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 1be3_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 0.000 174.711 174.700 0.019 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 A N 1.868 124.703 122.820 0.025 0.000 2.580 2 A HA 0.647 4.966 4.320 -0.000 0.000 0.301 2 A C -0.738 176.873 177.584 0.045 0.000 1.054 2 A CA -0.582 51.473 52.037 0.029 0.000 0.751 2 A CB 1.305 20.321 19.000 0.027 0.000 1.275 2 A HN 0.837 nan 8.150 nan 0.000 0.403 3 T N 1.528 116.111 114.554 0.049 0.000 2.912 3 T HA 0.458 4.807 4.350 -0.000 0.000 0.288 3 T C 0.942 175.707 174.700 0.109 0.000 1.030 3 T CA -0.084 62.063 62.100 0.078 0.000 1.020 3 T CB 1.007 69.912 68.868 0.061 0.000 1.056 3 T HN 0.878 nan 8.240 nan 0.000 0.480 4 Y N 3.011 123.323 120.300 0.020 0.000 1.997 4 Y HA -0.334 4.216 4.550 -0.000 0.000 0.265 4 Y C 2.401 178.317 175.900 0.027 0.000 1.193 4 Y CA 2.389 60.504 58.100 0.025 0.000 1.106 4 Y CB -1.138 37.340 38.460 0.029 0.000 0.940 4 Y HN 0.792 nan 8.280 nan 0.000 0.494 5 A N 0.727 123.425 122.820 -0.204 0.000 1.873 5 A HA -0.377 3.943 4.320 -0.000 0.000 0.219 5 A C 2.132 179.599 177.584 -0.195 0.000 1.269 5 A CA 2.751 54.626 52.037 -0.270 0.000 0.671 5 A CB -1.220 17.724 19.000 -0.092 0.000 0.842 5 A HN 0.677 nan 8.150 nan 0.000 0.460 6 Q N -0.929 118.820 119.800 -0.085 0.000 1.943 6 Q HA -0.330 4.010 4.340 -0.000 0.000 0.213 6 Q C 2.447 178.410 176.000 -0.062 0.000 1.017 6 Q CA 2.065 57.837 55.803 -0.053 0.000 0.874 6 Q CB -1.514 27.214 28.738 -0.016 0.000 0.960 6 Q HN 0.771 nan 8.270 nan 0.000 0.417 7 A N 1.329 124.128 122.820 -0.034 0.000 1.920 7 A HA -0.298 4.021 4.320 -0.000 0.000 0.229 7 A C 2.337 179.888 177.584 -0.055 0.000 1.516 7 A CA 2.503 54.530 52.037 -0.016 0.000 0.714 7 A CB -1.344 17.683 19.000 0.045 0.000 0.845 7 A HN 0.417 nan 8.150 nan 0.000 0.493 8 L N -1.826 119.308 121.223 -0.148 0.000 2.021 8 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 8 L C 2.932 179.748 176.870 -0.089 0.000 1.074 8 L CA 2.210 56.958 54.840 -0.152 0.000 0.760 8 L CB -0.484 41.388 42.059 -0.312 0.000 0.889 8 L HN 0.613 nan 8.230 nan 0.000 0.433 9 Q N -0.323 119.423 119.800 -0.091 0.000 2.245 9 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 9 Q C 2.110 178.081 176.000 -0.048 0.000 0.955 9 Q CA 1.370 57.133 55.803 -0.067 0.000 0.870 9 Q CB -0.013 28.686 28.738 -0.064 0.000 0.945 9 Q HN 0.471 nan 8.270 nan 0.000 0.461 10 S N -1.419 114.257 115.700 -0.041 0.000 2.650 10 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 10 S C 0.193 174.781 174.600 -0.021 0.000 0.960 10 S CA -0.395 57.788 58.200 -0.027 0.000 0.925 10 S CB -0.068 63.121 63.200 -0.019 0.000 0.775 10 S HN 0.054 nan 8.310 nan 0.000 0.525 11 V N 3.190 123.091 119.914 -0.022 0.000 2.546 11 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 11 V C -2.176 173.904 176.094 -0.023 0.000 1.050 11 V CA -2.065 60.227 62.300 -0.014 0.000 0.981 11 V CB 0.421 32.243 31.823 -0.002 0.000 0.990 11 V HN 0.245 nan 8.190 nan 0.000 0.474 12 P HA 0.068 nan 4.420 nan 0.000 0.256 12 P C 0.094 177.369 177.300 -0.041 0.000 1.189 12 P CA 0.081 63.164 63.100 -0.028 0.000 0.808 12 P CB -0.060 31.628 31.700 -0.021 0.000 0.793 13 E N 1.239 121.407 120.200 -0.054 0.000 2.438 13 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 13 E C -0.327 176.222 176.600 -0.085 0.000 1.103 13 E CA -0.232 56.125 56.400 -0.073 0.000 0.959 13 E CB -0.104 29.547 29.700 -0.083 0.000 0.958 13 E HN 0.243 nan 8.360 nan 0.000 0.447 14 T N 2.091 116.584 114.554 -0.102 0.000 2.795 14 T HA 0.134 4.484 4.350 -0.000 0.000 0.282 14 T C -0.416 174.185 174.700 -0.165 0.000 0.980 14 T CA -0.631 61.400 62.100 -0.115 0.000 1.012 14 T CB 0.929 69.731 68.868 -0.110 0.000 0.936 14 T HN 0.333 nan 8.240 nan 0.000 0.457 15 Q N 2.437 122.097 119.800 -0.234 0.000 2.360 15 Q HA 0.436 4.776 4.340 -0.000 0.000 0.254 15 Q C -0.639 175.158 176.000 -0.339 0.000 0.975 15 Q CA -0.571 54.962 55.803 -0.449 0.000 0.912 15 Q CB 1.183 29.367 28.738 -0.924 0.000 1.212 15 Q HN 0.413 nan 8.270 nan 0.000 0.452 16 V N 2.070 121.866 119.914 -0.196 0.000 2.481 16 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 16 V C 0.069 176.154 176.094 -0.014 0.000 1.042 16 V CA -0.237 62.024 62.300 -0.066 0.000 0.928 16 V CB 1.552 33.333 31.823 -0.070 0.000 0.986 16 V HN 0.727 nan 8.190 nan 0.000 0.462 17 S N 2.734 118.491 115.700 0.095 0.000 2.671 17 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 17 S C -1.135 173.495 174.600 0.050 0.000 1.165 17 S CA -0.780 57.481 58.200 0.101 0.000 0.822 17 S CB 2.265 65.600 63.200 0.224 0.000 1.150 17 S HN 0.783 nan 8.310 nan 0.000 0.479 18 Q N 1.245 121.061 119.800 0.027 0.000 2.289 18 Q HA 0.552 4.892 4.340 -0.000 0.000 0.270 18 Q C -1.627 174.370 176.000 -0.005 0.000 1.038 18 Q CA -0.570 55.236 55.803 0.005 0.000 0.812 18 Q CB 1.082 29.820 28.738 -0.001 0.000 1.300 18 Q HN 0.651 nan 8.270 nan 0.000 0.427 19 L N 2.379 123.593 121.223 -0.015 0.000 2.475 19 L HA 0.151 4.491 4.340 -0.000 0.000 0.253 19 L C 0.774 177.632 176.870 -0.020 0.000 1.198 19 L CA -0.545 54.281 54.840 -0.024 0.000 0.814 19 L CB 0.383 42.420 42.059 -0.036 0.000 1.134 19 L HN 0.818 nan 8.230 nan 0.000 0.478 20 D N 0.592 120.977 120.400 -0.025 0.000 2.133 20 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 20 D C 1.555 177.843 176.300 -0.021 0.000 0.997 20 D CA 1.650 55.636 54.000 -0.023 0.000 0.840 20 D CB -0.235 40.548 40.800 -0.029 0.000 0.947 20 D HN 0.590 nan 8.370 nan 0.000 0.452 21 N N -0.365 118.321 118.700 -0.022 0.000 2.457 21 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 21 N C 1.346 176.853 175.510 -0.005 0.000 1.050 21 N CA 1.141 54.183 53.050 -0.014 0.000 0.906 21 N CB -0.055 38.426 38.487 -0.009 0.000 0.968 21 N HN 0.234 nan 8.380 nan 0.000 0.445 22 G N -0.759 108.036 108.800 -0.008 0.000 2.148 22 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.157 22 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.157 22 G C -0.598 174.299 174.900 -0.005 0.000 1.012 22 G CA -0.176 44.921 45.100 -0.005 0.000 0.677 22 G HN 0.379 nan 8.290 nan 0.000 0.506 23 L N 2.539 123.757 121.223 -0.008 0.000 2.462 23 L HA 0.518 4.857 4.340 -0.000 0.000 0.272 23 L C 1.024 177.889 176.870 -0.009 0.000 1.166 23 L CA -0.174 54.661 54.840 -0.009 0.000 0.880 23 L CB 0.225 42.272 42.059 -0.020 0.000 1.142 23 L HN 0.298 nan 8.230 nan 0.000 0.473 24 R N 4.689 125.186 120.500 -0.005 0.000 2.312 24 R HA 0.555 4.895 4.340 -0.000 0.000 0.311 24 R C -1.212 175.085 176.300 -0.005 0.000 1.004 24 R CA -0.885 55.211 56.100 -0.006 0.000 0.902 24 R CB 1.299 31.591 30.300 -0.014 0.000 1.073 24 R HN 0.398 nan 8.270 nan 0.000 0.457 25 V N 2.325 122.247 119.914 0.013 0.000 2.376 25 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 25 V C -0.309 175.862 176.094 0.129 0.000 1.015 25 V CA -0.455 61.856 62.300 0.020 0.000 0.834 25 V CB 1.350 33.144 31.823 -0.049 0.000 1.001 25 V HN 0.992 nan 8.190 nan 0.000 0.428 26 A N 4.305 127.169 122.820 0.072 0.000 2.435 26 A HA 1.069 5.389 4.320 -0.000 0.000 0.296 26 A C -0.355 177.283 177.584 0.090 0.000 1.147 26 A CA -0.235 51.858 52.037 0.093 0.000 0.775 26 A CB 2.238 21.211 19.000 -0.045 0.000 1.340 26 A HN 1.433 nan 8.150 nan 0.000 0.427 27 S N -0.288 115.465 115.700 0.088 0.000 2.604 27 S HA 0.452 4.922 4.470 -0.000 0.000 0.296 27 S C -1.335 173.280 174.600 0.025 0.000 1.097 27 S CA -0.594 57.649 58.200 0.072 0.000 0.883 27 S CB 0.926 64.225 63.200 0.164 0.000 1.081 27 S HN 1.059 nan 8.310 nan 0.000 0.448 28 E N 1.523 121.717 120.200 -0.010 0.000 2.183 28 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 28 E C -0.940 175.659 176.600 -0.002 0.000 0.919 28 E CA -0.495 55.894 56.400 -0.018 0.000 0.781 28 E CB 1.683 31.361 29.700 -0.036 0.000 1.140 28 E HN 0.698 nan 8.360 nan 0.000 0.402 29 Q N 1.999 121.800 119.800 0.001 0.000 2.245 29 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 29 Q C -0.260 175.741 176.000 0.002 0.000 0.942 29 Q CA -0.142 55.666 55.803 0.007 0.000 0.896 29 Q CB 1.497 30.242 28.738 0.012 0.000 1.272 29 Q HN 0.594 nan 8.270 nan 0.000 0.442 30 S N 1.022 116.725 115.700 0.005 0.000 2.700 30 S HA 0.043 4.513 4.470 -0.000 0.000 0.272 30 S C 0.125 174.729 174.600 0.007 0.000 1.052 30 S CA 0.470 58.672 58.200 0.004 0.000 1.317 30 S CB 0.348 63.550 63.200 0.004 0.000 1.212 30 S HN 0.754 nan 8.310 nan 0.000 0.675 31 S N 0.959 116.664 115.700 0.009 0.000 3.635 31 S HA -0.118 4.352 4.470 -0.000 0.000 0.328 31 S C -0.257 174.349 174.600 0.011 0.000 1.135 31 S CA 0.861 59.067 58.200 0.010 0.000 0.942 31 S CB -1.108 62.097 63.200 0.008 0.000 0.930 31 S HN 0.777 nan 8.310 nan 0.000 0.512 32 Q N -0.362 119.446 119.800 0.013 0.000 2.297 32 Q HA 0.459 4.799 4.340 -0.000 0.000 0.269 32 Q C -1.599 174.412 176.000 0.018 0.000 1.051 32 Q CA -1.918 53.894 55.803 0.014 0.000 0.869 32 Q CB 0.584 29.329 28.738 0.013 0.000 1.346 32 Q HN 0.154 nan 8.270 nan 0.000 0.457 33 P HA -0.095 nan 4.420 nan 0.000 0.215 33 P C 0.022 177.340 177.300 0.031 0.000 1.157 33 P CA 1.402 64.516 63.100 0.024 0.000 0.868 33 P CB 0.073 31.787 31.700 0.023 0.000 0.788 34 T N -0.175 114.400 114.554 0.035 0.000 2.929 34 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 34 T C 0.336 175.066 174.700 0.050 0.000 1.014 34 T CA -0.720 61.410 62.100 0.049 0.000 1.051 34 T CB 1.209 70.111 68.868 0.056 0.000 1.028 34 T HN 0.268 nan 8.240 nan 0.000 0.485 35 C N -0.017 119.320 119.300 0.063 0.000 2.913 35 C HA 0.907 5.367 4.460 -0.000 0.000 0.322 35 C C -0.212 174.837 174.990 0.099 0.000 1.292 35 C CA -0.621 58.436 59.018 0.066 0.000 1.649 35 C CB 1.064 28.837 27.740 0.056 0.000 2.139 35 C HN 0.842 nan 8.230 nan 0.000 0.475 36 T N 2.383 117.001 114.554 0.107 0.000 3.133 36 T HA 0.423 4.773 4.350 -0.000 0.000 0.368 36 T C -0.301 174.506 174.700 0.180 0.000 1.190 36 T CA -0.197 62.007 62.100 0.172 0.000 1.282 36 T CB 0.401 69.370 68.868 0.167 0.000 1.042 36 T HN 0.826 nan 8.240 nan 0.000 0.536 37 V N 1.337 121.365 119.914 0.190 0.000 2.649 37 V HA 0.900 5.019 4.120 -0.000 0.000 0.292 37 V C 0.834 177.116 176.094 0.315 0.000 1.055 37 V CA -0.580 61.830 62.300 0.184 0.000 1.023 37 V CB 1.219 33.121 31.823 0.131 0.000 0.992 37 V HN 0.841 nan 8.190 nan 0.000 0.480 38 G N 1.999 111.007 108.800 0.347 0.000 2.706 38 G HA2 0.570 4.530 3.960 -0.000 0.000 0.297 38 G HA3 0.570 4.530 3.960 -0.000 0.000 0.297 38 G C -1.581 173.637 174.900 0.529 0.000 1.403 38 G CA -0.583 44.884 45.100 0.613 0.000 0.954 38 G HN 0.592 nan 8.290 nan 0.000 0.500 39 V N 2.232 122.424 119.914 0.464 0.000 2.333 39 V HA 0.346 4.466 4.120 -0.000 0.000 0.274 39 V C -0.495 175.825 176.094 0.376 0.000 1.028 39 V CA -0.533 61.982 62.300 0.358 0.000 0.851 39 V CB 1.105 33.059 31.823 0.217 0.000 1.000 39 V HN 0.727 nan 8.190 nan 0.000 0.456 40 W N 6.485 127.770 121.300 -0.025 0.000 2.175 40 W HA 0.444 5.103 4.660 -0.000 0.000 0.350 40 W C -0.503 175.929 176.519 -0.144 0.000 0.877 40 W CA -0.667 56.611 57.345 -0.112 0.000 1.544 40 W CB 1.217 30.587 29.460 -0.149 0.000 1.585 40 W HN 0.469 nan 8.180 nan 0.000 0.347 41 I N 2.342 122.875 120.570 -0.061 0.000 2.588 41 I HA -0.118 4.052 4.170 -0.000 0.000 0.283 41 I C 1.444 177.450 176.117 -0.186 0.000 1.119 41 I CA 0.890 62.069 61.300 -0.201 0.000 1.419 41 I CB 0.666 38.378 38.000 -0.479 0.000 1.394 41 I HN 0.285 nan 8.210 nan 0.000 0.562 42 D N 5.749 126.066 120.400 -0.137 0.000 2.525 42 D HA 0.169 4.809 4.640 -0.000 0.000 0.229 42 D C -0.182 176.060 176.300 -0.098 0.000 1.202 42 D CA -0.325 53.699 54.000 0.040 0.000 0.828 42 D CB 0.535 41.461 40.800 0.209 0.000 1.008 42 D HN 0.505 nan 8.370 nan 0.000 0.493 43 A N 0.528 123.142 122.820 -0.343 0.000 2.280 43 A HA 0.633 4.952 4.320 -0.000 0.000 0.320 43 A C 0.707 178.152 177.584 -0.233 0.000 1.366 43 A CA -0.325 51.321 52.037 -0.652 0.000 0.938 43 A CB 1.129 19.622 19.000 -0.845 0.000 1.157 43 A HN 0.299 nan 8.150 nan 0.000 0.536 44 G N 0.388 109.217 108.800 0.049 0.000 3.182 44 G HA2 0.336 4.296 3.960 -0.000 0.000 0.167 44 G HA3 0.336 4.296 3.960 -0.000 0.000 0.167 44 G C 1.195 176.251 174.900 0.260 0.000 1.537 44 G CA 0.756 45.964 45.100 0.180 0.000 1.046 44 G HN 0.910 nan 8.290 nan 0.000 0.580 45 S N -1.120 114.668 115.700 0.146 0.000 2.502 45 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 45 S C 1.926 176.535 174.600 0.015 0.000 1.009 45 S CA 0.524 58.765 58.200 0.070 0.000 0.908 45 S CB -0.134 63.065 63.200 -0.002 0.000 0.801 45 S HN 0.483 nan 8.310 nan 0.000 0.505 46 R N -0.457 120.018 120.500 -0.043 0.000 2.319 46 R HA 0.101 4.441 4.340 -0.000 0.000 0.204 46 R C 0.123 176.215 176.300 -0.346 0.000 0.954 46 R CA 0.479 56.436 56.100 -0.239 0.000 1.066 46 R CB -0.208 29.841 30.300 -0.417 0.000 0.991 46 R HN 0.510 nan 8.270 nan 0.000 0.486 47 Y N 0.332 120.601 120.300 -0.051 0.000 2.444 47 Y HA 0.291 4.841 4.550 -0.000 0.000 0.249 47 Y C 0.128 176.063 175.900 0.059 0.000 1.134 47 Y CA -0.549 57.543 58.100 -0.013 0.000 1.261 47 Y CB 0.499 38.868 38.460 -0.151 0.000 1.143 47 Y HN -0.002 nan 8.280 nan 0.000 0.523 48 E N 0.921 121.229 120.200 0.180 0.000 2.366 48 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 48 E C 0.046 176.712 176.600 0.110 0.000 1.051 48 E CA -0.042 56.455 56.400 0.161 0.000 0.884 48 E CB 1.132 30.876 29.700 0.073 0.000 1.006 48 E HN 0.120 nan 8.360 nan 0.000 0.417 49 S N 1.642 117.412 115.700 0.117 0.000 2.646 49 S HA 0.060 4.530 4.470 -0.000 0.000 0.273 49 S C 1.175 175.806 174.600 0.052 0.000 1.168 49 S CA -0.789 57.459 58.200 0.080 0.000 1.013 49 S CB 0.558 63.809 63.200 0.085 0.000 1.098 49 S HN 0.532 nan 8.310 nan 0.000 0.544 50 E N 0.727 120.951 120.200 0.040 0.000 2.077 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 50 E C 1.941 178.558 176.600 0.029 0.000 0.989 50 E CA 1.243 57.661 56.400 0.029 0.000 0.800 50 E CB -0.135 29.580 29.700 0.025 0.000 0.746 50 E HN 0.566 nan 8.360 nan 0.000 0.452 51 K N 1.813 122.234 120.400 0.034 0.000 1.964 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.218 51 K C 1.519 178.137 176.600 0.030 0.000 1.043 51 K CA 1.850 58.156 56.287 0.031 0.000 0.966 51 K CB -0.220 32.299 32.500 0.032 0.000 0.739 51 K HN 0.036 nan 8.250 nan 0.000 0.443 52 N N 1.188 119.908 118.700 0.034 0.000 2.678 52 N HA -0.176 4.564 4.740 -0.000 0.000 0.199 52 N C 0.712 176.217 175.510 -0.008 0.000 1.353 52 N CA 0.904 53.959 53.050 0.007 0.000 0.916 52 N CB -1.134 37.365 38.487 0.020 0.000 1.057 52 N HN 0.497 nan 8.380 nan 0.000 0.449 53 N N -0.198 118.510 118.700 0.015 0.000 2.133 53 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 53 N C 0.974 176.485 175.510 0.002 0.000 1.012 53 N CA 1.367 54.423 53.050 0.010 0.000 0.871 53 N CB -0.256 38.238 38.487 0.011 0.000 1.011 53 N HN 0.467 nan 8.380 nan 0.000 0.435 54 G N -1.500 107.314 108.800 0.023 0.000 3.899 54 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 54 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 54 G C 0.878 175.840 174.900 0.103 0.000 1.054 54 G CA 0.333 45.476 45.100 0.072 0.000 0.846 54 G HN 0.378 nan 8.290 nan 0.000 0.525 55 A N 1.023 123.803 122.820 -0.068 0.000 1.841 55 A HA 0.146 4.465 4.320 -0.000 0.000 0.216 55 A C 2.651 180.052 177.584 -0.306 0.000 1.199 55 A CA 2.253 54.155 52.037 -0.225 0.000 0.621 55 A CB -1.140 17.548 19.000 -0.520 0.000 0.835 55 A HN 0.612 nan 8.150 nan 0.000 0.445 56 G N -1.445 106.987 108.800 -0.614 0.000 2.672 56 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 56 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 56 G C 1.529 176.511 174.900 0.137 0.000 1.238 56 G CA 1.576 46.580 45.100 -0.161 0.000 0.791 56 G HN 0.627 nan 8.290 nan 0.000 0.606 57 Y N 0.334 120.673 120.300 0.064 0.000 2.173 57 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 57 Y C 2.359 178.414 175.900 0.258 0.000 1.192 57 Y CA 2.049 60.230 58.100 0.135 0.000 1.176 57 Y CB -0.378 38.132 38.460 0.083 0.000 0.969 57 Y HN 0.172 nan 8.280 nan 0.000 0.519 58 F N -0.827 