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 1sqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.708 174.700 0.013 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 A N 1.152 123.984 122.820 0.019 0.000 2.511 2 A HA 0.661 4.981 4.320 -0.000 0.000 0.292 2 A C -0.298 177.306 177.584 0.033 0.000 1.045 2 A CA -0.819 51.230 52.037 0.019 0.000 0.870 2 A CB 0.674 19.684 19.000 0.017 0.000 1.361 2 A HN 1.061 nan 8.150 nan 0.000 0.396 3 T N 1.808 116.381 114.554 0.031 0.000 2.910 3 T HA 0.298 4.648 4.350 -0.000 0.000 0.293 3 T C 1.143 175.885 174.700 0.070 0.000 1.015 3 T CA 0.278 62.413 62.100 0.058 0.000 1.094 3 T CB 0.501 69.398 68.868 0.048 0.000 0.968 3 T HN 0.863 nan 8.240 nan 0.000 0.521 4 Y N 2.516 122.822 120.300 0.009 0.000 2.139 4 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 4 Y C 2.337 178.246 175.900 0.014 0.000 1.179 4 Y CA 1.913 60.021 58.100 0.012 0.000 1.161 4 Y CB -0.968 37.500 38.460 0.014 0.000 0.970 4 Y HN 0.756 nan 8.280 nan 0.000 0.511 5 A N 0.379 123.057 122.820 -0.237 0.000 1.859 5 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 5 A C 2.161 179.622 177.584 -0.204 0.000 1.198 5 A CA 2.304 54.179 52.037 -0.270 0.000 0.629 5 A CB -1.079 17.870 19.000 -0.085 0.000 0.830 5 A HN 0.679 nan 8.150 nan 0.000 0.446 6 Q N -0.845 118.892 119.800 -0.106 0.000 2.135 6 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 6 Q C 2.352 178.302 176.000 -0.083 0.000 0.981 6 Q CA 1.557 57.316 55.803 -0.074 0.000 0.856 6 Q CB -0.435 28.281 28.738 -0.036 0.000 0.902 6 Q HN 0.714 nan 8.270 nan 0.000 0.425 7 A N 0.440 123.203 122.820 -0.094 0.000 1.940 7 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 7 A C 1.980 179.507 177.584 -0.096 0.000 1.176 7 A CA 1.224 53.218 52.037 -0.072 0.000 0.631 7 A CB -0.594 18.384 19.000 -0.037 0.000 0.814 7 A HN 0.324 nan 8.150 nan 0.000 0.446 8 L N -1.400 119.719 121.223 -0.174 0.000 2.141 8 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 8 L C 2.718 179.532 176.870 -0.093 0.000 1.094 8 L CA 1.454 56.204 54.840 -0.149 0.000 0.763 8 L CB -0.406 41.513 42.059 -0.234 0.000 0.908 8 L HN 0.409 nan 8.230 nan 0.000 0.437 9 Q N -0.572 119.174 119.800 -0.091 0.000 2.172 9 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 9 Q C 2.473 178.444 176.000 -0.048 0.000 0.964 9 Q CA 1.421 57.185 55.803 -0.065 0.000 0.855 9 Q CB 0.058 28.759 28.738 -0.060 0.000 0.918 9 Q HN 0.575 nan 8.270 nan 0.000 0.444 10 S N -0.773 114.901 115.700 -0.044 0.000 2.399 10 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 10 S C 0.891 175.476 174.600 -0.024 0.000 1.022 10 S CA 0.233 58.415 58.200 -0.030 0.000 0.983 10 S CB -0.320 62.866 63.200 -0.024 0.000 0.803 10 S HN 0.081 nan 8.310 nan 0.000 0.480 11 V N 4.661 124.560 119.914 -0.025 0.000 2.458 11 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 11 V C -2.011 174.069 176.094 -0.023 0.000 1.009 11 V CA -1.287 61.003 62.300 -0.018 0.000 1.091 11 V CB -0.261 31.556 31.823 -0.009 0.000 0.960 11 V HN 0.396 nan 8.190 nan 0.000 0.476 12 P HA 0.125 nan 4.420 nan 0.000 0.271 12 P C 0.025 177.303 177.300 -0.038 0.000 1.216 12 P CA -0.340 62.743 63.100 -0.028 0.000 0.776 12 P CB 0.491 32.178 31.700 -0.022 0.000 0.881 13 E N 1.177 121.349 120.200 -0.048 0.000 2.415 13 E HA 0.022 4.372 4.350 -0.000 0.000 0.263 13 E C -0.351 176.203 176.600 -0.077 0.000 0.995 13 E CA 0.212 56.575 56.400 -0.062 0.000 0.915 13 E CB 0.223 29.883 29.700 -0.067 0.000 0.951 13 E HN 0.381 nan 8.360 nan 0.000 0.449 14 T N 5.705 120.212 114.554 -0.079 0.000 2.761 14 T HA 0.008 4.358 4.350 -0.000 0.000 0.287 14 T C -0.008 174.603 174.700 -0.149 0.000 0.931 14 T CA -0.081 61.961 62.100 -0.097 0.000 1.164 14 T CB 0.243 69.066 68.868 -0.076 0.000 0.876 14 T HN 0.331 nan 8.240 nan 0.000 0.534 15 Q N 2.527 122.185 119.800 -0.237 0.000 2.279 15 Q HA 0.417 4.757 4.340 -0.000 0.000 0.256 15 Q C -0.569 175.117 176.000 -0.524 0.000 0.937 15 Q CA -0.473 55.080 55.803 -0.417 0.000 0.933 15 Q CB 1.534 29.915 28.738 -0.595 0.000 1.189 15 Q HN 0.421 nan 8.270 nan 0.000 0.417 16 V N 1.484 121.216 119.914 -0.304 0.000 2.487 16 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 16 V C -0.201 175.904 176.094 0.018 0.000 1.028 16 V CA -0.597 61.640 62.300 -0.105 0.000 0.860 16 V CB 1.839 33.629 31.823 -0.055 0.000 0.991 16 V HN 0.681 nan 8.190 nan 0.000 0.427 17 S N 2.797 118.614 115.700 0.194 0.000 2.570 17 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 17 S C -1.019 173.633 174.600 0.086 0.000 1.099 17 S CA -0.593 57.705 58.200 0.164 0.000 0.913 17 S CB 2.212 65.559 63.200 0.244 0.000 1.085 17 S HN 0.792 nan 8.310 nan 0.000 0.480 18 Q N 1.959 121.788 119.800 0.047 0.000 2.333 18 Q HA 0.495 4.835 4.340 -0.000 0.000 0.267 18 Q C -1.296 174.714 176.000 0.018 0.000 1.012 18 Q CA -0.787 55.032 55.803 0.026 0.000 0.824 18 Q CB 1.229 29.980 28.738 0.023 0.000 1.290 18 Q HN 0.485 nan 8.270 nan 0.000 0.449 19 L N 2.376 123.605 121.223 0.011 0.000 2.472 19 L HA -0.019 4.321 4.340 -0.000 0.000 0.260 19 L C 1.217 178.097 176.870 0.016 0.000 1.209 19 L CA 0.885 55.732 54.840 0.011 0.000 0.817 19 L CB 0.441 42.510 42.059 0.016 0.000 1.106 19 L HN 0.748 nan 8.230 nan 0.000 0.479 20 D N 0.260 120.666 120.400 0.010 0.000 2.219 20 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 20 D C 1.362 177.667 176.300 0.009 0.000 0.970 20 D CA 1.145 55.150 54.000 0.007 0.000 0.851 20 D CB 0.157 40.955 40.800 -0.003 0.000 0.943 20 D HN 0.595 nan 8.370 nan 0.000 0.488 21 N N 0.137 118.843 118.700 0.009 0.000 2.205 21 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 21 N C 1.390 176.947 175.510 0.079 0.000 1.015 21 N CA 0.940 54.000 53.050 0.017 0.000 0.862 21 N CB 0.159 38.668 38.487 0.036 0.000 0.986 21 N HN 0.220 nan 8.380 nan 0.000 0.429 22 G N 0.349 109.187 108.800 0.063 0.000 2.163 22 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 22 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 22 G C -0.143 174.791 174.900 0.056 0.000 0.991 22 G CA -0.357 44.783 45.100 0.067 0.000 0.653 22 G HN 0.220 nan 8.290 nan 0.000 0.518 23 L N 2.235 123.485 121.223 0.045 0.000 2.485 23 L HA 0.558 4.897 4.340 -0.000 0.000 0.279 23 L C 1.023 177.881 176.870 -0.019 0.000 1.124 23 L CA -0.306 54.535 54.840 0.002 0.000 0.888 23 L CB 0.111 42.150 42.059 -0.033 0.000 1.217 23 L HN 0.236 nan 8.230 nan 0.000 0.464 24 R N 3.586 124.078 120.500 -0.014 0.000 2.401 24 R HA 0.361 4.701 4.340 -0.000 0.000 0.299 24 R C -0.988 175.296 176.300 -0.027 0.000 1.064 24 R CA -0.236 55.859 56.100 -0.009 0.000 1.000 24 R CB 0.683 30.981 30.300 -0.003 0.000 0.973 24 R HN 0.447 nan 8.270 nan 0.000 0.438 25 V N 2.837 122.751 119.914 0.000 0.000 2.350 25 V HA 0.633 4.753 4.120 -0.000 0.000 0.285 25 V C -0.233 175.941 176.094 0.133 0.000 1.014 25 V CA -0.700 61.605 62.300 0.008 0.000 0.831 25 V CB 1.370 33.170 31.823 -0.038 0.000 1.000 25 V HN 0.909 nan 8.190 nan 0.000 0.433 26 A N 3.947 126.826 122.820 0.097 0.000 2.498 26 A HA 1.020 5.340 4.320 -0.000 0.000 0.298 26 A C -0.306 177.330 177.584 0.087 0.000 1.075 26 A CA -0.380 51.717 52.037 0.099 0.000 0.714 26 A CB 2.226 21.221 19.000 -0.007 0.000 1.299 26 A HN 1.162 nan 8.150 nan 0.000 0.407 27 S N 0.378 116.118 115.700 0.066 0.000 2.541 27 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 27 S C -1.236 173.358 174.600 -0.011 0.000 1.133 27 S CA -0.637 57.601 58.200 0.064 0.000 0.876 27 S CB 1.858 65.169 63.200 0.184 0.000 1.105 27 S HN 0.794 nan 8.310 nan 0.000 0.470 28 E N 1.293 121.490 120.200 -0.006 0.000 2.155 28 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 28 E C -0.974 175.628 176.600 0.003 0.000 0.886 28 E CA -0.380 56.010 56.400 -0.017 0.000 0.752 28 E CB 1.394 31.080 29.700 -0.024 0.000 1.133 28 E HN 0.679 nan 8.360 nan 0.000 0.414 29 Q N 1.860 121.663 119.800 0.004 0.000 2.260 29 Q HA 0.357 4.697 4.340 -0.000 0.000 0.242 29 Q C -0.776 175.229 176.000 0.008 0.000 0.932 29 Q CA -0.103 55.709 55.803 0.015 0.000 0.891 29 Q CB 1.391 30.142 28.738 0.021 0.000 1.222 29 Q HN 0.702 nan 8.270 nan 0.000 0.453 30 S N -0.726 114.981 115.700 0.013 0.000 2.672 30 S HA 0.240 4.710 4.470 -0.000 0.000 0.271 30 S C -0.093 174.514 174.600 0.013 0.000 1.171 30 S CA -0.293 57.913 58.200 0.009 0.000 0.817 30 S CB 0.965 64.170 63.200 0.007 0.000 1.150 30 S HN 0.604 nan 8.310 nan 0.000 0.478 31 S N -0.261 115.445 115.700 0.010 0.000 2.671 31 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 31 S C 0.340 174.948 174.600 0.013 0.000 0.951 31 S CA -0.418 57.789 58.200 0.012 0.000 0.932 31 S CB -0.529 62.677 63.200 0.009 0.000 0.777 31 S HN 0.620 nan 8.310 nan 0.000 0.508 32 Q N 1.860 121.669 119.800 0.014 0.000 2.361 32 Q HA 0.137 4.477 4.340 -0.000 0.000 0.276 32 Q C -1.787 174.225 176.000 0.020 0.000 1.022 32 Q CA -1.166 54.646 55.803 0.016 0.000 0.898 32 Q CB 0.343 29.090 28.738 0.016 0.000 1.246 32 Q HN 0.217 nan 8.270 nan 0.000 0.410 33 P HA -0.050 nan 4.420 nan 0.000 0.236 33 P C 0.188 177.505 177.300 0.028 0.000 1.177 33 P CA 0.873 63.986 63.100 0.022 0.000 0.773 33 P CB 0.350 32.062 31.700 0.020 0.000 0.878 34 T N -2.614 111.959 114.554 0.032 0.000 2.841 34 T HA 0.675 5.025 4.350 -0.000 0.000 0.276 34 T C -0.179 174.548 174.700 0.045 0.000 1.003 34 T CA -0.714 61.411 62.100 0.042 0.000 0.995 34 T CB 1.353 70.248 68.868 0.046 0.000 1.260 34 T HN 0.220 nan 8.240 nan 0.000 0.581 35 C N -1.203 118.132 119.300 0.059 0.000 3.306 35 C HA 0.835 5.295 4.460 -0.000 0.000 0.335 35 C C -0.798 174.247 174.990 0.092 0.000 1.382 35 C CA -0.699 58.358 59.018 0.066 0.000 1.254 35 C CB 0.926 28.706 27.740 0.067 0.000 1.555 35 C HN 1.050 nan 8.230 nan 0.000 0.463 36 T N 1.766 116.379 114.554 0.099 0.000 2.824 36 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 36 T C -0.487 174.318 174.700 0.175 0.000 0.993 36 T CA -0.364 61.827 62.100 0.151 0.000 0.967 36 T CB 1.432 70.369 68.868 0.116 0.000 0.960 36 T HN 1.165 nan 8.240 nan 0.000 0.441 37 V N 1.052 121.105 119.914 0.231 0.000 2.656 37 V HA 1.028 5.148 4.120 -0.000 0.000 0.307 37 V C 0.302 176.603 176.094 0.345 0.000 1.051 37 V CA -0.734 61.713 62.300 0.246 0.000 0.893 37 V CB 1.579 33.513 31.823 0.185 0.000 0.999 37 V HN 1.089 nan 8.190 nan 0.000 0.426 38 G N 1.517 110.569 108.800 0.420 0.000 2.660 38 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 38 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 38 G C -1.914 173.217 174.900 0.386 0.000 1.432 38 G CA -0.664 44.692 45.100 0.428 0.000 0.807 38 G HN 0.658 nan 8.290 nan 0.000 0.485 39 V N 1.047 121.072 119.914 0.184 0.000 2.384 39 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 39 V C -0.717 175.350 176.094 -0.045 0.000 1.020 39 V CA -0.659 61.738 62.300 0.162 0.000 0.850 39 V CB 1.508 33.433 31.823 0.170 0.000 0.987 39 V HN 0.647 nan 8.190 nan 0.000 0.436 40 W N 5.778 127.056 121.300 -0.037 0.000 2.391 40 W HA 0.624 5.284 4.660 -0.000 0.000 0.311 40 W C -0.636 175.820 176.519 -0.105 0.000 1.087 40 W CA -0.519 56.770 57.345 -0.093 0.000 1.209 40 W CB 1.791 31.190 29.460 -0.101 0.000 1.273 40 W HN 0.423 nan 8.180 nan 0.000 0.482 41 I N 2.873 123.406 120.570 -0.061 0.000 2.404 41 I HA 0.070 4.240 4.170 -0.000 0.000 0.293 41 I C 0.461 176.569 176.117 -0.016 0.000 0.992 41 I CA -0.581 60.650 61.300 -0.116 0.000 1.149 41 I CB 1.554 39.330 38.000 -0.374 0.000 1.315 41 I HN 0.133 nan 8.210 nan 0.000 0.446 42 D N 6.069 126.455 120.400 -0.024 0.000 2.745 42 D HA 0.366 5.006 4.640 -0.000 0.000 0.229 42 D C -0.299 175.774 176.300 -0.378 0.000 1.088 42 D CA 0.388 54.374 54.000 -0.024 0.000 1.054 42 D CB 0.102 40.907 40.800 0.009 0.000 1.132 42 D HN 0.593 nan 8.370 nan 0.000 0.464 43 A N -0.399 122.244 122.820 -0.295 0.000 2.549 43 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 43 A C 0.218 177.795 177.584 -0.012 0.000 1.061 43 A CA -0.200 51.555 52.037 -0.470 0.000 0.690 43 A CB 2.063 20.801 19.000 -0.436 0.000 1.287 43 A HN 0.311 nan 8.150 nan 0.000 0.402 44 G N -0.592 108.317 108.800 0.181 0.000 2.696 44 G HA2 0.504 4.464 3.960 -0.000 0.000 0.151 44 G HA3 0.504 4.464 3.960 -0.000 0.000 0.151 44 G C 0.911 175.950 174.900 0.232 0.000 1.197 44 G CA 0.963 46.192 45.100 0.215 0.000 1.053 44 G HN 1.725 nan 8.290 nan 0.000 0.546 45 S N -0.588 115.186 115.700 0.123 0.000 2.456 45 S HA 0.061 4.530 4.470 -0.000 0.000 0.224 45 S C 1.998 176.606 174.600 0.014 0.000 1.035 45 S CA 1.137 59.376 58.200 0.064 0.000 0.940 45 S CB -0.047 63.149 63.200 -0.007 0.000 0.799 45 S HN 0.463 nan 8.310 nan 0.000 0.508 46 R N -0.377 120.078 120.500 -0.075 0.000 2.200 46 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 46 R C 1.046 177.193 176.300 -0.255 0.000 1.127 46 R CA 1.402 57.361 56.100 -0.235 0.000 0.989 46 R CB -0.275 29.787 30.300 -0.397 0.000 0.869 46 R HN 0.618 nan 8.270 nan 0.000 0.459 47 Y N -0.130 120.139 120.300 -0.052 0.000 2.523 47 Y HA 0.135 4.685 4.550 -0.000 0.000 0.279 47 Y C 0.430 176.367 175.900 0.062 0.000 1.139 47 Y CA 0.000 58.082 58.100 -0.031 0.000 1.296 47 Y CB 0.354 38.687 38.460 -0.212 0.000 1.045 47 Y HN 0.027 nan 8.280 nan 0.000 0.538 48 E N -0.813 119.508 120.200 0.202 0.000 2.314 48 E HA 0.150 4.500 4.350 -0.000 0.000 0.262 48 E C 0.600 177.266 176.600 0.110 0.000 1.093 48 E CA -0.140 56.376 56.400 0.192 0.000 0.908 48 E CB 1.248 31.043 29.700 0.158 0.000 1.091 48 E HN -0.112 nan 8.360 nan 0.000 0.425 49 S N 0.279 116.039 115.700 0.100 0.000 2.503 49 S HA -0.030 4.440 4.470 -0.000 0.000 0.215 49 S C 0.856 175.479 174.600 0.039 0.000 1.003 49 S CA 0.620 58.861 58.200 0.068 0.000 0.910 49 S CB -0.024 63.219 63.200 0.072 0.000 0.790 49 S HN 0.746 nan 8.310 nan 0.000 0.514 50 E N -0.513 119.706 120.200 0.032 0.000 4.216 50 E HA -0.205 4.145 4.350 -0.000 0.000 0.149 50 E C 0.512 177.122 176.600 0.016 0.000 0.900 50 E CA 1.173 57.584 56.400 0.019 0.000 2.729 50 E CB -1.207 28.501 29.700 0.013 0.000 1.510 50 E HN 0.130 nan 8.360 nan 0.000 0.639 51 K N 0.489 120.901 120.400 0.019 0.000 2.459 51 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 51 K C 0.270 176.874 176.600 0.006 0.000 1.030 51 K CA 1.236 57.529 56.287 0.011 0.000 1.026 51 K CB -0.100 32.405 32.500 0.009 0.000 0.809 51 K HN 0.510 nan 8.250 nan 0.000 0.504 52 N N -0.640 118.071 118.700 0.018 0.000 2.664 52 N HA 0.070 4.810 4.740 -0.000 0.000 0.287 52 N C 0.131 175.643 175.510 0.005 0.000 1.869 52 N CA -0.319 52.732 53.050 0.002 0.000 0.832 52 N CB 0.233 38.728 38.487 0.014 0.000 1.293 52 N HN -0.240 nan 8.380 nan 0.000 0.498 53 N N 0.493 119.199 118.700 0.010 0.000 2.354 53 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 53 N C 1.081 176.598 175.510 0.013 0.000 1.021 53 N CA 0.994 54.053 53.050 0.015 0.000 0.887 53 N CB 0.121 38.615 38.487 0.012 0.000 0.974 53 N HN 0.612 nan 8.380 nan 0.000 0.437 54 G N -0.817 108.002 108.800 0.032 0.000 3.337 54 G HA2 0.326 4.286 3.960 -0.000 0.000 0.246 54 G HA3 0.326 4.286 3.960 -0.000 0.000 0.246 54 G C 1.327 176.291 174.900 0.107 0.000 1.131 54 G CA 0.445 45.606 45.100 0.101 0.000 0.773 54 G HN 0.303 nan 8.290 nan 0.000 0.544 55 A N 0.926 123.692 122.820 -0.090 0.000 1.877 55 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 55 A C 2.581 179.891 177.584 -0.457 0.000 1.186 55 A CA 2.108 53.955 52.037 -0.317 0.000 0.620 55 A CB -0.800 17.891 19.000 -0.515 0.000 0.822 55 A HN 0.450 nan 8.150 nan 0.000 0.443 56 G N -2.155 106.328 108.800 -0.528 0.000 2.402 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 56 G C 1.553 176.483 174.900 0.050 0.000 1.162 56 G CA 1.171 46.115 45.100 -0.260 0.000 0.777 56 G HN 0.519 nan 8.290 nan 0.000 0.539 57 Y N 0.181 120.467 120.300 -0.023 0.000 2.274 57 Y HA 0.014 4.564 4.550 -0.000 0.000 0.290 57 Y C 2.251 178.209 175.900 0.096 0.000 1.145 57 Y CA 0.804 58.931 58.100 0.045 0.000 1.203 57 Y CB -0.269 38.201 38.460 0.017 0.000 0.984 57 Y HN 0.175 nan 8.280 nan 0.000 0.533 58 F N -0.957 118.936 119.950 -0.095 0.000 2.128 58 F HA -0.181 4.346 4.527 -0.000 0.000 0.295 58 F C 2.320 178.045 175.800 -0.124 0.000 1.100 58 F