 176.600 0.065 0.000 0.983 143 E CA 1.551 57.938 56.400 -0.022 0.000 0.818 143 E CB -0.259 29.427 29.700 -0.025 0.000 0.758 143 E HN 0.584 nan 8.360 nan 0.000 0.467 144 T N 1.122 115.688 114.554 0.018 0.000 2.746 144 T HA -0.114 4.237 4.350 0.001 0.000 0.267 144 T C 2.169 176.846 174.700 -0.038 0.000 1.039 144 T CA 0.876 62.961 62.100 -0.025 0.000 1.142 144 T CB -0.195 68.584 68.868 -0.149 0.000 0.866 144 T HN -0.026 nan 8.240 nan 0.000 0.444 145 V N 1.713 121.634 119.914 0.010 0.000 2.295 145 V HA -0.186 3.935 4.120 0.001 0.000 0.246 145 V C 2.896 179.160 176.094 0.283 0.000 1.049 145 V CA 1.767 64.137 62.300 0.118 0.000 1.024 145 V CB -1.183 30.775 31.823 0.225 0.000 0.648 145 V HN 0.538 nan 8.190 nan 0.000 0.447 146 A N -1.164 121.876 122.820 0.367 0.000 1.902 146 A HA -0.297 4.023 4.320 0.001 0.000 0.217 146 A C 2.244 180.004 177.584 0.294 0.000 1.181 146 A CA 2.055 54.333 52.037 0.401 0.000 0.623 146 A CB -0.894 18.320 19.000 0.357 0.000 0.818 146 A HN 0.724 nan 8.150 nan 0.000 0.443 147 H N -2.085 117.111 119.070 0.210 0.000 2.293 147 H HA -0.183 4.374 4.556 0.001 0.000 0.300 147 H C 1.957 177.467 175.328 0.302 0.000 1.082 147 H CA 2.254 58.436 56.048 0.223 0.000 1.308 147 H CB -0.169 29.736 29.762 0.240 0.000 1.375 147 H HN 0.513 nan 8.280 nan 0.000 0.495 148 Y N 0.699 121.062 120.300 0.105 0.000 2.165 148 Y HA -0.177 4.374 4.550 0.001 0.000 0.286 148 Y C 2.999 178.920 175.900 0.034 0.000 1.155 148 Y CA 1.085 59.215 58.100 0.048 0.000 1.164 148 Y CB -1.091 37.436 38.460 0.112 0.000 0.978 148 Y HN 0.322 nan 8.280 nan 0.000 0.513 149 A N -0.053 122.925 122.820 0.263 0.000 1.883 149 A HA -0.152 4.169 4.320 0.001 0.000 0.217 149 A C 2.528 180.150 177.584 0.063 0.000 1.186 149 A CA 2.132 54.315 52.037 0.244 0.000 0.624 149 A CB -1.268 17.894 19.000 0.269 0.000 0.822 149 A HN 0.396 nan 8.150 nan 0.000 0.444 150 A N -0.777 122.029 122.820 -0.024 0.000 1.933 150 A HA -0.048 4.273 4.320 0.001 0.000 0.218 150 A C 2.136 179.626 177.584 -0.156 0.000 1.175 150 A CA 1.738 53.690 52.037 -0.142 0.000 0.628 150 A CB -0.597 18.341 19.000 -0.103 0.000 0.814 150 A HN 0.557 nan 8.150 nan 0.000 0.444 151 L N -0.288 120.835 121.223 -0.167 0.000 1.994 151 L HA -0.111 4.229 4.340 0.001 0.000 0.208 151 L C 2.826 179.648 176.870 -0.080 0.000 1.071 151 L CA 2.176 56.913 54.840 -0.170 0.000 0.745 151 L CB -0.733 41.180 42.059 -0.244 0.000 0.892 151 L HN 0.364 nan 8.230 nan 0.000 0.431 152 A N -0.743 122.073 122.820 -0.007 0.000 1.908 152 A HA -0.288 4.032 4.320 0.001 0.000 0.218 152 A C 2.337 179.982 177.584 0.101 0.000 1.181 152 A CA 2.090 54.176 52.037 0.081 0.000 0.627 152 A CB -0.641 18.476 19.000 0.195 0.000 0.818 152 A HN 0.410 nan 8.150 nan 0.000 0.445 153 K N 0.441 120.842 120.400 0.001 0.000 2.097 153 K HA -0.133 4.188 4.320 0.001 0.000 0.206 153 K C 1.694 178.236 176.600 -0.096 0.000 1.049 153 K CA 2.033 58.215 56.287 -0.176 0.000 0.933 153 K CB -0.379 31.723 32.500 -0.664 0.000 0.717 153 K HN 0.628 nan 8.250 nan 0.000 0.442 154 E N -0.515 119.628 120.200 -0.094 0.000 2.268 154 E