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 1wb2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFKNINLGI FGHIDHGKTT LSKVLTEIAS XXXXXXXPES QKRGITIDIG DATA SEQUENCE FSAFKLENYR ITLVDAPGHA DLIRAVVSAA DIIDLALIVV DAKEGPKTQT DATA SEQUENCE GEHMLILDHF NIPIIVVITK SDNAGTEEIK RTEMIMKSIL QSTHNLKNSS DATA SEQUENCE IIPISAKTGF GVDELKNLII TTLNNAEIIR NTESYFKMPL DHAFPIKGAG DATA SEQUENCE TVVTGTINKG IVKVGDELKV LPINMSTKVR SIQYFKESVM EAKAGDRVGM DATA SEQUENCE AIQGVDAKQI YRGXILTSKD TKLQTVDKIV AKIKISDIFK YNLTPKMKVH DATA SEQUENCE LNVGMLIVPA VAVPFKKVTF GKTEENIILN EVISGNEXYX AFELEEKVLA DATA SEQUENCE EVGDRVLITR LDLPPTTLRI XGHGLIEEFK PIKDLNIKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.092 176.300 -0.346 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.454 32.600 -0.244 0.000 1.302 2 D N 0.896 120.896 120.400 -0.666 0.000 2.339 2 D HA 0.589 5.231 4.640 0.003 0.000 0.241 2 D C -1.673 174.039 176.300 -0.980 0.000 1.183 2 D CA 0.441 54.088 54.000 -0.588 0.000 0.859 2 D CB 0.352 40.899 40.800 -0.421 0.000 1.067 2 D HN 0.241 nan 8.370 nan 0.000 0.484 3 F N 2.080 121.943 119.950 -0.145 0.000 2.664 3 F HA 0.454 4.982 4.527 0.002 0.000 0.317 3 F C 0.047 175.739 175.800 -0.180 0.000 1.108 3 F CA -0.962 56.933 58.000 -0.175 0.000 0.957 3 F CB 1.636 40.529 39.000 -0.177 0.000 1.365 3 F HN -0.012 nan 8.300 nan 0.000 0.475 4 K N 1.218 121.659 120.400 0.068 0.000 2.535 4 K HA 0.318 4.640 4.320 0.003 0.000 0.250 4 K C -1.539 175.098 176.600 0.062 0.000 0.948 4 K CA -0.617 55.662 56.287 -0.013 0.000 0.796 4 K CB 2.022 34.437 32.500 -0.141 0.000 1.216 4 K HN 0.668 nan 8.250 nan 0.000 0.432 5 N N 3.685 122.421 118.700 0.061 0.000 2.406 5 N HA 0.239 4.981 4.740 0.003 0.000 0.251 5 N C -0.279 175.312 175.510 0.135 0.000 1.069 5 N CA -0.410 52.716 53.050 0.127 0.000 0.947 5 N CB 0.770 39.319 38.487 0.103 0.000 1.111 5 N HN 0.237 nan 8.380 nan 0.000 0.497 6 I N 1.759 122.421 120.570 0.153 0.000 2.607 6 I HA 0.293 4.464 4.170 0.003 0.000 0.305 6 I C -0.032 176.126 176.117 0.069 0.000 0.995 6 I CA -0.737 60.633 61.300 0.117 0.000 1.148 6 I CB 1.535 39.611 38.000 0.126 0.000 1.323 6 I HN 0.485 nan 8.210 nan 0.000 0.461 7 N N 5.558 124.293 118.700 0.060 0.000 2.617 7 N HA 0.326 5.067 4.740 0.003 0.000 0.263 7 N C -0.848 174.698 175.510 0.059 0.000 1.074 7 N CA -0.389 52.686 53.050 0.043 0.000 0.841 7 N CB 2.481 40.997 38.487 0.048 0.000 1.221 7 N HN 0.454 nan 8.380 nan 0.000 0.529 8 L N 1.055 122.308 121.223 0.050 0.000 2.371 8 L HA 0.499 4.841 4.340 0.003 0.000 0.272 8 L C 0.528 177.444 176.870 0.076 0.000 1.124 8 L CA -0.384 54.506 54.840 0.083 0.000 0.816 8 L CB 0.864 42.985 42.059 0.104 0.000 1.129 8 L HN 0.469 nan 8.230 nan 0.000 0.448 9 G N 5.201 114.082 108.800 0.135 0.000 2.671 9 G HA2 0.472 4.434 3.960 0.003 0.000 0.318 9 G HA3 0.472 4.434 3.960 0.003 0.000 0.318 9 G C -0.863 174.040 174.900 0.005 0.000 1.250 9 G CA -0.437 44.694 45.100 0.052 0.000 1.028 9 G HN 0.392 nan 8.290 nan 0.000 0.501 10 I N 2.635 123.087 120.570 -0.196 0.000 2.396 10 I HA 0.424 4.596 4.170 0.003 0.000 0.289 10 I C -0.091 175.869 176.117 -0.261 0.000 1.056 10 I CA 0.177 61.433 61.300 -0.072 0.000 1.365 10 I CB 0.229 38.199 38.000 -0.050 0.000 1.407 10 I HN 0.371 nan 8.210 nan 0.000 0.509 11 F N 2.679 122.716 119.950 0.144 0.000 3.208 11 F HA 0.876 5.404 4.527 0.003 0.000 0.286 11 F C 0.878 176.775 175.800 0.162 0.000 1.532 11 F CA -0.524 57.622 58.000 0.243 0.000 1.004 11 F CB -0.166 39.107 39.000 0.455 0.000 1.777 11 F HN 0.516 nan 8.300 nan 0.000 0.384 12 G N -0.430 108.563 108.800 0.321 0.000 2.697 12 G HA2 -0.044 3.918 3.960 0.003 0.000 0.686 12 G HA3 -0.044 3.918 3.960 0.003 0.000 0.686 12 G C -1.353 173.519 174.900 -0.048 0.000 1.179 12 G CA -0.904 44.239 45.100 0.072 0.000 0.765 12 G HN 1.061 nan 8.290 nan 0.000 0.649 13 H N 1.054 120.067 119.070 -0.095 0.000 3.187 13 H HA 0.313 4.870 4.556 0.003 0.000 0.286 13 H C 1.395 176.431 175.328 -0.488 0.000 0.944 13 H CA 0.315 56.200 56.048 -0.271 0.000 1.429 13 H CB 0.321 29.969 29.762 -0.191 0.000 1.483 13 H HN 1.100 nan 8.280 nan 0.000 0.555 14 I N 4.820 124.922 120.570 -0.780 0.000 3.173 14 I HA -0.247 3.925 4.170 0.003 0.000 0.323 14 I C 1.103 176.916 176.117 -0.508 0.000 1.194 14 I CA 1.485 62.464 61.300 -0.535 0.000 1.464 14 I CB 0.022 37.731 38.000 -0.484 0.000 1.295 14 I HN 1.124 nan 8.210 nan 0.000 0.556 15 D N 2.547 122.805 120.400 -0.237 0.000 2.495 15 D HA -0.274 4.368 4.640 0.003 0.000 0.175 15 D C -0.060 176.243 176.300 0.004 0.000 1.040 15 D CA 1.967 55.901 54.000 -0.110 0.000 1.049 15 D CB -1.028 39.724 40.800 -0.080 0.000 1.105 15 D HN 0.946 nan 8.370 nan 0.000 0.457 16 H N -0.805 118.313 119.070 0.080 0.000 2.355 16 H HA 0.607 5.164 4.556 0.003 0.000 0.232 16 H C 0.741 176.097 175.328 0.047 0.000 1.422 16 H CA -0.180 55.907 56.048 0.065 0.000 1.261 16 H CB 0.245 30.053 29.762 0.076 0.000 1.595 16 H HN 0.296 nan 8.280 nan 0.000 0.529 17 G N 0.992 109.903 108.800 0.185 0.000 2.970 17 G HA2 -0.180 3.782 3.960 0.003 0.000 0.249 17 G HA3 -0.180 3.782 3.960 0.003 0.000 0.249 17 G C -0.228 174.736 174.900 0.106 0.000 1.113 17 G CA 0.003 45.177 45.100 0.123 0.000 1.119 17 G HN 0.593 nan 8.290 nan 0.000 0.552 18 K N -0.894 119.547 120.400 0.069 0.000 3.654 18 K HA 0.278 4.599 4.320 0.003 0.000 0.263 18 K C 2.698 179.309 176.600 0.019 0.000 1.476 18 K CA 0.373 56.690 56.287 0.049 0.000 1.369 18 K CB -0.558 31.967 32.500 0.042 0.000 2.428 18 K HN 0.458 nan 8.250 nan 0.000 0.520 19 T N 0.964 115.522 114.554 0.007 0.000 2.812 19 T HA -0.292 4.059 4.350 0.003 0.000 0.261 19 T C 1.966 176.662 174.700 -0.007 0.000 1.031 19 T CA 2.550 64.647 62.100 -0.005 0.000 1.158 19 T CB -1.466 67.398 68.868 -0.006 0.000 0.836 19 T HN 0.534 nan 8.240 nan 0.000 0.488 20 T N 1.739 116.294 114.554 0.000 0.000 2.614 20 T HA -0.080 4.271 4.350 0.003 0.000 0.263 20 T C 1.806 176.495 174.700 -0.018 0.000 1.055 20 T CA 1.141 63.238 62.100 -0.005 0.000 1.162 20 T CB -1.033 67.839 68.868 0.007 0.000 0.863 20 T HN 0.268 nan 8.240 nan 0.000 0.414 21 L N 1.936 123.152 121.223 -0.011 0.000 2.058 21 L HA -0.258 4.083 4.340 0.003 0.000 0.226 21 L C 2.554 179.387 176.870 -0.060 0.000 1.089 21 L CA 2.362 57.184 54.840 -0.028 0.000 0.799 21 L CB -1.280 40.775 42.059 -0.006 0.000 0.900 21 L HN 0.400 nan 8.230 nan 0.000 0.442 22 S N -0.490 115.184 115.700 -0.043 0.000 2.359 22 S HA -0.212 4.259 4.470 0.003 0.000 0.222 22 S C 1.793 176.353 174.600 -0.067 0.000 1.038 22 S CA 1.637 59.807 58.200 -0.050 0.000 1.051 22 S CB -0.438 62.748 63.200 -0.023 0.000 0.944 22 S HN 0.454 nan 8.310 nan 0.000 0.433 23 K N 1.021 121.392 120.400 -0.048 0.000 2.211 23 K HA -0.043 4.278 4.320 0.003 0.000 0.204 23 K C 2.087 178.646 176.600 -0.069 0.000 1.047 23 K CA 0.786 57.045 56.287 -0.048 0.000 0.935 23 K CB -0.829 31.652 32.500 -0.032 0.000 0.728 23 K HN 0.316 nan 8.250 nan 0.000 0.452 24 V N 2.049 121.915 119.914 -0.080 0.000 2.239 24 V HA -0.215 3.907 4.120 0.003 0.000 0.236 24 V C 2.537 178.528 176.094 -0.172 0.000 1.040 24 V CA 1.265 63.506 62.300 -0.098 0.000 0.996 24 V CB -0.782 30.992 31.823 -0.081 0.000 0.640 24 V HN 0.127 nan 8.190 nan 0.000 0.456 25 L N -0.007 121.065 121.223 -0.251 0.000 2.040 25 L HA -0.337 4.004 4.340 0.003 0.000 0.228 25 L C 2.509 179.016 176.870 -0.605 0.000 1.092 25 L CA 2.352 56.887 54.840 -0.508 0.000 0.805 25 L CB -1.392 40.278 42.059 -0.649 0.000 0.905 25 L HN 0.484 nan 8.230 nan 0.000 0.443 26 T N -0.681 113.634 114.554 -0.399 0.000 2.275 26 T HA -0.296 4.055 4.350 0.003 0.000 0.215 26 T C 1.627 176.260 174.700 -0.112 0.000 1.557 26 T CA 1.721 63.717 62.100 -0.174 0.000 1.287 26 T CB -0.463 68.368 68.868 -0.063 0.000 0.868 26 T HN 0.382 nan 8.240 nan 0.000 0.385 27 E N 0.936 121.094 120.200 -0.070 0.000 2.114 27 E HA -0.180 4.171 4.350 0.003 0.000 0.199 27 E C 2.172 178.742 176.600 -0.049 0.000 1.008 27 E CA 1.482 57.857 56.400 -0.041 0.000 0.810 27 E CB -0.579 29.100 29.700 -0.035 0.000 0.739 27 E HN 0.741 nan 8.360 nan 0.000 0.456 28 I N -2.290 118.228 120.570 -0.086 0.000 3.102 28 I HA -0.116 4.056 4.170 0.003 0.000 0.278 28 I C 1.912 177.992 176.117 -0.061 0.000 1.316 28 I CA 0.969 62.224 61.300 -0.075 0.000 1.425 28 I CB -0.113 37.829 38.000 -0.097 0.000 1.073 28 I HN -0.059 nan 8.210 nan 0.000 0.503 29 A N 1.068 123.855 122.820 -0.055 0.000 1.942 29 A HA 0.189 4.510 4.320 0.003 0.000 0.209 29 A C 1.552 179.161 177.584 0.041 0.000 1.214 29 A CA 0.764 52.811 52.037 0.017 0.000 0.686 29 A CB -0.381 18.671 19.000 0.087 0.000 0.871 29 A HN 0.590 nan 8.150 nan 0.000 0.460 39 E N 0.688 120.885 120.200 -0.005 0.000 2.292 39 E HA 0.198 4.549 4.350 0.003 0.000 0.265 39 E C 1.265 177.859 176.600 -0.011 0.000 1.093 39 E CA 0.440 56.836 56.400 -0.008 0.000 0.922 39 E CB 0.585 30.280 29.700 -0.008 0.000 1.001 39 E HN 0.464 nan 8.360 nan 0.000 0.444 40 S N 3.753 119.446 115.700 -0.012 0.000 2.444 40 S HA -0.425 4.046 4.470 0.003 0.000 0.274 40 S C 1.515 176.106 174.600 -0.016 0.000 1.130 40 S CA 1.612 59.803 58.200 -0.014 0.000 1.243 40 S CB -0.336 62.853 63.200 -0.018 0.000 1.166 40 S HN 0.656 nan 8.310 nan 0.000 0.439 41 Q N 0.842 120.631 119.800 -0.019 0.000 2.515 41 Q HA 0.136 4.478 4.340 0.003 0.000 0.212 41 Q C 2.034 178.023 176.000 -0.018 0.000 0.970 41 Q CA 0.310 56.102 55.803 -0.020 0.000 0.941 41 Q CB -0.084 28.640 28.738 -0.023 0.000 0.998 41 Q HN 0.606 nan 8.270 nan 0.000 0.518 42 K N 0.588 120.978 120.400 -0.016 0.000 2.057 42 K HA -0.145 4.177 4.320 0.003 0.000 0.206 42 K C 1.944 178.534 176.600 -0.015 0.000 1.050 42 K CA 1.153 57.431 56.287 -0.015 0.000 0.935 42 K CB 0.037 32.530 32.500 -0.012 0.000 0.715 42 K HN 0.238 nan 8.250 nan 0.000 0.439 43 R N 0.668 121.160 120.500 -0.014 0.000 2.241 43 R HA -0.012 4.329 4.340 0.003 0.000 0.224 43 R C 1.159 177.450 176.300 -0.016 0.000 1.101 43 R CA 0.863 56.956 56.100 -0.013 0.000 0.995 43 R CB -0.670 29.624 30.300 -0.011 0.000 0.870 43 R HN -0.019 nan 8.270 nan 0.000 0.463 44 G N 0.597 109.387 108.800 -0.018 0.000 2.683 44 G HA2 0.265 4.226 3.960 0.003 0.000 0.260 44 G HA3 0.265 4.226 3.960 0.003 0.000 0.260 44 G C 0.465 175.351 174.900 -0.024 0.000 1.238 44 G CA -0.539 44.548 45.100 -0.021 0.000 0.934 44 G HN 0.128 nan 8.290 nan 0.000 0.534 45 I N -1.215 119.337 120.570 -0.029 0.000 4.774 45 I HA 0.075 4.246 4.170 0.003 0.000 0.330 45 I C 1.500 177.591 176.117 -0.044 0.000 1.287 45 I CA 0.282 61.562 61.300 -0.034 0.000 1.311 45 I CB -0.061 37.920 38.000 -0.032 0.000 1.315 45 I HN 0.469 nan 8.210 nan 0.000 0.459 46 T N 5.707 120.233 114.554 -0.047 0.000 2.866 46 T HA 0.091 4.443 4.350 0.003 0.000 0.293 46 T C 0.790 175.448 174.700 -0.070 0.000 1.005 46 T CA -0.355 61.708 62.100 -0.061 0.000 1.162 46 T CB -0.117 68.716 68.868 -0.059 0.000 0.968 46 T HN 0.152 nan 8.240 nan 0.000 0.530 47 I N 2.704 123.221 120.570 -0.089 0.000 3.003 47 I HA 0.198 4.369 4.170 0.003 0.000 0.294 47 I C 0.360 176.415 176.117 -0.103 0.000 1.237 47 I CA -0.042 61.200 61.300 -0.096 0.000 1.417 47 I CB -0.088 37.836 38.000 -0.128 0.000 1.340 47 I HN 0.555 nan 8.210 nan 0.000 0.594 48 D N 4.873 125.227 120.400 -0.078 0.000 2.551 48 D HA 0.266 4.908 4.640 0.003 0.000 0.294 48 D C 1.029 177.277 176.300 -0.086 0.000 1.201 48 D CA -0.504 53.450 54.000 -0.077 0.000 0.941 48 D CB 0.166 40.945 40.800 -0.035 0.000 0.995 48 D HN 0.401 nan 8.370 nan 0.000 0.502 49 I N 0.933 121.361 120.570 -0.236 0.000 2.916 49 I HA 0.097 4.268 4.170 0.003 0.000 0.267 49 I C 1.705 177.547 176.117 -0.458 0.000 1.263 49 I CA 1.016 62.017 61.300 -0.499 0.000 1.471 49 I CB -1.029 36.513 38.000 -0.763 0.000 1.089 49 I HN 0.617 nan 8.210 nan 0.000 0.468 50 G N 0.034 108.760 108.800 -0.122 0.000 2.147 50 G HA2 -0.199 3.763 3.960 0.003 0.000 0.128 50 G HA3 -0.199 3.763 3.960 0.003 0.000 0.128 50 G C 0.134 175.283 174.900 0.415 0.000 1.026 50 G CA -0.580 44.592 45.100 0.120 0.000 0.693 50 G HN 0.113 nan 8.290 nan 0.000 0.499 51 F N 2.140 121.995 119.950 -0.159 0.000 2.750 51 F HA 0.440 4.969 4.527 0.003 0.000 0.297 51 F C 1.220 176.898 175.800 -0.204 0.000 1.138 51 F CA -1.263 56.621 58.000 -0.192 0.000 1.346 51 F CB 0.390 39.269 39.000 -0.201 0.000 0.965 51 F HN 0.055 nan 8.300 nan 0.000 0.514 52 S N 1.804 117.524 115.700 0.034 0.000 2.509 52 S HA 0.530 5.001 4.470 0.003 0.000 0.287 52 S C 0.449 175.021 174.600 -0.047 0.000 1.248 52 S CA -0.105 58.091 58.200 -0.005 0.000 1.089 52 S CB 0.088 63.300 63.200 0.019 0.000 0.900 52 S HN 0.359 nan 8.310 nan 0.000 0.496 53 A N 3.484 126.231 122.820 -0.122 0.000 2.435 53 A HA 0.928 5.249 4.320 0.003 0.000 0.304 53 A C -0.787 176.787 177.584 -0.018 0.000 1.064 53 A CA -0.912 50.966 52.037 -0.265 0.000 0.727 53 A CB 1.102 19.551 19.000 -0.918 0.000 1.284 53 A HN 0.828 nan 8.150 nan 0.000 0.415 54 F N -0.792 119.121 119.950 -0.061 0.000 2.668 54 F HA 0.821 5.350 4.527 0.002 0.000 0.309 54 F C -0.817 175.111 175.800 0.214 0.000 1.117 54 F CA -1.121 56.923 58.000 0.072 0.000 0.951 