119.133 119.950 0.015 0.000 2.113 58 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 58 F C 2.376 178.185 175.800 0.015 0.000 1.103 58 F CA 1.448 59.409 58.000 -0.066 0.000 1.248 58 F CB -0.973 37.981 39.000 -0.078 0.000 0.999 58 F HN -0.114 nan 8.300 nan 0.000 0.475 59 V N 0.141 120.218 119.914 0.273 0.000 2.282 59 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 59 V C 2.388 178.595 176.094 0.189 0.000 1.057 59 V CA 2.341 64.746 62.300 0.176 0.000 1.032 59 V CB -0.689 31.222 31.823 0.146 0.000 0.645 59 V HN 0.355 nan 8.190 nan 0.000 0.447 60 E N -0.753 119.554 120.200 0.179 0.000 2.136 60 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 60 E C 2.026 178.665 176.600 0.065 0.000 1.019 60 E CA 2.198 58.660 56.400 0.105 0.000 0.819 60 E CB -0.129 29.509 29.700 -0.102 0.000 0.739 60 E HN 0.800 nan 8.360 nan 0.000 0.458 61 H N -0.824 118.226 119.070 -0.034 0.000 2.495 61 H HA 0.015 4.570 4.556 -0.000 0.000 0.287 61 H C 1.741 177.119 175.328 0.083 0.000 1.033 61 H CA 0.974 57.020 56.048 -0.004 0.000 1.307 61 H CB 0.137 29.843 29.762 -0.094 0.000 1.401 61 H HN 0.173 nan 8.280 nan 0.000 0.555 62 L N -0.772 120.578 121.223 0.212 0.000 2.307 62 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 62 L C 2.577 179.458 176.870 0.019 0.000 1.099 62 L CA 0.516 55.427 54.840 0.118 0.000 0.816 62 L CB -0.310 41.806 42.059 0.095 0.000 0.952 62 L HN 0.268 nan 8.230 nan 0.000 0.455 63 A N 0.889 123.686 122.820 -0.038 0.000 1.929 63 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 63 A C 1.613 178.896 177.584 -0.501 0.000 1.211 63 A CA 2.054 53.891 52.037 -0.334 0.000 0.657 63 A CB -0.869 17.916 19.000 -0.358 0.000 0.827 63 A HN 0.438 nan 8.150 nan 0.000 0.462 64 F N -1.480 118.465 119.950 -0.008 0.000 2.639 64 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 64 F C 1.423 177.210 175.800 -0.021 0.000 1.109 64 F CA 0.262 58.248 58.000 -0.024 0.000 1.335 64 F CB 0.346 39.334 39.000 -0.019 0.000 1.014 64 F HN 0.033 nan 8.300 nan 0.000 0.537 65 K N 0.327 120.787 120.400 0.100 0.000 2.399 65 K HA 0.483 4.803 4.320 -0.000 0.000 0.204 65 K C 0.294 176.911 176.600 0.028 0.000 1.023 65 K CA -0.117 56.214 56.287 0.072 0.000 1.127 65 K CB 0.741 33.285 32.500 0.074 0.000 0.856 65 K HN 0.302 nan 8.250 nan 0.000 0.514 66 G N -0.541 108.260 108.800 0.002 0.000 2.352 66 G HA2 0.118 4.078 3.960 -0.000 0.000 0.303 66 G HA3 0.118 4.078 3.960 -0.000 0.000 0.303 66 G C -1.474 173.398 174.900 -0.047 0.000 1.593 66 G CA -0.752 44.338 45.100 -0.017 0.000 0.963 66 G HN -0.130 nan 8.290 nan 0.000 0.685 67 T N -0.370 114.156 114.554 -0.046 0.000 2.956 67 T HA 0.498 4.848 4.350 -0.000 0.000 0.312 67 T C 1.041 175.711 174.700 -0.049 0.000 1.151 67 T CA -0.317 61.746 62.100 -0.061 0.000 1.024 67 T CB 1.729 70.559 68.868 -0.063 0.000 1.140 67 T HN 0.647 nan 8.240 nan 0.000 0.473 68 K N 2.343 122.712 120.400 -0.053 0.000 2.173 68 K HA -0.036 4.283 4.320 -0.000 0.000 0.207 68 K C 1.500 178.078 176.600 -0.035 0.000 1.046 68 K CA 1.768 58.029 56.287 -0.043 0.000 0.929 68 K CB -0.134 32.338 32.500 -0.047 0.000 0.720 68 K HN 0.445 nan 8.250 nan 0.000 0.453 69 N N 0.255 118.934 118.700 -0.036 0.000 2.515 69 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 69 N C -0.343 175.153 175.510 -0.023 0.000 1.109 69 N CA 0.481 53.514 53.050 -0.029 0.000 0.903 69 N CB 0.297 38.766 38.487 -0.030 0.000 0.969 69 N HN 0.041 nan 8.380 nan 0.000 0.450 70 R N -0.415 120.071 120.500 -0.023 0.000 3.033 70 R HA 0.256 4.596 4.340 -0.000 0.000 0.236 70 R C -2.729 173.563 176.300 -0.015 0.000 1.774 70 R CA -1.033 55.058 56.100 -0.016 0.000 1.401 70 R CB 1.780 32.073 30.300 -0.013 0.000 1.539 70 R HN 0.007 nan 8.270 nan 0.000 0.618 71 P HA 0.163 nan 4.420 nan 0.000 0.273 71 P C 0.860 178.158 177.300 -0.004 0.000 1.250 71 P CA 0.386 63.480 63.100 -0.011 0.000 0.793 71 P CB 0.722 32.415 31.700 -0.012 0.000 1.011 72 G N 1.581 110.380 108.800 -0.000 0.000 2.627 72 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.312 72 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.312 72 G C 0.730 175.636 174.900 0.010 0.000 1.299 72 G CA 0.927 46.030 45.100 0.005 0.000 0.989 72 G HN 0.710 nan 8.290 nan 0.000 0.547 73 N N 1.619 120.324 118.700 0.009 0.000 2.571 73 N HA 0.344 5.084 4.740 -0.000 0.000 0.189 73 N C 2.231 177.746 175.510 0.008 0.000 1.154 73 N CA 1.406 54.462 53.050 0.009 0.000 0.907 73 N CB -0.033 38.457 38.487 0.004 0.000 0.977 73 N HN 0.863 nan 8.380 nan 0.000 0.449 74 A N 1.844 124.668 122.820 0.006 0.000 1.852 74 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 74 A C 2.053 179.644 177.584 0.011 0.000 1.215 74 A CA 1.337 53.377 52.037 0.004 0.000 0.641 74 A CB -1.101 17.899 19.000 -0.000 0.000 0.838 74 A HN 0.265 nan 8.150 nan 0.000 0.450 75 L N 0.415 121.650 121.223 0.020 0.000 1.980 75 L HA -0.346 3.994 4.340 -0.000 0.000 0.232 75 L C 2.829 179.720 176.870 0.035 0.000 1.092 75 L CA 3.063 57.926 54.840 0.038 0.000 0.808 75 L CB -0.919 41.186 42.059 0.076 0.000 0.908 75 L HN 0.769 nan 8.230 nan 0.000 0.442 76 E N -0.330 119.891 120.200 0.035 0.000 2.048 76 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 76 E C 1.908 178.501 176.600 -0.012 0.000 1.021 76 E CA 2.005 58.408 56.400 0.006 0.000 0.825 76 E CB -0.656 29.040 29.700 -0.006 0.000 0.756 76 E HN 0.595 nan 8.360 nan 0.000 0.454 77 K N 0.635 121.031 120.400 -0.008 0.000 2.152 77 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 77 K C 2.156 178.748 176.600 -0.014 0.000 1.048 77 K CA 1.659 57.938 56.287 -0.014 0.000 0.933 77 K CB -0.124 32.371 32.500 -0.010 0.000 0.721 77 K HN 0.114 nan 8.250 nan 0.000 0.447 78 E N 1.234 121.430 120.200 -0.006 0.000 2.046 78 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 78 E C 1.901 178.494 176.600 -0.011 0.000 0.982 78 E CA 1.252 57.650 56.400 -0.004 0.000 0.800 78 E CB -0.006 29.697 29.700 0.004 0.000 0.756 78 E HN 0.150 nan 8.360 nan 0.000 0.449 79 V N 0.578 120.485 119.914 -0.012 0.000 2.343 79 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 79 V C 2.119 178.172 176.094 -0.069 0.000 1.051 79 V CA 2.173 64.456 62.300 -0.028 0.000 1.036 79 V CB -0.862 30.944 31.823 -0.029 0.000 0.654 79 V HN 0.207 nan 8.190 nan 0.000 0.451 80 E N 1.448 121.604 120.200 -0.073 0.000 2.012 80 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 80 E C 2.366 178.923 176.600 -0.073 0.000 1.007 80 E CA 1.810 58.153 56.400 -0.094 0.000 0.816 80 E CB -0.380 29.278 29.700 -0.071 0.000 0.762 80 E HN 0.621 nan 8.360 nan 0.000 0.451 81 S N 0.665 116.338 115.700 -0.045 0.000 2.462 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.243 81 S C 1.794 176.377 174.600 -0.027 0.000 1.003 81 S CA 1.128 59.310 58.200 -0.031 0.000 0.970 81 S CB -0.146 63.042 63.200 -0.020 0.000 0.762 81 S HN 0.231 nan 8.310 nan 0.000 0.510 82 M N 0.385 119.965 119.600 -0.033 0.000 2.357 82 M HA 0.205 4.685 4.480 -0.000 0.000 0.266 82 M C 1.385 177.665 176.300 -0.032 0.000 1.095 82 M CA 1.156 56.443 55.300 -0.023 0.000 1.156 82 M CB 0.273 32.863 32.600 -0.017 0.000 1.365 82 M HN 0.443 nan 8.290 nan 0.000 0.447 83 G N 0.430 109.187 108.800 -0.072 0.000 2.138 83 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.193 83 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.193 83 G C -0.020 174.781 174.900 -0.164 0.000 0.998 83 G CA 0.023 45.060 45.100 -0.106 0.000 0.668 83 G HN 0.783 nan 8.290 nan 0.000 0.516 84 A N 0.531 123.264 122.820 -0.145 0.000 2.302 84 A HA 0.762 5.082 4.320 -0.000 0.000 0.285 84 A C 0.109 177.530 177.584 -0.272 0.000 1.105 84 A CA -0.401 51.578 52.037 -0.096 0.000 0.816 84 A CB 0.519 19.515 19.000 -0.007 0.000 1.067 84 A HN 0.448 nan 8.150 nan 0.000 0.489 85 H N 0.628 119.700 119.070 0.003 0.000 2.492 85 H HA 0.510 5.066 4.556 -0.000 0.000 0.345 85 H C -1.479 173.804 175.328 -0.075 0.000 1.136 85 H CA -0.508 55.516 56.048 -0.040 0.000 1.202 85 H CB 1.825 31.573 29.762 -0.023 0.000 1.524 85 H HN 0.390 nan 8.280 nan 0.000 0.506 86 L N 3.662 124.845 121.223 -0.067 0.000 2.372 86 L HA 0.297 4.637 4.340 -0.000 0.000 0.274 86 L C -0.514 176.118 176.870 -0.398 0.000 0.988 86 L CA -0.506 54.241 54.840 -0.155 0.000 0.833 86 L CB 1.021 43.014 42.059 -0.109 0.000 1.236 86 L HN 0.585 nan 8.230 nan 0.000 0.410 87 N N 3.019 121.429 118.700 -0.483 0.000 2.319 87 N HA 0.832 5.572 4.740 -0.000 0.000 0.305 87 N C -1.365 174.029 175.510 -0.192 0.000 1.103 87 N CA -0.358 52.388 53.050 -0.508 0.000 0.815 87 N CB 2.342 40.408 38.487 -0.700 0.000 1.288 87 N HN 0.647 nan 8.380 nan 0.000 0.493 88 A N 2.190 125.011 122.820 0.002 0.000 2.330 88 A HA 0.560 4.880 4.320 -0.000 0.000 0.313 88 A C -1.668 175.927 177.584 0.018 0.000 1.124 88 A CA -0.567 51.504 52.037 0.056 0.000 0.774 88 A CB 0.405 19.593 19.000 0.314 0.000 1.198 88 A HN 0.641 nan 8.150 nan 0.000 0.465 89 Y N 1.019 121.229 120.300 -0.151 0.000 2.477 89 Y HA 0.804 5.354 4.550 -0.000 0.000 0.347 89 Y C -0.629 175.209 175.900 -0.105 0.000 0.981 89 Y CA -1.955 56.099 58.100 -0.076 0.000 1.033 89 Y CB 1.540 39.994 38.460 -0.009 0.000 1.245 89 Y HN 0.641 nan 8.280 nan 0.000 0.455 90 S N 3.394 119.289 115.700 0.325 0.000 2.557 90 S HA 0.781 5.251 4.470 -0.000 0.000 0.291 90 S C -0.894 173.861 174.600 0.258 0.000 1.116 90 S CA -0.185 58.154 58.200 0.232 0.000 0.992 90 S CB 1.437 64.748 63.200 0.186 0.000 1.028 90 S HN 0.955 nan 8.310 nan 0.000 0.484 91 T N 2.515 117.214 114.554 0.241 0.000 2.797 91 T HA 0.449 4.799 4.350 -0.000 0.000 0.267 91 T C 1.027 175.768 174.700 0.069 0.000 0.986 91 T CA -0.674 61.520 62.100 0.157 0.000 0.999 91 T CB 0.837 69.849 68.868 0.239 0.000 1.508 91 T HN 0.615 nan 8.240 nan 0.000 0.595 92 R N -0.123 120.372 120.500 -0.009 0.000 2.310 92 R HA 0.206 4.546 4.340 -0.000 0.000 0.202 92 R C 1.118 177.317 176.300 -0.167 0.000 0.933 92 R CA 0.751 56.791 56.100 -0.101 0.000 1.054 92 R CB 0.246 30.442 30.300 -0.173 0.000 0.985 92 R HN 0.520 nan 8.270 nan 0.000 0.489 93 E N -1.605 118.498 120.200 -0.161 0.000 2.653 93 E HA 0.100 4.450 4.350 -0.000 0.000 0.218 93 E C -0.858 175.620 176.600 -0.203 0.000 0.911 93 E CA 0.005 56.266 56.400 -0.231 0.000 1.355 93 E CB 0.978 30.376 29.700 -0.504 0.000 1.314 93 E HN 0.176 nan 8.360 nan 0.000 0.686 94 H N 0.151 119.292 119.070 0.119 0.000 3.096 94 H HA 0.271 4.827 4.556 -0.000 0.000 0.335 94 H C -0.585 174.732 175.328 -0.018 0.000 0.990 94 H CA -0.483 55.602 56.048 0.062 0.000 1.393 94 H CB 1.443 31.290 29.762 0.142 0.000 1.742 94 H HN -0.124 nan 8.280 nan 0.000 0.501 95 T N 1.558 116.098 114.554 -0.023 0.000 2.918 95 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 95 T C 0.155 174.527 174.700 -0.545 0.000 1.001 95 T CA -0.591 61.382 62.100 -0.211 0.000 1.041 95 T CB 1.497 70.300 68.868 -0.109 0.000 1.028 95 T HN 0.691 nan 8.240 nan 0.000 0.511 96 A N 1.754 124.023 122.820 -0.918 0.000 2.500 96 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 96 A C -1.906 175.141 177.584 -0.896 0.000 1.048 96 A CA -0.925 50.434 52.037 -1.130 0.000 0.791 96 A CB 0.701 18.478 19.000 -2.038 0.000 1.309 96 A HN 0.695 nan 8.150 nan 0.000 0.397 97 Y N 1.457 121.563 120.300 -0.322 0.000 2.364 97 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 97 Y C -0.147 175.773 175.900 0.034 0.000 0.975 97 Y CA -1.094 56.944 58.100 -0.105 0.000 1.089 97 Y CB 1.140 39.553 38.460 -0.079 0.000 1.192 97 Y HN 0.735 nan 8.280 nan 0.000 0.454 98 Y N 0.531 120.907 120.300 0.127 0.000 2.588 98 Y HA 0.853 5.403 4.550 -0.000 0.000 0.343 98 Y C -1.703 174.323 175.900 0.210 0.000 1.065 98 Y CA -1.971 56.241 58.100 0.187 0.000 1.038 98 Y CB 1.473 40.066 38.460 0.221 0.000 1.297 98 Y HN 0.407 nan 8.280 nan 0.000 0.467 99 I N 2.637 123.413 120.570 0.342 0.000 2.465 99 I HA 0.394 4.563 4.170 -0.000 0.000 0.291 99 I C -0.768 175.517 176.117 0.280 0.000 1.014 99 I CA -0.941 60.495 61.300 0.226 0.000 1.093 99 I CB 2.117 40.220 38.000 0.172 0.000 1.267 99 I HN 0.696 nan 8.210 nan 0.000 0.431 100 K N 4.243 124.790 120.400 0.246 0.000 2.159 100 K HA 0.816 5.136 4.320 -0.000 0.000 0.266 100 K C -0.763 175.944 176.600 0.179 0.000 0.975 100 K CA -0.245 56.183 56.287 0.235 0.000 0.865 100 K CB 2.131 34.784 32.500 0.255 0.000 1.087 100 K HN 0.824 nan 8.250 nan 0.000 0.446 101 A N 2.955 125.859 122.820 0.139 0.000 2.536 101 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 101 A C -1.666 175.965 177.584 0.079 0.000 1.119 101 A CA -0.849 51.247 52.037 0.099 0.000 0.654 101 A CB 0.534 19.580 19.000 0.078 0.000 1.291 101 A HN 0.599 nan 8.150 nan 0.000 0.439 102 L N 1.330 122.588 121.223 0.058 0.000 2.397 102 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 102 L C 1.784 178.678 176.870 0.040 0.000 1.148 102 L CA 0.206 55.074 54.840 0.046 0.000 0.825 102 L CB 1.473 43.553 42.059 0.035 0.000 1.117 102 L HN 0.964 nan 8.230 nan 0.000 0.456 103 S N 0.700 116.421 115.700 0.035 0.000 2.447 103 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 103 S C 1.243 175.858 174.600 0.025 0.000 1.006 103 S CA 0.666 58.885 58.200 0.031 0.000 0.957 103 S CB -0.256 62.960 63.200 0.027 0.000 0.773 103 S HN 0.622 nan 8.310 nan 0.000 0.507 104 K N 1.130 121.543 120.400 0.022 0.000 2.525 104 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 104 K C 0.164 176.775 176.600 0.019 0.000 1.029 104 K CA 0.676 56.973 56.287 0.018 0.000 1.029 104 K CB -0.061 32.448 32.500 0.015 0.000 0.814 104 K HN 0.374 nan 8.250 nan 0.000 0.503 105 D N 0.604 121.018 120.400 0.024 0.000 2.369 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.211 105 D C 1.502 177.819 176.300 0.028 0.000 1.077 105 D CA -0.039 53.975 54.000 0.025 0.000 0.842 105 D CB 0.271 41.088 40.800 0.028 0.000 0.947 105 D HN 0.005 nan 8.370 nan 0.000 0.509 106 L N 2.057 123.297 121.223 0.027 0.000 1.978 106 L HA -0.144 4.196 4.340 -0.000 0.000 0.218 106 L C -0.873 176.010 176.870 0.021 0.000 1.075 106 L CA 2.421 57.277 54.840 0.026 0.000 0.767 106 L CB -1.529 40.541 42.059 0.019 0.000 0.890 106 L HN -0.030 nan 8.230 nan 0.000 0.434 107 P HA -0.314 nan 4.420 nan 0.000 0.220 107 P C 1.188 178.499 177.300 0.019 0.000 0.849 107 P CA 2.511 65.620 63.100 0.014 0.000 1.048 107 P CB -0.390 31.317 31.700 0.012 0.000 0.727 108 K N -0.632 119.780 120.400 0.019 0.000 2.217 108 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 108 K C 2.206 178.822 176.600 0.027 0.000 1.051 108 K CA 1.312 57.611 56.287 0.021 0.000 0.952 108 K CB -0.672 31.837 32.500 0.016 0.000 0.736 108 K HN 0.121 nan 8.250 nan 0.000 0.453 109 A N 2.301 125.141 122.820 0.033 0.000 1.827 109 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 109 A C 2.475 180.088 177.584 0.047 0.000 1.212 109 A CA 1.856 53.920 52.037 0.046 0.000 0.624 109 A CB -1.110 17.924 19.000 0.056 0.000 0.853 109 A HN 0.051 nan 8.150 nan 0.000 0.450 110 V N 0.515 120.455 119.914 0.044 0.000 2.428 110 V HA -0.350 3.770 4.120 -0.000 0.000 0.255 110 V C 2.348 178.460 176.094 0.030 0.000 1.080 110 V CA 2.541 64.863 62.300 0.037 0.000 1.083 110 V CB -1.205 30.630 31.823 0.021 0.000 0.665 110 V HN 0.644 nan 8.190 nan 0.000 0.461 111 E N -0.638 119.581 120.200 0.030 0.000 2.072 111 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 111 E C 2.169 178.786 176.600 0.028 0.000 0.985 111 E CA 0.850 57.271 56.400 0.035 0.000 0.801 111 E CB -0.150 29.571 29.700 0.034 0.000 0.750 111 E HN 0.331 nan 8.360 nan 0.000 0.452 112 L N 0.723 121.960 121.223 0.024 0.000 2.027 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 112 L C 2.245 179.114 176.870 -0.002 0.000 1.074 112 L CA 1.323 56.172 54.840 0.016 0.000 0.745 112 L CB -0.861 41.216 42.059 0.030 0.000 0.898 112 L HN 0.178 nan 8.230 nan 0.000 0.433 113 L N -0.233 121.000 121.223 0.017 0.000 1.989 113 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 113 L C 2.598 179.445 176.870 -0.039 0.000 1.071 113 L CA 2.163 57.005 54.840 0.002 0.000 0.749 113 L CB -0.979 41.115 42.059 0.059 0.000 0.890 113 L HN 0.281 nan 8.230 nan 0.000 0.431 114 A N -1.217 121.600 