HA -0.048 4.303 4.350 0.001 0.000 0.195 154 E C 1.402 177.982 176.600 -0.034 0.000 0.995 154 E CA 1.053 57.412 56.400 -0.068 0.000 0.836 154 E CB 0.121 29.776 29.700 -0.076 0.000 0.763 154 E HN 0.222 nan 8.360 nan 0.000 0.491 155 S N -0.803 114.886 115.700 -0.018 0.000 2.562 155 S HA 0.094 4.564 4.470 0.001 0.000 0.221 155 S C 1.352 175.960 174.600 0.014 0.000 0.975 155 S CA 0.568 58.766 58.200 -0.003 0.000 0.918 155 S CB 0.698 63.898 63.200 -0.002 0.000 0.772 155 S HN 0.508 nan 8.310 nan 0.000 0.531 156 G N 0.664 109.480 108.800 0.027 0.000 2.159 156 G HA2 -0.188 3.773 3.960 0.001 0.000 0.227 156 G HA3 -0.188 3.773 3.960 0.001 0.000 0.227 156 G C -0.102 174.838 174.900 0.067 0.000 0.986 156 G CA -0.360 44.763 45.100 0.039 0.000 0.651 156 G HN 0.306 nan 8.290 nan 0.000 0.523 157 L N 1.183 122.466 121.223 0.100 0.000 2.472 157 L HA 0.401 4.742 4.340 0.001 0.000 0.260 157 L C 1.363 178.335 176.870 0.170 0.000 1.209 157 L CA 0.533 55.437 54.840 0.105 0.000 0.817 157 L CB 0.500 42.620 42.059 0.101 0.000 1.106 157 L HN 0.124 nan 8.230 nan 0.000 0.479 158 D N 0.115 120.535 120.400 0.035 0.000 2.354 158 D HA 0.249 4.890 4.640 0.001 0.000 0.209 158 D C 0.734 176.832 176.300 -0.337 0.000 1.015 158 D CA 0.852 54.840 54.000 -0.021 0.000 0.867 158 D CB 0.951 41.713 40.800 -0.063 0.000 0.933 158 D HN 0.633 nan 8.370 nan 0.000 0.520 159 G N -0.120 108.276 108.800 -0.673 0.000 2.336 159 G HA2 0.394 4.354 3.960 0.001 0.000 0.286 159 G HA3 0.394 4.354 3.960 0.001 0.000 0.286 159 G C -1.474 172.951 174.900 -0.791 0.000 1.269 159 G CA -0.111 44.125 45.100 -1.441 0.000 0.873 159 G HN 0.195 nan 8.290 nan 0.000 0.494 160 V N -3.323 116.248 119.914 -0.572 0.000 3.202 160 V HA 0.898 5.018 4.120 0.001 0.000 0.306 160 V C -0.679 175.313 176.094 -0.170 0.000 1.283 160 V CA -1.094 61.064 62.300 -0.237 0.000 1.065 160 V CB 1.361 33.141 31.823 -0.072 0.000 1.079 160 V HN 1.095 nan 8.190 nan 0.000 0.448 161 V N 1.566 121.425 119.914 -0.092 0.000 2.407 161 V HA 0.718 4.839 4.120 0.001 0.000 0.278 161 V C 0.178 176.249 176.094 -0.038 0.000 1.037 161 V CA 0.349 62.614 62.300 -0.059 0.000 0.900 161 V CB 0.614 32.418 31.823 -0.032 0.000 0.983 161 V HN 1.442 nan 8.190 nan 0.000 0.459 162 C N 2.425 121.703 119.300 -0.038 0.000 3.288 162 C HA 0.823 5.283 4.460 0.001 0.000 0.318 162 C C 0.197 175.177 174.990 -0.017 0.000 1.356 162 C CA -0.736 58.264 59.018 -0.029 0.000 1.359 162 C CB 1.142 28.840 27.740 -0.071 0.000 1.688 162 C HN 0.874 nan 8.230 nan 0.000 0.467 163 S N 1.367 117.066 115.700 -0.001 0.000 2.593 163 S HA 0.514 4.984 4.470 0.001 0.000 0.269 163 S C 1.227 175.829 174.600 0.005 0.000 1.334 163 S CA 0.230 58.436 58.200 0.010 0.000 1.015 163 S CB 1.010 64.227 63.200 0.028 0.000 0.912 163 S HN 2.251 nan 8.310 nan 0.000 0.541 164 A N 1.906 124.736 122.820 0.016 0.000 1.978 164 A HA -0.132 4.188 4.320 0.001 0.000 0.220 164 A C 2.032 179.625 177.584 0.014 0.000 1.170 164 A CA 1.491 53.539 52.037 0.018 0.000 0.636 164 A CB -1.014 18.004 19.000 0.029 0.000 0.810 164 A HN 0.889 nan 8.150 nan 0.000 0.448 