54 F CB 1.487 40.506 39.000 0.033 0.000 1.323 54 F HN 0.449 nan 8.300 nan 0.000 0.451 55 K N 1.819 122.385 120.400 0.278 0.000 2.172 55 K HA 0.706 5.028 4.320 0.003 0.000 0.276 55 K C -1.867 174.883 176.600 0.249 0.000 1.013 55 K CA -0.438 55.944 56.287 0.158 0.000 0.913 55 K CB 1.369 33.939 32.500 0.117 0.000 1.055 55 K HN 0.750 nan 8.250 nan 0.000 0.461 56 L N 3.979 125.320 121.223 0.196 0.000 2.441 56 L HA 0.236 4.578 4.340 0.003 0.000 0.270 56 L C -0.915 176.119 176.870 0.274 0.000 0.973 56 L CA -0.202 54.792 54.840 0.257 0.000 0.842 56 L CB 1.652 43.872 42.059 0.269 0.000 1.239 56 L HN 0.836 nan 8.230 nan 0.000 0.406 57 E N 6.033 126.370 120.200 0.229 0.000 0.833 57 E HA -0.320 4.031 4.350 0.003 0.000 0.226 57 E C 0.475 177.220 176.600 0.242 0.000 0.613 57 E CA 1.419 57.941 56.400 0.205 0.000 0.673 57 E CB -0.442 29.351 29.700 0.154 0.000 0.966 57 E HN 0.949 nan 8.360 nan 0.000 0.262 58 N N 1.315 120.150 118.700 0.225 0.000 2.968 58 N HA -0.218 4.524 4.740 0.003 0.000 0.199 58 N C -1.241 174.323 175.510 0.090 0.000 0.935 58 N CA 1.139 54.239 53.050 0.083 0.000 1.036 58 N CB -1.345 37.087 38.487 -0.091 0.000 1.008 58 N HN 0.282 nan 8.380 nan 0.000 0.568 59 Y N 1.161 121.554 120.300 0.155 0.000 2.496 59 Y HA 0.672 5.223 4.550 0.002 0.000 0.331 59 Y C 0.940 176.843 175.900 0.005 0.000 1.140 59 Y CA -0.459 57.696 58.100 0.092 0.000 1.166 59 Y CB 1.066 39.544 38.460 0.031 0.000 1.249 59 Y HN -0.083 nan 8.280 nan 0.000 0.479 60 R N 2.330 122.882 120.500 0.087 0.000 2.422 60 R HA 0.495 4.837 4.340 0.003 0.000 0.307 60 R C -1.882 174.485 176.300 0.113 0.000 1.004 60 R CA -0.687 55.359 56.100 -0.090 0.000 0.882 60 R CB 0.953 30.897 30.300 -0.593 0.000 1.164 60 R HN 0.478 nan 8.270 nan 0.000 0.489 61 I N 1.997 122.516 120.570 -0.086 0.000 2.355 61 I HA 0.224 4.395 4.170 0.003 0.000 0.288 61 I C 0.402 176.327 176.117 -0.319 0.000 0.999 61 I CA -0.512 60.601 61.300 -0.312 0.000 1.163 61 I CB 1.864 39.359 38.000 -0.841 0.000 1.316 61 I HN 0.439 nan 8.210 nan 0.000 0.454 62 T N 4.878 119.326 114.554 -0.176 0.000 2.821 62 T HA 0.716 5.067 4.350 0.003 0.000 0.307 62 T C -0.310 174.334 174.700 -0.094 0.000 1.034 62 T CA -0.891 61.076 62.100 -0.221 0.000 0.953 62 T CB 0.350 69.038 68.868 -0.299 0.000 0.968 62 T HN 0.284 nan 8.240 nan 0.000 0.462 63 L N 1.907 123.117 121.223 -0.020 0.000 2.350 63 L HA 0.684 5.025 4.340 0.003 0.000 0.275 63 L C 0.339 177.200 176.870 -0.014 0.000 1.099 63 L CA -1.330 53.523 54.840 0.022 0.000 0.808 63 L CB 0.314 42.436 42.059 0.105 0.000 1.149 63 L HN 0.438 nan 8.230 nan 0.000 0.442 64 V N 3.031 122.925 119.914 -0.032 0.000 2.339 64 V HA 0.408 4.529 4.120 0.003 0.000 0.261 64 V C -0.661 175.340 176.094 -0.156 0.000 1.058 64 V CA -0.114 62.147 62.300 -0.064 0.000 0.897 64 V CB 0.232 32.029 31.823 -0.043 0.000 1.052 64 V HN 1.080 nan 8.190 nan 0.000 0.480 65 D N 6.025 126.358 120.400 -0.112 0.000 2.492 65 D HA 0.712 5.353 4.640 0.003 0.000 0.248 65 D C -0.299 175.945 176.300 -0.093 0.000 1.101 65 D CA -0.148 53.767 54.000 -0.142 0.000 0.840 65 D CB 1.904 42.660 40.800 -0.074 0.000 1.209 65 D HN 0.699 nan 8.370 nan 0.000 0.524 66 A N 3.633 126.382 122.820 -0.118 0.000 2.299 66 A HA 0.712 5.033 4.320 0.003 0.000 0.332 66 A C -1.639 175.935 177.584 -0.016 0.000 1.131 66 A CA -1.223 50.788 52.037 -0.043 0.000 0.844 66 A CB 1.115 20.092 19.000 -0.038 0.000 1.251 66 A HN 0.662 nan 8.150 nan 0.000 0.486 67 P HA 0.125 nan 4.420 nan 0.000 0.213 67 P C 0.681 177.994 177.300 0.021 0.000 1.156 67 P CA 1.100 64.206 63.100 0.010 0.000 0.884 67 P CB 0.242 31.948 31.700 0.011 0.000 0.774 68 G N -0.511 108.310 108.800 0.035 0.000 2.533 68 G HA2 0.308 4.270 3.960 0.003 0.000 0.310 68 G HA3 0.308 4.270 3.960 0.003 0.000 0.310 68 G C 0.062 175.031 174.900 0.115 0.000 1.266 68 G CA -0.119 45.016 45.100 0.058 0.000 0.967 68 G HN 0.113 nan 8.290 nan 0.000 0.493 69 H N 3.267 122.355 119.070 0.030 0.000 1.457 69 H HA -0.464 4.094 4.556 0.002 0.000 0.091 69 H C 2.806 178.164 175.328 0.050 0.000 1.089 69 H CA 3.729 59.821 56.048 0.074 0.000 1.900 69 H CB -0.592 29.204 29.762 0.057 0.000 2.256 69 H HN 0.780 nan 8.280 nan 0.000 0.961 70 A N 0.003 122.850 122.820 0.046 0.000 1.997 70 A HA -0.395 3.926 4.320 0.003 0.000 0.226 70 A C 2.159 179.720 177.584 -0.037 0.000 1.327 70 A CA 3.042 55.061 52.037 -0.031 0.000 0.693 70 A CB -1.067 17.955 19.000 0.037 0.000 0.832 70 A HN 0.791 nan 8.150 nan 0.000 0.497 71 D N -0.655 119.746 120.400 0.001 0.000 2.075 71 D HA -0.096 4.545 4.640 0.003 0.000 0.196 71 D C 1.814 178.112 176.300 -0.004 0.000 0.985 71 D CA 1.025 55.028 54.000 0.006 0.000 0.834 71 D CB -0.840 39.973 40.800 0.022 0.000 0.987 71 D HN 0.260 nan 8.370 nan 0.000 0.452 72 L N 0.797 122.019 121.223 -0.003 0.000 2.085 72 L HA -0.220 4.122 4.340 0.003 0.000 0.218 72 L C 1.950 178.811 176.870 -0.014 0.000 1.080 72 L CA 1.315 56.151 54.840 -0.006 0.000 0.776 72 L CB -0.958 41.125 42.059 0.040 0.000 0.891 72 L HN -0.013 nan 8.230 nan 0.000 0.437 73 I N -0.595 119.911 120.570 -0.108 0.000 2.036 73 I HA -0.317 3.854 4.170 0.003 0.000 0.231 73 I C 2.579 178.678 176.117 -0.031 0.000 1.044 73 I CA 1.549 62.768 61.300 -0.135 0.000 1.315 73 I CB -0.654 37.230 38.000 -0.193 0.000 1.051 73 I HN 0.147 nan 8.210 nan 0.000 0.391 74 R N 0.358 120.850 120.500 -0.013 0.000 2.206 74 R HA -0.335 4.007 4.340 0.003 0.000 0.240 74 R C 2.261 178.596 176.300 0.058 0.000 1.117 74 R CA 2.530 58.647 56.100 0.028 0.000 0.915 74 R CB -1.203 29.113 30.300 0.026 0.000 0.888 74 R HN 0.535 nan 8.270 nan 0.000 0.432 75 A N -0.048 122.805 122.820 0.055 0.000 1.957 75 A HA -0.307 4.014 4.320 0.003 0.000 0.224 75 A C 2.228 179.879 177.584 0.110 0.000 1.287 75 A CA 2.581 54.663 52.037 0.074 0.000 0.682 75 A CB -1.169 17.862 19.000 0.052 0.000 0.833 75 A HN 0.203 nan 8.150 nan 0.000 0.482 76 V N -0.659 119.334 119.914 0.131 0.000 2.251 76 V HA -0.230 3.891 4.120 0.003 0.000 0.230 76 V C 2.375 178.604 176.094 0.224 0.000 1.032 76 V CA 1.693 64.109 62.300 0.193 0.000 0.997 76 V CB -1.450 30.457 31.823 0.141 0.000 0.643 76 V HN 0.445 nan 8.190 nan 0.000 0.462 77 V N 1.185 121.255 119.914 0.259 0.000 2.308 77 V HA -0.442 3.679 4.120 0.003 0.000 0.252 77 V C 2.705 178.912 176.094 0.188 0.000 1.066 77 V CA 3.349 65.851 62.300 0.337 0.000 1.104 77 V CB -2.014 29.925 31.823 0.193 0.000 0.786 77 V HN 0.799 nan 8.190 nan 0.000 0.473 78 S N 1.324 117.100 115.700 0.127 0.000 2.402 78 S HA -0.114 4.358 4.470 0.003 0.000 0.233 78 S C 1.463 176.114 174.600 0.085 0.000 1.030 78 S CA 1.807 60.061 58.200 0.091 0.000 1.003 78 S CB -0.451 62.799 63.200 0.083 0.000 0.813 78 S HN 1.257 nan 8.310 nan 0.000 0.477 79 A N -0.199 122.684 122.820 0.105 0.000 2.637 79 A HA 0.861 5.182 4.320 0.003 0.000 0.293 79 A C 1.674 179.319 177.584 0.102 0.000 1.216 79 A CA 0.472 52.564 52.037 0.092 0.000 0.956 79 A CB -0.525 18.530 19.000 0.091 0.000 1.174 79 A HN 0.729 nan 8.150 nan 0.000 0.525 80 A N 1.781 124.665 122.820 0.105 0.000 1.870 80 A HA -0.260 4.061 4.320 0.003 0.000 0.219 80 A C 1.400 179.022 177.584 0.063 0.000 1.286 80 A CA 2.066 54.169 52.037 0.108 0.000 0.682 80 A CB -0.936 17.999 19.000 -0.109 0.000 0.844 80 A HN 0.636 nan 8.150 nan 0.000 0.460 81 D N -0.744 119.659 120.400 0.005 0.000 2.489 81 D HA 0.039 4.680 4.640 0.003 0.000 0.264 81 D C 0.620 176.940 176.300 0.033 0.000 1.294 81 D CA 0.352 54.358 54.000 0.011 0.000 0.938 81 D CB -0.169 40.624 40.800 -0.011 0.000 0.985 81 D HN 0.385 nan 8.370 nan 0.000 0.492 82 I N -0.735 119.869 120.570 0.056 0.000 4.922 82 I HA 0.096 4.268 4.170 0.003 0.000 0.331 82 I C 0.903 177.065 176.117 0.075 0.000 1.260 82 I CA -0.233 61.101 61.300 0.057 0.000 1.366 82 I CB 0.085 38.117 38.000 0.054 0.000 1.386 82 I HN 0.030 nan 8.210 nan 0.000 0.483 83 I N 3.834 124.465 120.570 0.100 0.000 2.501 83 I HA -0.072 4.100 4.170 0.003 0.000 0.305 83 I C 1.003 177.187 176.117 0.112 0.000 1.197 83 I CA -0.007 61.368 61.300 0.125 0.000 1.793 83 I CB -0.361 37.748 38.000 0.182 0.000 1.521 83 I HN 0.124 nan 8.210 nan 0.000 0.843 84 D N 3.603 124.058 120.400 0.092 0.000 2.154 84 D HA -0.174 4.468 4.640 0.003 0.000 0.190 84 D C 0.445 176.795 176.300 0.083 0.000 1.003 84 D CA 1.509 55.559 54.000 0.082 0.000 0.849 84 D CB -0.024 40.826 40.800 0.082 0.000 0.942 84 D HN 0.378 nan 8.370 nan 0.000 0.446 85 L N -1.875 119.403 121.223 0.092 0.000 2.469 85 L HA 0.696 5.038 4.340 0.003 0.000 0.256 85 L C -2.087 174.873 176.870 0.150 0.000 1.006 85 L CA -1.113 53.784 54.840 0.096 0.000 0.832 85 L CB 2.235 44.330 42.059 0.059 0.000 1.421 85 L HN 0.017 nan 8.230 nan 0.000 0.410 86 A N 3.281 126.203 122.820 0.170 0.000 2.456 86 A HA 0.675 4.997 4.320 0.003 0.000 0.288 86 A C -1.927 175.792 177.584 0.226 0.000 1.042 86 A CA -0.431 51.780 52.037 0.291 0.000 0.738 86 A CB 1.007 20.296 19.000 0.481 0.000 1.266 86 A HN 0.882 nan 8.150 nan 0.000 0.407 87 L N 2.191 123.548 121.223 0.223 0.000 2.272 87 L HA 0.645 4.987 4.340 0.003 0.000 0.284 87 L C -0.066 176.930 176.870 0.210 0.000 1.045 87 L CA -0.286 54.652 54.840 0.163 0.000 0.842 87 L CB -0.458 41.666 42.059 0.109 0.000 1.224 87 L HN 0.529 nan 8.230 nan 0.000 0.430 88 I N 2.362 123.051 120.570 0.198 0.000 2.938 88 I HA 0.316 4.488 4.170 0.003 0.000 0.285 88 I C 0.016 176.220 176.117 0.146 0.000 1.182 88 I CA -0.389 61.039 61.300 0.212 0.000 1.388 88 I CB 0.814 38.893 38.000 0.131 0.000 1.390 88 I HN 0.333 nan 8.210 nan 0.000 0.600 89 V N 5.093 125.099 119.914 0.154 0.000 2.709 89 V HA 0.492 4.613 4.120 0.003 0.000 0.308 89 V C -0.489 175.661 176.094 0.093 0.000 1.062 89 V CA -0.714 61.653 62.300 0.112 0.000 0.901 89 V CB 2.193 34.092 31.823 0.127 0.000 1.003 89 V HN 0.535 nan 8.190 nan 0.000 0.425 90 V N 3.028 122.921 119.914 -0.034 0.000 2.709 90 V HA 0.542 4.663 4.120 0.003 0.000 0.308 90 V C -0.639 175.254 176.094 -0.336 0.000 1.062 90 V CA -0.487 61.657 62.300 -0.260 0.000 0.901 90 V CB 1.949 33.673 31.823 -0.165 0.000 1.003 90 V HN 1.015 nan 8.190 nan 0.000 0.425 91 D N 5.538 125.532 120.400 -0.677 0.000 2.412 91 D HA 0.191 4.833 4.640 0.003 0.000 0.257 91 D C 1.221 177.412 176.300 -0.182 0.000 1.217 91 D CA 0.779 54.589 54.000 -0.318 0.000 0.897 91 D CB 1.823 42.476 40.800 -0.244 0.000 1.132 91 D HN 0.900 nan 8.370 nan 0.000 0.493 92 A N 6.826 129.591 122.820 -0.091 0.000 1.887 92 A HA -0.319 4.002 4.320 0.003 0.000 0.225 92 A C 2.105 179.652 177.584 -0.061 0.000 1.464 92 A CA 1.624 53.628 52.037 -0.056 0.000 0.717 92 A CB -0.467 18.519 19.000 -0.024 0.000 0.848 92 A HN 0.680 nan 8.150 nan 0.000 0.477 93 K N -0.221 120.148 120.400 -0.051 0.000 1.972 93 K HA -0.203 4.119 4.320 0.003 0.000 0.227 93 K C 1.813 178.381 176.600 -0.053 0.000 1.046 93 K CA 1.999 58.261 56.287 -0.042 0.000 1.013 93 K CB -0.904 31.580 32.500 -0.028 0.000 0.741 93 K HN 0.877 nan 8.250 nan 0.000 0.446 94 E N 0.693 120.858 120.200 -0.059 0.000 2.516 94 E HA 0.087 4.439 4.350 0.003 0.000 0.199 94 E C 1.013 177.556 176.600 -0.095 0.000 1.069 94 E CA 0.343 56.705 56.400 -0.062 0.000 0.876 94 E CB -0.400 29.276 29.700 -0.040 0.000 0.843 94 E HN 0.371 nan 8.360 nan 0.000 0.530 95 G N 2.925 111.649 108.800 -0.126 0.000 2.625 95 G HA2 -0.296 3.666 3.960 0.003 0.000 0.311 95 G HA3 -0.296 3.666 3.960 0.003 0.000 0.311 95 G C -2.043 172.764 174.900 -0.154 0.000 1.324 95 G CA -0.094 44.924 45.100 -0.137 0.000 0.918 95 G HN 0.271 nan 8.290 nan 0.000 0.556 96 P HA 0.074 nan 4.420 nan 0.000 0.269 96 P C -0.255 177.003 177.300 -0.069 0.000 1.185 96 P CA 0.816 63.877 63.100 -0.065 0.000 0.769 96 P CB 0.521 32.200 31.700 -0.036 0.000 0.809 97 K N 1.077 121.441 120.400 -0.061 0.000 2.213 97 K HA 0.320 4.641 4.320 0.003 0.000 0.254 97 K C 1.540 178.112 176.600 -0.047 0.000 1.062 97 K CA -0.669 55.530 56.287 -0.146 0.000 0.884 97 K CB -0.168 32.020 32.500 -0.520 0.000 1.437 97 K HN 0.202 nan 8.250 nan 0.000 0.464 98 T N 1.793 116.332 114.554 -0.025 0.000 2.737 98 T HA -0.126 4.226 4.350 0.003 0.000 0.265 98 T C 1.738 176.488 174.700 0.083 0.000 1.038 98 T CA 1.616 63.738 62.100 0.037 0.000 1.144 98 T CB 0.025 68.914 68.868 0.035 0.000 0.866 98 T HN 0.358 nan 8.240 nan 0.000 0.434 99 Q N 0.557 120.434 119.800 0.129 0.000 1.956 99 Q HA -0.161 4.180 4.340 0.003 0.000 0.208 99 Q C 2.772 178.777 176.000 0.008 0.000 0.998 99 Q CA 2.174 58.008 55.803 0.051 0.000 0.855 99 Q CB -0.768 27.857 28.738 -0.187 0.000 0.928 99 Q HN 0.693 nan 8.270 nan 0.000 0.418 100 T N -0.874 113.683 114.554 0.005 0.000 2.684 100 T HA -0.280 4.072 4.350 0.003 0.000 0.267 100 T C 1.774 176.476 174.700 0.004 0.000 1.032 100 T CA 1.449 63.526 62.100 -0.038 0.000 1.155 100 T CB -1.308 67.611 68.868 0.085 0.000 0.857 100 T HN 0.489 nan 8.240 nan 0.000 0.457 101 G N 1.714 110.542 108.800 0.046 0.000 2.604 101 G HA2 -0.217 3.744 3.960 0.003 0.000 0.216 101 G HA3 -0.217 3.744 3.960 0.003 0.000 0.216 101 G C 1.317 176.278 174.900 0.102 0.000 1.265 101 G CA 1.003 46.139 45.100 0.060 0.000 0.804 101 G