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 1ntz_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 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.108 62.100 0.014 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 A N 2.559 125.389 122.820 0.016 0.000 2.466 2 A HA 0.637 4.957 4.320 -0.000 0.000 0.238 2 A C 1.044 178.645 177.584 0.030 0.000 1.074 2 A CA 0.202 52.248 52.037 0.016 0.000 0.774 2 A CB -0.050 18.955 19.000 0.008 0.000 1.015 2 A HN 1.082 nan 8.150 nan 0.000 0.498 3 T N -0.863 113.709 114.554 0.030 0.000 2.847 3 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 3 T C 0.935 175.683 174.700 0.080 0.000 0.984 3 T CA 0.430 62.566 62.100 0.061 0.000 0.988 3 T CB 0.282 69.184 68.868 0.057 0.000 1.040 3 T HN 0.763 nan 8.240 nan 0.000 0.528 4 Y N 1.650 121.957 120.300 0.012 0.000 2.097 4 Y HA -0.021 4.529 4.550 -0.000 0.000 0.282 4 Y C 2.647 178.558 175.900 0.017 0.000 1.152 4 Y CA 2.136 60.245 58.100 0.015 0.000 1.136 4 Y CB -1.182 37.288 38.460 0.017 0.000 0.975 4 Y HN 0.788 nan 8.280 nan 0.000 0.498 5 A N 0.607 123.313 122.820 -0.190 0.000 1.892 5 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 5 A C 2.164 179.619 177.584 -0.216 0.000 1.188 5 A CA 2.257 54.128 52.037 -0.278 0.000 0.631 5 A CB -0.954 18.021 19.000 -0.041 0.000 0.822 5 A HN 0.731 nan 8.150 nan 0.000 0.447 6 Q N -1.019 118.715 119.800 -0.109 0.000 2.124 6 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 6 Q C 2.380 178.324 176.000 -0.094 0.000 0.977 6 Q CA 1.198 56.954 55.803 -0.079 0.000 0.850 6 Q CB -0.354 28.363 28.738 -0.035 0.000 0.901 6 Q HN 0.712 nan 8.270 nan 0.000 0.429 7 A N 0.774 123.527 122.820 -0.111 0.000 1.969 7 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 7 A C 2.004 179.520 177.584 -0.114 0.000 1.169 7 A CA 0.836 52.822 52.037 -0.085 0.000 0.635 7 A CB -0.503 18.472 19.000 -0.042 0.000 0.810 7 A HN 0.279 nan 8.150 nan 0.000 0.445 8 L N -1.068 120.030 121.223 -0.209 0.000 2.131 8 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 8 L C 2.757 179.564 176.870 -0.105 0.000 1.092 8 L CA 1.410 56.144 54.840 -0.177 0.000 0.759 8 L CB -0.511 41.387 42.059 -0.269 0.000 0.903 8 L HN 0.498 nan 8.230 nan 0.000 0.435 9 Q N -0.610 119.129 119.800 -0.101 0.000 2.230 9 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 9 Q C 2.389 178.358 176.000 -0.051 0.000 0.963 9 Q CA 1.500 57.261 55.803 -0.069 0.000 0.866 9 Q CB 0.045 28.745 28.738 -0.063 0.000 0.931 9 Q HN 0.550 nan 8.270 nan 0.000 0.452 10 S N -0.471 115.200 115.700 -0.048 0.000 2.453 10 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 10 S C 0.900 175.485 174.600 -0.025 0.000 1.005 10 S CA -0.116 58.065 58.200 -0.032 0.000 0.949 10 S CB -0.165 63.020 63.200 -0.026 0.000 0.774 10 S HN 0.033 nan 8.310 nan 0.000 0.510 11 V N 4.343 124.241 119.914 -0.027 0.000 2.458 11 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 11 V C -2.057 174.026 176.094 -0.019 0.000 1.009 11 V CA -1.395 60.895 62.300 -0.016 0.000 1.091 11 V CB -0.474 31.343 31.823 -0.010 0.000 0.960 11 V HN 0.347 nan 8.190 nan 0.000 0.476 12 P HA 0.034 nan 4.420 nan 0.000 0.262 12 P C 0.112 177.399 177.300 -0.023 0.000 1.182 12 P CA 0.030 63.120 63.100 -0.018 0.000 0.761 12 P CB 0.399 32.093 31.700 -0.010 0.000 0.795 13 E N 2.199 122.379 120.200 -0.033 0.000 2.415 13 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 13 E C -0.509 176.064 176.600 -0.044 0.000 0.995 13 E CA -0.018 56.356 56.400 -0.043 0.000 0.915 13 E CB 0.258 29.926 29.700 -0.053 0.000 0.951 13 E HN 0.349 nan 8.360 nan 0.000 0.449 14 T N 5.652 120.181 114.554 -0.042 0.000 2.817 14 T HA 0.014 4.364 4.350 -0.000 0.000 0.295 14 T C -0.166 174.493 174.700 -0.069 0.000 0.958 14 T CA -0.108 61.970 62.100 -0.037 0.000 1.157 14 T CB 0.514 69.365 68.868 -0.028 0.000 0.898 14 T HN 0.398 nan 8.240 nan 0.000 0.536 15 Q N 2.746 122.490 119.800 -0.093 0.000 2.294 15 Q HA 0.369 4.709 4.340 -0.000 0.000 0.257 15 Q C -0.523 175.343 176.000 -0.224 0.000 0.955 15 Q CA -0.382 55.266 55.803 -0.258 0.000 0.936 15 Q CB 1.317 29.760 28.738 -0.491 0.000 1.188 15 Q HN 0.408 nan 8.270 nan 0.000 0.420 16 V N 1.572 121.375 119.914 -0.185 0.000 2.513 16 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 16 V C -0.105 175.971 176.094 -0.031 0.000 1.035 16 V CA -0.619 61.654 62.300 -0.045 0.000 0.889 16 V CB 1.695 33.496 31.823 -0.037 0.000 0.988 16 V HN 0.779 nan 8.190 nan 0.000 0.440 17 S N 3.505 119.265 115.700 0.100 0.000 2.536 17 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 17 S C -1.248 173.395 174.600 0.072 0.000 1.134 17 S CA -0.626 57.643 58.200 0.116 0.000 0.897 17 S CB 2.138 65.523 63.200 0.309 0.000 1.094 17 S HN 0.801 nan 8.310 nan 0.000 0.473 18 Q N 2.591 122.415 119.800 0.040 0.000 2.282 18 Q HA 0.647 4.987 4.340 -0.000 0.000 0.260 18 Q C -1.195 174.817 176.000 0.021 0.000 0.964 18 Q CA -0.795 55.019 55.803 0.020 0.000 0.880 18 Q CB 1.374 30.118 28.738 0.009 0.000 1.286 18 Q HN 0.721 nan 8.270 nan 0.000 0.445 19 L N 1.869 123.100 121.223 0.013 0.000 2.454 19 L HA 0.244 4.584 4.340 -0.000 0.000 0.256 19 L C -0.531 176.352 176.870 0.022 0.000 1.136 19 L CA 0.154 55.006 54.840 0.021 0.000 0.804 19 L CB 1.113 43.186 42.059 0.023 0.000 1.181 19 L HN 0.637 nan 8.230 nan 0.000 0.469 20 D N 2.327 122.744 120.400 0.029 0.000 2.551 20 D HA 0.198 4.838 4.640 -0.000 0.000 0.223 20 D C 0.095 176.416 176.300 0.035 0.000 1.144 20 D CA 0.381 54.397 54.000 0.027 0.000 1.025 20 D CB 0.238 41.054 40.800 0.027 0.000 1.085 20 D HN 0.446 nan 8.370 nan 0.000 0.506 21 N N -0.543 118.175 118.700 0.029 0.000 2.529 21 N HA -0.002 4.738 4.740 -0.000 0.000 0.328 21 N C 1.092 176.608 175.510 0.011 0.000 0.606 21 N CA 0.639 53.709 53.050 0.034 0.000 1.182 21 N CB 1.127 39.643 38.487 0.048 0.000 1.946 21 N HN 0.404 nan 8.380 nan 0.000 1.584 22 G N 0.966 109.767 108.800 0.003 0.000 2.425 22 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.177 22 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.177 22 G C -0.297 174.591 174.900 -0.021 0.000 0.999 22 G CA -0.311 44.781 45.100 -0.012 0.000 0.723 22 G HN 0.176 nan 8.290 nan 0.000 0.491 23 L N 2.255 123.466 121.223 -0.019 0.000 2.530 23 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 23 L C 0.600 177.438 176.870 -0.053 0.000 1.141 23 L CA -0.044 54.765 54.840 -0.052 0.000 0.905 23 L CB 0.259 42.277 42.059 -0.067 0.000 1.202 23 L HN 0.191 nan 8.230 nan 0.000 0.473 24 R N 3.014 123.481 120.500 -0.055 0.000 2.357 24 R HA 0.352 4.692 4.340 -0.000 0.000 0.296 24 R C -0.650 175.617 176.300 -0.055 0.000 1.052 24 R CA -0.279 55.798 56.100 -0.038 0.000 0.988 24 R CB 1.823 32.106 30.300 -0.029 0.000 1.025 24 R HN 0.456 nan 8.270 nan 0.000 0.469 25 V N 2.898 122.799 119.914 -0.023 0.000 2.376 25 V HA 0.752 4.872 4.120 -0.000 0.000 0.287 25 V C -1.031 175.104 176.094 0.068 0.000 1.015 25 V CA -0.260 62.018 62.300 -0.036 0.000 0.834 25 V CB 1.182 32.949 31.823 -0.094 0.000 1.001 25 V HN 0.870 nan 8.190 nan 0.000 0.428 26 A N 5.232 128.079 122.820 0.046 0.000 2.374 26 A HA 1.015 5.335 4.320 -0.000 0.000 0.317 26 A C -0.239 177.395 177.584 0.084 0.000 1.094 26 A CA -0.047 52.059 52.037 0.115 0.000 0.765 26 A CB 2.149 21.167 19.000 0.030 0.000 1.268 26 A HN 1.784 nan 8.150 nan 0.000 0.438 27 S N 0.452 116.249 115.700 0.160 0.000 2.556 27 S HA 0.661 5.131 4.470 -0.000 0.000 0.271 27 S C -1.230 173.418 174.600 0.080 0.000 1.135 27 S CA -0.624 57.643 58.200 0.112 0.000 0.858 27 S CB 1.830 65.122 63.200 0.154 0.000 1.114 27 S HN 0.817 nan 8.310 nan 0.000 0.468 28 E N 1.415 121.637 120.200 0.037 0.000 2.186 28 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 28 E C -0.903 175.710 176.600 0.023 0.000 0.881 28 E CA -0.300 56.111 56.400 0.019 0.000 0.752 28 E CB 1.250 30.949 29.700 -0.001 0.000 1.176 28 E HN 0.725 nan 8.360 nan 0.000 0.421 29 Q N 3.178 122.996 119.800 0.029 0.000 2.296 29 Q HA 0.195 4.535 4.340 -0.000 0.000 0.262 29 Q C -0.480 175.529 176.000 0.015 0.000 0.981 29 Q CA -0.011 55.808 55.803 0.027 0.000 0.905 29 Q CB 0.920 29.679 28.738 0.034 0.000 1.186 29 Q HN 0.624 nan 8.270 nan 0.000 0.399 30 S N 1.574 117.283 115.700 0.014 0.000 2.894 30 S HA 0.394 4.864 4.470 -0.000 0.000 0.298 30 S C 0.280 174.886 174.600 0.011 0.000 1.054 30 S CA -0.306 57.900 58.200 0.010 0.000 0.903 30 S CB 1.310 64.514 63.200 0.007 0.000 1.356 30 S HN 0.505 nan 8.310 nan 0.000 0.626 31 S N -0.789 114.916 115.700 0.009 0.000 2.559 31 S HA 0.327 4.797 4.470 -0.000 0.000 0.226 31 S C 0.288 174.894 174.600 0.011 0.000 1.000 31 S CA -0.242 57.964 58.200 0.010 0.000 0.948 31 S CB -0.444 62.761 63.200 0.008 0.000 0.870 31 S HN 0.620 nan 8.310 nan 0.000 0.497 32 Q N 1.709 121.515 119.800 0.011 0.000 2.386 32 Q HA 0.106 4.446 4.340 -0.000 0.000 0.282 32 Q C -1.869 174.140 176.000 0.016 0.000 1.050 32 Q CA -0.883 54.927 55.803 0.012 0.000 0.918 32 Q CB 0.639 29.383 28.738 0.011 0.000 1.266 32 Q HN 0.169 nan 8.270 nan 0.000 0.423 33 P HA 0.030 nan 4.420 nan 0.000 0.249 33 P C -0.598 176.716 177.300 0.023 0.000 1.229 33 P CA 0.490 63.601 63.100 0.019 0.000 0.788 33 P CB 0.702 32.412 31.700 0.017 0.000 1.072 34 T N -0.210 114.359 114.554 0.025 0.000 2.949 34 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 34 T C -0.083 174.637 174.700 0.034 0.000 1.034 34 T CA -0.346 61.773 62.100 0.032 0.000 1.018 34 T CB 1.453 70.340 68.868 0.032 0.000 1.135 34 T HN 0.143 nan 8.240 nan 0.000 0.532 35 C N -0.393 118.934 119.300 0.046 0.000 3.314 35 C HA 0.907 5.367 4.460 -0.000 0.000 0.344 35 C C -1.151 173.883 174.990 0.073 0.000 1.461 35 C CA -0.657 58.391 59.018 0.050 0.000 1.249 35 C CB 1.096 28.865 27.740 0.049 0.000 1.632 35 C HN 0.799 nan 8.230 nan 0.000 0.452 36 T N 1.513 116.115 114.554 0.081 0.000 3.011 36 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 36 T C -0.743 174.048 174.700 0.151 0.000 0.997 36 T CA -0.302 61.875 62.100 0.128 0.000 1.007 36 T CB 1.365 70.295 68.868 0.103 0.000 1.017 36 T HN 1.098 nan 8.240 nan 0.000 0.443 37 V N 1.240 121.273 119.914 0.199 0.000 2.715 37 V HA 1.063 5.183 4.120 -0.000 0.000 0.310 37 V C 0.455 176.743 176.094 0.324 0.000 1.054 37 V CA -0.660 61.769 62.300 0.214 0.000 0.928 37 V CB 1.679 33.599 31.823 0.161 0.000 1.007 37 V HN 1.126 nan 8.190 nan 0.000 0.437 38 G N 1.104 110.140 108.800 0.393 0.000 2.559 38 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 38 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 38 G C -2.039 173.110 174.900 0.416 0.000 1.424 38 G CA -0.548 44.814 45.100 0.437 0.000 0.786 38 G HN 0.665 nan 8.290 nan 0.000 0.485 39 V N 1.031 121.063 119.914 0.197 0.000 2.378 39 V HA 0.486 4.606 4.120 -0.000 0.000 0.288 39 V C -0.681 175.416 176.094 0.004 0.000 1.016 39 V CA -0.632 61.769 62.300 0.169 0.000 0.840 39 V CB 1.480 33.388 31.823 0.142 0.000 0.994 39 V HN 0.643 nan 8.190 nan 0.000 0.431 40 W N 5.637 126.900 121.300 -0.061 0.000 2.390 40 W HA 0.666 5.326 4.660 -0.000 0.000 0.312 40 W C -0.623 175.813 176.519 -0.138 0.000 1.123 40 W CA -0.536 56.736 57.345 -0.121 0.000 1.202 40 W CB 1.841 31.210 29.460 -0.152 0.000 1.251 40 W HN 0.415 nan 8.180 nan 0.000 0.511 41 I N 2.442 122.968 120.570 -0.072 0.000 2.509 41 I HA 0.060 4.230 4.170 -0.000 0.000 0.293 41 I C 0.158 176.250 176.117 -0.041 0.000 1.020 41 I CA -0.693 60.529 61.300 -0.131 0.000 1.088 41 I CB 1.875 39.660 38.000 -0.359 0.000 1.267 41 I HN 0.157 nan 8.210 nan 0.000 0.430 42 D N 5.300 125.678 120.400 -0.037 0.000 2.941 42 D HA 0.292 4.931 4.640 -0.000 0.000 0.236 42 D C -0.164 175.991 176.300 -0.242 0.000 1.147 42 D CA 0.398 54.410 54.000 0.019 0.000 0.975 42 D CB 0.033 40.853 40.800 0.035 0.000 1.162 42 D HN 0.543 nan 8.370 nan 0.000 0.444 43 A N -0.339 122.361 122.820 -0.200 0.000 2.356 43 A HA 0.776 5.096 4.320 -0.000 0.000 0.310 43 A C 0.514 178.100 177.584 0.004 0.000 1.075 43 A CA -0.323 51.513 52.037 -0.334 0.000 0.746 43 A CB 1.856 20.709 19.000 -0.246 0.000 1.221 43 A HN 0.296 nan 8.150 nan 0.000 0.443 44 G N -0.159 108.738 108.800 0.162 0.000 3.354 44 G HA2 0.496 4.456 3.960 -0.000 0.000 0.174 44 G HA3 0.496 4.456 3.960 -0.000 0.000 0.174 44 G C 0.638 175.672 174.900 0.223 0.000 1.140 44 G CA 0.695 45.925 45.100 0.216 0.000 0.897 44 G HN 1.562 nan 8.290 nan 0.000 0.685 45 S N -1.428 114.355 115.700 0.139 0.000 2.649 45 S HA 0.165 4.635 4.470 -0.000 0.000 0.246 45 S C 1.644 176.253 174.600 0.015 0.000 1.057 45 S CA 0.366 58.611 58.200 0.075 0.000 1.051 45 S CB 0.415 63.617 63.200 0.004 0.000 1.018 45 S HN 0.400 nan 8.310 nan 0.000 0.569 46 R N 0.030 120.496 120.500 -0.057 0.000 2.280 46 R HA 0.090 4.430 4.340 -0.000 0.000 0.207 46 R C 0.504 176.660 176.300 -0.240 0.000 1.043 46 R CA 0.888 56.858 56.100 -0.216 0.000 1.006 46 R CB -0.187 29.896 30.300 -0.361 0.000 0.885 46 R HN 0.565 nan 8.270 nan 0.000 0.467 47 Y N 0.771 121.055 120.300 -0.026 0.000 2.482 47 Y HA 0.071 4.621 4.550 -0.000 0.000 0.270 47 Y C 0.569 176.519 175.900 0.083 0.000 1.152 47 Y CA -0.126 57.983 58.100 0.016 0.000 1.292 47 Y CB 0.297 38.696 38.460 -0.102 0.000 1.070 47 Y HN 0.147 nan 8.280 nan 0.000 0.528 48 E N -0.920 119.395 120.200 0.192 0.000 2.283 48 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 48 E C 0.205 176.868 176.600 0.104 0.000 1.045 48 E CA -0.064 56.441 56.400 0.176 0.000 0.884 48 E CB 1.651 31.445 29.700 0.157 0.000 1.106 48 E HN -0.042 nan 8.360 nan 0.000 0.408 49 S N 1.019 116.781 115.700 0.104 0.000 2.374 49 S HA -0.153 4.317 4.470 -0.000 0.000 0.207 49 S C 1.226 175.848 174.600 0.037 0.000 1.042 49 S CA 1.475 59.715 58.200 0.067 0.000 1.034 49 S CB -0.198 63.043 63.200 0.068 0.000 1.018 49 S HN 0.848 nan 8.310 nan 0.000 0.419 50 E N -0.415 119.803 120.200 0.029 0.000 1.828 50 E HA 0.006 4.356 4.350 -0.000 0.000 0.253 50 E C -0.636 175.971 176.600 0.012 0.000 1.065 50 E CA 0.004 56.413 56.400 0.015 0.000 1.718 50 E CB -0.317 29.390 29.700 0.011 0.000 3.776 50 E HN 0.272 nan 8.360 nan 0.000 0.951 51 K N 1.077 121.485 120.400 0.014 0.000 2.262 51 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 51 K C 0.208 176.816 176.600 0.014 0.000 1.066 51 K CA 0.355 56.647 56.287 0.008 0.000 0.901 51 K CB 1.131 33.635 32.500 0.006 0.000 1.089 51 K HN 0.323 nan 8.250 nan 0.000 0.476 52 N N 2.872 121.574 118.700 0.003 0.000 2.461 52 N HA -0.211 4.529 4.740 -0.000 0.000 0.181 52 N C -0.926 174.573 175.510 -0.018 0.000 1.661 52 N CA 0.281 53.333 53.050 0.003 0.000 3.297 52 N CB -1.062 37.458 38.487 0.054 0.000 1.506 52 N HN 0.914 nan 8.380 nan 0.000 1.131 53 N N 0.699 119.399 118.700 -0.000 0.000 2.132 53 N HA 0.102 4.842 4.740 -0.000 0.000 0.280 53 N C 0.995 176.500 175.510 -0.008 0.000 1.318 53 N CA 1.860 54.906 53.050 -0.007 0.000 0.822 53 N CB -0.174 38.312 38.487 -0.002 0.000 1.058 53 N HN 0.613 nan 8.380 nan 0.000 0.489 54 G N 1.665 110.457 108.800 -0.013 0.000 2.211 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.201 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.201 54 G C 0.856 175.787 174.900 0.052 0.000 0.997 54 G CA 0.387 45.519 45.100 0.052 0.000 0.652 54 G HN 0.833 nan 8.290 nan 0.000 0.500 55 A N 0.517 123.253 122.820 -0.140 0.000 1.892 55 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 55 A C 2.746 180.077 177.584 -0.421 0.000 1.188 55 A CA 2.718 54.541 52.037 -0.357 0.000 0.631 55 A CB -1.047 17.557 19.000 -0.660 0.000 0.822 55 A HN 1.611 nan 8.150 nan 0.000 0.447 56 G N -2.594 105.902 108.800 -0.506 0.000 2.408 56 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 56 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 56 G C 1.531 176.481 174.900 0.083 0.000 1.156 56 G CA 1.068 46.072 45.100 -0.159 0.000 0.793 56 G HN 0.517 nan 8.290 nan 0.000 0.535 57 Y N 0.449 120.737 120.300 -0.020 0.000 2.224 57 Y HA -0.039 4.511 4.550 -0.000 0.000 0.289 57 Y C 2.250 178.190 175.900 0.067 0.000 1.146 57 Y CA 1.117 59.236 58.100 0.032 0.000 1.182 57 Y CB -0.388 38.070 38.460 -0.002 0.000 0.983 57 Y HN 0.207 nan 8.280 nan 0.000 0.524 58 F N -1.100 118.798 119.950 -0.087 0.000 