CA 1.571 59.469 58.000 -0.170 0.000 1.260 58 F CB -0.670 38.240 39.000 -0.150 0.000 1.009 58 F HN -0.177 nan 8.300 nan 0.000 0.476 59 V N -0.028 119.965 119.914 0.131 0.000 2.332 59 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 59 V C 2.415 178.536 176.094 0.046 0.000 1.055 59 V CA 2.171 64.511 62.300 0.066 0.000 1.038 59 V CB -0.642 31.203 31.823 0.036 0.000 0.651 59 V HN 0.335 nan 8.190 nan 0.000 0.450 60 E N -0.433 119.788 120.200 0.035 0.000 2.171 60 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 60 E C 2.073 178.521 176.600 -0.253 0.000 0.997 60 E CA 1.794 58.142 56.400 -0.086 0.000 0.810 60 E CB -0.090 29.522 29.700 -0.147 0.000 0.738 60 E HN 0.756 nan 8.360 nan 0.000 0.467 61 H N -0.866 118.007 119.070 -0.328 0.000 2.502 61 H HA 0.072 4.628 4.556 -0.000 0.000 0.283 61 H C 1.742 176.951 175.328 -0.197 0.000 1.015 61 H CA 0.754 56.615 56.048 -0.313 0.000 1.298 61 H CB 0.242 29.753 29.762 -0.417 0.000 1.411 61 H HN 0.095 nan 8.280 nan 0.000 0.556 62 L N -0.921 120.290 121.223 -0.019 0.000 2.463 62 L HA 0.183 4.523 4.340 -0.000 0.000 0.219 62 L C 2.390 179.212 176.870 -0.080 0.000 1.088 62 L CA 0.520 55.354 54.840 -0.010 0.000 0.849 62 L CB -0.034 42.057 42.059 0.054 0.000 1.012 62 L HN 0.223 nan 8.230 nan 0.000 0.468 63 A N 0.039 122.736 122.820 -0.204 0.000 2.024 63 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 63 A C 1.575 179.082 177.584 -0.129 0.000 1.164 63 A CA 1.585 53.439 52.037 -0.305 0.000 0.643 63 A CB -0.449 18.199 19.000 -0.586 0.000 0.806 63 A HN 0.381 nan 8.150 nan 0.000 0.451 64 F N -0.784 119.130 119.950 -0.060 0.000 2.653 64 F HA 0.256 4.783 4.527 -0.000 0.000 0.304 64 F C 1.321 177.088 175.800 -0.054 0.000 1.092 64 F CA -0.253 57.707 58.000 -0.067 0.000 1.279 64 F CB 0.317 39.279 39.000 -0.062 0.000 1.044 64 F HN 0.090 nan 8.300 nan 0.000 0.564 65 K N 0.398 120.858 120.400 0.100 0.000 2.372 65 K HA 0.504 4.824 4.320 -0.000 0.000 0.200 65 K C 0.608 177.226 176.600 0.029 0.000 1.022 65 K CA 0.359 56.678 56.287 0.053 0.000 1.125 65 K CB 0.888 33.407 32.500 0.032 0.000 0.855 65 K HN 0.240 nan 8.250 nan 0.000 0.524 66 G N 1.183 109.999 108.800 0.027 0.000 2.318 66 G HA2 0.007 3.967 3.960 -0.000 0.000 0.302 66 G HA3 0.007 3.967 3.960 -0.000 0.000 0.302 66 G C -0.640 174.258 174.900 -0.004 0.000 1.633 66 G CA -0.694 44.410 45.100 0.007 0.000 0.965 66 G HN 0.030 nan 8.290 nan 0.000 0.698 67 T N -1.563 112.983 114.554 -0.013 0.000 2.858 67 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 67 T C 1.216 175.903 174.700 -0.022 0.000 1.052 67 T CA -0.354 61.733 62.100 -0.022 0.000 1.009 67 T CB 1.970 70.819 68.868 -0.032 0.000 1.241 67 T HN 0.519 nan 8.240 nan 0.000 0.542 68 K N 0.304 120.689 120.400 -0.024 0.000 2.148 68 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 68 K C 1.906 178.492 176.600 -0.022 0.000 1.050 68 K CA 1.307 57.581 56.287 -0.022 0.000 0.942 68 K CB -0.109 32.378 32.500 -0.022 0.000 0.724 68 K HN 0.453 nan 8.250 nan 0.000 0.446 69 N N 0.469 119.152 118.700 -0.028 0.000 2.409 69 N HA -0.000 4.740 4.740 -0.000 0.000 0.174 69 N C 0.118 175.611 175.510 -0.028 0.000 1.037 69 N CA 0.475 53.508 53.050 -0.029 0.000 0.898 69 N CB 0.463 38.929 38.487 -0.035 0.000 1.010 69 N HN -0.007 nan 8.380 nan 0.000 0.445 70 R N 1.270 121.752 120.500 -0.029 0.000 2.494 70 R HA 0.288 4.628 4.340 -0.000 0.000 0.284 70 R C -2.631 173.657 176.300 -0.020 0.000 1.525 70 R CA -1.375 54.708 56.100 -0.027 0.000 1.460 70 R CB 1.665 31.945 30.300 -0.035 0.000 1.134 70 R HN 0.066 nan 8.270 nan 0.000 0.592 71 P HA 0.072 nan 4.420 nan 0.000 0.271 71 P C 0.751 178.045 177.300 -0.009 0.000 1.220 71 P CA 0.693 63.786 63.100 -0.011 0.000 0.768 71 P CB 1.452 33.146 31.700 -0.011 0.000 0.848 72 G N 4.479 113.277 108.800 -0.003 0.000 2.602 72 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.310 72 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.310 72 G C 1.254 176.154 174.900 -0.001 0.000 1.183 72 G CA 0.739 45.839 45.100 0.000 0.000 0.979 72 G HN 0.546 nan 8.290 nan 0.000 0.545 73 N N 1.160 119.857 118.700 -0.005 0.000 2.036 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.195 73 N C 2.797 178.296 175.510 -0.019 0.000 1.037 73 N CA 2.052 55.095 53.050 -0.011 0.000 0.855 73 N CB -0.356 38.123 38.487 -0.013 0.000 1.033 73 N HN 0.924 nan 8.380 nan 0.000 0.423 74 A N 1.495 124.302 122.820 -0.021 0.000 1.957 74 A HA -0.273 4.047 4.320 -0.000 0.000 0.224 74 A C 2.117 179.677 177.584 -0.040 0.000 1.287 74 A CA 1.889 53.909 52.037 -0.028 0.000 0.682 74 A CB -1.174 17.811 19.000 -0.026 0.000 0.833 74 A HN 0.402 nan 8.150 nan 0.000 0.482 75 L N -0.622 120.578 121.223 -0.039 0.000 1.955 75 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 75 L C 2.300 179.120 176.870 -0.082 0.000 1.072 75 L CA 2.775 57.580 54.840 -0.060 0.000 0.755 75 L CB -0.778 41.253 42.059 -0.046 0.000 0.888 75 L HN 0.575 nan 8.230 nan 0.000 0.432 76 E N -0.416 119.740 120.200 -0.073 0.000 2.068 76 E HA -0.321 4.029 4.350 -0.000 0.000 0.207 76 E C 2.246 178.797 176.600 -0.081 0.000 1.032 76 E CA 2.040 58.388 56.400 -0.086 0.000 0.839 76 E CB -0.226 29.441 29.700 -0.054 0.000 0.758 76 E HN 0.371 nan 8.360 nan 0.000 0.457 77 K N 0.388 120.752 120.400 -0.059 0.000 2.089 77 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 77 K C 2.158 178.722 176.600 -0.060 0.000 1.048 77 K CA 1.541 57.796 56.287 -0.053 0.000 0.926 77 K CB -0.153 32.323 32.500 -0.039 0.000 0.714 77 K HN 0.189 nan 8.250 nan 0.000 0.448 78 E N -0.107 120.054 120.200 -0.064 0.000 2.028 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 78 E C 2.006 178.558 176.600 -0.080 0.000 0.988 78 E CA 1.097 57.458 56.400 -0.066 0.000 0.799 78 E CB 0.210 29.870 29.700 -0.065 0.000 0.755 78 E HN 0.022 nan 8.360 nan 0.000 0.447 79 V N 0.928 120.780 119.914 -0.103 0.000 2.295 79 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 79 V C 2.221 178.234 176.094 -0.136 0.000 1.049 79 V CA 2.115 64.339 62.300 -0.128 0.000 1.024 79 V CB -0.579 31.138 31.823 -0.176 0.000 0.648 79 V HN 0.273 nan 8.190 nan 0.000 0.447 80 E N 0.330 120.450 120.200 -0.133 0.000 2.070 80 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 80 E C 2.378 178.916 176.600 -0.103 0.000 1.004 80 E CA 1.746 58.068 56.400 -0.131 0.000 0.805 80 E CB -0.198 29.441 29.700 -0.101 0.000 0.744 80 E HN 0.521 nan 8.360 nan 0.000 0.451 81 S N 0.048 115.702 115.700 -0.077 0.000 2.447 81 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 81 S C 1.753 176.323 174.600 -0.051 0.000 1.006 81 S CA 1.298 59.464 58.200 -0.057 0.000 0.957 81 S CB -0.137 63.036 63.200 -0.045 0.000 0.773 81 S HN 0.400 nan 8.310 nan 0.000 0.507 82 M N -0.961 118.603 119.600 -0.059 0.000 2.495 82 M HA 0.430 4.910 4.480 -0.000 0.000 0.237 82 M C 1.271 177.541 176.300 -0.049 0.000 1.131 82 M CA 0.722 55.995 55.300 -0.045 0.000 1.032 82 M CB 0.038 32.615 32.600 -0.038 0.000 1.513 82 M HN 0.190 nan 8.290 nan 0.000 0.488 83 G N 1.106 109.858 108.800 -0.080 0.000 2.157 83 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 83 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 83 G C 0.207 175.020 174.900 -0.146 0.000 0.979 83 G CA 0.050 45.092 45.100 -0.097 0.000 0.650 83 G HN 0.930 nan 8.290 nan 0.000 0.529 84 A N 0.275 123.007 122.820 -0.147 0.000 2.313 84 A HA 0.678 4.998 4.320 -0.000 0.000 0.261 84 A C 0.236 177.629 177.584 -0.319 0.000 1.090 84 A CA -0.154 51.808 52.037 -0.124 0.000 0.807 84 A CB 0.356 19.315 19.000 -0.067 0.000 1.055 84 A HN 0.496 nan 8.150 nan 0.000 0.492 85 H N -0.097 118.959 119.070 -0.022 0.000 2.495 85 H HA 0.526 5.082 4.556 -0.000 0.000 0.348 85 H C -1.378 173.895 175.328 -0.093 0.000 1.113 85 H CA -0.396 55.627 56.048 -0.043 0.000 1.195 85 H CB 1.720 31.487 29.762 0.008 0.000 1.521 85 H HN 0.521 nan 8.280 nan 0.000 0.509 86 L N 3.277 124.431 121.223 -0.115 0.000 2.376 86 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 86 L C -1.031 175.631 176.870 -0.347 0.000 0.987 86 L CA -0.308 54.342 54.840 -0.317 0.000 0.828 86 L CB 1.404 43.133 42.059 -0.550 0.000 1.249 86 L HN 0.535 nan 8.230 nan 0.000 0.409 87 N N 3.256 121.705 118.700 -0.418 0.000 2.509 87 N HA 0.948 5.688 4.740 -0.000 0.000 0.280 87 N C -1.694 173.714 175.510 -0.171 0.000 1.306 87 N CA -0.059 52.804 53.050 -0.312 0.000 0.782 87 N CB 2.397 40.581 38.487 -0.506 0.000 1.493 87 N HN 0.887 nan 8.380 nan 0.000 0.498 88 A N 0.389 123.217 122.820 0.014 0.000 2.587 88 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 88 A C -2.028 175.565 177.584 0.016 0.000 1.087 88 A CA -0.518 51.473 52.037 -0.076 0.000 0.692 88 A CB 0.822 19.774 19.000 -0.081 0.000 1.291 88 A HN 0.752 nan 8.150 nan 0.000 0.407 89 Y N -1.421 118.770 120.300 -0.182 0.000 2.609 89 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 89 Y C -0.755 175.094 175.900 -0.084 0.000 1.129 89 Y CA -0.953 57.111 58.100 -0.061 0.000 1.040 89 Y CB 1.328 39.822 38.460 0.057 0.000 1.310 89 Y HN 0.621 nan 8.280 nan 0.000 0.460 90 S N 1.503 117.321 115.700 0.197 0.000 2.677 90 S HA 0.557 5.027 4.470 -0.000 0.000 0.283 90 S C -0.466 174.281 174.600 0.244 0.000 1.159 90 S CA -0.559 57.731 58.200 0.150 0.000 1.001 90 S CB 1.347 64.628 63.200 0.136 0.000 1.032 90 S HN 1.015 nan 8.310 nan 0.000 0.487 91 T N 0.070 114.790 114.554 0.277 0.000 2.888 91 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 91 T C 1.021 175.826 174.700 0.174 0.000 1.013 91 T CA -0.938 61.314 62.100 0.254 0.000 0.938 91 T CB 0.662 69.758 68.868 0.380 0.000 1.298 91 T HN 0.469 nan 8.240 nan 0.000 0.580 92 R N -0.166 120.421 120.500 0.144 0.000 2.235 92 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 92 R C 1.836 178.156 176.300 0.033 0.000 1.059 92 R CA 1.072 57.182 56.100 0.017 0.000 0.997 92 R CB -0.028 30.160 30.300 -0.187 0.000 0.884 92 R HN 0.739 nan 8.270 nan 0.000 0.462 93 E N -1.141 119.119 120.200 0.100 0.000 2.508 93 E HA 0.097 4.447 4.350 -0.000 0.000 0.217 93 E C -0.683 175.744 176.600 -0.288 0.000 0.896 93 E CA 0.048 56.411 56.400 -0.061 0.000 1.118 93 E CB 0.707 30.368 29.700 -0.065 0.000 1.133 93 E HN 0.299 nan 8.360 nan 0.000 0.526 94 H N -1.264 117.951 119.070 0.242 0.000 2.894 94 H HA 0.395 4.951 4.556 -0.000 0.000 0.367 94 H C -1.283 174.047 175.328 0.005 0.000 1.144 94 H CA -0.771 55.363 56.048 0.143 0.000 1.180 94 H CB 2.265 32.166 29.762 0.230 0.000 1.758 94 H HN -0.168 nan 8.280 nan 0.000 0.541 95 T N 1.750 116.274 114.554 -0.050 0.000 2.848 95 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 95 T C -0.809 173.469 174.700 -0.704 0.000 0.995 95 T CA -0.776 61.108 62.100 -0.360 0.000 0.970 95 T CB 1.485 70.212 68.868 -0.236 0.000 0.976 95 T HN 0.705 nan 8.240 nan 0.000 0.441 96 A N 2.679 124.801 122.820 -1.162 0.000 2.422 96 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 96 A C -1.938 174.962 177.584 -1.139 0.000 1.041 96 A CA -0.804 50.382 52.037 -1.418 0.000 0.708 96 A CB 1.124 18.817 19.000 -2.179 0.000 1.257 96 A HN 0.797 nan 8.150 nan 0.000 0.414 97 Y N 1.342 121.323 120.300 -0.531 0.000 2.331 97 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 97 Y C -0.435 175.371 175.900 -0.158 0.000 0.960 97 Y CA -0.527 57.446 58.100 -0.212 0.000 1.130 97 Y CB 1.534 39.996 38.460 0.003 0.000 1.164 97 Y HN 0.725 nan 8.280 nan 0.000 0.458 98 Y N 0.737 121.054 120.300 0.028 0.000 2.545 98 Y HA 0.884 5.434 4.550 -0.000 0.000 0.348 98 Y C -1.491 174.461 175.900 0.087 0.000 1.002 98 Y CA -2.168 55.969 58.100 0.063 0.000 1.039 98 Y CB 1.384 39.910 38.460 0.110 0.000 1.271 98 Y HN 0.413 nan 8.280 nan 0.000 0.467 99 I N 3.300 124.027 120.570 0.262 0.000 2.406 99 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 99 I C -0.873 175.393 176.117 0.248 0.000 0.999 99 I CA -1.035 60.359 61.300 0.156 0.000 1.124 99 I CB 1.926 39.963 38.000 0.062 0.000 1.289 99 I HN 0.581 nan 8.210 nan 0.000 0.441 100 K N 5.641 126.189 120.400 0.247 0.000 2.262 100 K HA 0.768 5.088 4.320 -0.000 0.000 0.282 100 K C -0.535 176.157 176.600 0.154 0.000 1.066 100 K CA -0.214 56.203 56.287 0.216 0.000 0.901 100 K CB 1.663 34.307 32.500 0.239 0.000 1.089 100 K HN 0.732 nan 8.250 nan 0.000 0.476 101 A N 3.009 125.898 122.820 0.114 0.000 2.583 101 A HA 0.496 4.816 4.320 -0.000 0.000 0.289 101 A C -0.969 176.654 177.584 0.065 0.000 1.151 101 A CA -0.911 51.171 52.037 0.074 0.000 0.695 101 A CB 0.695 19.724 19.000 0.048 0.000 1.290 101 A HN 0.603 nan 8.150 nan 0.000 0.419 102 L N 1.078 122.329 121.223 0.046 0.000 2.506 102 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 102 L C 1.615 178.508 176.870 0.040 0.000 1.228 102 L CA -0.166 54.697 54.840 0.039 0.000 0.850 102 L CB 0.592 42.667 42.059 0.027 0.000 1.110 102 L HN 0.907 nan 8.230 nan 0.000 0.496 103 S N 1.287 117.010 115.700 0.038 0.000 2.370 103 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 103 S C 1.715 176.336 174.600 0.035 0.000 1.033 103 S CA 1.882 60.105 58.200 0.039 0.000 1.011 103 S CB -0.159 63.061 63.200 0.035 0.000 0.852 103 S HN 0.730 nan 8.310 nan 0.000 0.457 104 K N 1.088 121.505 120.400 0.029 0.000 2.280 104 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 104 K C 0.772 177.387 176.600 0.025 0.000 1.047 104 K CA 1.516 57.818 56.287 0.025 0.000 0.942 104 K CB -0.140 32.372 32.500 0.019 0.000 0.739 104 K HN 0.173 nan 8.250 nan 0.000 0.457 105 D N 0.818 121.233 120.400 0.025 0.000 2.340 105 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 105 D C 1.539 177.855 176.300 0.028 0.000 1.039 105 D CA 0.104 54.116 54.000 0.020 0.000 0.866 105 D CB 0.236 41.044 40.800 0.012 0.000 0.913 105 D HN 0.157 nan 8.370 nan 0.000 0.523 106 L N 1.838 123.085 121.223 0.041 0.000 2.081 106 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 106 L C -0.779 176.127 176.870 0.059 0.000 1.080 106 L CA 1.899 56.772 54.840 0.055 0.000 0.754 106 L CB -0.991 41.105 42.059 0.061 0.000 0.893 106 L HN 0.004 nan 8.230 nan 0.000 0.433 107 P HA -0.237 nan 4.420 nan 0.000 0.215 107 P C 1.337 178.650 177.300 0.023 0.000 1.157 107 P CA 1.667 64.811 63.100 0.073 0.000 0.874 107 P CB 0.026 31.766 31.700 0.067 0.000 0.790 108 K N -0.195 120.201 120.400 -0.006 0.000 2.167 108 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 108 K C 2.181 178.744 176.600 -0.063 0.000 1.052 108 K CA 1.081 57.337 56.287 -0.052 0.000 0.956 108 K CB -0.956 31.521 32.500 -0.039 0.000 0.735 108 K HN -0.062 nan 8.250 nan 0.000 0.451 109 A N 0.069 122.879 122.820 -0.017 0.000 1.877 109 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 109 A C 2.225 179.822 177.584 0.022 0.000 1.186 109 A CA 1.912 53.952 52.037 0.005 0.000 0.620 109 A CB -0.827 18.198 19.000 0.043 0.000 0.822 109 A HN 0.099 nan 8.150 nan 0.000 0.443 110 V N -0.033 119.911 119.914 0.049 0.000 2.358 110 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 110 V C 2.514 178.581 176.094 -0.045 0.000 1.047 110 V CA 2.246 64.621 62.300 0.125 0.000 1.035 110 V CB -0.761 31.195 31.823 0.222 0.000 0.658 110 V HN 0.747 nan 8.190 nan 0.000 0.452 111 E N 0.076 120.089 120.200 -0.313 0.000 2.085 111 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 111 E C 2.200 178.610 176.600 -0.317 0.000 0.994 111 E CA 1.579 57.604 56.400 -0.625 0.000 0.801 111 E CB -0.126 29.206 29.700 -0.614 0.000 0.743 111 E HN 0.571 nan 8.360 nan 0.000 0.453 112 L N 0.317 121.431 121.223 -0.182 0.000 2.093 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 112 L C 2.545 179.356 176.870 -0.098 0.000 1.085 112 L CA 0.588 55.351 54.840 -0.129 0.000 0.755 112 L CB -0.273 41.722 42.059 -0.106 0.000 0.904 112 L HN 0.204 nan 8.230 nan 0.000 0.435 113 L N -0.363 120.837 121.223 -0.039 0.000 2.083 113 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 113 L C 2.862 179.717 176.870 -0.026 0.000 1.083 113 L CA 1.128 56.000 54.840 0.052 0.000 0.752 113 L CB -0.695 41.496 42.059 0.220 0.000 0.899 113 L HN 0.226 nan 8.230 nan 0.000 0.433 114 A N -0.284 122.378 122.820 -0.263 0.000 1.877 114 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 114 A C 2.045 179.426 177.584 -0.339 