HN 0.635 nan 8.290 nan 0.000 0.579 102 E N -0.008 120.285 120.200 0.153 0.000 2.132 102 E HA -0.335 4.016 4.350 0.003 0.000 0.218 102 E C 2.228 178.944 176.600 0.194 0.000 1.058 102 E CA 1.891 58.404 56.400 0.188 0.000 0.882 102 E CB -0.430 29.444 29.700 0.289 0.000 0.774 102 E HN 0.566 nan 8.360 nan 0.000 0.467 103 H N -0.062 119.020 119.070 0.020 0.000 2.325 103 H HA -0.207 4.351 4.556 0.002 0.000 0.293 103 H C 2.136 177.363 175.328 -0.168 0.000 1.106 103 H CA 1.611 57.590 56.048 -0.116 0.000 1.247 103 H CB -0.454 29.248 29.762 -0.100 0.000 1.359 103 H HN 0.152 nan 8.280 nan 0.000 0.488 104 M N 0.000 119.631 119.600 0.051 0.000 2.894 104 M HA -0.267 4.214 4.480 0.003 0.000 0.268 104 M C 2.533 178.792 176.300 -0.068 0.000 1.054 104 M CA 1.711 56.999 55.300 -0.021 0.000 1.062 104 M CB -1.307 31.297 32.600 0.006 0.000 1.242 104 M HN 0.263 nan 8.290 nan 0.000 0.508 105 L N -0.347 120.864 121.223 -0.020 0.000 2.011 105 L HA -0.319 4.022 4.340 0.003 0.000 0.225 105 L C 2.470 179.333 176.870 -0.011 0.000 1.084 105 L CA 1.764 56.612 54.840 0.015 0.000 0.791 105 L CB -0.973 41.169 42.059 0.138 0.000 0.898 105 L HN 0.344 nan 8.230 nan 0.000 0.440 106 I N -0.245 120.243 120.570 -0.138 0.000 2.043 106 I HA -0.394 3.778 4.170 0.003 0.000 0.231 106 I C 2.540 178.366 176.117 -0.484 0.000 1.024 106 I CA 1.690 62.736 61.300 -0.424 0.000 1.309 106 I CB -0.574 37.138 38.000 -0.481 0.000 1.030 106 I HN 0.222 nan 8.210 nan 0.000 0.389 107 L N 0.237 121.213 121.223 -0.411 0.000 2.171 107 L HA -0.330 4.012 4.340 0.003 0.000 0.216 107 L C 2.155 178.919 176.870 -0.175 0.000 1.084 107 L CA 1.862 56.518 54.840 -0.306 0.000 0.771 107 L CB -0.929 40.949 42.059 -0.302 0.000 0.890 107 L HN 0.490 nan 8.230 nan 0.000 0.437 108 D N -0.710 119.576 120.400 -0.190 0.000 2.083 108 D HA -0.211 4.431 4.640 0.003 0.000 0.199 108 D C 2.161 178.380 176.300 -0.134 0.000 0.980 108 D CA 1.338 55.233 54.000 -0.175 0.000 0.851 108 D CB -0.070 40.569 40.800 -0.267 0.000 0.997 108 D HN 0.282 nan 8.370 nan 0.000 0.449 109 H N -1.029 118.006 119.070 -0.059 0.000 2.466 109 H HA -0.160 4.398 4.556 0.003 0.000 0.297 109 H C 0.971 176.390 175.328 0.153 0.000 1.113 109 H CA 0.879 56.918 56.048 -0.016 0.000 1.273 109 H CB -0.280 29.288 29.762 -0.322 0.000 1.371 109 H HN 0.286 nan 8.280 nan 0.000 0.528 110 F N 0.995 120.875 119.950 -0.117 0.000 2.701 110 F HA 0.111 4.639 4.527 0.002 0.000 0.295 110 F C 1.381 177.168 175.800 -0.022 0.000 1.165 110 F CA -0.882 57.071 58.000 -0.078 0.000 1.399 110 F CB -0.955 37.996 39.000 -0.082 0.000 0.996 110 F HN 0.104 nan 8.300 nan 0.000 0.513 111 N N 1.332 120.136 118.700 0.173 0.000 2.604 111 N HA -0.296 4.446 4.740 0.003 0.000 0.246 111 N C 0.153 175.710 175.510 0.079 0.000 1.190 111 N CA 0.368 53.478 53.050 0.099 0.000 0.738 111 N CB -0.786 37.759 38.487 0.098 0.000 1.125 111 N HN 0.341 nan 8.380 nan 0.000 0.561 112 I N 2.083 122.708 120.570 0.092 0.000 2.598 112 I HA 0.044 4.216 4.170 0.003 0.000 0.284 112 I C -1.515 174.623 176.117 0.034 0.000 1.140 112 I CA -1.151 60.192 61.300 0.072 0.000 1.420 112 I CB 0.598 38.646 38.000 0.080 0.000 1.387 112 I HN 0.030 nan 8.210 nan 0.000 0.553 113 P HA 0.188 nan 4.420 nan 0.000 0.271 113 P C -0.873 176.443 177.300 0.026 0.000 1.218 113 P CA 0.033 63.147 63.100 0.025 0.000 0.780 113 P CB 1.060 32.778 31.700 0.029 0.000 0.901 114 I N -0.764 119.815 120.570 0.015 0.000 2.892 114 I HA 0.533 4.705 4.170 0.003 0.000 0.306 114 I C -0.200 175.933 176.117 0.026 0.000 1.078 114 I CA -1.243 60.072 61.300 0.024 0.000 1.032 114 I CB 2.231 40.233 38.000 0.003 0.000 1.229 114 I HN 0.013 nan 8.210 nan 0.000 0.435 115 I N 4.540 125.134 120.570 0.041 0.000 2.979 115 I HA 0.171 4.343 4.170 0.003 0.000 0.337 115 I C 0.112 176.249 176.117 0.034 0.000 1.453 115 I CA -0.533 60.786 61.300 0.032 0.000 0.891 115 I CB 0.648 38.667 38.000 0.031 0.000 1.887 115 I HN 0.431 nan 8.210 nan 0.000 0.546 116 V N 2.508 122.441 119.914 0.032 0.000 3.102 116 V HA -0.212 3.910 4.120 0.003 0.000 0.285 116 V C 0.496 176.606 176.094 0.027 0.000 1.168 116 V CA 0.852 63.170 62.300 0.031 0.000 1.284 116 V CB -0.602 31.231 31.823 0.016 0.000 0.783 116 V HN 0.219 nan 8.190 nan 0.000 0.425 117 V N 7.299 127.234 119.914 0.036 0.000 2.444 117 V HA 0.472 4.593 4.120 0.003 0.000 0.294 117 V C 0.095 176.202 176.094 0.023 0.000 1.022 117 V CA -0.630 61.686 62.300 0.026 0.000 0.850 117 V CB 1.970 33.809 31.823 0.027 0.000 0.992 117 V HN 0.752 nan 8.190 nan 0.000 0.426 118 I N 3.114 123.691 120.570 0.012 0.000 2.395 118 I HA 0.639 4.810 4.170 0.003 0.000 0.289 118 I C 0.671 176.798 176.117 0.016 0.000 1.023 118 I CA 0.032 61.331 61.300 -0.003 0.000 1.350 118 I CB 1.291 39.287 38.000 -0.007 0.000 1.409 118 I HN 0.665 nan 8.210 nan 0.000 0.507 119 T N 2.442 116.999 114.554 0.005 0.000 2.946 119 T HA 0.357 4.709 4.350 0.003 0.000 0.295 119 T C 0.186 174.901 174.700 0.025 0.000 1.143 119 T CA -0.961 61.155 62.100 0.028 0.000 0.944 119 T CB -0.003 68.889 68.868 0.041 0.000 1.800 119 T HN 0.667 nan 8.240 nan 0.000 0.590 120 K N 0.836 121.257 120.400 0.034 0.000 4.226 120 K HA -0.144 4.178 4.320 0.003 0.000 0.274 120 K C 0.412 177.024 176.600 0.019 0.000 0.782 120 K CA 0.393 56.697 56.287 0.028 0.000 0.692 120 K CB -1.500 31.016 32.500 0.027 0.000 1.843 120 K HN 0.482 nan 8.250 nan 0.000 0.420 121 S N 0.340 116.061 115.700 0.036 0.000 2.523 121 S HA -0.039 4.433 4.470 0.003 0.000 0.217 121 S C 1.008 175.597 174.600 -0.018 0.000 0.996 121 S CA 0.125 58.338 58.200 0.021 0.000 0.921 121 S CB 0.192 63.441 63.200 0.082 0.000 0.829 121 S HN 0.648 nan 8.310 nan 0.000 0.495 122 D N 2.542 122.940 120.400 -0.003 0.000 2.403 122 D HA -0.117 4.525 4.640 0.003 0.000 0.227 122 D C -0.071 176.205 176.300 -0.039 0.000 0.995 122 D CA 0.439 54.424 54.000 -0.025 0.000 0.928 122 D CB -0.533 40.266 40.800 -0.001 0.000 0.887 122 D HN 0.591 nan 8.370 nan 0.000 0.529 123 N N 0.056 118.736 118.700 -0.034 0.000 2.722 123 N HA 0.485 5.227 4.740 0.003 0.000 0.242 123 N C -1.199 174.289 175.510 -0.036 0.000 1.398 123 N CA -0.724 52.305 53.050 -0.035 0.000 0.755 123 N CB 1.382 39.856 38.487 -0.021 0.000 1.268 123 N HN 0.183 nan 8.380 nan 0.000 0.522 124 A N -0.042 122.747 122.820 -0.051 0.000 2.594 124 A HA 0.827 5.148 4.320 0.003 0.000 0.296 124 A C -0.093 177.456 177.584 -0.060 0.000 1.056 124 A CA -0.525 51.484 52.037 -0.047 0.000 0.693 124 A CB 0.675 19.651 19.000 -0.040 0.000 1.278 124 A HN 0.603 nan 8.150 nan 0.000 0.408 125 G N -0.104 108.668 108.800 -0.047 0.000 2.539 125 G HA2 0.448 4.409 3.960 0.003 0.000 0.258 125 G HA3 0.448 4.409 3.960 0.003 0.000 0.258 125 G C 0.763 175.633 174.900 -0.050 0.000 1.202 125 G CA 0.595 45.667 45.100 -0.048 0.000 0.851 125 G HN 0.822 nan 8.290 nan 0.000 0.556 126 T N 0.512 115.035 114.554 -0.052 0.000 2.777 126 T HA -0.125 4.226 4.350 0.003 0.000 0.266 126 T C 2.321 177.007 174.700 -0.023 0.000 1.040 126 T CA 1.661 63.735 62.100 -0.044 0.000 1.141 126 T CB -0.075 68.768 68.868 -0.041 0.000 0.868 126 T HN 0.762 nan 8.240 nan 0.000 0.444 127 E N 2.500 122.687 120.200 -0.022 0.000 2.077 127 E HA -0.213 4.138 4.350 0.003 0.000 0.193 127 E C 1.745 178.336 176.600 -0.015 0.000 0.989 127 E CA 1.287 57.678 56.400 -0.015 0.000 0.800 127 E CB -0.526 29.165 29.700 -0.015 0.000 0.746 127 E HN 0.595 nan 8.360 nan 0.000 0.452 128 E N 0.981 121.169 120.200 -0.021 0.000 2.021 128 E HA -0.194 4.157 4.350 0.003 0.000 0.200 128 E C 2.308 178.897 176.600 -0.017 0.000 1.015 128 E CA 1.554 57.941 56.400 -0.021 0.000 0.824 128 E CB -0.239 29.445 29.700 -0.026 0.000 0.762 128 E HN 0.206 nan 8.360 nan 0.000 0.454 129 I N 1.734 122.295 120.570 -0.015 0.000 2.077 129 I HA -0.347 3.824 4.170 0.003 0.000 0.231 129 I C 2.216 178.333 176.117 -0.000 0.000 1.011 129 I CA 1.651 62.950 61.300 -0.003 0.000 1.304 129 I CB -1.317 36.691 38.000 0.013 0.000 1.019 129 I HN 0.123 nan 8.210 nan 0.000 0.388 130 K N 0.332 120.734 120.400 0.005 0.000 2.144 130 K HA -0.247 4.074 4.320 0.003 0.000 0.209 130 K C 2.024 178.623 176.600 -0.002 0.000 1.047 130 K CA 1.444 57.734 56.287 0.005 0.000 0.927 130 K CB -0.869 31.635 32.500 0.006 0.000 0.716 130 K HN 0.396 nan 8.250 nan 0.000 0.454 131 R N 0.452 120.949 120.500 -0.007 0.000 2.127 131 R HA -0.120 4.222 4.340 0.003 0.000 0.238 131 R C 1.690 177.982 176.300 -0.012 0.000 1.134 131 R CA 1.857 57.951 56.100 -0.010 0.000 0.975 131 R CB 0.023 30.315 30.300 -0.013 0.000 0.865 131 R HN 0.230 nan 8.270 nan 0.000 0.447 132 T N -0.193 114.353 114.554 -0.014 0.000 2.898 132 T HA -0.083 4.269 4.350 0.003 0.000 0.241 132 T C 1.393 176.085 174.700 -0.014 0.000 1.024 132 T CA 0.729 62.817 62.100 -0.020 0.000 1.174 132 T CB -0.219 68.631 68.868 -0.031 0.000 0.873 132 T HN 0.367 nan 8.240 nan 0.000 0.422 133 E N 0.532 120.728 120.200 -0.008 0.000 2.172 133 E HA -0.335 4.016 4.350 0.003 0.000 0.213 133 E C 1.979 178.578 176.600 -0.002 0.000 1.051 133 E CA 1.699 58.098 56.400 -0.001 0.000 0.860 133 E CB -0.185 29.520 29.700 0.008 0.000 0.755 133 E HN 0.233 nan 8.360 nan 0.000 0.462 134 M N 0.599 120.197 119.600 -0.002 0.000 2.074 134 M HA -0.114 4.368 4.480 0.003 0.000 0.259 134 M C 2.287 178.584 176.300 -0.004 0.000 1.079 134 M CA 1.093 56.392 55.300 -0.002 0.000 1.119 134 M CB -0.769 31.830 32.600 -0.002 0.000 1.297 134 M HN 0.271 nan 8.290 nan 0.000 0.416 135 I N 0.323 120.889 120.570 -0.007 0.000 2.161 135 I HA -0.407 3.764 4.170 0.003 0.000 0.246 135 I C 2.086 178.198 176.117 -0.008 0.000 1.048 135 I CA 2.001 63.295 61.300 -0.009 0.000 1.314 135 I CB -0.481 37.510 38.000 -0.015 0.000 1.014 135 I HN 0.333 nan 8.210 nan 0.000 0.418 136 M N 0.018 119.612 119.600 -0.010 0.000 2.064 136 M HA -0.181 4.301 4.480 0.003 0.000 0.260 136 M C 2.122 178.420 176.300 -0.004 0.000 1.073 136 M CA 1.495 56.790 55.300 -0.008 0.000 1.124 136 M CB -1.558 31.036 32.600 -0.010 0.000 1.326 136 M HN 0.146 nan 8.290 nan 0.000 0.410 137 K N 0.235 120.634 120.400 -0.002 0.000 2.089 137 K HA -0.178 4.143 4.320 0.003 0.000 0.210 137 K C 2.153 178.754 176.600 0.000 0.000 1.048 137 K CA 2.005 58.292 56.287 -0.000 0.000 0.926 137 K CB -0.651 31.849 32.500 0.001 0.000 0.714 137 K HN 0.315 nan 8.250 nan 0.000 0.448 138 S N 0.287 115.987 115.700 0.000 0.000 2.374 138 S HA -0.128 4.343 4.470 0.003 0.000 0.227 138 S C 2.041 176.643 174.600 0.004 0.000 1.037 138 S CA 1.179 59.381 58.200 0.002 0.000 1.024 138 S CB -0.095 63.105 63.200 0.000 0.000 0.861 138 S HN 0.271 nan 8.310 nan 0.000 0.456 139 I N 1.338 121.909 120.570 0.002 0.000 2.110 139 I HA -0.084 4.087 4.170 0.003 0.000 0.236 139 I C 2.411 178.531 176.117 0.006 0.000 1.068 139 I CA 0.981 62.284 61.300 0.005 0.000 1.333 139 I CB -1.605 36.397 38.000 0.003 0.000 1.054 139 I HN 0.365 nan 8.210 nan 0.000 0.402 140 L N 1.121 122.345 121.223 0.002 0.000 2.082 140 L HA -0.330 4.011 4.340 0.003 0.000 0.223 140 L C 2.584 179.455 176.870 0.001 0.000 1.086 140 L CA 2.276 57.115 54.840 -0.001 0.000 0.793 140 L CB -0.946 41.111 42.059 -0.003 0.000 0.896 140 L HN 0.313 nan 8.230 nan 0.000 0.441 141 Q N -0.591 119.212 119.800 0.004 0.000 2.197 141 Q HA -0.201 4.141 4.340 0.003 0.000 0.207 141 Q C 2.213 178.223 176.000 0.017 0.000 0.984 141 Q CA 2.185 57.992 55.803 0.007 0.000 0.869 141 Q CB -0.382 28.361 28.738 0.008 0.000 0.906 141 Q HN 0.828 nan 8.270 nan 0.000 0.426 142 S N -1.486 114.228 115.700 0.022 0.000 2.436 142 S HA -0.022 4.450 4.470 0.003 0.000 0.228 142 S C 1.183 175.814 174.600 0.050 0.000 1.014 142 S CA 0.477 58.699 58.200 0.037 0.000 0.950 142 S CB -0.952 62.269 63.200 0.036 0.000 0.784 142 S HN 0.522 nan 8.310 nan 0.000 0.504 143 T N 0.183 114.757 114.554 0.032 0.000 2.855 143 T HA 0.122 4.474 4.350 0.003 0.000 0.314 143 T C 0.925 175.662 174.700 0.063 0.000 1.077 143 T CA 0.202 62.322 62.100 0.032 0.000 1.095 143 T CB 0.533 69.396 68.868 -0.009 0.000 0.987 143 T HN 0.360 nan 8.240 nan 0.000 0.546 144 H N 1.996 121.043 119.070 -0.038 0.000 2.276 144 H HA 0.135 4.692 4.556 0.002 0.000 0.307 144 H C 2.162 177.481 175.328 -0.015 0.000 1.061 144 H CA 2.382 58.419 56.048 -0.018 0.000 1.336 144 H CB -0.200 29.555 29.762 -0.011 0.000 1.396 144 H HN 0.759 nan 8.280 nan 0.000 0.503 145 N N -0.028 118.630 118.700 -0.071 0.000 2.124 145 N HA -0.027 4.715 4.740 0.003 0.000 0.189 145 N C -0.366 175.093 175.510 -0.086 0.000 1.050 145 N CA 0.259 53.240 53.050 -0.115 0.000 0.848 145 N CB 0.190 38.661 38.487 -0.026 0.000 1.027 145 N HN 0.097 nan 8.380 nan 0.000 0.435 146 L N 1.721 122.913 121.223 -0.052 0.000 2.418 146 L HA 0.188 4.530 4.340 0.003 0.000 0.274 146 L C 0.701 177.549 176.870 -0.037 0.000 1.135 146 L CA 0.927 55.744 54.840 -0.038 0.000 0.870 146 L CB 0.420 42.460 42.059 -0.031 0.000 1.154 146 L HN 0.369 nan 8.230 nan 0.000 0.462 147 K N 2.484 122.864 120.400 -0.034 0.000 2.582 147 K HA 0.074 4.396 4.320 0.003 0.000 0.191 147 K C 0.059 176.648 176.600 -0.020 0.000 1.593 147 K CA 0.276 56.547 56.287 -0.026 0.000 