2.146 58 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 58 F C 2.259 177.989 175.800 -0.116 0.000 1.096 58 F CA 1.442 59.338 58.000 -0.173 0.000 1.275 58 F CB -0.271 38.644 39.000 -0.142 0.000 1.008 58 F HN -0.166 nan 8.300 nan 0.000 0.480 59 V N 0.106 120.115 119.914 0.158 0.000 2.407 59 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 59 V C 2.290 178.422 176.094 0.063 0.000 1.055 59 V CA 2.197 64.556 62.300 0.098 0.000 1.049 59 V CB -0.648 31.220 31.823 0.075 0.000 0.662 59 V HN 0.388 nan 8.190 nan 0.000 0.455 60 E N -0.579 119.644 120.200 0.040 0.000 2.097 60 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 60 E C 2.183 178.643 176.600 -0.234 0.000 1.000 60 E CA 1.645 57.994 56.400 -0.085 0.000 0.804 60 E CB -0.169 29.433 29.700 -0.163 0.000 0.740 60 E HN 0.729 nan 8.360 nan 0.000 0.454 61 H N -0.292 118.579 119.070 -0.331 0.000 2.389 61 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 61 H C 2.290 177.496 175.328 -0.203 0.000 1.081 61 H CA 1.213 57.069 56.048 -0.318 0.000 1.345 61 H CB 0.184 29.699 29.762 -0.411 0.000 1.393 61 H HN 0.221 nan 8.280 nan 0.000 0.520 62 L N 0.010 121.233 121.223 0.001 0.000 2.341 62 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 62 L C 2.870 179.705 176.870 -0.057 0.000 1.115 62 L CA 0.416 55.258 54.840 0.003 0.000 0.820 62 L CB -0.232 41.864 42.059 0.061 0.000 0.944 62 L HN 0.174 nan 8.230 nan 0.000 0.452 63 A N 0.529 123.258 122.820 -0.152 0.000 1.958 63 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 63 A C 1.834 179.397 177.584 -0.035 0.000 1.178 63 A CA 1.695 53.598 52.037 -0.222 0.000 0.642 63 A CB -0.784 17.966 19.000 -0.416 0.000 0.816 63 A HN 0.493 nan 8.150 nan 0.000 0.453 64 F N -1.412 118.514 119.950 -0.040 0.000 2.639 64 F HA 0.187 4.714 4.527 -0.000 0.000 0.300 64 F C 1.112 176.884 175.800 -0.048 0.000 1.109 64 F CA -0.403 57.565 58.000 -0.054 0.000 1.335 64 F CB 0.581 39.550 39.000 -0.052 0.000 1.014 64 F HN 0.023 nan 8.300 nan 0.000 0.537 65 K N 1.143 121.604 120.400 0.101 0.000 2.399 65 K HA 0.381 4.701 4.320 -0.000 0.000 0.204 65 K C 0.436 177.055 176.600 0.031 0.000 1.023 65 K CA 0.138 56.457 56.287 0.053 0.000 1.127 65 K CB 1.027 33.545 32.500 0.030 0.000 0.856 65 K HN 0.309 nan 8.250 nan 0.000 0.514 66 G N 1.404 110.222 108.800 0.030 0.000 2.462 66 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.424 66 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.424 66 G C -0.469 174.430 174.900 -0.002 0.000 1.573 66 G CA -0.563 44.543 45.100 0.009 0.000 0.913 66 G HN 0.049 nan 8.290 nan 0.000 0.672 67 T N -1.079 113.468 114.554 -0.012 0.000 2.841 67 T HA 0.682 5.032 4.350 -0.000 0.000 0.276 67 T C 1.280 175.966 174.700 -0.023 0.000 1.003 67 T CA -0.244 61.843 62.100 -0.022 0.000 0.995 67 T CB 1.921 70.770 68.868 -0.032 0.000 1.260 67 T HN 0.461 nan 8.240 nan 0.000 0.581 68 K N 0.042 120.426 120.400 -0.027 0.000 2.243 68 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 68 K C 1.737 178.323 176.600 -0.023 0.000 1.051 68 K CA 1.129 57.401 56.287 -0.024 0.000 0.970 68 K CB -0.136 32.349 32.500 -0.025 0.000 0.755 68 K HN 0.555 nan 8.250 nan 0.000 0.465 69 N N 0.146 118.829 118.700 -0.028 0.000 2.415 69 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 69 N C -0.262 175.231 175.510 -0.027 0.000 1.042 69 N CA 0.433 53.467 53.050 -0.027 0.000 0.902 69 N CB 0.418 38.887 38.487 -0.030 0.000 0.986 69 N HN -0.098 nan 8.380 nan 0.000 0.447 70 R N 0.377 120.860 120.500 -0.029 0.000 2.467 70 R HA 0.350 4.690 4.340 -0.000 0.000 0.299 70 R C -2.593 173.694 176.300 -0.021 0.000 1.120 70 R CA -1.612 54.472 56.100 -0.027 0.000 0.940 70 R CB 1.933 32.212 30.300 -0.035 0.000 1.161 70 R HN 0.074 nan 8.270 nan 0.000 0.506 71 P HA 0.023 nan 4.420 nan 0.000 0.306 71 P C 1.083 178.378 177.300 -0.008 0.000 1.301 71 P CA -0.139 62.953 63.100 -0.012 0.000 0.744 71 P CB 0.362 32.055 31.700 -0.012 0.000 1.400 72 G N 0.724 109.521 108.800 -0.005 0.000 2.884 72 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.262 72 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.262 72 G C 0.980 175.880 174.900 -0.000 0.000 1.107 72 G CA 2.109 47.209 45.100 -0.001 0.000 0.739 72 G HN 0.762 nan 8.290 nan 0.000 0.663 73 N N -0.108 118.588 118.700 -0.007 0.000 2.118 73 N HA 0.422 5.162 4.740 -0.000 0.000 0.226 73 N C 1.834 177.332 175.510 -0.020 0.000 1.305 73 N CA 1.071 54.115 53.050 -0.010 0.000 0.890 73 N CB -0.260 38.221 38.487 -0.010 0.000 1.118 73 N HN 0.459 nan 8.380 nan 0.000 0.511 74 A N 1.364 124.172 122.820 -0.021 0.000 1.940 74 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 74 A C 2.138 179.699 177.584 -0.039 0.000 1.176 74 A CA 1.405 53.425 52.037 -0.028 0.000 0.631 74 A CB -0.573 18.411 19.000 -0.026 0.000 0.814 74 A HN 0.291 nan 8.150 nan 0.000 0.446 75 L N 0.061 121.260 121.223 -0.041 0.000 2.017 75 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 75 L C 2.133 178.954 176.870 -0.081 0.000 1.073 75 L CA 2.586 57.389 54.840 -0.061 0.000 0.745 75 L CB -0.787 41.239 42.059 -0.055 0.000 0.894 75 L HN 0.526 nan 8.230 nan 0.000 0.432 76 E N -0.213 119.945 120.200 -0.070 0.000 2.070 76 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 76 E C 2.185 178.737 176.600 -0.080 0.000 1.004 76 E CA 1.754 58.103 56.400 -0.084 0.000 0.805 76 E CB -0.213 29.453 29.700 -0.056 0.000 0.744 76 E HN 0.498 nan 8.360 nan 0.000 0.451 77 K N 0.653 121.017 120.400 -0.059 0.000 2.113 77 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 77 K C 2.088 178.652 176.600 -0.060 0.000 1.047 77 K CA 1.373 57.628 56.287 -0.053 0.000 0.928 77 K CB -0.040 32.436 32.500 -0.040 0.000 0.716 77 K HN 0.199 nan 8.250 nan 0.000 0.446 78 E N 0.083 120.244 120.200 -0.065 0.000 2.046 78 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 78 E C 2.115 178.669 176.600 -0.078 0.000 0.982 78 E CA 1.060 57.421 56.400 -0.065 0.000 0.800 78 E CB 0.034 29.695 29.700 -0.064 0.000 0.756 78 E HN 0.033 nan 8.360 nan 0.000 0.449 79 V N 1.925 121.777 119.914 -0.103 0.000 2.255 79 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 79 V C 2.105 178.120 176.094 -0.130 0.000 1.051 79 V CA 2.025 64.251 62.300 -0.124 0.000 1.018 79 V CB -0.556 31.164 31.823 -0.171 0.000 0.641 79 V HN 0.247 nan 8.190 nan 0.000 0.445 80 E N 0.199 120.320 120.200 -0.132 0.000 2.077 80 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 80 E C 2.352 178.895 176.600 -0.095 0.000 0.989 80 E CA 1.612 57.932 56.400 -0.133 0.000 0.800 80 E CB -0.272 29.363 29.700 -0.109 0.000 0.746 80 E HN 0.498 nan 8.360 nan 0.000 0.452 81 S N 0.929 116.586 115.700 -0.072 0.000 2.442 81 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 81 S C 1.890 176.464 174.600 -0.043 0.000 1.007 81 S CA 1.139 59.308 58.200 -0.051 0.000 0.965 81 S CB -0.118 63.057 63.200 -0.041 0.000 0.773 81 S HN 0.371 nan 8.310 nan 0.000 0.504 82 M N -0.966 118.604 119.600 -0.050 0.000 2.371 82 M HA 0.460 4.939 4.480 -0.000 0.000 0.246 82 M C 1.164 177.445 176.300 -0.032 0.000 1.103 82 M CA 0.571 55.851 55.300 -0.034 0.000 1.010 82 M CB 0.086 32.668 32.600 -0.030 0.000 1.457 82 M HN 0.170 nan 8.290 nan 0.000 0.486 83 G N 1.262 110.029 108.800 -0.057 0.000 2.148 83 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 83 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 83 G C 0.218 175.075 174.900 -0.071 0.000 0.981 83 G CA 0.167 45.232 45.100 -0.058 0.000 0.670 83 G HN 0.938 nan 8.290 nan 0.000 0.528 84 A N -0.683 122.082 122.820 -0.092 0.000 2.259 84 A HA 0.769 5.089 4.320 -0.000 0.000 0.278 84 A C 0.013 177.464 177.584 -0.222 0.000 1.107 84 A CA -0.015 51.990 52.037 -0.053 0.000 0.828 84 A CB 0.530 19.510 19.000 -0.033 0.000 1.111 84 A HN 0.679 nan 8.150 nan 0.000 0.498 85 H N -1.306 117.753 119.070 -0.018 0.000 2.589 85 H HA 0.564 5.120 4.556 -0.000 0.000 0.351 85 H C -1.147 174.136 175.328 -0.074 0.000 1.074 85 H CA -0.325 55.705 56.048 -0.030 0.000 1.203 85 H CB 1.635 31.409 29.762 0.021 0.000 1.558 85 H HN 0.506 nan 8.280 nan 0.000 0.522 86 L N 3.279 124.444 121.223 -0.096 0.000 2.333 86 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 86 L C -0.954 175.757 176.870 -0.264 0.000 1.004 86 L CA -0.092 54.581 54.840 -0.279 0.000 0.820 86 L CB 0.852 42.583 42.059 -0.546 0.000 1.247 86 L HN 0.705 nan 8.230 nan 0.000 0.416 87 N N 3.243 121.736 118.700 -0.345 0.000 2.831 87 N HA 0.918 5.658 4.740 -0.000 0.000 0.276 87 N C -1.864 173.461 175.510 -0.308 0.000 1.416 87 N CA -0.268 52.612 53.050 -0.283 0.000 0.799 87 N CB 2.520 40.787 38.487 -0.367 0.000 1.554 87 N HN 0.788 nan 8.380 nan 0.000 0.541 88 A N 0.568 123.296 122.820 -0.154 0.000 2.599 88 A HA 0.568 4.888 4.320 -0.000 0.000 0.294 88 A C -2.102 175.453 177.584 -0.047 0.000 1.055 88 A CA -0.573 51.342 52.037 -0.203 0.000 0.683 88 A CB 0.747 19.640 19.000 -0.180 0.000 1.278 88 A HN 0.705 nan 8.150 nan 0.000 0.412 89 Y N -1.006 119.173 120.300 -0.201 0.000 2.689 89 Y HA 0.875 5.425 4.550 -0.000 0.000 0.333 89 Y C -0.432 175.407 175.900 -0.102 0.000 1.190 89 Y CA -0.676 57.379 58.100 -0.076 0.000 1.063 89 Y CB 1.504 39.994 38.460 0.051 0.000 1.294 89 Y HN 1.177 nan 8.280 nan 0.000 0.466 90 S N 0.170 116.018 115.700 0.248 0.000 2.592 90 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 90 S C -0.738 174.005 174.600 0.238 0.000 1.169 90 S CA -0.364 57.937 58.200 0.169 0.000 0.958 90 S CB 1.097 64.363 63.200 0.109 0.000 1.095 90 S HN 1.192 nan 8.310 nan 0.000 0.471 91 T N -0.182 114.523 114.554 0.250 0.000 2.797 91 T HA 0.526 4.876 4.350 -0.000 0.000 0.267 91 T C 0.897 175.679 174.700 0.135 0.000 0.986 91 T CA -1.011 61.213 62.100 0.208 0.000 0.999 91 T CB 0.745 69.794 68.868 0.302 0.000 1.508 91 T HN 0.490 nan 8.240 nan 0.000 0.595 92 R N -0.025 120.544 120.500 0.115 0.000 2.235 92 R HA 0.150 4.490 4.340 -0.000 0.000 0.213 92 R C 1.784 178.097 176.300 0.023 0.000 1.059 92 R CA 1.064 57.169 56.100 0.009 0.000 0.997 92 R CB 0.013 30.229 30.300 -0.140 0.000 0.884 92 R HN 0.729 nan 8.270 nan 0.000 0.462 93 E N -1.118 119.119 120.200 0.061 0.000 2.571 93 E HA 0.080 4.430 4.350 -0.000 0.000 0.222 93 E C -0.679 175.772 176.600 -0.248 0.000 0.904 93 E CA -0.049 56.300 56.400 -0.086 0.000 1.157 93 E CB 0.752 30.368 29.700 -0.141 0.000 1.158 93 E HN 0.176 nan 8.360 nan 0.000 0.540 94 H N -0.939 118.261 119.070 0.216 0.000 2.930 94 H HA 0.386 4.942 4.556 -0.000 0.000 0.371 94 H C -0.946 174.383 175.328 0.002 0.000 1.169 94 H CA -0.465 55.656 56.048 0.120 0.000 1.157 94 H CB 2.024 31.901 29.762 0.190 0.000 1.789 94 H HN -0.137 nan 8.280 nan 0.000 0.547 95 T N 1.360 115.894 114.554 -0.032 0.000 2.861 95 T HA 0.750 5.100 4.350 -0.000 0.000 0.287 95 T C -0.522 173.780 174.700 -0.664 0.000 1.003 95 T CA -0.655 61.260 62.100 -0.307 0.000 0.977 95 T CB 1.827 70.577 68.868 -0.196 0.000 0.996 95 T HN 0.724 nan 8.240 nan 0.000 0.448 96 A N 2.516 124.686 122.820 -1.083 0.000 2.475 96 A HA 0.825 5.145 4.320 -0.000 0.000 0.301 96 A C -2.055 174.862 177.584 -1.112 0.000 1.059 96 A CA -0.758 50.476 52.037 -1.338 0.000 0.710 96 A CB 1.236 19.008 19.000 -2.046 0.000 1.288 96 A HN 0.831 nan 8.150 nan 0.000 0.408 97 Y N 1.044 121.026 120.300 -0.531 0.000 2.331 97 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 97 Y C -0.702 175.093 175.900 -0.175 0.000 1.020 97 Y CA -0.484 57.483 58.100 -0.222 0.000 1.136 97 Y CB 1.768 40.224 38.460 -0.007 0.000 1.157 97 Y HN 0.744 nan 8.280 nan 0.000 0.444 98 Y N 1.065 121.373 120.300 0.014 0.000 2.524 98 Y HA 0.870 5.420 4.550 -0.000 0.000 0.347 98 Y C -1.445 174.505 175.900 0.083 0.000 1.005 98 Y CA -2.077 56.055 58.100 0.052 0.000 1.025 98 Y CB 1.312 39.832 38.460 0.100 0.000 1.275 98 Y HN 0.388 nan 8.280 nan 0.000 0.460 99 I N 3.485 124.204 120.570 0.248 0.000 2.404 99 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 99 I C -0.633 175.622 176.117 0.231 0.000 0.992 99 I CA -1.055 60.334 61.300 0.149 0.000 1.149 99 I CB 2.081 40.117 38.000 0.060 0.000 1.315 99 I HN 0.693 nan 8.210 nan 0.000 0.446 100 K N 6.338 126.870 120.400 0.220 0.000 2.367 100 K HA 0.816 5.136 4.320 -0.000 0.000 0.263 100 K C -1.373 175.322 176.600 0.158 0.000 1.000 100 K CA -0.226 56.184 56.287 0.206 0.000 0.891 100 K CB 1.486 34.125 32.500 0.232 0.000 1.117 100 K HN 0.819 nan 8.250 nan 0.000 0.443 101 A N 3.579 126.468 122.820 0.114 0.000 2.583 101 A HA 0.477 4.797 4.320 -0.000 0.000 0.289 101 A C -1.629 175.994 177.584 0.064 0.000 1.151 101 A CA -0.879 51.209 52.037 0.084 0.000 0.695 101 A CB 0.822 19.855 19.000 0.055 0.000 1.290 101 A HN 0.604 nan 8.150 nan 0.000 0.419 102 L N 0.753 122.005 121.223 0.050 0.000 2.483 102 L HA 0.183 4.523 4.340 -0.000 0.000 0.276 102 L C 1.768 178.659 176.870 0.035 0.000 1.213 102 L CA 1.058 55.921 54.840 0.038 0.000 0.843 102 L CB 0.601 42.678 42.059 0.029 0.000 1.107 102 L HN 0.804 nan 8.230 nan 0.000 0.487 103 S N 1.788 117.507 115.700 0.031 0.000 2.383 103 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 103 S C 1.624 176.240 174.600 0.026 0.000 1.030 103 S CA 1.665 59.883 58.200 0.030 0.000 1.002 103 S CB -0.122 63.094 63.200 0.026 0.000 0.829 103 S HN 0.675 nan 8.310 nan 0.000 0.467 104 K N 1.193 121.606 120.400 0.022 0.000 2.103 104 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 104 K C 1.004 177.615 176.600 0.019 0.000 1.048 104 K CA 1.432 57.730 56.287 0.019 0.000 0.930 104 K CB -0.300 32.209 32.500 0.015 0.000 0.716 104 K HN 0.206 nan 8.250 nan 0.000 0.444 105 D N 1.063 121.474 120.400 0.019 0.000 2.378 105 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 105 D C 1.517 177.828 176.300 0.018 0.000 1.012 105 D CA 0.215 54.224 54.000 0.014 0.000 0.905 105 D CB -0.066 40.740 40.800 0.010 0.000 0.895 105 D HN 0.042 nan 8.370 nan 0.000 0.532 106 L N 1.322 122.561 121.223 0.028 0.000 2.021 106 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 106 L C -0.888 176.003 176.870 0.035 0.000 1.074 106 L CA 2.152 57.014 54.840 0.036 0.000 0.760 106 L CB -1.268 40.815 42.059 0.039 0.000 0.889 106 L HN -0.005 nan 8.230 nan 0.000 0.433 107 P HA -0.211 nan 4.420 nan 0.000 0.214 107 P C 1.513 178.806 177.300 -0.012 0.000 1.163 107 P CA 1.587 64.712 63.100 0.043 0.000 0.889 107 P CB -0.033 31.696 31.700 0.048 0.000 0.790 108 K N -0.076 120.310 120.400 -0.023 0.000 2.057 108 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 108 K C 1.973 178.529 176.600 -0.074 0.000 1.050 108 K CA 1.588 57.839 56.287 -0.060 0.000 0.935 108 K CB -1.219 31.257 32.500 -0.040 0.000 0.715 108 K HN -0.058 nan 8.250 nan 0.000 0.439 109 A N -0.037 122.765 122.820 -0.031 0.000 1.933 109 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 109 A C 2.287 179.871 177.584 -0.000 0.000 1.175 109 A CA 1.843 53.873 52.037 -0.012 0.000 0.628 109 A CB -0.697 18.319 19.000 0.026 0.000 0.814 109 A HN 0.127 nan 8.150 nan 0.000 0.444 110 V N -0.119 119.802 119.914 0.011 0.000 2.379 110 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 110 V C 2.492 178.527 176.094 -0.099 0.000 1.044 110 V CA 2.097 64.441 62.300 0.073 0.000 1.036 110 V CB -0.650 31.265 31.823 0.153 0.000 0.664 110 V HN 0.762 nan 8.190 nan 0.000 0.453 111 E N 0.123 120.116 120.200 -0.344 0.000 2.118 111 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 111 E C 2.199 178.601 176.600 -0.330 0.000 0.992 111 E CA 1.423 57.433 56.400 -0.650 0.000 0.804 111 E CB -0.079 29.224 29.700 -0.662 0.000 0.741 111 E HN 0.572 nan 8.360 nan 0.000 0.458 112 L N 0.176 121.284 121.223 -0.191 0.000 2.044 112 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 112 L C 2.542 179.350 176.870 -0.104 0.000 1.075 112 L CA 0.265 55.024 54.840 -0.134 0.000 0.747 112 L CB -0.393 41.599 42.059 -0.111 0.000 0.903 112 L HN 0.239 nan 8.230 nan 0.000 0.435 113 L N 0.306 121.501 121.223 -0.046 0.000 2.043 113 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 113 L C 2.802 179.672 176.870 0.000 0.000 1.075 113 L CA 2.153 57.021 54.840 0.047 0.000 0.752 113 L CB -1.441 40.735 42.059 0.196 0.000 0.891 113 L HN 0.209 nan 8.230 nan 0.000 0.432 114 A N -0.937 