0.000 1.186 114 A CA 2.092 53.718 52.037 -0.686 0.000 0.620 114 A CB -0.622 17.866 19.000 -0.853 0.000 0.822 114 A HN 0.374 nan 8.150 nan 0.000 0.443 115 D N -0.133 120.133 120.400 -0.224 0.000 2.117 115 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 115 D C 1.769 178.010 176.300 -0.097 0.000 0.987 115 D CA 1.274 55.191 54.000 -0.139 0.000 0.829 115 D CB -0.252 40.479 40.800 -0.115 0.000 0.961 115 D HN 0.467 nan 8.370 nan 0.000 0.460 116 I N -0.355 120.161 120.570 -0.090 0.000 2.163 116 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 116 I C 2.491 178.540 176.117 -0.112 0.000 1.085 116 I CA 0.672 61.918 61.300 -0.090 0.000 1.347 116 I CB -0.148 37.813 38.000 -0.065 0.000 1.044 116 I HN -0.063 nan 8.210 nan 0.000 0.408 117 V N -0.275 119.600 119.914 -0.065 0.000 3.041 117 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 117 V C 1.884 178.078 176.094 0.167 0.000 1.105 117 V CA 1.699 64.047 62.300 0.080 0.000 1.125 117 V CB -0.078 31.841 31.823 0.159 0.000 0.730 117 V HN 0.491 nan 8.190 nan 0.000 0.479 118 Q N -1.045 118.778 119.800 0.039 0.000 2.422 118 Q HA 0.217 4.557 4.340 -0.000 0.000 0.255 118 Q C 0.566 176.570 176.000 0.007 0.000 0.864 118 Q CA 0.385 56.213 55.803 0.041 0.000 0.968 118 Q CB 0.511 29.239 28.738 -0.017 0.000 1.130 118 Q HN 0.583 nan 8.270 nan 0.000 0.556 119 N N -0.111 118.575 118.700 -0.025 0.000 2.541 119 N HA 0.166 4.906 4.740 -0.000 0.000 0.297 119 N C -1.275 174.214 175.510 -0.035 0.000 1.503 119 N CA -0.189 52.843 53.050 -0.030 0.000 0.919 119 N CB 1.157 39.621 38.487 -0.039 0.000 1.305 119 N HN 0.070 nan 8.380 nan 0.000 0.501 120 C N 1.188 120.464 119.300 -0.039 0.000 2.677 120 C HA 0.090 4.550 4.460 -0.000 0.000 0.398 120 C C 1.014 175.982 174.990 -0.038 0.000 1.378 120 C CA -0.017 58.972 59.018 -0.048 0.000 1.543 120 C CB -1.750 25.948 27.740 -0.070 0.000 2.356 120 C HN 0.395 nan 8.230 nan 0.000 0.609 121 S N 6.075 121.759 115.700 -0.028 0.000 3.829 121 S HA 0.151 4.621 4.470 -0.000 0.000 0.250 121 S C 0.545 175.135 174.600 -0.017 0.000 1.263 121 S CA -0.172 58.016 58.200 -0.021 0.000 0.955 121 S CB -0.487 62.704 63.200 -0.015 0.000 1.611 121 S HN 0.712 nan 8.310 nan 0.000 0.483 122 L N 3.159 124.368 121.223 -0.024 0.000 2.697 122 L HA 0.166 4.506 4.340 -0.000 0.000 0.239 122 L C 0.907 177.769 176.870 -0.014 0.000 1.430 122 L CA 0.079 54.907 54.840 -0.020 0.000 1.193 122 L CB -0.719 41.317 42.059 -0.039 0.000 1.516 122 L HN 0.459 nan 8.230 nan 0.000 0.439 123 E N 0.655 120.853 120.200 -0.005 0.000 2.415 123 E HA -0.106 4.243 4.350 -0.000 0.000 0.260 123 E C 0.724 177.327 176.600 0.004 0.000 1.016 123 E CA -0.163 56.235 56.400 -0.002 0.000 0.924 123 E CB 0.558 30.258 29.700 0.001 0.000 0.961 123 E HN 0.344 nan 8.360 nan 0.000 0.459 124 D N 2.404 122.802 120.400 -0.003 0.000 2.228 124 D HA -0.174 4.466 4.640 -0.000 0.000 0.203 124 D C 1.705 178.013 176.300 0.013 0.000 0.988 124 D CA 1.639 55.638 54.000 -0.002 0.000 0.864 124 D CB 0.119 40.912 40.800 -0.012 0.000 0.928 124 D HN 0.492 nan 8.370 nan 0.000 0.469 125 S N 0.250 115.957 115.700 0.012 0.000 2.383 125 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 125 S C 1.970 176.586 174.600 0.027 0.000 1.026 125 S CA 0.816 59.026 58.200 0.016 0.000 0.981 125 S CB -0.177 63.029 63.200 0.010 0.000 0.818 125 S HN 0.061 nan 8.310 nan 0.000 0.472 126 Q N 1.481 121.299 119.800 0.031 0.000 2.137 126 Q HA 0.126 4.466 4.340 -0.000 0.000 0.198 126 Q C 2.035 178.081 176.000 0.077 0.000 0.960 126 Q CA 1.296 57.123 55.803 0.041 0.000 0.847 126 Q CB -0.622 28.136 28.738 0.032 0.000 0.915 126 Q HN 0.798 nan 8.270 nan 0.000 0.448 127 I N -0.666 119.966 120.570 0.105 0.000 2.361 127 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 127 I C 1.777 178.038 176.117 0.239 0.000 1.133 127 I CA 1.657 63.094 61.300 0.228 0.000 1.413 127 I CB -0.125 37.946 38.000 0.118 0.000 1.073 127 I HN 0.059 nan 8.210 nan 0.000 0.424 128 E N 1.080 121.351 120.200 0.117 0.000 2.107 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 128 E C 2.147 178.781 176.600 0.057 0.000 0.982 128 E CA 1.209 57.661 56.400 0.087 0.000 0.809 128 E CB -0.084 29.644 29.700 0.047 0.000 0.756 128 E HN 0.494 nan 8.360 nan 0.000 0.459 129 K N 0.025 120.449 120.400 0.040 0.000 2.097 129 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 129 K C 1.754 178.342 176.600 -0.020 0.000 1.050 129 K CA 1.115 57.409 56.287 0.013 0.000 0.938 129 K CB 0.129 32.637 32.500 0.014 0.000 0.718 129 K HN -0.012 nan 8.250 nan 0.000 0.442 130 E N 0.307 120.485 120.200 -0.036 0.000 2.208 130 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 130 E C 1.771 178.137 176.600 -0.391 0.000 0.988 130 E CA 0.722 57.000 56.400 -0.203 0.000 0.828 130 E CB -0.059 29.496 29.700 -0.243 0.000 0.763 130 E HN 0.214 nan 8.360 nan 0.000 0.478 131 R N 0.876 121.277 120.500 -0.165 0.000 2.096 131 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 131 R C 1.441 177.676 176.300 -0.107 0.000 1.139 131 R CA 1.916 57.969 56.100 -0.079 0.000 0.952 131 R CB 0.018 30.397 30.300 0.132 0.000 0.854 131 R HN 0.047 nan 8.270 nan 0.000 0.436 132 D N -0.356 120.006 120.400 -0.064 0.000 2.117 132 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 132 D C 1.991 178.254 176.300 -0.062 0.000 0.982 132 D CA 1.149 55.122 54.000 -0.044 0.000 0.828 132 D CB -0.205 40.584 40.800 -0.018 0.000 0.967 132 D HN 0.104 nan 8.370 nan 0.000 0.464 133 V N 1.361 121.224 119.914 -0.085 0.000 2.255 133 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 133 V C 2.548 178.591 176.094 -0.084 0.000 1.051 133 V CA 1.294 63.561 62.300 -0.055 0.000 1.018 133 V CB -0.407 31.410 31.823 -0.010 0.000 0.641 133 V HN 0.162 nan 8.190 nan 0.000 0.445 134 I N -0.751 119.653 120.570 -0.276 0.000 2.252 134 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 134 I C 2.352 178.418 176.117 -0.084 0.000 1.102 134 I CA 1.468 62.602 61.300 -0.276 0.000 1.385 134 I CB -0.309 37.339 38.000 -0.586 0.000 1.064 134 I HN 0.235 nan 8.210 nan 0.000 0.414 135 L N -0.053 121.119 121.223 -0.085 0.000 2.083 135 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 135 L C 2.710 179.574 176.870 -0.010 0.000 1.083 135 L CA 1.171 55.993 54.840 -0.031 0.000 0.752 135 L CB -0.433 41.614 42.059 -0.021 0.000 0.899 135 L HN 0.314 nan 8.230 nan 0.000 0.433 136 Q N 0.033 119.828 119.800 -0.009 0.000 2.119 136 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 136 Q C 2.000 178.013 176.000 0.022 0.000 0.972 136 Q CA 1.415 57.222 55.803 0.007 0.000 0.847 136 Q CB -0.046 28.696 28.738 0.008 0.000 0.903 136 Q HN 0.561 nan 8.270 nan 0.000 0.433 137 E N -0.066 120.158 120.200 0.040 0.000 2.268 137 E HA -0.093 4.256 4.350 -0.000 0.000 0.195 137 E C 2.016 178.641 176.600 0.041 0.000 0.995 137 E CA 0.326 56.769 56.400 0.071 0.000 0.836 137 E CB 0.043 29.840 29.700 0.162 0.000 0.763 137 E HN 0.290 nan 8.360 nan 0.000 0.491 138 L N 0.314 121.548 121.223 0.019 0.000 2.109 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 138 L C 2.558 179.426 176.870 -0.004 0.000 1.086 138 L CA 1.034 55.870 54.840 -0.007 0.000 0.760 138 L CB -0.190 41.861 42.059 -0.013 0.000 0.910 138 L HN 0.123 nan 8.230 nan 0.000 0.437 139 Q N 0.052 119.856 119.800 0.006 0.000 2.172 139 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 139 Q C 2.055 178.062 176.000 0.012 0.000 0.964 139 Q CA 1.244 57.054 55.803 0.011 0.000 0.855 139 Q CB 0.187 28.933 28.738 0.014 0.000 0.918 139 Q HN 0.392 nan 8.270 nan 0.000 0.444 140 E N -0.296 119.912 120.200 0.014 0.000 2.047 140 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 140 E C 1.619 178.223 176.600 0.006 0.000 0.987 140 E CA 1.124 57.533 56.400 0.015 0.000 0.799 140 E CB 0.019 29.734 29.700 0.024 0.000 0.752 140 E HN 0.402 nan 8.360 nan 0.000 0.449 141 N N 1.266 119.964 118.700 -0.003 0.000 2.166 141 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 141 N C 1.211 176.702 175.510 -0.033 0.000 1.019 141 N CA 1.030 54.066 53.050 -0.024 0.000 0.856 141 N CB -0.390 38.070 38.487 -0.046 0.000 0.993 141 N HN 0.116 nan 8.380 nan 0.000 0.426 142 D N -0.348 120.038 120.400 -0.024 0.000 2.203 142 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 142 D C 1.619 177.933 176.300 0.024 0.000 0.997 142 D CA 1.466 55.458 54.000 -0.013 0.000 0.863 142 D CB -0.481 40.325 40.800 0.010 0.000 0.928 142 D HN 0.486 nan 8.370 nan 0.000 0.458 143 T N -2.969 111.594 114.554 0.016 0.000 3.113 143 T HA 0.023 4.373 4.350 -0.000 0.000 0.256 143 T C 1.031 175.729 174.700 -0.004 0.000 1.131 143 T CA -0.006 62.103 62.100 0.015 0.000 1.074 143 T CB 0.059 68.933 68.868 0.010 0.000 0.944 143 T HN -0.009 nan 8.240 nan 0.000 0.516 144 S N 1.214 116.908 115.700 -0.011 0.000 2.592 144 S HA 0.384 4.854 4.470 -0.000 0.000 0.305 144 S C 1.244 175.809 174.600 -0.058 0.000 1.118 144 S CA -0.784 57.399 58.200 -0.028 0.000 1.075 144 S CB -0.167 63.020 63.200 -0.021 0.000 1.107 144 S HN 0.363 nan 8.310 nan 0.000 0.503 145 M N 3.081 122.588 119.600 -0.154 0.000 2.143 145 M HA -0.162 4.318 4.480 -0.000 0.000 0.258 145 M C 2.581 178.728 176.300 -0.254 0.000 1.071 145 M CA 1.529 56.641 55.300 -0.313 0.000 1.088 145 M CB -0.330 31.731 32.600 -0.899 0.000 1.360 145 M HN 0.639 nan 8.290 nan 0.000 0.404 146 R N 0.751 121.179 120.500 -0.121 0.000 2.073 146 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 146 R C 1.286 177.636 176.300 0.083 0.000 1.134 146 R CA 2.231 58.417 56.100 0.143 0.000 0.952 146 R CB -0.455 29.953 30.300 0.181 0.000 0.850 146 R HN 0.332 nan 8.270 nan 0.000 0.433 147 D N -0.305 120.087 120.400 -0.013 0.000 2.144 147 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 147 D C 1.894 178.157 176.300 -0.062 0.000 0.984 147 D CA 1.013 54.984 54.000 -0.047 0.000 0.834 147 D CB 0.157 40.915 40.800 -0.069 0.000 0.955 147 D HN 0.029 nan 8.370 nan 0.000 0.465 148 V N 0.016 119.848 119.914 -0.138 0.000 2.244 148 V HA -0.202 3.917 4.120 -0.000 0.000 0.244 148 V C 2.469 178.334 176.094 -0.381 0.000 1.042 148 V CA 1.182 63.244 62.300 -0.398 0.000 1.006 148 V CB -0.535 30.959 31.823 -0.548 0.000 0.641 148 V HN 0.093 nan 8.190 nan 0.000 0.446 149 V N -0.767 119.073 119.914 -0.123 0.000 2.469 149 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 149 V C 2.179 178.286 176.094 0.022 0.000 1.064 149 V CA 2.057 64.365 62.300 0.015 0.000 1.066 149 V CB -0.957 30.959 31.823 0.155 0.000 0.667 149 V HN 0.429 nan 8.190 nan 0.000 0.461 150 F N 0.461 120.392 119.950 -0.031 0.000 2.234 150 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 150 F C 2.387 178.325 175.800 0.229 0.000 1.089 150 F CA 1.185 59.217 58.000 0.054 0.000 1.343 150 F CB -0.449 38.529 39.000 -0.037 0.000 1.040 150 F HN 0.148 nan 8.300 nan 0.000 0.498 151 N N -0.556 118.285 118.700 0.235 0.000 2.142 151 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 151 N C 1.875 177.552 175.510 0.279 0.000 1.023 151 N CA 1.222 54.374 53.050 0.171 0.000 0.852 151 N CB -0.643 37.852 38.487 0.013 0.000 0.998 151 N HN 0.163 nan 8.380 nan 0.000 0.424 152 Y N 1.111 121.448 120.300 0.061 0.000 2.165 152 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 152 Y C 2.311 178.218 175.900 0.012 0.000 1.155 152 Y CA 0.352 58.460 58.100 0.013 0.000 1.164 152 Y CB -1.004 37.440 38.460 -0.028 0.000 0.978 152 Y HN 0.008 nan 8.280 nan 0.000 0.513 153 L N -0.472 120.854 121.223 0.173 0.000 2.046 153 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 153 L C 2.160 179.011 176.870 -0.032 0.000 1.077 153 L CA 1.900 56.744 54.840 0.007 0.000 0.747 153 L CB -0.750 41.233 42.059 -0.126 0.000 0.896 153 L HN 0.158 nan 8.230 nan 0.000 0.432 154 H N -0.917 118.224 119.070 0.119 0.000 2.353 154 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 154 H C 2.185 177.609 175.328 0.161 0.000 1.090 154 H CA 1.525 57.708 56.048 0.225 0.000 1.327 154 H CB -0.300 29.625 29.762 0.271 0.000 1.383 154 H HN 0.491 nan 8.280 nan 0.000 0.508 155 A N -0.738 122.214 122.820 0.220 0.000 1.930 155 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 155 A C 2.418 180.008 177.584 0.010 0.000 1.175 155 A CA 2.136 54.244 52.037 0.118 0.000 0.627 155 A CB -0.772 18.290 19.000 0.103 0.000 0.815 155 A HN 0.458 nan 8.150 nan 0.000 0.443 156 T N -1.432 113.088 114.554 -0.057 0.000 2.976 156 T HA 0.257 4.607 4.350 -0.000 0.000 0.257 156 T C 2.004 176.527 174.700 -0.296 0.000 1.051 156 T CA 1.340 63.348 62.100 -0.152 0.000 1.141 156 T CB -0.337 68.448 68.868 -0.140 0.000 0.881 156 T HN 0.462 nan 8.240 nan 0.000 0.461 157 A N 0.409 122.964 122.820 -0.441 0.000 1.930 157 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 157 A C 1.226 178.296 177.584 -0.855 0.000 1.175 157 A CA 1.101 52.585 52.037 -0.922 0.000 0.627 157 A CB -0.582 17.770 19.000 -1.079 0.000 0.815 157 A HN 0.563 nan 8.150 nan 0.000 0.443 158 F N 0.473 120.340 119.950 -0.139 0.000 2.750 158 F HA 0.273 4.800 4.527 -0.000 0.000 0.297 158 F C 0.545 176.309 175.800 -0.060 0.000 1.138 158 F CA -0.868 57.095 58.000 -0.062 0.000 1.346 158 F CB -0.612 38.389 39.000 0.001 0.000 0.965 158 F HN 0.171 nan 8.300 nan 0.000 0.514 159 Q N 0.866 120.670 119.800 0.006 0.000 3.520 159 Q HA -0.004 4.336 4.340 -0.000 0.000 0.395 159 Q C 1.511 177.521 176.000 0.016 0.000 1.035 159 Q CA 1.321 57.113 55.803 -0.017 0.000 1.260 159 Q CB -0.128 28.562 28.738 -0.080 0.000 1.061 159 Q HN 0.796 nan 8.270 nan 0.000 0.469 160 G N 2.056 110.866 108.800 0.018 0.000 2.184 160 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 160 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 160 G C 0.248 175.163 174.900 0.025 0.000 0.975 160 G CA 0.578 45.687 45.100 0.015 0.000 0.642 160 G HN 0.790 nan 8.290 nan 0.000 0.536 161 T N -2.753 111.830 114.554 0.047 0.000 2.952 161 T HA 0.703 5.053 4.350 -0.000 0.000 0.286 161 T C -1.159 173.535 174.700 -0.009 0.000 1.024 161 T CA -1.097 61.018 62.100 0.026 0.000 1.029 161 T CB 2.675 71.575 68.868 0.054 0.000 1.094 161 T HN -0.114 nan 8.240 nan 0.000 0.515 162 P HA 0.035 nan 4.420 nan 0.000 0.222 162 P C 1.373 178.597 177.300 -0.127 0.000 1.147 162 P CA 0.154 63.205 63.100 -0.082 0.000 0.790 162 P CB 0.019 31.651 31.700 -0.114 0.000 0.780 163 L N -0.606 120.493 121.223 -0.207 0.000 2.291 163 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 163 L C 2.166 179.023 176.870 -0.022 0.000 1.120 163 L CA 1.115 55.751 54.840 -0.340 0.000 0.799 163 L CB -1.592 39.942 42.059 -0.875 0.000 0.925 163 L HN -0.104 nan 8.230 nan 0.000 0.446 164 A N -1.315 121.570 122.820 0.109 0.000 2.019 164 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 164 A C 1.221 178.871 177.584 0.111 0.000 1.164 164 A CA 0.468 52.616 52.037 0.185 0.000 0.644 164 A CB -0.471 18.605 19.000 0.127 0.000 0.805 164 A HN 0.537 nan 8.150 nan 0.000 0.449 165 Q N 0.952 120.774 119.800 0.036 0.000 2.373 165 Q HA 0.383 4.723 4.340 -0.000 0.000 0.255 165 Q C 0.335 176.322 176.000 -0.022 0.000 0.980 165 Q CA 0.028 55.835 55.803 0.007 0.000 0.882 165 Q CB 0.697 29.428 28.738 -0.010 0.000 1.249 165 Q HN 0.543 nan 8.270 nan 0.000 0.438 166 S N 0.120 115.800 115.700 -0.033 0.000 2.632 166 S HA 0.162 4.632 4.470 -0.000 0.000 0.267 166 S C 1.016 175.558 174.600 -0.098 0.000 1.276 166 S CA -0.890 57.261 58.200 -0.082 0.000 0.998 166 S CB 0.970 64.119 63.200 -0.084 0.000 0.953 166 S HN 0.446 nan 8.310 nan 0.000 0.547 167 V N 1.719 121.551 119.914 -0.136 0.000 2.358 167 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 167 V C 2.646 178.626 176.094 -0.189 0.000 1.047 167 V CA 1.983 64.213 62.300 -0.117 0.000 1.035 167 V CB -1.014 30.755 31.823 -0.091 0.000 0.658 167 V HN 0.980 nan 8.190 nan 0.000 0.452 168 E N 1.028 120.990 120.200 -0.397 0.000 2.358 168 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 168 E C 1.244 177.757 176.600 -0.146 0.000 1.010 168 E CA 0.918 56.997 56.400 -0.535 0.000 0.856 168 E CB -0.399 28.780 29.700 -0.869 0.000 0.795 168 E HN 0.609 nan 8.360 nan 0.000 0.504 169 G N 2.751 111.495 108.800 -0.093 0.000 2.814 169 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.677 