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 3kyr_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEXXXDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPXX XXXXXXDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME Dc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.678 176.600 0.130 0.000 1.382 1 E CA 0.000 56.458 56.400 0.097 0.000 0.976 1 E CB 0.000 29.747 29.700 0.077 0.000 0.812 2 M N 0.852 120.518 119.600 0.110 0.000 2.337 2 M HA 0.188 4.627 4.480 -0.069 0.000 0.256 2 M C 0.128 176.481 176.300 0.089 0.000 1.075 2 M CA 0.153 55.523 55.300 0.116 0.000 1.024 2 M CB 1.387 34.057 32.600 0.117 0.000 1.429 2 M HN -0.197 nan 8.290 nan 0.000 0.497 3 V N 2.195 122.152 119.914 0.071 0.000 2.655 3 V HA -0.038 4.041 4.120 -0.069 0.000 0.300 3 V C 0.297 176.404 176.094 0.021 0.000 1.044 3 V CA 0.385 62.713 62.300 0.046 0.000 1.095 3 V CB 0.578 32.419 31.823 0.029 0.000 0.952 3 V HN 0.495 nan 8.190 nan 0.000 0.485 4 D N 2.648 123.053 120.400 0.009 0.000 2.870 4 D HA -0.166 4.432 4.640 -0.069 0.000 0.228 4 D C 0.991 177.261 176.300 -0.051 0.000 1.147 4 D CA 1.217 55.206 54.000 -0.019 0.000 0.757 4 D CB -0.887 39.897 40.800 -0.027 0.000 1.091 4 D HN 0.923 nan 8.370 nan 0.000 0.429 5 N N 0.016 118.700 118.700 -0.026 0.000 2.461 5 N HA -0.042 4.656 4.740 -0.069 0.000 0.188 5 N C 0.427 175.919 175.510 -0.030 0.000 1.134 5 N CA 0.238 53.265 53.050 -0.038 0.000 0.878 5 N CB 0.092 38.609 38.487 0.050 0.000 0.972 5 N HN 0.358 nan 8.380 nan 0.000 0.456 6 L N 0.333 121.535 121.223 -0.036 0.000 2.331 6 L HA 0.544 4.842 4.340 -0.069 0.000 0.275 6 L C 0.336 177.131 176.870 -0.126 0.000 1.022 6 L CA -0.861 53.944 54.840 -0.058 0.000 0.812 6 L CB 1.417 43.475 42.059 -0.002 0.000 1.257 6 L HN -0.063 nan 8.230 nan 0.000 0.435 7 R N 0.889 121.154 120.500 -0.391 0.000 2.905 7 R HA 0.890 5.189 4.340 -0.069 0.000 0.260 7 R C -0.550 175.247 176.300 -0.838 0.000 1.086 7 R CA -0.920 54.862 56.100 -0.530 0.000 0.978 7 R CB 2.041 32.040 30.300 -0.502 0.000 1.215 7 R HN 0.827 nan 8.270 nan 0.000 0.480 8 G N 0.641 109.141 108.800 -0.501 0.000 2.328 8 G HA2 0.342 4.261 3.960 -0.069 0.000 0.295 8 G HA3 0.342 4.261 3.960 -0.069 0.000 0.295 8 G C -1.760 173.059 174.900 -0.135 0.000 1.413 8 G CA -0.721 44.176 45.100 -0.338 0.000 0.817 8 G HN 0.139 nan 8.290 nan 0.000 0.546 9 K N 0.391 120.757 120.400 -0.056 0.000 2.159 9 K HA 0.693 4.972 4.320 -0.069 0.000 0.266 9 K C 0.522 177.051 176.600 -0.119 0.000 0.975 9 K CA -0.468 55.786 56.287 -0.054 0.000 0.865 9 K CB 1.686 34.184 32.500 -0.005 0.000 1.087 9 K HN 0.518 nan 8.250 nan 0.000 0.446 10 S N 1.621 117.266 115.700 -0.091 0.000 2.596 10 S HA 0.247 4.675 4.470 -0.069 0.000 0.298 10 S C 1.175 175.752 174.600 -0.038 0.000 1.255 10 S CA 1.406 59.563 58.200 -0.070 0.000 1.083 10 S CB -0.647 62.543 63.200 -0.017 0.000 0.837 10 S HN 0.829 nan 8.310 nan 0.000 0.499 11 G N 4.181 112.963 108.800 -0.030 0.000 2.184 11 G HA2 -0.248 3.670 3.960 -0.069 0.000 0.264 11 G HA3 -0.248 3.670 3.960 -0.069 0.000 0.264 11 G C 0.408 175.322 174.900 0.024 0.000 0.975 11 G CA 0.662 45.770 45.100 0.013 0.000 0.642 11 G HN 0.736 nan 8.290 nan 0.000 0.536 12 Q N -0.014 119.794 119.800 0.013 0.000 2.172 12 Q HA 0.465 4.763 4.340 -0.069 0.000 0.217 12 Q C 1.018 177.158 176.000 0.232 0.000 0.832 12 Q CA 0.155 56.021 55.803 0.105 0.000 1.010 12 Q CB 1.261 30.039 28.738 0.066 0.000 1.133 12 Q HN 1.675 nan 8.270 nan 0.000 0.489 13 G N 1.026 109.862 108.800 0.060 0.000 2.705 13 G HA2 -0.254 3.665 3.960 -0.069 0.000 0.686 13 G HA3 -0.254 3.665 3.960 -0.069 0.000 0.686 13 G C -1.231 173.623 174.900 -0.077 0.000 1.285 13 G CA -0.920 44.196 45.100 0.028 0.000 0.800 13 G HN 0.194 nan 8.290 nan 0.000 0.611 14 Y N 0.491 120.762 120.300 -0.047 0.000 2.330 14 Y HA 0.647 5.155 4.550 -0.070 0.000 0.336 14 Y C 0.821 176.655 175.900 -0.110 0.000 1.036 14 Y CA -0.202 57.824 58.100 -0.123 0.000 1.125 14 Y CB 1.462 39.850 38.460 -0.120 0.000 1.194 14 Y HN 0.773 nan 8.280 nan 0.000 0.469 15 Y N 0.172 120.531 120.300 0.099 0.000 2.598 15 Y HA 0.837 5.348 4.550 -0.065 0.000 0.340 15 Y C -1.430 174.500 175.900 0.051 0.000 1.038 15 Y CA -1.855 56.266 58.100 0.034 0.000 1.100 15 Y CB 0.810 39.333 38.460 0.104 0.000 1.281 15 Y HN 0.397 nan 8.280 nan 0.000 0.488 16 V N 1.183 121.249 119.914 0.255 0.000 2.769 16 V HA 0.378 4.457 4.120 -0.069 0.000 0.312 16 V C -0.747 175.470 176.094 0.204 0.000 1.061 16 V CA -0.888 61.504 62.300 0.154 0.000 0.931 16 V CB 1.748 33.586 31.823 0.025 0.000 1.010 16 V HN 0.979 nan 8.190 nan 0.000 0.433 17 E N 5.464 125.776 120.200 0.186 0.000 2.289 17 E HA 0.472 4.781 4.350 -0.069 0.000 0.278 17 E C -0.902 175.757 176.600 0.099 0.000 1.032 17 E CA -0.253 56.245 56.400 0.164 0.000 0.854 17 E CB 0.896 30.713 29.700 0.196 0.000 1.046 17 E HN 0.683 nan 8.360 nan 0.000 0.409 18 M N 2.027 121.669 119.600 0.071 0.000 2.631 18 M HA 0.332 4.770 4.480 -0.069 0.000 0.288 18 M C -0.628 175.702 176.300 0.050 0.000 1.260 18 M CA -0.957 54.363 55.300 0.033 0.000 0.842 18 M CB 2.502 35.093 32.600 -0.014 0.000 1.743 18 M HN 0.571 nan 8.290 nan 0.000 0.461 19 T N -0.275 114.306 114.554 0.046 0.000 2.893 19 T HA 0.808 5.116 4.350 -0.069 0.000 0.293 19 T C -0.919 173.816 174.700 0.057 0.000 1.027 19 T CA -0.749 61.381 62.100 0.050 0.000 0.988 19 T CB 1.668 70.563 68.868 0.045 0.000 1.043 19 T HN 0.754 nan 8.240 nan 0.000 0.461 20 V N -0.533 119.407 119.914 0.043 0.000 2.876 20 V HA 1.001 5.080 4.120 -0.069 0.000 0.312 20 V C 0.362 176.521 176.094 0.108 0.000 1.085 20 V CA 0.223 62.543 62.300 0.033 0.000 0.945 20 V CB 0.798 32.528 31.823 -0.155 0.000 1.017 20 V HN 2.212 nan 8.190 nan 0.000 0.428 21 G N 2.955 111.844 108.800 0.149 0.000 2.781 21 G HA2 0.152 4.070 3.960 -0.069 0.000 0.683 21 G HA3 0.152 4.070 3.960 -0.069 0.000 0.683 21 G C -0.428 174.548 174.900 0.127 0.000 1.390 21 G CA -0.310 44.908 45.100 0.197 0.000 0.850 21 G HN 2.016 nan 8.290 nan 0.000 0.557 22 S N 2.444 118.212 115.700 0.114 0.000 2.659 22 S HA 0.706 5.134 4.470 -0.069 0.000 0.312 22 S C -2.184 172.453 174.600 0.061 0.000 1.114 22 S CA -0.827 57.419 58.200 0.076 0.000 1.063 22 S CB 2.587 65.829 63.200 0.070 0.000 0.996 22 S HN 0.820 nan 8.310 nan 0.000 0.478 23 P HA 0.212 nan 4.420 nan 0.000 0.270 23 P C -2.785 174.546 177.300 0.052 0.000 1.223 23 P CA -1.455 61.669 63.100 0.040 0.000 0.785 23 P CB -0.782 30.933 31.700 0.025 0.000 0.923 24 P HA 0.003 nan 4.420 nan 0.000 0.260 24 P C -0.518 176.811 177.300 0.049 0.000 1.185 24 P CA 0.732 63.864 63.100 0.053 0.000 0.763 24 P CB 0.280 32.003 31.700 0.040 0.000 0.776 25 Q N 1.642 121.482 119.800 0.066 0.000 2.307 25 Q HA 0.336 4.634 4.340 -0.069 0.000 0.262 25 Q C -0.148 175.882 176.000 0.049 0.000 0.961 25 Q CA -0.510 55.328 55.803 0.058 0.000 0.882 25 Q CB 1.284 30.081 28.738 0.098 0.000 1.264 25 Q HN 0.324 nan 8.270 nan 0.000 0.446 26 T N 4.066 118.641 114.554 0.035 0.000 2.743 26 T HA 0.513 4.822 4.350 -0.069 0.000 0.293 26 T C -0.323 174.397 174.700 0.034 0.000 0.945 26 T CA -0.226 61.897 62.100 0.038 0.000 1.030 26 T CB 0.165 69.055 68.868 0.036 0.000 0.912 26 T HN 0.317 nan 8.240 nan 0.000 0.483 27 L N 3.521 124.770 121.223 0.043 0.000 2.409 27 L HA 0.490 4.788 4.340 -0.069 0.000 0.262 27 L C -0.038 176.864 176.870 0.054 0.000 0.992 27 L CA -1.074 53.790 54.840 0.039 0.000 0.817 27 L CB 2.213 44.296 42.059 0.041 0.000 1.350 27 L HN 0.521 nan 8.230 nan 0.000 0.411 28 N N 2.516 121.230 118.700 0.023 0.000 2.422 28 N HA 0.447 5.146 4.740 -0.069 0.000 0.264 28 N C -1.113 174.463 175.510 0.110 0.000 1.063 28 N CA -0.518 52.544 53.050 0.019 0.000 0.959 28 N CB 1.150 39.462 38.487 -0.292 0.000 1.087 28 N HN 0.256 nan 8.380 nan 0.000 0.483 29 I N 3.379 124.042 120.570 0.155 0.000 2.382 29 I HA 0.185 4.314 4.170 -0.069 0.000 0.286 29 I C -0.026 176.119 176.117 0.047 0.000 1.002 29 I CA -0.870 60.504 61.300 0.124 0.000 1.135 29 I CB 1.085 39.154 38.000 0.115 0.000 1.288 29 I HN 0.433 nan 8.210 nan 0.000 0.448 30 L N 7.985 129.114 121.223 -0.157 0.000 2.540 30 L HA 0.108 4.406 4.340 -0.069 0.000 0.276 30 L C -0.227 176.497 176.870 -0.244 0.000 1.212 30 L CA 0.541 55.124 54.840 -0.429 0.000 0.893 30 L CB 0.643 41.985 42.059 -1.195 0.000 1.138 30 L HN 0.339 nan 8.230 nan 0.000 0.491 31 V N 5.302 125.111 119.914 -0.176 0.000 2.368 31 V HA 0.280 4.359 4.120 -0.069 0.000 0.266 31 V C -0.471 175.531 176.094 -0.153 0.000 1.045 31 V CA -0.293 61.907 62.300 -0.167 0.000 0.899 31 V CB 0.966 32.701 31.823 -0.146 0.000 1.006 31 V HN 0.839 nan 8.190 nan 0.000 0.470 32 D N 2.989 123.305 120.400 -0.141 0.000 2.473 32 D HA 0.257 4.856 4.640 -0.069 0.000 0.253 32 D C 1.103 177.381 176.300 -0.037 0.000 1.233 32 D CA -0.167 53.793 54.000 -0.066 0.000 0.908 32 D CB 1.929 42.716 40.800 -0.020 0.000 1.170 32 D HN 0.544 nan 8.370 nan 0.000 0.558 33 T N 0.059 114.601 114.554 -0.021 0.000 3.113 33 T HA 0.110 4.418 4.350 -0.069 0.000 0.263 33 T C 1.476 176.309 174.700 0.221 0.000 1.143 33 T CA 0.406 62.554 62.100 0.080 0.000 1.090 33 T CB 0.139 69.024 68.868 0.028 0.000 0.922 33 T HN 0.337 nan 8.240 nan 