165 N N -0.255 118.465 118.700 0.034 0.000 2.512 165 N HA -0.082 4.658 4.740 0.001 0.000 0.183 165 N C 1.117 176.695 175.510 0.112 0.000 1.073 165 N CA 1.078 54.168 53.050 0.068 0.000 0.911 165 N CB -0.047 38.486 38.487 0.077 0.000 0.964 165 N HN 0.699 nan 8.380 nan 0.000 0.447 166 E N 0.117 120.335 120.200 0.030 0.000 2.431 166 E HA 0.173 4.524 4.350 0.001 0.000 0.200 166 E C 1.816 178.112 176.600 -0.508 0.000 0.995 166 E CA -0.049 56.258 56.400 -0.156 0.000 0.915 166 E CB 0.227 29.867 29.700 -0.100 0.000 0.930 166 E HN 0.195 nan 8.360 nan 0.000 0.496 167 A N 2.103 124.792 122.820 -0.218 0.000 1.873 167 A HA -0.252 4.069 4.320 0.001 0.000 0.218 167 A C 2.445 179.929 177.584 -0.168 0.000 1.193 167 A CA 2.086 54.019 52.037 -0.173 0.000 0.629 167 A CB -0.809 18.152 19.000 -0.065 0.000 0.826 167 A HN 0.299 nan 8.150 nan 0.000 0.447 168 A N -0.201 122.567 122.820 -0.087 0.000 1.865 168 A HA -0.060 4.260 4.320 0.001 0.000 0.217 168 A C 2.061 179.659 177.584 0.024 0.000 1.191 168 A CA 1.992 54.025 52.037 -0.007 0.000 0.623 168 A CB -1.025 18.006 19.000 0.053 0.000 0.826 168 A HN 1.192 nan 8.150 nan 0.000 0.444 169 F N -0.431 119.543 119.950 0.041 0.000 2.325 169 F HA 0.071 4.598 4.527 0.001 0.000 0.299 169 F C 1.699 177.533 175.800 0.057 0.000 1.090 169 F CA 0.827 58.852 58.000 0.041 0.000 1.392 169 F CB -0.574 38.447 39.000 0.035 0.000 1.053 169 F HN 0.144 nan 8.300 nan 0.000 0.521 170 I N 0.735 120.954 120.570 -0.584 0.000 2.315 170 I HA -0.204 3.967 4.170 0.001 0.000 0.248 170 I C 2.281 178.394 176.117 -0.006 0.000 1.117 170 I CA 1.321 62.451 61.300 -0.283 0.000 1.404 170 I CB -0.429 37.371 38.000 -0.335 0.000 1.071 170 I HN 0.149 nan 8.210 nan 0.000 0.419 171 K N 0.351 120.749 120.400 -0.004 0.000 2.155 171 K HA -0.182 4.139 4.320 0.001 0.000 0.203 171 K C 2.001 178.629 176.600 0.047 0.000 1.052 171 K CA 0.916 57.239 56.287 0.060 0.000 0.948 171 K CB -0.053 32.475 32.500 0.047 0.000 0.728 171 K HN 0.286 nan 8.250 nan 0.000 0.448 172 E N 0.862 121.097 120.200 0.058 0.000 2.150 172 E HA -0.182 4.169 4.350 0.001 0.000 0.193 172 E C 2.114 178.745 176.600 0.052 0.000 0.985 172 E CA 0.796 57.233 56.400 0.063 0.000 0.814 172 E CB 0.261 30.017 29.700 0.093 0.000 0.752 172 E HN 0.032 nan 8.360 nan 0.000 0.466 173 R N -0.281 120.258 120.500 0.065 0.000 2.140 173 R HA 0.049 4.389 4.340 0.001 0.000 0.213 173 R C 1.583 177.850 176.300 -0.055 0.000 1.059 173 R CA 0.889 57.011 56.100 0.037 0.000 1.000 173 R CB -0.211 30.149 30.300 0.100 0.000 0.910 173 R HN 0.306 nan 8.270 nan 0.000 0.455 174 C N -0.787 118.452 119.300 -0.103 0.000 3.228 174 C HA 0.490 4.950 4.460 0.001 0.000 0.290 174 C C 0.730 175.616 174.990 -0.174 0.000 1.301 174 C CA 0.118 58.956 59.018 -0.300 0.000 1.703 174 C CB -0.109 27.170 27.740 -0.768 0.000 2.141 174 C HN 0.631 nan 8.230 nan 0.000 0.656 175 G N 0.265 109.046 108.800 -0.032 0.000 2.674 175 G HA2 0.305 4.266 3.960 0.001 0.000 0.686 175 G HA3 0.305 4.266 3.960 0.001 0.000 0.686 175 G C 0.398 175.347 174.900 0.081 0.000 1.195 175 G CA -0.243 44.869 45.100 0.019 