122.820 -0.005 0.000 1.908 114 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 114 A C 2.156 179.736 177.584 -0.007 0.000 1.181 114 A CA 1.943 53.981 52.037 0.003 0.000 0.627 114 A CB -0.863 18.151 19.000 0.024 0.000 0.818 114 A HN 0.561 nan 8.150 nan 0.000 0.445 115 D N -0.032 120.361 120.400 -0.012 0.000 2.097 115 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 115 D C 1.830 178.070 176.300 -0.100 0.000 0.989 115 D CA 1.369 55.350 54.000 -0.032 0.000 0.827 115 D CB -0.243 40.542 40.800 -0.024 0.000 0.966 115 D HN 0.462 nan 8.370 nan 0.000 0.456 116 I N -0.029 120.448 120.570 -0.154 0.000 2.127 116 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 116 I C 2.616 178.505 176.117 -0.379 0.000 1.075 116 I CA 0.656 61.782 61.300 -0.291 0.000 1.334 116 I CB -0.062 37.721 38.000 -0.362 0.000 1.040 116 I HN -0.078 nan 8.210 nan 0.000 0.405 117 V N 0.388 120.103 119.914 -0.331 0.000 2.324 117 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 117 V C 2.253 178.240 176.094 -0.178 0.000 1.060 117 V CA 2.023 64.169 62.300 -0.256 0.000 1.042 117 V CB -0.614 31.168 31.823 -0.069 0.000 0.650 117 V HN 0.522 nan 8.190 nan 0.000 0.450 118 Q N -0.638 119.086 119.800 -0.126 0.000 2.263 118 Q HA 0.104 4.444 4.340 -0.000 0.000 0.196 118 Q C 0.321 176.238 176.000 -0.138 0.000 0.965 118 Q CA 0.353 56.093 55.803 -0.106 0.000 0.851 118 Q CB 0.026 28.743 28.738 -0.036 0.000 0.948 118 Q HN 0.547 nan 8.270 nan 0.000 0.516 119 N N 1.128 119.758 118.700 -0.118 0.000 2.422 119 N HA 0.238 4.978 4.740 -0.000 0.000 0.266 119 N C -1.161 174.270 175.510 -0.132 0.000 1.007 119 N CA -0.035 52.945 53.050 -0.116 0.000 0.941 119 N CB 1.531 39.967 38.487 -0.085 0.000 1.115 119 N HN 0.185 nan 8.380 nan 0.000 0.492 120 C N 1.326 120.546 119.300 -0.133 0.000 2.534 120 C HA 0.228 4.688 4.460 -0.000 0.000 0.309 120 C C 1.007 175.941 174.990 -0.092 0.000 1.072 120 C CA -1.393 57.548 59.018 -0.128 0.000 1.441 120 C CB -0.589 27.056 27.740 -0.158 0.000 1.906 120 C HN 0.706 nan 8.230 nan 0.000 0.429 121 S N 3.840 119.498 115.700 -0.070 0.000 2.671 121 S HA 0.268 4.737 4.470 -0.000 0.000 0.331 121 S C -0.315 174.260 174.600 -0.042 0.000 1.182 121 S CA -0.024 58.144 58.200 -0.053 0.000 1.276 121 S CB -0.746 62.430 63.200 -0.040 0.000 1.360 121 S HN 0.624 nan 8.310 nan 0.000 0.563 122 L N 3.815 125.009 121.223 -0.048 0.000 2.297 122 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 122 L C 0.461 177.310 176.870 -0.034 0.000 1.040 122 L CA -0.444 54.373 54.840 -0.038 0.000 0.867 122 L CB 0.483 42.508 42.059 -0.056 0.000 1.244 122 L HN 0.542 nan 8.230 nan 0.000 0.433 123 E N 1.115 121.304 120.200 -0.020 0.000 2.314 123 E HA 0.084 4.433 4.350 -0.000 0.000 0.262 123 E C 0.074 176.665 176.600 -0.014 0.000 1.093 123 E CA -0.771 55.618 56.400 -0.019 0.000 0.908 123 E CB 1.314 31.006 29.700 -0.013 0.000 1.091 123 E HN 0.477 nan 8.360 nan 0.000 0.425 124 D N 0.831 121.221 120.400 -0.017 0.000 2.157 124 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 124 D C 1.831 178.133 176.300 0.003 0.000 1.004 124 D CA 1.986 55.978 54.000 -0.012 0.000 0.854 124 D CB -0.463 40.329 40.800 -0.013 0.000 0.936 124 D HN 0.342 nan 8.370 nan 0.000 0.446 125 S N 0.792 116.496 115.700 0.005 0.000 2.365 125 S HA -0.222 4.247 4.470 -0.000 0.000 0.225 125 S C 1.846 176.462 174.600 0.026 0.000 1.039 125 S CA 1.016 59.224 58.200 0.014 0.000 1.033 125 S CB -0.370 62.836 63.200 0.010 0.000 0.887 125 S HN 0.210 nan 8.310 nan 0.000 0.447 126 Q N 0.302 120.119 119.800 0.028 0.000 2.167 126 Q HA 0.089 4.429 4.340 -0.000 0.000 0.202 126 Q C 2.255 178.303 176.000 0.081 0.000 0.970 126 Q CA 0.671 56.504 55.803 0.048 0.000 0.855 126 Q CB -0.434 28.329 28.738 0.042 0.000 0.911 126 Q HN 0.459 nan 8.270 nan 0.000 0.438 127 I N 1.441 122.047 120.570 0.060 0.000 2.202 127 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 127 I C 1.941 178.139 176.117 0.136 0.000 1.091 127 I CA 1.273 62.627 61.300 0.091 0.000 1.368 127 I CB -1.071 36.917 38.000 -0.021 0.000 1.058 127 I HN 0.204 nan 8.210 nan 0.000 0.410 128 E N 0.558 120.802 120.200 0.074 0.000 2.478 128 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 128 E C 1.869 178.502 176.600 0.054 0.000 1.046 128 E CA 0.477 56.915 56.400 0.065 0.000 0.870 128 E CB -0.036 29.686 29.700 0.036 0.000 0.818 128 E HN 0.542 nan 8.360 nan 0.000 0.527 129 K N 0.446 120.880 120.400 0.057 0.000 2.202 129 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 129 K C 1.748 178.363 176.600 0.026 0.000 1.051 129 K CA 0.339 56.648 56.287 0.038 0.000 0.977 129 K CB 0.269 32.791 32.500 0.038 0.000 0.792 129 K HN -0.118 nan 8.250 nan 0.000 0.469 130 E N 1.102 121.332 120.200 0.049 0.000 2.274 130 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 130 E C 1.755 178.233 176.600 -0.205 0.000 0.996 130 E CA 0.770 57.146 56.400 -0.040 0.000 0.840 130 E CB 0.085 29.833 29.700 0.080 0.000 0.772 130 E HN 0.108 nan 8.360 nan 0.000 0.491 131 R N 0.367 120.853 120.500 -0.023 0.000 2.064 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 131 R C 1.582 177.829 176.300 -0.089 0.000 1.144 131 R CA 1.691 57.761 56.100 -0.050 0.000 0.932 131 R CB -0.123 30.233 30.300 0.092 0.000 0.833 131 R HN 0.075 nan 8.270 nan 0.000 0.429 132 D N -0.228 120.152 120.400 -0.032 0.000 2.191 132 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 132 D C 1.818 178.088 176.300 -0.050 0.000 1.003 132 D CA 1.289 55.272 54.000 -0.029 0.000 0.867 132 D CB -0.198 40.597 40.800 -0.008 0.000 0.926 132 D HN 0.105 nan 8.370 nan 0.000 0.450 133 V N 0.786 120.655 119.914 -0.074 0.000 2.407 133 V HA -0.173 3.946 4.120 -0.000 0.000 0.245 133 V C 2.185 178.230 176.094 -0.083 0.000 1.041 133 V CA 0.798 63.065 62.300 -0.055 0.000 1.040 133 V CB -0.088 31.726 31.823 -0.015 0.000 0.671 133 V HN 0.096 nan 8.190 nan 0.000 0.455 134 I N -0.408 120.031 120.570 -0.218 0.000 2.315 134 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 134 I C 2.310 178.371 176.117 -0.094 0.000 1.117 134 I CA 1.146 62.327 61.300 -0.198 0.000 1.404 134 I CB -1.336 36.387 38.000 -0.461 0.000 1.071 134 I HN 0.207 nan 8.210 nan 0.000 0.419 135 L N -0.064 121.102 121.223 -0.095 0.000 2.013 135 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 135 L C 2.674 179.528 176.870 -0.026 0.000 1.073 135 L CA 1.667 56.480 54.840 -0.046 0.000 0.753 135 L CB -0.542 41.497 42.059 -0.033 0.000 0.890 135 L HN 0.361 nan 8.230 nan 0.000 0.432 136 Q N -0.051 119.735 119.800 -0.022 0.000 2.050 136 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 136 Q C 2.072 178.072 176.000 0.001 0.000 0.980 136 Q CA 1.892 57.691 55.803 -0.007 0.000 0.840 136 Q CB 0.065 28.802 28.738 -0.003 0.000 0.898 136 Q HN 0.540 nan 8.270 nan 0.000 0.424 137 E N 0.501 120.710 120.200 0.014 0.000 2.070 137 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 137 E C 2.190 178.793 176.600 0.005 0.000 1.004 137 E CA 1.183 57.605 56.400 0.037 0.000 0.805 137 E CB -0.345 29.424 29.700 0.115 0.000 0.744 137 E HN 0.390 nan 8.360 nan 0.000 0.451 138 L N 1.022 122.239 121.223 -0.011 0.000 2.013 138 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 138 L C 2.807 179.661 176.870 -0.027 0.000 1.073 138 L CA 1.848 56.669 54.840 -0.033 0.000 0.753 138 L CB -0.927 41.111 42.059 -0.034 0.000 0.890 138 L HN 0.313 nan 8.230 nan 0.000 0.432 139 Q N 0.100 119.891 119.800 -0.015 0.000 2.096 139 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 139 Q C 2.003 177.993 176.000 -0.017 0.000 0.982 139 Q CA 1.867 57.664 55.803 -0.010 0.000 0.850 139 Q CB 0.111 28.847 28.738 -0.003 0.000 0.901 139 Q HN 0.569 nan 8.270 nan 0.000 0.422 140 E N -0.232 119.958 120.200 -0.017 0.000 2.152 140 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 140 E C 1.680 178.254 176.600 -0.043 0.000 0.983 140 E CA 0.815 57.201 56.400 -0.023 0.000 0.818 140 E CB 0.031 29.724 29.700 -0.011 0.000 0.758 140 E HN 0.382 nan 8.360 nan 0.000 0.467 141 N N 1.399 120.069 118.700 -0.051 0.000 2.166 141 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 141 N C 1.171 176.617 175.510 -0.107 0.000 1.019 141 N CA 1.086 54.087 53.050 -0.081 0.000 0.856 141 N CB -0.199 38.233 38.487 -0.092 0.000 0.993 141 N HN 0.111 nan 8.380 nan 0.000 0.426 142 D N -0.480 119.868 120.400 -0.086 0.000 2.265 142 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 142 D C 1.485 177.704 176.300 -0.135 0.000 0.977 142 D CA 0.944 54.885 54.000 -0.098 0.000 0.871 142 D CB -0.405 40.376 40.800 -0.032 0.000 0.925 142 D HN 0.200 nan 8.370 nan 0.000 0.485 143 T N -0.471 114.021 114.554 -0.103 0.000 3.035 143 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 143 T C 0.866 175.475 174.700 -0.150 0.000 1.109 143 T CA 0.443 62.484 62.100 -0.098 0.000 1.119 143 T CB -0.020 68.814 68.868 -0.055 0.000 0.900 143 T HN 0.019 nan 8.240 nan 0.000 0.503 144 S N 0.603 116.194 115.700 -0.182 0.000 2.410 144 S HA 0.332 4.801 4.470 -0.000 0.000 0.304 144 S C 1.109 175.496 174.600 -0.356 0.000 1.095 144 S CA -0.638 57.433 58.200 -0.215 0.000 1.089 144 S CB 0.514 63.624 63.200 -0.151 0.000 0.968 144 S HN 0.315 nan 8.310 nan 0.000 0.480 145 M N 3.681 123.000 119.600 -0.470 0.000 2.394 145 M HA 0.011 4.490 4.480 -0.000 0.000 0.264 145 M C 2.220 178.105 176.300 -0.691 0.000 1.073 145 M CA 0.880 55.728 55.300 -0.753 0.000 1.111 145 M CB -0.072 31.951 32.600 -0.962 0.000 1.401 145 M HN 0.802 nan 8.290 nan 0.000 0.448 146 R N 0.560 120.805 120.500 -0.424 0.000 2.057 146 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 146 R C 1.449 177.726 176.300 -0.038 0.000 1.136 146 R CA 2.014 58.052 56.100 -0.103 0.000 0.952 146 R CB -0.157 30.190 30.300 0.077 0.000 0.848 146 R HN 0.165 nan 8.270 nan 0.000 0.430 147 D N 0.038 120.369 120.400 -0.115 0.000 2.087 147 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 147 D C 1.974 178.171 176.300 -0.172 0.000 0.993 147 D CA 1.836 55.768 54.000 -0.114 0.000 0.828 147 D CB -0.392 40.324 40.800 -0.139 0.000 0.968 147 D HN 0.111 nan 8.370 nan 0.000 0.448 148 V N 0.390 120.117 119.914 -0.311 0.000 2.380 148 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 148 V C 2.523 178.271 176.094 -0.576 0.000 1.063 148 V CA 1.122 63.139 62.300 -0.471 0.000 1.055 148 V CB -0.500 30.936 31.823 -0.646 0.000 0.657 148 V HN 0.071 nan 8.190 nan 0.000 0.455 149 V N -1.134 118.540 119.914 -0.400 0.000 2.346 149 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 149 V C 2.143 178.145 176.094 -0.153 0.000 1.037 149 V CA 1.827 63.956 62.300 -0.285 0.000 1.029 149 V CB -0.416 31.299 31.823 -0.180 0.000 0.663 149 V HN 0.456 nan 8.190 nan 0.000 0.454 150 F N 0.723 120.582 119.950 -0.151 0.000 2.171 150 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 150 F C 2.343 178.189 175.800 0.077 0.000 1.090 150 F CA 1.708 59.666 58.000 -0.070 0.000 1.293 150 F CB -0.686 38.218 39.000 -0.161 0.000 1.013 150 F HN 0.225 nan 8.300 nan 0.000 0.486 151 N N -0.214 118.581 118.700 0.159 0.000 2.021 151 N HA -0.254 4.486 4.740 -0.000 0.000 0.198 151 N C 1.840 177.534 175.510 0.306 0.000 1.041 151 N CA 1.709 54.842 53.050 0.139 0.000 0.862 151 N CB -1.008 37.514 38.487 0.059 0.000 1.048 151 N HN 0.159 nan 8.380 nan 0.000 0.427 152 Y N 0.943 121.293 120.300 0.084 0.000 2.102 152 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 152 Y C 2.405 178.352 175.900 0.078 0.000 1.178 152 Y CA 0.560 58.704 58.100 0.073 0.000 1.146 152 Y CB -1.162 37.342 38.460 0.073 0.000 0.968 152 Y HN 0.066 nan 8.280 nan 0.000 0.504 153 L N -0.663 120.708 121.223 0.247 0.000 2.042 153 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 153 L C 2.486 179.415 176.870 0.099 0.000 1.076 153 L CA 1.885 56.792 54.840 0.111 0.000 0.749 153 L CB -0.662 41.407 42.059 0.016 0.000 0.893 153 L HN 0.269 nan 8.230 nan 0.000 0.432 154 H N -0.857 118.293 119.070 0.134 0.000 2.299 154 H HA -0.075 4.481 4.556 -0.000 0.000 0.302 154 H C 2.172 177.628 175.328 0.213 0.000 1.078 154 H CA 1.142 57.336 56.048 0.243 0.000 1.323 154 H CB -0.223 29.706 29.762 0.279 0.000 1.381 154 H HN 0.534 nan 8.280 nan 0.000 0.498 155 A N 0.481 123.477 122.820 0.293 0.000 1.896 155 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 155 A C 2.565 180.194 177.584 0.075 0.000 1.206 155 A CA 2.739 54.873 52.037 0.161 0.000 0.647 155 A CB -1.159 17.894 19.000 0.089 0.000 0.828 155 A HN 0.393 nan 8.150 nan 0.000 0.455 156 T N -1.102 113.467 114.554 0.025 0.000 2.978 156 T HA 0.253 4.603 4.350 -0.000 0.000 0.262 156 T C 2.104 176.729 174.700 -0.123 0.000 1.063 156 T CA 1.095 63.172 62.100 -0.038 0.000 1.140 156 T CB -0.295 68.557 68.868 -0.027 0.000 0.886 156 T HN 0.599 nan 8.240 nan 0.000 0.470 157 A N 0.884 123.558 122.820 -0.243 0.000 1.902 157 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 157 A C 0.862 177.990 177.584 -0.761 0.000 1.181 157 A CA 1.228 52.879 52.037 -0.643 0.000 0.623 157 A CB -0.485 17.845 19.000 -1.116 0.000 0.818 157 A HN 0.542 nan 8.150 nan 0.000 0.443 158 F N 0.838 120.766 119.950 -0.037 0.000 2.831 158 F HA 0.272 4.798 4.527 -0.000 0.000 0.355 158 F C 0.121 175.907 175.800 -0.024 0.000 1.341 158 F CA -0.967 57.000 58.000 -0.056 0.000 1.201 158 F CB -0.345 38.612 39.000 -0.072 0.000 1.058 158 F HN 0.181 nan 8.300 nan 0.000 0.514 159 Q N 0.148 119.986 119.800 0.063 0.000 2.326 159 Q HA 0.221 4.560 4.340 -0.000 0.000 0.314 159 Q C 1.405 177.438 176.000 0.055 0.000 1.091 159 Q CA 0.908 56.737 55.803 0.044 0.000 0.974 159 Q CB 0.149 28.889 28.738 0.004 0.000 1.220 159 Q HN 0.740 nan 8.270 nan 0.000 0.398 160 G N 1.386 110.210 108.800 0.040 0.000 2.233 160 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.270 160 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.270 160 G C 0.096 175.019 174.900 0.038 0.000 1.011 160 G CA 0.647 45.766 45.100 0.032 0.000 0.762 160 G HN 0.930 nan 8.290 nan 0.000 0.511 161 T N -4.271 110.315 114.554 0.053 0.000 2.907 161 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 161 T C -1.241 173.462 174.700 0.005 0.000 1.043 161 T CA -1.304 60.810 62.100 0.024 0.000 1.003 161 T CB 2.948 71.821 68.868 0.008 0.000 1.084 161 T HN -0.144 nan 8.240 nan 0.000 0.483 162 P HA -0.078 nan 4.420 nan 0.000 0.217 162 P C 1.460 178.716 177.300 -0.073 0.000 1.148 162 P CA 0.409 63.482 63.100 -0.044 0.000 0.834 162 P CB 0.028 31.695 31.700 -0.056 0.000 0.783 163 L N -1.044 120.105 121.223 -0.123 0.000 2.456 163 L HA 0.049 4.389 4.340 -0.000 0.000 0.224 163 L C 1.816 178.672 176.870 -0.022 0.000 1.148 163 L CA 1.158 55.900 54.840 -0.162 0.000 0.825 163 L CB -1.196 40.654 42.059 -0.349 0.000 0.937 163 L HN -0.138 nan 8.230 nan 0.000 0.450 164 A N -0.987 121.872 122.820 0.065 0.000 2.278 164 A HA 0.106 4.425 4.320 -0.000 0.000 0.212 164 A C 0.860 178.500 177.584 0.093 0.000 1.213 164 A CA -0.267 51.870 52.037 0.168 0.000 0.840 164 A CB -0.575 18.545 19.000 0.201 0.000 0.866 164 A HN 0.618 nan 8.150 nan 0.000 0.489 165 Q N 0.195 120.015 119.800 0.032 0.000 2.256 165 Q HA 0.457 4.797 4.340 -0.000 0.000 0.232 165 Q C -0.181 175.808 176.000 -0.019 0.000 0.965 165 Q CA -0.190 55.619 55.803 0.011 0.000 0.908 165 Q CB 0.440 29.178 28.738 0.000 0.000 1.209 165 Q HN 0.302 nan 8.270 nan 0.000 0.489 166 S N 0.320 116.002 115.700 -0.030 0.000 2.448 166 S HA 0.124 4.594 4.470 -0.000 0.000 0.279 166 S C 1.092 175.628 174.600 -0.108 0.000 1.195 166 S CA -0.736 57.420 58.200 -0.074 0.000 1.051 166 S CB 0.867 64.026 63.200 -0.069 0.000 0.948 166 S HN 0.532 nan 8.310 nan 0.000 0.493 167 V N 3.992 123.826 119.914 -0.134 0.000 2.252 167 V HA -0.341 3.779 4.120 -0.000 0.000 0.255 167 V C 2.612 178.577 176.094 -0.215 0.000 1.071 167 V CA 2.712 64.937 62.300 -0.126 0.000 1.050 167 V CB -1.251 30.505 31.823 -0.112 0.000 0.654 167 V HN 0.977 nan 8.190 nan 0.000 0.448 168 E N 0.426 120.364 120.200 -0.437 0.000 2.136 168 E HA -0.062 4.288 4.350 -0.000 0.000 0.202 168 E C 1.168 177.624 176.600 -0.240 0.000 1.019 168 E CA 0.835 56.827 56.400 -0.679 