169 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.677 169 G C -2.677 172.209 174.900 -0.023 0.000 1.429 169 G CA -0.331 44.753 45.100 -0.027 0.000 0.868 169 G HN 0.192 nan 8.290 nan 0.000 0.553 170 P HA 0.347 nan 4.420 nan 0.000 0.276 170 P C 1.175 178.482 177.300 0.012 0.000 1.252 170 P CA 0.229 63.331 63.100 0.002 0.000 0.802 170 P CB 1.124 32.828 31.700 0.006 0.000 1.035 171 S N 0.530 116.236 115.700 0.011 0.000 2.374 171 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 171 S C 1.755 176.370 174.600 0.025 0.000 1.037 171 S CA 1.762 59.971 58.200 0.017 0.000 1.024 171 S CB -0.825 62.382 63.200 0.013 0.000 0.861 171 S HN 0.585 nan 8.310 nan 0.000 0.456 172 E N 1.931 122.143 120.200 0.019 0.000 2.110 172 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 172 E C 1.624 178.238 176.600 0.023 0.000 0.988 172 E CA 1.061 57.472 56.400 0.018 0.000 0.804 172 E CB -0.300 29.407 29.700 0.010 0.000 0.745 172 E HN 0.387 nan 8.360 nan 0.000 0.458 173 N N -0.716 118.000 118.700 0.027 0.000 2.396 173 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 173 N C 1.515 177.066 175.510 0.069 0.000 1.028 173 N CA 0.772 53.840 53.050 0.030 0.000 0.893 173 N CB 0.043 38.544 38.487 0.024 0.000 0.967 173 N HN 0.076 nan 8.380 nan 0.000 0.440 174 V N 0.472 120.449 119.914 0.105 0.000 2.407 174 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 174 V C 2.294 178.501 176.094 0.188 0.000 1.041 174 V CA 1.165 63.590 62.300 0.208 0.000 1.040 174 V CB -0.269 31.622 31.823 0.113 0.000 0.671 174 V HN 0.122 nan 8.190 nan 0.000 0.455 175 R N 0.804 121.359 120.500 0.091 0.000 2.115 175 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 175 R C 2.108 178.432 176.300 0.040 0.000 1.111 175 R CA 1.571 57.708 56.100 0.062 0.000 0.976 175 R CB -0.032 30.289 30.300 0.035 0.000 0.870 175 R HN 0.700 nan 8.270 nan 0.000 0.445 176 K N -1.571 118.841 120.400 0.019 0.000 2.373 176 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 176 K C -0.273 176.292 176.600 -0.059 0.000 1.054 176 K CA -0.319 55.959 56.287 -0.015 0.000 1.065 176 K CB 0.401 32.894 32.500 -0.012 0.000 0.886 176 K HN -0.127 nan 8.250 nan 0.000 0.546 177 L N 3.208 124.374 121.223 -0.096 0.000 2.499 177 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 177 L C 0.109 176.812 176.870 -0.278 0.000 1.195 177 L CA 0.559 55.267 54.840 -0.219 0.000 0.882 177 L CB 0.879 42.717 42.059 -0.370 0.000 1.133 177 L HN 0.494 nan 8.230 nan 0.000 0.483 178 S N 4.349 119.911 115.700 -0.229 0.000 2.718 178 S HA 0.495 4.965 4.470 -0.000 0.000 0.300 178 S C 1.140 175.610 174.600 -0.217 0.000 1.117 178 S CA -0.773 57.312 58.200 -0.191 0.000 1.002 178 S CB 1.426 64.558 63.200 -0.113 0.000 1.092 178 S HN 0.620 nan 8.310 nan 0.000 0.542 179 R N 0.181 120.584 120.500 -0.161 0.000 2.103 179 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 179 R C 2.301 178.536 176.300 -0.110 0.000 1.142 179 R CA 1.730 57.750 56.100 -0.133 0.000 0.960 179 R CB -1.197 29.052 30.300 -0.086 0.000 0.858 179 R HN 0.856 nan 8.270 nan 0.000 0.439 180 A N 1.214 123.980 122.820 -0.089 0.000 1.865 180 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 180 A C 1.767 179.310 177.584 -0.068 0.000 1.191 180 A CA 1.891 53.888 52.037 -0.067 0.000 0.623 180 A CB -0.646 18.323 19.000 -0.052 0.000 0.826 180 A HN 0.319 nan 8.150 nan 0.000 0.444 181 D N -0.259 120.087 120.400 -0.090 0.000 2.133 181 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 181 D C 1.900 178.147 176.300 -0.088 0.000 0.997 181 D CA 1.295 55.243 54.000 -0.087 0.000 0.840 181 D CB -0.270 40.453 40.800 -0.128 0.000 0.947 181 D HN 0.417 nan 8.370 nan 0.000 0.452 182 L N 0.333 121.466 121.223 -0.149 0.000 2.044 182 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 182 L C 2.582 179.414 176.870 -0.062 0.000 1.075 182 L CA 1.256 56.006 54.840 -0.150 0.000 0.747 182 L CB -0.551 41.373 42.059 -0.224 0.000 0.903 182 L HN -0.009 nan 8.230 nan 0.000 0.435 183 T N -1.323 113.193 114.554 -0.064 0.000 2.746 183 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 183 T C 1.780 176.466 174.700 -0.023 0.000 1.039 183 T CA 1.232 63.303 62.100 -0.047 0.000 1.142 183 T CB -0.198 68.641 68.868 -0.047 0.000 0.866 183 T HN 0.278 nan 8.240 nan 0.000 0.444 184 E N 0.505 120.700 120.200 -0.008 0.000 2.038 184 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 184 E C 2.047 178.664 176.600 0.030 0.000 1.000 184 E CA 1.309 57.708 56.400 -0.001 0.000 0.803 184 E CB -0.335 29.366 29.700 0.003 0.000 0.750 184 E HN 0.650 nan 8.360 nan 0.000 0.448 185 Y N 1.391 121.664 120.300 -0.044 0.000 2.128 185 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 185 Y C 2.335 178.245 175.900 0.016 0.000 1.154 185 Y CA 1.485 59.617 58.100 0.055 0.000 1.149 185 Y CB -0.573 37.954 38.460 0.112 0.000 0.976 185 Y HN 0.017 nan 8.280 nan 0.000 0.505 186 L N -0.101 121.222 121.223 0.167 0.000 1.990 186 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 186 L C 2.770 179.563 176.870 -0.127 0.000 1.072 186 L CA 2.493 57.251 54.840 -0.138 0.000 0.755 186 L CB -1.009 40.944 42.059 -0.178 0.000 0.889 186 L HN 0.543 nan 8.230 nan 0.000 0.432 187 S N -1.078 114.570 115.700 -0.087 0.000 2.406 187 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 187 S C 2.009 176.512 174.600 -0.161 0.000 1.020 187 S CA 0.448 58.597 58.200 -0.084 0.000 0.965 187 S CB -0.221 62.943 63.200 -0.059 0.000 0.798 187 S HN 0.360 nan 8.310 nan 0.000 0.488 188 R N -0.462 119.884 120.500 -0.257 0.000 2.200 188 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 188 R C 1.458 177.400 176.300 -0.597 0.000 1.033 188 R CA 0.974 56.808 56.100 -0.444 0.000 1.000 188 R CB -0.160 29.814 30.300 -0.543 0.000 0.906 188 R HN 0.637 nan 8.270 nan 0.000 0.462 189 H N -2.321 116.616 119.070 -0.220 0.000 2.657 189 H HA 0.092 4.648 4.556 -0.000 0.000 0.262 189 H C 0.263 175.592 175.328 0.002 0.000 0.965 189 H CA 0.161 56.068 56.048 -0.236 0.000 1.184 189 H CB 0.193 29.636 29.762 -0.531 0.000 1.443 189 H HN 0.004 nan 8.280 nan 0.000 0.462 190 Y N 2.710 122.975 120.300 -0.058 0.000 3.057 190 Y HA 0.155 4.705 4.550 -0.000 0.000 0.389 190 Y C 0.456 176.367 175.900 0.019 0.000 1.049 190 Y CA -0.220 57.889 58.100 0.015 0.000 1.876 190 Y CB -0.701 37.801 38.460 0.071 0.000 1.918 190 Y HN -0.152 nan 8.280 nan 0.000 0.446 191 K N -0.344 120.091 120.400 0.058 0.000 2.156 191 K HA 0.479 4.799 4.320 -0.000 0.000 0.271 191 K C 1.054 177.714 176.600 0.100 0.000 0.995 191 K CA -0.015 56.245 56.287 -0.045 0.000 0.890 191 K CB 1.770 34.064 32.500 -0.343 0.000 1.073 191 K HN 0.266 nan 8.250 nan 0.000 0.454 192 A N 4.994 128.004 122.820 0.317 0.000 1.927 192 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 192 A C -0.795 176.872 177.584 0.139 0.000 1.185 192 A CA 1.588 53.780 52.037 0.258 0.000 0.639 192 A CB -1.238 17.947 19.000 0.309 0.000 0.820 192 A HN 0.581 nan 8.150 nan 0.000 0.451 193 P HA -0.023 nan 4.420 nan 0.000 0.239 193 P C 0.629 177.955 177.300 0.043 0.000 1.184 193 P CA 0.877 64.021 63.100 0.073 0.000 0.760 193 P CB 0.042 31.785 31.700 0.072 0.000 0.884 194 R N -1.661 118.858 120.500 0.030 0.000 2.629 194 R HA 0.376 4.716 4.340 -0.000 0.000 0.386 194 R C 0.149 176.450 176.300 0.001 0.000 1.071 194 R CA -0.022 56.083 56.100 0.008 0.000 1.104 194 R CB 0.279 30.563 30.300 -0.028 0.000 1.370 194 R HN 0.184 nan 8.270 nan 0.000 0.574 195 M N 0.811 120.422 119.600 0.018 0.000 2.393 195 M HA 0.385 4.865 4.480 -0.000 0.000 0.299 195 M C -1.157 175.149 176.300 0.010 0.000 1.103 195 M CA -0.939 54.368 55.300 0.012 0.000 0.910 195 M CB 2.989 35.600 32.600 0.019 0.000 1.659 195 M HN -0.237 nan 8.290 nan 0.000 0.445 196 V N 4.041 123.981 119.914 0.044 0.000 2.407 196 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 196 V C -0.717 175.409 176.094 0.054 0.000 1.018 196 V CA -0.767 61.553 62.300 0.033 0.000 0.842 196 V CB 1.874 33.718 31.823 0.036 0.000 0.996 196 V HN 0.682 nan 8.190 nan 0.000 0.426 197 L N 5.746 126.929 121.223 -0.067 0.000 2.283 197 L HA 0.742 5.082 4.340 -0.000 0.000 0.287 197 L C 0.424 177.313 176.870 0.032 0.000 1.073 197 L CA 0.412 55.212 54.840 -0.068 0.000 0.822 197 L CB 0.455 42.328 42.059 -0.310 0.000 1.186 197 L HN 0.752 nan 8.230 nan 0.000 0.436 198 A N 4.582 127.486 122.820 0.140 0.000 2.324 198 A HA 0.964 5.284 4.320 -0.000 0.000 0.330 198 A C -0.575 177.083 177.584 0.123 0.000 1.165 198 A CA 0.025 52.105 52.037 0.073 0.000 0.813 198 A CB 1.234 20.183 19.000 -0.086 0.000 1.197 198 A HN 1.056 nan 8.150 nan 0.000 0.484 199 A N 0.390 123.251 122.820 0.070 0.000 2.556 199 A HA 0.946 5.266 4.320 -0.000 0.000 0.294 199 A C -0.565 177.045 177.584 0.044 0.000 1.091 199 A CA -0.025 52.062 52.037 0.084 0.000 0.704 199 A CB 1.526 20.583 19.000 0.094 0.000 1.300 199 A HN 2.549 nan 8.150 nan 0.000 0.406 200 A N 0.117 122.965 122.820 0.045 0.000 2.488 200 A HA 0.959 5.279 4.320 -0.000 0.000 0.295 200 A C 0.107 177.710 177.584 0.031 0.000 1.045 200 A CA 0.424 52.474 52.037 0.023 0.000 0.703 200 A CB 0.897 19.893 19.000 -0.006 0.000 1.271 200 A HN 2.867 nan 8.150 nan 0.000 0.400 201 G N 0.273 109.089 108.800 0.027 0.000 2.260 201 G HA2 0.474 4.434 3.960 -0.000 0.000 0.250 201 G HA3 0.474 4.434 3.960 -0.000 0.000 0.250 201 G C 0.379 175.296 174.900 0.029 0.000 1.340 201 G CA 0.033 45.149 45.100 0.027 0.000 1.056 201 G HN 1.898 nan 8.290 nan 0.000 0.471 202 G N 0.298 109.116 108.800 0.030 0.000 2.789 202 G HA2 0.511 4.471 3.960 -0.000 0.000 0.281 202 G HA3 0.511 4.471 3.960 -0.000 0.000 0.281 202 G C -0.026 174.896 174.900 0.035 0.000 0.708 202 G CA 0.597 45.715 45.100 0.029 0.000 2.067 202 G HN 0.610 nan 8.290 nan 0.000 0.554 203 L N 0.226 121.473 121.223 0.039 0.000 2.260 203 L HA 0.690 5.030 4.340 -0.000 0.000 0.265 203 L C -0.226 176.672 176.870 0.048 0.000 1.015 203 L CA -0.864 54.004 54.840 0.047 0.000 0.826 203 L CB 2.077 44.172 42.059 0.059 0.000 1.373 203 L HN 0.116 nan 8.230 nan 0.000 0.450 204 E N -0.639 119.592 120.200 0.052 0.000 2.265 204 E HA 0.134 4.484 4.350 -0.000 0.000 0.262 204 E C -0.408 176.235 176.600 0.071 0.000 0.889 204 E CA -0.386 56.049 56.400 0.058 0.000 0.789 204 E CB 1.641 31.363 29.700 0.037 0.000 1.221 204 E HN 0.547 nan 8.360 nan 0.000 0.414 205 H N 4.025 123.101 119.070 0.010 0.000 2.426 205 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 205 H C 1.638 176.972 175.328 0.010 0.000 1.107 205 H CA 2.160 58.213 56.048 0.008 0.000 1.298 205 H CB 0.514 30.276 29.762 0.000 0.000 1.377 205 H HN 0.298 nan 8.280 nan 0.000 0.519 206 R N 0.085 120.572 120.500 -0.022 0.000 2.080 206 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 206 R C 2.448 178.702 176.300 -0.077 0.000 1.137 206 R CA 1.874 57.941 56.100 -0.055 0.000 0.943 206 R CB -0.772 29.529 30.300 0.002 0.000 0.846 206 R HN 0.684 nan 8.270 nan 0.000 0.431 207 Q N 0.927 120.706 119.800 -0.036 0.000 2.170 207 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 207 Q C 2.059 178.045 176.000 -0.023 0.000 0.976 207 Q CA 1.363 57.156 55.803 -0.017 0.000 0.858 207 Q CB -0.265 28.479 28.738 0.011 0.000 0.907 207 Q HN 0.259 nan 8.270 nan 0.000 0.433 208 L N -0.032 121.155 121.223 -0.060 0.000 2.044 208 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 208 L C 2.141 178.954 176.870 -0.095 0.000 1.075 208 L CA 1.196 56.005 54.840 -0.053 0.000 0.747 208 L CB -0.542 41.488 42.059 -0.048 0.000 0.903 208 L HN 0.403 nan 8.230 nan 0.000 0.435 209 L N -0.335 120.752 121.223 -0.226 0.000 2.083 209 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 209 L C 2.082 178.904 176.870 -0.080 0.000 1.083 209 L CA 1.819 56.546 54.840 -0.188 0.000 0.752 209 L CB -0.891 41.006 42.059 -0.271 0.000 0.899 209 L HN 0.330 nan 8.230 nan 0.000 0.433 210 D N -0.576 119.784 120.400 -0.067 0.000 2.104 210 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 210 D C 2.281 178.567 176.300 -0.023 0.000 0.994 210 D CA 1.689 55.666 54.000 -0.039 0.000 0.830 210 D CB -0.125 40.657 40.800 -0.030 0.000 0.959 210 D HN 0.360 nan 8.370 nan 0.000 0.452 211 L N 0.485 121.722 121.223 0.024 0.000 2.109 211 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 211 L C 2.536 179.524 176.870 0.197 0.000 1.086 211 L CA 0.938 55.847 54.840 0.115 0.000 0.760 211 L CB -0.282 41.899 42.059 0.203 0.000 0.910 211 L HN -0.051 nan 8.230 nan 0.000 0.437 212 A N -0.481 122.431 122.820 0.154 0.000 1.933 212 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 212 A C 2.219 179.918 177.584 0.192 0.000 1.175 212 A CA 1.871 54.029 52.037 0.202 0.000 0.628 212 A CB -0.457 18.549 19.000 0.009 0.000 0.814 212 A HN 0.395 nan 8.150 nan 0.000 0.444 213 Q N -0.216 119.623 119.800 0.065 0.000 2.172 213 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 213 Q C 2.026 178.012 176.000 -0.023 0.000 0.964 213 Q CA 1.736 57.555 55.803 0.026 0.000 0.855 213 Q CB -0.185 28.547 28.738 -0.011 0.000 0.918 213 Q HN 0.612 nan 8.270 nan 0.000 0.444 214 K N -1.151 119.181 120.400 -0.112 0.000 2.097 214 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 214 K C 1.235 177.590 176.600 -0.408 0.000 1.050 214 K CA 1.326 57.411 56.287 -0.336 0.000 0.938 214 K CB 0.112 32.271 32.500 -0.569 0.000 0.718 214 K HN 0.446 nan 8.250 nan 0.000 0.442 215 H N -2.753 116.350 119.070 0.055 0.000 2.927 215 H HA 0.085 4.641 4.556 -0.000 0.000 0.255 215 H C 1.339 176.545 175.328 -0.204 0.000 0.974 215 H CA 0.261 56.266 56.048 -0.071 0.000 1.199 215 H CB 0.315 30.011 29.762 -0.110 0.000 1.447 215 H HN 0.072 nan 8.280 nan 0.000 0.467 216 F N 1.130 121.141 119.950 0.101 0.000 2.505 216 F HA 0.120 4.647 4.527 -0.000 0.000 0.289 216 F C 1.493 177.307 175.800 0.024 0.000 1.101 216 F CA 0.147 58.188 58.000 0.068 0.000 1.446 216 F CB 0.235 39.277 39.000 0.070 0.000 1.123 216 F HN -0.170 nan 8.300 nan 0.000 0.564 217 S N 0.115 115.911 115.700 0.160 0.000 2.555 217 S HA 0.369 4.839 4.470 -0.000 0.000 0.293 217 S C 0.788 175.392 174.600 0.006 0.000 1.248 217 S CA 0.956 59.187 58.200 0.051 0.000 1.096 217 S CB -0.344 62.868 63.200 0.020 0.000 0.881 217 S HN 0.688 nan 8.310 nan 0.000 0.498 218 G N 3.804 112.589 108.800 -0.025 0.000 2.789 218 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.218 218 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.218 218 G C 0.173 175.036 174.900 -0.063 0.000 0.980 218 G CA -0.105 44.971 45.100 -0.040 0.000 0.848 218 G HN 0.659 nan 8.290 nan 0.000 0.591 219 L N 1.064 122.213 121.223 -0.123 0.000 3.069 219 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 219 L C 1.759 178.183 176.870 -0.743 0.000 1.201 219 L CA 0.476 55.124 54.840 -0.320 0.000 1.015 219 L CB 0.772 42.783 42.059 -0.081 0.000 1.371 219 L HN 0.247 nan 8.230 nan 0.000 0.574 220 S N -0.030 115.437 115.700 -0.388 0.000 2.184 220 S HA 0.387 4.857 4.470 -0.000 0.000 0.159 220 S C 1.595 176.026 174.600 -0.281 0.000 1.364 220 S CA 0.946 58.953 58.200 -0.321 0.000 2.236 220 S CB 0.124 63.233 63.200 -0.152 0.000 0.365 220 S HN 0.501 nan 8.310 nan 0.000 0.359 221 G N -0.083 108.635 108.800 -0.137 0.000 5.059 221 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.336 221 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.336 221 G C 0.196 175.071 174.900 -0.040 0.000 1.364 221 G CA 0.989 46.045 45.100 -0.074 0.000 1.020 221 G HN 1.234 nan 8.290 nan 0.000 0.807 222 T N -0.341 114.202 114.554 -0.017 0.000 2.956 222 T HA 0.629 4.979 4.350 -0.000 0.000 0.312 222 T C -1.835 172.992 174.700 0.211 0.000 1.151 222 T CA -0.370 61.768 62.100 0.063 0.000 1.024 222 T CB 2.573 71.482 68.868 0.069 0.000 1.140 222 T HN 0.586 nan 8.240 nan 0.000 0.473 223 Y N 0.830 121.135 120.300 0.010 0.000 2.534 223 Y HA 0.346 4.896 4.550 -0.000 0.000 0.345 223 Y C 0.621 176.525 175.900 0.006 0.000 1.031 223 Y CA -1.519 56.587 58.100 0.010 0.000 1.022 223 Y CB 1.538 40.007 38.460 0.016 0.000 1.292 223 Y HN 0.844 nan 8.280 nan 0.000 0.459 224 D N 0.824 121.232 120.400 0.013 0.000 3.077 224 D HA -0.202 4.438 4.640 -0.000 0.000 0.217 224 D C 0.945 177.246 176.300 0.001 0.000 1.162 