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 1yq7_1_A DATA FIRST_RESID 27 DATA SEQUENCE EKQDFVQHFS QIVRVLTEDE XXXPEIGDAI ARLKEVLEYN AIGGKYNRGL DATA SEQUENCE TVVVAFRELV EPRKQDADSL QRAWTVGWCV ELLQAFFLVA DDIMDSSLTR DATA SEQUENCE RGQICWYQKP GVGLDAINDA NLLEACIYRL LKLYCREQPY YLNLIELFLQ DATA SEQUENCE SSYQTEIGQT LDLLTAPQGN VDLVRFTEKR YKSIVKYKTA FYSFYLPIAA DATA SEQUENCE AMYMAGIDGE KEHANAKKIL LEMGEFFQIQ DDYLDLFGDP SVTGKIGTDI DATA SEQUENCE QDNKCSWLVV QCLQRATPEQ YQILKENYGQ KEAEKVARVK ALYEELDLPA DATA SEQUENCE VFLQYEEDSY SHIMALIEQY AAPLPPAVFL GLARKIY 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.688 176.600 0.147 0.000 1.382 27 E CA 0.000 56.480 56.400 0.134 0.000 0.976 27 E CB 0.000 29.763 29.700 0.105 0.000 0.812 28 K N 1.136 121.599 120.400 0.105 0.000 2.280 28 K HA -0.030 4.303 4.320 0.021 0.000 0.202 28 K C 2.218 178.874 176.600 0.093 0.000 1.047 28 K CA 2.414 58.771 56.287 0.117 0.000 0.942 28 K CB -1.411 31.168 32.500 0.132 0.000 0.739 28 K HN 0.434 nan 8.250 nan 0.000 0.457 29 Q N 1.701 121.544 119.800 0.070 0.000 2.083 29 Q HA -0.146 4.207 4.340 0.021 0.000 0.198 29 Q C 1.993 177.986 176.000 -0.013 0.000 0.969 29 Q CA 1.624 57.446 55.803 0.031 0.000 0.838 29 Q CB -0.455 28.303 28.738 0.034 0.000 0.900 29 Q HN 0.863 nan 8.270 nan 0.000 0.436 30 D N -1.022 119.368 120.400 -0.017 0.000 2.234 30 D HA -0.037 4.616 4.640 0.021 0.000 0.205 30 D C 1.645 177.706 176.300 -0.398 0.000 0.962 30 D CA 0.748 54.645 54.000 -0.172 0.000 0.855 30 D CB -0.207 40.529 40.800 -0.107 0.000 0.951 30 D HN 0.482 nan 8.370 nan 0.000 0.500 31 F N 2.011 121.754 119.950 -0.346 0.000 2.128 31 F HA -0.133 4.405 4.527 0.019 0.000 0.295 31 F C 2.196 177.965 175.800 -0.052 0.000 1.100 31 F CA 0.807 58.641 58.000 -0.277 0.000 1.260 31 F CB -0.222 38.703 39.000 -0.124 0.000 1.009 31 F HN -0.269 nan 8.300 nan 0.000 0.476 32 V N 0.273 120.118 119.914 -0.114 0.000 2.515 32 V HA -0.272 3.861 4.120 0.021 0.000 0.250 32 V C 2.194 178.264 176.094 -0.040 0.000 1.058 32 V CA 1.935 64.154 62.300 -0.135 0.000 1.064 32 V CB -0.683 31.010 31.823 -0.217 0.000 0.675 32 V HN 0.390 nan 8.190 nan 0.000 0.461 33 Q N -0.886 118.866 119.800 -0.081 0.000 2.297 33 Q HA -0.203 4.149 4.340 0.021 0.000 0.204 33 Q C 2.088 178.015 176.000 -0.121 0.000 0.962 33 Q CA 1.353 57.103 55.803 -0.087 0.000 0.879 33 Q CB -0.138 28.541 28.738 -0.098 0.000 0.947 33 Q HN 0.777 nan 8.270 nan 0.000 0.462 34 H N -0.518 118.402 119.070 -0.250 0.000 2.495 34 H HA -0.090 4.478 4.556 0.020 0.000 0.287 34 H C 1.457 176.614 175.328 -0.285 0.000 1.033 34 H CA 0.725 56.603 56.048 -0.284 0.000 1.307 34 H CB -0.000 29.515 29.762 -0.412 0.000 1.401 34 H HN 0.217 nan 8.280 nan 0.000 0.555 35 F N 0.689 120.378 119.950 -0.434 0.000 2.202 35 F HA -0.218 4.322 4.527 0.021 0.000 0.301 35 F C 2.605 178.056 175.800 -0.581 0.000 1.082 35 F CA 1.435 58.927 58.000 -0.847 0.000 1.313 35 F CB -0.487 37.984 39.000 -0.881 0.000 1.024 35 F HN 0.282 nan 8.300 nan 0.000 0.495 36 S N -0.894 114.583 115.700 -0.372 0.000 2.402 36 S HA -0.224 4.258 4.470 0.021 0.000 0.229 36 S C 2.044 176.380 174.600 -0.440 0.000 1.021 36 S CA 1.347 59.328 58.200 -0.364 0.000 0.974 36 S CB -0.727 62.362 63.200 -0.183 0.000 0.800 36 S HN 0.511 nan 8.310 nan 0.000 0.484 37 Q N 1.307 120.813 119.800 -0.490 0.000 2.123 37 Q HA 0.067 4.419 4.340 0.021 0.000 0.199 37 Q C 2.215 177.956 176.000 -0.432 0.000 0.966 37 Q CA 1.230 56.767 55.803 -0.444 0.000 0.845 37 Q CB -0.908 27.504 28.738 -0.544 0.000 0.907 37 Q HN 0.985 nan 8.270 nan 0.000 0.439 38 I N -2.176 118.038 120.570 -0.592 0.000 2.546 38 I HA -0.027 4.156 4.170 0.021 0.000 0.255 38 I C 1.977 177.789 176.117 -0.510 0.000 1.163 38 I CA 1.284 62.288 61.300 -0.493 0.000 1.457 38 I CB -0.193 37.454 38.000 -0.590 0.000 1.092 38 I HN 0.127 nan 8.210 nan 0.000 0.434 39 V N 0.971 120.473 119.914 -0.686 0.000 2.649 39 V HA -0.059 4.074 4.120 0.021 0.000 0.248 39 V C 2.762 178.663 176.094 -0.320 0.000 1.054 39 V CA 1.419 63.392 62.300 -0.545 0.000 1.073 39 V CB -0.848 30.569 31.823 -0.676 0.000 0.699 39 V HN 0.415 nan 8.190 nan 0.000 0.463 40 R N 0.557 120.882 120.500 -0.291 0.000 2.070 40 R HA -0.154 4.199 4.340 0.021 0.000 0.232 40 R C 2.450 178.663 176.300 -0.145 0.000 1.138 40 R CA 2.096 58.083 56.100 -0.189 0.000 0.936 40 R CB -0.454 29.744 30.300 -0.170 0.000 0.839 40 R HN 0.523 nan 8.270 nan 0.000 0.429 41 V N -0.747 119.088 119.914 -0.132 0.000 2.392 41 V HA -0.202 3.930 4.120 0.021 0.000 0.249 41 V C 2.127 178.176 176.094 -0.075 0.000 1.059 41 V CA 1.710 63.964 62.300 -0.077 0.000 1.051 41 V CB -0.748 31.074 31.823 -0.003 0.000 0.658 41 V HN 0.276 nan 8.190 nan 0.000 0.455 42 L N 0.175 121.333 121.223 -0.108 0.000 2.275 42 L HA -0.050 4.303 4.340 0.021 0.000 0.215 42 L C 2.406 179.225 176.870 -0.085 0.000 1.119 42 L CA 1.790 56.573 54.840 -0.094 0.000 0.790 42 L CB -0.522 41.459 42.059 -0.129 0.000 0.919 42 L HN 0.390 nan 8.230 nan 0.000 0.443 43 T N -1.849 112.646 114.554 -0.099 0.000 3.069 43 T HA 0.020 4.382 4.350 0.021 0.000 0.252 43 T C 1.271 175.932 174.700 -0.065 0.000 1.053 43 T CA 0.057 62.109 62.100 -0.080 0.000 0.964 43 T CB 0.182 68.994 68.868 -0.094 0.000 1.005 43 T HN 0.240 nan 8.240 nan 0.000 0.532 44 E N 1.026 121.187 120.200 -0.066 0.000 2.511 44 E HA -0.032 4.331 4.350 0.021 0.000 0.196 44 E C 0.918 177.491 176.600 -0.045 0.000 1.066 44 E CA 0.074 56.440 56.400 -0.056 0.000 0.871 44 E CB 0.135 29.799 29.700 -0.061 0.000 0.863 44 E HN 0.220 nan 8.360 nan 0.000 0.520 45 D N 1.157 121.533 120.400 -0.040 0.000 2.371 45 D HA -0.043 4.609 4.640 0.021 0.000 0.221 45 D C 0.314 176.598 176.300 -0.027 0.000 0.986 45 D CA 0.566 54.547 54.000 -0.031 0.000 0.899 45 D CB 0.119 40.903 40.800 -0.026 0.000 0.902 45 D HN 0.296 nan 8.370 nan 0.000 0.530 51 E N 1.978 122.174 120.200 -0.007 0.000 2.130 51 E HA -0.145 4.217 4.350 0.021 0.000 0.196 51 E C 1.340 177.938 176.600 -0.003 0.000 0.998 51 E CA 1.687 58.084 56.400 -0.005 0.000 0.806 51 E CB -0.640 29.058 29.700 -0.004 0.000 0.738 51 E HN 0.589 nan 8.360 nan 0.000 0.459 52 I N -1.236 119.331 120.570 -0.004 0.000 3.688 52 I HA 0.329 4.512 4.170 0.021 0.000 0.307 52 I C 1.691 177.807 176.117 -0.002 0.000 1.287 52 I CA 0.081 61.380 61.300 -0.002 0.000 1.192 52 I CB -0.021 37.977 38.000 -0.003 0.000 1.043 52 I HN 0.006 nan 8.210 nan 0.000 0.442 53 G N 1.765 110.563 108.800 -0.003 0.000 2.446 53 G HA2 -0.252 3.720 3.960 0.021 0.000 0.217 53 G HA3 -0.252 3.720 3.960 0.021 0.000 0.217 53 G C 1.117 176.018 174.900 0.001 0.000 1.168 53 G CA 1.158 46.255 45.100 -0.004 0.000 0.771 53 G HN 0.423 nan 8.290 nan 0.000 0.551 54 D N 0.760 121.164 120.400 0.006 0.000 2.219 54 D HA 0.060 4.713 4.640 0.021 0.000 0.205 54 D C 2.670 178.981 176.300 0.018 0.000 0.970 54 D CA 1.037 55.045 54.000 0.013 0.000 0.851 54 D CB -0.279 40.530 40.800 0.015 0.000 0.943 54 D HN 0.344 nan 8.370 nan 0.000 0.488 55 A N 0.670 123.498 122.820 0.014 0.000 1.930 55 A HA -0.062 4.271 4.320 0.021 0.000 0.215 55 A C 2.030 179.622 177.584 0.013 0.000 1.176 55 A CA 0.457 52.506 52.037 0.019 0.000 0.632 55 A CB -0.212 18.797 19.000 0.015 0.000 0.819 55 A HN 0.053 nan 8.150 nan 0.000 0.445 56 I N 0.484 121.055 120.570 0.002 0.000 2.142 56 I HA -0.234 3.948 4.170 0.021 0.000 0.240 56 I C 2.975 179.088 176.117 -0.008 0.000 1.078 56 I CA 1.310 62.605 61.300 -0.009 0.000 1.343 56 I CB -1.870 36.118 38.000 -0.019 0.000 1.046 56 I HN 0.333 nan 8.210 nan 0.000 0.405 57 A N 1.178 123.998 122.820 -0.001 0.000 1.881 57 A HA -0.341 3.992 4.320 0.021 0.000 0.219 57 A C 2.455 180.055 177.584 0.026 0.000 1.215 57 A CA 2.970 55.012 52.037 0.009 0.000 0.648 57 A CB -0.808 18.202 19.000 0.016 0.000 0.832 57 A HN 0.344 nan 8.150 nan 0.000 0.455 58 R N -0.202 120.323 120.500 0.042 0.000 2.105 58 R HA -0.138 4.214 4.340 0.021 0.000 0.239 58 R C 1.916 178.246 176.300 0.050 0.000 1.135 58 R CA 2.047 58.192 56.100 0.075 0.000 0.967 58 R CB -1.238 29.116 30.300 0.090 0.000 0.861 58 R HN 0.541 nan 8.270 nan 0.000 0.442 59 L N 0.864 122.099 121.223 0.020 0.000 2.056 59 L HA -0.057 4.295 4.340 0.021 0.000 0.207 59 L C 2.248 179.096 176.870 -0.035 0.000 1.078 59 L CA 2.038 56.873 54.840 -0.008 0.000 0.749 59 L CB -0.691 41.360 42.059 -0.014 0.000 0.901 59 L HN 0.224 nan 8.230 nan 0.000 0.433 60 K N -0.321 120.058 120.400 -0.034 0.000 2.034 60 K HA -0.308 4.024 4.320 0.021 0.000 0.214 60 K C 2.205 178.791 176.600 -0.023 0.000 1.051 60 K CA 2.299 58.560 56.287 -0.043 0.000 0.931 60 K CB -0.315 32.164 32.500 -0.035 0.000 0.715 60 K HN 0.561 nan 8.250 nan 0.000 0.446 61 E N -0.032 120.163 120.200 -0.009 0.000 2.110 61 E HA -0.156 4.206 4.350 0.021 0.000 0.193 61 E C 1.902 178.402 176.600 -0.166 0.000 0.988 61 E CA 1.191 57.588 56.400 -0.005 0.000 0.804 61 E CB 0.157 29.904 29.700 0.079 0.000 0.745 61 E HN 0.163 nan 8.360 nan 0.000 0.458 62 V N 1.090 120.856 119.914 -0.246 0.000 2.490 62 V HA -0.244 3.888 4.120 0.021 0.000 0.250 62 V C 2.283 178.221 176.094 -0.259 0.000 1.061 62 V CA 1.219 63.229 62.300 -0.484 0.000 1.064 62 V CB -0.312 31.346 31.823 -0.275 0.000 0.670 62 V HN 0.275 nan 8.190 nan 0.000 0.461 63 L N -0.622 120.552 121.223 -0.082 0.000 2.044 63 L HA -0.111 4.241 4.340 0.021 0.000 0.205 63 L C 2.550 179.503 176.870 0.139 0.000 1.075 63 L CA 1.549 56.426 54.840 0.061 0.000 0.747 63 L CB -0.553 41.550 42.059 0.074 0.000 0.903 63 L HN 0.292 nan 8.230 nan 0.000 0.435 64 E N -0.741 119.534 120.200 0.126 0.000 2.051 64 E HA -0.284 4.079 4.350 0.021 0.000 0.192 64 E C 2.077 178.690 176.600 0.022 0.000 0.991 64 E CA 1.673 58.136 56.400 0.104 0.000 0.799 64 E CB -0.226 29.539 29.700 0.108 0.000 0.748 64 E HN 0.408 nan 8.360 nan 0.000 0.449 65 Y N 1.306 121.532 120.300 -0.124 0.000 2.224 65 Y HA -0.149 4.413 4.550 0.020 0.000 0.289 65 Y C 1.807 177.646 175.900 -0.101 0.000 1.146 65 Y CA 1.439 59.471 58.100 -0.114 0.000 1.182 65 Y CB 0.277 38.608 38.460 -0.214 0.000 0.983 65 Y HN 0.009 nan 8.280 nan 0.000 0.524 66 N N -1.303 117.412 118.700 0.025 0.000 2.348 66 N HA 0.122 4.875 4.740 0.021 0.000 0.183 66 N C 1.451 177.008 175.510 0.078 0.000 1.094 66 N CA 0.819 53.899 53.050 0.049 0.000 0.885 66 N CB 0.331 38.799 38.487 -0.031 0.000 1.065 66 N HN 0.348 nan 8.380 nan 0.000 0.472 67 A N 0.928 123.795 122.820 0.078 0.000 1.973 67 A HA 0.215 4.548 4.320 0.021 0.000 0.210 67 A C 0.907 178.576 177.584 0.142 0.000 1.200 67 A CA 0.211 52.353 52.037 0.176 0.000 0.707 67 A CB 0.213 19.374 19.000 0.269 0.000 0.862 67 A HN -0.019 nan 8.150 nan 0.000 0.461 68 I N -0.078 120.443 120.570 -0.082 0.000 2.575 68 I HA 0.405 4.588 4.170 0.021 0.000 0.285 68 I C 1.474 177.581 176.117 -0.017 0.000 1.085 68 I CA 1.540 62.820 61.300 -0.032 0.000 1.403 68 I CB 0.284 38.152 38.000 -0.220 0.000 1.409 68 I HN 0.533 nan 8.210 nan 0.000 0.557 69 G N 3.889 112.694 108.800 0.009 0.000 2.260 69 G HA2 -0.110 3.863 3.960 0.021 0.000 0.179 69 G HA3 -0.110 3.863 3.960 0.021 0.000 0.179 69 G C 0.433 175.216 174.900 -0.194 0.000 1.002 69 G CA -0.168 44.884 45.100 -0.080 0.000 0.677 69 G HN 0.996 nan 8.290 nan 0.000 0.486 70 G N -0.272 108.271 108.800 -0.428 0.000 2.606 70 G HA2 0.562 4.534 3.960 0.021 0.000 0.262 70 G HA3 0.562 4.534 3.960 0.021 0.000 0.262 70 G C 0.784 175.268 174.900 -0.693 0.000 1.394 70 G CA 0.309 45.132 45.100 -0.462 0.000 1.044 70 G HN 0.238 nan 8.290 nan 0.000 0.553 71 K N -1.619 118.516 120.400 -0.443 0.000 2.314 71 K HA 0.147 4.479 4.320 0.021 0.000 0.198 71 K C -0.209 176.289 176.600 -0.169 0.000 1.045 71 K CA 0.296 56.441 56.287 -0.237 0.000 0.988 71 K CB -0.019 32.437 32.500 -0.073 0.000 0.783 71 K HN 0.504 nan 8.250 nan 0.000 0.484 72 Y N -1.120 119.164 120.300 -0.027 0.000 4.569 72 Y HA -0.299 