121.762 122.820 -0.202 0.000 1.877 114 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 114 A C 2.188 179.598 177.584 -0.289 0.000 1.186 114 A CA 1.874 53.561 52.037 -0.583 0.000 0.620 114 A CB -0.776 17.679 19.000 -0.908 0.000 0.822 114 A HN 0.431 nan 8.150 nan 0.000 0.443 115 D N -0.045 120.230 120.400 -0.208 0.000 2.123 115 D HA -0.129 4.510 4.640 -0.000 0.000 0.196 115 D C 1.775 178.021 176.300 -0.091 0.000 0.992 115 D CA 1.398 55.320 54.000 -0.131 0.000 0.833 115 D CB -0.249 40.484 40.800 -0.112 0.000 0.954 115 D HN 0.501 nan 8.370 nan 0.000 0.455 116 I N -0.365 120.154 120.570 -0.084 0.000 2.202 116 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 116 I C 2.460 178.511 176.117 -0.111 0.000 1.091 116 I CA 0.544 61.797 61.300 -0.079 0.000 1.368 116 I CB -0.152 37.818 38.000 -0.051 0.000 1.058 116 I HN -0.089 nan 8.210 nan 0.000 0.410 117 V N 0.038 119.908 119.914 -0.072 0.000 3.380 117 V HA -0.159 3.961 4.120 -0.000 0.000 0.268 117 V C 1.735 177.905 176.094 0.127 0.000 1.168 117 V CA 1.627 63.953 62.300 0.044 0.000 1.156 117 V CB -0.183 31.729 31.823 0.148 0.000 0.785 117 V HN 0.498 nan 8.190 nan 0.000 0.487 118 Q N -1.099 118.719 119.800 0.029 0.000 2.589 118 Q HA 0.204 4.544 4.340 -0.000 0.000 0.216 118 Q C 0.893 176.889 176.000 -0.007 0.000 0.774 118 Q CA 0.258 56.081 55.803 0.034 0.000 0.909 118 Q CB 0.286 29.026 28.738 0.003 0.000 1.283 118 Q HN 0.523 nan 8.270 nan 0.000 0.597 119 N N 0.762 119.441 118.700 -0.034 0.000 2.623 119 N HA 0.164 4.904 4.740 -0.000 0.000 0.263 119 N C -0.826 174.660 175.510 -0.039 0.000 1.218 119 N CA -0.441 52.587 53.050 -0.037 0.000 0.949 119 N CB 0.347 38.809 38.487 -0.042 0.000 1.270 119 N HN 0.129 nan 8.380 nan 0.000 0.507 120 C N 1.043 120.317 119.300 -0.044 0.000 2.648 120 C HA 0.103 4.562 4.460 -0.000 0.000 0.415 120 C C 0.985 175.953 174.990 -0.038 0.000 1.366 120 C CA -0.073 58.916 59.018 -0.048 0.000 1.756 120 C CB -0.606 27.091 27.740 -0.071 0.000 2.549 120 C HN 0.338 nan 8.230 nan 0.000 0.597 121 S N 6.749 122.433 115.700 -0.027 0.000 3.489 121 S HA 0.247 4.716 4.470 -0.000 0.000 0.227 121 S C 0.170 174.761 174.600 -0.014 0.000 1.360 121 S CA -0.261 57.927 58.200 -0.020 0.000 0.934 121 S CB -0.318 62.873 63.200 -0.015 0.000 1.410 121 S HN 0.690 nan 8.310 nan 0.000 0.483 122 L N 2.976 124.188 121.223 -0.019 0.000 2.388 122 L HA 0.131 4.471 4.340 -0.000 0.000 0.252 122 L C 0.717 177.583 176.870 -0.007 0.000 1.357 122 L CA 0.127 54.961 54.840 -0.009 0.000 1.214 122 L CB -0.658 41.387 42.059 -0.023 0.000 1.392 122 L HN 0.404 nan 8.230 nan 0.000 0.432 123 E N 1.588 121.789 120.200 0.001 0.000 2.324 123 E HA -0.028 4.321 4.350 -0.000 0.000 0.271 123 E C 0.340 176.944 176.600 0.008 0.000 1.028 123 E CA -0.397 56.004 56.400 0.001 0.000 0.890 123 E CB 1.173 30.874 29.700 0.001 0.000 1.004 123 E HN 0.408 nan 8.360 nan 0.000 0.431 124 D N 2.173 122.573 120.400 -0.000 0.000 2.191 124 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 124 D C 1.902 178.211 176.300 0.016 0.000 1.007 124 D CA 2.263 56.265 54.000 0.002 0.000 0.865 124 D CB -0.053 40.743 40.800 -0.006 0.000 0.929 124 D HN 0.456 nan 8.370 nan 0.000 0.447 125 S N 0.148 115.856 115.700 0.013 0.000 2.382 125 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 125 S C 1.869 176.484 174.600 0.026 0.000 1.027 125 S CA 0.790 59.000 58.200 0.016 0.000 0.991 125 S CB -0.145 63.061 63.200 0.010 0.000 0.823 125 S HN 0.172 nan 8.310 nan 0.000 0.469 126 Q N 0.615 120.433 119.800 0.030 0.000 2.096 126 Q HA 0.137 4.477 4.340 -0.000 0.000 0.197 126 Q C 2.215 178.259 176.000 0.073 0.000 0.964 126 Q CA 0.823 56.650 55.803 0.040 0.000 0.838 126 Q CB -0.395 28.363 28.738 0.033 0.000 0.906 126 Q HN 0.617 nan 8.270 nan 0.000 0.444 127 I N 0.772 121.401 120.570 0.097 0.000 2.493 127 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 127 I C 1.485 177.727 176.117 0.209 0.000 1.160 127 I CA 1.509 62.931 61.300 0.203 0.000 1.445 127 I CB -0.049 38.025 38.000 0.124 0.000 1.086 127 I HN 0.078 nan 8.210 nan 0.000 0.433 128 E N 1.250 121.513 120.200 0.105 0.000 2.158 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 128 E C 2.143 178.777 176.600 0.057 0.000 0.982 128 E CA 0.995 57.444 56.400 0.082 0.000 0.823 128 E CB 0.014 29.741 29.700 0.044 0.000 0.766 128 E HN 0.401 nan 8.360 nan 0.000 0.468 129 K N 0.143 120.567 120.400 0.040 0.000 2.155 129 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 129 K C 1.556 178.146 176.600 -0.016 0.000 1.052 129 K CA 0.873 57.168 56.287 0.014 0.000 0.948 129 K CB 0.166 32.673 32.500 0.013 0.000 0.728 129 K HN 0.062 nan 8.250 nan 0.000 0.448 130 E N 0.702 120.883 120.200 -0.032 0.000 2.274 130 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 130 E C 1.872 178.266 176.600 -0.343 0.000 0.996 130 E CA 0.665 56.958 56.400 -0.179 0.000 0.840 130 E CB 0.028 29.585 29.700 -0.239 0.000 0.772 130 E HN 0.406 nan 8.360 nan 0.000 0.491 131 R N 0.944 121.359 120.500 -0.141 0.000 2.092 131 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 131 R C 1.137 177.378 176.300 -0.098 0.000 1.119 131 R CA 1.310 57.346 56.100 -0.107 0.000 0.970 131 R CB -0.224 30.160 30.300 0.140 0.000 0.864 131 R HN -0.077 nan 8.270 nan 0.000 0.440 132 D N 1.008 121.374 120.400 -0.057 0.000 2.144 132 D HA -0.065 4.574 4.640 -0.000 0.000 0.200 132 D C 2.127 178.398 176.300 -0.047 0.000 0.978 132 D CA 1.053 55.032 54.000 -0.035 0.000 0.833 132 D CB -0.018 40.773 40.800 -0.015 0.000 0.961 132 D HN 0.081 nan 8.370 nan 0.000 0.470 133 V N 1.278 121.151 119.914 -0.068 0.000 2.261 133 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 133 V C 2.543 178.605 176.094 -0.053 0.000 1.047 133 V CA 1.146 63.425 62.300 -0.035 0.000 1.015 133 V CB -0.338 31.491 31.823 0.009 0.000 0.642 133 V HN 0.175 nan 8.190 nan 0.000 0.446 134 I N -0.422 120.013 120.570 -0.224 0.000 2.226 134 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 134 I C 2.352 178.433 176.117 -0.060 0.000 1.100 134 I CA 1.580 62.744 61.300 -0.226 0.000 1.374 134 I CB -0.392 37.302 38.000 -0.510 0.000 1.057 134 I HN 0.256 nan 8.210 nan 0.000 0.413 135 L N 0.025 121.209 121.223 -0.065 0.000 2.079 135 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 135 L C 2.732 179.602 176.870 -0.001 0.000 1.081 135 L CA 1.182 56.010 54.840 -0.020 0.000 0.752 135 L CB -0.616 41.434 42.059 -0.014 0.000 0.896 135 L HN 0.312 nan 8.230 nan 0.000 0.433 136 Q N 0.077 119.877 119.800 0.000 0.000 2.119 136 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 136 Q C 2.099 178.115 176.000 0.027 0.000 0.972 136 Q CA 1.449 57.260 55.803 0.013 0.000 0.847 136 Q CB -0.144 28.602 28.738 0.014 0.000 0.903 136 Q HN 0.595 nan 8.270 nan 0.000 0.433 137 E N 0.186 120.414 120.200 0.046 0.000 2.150 137 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 137 E C 2.115 178.742 176.600 0.045 0.000 0.985 137 E CA 0.486 56.931 56.400 0.075 0.000 0.814 137 E CB -0.026 29.772 29.700 0.164 0.000 0.752 137 E HN 0.275 nan 8.360 nan 0.000 0.466 138 L N 0.571 121.809 121.223 0.026 0.000 2.093 138 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 138 L C 2.676 179.546 176.870 0.001 0.000 1.085 138 L CA 1.107 55.946 54.840 -0.002 0.000 0.755 138 L CB -0.302 41.753 42.059 -0.008 0.000 0.904 138 L HN 0.169 nan 8.230 nan 0.000 0.435 139 Q N 0.075 119.881 119.800 0.011 0.000 2.119 139 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 139 Q C 2.035 178.043 176.000 0.014 0.000 0.972 139 Q CA 1.318 57.130 55.803 0.014 0.000 0.847 139 Q CB 0.206 28.954 28.738 0.016 0.000 0.903 139 Q HN 0.493 nan 8.270 nan 0.000 0.433 140 E N 0.084 120.293 120.200 0.016 0.000 2.028 140 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 140 E C 1.653 178.256 176.600 0.006 0.000 0.988 140 E CA 1.323 57.732 56.400 0.015 0.000 0.799 140 E CB -0.082 29.632 29.700 0.023 0.000 0.755 140 E HN 0.471 nan 8.360 nan 0.000 0.447 141 N N 0.982 119.681 118.700 -0.002 0.000 2.205 141 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 141 N C 1.220 176.710 175.510 -0.032 0.000 1.015 141 N CA 0.942 53.977 53.050 -0.025 0.000 0.862 141 N CB -0.055 38.403 38.487 -0.048 0.000 0.986 141 N HN 0.095 nan 8.380 nan 0.000 0.429 142 D N -0.020 120.368 120.400 -0.019 0.000 2.221 142 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 142 D C 2.151 178.466 176.300 0.025 0.000 0.982 142 D CA 1.282 55.278 54.000 -0.007 0.000 0.857 142 D CB -0.450 40.360 40.800 0.017 0.000 0.934 142 D HN 0.450 nan 8.370 nan 0.000 0.475 143 T N -2.614 111.950 114.554 0.018 0.000 3.055 143 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 143 T C 1.205 175.907 174.700 0.004 0.000 1.111 143 T CA 0.188 62.299 62.100 0.019 0.000 1.118 143 T CB -0.058 68.818 68.868 0.013 0.000 0.909 143 T HN -0.032 nan 8.240 nan 0.000 0.501 144 S N 1.284 116.980 115.700 -0.007 0.000 2.701 144 S HA 0.319 4.789 4.470 -0.000 0.000 0.317 144 S C 1.291 175.859 174.600 -0.053 0.000 1.149 144 S CA -0.670 57.515 58.200 -0.025 0.000 1.052 144 S CB -0.438 62.746 63.200 -0.026 0.000 1.257 144 S HN 0.410 nan 8.310 nan 0.000 0.532 145 M N 3.380 122.911 119.600 -0.115 0.000 2.143 145 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 145 M C 2.518 178.647 176.300 -0.285 0.000 1.071 145 M CA 1.629 56.796 55.300 -0.222 0.000 1.088 145 M CB -0.348 31.860 32.600 -0.654 0.000 1.360 145 M HN 0.678 nan 8.290 nan 0.000 0.404 146 R N 0.712 121.078 120.500 -0.223 0.000 2.066 146 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 146 R C 1.288 177.628 176.300 0.067 0.000 1.131 146 R CA 2.192 58.331 56.100 0.065 0.000 0.955 146 R CB -0.304 30.095 30.300 0.165 0.000 0.851 146 R HN 0.296 nan 8.270 nan 0.000 0.432 147 D N 0.087 120.472 120.400 -0.026 0.000 2.117 147 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 147 D C 1.970 178.226 176.300 -0.073 0.000 0.987 147 D CA 1.106 55.078 54.000 -0.047 0.000 0.829 147 D CB -0.066 40.690 40.800 -0.075 0.000 0.961 147 D HN 0.040 nan 8.370 nan 0.000 0.460 148 V N 0.493 120.303 119.914 -0.173 0.000 2.255 148 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 148 V C 2.528 178.308 176.094 -0.523 0.000 1.051 148 V CA 1.371 63.406 62.300 -0.441 0.000 1.018 148 V CB -0.562 30.902 31.823 -0.598 0.000 0.641 148 V HN 0.108 nan 8.190 nan 0.000 0.445 149 V N -1.166 118.604 119.914 -0.240 0.000 2.407 149 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 149 V C 2.171 178.231 176.094 -0.056 0.000 1.055 149 V CA 1.940 64.180 62.300 -0.100 0.000 1.049 149 V CB -0.959 30.907 31.823 0.072 0.000 0.662 149 V HN 0.430 nan 8.190 nan 0.000 0.455 150 F N 0.707 120.622 119.950 -0.059 0.000 2.325 150 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 150 F C 2.339 178.245 175.800 0.176 0.000 1.090 150 F CA 1.023 59.042 58.000 0.031 0.000 1.392 150 F CB -0.475 38.497 39.000 -0.047 0.000 1.053 150 F HN 0.165 nan 8.300 nan 0.000 0.521 151 N N -0.835 117.972 118.700 0.178 0.000 2.216 151 N HA -0.154 4.585 4.740 -0.000 0.000 0.183 151 N C 1.943 177.598 175.510 0.241 0.000 1.017 151 N CA 1.080 54.214 53.050 0.140 0.000 0.861 151 N CB -0.578 37.907 38.487 -0.004 0.000 0.986 151 N HN 0.369 nan 8.380 nan 0.000 0.428 152 Y N 0.624 120.941 120.300 0.028 0.000 2.145 152 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 152 Y C 2.375 178.270 175.900 -0.009 0.000 1.145 152 Y CA 0.251 58.343 58.100 -0.014 0.000 1.148 152 Y CB -0.172 38.256 38.460 -0.052 0.000 0.981 152 Y HN -0.001 nan 8.280 nan 0.000 0.507 153 L N -0.046 121.264 121.223 0.146 0.000 2.042 153 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 153 L C 1.956 178.804 176.870 -0.037 0.000 1.076 153 L CA 1.959 56.797 54.840 -0.004 0.000 0.749 153 L CB -0.625 41.358 42.059 -0.126 0.000 0.893 153 L HN 0.159 nan 8.230 nan 0.000 0.432 154 H N -0.868 118.256 119.070 0.091 0.000 2.326 154 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 154 H C 2.207 177.616 175.328 0.135 0.000 1.081 154 H CA 1.540 57.705 56.048 0.195 0.000 1.334 154 H CB -0.298 29.616 29.762 0.253 0.000 1.385 154 H HN 0.498 nan 8.280 nan 0.000 0.504 155 A N -0.682 122.269 122.820 0.219 0.000 1.972 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 155 A C 2.387 179.968 177.584 -0.006 0.000 1.169 155 A CA 2.157 54.259 52.037 0.109 0.000 0.635 155 A CB -0.757 18.297 19.000 0.091 0.000 0.810 155 A HN 0.481 nan 8.150 nan 0.000 0.446 156 T N -1.555 112.955 114.554 -0.072 0.000 2.983 156 T HA 0.251 4.601 4.350 -0.000 0.000 0.250 156 T C 2.041 176.556 174.700 -0.307 0.000 1.037 156 T CA 1.397 63.399 62.100 -0.165 0.000 1.142 156 T CB -0.395 68.381 68.868 -0.154 0.000 0.876 156 T HN 0.476 nan 8.240 nan 0.000 0.455 157 A N 0.635 123.182 122.820 -0.455 0.000 1.908 157 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 157 A C 1.227 178.263 177.584 -0.913 0.000 1.181 157 A CA 1.269 52.740 52.037 -0.943 0.000 0.627 157 A CB -0.709 17.655 19.000 -1.060 0.000 0.818 157 A HN 0.582 nan 8.150 nan 0.000 0.445 158 F N 0.255 120.096 119.950 -0.181 0.000 2.837 158 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 158 F C 1.458 177.208 175.800 -0.083 0.000 1.161 158 F CA -0.666 57.276 58.000 -0.098 0.000 1.353 158 F CB -0.651 38.334 39.000 -0.027 0.000 0.951 158 F HN 0.264 nan 8.300 nan 0.000 0.508 159 Q N 0.982 120.775 119.800 -0.012 0.000 2.310 159 Q HA -0.303 4.037 4.340 -0.000 0.000 0.223 159 Q C 2.022 178.025 176.000 0.004 0.000 1.090 159 Q CA 2.247 58.034 55.803 -0.026 0.000 0.968 159 Q CB -0.853 27.838 28.738 -0.078 0.000 1.059 159 Q HN 0.621 nan 8.270 nan 0.000 0.497 160 G N -0.529 108.278 108.800 0.012 0.000 3.690 160 G HA2 0.215 4.175 3.960 -0.000 0.000 0.283 160 G HA3 0.215 4.175 3.960 -0.000 0.000 0.283 160 G C -0.125 174.786 174.900 0.018 0.000 1.057 160 G CA 0.395 45.501 45.100 0.009 0.000 0.821 160 G HN 0.424 nan 8.290 nan 0.000 0.526 161 T N -2.851 111.724 114.554 0.035 0.000 2.936 161 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 161 T C -1.871 172.816 174.700 -0.023 0.000 1.003 161 T CA -1.738 60.368 62.100 0.010 0.000 1.005 161 T CB 2.565 71.448 68.868 0.026 0.000 1.097 161 T HN -0.174 nan 8.240 nan 0.000 0.532 162 P HA 0.094 nan 4.420 nan 0.000 0.230 162 P C 1.179 178.394 177.300 -0.141 0.000 1.158 162 P CA 0.072 63.119 63.100 -0.087 0.000 0.769 162 P CB 0.020 31.655 31.700 -0.108 0.000 0.807 163 L N -0.871 120.222 121.223 -0.218 0.000 2.492 163 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 163 L C 2.000 178.820 176.870 -0.083 0.000 1.132 163 L CA 0.704 55.317 54.840 -0.378 0.000 0.850 163 L CB -1.409 40.104 42.059 -0.911 0.000 0.966 163 L HN -0.115 nan 8.230 nan 0.000 0.454 164 A N -1.505 121.351 122.820 0.060 0.000 2.167 164 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 164 A C 1.091 178.723 177.584 0.081 0.000 1.151 164 A CA 0.118 52.251 52.037 0.160 0.000 0.735 164 A CB -0.367 18.702 19.000 0.116 0.000 0.802 164 A HN 0.497 nan 8.150 nan 0.000 0.467 165 Q N 0.730 120.533 119.800 0.005 0.000 2.306 165 Q HA 0.423 4.762 4.340 -0.000 0.000 0.241 165 Q C 0.303 176.268 176.000 -0.058 0.000 0.948 165 Q CA -0.103 55.687 55.803 -0.020 0.000 0.886 165 Q CB 1.067 29.785 28.738 -0.033 0.000 1.227 165 Q HN 0.496 nan 8.270 nan 0.000 0.457 166 S N -0.105 115.558 115.700 -0.061 0.000 2.669 166 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 166 S C 0.980 175.507 174.600 -0.121 0.000 1.225 166 S CA -0.838 57.299 58.200 -0.105 0.000 0.991 166 S CB 0.940 64.082 63.200 -0.097 0.000 0.987 166 S HN 0.429 nan 8.310 nan 0.000 0.552 167 V N 1.538 121.356 119.914 -0.159 0.000 2.379 167 V HA -0.092 4.027 4.120 -0.000 0.000 0.245 167 V C 2.330 178.300 176.094 -0.208 0.000 1.044 167 V CA 2.073 64.285 62.300 -0.147 0.000 1.036 167 V CB -1.250 30.490 31.823 -0.139 0.000 0.664 167 V HN 0.896 nan 8.190 nan 0.000 0.453 168 E N 0.305 120.273 120.200 -0.387 0.000 2.285 168 E HA 0.324 4.674 4.350 -0.000 0.000 0.194 168 E C 1.116 177.639 176.600 -0.128 0.000 0.997 168 E CA 0.691 56.808 56.400 -0.473 0.000 0.845 168 E CB -0.162 29.110 29.700 -0.712 0.000 0.782 