0.000 0.776 175 G HN 0.530 nan 8.290 nan 0.000 0.654 176 A N 0.668 123.525 122.820 0.061 0.000 1.972 176 A HA 0.154 4.474 4.320 0.001 0.000 0.219 176 A C 2.713 180.348 177.584 0.084 0.000 1.169 176 A CA 3.028 55.103 52.037 0.063 0.000 0.635 176 A CB -0.594 18.429 19.000 0.038 0.000 0.810 176 A HN 2.353 nan 8.150 nan 0.000 0.446 177 S N -1.664 114.094 115.700 0.097 0.000 2.489 177 S HA 0.069 4.539 4.470 0.001 0.000 0.228 177 S C 0.471 175.169 174.600 0.163 0.000 0.995 177 S CA -0.196 58.066 58.200 0.104 0.000 0.934 177 S CB -0.505 62.747 63.200 0.087 0.000 0.771 177 S HN 0.282 nan 8.310 nan 0.000 0.522 178 F N 3.465 123.416 119.950 0.001 0.000 2.533 178 F HA 0.365 4.892 4.527 0.001 0.000 0.378 178 F C 0.294 176.095 175.800 0.001 0.000 1.070 178 F CA -1.893 56.104 58.000 -0.004 0.000 1.172 178 F CB -0.066 38.925 39.000 -0.015 0.000 1.085 178 F HN 0.088 nan 8.300 nan 0.000 0.552 179 L N 5.891 126.947 121.223 -0.279 0.000 2.453 179 L HA 0.278 4.619 4.340 0.001 0.000 0.272 179 L C 0.337 177.051 176.870 -0.260 0.000 1.182 179 L CA -0.370 54.351 54.840 -0.199 0.000 0.858 179 L CB 0.263 42.228 42.059 -0.156 0.000 1.120 179 L HN 0.722 nan 8.230 nan 0.000 0.474 180 A N 4.368 127.136 122.820 -0.088 0.000 2.293 180 A HA 0.612 4.932 4.320 0.001 0.000 0.312 180 A C -0.630 176.953 177.584 -0.002 0.000 1.309 180 A CA -0.449 51.544 52.037 -0.074 0.000 0.839 180 A CB 0.978 19.955 19.000 -0.038 0.000 1.155 180 A HN 0.404 nan 8.150 nan 0.000 0.501 181 V N 3.374 123.259 119.914 -0.048 0.000 2.328 181 V HA 0.534 4.655 4.120 0.001 0.000 0.278 181 V C 0.433 176.521 176.094 -0.009 0.000 1.021 181 V CA -0.057 62.232 62.300 -0.019 0.000 0.838 181 V CB 1.229 32.962 31.823 -0.151 0.000 0.999 181 V HN 0.953 nan 8.190 nan 0.000 0.447 182 T N 4.735 119.306 114.554 0.028 0.000 2.786 182 T HA 0.655 5.005 4.350 0.001 0.000 0.283 182 T C -2.500 172.210 174.700 0.017 0.000 0.992 182 T CA -1.949 60.164 62.100 0.021 0.000 0.954 182 T CB 2.539 71.429 68.868 0.036 0.000 0.934 182 T HN 0.463 nan 8.240 nan 0.000 0.440 183 P HA 0.553 nan 4.420 nan 0.000 0.310 183 P C 0.454 177.740 177.300 -0.024 0.000 1.309 183 P CA -0.165 62.924 63.100 -0.020 0.000 0.769 183 P CB 0.479 32.162 31.700 -0.028 0.000 1.327 184 G N -0.550 108.225 108.800 -0.042 0.000 2.326 184 G HA2 -0.132 3.828 3.960 0.001 0.000 0.286 184 G HA3 -0.132 3.828 3.960 0.001 0.000 0.286 184 G C -0.322 174.550 174.900 -0.048 0.000 1.096 184 G CA -0.408 44.667 45.100 -0.041 0.000 1.003 184 G HN 0.372 nan 8.290 nan 0.000 0.503 185 I N 0.292 120.817 120.570 -0.076 0.000 2.441 185 I HA 0.700 4.871 4.170 0.001 0.000 0.295 185 I C 0.414 176.430 176.117 -0.169 0.000 0.994 185 I CA -0.741 60.492 61.300 -0.112 0.000 1.144 185 I CB 1.748 39.672 38.000 -0.128 0.000 1.314 185 I HN 0.182 nan 8.210 nan 0.000 0.445 186 R N 4.265 124.651 120.500 -0.189 0.000 2.604 186 R HA 0.452 4.792 4.340 0.001 0.000 0.270 186 R C -1.164 175.017 176.300 -0.198 0.000 1.052 186 R CA -0.795 55.194 56.100 -0.185 0.000 0.902 186 R CB 1.874 32.136 30.300 -0.062 0.000 1.233 186 R HN 0.220 