4.264 4.550 0.020 0.000 0.237 72 Y C 0.842 176.605 175.900 -0.227 0.000 1.090 72 Y CA 0.015 58.055 58.100 -0.100 0.000 2.052 72 Y CB -2.640 35.808 38.460 -0.020 0.000 1.621 72 Y HN 0.134 nan 8.280 nan 0.000 0.682 73 N N 0.679 119.317 118.700 -0.103 0.000 2.166 73 N HA -0.106 4.646 4.740 0.021 0.000 0.186 73 N C 1.787 177.144 175.510 -0.255 0.000 1.019 73 N CA 1.846 54.802 53.050 -0.156 0.000 0.856 73 N CB -0.188 38.229 38.487 -0.116 0.000 0.993 73 N HN 0.604 nan 8.380 nan 0.000 0.426 74 R N -0.265 120.067 120.500 -0.281 0.000 2.073 74 R HA 0.043 4.396 4.340 0.021 0.000 0.229 74 R C 2.314 178.448 176.300 -0.278 0.000 1.120 74 R CA 1.267 57.168 56.100 -0.330 0.000 0.967 74 R CB -0.507 29.598 30.300 -0.324 0.000 0.862 74 R HN 0.207 nan 8.270 nan 0.000 0.436 75 G N 0.771 109.404 108.800 -0.279 0.000 2.394 75 G HA2 -0.176 3.797 3.960 0.021 0.000 0.215 75 G HA3 -0.176 3.797 3.960 0.021 0.000 0.215 75 G C 1.421 175.861 174.900 -0.768 0.000 1.165 75 G CA 0.212 45.086 45.100 -0.377 0.000 0.784 75 G HN 0.094 nan 8.290 nan 0.000 0.535 76 L N 0.659 121.321 121.223 -0.935 0.000 2.083 76 L HA -0.100 4.253 4.340 0.021 0.000 0.209 76 L C 3.165 179.795 176.870 -0.400 0.000 1.083 76 L CA 1.449 55.845 54.840 -0.739 0.000 0.752 76 L CB -0.643 41.128 42.059 -0.480 0.000 0.899 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 T N -0.604 113.755 114.554 -0.324 0.000 2.759 77 T HA -0.184 4.178 4.350 0.021 0.000 0.269 77 T C 1.986 176.553 174.700 -0.222 0.000 1.042 77 T CA 1.397 63.353 62.100 -0.240 0.000 1.140 77 T CB -0.246 68.483 68.868 -0.233 0.000 0.864 77 T HN 0.086 nan 8.240 nan 0.000 0.455 78 V N 1.061 120.837 119.914 -0.229 0.000 2.287 78 V HA -0.164 3.969 4.120 0.021 0.000 0.248 78 V C 2.635 178.633 176.094 -0.161 0.000 1.053 78 V CA 1.515 63.711 62.300 -0.172 0.000 1.027 78 V CB -0.695 31.053 31.823 -0.125 0.000 0.646 78 V HN 0.333 nan 8.190 nan 0.000 0.447 79 V N -0.652 119.127 119.914 -0.225 0.000 2.379 79 V HA -0.170 3.962 4.120 0.021 0.000 0.245 79 V C 2.380 178.376 176.094 -0.163 0.000 1.044 79 V CA 1.564 63.710 62.300 -0.258 0.000 1.036 79 V CB -0.198 31.397 31.823 -0.381 0.000 0.664 79 V HN 0.390 nan 8.190 nan 0.000 0.453 80 V N 0.466 120.280 119.914 -0.165 0.000 2.295 80 V HA -0.250 3.882 4.120 0.021 0.000 0.246 80 V C 2.688 178.705 176.094 -0.128 0.000 1.049 80 V CA 2.176 64.397 62.300 -0.132 0.000 1.024 80 V CB -1.028 30.718 31.823 -0.129 0.000 0.648 80 V HN 0.558 nan 8.190 nan 0.000 0.447 81 A N -0.950 121.783 122.820 -0.143 0.000 2.014 81 A HA -0.170 4.162 4.320 0.021 0.000 0.218 81 A C 2.064 179.567 177.584 -0.136 0.000 1.163 81 A CA 1.513 53.447 52.037 -0.172 0.000 0.652 81 A CB -0.647 18.224 19.000 -0.214 0.000 0.808 81 A HN 0.525 nan 8.150 nan 0.000 0.449 82 F N 1.098 120.912 119.950 -0.227 0.000 2.095 82 F HA -0.193 4.344 4.527 0.017 0.000 0.298 82 F C 2.393 178.080 175.800 -0.187 0.000 1.104 82 F CA 1.969 59.841 58.000 -0.213 0.000 1.232 82 F CB -0.174 38.681 39.000 -0.241 0.000 0.987 82 F HN 0.127 nan 8.300 nan 0.000 0.475 83 R N 0.236 120.636 120.500 -0.167 0.000 2.120 83 R HA -0.135 4.217 4.340 0.021 0.000 0.234 83 R C 1.990 178.149 176.300 -0.235 0.000 1.123 83 R CA 1.711 57.679 56.100 -0.219 0.000 0.975 83 R CB -0.597 29.638 30.300 -0.108 0.000 0.866 83 R HN 0.466 nan 8.270 nan 0.000 0.446 84 E N 0.438 120.514 120.200 -0.206 0.000 2.216 84 E HA -0.049 4.313 4.350 0.021 0.000 0.192 84 E C 1.782 178.254 176.600 -0.212 0.000 0.988 84 E CA 0.645 56.932 56.400 -0.188 0.000 0.834 84 E CB 0.176 29.771 29.700 -0.174 0.000 0.772 84 E HN 0.300 nan 8.360 nan 0.000 0.479 85 L N 0.292 121.356 121.223 -0.266 0.000 2.463 85 L HA 0.123 4.475 4.340 0.021 0.000 0.219 85 L C 0.491 177.194 176.870 -0.279 0.000 1.088 85 L CA -0.039 54.652 54.840 -0.249 0.000 0.849 85 L CB 0.681 42.597 42.059 -0.238 0.000 1.012 85 L HN -0.109 nan 8.230 nan 0.000 0.468 86 V N 0.271 119.934 119.914 -0.419 0.000 2.539 86 V HA 0.170 4.303 4.120 0.021 0.000 0.292 86 V C 0.307 176.230 176.094 -0.284 0.000 1.045 86 V CA -0.928 61.118 62.300 -0.423 0.000 0.945 86 V CB 1.712 33.048 31.823 -0.812 0.000 0.993 86 V HN 0.048 nan 8.190 nan 0.000 0.464 87 E N 5.290 125.381 120.200 -0.182 0.000 2.415 87 E HA 0.064 4.427 4.350 0.021 0.000 0.260 87 E C -1.655 174.877 176.600 -0.112 0.000 1.016 87 E CA -1.554 54.775 56.400 -0.118 0.000 0.924 87 E CB 1.155 30.812 29.700 -0.072 0.000 0.961 87 E HN 0.397 nan 8.360 nan 0.000 0.459 88 P HA -0.192 nan 4.420 nan 0.000 0.218 88 P C 1.079 178.357 177.300 -0.037 0.000 1.146 88 P CA 1.323 64.381 63.100 -0.070 0.000 0.813 88 P CB 0.068 31.736 31.700 -0.053 0.000 0.778 89 R N 0.098 120.580 120.500 -0.030 0.000 2.316 89 R HA 0.018 4.370 4.340 0.021 0.000 0.202 89 R C 1.237 177.536 176.300 -0.001 0.000 1.029 89 R CA 1.121 57.215 56.100 -0.011 0.000 1.018 89 R CB -0.490 29.805 30.300 -0.009 0.000 0.888 89 R HN 0.146 nan 8.270 nan 0.000 0.471 90 K N 0.428 120.820 120.400 -0.013 0.000 2.374 90 K HA 0.104 4.436 4.320 0.021 0.000 0.202 90 K C 0.168 176.791 176.600 0.038 0.000 1.040 90 K CA -0.063 56.231 56.287 0.012 0.000 1.085 90 K CB 0.870 33.369 32.500 -0.001 0.000 0.873 90 K HN 0.222 nan 8.250 nan 0.000 0.539 91 Q N 2.085 121.895 119.800 0.017 0.000 2.945 91 Q HA 0.001 4.354 4.340 0.021 0.000 0.323 91 Q C -0.653 175.403 176.000 0.094 0.000 1.188 91 Q CA -0.215 55.632 55.803 0.073 0.000 0.929 91 Q CB -0.214 28.537 28.738 0.021 0.000 1.531 91 Q HN 0.130 nan 8.270 nan 0.000 0.444 92 D N 0.297 120.757 120.400 0.100 0.000 2.567 92 D HA -0.142 4.510 4.640 0.021 0.000 0.228 92 D C 0.928 177.293 176.300 0.109 0.000 1.185 92 D CA 0.584 54.642 54.000 0.096 0.000 0.874 92 D CB 0.832 41.691 40.800 0.099 0.000 1.219 92 D HN 0.380 nan 8.370 nan 0.000 0.494 93 A N 3.103 125.985 122.820 0.103 0.000 2.019 93 A HA -0.176 4.156 4.320 0.021 0.000 0.219 93 A C 1.671 179.338 177.584 0.138 0.000 1.164 93 A CA 1.566 53.677 52.037 0.123 0.000 0.644 93 A CB -0.196 18.874 19.000 0.116 0.000 0.805 93 A HN 0.640 nan 8.150 nan 0.000 0.449 94 D N -0.332 120.142 120.400 0.124 0.000 2.213 94 D HA -0.068 4.584 4.640 0.021 0.000 0.205 94 D C 2.391 178.766 176.300 0.125 0.000 0.961 94 D CA 1.496 55.577 54.000 0.136 0.000 0.853 94 D CB -0.303 40.565 40.800 0.112 0.000 0.967 94 D HN 0.579 nan 8.370 nan 0.000 0.496 95 S N 0.185 115.958 115.700 0.123 0.000 2.428 95 S HA -0.063 4.419 4.470 0.021 0.000 0.230 95 S C 1.964 176.530 174.600 -0.056 0.000 1.014 95 S CA 0.224 58.503 58.200 0.132 0.000 0.957 95 S CB -0.305 63.054 63.200 0.266 0.000 0.784 95 S HN 0.092 nan 8.310 nan 0.000 0.499 96 L N 1.572 122.780 121.223 -0.025 0.000 2.109 96 L HA 0.070 4.423 4.340 0.021 0.000 0.207 96 L C 2.899 179.555 176.870 -0.357 0.000 1.086 96 L CA 1.763 56.459 54.840 -0.239 0.000 0.760 96 L CB -0.671 41.352 42.059 -0.061 0.000 0.910 96 L HN 0.431 nan 8.230 nan 0.000 0.437 97 Q N -0.766 119.041 119.800 0.010 0.000 2.124 97 Q HA -0.222 4.130 4.340 0.021 0.000 0.202 97 Q C 2.286 178.297 176.000 0.018 0.000 0.977 97 Q CA 1.474 57.385 55.803 0.180 0.000 0.850 97 Q CB -0.019 28.914 28.738 0.325 0.000 0.901 97 Q HN 0.432 nan 8.270 nan 0.000 0.429 98 R N -0.279 120.219 120.500 -0.004 0.000 2.096 98 R HA -0.104 4.248 4.340 0.021 0.000 0.235 98 R C 2.277 178.445 176.300 -0.220 0.000 1.127 98 R CA 1.064 57.151 56.100 -0.022 0.000 0.968 98 R CB -0.296 30.066 30.300 0.102 0.000 0.861 98 R HN 0.298 nan 8.270 nan 0.000 0.440 99 A N 0.266 122.769 122.820 -0.527 0.000 1.930 99 A HA -0.150 4.183 4.320 0.021 0.000 0.217 99 A C 1.766 179.138 177.584 -0.353 0.000 1.175 99 A CA 0.866 52.470 52.037 -0.722 0.000 0.627 99 A CB -0.762 17.398 19.000 -1.400 0.000 0.815 99 A HN 0.442 nan 8.150 nan 0.000 0.443 100 W N 0.095 121.240 121.300 -0.258 0.000 2.358 100 W HA -0.118 4.555 4.660 0.021 0.000 0.303 100 W C 2.613 179.114 176.519 -0.030 0.000 1.208 100 W CA 1.311 58.551 57.345 -0.174 0.000 1.274 100 W CB -0.546 28.520 29.460 -0.657 0.000 1.138 100 W HN 0.219 nan 8.180 nan 0.000 0.515 101 T N 0.316 114.921 114.554 0.085 0.000 2.708 101 T HA -0.188 4.175 4.350 0.021 0.000 0.266 101 T C 1.773 176.539 174.700 0.110 0.000 1.037 101 T CA 1.602 63.717 62.100 0.026 0.000 1.146 101 T CB -0.710 67.886 68.868 -0.452 0.000 0.865 101 T HN -0.113 nan 8.240 nan 0.000 0.435 102 V N 1.394 121.346 119.914 0.064 0.000 2.515 102 V HA -0.066 4.066 4.120 0.021 0.000 0.250 102 V C 2.813 179.036 176.094 0.216 0.000 1.058 102 V CA 1.766 64.144 62.300 0.131 0.000 1.064 102 V CB -1.303 30.581 31.823 0.102 0.000 0.675 102 V HN 0.595 nan 8.190 nan 0.000 0.461 103 G N -1.211 107.697 108.800 0.179 0.000 2.446 103 G HA2 -0.279 3.694 3.960 0.021 0.000 0.217 103 G HA3 -0.279 3.694 3.960 0.021 0.000 0.217 103 G C 1.387 176.476 174.900 0.314 0.000 1.168 103 G CA 0.667 45.881 45.100 0.189 0.000 0.771 103 G HN 0.584 nan 8.290 nan 0.000 0.551 104 W N 0.154 121.710 121.300 0.428 0.000 2.363 104 W HA -0.073 4.598 4.660 0.018 0.000 0.296 104 W C 2.815 179.465 176.519 0.218 0.000 1.212 104 W CA 0.532 58.048 57.345 0.286 0.000 1.260 104 W CB -0.345 29.174 29.460 0.098 0.000 1.131 104 W HN 0.188 nan 8.180 nan 0.000 0.530 105 C N -0.950 118.578 119.300 0.379 0.000 2.413 105 C HA -0.189 4.284 4.460 0.021 0.000 0.277 105 C C 2.573 177.813 174.990 0.416 0.000 1.265 105 C CA 0.970 60.113 59.018 0.209 0.000 1.752 105 C CB -1.341 26.335 27.740 -0.107 0.000 1.998 105 C HN 0.163 nan 8.230 nan 0.000 0.489 106 V N 0.734 120.928 119.914 0.467 0.000 2.515 106 V HA -0.141 3.991 4.120 0.021 0.000 0.250 106 V C 2.473 178.777 176.094 0.350 0.000 1.058 106 V CA 1.686 64.230 62.300 0.406 0.000 1.064 106 V CB -0.611 31.318 31.823 0.177 0.000 0.675 106 V HN 0.528 nan 8.190 nan 0.000 0.461 107 E N 0.142 120.552 120.200 0.349 0.000 2.152 107 E HA -0.065 4.298 4.350 0.021 0.000 0.192 107 E C 2.179 179.037 176.600 0.431 0.000 0.983 107 E CA 0.859 57.483 56.400 0.374 0.000 0.818 107 E CB -0.102 29.849 29.700 0.419 0.000 0.758 107 E HN 0.523 nan 8.360 nan 0.000 0.467 108 L N 0.222 121.706 121.223 0.436 0.000 2.156 108 L HA -0.123 4.230 4.340 0.021 0.000 0.208 108 L C 2.459 179.555 176.870 0.377 0.000 1.095 108 L CA 0.230 55.282 54.840 0.352 0.000 0.770 108 L CB -0.281 41.929 42.059 0.251 0.000 0.914 108 L HN 0.107 nan 8.230 nan 0.000 0.439 109 L N 0.168 121.658 121.223 0.445 0.000 1.976 109 L HA -0.257 4.095 4.340 0.021 0.000 0.209 109 L C 2.691 179.938 176.870 0.628 0.000 1.071 109 L CA 1.924 57.123 54.840 0.599 0.000 0.746 109 L CB -0.505 41.955 42.059 0.667 0.000 0.890 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 Q N -0.298 119.839 119.800 0.561 0.000 2.062 110 Q HA -0.279 4.074 4.340 0.021 0.000 0.209 110 Q C 2.085 178.313 176.000 0.379 0.000 0.996 110 Q CA 2.804 58.924 55.803 0.528 0.000 0.859 110 Q CB -0.609 28.377 28.738 0.415 0.000 0.920 110 Q HN 0.559 nan 8.270 nan 0.000 0.415 111 A N -0.094 122.925 122.820 0.332 0.000 1.940 111 A HA -0.168 4.164 4.320 0.021 0.000 0.219 111 A C 1.987 179.716 177.584 0.242 0.000 1.176 111 A CA 1.557 53.751 52.037 0.261 0.000 0.631 111 A CB -1.161 17.990 19.000 0.251 0.000 0.814 111 A HN 0.712 nan 8.150 nan 0.000 0.446 112 F N -0.397 119.616 119.950 0.106 0.000 2.102 112 F HA -0.122 4.418 4.527 0.022 0.000 0.298 112 F C 1.851 177.602 175.800 -0.083 0.000 1.105 112 F CA 1.623 59.605 58.000 -0.032 0.000 1.239 112 F CB -0.705 38.227 39.000 -0.114 0.000 0.991 112 F HN 0.171 nan 8.300 nan 0.000 0.474 113 F N 0.602 120.295 119.950 -0.429 0.000 2.186 113 F HA -0.132 4.407 4.527 0.019 0.000 0.299 113 F C 2.261 177.945 175.800 -0.193 0.000 1.090 113 F CA 1.237 58.930 58.000 -0.511 0.000 1.307 113 F CB -0.470 38.239 39.000 -0.485 0.000 1.019 113 F HN 0.000 nan 8.300 nan 0.000 0.489 114 L N -1.045 120.261 121.223 0.139 