168 E HN 0.625 nan 8.360 nan 0.000 0.491 169 G N 1.133 109.875 108.800 -0.095 0.000 2.756 169 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.678 169 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.678 169 G C -2.716 172.169 174.900 -0.026 0.000 1.349 169 G CA -0.750 44.330 45.100 -0.034 0.000 0.847 169 G HN 0.016 nan 8.290 nan 0.000 0.548 170 P HA 0.359 nan 4.420 nan 0.000 0.276 170 P C 1.187 178.492 177.300 0.008 0.000 1.244 170 P CA 0.186 63.285 63.100 -0.002 0.000 0.801 170 P CB 1.147 32.848 31.700 0.001 0.000 1.006 171 S N 0.446 116.150 115.700 0.008 0.000 2.383 171 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 171 S C 1.764 176.377 174.600 0.022 0.000 1.030 171 S CA 1.462 59.671 58.200 0.015 0.000 1.002 171 S CB -0.986 62.221 63.200 0.011 0.000 0.829 171 S HN 0.540 nan 8.310 nan 0.000 0.467 172 E N 2.199 122.409 120.200 0.015 0.000 2.160 172 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 172 E C 1.762 178.374 176.600 0.019 0.000 0.991 172 E CA 1.600 58.009 56.400 0.015 0.000 0.810 172 E CB -0.599 29.105 29.700 0.008 0.000 0.742 172 E HN 0.752 nan 8.360 nan 0.000 0.466 173 N N -1.042 117.671 118.700 0.023 0.000 2.270 173 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 173 N C 1.573 177.121 175.510 0.064 0.000 1.016 173 N CA 0.874 53.940 53.050 0.027 0.000 0.870 173 N CB 0.235 38.735 38.487 0.022 0.000 0.979 173 N HN 0.035 nan 8.380 nan 0.000 0.431 174 V N 2.254 122.225 119.914 0.094 0.000 2.427 174 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 174 V C 2.161 178.366 176.094 0.185 0.000 1.051 174 V CA 1.569 63.978 62.300 0.181 0.000 1.048 174 V CB -0.428 31.453 31.823 0.096 0.000 0.666 174 V HN 0.431 nan 8.190 nan 0.000 0.456 175 R N 1.642 122.197 120.500 0.092 0.000 2.276 175 R HA -0.019 4.321 4.340 -0.000 0.000 0.196 175 R C 1.901 178.227 176.300 0.042 0.000 0.961 175 R CA 1.036 57.178 56.100 0.071 0.000 1.024 175 R CB -0.266 30.059 30.300 0.041 0.000 0.940 175 R HN 0.624 nan 8.270 nan 0.000 0.480 176 K N 0.375 120.788 120.400 0.021 0.000 2.391 176 K HA 0.197 4.516 4.320 -0.000 0.000 0.197 176 K C 0.282 176.845 176.600 -0.062 0.000 1.087 176 K CA -0.288 55.990 56.287 -0.015 0.000 1.012 176 K CB 0.276 32.769 32.500 -0.012 0.000 0.925 176 K HN -0.026 nan 8.250 nan 0.000 0.547 177 L N 3.787 124.950 121.223 -0.100 0.000 2.601 177 L HA -0.026 4.314 4.340 -0.000 0.000 0.277 177 L C 0.285 176.989 176.870 -0.277 0.000 1.219 177 L CA -0.134 54.574 54.840 -0.219 0.000 0.915 177 L CB 0.417 42.255 42.059 -0.368 0.000 1.160 177 L HN 0.424 nan 8.230 nan 0.000 0.494 178 S N 3.515 119.088 115.700 -0.212 0.000 2.730 178 S HA 0.353 4.823 4.470 -0.000 0.000 0.284 178 S C 0.884 175.360 174.600 -0.206 0.000 1.153 178 S CA -0.876 57.218 58.200 -0.176 0.000 0.995 178 S CB 1.691 64.829 63.200 -0.103 0.000 1.058 178 S HN 0.677 nan 8.310 nan 0.000 0.552 179 R N 0.050 120.462 120.500 -0.148 0.000 2.096 179 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 179 R C 2.263 178.506 176.300 -0.095 0.000 1.127 179 R CA 1.376 57.401 56.100 -0.125 0.000 0.968 179 R CB -1.068 29.185 30.300 -0.079 0.000 0.861 179 R HN 0.830 nan 8.270 nan 0.000 0.440 180 A N 1.309 124.084 122.820 -0.076 0.000 1.908 180 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 180 A C 1.707 179.264 177.584 -0.045 0.000 1.181 180 A CA 1.899 53.905 52.037 -0.051 0.000 0.627 180 A CB -0.569 18.406 19.000 -0.040 0.000 0.818 180 A HN 0.368 nan 8.150 nan 0.000 0.445 181 D N 0.007 120.367 120.400 -0.068 0.000 2.104 181 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 181 D C 2.007 178.288 176.300 -0.033 0.000 0.994 181 D CA 1.274 55.242 54.000 -0.053 0.000 0.830 181 D CB -0.292 40.445 40.800 -0.103 0.000 0.959 181 D HN 0.479 nan 8.370 nan 0.000 0.452 182 L N 0.423 121.588 121.223 -0.096 0.000 2.027 182 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 182 L C 2.590 179.466 176.870 0.010 0.000 1.074 182 L CA 1.162 55.960 54.840 -0.071 0.000 0.745 182 L CB -0.816 41.150 42.059 -0.155 0.000 0.898 182 L HN -0.013 nan 8.230 nan 0.000 0.433 183 T N -0.844 113.697 114.554 -0.021 0.000 2.720 183 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 183 T C 1.776 176.487 174.700 0.018 0.000 1.037 183 T CA 1.712 63.804 62.100 -0.013 0.000 1.144 183 T CB -0.161 68.690 68.868 -0.028 0.000 0.864 183 T HN 0.382 nan 8.240 nan 0.000 0.444 184 E N -0.205 120.016 120.200 0.035 0.000 2.051 184 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 184 E C 2.043 178.701 176.600 0.096 0.000 0.991 184 E CA 0.992 57.422 56.400 0.050 0.000 0.799 184 E CB -0.258 29.470 29.700 0.046 0.000 0.748 184 E HN 0.655 nan 8.360 nan 0.000 0.449 185 Y N 1.193 121.512 120.300 0.031 0.000 2.207 185 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 185 Y C 1.917 177.903 175.900 0.144 0.000 1.156 185 Y CA 1.575 59.758 58.100 0.138 0.000 1.182 185 Y CB -0.147 38.389 38.460 0.127 0.000 0.979 185 Y HN 0.049 nan 8.280 nan 0.000 0.521 186 L N -0.947 120.339 121.223 0.105 0.000 2.017 186 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 186 L C 2.568 179.434 176.870 -0.007 0.000 1.073 186 L CA 1.624 56.404 54.840 -0.099 0.000 0.745 186 L CB -0.769 41.194 42.059 -0.160 0.000 0.894 186 L HN 0.168 nan 8.230 nan 0.000 0.432 187 S N -0.561 115.153 115.700 0.024 0.000 2.359 187 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 187 S C 2.055 176.691 174.600 0.061 0.000 1.035 187 S CA 1.050 59.306 58.200 0.094 0.000 1.018 187 S CB -0.199 63.037 63.200 0.060 0.000 0.876 187 S HN 0.315 nan 8.310 nan 0.000 0.448 188 R N 0.637 121.062 120.500 -0.124 0.000 2.075 188 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 188 R C 1.861 177.826 176.300 -0.558 0.000 1.126 188 R CA 1.318 57.193 56.100 -0.375 0.000 0.963 188 R CB -0.697 29.250 30.300 -0.589 0.000 0.858 188 R HN 0.611 nan 8.270 nan 0.000 0.435 189 H N -2.159 116.800 119.070 -0.185 0.000 2.545 189 H HA 0.116 4.672 4.556 -0.000 0.000 0.283 189 H C 0.444 175.742 175.328 -0.049 0.000 0.997 189 H CA 0.057 55.973 56.048 -0.219 0.000 1.269 189 H CB -0.008 29.481 29.762 -0.456 0.000 1.451 189 H HN 0.165 nan 8.280 nan 0.000 0.508 190 Y N 3.690 123.955 120.300 -0.059 0.000 2.889 190 Y HA 0.055 4.605 4.550 -0.000 0.000 0.367 190 Y C 0.394 176.292 175.900 -0.003 0.000 1.197 190 Y CA -0.436 57.664 58.100 0.002 0.000 1.993 190 Y CB -0.250 38.244 38.460 0.055 0.000 2.112 190 Y HN 0.076 nan 8.280 nan 0.000 0.413 191 K N -1.145 119.255 120.400 -0.001 0.000 2.397 191 K HA 0.722 5.042 4.320 -0.000 0.000 0.253 191 K C 0.548 177.089 176.600 -0.099 0.000 0.932 191 K CA -0.400 55.822 56.287 -0.108 0.000 0.795 191 K CB 1.889 34.104 32.500 -0.476 0.000 1.159 191 K HN 0.193 nan 8.250 nan 0.000 0.424 192 A N 3.742 126.540 122.820 -0.037 0.000 1.853 192 A HA -0.236 4.084 4.320 -0.000 0.000 0.255 192 A C -0.747 176.809 177.584 -0.047 0.000 2.273 192 A CA 2.393 54.419 52.037 -0.019 0.000 0.797 192 A CB -2.242 16.770 19.000 0.020 0.000 0.844 192 A HN 0.810 nan 8.150 nan 0.000 0.520 193 P HA -0.062 nan 4.420 nan 0.000 0.231 193 P C 0.817 178.087 177.300 -0.050 0.000 1.158 193 P CA 1.123 64.192 63.100 -0.052 0.000 0.763 193 P CB -0.044 31.622 31.700 -0.057 0.000 0.805 194 R N -1.497 118.963 120.500 -0.066 0.000 2.437 194 R HA 0.333 4.673 4.340 -0.000 0.000 0.257 194 R C 0.690 176.950 176.300 -0.067 0.000 0.927 194 R CA 0.114 56.175 56.100 -0.065 0.000 1.078 194 R CB 0.086 30.330 30.300 -0.093 0.000 1.161 194 R HN 0.300 nan 8.270 nan 0.000 0.529 195 M N -0.420 119.144 119.600 -0.061 0.000 2.602 195 M HA 0.577 5.057 4.480 -0.000 0.000 0.312 195 M C -0.832 175.439 176.300 -0.048 0.000 1.181 195 M CA -1.239 54.028 55.300 -0.054 0.000 0.910 195 M CB 2.625 35.186 32.600 -0.065 0.000 1.723 195 M HN -0.354 nan 8.290 nan 0.000 0.459 196 V N 2.745 122.650 119.914 -0.015 0.000 2.524 196 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 196 V C -1.049 175.046 176.094 0.002 0.000 1.035 196 V CA -0.687 61.599 62.300 -0.023 0.000 0.867 196 V CB 2.038 33.855 31.823 -0.009 0.000 1.004 196 V HN 0.770 nan 8.190 nan 0.000 0.426 197 L N 5.567 126.725 121.223 -0.109 0.000 2.315 197 L HA 0.794 5.133 4.340 -0.000 0.000 0.283 197 L C 0.328 177.193 176.870 -0.008 0.000 1.089 197 L CA 0.456 55.234 54.840 -0.102 0.000 0.833 197 L CB 0.630 42.502 42.059 -0.311 0.000 1.170 197 L HN 0.778 nan 8.230 nan 0.000 0.442 198 A N 4.545 127.424 122.820 0.097 0.000 2.355 198 A HA 0.993 5.313 4.320 -0.000 0.000 0.324 198 A C -0.774 176.849 177.584 0.065 0.000 1.117 198 A CA 0.008 52.058 52.037 0.022 0.000 0.785 198 A CB 1.429 20.341 19.000 -0.146 0.000 1.254 198 A HN 1.155 nan 8.150 nan 0.000 0.453 199 A N 0.143 122.973 122.820 0.017 0.000 2.594 199 A HA 0.987 5.307 4.320 -0.000 0.000 0.291 199 A C -0.607 176.985 177.584 0.013 0.000 1.105 199 A CA -0.079 51.981 52.037 0.039 0.000 0.694 199 A CB 1.478 20.503 19.000 0.041 0.000 1.291 199 A HN 2.610 nan 8.150 nan 0.000 0.410 200 A N -0.195 122.638 122.820 0.022 0.000 2.513 200 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 200 A C 0.113 177.708 177.584 0.018 0.000 1.052 200 A CA 0.506 52.548 52.037 0.010 0.000 0.714 200 A CB 0.759 19.750 19.000 -0.015 0.000 1.279 200 A HN 2.879 nan 8.150 nan 0.000 0.397 201 G N 0.348 109.159 108.800 0.018 0.000 2.236 201 G HA2 0.472 4.432 3.960 -0.000 0.000 0.231 201 G HA3 0.472 4.432 3.960 -0.000 0.000 0.231 201 G C 0.375 175.288 174.900 0.022 0.000 1.334 201 G CA 0.032 45.144 45.100 0.019 0.000 1.137 201 G HN 1.931 nan 8.290 nan 0.000 0.482 202 G N 0.734 109.548 108.800 0.023 0.000 2.916 202 G HA2 0.629 4.589 3.960 -0.000 0.000 0.280 202 G HA3 0.629 4.589 3.960 -0.000 0.000 0.280 202 G C -0.189 174.726 174.900 0.026 0.000 0.758 202 G CA 0.608 45.722 45.100 0.022 0.000 1.993 202 G HN 1.166 nan 8.290 nan 0.000 0.564 203 L N -0.908 120.332 121.223 0.028 0.000 2.434 203 L HA 0.593 4.932 4.340 -0.000 0.000 0.260 203 L C -0.419 176.472 176.870 0.036 0.000 0.983 203 L CA -1.116 53.742 54.840 0.029 0.000 0.820 203 L CB 2.131 44.206 42.059 0.027 0.000 1.361 203 L HN 0.065 nan 8.230 nan 0.000 0.410 204 E N -0.244 119.978 120.200 0.036 0.000 2.231 204 E HA 0.160 4.510 4.350 -0.000 0.000 0.277 204 E C 0.026 176.666 176.600 0.066 0.000 0.999 204 E CA -0.544 55.888 56.400 0.054 0.000 0.827 204 E CB 1.678 31.405 29.700 0.045 0.000 1.101 204 E HN 0.666 nan 8.360 nan 0.000 0.393 205 H N 3.562 122.637 119.070 0.008 0.000 2.426 205 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 205 H C 1.657 176.992 175.328 0.013 0.000 1.107 205 H CA 1.967 58.019 56.048 0.007 0.000 1.298 205 H CB 0.366 30.128 29.762 -0.000 0.000 1.377 205 H HN 0.412 nan 8.280 nan 0.000 0.519 206 R N -0.163 120.380 120.500 0.072 0.000 2.081 206 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 206 R C 2.491 178.779 176.300 -0.019 0.000 1.131 206 R CA 1.489 57.608 56.100 0.032 0.000 0.960 206 R CB -0.084 30.247 30.300 0.052 0.000 0.856 206 R HN 0.511 nan 8.270 nan 0.000 0.436 207 Q N 0.762 120.554 119.800 -0.012 0.000 2.045 207 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 207 Q C 2.322 178.307 176.000 -0.026 0.000 0.991 207 Q CA 1.354 57.154 55.803 -0.005 0.000 0.851 207 Q CB -0.415 28.327 28.738 0.008 0.000 0.911 207 Q HN 0.412 nan 8.270 nan 0.000 0.418 208 L N 0.448 121.619 121.223 -0.087 0.000 2.043 208 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 208 L C 2.502 179.295 176.870 -0.127 0.000 1.075 208 L CA 1.001 55.768 54.840 -0.122 0.000 0.752 208 L CB -0.390 41.527 42.059 -0.237 0.000 0.891 208 L HN 0.284 nan 8.230 nan 0.000 0.432 209 L N -0.584 120.528 121.223 -0.185 0.000 1.994 209 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 209 L C 2.275 179.135 176.870 -0.016 0.000 1.071 209 L CA 1.591 56.372 54.840 -0.099 0.000 0.745 209 L CB -0.475 41.549 42.059 -0.058 0.000 0.892 209 L HN 0.314 nan 8.230 nan 0.000 0.431 210 D N 0.018 120.415 120.400 -0.005 0.000 2.106 210 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 210 D C 2.286 178.609 176.300 0.039 0.000 0.997 210 D CA 1.328 55.336 54.000 0.014 0.000 0.834 210 D CB -0.350 40.458 40.800 0.014 0.000 0.956 210 D HN 0.261 nan 8.370 nan 0.000 0.448 211 L N 0.454 121.722 121.223 0.076 0.000 2.083 211 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 211 L C 2.498 179.525 176.870 0.261 0.000 1.083 211 L CA 1.144 56.094 54.840 0.184 0.000 0.752 211 L CB -0.406 41.772 42.059 0.200 0.000 0.899 211 L HN -0.011 nan 8.230 nan 0.000 0.433 212 A N -0.980 121.949 122.820 0.182 0.000 1.898 212 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 212 A C 2.290 180.009 177.584 0.225 0.000 1.181 212 A CA 1.249 53.422 52.037 0.226 0.000 0.620 212 A CB -0.319 18.697 19.000 0.027 0.000 0.819 212 A HN 0.353 nan 8.150 nan 0.000 0.442 213 Q N -0.448 119.418 119.800 0.109 0.000 2.123 213 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 213 Q C 2.084 178.100 176.000 0.026 0.000 0.966 213 Q CA 1.682 57.526 55.803 0.069 0.000 0.845 213 Q CB -0.249 28.507 28.738 0.029 0.000 0.907 213 Q HN 0.798 nan 8.270 nan 0.000 0.439 214 K N -0.294 120.086 120.400 -0.034 0.000 2.026 214 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 214 K C 1.109 177.506 176.600 -0.338 0.000 1.048 214 K CA 1.534 57.680 56.287 -0.234 0.000 0.929 214 K CB 0.009 32.284 32.500 -0.375 0.000 0.713 214 K HN 0.271 nan 8.250 nan 0.000 0.439 215 H N -2.511 116.583 119.070 0.039 0.000 2.705 215 H HA 0.172 4.728 4.556 -0.000 0.000 0.269 215 H C 0.318 175.481 175.328 -0.275 0.000 0.998 215 H CA 0.111 56.089 56.048 -0.116 0.000 1.193 215 H CB 0.558 30.204 29.762 -0.194 0.000 1.485 215 H HN 0.102 nan 8.280 nan 0.000 0.521 216 F N -0.449 119.563 119.950 0.102 0.000 2.706 216 F HA 0.197 4.724 4.527 -0.000 0.000 0.308 216 F C 1.020 176.851 175.800 0.052 0.000 1.095 216 F CA -0.199 57.847 58.000 0.077 0.000 1.244 216 F CB 0.817 39.859 39.000 0.069 0.000 1.063 216 F HN -0.136 nan 8.300 nan 0.000 0.582 217 S N 0.411 116.209 115.700 0.163 0.000 2.481 217 S HA 0.435 4.905 4.470 -0.000 0.000 0.282 217 S C 0.859 175.502 174.600 0.073 0.000 1.243 217 S CA 0.966 59.227 58.200 0.100 0.000 1.078 217 S CB -0.069 63.163 63.200 0.054 0.000 0.916 217 S HN 0.681 nan 8.310 nan 0.000 0.495 218 G N 3.857 112.709 108.800 0.086 0.000 2.456 218 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 218 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 218 G C -0.113 174.850 174.900 0.106 0.000 1.004 218 G CA -0.141 45.001 45.100 0.070 0.000 0.791 218 G HN 0.596 nan 8.290 nan 0.000 0.537 219 L N -0.269 121.042 121.223 0.147 0.000 2.884 219 L HA 0.536 4.876 4.340 -0.000 0.000 0.199 219 L C 2.480 179.491 176.870 0.235 0.000 1.828 219 L CA 0.250 55.215 54.840 0.208 0.000 2.124 219 L CB -0.071 42.106 42.059 0.196 0.000 2.736 219 L HN 0.115 nan 8.230 nan 0.000 0.592 220 S N 0.030 115.848 115.700 0.198 0.000 2.475 220 S HA -0.278 4.192 4.470 -0.000 0.000 0.263 220 S C 1.623 176.310 174.600 0.145 0.000 1.079 220 S CA 1.593 59.865 58.200 0.121 0.000 1.029 220 S CB -0.839 62.322 63.200 -0.066 0.000 0.811 220 S HN 0.801 nan 8.310 nan 0.000 0.489 221 G N 0.234 109.105 108.800 0.119 0.000 2.812 221 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 221 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 221 G C 0.660 175.618 174.900 0.096 0.000 1.287 221 G CA 1.418 46.570 45.100 0.087 0.000 0.796 221 G HN 0.579 nan 8.290 nan 0.000 0.649 222 T N 0.322 114.934 114.554 0.097 0.000 3.477 222 T HA 0.534 4.884 4.350 -0.000 0.000 0.347 222 T C -0.698 174.077 174.700 0.124 0.000 1.567 222 T CA -0.153 61.994 62.100 0.077 0.000 1.169 222 T CB 0.049 68.935 68.868 0.030 0.000 1.196 222 T HN 0.436 nan 8.240 nan 0.000 0.768 223 Y N 1.306 121.609 120.300 0.005 0.000 2.396 223 Y HA 0.148 4.698 4.550 -0.000 0.000 0.206 223 Y C 0.334 176.233 175.900 -0.001 0.000 2.078 223 Y CA -0.412 57.690 58.100 0.002 0.000 1.032 223 Y CB 0.237 38.701 38.460 0.006 0.000 2.830 223 Y HN 0.507 nan 8.280 nan 0.000 0.315 224 D N 1.130 121.662 120.400 0.220 0.000 3.911 224 D HA -0.366 4.274 