0.000 0.521 34 G N 0.764 109.668 108.800 0.173 0.000 3.502 34 G HA2 0.481 4.399 3.960 -0.069 0.000 0.267 34 G HA3 0.481 4.399 3.960 -0.069 0.000 0.267 34 G C 0.188 175.206 174.900 0.198 0.000 1.090 34 G CA 0.067 45.301 45.100 0.225 0.000 0.795 34 G HN 0.764 nan 8.290 nan 0.000 0.535 35 S N -1.895 113.882 115.700 0.127 0.000 2.688 35 S HA 0.660 5.088 4.470 -0.069 0.000 0.275 35 S C -0.092 174.532 174.600 0.041 0.000 1.175 35 S CA -0.157 58.093 58.200 0.084 0.000 0.818 35 S CB 1.721 65.074 63.200 0.255 0.000 1.157 35 S HN 0.058 nan 8.310 nan 0.000 0.482 36 S N -0.114 115.609 115.700 0.040 0.000 2.993 36 S HA 0.367 4.796 4.470 -0.069 0.000 0.257 36 S C -0.636 174.039 174.600 0.125 0.000 0.997 36 S CA -0.485 57.743 58.200 0.047 0.000 1.191 36 S CB -0.363 62.835 63.200 -0.003 0.000 1.143 36 S HN 0.666 nan 8.310 nan 0.000 0.655 37 N N 1.523 120.336 118.700 0.189 0.000 2.421 37 N HA 0.517 5.216 4.740 -0.069 0.000 0.285 37 N C -1.339 174.389 175.510 0.365 0.000 1.027 37 N CA -0.409 52.809 53.050 0.279 0.000 0.918 37 N CB 0.736 39.424 38.487 0.336 0.000 1.152 37 N HN 0.148 nan 8.380 nan 0.000 0.485 38 F N 2.599 122.637 119.950 0.147 0.000 2.411 38 F HA 0.732 5.217 4.527 -0.068 0.000 0.350 38 F C -0.388 175.438 175.800 0.042 0.000 1.114 38 F CA -1.316 56.724 58.000 0.067 0.000 1.135 38 F CB 0.107 39.137 39.000 0.050 0.000 1.120 38 F HN 0.509 nan 8.300 nan 0.000 0.495 39 A N 5.368 128.023 122.820 -0.275 0.000 2.566 39 A HA 0.725 5.003 4.320 -0.069 0.000 0.297 39 A C -1.742 175.554 177.584 -0.480 0.000 1.059 39 A CA -0.271 51.464 52.037 -0.503 0.000 0.691 39 A CB 1.333 19.902 19.000 -0.719 0.000 1.282 39 A HN 1.375 nan 8.150 nan 0.000 0.401 40 V N -0.518 119.137 119.914 -0.431 0.000 2.808 40 V HA 0.897 4.975 4.120 -0.069 0.000 0.308 40 V C 0.407 176.485 176.094 -0.026 0.000 1.099 40 V CA -0.239 61.949 62.300 -0.187 0.000 0.920 40 V CB 1.226 32.891 31.823 -0.262 0.000 1.014 40 V HN 1.994 nan 8.190 nan 0.000 0.425 41 G N 2.323 111.212 108.800 0.149 0.000 2.150 41 G HA2 0.477 4.395 3.960 -0.069 0.000 0.250 41 G HA3 0.477 4.395 3.960 -0.069 0.000 0.250 41 G C 0.544 175.506 174.900 0.104 0.000 1.179 41 G CA 0.287 45.458 45.100 0.118 0.000 0.934 41 G HN 2.042 nan 8.290 nan 0.000 0.453 42 A N 1.680 124.526 122.820 0.043 0.000 2.594 42 A HA 0.803 5.082 4.320 -0.069 0.000 0.292 42 A C 0.549 178.049 177.584 -0.141 0.000 1.026 42 A CA 0.648 52.723 52.037 0.063 0.000 0.983 42 A CB 0.080 19.112 19.000 0.053 0.000 1.233 42 A HN 2.158 nan 8.150 nan 0.000 0.519 43 A N -0.193 122.327 122.820 -0.501 0.000 2.586 43 A HA 0.656 4.934 4.320 -0.069 0.000 0.296 43 A C -3.395 173.667 177.584 -0.870 0.000 1.040 43 A CA -0.974 50.634 52.037 -0.715 0.000 0.701 43 A CB 0.198 19.033 19.000 -0.276 0.000 1.277 43 A HN 0.032 nan 8.150 nan 0.000 0.413 44 P HA 0.295 nan 4.420 nan 0.000 0.266 44 P C -0.721 176.456 177.300 -0.206 0.000 1.193 44 P CA 0.568 63.389 63.100 -0.464 0.000 0.770 44 P CB 0.212 31.770 31.700 -0.237 0.000 0.836 45 H N 2.439 121.358 119.070 -0.251 0.000 3.038 45 H HA 0.194 4.707 4.556 -0.072 0.000 0.362 45 H C -2.186 173.016 175.328 -0.210 0.000 1.167 45 H CA -1.741 54.167 56.048 -0.234 0.000 1.197 45 H CB 2.110 31.705 29.762 -0.279 0.000 1.840 45 H HN 0.139 nan 8.280 nan 0.000 0.540 46 P HA -0.086 nan 4.420 nan 0.000 0.219 46 P C 0.952 178.267 177.300 0.025 0.000 1.146 46 P CA 1.029 63.930 63.100 -0.332 0.000 0.808 46 P CB 0.068 31.449 31.700 -0.531 0.000 0.779 47 F N -1.577 118.398 119.950 0.042 0.000 2.754 47 F HA 0.190 4.674 4.527 -0.071 0.000 0.297 47 F C 1.228 176.842 175.800 -0.310 0.000 1.122 47 F CA -0.694 57.270 58.000 -0.060 0.000 1.400 47 F CB -0.846 38.176 39.000 0.037 0.000 1.117 47 F HN -0.168 nan 8.300 nan 0.000 0.587 48 L N 0.416 121.568 121.223 -0.118 0.000 2.292 48 L HA 0.210 4.509 4.340 -0.069 0.000 0.284 48 L C 1.437 178.208 176.870 -0.165 0.000 1.065 48 L CA -0.449 54.211 54.840 -0.300 0.000 0.806 48 L CB 1.021 42.895 42.059 -0.308 0.000 1.175 48 L HN 0.054 nan 8.230 nan 0.000 0.431 49 H N 3.074 122.104 119.070 -0.067 0.000 2.482 49 H HA 0.121 4.633 4.556 -0.074 0.000 0.286 49 H C 0.226 175.538 175.328 -0.027 0.000 1.017 49 H CA 0.475 56.499 56.048 -0.041 0.000 1.322 49 H CB 0.364 30.087 29.762 -0.065 0.000 1.426 49 H HN 0.548 nan 8.280 nan 0.000 0.546 50 R N -0.742 119.804 120.500 0.078 0.000 2.692 50 R HA 0.418 4.717 4.340 -0.069 0.000 0.269 50 R C -1.711 174.620 176.300 0.052 0.000 1.030 50 R CA -0.988 55.109 56.100 -0.004 0.000 0.882 50 R CB 1.629 31.901 30.300 -0.046 0.000 1.250 50 R HN 0.036 nan 8.270 nan 0.000 0.465 51 Y N -1.607 118.671 120.300 -0.036 0.000 2.644 51 Y HA 0.530 5.065 4.550 -0.026 0.000 0.338 51 Y C -1.358 174.567 175.900 0.042 0.000 1.119 51 Y CA -1.765 56.319 58.100 -0.027 0.000 1.060 51 Y CB 0.737 39.158 38.460 -0.065 0.000 1.294 51 Y HN 0.589 nan 8.280 nan 0.000 0.472 52 Y N 2.317 122.678 120.300 0.102 0.000 2.496 52 Y HA 0.323 4.835 4.550 -0.064 0.000 0.334 52 Y C -0.507 175.413 175.900 0.033 0.000 1.080 52 Y CA -0.672 57.432 58.100 0.006 0.000 1.355 52 Y CB 0.825 39.264 38.460 -0.034 0.000 1.193 52 Y HN 0.733 nan 8.280 nan 0.000 0.523 53 Q N 6.683 126.315 119.800 -0.280 0.000 2.509 53 Q HA 0.281 4.579 4.340 -0.069 0.000 0.236 53 Q C 0.964 176.598 176.000 -0.611 0.000 1.073 53 Q CA -0.342 55.251 55.803 -0.351 0.000 0.867 53 Q CB 0.810 29.416 28.738 -0.221 0.000 1.181 53 Q HN 0.811 nan 8.270 nan 0.000 0.526 54 R N 0.869 120.833 120.500 -0.893 0.000 2.096 54 R HA -0.214 4.085 4.340 -0.069 0.000 0.235 54 R C 2.049 178.046 176.300 -0.505 0.000 1.127 54 R CA 1.629 57.130 56.100 -0.998 0.000 0.968 54 R CB 0.112 29.654 30.300 -1.264 0.000 0.861 54 R HN 0.641 nan 8.270 nan 0.000 0.440 55 Q N 0.821 120.420 119.800 -0.334 0.000 2.152 55 Q HA -0.201 4.097 4.340 -0.069 0.000 0.206 55 Q C 1.574 177.509 176.000 -0.109 0.000 0.985 55 Q CA 1.497 57.200 55.803 -0.167 0.000 0.863 55 Q CB -0.397 28.270 28.738 -0.117 0.000 0.904 55 Q HN 0.432 nan 8.270 nan 0.000 0.422 56 L N 1.068 122.217 121.223 -0.125 0.000 2.627 56 L HA 0.227 4.525 4.340 -0.069 0.000 0.232 56 L C 0.725 177.580 176.870 -0.024 0.000 1.150 56 L CA -0.162 54.638 54.840 -0.066 0.000 0.917 56 L CB 0.192 42.209 42.059 -0.070 0.000 1.104 56 L HN 0.018 nan 8.230 nan 0.000 0.445 57 S N -0.541 115.152 115.700 -0.011 0.000 2.519 57 S HA 0.240 4.669 4.470 -0.069 0.000 0.309 57 S C 0.919 175.579 174.600 0.099 0.000 1.100 57 S CA -0.570 57.670 58.200 0.066 0.000 1.059 57 S CB 1.568 64.848 63.200 0.133 0.000 1.008 57 S HN 0.267 nan 8.310 nan 0.000 0.478 58 S N 2.514 118.267 115.700 0.088 0.000 2.593 58 S HA 0.037 4.466 4.470 -0.069 0.000 0.217 58 S C 1.056 175.714 174.600 0.096 0.000 0.966 58 S CA 0.586 58.834 58.200 0.081 0.000 0.914 58 S CB -0.428 62.804 63.200 0.055 0.000 0.776 58 S HN 0.846 nan 8.310 nan 0.000 0.523 59 T N -3.056 111.577 114.554 0.132 0.000 3.043 59 T HA 0.263 4.572 4.350 -0.069 0.000 0.272 59 T C 0.010 174.807 174.700 0.162 0.000 0.990 59 T CA -0.581 61.592 62.100 0.120 0.000 0.897 59 T CB -0.639 68.291 68.868 0.103 0.000 1.111 59 T HN 0.353 nan 8.240 nan 0.000 0.529 60 Y N 3.440 123.792 120.300 0.087 0.000 2.610 60 Y HA 0.440 4.959 4.550 -0.052 0.000 0.332 60 Y C 0.189 176.131 175.900 0.071 0.000 1.201 60 Y CA -0.680 57.482 58.100 0.102 0.000 1.465 60 Y CB 0.407 38.921 38.460 0.091 0.000 1.283 60 Y HN 0.107 nan 8.280 nan 0.000 0.563 61 R N 4.231 124.327 120.500 -0.674 0.000 2.686 61 R HA 0.259 4.558 4.340 -0.069 0.000 0.286 61 R C -1.592 174.148 176.300 -0.934 0.000 0.969 61 R CA -1.110 54.617 56.100 -0.621 0.000 0.898 61 R CB 1.480 31.626 30.300 -0.257 0.000 1.183 61 R HN 0.604 nan 8.270 nan 0.000 0.456 62 D N 2.478 122.524 120.400 -0.589 0.000 2.193 62 D HA 0.192 4.790 4.640 -0.069 0.000 0.244 62 D C 0.261 176.487 176.300 -0.124 0.000 1.064 62 D CA -0.459 53.352 54.000 -0.315 0.000 0.845 62 D CB 1.535 42.312 40.800 -0.039 0.000 1.148 62 D HN 0.440 nan 8.370 nan 0.000 0.464 63 L N 3.491 124.686 121.223 -0.045 0.000 2.607 63 L HA 0.209 4.507 4.340 -0.069 0.000 0.228 63 L C 0.839 177.722 176.870 0.022 0.000 1.123 63 L CA -0.231 54.605 54.840 -0.008 0.000 0.890 63 L CB -0.194 41.872 42.059 0.012 0.000 1.103 63 L HN 0.430 nan 8.230 nan 0.000 0.468 64 R N 0.172 120.696 120.500 0.040 0.000 3.225 64 R HA -0.218 4.080 4.340 -0.069 0.000 0.245 64 R C -0.530 175.800 176.300 0.050 0.000 0.928 64 R CA 0.667 56.798 56.100 0.051 0.000 0.632 64 R CB -2.259 28.063 30.300 0.036 0.000 1.038 64 R HN 0.366 nan 8.270 nan 0.000 0.461 65 K N -0.057 120.381 120.400 0.063 0.000 2.385 65 K HA 0.588 4.866 4.320 -0.069 0.000 0.248 65 K C 0.352 177.002 176.600 0.084 0.000 0.955 65 K CA -0.323 56.002 56.287 0.063 0.000 0.816 65 K CB 2.307 34.840 32.500 0.056 0.000 1.250 65 K HN 0.232 nan 8.250 nan 0.000 0.434 66 G N 0.210 109.058 108.800 0.079 0.000 2.462 66 G HA2 0.617 4.535 3.960 -0.069 0.000 0.319 66 G HA3 0.617 4.535 3.960 -0.069 0.000 0.319 66 G C -1.361 173.599 174.900 0.100 0.000 1.171 66 G CA -0.484 44.675 45.100 0.098 0.000 0.920 66 G HN 0.339 nan 8.290 nan 0.000 0.499 67 V N 0.182 120.173 119.914 0.127 0.000 2.969 67 