0.000 2.056 114 L HA -0.182 4.171 4.340 0.021 0.000 0.207 114 L C 2.379 179.330 176.870 0.134 0.000 1.078 114 L CA 0.627 55.555 54.840 0.148 0.000 0.749 114 L CB -0.872 41.293 42.059 0.177 0.000 0.901 114 L HN -0.031 nan 8.230 nan 0.000 0.433 115 V N 0.493 120.489 119.914 0.136 0.000 2.255 115 V HA -0.339 3.794 4.120 0.021 0.000 0.247 115 V C 2.811 178.967 176.094 0.104 0.000 1.051 115 V CA 2.057 64.468 62.300 0.185 0.000 1.018 115 V CB -0.833 31.111 31.823 0.202 0.000 0.641 115 V HN 0.498 nan 8.190 nan 0.000 0.445 116 A N -0.037 122.791 122.820 0.014 0.000 1.933 116 A HA -0.317 4.016 4.320 0.021 0.000 0.218 116 A C 2.017 179.576 177.584 -0.042 0.000 1.175 116 A CA 2.243 54.252 52.037 -0.047 0.000 0.628 116 A CB -0.761 18.168 19.000 -0.117 0.000 0.814 116 A HN 0.703 nan 8.150 nan 0.000 0.444 117 D N -0.893 119.511 120.400 0.006 0.000 2.219 117 D HA -0.137 4.516 4.640 0.021 0.000 0.205 117 D C 1.151 177.475 176.300 0.041 0.000 0.970 117 D CA 1.399 55.418 54.000 0.032 0.000 0.851 117 D CB -0.071 40.772 40.800 0.072 0.000 0.943 117 D HN 0.330 nan 8.370 nan 0.000 0.488 118 D N -0.719 119.724 120.400 0.072 0.000 2.271 118 D HA 0.055 4.708 4.640 0.021 0.000 0.206 118 D C 2.060 178.410 176.300 0.083 0.000 0.967 118 D CA 0.211 54.313 54.000 0.171 0.000 0.867 118 D CB 0.109 41.103 40.800 0.323 0.000 0.960 118 D HN 0.349 nan 8.370 nan 0.000 0.509 119 I N 0.305 120.679 120.570 -0.327 0.000 2.163 119 I HA -0.247 3.935 4.170 0.021 0.000 0.240 119 I C 2.349 178.333 176.117 -0.221 0.000 1.081 119 I CA 0.970 61.886 61.300 -0.640 0.000 1.353 119 I CB -0.164 37.502 38.000 -0.556 0.000 1.054 119 I HN -0.027 nan 8.210 nan 0.000 0.407 120 M N 0.013 119.544 119.600 -0.116 0.000 2.156 120 M HA -0.169 4.323 4.480 0.021 0.000 0.264 120 M C 1.514 177.807 176.300 -0.012 0.000 1.067 120 M CA 1.527 56.796 55.300 -0.052 0.000 1.131 120 M CB -0.585 31.998 32.600 -0.029 0.000 1.368 120 M HN 0.140 nan 8.290 nan 0.000 0.416 121 D N 0.698 121.104 120.400 0.011 0.000 2.350 121 D HA -0.029 4.624 4.640 0.021 0.000 0.216 121 D C 0.212 176.545 176.300 0.055 0.000 0.968 121 D CA 0.601 54.621 54.000 0.033 0.000 0.894 121 D CB -0.184 40.642 40.800 0.044 0.000 0.909 121 D HN 0.236 nan 8.370 nan 0.000 0.520 122 S N -0.558 115.194 115.700 0.088 0.000 3.711 122 S HA -0.157 4.325 4.470 0.021 0.000 0.374 122 S C 0.239 174.930 174.600 0.151 0.000 0.969 122 S CA 0.114 58.405 58.200 0.152 0.000 1.198 122 S CB -1.859 61.391 63.200 0.082 0.000 0.903 122 S HN 0.147 nan 8.310 nan 0.000 0.493 123 S N 0.024 115.847 115.700 0.207 0.000 2.672 123 S HA 0.645 5.128 4.470 0.021 0.000 0.276 123 S C 1.384 176.048 174.600 0.106 0.000 1.207 123 S CA -0.856 57.428 58.200 0.139 0.000 1.002 123 S CB 1.210 64.496 63.200 0.144 0.000 0.998 123 S HN 0.430 nan 8.310 nan 0.000 0.542 124 L N 0.588 121.833 121.223 0.036 0.000 2.445 124 L HA 0.206 4.559 4.340 0.021 0.000 0.207 124 L C 0.834 177.693 176.870 -0.018 0.000 1.053 124 L CA 0.371 55.197 54.840 -0.024 0.000 0.841 124 L CB 0.167 42.214 42.059 -0.020 0.000 1.074 124 L HN 0.725 nan 8.230 nan 0.000 0.479 125 T N -1.494 113.074 114.554 0.023 0.000 2.906 125 T HA 0.662 5.024 4.350 0.021 0.000 0.295 125 T C -0.672 174.067 174.700 0.065 0.000 1.075 125 T CA -0.759 61.365 62.100 0.040 0.000 1.005 125 T CB 2.919 71.800 68.868 0.022 0.000 1.136 125 T HN 0.165 nan 8.240 nan 0.000 0.498 126 R N 0.520 121.065 120.500 0.075 0.000 2.563 126 R HA 0.523 4.876 4.340 0.021 0.000 0.262 126 R C -0.774 175.548 176.300 0.036 0.000 1.128 126 R CA -0.654 55.488 56.100 0.071 0.000 0.969 126 R CB 0.986 31.357 30.300 0.118 0.000 1.251 126 R HN 0.807 nan 8.270 nan 0.000 0.442 127 R N 2.948 123.454 120.500 0.010 0.000 3.525 127 R HA -0.203 4.150 4.340 0.021 0.000 0.276 127 R C 0.693 176.973 176.300 -0.035 0.000 1.116 127 R CA 1.072 57.158 56.100 -0.024 0.000 0.745 127 R CB -1.814 28.458 30.300 -0.048 0.000 1.185 127 R HN 1.269 nan 8.270 nan 0.000 0.454 128 G N -0.992 107.799 108.800 -0.014 0.000 2.184 128 G HA2 -0.367 3.605 3.960 0.021 0.000 0.264 128 G HA3 -0.367 3.605 3.960 0.021 0.000 0.264 128 G C 0.027 174.920 174.900 -0.011 0.000 0.975 128 G CA 0.957 46.049 45.100 -0.013 0.000 0.642 128 G HN 0.522 nan 8.290 nan 0.000 0.536 129 Q N -0.260 119.534 119.800 -0.010 0.000 2.496 129 Q HA 0.706 5.058 4.340 0.021 0.000 0.286 129 Q C 0.751 176.806 176.000 0.092 0.000 1.103 129 Q CA -1.020 54.797 55.803 0.024 0.000 0.813 129 Q CB 1.700 30.403 28.738 -0.057 0.000 1.444 129 Q HN 0.715 nan 8.270 nan 0.000 0.443 130 I N -1.794 118.860 120.570 0.140 0.000 2.648 130 I HA 0.136 4.318 4.170 0.021 0.000 0.284 130 I C -0.215 176.029 176.117 0.212 0.000 1.153 130 I CA -0.858 60.508 61.300 0.110 0.000 1.426 130 I CB 0.325 38.345 38.000 0.033 0.000 1.381 130 I HN 0.558 nan 8.210 nan 0.000 0.571 131 C N 6.991 126.355 119.300 0.105 0.000 2.465 131 C HA -0.146 4.326 4.460 0.021 0.000 0.402 131 C C 1.697 176.787 174.990 0.167 0.000 1.448 131 C CA -0.084 59.042 59.018 0.180 0.000 1.589 131 C CB -0.578 27.201 27.740 0.064 0.000 2.535 131 C HN 1.126 nan 8.230 nan 0.000 0.600 132 W N 3.904 125.296 121.300 0.153 0.000 2.364 132 W HA -0.178 4.495 4.660 0.021 0.000 0.281 132 W C 1.629 178.092 176.519 -0.093 0.000 1.219 132 W CA 1.786 59.049 57.345 -0.136 0.000 1.220 132 W CB -0.296 29.128 29.460 -0.059 0.000 1.127 132 W HN 0.993 nan 8.180 nan 0.000 0.556 133 Y N 0.834 121.001 120.300 -0.221 0.000 2.482 133 Y HA 0.233 4.795 4.550 0.021 0.000 0.270 133 Y C 1.915 177.690 175.900 -0.208 0.000 1.152 133 Y CA 0.801 58.718 58.100 -0.305 0.000 1.292 133 Y CB -1.108 37.306 38.460 -0.076 0.000 1.070 133 Y HN -0.021 nan 8.280 nan 0.000 0.528 134 Q N 1.160 120.524 119.800 -0.726 0.000 2.319 134 Q HA 0.164 4.516 4.340 0.021 0.000 0.202 134 Q C -0.228 175.565 176.000 -0.344 0.000 0.896 134 Q CA 0.076 55.494 55.803 -0.642 0.000 0.942 134 Q CB 0.246 28.564 28.738 -0.700 0.000 1.083 134 Q HN 0.080 nan 8.270 nan 0.000 0.510 135 K N 2.324 122.504 120.400 -0.367 0.000 2.322 135 K HA 0.202 4.535 4.320 0.021 0.000 0.283 135 K C -2.426 174.008 176.600 -0.276 0.000 1.042 135 K CA -1.920 54.175 56.287 -0.321 0.000 0.958 135 K CB 0.504 32.718 32.500 -0.476 0.000 0.984 135 K HN 0.077 nan 8.250 nan 0.000 0.473 136 P HA -0.123 nan 4.420 nan 0.000 0.257 136 P C 0.575 177.769 177.300 -0.177 0.000 1.162 136 P CA 0.854 63.868 63.100 -0.143 0.000 0.762 136 P CB 0.106 31.751 31.700 -0.093 0.000 0.753 137 G N 1.425 110.126 108.800 -0.164 0.000 2.131 137 G HA2 -0.194 3.779 3.960 0.021 0.000 0.223 137 G HA3 -0.194 3.779 3.960 0.021 0.000 0.223 137 G C 0.350 175.116 174.900 -0.222 0.000 0.990 137 G CA -0.031 44.977 45.100 -0.154 0.000 0.671 137 G HN 0.427 nan 8.290 nan 0.000 0.521 138 V N -0.757 118.973 119.914 -0.306 0.000 3.668 138 V HA 0.701 4.833 4.120 0.021 0.000 0.199 138 V C 2.521 178.478 176.094 -0.227 0.000 1.241 138 V CA 1.923 63.978 62.300 -0.408 0.000 1.308 138 V CB -0.391 30.871 31.823 -0.935 0.000 1.411 138 V HN 1.992 nan 8.190 nan 0.000 0.535 139 G N 0.866 109.563 108.800 -0.171 0.000 2.583 139 G HA2 -0.329 3.643 3.960 0.021 0.000 0.292 139 G HA3 -0.329 3.643 3.960 0.021 0.000 0.292 139 G C 0.675 175.578 174.900 0.006 0.000 1.203 139 G CA 0.707 45.801 45.100 -0.009 0.000 0.987 139 G HN 0.424 nan 8.290 nan 0.000 0.554 140 L N 1.266 122.484 121.223 -0.009 0.000 2.478 140 L HA 0.100 4.453 4.340 0.021 0.000 0.223 140 L C 2.221 179.089 176.870 -0.003 0.000 1.140 140 L CA 0.957 55.785 54.840 -0.019 0.000 0.842 140 L CB -0.375 41.672 42.059 -0.020 0.000 0.953 140 L HN 0.408 nan 8.230 nan 0.000 0.452 141 D N 1.076 121.472 120.400 -0.007 0.000 2.265 141 D HA -0.174 4.479 4.640 0.021 0.000 0.208 141 D C 2.138 178.489 176.300 0.084 0.000 0.977 141 D CA 1.222 55.236 54.000 0.024 0.000 0.871 141 D CB 0.039 40.843 40.800 0.005 0.000 0.925 141 D HN 0.297 nan 8.370 nan 0.000 0.485 142 A N 0.145 123.018 122.820 0.088 0.000 2.259 142 A HA -0.069 4.264 4.320 0.021 0.000 0.212 142 A C 2.066 179.757 177.584 0.178 0.000 1.178 142 A CA 0.391 52.571 52.037 0.238 0.000 0.734 142 A CB -0.653 18.489 19.000 0.236 0.000 0.774 142 A HN 0.247 nan 8.150 nan 0.000 0.481 143 I N -0.938 119.689 120.570 0.094 0.000 2.333 143 I HA -0.153 4.030 4.170 0.021 0.000 0.246 143 I C 2.347 178.522 176.117 0.095 0.000 1.106 143 I CA 1.255 62.600 61.300 0.075 0.000 1.411 143 I CB -0.451 37.570 38.000 0.035 0.000 1.082 143 I HN 0.354 nan 8.210 nan 0.000 0.420 144 N N 1.520 120.275 118.700 0.090 0.000 2.084 144 N HA -0.212 4.540 4.740 0.021 0.000 0.190 144 N C 1.501 177.076 175.510 0.109 0.000 1.030 144 N CA 1.704 54.804 53.050 0.084 0.000 0.849 144 N CB -0.118 38.413 38.487 0.072 0.000 1.012 144 N HN 0.172 nan 8.380 nan 0.000 0.423 145 D N 0.103 120.599 120.400 0.160 0.000 2.116 145 D HA -0.173 4.479 4.640 0.021 0.000 0.193 145 D C 1.767 178.155 176.300 0.147 0.000 0.998 145 D CA 1.486 55.593 54.000 0.179 0.000 0.836 145 D CB -0.575 40.432 40.800 0.346 0.000 0.951 145 D HN 0.422 nan 8.370 nan 0.000 0.449 146 A N 1.532 124.464 122.820 0.186 0.000 1.865 146 A HA -0.240 4.093 4.320 0.021 0.000 0.217 146 A C 2.012 179.746 177.584 0.250 0.000 1.191 146 A CA 1.683 53.865 52.037 0.243 0.000 0.623 146 A CB -0.652 18.487 19.000 0.232 0.000 0.826 146 A HN 0.131 nan 8.150 nan 0.000 0.444 147 N N 0.129 118.925 118.700 0.161 0.000 2.091 147 N HA -0.174 4.578 4.740 0.021 0.000 0.193 147 N C 1.627 177.104 175.510 -0.056 0.000 1.021 147 N CA 1.549 54.607 53.050 0.013 0.000 0.862 147 N CB -0.597 37.909 38.487 0.031 0.000 1.018 147 N HN 0.525 nan 8.380 nan 0.000 0.429 148 L N 0.553 121.780 121.223 0.006 0.000 2.083 148 L HA -0.098 4.255 4.340 0.021 0.000 0.209 148 L C 2.168 179.027 176.870 -0.018 0.000 1.083 148 L CA 0.645 55.482 54.840 -0.004 0.000 0.752 148 L CB -0.231 41.840 42.059 0.021 0.000 0.899 148 L HN 0.169 nan 8.230 nan 0.000 0.433 149 L N -0.598 120.629 121.223 0.007 0.000 2.093 149 L HA -0.232 4.120 4.340 0.021 0.000 0.208 149 L C 2.571 179.412 176.870 -0.049 0.000 1.085 149 L CA 1.281 56.138 54.840 0.028 0.000 0.755 149 L CB -0.465 41.670 42.059 0.126 0.000 0.904 149 L HN 0.353 nan 8.230 nan 0.000 0.435 150 E N 0.658 120.700 120.200 -0.264 0.000 2.051 150 E HA -0.249 4.114 4.350 0.021 0.000 0.192 150 E C 2.217 178.746 176.600 -0.118 0.000 0.991 150 E CA 1.210 57.325 56.400 -0.475 0.000 0.799 150 E CB -0.012 28.932 29.700 -1.260 0.000 0.748 150 E HN 0.429 nan 8.360 nan 0.000 0.449 151 A N 0.622 123.396 122.820 -0.075 0.000 1.978 151 A HA -0.211 4.121 4.320 0.021 0.000 0.220 151 A C 2.438 180.058 177.584 0.061 0.000 1.170 151 A CA 1.471 53.536 52.037 0.046 0.000 0.636 151 A CB -0.970 18.027 19.000 -0.005 0.000 0.810 151 A HN 0.542 nan 8.150 nan 0.000 0.448 152 C N -0.839 118.457 119.300 -0.006 0.000 2.422 152 C HA -0.052 4.421 4.460 0.021 0.000 0.279 152 C C 2.494 177.438 174.990 -0.076 0.000 1.305 152 C CA 0.696 59.701 59.018 -0.022 0.000 1.757 152 C CB -1.405 26.321 27.740 -0.023 0.000 1.962 152 C HN 0.651 nan 8.230 nan 0.000 0.499 153 I N -0.084 120.375 120.570 -0.185 0.000 2.113 153 I HA -0.315 3.867 4.170 0.021 0.000 0.242 153 I C 2.125 177.964 176.117 -0.464 0.000 1.064 153 I CA 2.157 63.175 61.300 -0.470 0.000 1.320 153 I CB -0.508 36.962 38.000 -0.883 0.000 1.028 153 I HN 0.364 nan 8.210 nan 0.000 0.406 154 Y N -0.044 120.191 120.300 -0.108 0.000 2.457 154 Y HA -0.004 4.556 4.550 0.017 0.000 0.292 154 Y C 2.580 178.485 175.900 0.008 0.000 1.125 154 Y CA 0.439 58.501 58.100 -0.063 0.000 1.254 154 Y CB -0.320 38.103 38.460 -0.063 0.000 1.012 154 Y HN -0.009 nan 8.280 nan 0.000 0.555 155 R N -0.058 120.504 120.500 0.103 0.000 2.092 155 R HA -0.088 4.264 4.340 0.021 0.000 0.231 155 R C 1.929 178.285 176.300 0.093 0.000 1.119 155 R CA 1.176 57.326 