4.640 -0.000 0.000 0.184 224 D C 0.366 176.714 176.300 0.080 0.000 0.769 224 D CA 2.068 56.082 54.000 0.023 0.000 0.856 224 D CB -1.226 39.543 40.800 -0.052 0.000 0.405 224 D HN 0.828 nan 8.370 nan 0.000 0.331 225 E N -0.817 119.409 120.200 0.043 0.000 3.454 225 E HA -0.221 4.129 4.350 -0.000 0.000 0.262 225 E C -0.241 176.377 176.600 0.031 0.000 1.466 225 E CA 1.569 57.993 56.400 0.039 0.000 2.118 225 E CB -1.174 28.555 29.700 0.048 0.000 2.041 225 E HN 0.692 nan 8.360 nan 0.000 0.490 226 D N 0.146 120.565 120.400 0.032 0.000 2.389 226 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 226 D C 0.151 176.467 176.300 0.026 0.000 1.128 226 D CA 1.499 55.514 54.000 0.024 0.000 0.884 226 D CB 1.016 41.828 40.800 0.021 0.000 1.194 226 D HN 0.760 nan 8.370 nan 0.000 0.441 227 A N 2.164 124.994 122.820 0.016 0.000 4.541 227 A HA -0.140 4.180 4.320 -0.000 0.000 0.157 227 A C -0.309 177.267 177.584 -0.013 0.000 1.247 227 A CA -0.112 51.930 52.037 0.008 0.000 1.377 227 A CB -1.497 17.513 19.000 0.015 0.000 0.817 227 A HN 0.308 nan 8.150 nan 0.000 0.691 228 V N 2.143 122.050 119.914 -0.012 0.000 2.257 228 V HA 0.512 4.632 4.120 -0.000 0.000 0.269 228 V C -1.539 174.560 176.094 0.008 0.000 1.040 228 V CA -0.758 61.526 62.300 -0.026 0.000 0.813 228 V CB 0.345 32.143 31.823 -0.041 0.000 1.065 228 V HN 0.499 nan 8.190 nan 0.000 0.457 229 P HA 0.627 nan 4.420 nan 0.000 0.280 229 P C 0.228 177.583 177.300 0.092 0.000 1.272 229 P CA -0.332 62.803 63.100 0.059 0.000 0.819 229 P CB 0.828 32.571 31.700 0.072 0.000 1.122 230 T N -0.613 113.991 114.554 0.083 0.000 2.902 230 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 230 T C 0.093 174.846 174.700 0.087 0.000 1.048 230 T CA -0.688 61.469 62.100 0.095 0.000 0.941 230 T CB 0.191 69.097 68.868 0.063 0.000 1.432 230 T HN 0.172 nan 8.240 nan 0.000 0.586 231 L N 1.901 123.151 121.223 0.045 0.000 2.307 231 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 231 L C 0.416 177.270 176.870 -0.025 0.000 1.023 231 L CA -0.760 54.054 54.840 -0.043 0.000 0.810 231 L CB 1.606 43.593 42.059 -0.120 0.000 1.231 231 L HN 0.786 nan 8.230 nan 0.000 0.423 232 S N 3.153 118.831 115.700 -0.038 0.000 2.565 232 S HA 0.537 5.007 4.470 -0.000 0.000 0.274 232 S C -2.373 172.212 174.600 -0.025 0.000 1.309 232 S CA -1.287 56.904 58.200 -0.016 0.000 1.043 232 S CB 0.794 63.988 63.200 -0.010 0.000 0.939 232 S HN 0.327 nan 8.310 nan 0.000 0.504 233 P HA 0.265 nan 4.420 nan 0.000 0.270 233 P C -1.005 176.301 177.300 0.011 0.000 1.223 233 P CA -0.539 62.572 63.100 0.019 0.000 0.785 233 P CB 0.220 31.948 31.700 0.047 0.000 0.923 234 C N 2.497 121.810 119.300 0.022 0.000 2.293 234 C HA 0.354 4.814 4.460 -0.000 0.000 0.323 234 C C 0.668 175.764 174.990 0.177 0.000 1.240 234 C CA -0.682 58.359 59.018 0.040 0.000 1.497 234 C CB -0.313 27.360 27.740 -0.112 0.000 2.171 234 C HN 0.584 nan 8.230 nan 0.000 0.465 235 R N 2.591 123.187 120.500 0.160 0.000 2.502 235 R HA 0.093 4.433 4.340 -0.000 0.000 0.292 235 R C -0.636 175.836 176.300 0.286 0.000 0.998 235 R CA 0.155 56.368 56.100 0.189 0.000 1.056 235 R CB 0.258 30.623 30.300 0.109 0.000 0.939 235 R HN 0.703 nan 8.270 nan 0.000 0.411 236 F N 4.224 124.262 119.950 0.147 0.000 2.396 236 F HA 0.192 4.719 4.527 -0.000 0.000 0.343 236 F C 0.424 176.215 175.800 -0.015 0.000 1.104 236 F CA 0.183 58.210 58.000 0.046 0.000 1.161 236 F CB 1.606 40.615 39.000 0.014 0.000 1.146 236 F HN 0.586 nan 8.300 nan 0.000 0.522 237 T N 2.946 117.112 114.554 -0.646 0.000 3.252 237 T HA 0.381 4.731 4.350 -0.000 0.000 0.233 237 T C 0.323 174.789 174.700 -0.389 0.000 0.975 237 T CA 0.462 62.332 62.100 -0.384 0.000 1.318 237 T CB -0.490 68.201 68.868 -0.295 0.000 1.014 237 T HN 1.080 nan 8.240 nan 0.000 0.418 238 G N 1.658 110.079 108.800 -0.633 0.000 2.826 238 G HA2 0.223 4.182 3.960 -0.000 0.000 0.623 238 G HA3 0.223 4.182 3.960 -0.000 0.000 0.623 238 G C -0.121 174.669 174.900 -0.185 0.000 1.127 238 G CA -0.180 44.812 45.100 -0.179 0.000 1.165 238 G HN 0.974 nan 8.290 nan 0.000 0.504 239 S N 0.383 115.957 115.700 -0.209 0.000 3.047 239 S HA 0.839 5.309 4.470 -0.000 0.000 0.308 239 S C -0.750 173.743 174.600 -0.179 0.000 1.245 239 S CA -0.088 57.898 58.200 -0.357 0.000 1.109 239 S CB 2.105 65.130 63.200 -0.291 0.000 1.417 239 S HN 1.659 nan 8.310 nan 0.000 0.555 240 Q N -0.197 119.502 119.800 -0.169 0.000 2.320 240 Q HA 0.705 5.045 4.340 -0.000 0.000 0.272 240 Q C -2.231 173.731 176.000 -0.063 0.000 1.023 240 Q CA -0.665 55.122 55.803 -0.026 0.000 0.855 240 Q CB 2.145 30.940 28.738 0.094 0.000 1.367 240 Q HN 0.812 nan 8.270 nan 0.000 0.406 241 I N 3.245 123.791 120.570 -0.041 0.000 2.447 241 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 241 I C -1.599 174.506 176.117 -0.021 0.000 1.023 241 I CA -0.598 60.643 61.300 -0.098 0.000 1.083 241 I CB 1.045 38.922 38.000 -0.204 0.000 1.245 241 I HN 0.754 nan 8.210 nan 0.000 0.434 242 C N 6.161 125.457 119.300 -0.006 0.000 2.301 242 C HA 0.373 4.833 4.460 -0.000 0.000 0.323 242 C C -0.127 174.946 174.990 0.138 0.000 1.265 242 C CA -0.455 58.620 59.018 0.095 0.000 1.503 242 C CB 0.228 28.023 27.740 0.091 0.000 2.195 242 C HN 0.729 nan 8.230 nan 0.000 0.477 243 H N 2.669 121.827 119.070 0.147 0.000 2.643 243 H HA 0.408 4.964 4.556 -0.000 0.000 0.259 243 H C 0.394 175.909 175.328 0.312 0.000 1.298 243 H CA -0.698 55.479 56.048 0.215 0.000 1.301 243 H CB 0.084 30.024 29.762 0.297 0.000 1.422 243 H HN 0.597 nan 8.280 nan 0.000 0.521 244 R N 2.858 123.594 120.500 0.394 0.000 2.449 244 R HA 0.052 4.392 4.340 -0.000 0.000 0.296 244 R C -0.755 175.714 176.300 0.283 0.000 1.047 244 R CA 0.319 56.577 56.100 0.263 0.000 1.018 244 R CB 0.337 30.733 30.300 0.161 0.000 0.962 244 R HN 0.581 nan 8.270 nan 0.000 0.428 245 E N 3.778 124.063 120.200 0.142 0.000 2.646 245 E HA 0.093 4.442 4.350 -0.000 0.000 0.336 245 E C -0.939 175.646 176.600 -0.025 0.000 1.027 245 E CA -0.302 56.137 56.400 0.065 0.000 0.765 245 E CB 0.657 30.356 29.700 -0.002 0.000 1.545 245 E HN 0.619 nan 8.360 nan 0.000 0.382 246 D N 1.349 121.745 120.400 -0.007 0.000 2.378 246 D HA -0.024 4.616 4.640 -0.000 0.000 0.222 246 D C 1.595 177.860 176.300 -0.059 0.000 0.980 246 D CA 0.962 54.936 54.000 -0.042 0.000 0.907 246 D CB 0.187 40.963 40.800 -0.040 0.000 0.899 246 D HN 0.600 nan 8.370 nan 0.000 0.527 247 G N 0.100 108.872 108.800 -0.047 0.000 2.421 247 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 247 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 247 G C 0.785 175.643 174.900 -0.070 0.000 1.143 247 G CA -0.070 45.002 45.100 -0.047 0.000 0.784 247 G HN 0.219 nan 8.290 nan 0.000 0.541 248 L N 1.369 122.523 121.223 -0.114 0.000 2.426 248 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 248 L C -0.931 175.886 176.870 -0.088 0.000 1.169 248 L CA -1.435 53.322 54.840 -0.138 0.000 0.836 248 L CB 1.271 43.160 42.059 -0.282 0.000 1.112 248 L HN 0.025 nan 8.230 nan 0.000 0.465 249 P HA 0.092 nan 4.420 nan 0.000 0.235 249 P C -0.117 177.199 177.300 0.026 0.000 1.177 249 P CA 0.735 63.829 63.100 -0.010 0.000 0.785 249 P CB 0.685 32.386 31.700 0.001 0.000 0.885 250 L N -0.546 120.695 121.223 0.030 0.000 2.422 250 L HA 0.673 5.013 4.340 -0.000 0.000 0.264 250 L C -0.165 176.757 176.870 0.087 0.000 0.984 250 L CA -1.376 53.505 54.840 0.069 0.000 0.819 250 L CB 2.240 44.343 42.059 0.073 0.000 1.330 250 L HN -0.250 nan 8.230 nan 0.000 0.410 251 A N 0.762 123.639 122.820 0.096 0.000 2.327 251 A HA 0.615 4.935 4.320 -0.000 0.000 0.283 251 A C -1.084 176.567 177.584 0.110 0.000 1.127 251 A CA -0.131 51.971 52.037 0.108 0.000 0.810 251 A CB 0.128 19.200 19.000 0.120 0.000 1.066 251 A HN 0.740 nan 8.150 nan 0.000 0.492 252 H N -0.178 118.906 119.070 0.023 0.000 2.489 252 H HA 0.616 5.172 4.556 -0.000 0.000 0.343 252 H C -0.779 174.529 175.328 -0.035 0.000 1.086 252 H CA -0.124 55.948 56.048 0.040 0.000 1.198 252 H CB 1.761 31.639 29.762 0.193 0.000 1.490 252 H HN 0.387 nan 8.280 nan 0.000 0.504 253 V N 1.985 121.766 119.914 -0.221 0.000 2.760 253 V HA 0.767 4.887 4.120 -0.000 0.000 0.309 253 V C -0.735 175.202 176.094 -0.261 0.000 1.077 253 V CA -0.844 61.249 62.300 -0.345 0.000 0.910 253 V CB 1.907 33.248 31.823 -0.804 0.000 1.008 253 V HN 0.919 nan 8.190 nan 0.000 0.424 254 A N 4.979 127.755 122.820 -0.074 0.000 2.375 254 A HA 0.910 5.230 4.320 -0.000 0.000 0.295 254 A C -1.211 176.417 177.584 0.074 0.000 1.066 254 A CA -0.409 51.628 52.037 0.000 0.000 0.722 254 A CB 1.223 20.060 19.000 -0.272 0.000 1.206 254 A HN 1.022 nan 8.150 nan 0.000 0.435 255 I N 1.868 122.559 120.570 0.202 0.000 2.545 255 I HA 0.866 5.036 4.170 -0.000 0.000 0.292 255 I C -0.408 175.900 176.117 0.318 0.000 1.040 255 I CA -0.393 61.060 61.300 0.255 0.000 1.068 255 I CB 1.865 40.039 38.000 0.289 0.000 1.251 255 I HN 0.989 nan 8.210 nan 0.000 0.424 256 A N 6.397 129.370 122.820 0.255 0.000 2.589 256 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 256 A C -1.149 176.497 177.584 0.102 0.000 1.062 256 A CA -0.400 51.738 52.037 0.169 0.000 0.686 256 A CB 1.335 20.509 19.000 0.289 0.000 1.282 256 A HN 0.965 nan 8.150 nan 0.000 0.404 257 V N -0.847 118.975 119.914 -0.154 0.000 3.234 257 V HA 0.719 4.839 4.120 -0.000 0.000 0.317 257 V C 0.317 176.048 176.094 -0.605 0.000 1.081 257 V CA -0.641 61.451 62.300 -0.345 0.000 1.037 257 V CB 1.252 32.789 31.823 -0.477 0.000 1.148 257 V HN 1.018 nan 8.190 nan 0.000 0.453 258 E N 0.652 120.230 120.200 -1.036 0.000 2.259 258 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 258 E C 0.193 176.529 176.600 -0.441 0.000 1.037 258 E CA -0.022 55.804 56.400 -0.957 0.000 0.854 258 E CB 0.793 29.817 29.700 -1.127 0.000 1.051 258 E HN 1.087 nan 8.360 nan 0.000 0.409 259 G N 4.383 112.996 108.800 -0.312 0.000 2.511 259 G HA2 0.487 4.447 3.960 -0.000 0.000 0.316 259 G HA3 0.487 4.447 3.960 -0.000 0.000 0.316 259 G C -2.557 172.216 174.900 -0.213 0.000 1.210 259 G CA -1.306 43.576 45.100 -0.363 0.000 0.969 259 G HN 0.485 nan 8.290 nan 0.000 0.492 260 P HA 0.337 nan 4.420 nan 0.000 0.280 260 P C 0.564 177.827 177.300 -0.061 0.000 1.272 260 P CA -0.226 62.810 63.100 -0.106 0.000 0.819 260 P CB 1.138 32.684 31.700 -0.256 0.000 1.122 261 G N -0.822 108.021 108.800 0.070 0.000 2.570 261 G HA2 0.024 3.984 3.960 -0.000 0.000 0.276 261 G HA3 0.024 3.984 3.960 -0.000 0.000 0.276 261 G C 0.197 175.163 174.900 0.109 0.000 1.346 261 G CA -0.533 44.613 45.100 0.077 0.000 1.034 261 G HN 0.447 nan 8.290 nan 0.000 0.512 262 W N -0.068 121.318 121.300 0.143 0.000 2.301 262 W HA -0.134 4.526 4.660 -0.000 0.000 0.325 262 W C 3.012 179.724 176.519 0.322 0.000 1.250 262 W CA 2.045 59.501 57.345 0.186 0.000 1.261 262 W CB -0.578 28.935 29.460 0.089 0.000 1.157 262 W HN 0.518 nan 8.180 nan 0.000 0.473 263 A N -0.967 122.173 122.820 0.534 0.000 1.917 263 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 263 A C 1.106 178.877 177.584 0.312 0.000 1.182 263 A CA 1.288 53.574 52.037 0.415 0.000 0.633 263 A CB -1.279 17.890 19.000 0.281 0.000 0.819 263 A HN 0.316 nan 8.150 nan 0.000 0.448 264 H N 0.332 119.524 119.070 0.204 0.000 3.125 264 H HA 0.049 4.605 4.556 -0.000 0.000 0.310 264 H C -1.563 173.846 175.328 0.135 0.000 0.980 264 H CA -0.852 55.281 56.048 0.142 0.000 1.422 264 H CB 0.915 30.742 29.762 0.108 0.000 1.432 264 H HN 0.096 nan 8.280 nan 0.000 0.577 265 P HA -0.131 nan 4.420 nan 0.000 0.220 265 P C 0.658 178.096 177.300 0.230 0.000 1.148 265 P CA 1.285 64.487 63.100 0.169 0.000 0.803 265 P CB 0.143 31.888 31.700 0.075 0.000 0.782 266 D N -2.172 118.442 120.400 0.358 0.000 2.338 266 D HA -0.069 4.571 4.640 -0.000 0.000 0.239 266 D C 1.191 177.518 176.300 0.045 0.000 1.095 266 D CA 0.219 54.343 54.000 0.207 0.000 0.888 266 D CB -1.228 39.713 40.800 0.236 0.000 0.899 266 D HN 0.025 nan 8.370 nan 0.000 0.525 267 N N 0.105 118.841 118.700 0.060 0.000 2.396 267 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 267 N C 1.584 177.091 175.510 -0.005 0.000 1.028 267 N CA 0.402 53.435 53.050 -0.027 0.000 0.893 267 N CB 0.379 38.879 38.487 0.022 0.000 0.967 267 N HN 0.176 nan 8.380 nan 0.000 0.440 268 V N 1.480 121.432 119.914 0.064 0.000 2.270 268 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 268 V C 2.490 178.609 176.094 0.042 0.000 1.043 268 V CA 1.807 64.145 62.300 0.064 0.000 1.014 268 V CB -0.943 30.961 31.823 0.135 0.000 0.645 268 V HN 0.226 nan 8.190 nan 0.000 0.447 269 A N -0.356 122.495 122.820 0.052 0.000 1.972 269 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 269 A C 2.228 179.830 177.584 0.030 0.000 1.169 269 A CA 1.666 53.733 52.037 0.049 0.000 0.635 269 A CB -0.534 18.505 19.000 0.065 0.000 0.810 269 A HN 0.512 nan 8.150 nan 0.000 0.446 270 L N -0.997 120.217 121.223 -0.016 0.000 2.056 270 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 270 L C 2.793 179.661 176.870 -0.004 0.000 1.078 270 L CA 1.005 55.819 54.840 -0.044 0.000 0.749 270 L CB -0.455 41.490 42.059 -0.189 0.000 0.901 270 L HN 0.377 nan 8.230 nan 0.000 0.433 271 Q N -0.447 119.344 119.800 -0.015 0.000 2.167 271 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 271 Q C 2.369 178.386 176.000 0.028 0.000 0.970 271 Q CA 1.131 56.935 55.803 0.001 0.000 0.855 271 Q CB -0.239 28.480 28.738 -0.032 0.000 0.911 271 Q HN 0.389 nan 8.270 nan 0.000 0.438 272 V N 0.968 120.901 119.914 0.032 0.000 2.307 272 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 272 V C 2.370 178.496 176.094 0.052 0.000 1.045 272 V CA 1.742 64.066 62.300 0.040 0.000 1.024 272 V CB -1.016 30.831 31.823 0.040 0.000 0.651 272 V HN 0.299 nan 8.190 nan 0.000 0.449 273 A N -0.061 122.797 122.820 0.064 0.000 1.902 273 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 273 A C 2.077 179.722 177.584 0.101 0.000 1.181 273 A CA 2.181 54.267 52.037 0.081 0.000 0.623 273 A CB -0.845 18.221 19.000 0.108 0.000 0.818 273 A HN 0.671 nan 8.150 nan 0.000 0.443 274 N N -0.135 118.633 118.700 0.114 0.000 2.120 274 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 274 N C 2.027 177.617 175.510 0.134 0.000 1.024 274 N CA 0.961 54.096 53.050 0.141 0.000 0.852 274 N CB -0.215 38.348 38.487 0.127 0.000 1.003 274 N HN 0.492 nan 8.380 nan 0.000 0.424 275 A N 1.524 124.405 122.820 0.102 0.000 1.908 275 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 275 A C 2.097 179.722 177.584 0.068 0.000 1.181 275 A CA 1.084 53.175 52.037 0.090 0.000 0.627 275 A CB -0.718 18.319 19.000 0.061 0.000 0.818 275 A HN 0.222 nan 8.150 nan 0.000 0.445 276 I N -0.232 120.372 120.570 0.057 0.000 2.194 276 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 276 I C 2.269 178.414 176.117 0.046 0.000 1.093 276 I CA 1.495 62.818 61.300 0.039 0.000 1.355 276 I CB -0.358 37.659 38.000 0.029 0.000 1.046 276 I HN 0.333 nan 8.210 nan 0.000 0.413 277 I N -0.072 120.538 120.570 0.067 0.000 2.353 277 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 277 I C 1.786 178.022 176.117 0.199 0.000 1.119 277 I CA 0.861 62.206 61.300 0.074 0.000 1.417 277 I CB -0.958 37.063 38.000 0.036 0.000 1.078 277 I HN 0.487 nan 8.210 nan 0.000 0.421 278 G N 1.201 110.120 108.800 0.198 0.000 2.550 278 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.277 278 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.277 278 G C -0.184 174.912 174.900 0.327 0.000 1.190 278 G CA 0.593 45.793 45.100 0.167 0.000 0.971 278 G HN 0.742 nan 8.290 nan 0.000 0.559 279 H N -2.768 116.374 119.070 0.119 0.000 3.008 279 H HA 0.784 5.340 4.556 -0.000 0.000 0.354 279 H C -0.959 174.038 175.328 -0.552 0.000 1.252 279 H CA -0.720 55.165 56.048 -0.271 0.000 1.117 279 H CB 1.618 31.368 29.762 -0.020 0.000 1.857 279 H HN 1.310 nan 8.280 nan 0.000 0.547 280 Y N 0.334 119.930 120.300 -1.173 0.000 2.597 280 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 280 Y C -1.911 173.356 175.900 -1.054 0.000 1.097 280 Y CA -0.936 56.449 58.100 -1.192 0.000 1.037 280 Y CB 2.736 40.597 38.460 -0.997 0.000 1.305 280 Y HN 1.080 nan 8.280 nan 0.000 