V HA 0.646 4.725 4.120 -0.069 0.000 0.304 67 V C -2.154 173.977 176.094 0.060 0.000 1.192 67 V CA -0.950 61.404 62.300 0.089 0.000 0.962 67 V CB 1.923 33.813 31.823 0.112 0.000 1.045 67 V HN 0.862 nan 8.190 nan 0.000 0.428 68 Y N 5.584 125.768 120.300 -0.194 0.000 2.364 68 Y HA 0.808 5.316 4.550 -0.070 0.000 0.340 68 Y C -1.060 174.516 175.900 -0.540 0.000 0.975 68 Y CA -0.761 57.153 58.100 -0.310 0.000 1.089 68 Y CB 2.099 40.444 38.460 -0.191 0.000 1.192 68 Y HN 0.477 nan 8.280 nan 0.000 0.454 69 V N 8.845 127.866 119.914 -1.488 0.000 2.443 69 V HA 0.478 4.557 4.120 -0.069 0.000 0.293 69 V C -2.564 172.596 176.094 -1.557 0.000 1.021 69 V CA -1.687 59.694 62.300 -1.532 0.000 0.848 69 V CB 1.621 32.410 31.823 -1.722 0.000 0.998 69 V HN 0.691 nan 8.190 nan 0.000 0.424 70 P HA 0.603 nan 4.420 nan 0.000 0.296 70 P C -1.752 175.186 177.300 -0.603 0.000 1.301 70 P CA -0.508 62.157 63.100 -0.725 0.000 0.862 70 P CB 1.528 32.981 31.700 -0.412 0.000 1.046 71 Y N -0.939 119.270 120.300 -0.152 0.000 2.662 71 Y HA 0.295 4.803 4.550 -0.070 0.000 0.335 71 Y C 2.223 178.134 175.900 0.018 0.000 1.066 71 Y CA -0.459 57.624 58.100 -0.029 0.000 1.116 71 Y CB 0.423 38.923 38.460 0.067 0.000 1.308 71 Y HN 0.181 nan 8.280 nan 0.000 0.502 72 T N -0.352 114.337 114.554 0.225 0.000 2.649 72 T HA -0.279 4.030 4.350 -0.069 0.000 0.268 72 T C 0.466 175.252 174.700 0.144 0.000 1.036 72 T CA 1.828 64.011 62.100 0.138 0.000 1.157 72 T CB -0.220 68.715 68.868 0.111 0.000 0.861 72 T HN 0.469 nan 8.240 nan 0.000 0.445 73 Q N -0.016 119.894 119.800 0.184 0.000 2.363 73 Q HA 0.492 4.790 4.340 -0.069 0.000 0.265 73 Q C -0.234 175.911 176.000 0.241 0.000 1.032 73 Q CA 0.191 56.095 55.803 0.169 0.000 0.746 73 Q CB 1.060 29.873 28.738 0.126 0.000 1.237 73 Q HN 0.496 nan 8.270 nan 0.000 0.475 74 G N 2.584 111.528 108.800 0.240 0.000 2.663 74 G HA2 -0.012 3.906 3.960 -0.069 0.000 0.686 74 G HA3 -0.012 3.906 3.960 -0.069 0.000 0.686 74 G C -1.578 173.491 174.900 0.282 0.000 1.288 74 G CA -0.363 44.914 45.100 0.296 0.000 0.836 74 G HN 0.754 nan 8.290 nan 0.000 0.584 75 K N -0.989 119.516 120.400 0.175 0.000 2.597 75 K HA 0.741 5.019 4.320 -0.069 0.000 0.282 75 K C -0.827 175.734 176.600 -0.066 0.000 0.975 75 K CA -0.910 55.324 56.287 -0.087 0.000 0.867 75 K CB 2.074 34.493 32.500 -0.135 0.000 1.465 75 K HN 1.712 nan 8.250 nan 0.000 0.417 76 W N 0.223 121.356 121.300 -0.279 0.000 3.137 76 W HA 0.549 5.173 4.660 -0.060 0.000 0.324 76 W C -1.594 174.865 176.519 -0.101 0.000 1.253 76 W CA -0.649 56.565 57.345 -0.219 0.000 1.183 76 W CB 1.081 30.265 29.460 -0.459 0.000 1.424 76 W HN 0.644 nan 8.180 nan 0.000 0.566 77 E N 0.566 121.023 120.200 0.430 0.000 2.312 77 E HA 0.727 5.035 4.350 -0.069 0.000 0.267 77 E C -0.248 176.627 176.600 0.459 0.000 0.894 77 E CA -0.759 55.871 56.400 0.383 0.000 0.773 77 E CB 2.843 32.695 29.700 0.253 0.000 1.241 77 E HN 0.722 nan 8.360 nan 0.000 0.432 78 G N 1.032 110.081 108.800 0.415 0.000 2.554 78 G HA2 0.347 4.265 3.960 -0.069 0.000 0.306 78 G HA3 0.347 4.265 3.960 -0.069 0.000 0.306 78 G C -1.475 173.558 174.900 0.221 0.000 1.320 78 G CA -0.713 44.550 45.100 0.271 0.000 0.800 78 G HN 0.381 nan 8.290 nan 0.000 0.481 79 E N 0.215 120.517 120.200 0.169 0.000 2.145 79 E HA 0.452 4.761 4.350 -0.069 0.000 0.270 79 E C -0.121 176.588 176.600 0.180 0.000 0.906 79 E CA -0.426 56.070 56.400 0.160 0.000 0.761 79 E CB 2.069 31.855 29.700 0.144 0.000 1.116 79 E HN 0.319 nan 8.360 nan 0.000 0.408 80 L N 2.460 123.783 121.223 0.166 0.000 2.461 80 L HA 0.450 4.749 4.340 -0.069 0.000 0.272 80 L C 0.831 177.793 176.870 0.153 0.000 1.197 80 L CA 0.294 55.227 54.840 0.155 0.000 0.836 80 L CB 0.433 42.566 42.059 0.124 0.000 1.105 80 L HN 0.678 nan 8.230 nan 0.000 0.477 81 G N 0.500 109.391 108.800 0.151 0.000 2.548 81 G HA2 0.568 4.486 3.960 -0.069 0.000 0.301 81 G HA3 0.568 4.486 3.960 -0.069 0.000 0.301 81 G C -1.230 173.714 174.900 0.073 0.000 1.349 81 G CA -0.203 44.934 45.100 0.062 0.000 0.792 81 G HN 0.567 nan 8.290 nan 0.000 0.481 82 T N -1.727 112.817 114.554 -0.017 0.000 2.908 82 T HA 0.782 5.090 4.350 -0.069 0.000 0.290 82 T C -1.213 173.554 174.700 0.111 0.000 1.034 82 T CA -0.636 61.498 62.100 0.057 0.000 1.010 82 T CB 2.831 71.710 68.868 0.018 0.000 1.068 82 T HN 0.600 nan 8.240 nan 0.000 0.481 83 D N 0.027 120.526 120.400 0.164 0.000 2.692 83 D HA 0.365 4.963 4.640 -0.069 0.000 0.303 83 D C -1.124 175.271 176.300 0.159 0.000 1.278 83 D CA -0.666 53.450 54.000 0.194 0.000 0.852 83 D CB 1.826 42.804 40.800 0.297 0.000 1.375 83 D HN 0.626 nan 8.370 nan 0.000 0.453 84 L N 1.110 122.420 121.223 0.145 0.000 2.292 84 L HA 0.544 4.843 4.340 -0.069 0.000 0.284 84 L C -0.257 176.696 176.870 0.138 0.000 1.065 84 L CA -0.740 54.173 54.840 0.122 0.000 0.806 84 L CB 1.476 43.591 42.059 0.093 0.000 1.175 84 L HN 0.071 nan 8.230 nan 0.000 0.431 85 V N 2.276 122.288 119.914 0.163 0.000 2.604 85 V HA 0.527 4.606 4.120 -0.069 0.000 0.305 85 V C -0.182 176.001 176.094 0.149 0.000 1.043 85 V CA -0.359 62.052 62.300 0.186 0.000 0.888 85 V CB 2.109 34.120 31.823 0.312 0.000 0.995 85 V HN 0.827 nan 8.190 nan 0.000 0.429 86 S N 3.859 119.619 115.700 0.100 0.000 2.632 86 S HA 0.746 5.174 4.470 -0.069 0.000 0.289 86 S C -0.844 173.787 174.600 0.051 0.000 1.115 86 S CA -0.583 57.663 58.200 0.077 0.000 0.889 86 S CB 1.834 65.063 63.200 0.048 0.000 1.116 86 S HN 0.547 nan 8.310 nan 0.000 0.486 87 I N 2.504 123.103 120.570 0.049 0.000 2.466 87 I HA 0.277 4.406 4.170 -0.069 0.000 0.279 87 I C -2.139 173.990 176.117 0.021 0.000 1.033 87 I CA -2.163 59.159 61.300 0.035 0.000 1.123 87 I CB 1.683 39.711 38.000 0.047 0.000 1.237 87 I HN 0.363 nan 8.210 nan 0.000 0.460 88 P HA -0.187 nan 4.420 nan 0.000 0.214 88 P C 0.675 177.841 177.300 -0.224 0.000 1.169 88 P CA 1.606 64.637 63.100 -0.114 0.000 0.908 88 P CB 0.063 31.700 31.700 -0.105 0.000 0.791 89 H N -0.832 118.263 119.070 0.041 0.000 2.713 89 H HA 0.435 4.949 4.556 -0.070 0.000 0.294 89 H C 1.011 176.367 175.328 0.046 0.000 1.366 89 H CA 0.150 56.224 56.048 0.043 0.000 1.139 89 H CB -0.433 29.355 29.762 0.043 0.000 1.487 89 H HN 0.155 nan 8.280 nan 0.000 0.504 90 G N 1.086 109.940 108.800 0.089 0.000 3.183 90 G HA2 0.314 4.233 3.960 -0.069 0.000 0.247 90 G HA3 0.314 4.233 3.960 -0.069 0.000 0.247 90 G C -2.604 172.340 174.900 0.072 0.000 1.211 90 G CA -1.039 44.116 45.100 0.092 0.000 0.835 90 G HN -0.008 nan 8.290 nan 0.000 0.604 91 P HA 0.188 nan 4.420 nan 0.000 0.276 91 P C -0.786 176.535 177.300 0.036 0.000 1.244 91 P CA -0.454 62.681 63.100 0.057 0.000 0.801 91 P CB 1.044 32.779 31.700 0.058 0.000 1.006 92 N N 1.064 119.779 118.700 0.025 0.000 2.971 92 N HA 0.193 4.891 4.740 -0.069 0.000 0.294 92 N C -0.320 175.195 175.510 0.008 0.000 1.210 92 N CA -0.139 52.919 53.050 0.013 0.000 1.157 92 N CB -1.033 37.460 38.487 0.010 0.000 1.450 92 N HN 0.216 nan 8.380 nan 0.000 0.527 93 V N -1.665 118.255 119.914 0.009 0.000 3.158 93 V HA 0.756 4.834 4.120 -0.069 0.000 0.311 93 V C -0.061 176.038 176.094 0.008 0.000 1.181 93 V CA -0.735 61.562 62.300 -0.005 0.000 1.054 93 V CB 1.960 33.764 31.823 -0.031 0.000 1.085 93 V HN 0.090 nan 8.190 nan 0.000 0.446 94 T N 1.507 116.058 114.554 -0.005 0.000 3.031 94 T HA 0.647 4.955 4.350 -0.069 0.000 0.305 94 T C -0.894 173.802 174.700 -0.006 0.000 0.985 94 T CA -0.102 62.007 62.100 0.014 0.000 1.008 94 T CB 1.126 70.003 68.868 0.015 0.000 1.005 94 T HN 1.656 nan 8.240 nan 0.000 0.444 95 V N 2.480 122.403 119.914 0.015 0.000 2.823 95 V HA 0.758 4.837 4.120 -0.069 0.000 0.312 95 V C -0.327 175.787 176.094 0.032 0.000 1.072 95 V CA -1.434 60.850 62.300 -0.027 0.000 0.937 95 V CB 1.934 33.665 31.823 -0.153 0.000 1.013 95 V HN 0.809 nan 8.190 nan 0.000 0.430 96 R N 2.808 123.315 120.500 0.011 0.000 2.267 96 R HA 0.747 5.045 4.340 -0.069 0.000 0.319 96 R C -0.220 176.117 176.300 0.062 0.000 1.067 96 R CA 0.561 56.690 56.100 0.048 0.000 0.936 96 R CB 0.737 31.053 30.300 0.027 0.000 1.006 96 R HN 1.267 nan 8.270 nan 0.000 0.452 97 A N 4.314 127.222 122.820 0.147 0.000 2.475 97 A HA 0.391 4.670 4.320 -0.069 0.000 0.301 97 A C -1.070 176.652 177.584 0.231 0.000 1.059 97 A CA -1.080 51.081 52.037 0.206 0.000 0.710 97 A CB 1.283 20.519 19.000 0.393 0.000 1.288 97 A HN 0.807 nan 8.150 nan 0.000 0.408 98 N N 0.835 119.663 118.700 0.214 0.000 2.454 98 N HA 0.257 4.955 4.740 -0.069 0.000 0.260 98 N C -0.734 174.919 175.510 0.239 0.000 1.218 98 N CA 0.858 54.025 53.050 0.195 0.000 0.904 98 N CB 0.432 39.019 38.487 0.167 0.000 1.065 98 N HN 0.532 nan 8.380 nan 0.000 0.462 99 I N 0.577 121.228 120.570 0.135 0.000 2.582 99 I HA 0.403 4.532 4.170 -0.069 0.000 0.292 99 I C -0.351 175.775 176.117 0.015 0.000 1.066 99 I CA -1.098 60.177 61.300 -0.042 0.000 1.053 99 I CB 2.052 39.964 38.000 -0.146 0.000 1.241 99 I HN 0.352 nan 8.210 nan 0.000 0.421 100 A N 4.542 127.317 122.820 -0.076 0.000 2.258 100 A HA 0.802 5.081 4.320 -0.069 0.000 0.316 100 A C 0.014 177.526 177.584 -0.119 0.000 1.279 100 A CA -0.546 51.493 52.037 0.003 0.000 0.876 100 A CB 0.836 19.914 19.000 0.130 