56.100 0.082 0.000 0.970 155 R CB -0.356 29.971 30.300 0.045 0.000 0.864 155 R HN 0.367 nan 8.270 nan 0.000 0.440 156 L N 0.398 121.659 121.223 0.064 0.000 2.044 156 L HA -0.134 4.218 4.340 0.021 0.000 0.205 156 L C 2.308 179.293 176.870 0.191 0.000 1.075 156 L CA 1.024 55.941 54.840 0.129 0.000 0.747 156 L CB -0.383 41.686 42.059 0.016 0.000 0.903 156 L HN 0.171 nan 8.230 nan 0.000 0.435 157 L N -0.066 121.217 121.223 0.101 0.000 2.042 157 L HA -0.270 4.082 4.340 0.021 0.000 0.210 157 L C 2.695 179.762 176.870 0.328 0.000 1.076 157 L CA 1.476 56.442 54.840 0.210 0.000 0.749 157 L CB -0.520 41.629 42.059 0.150 0.000 0.893 157 L HN 0.267 nan 8.230 nan 0.000 0.432 158 K N 0.406 120.976 120.400 0.284 0.000 2.103 158 K HA -0.130 4.202 4.320 0.021 0.000 0.204 158 K C 2.149 178.758 176.600 0.015 0.000 1.052 158 K CA 0.999 57.378 56.287 0.154 0.000 0.945 158 K CB 0.031 32.632 32.500 0.168 0.000 0.722 158 K HN 0.231 nan 8.250 nan 0.000 0.443 159 L N -0.378 120.888 121.223 0.071 0.000 2.156 159 L HA -0.154 4.198 4.340 0.021 0.000 0.208 159 L C 1.685 178.450 176.870 -0.175 0.000 1.095 159 L CA 1.169 55.970 54.840 -0.066 0.000 0.770 159 L CB -0.146 41.873 42.059 -0.066 0.000 0.914 159 L HN 0.201 nan 8.230 nan 0.000 0.439 160 Y N -2.964 117.335 120.300 -0.001 0.000 2.559 160 Y HA 0.055 4.616 4.550 0.018 0.000 0.279 160 Y C 2.020 177.917 175.900 -0.006 0.000 1.117 160 Y CA 0.108 58.218 58.100 0.018 0.000 1.263 160 Y CB 0.088 38.589 38.460 0.069 0.000 1.230 160 Y HN 0.022 nan 8.280 nan 0.000 0.528 161 C N -0.113 119.269 119.300 0.136 0.000 3.000 161 C HA 0.249 4.721 4.460 0.021 0.000 0.286 161 C C 2.380 177.183 174.990 -0.312 0.000 1.343 161 C CA -0.528 58.517 59.018 0.046 0.000 1.742 161 C CB -0.841 27.087 27.740 0.312 0.000 2.200 161 C HN 0.417 nan 8.230 nan 0.000 0.621 162 R N 1.906 122.082 120.500 -0.539 0.000 2.091 162 R HA -0.144 4.208 4.340 0.021 0.000 0.238 162 R C 1.302 177.205 176.300 -0.661 0.000 1.136 162 R CA 1.571 57.038 56.100 -1.054 0.000 0.959 162 R CB 0.045 29.998 30.300 -0.578 0.000 0.856 162 R HN 0.577 nan 8.270 nan 0.000 0.437 163 E N -0.175 119.811 120.200 -0.356 0.000 2.463 163 E HA 0.020 4.382 4.350 0.021 0.000 0.193 163 E C -0.274 176.204 176.600 -0.204 0.000 1.041 163 E CA -0.172 56.094 56.400 -0.224 0.000 0.879 163 E CB 0.529 30.137 29.700 -0.153 0.000 0.997 163 E HN 0.200 nan 8.360 nan 0.000 0.478 164 Q N 0.142 119.764 119.800 -0.296 0.000 2.306 164 Q HA 0.114 4.466 4.340 0.021 0.000 0.241 164 Q C -1.710 174.083 176.000 -0.346 0.000 0.948 164 Q CA -1.923 53.617 55.803 -0.439 0.000 0.886 164 Q CB 0.420 28.562 28.738 -0.992 0.000 1.227 164 Q HN -0.021 nan 8.270 nan 0.000 0.457 165 P HA -0.097 nan 4.420 nan 0.000 0.223 165 P C 0.526 177.839 177.300 0.022 0.000 1.151 165 P CA 1.176 64.241 63.100 -0.058 0.000 0.787 165 P CB -0.048 31.672 31.700 0.034 0.000 0.788 166 Y N -4.341 116.041 120.300 0.137 0.000 2.466 166 Y HA 0.210 4.778 4.550 0.031 0.000 0.272 166 Y C 2.033 178.018 175.900 0.141 0.000 1.169 166 Y CA -1.213 56.961 58.100 0.122 0.000 1.285 166 Y CB -1.604 36.962 38.460 0.176 0.000 1.078 166 Y HN -0.166 nan 8.280 nan 0.000 0.523 167 Y N 1.657 121.960 120.300 0.005 0.000 2.030 167 Y HA -0.304 4.245 4.550 -0.003 0.000 0.274 167 Y C 2.205 178.160 175.900 0.091 0.000 1.153 167 Y CA 1.917 60.049 58.100 0.053 0.000 1.115 167 Y CB -0.817 37.626 38.460 -0.029 0.000 0.969 167 Y HN 0.314 nan 8.280 nan 0.000 0.488 168 L N 1.081 122.269 121.223 -0.059 0.000 2.083 168 L HA -0.228 4.125 4.340 0.021 0.000 0.209 168 L C 1.947 178.748 176.870 -0.114 0.000 1.083 168 L CA 1.966 56.707 54.840 -0.165 0.000 0.752 168 L CB -1.006 41.008 42.059 -0.075 0.000 0.899 168 L HN 0.233 nan 8.230 nan 0.000 0.433 169 N N -0.555 118.074 118.700 -0.120 0.000 2.166 169 N HA -0.163 4.589 4.740 0.021 0.000 0.186 169 N C 1.872 177.270 175.510 -0.187 0.000 1.019 169 N CA 1.557 54.410 53.050 -0.327 0.000 0.856 169 N CB -0.298 37.761 38.487 -0.713 0.000 0.993 169 N HN 0.381 nan 8.380 nan 0.000 0.426 170 L N 0.528 121.780 121.223 0.048 0.000 2.023 170 L HA -0.050 4.303 4.340 0.021 0.000 0.205 170 L C 2.166 179.246 176.870 0.351 0.000 1.073 170 L CA 0.758 55.763 54.840 0.275 0.000 0.745 170 L CB -0.426 41.861 42.059 0.381 0.000 0.900 170 L HN 0.081 nan 8.230 nan 0.000 0.435 171 I N 0.018 120.686 120.570 0.163 0.000 2.113 171 I HA -0.372 3.811 4.170 0.021 0.000 0.242 171 I C 2.486 178.760 176.117 0.262 0.000 1.064 171 I CA 1.661 63.084 61.300 0.204 0.000 1.320 171 I CB -0.374 37.596 38.000 -0.050 0.000 1.028 171 I HN 0.336 nan 8.210 nan 0.000 0.406 172 E N 0.250 120.521 120.200 0.119 0.000 2.153 172 E HA -0.247 4.116 4.350 0.021 0.000 0.194 172 E C 2.098 178.803 176.600 0.174 0.000 0.988 172 E CA 1.088 57.549 56.400 0.102 0.000 0.811 172 E CB -0.109 29.600 29.700 0.015 0.000 0.746 172 E HN 0.353 nan 8.360 nan 0.000 0.466 173 L N -0.054 121.293 121.223 0.207 0.000 2.044 173 L HA -0.097 4.255 4.340 0.021 0.000 0.205 173 L C 1.919 178.904 176.870 0.191 0.000 1.075 173 L CA 1.532 56.503 54.840 0.219 0.000 0.747 173 L CB -0.384 41.809 42.059 0.223 0.000 0.903 173 L HN -0.015 nan 8.230 nan 0.000 0.435 174 F N -0.427 119.662 119.950 0.233 0.000 2.102 174 F HA -0.225 4.312 4.527 0.017 0.000 0.298 174 F C 2.250 178.257 175.800 0.345 0.000 1.105 174 F CA 1.816 59.975 58.000 0.265 0.000 1.239 174 F CB -0.536 38.567 39.000 0.172 0.000 0.991 174 F HN 0.018 nan 8.300 nan 0.000 0.474 175 L N -0.648 120.892 121.223 0.527 0.000 2.046 175 L HA -0.237 4.115 4.340 0.021 0.000 0.208 175 L C 2.489 179.536 176.870 0.295 0.000 1.077 175 L CA 1.383 56.441 54.840 0.363 0.000 0.747 175 L CB -0.656 41.520 42.059 0.195 0.000 0.896 175 L HN 0.134 nan 8.230 nan 0.000 0.432 176 Q N -0.180 119.767 119.800 0.243 0.000 2.123 176 Q HA -0.120 4.232 4.340 0.021 0.000 0.199 176 Q C 2.233 178.356 176.000 0.206 0.000 0.966 176 Q CA 1.890 57.814 55.803 0.203 0.000 0.845 176 Q CB -0.066 28.761 28.738 0.147 0.000 0.907 176 Q HN 0.326 nan 8.270 nan 0.000 0.439 177 S N -0.436 115.399 115.700 0.225 0.000 2.402 177 S HA -0.068 4.415 4.470 0.021 0.000 0.229 177 S C 1.992 176.747 174.600 0.257 0.000 1.021 177 S CA 0.915 59.248 58.200 0.221 0.000 0.974 177 S CB -0.244 63.102 63.200 0.243 0.000 0.800 177 S HN 0.364 nan 8.310 nan 0.000 0.484 178 S N 0.569 116.504 115.700 0.392 0.000 2.356 178 S HA -0.115 4.367 4.470 0.021 0.000 0.223 178 S C 1.624 176.490 174.600 0.443 0.000 1.032 178 S CA 1.264 59.804 58.200 0.566 0.000 1.005 178 S CB -0.431 63.128 63.200 0.598 0.000 0.867 178 S HN 0.650 nan 8.310 nan 0.000 0.449 179 Y N 2.256 122.685 120.300 0.215 0.000 2.114 179 Y HA -0.186 4.378 4.550 0.022 0.000 0.284 179 Y C 2.379 178.330 175.900 0.086 0.000 1.143 179 Y CA 1.763 59.944 58.100 0.134 0.000 1.135 179 Y CB -0.828 37.677 38.460 0.076 0.000 0.980 179 Y HN 0.255 nan 8.280 nan 0.000 0.499 180 Q N -0.850 118.899 119.800 -0.085 0.000 2.112 180 Q HA -0.203 4.149 4.340 0.021 0.000 0.206 180 Q C 2.097 178.063 176.000 -0.057 0.000 0.987 180 Q CA 2.478 58.185 55.803 -0.159 0.000 0.858 180 Q CB -0.340 28.193 28.738 -0.342 0.000 0.905 180 Q HN 0.452 nan 8.270 nan 0.000 0.420 181 T N 0.636 115.145 114.554 -0.076 0.000 2.867 181 T HA -0.120 4.243 4.350 0.021 0.000 0.268 181 T C 1.301 175.895 174.700 -0.177 0.000 1.057 181 T CA 1.261 63.215 62.100 -0.244 0.000 1.136 181 T CB -0.074 68.277 68.868 -0.862 0.000 0.874 181 T HN 0.337 nan 8.240 nan 0.000 0.466 182 E N 0.349 120.529 120.200 -0.033 0.000 2.216 182 E HA 0.037 4.400 4.350 0.021 0.000 0.192 182 E C 1.962 178.506 176.600 -0.093 0.000 0.988 182 E CA 0.292 56.714 56.400 0.037 0.000 0.834 182 E CB 0.008 29.804 29.700 0.160 0.000 0.772 182 E HN 0.301 nan 8.360 nan 0.000 0.479 183 I N 0.964 121.383 120.570 -0.251 0.000 2.202 183 I HA -0.143 4.040 4.170 0.021 0.000 0.242 183 I C 2.431 178.447 176.117 -0.169 0.000 1.091 183 I CA 1.458 62.577 61.300 -0.301 0.000 1.368 183 I CB -1.477 36.197 38.000 -0.544 0.000 1.058 183 I HN 0.142 nan 8.210 nan 0.000 0.410 184 G N 0.263 109.027 108.800 -0.059 0.000 2.421 184 G HA2 -0.247 3.726 3.960 0.021 0.000 0.216 184 G HA3 -0.247 3.726 3.960 0.021 0.000 0.216 184 G C 1.465 176.365 174.900 -0.001 0.000 1.171 184 G CA 0.274 45.394 45.100 0.034 0.000 0.775 184 G HN 0.316 nan 8.290 nan 0.000 0.543 185 Q N 0.227 120.016 119.800 -0.019 0.000 2.152 185 Q HA -0.116 4.237 4.340 0.021 0.000 0.206 185 Q C 2.729 178.731 176.000 0.003 0.000 0.985 185 Q CA 1.730 57.532 55.803 -0.002 0.000 0.863 185 Q CB -1.018 27.729 28.738 0.014 0.000 0.904 185 Q HN 0.447 nan 8.270 nan 0.000 0.422 186 T N 1.411 115.955 114.554 -0.016 0.000 2.737 186 T HA -0.047 4.316 4.350 0.021 0.000 0.265 186 T C 2.070 176.766 174.700 -0.006 0.000 1.038 186 T CA 0.796 62.888 62.100 -0.014 0.000 1.144 186 T CB -0.188 68.657 68.868 -0.038 0.000 0.866 186 T HN 0.175 nan 8.240 nan 0.000 0.434 187 L N 1.325 122.536 121.223 -0.019 0.000 2.083 187 L HA -0.110 4.243 4.340 0.021 0.000 0.209 187 L C 2.694 179.586 176.870 0.035 0.000 1.083 187 L CA 1.312 56.154 54.840 0.003 0.000 0.752 187 L CB -0.631 41.421 42.059 -0.011 0.000 0.899 187 L HN 0.328 nan 8.230 nan 0.000 0.433 188 D N 0.851 121.269 120.400 0.030 0.000 2.116 188 D HA -0.220 4.432 4.640 0.021 0.000 0.193 188 D C 2.082 178.417 176.300 0.058 0.000 0.998 188 D CA 1.851 55.877 54.000 0.044 0.000 0.836 188 D CB 0.009 40.829 40.800 0.034 0.000 0.951 188 D HN 0.308 nan 8.370 nan 0.000 0.449 189 L N -0.055 121.196 121.223 0.046 0.000 2.071 189 L HA -0.020 4.332 4.340 0.021 0.000 0.201 189 L C 2.970 179.874 176.870 0.057 0.000 1.076 189 L CA 0.285 55.154 54.840 0.048 0.000 0.755 189 L CB -0.635 41.444 42.059 0.032 0.000 0.915 189 L HN -0.001 nan 8.230 nan 0.000 0.445 190 L N -0.139 121.112 121.223 0.046 0.000 2.085 190 L HA -0.319 4.033 4.340 0.021 0.000 0.218 190 L C 2.455 179.373 176.870 0.081 0.000 1.080 190 L CA 1.925 56.795 54.840 0.051 0.000 0.776 190 L CB -1.214 40.868 42.059 0.038 0.000 0.891 190 L HN 0.370 nan 8.230 nan 0.000 0.437 191 T N -1.173 113.446 114.554 0.108 0.000 3.085 191 T HA 0.131 4.494 4.350 0.021 0.000 0.263 191 T C 0.939 175.788 174.700 0.248 0.000 1.127 191 T CA 0.903 63.111 62.100 0.180 0.000 1.103 191 T CB -0.012 68.975 68.868 0.199 0.000 0.921 191 T HN 0.389 nan 8.240 nan 0.000 0.510 192 A N 2.647 125.574 122.820 0.178 0.000 3.201 192 A HA 0.472 4.804 4.320 0.021 0.000 0.312 192 A C -2.679 174.973 177.584 0.113 0.000 1.011 192 A CA -1.468 50.682 52.037 0.188 0.000 0.987 192 A CB 0.314 19.403 19.000 0.149 0.000 1.060 192 A HN 0.129 nan 8.150 nan 0.000 0.505 193 P HA 0.099 nan 4.420 nan 0.000 0.268 193 P C 0.024 177.351 177.300 0.045 0.000 1.204 193 P CA 0.366 63.500 63.100 0.057 0.000 0.768 193 P CB 0.492 32.219 31.700 0.046 0.000 0.842 194 Q N 1.789 121.605 119.800 0.027 0.000 2.269 194 Q HA 0.267 4.620 4.340 0.021 0.000 0.300 194 Q C 1.610 177.617 176.000 0.012 0.000 1.070 194 Q CA 1.250 57.061 55.803 0.013 0.000 0.957 194 Q CB -0.823 27.919 28.738 0.007 0.000 1.131 194 Q HN 0.952 nan 8.270 nan 0.000 0.377 195 G N 2.444 111.248 108.800 0.006 0.000 2.246 195 G HA2 -0.255 3.718 3.960 0.021 0.000 0.273 195 G HA3 -0.255 3.718 3.960 0.021 0.000 0.273 195 G C -0.167 174.739 174.900 0.011 0.000 1.055 195 G CA 0.205 45.307 45.100 0.004 0.000 0.851 195 G HN 0.645 nan 8.290 nan 0.000 0.500 196 N N -0.586 118.126 118.700 0.019 0.000 2.599 196 N HA 0.325 5.078 4.740 0.021 0.000 0.283 196 N C 0.075 175.594 175.510 0.015 0.000 1.160 196 N CA -0.396 52.663 53.050 0.016 0.000 0.869 196 N CB 1.782 40.280 38.487 0.017 0.000 1.448 196 N HN 0.189 nan 8.380 nan 0.000 0.535 197 V N 2.903 122.819 119.914 0.003 0.000 2.506 197 V HA -0.074 4.058 4.120 0.021 0.000 0.296 197 V C 0.809 176.854 176.094 -0.082 