0.463 281 D N 0.978 120.018 120.400 -2.267 0.000 2.717 281 D HA 0.237 4.877 4.640 -0.000 0.000 0.223 281 D C 0.213 175.604 176.300 -1.516 0.000 1.240 281 D CA -0.293 52.851 54.000 -1.427 0.000 0.801 281 D CB 1.243 41.480 40.800 -0.939 0.000 1.556 281 D HN 0.768 nan 8.370 nan 0.000 0.462 282 C N 0.957 119.807 119.300 -0.751 0.000 2.443 282 C HA 0.039 4.499 4.460 -0.000 0.000 0.290 282 C C 1.795 176.650 174.990 -0.225 0.000 1.476 282 C CA 1.086 59.869 59.018 -0.391 0.000 1.772 282 C CB -1.951 25.706 27.740 -0.139 0.000 1.714 282 C HN 0.645 nan 8.230 nan 0.000 0.562 283 T N -4.789 109.648 114.554 -0.196 0.000 3.122 283 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 283 T C 0.041 174.809 174.700 0.113 0.000 1.067 283 T CA -0.134 61.956 62.100 -0.016 0.000 0.966 283 T CB -0.524 68.353 68.868 0.014 0.000 1.002 283 T HN 0.458 nan 8.240 nan 0.000 0.542 284 Y N 2.418 122.606 120.300 -0.188 0.000 2.425 284 Y HA 0.579 5.129 4.550 -0.000 0.000 0.331 284 Y C 1.341 177.231 175.900 -0.016 0.000 1.157 284 Y CA -1.361 56.681 58.100 -0.095 0.000 1.372 284 Y CB 0.161 38.566 38.460 -0.092 0.000 1.253 284 Y HN 0.270 nan 8.280 nan 0.000 0.536 285 G N 0.460 109.344 108.800 0.140 0.000 2.507 285 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 285 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 285 G C 0.064 175.037 174.900 0.122 0.000 1.189 285 G CA -0.102 45.055 45.100 0.096 0.000 0.859 285 G HN 1.124 nan 8.290 nan 0.000 0.542 286 G N -0.955 107.907 108.800 0.102 0.000 3.429 286 G HA2 0.304 4.264 3.960 -0.000 0.000 0.605 286 G HA3 0.304 4.264 3.960 -0.000 0.000 0.605 286 G C 0.638 175.608 174.900 0.117 0.000 0.973 286 G CA 0.162 45.325 45.100 0.106 0.000 0.774 286 G HN 1.493 nan 8.290 nan 0.000 0.422 287 G N 1.446 110.256 108.800 0.017 0.000 2.534 287 G HA2 0.612 4.572 3.960 -0.000 0.000 0.220 287 G HA3 0.612 4.572 3.960 -0.000 0.000 0.220 287 G C 1.941 176.783 174.900 -0.096 0.000 1.699 287 G CA 1.533 46.636 45.100 0.006 0.000 0.769 287 G HN 1.875 nan 8.290 nan 0.000 0.632 288 A N 0.408 123.094 122.820 -0.223 0.000 1.978 288 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 288 A C 1.927 179.401 177.584 -0.183 0.000 1.170 288 A CA 1.957 53.839 52.037 -0.259 0.000 0.636 288 A CB -0.827 17.955 19.000 -0.363 0.000 0.810 288 A HN 0.643 nan 8.150 nan 0.000 0.448 289 H N -1.224 117.850 119.070 0.008 0.000 2.539 289 H HA 0.357 4.912 4.556 -0.000 0.000 0.269 289 H C 0.007 175.341 175.328 0.010 0.000 0.980 289 H CA -0.601 55.450 56.048 0.006 0.000 1.152 289 H CB -0.045 29.721 29.762 0.008 0.000 1.407 289 H HN 0.319 nan 8.280 nan 0.000 0.564 290 L N 1.041 122.322 121.223 0.096 0.000 2.525 290 L HA -0.093 4.247 4.340 -0.000 0.000 0.278 290 L C 1.234 178.135 176.870 0.052 0.000 1.218 290 L CA -0.162 54.725 54.840 0.079 0.000 0.878 290 L CB 0.853 42.963 42.059 0.085 0.000 1.127 290 L HN 0.300 nan 8.230 nan 0.000 0.492 291 S N 1.105 116.830 115.700 0.042 0.000 2.351 291 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 291 S C 1.028 175.637 174.600 0.016 0.000 1.035 291 S CA 1.165 59.379 58.200 0.024 0.000 1.031 291 S CB -0.147 63.062 63.200 0.015 0.000 0.928 291 S HN 0.781 nan 8.310 nan 0.000 0.433 292 S N 2.943 118.658 115.700 0.024 0.000 2.596 292 S HA 0.051 4.521 4.470 -0.000 0.000 0.298 292 S C -1.744 172.854 174.600 -0.003 0.000 1.255 292 S CA -1.263 56.951 58.200 0.022 0.000 1.083 292 S CB 0.601 63.846 63.200 0.075 0.000 0.837 292 S HN 0.006 nan 8.310 nan 0.000 0.499 293 P HA -0.096 nan 4.420 nan 0.000 0.216 293 P C 1.563 178.794 177.300 -0.115 0.000 1.150 293 P CA 0.394 63.451 63.100 -0.071 0.000 0.837 293 P CB 0.032 31.683 31.700 -0.081 0.000 0.786 294 L N 0.142 121.276 121.223 -0.150 0.000 1.994 294 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 294 L C 2.280 179.072 176.870 -0.129 0.000 1.071 294 L CA 2.239 56.920 54.840 -0.264 0.000 0.745 294 L CB -1.726 40.036 42.059 -0.496 0.000 0.892 294 L HN -0.092 nan 8.230 nan 0.000 0.431 295 A N -1.197 121.684 122.820 0.101 0.000 1.892 295 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 295 A C 2.563 180.025 177.584 -0.203 0.000 1.188 295 A CA 2.481 54.574 52.037 0.093 0.000 0.631 295 A CB -1.391 17.705 19.000 0.160 0.000 0.822 295 A HN 0.619 nan 8.150 nan 0.000 0.447 296 S N -0.418 115.213 115.700 -0.115 0.000 2.356 296 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 296 S C 1.921 176.419 174.600 -0.170 0.000 1.032 296 S CA 1.532 59.654 58.200 -0.131 0.000 1.005 296 S CB -0.539 62.621 63.200 -0.066 0.000 0.867 296 S HN 0.473 nan 8.310 nan 0.000 0.449 297 I N 1.606 122.082 120.570 -0.157 0.000 2.394 297 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 297 I C 2.787 178.788 176.117 -0.192 0.000 1.136 297 I CA 0.955 62.163 61.300 -0.152 0.000 1.425 297 I CB -0.477 37.441 38.000 -0.136 0.000 1.079 297 I HN 0.412 nan 8.210 nan 0.000 0.425 298 A N 0.734 123.401 122.820 -0.255 0.000 1.930 298 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 298 A C 2.536 179.907 177.584 -0.355 0.000 1.175 298 A CA 1.633 53.495 52.037 -0.291 0.000 0.627 298 A CB -0.622 18.214 19.000 -0.272 0.000 0.815 298 A HN 0.403 nan 8.150 nan 0.000 0.443 299 A N -0.197 122.323 122.820 -0.500 0.000 1.872 299 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 299 A C 2.460 179.952 177.584 -0.154 0.000 1.187 299 A CA 2.415 54.235 52.037 -0.362 0.000 0.614 299 A CB -1.311 17.487 19.000 -0.336 0.000 0.826 299 A HN 0.676 nan 8.150 nan 0.000 0.442 300 T N -1.991 112.473 114.554 -0.151 0.000 2.770 300 T HA -0.090 4.259 4.350 -0.000 0.000 0.263 300 T C 1.518 176.166 174.700 -0.086 0.000 1.039 300 T CA 1.335 63.374 62.100 -0.103 0.000 1.142 300 T CB -0.483 68.326 68.868 -0.099 0.000 0.868 300 T HN 0.391 nan 8.240 nan 0.000 0.435 301 N N 1.456 120.097 118.700 -0.099 0.000 2.467 301 N HA 0.059 4.798 4.740 -0.000 0.000 0.184 301 N C -0.213 175.250 175.510 -0.078 0.000 1.106 301 N CA 0.226 53.226 53.050 -0.084 0.000 0.892 301 N CB -0.068 38.365 38.487 -0.088 0.000 0.969 301 N HN 0.553 nan 8.380 nan 0.000 0.454 302 K N 0.419 120.772 120.400 -0.079 0.000 3.244 302 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 302 K C 0.376 176.943 176.600 -0.055 0.000 1.016 302 K CA 0.081 56.341 56.287 -0.046 0.000 0.754 302 K CB -1.733 30.752 32.500 -0.025 0.000 1.326 302 K HN 0.242 nan 8.250 nan 0.000 0.465 303 L N -0.844 120.326 121.223 -0.089 0.000 2.591 303 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 303 L C 1.103 177.916 176.870 -0.096 0.000 1.133 303 L CA 0.151 54.925 54.840 -0.112 0.000 0.880 303 L CB -0.120 41.837 42.059 -0.170 0.000 1.033 303 L HN 0.648 nan 8.230 nan 0.000 0.450 304 C N -4.500 114.790 119.300 -0.017 0.000 3.216 304 C HA 0.348 4.808 4.460 -0.000 0.000 0.346 304 C C 0.622 175.676 174.990 0.108 0.000 1.384 304 C CA -0.677 58.367 59.018 0.044 0.000 1.208 304 C CB 1.950 29.723 27.740 0.056 0.000 1.483 304 C HN 0.116 nan 8.230 nan 0.000 0.453 305 Q N 1.078 120.926 119.800 0.080 0.000 2.423 305 Q HA 0.444 4.784 4.340 -0.000 0.000 0.231 305 Q C 0.680 176.657 176.000 -0.037 0.000 0.894 305 Q CA 1.479 57.299 55.803 0.028 0.000 0.938 305 Q CB 0.595 29.334 28.738 0.001 0.000 1.079 305 Q HN 1.311 nan 8.270 nan 0.000 0.552 306 S N -1.286 114.421 115.700 0.013 0.000 2.567 306 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 306 S C -1.131 173.547 174.600 0.129 0.000 1.152 306 S CA -0.866 57.301 58.200 -0.055 0.000 0.835 306 S CB 0.796 63.937 63.200 -0.099 0.000 1.115 306 S HN 0.358 nan 8.310 nan 0.000 0.459 307 F N -0.409 119.585 119.950 0.075 0.000 2.678 307 F HA 0.838 5.365 4.527 -0.000 0.000 0.308 307 F C -1.807 174.119 175.800 0.211 0.000 1.118 307 F CA -0.988 57.092 58.000 0.133 0.000 0.959 307 F CB 1.390 40.456 39.000 0.109 0.000 1.305 307 F HN 0.828 nan 8.300 nan 0.000 0.443 308 Q N 1.107 121.268 119.800 0.602 0.000 2.309 308 Q HA 0.549 4.889 4.340 -0.000 0.000 0.273 308 Q C -1.207 175.134 176.000 0.568 0.000 1.040 308 Q CA -1.058 55.057 55.803 0.520 0.000 0.834 308 Q CB 2.090 31.062 28.738 0.390 0.000 1.345 308 Q HN 0.823 nan 8.270 nan 0.000 0.414 309 T N -0.432 114.402 114.554 0.466 0.000 2.899 309 T HA 0.777 5.127 4.350 -0.000 0.000 0.284 309 T C -0.223 174.665 174.700 0.313 0.000 1.004 309 T CA -0.434 61.840 62.100 0.289 0.000 1.043 309 T CB 0.334 69.357 68.868 0.257 0.000 1.013 309 T HN 0.607 nan 8.240 nan 0.000 0.518 310 F N -1.207 118.907 119.950 0.273 0.000 2.686 310 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 310 F C -1.139 174.724 175.800 0.105 0.000 1.128 310 F CA -1.567 56.540 58.000 0.178 0.000 0.946 310 F CB 1.529 40.663 39.000 0.222 0.000 1.336 310 F HN 0.603 nan 8.300 nan 0.000 0.457 311 N N 1.774 120.655 118.700 0.301 0.000 2.675 311 N HA 0.412 5.152 4.740 -0.000 0.000 0.254 311 N C -1.879 173.629 175.510 -0.003 0.000 1.224 311 N CA -0.230 52.877 53.050 0.095 0.000 0.777 311 N CB 0.618 39.078 38.487 -0.045 0.000 1.256 311 N HN 0.735 nan 8.380 nan 0.000 0.531 312 I N 1.600 122.194 120.570 0.040 0.000 2.474 312 I HA 0.293 4.462 4.170 -0.000 0.000 0.287 312 I C -0.006 175.831 176.117 -0.467 0.000 1.048 312 I CA -0.559 60.614 61.300 -0.211 0.000 1.383 312 I CB 0.854 38.784 38.000 -0.118 0.000 1.412 312 I HN 0.349 nan 8.210 nan 0.000 0.531 313 C N 5.938 124.730 119.300 -0.847 0.000 2.382 313 C HA 0.633 5.093 4.460 -0.000 0.000 0.327 313 C C -0.247 173.981 174.990 -1.270 0.000 1.250 313 C CA -0.575 57.750 59.018 -1.155 0.000 1.707 313 C CB 0.412 27.039 27.740 -1.856 0.000 2.272 313 C HN 0.611 nan 8.230 nan 0.000 0.506 314 Y N 0.069 120.136 120.300 -0.388 0.000 2.698 314 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 314 Y C 1.239 177.259 175.900 0.199 0.000 1.119 314 Y CA -0.565 57.555 58.100 0.033 0.000 1.109 314 Y CB 0.862 39.317 38.460 -0.008 0.000 1.308 314 Y HN 0.681 nan 8.280 nan 0.000 0.499 315 A N 0.397 123.499 122.820 0.470 0.000 1.891 315 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 315 A C 1.022 178.770 177.584 0.274 0.000 1.394 315 A CA 2.732 54.977 52.037 0.347 0.000 0.730 315 A CB -0.783 18.321 19.000 0.174 0.000 0.845 315 A HN 0.841 nan 8.150 nan 0.000 0.471 316 D N -1.954 118.559 120.400 0.188 0.000 2.571 316 D HA 0.264 4.904 4.640 -0.000 0.000 0.239 316 D C 0.015 176.406 176.300 0.151 0.000 1.267 316 D CA 0.439 54.541 54.000 0.169 0.000 0.823 316 D CB 0.670 41.555 40.800 0.142 0.000 1.056 316 D HN 0.401 nan 8.370 nan 0.000 0.494 317 T N -1.184 113.466 114.554 0.161 0.000 2.681 317 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 317 T C -1.082 173.718 174.700 0.166 0.000 1.157 317 T CA -0.414 61.790 62.100 0.174 0.000 1.025 317 T CB 2.104 71.134 68.868 0.270 0.000 1.441 317 T HN 0.161 nan 8.240 nan 0.000 0.504 318 G N 0.165 109.093 108.800 0.213 0.000 2.356 318 G HA2 0.519 4.479 3.960 -0.000 0.000 0.294 318 G HA3 0.519 4.479 3.960 -0.000 0.000 0.294 318 G C -2.334 172.666 174.900 0.166 0.000 1.423 318 G CA -0.774 44.419 45.100 0.154 0.000 0.806 318 G HN 0.773 nan 8.290 nan 0.000 0.527 319 L N 0.378 121.693 121.223 0.153 0.000 2.313 319 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 319 L C -0.830 176.152 176.870 0.187 0.000 1.013 319 L CA -0.887 54.064 54.840 0.185 0.000 0.816 319 L CB 1.794 44.013 42.059 0.267 0.000 1.236 319 L HN 0.453 nan 8.230 nan 0.000 0.419 320 L N 3.412 124.626 121.223 -0.014 0.000 2.343 320 L HA 0.969 5.309 4.340 -0.000 0.000 0.278 320 L C -0.112 176.620 176.870 -0.230 0.000 0.996 320 L CA 0.388 55.129 54.840 -0.164 0.000 0.831 320 L CB 1.357 43.151 42.059 -0.441 0.000 1.232 320 L HN 0.675 nan 8.230 nan 0.000 0.413 321 G N 2.899 111.410 108.800 -0.482 0.000 2.441 321 G HA2 0.695 4.655 3.960 -0.000 0.000 0.225 321 G HA3 0.695 4.655 3.960 -0.000 0.000 0.225 321 G C -1.888 172.598 174.900 -0.690 0.000 1.200 321 G CA 0.044 44.955 45.100 -0.315 0.000 0.947 321 G HN 1.032 nan 8.290 nan 0.000 0.484 322 A N -1.070 121.614 122.820 -0.227 0.000 2.566 322 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 322 A C -1.242 176.596 177.584 0.423 0.000 1.112 322 A CA 0.031 52.094 52.037 0.043 0.000 0.707 322 A CB 1.785 20.878 19.000 0.156 0.000 1.302 322 A HN 2.083 nan 8.150 nan 0.000 0.409 323 H N -0.455 118.902 119.070 0.479 0.000 2.806 323 H HA 0.766 5.322 4.556 -0.000 0.000 0.367 323 H C -1.283 174.276 175.328 0.384 0.000 1.136 323 H CA -0.912 55.359 56.048 0.372 0.000 1.178 323 H CB 1.272 31.379 29.762 0.575 0.000 1.718 323 H HN 1.044 nan 8.280 nan 0.000 0.540 324 F N 1.771 121.479 119.950 -0.403 0.000 2.643 324 F HA 0.748 5.274 4.527 -0.000 0.000 0.314 324 F C -2.092 173.400 175.800 -0.513 0.000 1.096 324 F CA -1.223 56.545 58.000 -0.387 0.000 0.953 324 F CB 0.898 39.845 39.000 -0.089 0.000 1.345 324 F HN 0.354 nan 8.300 nan 0.000 0.468 325 V N 1.776 121.660 119.914 -0.051 0.000 2.525 325 V HA 0.677 4.796 4.120 -0.000 0.000 0.299 325 V C -0.471 175.649 176.094 0.043 0.000 1.034 325 V CA -0.506 61.663 62.300 -0.219 0.000 0.863 325 V CB 1.124 32.720 31.823 -0.378 0.000 0.999 325 V HN 1.343 nan 8.190 nan 0.000 0.423 326 C N 1.291 120.646 119.300 0.092 0.000 3.320 326 C HA 0.752 5.212 4.460 -0.000 0.000 0.335 326 C C -0.495 174.547 174.990 0.087 0.000 1.430 326 C CA -1.026 58.050 59.018 0.096 0.000 1.271 326 C CB 1.184 28.991 27.740 0.112 0.000 1.609 326 C HN 0.880 nan 8.230 nan 0.000 0.457 327 D N -0.604 119.831 120.400 0.058 0.000 2.399 327 D HA 0.260 4.899 4.640 -0.000 0.000 0.241 327 D C 1.486 177.827 176.300 0.069 0.000 1.133 327 D CA 0.667 54.707 54.000 0.066 0.000 0.890 327 D CB 0.701 41.502 40.800 0.003 0.000 1.201 327 D HN 0.859 nan 8.370 nan 0.000 0.432 328 H N 1.976 121.064 119.070 0.030 0.000 2.394 328 H HA -0.187 4.368 4.556 -0.000 0.000 0.297 328 H C 0.972 176.318 175.328 0.029 0.000 1.113 328 H CA 1.498 57.566 56.048 0.033 0.000 1.277 328 H CB -0.114 29.662 29.762 0.024 0.000 1.370 328 H HN 0.325 nan 8.280 nan 0.000 0.506 329 M N 0.686 119.999 119.600 -0.477 0.000 2.581 329 M HA 0.181 4.660 4.480 -0.000 0.000 0.224 329 M C 0.550 176.758 176.300 -0.153 0.000 1.171 329 M CA 0.309 55.424 55.300 -0.309 0.000 0.993 329 M CB 0.009 32.383 32.600 -0.377 0.000 1.685 329 M HN 0.324 nan 8.290 nan 0.000 0.479 330 S N -0.657 114.989 115.700 -0.090 0.000 2.733 330 S HA 0.326 4.796 4.470 -0.000 0.000 0.247 330 S C 1.615 176.183 174.600 -0.054 0.000 1.043 330 S CA -0.340 57.814 58.200 -0.077 0.000 1.066 330 S CB 0.655 63.805 63.200 -0.085 0.000 1.045 330 S HN 0.367 nan 8.310 nan 0.000 0.586 331 I N 1.909 122.497 120.570 0.030 0.000 2.179 331 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 331 I C 2.521 178.672 176.117 0.057 0.000 1.088 331 I CA 1.364 62.740 61.300 0.126 0.000 1.357 331 I CB -0.300 37.810 38.000 0.184 0.000 1.051 331 I HN 0.308 nan 8.210 nan 0.000 0.409 332 D N 1.445 121.858 120.400 0.022 0.000 2.087 332 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 332 D C 1.609 177.895 176.300 -0.023 0.000 0.993 332 D CA 2.095 56.098 54.000 0.004 0.000 0.828 332 D CB -0.121 40.668 40.800 -0.018 0.000 0.968 332 D HN 0.339 nan 8.370 nan 0.000 0.448 333 D N -0.306 120.056 120.400 -0.062 0.000 2.123 333 D HA -0.192 4.447 4.640 -0.000 0.000 0.196 333 D C 1.931 178.170 176.300 -0.102 0.000 0.992 333 D CA 1.086 55.053 54.000 -0.055 0.000 0.833 333 D CB -0.126 40.622 40.800 -0.087 0.000 0.954 333 D HN 0.148 nan 8.370 nan 0.000 0.455 334 M N -0.198 119.253 119.600 -0.249 0.000 2.080 334 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 334 M C 1.935 177.934 176.300 -0.502 0.000 1.068 334 M CA 1.370 56.355 55.300 -0.525 0.000 1.109 334 M CB -0.253 31.789 32.600 -0.930 0.000 1.342 334 M HN 0.040 nan 8.290 nan 0.000 0.405 335 M N -0.947 118.498 119.600 -0.258 0.000 2.086 335 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 335 M C 1.875 178.081 176.300 -0.157 0.000 1.067 335 M CA 1.726 56.950 55.300 -0.125 0.000 1.116 335 M CB -0.721 31.900 32.600 0.036 0.000 1.348 335 M HN 0.376 nan 8.290 nan 0.000 0.407 336 F N -0.245 119.585 119.950 -0.200 0.000 2.091 336 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 