0.000 0.819 168 E CB -0.361 29.043 29.700 -0.493 0.000 0.739 168 E HN 0.815 nan 8.360 nan 0.000 0.458 169 G N 1.706 110.432 108.800 -0.124 0.000 3.190 169 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.686 169 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.686 169 G C -2.798 172.087 174.900 -0.025 0.000 1.033 169 G CA -0.737 44.343 45.100 -0.033 0.000 0.797 169 G HN -0.098 nan 8.290 nan 0.000 0.567 170 P HA 0.003 nan 4.420 nan 0.000 0.257 170 P C 1.435 178.739 177.300 0.006 0.000 1.144 170 P CA 1.051 64.151 63.100 0.001 0.000 0.761 170 P CB 0.877 32.584 31.700 0.011 0.000 0.734 171 S N 4.473 120.174 115.700 0.002 0.000 2.433 171 S HA -0.332 4.138 4.470 -0.000 0.000 0.270 171 S C 1.730 176.340 174.600 0.016 0.000 1.068 171 S CA 2.318 60.520 58.200 0.003 0.000 1.375 171 S CB -0.939 62.266 63.200 0.007 0.000 1.255 171 S HN 0.687 nan 8.310 nan 0.000 0.442 172 E N 1.216 121.427 120.200 0.019 0.000 2.085 172 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 172 E C 1.946 178.567 176.600 0.036 0.000 0.994 172 E CA 1.601 58.016 56.400 0.025 0.000 0.801 172 E CB -0.756 28.956 29.700 0.020 0.000 0.743 172 E HN 0.580 nan 8.360 nan 0.000 0.453 173 N N 1.227 119.950 118.700 0.038 0.000 2.058 173 N HA -0.228 4.512 4.740 -0.000 0.000 0.200 173 N C 2.033 177.595 175.510 0.086 0.000 1.033 173 N CA 1.927 55.008 53.050 0.052 0.000 0.880 173 N CB -1.029 37.487 38.487 0.048 0.000 1.069 173 N HN 0.109 nan 8.380 nan 0.000 0.461 174 V N 1.103 121.082 119.914 0.109 0.000 2.257 174 V HA -0.358 3.762 4.120 -0.000 0.000 0.257 174 V C 2.527 178.717 176.094 0.161 0.000 1.077 174 V CA 2.242 64.647 62.300 0.176 0.000 1.063 174 V CB -0.458 31.396 31.823 0.051 0.000 0.664 174 V HN 0.344 nan 8.190 nan 0.000 0.450 175 R N -0.635 119.915 120.500 0.085 0.000 2.070 175 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 175 R C 2.513 178.849 176.300 0.059 0.000 1.137 175 R CA 1.835 57.975 56.100 0.067 0.000 0.945 175 R CB -0.301 30.023 30.300 0.039 0.000 0.845 175 R HN 0.429 nan 8.270 nan 0.000 0.430 176 K N 0.054 120.482 120.400 0.047 0.000 2.097 176 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 176 K C 0.114 176.725 176.600 0.018 0.000 1.050 176 K CA 0.241 56.545 56.287 0.028 0.000 0.938 176 K CB -0.293 32.222 32.500 0.025 0.000 0.718 176 K HN 0.011 nan 8.250 nan 0.000 0.442 177 L N 2.603 123.844 121.223 0.031 0.000 2.776 177 L HA -0.112 4.228 4.340 -0.000 0.000 0.283 177 L C 0.371 177.199 176.870 -0.069 0.000 1.194 177 L CA 0.807 55.635 54.840 -0.020 0.000 0.947 177 L CB -0.362 41.676 42.059 -0.035 0.000 1.255 177 L HN 0.048 nan 8.230 nan 0.000 0.481 178 S N 4.802 120.465 115.700 -0.062 0.000 2.531 178 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 178 S C 1.514 176.049 174.600 -0.109 0.000 1.305 178 S CA 0.042 58.202 58.200 -0.067 0.000 1.058 178 S CB 0.604 63.780 63.200 -0.041 0.000 0.899 178 S HN 0.728 nan 8.310 nan 0.000 0.493 179 R N 3.975 124.409 120.500 -0.110 0.000 2.139 179 R HA -0.079 4.260 4.340 -0.000 0.000 0.243 179 R C 2.096 178.334 176.300 -0.104 0.000 1.145 179 R CA 1.769 57.792 56.100 -0.130 0.000 0.976 179 R CB -1.137 29.106 30.300 -0.095 0.000 0.866 179 R HN 0.657 nan 8.270 nan 0.000 0.449 180 A N 1.580 124.357 122.820 -0.072 0.000 1.940 180 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 180 A C 1.443 179.001 177.584 -0.043 0.000 1.176 180 A CA 1.817 53.823 52.037 -0.052 0.000 0.631 180 A CB -0.500 18.479 19.000 -0.036 0.000 0.814 180 A HN 0.415 nan 8.150 nan 0.000 0.446 181 D N 0.054 120.427 120.400 -0.046 0.000 2.178 181 D HA -0.084 4.555 4.640 -0.000 0.000 0.202 181 D C 1.911 178.218 176.300 0.012 0.000 0.974 181 D CA 0.679 54.671 54.000 -0.014 0.000 0.841 181 D CB -0.314 40.470 40.800 -0.026 0.000 0.953 181 D HN 0.456 nan 8.370 nan 0.000 0.478 182 L N 0.639 121.828 121.223 -0.057 0.000 2.017 182 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 182 L C 2.398 179.288 176.870 0.032 0.000 1.073 182 L CA 1.222 56.038 54.840 -0.040 0.000 0.745 182 L CB -0.882 41.085 42.059 -0.154 0.000 0.894 182 L HN 0.060 nan 8.230 nan 0.000 0.432 183 T N -0.388 114.152 114.554 -0.025 0.000 2.544 183 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 183 T C 1.699 176.392 174.700 -0.012 0.000 1.096 183 T CA 1.752 63.828 62.100 -0.040 0.000 1.181 183 T CB -0.345 68.490 68.868 -0.055 0.000 0.864 183 T HN 0.385 nan 8.240 nan 0.000 0.415 184 E N -0.113 120.093 120.200 0.009 0.000 2.086 184 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 184 E C 1.977 178.601 176.600 0.040 0.000 1.012 184 E CA 1.681 58.089 56.400 0.013 0.000 0.812 184 E CB -0.429 29.289 29.700 0.030 0.000 0.743 184 E HN 0.563 nan 8.360 nan 0.000 0.453 185 Y N 1.523 121.846 120.300 0.039 0.000 1.993 185 Y HA -0.302 4.248 4.550 -0.000 0.000 0.267 185 Y C 2.299 178.311 175.900 0.188 0.000 1.155 185 Y CA 1.885 60.092 58.100 0.178 0.000 1.105 185 Y CB -0.675 37.876 38.460 0.152 0.000 0.960 185 Y HN -0.069 nan 8.280 nan 0.000 0.486 186 L N -0.762 120.485 121.223 0.039 0.000 1.971 186 L HA -0.354 3.986 4.340 -0.000 0.000 0.215 186 L C 2.662 179.469 176.870 -0.105 0.000 1.072 186 L CA 1.926 56.674 54.840 -0.154 0.000 0.758 186 L CB -1.115 40.803 42.059 -0.236 0.000 0.889 186 L HN 0.179 nan 8.230 nan 0.000 0.433 187 S N -0.433 115.203 115.700 -0.108 0.000 2.377 187 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 187 S C 1.968 176.494 174.600 -0.124 0.000 1.042 187 S CA 1.908 60.042 58.200 -0.110 0.000 1.086 187 S CB -0.381 62.756 63.200 -0.105 0.000 0.995 187 S HN 0.364 nan 8.310 nan 0.000 0.428 188 R N 0.050 120.425 120.500 -0.209 0.000 2.120 188 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 188 R C 1.772 177.816 176.300 -0.427 0.000 1.123 188 R CA 1.437 57.327 56.100 -0.351 0.000 0.975 188 R CB -0.423 29.558 30.300 -0.531 0.000 0.866 188 R HN 0.612 nan 8.270 nan 0.000 0.446 189 H N -2.101 116.860 119.070 -0.182 0.000 2.874 189 H HA 0.099 4.655 4.556 -0.000 0.000 0.264 189 H C 0.702 175.962 175.328 -0.112 0.000 1.007 189 H CA 0.157 56.064 56.048 -0.235 0.000 1.207 189 H CB 0.441 29.919 29.762 -0.473 0.000 1.487 189 H HN 0.163 nan 8.280 nan 0.000 0.505 190 Y N 2.471 122.701 120.300 -0.115 0.000 2.502 190 Y HA 0.047 4.597 4.550 -0.000 0.000 0.295 190 Y C 0.641 176.517 175.900 -0.040 0.000 1.193 190 Y CA -0.155 57.906 58.100 -0.065 0.000 1.295 190 Y CB -0.100 38.332 38.460 -0.046 0.000 1.059 190 Y HN 0.062 nan 8.280 nan 0.000 0.514 191 K N 0.572 121.007 120.400 0.058 0.000 2.220 191 K HA 0.524 4.844 4.320 -0.000 0.000 0.283 191 K C 0.462 177.073 176.600 0.020 0.000 1.098 191 K CA -0.117 56.197 56.287 0.045 0.000 0.928 191 K CB 0.514 33.032 32.500 0.030 0.000 1.214 191 K HN 0.044 nan 8.250 nan 0.000 0.442 192 A N 4.433 127.268 122.820 0.025 0.000 2.521 192 A HA 0.074 4.394 4.320 -0.000 0.000 0.237 192 A C -1.035 176.556 177.584 0.011 0.000 1.087 192 A CA -1.077 50.964 52.037 0.007 0.000 0.777 192 A CB -0.181 18.825 19.000 0.010 0.000 1.035 192 A HN 0.589 nan 8.150 nan 0.000 0.510 193 P HA -0.184 nan 4.420 nan 0.000 0.222 193 P C 1.260 178.556 177.300 -0.007 0.000 1.142 193 P CA 0.940 64.040 63.100 0.000 0.000 0.788 193 P CB -0.080 31.622 31.700 0.003 0.000 0.767 194 R N -0.202 120.288 120.500 -0.018 0.000 2.122 194 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 194 R C 1.545 177.821 176.300 -0.040 0.000 1.129 194 R CA 1.082 57.160 56.100 -0.037 0.000 0.925 194 R CB -1.619 28.630 30.300 -0.086 0.000 0.850 194 R HN 0.343 nan 8.270 nan 0.000 0.431 195 M N 1.404 120.977 119.600 -0.045 0.000 2.252 195 M HA 0.032 4.512 4.480 -0.000 0.000 0.329 195 M C -0.069 176.237 176.300 0.010 0.000 1.101 195 M CA 0.481 55.769 55.300 -0.019 0.000 1.117 195 M CB 0.516 33.114 32.600 -0.004 0.000 1.563 195 M HN -0.171 nan 8.290 nan 0.000 0.445 196 V N 3.976 123.915 119.914 0.041 0.000 2.588 196 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 196 V C -0.736 175.403 176.094 0.075 0.000 1.042 196 V CA -0.912 61.407 62.300 0.032 0.000 0.877 196 V CB 2.089 33.907 31.823 -0.009 0.000 0.996 196 V HN 0.625 nan 8.190 nan 0.000 0.425 197 L N 5.522 126.770 121.223 0.042 0.000 2.277 197 L HA 0.903 5.242 4.340 -0.000 0.000 0.284 197 L C 0.065 176.940 176.870 0.008 0.000 1.028 197 L CA -0.391 54.486 54.840 0.061 0.000 0.835 197 L CB 0.220 42.303 42.059 0.039 0.000 1.215 197 L HN 0.771 nan 8.230 nan 0.000 0.425 198 A N 4.174 126.988 122.820 -0.011 0.000 2.346 198 A HA 1.064 5.384 4.320 -0.000 0.000 0.313 198 A C -0.802 176.739 177.584 -0.072 0.000 1.140 198 A CA -0.005 51.966 52.037 -0.110 0.000 0.826 198 A CB 1.593 20.407 19.000 -0.310 0.000 1.332 198 A HN 1.574 nan 8.150 nan 0.000 0.457 199 A N -1.064 121.709 122.820 -0.078 0.000 2.590 199 A HA 0.814 5.134 4.320 -0.000 0.000 0.294 199 A C -0.733 176.830 177.584 -0.035 0.000 1.046 199 A CA 0.145 52.159 52.037 -0.038 0.000 0.684 199 A CB 0.396 19.407 19.000 0.019 0.000 1.279 199 A HN 2.572 nan 8.150 nan 0.000 0.415 200 A N -0.233 122.574 122.820 -0.022 0.000 2.454 200 A HA 1.058 5.378 4.320 -0.000 0.000 0.302 200 A C 0.615 178.201 177.584 0.003 0.000 1.079 200 A CA 0.304 52.330 52.037 -0.020 0.000 0.731 200 A CB 1.204 20.178 19.000 -0.043 0.000 1.299 200 A HN 2.911 nan 8.150 nan 0.000 0.413 201 G N 0.365 109.167 108.800 0.003 0.000 2.145 201 G HA2 0.294 4.254 3.960 -0.000 0.000 0.203 201 G HA3 0.294 4.254 3.960 -0.000 0.000 0.203 201 G C 0.883 175.791 174.900 0.013 0.000 1.096 201 G CA 0.485 45.591 45.100 0.011 0.000 1.282 201 G HN 1.856 nan 8.290 nan 0.000 0.474 202 G N 0.596 109.406 108.800 0.017 0.000 3.126 202 G HA2 0.529 4.489 3.960 -0.000 0.000 0.224 202 G HA3 0.529 4.489 3.960 -0.000 0.000 0.224 202 G C 0.768 175.678 174.900 0.016 0.000 1.142 202 G CA 0.275 45.385 45.100 0.016 0.000 0.759 202 G HN 0.612 nan 8.290 nan 0.000 0.550 203 L N 0.565 121.798 121.223 0.017 0.000 2.453 203 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 203 L C 0.456 177.339 176.870 0.022 0.000 1.179 203 L CA -0.602 54.247 54.840 0.015 0.000 0.813 203 L CB 1.104 43.169 42.059 0.009 0.000 1.110 203 L HN 0.100 nan 8.230 nan 0.000 0.466 204 E N 0.371 120.581 120.200 0.018 0.000 2.146 204 E HA 0.028 4.378 4.350 -0.000 0.000 0.282 204 E C 0.526 177.146 176.600 0.033 0.000 0.989 204 E CA -0.517 55.903 56.400 0.033 0.000 0.799 204 E CB 0.959 30.672 29.700 0.022 0.000 1.088 204 E HN 0.600 nan 8.360 nan 0.000 0.397 205 H N 5.900 124.960 119.070 -0.017 0.000 2.265 205 H HA -0.246 4.310 4.556 -0.000 0.000 0.293 205 H C 2.086 177.402 175.328 -0.019 0.000 1.089 205 H CA 2.797 58.831 56.048 -0.022 0.000 1.244 205 H CB 0.158 29.904 29.762 -0.027 0.000 1.355 205 H HN 0.624 nan 8.280 nan 0.000 0.485 206 R N 0.488 121.011 120.500 0.038 0.000 2.259 206 R HA -0.360 3.980 4.340 -0.000 0.000 0.247 206 R C 2.420 178.678 176.300 -0.069 0.000 1.114 206 R CA 2.664 58.765 56.100 0.002 0.000 0.926 206 R CB -0.944 29.372 30.300 0.028 0.000 0.937 206 R HN 0.683 nan 8.270 nan 0.000 0.434 207 Q N -0.242 119.523 119.800 -0.057 0.000 2.030 207 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 207 Q C 2.369 178.308 176.000 -0.102 0.000 0.986 207 Q CA 1.884 57.651 55.803 -0.060 0.000 0.843 207 Q CB -0.224 28.493 28.738 -0.035 0.000 0.904 207 Q HN 0.341 nan 8.270 nan 0.000 0.420 208 L N 0.563 121.695 121.223 -0.152 0.000 1.978 208 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 208 L C 2.310 179.066 176.870 -0.190 0.000 1.075 208 L CA 1.724 56.457 54.840 -0.178 0.000 0.767 208 L CB -1.069 40.839 42.059 -0.252 0.000 0.890 208 L HN 0.399 nan 8.230 nan 0.000 0.434 209 L N -0.423 120.629 121.223 -0.285 0.000 2.021 209 L HA -0.296 4.043 4.340 -0.000 0.000 0.215 209 L C 2.218 179.020 176.870 -0.113 0.000 1.074 209 L CA 2.096 56.815 54.840 -0.203 0.000 0.760 209 L CB -1.241 40.707 42.059 -0.186 0.000 0.889 209 L HN 0.410 nan 8.230 nan 0.000 0.433 210 D N -1.068 119.274 120.400 -0.096 0.000 2.117 210 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 210 D C 2.078 178.342 176.300 -0.060 0.000 0.982 210 D CA 0.939 54.902 54.000 -0.062 0.000 0.828 210 D CB -0.187 40.586 40.800 -0.045 0.000 0.967 210 D HN 0.248 nan 8.370 nan 0.000 0.464 211 L N 0.772 121.956 121.223 -0.066 0.000 2.478 211 L HA 0.200 4.539 4.340 -0.000 0.000 0.223 211 L C 0.390 177.225 176.870 -0.058 0.000 1.140 211 L CA 0.168 54.979 54.840 -0.049 0.000 0.842 211 L CB -1.058 40.978 42.059 -0.037 0.000 0.953 211 L HN -0.192 nan 8.230 nan 0.000 0.452 212 A N 1.128 123.900 122.820 -0.080 0.000 2.473 212 A HA 0.160 4.480 4.320 -0.000 0.000 0.282 212 A C 0.164 177.646 177.584 -0.171 0.000 1.163 212 A CA -0.429 51.548 52.037 -0.100 0.000 0.827 212 A CB -0.403 18.540 19.000 -0.094 0.000 1.098 212 A HN 0.380 nan 8.150 nan 0.000 0.515 213 Q N 2.809 122.464 119.800 -0.242 0.000 2.282 213 Q HA -0.009 4.331 4.340 -0.000 0.000 0.276 213 Q C -0.278 175.171 176.000 -0.919 0.000 1.198 213 Q CA 0.637 56.054 55.803 -0.643 0.000 0.943 213 Q CB -0.162 28.275 28.738 -0.501 0.000 1.275 213 Q HN 0.582 nan 8.270 nan 0.000 0.424 214 K N 4.002 124.042 120.400 -0.599 0.000 2.054 214 K HA 0.029 4.349 4.320 -0.000 0.000 0.242 214 K C 0.132 176.647 176.600 -0.141 0.000 1.157 214 K CA -0.064 56.056 56.287 -0.279 0.000 1.079 214 K CB 0.145 32.574 32.500 -0.118 0.000 1.331 214 K HN 0.451 nan 8.250 nan 0.000 0.317 215 H N 0.173 119.262 119.070 0.032 0.000 2.657 215 H HA 0.254 4.810 4.556 -0.000 0.000 0.262 215 H C -0.274 175.143 175.328 0.147 0.000 0.965 215 H CA 0.094 56.186 56.048 0.074 0.000 1.184 215 H CB 0.478 30.299 29.762 0.098 0.000 1.443 215 H HN 0.303 nan 8.280 nan 0.000 0.462 216 F N 0.194 120.196 119.950 0.085 0.000 2.665 216 F HA 0.397 4.924 4.527 -0.000 0.000 0.308 216 F C -0.355 175.456 175.800 0.018 0.000 1.112 216 F CA -0.718 57.308 58.000 0.043 0.000 0.972 216 F CB 2.010 41.031 39.000 0.036 0.000 1.295 216 F HN -0.023 nan 8.300 nan 0.000 0.440 217 S N 1.313 117.110 115.700 0.161 0.000 2.697 217 S HA 0.777 5.247 4.470 -0.000 0.000 0.289 217 S C -0.465 174.198 174.600 0.104 0.000 1.149 217 S CA -0.430 57.815 58.200 0.074 0.000 0.850 217 S CB 1.494 64.679 63.200 -0.025 0.000 1.151 217 S HN 1.109 nan 8.310 nan 0.000 0.491 218 G N 0.691 109.525 108.800 0.056 0.000 2.298 218 G HA2 0.374 4.334 3.960 -0.000 0.000 0.263 218 G HA3 0.374 4.334 3.960 -0.000 0.000 0.263 218 G C -0.158 174.772 174.900 0.049 0.000 1.229 218 G CA -0.301 44.829 45.100 0.049 0.000 0.976 218 G HN 0.713 nan 8.290 nan 0.000 0.459 219 L N 3.161 124.424 121.223 0.067 0.000 2.955 219 L HA 0.349 4.689 4.340 -0.000 0.000 0.238 219 L C 0.833 177.724 176.870 0.035 0.000 1.359 219 L CA 0.177 55.053 54.840 0.060 0.000 1.214 219 L CB -0.560 41.555 42.059 0.094 0.000 1.600 219 L HN 0.396 nan 8.230 nan 0.000 0.442 220 S N -1.266 114.451 115.700 0.027 0.000 2.759 220 S HA 0.788 5.258 4.470 -0.000 0.000 0.310 220 S C 0.309 174.927 174.600 0.029 0.000 1.123 220 S CA -0.307 57.908 58.200 0.024 0.000 0.959 220 S CB 1.257 64.469 63.200 0.020 0.000 1.172 220 S HN 0.448 nan 8.310 nan 0.000 0.539 221 G N 0.433 109.255 108.800 0.035 0.000 2.614 221 G HA2 0.309 4.269 3.960 -0.000 0.000 0.239 221 G HA3 0.309 4.269 3.960 -0.000 0.000 0.239 221 G C 0.856 175.786 174.900 0.051 0.000 1.240 221 G CA 0.303 45.434 45.100 0.050 0.000 0.842 221 G HN 0.753 nan 8.290 nan 0.000 0.584 222 T N -2.427 112.171 114.554 0.074 0.000 3.022 222 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 222 T C 0.443 175.214 174.700 0.120 0.000 1.060 222 T CA 0.211 62.356 62.100 0.076 0.000 1.013 222 T CB -0.032 68.880 68.868 0.072 0.000 0.982 222 T HN 0.442 nan 8.240 nan 0.000 0.508 223 Y N 0.751 121.057 120.300 0.009 0.000 2.772 223 Y HA 0.465 5.015 4.550 -0.000 0.000 0.324 223 Y C 1.159 177.067 175.900 0.014 0.000 1.169 223 Y CA -1.062 57.044 58.100 0.010 0.000 1.198 223 Y CB 1.382 39.848 38.460 0.009 0.000 1.402 223 Y HN -0.171 nan 8.280 nan 0.000 0.577 224 D N 0.556 120.747 120.400 -0.348 0.000 2.309 224 