nan 8.270 nan 0.000 0.455 187 F N 0.640 120.589 119.950 -0.001 0.000 2.444 187 F HA 0.171 4.699 4.527 0.001 0.000 0.331 187 F C 1.850 177.649 175.800 -0.002 0.000 1.167 187 F CA 0.335 58.333 58.000 -0.003 0.000 1.262 187 F CB 0.536 39.534 39.000 -0.004 0.000 1.196 187 F HN 0.747 nan 8.300 nan 0.000 0.583 188 A N 0.814 123.762 122.820 0.212 0.000 2.186 188 A HA -0.165 4.156 4.320 0.001 0.000 0.219 188 A C 1.091 178.728 177.584 0.087 0.000 1.159 188 A CA 1.764 53.865 52.037 0.107 0.000 0.680 188 A CB -1.005 18.041 19.000 0.077 0.000 0.787 188 A HN 0.715 nan 8.150 nan 0.000 0.467 189 D N -1.108 119.360 120.400 0.112 0.000 2.593 189 D HA 0.119 4.759 4.640 0.001 0.000 0.241 189 D C -0.157 176.188 176.300 0.075 0.000 1.257 189 D CA 0.080 54.123 54.000 0.071 0.000 0.828 189 D CB -0.071 40.754 40.800 0.041 0.000 1.049 189 D HN 0.531 nan 8.370 nan 0.000 0.490 190 D N -0.509 119.947 120.400 0.092 0.000 3.096 190 D HA 0.584 5.225 4.640 0.001 0.000 0.277 190 D C -0.006 176.324 176.300 0.050 0.000 1.256 190 D CA -0.589 53.458 54.000 0.078 0.000 1.044 190 D CB 0.521 41.392 40.800 0.118 0.000 1.318 190 D HN 0.277 nan 8.370 nan 0.000 0.622 191 A N -1.255 121.588 122.820 0.039 0.000 2.974 191 A HA 0.381 4.702 4.320 0.001 0.000 0.664 191 A C -0.459 177.134 177.584 0.014 0.000 0.453 191 A CA 0.214 52.261 52.037 0.017 0.000 0.176 191 A CB -1.675 17.330 19.000 0.009 0.000 3.841 191 A HN 1.638 nan 8.150 nan 0.000 0.538 198 V N 0.788 120.698 119.914 -0.006 0.000 3.087 198 V HA 0.726 4.847 4.120 0.001 0.000 0.306 198 V C -1.164 174.925 176.094 -0.009 0.000 1.187 198 V CA -0.760 61.532 62.300 -0.013 0.000 0.999 198 V CB 2.341 34.153 31.823 -0.018 0.000 1.049 198 V HN 0.046 nan 8.190 nan 0.000 0.431 199 V N 1.714 121.619 119.914 -0.015 0.000 3.114 199 V HA 0.685 4.805 4.120 0.001 0.000 0.308 199 V C -0.239 175.843 176.094 -0.021 0.000 1.168 199 V CA -0.111 62.184 62.300 -0.008 0.000 1.015 199 V CB 2.945 34.772 31.823 0.005 0.000 1.050 199 V HN 0.970 nan 8.190 nan 0.000 0.433 200 T N 5.967 120.517 114.554 -0.007 0.000 2.913 200 T HA 0.333 4.683 4.350 0.001 0.000 0.287 200 T C -2.002 172.710 174.700 0.020 0.000 1.008 200 T CA -0.726 61.370 62.100 -0.007 0.000 1.067 200 T CB 1.543 70.425 68.868 0.024 0.000 0.996 200 T HN 0.671 nan 8.240 nan 0.000 0.513 201 P HA -0.151 nan 4.420 nan 0.000 0.216 201 P C 1.655 179.068 177.300 0.189 0.000 1.157 201 P CA 1.054 64.259 63.100 0.175 0.000 0.880 201 P CB 0.163 31.956 31.700 0.155 0.000 0.791 202 R N 0.116 120.664 120.500 0.080 0.000 2.073 202 R HA -0.206 4.135 4.340 0.001 0.000 0.234 202 R C 2.221 178.469 176.300 -0.087 0.000 1.134 202 R CA 1.970 58.045 56.100 -0.041 0.000 0.952 202 R CB -0.519 29.761 30.300 -0.034 0.000 0.850 202 R HN -0.110 nan 8.270 nan 0.000 0.433 203 K N 0.576 120.956 120.400 -0.032 0.000 2.103 203 K HA -0.058 4.262 4.320 0.001 0.000 0.207 203 K C 1.798 178.378 176.600 -0.034 0.000 1.048 203 K CA 1.774 58.040 56.287 -0.034 0.000 0.930 203 K CB -0.469 32.025 32.500 -0.010 0.000 0.716 203 K HN 0.318 nan 8.250 nan 0.000 0.444 204 A N 