336 F C 1.838 177.511 175.800 -0.211 0.000 1.103 336 F CA 1.956 59.854 58.000 -0.170 0.000 1.228 336 F CB -0.774 38.145 39.000 -0.136 0.000 0.984 336 F HN -0.002 nan 8.300 nan 0.000 0.477 337 V N 0.312 119.988 119.914 -0.397 0.000 2.379 337 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 337 V C 2.337 178.072 176.094 -0.599 0.000 1.044 337 V CA 1.513 63.505 62.300 -0.513 0.000 1.036 337 V CB -0.857 30.764 31.823 -0.336 0.000 0.664 337 V HN 0.451 nan 8.190 nan 0.000 0.453 338 L N 0.403 121.241 121.223 -0.640 0.000 1.971 338 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 338 L C 2.493 178.749 176.870 -1.023 0.000 1.072 338 L CA 2.113 56.444 54.840 -0.849 0.000 0.758 338 L CB -0.913 40.666 42.059 -0.800 0.000 0.889 338 L HN 0.335 nan 8.230 nan 0.000 0.433 339 Q N -0.725 118.597 119.800 -0.796 0.000 2.181 339 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 339 Q C 2.051 177.766 176.000 -0.476 0.000 0.980 339 Q CA 1.302 56.763 55.803 -0.571 0.000 0.862 339 Q CB -0.567 27.993 28.738 -0.296 0.000 0.905 339 Q HN 0.758 nan 8.270 nan 0.000 0.429 340 G N 0.468 108.964 108.800 -0.507 0.000 2.432 340 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 340 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 340 G C 1.405 176.140 174.900 -0.275 0.000 1.135 340 G CA 0.384 45.299 45.100 -0.308 0.000 0.767 340 G HN 0.172 nan 8.290 nan 0.000 0.550 341 Q N -0.401 119.151 119.800 -0.414 0.000 2.083 341 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 341 Q C 2.438 178.266 176.000 -0.286 0.000 0.969 341 Q CA 0.712 56.313 55.803 -0.337 0.000 0.838 341 Q CB -0.326 28.173 28.738 -0.398 0.000 0.900 341 Q HN 0.648 nan 8.270 nan 0.000 0.436 342 W N 0.679 121.685 121.300 -0.489 0.000 2.335 342 W HA -0.098 4.562 4.660 -0.000 0.000 0.311 342 W C 2.055 178.242 176.519 -0.554 0.000 1.213 342 W CA 0.800 57.752 57.345 -0.655 0.000 1.274 342 W CB -0.664 28.244 29.460 -0.920 0.000 1.148 342 W HN 0.192 nan 8.180 nan 0.000 0.498 343 M N -0.527 118.808 119.600 -0.441 0.000 2.132 343 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 343 M C 2.087 178.051 176.300 -0.560 0.000 1.065 343 M CA 1.285 56.122 55.300 -0.771 0.000 1.122 343 M CB -1.572 29.894 32.600 -1.891 0.000 1.365 343 M HN 0.042 nan 8.290 nan 0.000 0.411 344 R N 0.843 121.154 120.500 -0.314 0.000 2.083 344 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 344 R C 2.185 178.440 176.300 -0.076 0.000 1.137 344 R CA 1.384 57.474 56.100 -0.016 0.000 0.951 344 R CB -0.252 30.075 30.300 0.045 0.000 0.851 344 R HN 0.337 nan 8.270 nan 0.000 0.434 345 L N -0.363 120.798 121.223 -0.104 0.000 2.093 345 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 345 L C 2.668 179.485 176.870 -0.088 0.000 1.085 345 L CA 0.881 55.681 54.840 -0.067 0.000 0.755 345 L CB -0.326 41.712 42.059 -0.035 0.000 0.904 345 L HN 0.414 nan 8.230 nan 0.000 0.435 346 C N -0.478 118.735 119.300 -0.146 0.000 2.425 346 C HA -0.150 4.309 4.460 -0.000 0.000 0.277 346 C C 2.917 177.718 174.990 -0.314 0.000 1.280 346 C CA 1.694 60.606 59.018 -0.178 0.000 1.744 346 C CB -0.783 26.860 27.740 -0.162 0.000 1.989 346 C HN 0.703 nan 8.230 nan 0.000 0.491 347 T N -2.471 111.862 114.554 -0.368 0.000 3.087 347 T HA 0.019 4.369 4.350 -0.000 0.000 0.237 347 T C 1.278 175.890 174.700 -0.146 0.000 0.990 347 T CA 1.073 62.912 62.100 -0.434 0.000 1.160 347 T CB -0.422 68.064 68.868 -0.637 0.000 0.923 347 T HN 0.451 nan 8.240 nan 0.000 0.442 348 S N 1.245 116.912 115.700 -0.057 0.000 2.601 348 S HA 0.707 5.177 4.470 -0.000 0.000 0.244 348 S C 0.703 175.307 174.600 0.007 0.000 1.001 348 S CA -0.418 57.789 58.200 0.011 0.000 0.984 348 S CB -0.236 63.003 63.200 0.064 0.000 0.842 348 S HN 0.775 nan 8.310 nan 0.000 0.474 349 A N 2.556 125.369 122.820 -0.011 0.000 2.567 349 A HA 0.441 4.761 4.320 -0.000 0.000 0.240 349 A C 0.874 178.462 177.584 0.008 0.000 1.053 349 A CA 0.171 52.206 52.037 -0.002 0.000 0.755 349 A CB -0.301 18.697 19.000 -0.003 0.000 0.978 349 A HN 0.596 nan 8.150 nan 0.000 0.507 350 T N 0.573 115.132 114.554 0.009 0.000 2.944 350 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 350 T C 0.789 175.496 174.700 0.012 0.000 1.010 350 T CA -0.345 61.762 62.100 0.012 0.000 1.025 350 T CB 1.412 70.287 68.868 0.011 0.000 1.079 350 T HN 0.576 nan 8.240 nan 0.000 0.516 351 E N 0.573 120.780 120.200 0.012 0.000 2.051 351 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 351 E C 2.337 178.943 176.600 0.010 0.000 0.991 351 E CA 1.393 57.800 56.400 0.012 0.000 0.799 351 E CB -0.396 29.311 29.700 0.013 0.000 0.748 351 E HN 0.640 nan 8.360 nan 0.000 0.449 352 S N 0.186 115.890 115.700 0.007 0.000 2.353 352 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 352 S C 1.861 176.463 174.600 0.005 0.000 1.035 352 S CA 1.741 59.944 58.200 0.005 0.000 1.025 352 S CB -0.442 62.760 63.200 0.003 0.000 0.902 352 S HN 0.507 nan 8.310 nan 0.000 0.440 353 E N 0.248 120.451 120.200 0.005 0.000 2.204 353 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 353 E C 1.889 178.495 176.600 0.010 0.000 0.990 353 E CA 1.470 57.874 56.400 0.006 0.000 0.821 353 E CB -0.383 29.320 29.700 0.005 0.000 0.750 353 E HN 0.456 nan 8.360 nan 0.000 0.477 354 V N 1.197 121.118 119.914 0.013 0.000 2.548 354 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 354 V C 2.325 178.428 176.094 0.015 0.000 1.055 354 V CA 1.308 63.618 62.300 0.017 0.000 1.065 354 V CB -0.399 31.436 31.823 0.021 0.000 0.681 354 V HN 0.249 nan 8.190 nan 0.000 0.462 355 L N 0.506 121.735 121.223 0.010 0.000 2.056 355 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 355 L C 2.515 179.385 176.870 -0.001 0.000 1.078 355 L CA 1.994 56.837 54.840 0.005 0.000 0.749 355 L CB -0.827 41.233 42.059 0.002 0.000 0.901 355 L HN 0.214 nan 8.230 nan 0.000 0.433 356 R N -0.687 119.812 120.500 -0.001 0.000 2.083 356 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 356 R C 2.199 178.499 176.300 0.000 0.000 1.137 356 R CA 1.569 57.667 56.100 -0.005 0.000 0.951 356 R CB -0.901 29.398 30.300 -0.002 0.000 0.851 356 R HN 0.523 nan 8.270 nan 0.000 0.434 357 G N 1.203 110.009 108.800 0.010 0.000 2.491 357 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 357 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 357 G C 1.227 176.136 174.900 0.016 0.000 1.180 357 G CA 1.160 46.271 45.100 0.019 0.000 0.774 357 G HN 0.347 nan 8.290 nan 0.000 0.562 358 K N 0.383 120.792 120.400 0.016 0.000 2.063 358 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 358 K C 2.355 178.954 176.600 -0.001 0.000 1.048 358 K CA 1.456 57.753 56.287 0.017 0.000 0.928 358 K CB -0.367 32.147 32.500 0.023 0.000 0.713 358 K HN 0.384 nan 8.250 nan 0.000 0.442 359 N N 0.824 119.513 118.700 -0.018 0.000 2.120 359 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 359 N C 1.896 177.384 175.510 -0.036 0.000 1.024 359 N CA 0.672 53.694 53.050 -0.047 0.000 0.852 359 N CB -0.081 38.375 38.487 -0.053 0.000 1.003 359 N HN 0.051 nan 8.380 nan 0.000 0.424 360 L N 0.316 121.530 121.223 -0.015 0.000 2.083 360 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 360 L C 2.187 179.061 176.870 0.007 0.000 1.083 360 L CA 0.556 55.395 54.840 -0.002 0.000 0.752 360 L CB -0.215 41.850 42.059 0.010 0.000 0.899 360 L HN 0.250 nan 8.230 nan 0.000 0.433 361 L N -0.197 121.030 121.223 0.007 0.000 2.109 361 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 361 L C 2.642 179.515 176.870 0.006 0.000 1.086 361 L CA 1.591 56.433 54.840 0.004 0.000 0.760 361 L CB -0.439 41.623 42.059 0.005 0.000 0.910 361 L HN 0.064 nan 8.230 nan 0.000 0.437 362 R N -0.588 119.916 120.500 0.008 0.000 2.096 362 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 362 R C 2.119 178.434 176.300 0.025 0.000 1.127 362 R CA 1.498 57.615 56.100 0.028 0.000 0.968 362 R CB -0.491 29.783 30.300 -0.044 0.000 0.861 362 R HN 0.492 nan 8.270 nan 0.000 0.440 363 N N 0.426 119.121 118.700 -0.008 0.000 2.142 363 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 363 N C 1.736 177.265 175.510 0.031 0.000 1.023 363 N CA 1.290 54.343 53.050 0.006 0.000 0.852 363 N CB -0.051 38.429 38.487 -0.012 0.000 0.998 363 N HN 0.210 nan 8.380 nan 0.000 0.424 364 A N 1.600 124.436 122.820 0.027 0.000 1.877 364 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 364 A C 2.249 179.859 177.584 0.043 0.000 1.186 364 A CA 0.971 53.027 52.037 0.032 0.000 0.620 364 A CB -0.819 18.189 19.000 0.013 0.000 0.822 364 A HN 0.229 nan 8.150 nan 0.000 0.443 365 L N -0.095 121.141 121.223 0.020 0.000 1.989 365 L HA -0.145 4.194 4.340 -0.000 0.000 0.211 365 L C 2.380 179.304 176.870 0.091 0.000 1.071 365 L CA 2.239 57.093 54.840 0.023 0.000 0.749 365 L CB -0.525 41.536 42.059 0.003 0.000 0.890 365 L HN 0.157 nan 8.230 nan 0.000 0.431 366 V N -1.544 118.429 119.914 0.098 0.000 2.488 366 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 366 V C 2.664 178.807 176.094 0.081 0.000 1.046 366 V CA 1.534 63.897 62.300 0.104 0.000 1.053 366 V CB -0.096 31.807 31.823 0.134 0.000 0.679 366 V HN 0.588 nan 8.190 nan 0.000 0.458 367 S N -1.193 114.553 115.700 0.077 0.000 2.402 367 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 367 S C 2.075 176.716 174.600 0.068 0.000 1.021 367 S CA 1.443 59.679 58.200 0.060 0.000 0.974 367 S CB -0.443 62.789 63.200 0.052 0.000 0.800 367 S HN 0.775 nan 8.310 nan 0.000 0.484 368 H N 0.444 119.515 119.070 0.003 0.000 2.395 368 H HA 0.142 4.698 4.556 -0.000 0.000 0.299 368 H C 0.637 175.964 175.328 -0.002 0.000 1.070 368 H CA 0.872 56.917 56.048 -0.005 0.000 1.356 368 H CB -0.115 29.638 29.762 -0.014 0.000 1.401 368 H HN 0.324 nan 8.280 nan 0.000 0.524 369 L N 2.648 123.865 121.223 -0.010 0.000 2.672 369 L HA 0.061 4.401 4.340 -0.000 0.000 0.238 369 L C -0.595 176.238 176.870 -0.061 0.000 1.392 369 L CA -0.080 54.725 54.840 -0.059 0.000 1.238 369 L CB -0.192 41.890 42.059 0.040 0.000 1.548 369 L HN 0.122 nan 8.230 nan 0.000 0.423 370 D N 1.357 121.694 120.400 -0.105 0.000 2.440 370 D HA 0.590 5.230 4.640 -0.000 0.000 0.252 370 D C -0.012 176.241 176.300 -0.079 0.000 1.180 370 D CA 0.069 54.031 54.000 -0.064 0.000 0.894 370 D CB 1.358 42.135 40.800 -0.039 0.000 1.111 370 D HN 0.343 nan 8.370 nan 0.000 0.544 371 G N 1.801 110.566 108.800 -0.059 0.000 2.525 371 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.685 371 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.685 371 G C 0.909 175.777 174.900 -0.054 0.000 1.285 371 G CA -0.071 44.998 45.100 -0.052 0.000 0.849 371 G HN 0.472 nan 8.290 nan 0.000 0.653 372 T N -1.697 112.839 114.554 -0.031 0.000 2.803 372 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 372 T C 2.306 176.983 174.700 -0.038 0.000 1.052 372 T CA 2.844 64.931 62.100 -0.022 0.000 1.136 372 T CB -0.477 68.395 68.868 0.005 0.000 0.864 372 T HN 0.782 nan 8.240 nan 0.000 0.467 373 T N 2.931 117.457 114.554 -0.047 0.000 2.668 373 T HA 0.010 4.360 4.350 -0.000 0.000 0.262 373 T C -0.404 174.221 174.700 -0.126 0.000 1.045 373 T CA 1.435 63.487 62.100 -0.078 0.000 1.152 373 T CB -1.292 67.540 68.868 -0.059 0.000 0.864 373 T HN 0.398 nan 8.240 nan 0.000 0.419 374 P HA 0.023 nan 4.420 nan 0.000 0.218 374 P C 1.576 178.784 177.300 -0.153 0.000 1.149 374 P CA 0.509 63.482 63.100 -0.212 0.000 0.817 374 P CB -0.181 31.250 31.700 -0.448 0.000 0.785 375 V N -0.556 119.282 119.914 -0.127 0.000 2.358 375 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 375 V C 2.628 178.641 176.094 -0.135 0.000 1.047 375 V CA 1.907 64.152 62.300 -0.092 0.000 1.035 375 V CB -1.427 30.360 31.823 -0.059 0.000 0.658 375 V HN 0.263 nan 8.190 nan 0.000 0.452 376 C N 0.141 119.355 119.300 -0.143 0.000 2.429 376 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 376 C C 2.804 177.489 174.990 -0.508 0.000 1.262 376 C CA 1.731 60.624 59.018 -0.208 0.000 1.733 376 C CB -0.870 26.830 27.740 -0.066 0.000 2.010 376 C HN 0.707 nan 8.230 nan 0.000 0.483 377 E N -0.020 119.938 120.200 -0.403 0.000 2.106 377 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 377 E C 1.629 177.904 176.600 -0.540 0.000 0.984 377 E CA 1.768 57.860 56.400 -0.514 0.000 0.806 377 E CB -0.387 29.338 29.700 0.043 0.000 0.750 377 E HN 0.685 nan 8.360 nan 0.000 0.458 378 D N 0.095 120.335 120.400 -0.268 0.000 2.144 378 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 378 D C 1.997 178.166 176.300 -0.218 0.000 0.984 378 D CA 0.954 54.865 54.000 -0.149 0.000 0.834 378 D CB -0.026 40.769 40.800 -0.008 0.000 0.955 378 D HN 0.239 nan 8.370 nan 0.000 0.465 379 I N -0.127 120.268 120.570 -0.292 0.000 2.163 379 I HA -0.095 4.075 4.170 -0.000 0.000 0.240 379 I C 2.520 178.406 176.117 -0.385 0.000 1.081 379 I CA 1.206 62.354 61.300 -0.253 0.000 1.353 379 I CB -0.595 37.277 38.000 -0.212 0.000 1.054 379 I HN 0.087 nan 8.210 nan 0.000 0.407 380 G N 0.411 108.772 108.800 -0.732 0.000 2.446 380 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 380 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 380 G C 1.842 176.336 174.900 -0.676 0.000 1.168 380 G CA 0.547 45.140 45.100 -0.845 0.000 0.771 380 G HN 0.220 nan 8.290 nan 0.000 0.551 381 R N 0.186 120.214 120.500 -0.788 0.000 2.075 381 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 381 R C 2.996 178.987 176.300 -0.516 0.000 1.126 381 R CA 1.470 57.230 56.100 -0.567 0.000 0.963 381 R CB -0.279 29.785 30.300 -0.393 0.000 0.858 381 R HN 0.387 nan 8.270 nan 0.000 0.435 382 S N 1.246 116.747 115.700 -0.332 0.000 2.353 382 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 382 S C 1.907 176.406 174.600 -0.168 0.000 1.035 382 S CA 1.201 59.302 58.200 -0.166 0.000 1.025 382 S CB -0.300 62.977 63.200 0.128 0.000 0.902 382 S HN 0.186 nan 8.310 nan 0.000 0.440 383 L N 1.117 122.253 121.223 -0.146 0.000 2.187 383 L HA -0.051 4.289 4.340 -0.000 0.000 0.213 383 L C 2.149 178.940 176.870 -0.132 0.000 1.100 383 L CA 1.078 55.856 54.840 -0.102 0.000 0.765 383 L CB -0.461 41.543 42.059 -0.091 0.000 0.904 383 L HN 0.295 nan 8.230 nan 0.000 0.437 384 L N -1.362 119.729 121.223 -0.220 0.000 2.131 384 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 384 L C 2.489 179.226 176.870 -0.222 0.000 1.087 384 L CA 1.730 56.456 54.840 -0.190 0.000 0.767 384 L CB -0.675 41.245 42.059 -0.231 0.000 0.917 384 L HN 0.479 nan 8.230 nan 0.000 0.441 385 T N -4.908 109.381 114.554 -0.443 0.000 3.039 385 T HA -0.032 4.318 4.350 -0.000 0.000 0.250 385 T C 1.480 175.996 174.700 -0.306 0.000 1.052 385 T CA 0.330 62.096 62.100 -0.556 0.000 1.125 385 T CB -0.199 67.930 68.868 -1.232 0.000 0.908 385 T HN 0.277 nan 8.240 nan 0.000 0.473 386 Y N 0.815 121.082 120.300 -0.055 0.000 2.498 386 Y HA 0.457 5.007 4.550 -0.000 0.000 0.259 386 Y C 2.333 178.222 175.900 -0.019 0.000 1.086 386 Y CA -0.311 57.790 58.100 0.002 0.000 1.287 386 Y CB 0.515 38.988 38.460 0.021 0.000 1.146 386 Y HN 0.376 nan 8.280 nan 0.000 0.523 387 G N 1.143 109.995 108.800 0.087 0.000 2.245 387 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 387 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 387 G C 0.322 175.243 174.900 0.035 0.000 0.985 387 G CA 0.585 45.709 45.100 0.041 0.000 0.625 387 G HN 0.358 nan 8.290 nan 0.000 0.536 388 R N -1.288 119.255 120.500 0.071 0.000 2.950 388 R HA 0.827 5.167 4.340 -0.000 0.000 0.253 388 R C -0.228 176.103 176.300 0.052 0.000 1.168 388 R CA -1.059 55.055 56.100 0.022 0.000 1.014 388 R CB 0.779 31.061 30.300 -0.031 0.000 1.228 388 R HN 0.168 nan 8.270 nan 0.000 0.487 389 R N 0.962 121.461 120.500 -0.002 0.000 2.343 389 R HA 0.399 4.739 4.340 -0.000 0.000 0.320 389 R C -1.108 175.152 176.300 -0.066 0.000 0.956 389 R CA -0.217 55.891 56.100 0.013 0.000 0.836 389 R CB 0.662 30.954 30.300 -0.013 0.000 1.151 389 R HN 0.588 nan 8.270 nan 0.000 0.450 390 I N 7.750 128.262 120.570 -0.097 0.000 2.291 390 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 390 I C -1.830 174.096 176.117 -0.319 0.000 1.064 390 I CA -2.193 58.859 61.300 -0.413 0.000 1.269 390 I CB 1.303 