0.000 1.170 100 A HN 0.813 nan 8.150 nan 0.000 0.520 101 A N 3.658 126.498 122.820 0.033 0.000 2.350 101 A HA 0.525 4.803 4.320 -0.069 0.000 0.293 101 A C 0.084 177.652 177.584 -0.027 0.000 1.231 101 A CA -0.235 51.828 52.037 0.043 0.000 0.883 101 A CB -0.483 18.584 19.000 0.112 0.000 1.133 101 A HN 0.772 nan 8.150 nan 0.000 0.533 102 I N 3.770 124.268 120.570 -0.120 0.000 2.494 102 I HA 0.016 4.145 4.170 -0.069 0.000 0.289 102 I C 1.689 177.828 176.117 0.035 0.000 1.106 102 I CA 0.381 61.623 61.300 -0.096 0.000 1.369 102 I CB 0.810 38.676 38.000 -0.223 0.000 1.410 102 I HN 0.879 nan 8.210 nan 0.000 0.523 103 T N 1.685 116.287 114.554 0.080 0.000 3.039 103 T HA 0.208 4.517 4.350 -0.069 0.000 0.250 103 T C 0.444 175.202 174.700 0.097 0.000 1.052 103 T CA 0.015 62.153 62.100 0.063 0.000 1.125 103 T CB 0.124 69.024 68.868 0.054 0.000 0.908 103 T HN 0.591 nan 8.240 nan 0.000 0.473 104 E N 0.992 121.283 120.200 0.153 0.000 2.356 104 E HA 0.637 4.945 4.350 -0.069 0.000 0.275 104 E C -1.356 175.377 176.600 0.222 0.000 0.904 104 E CA -1.088 55.415 56.400 0.172 0.000 0.757 104 E CB 2.310 32.096 29.700 0.142 0.000 1.232 104 E HN 0.343 nan 8.360 nan 0.000 0.442 105 S N 0.853 116.687 115.700 0.224 0.000 2.565 105 S HA 0.609 5.038 4.470 -0.069 0.000 0.269 105 S C -1.734 172.997 174.600 0.219 0.000 1.153 105 S CA -1.012 57.319 58.200 0.219 0.000 0.835 105 S CB 2.082 65.385 63.200 0.172 0.000 1.122 105 S HN 0.507 nan 8.310 nan 0.000 0.462 106 D N 0.222 120.748 120.400 0.209 0.000 2.686 106 D HA 0.418 5.016 4.640 -0.069 0.000 0.249 106 D C -0.623 175.809 176.300 0.221 0.000 1.260 106 D CA -0.383 53.737 54.000 0.199 0.000 0.910 106 D CB 1.183 42.081 40.800 0.164 0.000 1.323 106 D HN 0.724 nan 8.370 nan 0.000 0.561 107 K N 2.050 122.589 120.400 0.231 0.000 2.975 107 K HA -0.259 4.020 4.320 -0.069 0.000 0.257 107 K C 0.331 177.085 176.600 0.257 0.000 1.005 107 K CA 0.511 56.940 56.287 0.237 0.000 0.738 107 K CB -0.957 31.656 32.500 0.188 0.000 1.236 107 K HN 0.421 nan 8.250 nan 0.000 0.483 108 F N 0.301 120.276 119.950 0.042 0.000 2.208 108 F HA 0.203 4.686 4.527 -0.073 0.000 0.282 108 F C 0.644 176.394 175.800 -0.083 0.000 1.071 108 F CA 0.203 58.152 58.000 -0.085 0.000 1.228 108 F CB 0.163 38.992 39.000 -0.286 0.000 1.088 108 F HN -0.083 nan 8.300 nan 0.000 0.512 109 F N 2.341 122.250 119.950 -0.068 0.000 2.538 109 F HA 0.207 4.695 4.527 -0.064 0.000 0.371 109 F C 0.163 175.886 175.800 -0.129 0.000 1.087 109 F CA -0.098 57.699 58.000 -0.338 0.000 1.250 109 F CB -0.314 38.486 39.000 -0.334 0.000 1.110 109 F HN -0.202 nan 8.300 nan 0.000 0.570 110 I N 3.266 123.655 120.570 -0.301 0.000 2.359 110 I HA 0.162 4.290 4.170 -0.069 0.000 0.294 110 I C 0.148 175.909 176.117 -0.593 0.000 0.987 110 I CA -0.935 60.157 61.300 -0.346 0.000 1.225 110 I CB 1.123 38.946 38.000 -0.296 0.000 1.366 110 I HN 0.457 nan 8.210 nan 0.000 0.466 111 N N 4.560 122.648 118.700 -1.019 0.000 2.411 111 N HA 0.068 4.766 4.740 -0.069 0.000 0.261 111 N C 0.957 176.159 175.510 -0.513 0.000 1.248 111 N CA 1.392 53.806 53.050 -1.059 0.000 0.885 111 N CB 0.590 38.319 38.487 -1.262 0.000 1.062 111 N HN 0.854 nan 8.380 nan 0.000 0.471 112 G N 2.115 110.685 108.800 -0.384 0.000 2.225 112 G HA2 -0.318 3.600 3.960 -0.069 0.000 0.267 112 G HA3 -0.318 3.600 3.960 -0.069 0.000 0.267 112 G C 0.952 175.720 174.900 -0.221 0.000 1.024 112 G CA 1.006 45.969 45.100 -0.229 0.000 0.784 112 G HN 0.877 nan 8.290 nan 0.000 0.507 113 S N -0.793 114.690 115.700 -0.362 0.000 2.446 113 S HA 0.041 4.469 4.470 -0.069 0.000 0.225 113 S C 1.455 175.903 174.600 -0.254 0.000 1.016 113 S CA 1.219 59.219 58.200 -0.332 0.000 0.943 113 S CB -0.164 62.615 63.200 -0.701 0.000 0.786 113 S HN 1.194 nan 8.310 nan 0.000 0.508 114 N N 0.525 118.994 118.700 -0.385 0.000 2.948 114 N HA -0.109 4.589 4.740 -0.069 0.000 0.239 114 N C -0.559 174.657 175.510 -0.491 0.000 0.954 114 N CA 1.165 54.025 53.050 -0.317 0.000 0.941 114 N CB -1.373 37.040 38.487 -0.123 0.000 1.101 114 N HN 0.861 nan 8.380 nan 0.000 0.579 115 W N 0.427 121.491 121.300 -0.393 0.000 2.516 115 W HA 0.620 5.236 4.660 -0.073 0.000 0.343 115 W C 0.105 176.527 176.519 -0.163 0.000 1.094 115 W CA -0.455 56.679 57.345 -0.352 0.000 1.250 115 W CB 0.269 29.614 29.460 -0.191 0.000 1.308 115 W HN -0.091 nan 8.180 nan 0.000 0.588 116 E N 1.229 121.579 120.200 0.249 0.000 2.660 116 E HA 0.391 4.700 4.350 -0.069 0.000 0.216 116 E C 0.434 177.275 176.600 0.401 0.000 0.986 116 E CA -0.064 56.431 56.400 0.158 0.000 1.037 116 E CB 1.271 30.958 29.700 -0.021 0.000 1.041 116 E HN 0.679 nan 8.360 nan 0.000 0.480 117 G N 0.213 109.343 108.800 0.549 0.000 2.430 117 G HA2 0.531 4.449 3.960 -0.069 0.000 0.300 117 G HA3 0.531 4.449 3.960 -0.069 0.000 0.300 117 G C -1.906 173.117 174.900 0.206 0.000 1.330 117 G CA -0.742 44.563 45.100 0.343 0.000 0.813 117 G HN 0.060 nan 8.290 nan 0.000 0.487 118 I N -0.448 120.208 120.570 0.143 0.000 2.656 118 I HA 0.680 4.808 4.170 -0.069 0.000 0.292 118 I C -1.708 174.545 176.117 0.228 0.000 1.144 118 I CA -1.160 60.190 61.300 0.084 0.000 1.038 118 I CB 2.112 40.202 38.000 0.150 0.000 1.244 118 I HN 0.511 nan 8.210 nan 0.000 0.420 119 L N 7.838 129.110 121.223 0.082 0.000 2.324 119 L HA 0.674 4.973 4.340 -0.069 0.000 0.274 119 L C -0.131 176.722 176.870 -0.028 0.000 1.012 119 L CA -0.098 54.736 54.840 -0.009 0.000 0.859 119 L CB 1.076 42.959 42.059 -0.293 0.000 1.224 119 L HN 0.623 nan 8.230 nan 0.000 0.429 120 G N 4.871 113.719 108.800 0.081 0.000 2.351 120 G HA2 0.401 4.319 3.960 -0.069 0.000 0.287 120 G HA3 0.401 4.319 3.960 -0.069 0.000 0.287 120 G C 0.384 175.282 174.900 -0.003 0.000 1.159 120 G CA -0.388 44.751 45.100 0.065 0.000 0.929 120 G HN 0.712 nan 8.290 nan 0.000 0.435 121 L N 2.092 123.268 121.223 -0.079 0.000 2.611 121 L HA 0.261 4.559 4.340 -0.069 0.000 0.229 121 L C 1.872 178.712 176.870 -0.050 0.000 1.137 121 L CA -0.097 54.650 54.840 -0.156 0.000 0.901 121 L CB -0.125 41.644 42.059 -0.484 0.000 1.098 121 L HN 0.593 nan 8.230 nan 0.000 0.456 122 A N -1.057 121.708 122.820 -0.092 0.000 2.336 122 A HA 0.440 4.719 4.320 -0.069 0.000 0.278 122 A C -0.575 176.793 177.584 -0.360 0.000 1.371 122 A CA -0.107 51.708 52.037 -0.370 0.000 0.842 122 A CB 0.062 18.889 19.000 -0.288 0.000 1.363 122 A HN 0.077 nan 8.150 nan 0.000 0.517 123 Y N -2.167 118.030 120.300 -0.171 0.000 2.392 123 Y HA 0.461 4.970 4.550 -0.068 0.000 0.323 123 Y C 1.712 177.594 175.900 -0.030 0.000 1.291 123 Y CA 0.151 58.217 58.100 -0.056 0.000 1.345 123 Y CB 0.827 39.259 38.460 -0.047 0.000 1.320 123 Y HN 0.656 nan 8.280 nan 0.000 0.518 124 A N 0.252 123.192 122.820 0.200 0.000 1.917 124 A HA -0.239 4.039 4.320 -0.069 0.000 0.219 124 A C 1.834 179.461 177.584 0.072 0.000 1.182 124 A CA 2.129 54.231 52.037 0.108 0.000 0.633 124 A CB -0.749 18.308 19.000 0.096 0.000 0.819 124 A HN 0.951 nan 8.150 nan 0.000 0.448 125 E N -0.684 119.570 120.200 0.090 0.000 2.273 125 E HA -0.176 4.133 4.350 -0.069 0.000 0.198 125 E C 1.470 178.099 176.600 0.050 0.000 1.002 125 E CA 1.371 57.815 56.400 0.074 0.000 0.828 125 E CB -0.267 29.500 29.700 0.111 0.000 0.747 125 E HN 0.946 nan 8.360 nan 0.000 0.491 126 I N -4.058 116.500 120.570 -0.020 0.000 4.081 126 I HA 0.371 4.500 4.170 -0.069 0.000 0.333 126 I C 0.585 176.634 176.117 -0.113 0.000 1.413 126 I CA -0.638 60.584 61.300 -0.130 0.000 1.110 126 I CB 0.463 38.198 38.000 -0.442 0.000 1.082 126 I HN -0.217 nan 8.210 nan 0.000 0.402 127 A N 2.181 124.974 122.820 -0.045 0.000 2.466 127 A HA 0.521 4.799 4.320 -0.069 0.000 0.238 127 A C 0.087 177.648 177.584 -0.039 0.000 1.074 127 A CA -0.034 51.990 52.037 -0.022 0.000 0.774 127 A CB 0.337 19.354 19.000 0.029 0.000 1.015 127 A HN 0.393 nan 8.150 nan 0.000 0.498 128 R N 1.225 121.698 120.500 -0.046 0.000 2.637 128 R HA 0.387 4.685 4.340 -0.069 0.000 0.291 128 R C -2.326 173.973 176.300 -0.001 0.000 0.963 128 R CA -1.986 54.079 56.100 -0.060 0.000 0.901 128 R CB 1.261 31.464 30.300 -0.163 0.000 1.160 128 R HN 0.449 nan 8.270 nan 0.000 0.457 129 P HA -0.021 nan 4.420 nan 0.000 0.224 129 P C -0.648 176.652 177.300 -0.000 0.000 1.157 129 P CA 0.909 64.009 63.100 -0.000 0.000 0.799 129 P CB 0.390 32.100 31.700 0.018 0.000 0.809 130 D N -3.120 117.286 120.400 0.009 0.000 2.692 130 D HA 0.076 4.674 4.640 -0.069 0.000 0.303 130 D C -0.119 176.193 176.300 0.019 0.000 1.278 130 D CA -0.662 53.344 54.000 0.010 0.000 0.852 130 D CB -0.407 40.399 40.800 0.011 0.000 1.375 130 D HN -0.258 nan 8.370 nan 0.000 0.453 131 D N -0.676 119.736 120.400 0.020 0.000 2.393 131 D HA -0.205 4.394 4.640 -0.069 0.000 0.220 131 D C 1.352 177.672 176.300 0.033 0.000 0.974 131 D CA 1.514 55.531 54.000 0.029 0.000 0.931 131 D CB -0.423 40.393 40.800 0.026 0.000 0.889 131 D HN 0.299 nan 8.370 nan 0.000 0.512 132 S N -0.746 114.971 115.700 0.028 0.000 2.461 132 S HA -0.039 4.390 4.470 -0.069 0.000 0.228 132 S C 0.900 175.523 174.600 0.039 0.000 1.005 132 S CA -0.496 57.721 58.200 0.029 0.000 0.942 132 S CB -0.522 62.692 63.200 0.023 0.000 0.776 132 S HN 0.235 nan 8.310 nan 0.000 