1.040 147 K CB 0.592 33.069 32.500 -0.039 0.000 1.374 147 K HN 0.775 nan 8.250 nan 0.000 0.608 148 N N -1.214 117.474 118.700 -0.019 0.000 2.162 148 N HA 0.075 4.817 4.740 0.003 0.000 0.232 148 N C -1.192 174.312 175.510 -0.009 0.000 1.361 148 N CA -0.507 52.535 53.050 -0.013 0.000 0.786 148 N CB 0.865 39.342 38.487 -0.016 0.000 1.290 148 N HN -0.140 nan 8.380 nan 0.000 0.505 149 S N 0.616 116.310 115.700 -0.010 0.000 2.533 149 S HA 0.273 4.745 4.470 0.003 0.000 0.282 149 S C 0.544 175.144 174.600 -0.001 0.000 1.304 149 S CA -0.569 57.628 58.200 -0.005 0.000 1.063 149 S CB 0.744 63.940 63.200 -0.006 0.000 0.881 149 S HN 0.322 nan 8.310 nan 0.000 0.493 150 S N 2.022 117.723 115.700 0.001 0.000 2.737 150 S HA 0.265 4.736 4.470 0.003 0.000 0.249 150 S C 0.265 174.868 174.600 0.004 0.000 1.415 150 S CA -0.099 58.102 58.200 0.002 0.000 0.967 150 S CB -0.076 63.124 63.200 0.001 0.000 0.937 150 S HN 0.658 nan 8.310 nan 0.000 0.574 151 I N 0.479 121.051 120.570 0.003 0.000 2.752 151 I HA 0.432 4.604 4.170 0.003 0.000 0.290 151 I C -1.363 174.756 176.117 0.004 0.000 1.507 151 I CA -0.213 61.091 61.300 0.006 0.000 1.038 151 I CB 1.651 39.654 38.000 0.006 0.000 1.390 151 I HN 0.552 nan 8.210 nan 0.000 0.435 152 I N 7.848 128.420 120.570 0.004 0.000 2.731 152 I HA 0.475 4.647 4.170 0.003 0.000 0.289 152 I C -2.945 173.176 176.117 0.006 0.000 1.399 152 I CA -1.522 59.776 61.300 -0.003 0.000 1.048 152 I CB 3.166 41.150 38.000 -0.027 0.000 1.345 152 I HN 0.200 nan 8.210 nan 0.000 0.425 153 P HA 0.503 nan 4.420 nan 0.000 0.282 153 P C -1.175 176.170 177.300 0.076 0.000 1.249 153 P CA -0.124 63.029 63.100 0.087 0.000 0.806 153 P CB 1.694 33.498 31.700 0.174 0.000 0.984 154 I N -2.358 118.278 120.570 0.110 0.000 3.149 154 I HA 0.599 4.770 4.170 0.003 0.000 0.310 154 I C -1.291 174.913 176.117 0.144 0.000 1.343 154 I CA -1.065 60.293 61.300 0.097 0.000 0.955 154 I CB 2.189 40.186 38.000 -0.004 0.000 1.309 154 I HN 0.261 nan 8.210 nan 0.000 0.478 155 S N 1.893 117.680 115.700 0.145 0.000 2.652 155 S HA 0.679 5.151 4.470 0.003 0.000 0.252 155 S C 0.636 175.275 174.600 0.065 0.000 1.219 155 S CA 0.088 58.352 58.200 0.106 0.000 1.151 155 S CB 1.221 64.495 63.200 0.123 0.000 1.080 155 S HN 1.082 nan 8.310 nan 0.000 0.481 156 A N 4.862 127.703 122.820 0.036 0.000 1.903 156 A HA -0.147 4.175 4.320 0.003 0.000 0.219 156 A C 2.057 179.653 177.584 0.019 0.000 1.191 156 A CA 2.347 54.393 52.037 0.015 0.000 0.638 156 A CB -0.806 18.198 19.000 0.007 0.000 0.823 156 A HN 0.782 nan 8.150 nan 0.000 0.451 157 K N -0.354 120.061 120.400 0.026 0.000 2.015 157 K HA -0.208 4.113 4.320 0.003 0.000 0.220 157 K C 2.122 178.737 176.600 0.025 0.000 1.055 157 K CA 3.016 59.316 56.287 0.022 0.000 0.951 157 K CB -0.830 31.683 32.500 0.023 0.000 0.725 157 K HN 0.684 nan 8.250 nan 0.000 0.449 158 T N -4.785 109.793 114.554 0.041 0.000 3.139 158 T HA 0.273 4.625 4.350 0.003 0.000 0.226 158 T C 1.539 176.270 174.700 0.052 0.000 1.010 158 T CA 0.740 62.868 62.100 0.047 0.000 1.487 158 T CB -0.188 68.717 68.868 0.062 0.000 1.204 158 T HN 0.323 nan 8.240 nan 0.000 0.437 159 G N 0.013 108.864 108.800 0.086 0.000 4.719 159 G HA2 0.176 4.138 3.960 0.003 0.000 0.220 159 G HA3 0.176 4.138 3.960 0.003 0.000 0.220 159 G C -0.324 174.629 174.900 0.088 0.000 0.663 159 G CA -0.610 44.527 45.100 0.061 0.000 0.969 159 G HN 0.508 nan 8.290 nan 0.000 0.716 160 F N 2.380 122.324 119.950 -0.010 0.000 2.529 160 F HA 0.452 4.980 4.527 0.002 0.000 0.365 160 F C 1.493 177.287 175.800 -0.009 0.000 1.102 160 F CA 1.456 59.451 58.000 -0.008 0.000 1.271 160 F CB 1.214 40.210 39.000 -0.008 0.000 1.120 160 F HN 0.584 nan 8.300 nan 0.000 0.579 161 G N 3.580 111.789 108.800 -0.985 0.000 2.196 161 G HA2 -0.311 3.650 3.960 0.003 0.000 0.268 161 G HA3 -0.311 3.650 3.960 0.003 0.000 0.268 161 G C 0.863 175.579 174.900 -0.306 0.000 0.975 161 G CA 0.532 45.196 45.100 -0.727 0.000 0.648 161 G HN 0.692 nan 8.290 nan 0.000 0.538 162 V N 0.876 120.671 119.914 -0.199 0.000 2.232 162 V HA -0.124 3.998 4.120 0.003 0.000 0.237 162 V C 2.511 178.542 176.094 -0.106 0.000 1.035 162 V CA 2.626 64.856 62.300 -0.117 0.000 0.988 162 V CB -0.693 31.083 31.823 -0.077 0.000 0.636 162 V HN 0.451 nan 8.190 nan 0.000 0.456 163 D N -0.395 119.953 120.400 -0.087 0.000 2.191 163 D HA -0.262 4.379 4.640 0.003 0.000 0.190 163 D C 2.185 178.442 176.300 -0.071 0.000 1.007 163 D CA 2.050 56.013 54.000 -0.062 0.000 0.865 163 D CB -0.271 40.500 40.800 -0.048 0.000 0.929 163 D HN 0.528 nan 8.370 nan 0.000 0.447 164 E N -0.525 119.610 120.200 -0.109 0.000 2.026 164 E HA -0.234 4.117 4.350 0.003 0.000 0.206 164 E C 2.264 178.816 176.600 -0.082 0.000 1.028 164 E CA 1.242 57.578 56.400 -0.107 0.000 0.845 164 E CB -0.566 29.030 29.700 -0.174 0.000 0.772 164 E HN 0.281 nan 8.360 nan 0.000 0.462 165 L N 1.873 123.038 121.223 -0.097 0.000 2.010 165 L HA -0.287 4.054 4.340 0.003 0.000 0.219 165 L C 2.501 179.348 176.870 -0.038 0.000 1.077 165 L CA 2.532 57.333 54.840 -0.064 0.000 0.773 165 L CB -0.949 41.070 42.059 -0.066 0.000 0.892 165 L HN 0.178 nan 8.230 nan 0.000 0.436 166 K N -0.368 120.010 120.400 -0.037 0.000 2.023 166 K HA -0.337 3.984 4.320 0.003 0.000 0.227 166 K C 1.834 178.436 176.600 0.002 0.000 1.054 166 K CA 2.797 59.079 56.287 -0.008 0.000 0.977 166 K CB -0.475 32.020 32.500 -0.008 0.000 0.733 166 K HN 0.642 nan 8.250 nan 0.000 0.451 167 N N 0.321 119.019 118.700 -0.003 0.000 2.091 167 N HA -0.220 4.521 4.740 0.003 0.000 0.193 167 N C 1.772 177.279 175.510 -0.006 0.000 1.021 167 N CA 1.264 54.315 53.050 0.002 0.000 0.862 167 N CB -0.239 38.246 38.487 -0.002 0.000 1.018 167 N HN 0.185 nan 8.380 nan 0.000 0.429 168 L N 1.150 122.363 121.223 -0.016 0.000 2.131 168 L HA -0.028 4.314 4.340 0.003 0.000 0.210 168 L C 1.669 178.527 176.870 -0.020 0.000 1.092 168 L CA 1.268 56.098 54.840 -0.017 0.000 0.759 168 L CB -0.283 41.762 42.059 -0.023 0.000 0.903 168 L HN 0.218 nan 8.230 nan 0.000 0.435 169 I N -0.899 119.659 120.570 -0.020 0.000 2.094 169 I HA -0.299 3.872 4.170 0.003 0.000 0.234 169 I C 2.397 178.463 176.117 -0.086 0.000 1.063 169 I CA 1.555 62.835 61.300 -0.032 0.000 1.328 169 I CB -0.329 37.670 38.000 -0.003 0.000 1.058 169 I HN 0.178 nan 8.210 nan 0.000 0.400 170 I N 0.623 121.139 120.570 -0.090 0.000 2.195 170 I HA -0.486 3.686 4.170 0.003 0.000 0.232 170 I C 2.596 178.651 176.117 -0.104 0.000 0.986 170 I CA 2.295 63.507 61.300 -0.146 0.000 1.283 170 I CB -0.773 37.220 38.000 -0.011 0.000 0.990 170 I HN 0.298 nan 8.210 nan 0.000 0.390 171 T N 0.140 114.683 114.554 -0.019 0.000 2.684 171 T HA -0.270 4.081 4.350 0.003 0.000 0.267 171 T C 1.670 176.369 174.700 -0.000 0.000 1.032 171 T CA 2.298 64.404 62.100 0.010 0.000 1.155 171 T CB -0.466 68.409 68.868 0.012 0.000 0.857 171 T HN 0.500 nan 8.240 nan 0.000 0.457 172 T N 1.799 116.336 114.554 -0.027 0.000 2.849 172 T HA 0.028 4.380 4.350 0.003 0.000 0.270 172 T C 1.819 176.509 174.700 -0.017 0.000 1.066 172 T CA 0.810 62.898 62.100 -0.019 0.000 1.130 172 T CB -0.253 68.602 68.868 -0.022 0.000 0.864 172 T HN 0.353 nan 8.240 nan 0.000 0.481 173 L N 0.733 121.913 121.223 -0.072 0.000 2.341 173 L HA 0.088 4.430 4.340 0.003 0.000 0.214 173 L C 2.346 179.321 176.870 0.175 0.000 1.115 173 L CA 0.525 55.345 54.840 -0.034 0.000 0.820 173 L CB -0.402 41.376 42.059 -0.468 0.000 0.944 173 L HN 0.216 nan 8.230 nan 0.000 0.452 174 N N 0.568 119.367 118.700 0.164 0.000 2.331 174 N HA -0.091 4.651 4.740 0.003 0.000 0.180 174 N C 1.031 176.603 175.510 0.102 0.000 1.019 174 N CA 0.873 54.035 53.050 0.186 0.000 0.881 174 N CB -0.122 38.456 38.487 0.150 0.000 0.972 174 N HN 0.447 nan 8.380 nan 0.000 0.435 175 N N 0.896 119.638 118.700 0.070 0.000 2.412 175 N HA 0.053 4.794 4.740 0.003 0.000 0.184 175 N C 0.394 175.935 175.510 0.051 0.000 1.101 175 N CA -0.007 53.072 53.050 0.048 0.000 0.881 175 N CB 0.291 38.797 38.487 0.032 0.000 0.969 175 N HN 0.094 nan 8.380 nan 0.000 0.459 176 A N 0.821 123.683 122.820 0.070 0.000 2.388 176 A HA 0.331 4.652 4.320 0.003 0.000 0.257 176 A C -0.087 177.542 177.584 0.074 0.000 1.095 176 A CA -0.098 51.981 52.037 0.071 0.000 0.791 176 A CB 0.464 19.514 19.000 0.083 0.000 1.029 176 A HN -0.027 nan 8.150 nan 0.000 0.489 177 E N 1.797 122.031 120.200 0.056 0.000 2.376 177 E HA 0.323 4.674 4.350 0.003 0.000 0.236 177 E C -0.399 176.227 176.600 0.043 0.000 0.962 177 E CA -0.226 56.200 56.400 0.045 0.000 0.768 177 E CB 0.254 29.972 29.700 0.031 0.000 1.236 177 E HN 0.540 nan 8.360 nan 0.000 0.431 178 I N 1.080 121.680 120.570 0.051 0.000 2.389 178 I HA 0.339 4.511 4.170 0.003 0.000 0.295 178 I C -0.284 175.846 176.117 0.022 0.000 1.117 178 I CA 0.020 61.347 61.300 0.045 0.000 1.317 178 I CB -0.017 38.018 38.000 0.059 0.000 1.431 178 I HN 0.260 nan 8.210 nan 0.000 0.521 179 I N 7.185 127.766 120.570 0.017 0.000 2.328 179 I HA 0.374 4.545 4.170 0.003 0.000 0.287 179 I C 0.083 176.199 176.117 -0.001 0.000 1.012 179 I CA -0.495 60.807 61.300 0.005 0.000 1.195 179 I CB 0.814 38.818 38.000 0.007 0.000 1.350 179 I HN 0.588 nan 8.210 nan 0.000 0.464 180 R N 4.487 124.980 120.500 -0.013 0.000 2.247 180 R HA 0.205 4.547 4.340 0.003 0.000 0.329 180 R C -0.184 176.096 176.300 -0.034 0.000 1.014 180 R CA -0.908 55.179 56.100 -0.023 0.000 0.907 180 R CB 0.755 31.037 30.300 -0.031 0.000 1.146 180 R HN 0.468 nan 8.270 nan 0.000 0.499 181 N N 1.943 120.626 118.700 -0.029 0.000 2.292 181 N HA -0.094 4.648 4.740 0.003 0.000 0.284 181 N C 0.046 175.522 175.510 -0.056 0.000 1.387 181 N CA 0.787 53.817 53.050 -0.035 0.000 0.961 181 N CB 0.585 39.053 38.487 -0.032 0.000 1.356 181 N HN 0.417 nan 8.380 nan 0.000 0.491 182 T N 2.000 116.521 114.554 -0.055 0.000 3.037 182 T HA 0.080 4.431 4.350 0.003 0.000 0.252 182 T C -0.088 174.573 174.700 -0.065 0.000 1.073 182 T CA 0.348 62.404 62.100 -0.074 0.000 1.091 182 T CB 0.243 69.068 68.868 -0.072 0.000 0.935 182 T HN 0.387 nan 8.240 nan 0.000 0.488 183 E N 3.246 123.422 120.200 -0.041 0.000 1.986 183 E HA 0.447 4.799 4.350 0.003 0.000 0.264 183 E C -0.355 176.241 176.600 -0.007 0.000 1.023 183 E CA -0.157 56.230 56.400 -0.021 0.000 0.834 183 E CB 0.395 30.091 29.700 -0.007 0.000 1.111 183 E HN 0.496 nan 8.360 nan 0.000 0.417 184 S N 0.580 116.272 115.700 -0.014 0.000 2.707 184 S HA 0.072 4.543 4.470 0.003 0.000 0.270 184 S C -0.692 173.891 174.600 -0.029 0.000 1.031 184 S CA -1.243 56.966 58.200 0.015 0.000 0.866 184 S CB -0.447 62.738 63.200 -0.025 0.000 1.114 184 S HN 0.406 nan 8.310 nan 0.000 0.465 185 Y N 1.735 122.078 120.300 0.072 0.000 2.849 185 Y HA 0.283 4.835 4.550 0.002 0.000 0.362 185 Y C 0.238 176.240 175.900 0.169 0.000 1.320 185 Y CA -0.849 57.308 58.100 0.094 0.000 1.678 185 Y CB -0.696 37.797 38.460 0.056 0.000 1.220 185 Y HN 0.668 nan 8.280 nan 0.000 0.518 186 F N 6.084 125.968 119.950 -0.109 0.000 2.604 186 F HA -0.022 4.507 4.527 0.002 0.000 0.390 186 F C 0.220 175.941 175.800 -0.131 0.000 1.053 186 F CA 0.042 57.961 58.000 -0.134 0.000 1.256 186 F CB 0.398 39.371 39.000 -0.044 0.000 0.996 186 F HN 0.748 nan 8.300 nan 0.000 0.564 187 K N 9.290 129.883 120.400 0.321 0.000 2.601 187 K HA 0.388 4.710 4.320 0.003 0.000 0.249 187 K C -1.679 174.988 176.600 0.111 0.000 0.966 187 K CA -0.928 55.346 56.287 -0.021 0.000 0.827 187 K CB 1.542 33.991 32.500 -0.085 0.000 1.178 187 K HN 0.848 nan 8.250 nan 0.000 0.437 188 M N 6.785 126.344 119.600 -0.070 0.000 2.183 188 M HA 0.444 4.926 4.480 0.003 0.000 0.277 188 M C -2.833 173.470 176.300 0.005 0.000 0.995 188 M CA -1.617 53.736 55.300 0.088 0.000 0.969 188 M CB 2.303 35.059 32.600 0.260 0.000 1.659 188 M HN 0.366 nan 8.290 nan 0.000 0.462 189 P HA 0.223 nan 4.420 nan 0.000 0.274 189 P C -1.305 176.030 177.300 0.059 0.000 1.231 189 P CA -0.288 62.838 63.100 0.044 0.000 0.790 189 P CB 1.014 32.752 31.700 0.063 0.000 0.951 190 L N 2.794 124.049 121.223 0.053 0.000 2.265 190 L HA 0.214 4.555 4.340 0.003 0.000 0.289 190 L C 1.198 178.136 176.870 0.113 0.000 1.033 190 L CA -0.241 54.645 54.840 0.077 0.000 0.814 190 L CB 0.969 43.052 42.059 0.041 0.000 1.203 190 L HN 0.397 nan 8.230 nan 0.000 0.423 191 D N -0.075 120.434 120.400 0.183 0.000 2.392 191 D HA 0.056 4.697 4.640 0.003 0.000 0.206 191 D C 0.589 177.092 176.300 0.339 0.000 1.046 191 D CA 0.589 54.742 54.000 0.254 0.000 0.865 191 D CB 0.397 41.389 40.800 0.319 0.000 0.969 191 D HN 0.424 nan 8.370 nan 0.000 0.509 192 H N -0.677 118.447 119.070 0.090 0.000 3.038 192 H HA 0.759 5.316 4.556 0.003 0.000 0.289 192 H C -0.982 174.395 175.328 0.082 0.000 1.510 192 H CA -0.921 55.179 56.048 0.087 0.000 1.227 192 H CB 2.052 31.867 29.762 0.089 0.000 1.880 192 H HN 0.129 nan 8.280 nan 0.000 0.594 193 A N 0.153 123.125 122.820 0.253 0.000 2.529 193 A HA 0.417 4.739 4.320 0.003 0.000 0.300 193 A C -2.123 175.609 177.584 0.246 0.000 0.942 193 A CA -0.248 51.868 52.037 0.132 0.000 0.614 193 A CB 0.364 19.387 19.000 0.038 0.000 1.367 