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 224 D C 1.455 177.819 176.300 0.107 0.000 0.968 224 D CA 1.249 55.151 54.000 -0.162 0.000 0.882 224 D CB 0.072 40.723 40.800 -0.248 0.000 0.918 224 D HN 0.713 nan 8.370 nan 0.000 0.503 225 E N -0.085 120.251 120.200 0.226 0.000 2.333 225 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 225 E C 1.463 178.114 176.600 0.084 0.000 1.007 225 E CA 0.861 57.346 56.400 0.140 0.000 0.845 225 E CB 0.066 29.842 29.700 0.127 0.000 0.766 225 E HN 0.156 nan 8.360 nan 0.000 0.507 226 D N -0.138 120.304 120.400 0.071 0.000 2.194 226 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 226 D C 1.832 178.156 176.300 0.039 0.000 0.964 226 D CA 1.102 55.131 54.000 0.048 0.000 0.846 226 D CB -0.171 40.651 40.800 0.037 0.000 0.962 226 D HN 0.204 nan 8.370 nan 0.000 0.490 227 A N 0.714 123.549 122.820 0.025 0.000 2.023 227 A HA -0.190 4.130 4.320 -0.000 0.000 0.223 227 A C 1.425 179.028 177.584 0.031 0.000 1.180 227 A CA 1.484 53.529 52.037 0.014 0.000 0.659 227 A CB -1.460 17.533 19.000 -0.011 0.000 0.817 227 A HN 0.424 nan 8.150 nan 0.000 0.466 228 V N -1.322 118.616 119.914 0.041 0.000 2.628 228 V HA 0.171 4.291 4.120 -0.000 0.000 0.282 228 V C -2.390 173.733 176.094 0.048 0.000 0.968 228 V CA -1.559 60.767 62.300 0.044 0.000 1.171 228 V CB -1.250 30.601 31.823 0.046 0.000 0.899 228 V HN 0.301 nan 8.190 nan 0.000 0.462 229 P HA 0.067 nan 4.420 nan 0.000 0.257 229 P C 1.020 178.355 177.300 0.057 0.000 1.162 229 P CA 0.517 63.647 63.100 0.051 0.000 0.762 229 P CB 0.441 32.167 31.700 0.044 0.000 0.753 230 T N 2.339 116.944 114.554 0.084 0.000 3.043 230 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 230 T C 0.977 175.694 174.700 0.029 0.000 1.094 230 T CA 0.738 62.903 62.100 0.109 0.000 1.127 230 T CB -0.300 68.707 68.868 0.230 0.000 0.905 230 T HN 0.333 nan 8.240 nan 0.000 0.490 231 L N 2.277 123.519 121.223 0.031 0.000 2.796 231 L HA 0.440 4.780 4.340 -0.000 0.000 0.235 231 L C 0.637 177.505 176.870 -0.004 0.000 1.344 231 L CA -0.600 54.233 54.840 -0.013 0.000 1.245 231 L CB -0.575 41.514 42.059 0.049 0.000 1.556 231 L HN -0.044 nan 8.230 nan 0.000 0.423 232 S N 0.622 116.310 115.700 -0.021 0.000 2.505 232 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 232 S C -1.979 172.616 174.600 -0.008 0.000 1.274 232 S CA -1.049 57.151 58.200 -0.000 0.000 1.053 232 S CB 0.418 63.619 63.200 0.001 0.000 0.919 232 S HN 0.215 nan 8.310 nan 0.000 0.490 233 P HA -0.058 nan 4.420 nan 0.000 0.268 233 P C -0.763 176.539 177.300 0.003 0.000 1.171 233 P CA 0.033 63.161 63.100 0.047 0.000 0.761 233 P CB 0.166 31.927 31.700 0.101 0.000 0.786 234 C N 3.508 122.782 119.300 -0.044 0.000 2.303 234 C HA 0.352 4.811 4.460 -0.000 0.000 0.326 234 C C 0.851 175.830 174.990 -0.018 0.000 1.285 234 C CA -0.573 58.395 59.018 -0.084 0.000 1.675 234 C CB 0.107 27.705 27.740 -0.236 0.000 2.289 234 C HN 0.599 nan 8.230 nan 0.000 0.512 235 R N 2.662 123.202 120.500 0.066 0.000 2.522 235 R HA 0.134 4.474 4.340 -0.000 0.000 0.284 235 R C -1.218 175.171 176.300 0.149 0.000 1.032 235 R CA 0.330 56.517 56.100 0.145 0.000 1.049 235 R CB 0.199 30.570 30.300 0.118 0.000 0.956 235 R HN 0.592 nan 8.270 nan 0.000 0.422 236 F N 2.954 122.976 119.950 0.120 0.000 2.445 236 F HA 0.196 4.723 4.527 -0.000 0.000 0.359 236 F C 0.254 176.053 175.800 -0.001 0.000 1.101 236 F CA 0.457 58.502 58.000 0.075 0.000 1.177 236 F CB 1.724 40.759 39.000 0.058 0.000 1.110 236 F HN 0.447 nan 8.300 nan 0.000 0.522 237 T N 2.358 116.944 114.554 0.053 0.000 2.879 237 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 237 T C 0.140 174.824 174.700 -0.026 0.000 0.993 237 T CA -0.895 61.212 62.100 0.011 0.000 0.975 237 T CB 1.562 70.420 68.868 -0.017 0.000 0.981 237 T HN 0.753 nan 8.240 nan 0.000 0.439 238 G N 1.851 110.653 108.800 0.004 0.000 2.857 238 G HA2 0.490 4.450 3.960 -0.000 0.000 0.326 238 G HA3 0.490 4.450 3.960 -0.000 0.000 0.326 238 G C 0.131 175.001 174.900 -0.049 0.000 0.950 238 G CA -0.368 44.754 45.100 0.037 0.000 1.400 238 G HN 0.743 nan 8.290 nan 0.000 0.473 239 S N 1.558 117.236 115.700 -0.036 0.000 2.751 239 S HA 0.745 5.215 4.470 -0.000 0.000 0.310 239 S C -0.550 174.072 174.600 0.037 0.000 1.128 239 S CA -0.697 57.445 58.200 -0.096 0.000 0.931 239 S CB 2.359 65.511 63.200 -0.080 0.000 1.177 239 S HN 0.525 nan 8.310 nan 0.000 0.530 240 Q N 0.117 119.933 119.800 0.025 0.000 2.413 240 Q HA 0.674 5.014 4.340 -0.000 0.000 0.276 240 Q C -1.694 174.325 176.000 0.033 0.000 1.099 240 Q CA -0.826 55.041 55.803 0.108 0.000 0.814 240 Q CB 1.946 30.809 28.738 0.208 0.000 1.379 240 Q HN 0.787 nan 8.270 nan 0.000 0.436 241 I N 2.471 123.065 120.570 0.040 0.000 2.493 241 I HA 0.417 4.587 4.170 -0.000 0.000 0.279 241 I C -1.638 174.516 176.117 0.061 0.000 1.045 241 I CA -0.535 60.754 61.300 -0.018 0.000 1.106 241 I CB 0.608 38.525 38.000 -0.139 0.000 1.216 241 I HN 0.648 nan 8.210 nan 0.000 0.459 242 C N 6.045 125.384 119.300 0.065 0.000 2.303 242 C HA 0.498 4.958 4.460 -0.000 0.000 0.326 242 C C -0.193 174.886 174.990 0.148 0.000 1.285 242 C CA -0.325 58.764 59.018 0.118 0.000 1.675 242 C CB 0.053 27.846 27.740 0.087 0.000 2.289 242 C HN 0.670 nan 8.230 nan 0.000 0.512 243 H N 2.739 121.847 119.070 0.063 0.000 2.675 243 H HA 0.381 4.937 4.556 -0.000 0.000 0.258 243 H C -0.033 175.159 175.328 -0.227 0.000 1.271 243 H CA -0.354 55.694 56.048 -0.001 0.000 1.462 243 H CB 0.089 30.020 29.762 0.281 0.000 1.467 243 H HN 0.679 nan 8.280 nan 0.000 0.501 244 R N 2.463 122.868 120.500 -0.157 0.000 2.401 244 R HA 0.193 4.533 4.340 -0.000 0.000 0.299 244 R C -0.376 175.674 176.300 -0.417 0.000 1.064 244 R CA 0.215 56.163 56.100 -0.253 0.000 1.000 244 R CB 0.447 30.688 30.300 -0.098 0.000 0.973 244 R HN 0.547 nan 8.270 nan 0.000 0.438 245 E N 3.866 123.784 120.200 -0.469 0.000 3.284 245 E HA 0.034 4.383 4.350 -0.000 0.000 0.277 245 E C -0.800 175.696 176.600 -0.174 0.000 1.218 245 E CA -0.143 56.036 56.400 -0.368 0.000 0.925 245 E CB 0.807 30.174 29.700 -0.554 0.000 1.409 245 E HN 0.716 nan 8.360 nan 0.000 0.388 246 D N 0.406 120.737 120.400 -0.115 0.000 2.397 246 D HA -0.147 4.493 4.640 -0.000 0.000 0.219 246 D C 1.676 177.944 176.300 -0.054 0.000 0.975 246 D CA 1.369 55.324 54.000 -0.076 0.000 0.940 246 D CB 0.203 40.959 40.800 -0.073 0.000 0.884 246 D HN 0.520 nan 8.370 nan 0.000 0.505 247 G N -0.838 107.937 108.800 -0.040 0.000 2.813 247 G HA2 0.077 4.037 3.960 -0.000 0.000 0.209 247 G HA3 0.077 4.037 3.960 -0.000 0.000 0.209 247 G C 0.436 175.348 174.900 0.021 0.000 1.150 247 G CA -0.133 44.961 45.100 -0.011 0.000 0.785 247 G HN 0.197 nan 8.290 nan 0.000 0.535 248 L N 0.175 121.423 121.223 0.043 0.000 2.322 248 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 248 L C -1.379 175.538 176.870 0.080 0.000 1.036 248 L CA -1.965 52.930 54.840 0.092 0.000 0.807 248 L CB 1.967 44.136 42.059 0.183 0.000 1.226 248 L HN -0.116 nan 8.230 nan 0.000 0.433 249 P HA -0.027 nan 4.420 nan 0.000 0.214 249 P C 0.196 177.562 177.300 0.109 0.000 1.162 249 P CA 1.149 64.298 63.100 0.082 0.000 0.879 249 P CB 0.378 32.123 31.700 0.076 0.000 0.786 250 L N -2.168 119.134 121.223 0.133 0.000 2.299 250 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 250 L C -0.096 176.874 176.870 0.166 0.000 1.012 250 L CA -1.446 53.470 54.840 0.127 0.000 0.816 250 L CB 1.319 43.432 42.059 0.091 0.000 1.355 250 L HN -0.201 nan 8.230 nan 0.000 0.457 251 A N -0.599 122.281 122.820 0.100 0.000 2.371 251 A HA 0.695 5.015 4.320 -0.000 0.000 0.311 251 A C -1.574 175.978 177.584 -0.052 0.000 1.068 251 A CA -0.376 51.730 52.037 0.113 0.000 0.744 251 A CB 0.750 19.809 19.000 0.100 0.000 1.239 251 A HN 0.729 nan 8.150 nan 0.000 0.435 252 H N 0.208 119.299 119.070 0.035 0.000 2.539 252 H HA 0.596 5.151 4.556 -0.000 0.000 0.332 252 H C -0.859 174.388 175.328 -0.134 0.000 1.031 252 H CA -0.245 55.790 56.048 -0.021 0.000 1.206 252 H CB 1.787 31.593 29.762 0.075 0.000 1.446 252 H HN 0.382 nan 8.280 nan 0.000 0.496 253 V N 2.296 121.985 119.914 -0.376 0.000 2.531 253 V HA 0.697 4.817 4.120 -0.000 0.000 0.301 253 V C -0.457 175.452 176.094 -0.308 0.000 1.034 253 V CA -0.844 61.173 62.300 -0.472 0.000 0.865 253 V CB 1.797 32.969 31.823 -1.086 0.000 0.995 253 V HN 0.914 nan 8.190 nan 0.000 0.424 254 A N 6.031 128.775 122.820 -0.127 0.000 2.285 254 A HA 0.813 5.133 4.320 -0.000 0.000 0.310 254 A C -0.773 176.866 177.584 0.091 0.000 1.266 254 A CA -0.397 51.614 52.037 -0.044 0.000 0.832 254 A CB 0.685 19.447 19.000 -0.397 0.000 1.163 254 A HN 0.859 nan 8.150 nan 0.000 0.499 255 I N 2.663 123.368 120.570 0.225 0.000 2.362 255 I HA 0.738 4.908 4.170 -0.000 0.000 0.289 255 I C -0.283 176.073 176.117 0.400 0.000 0.994 255 I CA -0.403 61.071 61.300 0.289 0.000 1.158 255 I CB 1.420 39.605 38.000 0.309 0.000 1.315 255 I HN 0.735 nan 8.210 nan 0.000 0.451 256 A N 7.106 130.104 122.820 0.297 0.000 2.549 256 A HA 0.687 5.006 4.320 -0.000 0.000 0.297 256 A C -1.240 176.380 177.584 0.061 0.000 1.061 256 A CA -0.545 51.618 52.037 0.211 0.000 0.690 256 A CB 1.758 20.967 19.000 0.348 0.000 1.287 256 A HN 0.637 nan 8.150 nan 0.000 0.402 257 V N -0.445 119.421 119.914 -0.080 0.000 2.630 257 V HA 0.746 4.866 4.120 -0.000 0.000 0.305 257 V C -0.157 175.876 176.094 -0.102 0.000 1.046 257 V CA -0.853 61.383 62.300 -0.107 0.000 0.934 257 V CB 1.149 32.849 31.823 -0.206 0.000 1.003 257 V HN 0.874 nan 8.190 nan 0.000 0.451 258 E N 1.898 122.102 120.200 0.006 0.000 2.392 258 E HA 0.538 4.888 4.350 -0.000 0.000 0.264 258 E C 0.480 177.123 176.600 0.072 0.000 1.024 258 E CA 0.994 57.491 56.400 0.163 0.000 0.903 258 E CB 0.933 30.909 29.700 0.460 0.000 0.963 258 E HN 1.115 nan 8.360 nan 0.000 0.432 259 G N 2.194 111.061 108.800 0.112 0.000 3.211 259 G HA2 0.601 4.560 3.960 -0.000 0.000 0.262 259 G HA3 0.601 4.560 3.960 -0.000 0.000 0.262 259 G C -2.629 172.295 174.900 0.040 0.000 1.352 259 G CA -1.224 43.845 45.100 -0.052 0.000 1.004 259 G HN 0.355 nan 8.290 nan 0.000 0.559 260 P HA 0.380 nan 4.420 nan 0.000 0.284 260 P C 0.590 177.878 177.300 -0.020 0.000 1.292 260 P CA -0.160 62.919 63.100 -0.036 0.000 0.800 260 P CB 0.845 32.422 31.700 -0.205 0.000 1.188 261 G N -1.168 107.673 108.800 0.069 0.000 2.514 261 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.245 261 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.245 261 G C 0.050 174.943 174.900 -0.011 0.000 1.488 261 G CA -0.411 44.717 45.100 0.047 0.000 1.063 261 G HN 0.482 nan 8.290 nan 0.000 0.557 262 W N -0.098 121.228 121.300 0.042 0.000 2.476 262 W HA 0.385 5.044 4.660 -0.000 0.000 0.281 262 W C 1.651 178.132 176.519 -0.063 0.000 1.230 262 W CA 0.637 57.947 57.345 -0.058 0.000 1.287 262 W CB 0.295 29.705 29.460 -0.084 0.000 1.108 262 W HN 0.432 nan 8.180 nan 0.000 0.567 263 A N 0.776 123.767 122.820 0.286 0.000 2.322 263 A HA 0.511 4.831 4.320 -0.000 0.000 0.327 263 A C -1.224 176.511 177.584 0.253 0.000 1.394 263 A CA -0.014 52.162 52.037 0.232 0.000 0.921 263 A CB 0.030 19.149 19.000 0.199 0.000 1.153 263 A HN 0.242 nan 8.150 nan 0.000 0.523 264 H N 3.399 122.546 119.070 0.128 0.000 3.153 264 H HA 0.171 4.727 4.556 -0.000 0.000 0.323 264 H C -2.593 172.800 175.328 0.109 0.000 1.096 264 H CA -0.808 55.303 56.048 0.106 0.000 1.385 264 H CB 2.244 32.059 29.762 0.088 0.000 2.027 264 H HN 0.328 nan 8.280 nan 0.000 0.499 265 P HA -0.156 nan 4.420 nan 0.000 0.218 265 P C 0.528 177.985 177.300 0.262 0.000 1.150 265 P CA 1.556 64.789 63.100 0.222 0.000 0.841 265 P CB 0.436 32.226 31.700 0.150 0.000 0.784 266 D N -1.638 118.989 120.400 0.379 0.000 2.277 266 D HA -0.098 4.541 4.640 -0.000 0.000 0.208 266 D C 1.650 177.950 176.300 -0.000 0.000 0.962 266 D CA 0.624 54.723 54.000 0.166 0.000 0.865 266 D CB -0.889 39.991 40.800 0.133 0.000 0.939 266 D HN 0.114 nan 8.370 nan 0.000 0.510 267 N N -0.152 118.565 118.700 0.028 0.000 2.521 267 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 267 N C 0.935 176.468 175.510 0.038 0.000 1.146 267 N CA 0.330 53.364 53.050 -0.027 0.000 0.893 267 N CB 0.319 38.830 38.487 0.039 0.000 0.975 267 N HN 0.004 nan 8.380 nan 0.000 0.451 268 V N -0.714 119.260 119.914 0.101 0.000 3.212 268 V HA 0.271 4.390 4.120 -0.000 0.000 0.244 268 V C 2.024 178.163 176.094 0.076 0.000 1.151 268 V CA 0.981 63.352 62.300 0.118 0.000 1.119 268 V CB -0.091 31.864 31.823 0.220 0.000 0.838 268 V HN 0.295 nan 8.190 nan 0.000 0.470 269 A N 0.350 123.215 122.820 0.075 0.000 1.898 269 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 269 A C 2.136 179.740 177.584 0.034 0.000 1.181 269 A CA 1.545 53.622 52.037 0.066 0.000 0.620 269 A CB -0.470 18.578 19.000 0.080 0.000 0.819 269 A HN 0.452 nan 8.150 nan 0.000 0.442 270 L N -0.654 120.555 121.223 -0.024 0.000 1.978 270 L HA -0.316 4.024 4.340 -0.000 0.000 0.218 270 L C 2.960 179.826 176.870 -0.008 0.000 1.075 270 L CA 1.726 56.527 54.840 -0.064 0.000 0.767 270 L CB -0.808 41.122 42.059 -0.215 0.000 0.890 270 L HN 0.397 nan 8.230 nan 0.000 0.434 271 Q N -0.261 119.533 119.800 -0.010 0.000 2.096 271 Q HA -0.213 4.126 4.340 -0.000 0.000 0.208 271 Q C 2.370 178.395 176.000 0.041 0.000 0.993 271 Q CA 1.684 57.493 55.803 0.011 0.000 0.862 271 Q CB -0.845 27.888 28.738 -0.008 0.000 0.915 271 Q HN 0.414 nan 8.270 nan 0.000 0.416 272 V N 1.003 120.946 119.914 0.048 0.000 2.594 272 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 272 V C 2.293 178.432 176.094 0.075 0.000 1.069 272 V CA 1.627 63.965 62.300 0.063 0.000 1.082 272 V CB -0.940 30.924 31.823 0.068 0.000 0.680 272 V HN 0.354 nan 8.190 nan 0.000 0.469 273 A N 0.462 123.330 122.820 0.079 0.000 1.874 273 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 273 A C 2.019 179.678 177.584 0.125 0.000 1.189 273 A CA 1.512 53.611 52.037 0.103 0.000 0.615 273 A CB -0.582 18.490 19.000 0.121 0.000 0.830 273 A HN 0.571 nan 8.150 nan 0.000 0.443 274 N N 1.061 119.838 118.700 0.128 0.000 2.272 274 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 274 N C 1.743 177.344 175.510 0.152 0.000 1.014 274 N CA 1.371 54.512 53.050 0.152 0.000 0.870 274 N CB -0.600 37.968 38.487 0.135 0.000 0.975 274 N HN 0.496 nan 8.380 nan 0.000 0.433 275 A N 1.345 124.236 122.820 0.119 0.000 1.917 275 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 275 A C 2.298 179.953 177.584 0.119 0.000 1.182 275 A CA 1.179 53.285 52.037 0.115 0.000 0.633 275 A CB -0.691 18.360 19.000 0.084 0.000 0.819 275 A HN 0.247 nan 8.150 nan 0.000 0.448 276 I N 0.066 120.702 120.570 0.110 0.000 2.163 276 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 276 I C 2.254 178.440 176.117 0.116 0.000 1.081 276 I CA 0.896 62.256 61.300 0.099 0.000 1.353 276 I CB -0.393 37.656 38.000 0.082 0.000 1.054 276 I HN 0.252 nan 8.210 nan 0.000 0.407 277 I N 0.741 121.397 120.570 0.143 0.000 2.091 277 I HA -0.197 3.972 4.170 -0.000 0.000 0.239 277 I C 1.692 177.978 176.117 0.281 0.000 1.061 277 I CA 1.836 63.247 61.300 0.185 0.000 1.317 277 I CB -2.212 35.920 38.000 0.221 0.000 1.031 277 I HN 0.531 nan 8.210 nan 0.000 0.401 278 G N 0.653 109.609 108.800 0.260 0.000 2.481 278 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.230 278 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.230 278 G C -0.319 174.685 174.900 0.174 0.000 1.210 278 G CA 0.364 45.582 45.100 0.197 0.000 0.936 278 G HN 1.097 nan 8.290 nan 0.000 0.583 279 H N -2.791 116.155 119.070 -0.206 0.000 3.141 279 H HA 0.645 5.201 4.556 -0.000 0.000 0.309 279 H C -1.333 173.673 175.328 -0.538 0.000 1.083 279 H CA -0.359 55.399 56.048 -0.483 0.000 1.466 279 H CB 0.228 29.940 29.762 -0.083 0.000 2.095 279 H HN 1.743 nan 8.280 nan 0.000 0.467 280 Y N 2.197 121.825 120.300 -1.120 0.000 2.562 280 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 280 Y C -1.912 173.373 175.900 -1.025 0.000 1.045 280 Y CA -0.837 56.488 58.100 -1.292 0.000 1.028 280 Y CB 2.399 40.360 38.460 -0.831 0.000 1.297 280 Y HN 0.988 nan 8.280 