0.514 133 L N 3.329 124.579 121.223 0.046 0.000 2.515 133 L HA 0.301 4.599 4.340 -0.069 0.000 0.281 133 L C 0.289 177.203 176.870 0.073 0.000 1.131 133 L CA 0.012 54.889 54.840 0.062 0.000 0.905 133 L CB -0.085 42.017 42.059 0.071 0.000 1.246 133 L HN 0.307 nan 8.230 nan 0.000 0.463 134 E N 6.949 127.191 120.200 0.070 0.000 2.406 134 E HA 0.093 4.402 4.350 -0.069 0.000 0.258 134 E C -2.109 174.551 176.600 0.101 0.000 1.043 134 E CA -1.471 54.971 56.400 0.071 0.000 0.929 134 E CB 0.513 30.240 29.700 0.045 0.000 0.969 134 E HN 0.413 nan 8.360 nan 0.000 0.462 135 P HA -0.090 nan 4.420 nan 0.000 0.268 135 P C -0.001 177.391 177.300 0.154 0.000 1.208 135 P CA -0.005 63.183 63.100 0.147 0.000 0.777 135 P CB 0.368 32.140 31.700 0.121 0.000 0.875 136 F N 2.107 122.087 119.950 0.050 0.000 2.091 136 F HA -0.240 4.245 4.527 -0.069 0.000 0.299 136 F C 1.969 177.763 175.800 -0.010 0.000 1.103 136 F CA 1.553 59.539 58.000 -0.023 0.000 1.228 136 F CB -0.651 38.231 39.000 -0.197 0.000 0.984 136 F HN 0.200 nan 8.300 nan 0.000 0.477 137 F N 1.284 121.184 119.950 -0.083 0.000 2.234 137 F HA -0.117 4.367 4.527 -0.071 0.000 0.299 137 F C 1.994 177.699 175.800 -0.157 0.000 1.087 137 F CA 1.978 59.878 58.000 -0.166 0.000 1.340 137 F CB -0.731 38.248 39.000 -0.034 0.000 1.031 137 F HN 0.002 nan 8.300 nan 0.000 0.500 138 D N -0.921 119.479 120.400 0.000 0.000 2.123 138 D HA -0.185 4.413 4.640 -0.069 0.000 0.196 138 D C 2.423 178.619 176.300 -0.173 0.000 0.992 138 D CA 1.774 55.748 54.000 -0.043 0.000 0.833 138 D CB -0.178 40.646 40.800 0.040 0.000 0.954 138 D HN 0.140 nan 8.370 nan 0.000 0.455 139 S N -0.017 115.546 115.700 -0.227 0.000 2.356 139 S HA -0.142 4.286 4.470 -0.069 0.000 0.223 139 S C 1.790 176.152 174.600 -0.396 0.000 1.032 139 S CA 0.466 58.504 58.200 -0.269 0.000 1.005 139 S CB -0.342 62.703 63.200 -0.259 0.000 0.867 139 S HN 0.200 nan 8.310 nan 0.000 0.449 140 L N 1.806 122.638 121.223 -0.652 0.000 2.043 140 L HA -0.073 4.225 4.340 -0.069 0.000 0.212 140 L C 2.117 178.702 176.870 -0.474 0.000 1.075 140 L CA 1.736 56.179 54.840 -0.662 0.000 0.752 140 L CB -0.662 40.847 42.059 -0.917 0.000 0.891 140 L HN 0.154 nan 8.230 nan 0.000 0.432 141 V N -0.693 118.931 119.914 -0.485 0.000 2.591 141 V HA -0.202 3.877 4.120 -0.069 0.000 0.249 141 V C 2.584 178.568 176.094 -0.184 0.000 1.053 141 V CA 1.705 63.816 62.300 -0.315 0.000 1.068 141 V CB -0.525 31.135 31.823 -0.271 0.000 0.689 141 V HN 0.480 nan 8.190 nan 0.000 0.462 142 K N -0.180 120.117 120.400 -0.171 0.000 2.097 142 K HA -0.164 4.115 4.320 -0.069 0.000 0.205 142 K C 2.015 178.540 176.600 -0.126 0.000 1.050 142 K CA 1.437 57.656 56.287 -0.113 0.000 0.938 142 K CB 0.032 32.476 32.500 -0.093 0.000 0.718 142 K HN 0.476 nan 8.250 nan 0.000 0.442 143 Q N -0.349 119.350 119.800 -0.168 0.000 2.282 143 Q HA 0.037 4.335 4.340 -0.069 0.000 0.206 143 Q C -0.120 175.756 176.000 -0.206 0.000 0.878 143 Q CA 0.327 56.032 55.803 -0.164 0.000 0.944 143 Q CB 1.364 30.010 28.738 -0.153 0.000 1.100 143 Q HN 0.320 nan 8.270 nan 0.000 0.509 144 T N -4.624 109.791 114.554 -0.233 0.000 2.804 144 T HA 0.274 4.583 4.350 -0.069 0.000 0.290 144 T C -0.070 174.470 174.700 -0.266 0.000 1.099 144 T CA -0.762 61.173 62.100 -0.274 0.000 1.011 144 T CB 0.851 69.604 68.868 -0.192 0.000 1.291 144 T HN 0.099 nan 8.240 nan 0.000 0.523 145 H N -0.871 118.166 119.070 -0.055 0.000 2.526 145 H HA 0.423 4.938 4.556 -0.068 0.000 0.274 145 H C 0.341 175.648 175.328 -0.035 0.000 0.999 145 H CA -0.446 55.579 56.048 -0.038 0.000 1.157 145 H CB 0.139 29.890 29.762 -0.019 0.000 1.407 145 H HN 0.237 nan 8.280 nan 0.000 0.568 146 V N 3.668 123.593 119.914 0.018 0.000 2.509 146 V HA -0.028 4.050 4.120 -0.069 0.000 0.297 146 V C -1.775 174.323 176.094 0.007 0.000 1.014 146 V CA -1.180 61.122 62.300 0.003 0.000 1.127 146 V CB 0.295 32.077 31.823 -0.069 0.000 0.925 146 V HN 0.200 nan 8.190 nan 0.000 0.480 147 P HA 0.082 nan 4.420 nan 0.000 0.270 147 P C -0.161 177.229 177.300 0.151 0.000 1.223 147 P CA -0.377 62.779 63.100 0.093 0.000 0.785 147 P CB 0.357 32.120 31.700 0.105 0.000 0.923 148 N N 2.263 121.065 118.700 0.169 0.000 3.124 148 N HA 0.265 4.964 4.740 -0.069 0.000 0.284 148 N C -1.272 174.458 175.510 0.366 0.000 1.209 148 N CA 0.086 53.315 53.050 0.298 0.000 1.149 148 N CB -1.139 37.476 38.487 0.213 0.000 1.434 148 N HN 0.183 nan 8.380 nan 0.000 0.529 149 L N 2.760 124.267 121.223 0.473 0.000 2.703 149 L HA 0.521 4.819 4.340 -0.069 0.000 0.257 149 L C -1.961 175.082 176.870 0.288 0.000 0.923 149 L CA -0.844 54.134 54.840 0.230 0.000 0.936 149 L CB 0.242 42.384 42.059 0.140 0.000 1.482 149 L HN 0.156 nan 8.230 nan 0.000 0.432 150 F N 1.256 121.188 119.950 -0.030 0.000 2.664 150 F HA 0.963 5.450 4.527 -0.067 0.000 0.317 150 F C -0.722 175.036 175.800 -0.070 0.000 1.108 150 F CA -0.318 57.639 58.000 -0.071 0.000 0.957 150 F CB 1.801 40.642 39.000 -0.264 0.000 1.365 150 F HN 0.657 nan 8.300 nan 0.000 0.475 151 S N 0.960 116.713 115.700 0.089 0.000 2.546 151 S HA 0.810 5.238 4.470 -0.069 0.000 0.274 151 S C -1.671 172.937 174.600 0.012 0.000 1.121 151 S CA -0.853 57.268 58.200 -0.131 0.000 0.887 151 S CB 1.841 64.764 63.200 -0.461 0.000 1.094 151 S HN 0.860 nan 8.310 nan 0.000 0.474 152 L N 1.861 123.042 121.223 -0.071 0.000 2.356 152 L HA 0.581 4.880 4.340 -0.069 0.000 0.277 152 L C -0.454 176.419 176.870 0.005 0.000 0.996 152 L CA -0.364 54.482 54.840 0.011 0.000 0.822 152 L CB 1.969 44.067 42.059 0.065 0.000 1.256 152 L HN 0.769 nan 8.230 nan 0.000 0.413 153 Q N 5.119 124.979 119.800 0.099 0.000 2.363 153 Q HA 0.478 4.776 4.340 -0.069 0.000 0.265 153 Q C -1.770 174.208 176.000 -0.036 0.000 1.032 153 Q CA -0.555 55.336 55.803 0.146 0.000 0.746 153 Q CB 1.512 30.410 28.738 0.266 0.000 1.237 153 Q HN 0.631 nan 8.270 nan 0.000 0.475 154 L N 3.590 124.737 121.223 -0.125 0.000 2.282 154 L HA 0.524 4.822 4.340 -0.069 0.000 0.288 154 L C -0.418 176.385 176.870 -0.112 0.000 1.033 154 L CA -0.794 53.832 54.840 -0.357 0.000 0.807 154 L CB 1.339 43.029 42.059 -0.615 0.000 1.209 154 L HN 0.666 nan 8.230 nan 0.000 0.423 155 c N 2.136 120.736 118.600 -0.001 0.000 2.365 155 c HA 0.799 5.328 4.570 -0.069 0.000 0.349 155 c C 0.909 175.103 174.090 0.174 0.000 1.191 155 c CA -0.554 55.821 56.329 0.077 0.000 2.114 155 c CB 1.211 43.754 42.510 0.055 0.000 2.367 155 c HN 0.929 nan 8.230 nan 0.000 0.530 156 G N 0.474 109.338 108.800 0.107 0.000 2.454 156 G HA2 0.640 4.558 3.960 -0.069 0.000 0.329 156 G HA3 0.640 4.558 3.960 -0.069 0.000 0.329 156 G C -0.114 174.825 174.900 0.065 0.000 1.177 156 G CA -0.095 45.073 45.100 0.114 0.000 0.951 156 G HN 1.168 nan 8.290 nan 0.000 0.485 170 V N 1.632 121.509 119.914 -0.061 0.000 3.141 170 V HA 1.137 5.215 4.120 -0.069 0.000 0.312 170 V C 0.383 176.473 176.094 -0.007 0.000 1.157 170 V CA -0.107 62.175 62.300 -0.031 0.000 1.041 170 V CB 1.399 33.181 31.823 -0.067 0.000 1.071 170 V HN 1.124 nan 8.190 nan 0.000 0.441 171 G N -1.555 107.298 108.800 0.088 0.000 2.866 171 G HA2 0.975 4.894 3.960 -0.069 0.000 0.289 171 G HA3 0.975 4.894 3.960 -0.069 0.000 0.289 171 G C -0.399 174.581 174.900 0.135 0.000 1.396 171 G CA -0.280 44.866 45.100 0.076 0.000 0.848 171 G HN 1.906 nan 8.290 nan 0.000 0.515 172 G N -1.617 107.213 108.800 0.051 0.000 2.317 172 G HA2 0.552 4.470 3.960 -0.069 0.000 0.293 172 G HA3 0.552 4.470 3.960 -0.069 0.000 0.293 172 G C -1.388 173.513 174.900 0.001 0.000 1.287 172 G CA 0.048 45.150 45.100 0.004 0.000 0.850 172 G HN 1.207 nan 8.290 nan 0.000 0.515 173 S N -0.263 115.444 115.700 0.012 0.000 2.538 173 S HA 0.689 5.117 4.470 -0.069 0.000 0.288 173 S C -0.454 174.182 174.600 0.060 0.000 1.108 173 S CA -0.505 57.724 58.200 0.048 0.000 0.971 173 S CB 1.685 64.937 63.200 0.085 0.000 1.041 173 S HN 0.752 nan 8.310 nan 0.000 0.483 174 M N 4.618 124.252 119.600 0.057 0.000 2.023 174 M HA 0.437 4.876 4.480 -0.069 0.000 0.325 174 M C -1.639 174.729 176.300 0.113 0.000 0.963 174 M CA -0.701 54.639 55.300 0.066 0.000 0.928 174 M CB 0.117 32.713 32.600 -0.006 0.000 1.429 174 M HN 0.439 nan 8.290 nan 0.000 0.404 175 I N 6.507 127.175 120.570 0.164 0.000 2.308 175 I HA 0.209 4.338 4.170 -0.069 0.000 0.293 175 I C -0.165 176.080 176.117 0.212 0.000 1.078 175 I CA -0.310 61.098 61.300 0.181 0.000 1.292 175 I CB -0.178 37.950 38.000 0.213 0.000 1.423 175 I HN 0.665 nan 8.210 nan 0.000 0.493 176 I N 5.411 126.106 120.570 0.210 0.000 2.337 176 I HA 0.416 4.545 4.170 -0.069 0.000 0.291 176 I C 1.156 177.437 176.117 0.272 0.000 1.046 176 I CA 0.280 61.756 61.300 0.293 0.000 1.324 176 I CB 0.876 39.038 38.000 0.270 0.000 1.409 176 I HN 0.843 nan 8.210 nan 0.000 0.494 177 G N 3.544 112.542 108.800 0.329 0.000 2.134 177 G HA2 0.100 4.018 3.960 -0.069 0.000 0.209 177 G HA3 0.100 4.018 3.960 -0.069 0.000 0.209 177 G C 0.168 175.177 174.900 0.182 0.000 0.993 177 G CA -0.334 44.911 45.100 0.242 0.000 0.669 177 G HN 1.272 nan 8.290 nan 0.000 0.519 178 G N -1.265 107.642 108.800 0.178 0.000 2.323 178 G HA2 0.531 4.450 3.960 -0.069 0.000 0.291 178 G HA3 0.531 4.450 3.960 -0.069 0.000 