193 A HN 0.779 nan 8.150 nan 0.000 0.443 194 F N -2.223 117.735 119.950 0.012 0.000 2.952 194 F HA 0.897 5.426 4.527 0.002 0.000 0.329 194 F C -3.461 172.337 175.800 -0.003 0.000 1.137 194 F CA -1.124 56.876 58.000 0.001 0.000 0.889 194 F CB 1.205 40.206 39.000 0.002 0.000 1.335 194 F HN 0.614 nan 8.300 nan 0.000 0.449 195 P HA 0.579 nan 4.420 nan 0.000 0.304 195 P C -1.890 175.489 177.300 0.132 0.000 1.330 195 P CA -0.508 62.591 63.100 -0.002 0.000 1.137 195 P CB 3.661 35.357 31.700 -0.006 0.000 1.658 196 I N 1.943 122.522 120.570 0.015 0.000 2.390 196 I HA 0.222 4.393 4.170 0.003 0.000 0.283 196 I C 1.221 177.351 176.117 0.023 0.000 1.016 196 I CA -0.783 60.554 61.300 0.061 0.000 1.151 196 I CB 1.290 39.316 38.000 0.042 0.000 1.293 196 I HN 0.211 nan 8.210 nan 0.000 0.458 197 K N 5.415 125.834 120.400 0.032 0.000 2.071 197 K HA -0.199 4.123 4.320 0.003 0.000 0.217 197 K C 1.537 178.141 176.600 0.007 0.000 1.054 197 K CA 2.364 58.660 56.287 0.017 0.000 0.937 197 K CB -0.588 31.924 32.500 0.019 0.000 0.719 197 K HN 0.894 nan 8.250 nan 0.000 0.454 198 G N -0.486 108.319 108.800 0.009 0.000 2.394 198 G HA2 -0.118 3.843 3.960 0.003 0.000 0.214 198 G HA3 -0.118 3.843 3.960 0.003 0.000 0.214 198 G C 1.637 176.536 174.900 -0.003 0.000 1.176 198 G CA 1.108 46.211 45.100 0.004 0.000 0.786 198 G HN 0.452 nan 8.290 nan 0.000 0.533 199 A N -0.465 122.352 122.820 -0.004 0.000 1.970 199 A HA 0.498 4.820 4.320 0.003 0.000 0.216 199 A C 1.698 179.265 177.584 -0.028 0.000 1.170 199 A CA 1.795 53.824 52.037 -0.014 0.000 0.645 199 A CB -0.562 18.429 19.000 -0.014 0.000 0.816 199 A HN 1.817 nan 8.150 nan 0.000 0.447 200 G N -2.134 106.646 108.800 -0.033 0.000 2.418 200 G HA2 -0.022 3.940 3.960 0.003 0.000 0.206 200 G HA3 -0.022 3.940 3.960 0.003 0.000 0.206 200 G C -0.027 174.823 174.900 -0.083 0.000 1.202 200 G CA -0.255 44.817 45.100 -0.046 0.000 1.061 200 G HN 0.662 nan 8.290 nan 0.000 0.563 201 T N 0.788 115.283 114.554 -0.099 0.000 2.868 201 T HA 0.547 4.899 4.350 0.003 0.000 0.292 201 T C 0.424 174.995 174.700 -0.215 0.000 1.028 201 T CA 0.609 62.617 62.100 -0.153 0.000 1.059 201 T CB 1.207 70.003 68.868 -0.119 0.000 0.991 201 T HN 1.862 nan 8.240 nan 0.000 0.531 202 V N 0.228 119.927 119.914 -0.359 0.000 2.760 202 V HA 0.890 5.011 4.120 0.003 0.000 0.309 202 V C -0.245 175.673 176.094 -0.292 0.000 1.077 202 V CA -1.072 61.000 62.300 -0.379 0.000 0.910 202 V CB 1.154 32.601 31.823 -0.627 0.000 1.008 202 V HN 0.830 nan 8.190 nan 0.000 0.424 203 V N 1.220 121.063 119.914 -0.118 0.000 3.182 203 V HA 1.082 5.204 4.120 0.003 0.000 0.311 203 V C -0.019 176.125 176.094 0.083 0.000 1.221 203 V CA -0.029 62.265 62.300 -0.010 0.000 1.060 203 V CB 1.952 33.780 31.823 0.008 0.000 1.164 203 V HN 1.683 nan 8.190 nan 0.000 0.466 204 T N -2.179 112.467 114.554 0.153 0.000 3.012 204 T HA 0.883 5.235 4.350 0.003 0.000 0.330 204 T C -0.289 174.547 174.700 0.226 0.000 1.321 204 T CA 0.037 62.287 62.100 0.249 0.000 1.067 204 T CB 0.952 70.016 68.868 0.327 0.000 1.235 204 T HN 2.336 nan 8.240 nan 0.000 0.479 205 G N 0.448 109.365 108.800 0.197 0.000 2.342 205 G HA2 0.548 4.510 3.960 0.003 0.000 0.297 205 G HA3 0.548 4.510 3.960 0.003 0.000 0.297 205 G C -1.506 173.448 174.900 0.091 0.000 1.313 205 G CA -0.735 44.453 45.100 0.146 0.000 0.830 205 G HN 0.861 nan 8.290 nan 0.000 0.506 206 T N 1.413 116.015 114.554 0.080 0.000 2.809 206 T HA 0.426 4.778 4.350 0.003 0.000 0.296 206 T C 0.580 175.336 174.700 0.095 0.000 1.015 206 T CA -0.228 61.907 62.100 0.059 0.000 0.954 206 T CB 0.859 69.744 68.868 0.027 0.000 0.950 206 T HN 0.501 nan 8.240 nan 0.000 0.450 207 I N 3.931 124.573 120.570 0.120 0.000 3.076 207 I HA -0.099 4.073 4.170 0.003 0.000 0.287 207 I C 1.209 177.373 176.117 0.080 0.000 1.204 207 I CA -0.083 61.316 61.300 0.164 0.000 1.370 207 I CB -0.142 37.880 38.000 0.037 0.000 1.444 207 I HN 0.560 nan 8.210 nan 0.000 0.549 208 N N 5.784 124.537 118.700 0.089 0.000 2.453 208 N HA -0.098 4.644 4.740 0.003 0.000 0.183 208 N C -0.370 175.133 175.510 -0.012 0.000 1.041 208 N CA 0.878 53.948 53.050 0.034 0.000 0.900 208 N CB 0.082 38.588 38.487 0.032 0.000 0.961 208 N HN 0.638 nan 8.380 nan 0.000 0.443 209 K N -2.748 117.639 120.400 -0.022 0.000 2.707 209 K HA 0.473 4.795 4.320 0.003 0.000 0.275 209 K C -0.512 176.022 176.600 -0.110 0.000 1.060 209 K CA -0.456 55.775 56.287 -0.093 0.000 0.969 209 K CB 0.362 32.774 32.500 -0.147 0.000 1.379 209 K HN 0.038 nan 8.250 nan 0.000 0.409 210 G N 1.341 110.050 108.800 -0.152 0.000 2.316 210 G HA2 0.289 4.251 3.960 0.003 0.000 0.349 210 G HA3 0.289 4.251 3.960 0.003 0.000 0.349 210 G C -1.873 172.839 174.900 -0.312 0.000 1.274 210 G CA -0.517 44.476 45.100 -0.178 0.000 1.018 210 G HN 0.654 nan 8.290 nan 0.000 0.486 211 I N -0.955 119.402 120.570 -0.354 0.000 2.913 211 I HA 0.684 4.855 4.170 0.003 0.000 0.302 211 I C -0.122 175.758 176.117 -0.395 0.000 1.246 211 I CA -1.135 59.942 61.300 -0.372 0.000 1.010 211 I CB 2.127 40.008 38.000 -0.199 0.000 1.259 211 I HN 0.872 nan 8.210 nan 0.000 0.434 212 V N 1.465 121.164 119.914 -0.359 0.000 2.623 212 V HA 0.605 4.727 4.120 0.003 0.000 0.304 212 V C -0.534 175.507 176.094 -0.089 0.000 1.054 212 V CA -0.943 61.242 62.300 -0.191 0.000 0.882 212 V CB 1.535 33.245 31.823 -0.187 0.000 1.002 212 V HN 0.626 nan 8.190 nan 0.000 0.424 213 K N 1.823 122.206 120.400 -0.029 0.000 2.138 213 K HA 0.491 4.813 4.320 0.003 0.000 0.263 213 K C 0.584 177.189 176.600 0.008 0.000 0.965 213 K CA -0.826 55.451 56.287 -0.017 0.000 0.868 213 K CB 2.209 34.702 32.500 -0.012 0.000 1.083 213 K HN 0.814 nan 8.250 nan 0.000 0.443 214 V N 0.329 120.246 119.914 0.005 0.000 2.667 214 V HA 0.018 4.140 4.120 0.003 0.000 0.284 214 V C 0.603 176.708 176.094 0.018 0.000 1.425 214 V CA 1.521 63.830 62.300 0.016 0.000 1.463 214 V CB -1.420 30.410 31.823 0.012 0.000 1.144 214 V HN 1.076 nan 8.190 nan 0.000 0.422 215 G N -0.025 108.790 108.800 0.024 0.000 4.195 215 G HA2 0.039 4.001 3.960 0.003 0.000 0.150 215 G HA3 0.039 4.001 3.960 0.003 0.000 0.150 215 G C -0.272 174.647 174.900 0.031 0.000 1.058 215 G CA -0.090 45.024 45.100 0.023 0.000 0.859 215 G HN 0.553 nan 8.290 nan 0.000 0.547 216 D N 2.067 122.492 120.400 0.042 0.000 2.629 216 D HA 0.201 4.842 4.640 0.003 0.000 0.228 216 D C 0.258 176.590 176.300 0.053 0.000 1.127 216 D CA 0.834 54.867 54.000 0.055 0.000 0.855 216 D CB 0.636 41.490 40.800 0.089 0.000 1.180 216 D HN 0.405 nan 8.370 nan 0.000 0.484 217 E N 1.988 122.213 120.200 0.041 0.000 1.986 217 E HA 0.278 4.630 4.350 0.003 0.000 0.264 217 E C -0.325 176.290 176.600 0.025 0.000 1.023 217 E CA -0.352 56.064 56.400 0.027 0.000 0.834 217 E CB 0.412 30.122 29.700 0.017 0.000 1.111 217 E HN 0.299 nan 8.360 nan 0.000 0.417 218 L N 2.415 123.648 121.223 0.017 0.000 2.332 218 L HA 0.538 4.880 4.340 0.003 0.000 0.269 218 L C 0.190 177.040 176.870 -0.034 0.000 1.016 218 L CA -1.085 53.749 54.840 -0.011 0.000 0.809 218 L CB 0.850 42.880 42.059 -0.048 0.000 1.280 218 L HN 0.288 nan 8.230 nan 0.000 0.447 219 K N -0.213 120.159 120.400 -0.046 0.000 2.371 219 K HA 0.521 4.843 4.320 0.003 0.000 0.251 219 K C -0.571 175.990 176.600 -0.066 0.000 0.934 219 K CA -0.862 55.396 56.287 -0.048 0.000 0.798 219 K CB 2.292 34.771 32.500 -0.034 0.000 1.204 219 K HN 0.415 nan 8.250 nan 0.000 0.427 220 V N 2.373 122.246 119.914 -0.067 0.000 1.973 220 V HA 0.020 4.141 4.120 0.003 0.000 0.255 220 V C 1.547 177.610 176.094 -0.053 0.000 1.605 220 V CA -0.482 61.776 62.300 -0.071 0.000 1.542 220 V CB -0.984 30.797 31.823 -0.070 0.000 1.504 220 V HN 0.943 nan 8.190 nan 0.000 0.505 221 L N 4.055 125.248 121.223 -0.049 0.000 2.324 221 L HA -0.252 4.089 4.340 0.003 0.000 0.237 221 L C 0.158 177.007 176.870 -0.036 0.000 1.137 221 L CA 3.639 58.454 54.840 -0.042 0.000 0.855 221 L CB -1.667 40.366 42.059 -0.042 0.000 0.961 221 L HN 0.508 nan 8.230 nan 0.000 0.446 222 P HA -0.194 nan 4.420 nan 0.000 0.214 222 P C 0.757 178.053 177.300 -0.007 0.000 1.172 222 P CA 2.460 65.551 63.100 -0.014 0.000 0.925 222 P CB -0.595 31.107 31.700 0.002 0.000 0.793 223 I N -3.309 117.255 120.570 -0.011 0.000 2.330 223 I HA 0.418 4.589 4.170 0.003 0.000 0.289 223 I C -0.161 175.939 176.117 -0.029 0.000 1.001 223 I CA -1.107 60.186 61.300 -0.012 0.000 1.193 223 I CB 0.528 38.515 38.000 -0.022 0.000 1.345 223 I HN -0.279 nan 8.210 nan 0.000 0.461 224 N N 8.554 127.240 118.700 -0.024 0.000 2.440 224 N HA 0.292 5.034 4.740 0.003 0.000 0.265 224 N C -0.770 174.722 175.510 -0.031 0.000 1.239 224 N CA 0.630 53.663 53.050 -0.028 0.000 0.909 224 N CB 0.571 39.044 38.487 -0.023 0.000 1.066 224 N HN 0.664 nan 8.380 nan 0.000 0.474 225 M N 0.992 120.571 119.600 -0.035 0.000 2.363 225 M HA 0.001 4.482 4.480 0.003 0.000 0.256 225 M C -0.468 175.811 176.300 -0.036 0.000 1.005 225 M CA -0.616 54.663 55.300 -0.036 0.000 0.890 225 M CB 1.043 33.616 32.600 -0.046 0.000 2.101 225 M HN 0.430 nan 8.290 nan 0.000 0.476 226 S N 2.030 117.713 115.700 -0.029 0.000 2.632 226 S HA 0.868 5.340 4.470 0.003 0.000 0.271 226 S C -0.175 174.410 174.600 -0.026 0.000 1.260 226 S CA -0.033 58.152 58.200 -0.026 0.000 1.010 226 S CB 1.945 65.134 63.200 -0.018 0.000 0.965 226 S HN 0.704 nan 8.310 nan 0.000 0.534 227 T N 0.925 115.466 114.554 -0.023 0.000 2.840 227 T HA 0.422 4.774 4.350 0.003 0.000 0.317 227 T C -1.506 173.190 174.700 -0.008 0.000 1.401 227 T CA -0.862 61.226 62.100 -0.020 0.000 1.028 227 T CB 1.644 70.493 68.868 -0.031 0.000 1.317 227 T HN 0.779 nan 8.240 nan 0.000 0.495 228 K N 2.728 123.125 120.400 -0.004 0.000 2.530 228 K HA 0.503 4.824 4.320 0.003 0.000 0.230 228 K C 0.134 176.742 176.600 0.013 0.000 1.002 228 K CA -0.742 55.550 56.287 0.008 0.000 1.014 228 K CB 0.374 32.877 32.500 0.006 0.000 1.286 228 K HN 0.600 nan 8.250 nan 0.000 0.480 229 V N 2.701 122.633 119.914 0.029 0.000 2.611 229 V HA -0.043 4.079 4.120 0.003 0.000 0.296 229 V C 0.561 176.670 176.094 0.026 0.000 1.006 229 V CA 0.137 62.459 62.300 0.037 0.000 1.194 229 V CB 0.080 31.945 31.823 0.070 0.000 0.871 229 V HN 0.743 nan 8.190 nan 0.000 0.470 230 R N 2.824 123.333 120.500 0.015 0.000 2.427 230 R HA 0.404 4.746 4.340 0.003 0.000 0.262 230 R C 0.468 176.778 176.300 0.016 0.000 0.943 230 R CA 0.670 56.777 56.100 0.012 0.000 1.081 230 R CB 0.494 30.795 30.300 0.003 0.000 1.166 230 R HN 0.964 nan 8.270 nan 0.000 0.534 231 S N -0.075 115.639 115.700 0.024 0.000 2.720 231 S HA 0.276 4.747 4.470 0.003 0.000 0.318 231 S C -1.058 173.569 174.600 0.044 0.000 0.872 231 S CA -0.727 57.492 58.200 0.030 0.000 0.794 231 S CB 0.331 63.547 63.200 0.027 0.000 1.009 231 S HN 0.092 nan 8.310 nan 0.000 0.491 232 I N 3.220 123.820 120.570 0.050 0.000 3.100 232 I HA 0.731 4.903 4.170 0.003 0.000 0.312 232 I C -0.097 176.072 176.117 0.086 0.000 1.063 232 I CA -0.845 60.497 61.300 0.069 0.000 1.031 232 I CB 2.006 40.041 38.000 0.058 0.000 1.243 232 I HN 0.786 nan 8.210 nan 0.000 0.483 233 Q N 2.183 122.055 119.800 0.121 0.000 2.403 233 Q HA 0.403 4.744 4.340 0.003 0.000 0.267 233 Q C -2.240 173.888 176.000 0.214 0.000 0.991 233 Q CA -0.722 55.171 55.803 0.151 0.000 0.906 233 Q CB 2.355 31.179 28.738 0.144 0.000 1.422 233 Q HN 0.594 nan 8.270 nan 0.000 0.400 234 Y N 4.115 124.452 120.300 0.062 0.000 2.479 234 Y HA 0.464 5.015 4.550 0.002 0.000 0.338 234 Y C -1.155 174.833 175.900 0.147 0.000 1.055 234 Y CA -0.835 57.298 58.100 0.056 0.000 1.023 234 Y CB 1.390 39.871 38.460 0.036 0.000 1.287 234 Y HN 0.837 nan 8.280 nan 0.000 0.447 235 F N 6.474 125.947 119.950 -0.796 0.000 2.891 235 F HA -0.347 4.182 4.527 0.002 0.000 0.272 235 F C 0.851 176.542 175.800 -0.182 0.000 1.004 235 F CA 1.558 59.211 58.000 -0.578 0.000 0.938 235 F CB -0.334 38.320 39.000 -0.576 0.000 0.939 235 F HN 0.775 nan 8.300 nan 0.000 0.833 236 K N -1.593 118.783 120.400 -0.040 0.000 3.281 236 K HA -0.282 4.039 4.320 0.003 0.000 0.308 236 K C 0.224 176.874 176.600 0.082 0.000 1.218 236 K CA 1.502 57.810 56.287 0.034 0.000 0.923 236 K CB -0.781 31.725 32.500 0.010 0.000 1.222 236 K HN 0.503 nan 8.250 nan 0.000 0.440 237 E N 0.669 120.943 120.200 0.124 0.000 2.235 237 E HA 0.254 4.605 4.350 0.003 0.000 0.265 237 E C -0.724 175.952 176.600 0.126 0.000 0.940 237 E CA -0.461 56.014 56.400 0.124 0.000 0.819 237 E CB 1.998 31.785 29.700 0.145 0.000 1.206 237 E HN 0.029 nan 8.360 nan 0.000 0.409 238 S N 1.579 117.335 115.700 0.094 0.000 2.399 238 S HA 0.313 4.784 4.470 0.003 0.000 0.301 238 S C 0.141 174.784 174.600 0.073 0.000 1.093 238 S CA -0.694 57.556 58.200 0.082 0.000 1.077 238 S CB -0.529 62.707 63.200 0.060 0.000 0.980 238 S HN 0.331 nan 8.310 nan 0.000 0.494 239 V N 4.044 124.005 119.914 0.078 0.000 3.369 239 V HA 0.629 4.751 4.120 0.003 0.000 0.309 239 V C 0.740 176.846 176.094 0.019 0.000 1.069 239 V CA -0.691 61.633 62.300 0.041 0.000 1.042 239 V CB 0.953 32.787 31.823 0.019 0.000 1.192 239 V HN 0.830 nan 8.190 nan 0.000 0.447 240 M N 0.481 