0.803 123.629 122.820 0.009 0.000 1.908 204 A HA -0.189 4.131 4.320 0.001 0.000 0.218 204 A C 2.271 179.847 177.584 -0.014 0.000 1.181 204 A CA 1.872 53.941 52.037 0.053 0.000 0.627 204 A CB -0.611 18.492 19.000 0.171 0.000 0.818 204 A HN 0.426 nan 8.150 nan 0.000 0.445 205 R N -0.514 119.861 120.500 -0.208 0.000 2.075 205 R HA -0.041 4.299 4.340 0.001 0.000 0.232 205 R C 2.260 178.375 176.300 -0.309 0.000 1.126 205 R CA 1.293 57.064 56.100 -0.549 0.000 0.963 205 R CB -0.375 29.163 30.300 -1.271 0.000 0.858 205 R HN 0.430 nan 8.270 nan 0.000 0.435 206 A N 0.839 123.528 122.820 -0.220 0.000 1.972 206 A HA -0.084 4.237 4.320 0.001 0.000 0.219 206 A C 2.047 179.580 177.584 -0.085 0.000 1.169 206 A CA 0.983 52.936 52.037 -0.140 0.000 0.635 206 A CB -0.346 18.592 19.000 -0.103 0.000 0.810 206 A HN 0.349 nan 8.150 nan 0.000 0.446 207 L N -1.922 119.263 121.223 -0.063 0.000 2.478 207 L HA 0.139 4.480 4.340 0.001 0.000 0.223 207 L C 1.803 178.658 176.870 -0.024 0.000 1.140 207 L CA 0.726 55.549 54.840 -0.027 0.000 0.842 207 L CB -0.075 41.980 42.059 -0.007 0.000 0.953 207 L HN 0.606 nan 8.230 nan 0.000 0.452 208 G N -1.434 107.343 108.800 -0.039 0.000 2.229 208 G HA2 -0.218 3.742 3.960 0.001 0.000 0.189 208 G HA3 -0.218 3.742 3.960 0.001 0.000 0.189 208 G C 0.316 175.222 174.900 0.009 0.000 1.000 208 G CA -0.047 45.039 45.100 -0.022 0.000 0.663 208 G HN 0.209 nan 8.290 nan 0.000 0.493 209 S N 1.140 116.865 115.700 0.042 0.000 2.558 209 S HA 0.271 4.741 4.470 0.001 0.000 0.293 209 S C 0.892 175.592 174.600 0.166 0.000 1.292 209 S CA 0.430 58.694 58.200 0.107 0.000 1.063 209 S CB 1.055 64.358 63.200 0.171 0.000 0.831 209 S HN 0.337 nan 8.310 nan 0.000 0.499 210 D N 0.524 120.983 120.400 0.098 0.000 2.259 210 D HA 0.098 4.738 4.640 0.001 0.000 0.216 210 D C -0.321 175.810 176.300 -0.282 0.000 0.961 210 D CA 1.159 55.141 54.000 -0.029 0.000 0.878 210 D CB 0.264 41.057 40.800 -0.013 0.000 1.009 210 D HN 0.531 nan 8.370 nan 0.000 0.490 211 Y N 0.062 120.355 120.300 -0.013 0.000 2.477 211 Y HA 0.423 4.973 4.550 0.001 0.000 0.347 211 Y C -0.047 175.811 175.900 -0.069 0.000 0.981 211 Y CA -1.164 56.866 58.100 -0.117 0.000 1.033 211 Y CB 2.026 40.397 38.460 -0.148 0.000 1.245 211 Y HN -0.213 nan 8.280 nan 0.000 0.455 212 I N 0.067 120.671 120.570 0.056 0.000 2.465 212 I HA 0.711 4.882 4.170 0.001 0.000 0.291 212 I C -1.344 174.796 176.117 0.038 0.000 1.014 212 I CA -1.229 60.114 61.300 0.073 0.000 1.093 212 I CB 1.722 39.799 38.000 0.129 0.000 1.267 212 I HN 0.211 nan 8.210 nan 0.000 0.431 213 V N 6.693 126.610 119.914 0.005 0.000 2.385 213 V HA 0.353 4.474 4.120 0.001 0.000 0.269 213 V C 0.057 176.116 176.094 -0.057 0.000 1.043 213 V CA -0.149 62.132 62.300 -0.032 0.000 0.906 213 V CB 0.752 32.554 31.823 -0.036 0.000 0.995 213 V HN 0.488 nan 8.190 nan 0.000 0.467 214 I N 4.344 124.875 120.570 -0.065 0.000 2.404 214 I HA 0.736 4.907 4.170 0.001 0.000 0.293 214 I C 0.866 176.916 176.117 -0.112 0.000 0.992 214 I CA 0.457 61.699 61.300 -0.097 0.000 1.149 214 I CB 1.653 39.594 38.000 -0.098 