0.291 178 G C -1.508 173.472 174.900 0.132 0.000 1.278 178 G CA -0.304 44.879 45.100 0.139 0.000 0.860 178 G HN 0.820 nan 8.290 nan 0.000 0.504 179 I N 1.018 121.667 120.570 0.132 0.000 2.433 179 I HA 0.358 4.486 4.170 -0.069 0.000 0.292 179 I C -1.143 175.062 176.117 0.148 0.000 1.001 179 I CA -0.649 60.745 61.300 0.156 0.000 1.119 179 I CB 2.145 40.186 38.000 0.068 0.000 1.289 179 I HN 0.352 nan 8.210 nan 0.000 0.438 180 D N 5.261 125.788 120.400 0.211 0.000 2.349 180 D HA 0.209 4.808 4.640 -0.069 0.000 0.232 180 D C 0.729 176.970 176.300 -0.098 0.000 1.071 180 D CA -0.252 53.793 54.000 0.076 0.000 0.832 180 D CB 0.975 41.819 40.800 0.073 0.000 1.086 180 D HN 0.569 nan 8.370 nan 0.000 0.504 181 H N 1.408 120.433 119.070 -0.076 0.000 2.547 181 H HA -0.045 4.469 4.556 -0.069 0.000 0.272 181 H C 1.742 176.812 175.328 -0.430 0.000 0.989 181 H CA 0.578 56.408 56.048 -0.363 0.000 1.214 181 H CB 0.552 30.140 29.762 -0.289 0.000 1.389 181 H HN 0.349 nan 8.280 nan 0.000 0.577 182 S N 0.688 116.301 115.700 -0.145 0.000 2.481 182 S HA -0.012 4.417 4.470 -0.069 0.000 0.231 182 S C 1.896 176.378 174.600 -0.196 0.000 0.996 182 S CA 0.371 58.483 58.200 -0.147 0.000 0.942 182 S CB -0.301 62.853 63.200 -0.077 0.000 0.768 182 S HN 0.288 nan 8.310 nan 0.000 0.520 183 L N 0.087 121.134 121.223 -0.294 0.000 2.554 183 L HA 0.336 4.634 4.340 -0.069 0.000 0.225 183 L C 0.240 176.920 176.870 -0.316 0.000 1.104 183 L CA -0.202 54.436 54.840 -0.337 0.000 0.866 183 L CB -0.062 41.696 42.059 -0.503 0.000 1.047 183 L HN 0.530 nan 8.230 nan 0.000 0.468 184 Y N -2.005 118.059 120.300 -0.393 0.000 2.545 184 Y HA 0.669 5.177 4.550 -0.070 0.000 0.348 184 Y C -0.051 175.796 175.900 -0.089 0.000 1.002 184 Y CA -1.428 56.551 58.100 -0.202 0.000 1.039 184 Y CB 0.751 39.122 38.460 -0.148 0.000 1.271 184 Y HN -0.089 nan 8.280 nan 0.000 0.467 185 T N -0.616 113.998 114.554 0.100 0.000 2.936 185 T HA 0.748 5.056 4.350 -0.069 0.000 0.282 185 T C 0.709 175.528 174.700 0.197 0.000 1.003 185 T CA -0.170 61.959 62.100 0.048 0.000 1.005 185 T CB 0.974 69.838 68.868 -0.005 0.000 1.097 185 T HN 1.988 nan 8.240 nan 0.000 0.532 186 G N 1.248 110.126 108.800 0.130 0.000 2.564 186 G HA2 -0.149 3.769 3.960 -0.069 0.000 0.273 186 G HA3 -0.149 3.769 3.960 -0.069 0.000 0.273 186 G C -0.073 174.979 174.900 0.252 0.000 1.242 186 G CA -0.034 45.166 45.100 0.167 0.000 0.951 186 G HN 1.174 nan 8.290 nan 0.000 0.564 187 S N -0.698 115.125 115.700 0.205 0.000 2.638 187 S HA 0.662 5.090 4.470 -0.069 0.000 0.298 187 S C 0.249 174.815 174.600 -0.057 0.000 1.111 187 S CA -0.577 57.671 58.200 0.080 0.000 1.027 187 S CB 1.573 64.736 63.200 -0.062 0.000 1.064 187 S HN 0.639 nan 8.310 nan 0.000 0.525 188 L N 2.215 123.263 121.223 -0.290 0.000 2.281 188 L HA 0.325 4.624 4.340 -0.069 0.000 0.285 188 L C -1.106 175.304 176.870 -0.767 0.000 1.074 188 L CA -0.201 54.303 54.840 -0.560 0.000 0.817 188 L CB 0.360 42.014 42.059 -0.675 0.000 1.168 188 L HN 0.635 nan 8.230 nan 0.000 0.434 189 W N 3.179 124.025 121.300 -0.756 0.000 2.433 189 W HA 0.417 5.036 4.660 -0.070 0.000 0.315 189 W C -0.565 175.264 176.519 -1.151 0.000 1.087 189 W CA -0.175 56.582 57.345 -0.981 0.000 1.205 189 W CB 0.821 29.435 29.460 -1.410 0.000 1.288 189 W HN 0.215 nan 8.180 nan 0.000 0.504 190 Y N 1.580 121.748 120.300 -0.220 0.000 2.377 190 Y HA 0.512 5.020 4.550 -0.070 0.000 0.339 190 Y C 0.454 176.616 175.900 0.436 0.000 1.011 190 Y CA -0.894 57.234 58.100 0.047 0.000 1.093 190 Y CB 2.215 40.664 38.460 -0.018 0.000 1.201 190 Y HN 0.172 nan 8.280 nan 0.000 0.455 191 T N 5.613 120.535 114.554 0.613 0.000 2.863 191 T HA 0.496 4.804 4.350 -0.069 0.000 0.285 191 T C -2.896 171.979 174.700 0.292 0.000 1.009 191 T CA -2.561 59.824 62.100 0.474 0.000 0.989 191 T CB 1.111 70.226 68.868 0.411 0.000 1.004 191 T HN 0.267 nan 8.240 nan 0.000 0.455 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.440 176.963 177.300 0.171 0.000 1.218 192 P CA -0.205 62.991 63.100 0.161 0.000 0.780 192 P CB 0.446 32.219 31.700 0.122 0.000 0.901 193 I N 3.556 124.232 120.570 0.177 0.000 2.363 193 I HA 0.127 4.255 4.170 -0.069 0.000 0.292 193 I C 2.169 178.383 176.117 0.163 0.000 1.075 193 I CA -0.147 61.284 61.300 0.218 0.000 1.333 193 I CB 0.401 38.571 38.000 0.284 0.000 1.415 193 I HN 0.402 nan 8.210 nan 0.000 0.502 194 R N 5.614 126.218 120.500 0.173 0.000 2.091 194 R HA -0.020 4.278 4.340 -0.069 0.000 0.238 194 R C 0.788 177.142 176.300 0.091 0.000 1.136 194 R CA 1.359 57.536 56.100 0.128 0.000 0.959 194 R CB 0.247 30.634 30.300 0.145 0.000 0.856 194 R HN 0.597 nan 8.270 nan 0.000 0.437 195 R N 0.154 120.740 120.500 0.144 0.000 2.626 195 R HA 0.112 4.410 4.340 -0.069 0.000 0.274 195 R C -1.516 174.846 176.300 0.103 0.000 1.031 195 R CA -0.438 55.688 56.100 0.043 0.000 0.898 195 R CB 1.570 31.800 30.300 -0.115 0.000 1.222 195 R HN 0.010 nan 8.270 nan 0.000 0.455 196 E N 4.807 124.903 120.200 -0.174 0.000 1.802 196 E HA 0.056 4.364 4.350 -0.069 0.000 0.265 196 E C -0.221 176.279 176.600 -0.166 0.000 1.168 196 E CA 0.081 56.110 56.400 -0.619 0.000 1.033 196 E CB 0.243 29.303 29.700 -1.066 0.000 1.095 196 E HN 0.458 nan 8.360 nan 0.000 0.436 197 W N 2.011 123.228 121.300 -0.138 0.000 4.502 197 W HA 0.167 4.786 4.660 -0.069 0.000 0.167 197 W C -0.277 176.200 176.519 -0.070 0.000 3.449 197 W CA -0.350 56.957 57.345 -0.064 0.000 1.214 197 W CB -0.604 28.800 29.460 -0.094 0.000 2.088 197 W HN 0.054 nan 8.180 nan 0.000 0.386 198 Y N 0.972 121.021 120.300 -0.420 0.000 2.279 198 Y HA 0.171 4.679 4.550 -0.069 0.000 0.350 198 Y C -0.047 175.783 175.900 -0.118 0.000 1.288 198 Y CA 0.184 58.056 58.100 -0.379 0.000 1.547 198 Y CB 0.002 38.076 38.460 -0.643 0.000 1.381 198 Y HN -0.158 nan 8.280 nan 0.000 0.630 199 Y N 1.073 121.559 120.300 0.311 0.000 2.627 199 Y HA 0.134 4.642 4.550 -0.070 0.000 0.347 199 Y C 0.311 176.366 175.900 0.259 0.000 1.099 199 Y CA -0.505 57.803 58.100 0.347 0.000 1.408 199 Y CB -0.218 38.473 38.460 0.385 0.000 1.247 199 Y HN 0.402 nan 8.280 nan 0.000 0.506 200 E N 3.086 123.510 120.200 0.374 0.000 2.249 200 E HA 0.567 4.876 4.350 -0.069 0.000 0.280 200 E C -0.812 175.942 176.600 0.256 0.000 1.016 200 E CA -0.563 56.011 56.400 0.290 0.000 0.830 200 E CB 0.971 30.912 29.700 0.401 0.000 1.081 200 E HN 0.446 nan 8.360 nan 0.000 0.395 201 V N 1.280 121.306 119.914 0.186 0.000 3.105 201 V HA 0.608 4.687 4.120 -0.069 0.000 0.311 201 V C -0.734 175.416 176.094 0.094 0.000 1.287 201 V CA -1.021 61.363 62.300 0.141 0.000 1.066 201 V CB 1.853 33.749 31.823 0.123 0.000 1.105 201 V HN 0.513 nan 8.190 nan 0.000 0.462 202 I N 1.683 122.282 120.570 0.048 0.000 2.439 202 I HA 0.465 4.593 4.170 -0.069 0.000 0.285 202 I C -1.024 175.067 176.117 -0.043 0.000 1.021 202 I CA -0.339 60.978 61.300 0.028 0.000 1.091 202 I CB 1.398 39.419 38.000 0.035 0.000 1.242 202 I HN 0.504 nan 8.210 nan 0.000 0.439 203 I N 6.606 127.149 120.570 -0.045 0.000 2.379 203 I HA 0.048 4.177 4.170 -0.069 0.000 0.290 203 I C 1.317 177.380 176.117 -0.089 0.000 1.063 203 I CA 0.213 61.429 61.300 -0.139 0.000 1.351 203 I CB 1.333 39.220 38.000 -0.188 0.000 1.410 203 I HN 0.498 nan 8.210 nan 0.000 0.505 204 V N 3.413 123.256 119.914 -0.119 0.000 3.660 204 V HA 0.437 4.515 4.120 -0.069 0.000 0.276 204 V C 0.632 176.695 176.094 -0.052 0.000 1.317 204 V CA -0.051 62.233 62.300 -0.027 0.000 1.097 204 V CB -0.697 31.104 31.823 -0.035 0.000 0.863 204 V HN 0.798 nan 8.190 nan 0.000 0.438 205 R N -0.587 119.750 120.500 -0.273 0.000 2.858 205 R HA 0.608 4.907 4.340 -0.069 0.000 0.252 205 R C -2.431 173.653 176.300 -0.361 0.000 1.063 205 R CA -0.350 55.567 56.100 -0.305 0.000 0.955 205 R CB 2.169 32.229 30.300 -0.400 0.000 1.259 205 R HN 0.002 nan 8.270 nan 0.000 0.477 206 V N 2.908 122.620 119.914 -0.338 0.000 2.588 206 V HA 0.514 4.592 4.120 -0.069 0.000 0.304 206 V C -0.669 175.408 176.094 -0.027 0.000 1.042 206 V CA -0.710 61.474 62.300 -0.192 0.000 0.877 206 V CB 1.903 33.547 31.823 -0.298 0.000 0.996 206 V HN 0.751 nan 8.190 nan 0.000 0.425 207 E N 4.201 124.424 120.200 0.039 0.000 2.238 207 E HA 0.665 4.973 4.350 -0.069 0.000 0.267 207 E C -1.375 175.242 176.600 0.030 0.000 0.887 207 E CA -0.730 55.699 56.400 0.048 0.000 0.769 207 E CB 3.091 32.858 29.700 0.113 0.000 1.187 207 E HN 0.526 nan 8.360 nan 0.000 0.416 208 I N 2.690 123.279 120.570 0.031 0.000 2.418 208 I HA 0.186 4.314 4.170 -0.069 0.000 0.287 208 I C -0.353 175.794 176.117 0.051 0.000 1.008 208 I CA -0.803 60.522 61.300 0.041 0.000 1.104 208 I CB 1.391 39.410 38.000 0.032 0.000 1.264 208 I HN 0.480 nan 8.210 nan 0.000 0.438 209 N N 5.157 123.898 118.700 0.068 0.000 2.698 209 N HA -0.222 4.477 4.740 -0.069 0.000 0.258 209 N C 1.007 176.546 175.510 0.048 0.000 0.978 209 N CA 1.449 54.537 53.050 0.064 0.000 0.777 209 N CB -0.636 37.890 38.487 0.064 0.000 0.907 209 N HN 1.149 nan 8.380 nan 0.000 0.543 210 G N -1.623 107.207 108.800 0.050 0.000 2.234 210 G HA2 -0.338 3.580 3.960 -0.069 0.000 0.260 210 G HA3 -0.338 3.580 3.960 -0.069 0.000 0.260 210 G C -0.124 174.796 174.900 0.033 0.000 