0.000 1.004 197 V CA 0.799 63.085 62.300 -0.022 0.000 1.150 197 V CB 0.286 32.096 31.823 -0.022 0.000 0.911 197 V HN 0.608 nan 8.190 nan 0.000 0.476 198 D N 3.615 123.907 120.400 -0.181 0.000 2.501 198 D HA 0.233 4.885 4.640 0.021 0.000 0.224 198 D C 1.520 177.384 176.300 -0.728 0.000 1.202 198 D CA -0.069 53.738 54.000 -0.321 0.000 0.829 198 D CB 0.292 40.982 40.800 -0.183 0.000 1.023 198 D HN 0.518 nan 8.370 nan 0.000 0.499 199 L N -0.404 120.456 121.223 -0.605 0.000 2.051 199 L HA -0.205 4.147 4.340 0.021 0.000 0.214 199 L C 2.114 178.710 176.870 -0.457 0.000 1.076 199 L CA 0.960 55.382 54.840 -0.697 0.000 0.758 199 L CB -0.356 41.464 42.059 -0.398 0.000 0.890 199 L HN 0.103 nan 8.230 nan 0.000 0.433 200 V N -0.532 119.259 119.914 -0.205 0.000 2.490 200 V HA -0.263 3.870 4.120 0.021 0.000 0.250 200 V C 2.759 178.819 176.094 -0.057 0.000 1.061 200 V CA 1.611 63.873 62.300 -0.063 0.000 1.064 200 V CB -0.665 31.144 31.823 -0.022 0.000 0.670 200 V HN 0.366 nan 8.190 nan 0.000 0.461 201 R N -1.101 119.325 120.500 -0.124 0.000 2.200 201 R HA -0.022 4.330 4.340 0.021 0.000 0.234 201 R C 1.032 177.471 176.300 0.231 0.000 1.127 201 R CA 0.482 56.594 56.100 0.021 0.000 0.989 201 R CB -1.202 29.116 30.300 0.030 0.000 0.869 201 R HN 0.664 nan 8.270 nan 0.000 0.459 202 F N 2.263 122.238 119.950 0.041 0.000 2.566 202 F HA 0.206 4.745 4.527 0.021 0.000 0.349 202 F C 0.990 176.805 175.800 0.024 0.000 1.245 202 F CA -0.681 57.339 58.000 0.033 0.000 1.169 202 F CB 0.129 39.117 39.000 -0.020 0.000 1.470 202 F HN 0.151 nan 8.300 nan 0.000 0.634 203 T N -2.210 112.483 114.554 0.232 0.000 2.949 203 T HA 0.252 4.614 4.350 0.021 0.000 0.287 203 T C 0.992 175.780 174.700 0.147 0.000 1.034 203 T CA -0.905 61.283 62.100 0.146 0.000 1.018 203 T CB 2.351 71.292 68.868 0.122 0.000 1.135 203 T HN 0.268 nan 8.240 nan 0.000 0.532 204 E N 0.527 120.793 120.200 0.110 0.000 2.015 204 E HA -0.116 4.246 4.350 0.021 0.000 0.191 204 E C 2.006 178.717 176.600 0.184 0.000 0.991 204 E CA 1.137 57.626 56.400 0.148 0.000 0.802 204 E CB -0.342 29.418 29.700 0.100 0.000 0.759 204 E HN 0.782 nan 8.360 nan 0.000 0.447 205 K N 0.783 121.263 120.400 0.133 0.000 2.090 205 K HA -0.294 4.038 4.320 0.021 0.000 0.218 205 K C 2.201 178.880 176.600 0.131 0.000 1.055 205 K CA 2.387 58.746 56.287 0.120 0.000 0.941 205 K CB -0.122 32.435 32.500 0.095 0.000 0.722 205 K HN -0.153 nan 8.250 nan 0.000 0.458 206 R N -0.688 119.899 120.500 0.145 0.000 2.090 206 R HA -0.106 4.246 4.340 0.021 0.000 0.228 206 R C 2.165 178.550 176.300 0.143 0.000 1.110 206 R CA 1.524 57.709 56.100 0.141 0.000 0.973 206 R CB -0.790 29.608 30.300 0.164 0.000 0.869 206 R HN 0.462 nan 8.270 nan 0.000 0.440 207 Y N 1.041 121.390 120.300 0.081 0.000 2.145 207 Y HA -0.151 4.411 4.550 0.021 0.000 0.286 207 Y C 1.555 177.514 175.900 0.097 0.000 1.145 207 Y CA 1.996 60.138 58.100 0.070 0.000 1.148 207 Y CB -0.058 38.434 38.460 0.054 0.000 0.981 207 Y HN -0.005 nan 8.280 nan 0.000 0.507 208 K N -0.444 119.980 120.400 0.040 0.000 2.147 208 K HA -0.132 4.201 4.320 0.021 0.000 0.205 208 K C 2.286 178.888 176.600 0.003 0.000 1.049 208 K CA 1.470 57.758 56.287 0.003 0.000 0.936 208 K CB -0.194 32.374 32.500 0.114 0.000 0.722 208 K HN 0.211 nan 8.250 nan 0.000 0.446 209 S N 1.158 116.898 115.700 0.066 0.000 2.355 209 S HA -0.078 4.404 4.470 0.021 0.000 0.222 209 S C 1.952 176.654 174.600 0.169 0.000 1.031 209 S CA 1.013 59.309 58.200 0.160 0.000 0.993 209 S CB -0.195 63.087 63.200 0.137 0.000 0.859 209 S HN 0.184 nan 8.310 nan 0.000 0.453 210 I N 1.788 122.378 120.570 0.032 0.000 2.127 210 I HA -0.204 3.978 4.170 0.021 0.000 0.241 210 I C 2.497 178.614 176.117 -0.001 0.000 1.075 210 I CA 1.459 62.765 61.300 0.011 0.000 1.334 210 I CB -0.731 37.236 38.000 -0.055 0.000 1.040 210 I HN 0.258 nan 8.210 nan 0.000 0.405 211 V N -0.949 118.862 119.914 -0.171 0.000 2.427 211 V HA -0.243 3.889 4.120 0.021 0.000 0.248 211 V C 2.471 178.548 176.094 -0.027 0.000 1.051 211 V CA 1.759 63.979 62.300 -0.133 0.000 1.048 211 V CB -1.016 30.633 31.823 -0.289 0.000 0.666 211 V HN 0.375 nan 8.190 nan 0.000 0.456 212 K N -0.401 119.972 120.400 -0.045 0.000 2.071 212 K HA -0.272 4.060 4.320 0.021 0.000 0.217 212 K C 2.054 178.617 176.600 -0.062 0.000 1.054 212 K CA 2.898 59.113 56.287 -0.120 0.000 0.937 212 K CB -0.479 31.933 32.500 -0.146 0.000 0.719 212 K HN 0.653 nan 8.250 nan 0.000 0.454 213 Y N 0.025 120.430 120.300 0.175 0.000 2.301 213 Y HA -0.014 4.548 4.550 0.020 0.000 0.295 213 Y C 2.201 178.201 175.900 0.166 0.000 1.119 213 Y CA 1.386 59.636 58.100 0.250 0.000 1.162 213 Y CB 0.007 38.512 38.460 0.075 0.000 1.046 213 Y HN 0.133 nan 8.280 nan 0.000 0.538 214 K N -1.358 119.170 120.400 0.213 0.000 2.288 214 K HA 0.013 4.346 4.320 0.021 0.000 0.201 214 K C 0.904 177.618 176.600 0.188 0.000 1.048 214 K CA 1.850 58.198 56.287 0.101 0.000 0.956 214 K CB -0.100 32.432 32.500 0.052 0.000 0.746 214 K HN 0.115 nan 8.250 nan 0.000 0.461 215 T N -0.388 114.313 114.554 0.244 0.000 3.313 215 T HA 0.244 4.607 4.350 0.021 0.000 0.266 215 T C 1.812 176.627 174.700 0.191 0.000 0.987 215 T CA 0.250 62.529 62.100 0.297 0.000 1.086 215 T CB 0.072 69.088 68.868 0.245 0.000 1.159 215 T HN 0.261 nan 8.240 nan 0.000 0.450 216 A N 0.932 123.823 122.820 0.118 0.000 1.940 216 A HA 0.005 4.337 4.320 0.021 0.000 0.219 216 A C 1.852 179.429 177.584 -0.011 0.000 1.176 216 A CA 1.577 53.628 52.037 0.024 0.000 0.631 216 A CB -1.011 17.874 19.000 -0.193 0.000 0.814 216 A HN 0.460 nan 8.150 nan 0.000 0.446 217 F N -1.232 118.774 119.950 0.094 0.000 2.128 217 F HA -0.128 4.411 4.527 0.020 0.000 0.295 217 F C 2.347 178.250 175.800 0.171 0.000 1.100 217 F CA 1.842 59.922 58.000 0.134 0.000 1.260 217 F CB -0.575 38.480 39.000 0.092 0.000 1.009 217 F HN 0.535 nan 8.300 nan 0.000 0.476 218 Y N -2.468 117.934 120.300 0.170 0.000 2.517 218 Y HA 0.212 4.774 4.550 0.019 0.000 0.281 218 Y C 1.917 177.764 175.900 -0.090 0.000 1.125 218 Y CA 0.636 58.762 58.100 0.044 0.000 1.283 218 Y CB -0.701 37.759 38.460 0.000 0.000 1.042 218 Y HN -0.138 nan 8.280 nan 0.000 0.547 219 S N -0.228 114.974 115.700 -0.830 0.000 2.441 219 S HA 0.150 4.632 4.470 0.021 0.000 0.224 219 S C 0.962 174.843 174.600 -1.198 0.000 1.043 219 S CA 0.831 58.334 58.200 -1.161 0.000 0.948 219 S CB -0.179 62.246 63.200 -1.291 0.000 0.810 219 S HN 0.487 nan 8.310 nan 0.000 0.504 220 F N -1.308 118.475 119.950 -0.277 0.000 2.532 220 F HA 0.305 4.845 4.527 0.020 0.000 0.276 220 F C 1.912 177.658 175.800 -0.090 0.000 0.911 220 F CA -0.264 57.627 58.000 -0.183 0.000 1.196 220 F CB -0.708 38.196 39.000 -0.159 0.000 1.087 220 F HN 0.069 nan 8.300 nan 0.000 0.775 221 Y N 1.348 121.669 120.300 0.035 0.000 2.181 221 Y HA -0.204 4.357 4.550 0.019 0.000 0.288 221 Y C 2.261 178.164 175.900 0.005 0.000 1.146 221 Y CA 1.360 59.471 58.100 0.019 0.000 1.164 221 Y CB -0.605 37.866 38.460 0.019 0.000 0.982 221 Y HN 0.079 nan 8.280 nan 0.000 0.515 222 L N 1.854 123.039 121.223 -0.064 0.000 1.963 222 L HA -0.156 4.197 4.340 0.021 0.000 0.220 222 L C -0.676 176.008 176.870 -0.311 0.000 1.076 222 L CA 2.597 57.319 54.840 -0.195 0.000 0.772 222 L CB -1.943 40.059 42.059 -0.094 0.000 0.892 222 L HN 0.149 nan 8.230 nan 0.000 0.435 223 P HA -0.139 nan 4.420 nan 0.000 0.219 223 P C 2.081 179.237 177.300 -0.240 0.000 1.150 223 P CA 1.379 64.341 63.100 -0.230 0.000 0.814 223 P CB -0.163 31.398 31.700 -0.233 0.000 0.787 224 I N 0.674 121.080 120.570 -0.273 0.000 2.163 224 I HA -0.138 4.044 4.170 0.021 0.000 0.240 224 I C 2.551 178.445 176.117 -0.371 0.000 1.081 224 I CA 1.361 62.487 61.300 -0.290 0.000 1.353 224 I CB -1.921 35.938 38.000 -0.235 0.000 1.054 224 I HN -0.074 nan 8.210 nan 0.000 0.407 225 A N 0.835 123.330 122.820 -0.541 0.000 1.978 225 A HA -0.154 4.179 4.320 0.021 0.000 0.220 225 A C 2.537 179.940 177.584 -0.302 0.000 1.170 225 A CA 2.039 53.725 52.037 -0.585 0.000 0.636 225 A CB -0.680 17.777 19.000 -0.905 0.000 0.810 225 A HN 0.439 nan 8.150 nan 0.000 0.448 226 A N -0.114 122.599 122.820 -0.179 0.000 1.841 226 A HA 0.212 4.545 4.320 0.021 0.000 0.214 226 A C 2.561 180.124 177.584 -0.035 0.000 1.195 226 A CA 2.033 54.069 52.037 -0.002 0.000 0.611 226 A CB -1.251 17.739 19.000 -0.017 0.000 0.835 226 A HN 1.128 nan 8.150 nan 0.000 0.443 227 A N -0.414 122.349 122.820 -0.096 0.000 1.903 227 A HA -0.256 4.076 4.320 0.021 0.000 0.219 227 A C 2.297 179.831 177.584 -0.084 0.000 1.191 227 A CA 2.213 54.218 52.037 -0.054 0.000 0.638 227 A CB -0.684 18.267 19.000 -0.081 0.000 0.823 227 A HN 0.559 nan 8.150 nan 0.000 0.451 228 M N -2.131 117.353 119.600 -0.193 0.000 2.082 228 M HA -0.221 4.272 4.480 0.021 0.000 0.258 228 M C 2.217 178.462 176.300 -0.091 0.000 1.069 228 M CA 2.036 57.194 55.300 -0.238 0.000 1.102 228 M CB -0.606 31.692 32.600 -0.504 0.000 1.336 228 M HN 0.603 nan 8.290 nan 0.000 0.404 229 Y N -0.420 119.915 120.300 0.058 0.000 2.274 229 Y HA -0.173 4.396 4.550 0.032 0.000 0.290 229 Y C 2.458 178.323 175.900 -0.057 0.000 1.145 229 Y CA 0.757 58.908 58.100 0.085 0.000 1.203 229 Y CB -0.271 38.260 38.460 0.118 0.000 0.984 229 Y HN 0.224 nan 8.280 nan 0.000 0.533 230 M N -0.800 118.723 119.600 -0.127 0.000 2.229 230 M HA -0.152 4.341 4.480 0.021 0.000 0.264 230 M C 2.055 178.347 176.300 -0.014 0.000 1.063 230 M CA 1.412 56.423 55.300 -0.481 0.000 1.114 230 M CB -0.207 32.175 32.600 -0.362 0.000 1.387 230 M HN 0.256 nan 8.290 nan 0.000 0.420 231 A N -0.234 122.595 122.820 0.015 0.000 2.278 231 A HA 0.414 4.747 4.320 0.021 0.000 0.212 231 A C 1.532 179.149 177.584 0.055 0.000 1.213 231 A CA 0.602 52.631 52.037 -0.012 0.000 0.840 231 A CB -0.756 18.174 19.000 -0.116 0.000 0.866 231 A HN 0.634 nan 8.150 nan 0.000 0.489 232 G N -0.321 108.566 108.800 0.144 0.000 2.160 232 G HA2 -0.240 3.733 3.960 0.021 0.000 0.251 232 G HA3 -0.240 3.733 3.960 0.021 0.000 0.251 232 G C 0.087 175.079 174.900 0.152 0.000 1.008 232 G CA 0.398 45.606 45.100 0.181 0.000 0.724 232 G HN 0.583 nan 8.290 nan 0.000 0.514 233 I N 1.286 121.932 120.570 0.126 0.000 2.268 233 I HA 0.242 4.425 4.170 0.021 0.000 0.290 233 I C 0.155 176.434 176.117 0.269 0.000 1.125 233 I CA -0.475 60.891 61.300 0.110 0.000 1.236 233 I CB 0.588 38.576 38.000 -0.020 0.000 1.469 233 I HN -0.013 nan 8.210 nan 0.000 0.512 234 D N 4.069 124.655 120.400 0.309 0.000 2.398 234 D HA 0.078 4.730 4.640 0.021 0.000 0.210 234 D C 1.215 177.664 176.300 0.248 0.000 1.094 234 D CA 0.038 54.267 54.000 0.380 0.000 0.839 234 D CB 0.613 41.617 40.800 0.339 0.000 0.963 234 D HN 0.535 nan 8.370 nan 0.000 0.506 235 G N 1.705 110.648 108.800 0.238 0.000 2.265 235 G HA2 -0.129 3.844 3.960 0.021 0.000 0.240 235 G HA3 -0.129 3.844 3.960 0.021 0.000 0.240 235 G C 0.924 175.962 174.900 0.230 0.000 1.270 235 G CA -0.123 45.089 45.100 0.186 0.000 0.901 235 G HN 0.006 nan 8.290 nan 0.000 0.507 236 E N 1.794 122.080 120.200 0.144 0.000 2.072 236 E HA -0.145 4.218 4.350 0.021 0.000 0.190 236 E C 2.356 179.042 176.600 0.142 0.000 0.982 236 E CA 1.239 57.715 56.400 0.127 0.000 0.803 236 E CB 0.066 29.816 29.700 0.083 0.000 0.755 236 E HN 0.377 nan 8.360 nan 0.000 0.453 237 K N 0.526 120.994 120.400 0.114 0.000 2.211 237 K HA -0.095 4.237 4.320 0.021 0.000 0.203 237 K C 1.802 178.460 176.600 0.097 0.000 1.050 237 K CA 1.440 57.781 56.287 0.090 0.000 0.945 237 K CB -0.170 32.373 32.500 0.072 0.000 0.732 237 K HN 0.327 nan 8.250 nan 0.000 0.451 238 E N -1.071 119.204 120.200 0.125 0.000 2.107 238 E HA -0.085 4.277 4.350 0.021 0.000 0.191 238 E C 2.111 178.753 176.600 0.069 0.000 0.982 238 E CA 1.223 57.675 56.400 0.086 0.000 0.809 238 E CB -0.098 29.639 29.700 0.061 0.000 0.756 238 E HN 0.604 