38.710 38.000 -0.989 0.000 1.418 390 I HN 0.469 nan 8.210 nan 0.000 0.485 391 P HA 0.081 nan 4.420 nan 0.000 0.269 391 P C 0.745 177.997 177.300 -0.080 0.000 1.209 391 P CA -0.309 62.724 63.100 -0.113 0.000 0.776 391 P CB 0.741 32.373 31.700 -0.115 0.000 0.876 392 L N 2.117 123.388 121.223 0.080 0.000 2.089 392 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 392 L C 2.427 179.350 176.870 0.089 0.000 1.079 392 L CA 2.523 57.470 54.840 0.178 0.000 0.758 392 L CB -1.306 40.829 42.059 0.126 0.000 0.891 392 L HN 0.444 nan 8.230 nan 0.000 0.433 393 A N -0.906 121.906 122.820 -0.014 0.000 1.933 393 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 393 A C 2.377 179.939 177.584 -0.037 0.000 1.175 393 A CA 1.913 53.925 52.037 -0.041 0.000 0.628 393 A CB -0.499 18.459 19.000 -0.069 0.000 0.814 393 A HN 0.508 nan 8.150 nan 0.000 0.444 394 E N -1.242 118.892 120.200 -0.111 0.000 2.072 394 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 394 E C 1.844 178.385 176.600 -0.098 0.000 0.982 394 E CA 0.966 57.261 56.400 -0.175 0.000 0.803 394 E CB -0.202 29.291 29.700 -0.345 0.000 0.755 394 E HN 0.832 nan 8.360 nan 0.000 0.453 395 W N 1.043 122.332 121.300 -0.019 0.000 2.342 395 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 395 W C 2.389 178.926 176.519 0.029 0.000 1.213 395 W CA 0.723 58.068 57.345 0.001 0.000 1.251 395 W CB -0.019 29.451 29.460 0.016 0.000 1.136 395 W HN 0.214 nan 8.180 nan 0.000 0.526 396 E N 0.505 120.856 120.200 0.253 0.000 2.051 396 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 396 E C 2.191 178.877 176.600 0.143 0.000 0.991 396 E CA 2.050 58.571 56.400 0.202 0.000 0.799 396 E CB -0.768 29.027 29.700 0.159 0.000 0.748 396 E HN -0.001 nan 8.360 nan 0.000 0.449 397 S N -0.400 115.352 115.700 0.088 0.000 2.359 397 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 397 S C 2.077 176.720 174.600 0.071 0.000 1.035 397 S CA 1.485 59.719 58.200 0.056 0.000 1.018 397 S CB -0.250 62.956 63.200 0.009 0.000 0.876 397 S HN 0.305 nan 8.310 nan 0.000 0.448 398 R N 0.057 120.613 120.500 0.094 0.000 2.096 398 R HA 0.066 4.406 4.340 -0.000 0.000 0.235 398 R C 2.303 178.680 176.300 0.129 0.000 1.127 398 R CA 1.683 57.852 56.100 0.116 0.000 0.968 398 R CB -0.400 30.000 30.300 0.167 0.000 0.861 398 R HN 0.488 nan 8.270 nan 0.000 0.440 399 I N 0.243 120.903 120.570 0.150 0.000 2.163 399 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 399 I C 2.568 178.740 176.117 0.091 0.000 1.081 399 I CA 1.135 62.507 61.300 0.120 0.000 1.353 399 I CB -0.450 37.626 38.000 0.127 0.000 1.054 399 I HN 0.177 nan 8.210 nan 0.000 0.407 400 A N 0.473 123.350 122.820 0.095 0.000 1.958 400 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 400 A C 2.141 179.761 177.584 0.059 0.000 1.178 400 A CA 1.998 54.081 52.037 0.076 0.000 0.642 400 A CB -0.741 18.306 19.000 0.080 0.000 0.816 400 A HN 0.503 nan 8.150 nan 0.000 0.453 401 E N -0.458 119.778 120.200 0.059 0.000 2.338 401 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 401 E C -0.239 176.391 176.600 0.049 0.000 1.007 401 E CA 0.135 56.564 56.400 0.049 0.000 0.849 401 E CB -0.123 29.606 29.700 0.048 0.000 0.774 401 E HN 0.395 nan 8.360 nan 0.000 0.506 402 V N 3.395 123.341 119.914 0.054 0.000 2.470 402 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 402 V C 0.270 176.388 176.094 0.041 0.000 1.040 402 V CA -0.017 62.314 62.300 0.050 0.000 1.008 402 V CB 0.715 32.571 31.823 0.055 0.000 0.990 402 V HN 0.188 nan 8.190 nan 0.000 0.477 403 D N 4.530 124.953 120.400 0.037 0.000 2.585 403 D HA 0.504 5.144 4.640 -0.000 0.000 0.254 403 D C 0.935 177.253 176.300 0.029 0.000 1.067 403 D CA -0.068 53.950 54.000 0.031 0.000 1.090 403 D CB 2.077 42.894 40.800 0.028 0.000 1.408 403 D HN 0.374 nan 8.370 nan 0.000 0.554 404 A N 0.555 123.389 122.820 0.024 0.000 1.892 404 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 404 A C 2.252 179.849 177.584 0.021 0.000 1.188 404 A CA 2.259 54.309 52.037 0.021 0.000 0.631 404 A CB -0.825 18.186 19.000 0.018 0.000 0.822 404 A HN 0.678 nan 8.150 nan 0.000 0.447 405 R N -0.540 119.974 120.500 0.023 0.000 2.103 405 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 405 R C 1.972 178.288 176.300 0.026 0.000 1.142 405 R CA 1.901 58.014 56.100 0.022 0.000 0.960 405 R CB -0.438 29.876 30.300 0.024 0.000 0.858 405 R HN 0.361 nan 8.270 nan 0.000 0.439 406 V N -0.003 119.931 119.914 0.033 0.000 2.307 406 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 406 V C 2.387 178.509 176.094 0.046 0.000 1.045 406 V CA 1.613 63.939 62.300 0.042 0.000 1.024 406 V CB -0.296 31.556 31.823 0.048 0.000 0.651 406 V HN 0.180 nan 8.190 nan 0.000 0.449 407 V N 1.596 121.534 119.914 0.041 0.000 2.255 407 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 407 V C 2.631 178.748 176.094 0.038 0.000 1.051 407 V CA 2.647 64.974 62.300 0.045 0.000 1.018 407 V CB -0.948 30.898 31.823 0.038 0.000 0.641 407 V HN 0.697 nan 8.190 nan 0.000 0.445 408 R N 0.149 120.656 120.500 0.013 0.000 2.285 408 R HA -0.107 4.233 4.340 -0.000 0.000 0.213 408 R C 1.859 178.146 176.300 -0.020 0.000 1.068 408 R CA 1.636 57.724 56.100 -0.019 0.000 1.004 408 R CB -0.261 30.010 30.300 -0.047 0.000 0.873 408 R HN 0.563 nan 8.270 nan 0.000 0.467 409 E N 0.778 120.983 120.200 0.008 0.000 2.099 409 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 409 E C 1.837 178.451 176.600 0.023 0.000 0.962 409 E CA 0.414 56.819 56.400 0.007 0.000 0.826 409 E CB 0.406 30.118 29.700 0.019 0.000 0.788 409 E HN 0.102 nan 8.360 nan 0.000 0.461 410 V N 0.385 120.338 119.914 0.065 0.000 2.453 410 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 410 V C 2.210 178.414 176.094 0.183 0.000 1.048 410 V CA 1.248 63.626 62.300 0.130 0.000 1.049 410 V CB -0.222 31.686 31.823 0.143 0.000 0.672 410 V HN 0.505 nan 8.190 nan 0.000 0.457 411 C N -0.555 118.834 119.300 0.148 0.000 2.466 411 C HA -0.092 4.368 4.460 -0.000 0.000 0.278 411 C C 3.126 178.237 174.990 0.202 0.000 1.288 411 C CA 1.152 60.318 59.018 0.248 0.000 1.722 411 C CB -0.908 26.969 27.740 0.228 0.000 2.017 411 C HN 0.578 nan 8.230 nan 0.000 0.488 412 S N 0.659 116.403 115.700 0.074 0.000 2.353 412 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 412 S C 1.924 176.524 174.600 -0.000 0.000 1.035 412 S CA 1.739 59.961 58.200 0.036 0.000 1.025 412 S CB -0.398 62.763 63.200 -0.066 0.000 0.902 412 S HN 0.697 nan 8.310 nan 0.000 0.440 413 K N -0.175 120.156 120.400 -0.115 0.000 2.074 413 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 413 K C 1.624 177.893 176.600 -0.552 0.000 1.048 413 K CA 1.721 57.800 56.287 -0.348 0.000 0.926 413 K CB -0.201 31.994 32.500 -0.508 0.000 0.713 413 K HN 0.471 nan 8.250 nan 0.000 0.444 414 Y N -1.785 118.377 120.300 -0.231 0.000 2.479 414 Y HA 0.092 4.642 4.550 -0.000 0.000 0.283 414 Y C 1.571 177.155 175.900 -0.526 0.000 1.109 414 Y CA 0.371 58.199 58.100 -0.453 0.000 1.239 414 Y CB 0.212 38.268 38.460 -0.674 0.000 1.108 414 Y HN -0.021 nan 8.280 nan 0.000 0.548 415 F N -2.789 117.089 119.950 -0.121 0.000 2.399 415 F HA 0.085 4.612 4.527 -0.000 0.000 0.282 415 F C 0.484 176.208 175.800 -0.128 0.000 1.027 415 F CA -0.496 57.367 58.000 -0.228 0.000 1.333 415 F CB -0.452 38.349 39.000 -0.330 0.000 1.132 415 F HN -0.270 nan 8.300 nan 0.000 0.590 416 Y N 3.241 123.572 120.300 0.051 0.000 2.846 416 Y HA -0.075 4.475 4.550 -0.000 0.000 0.352 416 Y C 0.478 176.399 175.900 0.035 0.000 1.298 416 Y CA 0.000 58.104 58.100 0.006 0.000 1.634 416 Y CB -0.732 37.711 38.460 -0.029 0.000 1.214 416 Y HN 0.204 nan 8.280 nan 0.000 0.529 417 D N 2.861 123.075 120.400 -0.310 0.000 2.705 417 D HA -0.211 4.429 4.640 -0.000 0.000 0.240 417 D C -1.098 175.189 176.300 -0.021 0.000 1.137 417 D CA 0.780 54.700 54.000 -0.134 0.000 0.677 417 D CB -0.531 40.200 40.800 -0.115 0.000 1.049 417 D HN 0.593 nan 8.370 nan 0.000 0.427 418 Q N -0.440 119.352 119.800 -0.013 0.000 2.387 418 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 418 Q C -0.246 175.788 176.000 0.056 0.000 1.089 418 Q CA -0.600 55.205 55.803 0.002 0.000 0.824 418 Q CB 1.935 30.636 28.738 -0.062 0.000 1.367 418 Q HN 0.286 nan 8.270 nan 0.000 0.443 419 C N 3.299 122.668 119.300 0.115 0.000 2.482 419 C HA 0.415 4.875 4.460 -0.000 0.000 0.378 419 C C -1.849 173.308 174.990 0.279 0.000 1.284 419 C CA -0.823 58.329 59.018 0.223 0.000 1.826 419 C CB -0.350 27.553 27.740 0.271 0.000 2.473 419 C HN 0.511 nan 8.230 nan 0.000 0.562 420 P HA 0.466 nan 4.420 nan 0.000 0.278 420 P C -1.002 176.516 177.300 0.364 0.000 1.258 420 P CA -0.284 62.989 63.100 0.288 0.000 0.811 420 P CB 0.725 32.543 31.700 0.197 0.000 1.063 421 A N 1.370 124.373 122.820 0.305 0.000 2.276 421 A HA 0.576 4.896 4.320 -0.000 0.000 0.316 421 A C -0.652 177.017 177.584 0.141 0.000 1.229 421 A CA -0.538 51.557 52.037 0.097 0.000 0.851 421 A CB 0.256 19.204 19.000 -0.086 0.000 1.165 421 A HN 0.326 nan 8.150 nan 0.000 0.513 422 V N 1.658 121.659 119.914 0.144 0.000 2.540 422 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 422 V C 0.221 176.367 176.094 0.087 0.000 1.035 422 V CA -0.211 62.174 62.300 0.141 0.000 0.873 422 V CB 1.617 33.561 31.823 0.202 0.000 0.992 422 V HN 1.220 nan 8.190 nan 0.000 0.428 423 A N 3.292 126.156 122.820 0.073 0.000 2.359 423 A HA 0.916 5.236 4.320 -0.000 0.000 0.303 423 A C -0.060 177.599 177.584 0.127 0.000 1.066 423 A CA -0.139 51.956 52.037 0.097 0.000 0.730 423 A CB 1.594 20.650 19.000 0.093 0.000 1.211 423 A HN 1.115 nan 8.150 nan 0.000 0.439 424 G N 0.404 109.316 108.800 0.186 0.000 2.524 424 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 424 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 424 G C -1.346 173.785 174.900 0.384 0.000 1.279 424 G CA -0.585 44.646 45.100 0.217 0.000 0.974 424 G HN 0.878 nan 8.290 nan 0.000 0.484 425 F N 1.021 121.060 119.950 0.148 0.000 2.628 425 F HA 0.586 5.113 4.527 -0.000 0.000 0.309 425 F C 0.548 176.390 175.800 0.070 0.000 1.108 425 F CA 0.503 58.568 58.000 0.109 0.000 0.971 425 F CB 1.988 41.012 39.000 0.040 0.000 1.279 425 F HN 1.349 nan 8.300 nan 0.000 0.441 426 G N 4.331 112.993 108.800 -0.231 0.000 2.445 426 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.212 426 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.212 426 G C -3.122 171.752 174.900 -0.043 0.000 1.217 426 G CA -0.803 44.137 45.100 -0.266 0.000 1.002 426 G HN 0.449 nan 8.290 nan 0.000 0.574 427 P HA 0.351 nan 4.420 nan 0.000 0.244 427 P C 0.847 178.202 177.300 0.092 0.000 1.769 427 P CA -0.039 63.081 63.100 0.032 0.000 1.102 427 P CB -0.796 30.921 31.700 0.029 0.000 1.937 428 I N -1.766 118.863 120.570 0.098 0.000 3.891 428 I HA 0.247 4.416 4.170 -0.000 0.000 0.331 428 I C 1.434 177.615 176.117 0.108 0.000 1.406 428 I CA -0.158 61.212 61.300 0.118 0.000 1.139 428 I CB -0.163 37.917 38.000 0.135 0.000 1.056 428 I HN 0.076 nan 8.210 nan 0.000 0.399 429 E N 2.734 122.993 120.200 0.098 0.000 2.097 429 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 429 E C 1.943 178.594 176.600 0.085 0.000 1.000 429 E CA 2.147 58.598 56.400 0.085 0.000 0.804 429 E CB 0.023 29.771 29.700 0.080 0.000 0.740 429 E HN 0.855 nan 8.360 nan 0.000 0.454 430 Q N 0.571 120.429 119.800 0.096 0.000 2.322 430 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 430 Q C 0.105 176.154 176.000 0.082 0.000 0.923 430 Q CA -0.255 55.594 55.803 0.077 0.000 0.949 430 Q CB 0.032 28.803 28.738 0.055 0.000 1.039 430 Q HN 0.128 nan 8.270 nan 0.000 0.496 431 L N 2.801 124.083 121.223 0.099 0.000 2.462 431 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 431 L C -2.337 174.585 176.870 0.086 0.000 1.166 431 L CA -1.737 53.167 54.840 0.107 0.000 0.880 431 L CB 0.401 42.529 42.059 0.115 0.000 1.142 431 L HN 0.089 nan 8.230 nan 0.000 0.473 432 P HA 0.040 nan 4.420 nan 0.000 0.267 432 P C -1.061 176.277 177.300 0.062 0.000 1.200 432 P CA -0.235 62.898 63.100 0.055 0.000 0.772 432 P CB 0.361 32.085 31.700 0.041 0.000 0.855 433 D N 0.482 120.918 120.400 0.058 0.000 2.419 433 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 433 D C 0.930 177.285 176.300 0.092 0.000 1.165 433 D CA 0.184 54.234 54.000 0.083 0.000 0.882 433 D CB 0.280 41.123 40.800 0.072 0.000 1.201 433 D HN 0.388 nan 8.370 nan 0.000 0.443 434 Y N 2.879 123.204 120.300 0.042 0.000 2.165 434 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 434 Y C 1.851 177.783 175.900 0.052 0.000 1.155 434 Y CA 1.753 59.881 58.100 0.046 0.000 1.164 434 Y CB -0.105 38.376 38.460 0.035 0.000 0.978 434 Y HN 0.490 nan 8.280 nan 0.000 0.513 435 N N 0.295 119.092 118.700 0.161 0.000 2.149 435 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 435 N C 1.821 177.332 175.510 0.002 0.000 1.019 435 N CA 1.671 54.781 53.050 0.101 0.000 0.857 435 N CB -0.311 38.246 38.487 0.117 0.000 0.997 435 N HN 0.487 nan 8.380 nan 0.000 0.426 436 R N 0.421 120.915 120.500 -0.010 0.000 2.115 436 R HA 0.118 4.458 4.340 -0.000 0.000 0.226 436 R C 2.272 178.525 176.300 -0.077 0.000 1.100 436 R CA 0.551 56.635 56.100 -0.028 0.000 0.980 436 R CB -0.138 30.161 30.300 -0.001 0.000 0.875 436 R HN 0.244 nan 8.270 nan 0.000 0.445 437 I N 0.411 120.901 120.570 -0.135 0.000 2.315 437 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 437 I C 2.532 178.518 176.117 -0.217 0.000 1.117 437 I CA 0.974 62.173 61.300 -0.169 0.000 1.404 437 I CB -0.133 37.733 38.000 -0.224 0.000 1.071 437 I HN 0.026 nan 8.210 nan 0.000 0.419 438 R N 0.699 121.016 120.500 -0.305 0.000 2.115 438 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 438 R C 2.209 178.485 176.300 -0.040 0.000 1.100 438 R CA 1.464 57.459 56.100 -0.175 0.000 0.980 438 R CB -0.533 29.703 30.300 -0.108 0.000 0.875 438 R HN 0.045 nan 8.270 nan 0.000 0.445 439 S N -1.066 114.591 115.700 -0.071 0.000 2.489 439 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 439 S C 1.389 175.684 174.600 -0.509 0.000 0.995 439 S CA 0.772 58.853 58.200 -0.198 0.000 0.934 439 S CB 0.027 63.191 63.200 -0.061 0.000 0.771 439 S HN 0.631 nan 8.310 nan 0.000 0.522 440 G N 0.213 108.859 108.800 -0.256 0.000 2.985 440 G HA2 0.037 3.997 3.960 -0.000 0.000 0.209 440 G HA3 0.037 3.997 3.960 -0.000 0.000 0.209 440 G C 1.018 175.792 174.900 -0.210 0.000 1.165 440 G CA 0.007 44.989 45.100 -0.197 0.000 0.776 440 G HN 0.372 nan 8.290 nan 0.000 0.541 441 M N 0.416 119.893 119.600 -0.205 0.000 2.561 441 M HA 0.323 4.803 4.480 -0.000 0.000 0.238 441 M C 0.017 176.145 176.300 -0.287 0.000 1.131 441 M CA -0.102 55.113 55.300 -0.142 0.000 1.046 441 M CB -0.913 31.667 32.600 -0.032 0.000 1.532 441 M HN 0.359 nan 8.290 nan 0.000 0.497 442 F N -1.479 118.272 119.950 -0.333 0.000 2.643 442 F HA 0.708 5.235 4.527 -0.000 0.000 0.314 442 F C -1.765 174.018 175.800 -0.029 0.000 1.096 442 F CA -1.822 55.840 58.000 -0.563 0.000 0.953 442 F CB 0.811 39.543 39.000 -0.447 0.000 1.345 442 F HN 0.072 nan 8.300 nan 0.000 0.468 443 W N 3.514 125.026 121.300 0.353 0.000 2.739 443 W HA 0.658 5.318 4.660 -0.000 0.000 0.331 443 W C -0.965 175.856 176.519 0.503 0.000 1.049 443 W CA -2.385 55.165 57.345 0.341 0.000 1.234 443 W CB 0.544 30.060 29.460 0.092 0.000 1.404 443 W HN 0.721 nan 8.180 nan 0.000 0.477 444 L N 3.441 125.033 121.223 0.616 0.000 2.362 444 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 444 L C 2.417 179.453 176.870 0.277 0.000 1.134 444 L CA 0.935 56.026 54.840 0.418 0.000 0.807 444 L CB -0.491 41.743 42.059 0.292 0.000 0.927 444 L HN 0.577 nan 8.230 nan 0.000 0.447 445 R N -0.798 119.833 120.500 0.219 0.000 2.075 445 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 445 R C 0.922 177.392 176.300 0.284 0.000 1.126 445 R CA 1.005 57.175 56.100 0.118 0.000 0.963 445 R CB -0.137 30.106 30.300 -0.094 0.000 0.858 445 R HN 0.081 nan 8.270 nan 0.000 0.435 446 F N 0.000 120.148 119.950 0.330 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.175 58.000 0.292 0.000 1.383 446 F CB 0.000 39.238 39.000 0.397 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574