0.987 210 G CA 0.415 45.544 45.100 0.048 0.000 0.625 210 G HN 0.475 nan 8.290 nan 0.000 0.532 211 Q N 1.364 121.180 119.800 0.026 0.000 2.294 211 Q HA 0.273 4.571 4.340 -0.069 0.000 0.257 211 Q C -0.388 175.618 176.000 0.009 0.000 0.955 211 Q CA -0.346 55.465 55.803 0.013 0.000 0.936 211 Q CB 1.318 30.062 28.738 0.009 0.000 1.188 211 Q HN 0.437 nan 8.270 nan 0.000 0.420 212 D N 2.439 122.835 120.400 -0.006 0.000 2.425 212 D HA -0.029 4.570 4.640 -0.069 0.000 0.247 212 D C 0.790 177.096 176.300 0.010 0.000 1.147 212 D CA -0.106 53.886 54.000 -0.014 0.000 0.879 212 D CB 1.086 41.861 40.800 -0.041 0.000 1.179 212 D HN 0.338 nan 8.370 nan 0.000 0.456 213 L N 3.558 124.806 121.223 0.042 0.000 2.291 213 L HA -0.027 4.272 4.340 -0.069 0.000 0.214 213 L C 1.149 178.042 176.870 0.038 0.000 1.120 213 L CA 0.858 55.731 54.840 0.056 0.000 0.799 213 L CB -0.489 41.642 42.059 0.120 0.000 0.925 213 L HN 0.578 nan 8.230 nan 0.000 0.446 214 K N 0.379 120.803 120.400 0.041 0.000 3.619 214 K HA -0.198 4.081 4.320 -0.069 0.000 0.275 214 K C -0.571 176.015 176.600 -0.023 0.000 0.993 214 K CA 0.583 56.874 56.287 0.006 0.000 0.787 214 K CB -1.339 31.154 32.500 -0.010 0.000 1.431 214 K HN 0.284 nan 8.250 nan 0.000 0.451 215 M N 0.298 119.870 119.600 -0.047 0.000 2.518 215 M HA 0.224 4.662 4.480 -0.069 0.000 0.300 215 M C -0.008 176.161 176.300 -0.217 0.000 1.175 215 M CA -0.994 54.203 55.300 -0.172 0.000 0.890 215 M CB 1.682 34.095 32.600 -0.312 0.000 1.710 215 M HN 0.036 nan 8.290 nan 0.000 0.453 216 D N 1.377 121.669 120.400 -0.180 0.000 2.571 216 D HA -0.041 4.557 4.640 -0.069 0.000 0.231 216 D C 1.050 177.212 176.300 -0.230 0.000 1.133 216 D CA 0.178 54.094 54.000 -0.140 0.000 0.862 216 D CB 1.060 41.801 40.800 -0.098 0.000 1.179 216 D HN 0.911 nan 8.370 nan 0.000 0.474 217 c N 3.698 122.245 118.600 -0.088 0.000 2.456 217 c HA 0.049 4.577 4.570 -0.069 0.000 0.279 217 c C 2.162 176.260 174.090 0.014 0.000 1.427 217 c CA -0.308 56.034 56.329 0.021 0.000 1.778 217 c CB -0.468 42.153 42.510 0.185 0.000 1.842 217 c HN 0.598 nan 8.230 nan 0.000 0.531 218 K N 1.081 121.472 120.400 -0.016 0.000 2.113 218 K HA -0.163 4.115 4.320 -0.069 0.000 0.208 218 K C 2.112 178.713 176.600 0.001 0.000 1.047 218 K CA 1.768 58.065 56.287 0.016 0.000 0.928 218 K CB -0.240 32.272 32.500 0.020 0.000 0.716 218 K HN 0.591 nan 8.250 nan 0.000 0.446 219 E N 0.003 120.120 120.200 -0.138 0.000 2.160 219 E HA -0.192 4.116 4.350 -0.069 0.000 0.195 219 E C 1.947 178.486 176.600 -0.103 0.000 0.991 219 E CA 1.317 57.612 56.400 -0.175 0.000 0.810 219 E CB -0.236 29.276 29.700 -0.313 0.000 0.742 219 E HN 0.427 nan 8.360 nan 0.000 0.466 220 Y N 0.767 121.094 120.300 0.045 0.000 2.314 220 Y HA -0.015 4.493 4.550 -0.069 0.000 0.293 220 Y C 1.819 177.756 175.900 0.062 0.000 1.129 220 Y CA 0.748 58.872 58.100 0.039 0.000 1.201 220 Y CB -0.079 38.388 38.460 0.011 0.000 0.999 220 Y HN 0.057 nan 8.280 nan 0.000 0.541 221 N N -1.436 117.398 118.700 0.225 0.000 2.184 221 N HA -0.054 4.644 4.740 -0.069 0.000 0.206 221 N C 1.021 176.630 175.510 0.165 0.000 1.151 221 N CA -0.004 53.146 53.050 0.168 0.000 0.878 221 N CB -0.131 38.437 38.487 0.135 0.000 1.014 221 N HN 0.220 nan 8.380 nan 0.000 0.512 222 Y N 2.977 123.304 120.300 0.045 0.000 1.422 222 Y HA -0.475 4.034 4.550 -0.069 0.000 0.102 222 Y C 2.055 177.982 175.900 0.045 0.000 0.714 222 Y CA 2.443 60.560 58.100 0.029 0.000 0.455 222 Y CB -1.075 37.397 38.460 0.020 0.000 0.553 222 Y HN 0.062 nan 8.280 nan 0.000 0.752 223 D N 0.410 120.504 120.400 -0.509 0.000 2.084 223 D HA -0.017 4.581 4.640 -0.069 0.000 0.196 223 D C -0.036 176.197 176.300 -0.111 0.000 0.985 223 D CA 2.164 55.845 54.000 -0.532 0.000 0.826 223 D CB -0.080 40.430 40.800 -0.483 0.000 0.978 223 D HN 0.561 nan 8.370 nan 0.000 0.456 224 K N -2.016 118.364 120.400 -0.034 0.000 2.712 224 K HA 0.325 4.604 4.320 -0.069 0.000 0.274 224 K C -1.670 174.928 176.600 -0.004 0.000 1.025 224 K CA -0.721 55.590 56.287 0.040 0.000 0.904 224 K CB 0.612 33.161 32.500 0.081 0.000 1.392 224 K HN -0.178 nan 8.250 nan 0.000 0.392 225 S N 2.437 118.160 115.700 0.039 0.000 2.475 225 S HA 0.734 5.162 4.470 -0.069 0.000 0.298 225 S C -0.102 174.515 174.600 0.029 0.000 1.119 225 S CA -0.834 57.382 58.200 0.026 0.000 1.085 225 S CB 0.513 63.743 63.200 0.050 0.000 1.028 225 S HN 0.571 nan 8.310 nan 0.000 0.489 226 I N -1.123 119.452 120.570 0.009 0.000 2.969 226 I HA 0.705 4.833 4.170 -0.069 0.000 0.307 226 I C -1.271 174.918 176.117 0.120 0.000 1.149 226 I CA -1.299 60.038 61.300 0.062 0.000 1.008 226 I CB 1.865 39.838 38.000 -0.045 0.000 1.232 226 I HN 0.249 nan 8.210 nan 0.000 0.435 227 V N 2.996 123.043 119.914 0.221 0.000 2.320 227 V HA 0.267 4.345 4.120 -0.069 0.000 0.265 227 V C -0.760 175.499 176.094 0.275 0.000 1.048 227 V CA 0.158 62.608 62.300 0.250 0.000 0.865 227 V CB 0.371 32.372 31.823 0.297 0.000 1.043 227 V HN 0.741 nan 8.190 nan 0.000 0.474 228 D N 3.084 123.597 120.400 0.188 0.000 2.464 228 D HA 0.249 4.848 4.640 -0.069 0.000 0.243 228 D C 1.264 177.641 176.300 0.128 0.000 1.104 228 D CA -0.003 54.092 54.000 0.158 0.000 0.883 228 D CB 1.598 42.467 40.800 0.114 0.000 1.050 228 D HN 0.453 nan 8.370 nan 0.000 0.524 229 S N 1.488 117.253 115.700 0.108 0.000 2.453 229 S HA -0.019 4.409 4.470 -0.069 0.000 0.231 229 S C 1.958 176.598 174.600 0.068 0.000 1.005 229 S CA 0.489 58.735 58.200 0.077 0.000 0.949 229 S CB -0.042 63.167 63.200 0.016 0.000 0.774 229 S HN 0.411 nan 8.310 nan 0.000 0.510 230 G N 0.319 109.146 108.800 0.045 0.000 2.848 230 G HA2 0.288 4.207 3.960 -0.069 0.000 0.208 230 G HA3 0.288 4.207 3.960 -0.069 0.000 0.208 230 G C 0.247 175.168 174.900 0.036 0.000 1.152 230 G CA 0.274 45.376 45.100 0.003 0.000 0.789 230 G HN 0.481 nan 8.290 nan 0.000 0.531 231 T N -1.415 113.182 114.554 0.072 0.000 2.916 231 T HA 0.451 4.760 4.350 -0.069 0.000 0.292 231 T C 1.099 175.852 174.700 0.088 0.000 1.055 231 T CA -0.370 61.775 62.100 0.075 0.000 1.009 231 T CB 2.089 71.000 68.868 0.073 0.000 1.118 231 T HN -0.070 nan 8.240 nan 0.000 0.497 232 T N 1.836 116.437 114.554 0.078 0.000 2.837 232 T HA 0.110 4.419 4.350 -0.069 0.000 0.248 232 T C 0.898 175.642 174.700 0.073 0.000 1.033 232 T CA 0.489 62.639 62.100 0.084 0.000 1.150 232 T CB -0.124 68.785 68.868 0.069 0.000 0.865 232 T HN 0.350 nan 8.240 nan 0.000 0.425 233 N N 1.472 120.198 118.700 0.044 0.000 2.424 233 N HA 0.298 4.997 4.740 -0.069 0.000 0.257 233 N C -0.718 174.805 175.510 0.022 0.000 1.250 233 N CA -0.550 52.510 53.050 0.017 0.000 0.946 233 N CB 0.255 38.730 38.487 -0.021 0.000 1.175 233 N HN 0.096 nan 8.380 nan 0.000 0.477 234 L N 1.491 122.716 121.223 0.003 0.000 2.315 234 L HA 0.254 4.553 4.340 -0.069 0.000 0.283 234 L C -0.189 176.673 176.870 -0.013 0.000 1.089 234 L CA 0.198 55.039 54.840 0.002 0.000 0.833 234 L CB -0.143 41.911 42.059 -0.009 0.000 1.170 234 L HN 0.358 nan 8.230 nan 0.000 0.442 235 R N 5.984 126.484 120.500 0.000 0.000 2.393 235 R HA 0.673 4.971 4.340 -0.069 0.000 0.310 235 R C -1.253 175.065 176.300 0.029 0.000 0.968 235 R CA -0.729 55.367 56.100 -0.008 0.000 0.867 235 R CB 1.375 31.660 30.300 -0.025 0.000 1.124 235 R HN 0.608 nan 8.270 nan 0.000 0.450 236 L N 4.094 125.355 121.223 0.063 0.000 2.362 236 L HA 0.519 4.817 4.340 -0.069 0.000 0.271 236 L C -2.284 174.648 176.870 0.104 0.000 1.002 236 L CA -2.669 52.243 54.840 0.119 0.000 0.818 236 L CB 2.216 44.394 42.059 0.198 0.000 1.298 236 L HN 0.311 nan 8.230 nan 0.000 0.420 237 P HA 0.011 nan 4.420 nan 0.000 0.267 237 P C 0.301 177.632 177.300 0.053 0.000 1.200 237 P CA -0.268 62.862 63.100 0.050 0.000 0.772 237 P CB 0.752 32.480 31.700 0.047 0.000 0.855 238 K N 2.174 122.570 120.400 -0.006 0.000 2.066 238 K HA -0.321 3.957 4.320 -0.069 0.000 0.221 238 K C 1.741 178.396 176.600 0.092 0.000 1.056 238 K CA 2.185 58.497 56.287 0.041 0.000 0.950 238 K CB -0.236 32.246 32.500 -0.030 0.000 0.726 238 K HN 0.101 nan 8.250 nan 0.000 0.456 239 K N 0.157 120.564 120.400 0.012 0.000 2.097 239 K HA -0.070 4.208 4.320 -0.069 0.000 0.206 239 K C 1.821 178.439 176.600 0.030 0.000 1.049 239 K CA 1.316 57.602 56.287 -0.000 0.000 0.933 239 K CB -0.104 32.362 32.500 -0.057 0.000 0.717 239 K HN 0.154 nan 8.250 nan 0.000 0.442 240 V N 0.073 120.029 119.914 0.069 0.000 2.535 240 V HA -0.087 3.992 4.120 -0.069 0.000 0.246 240 V C 1.925 178.101 176.094 0.138 0.000 1.045 240 V CA 1.115 63.480 62.300 0.108 0.000 1.058 240 V CB -0.587 31.343 31.823 0.179 0.000 0.689 240 V HN 0.164 nan 8.190 nan 0.000 0.461 241 F N 1.861 121.830 119.950 0.031 0.000 2.126 241 F HA -0.196 4.289 4.527 -0.069 0.000 0.299 241 F C 2.312 178.134 175.800 0.038 0.000 1.096 241 F CA 2.149 60.174 58.000 0.042 0.000 1.255 241 F CB -0.137 38.889 39.000 0.042 0.000 0.997 241 F HN 0.215 nan 8.300 nan 0.000 0.479 242 E N 0.164 120.370 120.200 0.011 0.000 2.072 242 E HA -0.157 4.152 4.350 -0.069 0.000 0.191 242 E C 2.390 178.899 176.600 -0.151 0.000 0.985 242 E CA 0.978 57.314 56.400 -0.106 0.000 0.801 242 E CB -0.454 29.247 29.700 0.002 0.000 0.750 242 E HN 0.494 nan 