224 D CA 1.106 55.085 54.000 -0.034 0.000 0.943 224 D CB -0.043 40.744 40.800 -0.022 0.000 1.122 224 D HN 0.673 nan 8.370 nan 0.000 0.413 225 E N -0.020 120.194 120.200 0.024 0.000 2.418 225 E HA -0.109 4.240 4.350 -0.000 0.000 0.197 225 E C 1.394 177.999 176.600 0.008 0.000 1.026 225 E CA 0.892 57.306 56.400 0.024 0.000 0.862 225 E CB 0.196 29.918 29.700 0.037 0.000 0.799 225 E HN 0.492 nan 8.360 nan 0.000 0.518 226 D N -1.283 119.114 120.400 -0.005 0.000 2.597 226 D HA 0.187 4.827 4.640 -0.000 0.000 0.261 226 D C -0.495 175.795 176.300 -0.017 0.000 1.023 226 D CA 0.454 54.447 54.000 -0.010 0.000 0.927 226 D CB 0.770 41.562 40.800 -0.013 0.000 1.168 226 D HN 0.057 nan 8.370 nan 0.000 0.491 227 A N 0.169 122.970 122.820 -0.031 0.000 2.517 227 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 227 A C -1.638 175.918 177.584 -0.047 0.000 1.050 227 A CA -0.577 51.440 52.037 -0.034 0.000 0.694 227 A CB 1.632 20.609 19.000 -0.039 0.000 1.277 227 A HN -0.034 nan 8.150 nan 0.000 0.400 228 V N 2.785 122.683 119.914 -0.027 0.000 2.531 228 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 228 V C -2.384 173.713 176.094 0.004 0.000 1.034 228 V CA -1.147 61.140 62.300 -0.022 0.000 0.865 228 V CB 1.498 33.319 31.823 -0.004 0.000 0.995 228 V HN 0.881 nan 8.190 nan 0.000 0.424 229 P HA 0.624 nan 4.420 nan 0.000 0.304 229 P C -0.833 176.543 177.300 0.128 0.000 1.385 229 P CA -0.280 62.868 63.100 0.080 0.000 0.896 229 P CB 1.518 33.289 31.700 0.118 0.000 0.958 230 T N 2.800 117.412 114.554 0.096 0.000 2.823 230 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 230 T C 0.391 175.120 174.700 0.050 0.000 0.998 230 T CA -0.656 61.499 62.100 0.092 0.000 0.994 230 T CB 1.045 69.951 68.868 0.062 0.000 0.960 230 T HN 0.232 nan 8.240 nan 0.000 0.448 231 L N 2.419 123.650 121.223 0.013 0.000 2.499 231 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 231 L C 0.892 177.730 176.870 -0.053 0.000 1.195 231 L CA 0.004 54.786 54.840 -0.095 0.000 0.882 231 L CB 0.593 42.538 42.059 -0.190 0.000 1.133 231 L HN 0.614 nan 8.230 nan 0.000 0.483 232 S N 3.961 119.621 115.700 -0.065 0.000 2.562 232 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 232 S C -2.042 172.533 174.600 -0.041 0.000 1.281 232 S CA -1.128 57.052 58.200 -0.034 0.000 1.045 232 S CB 1.158 64.343 63.200 -0.025 0.000 0.962 232 S HN 0.374 nan 8.310 nan 0.000 0.503 233 P HA 0.169 nan 4.420 nan 0.000 0.268 233 P C -1.210 176.095 177.300 0.009 0.000 1.208 233 P CA -0.246 62.859 63.100 0.010 0.000 0.777 233 P CB 0.224 31.947 31.700 0.038 0.000 0.875 234 C N 2.962 122.274 119.300 0.021 0.000 2.301 234 C HA 0.374 4.834 4.460 -0.000 0.000 0.323 234 C C 0.676 175.785 174.990 0.199 0.000 1.265 234 C CA -0.709 58.337 59.018 0.046 0.000 1.503 234 C CB -0.063 27.609 27.740 -0.113 0.000 2.195 234 C HN 0.588 nan 8.230 nan 0.000 0.477 235 R N 2.208 122.819 120.500 0.186 0.000 2.502 235 R HA 0.140 4.480 4.340 -0.000 0.000 0.292 235 R C -0.675 175.814 176.300 0.315 0.000 0.998 235 R CA 0.094 56.321 56.100 0.213 0.000 1.056 235 R CB 0.251 30.625 30.300 0.122 0.000 0.939 235 R HN 0.709 nan 8.270 nan 0.000 0.411 236 F N 3.579 123.624 119.950 0.157 0.000 2.404 236 F HA 0.262 4.789 4.527 -0.000 0.000 0.345 236 F C -0.632 175.158 175.800 -0.017 0.000 1.110 236 F CA 0.043 58.068 58.000 0.041 0.000 1.130 236 F CB 1.462 40.478 39.000 0.026 0.000 1.129 236 F HN 0.377 nan 8.300 nan 0.000 0.500 237 T N 4.909 119.043 114.554 -0.700 0.000 2.809 237 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 237 T C 0.141 174.435 174.700 -0.677 0.000 0.992 237 T CA -0.541 61.276 62.100 -0.471 0.000 0.957 237 T CB 1.238 69.932 68.868 -0.289 0.000 0.942 237 T HN 0.910 nan 8.240 nan 0.000 0.439 238 G N 2.856 111.529 108.800 -0.212 0.000 2.404 238 G HA2 0.452 4.412 3.960 -0.000 0.000 0.289 238 G HA3 0.452 4.412 3.960 -0.000 0.000 0.289 238 G C 0.170 174.969 174.900 -0.168 0.000 1.074 238 G CA -0.295 44.813 45.100 0.014 0.000 1.210 238 G HN 0.819 nan 8.290 nan 0.000 0.434 239 S N 1.329 116.916 115.700 -0.188 0.000 2.776 239 S HA 0.721 5.191 4.470 -0.000 0.000 0.292 239 S C -0.964 173.589 174.600 -0.079 0.000 1.187 239 S CA -0.986 57.033 58.200 -0.302 0.000 0.834 239 S CB 2.202 65.240 63.200 -0.271 0.000 1.199 239 S HN 0.611 nan 8.310 nan 0.000 0.514 240 Q N 0.058 119.799 119.800 -0.099 0.000 2.347 240 Q HA 0.720 5.060 4.340 -0.000 0.000 0.271 240 Q C -1.893 174.088 176.000 -0.032 0.000 1.064 240 Q CA -0.698 55.130 55.803 0.042 0.000 0.800 240 Q CB 1.920 30.750 28.738 0.155 0.000 1.304 240 Q HN 0.797 nan 8.270 nan 0.000 0.438 241 I N 3.300 123.858 120.570 -0.020 0.000 2.410 241 I HA 0.497 4.667 4.170 -0.000 0.000 0.286 241 I C -1.548 174.563 176.117 -0.010 0.000 1.009 241 I CA -0.624 60.630 61.300 -0.077 0.000 1.111 241 I CB 0.919 38.802 38.000 -0.195 0.000 1.262 241 I HN 0.727 nan 8.210 nan 0.000 0.443 242 C N 6.404 125.703 119.300 -0.001 0.000 2.291 242 C HA 0.329 4.789 4.460 -0.000 0.000 0.322 242 C C -0.045 175.016 174.990 0.119 0.000 1.205 242 C CA -0.448 58.623 59.018 0.088 0.000 1.495 242 C CB -0.411 27.380 27.740 0.085 0.000 2.127 242 C HN 0.697 nan 8.230 nan 0.000 0.452 243 H N 2.799 121.934 119.070 0.109 0.000 2.787 243 H HA 0.380 4.936 4.556 -0.000 0.000 0.275 243 H C 0.483 175.992 175.328 0.301 0.000 1.183 243 H CA -0.570 55.581 56.048 0.173 0.000 1.290 243 H CB 0.159 30.034 29.762 0.189 0.000 1.438 243 H HN 0.578 nan 8.280 nan 0.000 0.487 244 R N 3.693 124.438 120.500 0.408 0.000 2.242 244 R HA 0.091 4.431 4.340 -0.000 0.000 0.334 244 R C -0.944 175.549 176.300 0.322 0.000 1.071 244 R CA -0.134 56.141 56.100 0.292 0.000 0.922 244 R CB 0.350 30.749 30.300 0.165 0.000 1.023 244 R HN 0.537 nan 8.270 nan 0.000 0.458 245 E N 3.818 124.162 120.200 0.239 0.000 2.402 245 E HA 0.128 4.478 4.350 -0.000 0.000 0.244 245 E C -0.883 175.735 176.600 0.030 0.000 0.945 245 E CA -0.406 56.079 56.400 0.142 0.000 0.774 245 E CB 1.107 30.877 29.700 0.117 0.000 1.296 245 E HN 0.583 nan 8.360 nan 0.000 0.414 246 D N 1.849 122.268 120.400 0.032 0.000 2.332 246 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 246 D C 1.251 177.532 176.300 -0.031 0.000 1.136 246 D CA 0.331 54.323 54.000 -0.013 0.000 0.884 246 D CB 0.302 41.094 40.800 -0.014 0.000 0.906 246 D HN 0.539 nan 8.370 nan 0.000 0.520 247 G N -0.508 108.278 108.800 -0.024 0.000 3.192 247 G HA2 0.214 4.173 3.960 -0.000 0.000 0.239 247 G HA3 0.214 4.173 3.960 -0.000 0.000 0.239 247 G C 0.409 175.279 174.900 -0.049 0.000 1.084 247 G CA -0.206 44.877 45.100 -0.028 0.000 0.784 247 G HN 0.152 nan 8.290 nan 0.000 0.540 248 L N 0.827 121.999 121.223 -0.085 0.000 2.309 248 L HA 0.354 4.694 4.340 -0.000 0.000 0.282 248 L C -1.513 175.313 176.870 -0.074 0.000 1.036 248 L CA -2.028 52.743 54.840 -0.116 0.000 0.806 248 L CB 2.229 44.137 42.059 -0.252 0.000 1.220 248 L HN -0.137 nan 8.230 nan 0.000 0.429 249 P HA 0.075 nan 4.420 nan 0.000 0.227 249 P C -0.162 177.157 177.300 0.032 0.000 1.161 249 P CA 0.901 64.000 63.100 -0.002 0.000 0.788 249 P CB 0.487 32.192 31.700 0.008 0.000 0.822 250 L N -1.040 120.201 121.223 0.031 0.000 2.388 250 L HA 0.687 5.027 4.340 -0.000 0.000 0.264 250 L C -0.191 176.734 176.870 0.091 0.000 0.998 250 L CA -1.524 53.360 54.840 0.074 0.000 0.817 250 L CB 2.119 44.227 42.059 0.082 0.000 1.338 250 L HN -0.255 nan 8.230 nan 0.000 0.414 251 A N 1.172 124.055 122.820 0.106 0.000 2.331 251 A HA 0.499 4.819 4.320 -0.000 0.000 0.283 251 A C -0.740 176.923 177.584 0.132 0.000 1.142 251 A CA -0.250 51.857 52.037 0.116 0.000 0.812 251 A CB 0.189 19.267 19.000 0.130 0.000 1.074 251 A HN 0.744 nan 8.150 nan 0.000 0.497 252 H N 1.115 120.189 119.070 0.007 0.000 2.481 252 H HA 0.525 5.081 4.556 -0.000 0.000 0.333 252 H C -1.259 174.049 175.328 -0.034 0.000 1.066 252 H CA -0.413 55.653 56.048 0.029 0.000 1.209 252 H CB 1.825 31.695 29.762 0.180 0.000 1.445 252 H HN 0.395 nan 8.280 nan 0.000 0.488 253 V N 2.297 122.065 119.914 -0.244 0.000 2.577 253 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 253 V C -0.421 175.480 176.094 -0.320 0.000 1.042 253 V CA -0.818 61.252 62.300 -0.383 0.000 0.872 253 V CB 1.594 32.910 31.823 -0.845 0.000 0.998 253 V HN 0.878 nan 8.190 nan 0.000 0.423 254 A N 5.677 128.450 122.820 -0.079 0.000 2.332 254 A HA 0.890 5.210 4.320 -0.000 0.000 0.300 254 A C -1.005 176.619 177.584 0.067 0.000 1.153 254 A CA -0.437 51.592 52.037 -0.013 0.000 0.764 254 A CB 1.014 19.814 19.000 -0.335 0.000 1.174 254 A HN 0.926 nan 8.150 nan 0.000 0.467 255 I N 2.284 122.979 120.570 0.208 0.000 2.436 255 I HA 0.785 4.955 4.170 -0.000 0.000 0.289 255 I C -0.314 176.024 176.117 0.368 0.000 1.010 255 I CA -0.453 61.009 61.300 0.269 0.000 1.098 255 I CB 1.638 39.809 38.000 0.285 0.000 1.266 255 I HN 0.806 nan 8.210 nan 0.000 0.434 256 A N 6.902 129.897 122.820 0.292 0.000 2.520 256 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 256 A C -1.045 176.640 177.584 0.169 0.000 1.051 256 A CA -0.537 51.630 52.037 0.218 0.000 0.690 256 A CB 1.541 20.747 19.000 0.343 0.000 1.281 256 A HN 0.724 nan 8.150 nan 0.000 0.402 257 V N -0.627 119.227 119.914 -0.100 0.000 3.134 257 V HA 0.618 4.738 4.120 -0.000 0.000 0.313 257 V C 0.395 176.140 176.094 -0.583 0.000 1.069 257 V CA -0.734 61.387 62.300 -0.298 0.000 1.048 257 V CB 1.185 32.733 31.823 -0.459 0.000 1.119 257 V HN 0.951 nan 8.190 nan 0.000 0.461 258 E N 0.901 120.408 120.200 -1.156 0.000 2.324 258 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 258 E C 0.303 176.650 176.600 -0.421 0.000 1.028 258 E CA 0.156 55.938 56.400 -1.030 0.000 0.890 258 E CB 0.837 29.792 29.700 -1.242 0.000 1.004 258 E HN 1.064 nan 8.360 nan 0.000 0.431 259 G N 3.870 112.505 108.800 -0.274 0.000 2.522 259 G HA2 0.244 4.204 3.960 -0.000 0.000 0.304 259 G HA3 0.244 4.204 3.960 -0.000 0.000 0.304 259 G C -1.828 173.003 174.900 -0.116 0.000 1.210 259 G CA -0.970 43.955 45.100 -0.293 0.000 0.960 259 G HN 0.479 nan 8.290 nan 0.000 0.497 260 P HA 0.186 nan 4.420 nan 0.000 0.226 260 P C 0.799 178.170 177.300 0.118 0.000 1.161 260 P CA 1.156 64.302 63.100 0.075 0.000 0.804 260 P CB 0.578 32.272 31.700 -0.011 0.000 0.829 261 G N -0.724 108.083 108.800 0.011 0.000 2.587 261 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 261 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 261 G C 0.003 174.970 174.900 0.112 0.000 1.236 261 G CA -0.455 44.661 45.100 0.027 0.000 0.820 261 G HN -0.009 nan 8.290 nan 0.000 0.645 262 W N 0.585 121.958 121.300 0.123 0.000 2.277 262 W HA -0.139 4.521 4.660 -0.000 0.000 0.327 262 W C 2.979 179.692 176.519 0.323 0.000 1.284 262 W CA 3.006 60.435 57.345 0.139 0.000 1.277 262 W CB -0.493 28.945 29.460 -0.037 0.000 1.141 262 W HN 1.091 nan 8.180 nan 0.000 0.482 263 A N -1.436 121.688 122.820 0.505 0.000 1.969 263 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 263 A C 0.960 178.749 177.584 0.341 0.000 1.169 263 A CA 0.933 53.224 52.037 0.424 0.000 0.635 263 A CB -0.998 18.158 19.000 0.260 0.000 0.810 263 A HN 0.267 nan 8.150 nan 0.000 0.445 264 H N 0.538 119.744 119.070 0.228 0.000 3.107 264 H HA 0.083 4.639 4.556 -0.000 0.000 0.301 264 H C -1.618 173.797 175.328 0.146 0.000 0.981 264 H CA -1.374 54.770 56.048 0.158 0.000 1.443 264 H CB 0.935 30.773 29.762 0.126 0.000 1.479 264 H HN 0.075 nan 8.280 nan 0.000 0.564 265 P HA -0.146 nan 4.420 nan 0.000 0.218 265 P C 0.514 177.952 177.300 0.229 0.000 1.146 265 P CA 1.448 64.694 63.100 0.244 0.000 0.813 265 P CB 0.158 31.962 31.700 0.173 0.000 0.778 266 D N -2.585 117.971 120.400 0.260 0.000 2.352 266 D HA -0.035 4.605 4.640 -0.000 0.000 0.236 266 D C 1.177 177.442 176.300 -0.058 0.000 1.148 266 D CA 0.050 54.092 54.000 0.070 0.000 0.844 266 D CB -1.167 39.672 40.800 0.064 0.000 0.933 266 D HN 0.002 nan 8.370 nan 0.000 0.507 267 N N 0.076 118.779 118.700 0.005 0.000 2.354 267 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 267 N C 1.572 177.079 175.510 -0.005 0.000 1.021 267 N CA 0.358 53.384 53.050 -0.040 0.000 0.887 267 N CB 0.389 38.913 38.487 0.062 0.000 0.974 267 N HN 0.160 nan 8.380 nan 0.000 0.437 268 V N 1.480 121.433 119.914 0.065 0.000 2.270 268 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 268 V C 2.474 178.590 176.094 0.036 0.000 1.043 268 V CA 1.901 64.246 62.300 0.075 0.000 1.014 268 V CB -0.928 30.981 31.823 0.143 0.000 0.645 268 V HN 0.237 nan 8.190 nan 0.000 0.447 269 A N -0.376 122.463 122.820 0.032 0.000 1.930 269 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 269 A C 2.232 179.820 177.584 0.008 0.000 1.175 269 A CA 1.582 53.635 52.037 0.028 0.000 0.627 269 A CB -0.522 18.501 19.000 0.038 0.000 0.815 269 A HN 0.495 nan 8.150 nan 0.000 0.443 270 L N -0.968 120.227 121.223 -0.046 0.000 2.017 270 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 270 L C 2.928 179.783 176.870 -0.025 0.000 1.073 270 L CA 1.335 56.127 54.840 -0.080 0.000 0.745 270 L CB -0.548 41.367 42.059 -0.240 0.000 0.894 270 L HN 0.354 nan 8.230 nan 0.000 0.432 271 Q N -0.307 119.474 119.800 -0.031 0.000 2.096 271 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 271 Q C 2.375 178.386 176.000 0.019 0.000 0.982 271 Q CA 1.401 57.197 55.803 -0.013 0.000 0.850 271 Q CB -0.545 28.170 28.738 -0.038 0.000 0.901 271 Q HN 0.376 nan 8.270 nan 0.000 0.422 272 V N 1.002 120.930 119.914 0.024 0.000 2.255 272 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 272 V C 2.385 178.512 176.094 0.055 0.000 1.051 272 V CA 1.924 64.247 62.300 0.038 0.000 1.018 272 V CB -1.158 30.687 31.823 0.037 0.000 0.641 272 V HN 0.357 nan 8.190 nan 0.000 0.445 273 A N 0.062 122.920 122.820 0.063 0.000 1.933 273 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 273 A C 2.047 179.701 177.584 0.117 0.000 1.175 273 A CA 2.196 54.286 52.037 0.088 0.000 0.628 273 A CB -0.729 18.340 19.000 0.115 0.000 0.814 273 A HN 0.582 nan 8.150 nan 0.000 0.444 274 N N 0.265 119.037 118.700 0.121 0.000 2.120 274 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 274 N C 1.845 177.445 175.510 0.150 0.000 1.024 274 N CA 1.514 54.653 53.050 0.148 0.000 0.852 274 N CB -0.514 38.039 38.487 0.111 0.000 1.003 274 N HN 0.445 nan 8.380 nan 0.000 0.424 275 A N 0.868 123.755 122.820 0.112 0.000 1.902 275 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 275 A C 2.263 179.924 177.584 0.128 0.000 1.181 275 A CA 0.978 53.086 52.037 0.119 0.000 0.623 275 A CB -0.701 18.344 19.000 0.075 0.000 0.818 275 A HN 0.261 nan 8.150 nan 0.000 0.443 276 I N -0.231 120.399 120.570 0.100 0.000 2.163 276 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 276 I C 2.312 178.490 176.117 0.102 0.000 1.085 276 I CA 1.550 62.899 61.300 0.082 0.000 1.347 276 I CB -0.380 37.652 38.000 0.054 0.000 1.044 276 I HN 0.312 nan 8.210 nan 0.000 0.408 277 I N -0.043 120.603 120.570 0.127 0.000 2.286 277 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 277 I C 1.848 178.153 176.117 0.314 0.000 1.104 277 I CA 0.929 62.322 61.300 0.156 0.000 1.397 277 I CB -1.010 37.058 38.000 0.114 0.000 1.072 277 I HN 0.507 nan 8.210 nan 0.000 0.417 278 G N 1.364 110.352 108.800 0.314 0.000 2.556 278 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.283 278 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.283 278 G C -0.086 175.060 174.900 0.410 0.000 1.177 278 G CA 0.586 45.919 45.100 0.388 0.000 0.978 278 G HN 0.804 nan 8.290 nan 0.000 0.554 279 H N -3.137 115.882 119.070 -0.084 0.000 3.112 279 H HA 0.689 5.245 4.556 -0.000 0.000 0.347 279 H C -1.111 173.845 175.328 -0.620 0.000 1.188 279 H CA -0.697 55.022 56.048 -0.548 0.000 1.240 279 H CB 1.359 31.040 29.762 -0.136 0.000 1.920 279 H HN 1.288 nan 8.280 nan 0.000 0.535 280 Y N 1.670 121.150 120.300 -1.366 0.000 2.581 280 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 280 Y C -1.933 173.371 175.900 -0.993 0.000 1.036 280 Y CA -0.825 56.581 58.100 -1.157 0.000 1.042 280 Y CB 2.446 40.539 38.460 -0.612 0.000 1.289 280 Y HN 1.005 nan 8.280 nan 0.000 0.471 281 D N 2.258 121.314 120.400 -2.239 