nan 8.360 nan 0.000 0.459 239 H N -0.457 118.650 119.070 0.061 0.000 2.389 239 H HA -0.017 4.553 4.556 0.023 0.000 0.299 239 H C 2.102 177.506 175.328 0.127 0.000 1.081 239 H CA 1.006 57.132 56.048 0.129 0.000 1.345 239 H CB 0.119 29.977 29.762 0.160 0.000 1.393 239 H HN 0.181 nan 8.280 nan 0.000 0.520 240 A N 1.766 124.681 122.820 0.158 0.000 1.877 240 A HA -0.215 4.117 4.320 0.021 0.000 0.216 240 A C 2.219 179.744 177.584 -0.098 0.000 1.186 240 A CA 1.774 53.818 52.037 0.011 0.000 0.620 240 A CB -0.343 18.658 19.000 0.002 0.000 0.822 240 A HN 0.359 nan 8.150 nan 0.000 0.443 241 N N 0.399 119.050 118.700 -0.082 0.000 2.084 241 N HA -0.074 4.679 4.740 0.021 0.000 0.190 241 N C 1.877 177.279 175.510 -0.179 0.000 1.030 241 N CA 1.668 54.604 53.050 -0.190 0.000 0.849 241 N CB -0.679 37.809 38.487 0.002 0.000 1.012 241 N HN 0.455 nan 8.380 nan 0.000 0.423 242 A N 0.989 123.803 122.820 -0.010 0.000 1.908 242 A HA -0.188 4.144 4.320 0.021 0.000 0.218 242 A C 2.161 179.794 177.584 0.081 0.000 1.181 242 A CA 1.706 53.807 52.037 0.106 0.000 0.627 242 A CB -0.513 18.598 19.000 0.184 0.000 0.818 242 A HN 0.321 nan 8.150 nan 0.000 0.445 243 K N -0.513 119.936 120.400 0.082 0.000 2.148 243 K HA -0.180 4.153 4.320 0.021 0.000 0.204 243 K C 2.094 178.577 176.600 -0.195 0.000 1.050 243 K CA 1.577 57.852 56.287 -0.021 0.000 0.942 243 K CB -0.083 32.264 32.500 -0.255 0.000 0.724 243 K HN 0.242 nan 8.250 nan 0.000 0.446 244 K N 1.395 121.618 120.400 -0.294 0.000 2.032 244 K HA -0.122 4.211 4.320 0.021 0.000 0.209 244 K C 1.703 178.121 176.600 -0.304 0.000 1.048 244 K CA 1.707 57.757 56.287 -0.394 0.000 0.927 244 K CB -0.367 31.653 32.500 -0.800 0.000 0.712 244 K HN 0.218 nan 8.250 nan 0.000 0.441 245 I N 0.122 120.503 120.570 -0.315 0.000 2.142 245 I HA -0.270 3.912 4.170 0.021 0.000 0.240 245 I C 2.139 178.142 176.117 -0.191 0.000 1.078 245 I CA 1.227 62.346 61.300 -0.300 0.000 1.343 245 I CB -0.244 37.415 38.000 -0.568 0.000 1.046 245 I HN 0.075 nan 8.210 nan 0.000 0.405 246 L N 0.044 121.210 121.223 -0.096 0.000 2.201 246 L HA -0.162 4.190 4.340 0.021 0.000 0.212 246 L C 2.423 179.237 176.870 -0.093 0.000 1.105 246 L CA 0.896 55.735 54.840 -0.002 0.000 0.775 246 L CB -0.405 41.758 42.059 0.173 0.000 0.913 246 L HN 0.277 nan 8.230 nan 0.000 0.440 247 L N -0.663 120.456 121.223 -0.173 0.000 2.109 247 L HA -0.137 4.215 4.340 0.021 0.000 0.207 247 L C 2.614 179.372 176.870 -0.186 0.000 1.086 247 L CA 1.005 55.686 54.840 -0.266 0.000 0.760 247 L CB -0.416 41.405 42.059 -0.397 0.000 0.910 247 L HN 0.312 nan 8.230 nan 0.000 0.437 248 E N -0.140 119.980 120.200 -0.133 0.000 2.107 248 E HA -0.186 4.177 4.350 0.021 0.000 0.191 248 E C 2.247 178.821 176.600 -0.044 0.000 0.982 248 E CA 1.075 57.450 56.400 -0.041 0.000 0.809 248 E CB -0.094 29.604 29.700 -0.004 0.000 0.756 248 E HN 0.544 nan 8.360 nan 0.000 0.459 249 M N 0.242 119.744 119.600 -0.162 0.000 2.117 249 M HA -0.103 4.389 4.480 0.021 0.000 0.262 249 M C 2.424 178.395 176.300 -0.548 0.000 1.065 249 M CA 1.778 56.902 55.300 -0.293 0.000 1.114 249 M CB -0.550 31.785 32.600 -0.442 0.000 1.361 249 M HN 0.132 nan 8.290 nan 0.000 0.408 250 G N -0.240 108.169 108.800 -0.652 0.000 2.443 250 G HA2 -0.222 3.750 3.960 0.021 0.000 0.219 250 G HA3 -0.222 3.750 3.960 0.021 0.000 0.219 250 G C 1.304 176.194 174.900 -0.017 0.000 1.131 250 G CA 0.916 45.785 45.100 -0.385 0.000 0.775 250 G HN 0.599 nan 8.290 nan 0.000 0.547 251 E N -0.345 119.845 120.200 -0.018 0.000 2.077 251 E HA -0.162 4.200 4.350 0.021 0.000 0.193 251 E C 2.025 178.707 176.600 0.137 0.000 0.989 251 E CA 0.795 57.232 56.400 0.062 0.000 0.800 251 E CB -0.339 29.413 29.700 0.087 0.000 0.746 251 E HN 0.373 nan 8.360 nan 0.000 0.452 252 F N 0.493 120.475 119.950 0.053 0.000 2.134 252 F HA -0.150 4.389 4.527 0.020 0.000 0.299 252 F C 1.893 177.711 175.800 0.030 0.000 1.097 252 F CA 1.472 59.520 58.000 0.080 0.000 1.264 252 F CB -0.466 38.550 39.000 0.026 0.000 1.001 252 F HN 0.125 nan 8.300 nan 0.000 0.479 253 F N 0.905 120.708 119.950 -0.244 0.000 2.269 253 F HA -0.164 4.376 4.527 0.022 0.000 0.301 253 F C 2.364 178.055 175.800 -0.182 0.000 1.082 253 F CA 1.730 59.587 58.000 -0.238 0.000 1.360 253 F CB -0.415 38.595 39.000 0.017 0.000 1.041 253 F HN 0.110 nan 8.300 nan 0.000 0.512 254 Q N 0.645 120.442 119.800 -0.005 0.000 2.163 254 Q HA -0.018 4.334 4.340 0.021 0.000 0.198 254 Q C 2.082 178.032 176.000 -0.083 0.000 0.954 254 Q CA 1.590 57.381 55.803 -0.020 0.000 0.851 254 Q CB -0.395 28.392 28.738 0.081 0.000 0.928 254 Q HN 0.566 nan 8.270 nan 0.000 0.459 255 I N 0.397 120.892 120.570 -0.126 0.000 2.151 255 I HA -0.362 3.820 4.170 0.021 0.000 0.243 255 I C 2.520 178.398 176.117 -0.399 0.000 1.080 255 I CA 1.707 62.832 61.300 -0.292 0.000 1.339 255 I CB -0.317 37.314 38.000 -0.615 0.000 1.039 255 I HN 0.410 nan 8.210 nan 0.000 0.409 256 Q N 0.643 120.098 119.800 -0.575 0.000 2.061 256 Q HA -0.313 4.039 4.340 0.021 0.000 0.204 256 Q C 1.811 177.573 176.000 -0.396 0.000 0.984 256 Q CA 2.421 57.925 55.803 -0.498 0.000 0.846 256 Q CB -0.091 28.240 28.738 -0.677 0.000 0.902 256 Q HN 0.468 nan 8.270 nan 0.000 0.421 257 D N -0.141 120.003 120.400 -0.427 0.000 2.123 257 D HA -0.190 4.462 4.640 0.021 0.000 0.196 257 D C 1.268 177.469 176.300 -0.166 0.000 0.992 257 D CA 1.703 55.521 54.000 -0.302 0.000 0.833 257 D CB 0.009 40.648 40.800 -0.268 0.000 0.954 257 D HN 0.293 nan 8.370 nan 0.000 0.455 258 D N -0.925 119.409 120.400 -0.109 0.000 2.084 258 D HA -0.186 4.467 4.640 0.021 0.000 0.196 258 D C 1.747 178.000 176.300 -0.078 0.000 0.985 258 D CA 0.843 54.822 54.000 -0.035 0.000 0.826 258 D CB -0.808 40.038 40.800 0.077 0.000 0.978 258 D HN 0.356 nan 8.370 nan 0.000 0.456 259 Y N 1.494 121.635 120.300 -0.266 0.000 2.102 259 Y HA -0.215 4.347 4.550 0.020 0.000 0.280 259 Y C 2.090 177.868 175.900 -0.203 0.000 1.178 259 Y CA 1.575 59.476 58.100 -0.332 0.000 1.146 259 Y CB -0.438 37.361 38.460 -1.102 0.000 0.968 259 Y HN -0.066 nan 8.280 nan 0.000 0.504 260 L N -0.026 121.047 121.223 -0.249 0.000 2.376 260 L HA -0.125 4.228 4.340 0.021 0.000 0.219 260 L C 2.003 178.748 176.870 -0.209 0.000 1.133 260 L CA 1.361 56.073 54.840 -0.214 0.000 0.816 260 L CB -0.576 41.422 42.059 -0.101 0.000 0.933 260 L HN 0.284 nan 8.230 nan 0.000 0.449 261 D N 0.379 120.664 120.400 -0.192 0.000 2.123 261 D HA -0.240 4.413 4.640 0.021 0.000 0.196 261 D C 2.024 178.194 176.300 -0.217 0.000 0.992 261 D CA 1.177 55.084 54.000 -0.154 0.000 0.833 261 D CB 0.229 40.966 40.800 -0.106 0.000 0.954 261 D HN 0.125 nan 8.370 nan 0.000 0.455 262 L N -1.379 119.635 121.223 -0.347 0.000 2.253 262 L HA 0.275 4.628 4.340 0.021 0.000 0.205 262 L C 0.866 177.334 176.870 -0.671 0.000 1.078 262 L CA 1.128 55.642 54.840 -0.543 0.000 0.805 262 L CB -0.008 41.611 42.059 -0.734 0.000 0.963 262 L HN 0.068 nan 8.230 nan 0.000 0.459 263 F N -0.731 118.965 119.950 -0.424 0.000 2.654 263 F HA 0.433 4.972 4.527 0.020 0.000 0.303 263 F C 1.135 176.760 175.800 -0.292 0.000 1.099 263 F CA -0.343 57.390 58.000 -0.445 0.000 1.270 263 F CB 0.283 38.742 39.000 -0.901 0.000 1.024 263 F HN 0.049 nan 8.300 nan 0.000 0.548 264 G N -0.011 108.735 108.800 -0.090 0.000 2.389 264 G HA2 0.150 4.122 3.960 0.021 0.000 0.317 264 G HA3 0.150 4.122 3.960 0.021 0.000 0.317 264 G C -1.227 173.672 174.900 -0.003 0.000 1.137 264 G CA -0.352 44.737 45.100 -0.019 0.000 0.870 264 G HN -0.054 nan 8.290 nan 0.000 0.496 265 D N 2.301 122.716 120.400 0.025 0.000 2.382 265 D HA 0.113 4.766 4.640 0.021 0.000 0.259 265 D C -1.019 175.284 176.300 0.006 0.000 1.224 265 D CA -1.930 52.083 54.000 0.021 0.000 0.894 265 D CB 1.842 42.662 40.800 0.033 0.000 1.127 265 D HN 0.073 nan 8.370 nan 0.000 0.487 266 P HA -0.102 nan 4.420 nan 0.000 0.229 266 P C 1.107 178.406 177.300 -0.002 0.000 1.160 266 P CA 0.538 63.632 63.100 -0.009 0.000 0.777 266 P CB 0.065 31.756 31.700 -0.016 0.000 0.814 267 S N -1.279 114.423 115.700 0.004 0.000 2.474 267 S HA -0.039 4.444 4.470 0.021 0.000 0.235 267 S C 1.780 176.386 174.600 0.009 0.000 0.997 267 S CA 0.811 59.016 58.200 0.007 0.000 0.949 267 S CB -1.355 61.851 63.200 0.010 0.000 0.766 267 S HN -0.008 nan 8.310 nan 0.000 0.517 268 V N 2.458 122.379 119.914 0.012 0.000 2.391 268 V HA -0.058 4.075 4.120 0.021 0.000 0.237 268 V C 3.123 179.222 176.094 0.008 0.000 1.046 268 V CA 1.689 63.997 62.300 0.015 0.000 1.053 268 V CB -1.407 30.431 31.823 0.025 0.000 0.704 268 V HN 0.741 nan 8.190 nan 0.000 0.475 269 T N -0.946 113.610 114.554 0.002 0.000 2.803 269 T HA -0.051 4.311 4.350 0.021 0.000 0.269 269 T C 1.699 176.396 174.700 -0.005 0.000 1.052 269 T CA 1.704 63.800 62.100 -0.006 0.000 1.136 269 T CB -0.594 68.262 68.868 -0.020 0.000 0.864 269 T HN 1.301 nan 8.240 nan 0.000 0.467 270 G N 1.987 110.784 108.800 -0.004 0.000 2.148 270 G HA2 -0.272 3.701 3.960 0.021 0.000 0.254 270 G HA3 -0.272 3.701 3.960 0.021 0.000 0.254 270 G C -0.079 174.823 174.900 0.003 0.000 0.981 270 G CA 0.519 45.618 45.100 -0.002 0.000 0.670 270 G HN 1.065 nan 8.290 nan 0.000 0.528 271 K N -0.520 119.880 120.400 0.000 0.000 2.501 271 K HA 0.737 5.069 4.320 0.021 0.000 0.252 271 K C -0.493 176.103 176.600 -0.008 0.000 0.934 271 K CA -1.442 54.848 56.287 0.006 0.000 0.797 271 K CB 2.000 34.511 32.500 0.018 0.000 1.270 271 K HN -0.058 nan 8.250 nan 0.000 0.431 272 I N 2.215 122.782 120.570 -0.005 0.000 2.529 272 I HA 0.179 4.361 4.170 0.021 0.000 0.284 272 I C 0.947 177.050 176.117 -0.024 0.000 1.082 272 I CA 0.171 61.459 61.300 -0.020 0.000 1.406 272 I CB 0.779 38.769 38.000 -0.017 0.000 1.405 272 I HN 0.880 nan 8.210 nan 0.000 0.548 273 G N 3.276 112.048 108.800 -0.048 0.000 2.395 273 G HA2 0.436 4.408 3.960 0.021 0.000 0.283 273 G HA3 0.436 4.408 3.960 0.021 0.000 0.283 273 G C 0.444 175.310 174.900 -0.056 0.000 1.178 273 G CA -0.144 44.921 45.100 -0.058 0.000 0.837 273 G HN 0.753 nan 8.290 nan 0.000 0.518 274 T N -1.494 113.032 114.554 -0.046 0.000 3.209 274 T HA 0.156 4.518 4.350 0.021 0.000 0.295 274 T C 0.744 175.404 174.700 -0.066 0.000 0.977 274 T CA -0.028 62.043 62.100 -0.049 0.000 0.922 274 T CB 0.464 69.321 68.868 -0.018 0.000 1.152 274 T HN 0.254 nan 8.240 nan 0.000 0.527 275 D N 2.233 122.596 120.400 -0.061 0.000 2.092 275 D HA 0.006 4.658 4.640 0.021 0.000 0.193 275 D C 1.860 178.083 176.300 -0.128 0.000 0.994 275 D CA 1.122 55.093 54.000 -0.048 0.000 0.828 275 D CB -0.174 40.624 40.800 -0.002 0.000 0.963 275 D HN 0.451 nan 8.370 nan 0.000 0.450 276 I N 1.332 121.800 120.570 -0.171 0.000 2.142 276 I HA -0.276 3.906 4.170 0.021 0.000 0.240 276 I C 2.486 178.313 176.117 -0.482 0.000 1.078 276 I CA 0.967 62.005 61.300 -0.437 0.000 1.343 276 I CB -0.445 37.419 38.000 -0.226 0.000 1.046 276 I HN 0.065 nan 8.210 nan 0.000 0.405 277 Q N 0.279 119.925 119.800 -0.256 0.000 2.226 277 Q HA -0.213 4.139 4.340 0.021 0.000 0.204 277 Q C 0.827 176.723 176.000 -0.173 0.000 0.975 277 Q CA 1.520 57.205 55.803 -0.197 0.000 0.866 277 Q CB -0.788 27.880 28.738 -0.117 0.000 0.915 277 Q HN 0.480 nan 8.270 nan 0.000 0.440 278 D N 1.085 121.395 120.400 -0.151 0.000 2.340 278 D HA -0.004 4.649 4.640 0.021 0.000 0.220 278 D C -0.213 176.038 176.300 -0.082 0.000 1.039 278 D CA 0.151 54.101 54.000 -0.084 0.000 0.866 278 D CB -0.456 40.320 40.800 -0.040 0.000 0.913 278 D HN 0.245 nan 8.370 nan 0.000 0.523 279 N N 1.343 119.914 118.700 -0.214 0.000 2.641 279 N HA -0.188 4.564 4.740 0.021 0.000 0.267 279 N C -1.115 174.492 175.510 0.163 0.000 1.087 279 N CA 0.489 53.471 53.050 -0.115 0.000 0.731 279 N CB -0.531 37.976 38.487 0.033 0.000 0.886 279 N HN -0.024 nan 8.380 nan 0.000 0.547 280 K N 0.631 121.108 120.400 0.128 0.000 2.208 280 K HA 