nan 0.000 0.463 281 D N 1.847 120.930 120.400 -2.196 0.000 2.661 281 D HA 0.257 4.897 4.640 -0.000 0.000 0.228 281 D C 0.282 176.043 176.300 -0.898 0.000 1.183 281 D CA -0.436 52.941 54.000 -1.038 0.000 0.844 281 D CB 2.143 42.648 40.800 -0.490 0.000 1.555 281 D HN 0.784 nan 8.370 nan 0.000 0.453 282 C N 0.515 119.629 119.300 -0.311 0.000 2.397 282 C HA -0.150 4.310 4.460 -0.000 0.000 0.279 282 C C 1.918 176.847 174.990 -0.102 0.000 1.206 282 C CA 1.957 60.911 59.018 -0.107 0.000 1.818 282 C CB -1.263 26.463 27.740 -0.022 0.000 2.087 282 C HN 0.718 nan 8.230 nan 0.000 0.488 283 T N -3.786 110.711 114.554 -0.094 0.000 3.105 283 T HA 0.172 4.522 4.350 -0.000 0.000 0.253 283 T C 0.043 174.790 174.700 0.079 0.000 1.047 283 T CA -0.175 61.928 62.100 0.005 0.000 0.944 283 T CB -0.281 68.604 68.868 0.030 0.000 1.016 283 T HN 0.305 nan 8.240 nan 0.000 0.544 284 Y N 2.410 122.532 120.300 -0.295 0.000 2.442 284 Y HA 0.474 5.024 4.550 -0.000 0.000 0.330 284 Y C 1.747 177.582 175.900 -0.108 0.000 1.129 284 Y CA -0.907 57.053 58.100 -0.233 0.000 1.365 284 Y CB 0.454 38.694 38.460 -0.367 0.000 1.233 284 Y HN 0.214 nan 8.280 nan 0.000 0.529 285 G N 2.170 110.973 108.800 0.006 0.000 2.448 285 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 285 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 285 G C 1.574 176.502 174.900 0.047 0.000 1.127 285 G CA 0.770 45.878 45.100 0.014 0.000 0.766 285 G HN 0.875 nan 8.290 nan 0.000 0.552 286 G N -0.136 108.710 108.800 0.076 0.000 2.939 286 G HA2 0.370 4.330 3.960 -0.000 0.000 0.210 286 G HA3 0.370 4.330 3.960 -0.000 0.000 0.210 286 G C 1.376 176.344 174.900 0.113 0.000 1.160 286 G CA 0.751 45.911 45.100 0.101 0.000 0.770 286 G HN 0.716 nan 8.290 nan 0.000 0.543 287 G N 1.334 110.240 108.800 0.176 0.000 2.664 287 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.595 287 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.595 287 G C 1.816 176.761 174.900 0.074 0.000 1.190 287 G CA 1.927 47.148 45.100 0.201 0.000 0.891 287 G HN 1.224 nan 8.290 nan 0.000 0.663 288 A N -1.801 120.982 122.820 -0.061 0.000 2.159 288 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 288 A C 1.929 179.483 177.584 -0.051 0.000 1.163 288 A CA 2.642 54.605 52.037 -0.124 0.000 0.664 288 A CB -0.549 18.308 19.000 -0.239 0.000 0.803 288 A HN 0.729 nan 8.150 nan 0.000 0.470 289 H N -1.232 117.867 119.070 0.047 0.000 2.652 289 H HA 0.324 4.880 4.556 -0.000 0.000 0.274 289 H C 0.636 175.991 175.328 0.044 0.000 1.021 289 H CA -0.506 55.563 56.048 0.035 0.000 1.187 289 H CB -0.329 29.451 29.762 0.029 0.000 1.505 289 H HN 0.372 nan 8.280 nan 0.000 0.530 290 L N 1.280 122.603 121.223 0.167 0.000 2.535 290 L HA -0.139 4.201 4.340 -0.000 0.000 0.301 290 L C 1.726 178.658 176.870 0.103 0.000 1.275 290 L CA 0.900 55.820 54.840 0.134 0.000 0.843 290 L CB 0.343 42.499 42.059 0.161 0.000 1.094 290 L HN 0.239 nan 8.230 nan 0.000 0.532 291 S N -1.053 114.697 115.700 0.082 0.000 2.497 291 S HA -0.032 4.438 4.470 -0.000 0.000 0.218 291 S C 0.883 175.519 174.600 0.060 0.000 1.023 291 S CA 0.142 58.380 58.200 0.063 0.000 0.913 291 S CB 0.237 63.467 63.200 0.050 0.000 0.800 291 S HN 0.655 nan 8.310 nan 0.000 0.505 292 S N 3.230 118.975 115.700 0.075 0.000 2.414 292 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 292 S C -1.578 173.054 174.600 0.052 0.000 1.160 292 S CA -1.307 56.939 58.200 0.078 0.000 1.069 292 S CB 0.781 64.058 63.200 0.127 0.000 1.012 292 S HN 0.104 nan 8.310 nan 0.000 0.510 293 P HA -0.172 nan 4.420 nan 0.000 0.216 293 P C 1.612 178.877 177.300 -0.058 0.000 1.154 293 P CA 0.607 63.698 63.100 -0.014 0.000 0.865 293 P CB -0.002 31.689 31.700 -0.016 0.000 0.789 294 L N -0.178 120.994 121.223 -0.084 0.000 1.997 294 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 294 L C 2.341 179.155 176.870 -0.093 0.000 1.074 294 L CA 2.462 57.191 54.840 -0.185 0.000 0.763 294 L CB -1.617 40.226 42.059 -0.359 0.000 0.890 294 L HN -0.063 nan 8.230 nan 0.000 0.434 295 A N -1.842 121.033 122.820 0.091 0.000 1.873 295 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 295 A C 2.469 179.939 177.584 -0.190 0.000 1.193 295 A CA 2.309 54.348 52.037 0.004 0.000 0.629 295 A CB -1.295 17.789 19.000 0.141 0.000 0.826 295 A HN 0.520 nan 8.150 nan 0.000 0.447 296 S N -0.456 115.206 115.700 -0.063 0.000 2.374 296 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 296 S C 1.807 176.338 174.600 -0.114 0.000 1.037 296 S CA 1.736 59.900 58.200 -0.060 0.000 1.024 296 S CB -0.591 62.601 63.200 -0.013 0.000 0.861 296 S HN 0.527 nan 8.310 nan 0.000 0.456 297 I N 1.051 121.539 120.570 -0.136 0.000 2.286 297 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 297 I C 2.607 178.604 176.117 -0.201 0.000 1.104 297 I CA 1.109 62.320 61.300 -0.149 0.000 1.397 297 I CB -0.529 37.388 38.000 -0.138 0.000 1.072 297 I HN 0.241 nan 8.210 nan 0.000 0.417 298 A N 0.909 123.557 122.820 -0.287 0.000 2.015 298 A HA 0.037 4.356 4.320 -0.000 0.000 0.219 298 A C 2.501 179.883 177.584 -0.336 0.000 1.163 298 A CA 1.460 53.299 52.037 -0.329 0.000 0.646 298 A CB -0.567 18.177 19.000 -0.427 0.000 0.806 298 A HN 0.423 nan 8.150 nan 0.000 0.448 299 A N -0.570 122.019 122.820 -0.385 0.000 1.825 299 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 299 A C 2.301 179.833 177.584 -0.087 0.000 1.206 299 A CA 2.241 54.178 52.037 -0.167 0.000 0.609 299 A CB -1.479 17.472 19.000 -0.081 0.000 0.851 299 A HN 0.380 nan 8.150 nan 0.000 0.445 300 T N 1.271 115.766 114.554 -0.098 0.000 2.597 300 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 300 T C 1.121 175.775 174.700 -0.077 0.000 1.053 300 T CA 1.664 63.716 62.100 -0.079 0.000 1.165 300 T CB -0.465 68.357 68.868 -0.077 0.000 0.863 300 T HN 0.493 nan 8.240 nan 0.000 0.427 301 N N 1.906 120.547 118.700 -0.098 0.000 2.327 301 N HA 0.043 4.783 4.740 -0.000 0.000 0.231 301 N C 0.204 175.660 175.510 -0.091 0.000 1.130 301 N CA 0.055 53.049 53.050 -0.093 0.000 0.845 301 N CB 0.066 38.491 38.487 -0.103 0.000 1.073 301 N HN 0.607 nan 8.380 nan 0.000 0.496 302 K N 0.123 120.478 120.400 -0.075 0.000 3.078 302 K HA -0.206 4.114 4.320 -0.000 0.000 0.261 302 K C -0.099 176.454 176.600 -0.078 0.000 0.947 302 K CA 0.562 56.816 56.287 -0.055 0.000 0.702 302 K CB -1.917 30.561 32.500 -0.037 0.000 1.318 302 K HN 0.334 nan 8.250 nan 0.000 0.473 303 L N -0.465 120.687 121.223 -0.119 0.000 2.240 303 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 303 L C 1.509 178.304 176.870 -0.126 0.000 1.106 303 L CA 1.078 55.831 54.840 -0.145 0.000 0.793 303 L CB 0.065 42.003 42.059 -0.202 0.000 0.927 303 L HN 0.802 nan 8.230 nan 0.000 0.446 304 C N -4.569 114.682 119.300 -0.082 0.000 3.318 304 C HA 0.350 4.810 4.460 -0.000 0.000 0.322 304 C C 1.044 176.088 174.990 0.090 0.000 1.398 304 C CA -0.889 58.127 59.018 -0.004 0.000 1.339 304 C CB 1.902 29.641 27.740 -0.002 0.000 1.668 304 C HN 0.121 nan 8.230 nan 0.000 0.462 305 Q N 1.132 120.989 119.800 0.096 0.000 2.107 305 Q HA 0.194 4.534 4.340 -0.000 0.000 0.195 305 Q C 0.690 176.760 176.000 0.116 0.000 0.964 305 Q CA 1.743 57.603 55.803 0.095 0.000 0.833 305 Q CB 0.324 29.088 28.738 0.043 0.000 0.910 305 Q HN 1.064 nan 8.270 nan 0.000 0.465 306 S N -0.394 115.374 115.700 0.115 0.000 2.562 306 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 306 S C -0.881 173.819 174.600 0.167 0.000 1.160 306 S CA -1.027 57.225 58.200 0.088 0.000 0.933 306 S CB 0.878 64.085 63.200 0.013 0.000 1.100 306 S HN 0.237 nan 8.310 nan 0.000 0.468 307 F N 0.982 120.990 119.950 0.096 0.000 2.603 307 F HA 0.897 5.424 4.527 -0.000 0.000 0.317 307 F C -1.093 174.813 175.800 0.176 0.000 1.066 307 F CA -0.838 57.223 58.000 0.102 0.000 0.941 307 F CB 1.821 40.869 39.000 0.080 0.000 1.291 307 F HN 0.883 nan 8.300 nan 0.000 0.472 308 Q N 1.655 121.715 119.800 0.433 0.000 2.313 308 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 308 Q C -1.749 174.541 176.000 0.483 0.000 0.944 308 Q CA -0.794 55.223 55.803 0.356 0.000 0.881 308 Q CB 1.779 30.745 28.738 0.379 0.000 1.375 308 Q HN 0.945 nan 8.270 nan 0.000 0.422 309 T N 0.813 115.594 114.554 0.378 0.000 2.910 309 T HA 0.706 5.056 4.350 -0.000 0.000 0.293 309 T C -0.118 174.670 174.700 0.148 0.000 1.015 309 T CA -0.308 61.901 62.100 0.182 0.000 1.094 309 T CB 0.250 69.250 68.868 0.221 0.000 0.968 309 T HN 0.533 nan 8.240 nan 0.000 0.521 310 F N -0.739 119.362 119.950 0.251 0.000 2.613 310 F HA 0.716 5.243 4.527 -0.000 0.000 0.310 310 F C -0.930 174.905 175.800 0.058 0.000 1.085 310 F CA -1.777 56.304 58.000 0.135 0.000 0.945 310 F CB 1.480 40.569 39.000 0.149 0.000 1.298 310 F HN 0.507 nan 8.300 nan 0.000 0.455 311 N N 2.596 121.454 118.700 0.263 0.000 2.746 311 N HA 0.327 5.067 4.740 -0.000 0.000 0.250 311 N C -1.189 174.300 175.510 -0.036 0.000 1.146 311 N CA -0.470 52.627 53.050 0.077 0.000 0.828 311 N CB 0.433 38.885 38.487 -0.058 0.000 1.158 311 N HN 0.736 nan 8.380 nan 0.000 0.519 312 I N 2.538 123.066 120.570 -0.069 0.000 2.455 312 I HA 0.039 4.209 4.170 -0.000 0.000 0.303 312 I C 0.258 176.046 176.117 -0.549 0.000 1.180 312 I CA -0.252 60.864 61.300 -0.308 0.000 1.469 312 I CB -0.603 37.170 38.000 -0.378 0.000 1.480 312 I HN 0.229 nan 8.210 nan 0.000 0.669 313 C N 6.631 125.544 119.300 -0.645 0.000 2.576 313 C HA 0.316 4.776 4.460 -0.000 0.000 0.401 313 C C 0.203 174.493 174.990 -1.167 0.000 1.314 313 C CA -0.009 58.399 59.018 -1.017 0.000 1.855 313 C CB -0.903 26.020 27.740 -1.362 0.000 2.537 313 C HN 0.455 nan 8.230 nan 0.000 0.578 314 Y N 0.589 120.344 120.300 -0.909 0.000 2.605 314 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 314 Y C 0.870 176.580 175.900 -0.316 0.000 1.036 314 Y CA -0.990 56.800 58.100 -0.516 0.000 1.065 314 Y CB 0.655 38.958 38.460 -0.260 0.000 1.288 314 Y HN 0.657 nan 8.280 nan 0.000 0.481 315 A N 0.750 123.744 122.820 0.290 0.000 1.836 315 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 315 A C 1.496 179.192 177.584 0.185 0.000 1.214 315 A CA 2.438 54.671 52.037 0.327 0.000 0.636 315 A CB -0.784 18.343 19.000 0.212 0.000 0.847 315 A HN 0.807 nan 8.150 nan 0.000 0.451 316 D N -1.247 119.224 120.400 0.118 0.000 2.317 316 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 316 D C 0.514 176.933 176.300 0.199 0.000 0.966 316 D CA 1.204 55.279 54.000 0.125 0.000 0.876 316 D CB 0.033 40.868 40.800 0.058 0.000 0.927 316 D HN 0.416 nan 8.370 nan 0.000 0.519 317 T N -1.354 113.287 114.554 0.145 0.000 2.647 317 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 317 T C -0.225 174.563 174.700 0.147 0.000 1.126 317 T CA -0.597 61.651 62.100 0.247 0.000 1.040 317 T CB 2.185 70.859 68.868 -0.323 0.000 1.472 317 T HN 0.095 nan 8.240 nan 0.000 0.500 318 G N -0.181 108.725 108.800 0.176 0.000 2.687 318 G HA2 0.694 4.654 3.960 -0.000 0.000 0.291 318 G HA3 0.694 4.654 3.960 -0.000 0.000 0.291 318 G C -2.258 172.660 174.900 0.030 0.000 1.420 318 G CA -0.654 44.421 45.100 -0.043 0.000 0.796 318 G HN 0.655 nan 8.290 nan 0.000 0.485 319 L N 0.456 121.609 121.223 -0.118 0.000 2.404 319 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 319 L C -1.293 175.647 176.870 0.117 0.000 0.980 319 L CA -0.718 54.099 54.840 -0.039 0.000 0.836 319 L CB 2.003 43.964 42.059 -0.165 0.000 1.238 319 L HN 0.435 nan 8.230 nan 0.000 0.408 320 L N 3.484 124.770 121.223 0.105 0.000 2.441 320 L HA 0.988 5.328 4.340 -0.000 0.000 0.270 320 L C -0.354 176.455 176.870 -0.102 0.000 0.973 320 L CA 0.324 55.179 54.840 0.025 0.000 0.842 320 L CB 1.773 43.683 42.059 -0.249 0.000 1.239 320 L HN 0.631 nan 8.230 nan 0.000 0.406 321 G N 2.500 111.080 108.800 -0.367 0.000 2.335 321 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 321 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 321 G C -1.788 172.678 174.900 -0.724 0.000 1.261 321 G CA -0.147 44.834 45.100 -0.200 0.000 0.871 321 G HN 0.914 nan 8.290 nan 0.000 0.491 322 A N -1.027 121.804 122.820 0.018 0.000 2.248 322 A HA 0.893 5.212 4.320 -0.000 0.000 0.316 322 A C -0.448 177.308 177.584 0.287 0.000 1.101 322 A CA 0.172 52.232 52.037 0.038 0.000 0.875 322 A CB 1.311 20.399 19.000 0.148 0.000 1.207 322 A HN 2.102 nan 8.150 nan 0.000 0.504 323 H N -1.020 118.275 119.070 0.375 0.000 2.947 323 H HA 0.612 5.168 4.556 -0.000 0.000 0.354 323 H C -1.527 174.007 175.328 0.344 0.000 1.085 323 H CA -0.875 55.360 56.048 0.313 0.000 1.253 323 H CB 0.960 30.942 29.762 0.366 0.000 1.757 323 H HN 0.704 nan 8.280 nan 0.000 0.523 324 F N 2.393 122.164 119.950 -0.300 0.000 2.576 324 F HA 0.722 5.248 4.527 -0.000 0.000 0.313 324 F C -1.765 173.773 175.800 -0.438 0.000 1.078 324 F CA -1.379 56.444 58.000 -0.295 0.000 0.921 324 F CB 0.993 39.911 39.000 -0.136 0.000 1.232 324 F HN 0.315 nan 8.300 nan 0.000 0.459 325 V N 2.485 122.298 119.914 -0.169 0.000 2.417 325 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 325 V C -0.006 176.073 176.094 -0.024 0.000 1.024 325 V CA -0.447 61.676 62.300 -0.294 0.000 0.861 325 V CB 0.981 32.557 31.823 -0.411 0.000 0.985 325 V HN 1.276 nan 8.190 nan 0.000 0.436 326 C N 1.611 120.919 119.300 0.014 0.000 3.293 326 C HA 0.588 5.048 4.460 -0.000 0.000 0.362 326 C C -0.354 174.666 174.990 0.049 0.000 1.539 326 C CA -0.932 58.117 59.018 0.052 0.000 1.201 326 C CB 1.335 29.122 27.740 0.079 0.000 1.770 326 C HN 0.671 nan 8.230 nan 0.000 0.440 327 D N 0.332 120.747 120.400 0.024 0.000 2.354 327 D HA 0.113 4.753 4.640 -0.000 0.000 0.238 327 D C 1.491 177.806 176.300 0.025 0.000 1.250 327 D CA 0.366 54.382 54.000 0.027 0.000 0.911 327 D CB 0.451 41.219 40.800 -0.054 0.000 1.163 327 D HN 0.883 nan 8.370 nan 0.000 0.456 328 H N 0.858 119.944 119.070 0.028 0.000 2.491 328 H HA -0.052 4.504 4.556 -0.000 0.000 0.290 328 H C 1.011 176.350 175.328 0.017 0.000 1.050 328 H CA 0.572 56.636 56.048 0.027 0.000 1.309 328 H CB 0.086 29.860 29.762 0.019 0.000 1.392 328 H HN 0.220 nan 8.280 nan 0.000 0.554 329 M N 0.512 119.758 119.600 -0.591 0.000 2.431 329 M HA 0.167 4.647 4.480 -0.000 0.000 0.237 329 M C 0.962 177.134 176.300 -0.214 0.000 1.130 329 M CA 0.147 55.198 55.300 -0.415 0.000 1.002 329 M CB 0.357 32.626 32.600 -0.551 0.000 1.524 329 M HN 0.176 nan 8.290 nan 0.000 0.482 330 S N -0.410 115.201 115.700 -0.149 0.000 2.589 330 S HA 0.240 4.710 4.470 -0.000 0.000 0.235 330 S C 1.732 176.276 174.600 -0.094 0.000 1.051 330 S CA -0.315 57.812 58.200 -0.121 0.000 0.978 330 S CB 0.695 63.824 63.200 -0.117 0.000 0.929 330 S HN 0.300 nan 8.310 nan 0.000 0.523 331 I N 3.319 123.887 120.570 -0.005 0.000 2.147 331 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 331 I C 2.381 178.494 176.117 -0.008 0.000 1.059 331 I CA 1.998 63.354 61.300 0.094 0.000 1.320 331 I CB -1.249 36.839 38.000 0.146 0.000 1.021 331 I HN 0.444 nan 8.210 nan 0.000 0.415 332 D N 0.753 121.134 120.400 -0.032 0.000 2.149 332 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 332 D C 1.468 177.720 176.300 -0.079 0.000 0.972 332 D CA 1.245 55.222 54.000 -0.037 0.000 0.835 332 D CB -0.550 40.234 40.800 -0.026 0.000 0.966 332 D HN 0.364 nan 8.370 nan 0.000 0.476 333 D N -0.007 120.310 120.400 -0.138 0.000 2.162 333 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 333 D C 2.065 178.245 176.300 -0.199 0.000 0.967 333 D CA 0.555 54.462 54.000 -0.155 0.000 0.840 333 D CB -0.247 40.439 40.800 -0.190 0.000 0.972 333 D HN 0.173 nan 8.370 nan 0.000 0.482 334 M N 0.640 120.025 119.600 -0.357 0.000 2.065 334 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 334 M C 2.096 177.997 176.300 -0.664 0.000 1.069 334 M CA 1.254 56.156 55.300 -0.663 0.000 1.110 334 M CB -0.376 31.561 32.600 -1.105 0.000 1.328 334 M HN -0.073 nan 8.290 nan 0.000 0.405 335 M N -0.846 118.450 119.600 -0.507 0.000 2.346 335 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 335 M C 1.641 177.793 176.300 -0.247 0.000 1.064 335 M CA 1.532 56.643 55.300 -0.314 0.000 1.083 335 M CB -0.535 32.022 32.600 -0.072 