0.000 2.886 281 D HA 0.076 4.716 4.640 -0.000 0.000 0.216 281 D C 0.600 176.024 176.300 -1.460 0.000 1.256 281 D CA -0.174 52.991 54.000 -1.390 0.000 0.844 281 D CB 1.361 41.693 40.800 -0.780 0.000 1.669 281 D HN 0.895 nan 8.370 nan 0.000 0.513 282 C N 1.886 120.699 119.300 -0.812 0.000 2.393 282 C HA -0.103 4.357 4.460 -0.000 0.000 0.292 282 C C 1.904 176.774 174.990 -0.200 0.000 1.347 282 C CA 1.499 60.285 59.018 -0.387 0.000 1.810 282 C CB -2.281 25.375 27.740 -0.139 0.000 1.899 282 C HN 0.661 nan 8.230 nan 0.000 0.532 283 T N -5.123 109.330 114.554 -0.168 0.000 3.122 283 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 283 T C 0.118 174.896 174.700 0.129 0.000 1.067 283 T CA -0.149 61.952 62.100 0.002 0.000 0.966 283 T CB -0.515 68.365 68.868 0.020 0.000 1.002 283 T HN 0.487 nan 8.240 nan 0.000 0.542 284 Y N 1.613 121.807 120.300 -0.176 0.000 2.411 284 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 284 Y C 1.691 177.583 175.900 -0.014 0.000 1.186 284 Y CA -0.697 57.346 58.100 -0.096 0.000 1.381 284 Y CB 0.723 39.123 38.460 -0.100 0.000 1.273 284 Y HN 0.184 nan 8.280 nan 0.000 0.546 285 G N 1.336 110.212 108.800 0.127 0.000 2.683 285 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.213 285 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.213 285 G C 1.631 176.585 174.900 0.091 0.000 1.142 285 G CA 0.541 45.691 45.100 0.082 0.000 0.793 285 G HN 0.886 nan 8.290 nan 0.000 0.534 286 G N 0.679 109.551 108.800 0.119 0.000 2.433 286 G HA2 0.249 4.209 3.960 -0.000 0.000 0.216 286 G HA3 0.249 4.209 3.960 -0.000 0.000 0.216 286 G C 1.519 176.458 174.900 0.066 0.000 1.186 286 G CA 1.114 46.277 45.100 0.104 0.000 0.779 286 G HN 1.235 nan 8.290 nan 0.000 0.543 287 G N 0.394 109.267 108.800 0.121 0.000 2.629 287 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.313 287 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.313 287 G C 1.658 176.507 174.900 -0.085 0.000 1.217 287 G CA 2.281 47.399 45.100 0.030 0.000 0.994 287 G HN 1.420 nan 8.290 nan 0.000 0.549 288 A N -0.911 121.788 122.820 -0.202 0.000 1.986 288 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 288 A C 1.925 179.420 177.584 -0.148 0.000 1.171 288 A CA 2.500 54.394 52.037 -0.238 0.000 0.640 288 A CB -0.747 18.048 19.000 -0.342 0.000 0.811 288 A HN 0.949 nan 8.150 nan 0.000 0.451 289 H N -1.331 117.742 119.070 0.004 0.000 2.539 289 H HA 0.352 4.908 4.556 -0.000 0.000 0.267 289 H C 0.007 175.340 175.328 0.009 0.000 0.982 289 H CA -0.638 55.412 56.048 0.004 0.000 1.146 289 H CB -0.082 29.684 29.762 0.006 0.000 1.382 289 H HN 0.335 nan 8.280 nan 0.000 0.577 290 L N 1.088 122.368 121.223 0.094 0.000 2.514 290 L HA -0.100 4.240 4.340 -0.000 0.000 0.280 290 L C 1.233 178.137 176.870 0.057 0.000 1.223 290 L CA -0.170 54.717 54.840 0.078 0.000 0.864 290 L CB 0.876 42.987 42.059 0.086 0.000 1.118 290 L HN 0.291 nan 8.230 nan 0.000 0.494 291 S N 0.845 116.577 115.700 0.052 0.000 2.344 291 S HA -0.157 4.313 4.470 -0.000 0.000 0.217 291 S C 1.010 175.629 174.600 0.032 0.000 1.033 291 S CA 0.956 59.178 58.200 0.037 0.000 1.017 291 S CB -0.180 63.039 63.200 0.032 0.000 0.941 291 S HN 0.760 nan 8.310 nan 0.000 0.430 292 S N 3.389 119.118 115.700 0.049 0.000 2.737 292 S HA 0.024 4.494 4.470 -0.000 0.000 0.315 292 S C -1.672 172.933 174.600 0.009 0.000 1.236 292 S CA -1.175 57.055 58.200 0.051 0.000 1.093 292 S CB 0.384 63.660 63.200 0.125 0.000 0.832 292 S HN 0.023 nan 8.310 nan 0.000 0.507 293 P HA -0.129 nan 4.420 nan 0.000 0.216 293 P C 1.532 178.759 177.300 -0.121 0.000 1.150 293 P CA 0.549 63.608 63.100 -0.067 0.000 0.843 293 P CB 0.019 31.674 31.700 -0.075 0.000 0.787 294 L N -0.281 120.843 121.223 -0.164 0.000 2.056 294 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 294 L C 2.216 178.951 176.870 -0.225 0.000 1.078 294 L CA 2.101 56.758 54.840 -0.305 0.000 0.749 294 L CB -1.682 40.050 42.059 -0.546 0.000 0.901 294 L HN -0.104 nan 8.230 nan 0.000 0.433 295 A N -0.616 122.211 122.820 0.012 0.000 1.877 295 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 295 A C 2.560 180.002 177.584 -0.236 0.000 1.186 295 A CA 2.319 54.391 52.037 0.058 0.000 0.620 295 A CB -1.295 17.822 19.000 0.195 0.000 0.822 295 A HN 0.678 nan 8.150 nan 0.000 0.443 296 S N -0.222 115.396 115.700 -0.137 0.000 2.368 296 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 296 S C 1.910 176.398 174.600 -0.187 0.000 1.029 296 S CA 1.449 59.560 58.200 -0.148 0.000 0.988 296 S CB -0.620 62.538 63.200 -0.069 0.000 0.838 296 S HN 0.442 nan 8.310 nan 0.000 0.462 297 I N 1.972 122.433 120.570 -0.181 0.000 2.315 297 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 297 I C 2.993 178.976 176.117 -0.224 0.000 1.117 297 I CA 0.934 62.129 61.300 -0.175 0.000 1.404 297 I CB -0.532 37.377 38.000 -0.153 0.000 1.071 297 I HN 0.458 nan 8.210 nan 0.000 0.419 298 A N 0.726 123.364 122.820 -0.304 0.000 1.877 298 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 298 A C 2.531 179.870 177.584 -0.408 0.000 1.186 298 A CA 1.929 53.753 52.037 -0.355 0.000 0.620 298 A CB -0.861 17.904 19.000 -0.391 0.000 0.822 298 A HN 0.411 nan 8.150 nan 0.000 0.443 299 A N -1.142 121.336 122.820 -0.570 0.000 1.873 299 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 299 A C 2.331 179.806 177.584 -0.181 0.000 1.186 299 A CA 2.247 54.036 52.037 -0.414 0.000 0.616 299 A CB -1.266 17.503 19.000 -0.385 0.000 0.823 299 A HN 0.425 nan 8.150 nan 0.000 0.442 300 T N 0.957 115.407 114.554 -0.173 0.000 2.674 300 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 300 T C 1.483 176.124 174.700 -0.098 0.000 1.039 300 T CA 1.469 63.499 62.100 -0.117 0.000 1.150 300 T CB -0.411 68.392 68.868 -0.108 0.000 0.864 300 T HN 0.558 nan 8.240 nan 0.000 0.427 301 N N 1.243 119.876 118.700 -0.113 0.000 2.383 301 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 301 N C -0.379 175.078 175.510 -0.089 0.000 1.141 301 N CA 0.118 53.110 53.050 -0.097 0.000 0.851 301 N CB 0.096 38.520 38.487 -0.105 0.000 0.976 301 N HN 0.459 nan 8.380 nan 0.000 0.465 302 K N 0.785 121.135 120.400 -0.084 0.000 3.490 302 K HA -0.165 4.155 4.320 -0.000 0.000 0.273 302 K C 0.422 176.987 176.600 -0.058 0.000 0.916 302 K CA 0.161 56.422 56.287 -0.045 0.000 0.718 302 K CB -1.677 30.812 32.500 -0.018 0.000 1.477 302 K HN 0.306 nan 8.250 nan 0.000 0.452 303 L N -0.658 120.507 121.223 -0.097 0.000 2.627 303 L HA 0.097 4.437 4.340 -0.000 0.000 0.233 303 L C 0.674 177.477 176.870 -0.112 0.000 1.144 303 L CA -0.175 54.588 54.840 -0.127 0.000 0.892 303 L CB 0.508 42.453 42.059 -0.190 0.000 1.039 303 L HN 0.676 nan 8.230 nan 0.000 0.442 304 C N -2.063 117.221 119.300 -0.028 0.000 3.136 304 C HA 0.139 4.599 4.460 -0.000 0.000 0.376 304 C C 0.703 175.762 174.990 0.114 0.000 1.114 304 C CA -0.556 58.482 59.018 0.033 0.000 1.110 304 C CB 1.546 29.315 27.740 0.047 0.000 1.452 304 C HN 0.309 nan 8.230 nan 0.000 0.542 305 Q N 1.844 121.693 119.800 0.080 0.000 2.373 305 Q HA 0.378 4.718 4.340 -0.000 0.000 0.210 305 Q C 0.500 176.481 176.000 -0.032 0.000 0.913 305 Q CA 1.461 57.284 55.803 0.034 0.000 0.911 305 Q CB 0.521 29.263 28.738 0.006 0.000 1.040 305 Q HN 1.334 nan 8.270 nan 0.000 0.521 306 S N -1.083 114.636 115.700 0.031 0.000 2.606 306 S HA 0.527 4.997 4.470 -0.000 0.000 0.290 306 S C -1.204 173.482 174.600 0.143 0.000 1.103 306 S CA -0.971 57.209 58.200 -0.033 0.000 0.870 306 S CB -0.090 63.050 63.200 -0.101 0.000 1.077 306 S HN 0.283 nan 8.310 nan 0.000 0.448 307 F N 1.096 121.085 119.950 0.066 0.000 2.626 307 F HA 0.887 5.414 4.527 -0.000 0.000 0.311 307 F C -1.138 174.788 175.800 0.210 0.000 1.088 307 F CA -0.625 57.456 58.000 0.136 0.000 0.949 307 F CB 1.767 40.836 39.000 0.115 0.000 1.322 307 F HN 0.957 nan 8.300 nan 0.000 0.461 308 Q N 2.181 122.209 119.800 0.379 0.000 2.320 308 Q HA 0.465 4.805 4.340 -0.000 0.000 0.272 308 Q C -1.729 174.585 176.000 0.523 0.000 1.023 308 Q CA -0.694 55.312 55.803 0.338 0.000 0.855 308 Q CB 2.488 31.413 28.738 0.312 0.000 1.367 308 Q HN 1.021 nan 8.270 nan 0.000 0.406 309 T N 0.367 115.172 114.554 0.417 0.000 2.899 309 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 309 T C -0.105 174.786 174.700 0.318 0.000 1.004 309 T CA -0.373 61.909 62.100 0.304 0.000 1.043 309 T CB 0.428 69.453 68.868 0.262 0.000 1.013 309 T HN 0.530 nan 8.240 nan 0.000 0.518 310 F N -0.881 119.226 119.950 0.262 0.000 2.631 310 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 310 F C -0.999 174.860 175.800 0.098 0.000 1.097 310 F CA -1.486 56.617 58.000 0.171 0.000 0.952 310 F CB 1.505 40.651 39.000 0.244 0.000 1.307 310 F HN 0.585 nan 8.300 nan 0.000 0.450 311 N N 2.569 121.401 118.700 0.220 0.000 2.790 311 N HA 0.399 5.139 4.740 -0.000 0.000 0.256 311 N C -1.716 173.792 175.510 -0.004 0.000 1.409 311 N CA -0.286 52.792 53.050 0.047 0.000 0.799 311 N CB 0.366 38.805 38.487 -0.079 0.000 1.170 311 N HN 0.728 nan 8.380 nan 0.000 0.507 312 I N 1.680 122.310 120.570 0.101 0.000 2.452 312 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 312 I C -0.005 175.826 176.117 -0.477 0.000 1.079 312 I CA -0.275 60.920 61.300 -0.174 0.000 1.387 312 I CB 0.348 38.310 38.000 -0.063 0.000 1.404 312 I HN 0.361 nan 8.210 nan 0.000 0.522 313 C N 6.701 125.484 119.300 -0.863 0.000 2.329 313 C HA 0.608 5.068 4.460 -0.000 0.000 0.329 313 C C -0.285 173.838 174.990 -1.445 0.000 1.275 313 C CA -0.641 57.661 59.018 -1.192 0.000 1.726 313 C CB -0.121 26.637 27.740 -1.638 0.000 2.291 313 C HN 0.512 nan 8.230 nan 0.000 0.514 314 Y N 0.486 120.473 120.300 -0.522 0.000 2.633 314 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 314 Y C 0.534 176.416 175.900 -0.030 0.000 1.045 314 Y CA -1.061 56.925 58.100 -0.189 0.000 1.098 314 Y CB 0.676 39.076 38.460 -0.100 0.000 1.296 314 Y HN 0.760 nan 8.280 nan 0.000 0.494 315 A N 1.331 124.398 122.820 0.411 0.000 2.537 315 A HA 0.180 4.500 4.320 -0.000 0.000 0.260 315 A C 0.453 178.147 177.584 0.184 0.000 1.082 315 A CA 0.724 52.964 52.037 0.337 0.000 0.765 315 A CB -0.842 18.311 19.000 0.254 0.000 1.019 315 A HN 0.929 nan 8.150 nan 0.000 0.507 316 D N -0.199 120.310 120.400 0.181 0.000 2.978 316 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 316 D C 0.345 176.729 176.300 0.140 0.000 1.093 316 D CA 2.064 56.153 54.000 0.148 0.000 1.006 316 D CB -1.219 39.651 40.800 0.118 0.000 1.116 316 D HN 0.825 nan 8.370 nan 0.000 0.419 317 T N -1.747 112.888 114.554 0.135 0.000 2.792 317 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 317 T C -0.691 174.099 174.700 0.150 0.000 1.310 317 T CA 0.242 62.445 62.100 0.171 0.000 1.007 317 T CB 2.228 71.242 68.868 0.243 0.000 1.335 317 T HN 0.300 nan 8.240 nan 0.000 0.504 318 G N 0.504 109.431 108.800 0.213 0.000 2.488 318 G HA2 0.588 4.548 3.960 -0.000 0.000 0.301 318 G HA3 0.588 4.548 3.960 -0.000 0.000 0.301 318 G C -2.264 172.772 174.900 0.226 0.000 1.339 318 G CA -0.757 44.430 45.100 0.144 0.000 0.803 318 G HN 0.819 nan 8.290 nan 0.000 0.482 319 L N 0.383 121.702 121.223 0.159 0.000 2.349 319 L HA 0.642 4.981 4.340 -0.000 0.000 0.278 319 L C -1.018 175.976 176.870 0.206 0.000 0.996 319 L CA -0.733 54.242 54.840 0.225 0.000 0.825 319 L CB 1.887 44.143 42.059 0.328 0.000 1.243 319 L HN 0.426 nan 8.230 nan 0.000 0.412 320 L N 3.340 124.535 121.223 -0.046 0.000 2.325 320 L HA 1.005 5.345 4.340 -0.000 0.000 0.281 320 L C 0.026 176.689 176.870 -0.346 0.000 1.004 320 L CA 0.400 55.074 54.840 -0.277 0.000 0.823 320 L CB 1.482 43.213 42.059 -0.547 0.000 1.236 320 L HN 0.701 nan 8.230 nan 0.000 0.415 321 G N 2.887 111.336 108.800 -0.584 0.000 2.344 321 G HA2 0.568 4.528 3.960 -0.000 0.000 0.282 321 G HA3 0.568 4.528 3.960 -0.000 0.000 0.282 321 G C -2.013 172.477 174.900 -0.685 0.000 1.281 321 G CA -0.133 44.807 45.100 -0.266 0.000 0.877 321 G HN 0.966 nan 8.290 nan 0.000 0.494 322 A N -0.561 122.267 122.820 0.013 0.000 2.423 322 A HA 0.884 5.204 4.320 -0.000 0.000 0.304 322 A C -0.803 177.105 177.584 0.540 0.000 1.104 322 A CA -0.264 51.910 52.037 0.230 0.000 0.757 322 A CB 1.681 20.844 19.000 0.273 0.000 1.313 322 A HN 1.647 nan 8.150 nan 0.000 0.423 323 H N 0.682 120.094 119.070 0.569 0.000 2.679 323 H HA 0.717 5.273 4.556 -0.000 0.000 0.360 323 H C -1.987 173.579 175.328 0.396 0.000 1.105 323 H CA -0.646 55.621 56.048 0.366 0.000 1.196 323 H CB 1.536 31.552 29.762 0.423 0.000 1.636 323 H HN 0.714 nan 8.280 nan 0.000 0.531 324 F N 2.654 122.378 119.950 -0.376 0.000 2.613 324 F HA 0.572 5.099 4.527 -0.000 0.000 0.314 324 F C -1.619 173.855 175.800 -0.543 0.000 1.075 324 F CA -1.212 56.556 58.000 -0.388 0.000 0.945 324 F CB 1.149 40.102 39.000 -0.078 0.000 1.310 324 F HN 0.272 nan 8.300 nan 0.000 0.467 325 V N 2.208 122.036 119.914 -0.143 0.000 2.540 325 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 325 V C -0.808 175.316 176.094 0.051 0.000 1.035 325 V CA -0.508 61.654 62.300 -0.231 0.000 0.873 325 V CB 0.781 32.231 31.823 -0.622 0.000 0.992 325 V HN 1.633 nan 8.190 nan 0.000 0.428 326 C N 3.157 122.518 119.300 0.102 0.000 3.321 326 C HA 0.587 5.047 4.460 -0.000 0.000 0.329 326 C C -0.290 174.753 174.990 0.088 0.000 1.394 326 C CA -0.626 58.451 59.018 0.097 0.000 1.291 326 C CB 1.232 29.033 27.740 0.102 0.000 1.606 326 C HN 1.097 nan 8.230 nan 0.000 0.463 327 D N 0.442 120.875 120.400 0.054 0.000 2.400 327 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 327 D C 1.375 177.714 176.300 0.066 0.000 1.157 327 D CA 0.863 54.898 54.000 0.059 0.000 0.889 327 D CB 0.708 41.504 40.800 -0.007 0.000 1.199 327 D HN 0.951 nan 8.370 nan 0.000 0.436 328 H N 1.814 120.903 119.070 0.032 0.000 2.362 328 H HA -0.203 4.353 4.556 -0.000 0.000 0.294 328 H C 1.358 176.704 175.328 0.029 0.000 1.113 328 H CA 1.633 57.702 56.048 0.035 0.000 1.253 328 H CB -0.080 29.698 29.762 0.026 0.000 1.363 328 H HN 0.269 nan 8.280 nan 0.000 0.494 329 M N 0.606 119.922 119.600 -0.473 0.000 2.618 329 M HA 0.123 4.603 4.480 -0.000 0.000 0.240 329 M C 0.847 177.055 176.300 -0.153 0.000 1.123 329 M CA 0.469 55.582 55.300 -0.312 0.000 1.060 329 M CB -0.156 32.201 32.600 -0.405 0.000 1.535 329 M HN 0.328 nan 8.290 nan 0.000 0.507 330 S N -0.533 115.106 115.700 -0.101 0.000 2.629 330 S HA 0.308 4.778 4.470 -0.000 0.000 0.236 330 S C 1.593 176.149 174.600 -0.072 0.000 1.010 330 S CA -0.269 57.876 58.200 -0.093 0.000 0.981 330 S CB 0.378 63.516 63.200 -0.104 0.000 0.919 330 S HN 0.345 nan 8.310 nan 0.000 0.514 331 I N 1.502 122.080 120.570 0.014 0.000 2.286 331 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 331 I C 2.261 178.405 176.117 0.045 0.000 1.104 331 I CA 1.246 62.614 61.300 0.114 0.000 1.397 331 I CB -0.245 37.874 38.000 0.198 0.000 1.072 331 I HN 0.176 nan 8.210 nan 0.000 0.417 332 D N 1.135 121.542 120.400 0.011 0.000 2.087 332 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 332 D C 1.821 178.099 176.300 -0.036 0.000 0.993 332 D CA 1.658 55.654 54.000 -0.006 0.000 0.828 332 D CB 0.021 40.802 40.800 -0.031 0.000 0.968 332 D HN 0.202 nan 8.370 nan 0.000 0.448 333 D N -0.505 119.844 120.400 -0.085 0.000 2.149 333 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 333 D C 2.063 178.274 176.300 -0.149 0.000 0.990 333 D CA 0.647 54.593 54.000 -0.090 0.000 0.839 333 D CB -0.161 40.565 40.800 -0.124 0.000 0.948 333 D HN 0.272 nan 8.370 nan 0.000 0.460 334 M N -0.077 119.340 119.600 -0.306 0.000 2.086 334 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 334 M C 2.206 178.186 176.300 -0.534 0.000 1.067 334 M CA 0.924 55.855 55.300 -0.616 0.000 1.116 334 M CB -0.640 31.241 32.600 -1.198 0.000 1.348 334 M HN 0.045 nan 8.290 nan 0.000 0.407 335 M N -0.424 119.018 119.600 -0.263 0.000 2.080 335 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 335 M C 1.935 178.151 176.300 -0.140 0.000 1.068 335 M CA 1.725 56.961 55.300 -0.108 0.000 1.109 335 M CB -0.831 31.797 32.600 0.047 0.000 1.342 335 M HN 0.193 nan 8.290 nan 0.000 0.405 336 F N -0.388 119.440 119.950 -0.204 0.000 2.069 336 