120.078 119.600 -0.004 0.000 2.306 240 M HA 0.489 4.970 4.480 0.003 0.000 0.292 240 M C -0.037 176.247 176.300 -0.026 0.000 1.018 240 M CA 0.372 55.667 55.300 -0.008 0.000 1.007 240 M CB -0.463 32.131 32.600 -0.009 0.000 1.510 240 M HN 1.058 nan 8.290 nan 0.000 0.537 241 E N -0.923 119.249 120.200 -0.047 0.000 2.500 241 E HA 0.550 4.902 4.350 0.003 0.000 0.288 241 E C -2.156 174.370 176.600 -0.124 0.000 1.147 241 E CA -0.281 56.071 56.400 -0.079 0.000 0.916 241 E CB 0.458 30.112 29.700 -0.077 0.000 1.181 241 E HN 0.064 nan 8.360 nan 0.000 0.433 242 A N 1.919 124.637 122.820 -0.170 0.000 2.581 242 A HA 0.895 5.217 4.320 0.003 0.000 0.290 242 A C -1.623 175.797 177.584 -0.273 0.000 1.119 242 A CA -0.457 51.443 52.037 -0.229 0.000 0.670 242 A CB 1.629 20.498 19.000 -0.219 0.000 1.280 242 A HN 0.656 nan 8.150 nan 0.000 0.425 243 K N -0.691 119.546 120.400 -0.272 0.000 2.308 243 K HA 0.861 5.183 4.320 0.003 0.000 0.268 243 K C -0.015 176.452 176.600 -0.222 0.000 0.992 243 K CA 0.017 56.129 56.287 -0.292 0.000 0.836 243 K CB -0.207 32.152 32.500 -0.235 0.000 1.507 243 K HN 2.026 nan 8.250 nan 0.000 0.394 244 A N 0.044 122.748 122.820 -0.193 0.000 2.608 244 A HA 0.333 4.655 4.320 0.003 0.000 0.246 244 A C 1.391 178.929 177.584 -0.076 0.000 0.998 244 A CA 1.717 53.686 52.037 -0.113 0.000 0.796 244 A CB -1.788 17.156 19.000 -0.093 0.000 0.895 244 A HN 1.821 nan 8.150 nan 0.000 0.508 245 G N 2.269 111.048 108.800 -0.034 0.000 2.420 245 G HA2 -0.235 3.726 3.960 0.003 0.000 0.221 245 G HA3 -0.235 3.726 3.960 0.003 0.000 0.221 245 G C -0.025 174.884 174.900 0.016 0.000 1.117 245 G CA 0.360 45.458 45.100 -0.004 0.000 0.657 245 G HN 0.980 nan 8.290 nan 0.000 0.512 246 D N 1.614 122.004 120.400 -0.017 0.000 2.425 246 D HA 0.482 5.124 4.640 0.003 0.000 0.247 246 D C 0.829 177.175 176.300 0.077 0.000 1.147 246 D CA 0.163 54.197 54.000 0.057 0.000 0.879 246 D CB 1.074 41.789 40.800 -0.141 0.000 1.179 246 D HN 0.739 nan 8.370 nan 0.000 0.456 247 R N 1.656 122.209 120.500 0.089 0.000 2.254 247 R HA 0.506 4.847 4.340 0.003 0.000 0.318 247 R C -0.702 175.504 176.300 -0.157 0.000 1.031 247 R CA -0.565 55.482 56.100 -0.089 0.000 0.905 247 R CB 0.667 30.832 30.300 -0.225 0.000 1.050 247 R HN 0.298 nan 8.270 nan 0.000 0.456 248 V N 0.146 119.982 119.914 -0.129 0.000 3.069 248 V HA 0.998 5.120 4.120 0.003 0.000 0.312 248 V C -0.503 175.637 176.094 0.076 0.000 1.369 248 V CA -0.483 61.773 62.300 -0.075 0.000 1.047 248 V CB 1.489 33.376 31.823 0.106 0.000 1.098 248 V HN 0.898 nan 8.190 nan 0.000 0.473 249 G N 0.743 109.679 108.800 0.227 0.000 2.706 249 G HA2 0.758 4.719 3.960 0.003 0.000 0.297 249 G HA3 0.758 4.719 3.960 0.003 0.000 0.297 249 G C -1.078 173.932 174.900 0.183 0.000 1.403 249 G CA -0.546 44.742 45.100 0.314 0.000 0.954 249 G HN 1.332 nan 8.290 nan 0.000 0.500 250 M N 0.094 119.767 119.600 0.122 0.000 2.948 250 M HA 0.888 5.369 4.480 0.003 0.000 0.278 250 M C -1.124 175.184 176.300 0.014 0.000 1.293 250 M CA -1.363 53.982 55.300 0.075 0.000 0.777 250 M CB 2.111 34.761 32.600 0.083 0.000 1.713 250 M HN 1.083 nan 8.290 nan 0.000 0.444 251 A N 1.978 124.797 122.820 -0.001 0.000 2.499 251 A HA 0.732 5.053 4.320 0.003 0.000 0.280 251 A C -0.798 176.768 177.584 -0.030 0.000 1.135 251 A CA -0.731 51.278 52.037 -0.047 0.000 0.744 251 A CB 0.631 19.608 19.000 -0.039 0.000 1.213 251 A HN 0.905 nan 8.150 nan 0.000 0.434 252 I N -1.166 119.378 120.570 -0.043 0.000 3.076 252 I HA 0.725 4.897 4.170 0.003 0.000 0.313 252 I C -0.524 175.570 176.117 -0.038 0.000 1.053 252 I CA -0.919 60.364 61.300 -0.027 0.000 1.048 252 I CB 1.859 39.844 38.000 -0.026 0.000 1.264 252 I HN 0.540 nan 8.210 nan 0.000 0.498 253 Q N 1.423 121.207 119.800 -0.027 0.000 2.337 253 Q HA 0.544 4.886 4.340 0.003 0.000 0.270 253 Q C -0.064 175.919 176.000 -0.028 0.000 1.043 253 Q CA -0.284 55.502 55.803 -0.028 0.000 0.794 253 Q CB 2.145 30.872 28.738 -0.019 0.000 1.281 253 Q HN 1.176 nan 8.270 nan 0.000 0.446 254 G N 0.749 109.529 108.800 -0.033 0.000 2.672 254 G HA2 -0.108 3.853 3.960 0.003 0.000 0.197 254 G HA3 -0.108 3.853 3.960 0.003 0.000 0.197 254 G C -0.367 174.508 174.900 -0.041 0.000 0.995 254 G CA 0.108 45.189 45.100 -0.033 0.000 0.754 254 G HN 0.843 nan 8.290 nan 0.000 0.505 255 V N -1.807 118.076 119.914 -0.052 0.000 2.789 255 V HA 0.652 4.773 4.120 0.003 0.000 0.300 255 V C -1.028 175.022 176.094 -0.073 0.000 1.184 255 V CA -1.391 60.871 62.300 -0.063 0.000 0.930 255 V CB 1.753 33.532 31.823 -0.073 0.000 1.041 255 V HN 0.059 nan 8.190 nan 0.000 0.430 256 D N 2.687 123.043 120.400 -0.072 0.000 2.368 256 D HA 0.432 5.073 4.640 0.003 0.000 0.240 256 D C 1.297 177.542 176.300 -0.090 0.000 1.169 256 D CA 0.642 54.599 54.000 -0.071 0.000 0.906 256 D CB 2.246 43.012 40.800 -0.056 0.000 1.187 256 D HN 0.897 nan 8.370 nan 0.000 0.435 257 A N 2.437 125.214 122.820 -0.072 0.000 1.845 257 A HA -0.210 4.112 4.320 0.003 0.000 0.215 257 A C 1.816 179.346 177.584 -0.091 0.000 1.195 257 A CA 1.626 53.622 52.037 -0.067 0.000 0.616 257 A CB -0.411 18.580 19.000 -0.015 0.000 0.832 257 A HN 0.470 nan 8.150 nan 0.000 0.443 258 K N 0.294 120.658 120.400 -0.061 0.000 2.587 258 K HA -0.193 4.128 4.320 0.003 0.000 0.196 258 K C 1.413 177.916 176.600 -0.162 0.000 1.046 258 K CA 1.863 58.113 56.287 -0.062 0.000 0.930 258 K CB -0.526 31.959 32.500 -0.024 0.000 0.771 258 K HN 0.723 nan 8.250 nan 0.000 0.492 259 Q N -0.869 118.779 119.800 -0.254 0.000 2.288 259 Q HA 0.281 4.623 4.340 0.003 0.000 0.256 259 Q C -0.164 175.436 176.000 -0.667 0.000 0.835 259 Q CA -0.174 55.379 55.803 -0.416 0.000 0.958 259 Q CB 0.656 29.255 28.738 -0.233 0.000 1.125 259 Q HN 0.265 nan 8.270 nan 0.000 0.513 260 I N 1.462 121.760 120.570 -0.455 0.000 2.496 260 I HA 0.127 4.299 4.170 0.003 0.000 0.285 260 I C -0.804 175.088 176.117 -0.375 0.000 1.080 260 I CA -0.357 60.730 61.300 -0.356 0.000 1.404 260 I CB 0.170 38.080 38.000 -0.150 0.000 1.403 260 I HN -0.069 nan 8.210 nan 0.000 0.539 261 Y N 4.444 124.738 120.300 -0.010 0.000 2.364 261 Y HA 0.353 4.905 4.550 0.002 0.000 0.340 261 Y C 1.175 177.069 175.900 -0.009 0.000 0.975 261 Y CA -1.542 56.552 58.100 -0.011 0.000 1.089 261 Y CB 1.315 39.767 38.460 -0.013 0.000 1.192 261 Y HN 0.492 nan 8.280 nan 0.000 0.454 262 R N 1.626 122.238 120.500 0.187 0.000 2.335 262 R HA -0.247 4.095 4.340 0.003 0.000 0.263 262 R C 0.884 177.228 176.300 0.075 0.000 1.110 262 R CA 1.966 58.119 56.100 0.089 0.000 0.973 262 R CB -0.403 29.927 30.300 0.050 0.000 0.915 262 R HN 0.949 nan 8.270 nan 0.000 0.466 266 L N 5.348 126.500 121.223 -0.118 0.000 2.361 266 L HA 0.561 4.903 4.340 0.003 0.000 0.278 266 L C -0.414 176.262 176.870 -0.323 0.000 1.113 266 L CA 1.318 56.035 54.840 -0.206 0.000 0.849 266 L CB 0.895 42.807 42.059 -0.244 0.000 1.155 266 L HN 0.880 nan 8.230 nan 0.000 0.452 267 T N 2.963 117.376 114.554 -0.235 0.000 2.883 267 T HA 0.290 4.642 4.350 0.003 0.000 0.296 267 T C -0.755 173.880 174.700 -0.108 0.000 1.117 267 T CA -0.407 61.581 62.100 -0.187 0.000 1.006 267 T CB 1.651 70.519 68.868 -0.000 0.000 1.191 267 T HN 0.701 nan 8.240 nan 0.000 0.508 268 S N 2.261 117.967 115.700 0.009 0.000 2.404 268 S HA 0.297 4.768 4.470 0.003 0.000 0.309 268 S C 1.245 175.896 174.600 0.085 0.000 1.076 268 S CA -0.269 57.978 58.200 0.078 0.000 1.095 268 S CB -0.345 62.963 63.200 0.179 0.000 0.972 268 S HN 0.793 nan 8.310 nan 0.000 0.484 269 K N 2.657 123.083 120.400 0.042 0.000 2.582 269 K HA -0.305 4.017 4.320 0.003 0.000 0.194 269 K C 0.768 177.385 176.600 0.029 0.000 0.771 269 K CA 2.663 58.967 56.287 0.028 0.000 1.030 269 K CB -1.165 31.353 32.500 0.030 0.000 1.289 269 K HN 0.889 nan 8.250 nan 0.000 0.598 270 D N 1.373 121.804 120.400 0.053 0.000 2.370 270 D HA -0.032 4.610 4.640 0.003 0.000 0.256 270 D C -0.277 176.034 176.300 0.017 0.000 1.197 270 D CA 0.444 54.469 54.000 0.042 0.000 0.922 270 D CB -0.699 40.141 40.800 0.066 0.000 0.911 270 D HN 0.114 nan 8.370 nan 0.000 0.517 271 T N 0.354 114.907 114.554 -0.000 0.000 2.939 271 T HA -0.051 4.301 4.350 0.003 0.000 0.312 271 T C 1.199 175.697 174.700 -0.337 0.000 1.064 271 T CA 0.172 62.189 62.100 -0.138 0.000 1.136 271 T CB 1.215 70.041 68.868 -0.069 0.000 1.035 271 T HN 0.208 nan 8.240 nan 0.000 0.538 272 K N 1.122 121.059 120.400 -0.771 0.000 2.287 272 K HA 0.194 4.516 4.320 0.003 0.000 0.199 272 K C 0.691 177.067 176.600 -0.374 0.000 1.061 272 K CA 0.070 56.024 56.287 -0.555 0.000 0.976 272 K CB 0.037 32.140 32.500 -0.661 0.000 0.898 272 K HN 0.479 nan 8.250 nan 0.000 0.492 273 L N 3.005 123.983 121.223 -0.408 0.000 2.536 273 L HA -0.149 4.193 4.340 0.003 0.000 0.294 273 L C 0.420 177.184 176.870 -0.176 0.000 1.257 273 L CA 0.620 55.353 54.840 -0.177 0.000 0.850 273 L CB -0.323 41.693 42.059 -0.072 0.000 1.105 273 L HN 0.289 nan 8.230 nan 0.000 0.517 274 Q N 0.244 119.920 119.800 -0.207 0.000 2.626 274 Q HA 0.458 4.800 4.340 0.003 0.000 0.300 274 Q C -1.023 174.820 176.000 -0.262 0.000 0.988 274 Q CA -1.041 54.623 55.803 -0.232 0.000 0.761 274 Q CB 1.307 29.890 28.738 -0.259 0.000 1.494 274 Q HN 0.443 nan 8.270 nan 0.000 0.439 275 T N 0.748 115.177 114.554 -0.209 0.000 2.926 275 T HA 0.395 4.747 4.350 0.003 0.000 0.307 275 T C -0.693 173.853 174.700 -0.257 0.000 1.059 275 T CA -0.001 61.992 62.100 -0.177 0.000 1.122 275 T CB 0.389 69.189 68.868 -0.113 0.000 0.972 275 T HN 0.336 nan 8.240 nan 0.000 0.545 276 V N 2.920 122.717 119.914 -0.195 0.000 2.851 276 V HA 0.362 4.483 4.120 0.003 0.000 0.307 276 V C -0.013 176.048 176.094 -0.054 0.000 1.129 276 V CA -0.665 61.524 62.300 -0.186 0.000 0.932 276 V CB 2.162 33.831 31.823 -0.255 0.000 1.024 276 V HN 0.910 nan 8.190 nan 0.000 0.426 277 D N 1.793 122.190 120.400 -0.004 0.000 2.525 277 D HA 0.227 4.868 4.640 0.003 0.000 0.231 277 D C -0.059 176.289 176.300 0.081 0.000 1.216 277 D CA 0.198 54.217 54.000 0.032 0.000 0.813 277 D CB 0.637 41.449 40.800 0.019 0.000 1.108 277 D HN 0.393 nan 8.370 nan 0.000 0.524 278 K N 1.209 121.678 120.400 0.115 0.000 2.790 278 K HA 0.282 4.604 4.320 0.003 0.000 0.253 278 K C -0.840 175.906 176.600 0.244 0.000 1.082 278 K CA -0.415 55.973 56.287 0.170 0.000 1.067 278 K CB 1.449 34.034 32.500 0.143 0.000 1.284 278 K HN 0.169 nan 8.250 nan 0.000 0.529 279 I N 0.717 121.426 120.570 0.232 0.000 3.062 279 I HA 0.545 4.716 4.170 0.003 0.000 0.318 279 I C -0.942 175.263 176.117 0.147 0.000 1.026 279 I CA -1.039 60.384 61.300 0.205 0.000 1.096 279 I CB 1.510 39.565 38.000 0.091 0.000 1.348 279 I HN 0.168 nan 8.210 nan 0.000 0.543 280 V N 4.058 123.992 119.914 0.034 0.000 2.817 280 V HA 0.798 4.919 4.120 0.003 0.000 0.303 280 V C -0.744 175.373 176.094 0.038 0.000 1.151 280 V CA -0.320 62.071 62.300 0.152 0.000 0.929 280 V CB 1.319 33.276 31.823 0.224 0.000 1.030 280 V HN 0.956 nan 8.190 nan 0.000 0.427 281 A N 3.674 126.549 122.820 0.091 0.000 2.602 281 A HA 0.816 5.138 4.320 0.003 0.000 0.290 281 A C -1.130 176.318 177.584 -0.227 0.000 1.114 281 A CA -0.836 51.169 52.037 -0.053 0.000 0.683 281 A CB 1.918 20.828 19.000 -0.151 0.000 1.281 281 A HN 0.737 nan 8.150 nan 0.000 0.416 282 K N 1.867 121.976 120.400 -0.484 0.000 2.284 282 K HA 0.490 4.811 4.320 0.003 0.000 0.287 282 K C -0.399 175.900 176.600 -0.502 0.000 1.081 282 K CA -0.321 55.410 56.287 -0.928 0.000 0.910 282 K CB 0.021 32.045 32.500 -0.793 0.000 1.088 282 K HN 0.635 nan 8.250 nan 0.000 0.478 283 I N 1.456 121.778 120.570 -0.413 0.000 2.385 283 I HA 0.288 4.460 4.170 0.003 0.000 0.294 283 I C -0.195 175.799 176.117 -0.205 0.000 0.988 283 I CA -0.660 60.498 61.300 -0.236 0.000 1.265 283 I CB 1.554 39.497 38.000 -0.096 0.000 1.388 283 I HN 0.607 nan 8.210 nan 0.000 0.480 284 K N 6.038 126.321 120.400 -0.195 0.000 3.141 284 K HA 0.276 4.598 4.320 0.003 0.000 0.248 284 K C -0.160 176.473 176.600 0.055 0.000 1.282 284 K CA -0.787 55.452 56.287 -0.081 0.000 1.251 284 K CB 0.089 32.541 32.500 -0.080 0.000 1.533 284 K HN 0.711 nan 8.250 nan 0.000 0.409 285 I N 2.128 122.726 120.570 0.047 0.000 2.845 285 I HA -0.162 4.009 4.170 0.003 0.000 0.296 285 I C -0.012 176.242 176.117 0.228 0.000 1.216 285 I CA 0.989 62.370 61.300 0.135 0.000 1.438 285 I CB 0.605 38.686 38.000 0.134 0.000 1.342 285 I HN 0.440 nan 8.210 nan 0.000 0.577 286 S N 4.037 119.930 115.700 0.321 0.000 2.718 286 S HA 0.403 4.875 4.470 0.003 0.000 0.300 286 S C 0.449 175.259 174.600 0.350 0.000 1.117 286 S CA -0.344 58.081 58.200 0.374 0.000 1.002 286 S CB 1.527 64.991 63.200 0.440 0.000 1.092 286 S HN 0.712 nan 8.310 nan 0.000 0.542 287 D N 0.631 121.253 120.400 0.371 0.000 2.085 287 D HA -0.111 4.530 4.640 0.003 0.000 0.199 287 D C 1.682 177.808 176.300 -0.290 0.000 0.981 287 D CA 1.345 55.353 54.000 0.015 0.000 0.834 287 D CB -0.476 40.725 40.800 0.669 0.000 0.992 287 D HN 0.579 nan 8.370 nan 0.000 0.457 288 I N -0.654 119.910 120.570 -0.010 0.000 2.141 288 I HA -0.288 3.883 4.170 0.003 0.000 0.243 288 I C 0.526 176.638 176.117 -0.008 0.000 1.035 288 I CA 1.264 62.568 61.300 0.007 0.000 1.302 288 I CB -0.230 37.817 38.000 0.078 0.000 1.006 288 I HN 0.118 nan 8.210 nan 0.000 0.413 289 F N 3.239 123.132 119.950 -0.094 0.000 2.391 289 F HA 0.343 4.871 4.527 0.003 0.000 0.359 289 F C 0.399 176.072 175.800 -0.212 0.000 1.122 289 F CA -1.043 56.895 58.000 -0.102 0.000 1.120 289 F CB 0.148 39.126 39.000 -0.037 0.000 1.142 289 F HN -0.173 nan 8.300 nan 0.000 0.483 290 K N 6.365 126.203 120.400 -0.937 0.000 2.392 290 K HA -0.191 4.131 4.320 0.003 0.000 0.259 290 K C -0.887 175.112 176.600 -1.000 0.000 1.141 290 K CA 0.718 56.409 56.287 -0.994 0.000 1.208 290 K CB -0.279 31.813 32.500 -0.681 0.000 0.786 290 K HN 0.641 nan 8.250 nan 0.000 0.498 291 Y N 2.213 122.314 120.300 -0.330 0.000 2.783 291 Y HA -0.004 4.547 4.550 0.003 0.000 0.359 291 Y C 0.726 176.520 175.900 -0.177 0.000 1.220 291 Y CA -0.486 57.496 58.100 -0.198 0.000 1.649 291 Y CB -0.295 38.112 38.460 -0.089 0.000 1.273 291 Y HN 0.355 nan 8.280 nan 0.000 0.506 292 N N 4.460 123.109 118.700 -0.085 0.000 2.296 292 N HA 0.445 5.187 4.740 0.003 0.000 0.294 292 N C -1.746 173.781 175.510 0.028 0.000 1.033 292 N CA -0.675 52.353 53.050 -0.038 0.000 0.839 292 N CB 1.473 39.903 38.487 -0.095 0.000 1.395 292 N HN 0.676 nan 8.380 nan 0.000 0.479 293 L N 2.872 124.112 121.223 0.029 0.000 2.408 293 L HA 0.317 4.658 4.340 0.003 0.000 0.257 293 L C -0.066 176.815 176.870 0.018 0.000 1.053 293 L CA -0.589 54.268 54.840 0.029 0.000 0.922 293 L CB 1.270 43.343 42.059 0.024 0.000 1.261 293 L HN 0.328 nan 8.230 nan 0.000 0.458 294 T N 3.885 118.450 114.554 0.019 0.000 2.737 294 T HA 0.199 4.551 4.350 0.003 0.000 0.296 294 T C -2.215 172.487 174.700 0.002 0.000 0.922 294 T CA -1.006 61.101 62.100 0.011 0.000 1.079 294 T CB 0.588 69.465 68.868 0.014 0.000 0.892 294 T HN 0.293 nan 8.240 nan 0.000 0.514 295 P HA 0.016 nan 4.420 nan 0.000 0.261 295 P C 0.068 177.367 177.300 -0.000 0.000 1.203 295 P CA 0.033 63.137 63.100 0.007 0.000 0.767 295 P CB 0.309 32.019 31.700 0.016 0.000 0.785 296 K N 3.422 123.814 120.400 -0.013 0.000 4.215 296 K HA -0.117 4.205 4.320 0.003 0.000 0.318 296 K C -0.705 175.881 176.600 -0.023 0.000 1.077 296 K CA 0.652 56.928 56.287 -0.019 0.000 0.979 296 K CB -1.650 30.849 32.500 -0.001 0.000 1.497 296 K HN 0.695 nan 8.250 nan 0.000 0.436 297 M N 1.653 121.226 119.600 -0.045 0.000 2.072 297 M HA 0.351 4.833 4.480 0.003 0.000 0.331 297 M C 0.532 176.809 176.300 -0.039 0.000 1.004 297 M CA -0.770 54.510 55.300 -0.033 0.000 0.952 297 M CB 1.120 33.704 32.600 -0.027 0.000 1.511 297 M HN 0.189 nan 8.290 nan 0.000 0.422 298 K N 3.353 123.746 120.400 -0.012 0.000 2.402 298 K HA 0.440 4.761 4.320 0.003 0.000 0.285 298 K C -0.390 176.221 176.600 0.018 0.000 1.054 298 K CA -0.603 55.691 56.287 0.011 0.000 1.001 298 K CB 0.455 32.971 32.500 0.027 0.000 0.946 298 K HN 0.733 nan 8.250 nan 0.000 0.473 299 V N 0.134 120.081 119.914 0.055 0.000 3.105 299 V HA 0.506 4.627 4.120 0.003 0.000 0.311 299 V C -0.928 175.325 176.094 0.265 0.000 1.282 299 V CA -1.030 61.318 62.300 0.080 0.000 1.065 299 V CB 1.486 33.344 31.823 0.059 0.000 1.136 299 V HN 0.926 nan 8.190 nan 0.000 0.469 300 H N 0.048 119.154 119.070 0.059 0.000 2.524 300 H HA 0.762 5.320 4.556 0.003 0.000 0.353 300 H C -1.471 173.912 175.328 0.092 0.000 1.136 300 H CA -0.700 55.386 56.048 0.064 0.000 1.193 300 H CB 2.174 31.955 29.762 0.033 0.000 1.558 300 H HN 0.603 nan 8.280 nan 0.000 0.515 301 L N 2.854 124.185 121.223 0.181 0.000 2.410 301 L HA 0.288 4.629 4.340 0.003 0.000 0.270 301 L C -0.884 176.021 176.870 0.059 0.000 0.983 301 L CA -0.588 54.330 54.840 0.130 0.000 0.822 301 L CB 1.736 43.875 42.059 0.134 0.000 1.285 301 L HN 0.612 nan 8.230 nan 0.000 0.409 302 N N 4.243 122.975 118.700 0.053 0.000 2.678 302 N HA 0.244 4.985 4.740 0.003 0.000 0.231 302 N C -1.187 174.348 175.510 0.041 0.000 1.038 302 N CA -0.123 52.952 53.050 0.042 0.000 0.932 302 N CB 1.390 39.906 38.487 0.049 0.000 1.176 302 N HN 0.363 nan 8.380 nan 0.000 0.511 303 V N 1.482 121.410 119.914 0.024 0.000 2.353 303 V HA 0.272 4.393 4.120 0.003 0.000 0.264 303 V C 1.109 177.226 176.094 0.038 0.000 1.049 303 V CA -0.849 61.465 62.300 0.023 0.000 0.896 303 V CB 0.517 32.349 31.823 0.014 0.000 1.025 303 V HN 0.739 nan 8.190 nan 0.000 0.475 304 G N 6.795 115.627 108.800 0.053 0.000 2.819 304 G HA2 -0.185 3.777 3.960 0.003 0.000 0.339 304 G HA3 -0.185 3.777 3.960 0.003 0.000 0.339 304 G C 0.706 175.638 174.900 0.053 0.000 0.136 304 G CA 0.314 45.450 45.100 0.061 0.000 1.240 304 G HN 0.847 nan 8.290 nan 0.000 0.499 305 M N -0.341 119.294 119.600 0.058 0.000 2.841 305 M HA -0.213 4.269 4.480 0.003 0.000 0.166 305 M C 0.489 176.809 176.300 0.033 0.000 0.667 305 M CA 1.619 56.949 55.300 0.049 0.000 0.619 305 M CB -1.801 30.831 32.600 0.053 0.000 2.253 305 M HN 0.649 nan 8.290 nan 0.000 0.313 306 L N 0.242 121.481 121.223 0.027 0.000 2.401 306 L HA 0.601 4.942 4.340 0.003 0.000 0.266 306 L C -0.089 176.782 176.870 0.002 0.000 0.991 306 L CA -0.758 54.088 54.840 0.010 0.000 0.818 306 L CB 2.231 44.295 42.059 0.008 0.000 1.321 306 L HN 0.095 nan 8.230 nan 0.000 0.413 307 I N 2.692 123.251 120.570 -0.018 0.000 2.354 307 I HA 0.486 4.658 4.170 0.003 0.000 0.286 307 I C -0.211 175.855 176.117 -0.085 0.000 1.007 307 I CA -0.944 60.334 61.300 -0.036 0.000 1.167 307 I CB 1.490 39.467 38.000 -0.038 0.000 1.320 307 I HN 0.256 nan 8.210 nan 0.000 0.458 308 V N 3.779 123.653 119.914 -0.066 0.000 2.495 308 V HA 0.644 4.766 4.120 0.003 0.000 0.298 308 V C -2.791 173.251 176.094 -0.086 0.000 1.031 308 V CA -2.516 59.736 62.300 -0.079 0.000 0.871 308 V CB 1.536 33.349 31.823 -0.016 0.000 0.988 308 V HN 0.479 nan 8.190 nan 0.000 0.432 309 P HA 0.519 nan 4.420 nan 0.000 0.265 309 P C -0.252 177.094 177.300 0.077 0.000 1.222 309 P CA 0.604 63.665 63.100 -0.065 0.000 0.767 309 P CB 0.837 32.490 31.700 -0.079 0.000 0.801 310 A N 3.117 126.033 122.820 0.162 0.000 2.567 310 A HA 0.771 5.093 4.320 0.003 0.000 0.289 310 A C -1.022 176.641 177.584 0.131 0.000 1.177 310 A CA -0.629 51.508 52.037 0.167 0.000 0.694 310 A CB 1.403 20.561 19.000 0.263 0.000 1.292 310 A HN 0.313 nan 8.150 nan 0.000 0.425 311 V N -2.112 117.859 119.914 0.095 0.000 2.443 311 V HA 0.848 4.970 4.120 0.003 0.000 0.293 311 V C 0.101 176.143 176.094 -0.087 0.000 1.021 311 V CA -0.108 62.200 62.300 0.014 0.000 0.848 311 V CB 0.328 32.169 31.823 0.030 0.000 0.998 311 V HN 1.824 nan 8.190 nan 0.000 0.424 312 A N 4.432 127.112 122.820 -0.233 0.000 2.263 312 A HA 1.051 5.372 4.320 0.003 0.000 0.318 312 A C -0.044 177.403 177.584 -0.229 0.000 1.111 312 A CA -0.266 51.491 52.037 -0.466 0.000 0.901 312 A CB 1.902 20.384 19.000 -0.863 0.000 1.280 312 A HN 2.285 nan 8.150 nan 0.000 0.503 313 V N -2.650 117.137 119.914 -0.211 0.000 2.766 313 V HA 0.489 4.610 4.120 0.003 0.000 0.286 313 V C -3.151 172.930 176.094 -0.020 0.000 1.237 313 V CA -1.270 60.998 62.300 -0.054 0.000 0.934 313 V CB 1.135 32.982 31.823 0.039 0.000 1.068 313 V HN 0.814 nan 8.190 nan 0.000 0.451 314 P HA 0.716 nan 4.420 nan 0.000 0.276 314 P C -1.020 176.317 177.300 0.061 0.000 1.252 314 P CA 0.052 63.097 63.100 -0.091 0.000 0.802 314 P CB 1.545 33.204 31.700 -0.067 0.000 1.035 315 F N -2.337 117.663 119.950 0.084 0.000 2.877 315 F HA 0.782 5.310 4.527 0.003 0.000 0.319 315 F C -1.447 174.395 175.800 0.069 0.000 1.174 315 F CA -1.256 56.777 58.000 0.055 0.000 0.903 315 F CB 1.171 40.189 39.000 0.030 0.000 1.357 315 F HN 0.245 nan 8.300 nan 0.000 0.472 316 K N 0.811 121.510 120.400 0.498 0.000 2.556 316 K HA 0.378 4.699 4.320 0.003 0.000 0.274 316 K C -1.677 175.024 176.600 0.169 0.000 0.966 316 K CA -1.138 55.331 56.287 0.304 0.000 0.865 316 K CB 2.409 35.007 32.500 0.163 0.000 1.444 316 K HN 0.830 nan 8.250 nan 0.000 0.433 317 K N 1.895 122.340 120.400 0.075 0.000 2.118 317 K HA 0.381 4.703 4.320 0.003 0.000 0.267 317 K C -1.367 175.252 176.600 0.032 0.000 0.991 317 K CA -0.294 55.995 56.287 0.004 0.000 0.916 317 K CB 1.473 33.947 32.500 -0.044 0.000 1.041 317 K HN 0.304 nan 8.250 nan 0.000 0.455 318 V N 3.293 123.228 119.914 0.035 0.000 2.498 318 V HA 0.126 4.247 4.120 0.003 0.000 0.283 318 V C -0.468 175.682 176.094 0.094 0.000 1.015 318 V CA -0.815 61.526 62.300 0.069 0.000 0.867 318 V CB 1.597 33.470 31.823 0.083 0.000 1.025 318 V HN 0.845 nan 8.190 nan 0.000 0.441 319 T N 5.619 120.216 114.554 0.071 0.000 4.219 319 T HA 0.190 4.542 4.350 0.003 0.000 0.263 319 T C -0.294 174.464 174.700 0.097 0.000 1.217 319 T CA 0.230 62.361 62.100 0.051 0.000 1.145 319 T CB -0.927 67.955 68.868 0.024 0.000 1.298 319 T HN 0.499 nan 8.240 nan 0.000 0.999 320 F N 1.808 121.751 119.950 -0.012 0.000 2.385 320 F HA 0.604 5.133 4.527 0.002 0.000 0.360 320 F C 1.004 176.798 175.800 -0.011 0.000 1.122 320 F CA -0.699 57.296 58.000 -0.010 0.000 1.090 320 F CB 0.297 39.291 39.000 -0.009 0.000 1.150 320 F HN 0.483 nan 8.300 nan 0.000 0.472 321 G N 5.711 114.319 108.800 -0.320 0.000 5.186 321 G HA2 -0.391 3.570 3.960 0.003 0.000 0.291 321 G HA3 -0.391 3.570 3.960 0.003 0.000 0.291 321 G C 0.724 175.421 174.900 -0.338 0.000 1.394 321 G CA 1.062 45.909 45.100 -0.422 0.000 1.121 321 G HN 0.738 nan 8.290 nan 0.000 0.802 322 K N -0.001 120.130 120.400 -0.449 0.000 2.720 322 K HA 0.570 4.891 4.320 0.003 0.000 0.281 322 K C 0.443 176.937 176.600 -0.176 0.000 1.019 322 K CA -0.102 56.030 56.287 -0.259 0.000 1.088 322 K CB -0.035 32.313 32.500 -0.254 0.000 1.449 322 K HN 0.230 nan 8.250 nan 0.000 0.542 323 T N 2.611 117.093 114.554 -0.119 0.000 2.930 323 T HA -0.024 4.327 4.350 0.003 0.000 0.306 323 T C -0.145 174.518 174.700 -0.062 0.000 1.045 323 T CA -0.228 61.826 62.100 -0.076 0.000 1.134 323 T CB 0.197 69.029 68.868 -0.060 0.000 0.961 323 T HN 0.446 nan 8.240 nan 0.000 0.545 324 E N 2.835 123.014 120.200 -0.036 0.000 2.534 324 E HA 0.015 4.366 4.350 0.003 0.000 0.264 324 E C -0.003 176.582 176.600 -0.024 0.000 0.981 324 E CA 0.131 56.525 56.400 -0.011 0.000 0.948 324 E CB 0.960 30.653 29.700 -0.012 0.000 0.934 324 E HN 0.599 nan 8.360 nan 0.000 0.459 325 E N 1.637 121.838 120.200 0.001 0.000 2.469 325 E HA 0.295 4.646 4.350 0.003 0.000 0.246 325 E C -0.767 175.793 176.600 -0.067 0.000 0.969 325 E CA -0.944 55.438 56.400 -0.029 0.000 0.881 325 E CB 1.250 30.963 29.700 0.022 0.000 1.320 325 E HN 0.480 nan 8.360 nan 0.000 0.421 326 N N 0.987 119.616 118.700 -0.119 0.000 2.410 326 N HA 0.337 5.079 4.740 0.003 0.000 0.287 326 N C -1.092 174.357 175.510 -0.101 0.000 1.044 326 N CA -0.393 52.548 53.050 -0.182 0.000 0.881 326 N CB 1.381 39.556 38.487 -0.520 0.000 1.405 326 N HN 0.273 nan 8.380 nan 0.000 0.490 327 I N -0.935 119.642 120.570 0.011 0.000 2.785 327 I HA 0.469 4.641 4.170 0.003 0.000 0.302 327 I C 0.447 176.637 176.117 0.122 0.000 1.069 327 I CA -1.034 60.294 61.300 0.046 0.000 1.045 327 I CB 0.896 38.914 38.000 0.029 0.000 1.236 327 I HN 0.279 nan 8.210 nan 0.000 0.429 328 I N 4.299 124.928 120.570 0.098 0.000 3.289 328 I HA -0.120 4.052 4.170 0.003 0.000 0.295 328 I C 0.536 176.705 176.117 0.087 0.000 1.170 328 I CA 0.291 61.655 61.300 0.107 0.000 1.643 328 I CB -0.902 37.136 38.000 0.063 0.000 1.567 328 I HN 0.541 nan 8.210 nan 0.000 0.760 329 L N 6.937 128.226 121.223 0.110 0.000 2.546 329 L HA -0.004 4.338 4.340 0.003 0.000 0.272 329 L C 1.446 178.342 176.870 0.043 0.000 1.327 329 L CA 0.586 55.468 54.840 0.071 0.000 1.199 329 L CB -0.716 41.387 42.059 0.074 0.000 1.401 329 L HN 0.387 nan 8.230 nan 0.000 0.440 330 N N 1.238 119.958 118.700 0.034 0.000 2.459 330 N HA -0.102 4.639 4.740 0.003 0.000 0.181 330 N C -0.021 175.499 175.510 0.018 0.000 1.046 330 N CA 0.210 53.274 53.050 0.023 0.000 0.904 330 N CB 0.160 38.658 38.487 0.019 0.000 0.964 330 N HN 0.631 nan 8.380 nan 0.000 0.444 331 E N -0.054 120.156 120.200 0.017 0.000 2.480 331 E HA 0.053 4.405 4.350 0.003 0.000 0.258 331 E C -0.592 176.016 176.600 0.014 0.000 0.984 331 E CA 0.124 56.531 56.400 0.012 0.000 0.930 331 E CB 1.035 30.740 29.700 0.007 0.000 0.936 331 E HN -0.117 nan 8.360 nan 0.000 0.466 332 V N 5.736 125.659 119.914 0.015 0.000 2.370 332 V HA 0.232 4.353 4.120 0.003 0.000 0.279 332 V C 0.597 176.710 176.094 0.032 0.000 1.029 332 V CA -0.448 61.868 62.300 0.027 0.000 0.870 332 V CB 0.179 32.014 31.823 0.019 0.000 0.984 332 V HN 0.757 nan 8.190 nan 0.000 0.451 333 I N 3.277 123.874 120.570 0.046 0.000 5.852 333 I HA -0.256 3.915 4.170 0.003 0.000 0.126 333 I C 1.195 177.279 176.117 -0.056 0.000 1.818 333 I CA 0.495 61.798 61.300 0.005 0.000 2.038 333 I CB -1.700 36.343 38.000 0.070 0.000 3.400 333 I HN 0.655 nan 8.210 nan 0.000 0.169 334 S N -0.126 115.539 115.700 -0.058 0.000 2.475 334 S HA 0.490 4.962 4.470 0.003 0.000 0.224 334 S C 0.933 175.490 174.600 -0.072 0.000 1.042 334 S CA 0.757 58.927 58.200 -0.050 0.000 0.935 334 S CB 1.082 64.269 63.200 -0.022 0.000 0.801 334 S HN 0.940 nan 8.310 nan 0.000 0.509 