0.390 4.722 4.320 0.021 0.000 0.247 280 K C -0.121 176.400 176.600 -0.131 0.000 0.953 280 K CA -0.616 55.716 56.287 0.075 0.000 0.837 280 K CB 1.640 34.161 32.500 0.036 0.000 1.131 280 K HN 0.317 nan 8.250 nan 0.000 0.431 281 C N 2.588 121.716 119.300 -0.286 0.000 2.756 281 C HA 0.184 4.657 4.460 0.021 0.000 0.504 281 C C 0.708 175.564 174.990 -0.223 0.000 1.028 281 C CA 0.041 58.659 59.018 -0.667 0.000 1.167 281 C CB -1.982 25.612 27.740 -0.243 0.000 1.444 281 C HN 0.571 nan 8.230 nan 0.000 0.577 282 S N 1.562 117.106 115.700 -0.260 0.000 2.617 282 S HA 0.194 4.676 4.470 0.021 0.000 0.269 282 S C 0.542 174.953 174.600 -0.315 0.000 1.292 282 S CA -0.516 57.630 58.200 -0.090 0.000 1.010 282 S CB 0.455 63.639 63.200 -0.027 0.000 0.944 282 S HN 0.902 nan 8.310 nan 0.000 0.536 283 W N 3.507 124.462 121.300 -0.576 0.000 2.358 283 W HA -0.126 4.547 4.660 0.021 0.000 0.303 283 W C 1.535 177.738 176.519 -0.527 0.000 1.208 283 W CA 1.307 58.117 57.345 -0.892 0.000 1.274 283 W CB -0.501 28.567 29.460 -0.654 0.000 1.138 283 W HN 0.697 nan 8.180 nan 0.000 0.515 284 L N -0.465 120.591 121.223 -0.279 0.000 2.043 284 L HA -0.274 4.079 4.340 0.021 0.000 0.212 284 L C 2.422 178.872 176.870 -0.701 0.000 1.075 284 L CA 1.596 56.115 54.840 -0.535 0.000 0.752 284 L CB -1.433 40.329 42.059 -0.494 0.000 0.891 284 L HN -0.038 nan 8.230 nan 0.000 0.432 285 V N -0.924 118.715 119.914 -0.460 0.000 2.488 285 V HA -0.170 3.962 4.120 0.021 0.000 0.246 285 V C 2.342 178.253 176.094 -0.305 0.000 1.046 285 V CA 1.136 63.246 62.300 -0.316 0.000 1.053 285 V CB 0.523 32.137 31.823 -0.347 0.000 0.679 285 V HN 0.155 nan 8.190 nan 0.000 0.458 286 V N 0.088 119.763 119.914 -0.400 0.000 2.255 286 V HA -0.282 3.850 4.120 0.021 0.000 0.247 286 V C 2.655 178.518 176.094 -0.385 0.000 1.051 286 V CA 2.278 64.381 62.300 -0.330 0.000 1.018 286 V CB -0.744 30.830 31.823 -0.415 0.000 0.641 286 V HN 0.532 nan 8.190 nan 0.000 0.445 287 Q N -1.076 118.331 119.800 -0.655 0.000 2.096 287 Q HA -0.238 4.114 4.340 0.021 0.000 0.204 287 Q C 2.422 178.198 176.000 -0.374 0.000 0.982 287 Q CA 2.065 57.485 55.803 -0.637 0.000 0.850 287 Q CB -1.327 26.746 28.738 -1.109 0.000 0.901 287 Q HN 0.751 nan 8.270 nan 0.000 0.422 288 C N 0.511 119.607 119.300 -0.340 0.000 2.413 288 C HA -0.121 4.352 4.460 0.021 0.000 0.277 288 C C 2.783 177.731 174.990 -0.070 0.000 1.228 288 C CA 0.589 59.524 59.018 -0.137 0.000 1.731 288 C CB -1.148 26.588 27.740 -0.005 0.000 2.042 288 C HN 0.498 nan 8.230 nan 0.000 0.468 289 L N 0.846 122.021 121.223 -0.080 0.000 2.187 289 L HA -0.179 4.173 4.340 0.021 0.000 0.213 289 L C 2.742 179.617 176.870 0.008 0.000 1.100 289 L CA 1.983 56.817 54.840 -0.009 0.000 0.765 289 L CB -0.511 41.558 42.059 0.016 0.000 0.904 289 L HN 0.653 nan 8.230 nan 0.000 0.437 290 Q N -1.044 118.726 119.800 -0.050 0.000 2.360 290 Q HA 0.005 4.357 4.340 0.021 0.000 0.202 290 Q C 1.486 177.468 176.000 -0.030 0.000 0.915 290 Q CA 0.188 55.970 55.803 -0.035 0.000 0.943 290 Q CB 0.289 28.991 28.738 -0.059 0.000 1.064 290 Q HN 0.373 nan 8.270 nan 0.000 0.511 291 R N -0.098 120.385 120.500 -0.029 0.000 2.487 291 R HA 0.363 4.715 4.340 0.021 0.000 0.272 291 R C 0.018 176.326 176.300 0.013 0.000 0.928 291 R CA 0.304 56.396 56.100 -0.013 0.000 1.077 291 R CB 1.088 31.371 30.300 -0.028 0.000 1.265 291 R HN 0.170 nan 8.270 nan 0.000 0.537 292 A N 1.712 124.551 122.820 0.031 0.000 2.388 292 A HA 0.283 4.616 4.320 0.021 0.000 0.257 292 A C 0.576 178.196 177.584 0.061 0.000 1.095 292 A CA -0.231 51.839 52.037 0.055 0.000 0.791 292 A CB 0.233 19.280 19.000 0.077 0.000 1.029 292 A HN 0.275 nan 8.150 nan 0.000 0.489 293 T N 0.813 115.399 114.554 0.053 0.000 2.813 293 T HA 0.315 4.677 4.350 0.021 0.000 0.297 293 T C -1.429 173.312 174.700 0.070 0.000 1.036 293 T CA -0.843 61.284 62.100 0.045 0.000 1.044 293 T CB 0.482 69.371 68.868 0.034 0.000 0.993 293 T HN 0.463 nan 8.240 nan 0.000 0.535 294 P HA -0.144 nan 4.420 nan 0.000 0.215 294 P C 1.683 179.030 177.300 0.080 0.000 1.157 294 P CA 2.185 65.306 63.100 0.036 0.000 0.874 294 P CB -0.434 31.258 31.700 -0.012 0.000 0.790 295 E N 0.761 120.994 120.200 0.055 0.000 2.118 295 E HA -0.255 4.107 4.350 0.021 0.000 0.195 295 E C 2.096 178.738 176.600 0.070 0.000 0.992 295 E CA 1.631 58.064 56.400 0.055 0.000 0.804 295 E CB -1.526 28.195 29.700 0.034 0.000 0.741 295 E HN 0.458 nan 8.360 nan 0.000 0.458 296 Q N -1.905 117.939 119.800 0.073 0.000 2.123 296 Q HA -0.038 4.315 4.340 0.021 0.000 0.199 296 Q C 2.144 178.186 176.000 0.070 0.000 0.966 296 Q CA 1.176 57.016 55.803 0.060 0.000 0.845 296 Q CB -0.252 28.518 28.738 0.054 0.000 0.907 296 Q HN 0.782 nan 8.270 nan 0.000 0.439 297 Y N 1.565 121.860 120.300 -0.009 0.000 2.139 297 Y HA -0.340 4.222 4.550 0.021 0.000 0.282 297 Y C 2.262 178.153 175.900 -0.016 0.000 1.179 297 Y CA 1.659 59.750 58.100 -0.016 0.000 1.161 297 Y CB 0.168 38.616 38.460 -0.020 0.000 0.970 297 Y HN 0.097 nan 8.280 nan 0.000 0.511 298 Q N 0.109 120.034 119.800 0.208 0.000 2.172 298 Q HA -0.127 4.226 4.340 0.021 0.000 0.200 298 Q C 2.428 178.440 176.000 0.021 0.000 0.964 298 Q CA 1.565 57.442 55.803 0.124 0.000 0.855 298 Q CB -0.194 28.613 28.738 0.116 0.000 0.918 298 Q HN 0.642 nan 8.270 nan 0.000 0.444 299 I N 0.255 120.829 120.570 0.006 0.000 2.226 299 I HA -0.281 3.901 4.170 0.021 0.000 0.245 299 I C 2.210 178.298 176.117 -0.048 0.000 1.100 299 I CA 0.774 62.063 61.300 -0.018 0.000 1.374 299 I CB -0.338 37.652 38.000 -0.017 0.000 1.057 299 I HN 0.171 nan 8.210 nan 0.000 0.413 300 L N 1.154 122.320 121.223 -0.096 0.000 2.027 300 L HA -0.188 4.164 4.340 0.021 0.000 0.206 300 L C 2.689 179.487 176.870 -0.120 0.000 1.074 300 L CA 1.836 56.595 54.840 -0.135 0.000 0.745 300 L CB -0.825 41.087 42.059 -0.246 0.000 0.898 300 L HN -0.009 nan 8.230 nan 0.000 0.433 301 K N -0.183 120.098 120.400 -0.198 0.000 2.009 301 K HA -0.191 4.142 4.320 0.021 0.000 0.210 301 K C 2.357 178.939 176.600 -0.029 0.000 1.049 301 K CA 1.687 57.893 56.287 -0.134 0.000 0.929 301 K CB -0.808 31.645 32.500 -0.077 0.000 0.714 301 K HN 0.667 nan 8.250 nan 0.000 0.440 302 E N 0.553 120.744 120.200 -0.015 0.000 2.265 302 E HA -0.129 4.233 4.350 0.021 0.000 0.196 302 E C 1.668 178.270 176.600 0.003 0.000 0.996 302 E CA 1.748 58.149 56.400 0.001 0.000 0.832 302 E CB -0.482 29.220 29.700 0.002 0.000 0.756 302 E HN 0.676 nan 8.360 nan 0.000 0.491 303 N N -2.199 116.507 118.700 0.010 0.000 2.239 303 N HA 0.080 4.832 4.740 0.021 0.000 0.208 303 N C -0.309 175.231 175.510 0.051 0.000 1.200 303 N CA -0.248 52.809 53.050 0.012 0.000 0.895 303 N CB 0.478 38.957 38.487 -0.013 0.000 1.085 303 N HN 0.402 nan 8.380 nan 0.000 0.500 304 Y N 1.697 121.958 120.300 -0.064 0.000 2.326 304 Y HA 0.371 4.933 4.550 0.020 0.000 0.333 304 Y C 1.382 177.276 175.900 -0.010 0.000 1.240 304 Y CA 0.658 58.737 58.100 -0.036 0.000 1.365 304 Y CB 0.652 39.111 38.460 -0.002 0.000 1.289 304 Y HN 0.322 nan 8.280 nan 0.000 0.548 305 G N 3.973 112.488 108.800 -0.476 0.000 2.295 305 G HA2 -0.220 3.752 3.960 0.021 0.000 0.287 305 G HA3 -0.220 3.752 3.960 0.021 0.000 0.287 305 G C -0.657 174.159 174.900 -0.139 0.000 1.055 305 G CA 0.348 45.268 45.100 -0.300 0.000 0.922 305 G HN 0.649 nan 8.290 nan 0.000 0.503 306 Q N -1.550 118.168 119.800 -0.137 0.000 2.379 306 Q HA 0.511 4.863 4.340 0.021 0.000 0.278 306 Q C 0.343 176.292 176.000 -0.086 0.000 1.068 306 Q CA -1.026 54.727 55.803 -0.082 0.000 0.816 306 Q CB 1.772 30.480 28.738 -0.051 0.000 1.387 306 Q HN 0.039 nan 8.270 nan 0.000 0.413 307 K N 0.306 120.669 120.400 -0.062 0.000 2.487 307 K HA 0.050 4.382 4.320 0.021 0.000 0.192 307 K C -0.533 176.038 176.600 -0.048 0.000 1.027 307 K CA 0.392 56.647 56.287 -0.055 0.000 1.054 307 K CB -0.153 32.325 32.500 -0.038 0.000 0.824 307 K HN 0.483 nan 8.250 nan 0.000 0.510 308 E N 0.170 120.341 120.200 -0.047 0.000 2.152 308 E HA 0.373 4.735 4.350 0.021 0.000 0.285 308 E C 1.103 177.675 176.600 -0.048 0.000 1.043 308 E CA 0.251 56.627 56.400 -0.041 0.000 0.839 308 E CB 1.251 30.930 29.700 -0.034 0.000 1.069 308 E HN 0.182 nan 8.360 nan 0.000 0.399 309 A N 4.190 126.983 122.820 -0.044 0.000 1.927 309 A HA -0.351 3.981 4.320 0.021 0.000 0.220 309 A C 1.897 179.452 177.584 -0.049 0.000 1.185 309 A CA 2.323 54.331 52.037 -0.048 0.000 0.639 309 A CB -0.538 18.438 19.000 -0.039 0.000 0.820 309 A HN 0.746 nan 8.150 nan 0.000 0.451 310 E N 0.094 120.270 120.200 -0.040 0.000 2.204 310 E HA -0.139 4.224 4.350 0.021 0.000 0.194 310 E C 1.787 178.361 176.600 -0.043 0.000 0.989 310 E CA 1.424 57.802 56.400 -0.037 0.000 0.824 310 E CB -0.244 29.440 29.700 -0.027 0.000 0.756 310 E HN 0.604 nan 8.360 nan 0.000 0.477 311 K N 0.748 121.120 120.400 -0.046 0.000 2.025 311 K HA -0.057 4.276 4.320 0.021 0.000 0.207 311 K C 2.226 178.784 176.600 -0.070 0.000 1.049 311 K CA 1.463 57.720 56.287 -0.050 0.000 0.933 311 K CB -0.310 32.162 32.500 -0.046 0.000 0.714 311 K HN 0.076 nan 8.250 nan 0.000 0.438 312 V N 1.733 121.597 119.914 -0.083 0.000 2.380 312 V HA -0.284 3.848 4.120 0.021 0.000 0.251 312 V C 2.440 178.463 176.094 -0.119 0.000 1.063 312 V CA 2.108 64.343 62.300 -0.109 0.000 1.055 312 V CB -0.816 30.944 31.823 -0.106 0.000 0.657 312 V HN 0.355 nan 8.190 nan 0.000 0.455 313 A N -0.182 122.584 122.820 -0.091 0.000 1.930 313 A HA -0.192 4.141 4.320 0.021 0.000 0.217 313 A C 2.385 179.919 177.584 -0.084 0.000 1.175 313 A CA 1.620 53.609 52.037 -0.080 0.000 0.627 313 A CB -0.455 18.513 19.000 -0.053 0.000 0.815 313 A HN 0.511 nan 8.150 nan 0.000 0.443 314 R N -0.711 119.741 120.500 -0.080 0.000 2.096 314 R HA -0.076 4.276 4.340 0.021 0.000 0.235 314 R C 2.003 178.226 176.300 -0.129 0.000 1.127 314 R CA 1.436 57.489 56.100 -0.078 0.000 0.968 314 R CB -0.484 29.781 30.300 -0.059 0.000 0.861 314 R HN 0.396 nan 8.270 nan 0.000 0.440 315 V N 1.312 121.110 119.914 -0.193 0.000 2.307 315 V HA -0.245 3.887 4.120 0.021 0.000 0.245 315 V C 2.356 178.090 176.094 -0.600 0.000 1.045 315 V CA 1.668 63.736 62.300 -0.386 0.000 1.024 315 V CB -0.454 31.173 31.823 -0.327 0.000 0.651 315 V HN 0.300 nan 8.190 nan 0.000 0.449 316 K N 0.269 120.434 120.400 -0.393 0.000 2.160 316 K HA -0.215 4.117 4.320 0.021 0.000 0.206 316 K C 2.019 178.607 176.600 -0.021 0.000 1.047 316 K CA 1.733 57.882 56.287 -0.230 0.000 0.930 316 K CB -0.235 32.169 32.500 -0.160 0.000 0.720 316 K HN 0.461 nan 8.250 nan 0.000 0.450 317 A N 0.713 123.506 122.820 -0.046 0.000 1.975 317 A HA -0.038 4.294 4.320 0.021 0.000 0.215 317 A C 1.905 179.513 177.584 0.040 0.000 1.170 317 A CA 0.577 52.631 52.037 0.027 0.000 0.656 317 A CB -0.349 18.652 19.000 0.003 0.000 0.821 317 A HN 0.345 nan 8.150 nan 0.000 0.449 318 L N -0.782 120.427 121.223 -0.023 0.000 2.046 318 L HA -0.143 4.210 4.340 0.021 0.000 0.208 318 L C 2.223 179.196 176.870 0.172 0.000 1.077 318 L CA 1.807 56.661 54.840 0.024 0.000 0.747 318 L CB -0.908 41.124 42.059 -0.044 0.000 0.896 318 L HN 0.558 nan 8.230 nan 0.000 0.432 319 Y N -0.032 120.319 120.300 0.085 0.000 2.114 319 Y HA -0.284 4.278 4.550 0.021 0.000 0.284 319 Y C 2.567 178.567 175.900 0.167 0.000 1.143 319 Y CA 1.159 59.346 58.100 0.144 0.000 1.135 319 Y CB -0.235 38.372 38.460 0.245 0.000 0.980 319 Y HN 0.292 nan 8.280 nan 0.000 0.499 320 E N -0.039 120.386 120.200 0.376 0.000 2.118 320 E HA -0.229 4.134 4.350 0.021 0.000 0.195 320 E C 2.157 178.832 176.600 0.126 0.000 0.992 320 E CA 1.438 57.964 56.400 0.210 0.000 0.804 320 E CB -0.161 29.659 29.700 0.200 0.000 0.741 320 E HN 0.273 nan 8.360 nan 0.000 0.458 321 E N 0.683 120.954 120.200 0.117 0.000 2.204 321 E HA -0.122 4.241 4.350 0.021 0.000 0.195 321 E C 1.818 178.463 176.600 0.075 0.000 0.990 321 E CA 