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 336 F C 1.935 177.609 175.800 -0.211 0.000 1.113 336 F CA 1.894 59.793 58.000 -0.168 0.000 1.214 336 F CB -0.699 38.221 39.000 -0.133 0.000 0.978 336 F HN -0.035 nan 8.300 nan 0.000 0.474 337 V N 0.482 120.258 119.914 -0.230 0.000 2.515 337 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 337 V C 2.268 178.049 176.094 -0.522 0.000 1.058 337 V CA 1.623 63.704 62.300 -0.365 0.000 1.064 337 V CB -0.736 30.927 31.823 -0.267 0.000 0.675 337 V HN 0.470 nan 8.190 nan 0.000 0.461 338 L N -0.013 120.851 121.223 -0.599 0.000 2.044 338 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 338 L C 2.398 178.675 176.870 -0.988 0.000 1.075 338 L CA 1.910 56.253 54.840 -0.828 0.000 0.747 338 L CB -0.746 40.812 42.059 -0.836 0.000 0.903 338 L HN 0.278 nan 8.230 nan 0.000 0.435 339 Q N -0.541 118.814 119.800 -0.742 0.000 2.167 339 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 339 Q C 2.035 177.777 176.000 -0.429 0.000 0.970 339 Q CA 1.141 56.639 55.803 -0.510 0.000 0.855 339 Q CB -0.421 28.160 28.738 -0.262 0.000 0.911 339 Q HN 0.725 nan 8.270 nan 0.000 0.438 340 G N 0.616 109.131 108.800 -0.475 0.000 2.422 340 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 340 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 340 G C 1.423 176.154 174.900 -0.281 0.000 1.146 340 G CA 0.359 45.277 45.100 -0.304 0.000 0.769 340 G HN 0.168 nan 8.290 nan 0.000 0.547 341 Q N -0.428 119.143 119.800 -0.382 0.000 2.123 341 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 341 Q C 2.408 178.234 176.000 -0.291 0.000 0.966 341 Q CA 0.692 56.303 55.803 -0.319 0.000 0.845 341 Q CB -0.319 28.203 28.738 -0.361 0.000 0.907 341 Q HN 0.647 nan 8.270 nan 0.000 0.439 342 W N 0.336 121.327 121.300 -0.515 0.000 2.338 342 W HA -0.111 4.549 4.660 -0.000 0.000 0.304 342 W C 2.114 178.273 176.519 -0.600 0.000 1.212 342 W CA 0.782 57.706 57.345 -0.702 0.000 1.264 342 W CB -0.750 28.148 29.460 -0.936 0.000 1.142 342 W HN 0.210 nan 8.180 nan 0.000 0.512 343 M N -0.632 118.681 119.600 -0.477 0.000 2.236 343 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 343 M C 2.259 178.051 176.300 -0.846 0.000 1.070 343 M CA 1.382 56.164 55.300 -0.864 0.000 1.137 343 M CB -0.657 30.867 32.600 -1.793 0.000 1.378 343 M HN -0.197 nan 8.290 nan 0.000 0.426 344 R N -0.123 120.026 120.500 -0.586 0.000 2.091 344 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 344 R C 1.968 178.162 176.300 -0.176 0.000 1.136 344 R CA 1.506 57.486 56.100 -0.200 0.000 0.959 344 R CB -0.440 29.836 30.300 -0.039 0.000 0.856 344 R HN 0.362 nan 8.270 nan 0.000 0.437 345 L N -0.524 120.591 121.223 -0.179 0.000 2.109 345 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 345 L C 2.621 179.411 176.870 -0.134 0.000 1.086 345 L CA 0.829 55.601 54.840 -0.114 0.000 0.760 345 L CB -0.307 41.713 42.059 -0.065 0.000 0.910 345 L HN 0.399 nan 8.230 nan 0.000 0.437 346 C N -0.385 118.796 119.300 -0.198 0.000 2.425 346 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 346 C C 2.864 177.630 174.990 -0.374 0.000 1.280 346 C CA 1.740 60.629 59.018 -0.215 0.000 1.744 346 C CB -0.721 26.915 27.740 -0.173 0.000 1.989 346 C HN 0.693 nan 8.230 nan 0.000 0.491 347 T N -3.309 110.973 114.554 -0.454 0.000 2.999 347 T HA 0.072 4.422 4.350 -0.000 0.000 0.247 347 T C 0.969 175.512 174.700 -0.262 0.000 1.012 347 T CA 0.984 62.722 62.100 -0.603 0.000 1.048 347 T CB -0.097 68.299 68.868 -0.787 0.000 1.020 347 T HN 0.451 nan 8.240 nan 0.000 0.478 348 S N 0.614 116.230 115.700 -0.141 0.000 3.073 348 S HA 0.685 5.155 4.470 -0.000 0.000 0.252 348 S C 0.421 175.005 174.600 -0.026 0.000 0.953 348 S CA -0.419 57.756 58.200 -0.040 0.000 1.105 348 S CB -0.044 63.173 63.200 0.028 0.000 1.070 348 S HN 0.718 nan 8.310 nan 0.000 0.574 349 A N 2.588 125.381 122.820 -0.045 0.000 2.566 349 A HA 0.466 4.786 4.320 -0.000 0.000 0.245 349 A C 0.857 178.437 177.584 -0.008 0.000 1.056 349 A CA 0.407 52.430 52.037 -0.024 0.000 0.757 349 A CB -0.322 18.664 19.000 -0.023 0.000 0.979 349 A HN 0.664 nan 8.150 nan 0.000 0.508 350 T N 0.410 114.964 114.554 -0.001 0.000 2.943 350 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 350 T C 0.774 175.478 174.700 0.007 0.000 1.015 350 T CA -0.362 61.741 62.100 0.005 0.000 1.042 350 T CB 1.489 70.361 68.868 0.007 0.000 1.055 350 T HN 0.567 nan 8.240 nan 0.000 0.500 351 E N 0.995 121.200 120.200 0.009 0.000 2.085 351 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 351 E C 2.361 178.967 176.600 0.010 0.000 0.994 351 E CA 1.984 58.390 56.400 0.010 0.000 0.801 351 E CB -0.363 29.344 29.700 0.011 0.000 0.743 351 E HN 0.788 nan 8.360 nan 0.000 0.453 352 S N 0.445 116.149 115.700 0.008 0.000 2.357 352 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 352 S C 1.976 176.581 174.600 0.008 0.000 1.031 352 S CA 1.219 59.423 58.200 0.007 0.000 0.982 352 S CB -0.651 62.551 63.200 0.004 0.000 0.853 352 S HN 0.501 nan 8.310 nan 0.000 0.458 353 E N 1.176 121.381 120.200 0.009 0.000 2.209 353 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 353 E C 1.851 178.461 176.600 0.017 0.000 0.993 353 E CA 1.446 57.853 56.400 0.013 0.000 0.819 353 E CB -0.636 29.071 29.700 0.011 0.000 0.745 353 E HN 0.478 nan 8.360 nan 0.000 0.477 354 V N 0.994 120.917 119.914 0.016 0.000 2.548 354 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 354 V C 2.302 178.407 176.094 0.019 0.000 1.055 354 V CA 1.244 63.556 62.300 0.020 0.000 1.065 354 V CB -0.406 31.428 31.823 0.019 0.000 0.681 354 V HN 0.210 nan 8.190 nan 0.000 0.462 355 L N 0.282 121.513 121.223 0.014 0.000 2.017 355 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 355 L C 2.604 179.477 176.870 0.005 0.000 1.073 355 L CA 2.026 56.871 54.840 0.009 0.000 0.745 355 L CB -0.649 41.413 42.059 0.004 0.000 0.894 355 L HN 0.198 nan 8.230 nan 0.000 0.432 356 R N -0.872 119.632 120.500 0.008 0.000 2.081 356 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 356 R C 2.161 178.471 176.300 0.017 0.000 1.131 356 R CA 1.462 57.568 56.100 0.009 0.000 0.960 356 R CB -0.778 29.530 30.300 0.014 0.000 0.856 356 R HN 0.525 nan 8.270 nan 0.000 0.436 357 G N 1.009 109.825 108.800 0.026 0.000 2.446 357 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 357 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 357 G C 1.249 176.165 174.900 0.026 0.000 1.168 357 G CA 0.897 46.018 45.100 0.035 0.000 0.771 357 G HN 0.317 nan 8.290 nan 0.000 0.551 358 K N 0.214 120.626 120.400 0.021 0.000 2.026 358 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 358 K C 2.443 179.043 176.600 0.001 0.000 1.048 358 K CA 1.207 57.506 56.287 0.019 0.000 0.929 358 K CB -0.195 32.319 32.500 0.024 0.000 0.713 358 K HN 0.136 nan 8.250 nan 0.000 0.439 359 N N 1.233 119.924 118.700 -0.014 0.000 2.104 359 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 359 N C 1.881 177.372 175.510 -0.032 0.000 1.024 359 N CA 1.086 54.110 53.050 -0.043 0.000 0.853 359 N CB -0.325 38.135 38.487 -0.046 0.000 1.008 359 N HN 0.111 nan 8.380 nan 0.000 0.424 360 L N 0.029 121.250 121.223 -0.003 0.000 2.083 360 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 360 L C 2.188 179.062 176.870 0.006 0.000 1.083 360 L CA 0.560 55.408 54.840 0.013 0.000 0.752 360 L CB -0.303 41.784 42.059 0.045 0.000 0.899 360 L HN 0.133 nan 8.230 nan 0.000 0.433 361 L N -0.238 120.986 121.223 0.002 0.000 2.072 361 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 361 L C 2.679 179.539 176.870 -0.016 0.000 1.079 361 L CA 1.528 56.361 54.840 -0.013 0.000 0.752 361 L CB -0.338 41.715 42.059 -0.010 0.000 0.906 361 L HN 0.054 nan 8.230 nan 0.000 0.436 362 R N -0.493 120.007 120.500 -0.001 0.000 2.096 362 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 362 R C 2.120 178.429 176.300 0.014 0.000 1.127 362 R CA 1.531 57.647 56.100 0.025 0.000 0.968 362 R CB -0.642 29.651 30.300 -0.011 0.000 0.861 362 R HN 0.445 nan 8.270 nan 0.000 0.440 363 N N 0.500 119.189 118.700 -0.017 0.000 2.142 363 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 363 N C 1.725 177.241 175.510 0.009 0.000 1.023 363 N CA 1.366 54.411 53.050 -0.009 0.000 0.852 363 N CB -0.097 38.378 38.487 -0.021 0.000 0.998 363 N HN 0.235 nan 8.380 nan 0.000 0.424 364 A N 1.539 124.360 122.820 0.001 0.000 1.877 364 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 364 A C 2.319 179.905 177.584 0.004 0.000 1.186 364 A CA 1.009 53.045 52.037 -0.002 0.000 0.620 364 A CB -0.846 18.137 19.000 -0.029 0.000 0.822 364 A HN 0.282 nan 8.150 nan 0.000 0.443 365 L N -0.349 120.857 121.223 -0.027 0.000 2.083 365 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 365 L C 2.252 179.143 176.870 0.035 0.000 1.083 365 L CA 1.722 56.535 54.840 -0.046 0.000 0.752 365 L CB -0.128 41.865 42.059 -0.110 0.000 0.899 365 L HN 0.157 nan 8.230 nan 0.000 0.433 366 V N -1.692 118.257 119.914 0.058 0.000 2.535 366 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 366 V C 2.592 178.721 176.094 0.058 0.000 1.045 366 V CA 1.541 63.887 62.300 0.077 0.000 1.058 366 V CB 0.124 32.017 31.823 0.116 0.000 0.689 366 V HN 0.483 nan 8.190 nan 0.000 0.461 367 S N -0.840 114.890 115.700 0.051 0.000 2.383 367 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 367 S C 2.025 176.647 174.600 0.037 0.000 1.026 367 S CA 1.885 60.106 58.200 0.036 0.000 0.981 367 S CB -0.314 62.904 63.200 0.030 0.000 0.818 367 S HN 0.820 nan 8.310 nan 0.000 0.472 368 H N 0.632 119.686 119.070 -0.026 0.000 2.357 368 H HA 0.158 4.714 4.556 -0.000 0.000 0.301 368 H C 0.883 176.194 175.328 -0.030 0.000 1.082 368 H CA 1.157 57.185 56.048 -0.034 0.000 1.342 368 H CB -0.082 29.650 29.762 -0.050 0.000 1.389 368 H HN 0.218 nan 8.280 nan 0.000 0.511 369 L N 1.981 123.221 121.223 0.027 0.000 2.919 369 L HA 0.084 4.424 4.340 -0.000 0.000 0.242 369 L C -0.475 176.369 176.870 -0.043 0.000 1.366 369 L CA 0.469 55.302 54.840 -0.011 0.000 1.212 369 L CB -0.927 41.165 42.059 0.054 0.000 1.604 369 L HN 0.340 nan 8.230 nan 0.000 0.433 370 D N 1.026 121.372 120.400 -0.090 0.000 2.461 370 D HA 0.553 5.193 4.640 -0.000 0.000 0.240 370 D C 0.490 176.744 176.300 -0.076 0.000 1.094 370 D CA 0.340 54.302 54.000 -0.063 0.000 0.868 370 D CB 1.964 42.733 40.800 -0.052 0.000 1.062 370 D HN 0.437 nan 8.370 nan 0.000 0.530 371 G N 1.661 110.430 108.800 -0.052 0.000 2.619 371 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.686 371 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.686 371 G C 1.058 175.929 174.900 -0.048 0.000 1.256 371 G CA -0.037 45.037 45.100 -0.044 0.000 0.826 371 G HN 0.349 nan 8.290 nan 0.000 0.619 372 T N -2.534 112.004 114.554 -0.025 0.000 2.746 372 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 372 T C 2.348 177.026 174.700 -0.035 0.000 1.039 372 T CA 2.940 65.032 62.100 -0.014 0.000 1.142 372 T CB -0.683 68.196 68.868 0.018 0.000 0.866 372 T HN 0.961 nan 8.240 nan 0.000 0.444 373 T N 3.029 117.552 114.554 -0.051 0.000 2.643 373 T HA -0.001 4.349 4.350 -0.000 0.000 0.264 373 T C -0.338 174.272 174.700 -0.150 0.000 1.045 373 T CA 1.572 63.607 62.100 -0.109 0.000 1.155 373 T CB -1.393 67.421 68.868 -0.091 0.000 0.863 373 T HN 0.393 nan 8.240 nan 0.000 0.420 374 P HA -0.008 nan 4.420 nan 0.000 0.216 374 P C 1.621 178.845 177.300 -0.127 0.000 1.150 374 P CA 0.576 63.545 63.100 -0.220 0.000 0.837 374 P CB -0.190 31.260 31.700 -0.416 0.000 0.786 375 V N -0.730 119.121 119.914 -0.105 0.000 2.379 375 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 375 V C 2.615 178.634 176.094 -0.125 0.000 1.044 375 V CA 1.873 64.127 62.300 -0.077 0.000 1.036 375 V CB -1.377 30.417 31.823 -0.049 0.000 0.664 375 V HN 0.261 nan 8.190 nan 0.000 0.453 376 C N 0.168 119.389 119.300 -0.130 0.000 2.425 376 C HA -0.155 4.304 4.460 -0.000 0.000 0.277 376 C C 2.823 177.525 174.990 -0.479 0.000 1.280 376 C CA 1.551 60.459 59.018 -0.183 0.000 1.744 376 C CB -0.870 26.854 27.740 -0.027 0.000 1.989 376 C HN 0.677 nan 8.230 nan 0.000 0.491 377 E N 0.385 120.375 120.200 -0.350 0.000 2.110 377 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 377 E C 1.629 177.934 176.600 -0.492 0.000 0.988 377 E CA 1.912 58.071 56.400 -0.402 0.000 0.804 377 E CB -0.518 29.211 29.700 0.049 0.000 0.745 377 E HN 0.699 nan 8.360 nan 0.000 0.458 378 D N -0.073 120.171 120.400 -0.260 0.000 2.144 378 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 378 D C 2.097 178.254 176.300 -0.239 0.000 0.978 378 D CA 0.877 54.777 54.000 -0.166 0.000 0.833 378 D CB -0.067 40.721 40.800 -0.019 0.000 0.961 378 D HN 0.235 nan 8.370 nan 0.000 0.470 379 I N -0.050 120.336 120.570 -0.306 0.000 2.202 379 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 379 I C 2.534 178.397 176.117 -0.424 0.000 1.091 379 I CA 1.285 62.416 61.300 -0.281 0.000 1.368 379 I CB -0.552 37.315 38.000 -0.221 0.000 1.058 379 I HN 0.075 nan 8.210 nan 0.000 0.410 380 G N 0.418 108.729 108.800 -0.815 0.000 2.421 380 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 380 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 380 G C 1.789 176.229 174.900 -0.768 0.000 1.171 380 G CA 0.861 45.356 45.100 -1.009 0.000 0.775 380 G HN 0.210 nan 8.290 nan 0.000 0.543 381 R N 0.179 120.178 120.500 -0.835 0.000 2.066 381 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 381 R C 2.916 178.881 176.300 -0.559 0.000 1.131 381 R CA 1.579 57.300 56.100 -0.631 0.000 0.955 381 R CB -0.453 29.560 30.300 -0.477 0.000 0.851 381 R HN 0.292 nan 8.270 nan 0.000 0.432 382 S N 0.346 115.839 115.700 -0.345 0.000 2.359 382 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 382 S C 1.646 176.167 174.600 -0.130 0.000 1.035 382 S CA 1.017 59.148 58.200 -0.114 0.000 1.018 382 S CB -0.232 63.037 63.200 0.114 0.000 0.876 382 S HN 0.236 nan 8.310 nan 0.000 0.448 383 L N 1.090 122.223 121.223 -0.151 0.000 2.131 383 L HA -0.023 4.316 4.340 -0.000 0.000 0.210 383 L C 2.061 178.861 176.870 -0.117 0.000 1.092 383 L CA 1.444 56.222 54.840 -0.103 0.000 0.759 383 L CB -1.051 40.950 42.059 -0.097 0.000 0.903 383 L HN 0.374 nan 8.230 nan 0.000 0.435 384 L N -0.950 120.158 121.223 -0.192 0.000 2.240 384 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 384 L C 2.413 179.177 176.870 -0.175 0.000 1.106 384 L CA 1.461 56.220 54.840 -0.135 0.000 0.793 384 L CB -0.353 41.645 42.059 -0.102 0.000 0.927 384 L HN 0.440 nan 8.230 nan 0.000 0.446 385 T N -4.565 109.731 114.554 -0.430 0.000 3.053 385 T HA -0.054 4.296 4.350 -0.000 0.000 0.236 385 T C 1.518 175.999 174.700 -0.364 0.000 0.996 385 T CA 0.266 62.000 62.100 -0.610 0.000 1.185 385 T CB -0.468 67.528 68.868 -1.454 0.000 0.892 385 T HN 0.064 nan 8.240 nan 0.000 0.432 386 Y N 1.896 122.145 120.300 -0.084 0.000 2.523 386 Y HA 0.488 5.038 4.550 -0.000 0.000 0.279 386 Y C 2.224 178.106 175.900 -0.029 0.000 1.139 386 Y CA -0.543 57.547 58.100 -0.016 0.000 1.296 386 Y CB -0.555 37.904 38.460 -0.001 0.000 1.045 386 Y HN 0.518 nan 8.280 nan 0.000 0.538 387 G N 0.956 109.791 108.800 0.059 0.000 2.184 387 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 387 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 387 G C 0.382 175.294 174.900 0.020 0.000 0.975 387 G CA 0.552 45.669 45.100 0.029 0.000 0.642 387 G HN 0.549 nan 8.290 nan 0.000 0.536 388 R N -2.123 118.400 120.500 0.039 0.000 2.733 388 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 388 R C -0.824 175.485 176.300 0.015 0.000 1.029 388 R CA -1.150 54.950 56.100 0.002 0.000 0.888 388 R CB 0.777 31.062 30.300 -0.024 0.000 1.251 388 R HN 0.118 nan 8.270 nan 0.000 0.464 389 R N 1.430 121.914 120.500 -0.027 0.000 2.216 389 R HA 0.361 4.701 4.340 -0.000 0.000 0.332 389 R C -0.625 175.622 176.300 -0.089 0.000 1.056 389 R CA -0.238 55.848 56.100 -0.023 0.000 0.901 389 R CB 0.395 30.673 30.300 -0.037 0.000 1.039 389 R HN 0.588 nan 8.270 nan 0.000 0.456 390 I N 8.444 128.929 120.570 -0.140 0.000 2.363 390 I HA 0.197 4.366 4.170 -0.000 0.000 0.292 390 I C -1.567 174.352 176.117 -0.330 0.000 1.075 390 I CA -1.823 