335 G N 0.826 109.563 108.800 -0.105 0.000 2.367 335 G HA2 0.191 4.153 3.960 0.003 0.000 0.272 335 G HA3 0.191 4.153 3.960 0.003 0.000 0.272 335 G C -1.179 173.654 174.900 -0.111 0.000 1.271 335 G CA -0.516 44.519 45.100 -0.108 0.000 0.893 335 G HN 0.122 nan 8.290 nan 0.000 0.485 336 N N 0.588 119.242 118.700 -0.076 0.000 3.040 336 N HA 0.412 5.153 4.740 0.003 0.000 0.339 336 N C 0.483 175.977 175.510 -0.026 0.000 1.387 336 N CA 0.586 53.597 53.050 -0.064 0.000 0.745 336 N CB 0.909 39.355 38.487 -0.069 0.000 1.237 336 N HN 1.049 nan 8.380 nan 0.000 0.565 342 F N 0.601 120.625 119.950 0.124 0.000 2.613 342 F HA 0.826 5.354 4.527 0.002 0.000 0.342 342 F C 0.369 176.226 175.800 0.095 0.000 1.066 342 F CA -0.811 57.248 58.000 0.099 0.000 1.002 342 F CB 1.629 40.681 39.000 0.087 0.000 1.319 342 F HN 0.486 nan 8.300 nan 0.000 0.495 343 E N 2.344 122.716 120.200 0.287 0.000 2.294 343 E HA 0.392 4.743 4.350 0.003 0.000 0.272 343 E C -1.548 175.150 176.600 0.164 0.000 0.896 343 E CA -0.343 56.164 56.400 0.178 0.000 0.802 343 E CB 2.355 32.126 29.700 0.118 0.000 1.267 343 E HN 0.457 nan 8.360 nan 0.000 0.406 344 L N 0.912 122.216 121.223 0.136 0.000 2.331 344 L HA 0.450 4.792 4.340 0.003 0.000 0.275 344 L C 1.128 178.035 176.870 0.062 0.000 1.022 344 L CA -0.766 54.137 54.840 0.104 0.000 0.812 344 L CB 1.248 43.361 42.059 0.090 0.000 1.257 344 L HN 0.432 nan 8.230 nan 0.000 0.435 345 E N 0.769 120.997 120.200 0.046 0.000 2.526 345 E HA 0.035 4.387 4.350 0.003 0.000 0.198 345 E C -0.637 175.968 176.600 0.009 0.000 1.091 345 E CA 0.422 56.837 56.400 0.025 0.000 0.880 345 E CB 0.221 29.931 29.700 0.016 0.000 0.873 345 E HN 0.527 nan 8.360 nan 0.000 0.527 346 E N 0.363 120.569 120.200 0.010 0.000 2.472 346 E HA 0.067 4.419 4.350 0.003 0.000 0.290 346 E C -1.247 175.352 176.600 -0.002 0.000 1.059 346 E CA -0.712 55.686 56.400 -0.003 0.000 0.861 346 E CB 1.093 30.783 29.700 -0.016 0.000 1.213 346 E HN -0.123 nan 8.360 nan 0.000 0.425 347 K N 1.011 121.405 120.400 -0.010 0.000 2.485 347 K HA 0.229 4.551 4.320 0.003 0.000 0.277 347 K C -0.250 176.337 176.600 -0.023 0.000 0.990 347 K CA -0.011 56.263 56.287 -0.022 0.000 0.994 347 K CB 0.468 32.950 32.500 -0.030 0.000 0.906 347 K HN 0.228 nan 8.250 nan 0.000 0.488 348 V N 4.158 124.052 119.914 -0.034 0.000 2.568 348 V HA 0.099 4.220 4.120 0.003 0.000 0.276 348 V C 0.127 176.198 176.094 -0.038 0.000 1.002 348 V CA -0.806 61.480 62.300 -0.023 0.000 0.879 348 V CB 1.167 32.988 31.823 -0.004 0.000 1.040 348 V HN 0.629 nan 8.190 nan 0.000 0.457 349 L N 4.235 125.435 121.223 -0.038 0.000 2.848 349 L HA 0.131 4.472 4.340 0.003 0.000 0.286 349 L C 0.658 177.520 176.870 -0.012 0.000 1.150 349 L CA 1.033 55.846 54.840 -0.045 0.000 0.958 349 L CB -0.147 41.901 42.059 -0.018 0.000 1.322 349 L HN 0.835 nan 8.230 nan 0.000 0.469 350 A N 4.557 127.357 122.820 -0.033 0.000 2.594 350 A HA 0.614 4.935 4.320 0.003 0.000 0.295 350 A C -0.972 176.739 177.584 0.212 0.000 1.071 350 A CA -0.676 51.426 52.037 0.108 0.000 0.685 350 A CB 1.894 21.021 19.000 0.212 0.000 1.285 350 A HN 0.655 nan 8.150 nan 0.000 0.405 351 E N 1.036 121.407 120.200 0.285 0.000 2.187 351 E HA 0.521 4.872 4.350 0.003 0.000 0.268 351 E C -0.199 176.559 176.600 0.262 0.000 0.896 351 E CA -0.792 55.783 56.400 0.291 0.000 0.766 351 E CB 1.683 31.488 29.700 0.175 0.000 1.142 351 E HN 0.910 nan 8.360 nan 0.000 0.408 352 V N 1.716 121.776 119.914 0.243 0.000 2.720 352 V HA 0.336 4.458 4.120 0.003 0.000 0.307 352 V C 0.755 176.831 176.094 -0.030 0.000 1.071 352 V CA 0.467 62.706 62.300 -0.101 0.000 1.199 352 V CB 0.137 31.909 31.823 -0.085 0.000 0.900 352 V HN 0.944 nan 8.190 nan 0.000 0.494 353 G N 2.140 110.893 108.800 -0.079 0.000 2.470 353 G HA2 -0.123 3.839 3.960 0.003 0.000 0.286 353 G HA3 -0.123 3.839 3.960 0.003 0.000 0.286 353 G C -0.524 174.367 174.900 -0.016 0.000 1.115 353 G CA 0.190 45.268 45.100 -0.037 0.000 1.122 353 G HN 1.175 nan 8.290 nan 0.000 0.522 354 D N -0.824 119.552 120.400 -0.040 0.000 2.570 354 D HA 0.523 5.164 4.640 0.003 0.000 0.244 354 D C 0.153 176.416 176.300 -0.062 0.000 1.178 354 D CA -0.769 53.214 54.000 -0.028 0.000 0.881 354 D CB 1.324 42.135 40.800 0.017 0.000 1.453 354 D HN 0.237 nan 8.370 nan 0.000 0.447 355 R N 0.939 121.380 120.500 -0.099 0.000 2.204 355 R HA 0.486 4.828 4.340 0.003 0.000 0.341 355 R C -0.958 175.307 176.300 -0.059 0.000 1.035 355 R CA -0.451 55.563 56.100 -0.143 0.000 0.887 355 R CB 0.816 30.829 30.300 -0.479 0.000 1.114 355 R HN 0.052 nan 8.270 nan 0.000 0.473 356 V N 5.907 125.837 119.914 0.026 0.000 2.378 356 V HA 0.226 4.347 4.120 0.003 0.000 0.288 356 V C -0.500 175.669 176.094 0.125 0.000 1.016 356 V CA -0.898 61.431 62.300 0.047 0.000 0.840 356 V CB 1.483 33.273 31.823 -0.055 0.000 0.994 356 V HN 0.517 nan 8.190 nan 0.000 0.431 357 L N 7.056 128.388 121.223 0.181 0.000 2.371 357 L HA 0.627 4.969 4.340 0.003 0.000 0.272 357 L C -0.396 176.523 176.870 0.082 0.000 1.124 357 L CA 0.457 55.386 54.840 0.149 0.000 0.816 357 L CB 1.010 43.136 42.059 0.111 0.000 1.129 357 L HN 0.526 nan 8.230 nan 0.000 0.448 358 I N 3.565 124.173 120.570 0.065 0.000 2.493 358 I HA 0.565 4.737 4.170 0.003 0.000 0.298 358 I C 0.406 176.531 176.117 0.015 0.000 0.998 358 I CA -0.154 61.198 61.300 0.088 0.000 1.137 358 I CB 1.873 39.957 38.000 0.140 0.000 1.310 358 I HN 0.611 nan 8.210 nan 0.000 0.445 359 T N 3.700 118.276 114.554 0.037 0.000 2.768 359 T HA 0.651 5.002 4.350 0.003 0.000 0.268 359 T C -0.170 174.499 174.700 -0.053 0.000 0.969 359 T CA -0.837 61.248 62.100 -0.025 0.000 1.008 359 T CB 1.484 70.372 68.868 0.033 0.000 1.371 359 T HN 0.450 nan 8.240 nan 0.000 0.587 360 R N -0.542 119.891 120.500 -0.112 0.000 2.869 360 R HA 0.562 4.903 4.340 0.003 0.000 0.263 360 R C -1.248 174.936 176.300 -0.193 0.000 1.066 360 R CA -0.846 55.176 56.100 -0.129 0.000 0.960 360 R CB 1.297 31.510 30.300 -0.145 0.000 1.221 360 R HN 0.353 nan 8.270 nan 0.000 0.474 361 L N 2.369 123.489 121.223 -0.171 0.000 2.494 361 L HA 0.375 4.717 4.340 0.003 0.000 0.251 361 L C -0.837 175.970 176.870 -0.106 0.000 1.119 361 L CA -0.026 54.693 54.840 -0.202 0.000 1.026 361 L CB 0.185 42.134 42.059 -0.183 0.000 1.370 361 L HN 0.483 nan 8.230 nan 0.000 0.426 362 D N 0.931 121.277 120.400 -0.090 0.000 2.895 362 D HA 0.366 5.007 4.640 0.003 0.000 0.320 362 D C -0.764 175.516 176.300 -0.034 0.000 1.249 362 D CA -0.561 53.414 54.000 -0.043 0.000 0.997 362 D CB 2.170 42.959 40.800 -0.019 0.000 1.430 362 D HN 0.045 nan 8.370 nan 0.000 0.558 363 L N 2.979 124.194 121.223 -0.013 0.000 2.261 363 L HA 0.194 4.536 4.340 0.003 0.000 0.289 363 L C -1.266 175.605 176.870 0.002 0.000 1.059 363 L CA -1.635 53.203 54.840 -0.004 0.000 0.816 363 L CB 1.634 43.694 42.059 0.002 0.000 1.191 363 L HN 0.110 nan 8.230 nan 0.000 0.431 364 P HA -0.068 nan 4.420 nan 0.000 0.218 364 P C -1.616 175.695 177.300 0.020 0.000 1.148 364 P CA 0.903 64.014 63.100 0.019 0.000 0.822 364 P CB -0.737 30.987 31.700 0.040 0.000 0.784 365 P HA -0.227 nan 4.420 nan 0.000 0.202 365 P C 1.761 179.070 177.300 0.014 0.000 1.149 365 P CA 2.405 65.512 63.100 0.013 0.000 0.931 365 P CB -1.125 30.580 31.700 0.010 0.000 0.762 366 T N -1.622 112.939 114.554 0.013 0.000 2.529 366 T HA -0.111 4.240 4.350 0.003 0.000 0.261 366 T C 1.101 175.815 174.700 0.023 0.000 1.110 366 T CA 1.801 63.909 62.100 0.014 0.000 1.192 366 T CB -2.002 66.874 68.868 0.013 0.000 0.864 366 T HN 0.179 nan 8.240 nan 0.000 0.407 367 T N 2.318 116.889 114.554 0.028 0.000 2.828 367 T HA 0.499 4.851 4.350 0.003 0.000 0.290 367 T C 0.104 174.824 174.700 0.033 0.000 1.019 367 T CA -0.733 61.393 62.100 0.043 0.000 1.031 367 T CB 0.528 69.427 68.868 0.052 0.000 1.001 367 T HN 0.263 nan 8.240 nan 0.000 0.531 368 L N 2.499 123.746 121.223 0.040 0.000 2.260 368 L HA 0.322 4.663 4.340 0.003 0.000 0.289 368 L C 1.860 178.668 176.870 -0.103 0.000 1.057 368 L CA -0.480 54.359 54.840 -0.001 0.000 0.811 368 L CB 1.058 43.128 42.059 0.019 0.000 1.184 368 L HN 0.775 nan 8.230 nan 0.000 0.429 369 R N 4.154 124.605 120.500 -0.082 0.000 2.276 369 R HA 0.055 4.397 4.340 0.003 0.000 0.203 369 R C 0.762 176.925 176.300 -0.228 0.000 1.017 369 R CA 0.258 56.274 56.100 -0.139 0.000 1.010 369 R CB -0.352 29.911 30.300 -0.062 0.000 0.900 369 R HN 0.591 nan 8.270 nan 0.000 0.469 373 H N -0.242 118.665 119.070 -0.272 0.000 2.552 373 H HA 0.629 5.186 4.556 0.002 0.000 0.311 373 H C 0.420 175.719 175.328 -0.048 0.000 1.071 373 H CA -0.233 55.681 56.048 -0.223 0.000 1.307 373 H CB 1.098 30.656 29.762 -0.340 0.000 1.416 373 H HN 0.721 nan 8.280 nan 0.000 0.464 374 G N 3.816 112.730 108.800 0.189 0.000 2.509 374 G HA2 0.445 4.407 3.960 0.003 0.000 0.328 374 G HA3 0.445 4.407 3.960 0.003 0.000 0.328 374 G C -1.378 173.449 174.900 -0.122 0.000 1.194 374 G CA -0.669 44.397 45.100 -0.056 0.000 0.967 374 G HN 0.516 nan 8.290 nan 0.000 0.488 375 L N 1.693 122.805 121.223 -0.187 0.000 2.563 375 L HA 0.374 4.716 4.340 0.003 0.000 0.259 375 L C 0.243 177.018 176.870 -0.158 0.000 1.034 375 L CA -0.628 54.115 54.840 -0.161 0.000 0.899 375 L CB 0.450 42.388 42.059 -0.203 0.000 1.159 375 L HN 0.532 nan 8.230 nan 0.000 0.456 376 I N 2.412 122.892 120.570 -0.150 0.000 3.087 376 I HA -0.253 3.919 4.170 0.003 0.000 0.318 376 I C 1.100 177.104 176.117 -0.189 0.000 1.209 376 I CA 0.707 61.883 61.300 -0.207 0.000 1.460 376 I CB 0.506 38.359 38.000 -0.245 0.000 1.306 376 I HN 0.659 nan 8.210 nan 0.000 0.560 377 E N 4.988 125.068 120.200 -0.201 0.000 2.645 377 E HA 0.186 4.537 4.350 0.003 0.000 0.198 377 E C -0.254 176.226 176.600 -0.200 0.000 1.091 377 E CA 0.430 56.769 56.400 -0.101 0.000 1.096 377 E CB 0.367 30.119 29.700 0.087 0.000 2.013 377 E HN 0.667 nan 8.360 nan 0.000 0.537 378 E N -1.170 118.918 120.200 -0.187 0.000 2.334 378 E HA 0.426 4.778 4.350 0.003 0.000 0.256 378 E C -0.900 175.513 176.600 -0.311 0.000 0.958 378 E CA -0.767 55.523 56.400 -0.183 0.000 0.821 378 E CB 1.071 30.761 29.700 -0.017 0.000 1.269 378 E HN 0.056 nan 8.360 nan 0.000 0.413 379 F N 1.179 121.154 119.950 0.043 0.000 2.739 379 F HA 0.212 4.740 4.527 0.003 0.000 0.345 379 F C -0.325 175.500 175.800 0.042 0.000 1.373 379 F CA -0.705 57.316 58.000 0.036 0.000 1.160 379 F CB 0.616 39.625 39.000 0.015 0.000 1.137 379 F HN 0.123 nan 8.300 nan 0.000 0.524 380 K N 1.167 121.677 120.400 0.183 0.000 2.182 380 K HA 0.597 4.919 4.320 0.003 0.000 0.262 380 K C -3.059 173.622 176.600 0.135 0.000 0.957 380 K CA -1.719 54.647 56.287 0.132 0.000 0.842 380 K CB 2.116 34.664 32.500 0.081 0.000 1.099 380 K HN -0.038 nan 8.250 nan 0.000 0.438 381 P HA 0.051 nan 4.420 nan 0.000 0.288 381 P C 0.489 177.849 177.300 0.101 0.000 1.291 381 P CA -0.450 62.719 63.100 0.115 0.000 0.766 381 P CB 0.401 32.153 31.700 0.086 0.000 1.242 382 I N -4.221 116.407 120.570 0.098 0.000 3.156 382 I HA 0.198 4.370 4.170 0.003 0.000 0.306 382 I C 0.510 176.649 176.117 0.037 0.000 1.048 382 I CA -0.861 60.485 61.300 0.077 0.000 1.207 382 I CB -0.084 37.966 38.000 0.083 0.000 1.456 382 I HN 0.430 nan 8.210 nan 0.000 0.616 383 K N 0.319 120.726 120.400 0.013 0.000 3.281 383 K HA -0.202 4.120 4.320 0.003 0.000 0.295 383 K C -0.533 176.058 176.600 -0.014 0.000 1.233 383 K CA 1.319 57.604 56.287 -0.003 0.000 0.866 383 K CB -1.643 30.863 32.500 0.010 0.000 1.265 383 K HN 0.820 nan 8.250 nan 0.000 0.482 384 D N -0.346 120.039 120.400 -0.025 0.000 2.525 384 D HA 0.199 4.841 4.640 0.003 0.000 0.231 384 D C 0.706 176.966 176.300 -0.067 0.000 1.216 384 D CA -0.111 53.871 54.000 -0.029 0.000 0.813 384 D CB 0.528 41.325 40.800 -0.005 0.000 1.108 384 D HN 0.124 nan 8.370 nan 0.000 0.524 385 L N 0.303 121.457 121.223 -0.115 0.000 2.769 385 L HA 0.247 4.589 4.340 0.003 0.000 0.240 385 L C -0.223 176.529 176.870 -0.197 0.000 1.163 385 L CA -0.194 54.521 54.840 -0.209 0.000 0.962 385 L CB 0.038 41.860 42.059 -0.394 0.000 1.258 385 L HN -0.056 nan 8.230 nan 0.000 0.513 386 N N 1.235 119.864 118.700 -0.118 0.000 2.642 386 N HA -0.201 4.541 4.740 0.003 0.000 0.269 386 N C 0.871 176.319 175.510 -0.103 0.000 1.073 386 N CA 0.345 53.344 53.050 -0.085 0.000 0.748 386 N CB -0.445 38.001 38.487 -0.068 0.000 0.894 386 N HN 0.200 nan 8.380 nan 0.000 0.548 387 I N 0.628 121.141 120.570 -0.096 0.000 2.206 387 I HA -0.186 3.985 4.170 0.003 0.000 0.239 387 I C 1.262 177.362 176.117 -0.028 0.000 1.078 387 I CA 1.295 62.548 61.300 -0.079 0.000 1.367 387 I CB -0.749 37.227 38.000 -0.040 0.000 1.078 387 I HN 0.478 nan 8.210 nan 0.000 0.413 388 K N 1.873 122.264 120.400 -0.015 0.000 3.985 388 K HA -0.179 4.143 4.320 0.003 0.000 0.274 388 K C -0.095 176.505 176.600 0.001 0.000 0.799 388 K CA 1.007 57.292 56.287 -0.004 0.000 0.661 388 K CB -2.151 30.346 32.500 -0.005 0.000 1.778 388 K HN 0.488 nan 8.250 nan 0.000 0.429 389 K N 0.000 120.405 120.400 0.009 0.000 2.780 389 K HA 0.000 4.322 4.320 0.003 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543