0.000 1.399 335 M HN 0.420 nan 8.290 nan 0.000 0.435 336 F N -0.698 119.069 119.950 -0.304 0.000 2.147 336 F HA -0.050 4.477 4.527 -0.000 0.000 0.291 336 F C 1.826 177.481 175.800 -0.242 0.000 1.093 336 F CA 1.631 59.505 58.000 -0.209 0.000 1.263 336 F CB -0.605 38.319 39.000 -0.126 0.000 1.036 336 F HN -0.022 nan 8.300 nan 0.000 0.481 337 V N 0.835 120.697 119.914 -0.086 0.000 2.332 337 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 337 V C 2.319 178.141 176.094 -0.454 0.000 1.055 337 V CA 1.757 63.924 62.300 -0.221 0.000 1.038 337 V CB -1.453 30.246 31.823 -0.207 0.000 0.651 337 V HN 0.490 nan 8.190 nan 0.000 0.450 338 L N 0.313 121.175 121.223 -0.601 0.000 1.948 338 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 338 L C 2.658 178.896 176.870 -1.053 0.000 1.074 338 L CA 2.096 56.431 54.840 -0.843 0.000 0.753 338 L CB -0.849 40.657 42.059 -0.922 0.000 0.888 338 L HN 0.250 nan 8.230 nan 0.000 0.432 339 Q N -0.664 118.539 119.800 -0.994 0.000 2.248 339 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 339 Q C 1.933 177.619 176.000 -0.524 0.000 0.984 339 Q CA 1.281 56.604 55.803 -0.800 0.000 0.875 339 Q CB -0.523 27.942 28.738 -0.454 0.000 0.910 339 Q HN 0.778 nan 8.270 nan 0.000 0.433 340 G N -0.151 108.357 108.800 -0.485 0.000 2.448 340 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 340 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 340 G C 1.358 176.138 174.900 -0.200 0.000 1.135 340 G CA 0.313 45.274 45.100 -0.232 0.000 0.784 340 G HN 0.146 nan 8.290 nan 0.000 0.543 341 Q N -0.363 119.237 119.800 -0.334 0.000 2.096 341 Q HA 0.032 4.372 4.340 -0.000 0.000 0.197 341 Q C 2.291 178.166 176.000 -0.207 0.000 0.964 341 Q CA 0.560 56.217 55.803 -0.244 0.000 0.838 341 Q CB -0.378 28.191 28.738 -0.282 0.000 0.906 341 Q HN 0.581 nan 8.270 nan 0.000 0.444 342 W N 0.326 121.333 121.300 -0.489 0.000 2.289 342 W HA -0.254 4.406 4.660 -0.000 0.000 0.331 342 W C 1.912 178.061 176.519 -0.617 0.000 1.283 342 W CA 1.080 57.992 57.345 -0.722 0.000 1.252 342 W CB -1.356 27.487 29.460 -1.029 0.000 1.153 342 W HN 0.232 nan 8.180 nan 0.000 0.467 343 M N -0.128 119.172 119.600 -0.500 0.000 2.082 343 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 343 M C 2.089 177.926 176.300 -0.772 0.000 1.069 343 M CA 1.861 56.613 55.300 -0.914 0.000 1.102 343 M CB -1.880 29.455 32.600 -2.108 0.000 1.336 343 M HN 0.106 nan 8.290 nan 0.000 0.404 344 R N 0.505 120.642 120.500 -0.605 0.000 2.148 344 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 344 R C 2.074 178.329 176.300 -0.075 0.000 1.103 344 R CA 1.000 57.000 56.100 -0.167 0.000 0.983 344 R CB -0.440 29.939 30.300 0.132 0.000 0.874 344 R HN 0.391 nan 8.270 nan 0.000 0.451 345 L N 0.795 121.958 121.223 -0.100 0.000 2.027 345 L HA -0.185 4.154 4.340 -0.000 0.000 0.206 345 L C 2.426 179.293 176.870 -0.004 0.000 1.074 345 L CA 1.504 56.329 54.840 -0.025 0.000 0.745 345 L CB -0.386 41.672 42.059 -0.001 0.000 0.898 345 L HN 0.383 nan 8.230 nan 0.000 0.433 346 C N -2.237 117.050 119.300 -0.020 0.000 2.546 346 C HA 0.094 4.554 4.460 -0.000 0.000 0.275 346 C C 2.101 177.103 174.990 0.019 0.000 1.393 346 C CA 0.403 59.440 59.018 0.031 0.000 1.703 346 C CB -1.905 25.888 27.740 0.088 0.000 1.710 346 C HN 0.680 nan 8.230 nan 0.000 0.581 347 T N -4.993 109.571 114.554 0.017 0.000 3.028 347 T HA 0.157 4.507 4.350 -0.000 0.000 0.262 347 T C 0.783 175.526 174.700 0.073 0.000 0.916 347 T CA 0.499 62.630 62.100 0.052 0.000 0.873 347 T CB -0.155 68.776 68.868 0.104 0.000 1.232 347 T HN 0.241 nan 8.240 nan 0.000 0.529 348 S N 1.010 116.749 115.700 0.065 0.000 3.073 348 S HA 0.677 5.147 4.470 -0.000 0.000 0.252 348 S C 0.357 174.991 174.600 0.057 0.000 0.953 348 S CA -0.283 57.963 58.200 0.076 0.000 1.105 348 S CB 0.623 63.894 63.200 0.118 0.000 1.070 348 S HN 0.834 nan 8.310 nan 0.000 0.574 349 A N 1.504 124.352 122.820 0.047 0.000 2.462 349 A HA 0.570 4.890 4.320 -0.000 0.000 0.243 349 A C 0.475 178.085 177.584 0.044 0.000 1.076 349 A CA 0.491 52.555 52.037 0.045 0.000 0.773 349 A CB 0.189 19.217 19.000 0.046 0.000 1.010 349 A HN 0.242 nan 8.150 nan 0.000 0.493 350 T N 1.550 116.129 114.554 0.042 0.000 2.918 350 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 350 T C 1.086 175.809 174.700 0.038 0.000 1.026 350 T CA -0.206 61.917 62.100 0.038 0.000 1.031 350 T CB 1.606 70.496 68.868 0.036 0.000 1.046 350 T HN 0.792 nan 8.240 nan 0.000 0.479 351 E N 1.191 121.412 120.200 0.035 0.000 2.072 351 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 351 E C 2.170 178.791 176.600 0.036 0.000 0.985 351 E CA 1.498 57.920 56.400 0.036 0.000 0.801 351 E CB 0.043 29.763 29.700 0.034 0.000 0.750 351 E HN 0.619 nan 8.360 nan 0.000 0.452 352 S N 1.272 116.991 115.700 0.032 0.000 2.369 352 S HA -0.321 4.149 4.470 -0.000 0.000 0.225 352 S C 1.777 176.398 174.600 0.034 0.000 1.043 352 S CA 1.839 60.057 58.200 0.031 0.000 1.074 352 S CB -0.778 62.438 63.200 0.026 0.000 0.962 352 S HN 0.409 nan 8.310 nan 0.000 0.433 353 E N 1.174 121.396 120.200 0.036 0.000 2.049 353 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 353 E C 2.151 178.778 176.600 0.046 0.000 1.007 353 E CA 1.534 57.959 56.400 0.041 0.000 0.809 353 E CB -0.697 29.029 29.700 0.042 0.000 0.749 353 E HN 0.353 nan 8.360 nan 0.000 0.450 354 V N 1.996 121.939 119.914 0.048 0.000 2.407 354 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 354 V C 2.425 178.550 176.094 0.052 0.000 1.055 354 V CA 1.429 63.761 62.300 0.053 0.000 1.049 354 V CB -0.561 31.294 31.823 0.054 0.000 0.662 354 V HN 0.275 nan 8.190 nan 0.000 0.455 355 L N 0.424 121.675 121.223 0.047 0.000 2.043 355 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 355 L C 2.846 179.741 176.870 0.042 0.000 1.075 355 L CA 2.427 57.294 54.840 0.045 0.000 0.752 355 L CB -0.810 41.273 42.059 0.040 0.000 0.891 355 L HN 0.460 nan 8.230 nan 0.000 0.432 356 R N 0.539 121.063 120.500 0.039 0.000 2.090 356 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 356 R C 2.064 178.389 176.300 0.041 0.000 1.110 356 R CA 1.523 57.644 56.100 0.035 0.000 0.973 356 R CB -0.726 29.594 30.300 0.033 0.000 0.869 356 R HN 0.271 nan 8.270 nan 0.000 0.440 357 G N 1.006 109.836 108.800 0.050 0.000 2.511 357 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 357 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 357 G C 1.329 176.262 174.900 0.056 0.000 1.133 357 G CA 0.311 45.446 45.100 0.058 0.000 0.792 357 G HN 0.312 nan 8.290 nan 0.000 0.539 358 K N 0.591 121.023 120.400 0.055 0.000 1.965 358 K HA -0.101 4.219 4.320 -0.000 0.000 0.214 358 K C 2.477 179.108 176.600 0.051 0.000 1.046 358 K CA 1.459 57.782 56.287 0.060 0.000 0.944 358 K CB -0.129 32.409 32.500 0.063 0.000 0.726 358 K HN 0.084 nan 8.250 nan 0.000 0.441 359 N N 0.868 119.591 118.700 0.039 0.000 2.037 359 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 359 N C 1.612 177.124 175.510 0.003 0.000 1.034 359 N CA 1.069 54.127 53.050 0.013 0.000 0.861 359 N CB -0.558 37.930 38.487 0.001 0.000 1.039 359 N HN 0.081 nan 8.380 nan 0.000 0.427 360 L N 1.067 122.301 121.223 0.018 0.000 2.013 360 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 360 L C 2.273 179.155 176.870 0.020 0.000 1.073 360 L CA 1.230 56.084 54.840 0.023 0.000 0.753 360 L CB -1.416 40.672 42.059 0.048 0.000 0.890 360 L HN 0.217 nan 8.230 nan 0.000 0.432 361 L N -0.312 120.927 121.223 0.026 0.000 2.042 361 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 361 L C 2.692 179.562 176.870 -0.000 0.000 1.076 361 L CA 1.578 56.425 54.840 0.011 0.000 0.749 361 L CB -0.569 41.501 42.059 0.018 0.000 0.893 361 L HN 0.210 nan 8.230 nan 0.000 0.432 362 R N -0.237 120.276 120.500 0.022 0.000 2.115 362 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 362 R C 2.177 178.483 176.300 0.010 0.000 1.133 362 R CA 1.859 57.984 56.100 0.042 0.000 0.935 362 R CB -0.969 29.336 30.300 0.007 0.000 0.853 362 R HN 0.534 nan 8.270 nan 0.000 0.433 363 N N 0.385 119.069 118.700 -0.027 0.000 2.104 363 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 363 N C 1.743 177.255 175.510 0.003 0.000 1.024 363 N CA 1.507 54.542 53.050 -0.025 0.000 0.853 363 N CB -0.182 38.285 38.487 -0.033 0.000 1.008 363 N HN 0.277 nan 8.380 nan 0.000 0.424 364 A N 0.879 123.700 122.820 0.001 0.000 1.930 364 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 364 A C 2.131 179.720 177.584 0.008 0.000 1.175 364 A CA 0.846 52.884 52.037 0.002 0.000 0.627 364 A CB -0.443 18.549 19.000 -0.014 0.000 0.815 364 A HN 0.257 nan 8.150 nan 0.000 0.443 365 L N -1.009 120.202 121.223 -0.021 0.000 2.492 365 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 365 L C 1.906 178.792 176.870 0.026 0.000 1.132 365 L CA 0.980 55.793 54.840 -0.045 0.000 0.850 365 L CB 0.121 42.066 42.059 -0.190 0.000 0.966 365 L HN 0.085 nan 8.230 nan 0.000 0.454 366 V N -1.737 118.210 119.914 0.055 0.000 2.374 366 V HA -0.096 4.024 4.120 -0.000 0.000 0.241 366 V C 2.468 178.604 176.094 0.069 0.000 1.034 366 V CA 1.482 63.832 62.300 0.084 0.000 1.037 366 V CB 0.435 32.320 31.823 0.104 0.000 0.682 366 V HN 0.502 nan 8.190 nan 0.000 0.463 367 S N -0.879 114.855 115.700 0.056 0.000 2.400 367 S HA -0.285 4.185 4.470 -0.000 0.000 0.232 367 S C 2.020 176.662 174.600 0.070 0.000 1.025 367 S CA 2.050 60.280 58.200 0.049 0.000 0.993 367 S CB -0.405 62.817 63.200 0.035 0.000 0.808 367 S HN 0.800 nan 8.310 nan 0.000 0.478 368 H N 1.090 120.159 119.070 -0.002 0.000 2.387 368 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 368 H C 1.412 176.745 175.328 0.009 0.000 1.099 368 H CA 1.674 57.722 56.048 0.000 0.000 1.315 368 H CB -0.390 29.369 29.762 -0.005 0.000 1.380 368 H HN 0.366 nan 8.280 nan 0.000 0.513 369 L N 0.659 121.865 121.223 -0.028 0.000 2.711 369 L HA -0.005 4.335 4.340 -0.000 0.000 0.242 369 L C 0.400 177.227 176.870 -0.072 0.000 1.153 369 L CA 0.221 55.016 54.840 -0.075 0.000 0.898 369 L CB -0.268 41.801 42.059 0.017 0.000 1.044 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 D N 1.464 121.821 120.400 -0.071 0.000 2.348 370 D HA 0.416 5.056 4.640 -0.000 0.000 0.253 370 D C 0.577 176.835 176.300 -0.070 0.000 1.161 370 D CA 1.044 55.015 54.000 -0.047 0.000 0.876 370 D CB 1.276 42.058 40.800 -0.029 0.000 1.160 370 D HN 0.248 nan 8.370 nan 0.000 0.459 371 G N 2.133 110.905 108.800 -0.045 0.000 2.570 371 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 371 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 371 G C 0.772 175.649 174.900 -0.038 0.000 1.257 371 G CA -0.250 44.828 45.100 -0.038 0.000 0.846 371 G HN 0.361 nan 8.290 nan 0.000 0.627 372 T N 0.456 115.002 114.554 -0.013 0.000 2.851 372 T HA -0.012 4.338 4.350 -0.000 0.000 0.262 372 T C 2.742 177.436 174.700 -0.009 0.000 1.043 372 T CA 2.519 64.617 62.100 -0.003 0.000 1.140 372 T CB -0.324 68.560 68.868 0.026 0.000 0.872 372 T HN 0.714 nan 8.240 nan 0.000 0.446 373 T N 2.417 116.973 114.554 0.003 0.000 2.777 373 T HA -0.035 4.314 4.350 -0.000 0.000 0.266 373 T C -0.679 173.986 174.700 -0.060 0.000 1.040 373 T CA 0.879 62.977 62.100 -0.003 0.000 1.141 373 T CB -1.154 67.749 68.868 0.059 0.000 0.868 373 T HN 0.363 nan 8.240 nan 0.000 0.444 374 P HA -0.074 nan 4.420 nan 0.000 0.215 374 P C 1.956 179.184 177.300 -0.119 0.000 1.157 374 P CA 1.068 64.058 63.100 -0.183 0.000 0.868 374 P CB -0.555 30.881 31.700 -0.440 0.000 0.788 375 V N -2.141 117.707 119.914 -0.110 0.000 2.407 375 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 375 V C 2.525 178.537 176.094 -0.137 0.000 1.055 375 V CA 1.776 64.020 62.300 -0.093 0.000 1.049 375 V CB -2.170 29.613 31.823 -0.068 0.000 0.662 375 V HN 0.168 nan 8.190 nan 0.000 0.455 376 C N 0.712 119.923 119.300 -0.148 0.000 2.396 376 C HA -0.253 4.207 4.460 -0.000 0.000 0.281 376 C C 2.786 177.454 174.990 -0.537 0.000 1.208 376 C CA 2.186 61.031 59.018 -0.288 0.000 1.754 376 C CB -1.004 26.629 27.740 -0.178 0.000 2.044 376 C HN 0.814 nan 8.230 nan 0.000 0.449 377 E N -0.017 119.993 120.200 -0.316 0.000 2.095 377 E HA -0.364 3.986 4.350 -0.000 0.000 0.212 377 E C 1.822 178.289 176.600 -0.222 0.000 1.044 377 E CA 2.358 58.707 56.400 -0.085 0.000 0.857 377 E CB -0.470 29.454 29.700 0.373 0.000 0.764 377 E HN 0.707 nan 8.360 nan 0.000 0.462 378 D N -0.236 120.114 120.400 -0.083 0.000 2.133 378 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 378 D C 1.863 178.047 176.300 -0.195 0.000 1.001 378 D CA 1.279 55.251 54.000 -0.047 0.000 0.844 378 D CB -0.159 40.645 40.800 0.008 0.000 0.944 378 D HN 0.172 nan 8.370 nan 0.000 0.447 379 I N 0.864 121.255 120.570 -0.298 0.000 2.142 379 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 379 I C 2.592 178.431 176.117 -0.463 0.000 1.078 379 I CA 1.400 62.500 61.300 -0.334 0.000 1.343 379 I CB -1.494 36.326 38.000 -0.301 0.000 1.046 379 I HN 0.104 nan 8.210 nan 0.000 0.405 380 G N 0.010 108.291 108.800 -0.866 0.000 2.552 380 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 380 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 380 G C 1.897 176.432 174.900 -0.608 0.000 1.240 380 G CA 0.961 45.429 45.100 -1.053 0.000 0.796 380 G HN 0.283 nan 8.290 nan 0.000 0.568 381 R N -0.015 120.153 120.500 -0.553 0.000 2.096 381 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 381 R C 2.748 178.970 176.300 -0.131 0.000 1.139 381 R CA 1.830 57.868 56.100 -0.102 0.000 0.952 381 R CB -0.665 29.745 30.300 0.182 0.000 0.854 381 R HN 0.328 nan 8.270 nan 0.000 0.436 382 S N 0.310 115.943 115.700 -0.112 0.000 2.423 382 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 382 S C 1.657 176.205 174.600 -0.086 0.000 1.028 382 S CA 1.224 59.353 58.200 -0.119 0.000 1.000 382 S CB -0.103 62.880 63.200 -0.362 0.000 0.797 382 S HN 0.341 nan 8.310 nan 0.000 0.487 383 L N -0.012 121.133 121.223 -0.130 0.000 2.446 383 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 383 L C 1.544 178.376 176.870 -0.065 0.000 1.116 383 L CA 0.409 55.193 54.840 -0.093 0.000 0.844 383 L CB -0.510 41.487 42.059 -0.103 0.000 0.970 383 L HN 0.295 nan 8.230 nan 0.000 0.457 384 L N -1.585 119.577 121.223 -0.102 0.000 2.298 384 L HA 0.122 4.462 4.340 -0.000 0.000 0.209 384 L C 2.276 179.095 176.870 -0.084 0.000 1.084 384 L CA 0.736 55.536 54.840 -0.067 0.000 0.816 384 L CB -1.246 40.763 42.059 -0.084 0.000 0.967 384 L HN -0.057 nan 8.230 nan 0.000 0.460 385 T N -0.273 114.157 114.554 -0.206 0.000 2.508 385 T HA -0.135 4.215 4.350 -0.000 0.000 0.249 385 T C 1.169 175.801 174.700 -0.113 0.000 1.173 385 T CA 1.674 63.457 62.100 -0.528 0.000 1.275 385 T CB -0.436 67.943 68.868 -0.814 0.000 0.883 385 T HN 0.228 nan 8.240 nan 0.000 0.394 386 Y N 1.948 122.158 120.300 -0.150 0.000 2.471 386 Y HA 0.478 5.027 4.550 -0.000 0.000 0.321 386 Y C 1.557 177.442 175.900 -0.026 0.000 1.195 386 Y CA -0.896 57.202 58.100 -0.005 0.000 1.272 386 Y CB -1.690 36.808 38.460 0.063 0.000 1.097 386 Y HN 0.568 nan 8.280 nan 0.000 0.507 387 G N 1.688 110.554 108.800 0.110 0.000 2.601 387 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.252 387 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.252 387 G C 1.135 176.028 174.900 -0.011 0.000 1.294 387 G CA 0.207 45.329 45.100 0.037 0.000 0.912 387 G HN 0.564 nan 8.290 nan 0.000 0.574 388 R N 1.076 121.556 120.500 -0.034 0.000 2.280 388 R HA 0.043 4.383 4.340 -0.000 0.000 0.207 388 R C 1.249 177.486 176.300 -0.106 0.000 1.043 388 R CA 0.886 56.944 56.100 -0.070 0.000 1.006 388 R CB -0.167 30.098 30.300 -0.058 0.000 0.885 388 R HN 0.652 nan 8.270 nan 0.000 0.467 389 R N 0.838 121.276 120.500 -0.104 0.000 2.756 389 R HA 0.059 4.399 4.340 -0.000 0.000 0.264 389 R C 0.079 176.241 176.300 -0.230 0.000 1.026 389 R CA -0.047 55.960 56.100 -0.154 0.000 1.121 389 R CB 0.402 30.620 30.300 -0.136 0.000 0.999 389 R HN 0.128 nan 8.270 nan 0.000 0.449 390 I N 3.234 123.669 120.570 -0.227 0.000 2.859 390 I HA 0.167 4.337 4.170 -0.000 0.000 0.296 390 I C -1.767 