59.224 61.300 -0.421 0.000 1.333 390 I CB 0.950 38.361 38.000 -0.981 0.000 1.415 390 I HN 0.528 nan 8.210 nan 0.000 0.502 391 P HA 0.061 nan 4.420 nan 0.000 0.272 391 P C 0.715 177.956 177.300 -0.098 0.000 1.230 391 P CA -0.340 62.682 63.100 -0.129 0.000 0.788 391 P CB 1.082 32.708 31.700 -0.123 0.000 0.949 392 L N 1.761 123.023 121.223 0.065 0.000 2.079 392 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 392 L C 2.712 179.635 176.870 0.089 0.000 1.081 392 L CA 2.660 57.607 54.840 0.179 0.000 0.752 392 L CB -1.403 40.730 42.059 0.123 0.000 0.896 392 L HN 0.446 nan 8.230 nan 0.000 0.433 393 A N -1.090 121.718 122.820 -0.020 0.000 1.933 393 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 393 A C 2.358 179.913 177.584 -0.049 0.000 1.175 393 A CA 1.694 53.700 52.037 -0.050 0.000 0.628 393 A CB -0.481 18.473 19.000 -0.077 0.000 0.814 393 A HN 0.461 nan 8.150 nan 0.000 0.444 394 E N -1.021 119.104 120.200 -0.125 0.000 2.077 394 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 394 E C 1.840 178.347 176.600 -0.156 0.000 0.989 394 E CA 1.262 57.538 56.400 -0.206 0.000 0.800 394 E CB -0.190 29.286 29.700 -0.373 0.000 0.746 394 E HN 0.848 nan 8.360 nan 0.000 0.452 395 W N 0.961 122.237 121.300 -0.040 0.000 2.335 395 W HA -0.210 4.450 4.660 -0.000 0.000 0.311 395 W C 2.475 179.001 176.519 0.012 0.000 1.213 395 W CA 0.739 58.071 57.345 -0.022 0.000 1.274 395 W CB -0.242 29.210 29.460 -0.014 0.000 1.148 395 W HN 0.161 nan 8.180 nan 0.000 0.498 396 E N 0.617 120.965 120.200 0.248 0.000 2.085 396 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 396 E C 2.186 178.865 176.600 0.132 0.000 0.994 396 E CA 2.038 58.554 56.400 0.193 0.000 0.801 396 E CB -0.829 28.959 29.700 0.147 0.000 0.743 396 E HN 0.030 nan 8.360 nan 0.000 0.453 397 S N -0.305 115.438 115.700 0.072 0.000 2.351 397 S HA -0.223 4.247 4.470 -0.000 0.000 0.220 397 S C 2.177 176.810 174.600 0.055 0.000 1.035 397 S CA 1.726 59.949 58.200 0.039 0.000 1.031 397 S CB -0.363 62.831 63.200 -0.010 0.000 0.928 397 S HN 0.339 nan 8.310 nan 0.000 0.433 398 R N -0.247 120.292 120.500 0.065 0.000 2.148 398 R HA 0.090 4.430 4.340 -0.000 0.000 0.227 398 R C 2.167 178.539 176.300 0.121 0.000 1.103 398 R CA 1.307 57.460 56.100 0.088 0.000 0.983 398 R CB -0.267 30.093 30.300 0.101 0.000 0.874 398 R HN 0.524 nan 8.270 nan 0.000 0.451 399 I N -0.242 120.414 120.570 0.143 0.000 2.235 399 I HA -0.163 4.007 4.170 -0.000 0.000 0.241 399 I C 2.376 178.547 176.117 0.090 0.000 1.085 399 I CA 1.096 62.469 61.300 0.121 0.000 1.378 399 I CB -0.257 37.822 38.000 0.133 0.000 1.076 399 I HN 0.158 nan 8.210 nan 0.000 0.415 400 A N 0.018 122.894 122.820 0.092 0.000 2.024 400 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 400 A C 2.194 179.812 177.584 0.056 0.000 1.164 400 A CA 1.847 53.928 52.037 0.074 0.000 0.643 400 A CB -0.652 18.395 19.000 0.079 0.000 0.806 400 A HN 0.463 nan 8.150 nan 0.000 0.451 401 E N -0.425 119.808 120.200 0.056 0.000 2.204 401 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 401 E C -0.110 176.517 176.600 0.045 0.000 0.989 401 E CA 0.349 56.777 56.400 0.046 0.000 0.824 401 E CB -0.068 29.659 29.700 0.045 0.000 0.756 401 E HN 0.390 nan 8.360 nan 0.000 0.477 402 V N 3.306 123.250 119.914 0.051 0.000 2.479 402 V HA -0.005 4.115 4.120 -0.000 0.000 0.281 402 V C 0.295 176.412 176.094 0.037 0.000 1.031 402 V CA 0.215 62.543 62.300 0.046 0.000 1.038 402 V CB 0.467 32.319 31.823 0.049 0.000 0.981 402 V HN 0.209 nan 8.190 nan 0.000 0.478 403 D N 4.543 124.962 120.400 0.032 0.000 2.654 403 D HA 0.492 5.132 4.640 -0.000 0.000 0.255 403 D C 1.041 177.355 176.300 0.023 0.000 1.101 403 D CA -0.061 53.955 54.000 0.026 0.000 1.116 403 D CB 2.366 43.180 40.800 0.024 0.000 1.348 403 D HN 0.368 nan 8.370 nan 0.000 0.609 404 A N 0.539 123.370 122.820 0.018 0.000 1.917 404 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 404 A C 2.319 179.909 177.584 0.010 0.000 1.182 404 A CA 1.816 53.861 52.037 0.012 0.000 0.633 404 A CB -0.762 18.244 19.000 0.009 0.000 0.819 404 A HN 0.655 nan 8.150 nan 0.000 0.448 405 R N -0.675 119.833 120.500 0.013 0.000 2.081 405 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 405 R C 2.080 178.390 176.300 0.016 0.000 1.131 405 R CA 1.683 57.791 56.100 0.012 0.000 0.960 405 R CB -0.444 29.866 30.300 0.016 0.000 0.856 405 R HN 0.413 nan 8.270 nan 0.000 0.436 406 V N 0.113 120.041 119.914 0.023 0.000 2.261 406 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 406 V C 2.398 178.512 176.094 0.033 0.000 1.047 406 V CA 1.727 64.046 62.300 0.032 0.000 1.015 406 V CB -0.484 31.362 31.823 0.038 0.000 0.642 406 V HN 0.145 nan 8.190 nan 0.000 0.446 407 V N 1.638 121.570 119.914 0.029 0.000 2.252 407 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 407 V C 2.741 178.850 176.094 0.024 0.000 1.056 407 V CA 2.779 65.098 62.300 0.032 0.000 1.022 407 V CB -0.987 30.852 31.823 0.027 0.000 0.641 407 V HN 0.705 nan 8.190 nan 0.000 0.445 408 R N 0.275 120.774 120.500 -0.002 0.000 2.115 408 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 408 R C 2.014 178.296 176.300 -0.030 0.000 1.111 408 R CA 1.887 57.966 56.100 -0.036 0.000 0.976 408 R CB -0.471 29.784 30.300 -0.076 0.000 0.870 408 R HN 0.506 nan 8.270 nan 0.000 0.445 409 E N 0.985 121.182 120.200 -0.004 0.000 2.047 409 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 409 E C 2.010 178.621 176.600 0.018 0.000 0.987 409 E CA 1.518 57.920 56.400 0.003 0.000 0.799 409 E CB 0.153 29.862 29.700 0.015 0.000 0.752 409 E HN 0.135 nan 8.360 nan 0.000 0.449 410 V N -0.197 119.747 119.914 0.050 0.000 2.379 410 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 410 V C 2.283 178.472 176.094 0.157 0.000 1.044 410 V CA 1.323 63.686 62.300 0.105 0.000 1.036 410 V CB -0.223 31.660 31.823 0.101 0.000 0.664 410 V HN 0.503 nan 8.190 nan 0.000 0.453 411 C N -0.278 119.099 119.300 0.128 0.000 2.440 411 C HA -0.111 4.348 4.460 -0.000 0.000 0.278 411 C C 3.147 178.259 174.990 0.204 0.000 1.295 411 C CA 1.402 60.553 59.018 0.222 0.000 1.738 411 C CB -0.933 26.925 27.740 0.195 0.000 1.987 411 C HN 0.599 nan 8.230 nan 0.000 0.492 412 S N 0.328 116.078 115.700 0.084 0.000 2.356 412 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 412 S C 1.895 176.519 174.600 0.039 0.000 1.032 412 S CA 1.325 59.567 58.200 0.070 0.000 1.005 412 S CB -0.350 62.825 63.200 -0.042 0.000 0.867 412 S HN 0.665 nan 8.310 nan 0.000 0.449 413 K N -0.104 120.259 120.400 -0.062 0.000 2.059 413 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 413 K C 1.582 177.900 176.600 -0.469 0.000 1.050 413 K CA 1.807 57.929 56.287 -0.275 0.000 0.927 413 K CB -0.191 32.083 32.500 -0.378 0.000 0.714 413 K HN 0.446 nan 8.250 nan 0.000 0.447 414 Y N -2.099 118.084 120.300 -0.195 0.000 2.479 414 Y HA 0.081 4.631 4.550 -0.000 0.000 0.283 414 Y C 1.619 177.253 175.900 -0.444 0.000 1.109 414 Y CA 0.247 58.115 58.100 -0.388 0.000 1.239 414 Y CB 0.243 38.347 38.460 -0.593 0.000 1.108 414 Y HN -0.024 nan 8.280 nan 0.000 0.548 415 F N -2.388 117.502 119.950 -0.101 0.000 2.419 415 F HA 0.108 4.635 4.527 -0.000 0.000 0.283 415 F C 0.514 176.247 175.800 -0.111 0.000 1.044 415 F CA -0.582 57.284 58.000 -0.223 0.000 1.376 415 F CB -0.761 38.038 39.000 -0.337 0.000 1.131 415 F HN -0.231 nan 8.300 nan 0.000 0.585 416 Y N 2.702 123.045 120.300 0.071 0.000 2.770 416 Y HA 0.054 4.604 4.550 -0.000 0.000 0.342 416 Y C 0.611 176.551 175.900 0.067 0.000 1.221 416 Y CA -0.061 58.070 58.100 0.051 0.000 1.560 416 Y CB -0.651 37.832 38.460 0.038 0.000 1.213 416 Y HN 0.246 nan 8.280 nan 0.000 0.525 417 D N 2.592 122.815 120.400 -0.295 0.000 2.699 417 D HA -0.212 4.428 4.640 -0.000 0.000 0.239 417 D C -1.066 175.229 176.300 -0.008 0.000 1.136 417 D CA 0.725 54.647 54.000 -0.129 0.000 0.668 417 D CB -0.427 40.304 40.800 -0.114 0.000 1.060 417 D HN 0.509 nan 8.370 nan 0.000 0.429 418 Q N -0.347 119.453 119.800 -0.000 0.000 2.348 418 Q HA 0.485 4.825 4.340 -0.000 0.000 0.271 418 Q C -0.349 175.694 176.000 0.072 0.000 1.067 418 Q CA -0.581 55.231 55.803 0.015 0.000 0.839 418 Q CB 1.961 30.669 28.738 -0.051 0.000 1.354 418 Q HN 0.268 nan 8.270 nan 0.000 0.447 419 C N 4.153 123.537 119.300 0.140 0.000 2.373 419 C HA 0.355 4.815 4.460 -0.000 0.000 0.354 419 C C -1.771 173.417 174.990 0.330 0.000 1.249 419 C CA -0.909 58.264 59.018 0.259 0.000 1.784 419 C CB -0.177 27.749 27.740 0.310 0.000 2.408 419 C HN 0.486 nan 8.230 nan 0.000 0.542 420 P HA 0.286 nan 4.420 nan 0.000 0.274 420 P C -0.761 176.760 177.300 0.368 0.000 1.231 420 P CA 0.062 63.328 63.100 0.276 0.000 0.790 420 P CB 0.813 32.593 31.700 0.132 0.000 0.951 421 A N 2.634 125.644 122.820 0.317 0.000 2.301 421 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 421 A C -0.416 177.251 177.584 0.139 0.000 1.185 421 A CA -0.489 51.599 52.037 0.084 0.000 0.830 421 A CB 0.327 19.233 19.000 -0.156 0.000 1.112 421 A HN 0.356 nan 8.150 nan 0.000 0.508 422 V N 1.724 121.721 119.914 0.137 0.000 2.531 422 V HA 0.716 4.836 4.120 -0.000 0.000 0.301 422 V C 0.122 176.268 176.094 0.087 0.000 1.034 422 V CA -0.177 62.202 62.300 0.132 0.000 0.865 422 V CB 1.556 33.485 31.823 0.178 0.000 0.995 422 V HN 1.247 nan 8.190 nan 0.000 0.424 423 A N 3.439 126.301 122.820 0.071 0.000 2.359 423 A HA 0.938 5.258 4.320 -0.000 0.000 0.303 423 A C -0.044 177.617 177.584 0.128 0.000 1.066 423 A CA -0.125 51.971 52.037 0.099 0.000 0.730 423 A CB 1.665 20.729 19.000 0.106 0.000 1.211 423 A HN 1.113 nan 8.150 nan 0.000 0.439 424 G N 0.324 109.234 108.800 0.183 0.000 2.519 424 G HA2 0.721 4.681 3.960 -0.000 0.000 0.307 424 G HA3 0.721 4.681 3.960 -0.000 0.000 0.307 424 G C -1.655 173.474 174.900 0.381 0.000 1.266 424 G CA -0.507 44.723 45.100 0.216 0.000 0.970 424 G HN 0.921 nan 8.290 nan 0.000 0.481 425 F N 0.609 120.650 119.950 0.151 0.000 2.635 425 F HA 0.671 5.197 4.527 -0.000 0.000 0.314 425 F C 0.449 176.299 175.800 0.083 0.000 1.119 425 F CA 0.208 58.281 58.000 0.122 0.000 1.000 425 F CB 1.539 40.578 39.000 0.065 0.000 1.278 425 F HN 1.614 nan 8.300 nan 0.000 0.446 426 G N 5.282 114.029 108.800 -0.089 0.000 2.516 426 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.220 426 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.220 426 G C -2.988 171.908 174.900 -0.007 0.000 1.165 426 G CA -0.477 44.476 45.100 -0.245 0.000 1.013 426 G HN 0.498 nan 8.290 nan 0.000 0.590 427 P HA 0.398 nan 4.420 nan 0.000 0.247 427 P C 0.692 178.054 177.300 0.103 0.000 1.756 427 P CA -0.003 63.126 63.100 0.049 0.000 1.117 427 P CB -0.852 30.873 31.700 0.042 0.000 1.869 428 I N -2.033 118.604 120.570 0.111 0.000 3.927 428 I HA 0.289 4.459 4.170 -0.000 0.000 0.332 428 I C 1.487 177.672 176.117 0.113 0.000 1.485 428 I CA -0.204 61.172 61.300 0.126 0.000 1.131 428 I CB -0.080 38.008 38.000 0.147 0.000 1.092 428 I HN 0.026 nan 8.210 nan 0.000 0.410 429 E N 1.764 122.025 120.200 0.101 0.000 2.147 429 E HA -0.298 4.051 4.350 -0.000 0.000 0.199 429 E C 1.934 178.584 176.600 0.084 0.000 1.005 429 E CA 1.493 57.945 56.400 0.086 0.000 0.810 429 E CB 0.059 29.805 29.700 0.077 0.000 0.736 429 E HN 0.711 nan 8.360 nan 0.000 0.460 430 Q N 0.211 120.068 119.800 0.096 0.000 2.360 430 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 430 Q C -0.124 175.926 176.000 0.082 0.000 0.915 430 Q CA -0.342 55.508 55.803 0.077 0.000 0.943 430 Q CB 0.268 29.048 28.738 0.070 0.000 1.064 430 Q HN 0.155 nan 8.270 nan 0.000 0.511 431 L N 2.630 123.913 121.223 0.100 0.000 2.477 431 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 431 L C -2.344 174.579 176.870 0.089 0.000 1.157 431 L CA -1.296 53.610 54.840 0.109 0.000 0.889 431 L CB 0.385 42.516 42.059 0.119 0.000 1.158 431 L HN -0.099 nan 8.230 nan 0.000 0.473 432 P HA -0.022 nan 4.420 nan 0.000 0.266 432 P C -0.733 176.608 177.300 0.068 0.000 1.193 432 P CA -0.067 63.070 63.100 0.060 0.000 0.770 432 P CB 0.335 32.064 31.700 0.049 0.000 0.836 433 D N 1.469 121.909 120.400 0.066 0.000 2.400 433 D HA -0.115 4.525 4.640 -0.000 0.000 0.238 433 D C 0.751 177.116 176.300 0.108 0.000 1.157 433 D CA -0.016 54.039 54.000 0.092 0.000 0.889 433 D CB 0.457 41.305 40.800 0.079 0.000 1.199 433 D HN 0.371 nan 8.370 nan 0.000 0.436 434 Y N 3.885 124.211 120.300 0.044 0.000 2.165 434 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 434 Y C 2.108 178.042 175.900 0.055 0.000 1.155 434 Y CA 1.792 59.921 58.100 0.048 0.000 1.164 434 Y CB -0.137 38.345 38.460 0.036 0.000 0.978 434 Y HN 0.477 nan 8.280 nan 0.000 0.513 435 N N 0.105 118.937 118.700 0.219 0.000 2.094 435 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 435 N C 1.872 177.409 175.510 0.045 0.000 1.023 435 N CA 1.458 54.596 53.050 0.147 0.000 0.857 435 N CB -0.236 38.332 38.487 0.135 0.000 1.013 435 N HN 0.379 nan 8.380 nan 0.000 0.426 436 R N 0.809 121.321 120.500 0.021 0.000 2.073 436 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 436 R C 2.400 178.668 176.300 -0.054 0.000 1.120 436 R CA 0.375 56.472 56.100 -0.005 0.000 0.967 436 R CB -0.753 29.556 30.300 0.014 0.000 0.862 436 R HN 0.320 nan 8.270 nan 0.000 0.436 437 I N 0.641 121.152 120.570 -0.098 0.000 2.163 437 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 437 I C 2.631 178.631 176.117 -0.195 0.000 1.085 437 I CA 1.295 62.505 61.300 -0.150 0.000 1.347 437 I CB -0.220 37.647 38.000 -0.221 0.000 1.044 437 I HN 0.019 nan 8.210 nan 0.000 0.408 438 R N 0.881 121.215 120.500 -0.277 0.000 2.115 438 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 438 R C 2.150 178.423 176.300 -0.045 0.000 1.111 438 R CA 1.674 57.684 56.100 -0.151 0.000 0.976 438 R CB -0.627 29.641 30.300 -0.052 0.000 0.870 438 R HN 0.164 nan 8.270 nan 0.000 0.445 439 S N -0.736 114.905 115.700 -0.099 0.000 2.406 439 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 439 S C 1.647 175.896 174.600 -0.586 0.000 1.020 439 S CA 1.020 59.020 58.200 -0.333 0.000 0.965 439 S CB -0.201 62.897 63.200 -0.169 0.000 0.798 439 S HN 0.652 nan 8.310 nan 0.000 0.488 440 G N 0.764 109.402 108.800 -0.269 0.000 2.708 440 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.210 440 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.210 440 G C 0.986 175.761 174.900 -0.207 0.000 1.141 440 G CA 0.293 45.277 45.100 -0.193 0.000 0.788 440 G HN 0.340 nan 8.290 nan 0.000 0.531 441 M N 0.117 119.591 119.600 -0.211 0.000 2.561 441 M HA 0.325 4.805 4.480 -0.000 0.000 0.238 441 M C -0.022 176.117 176.300 -0.268 0.000 1.131 441 M CA -0.320 54.896 55.300 -0.139 0.000 1.046 441 M CB -1.086 31.497 32.600 -0.027 0.000 1.532 441 M HN 0.347 nan 8.290 nan 0.000 0.497 442 F N -3.012 116.756 119.950 -0.304 0.000 2.711 442 F HA 0.721 5.248 4.527 -0.000 0.000 0.313 442 F C -2.065 173.815 175.800 0.133 0.000 1.141 442 F CA -1.824 55.936 58.000 -0.400 0.000 0.941 442 F CB 0.790 39.552 39.000 -0.397 0.000 1.349 442 F HN -0.166 nan 8.300 nan 0.000 0.464 443 W N 3.063 124.615 121.300 0.421 0.000 2.739 443 W HA 0.560 5.220 4.660 -0.000 0.000 0.331 443 W C 0.440 177.252 176.519 0.488 0.000 1.049 443 W CA -1.721 55.823 57.345 0.331 0.000 1.234 443 W CB 1.881 31.517 29.460 0.294 0.000 1.404 443 W HN 0.645 nan 8.180 nan 0.000 0.477 444 L N 2.901 124.444 121.223 0.533 0.000 2.191 444 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 444 L C 2.636 179.664 176.870 0.264 0.000 1.103 444 L CA 1.347 56.411 54.840 0.373 0.000 0.769 444 L CB -0.514 41.698 42.059 0.254 0.000 0.908 444 L HN 0.415 nan 8.230 nan 0.000 0.438 445 R N -0.135 120.502 120.500 0.228 0.000 2.148 445 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 445 R C 0.990 177.463 176.300 0.287 0.000 1.103 445 R CA 0.665 56.868 56.100 0.172 0.000 0.983 445 R CB -0.316 30.007 30.300 0.038 0.000 0.874 445 R HN 0.191 nan 8.270 nan 0.000 0.451 446 F N 0.000 120.124 119.950 0.290 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.149 58.000 0.248 0.000 1.383 446 F CB 0.000 39.172 39.000 0.287 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574