0.000 1.315 214 I HN 0.638 nan 8.210 nan 0.000 0.446 215 G N 4.112 112.833 108.800 -0.133 0.000 3.110 215 G HA2 0.214 4.174 3.960 0.001 0.000 0.207 215 G HA3 0.214 4.174 3.960 0.001 0.000 0.207 215 G C 0.990 175.796 174.900 -0.157 0.000 1.841 215 G CA -0.356 44.636 45.100 -0.180 0.000 0.751 215 G HN 0.449 nan 8.290 nan 0.000 0.771 216 R N 0.650 121.062 120.500 -0.147 0.000 2.170 216 R HA -0.065 4.275 4.340 0.001 0.000 0.242 216 R C 2.568 178.863 176.300 -0.007 0.000 1.145 216 R CA 1.407 57.453 56.100 -0.090 0.000 0.984 216 R CB -0.277 29.976 30.300 -0.079 0.000 0.869 216 R HN 0.270 nan 8.270 nan 0.000 0.455 217 S N 0.395 116.092 115.700 -0.006 0.000 2.500 217 S HA -0.071 4.400 4.470 0.001 0.000 0.239 217 S C 1.417 176.134 174.600 0.194 0.000 0.989 217 S CA 0.749 58.997 58.200 0.080 0.000 0.951 217 S CB 0.055 63.221 63.200 -0.056 0.000 0.759 217 S HN 0.197 nan 8.310 nan 0.000 0.523 218 L N 0.548 121.853 121.223 0.136 0.000 2.713 218 L HA 0.183 4.523 4.340 0.001 0.000 0.223 218 L C 2.056 179.082 176.870 0.259 0.000 1.040 218 L CA 1.171 56.160 54.840 0.249 0.000 0.894 218 L CB -0.757 41.456 42.059 0.257 0.000 1.361 218 L HN 0.251 nan 8.230 nan 0.000 0.490 219 T N -2.903 111.668 114.554 0.029 0.000 3.113 219 T HA 0.035 4.386 4.350 0.001 0.000 0.263 219 T C 1.400 176.178 174.700 0.129 0.000 1.143 219 T CA 0.506 62.563 62.100 -0.071 0.000 1.090 219 T CB -0.199 68.462 68.868 -0.345 0.000 0.922 219 T HN 0.124 nan 8.240 nan 0.000 0.521 220 R N 0.613 121.185 120.500 0.120 0.000 2.565 220 R HA 0.562 4.902 4.340 0.001 0.000 0.347 220 R C 0.464 176.843 176.300 0.132 0.000 1.010 220 R CA -0.164 56.006 56.100 0.117 0.000 1.126 220 R CB 0.147 30.485 30.300 0.064 0.000 1.331 220 R HN 0.478 nan 8.270 nan 0.000 0.552 221 A N 0.441 123.365 122.820 0.174 0.000 2.371 221 A HA 0.546 4.867 4.320 0.001 0.000 0.257 221 A C 1.375 179.036 177.584 0.128 0.000 1.089 221 A CA 0.414 52.543 52.037 0.153 0.000 0.794 221 A CB 0.632 19.746 19.000 0.189 0.000 1.029 221 A HN 0.264 nan 8.150 nan 0.000 0.488 222 A N 1.173 124.043 122.820 0.084 0.000 1.898 222 A HA 0.020 4.340 4.320 0.001 0.000 0.216 222 A C 0.527 178.143 177.584 0.054 0.000 1.181 222 A CA 1.425 53.498 52.037 0.061 0.000 0.620 222 A CB -0.076 18.946 19.000 0.037 0.000 0.819 222 A HN 0.714 nan 8.150 nan 0.000 0.442 223 D N -0.770 119.660 120.400 0.051 0.000 2.432 223 D HA 0.234 4.875 4.640 0.001 0.000 0.265 223 D C -1.947 174.390 176.300 0.062 0.000 1.160 223 D CA -1.365 52.653 54.000 0.030 0.000 0.911 223 D CB 1.237 42.041 40.800 0.006 0.000 1.052 223 D HN 0.168 nan 8.370 nan 0.000 0.508 224 P HA -0.149 nan 4.420 nan 0.000 0.215 224 P C 1.775 179.144 177.300 0.116 0.000 1.157 224 P CA 0.700 63.912 63.100 0.186 0.000 0.868 224 P CB 0.797 32.626 31.700 0.215 0.000 0.788 225 L N -1.113 120.030 121.223 -0.132 0.000 2.046 225 L HA -0.095 4.246 4.340 0.001 0.000 0.208 225 L C 3.050 179.952 176.870 0.054 0.000 1.077 225 L CA 1.222 55.980 54.840 -0.138 0.000 0.747 225 L CB -0.828 41.084 42.059 -0.245 0.000 0.896 225 L HN -0.081 nan 8.230 nan 0.000 