0.615 57.062 56.400 0.079 0.000 0.821 321 E CB -0.281 29.457 29.700 0.063 0.000 0.750 321 E HN 0.353 nan 8.360 nan 0.000 0.477 322 L N 0.220 121.502 121.223 0.099 0.000 2.558 322 L HA 0.145 4.498 4.340 0.021 0.000 0.225 322 L C 0.209 177.115 176.870 0.059 0.000 1.128 322 L CA 0.556 55.441 54.840 0.074 0.000 0.868 322 L CB 0.003 42.113 42.059 0.083 0.000 1.006 322 L HN 0.165 nan 8.230 nan 0.000 0.454 323 D N -0.099 120.342 120.400 0.069 0.000 2.800 323 D HA -0.170 4.483 4.640 0.021 0.000 0.248 323 D C 0.829 177.163 176.300 0.058 0.000 1.091 323 D CA 0.460 54.490 54.000 0.050 0.000 0.746 323 D CB -1.256 39.567 40.800 0.039 0.000 1.062 323 D HN 0.234 nan 8.370 nan 0.000 0.431 324 L N -0.691 120.576 121.223 0.073 0.000 2.162 324 L HA -0.004 4.349 4.340 0.021 0.000 0.205 324 L C -0.490 176.494 176.870 0.190 0.000 1.086 324 L CA 0.634 55.539 54.840 0.108 0.000 0.778 324 L CB -1.027 41.082 42.059 0.083 0.000 0.928 324 L HN 0.096 nan 8.230 nan 0.000 0.446 325 P HA -0.174 nan 4.420 nan 0.000 0.217 325 P C 1.431 178.796 177.300 0.110 0.000 1.148 325 P CA 1.667 64.819 63.100 0.087 0.000 0.828 325 P CB 0.054 31.639 31.700 -0.191 0.000 0.783 326 A N -0.914 121.950 122.820 0.074 0.000 1.968 326 A HA -0.087 4.245 4.320 0.021 0.000 0.217 326 A C 2.286 179.932 177.584 0.102 0.000 1.169 326 A CA 1.372 53.447 52.037 0.064 0.000 0.638 326 A CB -1.459 17.567 19.000 0.043 0.000 0.812 326 A HN 0.047 nan 8.150 nan 0.000 0.446 327 V N -1.254 118.762 119.914 0.169 0.000 2.407 327 V HA -0.161 3.971 4.120 0.021 0.000 0.245 327 V C 2.209 178.534 176.094 0.385 0.000 1.041 327 V CA 1.764 64.208 62.300 0.240 0.000 1.040 327 V CB -0.891 31.057 31.823 0.208 0.000 0.671 327 V HN 0.637 nan 8.190 nan 0.000 0.455 328 F N 0.781 120.903 119.950 0.287 0.000 2.091 328 F HA -0.243 4.296 4.527 0.020 0.000 0.299 328 F C 2.046 177.822 175.800 -0.041 0.000 1.103 328 F CA 2.028 60.046 58.000 0.030 0.000 1.228 328 F CB -0.412 38.402 39.000 -0.310 0.000 0.984 328 F HN 0.141 nan 8.300 nan 0.000 0.477 329 L N 0.552 121.674 121.223 -0.167 0.000 2.046 329 L HA -0.184 4.168 4.340 0.021 0.000 0.208 329 L C 2.422 179.176 176.870 -0.192 0.000 1.077 329 L CA 2.115 56.806 54.840 -0.249 0.000 0.747 329 L CB -1.187 40.824 42.059 -0.081 0.000 0.896 329 L HN 0.337 nan 8.230 nan 0.000 0.432 330 Q N -1.586 118.175 119.800 -0.066 0.000 2.079 330 Q HA -0.281 4.072 4.340 0.021 0.000 0.200 330 Q C 2.212 178.186 176.000 -0.043 0.000 0.974 330 Q CA 2.099 57.880 55.803 -0.037 0.000 0.840 330 Q CB -0.673 28.081 28.738 0.027 0.000 0.898 330 Q HN 0.636 nan 8.270 nan 0.000 0.430 331 Y N 0.920 121.163 120.300 -0.095 0.000 2.207 331 Y HA -0.244 4.318 4.550 0.020 0.000 0.287 331 Y C 2.083 177.894 175.900 -0.149 0.000 1.156 331 Y CA 2.231 60.285 58.100 -0.075 0.000 1.182 331 Y CB -0.138 38.312 38.460 -0.018 0.000 0.979 331 Y HN 0.341 nan 8.280 nan 0.000 0.521 332 E N -0.137 119.900 120.200 -0.272 0.000 2.085 332 E HA -0.274 4.089 4.350 0.021 0.000 0.194 332 E C 1.925 178.361 176.600 -0.273 0.000 0.994 332 E CA 1.616 57.871 56.400 -0.242 0.000 0.801 332 E CB -0.073 29.393 29.700 -0.390 0.000 0.743 332 E HN 0.561 nan 8.360 nan 0.000 0.453 333 E N 0.474 120.525 120.200 -0.248 0.000 2.047 333 E HA -0.165 4.197 4.350 0.021 0.000 0.191 333 E C 1.678 178.164 176.600 -0.189 0.000 0.987 333 E CA 1.591 57.864 56.400 -0.210 0.000 0.799 333 E CB 0.069 29.674 29.700 -0.158 0.000 0.752 333 E HN 0.309 nan 8.360 nan 0.000 0.449 334 D N -0.806 119.460 120.400 -0.223 0.000 2.149 334 D HA -0.116 4.537 4.640 0.021 0.000 0.201 334 D C 1.998 178.133 176.300 -0.275 0.000 0.972 334 D CA 1.258 55.130 54.000 -0.213 0.000 0.835 334 D CB -0.419 40.268 40.800 -0.188 0.000 0.966 334 D HN 0.148 nan 8.370 nan 0.000 0.476 335 S N -0.072 115.354 115.700 -0.456 0.000 2.368 335 S HA -0.230 4.252 4.470 0.021 0.000 0.224 335 S C 2.184 176.611 174.600 -0.288 0.000 1.029 335 S CA 0.612 58.585 58.200 -0.378 0.000 0.988 335 S CB -0.646 62.269 63.200 -0.476 0.000 0.838 335 S HN 0.280 nan 8.310 nan 0.000 0.462 336 Y N 2.494 122.430 120.300 -0.607 0.000 2.081 336 Y HA -0.151 4.412 4.550 0.021 0.000 0.280 336 Y C 2.656 178.259 175.900 -0.495 0.000 1.163 336 Y CA 2.023 59.602 58.100 -0.870 0.000 1.135 336 Y CB -0.881 37.012 38.460 -0.944 0.000 0.970 336 Y HN 0.354 nan 8.280 nan 0.000 0.498 337 S N -1.048 114.500 115.700 -0.253 0.000 2.370 337 S HA -0.287 4.195 4.470 0.021 0.000 0.226 337 S C 1.787 176.250 174.600 -0.229 0.000 1.033 337 S CA 1.610 59.672 58.200 -0.231 0.000 1.011 337 S CB -0.686 62.448 63.200 -0.109 0.000 0.852 337 S HN 0.744 nan 8.310 nan 0.000 0.457 338 H N 1.451 120.362 119.070 -0.265 0.000 2.326 338 H HA 0.030 4.598 4.556 0.021 0.000 0.301 338 H C 1.796 176.987 175.328 -0.229 0.000 1.081 338 H CA 1.428 57.352 56.048 -0.208 0.000 1.334 338 H CB -0.323 29.340 29.762 -0.165 0.000 1.385 338 H HN 0.190 nan 8.280 nan 0.000 0.504 339 I N 0.310 120.643 120.570 -0.395 0.000 2.208 339 I HA -0.254 3.928 4.170 0.021 0.000 0.245 339 I C 2.133 177.983 176.117 -0.445 0.000 1.097 339 I CA 1.178 62.221 61.300 -0.427 0.000 1.363 339 I CB -0.973 36.824 38.000 -0.339 0.000 1.051 339 I HN 0.415 nan 8.210 nan 0.000 0.413 340 M N 0.033 119.328 119.600 -0.510 0.000 2.254 340 M HA -0.048 4.444 4.480 0.021 0.000 0.265 340 M C 2.413 178.517 176.300 -0.326 0.000 1.066 340 M CA 1.477 56.511 55.300 -0.443 0.000 1.123 340 M CB -1.246 31.031 32.600 -0.539 0.000 1.388 340 M HN 0.261 nan 8.290 nan 0.000 0.425 341 A N 0.298 122.931 122.820 -0.312 0.000 1.930 341 A HA -0.089 4.243 4.320 0.021 0.000 0.217 341 A C 2.271 179.689 177.584 -0.277 0.000 1.175 341 A CA 1.137 53.022 52.037 -0.253 0.000 0.627 341 A CB -0.791 18.091 19.000 -0.197 0.000 0.815 341 A HN 0.451 nan 8.150 nan 0.000 0.443 342 L N -0.748 120.274 121.223 -0.334 0.000 2.156 342 L HA -0.102 4.251 4.340 0.021 0.000 0.208 342 L C 2.368 179.103 176.870 -0.225 0.000 1.095 342 L CA 0.828 55.518 54.840 -0.249 0.000 0.770 342 L CB -0.366 41.522 42.059 -0.285 0.000 0.914 342 L HN 0.368 nan 8.230 nan 0.000 0.439 343 I N -0.549 119.845 120.570 -0.294 0.000 2.226 343 I HA -0.285 3.897 4.170 0.021 0.000 0.245 343 I C 2.717 178.709 176.117 -0.209 0.000 1.100 343 I CA 1.064 62.187 61.300 -0.295 0.000 1.374 343 I CB -0.252 37.602 38.000 -0.243 0.000 1.057 343 I HN 0.140 nan 8.210 nan 0.000 0.413 344 E N 0.020 120.098 120.200 -0.204 0.000 2.033 344 E HA -0.352 4.010 4.350 0.021 0.000 0.199 344 E C 1.986 178.461 176.600 -0.207 0.000 1.011 344 E CA 1.806 58.100 56.400 -0.177 0.000 0.815 344 E CB -0.560 29.036 29.700 -0.173 0.000 0.755 344 E HN 0.619 nan 8.360 nan 0.000 0.451 345 Q N -1.620 117.999 119.800 -0.301 0.000 2.050 345 Q HA -0.142 4.210 4.340 0.021 0.000 0.202 345 Q C 1.527 177.252 176.000 -0.458 0.000 0.980 345 Q CA 1.900 57.418 55.803 -0.475 0.000 0.840 345 Q CB -0.050 28.215 28.738 -0.788 0.000 0.898 345 Q HN 0.648 nan 8.270 nan 0.000 0.424 346 Y N -2.058 118.133 120.300 -0.181 0.000 2.500 346 Y HA 0.373 4.936 4.550 0.021 0.000 0.246 346 Y C 1.693 177.480 175.900 -0.187 0.000 1.146 346 Y CA -0.107 57.885 58.100 -0.181 0.000 1.230 346 Y CB 0.660 38.983 38.460 -0.229 0.000 1.214 346 Y HN 0.206 nan 8.280 nan 0.000 0.526 347 A N 1.110 123.895 122.820 -0.059 0.000 1.897 347 A HA 0.178 4.510 4.320 0.021 0.000 0.215 347 A C 1.576 179.241 177.584 0.135 0.000 1.181 347 A CA 0.732 52.797 52.037 0.047 0.000 0.620 347 A CB -0.864 18.203 19.000 0.113 0.000 0.821 347 A HN 0.229 nan 8.150 nan 0.000 0.443 348 A N 0.679 123.532 122.820 0.055 0.000 2.540 348 A HA 0.404 4.737 4.320 0.021 0.000 0.239 348 A C -1.127 176.486 177.584 0.048 0.000 1.061 348 A CA -0.231 51.830 52.037 0.039 0.000 0.758 348 A CB -0.137 18.866 19.000 0.005 0.000 0.991 348 A HN 0.344 nan 8.150 nan 0.000 0.502 349 P HA 0.212 nan 4.420 nan 0.000 0.258 349 P C -0.283 177.024 177.300 0.011 0.000 1.416 349 P CA 0.016 63.126 63.100 0.017 0.000 0.927 349 P CB -0.062 31.642 31.700 0.008 0.000 1.444 350 L N 1.229 122.476 121.223 0.039 0.000 2.417 350 L HA 0.296 4.648 4.340 0.021 0.000 0.268 350 L C -1.987 174.888 176.870 0.008 0.000 1.158 350 L CA -2.235 52.609 54.840 0.006 0.000 0.819 350 L CB -0.336 41.736 42.059 0.023 0.000 1.112 350 L HN -0.200 nan 8.230 nan 0.000 0.458 351 P HA 0.088 nan 4.420 nan 0.000 0.267 351 P C -2.122 175.163 177.300 -0.025 0.000 1.209 351 P CA -1.076 61.992 63.100 -0.054 0.000 0.763 351 P CB 0.219 31.862 31.700 -0.096 0.000 0.816 352 P HA -0.226 nan 4.420 nan 0.000 0.217 352 P C 1.304 178.631 177.300 0.044 0.000 1.148 352 P CA 1.686 64.851 63.100 0.109 0.000 0.828 352 P CB -0.292 31.436 31.700 0.048 0.000 0.783 353 A N -0.603 122.200 122.820 -0.028 0.000 2.032 353 A HA -0.208 4.124 4.320 0.021 0.000 0.221 353 A C 2.303 179.822 177.584 -0.109 0.000 1.165 353 A CA 1.785 53.790 52.037 -0.054 0.000 0.645 353 A CB -1.763 17.199 19.000 -0.063 0.000 0.807 353 A HN 0.068 nan 8.150 nan 0.000 0.453 354 V N -1.358 118.422 119.914 -0.222 0.000 2.255 354 V HA -0.284 3.848 4.120 0.021 0.000 0.247 354 V C 2.275 178.142 176.094 -0.378 0.000 1.051 354 V CA 2.367 64.426 62.300 -0.403 0.000 1.018 354 V CB -0.899 30.491 31.823 -0.722 0.000 0.641 354 V HN 0.660 nan 8.190 nan 0.000 0.445 355 F N -0.915 118.998 119.950 -0.061 0.000 2.367 355 F HA 0.046 4.585 4.527 0.020 0.000 0.298 355 F C 2.064 177.836 175.800 -0.048 0.000 1.094 355 F CA 0.738 58.705 58.000 -0.055 0.000 1.409 355 F CB -0.335 38.622 39.000 -0.072 0.000 1.064 355 F HN 0.050 nan 8.300 nan 0.000 0.528 356 L N -0.378 120.907 121.223 0.104 0.000 2.156 356 L HA -0.027 4.325 4.340 0.021 0.000 0.208 356 L C 2.722 179.620 176.870 0.047 0.000 1.095 356 L CA 1.168 56.037 54.840 0.049 0.000 0.770 356 L CB -1.163 40.906 42.059 0.017 0.000 0.914 356 L HN 0.226 nan 8.230 nan 0.000 0.439 357 G N -0.074 108.737 108.800 0.019 0.000 2.408 357 G HA2 -0.182 3.790 3.960 0.021 0.000 0.217 357 G HA3 -0.182 3.790 3.960 0.021 0.000 0.217 357 G C 1.660 176.588 174.900 0.047 0.000 1.150 357 G CA 0.298 45.408 45.100 0.017 0.000 0.776 357 G HN 0.165 nan 8.290 nan 0.000 0.542 358 L N 0.544 121.800 121.223 0.055 0.000 1.994 358 L HA -0.070 4.282 4.340 0.021 0.000 0.208 358 L C 3.406 180.378 176.870 0.171 0.000 1.071 358 L CA 1.280 56.184 54.840 0.107 0.000 0.745 358 L CB -0.299 41.839 42.059 0.131 0.000 0.892 358 L HN 0.310 nan 8.230 nan 0.000 0.431 359 A N -0.238 122.691 122.820 0.182 0.000 1.908 359 A HA -0.294 4.038 4.320 0.021 0.000 0.218 359 A C 2.243 180.035 177.584 0.346 0.000 1.181 359 A CA 1.966 54.179 52.037 0.294 0.000 0.627 359 A CB -0.567 18.514 19.000 0.135 0.000 0.818 359 A HN 0.356 nan 8.150 nan 0.000 0.445 360 R N -0.155 120.471 120.500 0.210 0.000 2.094 360 R HA -0.196 4.156 4.340 0.021 0.000 0.239 360 R C 2.033 178.434 176.300 0.169 0.000 1.137 360 R CA 2.324 58.526 56.100 0.169 0.000 0.943 360 R CB -0.380 29.980 30.300 0.099 0.000 0.850 360 R HN 0.359 nan 8.270 nan 0.000 0.433 361 K N 0.193 120.683 120.400 0.150 0.000 2.097 361 K HA -0.049 4.283 4.320 0.021 0.000 0.206 361 K C 1.898 178.604 176.600 0.176 0.000 1.049 361 K CA 1.759 58.126 56.287 0.134 0.000 0.933 361 K CB -0.249 32.310 32.500 0.099 0.000 0.717 361 K HN 0.559 nan 8.250 nan 0.000 0.442 362 I N -2.702 117.995 120.570 0.212 0.000 2.703 362 I HA 0.036 4.218 4.170 0.021 0.000 0.259 362 I C 0.225 176.400 176.117 0.096 0.000 1.151 362 I CA 0.134 61.557 61.300 0.204 0.000 1.470 362 I CB -0.002 38.131 38.000 0.221 0.000 1.112 362 I HN -0.162 nan 8.210 nan 0.000 0.437 363 Y N 0.000 120.387 120.300 0.145 0.000 2.660 363 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 363 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 363 Y CB 0.000 38.369 38.460 -0.152 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758