174.182 176.117 -0.281 0.000 1.300 390 I CA -2.383 58.782 61.300 -0.226 0.000 1.020 390 I CB 0.483 38.392 38.000 -0.152 0.000 1.823 390 I HN 0.320 nan 8.210 nan 0.000 0.599 391 P HA -0.164 nan 4.420 nan 0.000 0.229 391 P C 1.797 178.379 177.300 -1.197 0.000 1.147 391 P CA 0.528 63.102 63.100 -0.877 0.000 0.766 391 P CB 0.281 31.188 31.700 -1.321 0.000 0.775 392 L N 0.188 121.161 121.223 -0.417 0.000 2.043 392 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 392 L C 2.146 179.107 176.870 0.152 0.000 1.075 392 L CA 2.452 57.400 54.840 0.180 0.000 0.752 392 L CB -1.259 40.962 42.059 0.270 0.000 0.891 392 L HN 0.018 nan 8.230 nan 0.000 0.432 393 A N -1.612 121.164 122.820 -0.073 0.000 1.975 393 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 393 A C 2.222 179.759 177.584 -0.078 0.000 1.170 393 A CA 0.994 53.004 52.037 -0.044 0.000 0.656 393 A CB -0.506 18.453 19.000 -0.068 0.000 0.821 393 A HN 0.551 nan 8.150 nan 0.000 0.449 394 E N -0.673 119.401 120.200 -0.210 0.000 2.058 394 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 394 E C 1.577 178.136 176.600 -0.069 0.000 0.997 394 E CA 1.385 57.665 56.400 -0.199 0.000 0.801 394 E CB -0.233 29.241 29.700 -0.376 0.000 0.746 394 E HN 0.786 nan 8.360 nan 0.000 0.450 395 W N 1.207 122.532 121.300 0.041 0.000 2.287 395 W HA -0.330 4.329 4.660 -0.000 0.000 0.341 395 W C 2.448 179.009 176.519 0.070 0.000 1.361 395 W CA 0.940 58.327 57.345 0.069 0.000 1.241 395 W CB -0.675 28.835 29.460 0.083 0.000 1.120 395 W HN 0.142 nan 8.180 nan 0.000 0.468 396 E N 0.344 120.753 120.200 0.347 0.000 2.169 396 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 396 E C 2.155 178.850 176.600 0.157 0.000 1.016 396 E CA 1.882 58.422 56.400 0.234 0.000 0.817 396 E CB -0.590 29.214 29.700 0.173 0.000 0.736 396 E HN 0.217 nan 8.360 nan 0.000 0.462 397 S N -0.226 115.536 115.700 0.104 0.000 2.343 397 S HA -0.134 4.336 4.470 -0.000 0.000 0.219 397 S C 1.946 176.602 174.600 0.093 0.000 1.033 397 S CA 1.160 59.401 58.200 0.068 0.000 1.014 397 S CB -0.019 63.193 63.200 0.020 0.000 0.915 397 S HN 0.263 nan 8.310 nan 0.000 0.435 398 R N 0.660 121.229 120.500 0.116 0.000 2.080 398 R HA -0.065 4.275 4.340 -0.000 0.000 0.236 398 R C 2.354 178.753 176.300 0.164 0.000 1.137 398 R CA 1.817 58.003 56.100 0.143 0.000 0.943 398 R CB -0.926 29.494 30.300 0.200 0.000 0.846 398 R HN 0.470 nan 8.270 nan 0.000 0.431 399 I N 1.007 121.702 120.570 0.208 0.000 2.185 399 I HA -0.302 3.867 4.170 -0.000 0.000 0.246 399 I C 2.540 178.737 176.117 0.134 0.000 1.088 399 I CA 1.577 62.982 61.300 0.175 0.000 1.347 399 I CB -0.574 37.540 38.000 0.191 0.000 1.041 399 I HN 0.241 nan 8.210 nan 0.000 0.415 400 A N -0.085 122.812 122.820 0.127 0.000 2.119 400 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 400 A C 1.980 179.613 177.584 0.083 0.000 1.153 400 A CA 1.008 53.106 52.037 0.102 0.000 0.692 400 A CB -0.300 18.756 19.000 0.093 0.000 0.799 400 A HN 0.318 nan 8.150 nan 0.000 0.458 401 E N 0.127 120.378 120.200 0.084 0.000 2.516 401 E HA 0.002 4.351 4.350 -0.000 0.000 0.199 401 E C 0.052 176.694 176.600 0.070 0.000 1.069 401 E CA 0.215 56.657 56.400 0.071 0.000 0.876 401 E CB -0.234 29.508 29.700 0.070 0.000 0.843 401 E HN 0.350 nan 8.360 nan 0.000 0.530 402 V N 3.207 123.167 119.914 0.077 0.000 2.326 402 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 402 V C 0.343 176.474 176.094 0.062 0.000 1.114 402 V CA -0.637 61.707 62.300 0.072 0.000 1.028 402 V CB 0.052 31.922 31.823 0.079 0.000 1.170 402 V HN -0.025 nan 8.190 nan 0.000 0.494 403 D N 4.213 124.646 120.400 0.055 0.000 2.304 403 D HA 0.351 4.991 4.640 -0.000 0.000 0.247 403 D C 1.223 177.553 176.300 0.049 0.000 1.089 403 D CA 0.180 54.209 54.000 0.048 0.000 0.910 403 D CB 2.137 42.963 40.800 0.042 0.000 1.199 403 D HN 0.386 nan 8.370 nan 0.000 0.426 404 A N 4.515 127.363 122.820 0.046 0.000 1.986 404 A HA -0.229 4.090 4.320 -0.000 0.000 0.220 404 A C 2.172 179.784 177.584 0.046 0.000 1.171 404 A CA 1.434 53.500 52.037 0.047 0.000 0.640 404 A CB -0.391 18.635 19.000 0.043 0.000 0.811 404 A HN 0.736 nan 8.150 nan 0.000 0.451 405 R N -0.792 119.733 120.500 0.041 0.000 2.091 405 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 405 R C 2.050 178.376 176.300 0.044 0.000 1.136 405 R CA 1.562 57.685 56.100 0.038 0.000 0.959 405 R CB -0.567 29.752 30.300 0.031 0.000 0.856 405 R HN 0.440 nan 8.270 nan 0.000 0.437 406 V N 0.107 120.050 119.914 0.050 0.000 2.287 406 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 406 V C 2.254 178.388 176.094 0.067 0.000 1.053 406 V CA 1.693 64.028 62.300 0.059 0.000 1.027 406 V CB -0.438 31.423 31.823 0.064 0.000 0.646 406 V HN 0.172 nan 8.190 nan 0.000 0.447 407 V N 0.330 120.284 119.914 0.066 0.000 2.490 407 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 407 V C 2.675 178.815 176.094 0.077 0.000 1.061 407 V CA 2.499 64.843 62.300 0.073 0.000 1.064 407 V CB -0.579 31.286 31.823 0.070 0.000 0.670 407 V HN 0.631 nan 8.190 nan 0.000 0.461 408 R N 0.304 120.842 120.500 0.064 0.000 2.062 408 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 408 R C 2.099 178.433 176.300 0.055 0.000 1.125 408 R CA 1.788 57.924 56.100 0.059 0.000 0.966 408 R CB -0.386 29.941 30.300 0.044 0.000 0.861 408 R HN 0.614 nan 8.270 nan 0.000 0.433 409 E N 0.690 120.915 120.200 0.043 0.000 2.110 409 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 409 E C 2.069 178.701 176.600 0.054 0.000 0.988 409 E CA 1.486 57.904 56.400 0.031 0.000 0.804 409 E CB -0.096 29.617 29.700 0.021 0.000 0.745 409 E HN 0.168 nan 8.360 nan 0.000 0.458 410 V N 1.106 121.074 119.914 0.089 0.000 2.343 410 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 410 V C 2.495 178.710 176.094 0.202 0.000 1.051 410 V CA 1.494 63.882 62.300 0.146 0.000 1.036 410 V CB -0.547 31.360 31.823 0.140 0.000 0.654 410 V HN 0.488 nan 8.190 nan 0.000 0.451 411 C N 0.382 119.780 119.300 0.164 0.000 2.413 411 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 411 C C 3.091 178.226 174.990 0.242 0.000 1.248 411 C CA 1.687 60.838 59.018 0.223 0.000 1.742 411 C CB -1.063 26.798 27.740 0.202 0.000 2.017 411 C HN 0.660 nan 8.230 nan 0.000 0.481 412 S N 0.194 115.981 115.700 0.144 0.000 2.481 412 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 412 S C 1.705 176.318 174.600 0.022 0.000 0.996 412 S CA 0.780 59.050 58.200 0.117 0.000 0.942 412 S CB -0.201 63.008 63.200 0.015 0.000 0.768 412 S HN 0.672 nan 8.310 nan 0.000 0.520 413 K N 0.599 120.935 120.400 -0.107 0.000 2.062 413 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 413 K C 1.562 177.876 176.600 -0.476 0.000 1.051 413 K CA 1.275 57.330 56.287 -0.388 0.000 0.941 413 K CB -0.294 31.725 32.500 -0.801 0.000 0.719 413 K HN 0.464 nan 8.250 nan 0.000 0.440 414 Y N -0.792 119.383 120.300 -0.207 0.000 2.314 414 Y HA -0.020 4.529 4.550 -0.000 0.000 0.294 414 Y C 1.999 177.678 175.900 -0.367 0.000 1.119 414 Y CA 0.616 58.501 58.100 -0.359 0.000 1.179 414 Y CB -0.169 37.963 38.460 -0.546 0.000 1.025 414 Y HN -0.092 nan 8.280 nan 0.000 0.541 415 F N -1.987 117.932 119.950 -0.051 0.000 2.202 415 F HA 0.074 4.601 4.527 -0.000 0.000 0.279 415 F C 0.653 176.406 175.800 -0.079 0.000 1.077 415 F CA -0.649 57.247 58.000 -0.174 0.000 1.193 415 F CB -1.193 37.649 39.000 -0.263 0.000 1.090 415 F HN -0.220 nan 8.300 nan 0.000 0.516 416 Y N 2.998 123.358 120.300 0.100 0.000 2.865 416 Y HA -0.109 4.441 4.550 -0.000 0.000 0.338 416 Y C 0.903 176.817 175.900 0.022 0.000 1.269 416 Y CA 0.086 58.208 58.100 0.037 0.000 1.585 416 Y CB -0.575 37.890 38.460 0.009 0.000 1.224 416 Y HN 0.215 nan 8.280 nan 0.000 0.554 417 D N 3.118 123.530 120.400 0.020 0.000 2.706 417 D HA -0.236 4.404 4.640 -0.000 0.000 0.230 417 D C -0.885 175.449 176.300 0.057 0.000 1.184 417 D CA 0.775 54.813 54.000 0.063 0.000 0.628 417 D CB -0.324 40.573 40.800 0.161 0.000 1.019 417 D HN 0.509 nan 8.370 nan 0.000 0.415 418 Q N -0.483 119.339 119.800 0.036 0.000 2.306 418 Q HA 0.388 4.727 4.340 -0.000 0.000 0.265 418 Q C -0.034 175.999 176.000 0.055 0.000 1.022 418 Q CA -0.475 55.341 55.803 0.022 0.000 0.853 418 Q CB 1.849 30.576 28.738 -0.018 0.000 1.327 418 Q HN 0.252 nan 8.270 nan 0.000 0.449 419 C N 3.704 123.052 119.300 0.079 0.000 2.464 419 C HA 0.344 4.804 4.460 -0.000 0.000 0.370 419 C C -1.809 173.280 174.990 0.165 0.000 1.267 419 C CA -1.171 57.946 59.018 0.164 0.000 1.781 419 C CB -0.733 27.135 27.740 0.215 0.000 2.431 419 C HN 0.513 nan 8.230 nan 0.000 0.556 420 P HA 0.258 nan 4.420 nan 0.000 0.270 420 P C -0.522 176.896 177.300 0.197 0.000 1.223 420 P CA 0.337 63.512 63.100 0.126 0.000 0.785 420 P CB 0.527 32.282 31.700 0.092 0.000 0.923 421 A N 2.173 125.076 122.820 0.138 0.000 2.271 421 A HA 0.571 4.891 4.320 -0.000 0.000 0.317 421 A C -0.737 176.921 177.584 0.124 0.000 1.245 421 A CA -0.435 51.668 52.037 0.109 0.000 0.857 421 A CB 0.392 19.380 19.000 -0.022 0.000 1.175 421 A HN 0.326 nan 8.150 nan 0.000 0.512 422 V N 1.239 121.242 119.914 0.148 0.000 2.680 422 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 422 V C 0.166 176.328 176.094 0.112 0.000 1.052 422 V CA -0.098 62.282 62.300 0.132 0.000 0.908 422 V CB 1.737 33.645 31.823 0.141 0.000 1.001 422 V HN 1.396 nan 8.190 nan 0.000 0.431 423 A N 2.560 125.436 122.820 0.092 0.000 2.517 423 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 423 A C -0.340 177.315 177.584 0.118 0.000 1.050 423 A CA 0.049 52.166 52.037 0.134 0.000 0.694 423 A CB 1.971 21.079 19.000 0.180 0.000 1.277 423 A HN 1.315 nan 8.150 nan 0.000 0.400 424 G N -0.431 108.480 108.800 0.184 0.000 2.694 424 G HA2 0.706 4.666 3.960 -0.000 0.000 0.290 424 G HA3 0.706 4.666 3.960 -0.000 0.000 0.290 424 G C -1.860 173.220 174.900 0.299 0.000 1.386 424 G CA -0.592 44.611 45.100 0.172 0.000 0.872 424 G HN 1.181 nan 8.290 nan 0.000 0.475 425 F N 1.006 121.007 119.950 0.085 0.000 2.579 425 F HA 0.597 5.124 4.527 -0.000 0.000 0.325 425 F C 0.687 176.488 175.800 0.003 0.000 1.162 425 F CA -0.416 57.607 58.000 0.038 0.000 0.946 425 F CB 1.483 40.468 39.000 -0.024 0.000 1.211 425 F HN 0.854 nan 8.300 nan 0.000 0.447 426 G N 5.082 113.706 108.800 -0.294 0.000 2.707 426 G HA2 0.163 4.123 3.960 -0.000 0.000 0.231 426 G HA3 0.163 4.123 3.960 -0.000 0.000 0.231 426 G C -2.762 172.126 174.900 -0.018 0.000 1.246 426 G CA -0.902 44.111 45.100 -0.145 0.000 0.852 426 G HN 0.450 nan 8.290 nan 0.000 0.584 427 P HA 0.209 nan 4.420 nan 0.000 0.279 427 P C 0.322 177.657 177.300 0.058 0.000 1.318 427 P CA -0.116 62.997 63.100 0.022 0.000 0.819 427 P CB 0.495 32.230 31.700 0.057 0.000 0.927 428 I N 2.070 122.657 120.570 0.030 0.000 3.860 428 I HA -0.020 4.150 4.170 -0.000 0.000 0.319 428 I C 2.170 178.321 176.117 0.056 0.000 1.279 428 I CA 0.265 61.599 61.300 0.056 0.000 1.220 428 I CB -0.397 37.633 38.000 0.050 0.000 1.027 428 I HN 0.275 nan 8.210 nan 0.000 0.428 429 E N 1.858 122.084 120.200 0.044 0.000 2.271 429 E HA -0.392 3.957 4.350 -0.000 0.000 0.209 429 E C 2.030 178.662 176.600 0.053 0.000 1.046 429 E CA 2.094 58.520 56.400 0.043 0.000 0.840 429 E CB -0.077 29.645 29.700 0.037 0.000 0.738 429 E HN 0.655 nan 8.360 nan 0.000 0.470 430 Q N -0.175 119.664 119.800 0.065 0.000 2.408 430 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 430 Q C 0.338 176.371 176.000 0.055 0.000 0.919 430 Q CA -0.248 55.586 55.803 0.052 0.000 0.932 430 Q CB 0.152 28.916 28.738 0.042 0.000 1.058 430 Q HN 0.363 nan 8.270 nan 0.000 0.517 431 L N 3.530 124.796 121.223 0.072 0.000 2.660 431 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 431 L C -2.042 174.865 176.870 0.063 0.000 1.194 431 L CA -1.003 53.886 54.840 0.082 0.000 0.945 431 L CB 0.248 42.359 42.059 0.086 0.000 1.212 431 L HN 0.102 nan 8.230 nan 0.000 0.490 432 P HA -0.144 nan 4.420 nan 0.000 0.274 432 P C -1.047 176.274 177.300 0.035 0.000 1.209 432 P CA 0.160 63.278 63.100 0.030 0.000 0.790 432 P CB 0.356 32.059 31.700 0.005 0.000 0.834 433 D N -0.912 119.506 120.400 0.029 0.000 2.312 433 D HA 0.069 4.709 4.640 -0.000 0.000 0.248 433 D C 0.876 177.210 176.300 0.057 0.000 1.086 433 D CA -0.324 53.712 54.000 0.060 0.000 0.948 433 D CB 0.351 41.185 40.800 0.056 0.000 1.162 433 D HN 0.374 nan 8.370 nan 0.000 0.446 434 Y N 2.153 122.467 120.300 0.025 0.000 2.200 434 Y HA -0.154 4.395 4.550 -0.000 0.000 0.290 434 Y C 1.700 177.615 175.900 0.024 0.000 1.137 434 Y CA 1.548 59.665 58.100 0.027 0.000 1.163 434 Y CB -0.098 38.376 38.460 0.024 0.000 0.988 434 Y HN 0.444 nan 8.280 nan 0.000 0.518 435 N N 0.220 119.041 118.700 0.201 0.000 2.272 435 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 435 N C 1.708 177.214 175.510 -0.007 0.000 1.014 435 N CA 1.110 54.235 53.050 0.125 0.000 0.870 435 N CB -0.140 38.418 38.487 0.117 0.000 0.975 435 N HN 0.386 nan 8.380 nan 0.000 0.433 436 R N 0.926 121.396 120.500 -0.049 0.000 2.075 436 R HA 0.121 4.461 4.340 -0.000 0.000 0.226 436 R C 2.363 178.561 176.300 -0.170 0.000 1.114 436 R CA 0.288 56.326 56.100 -0.104 0.000 0.972 436 R CB -0.810 29.449 30.300 -0.068 0.000 0.869 436 R HN 0.320 nan 8.270 nan 0.000 0.437 437 I N 0.693 121.140 120.570 -0.205 0.000 2.163 437 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 437 I C 2.673 178.642 176.117 -0.248 0.000 1.085 437 I CA 1.420 62.573 61.300 -0.245 0.000 1.347 437 I CB -0.319 37.472 38.000 -0.348 0.000 1.044 437 I HN 0.050 nan 8.210 nan 0.000 0.408 438 R N 1.483 121.803 120.500 -0.299 0.000 2.070 438 R HA -0.105 4.235 4.340 -0.000 0.000 0.233 438 R C 2.176 178.461 176.300 -0.024 0.000 1.137 438 R CA 2.081 58.096 56.100 -0.143 0.000 0.945 438 R CB -0.576 29.713 30.300 -0.018 0.000 0.845 438 R HN 0.230 nan 8.270 nan 0.000 0.430 439 S N -0.546 115.139 115.700 -0.024 0.000 2.603 439 S HA 0.037 4.507 4.470 -0.000 0.000 0.229 439 S C 1.594 175.923 174.600 -0.452 0.000 0.972 439 S CA 0.682 58.868 58.200 -0.023 0.000 0.935 439 S CB 0.149 63.355 63.200 0.010 0.000 0.769 439 S HN 0.631 nan 8.310 nan 0.000 0.536 440 G N 1.061 109.677 108.800 -0.305 0.000 2.712 440 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 440 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 440 G C 1.044 175.783 174.900 -0.268 0.000 1.142 440 G CA 0.112 45.024 45.100 -0.313 0.000 0.789 440 G HN 0.365 nan 8.290 nan 0.000 0.535 441 M N 0.420 119.896 119.600 -0.207 0.000 2.618 441 M HA 0.319 4.798 4.480 -0.000 0.000 0.240 441 M C 0.163 176.207 176.300 -0.427 0.000 1.123 441 M CA -0.682 54.488 55.300 -0.216 0.000 1.060 441 M CB -1.282 31.274 32.600 -0.073 0.000 1.535 441 M HN 0.355 nan 8.290 nan 0.000 0.507 442 F N -3.301 116.377 119.950 -0.452 0.000 2.706 442 F HA 0.695 5.222 4.527 -0.000 0.000 0.328 442 F C -1.571 174.247 175.800 0.030 0.000 1.123 442 F CA -1.544 56.141 58.000 -0.525 0.000 0.978 442 F CB 0.879 39.738 39.000 -0.235 0.000 1.404 442 F HN -0.123 nan 8.300 nan 0.000 0.497 443 W N 3.355 124.729 121.300 0.123 0.000 2.291 443 W HA 0.445 5.105 4.660 -0.000 0.000 0.288 443 W C -0.023 176.590 176.519 0.157 0.000 0.976 443 W CA -1.127 56.238 57.345 0.033 0.000 1.744 443 W CB 1.414 30.919 29.460 0.074 0.000 1.815 443 W HN 0.625 nan 8.180 nan 0.000 0.396 444 L N 1.737 123.119 121.223 0.264 0.000 2.298 444 L HA 0.369 4.709 4.340 -0.000 0.000 0.209 444 L C 0.845 177.751 176.870 0.061 0.000 1.084 444 L CA 1.691 56.674 54.840 0.239 0.000 0.816 444 L CB -0.106 42.174 42.059 0.369 0.000 0.967 444 L HN 0.168 nan 8.230 nan 0.000 0.460 445 R N -3.234 117.237 120.500 -0.047 0.000 2.829 445 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 445 R C -1.611 174.699 176.300 0.018 0.000 1.006 445 R CA -0.587 55.465 56.100 -0.080 0.000 0.844 445 R CB 1.022 31.345 30.300 0.039 0.000 1.309 445 R HN -0.162 nan 8.270 nan 0.000 0.494 446 F N 0.000 119.764 119.950 -0.310 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 57.911 58.000 -0.149 0.000 1.383 446 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574