0.432 226 R N 0.135 120.651 120.500 0.026 0.000 2.115 226 R HA -0.092 4.249 4.340 0.001 0.000 0.230 226 R C 2.093 178.421 176.300 0.046 0.000 1.111 226 R CA 1.587 57.705 56.100 0.029 0.000 0.976 226 R CB -0.595 29.703 30.300 -0.002 0.000 0.870 226 R HN 0.290 nan 8.270 nan 0.000 0.445 227 T N 0.067 114.671 114.554 0.082 0.000 2.904 227 T HA -0.132 4.219 4.350 0.001 0.000 0.267 227 T C 1.375 176.201 174.700 0.209 0.000 1.059 227 T CA 1.047 63.197 62.100 0.084 0.000 1.137 227 T CB -0.337 68.626 68.868 0.158 0.000 0.879 227 T HN 0.260 nan 8.240 nan 0.000 0.467 228 Y N 2.118 122.519 120.300 0.167 0.000 2.242 228 Y HA 0.069 4.619 4.550 0.001 0.000 0.291 228 Y C 2.465 178.429 175.900 0.107 0.000 1.137 228 Y CA 0.575 58.785 58.100 0.183 0.000 1.181 228 Y CB -0.701 37.964 38.460 0.342 0.000 0.989 228 Y HN 0.179 nan 8.280 nan 0.000 0.527 229 A N 0.535 123.417 122.820 0.103 0.000 1.902 229 A HA -0.197 4.123 4.320 0.001 0.000 0.217 229 A C 2.409 180.008 177.584 0.024 0.000 1.181 229 A CA 1.716 53.773 52.037 0.035 0.000 0.623 229 A CB -0.811 18.231 19.000 0.071 0.000 0.818 229 A HN 0.505 nan 8.150 nan 0.000 0.443 230 R N -0.805 119.708 120.500 0.021 0.000 2.105 230 R HA -0.147 4.193 4.340 0.001 0.000 0.239 230 R C 1.990 178.342 176.300 0.087 0.000 1.135 230 R CA 1.648 57.757 56.100 0.014 0.000 0.967 230 R CB -0.419 29.760 30.300 -0.201 0.000 0.861 230 R HN 0.414 nan 8.270 nan 0.000 0.442 231 L N 1.396 122.647 121.223 0.046 0.000 2.012 231 L HA -0.213 4.128 4.340 0.001 0.000 0.210 231 L C 2.227 178.967 176.870 -0.217 0.000 1.073 231 L CA 1.864 56.624 54.840 -0.133 0.000 0.748 231 L CB -0.455 41.258 42.059 -0.578 0.000 0.891 231 L HN 0.261 nan 8.230 nan 0.000 0.431 232 Q N -1.661 118.022 119.800 -0.195 0.000 2.050 232 Q HA -0.271 4.069 4.340 0.001 0.000 0.202 232 Q C 2.170 178.369 176.000 0.333 0.000 0.980 232 Q CA 1.884 57.808 55.803 0.201 0.000 0.840 232 Q CB -0.479 28.334 28.738 0.125 0.000 0.898 232 Q HN 0.717 nan 8.270 nan 0.000 0.424 233 H N 0.868 120.006 119.070 0.114 0.000 2.290 233 H HA -0.153 4.404 4.556 0.001 0.000 0.298 233 H C 1.842 177.255 175.328 0.142 0.000 1.087 233 H CA 1.535 57.650 56.048 0.111 0.000 1.291 233 H CB 0.327 30.124 29.762 0.058 0.000 1.369 233 H HN 0.282 nan 8.280 nan 0.000 0.492 234 E N 0.048 120.324 120.200 0.126 0.000 2.058 234 E HA -0.237 4.113 4.350 0.001 0.000 0.194 234 E C 2.216 178.920 176.600 0.173 0.000 0.997 234 E CA 0.820 57.251 56.400 0.052 0.000 0.801 234 E CB -0.453 29.312 29.700 0.109 0.000 0.746 234 E HN 0.660 nan 8.360 nan 0.000 0.450 235 W N 2.622 123.998 121.300 0.127 0.000 2.335 235 W HA -0.139 4.522 4.660 0.001 0.000 0.311 235 W C 0.410 177.004 176.519 0.126 0.000 1.213 235 W CA 1.182 58.631 57.345 0.175 0.000 1.274 235 W CB -0.252 29.450 29.460 0.403 0.000 1.148 235 W HN -0.045 nan 8.180 nan 0.000 0.498 236 N N 0.000 118.905 118.700 0.341 0.000 1.763 236 N HA 0.000 4.741 4.740 0.001 0.000 0.220 236 N CA 0.000 53.167 53.050 0.196 0.000 0.885 236 N CB 0.000 38.640 38.487 0.255 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667