8.360 nan 0.000 0.452 243 A N 1.589 124.360 122.820 -0.081 0.000 1.902 243 A HA -0.096 4.183 4.320 -0.069 0.000 0.217 243 A C 2.391 179.918 177.584 -0.096 0.000 1.181 243 A CA 1.629 53.623 52.037 -0.072 0.000 0.623 243 A CB -0.629 18.358 19.000 -0.023 0.000 0.818 243 A HN 0.286 nan 8.150 nan 0.000 0.443 244 A N -0.417 122.342 122.820 -0.102 0.000 1.858 244 A HA -0.016 4.262 4.320 -0.069 0.000 0.216 244 A C 2.224 179.708 177.584 -0.167 0.000 1.190 244 A CA 1.893 53.870 52.037 -0.100 0.000 0.617 244 A CB -1.054 17.906 19.000 -0.066 0.000 0.827 244 A HN 0.446 nan 8.150 nan 0.000 0.443 245 V N 0.545 120.260 119.914 -0.333 0.000 2.343 245 V HA -0.279 3.799 4.120 -0.069 0.000 0.247 245 V C 2.509 178.343 176.094 -0.434 0.000 1.051 245 V CA 2.325 64.365 62.300 -0.433 0.000 1.036 245 V CB -0.783 30.643 31.823 -0.661 0.000 0.654 245 V HN 0.642 nan 8.190 nan 0.000 0.451 246 K N 0.129 120.336 120.400 -0.322 0.000 2.001 246 K HA -0.253 4.026 4.320 -0.069 0.000 0.214 246 K C 2.528 179.010 176.600 -0.197 0.000 1.050 246 K CA 2.100 58.236 56.287 -0.250 0.000 0.934 246 K CB -0.425 31.974 32.500 -0.167 0.000 0.718 246 K HN 0.394 nan 8.250 nan 0.000 0.443 247 S N 0.383 116.001 115.700 -0.136 0.000 2.383 247 S HA -0.093 4.335 4.470 -0.069 0.000 0.229 247 S C 1.893 176.461 174.600 -0.054 0.000 1.030 247 S CA 1.257 59.411 58.200 -0.077 0.000 1.002 247 S CB -0.168 63.006 63.200 -0.042 0.000 0.829 247 S HN 0.310 nan 8.310 nan 0.000 0.467 248 I N 0.492 121.023 120.570 -0.066 0.000 2.333 248 I HA -0.092 4.037 4.170 -0.069 0.000 0.246 248 I C 2.465 178.580 176.117 -0.004 0.000 1.106 248 I CA 0.795 62.132 61.300 0.061 0.000 1.411 248 I CB -0.271 37.862 38.000 0.222 0.000 1.082 248 I HN 0.167 nan 8.210 nan 0.000 0.420 249 K N 1.229 121.424 120.400 -0.341 0.000 2.000 249 K HA -0.264 4.015 4.320 -0.069 0.000 0.218 249 K C 2.283 178.810 176.600 -0.122 0.000 1.053 249 K CA 2.074 58.156 56.287 -0.343 0.000 0.946 249 K CB -0.419 31.753 32.500 -0.547 0.000 0.723 249 K HN 0.324 nan 8.250 nan 0.000 0.446 250 A N 1.146 123.892 122.820 -0.124 0.000 1.892 250 A HA -0.229 4.049 4.320 -0.069 0.000 0.218 250 A C 2.340 179.895 177.584 -0.048 0.000 1.188 250 A CA 2.282 54.274 52.037 -0.075 0.000 0.631 250 A CB -0.923 18.035 19.000 -0.070 0.000 0.822 250 A HN 0.444 nan 8.150 nan 0.000 0.447 251 A N -0.020 122.783 122.820 -0.028 0.000 1.933 251 A HA -0.063 4.216 4.320 -0.069 0.000 0.218 251 A C 2.297 179.838 177.584 -0.071 0.000 1.175 251 A CA 2.227 54.251 52.037 -0.021 0.000 0.628 251 A CB -0.788 18.230 19.000 0.031 0.000 0.814 251 A HN 1.104 nan 8.150 nan 0.000 0.444 252 S N -0.078 115.569 115.700 -0.089 0.000 2.605 252 S HA 0.053 4.481 4.470 -0.069 0.000 0.217 252 S C 1.341 175.877 174.600 -0.107 0.000 0.958 252 S CA 0.670 58.739 58.200 -0.220 0.000 0.919 252 S CB -0.480 62.465 63.200 -0.425 0.000 0.780 252 S HN 0.808 nan 8.310 nan 0.000 0.507 253 S N 1.065 116.733 115.700 -0.053 0.000 2.653 253 S HA -0.058 4.370 4.470 -0.069 0.000 0.233 253 S C 1.452 176.035 174.600 -0.028 0.000 0.970 253 S CA 0.808 58.994 58.200 -0.023 0.000 0.947 253 S CB -0.954 62.228 63.200 -0.029 0.000 0.771 253 S HN 0.570 nan 8.310 nan 0.000 0.538 254 T N 0.230 114.753 114.554 -0.051 0.000 3.163 254 T HA 0.179 4.487 4.350 -0.069 0.000 0.260 254 T C 0.337 175.022 174.700 -0.025 0.000 1.156 254 T CA 0.306 62.379 62.100 -0.044 0.000 1.072 254 T CB -0.229 68.600 68.868 -0.065 0.000 0.937 254 T HN 0.654 nan 8.240 nan 0.000 0.528 260 G N 1.289 110.219 108.800 0.216 0.000 2.513 260 G HA2 -0.326 3.592 3.960 -0.069 0.000 0.219 260 G HA3 -0.326 3.592 3.960 -0.069 0.000 0.219 260 G C 1.377 176.371 174.900 0.158 0.000 1.160 260 G CA 1.345 46.540 45.100 0.160 0.000 0.767 260 G HN 0.270 nan 8.290 nan 0.000 0.571 261 F N 0.285 120.209 119.950 -0.043 0.000 2.171 261 F HA -0.025 4.461 4.527 -0.069 0.000 0.300 261 F C 2.240 177.931 175.800 -0.182 0.000 1.090 261 F CA 1.367 59.245 58.000 -0.202 0.000 1.293 261 F CB -0.223 38.496 39.000 -0.468 0.000 1.013 261 F HN 0.264 nan 8.300 nan 0.000 0.486 262 W N -0.254 121.052 121.300 0.010 0.000 2.576 262 W HA 0.090 4.709 4.660 -0.069 0.000 0.270 262 W C 1.839 178.525 176.519 0.278 0.000 1.255 262 W CA 0.173 57.495 57.345 -0.039 0.000 1.314 262 W CB -0.479 28.979 29.460 -0.003 0.000 1.101 262 W HN -0.097 nan 8.180 nan 0.000 0.595 263 L N 0.359 121.820 121.223 0.398 0.000 2.599 263 L HA 0.248 4.546 4.340 -0.069 0.000 0.230 263 L C 1.680 178.670 176.870 0.200 0.000 1.141 263 L CA 1.009 56.034 54.840 0.308 0.000 0.877 263 L CB -0.616 41.575 42.059 0.219 0.000 1.009 263 L HN 0.213 nan 8.230 nan 0.000 0.447 264 G N -0.160 108.737 108.800 0.161 0.000 2.142 264 G HA2 -0.263 3.655 3.960 -0.069 0.000 0.225 264 G HA3 -0.263 3.655 3.960 -0.069 0.000 0.225 264 G C 0.540 175.477 174.900 0.062 0.000 1.015 264 G CA 0.320 45.472 45.100 0.086 0.000 0.716 264 G HN 0.473 nan 8.290 nan 0.000 0.508 265 E N -0.810 119.433 120.200 0.072 0.000 2.490 265 E HA 0.174 4.482 4.350 -0.069 0.000 0.209 265 E C 0.884 177.526 176.600 0.071 0.000 0.971 265 E CA 0.241 56.682 56.400 0.069 0.000 0.988 265 E CB 0.494 30.239 29.700 0.075 0.000 1.029 265 E HN 0.631 nan 8.360 nan 0.000 0.496 266 Q N 0.844 120.700 119.800 0.093 0.000 2.331 266 Q HA 0.392 4.690 4.340 -0.069 0.000 0.272 266 Q C -0.890 175.206 176.000 0.160 0.000 1.062 266 Q CA -0.590 55.274 55.803 0.101 0.000 0.806 266 Q CB 2.568 31.367 28.738 0.101 0.000 1.312 266 Q HN 0.046 nan 8.270 nan 0.000 0.431 267 L N 1.341 122.621 121.223 0.095 0.000 2.476 267 L HA 0.442 4.740 4.340 -0.069 0.000 0.264 267 L C 0.255 177.123 176.870 -0.004 0.000 1.224 267 L CA -0.690 54.203 54.840 0.089 0.000 0.821 267 L CB -0.047 42.011 42.059 -0.002 0.000 1.101 267 L HN 0.344 nan 8.230 nan 0.000 0.488 268 V N -2.013 117.823 119.914 -0.130 0.000 2.864 268 V HA 0.715 4.793 4.120 -0.069 0.000 0.314 268 V C -0.482 175.278 176.094 -0.557 0.000 1.073 268 V CA -0.763 61.232 62.300 -0.508 0.000 0.956 268 V CB 1.598 32.842 31.823 -0.966 0.000 1.023 268 V HN 0.895 nan 8.190 nan 0.000 0.435 269 c N 2.702 120.874 118.600 -0.714 0.000 2.707 269 c HA 0.841 5.370 4.570 -0.069 0.000 0.313 269 c C -0.816 172.829 174.090 -0.741 0.000 1.209 269 c CA -0.392 55.619 56.329 -0.529 0.000 1.635 269 c CB 1.653 43.995 42.510 -0.279 0.000 2.206 269 c HN 0.991 nan 8.230 nan 0.000 0.485 270 W N 0.943 122.229 121.300 -0.025 0.000 3.029 270 W HA 0.437 5.056 4.660 -0.070 0.000 0.339 270 W C -0.608 175.895 176.519 -0.027 0.000 1.198 270 W CA -0.409 56.919 57.345 -0.028 0.000 1.148 270 W CB 1.205 30.646 29.460 -0.031 0.000 1.451 270 W HN 0.779 nan 8.180 nan 0.000 0.564 271 Q N 1.145 121.067 119.800 0.204 0.000 2.354 271 Q HA 0.533 4.831 4.340 -0.069 0.000 0.244 271 Q C 0.260 176.327 176.000 0.112 0.000 0.969 271 Q CA -0.341 55.527 55.803 0.109 0.000 0.885 271 Q CB 1.297 30.079 28.738 0.075 0.000 1.241 271 Q HN 0.402 nan 8.270 nan 0.000 0.461 272 A N 1.865 124.731 122.820 0.076 0.000 2.589 272 A HA 0.204 4.482 4.320 -0.069 0.000 0.259 272 A C 1.380 179.015 177.584 0.085 0.000 1.000 272 A CA 0.960 53.042 52.037 0.075 0.000 0.847 272 A CB -1.425 17.606 19.000 0.052 0.000 0.885 272 A HN 1.675 nan 8.150 nan 0.000 0.508 273 G N 2.215 111.081 108.800 0.110 0.000 2.200 273 G HA2 -0.285 3.633 3.960 -0.069 0.000 0.267 273 G HA3 -0.285 3.633 3.960 -0.069 0.000 0.267 273 G C 0.785 175.722 174.900 0.063 0.000 0.993 273 G CA 1.554 46.721 45.100 0.111 0.000 0.701 273 G HN 2.274 nan 8.290 nan 0.000 0.524 274 T N -2.219 112.356 114.554 0.036 0.000 3.186 274 T HA 0.411 4.719 4.350 -0.069 0.000 0.257 274 T C 0.850 175.410 174.700 -0.232 0.000 1.029 274 T CA 0.681 62.758 62.100 -0.038 0.000 0.916 274 T CB 0.320 69.199 68.868 0.018 0.000 1.041 274 T HN 0.317 nan 8.240 nan 0.000 0.562 275 T N 5.810 120.166 114.554 -0.330 0.000 2.867 275 T HA 0.203 4.511 4.350 -0.069 0.000 0.297 275 T C -2.194 171.902 174.700 -1.007 0.000 0.989 275 T CA -0.659 60.903 62.100 -0.897 0.000 1.159 275 T CB 0.716 68.880 68.868 -1.174 0.000 0.928 275 T HN 0.227 nan 8.240 nan 0.000 0.538 276 P HA 0.158 nan 4.420 nan 0.000 0.225 276 P C 0.175 177.286 177.300 -0.315 0.000 1.813 276 P CA -0.432 62.314 63.100 -0.590 0.000 1.013 276 P CB -0.267 31.089 31.700 -0.574 0.000 1.961 277 W N 2.037 123.270 121.300 -0.112 0.000 2.318 277 W HA -0.290 4.329 4.660 -0.070 0.000 0.313 277 W C 2.286 178.859 176.519 0.090 0.000 1.221 277 W CA 1.228 58.572 57.345 -0.001 0.000 1.266 277 W CB -1.270 28.153 29.460 -0.062 0.000 1.150 277 W HN 0.231 nan 8.180 nan 0.000 0.496 278 N N 2.091 120.939 118.700 0.247 0.000 2.111 278 N HA -0.270 4.428 4.740 -0.069 0.000 0.197 278 N C 1.333 176.887 175.510 0.073 0.000 1.011 278 N CA 2.615 55.744 53.050 0.132 0.000 0.880 278 N CB -1.751 36.765 38.487 0.047 0.000 1.031 278 N HN 0.483 nan 8.380 nan 0.000 0.444 279 I N -4.571 115.988 120.570 -0.018 0.000 3.291 279 I HA 0.186 4.315 4.170 -0.069 0.000 0.279 279 I C -0.087 175.927 176.117 -0.172 0.000 1.294 279 I CA 0.053 61.263 61.300 -0.150 0.000 1.428 279 I CB -0.428 37.382 38.000 -0.317 0.000 1.070 279 I HN -0.228 nan 8.210 nan 0.000 0.478 280 F N 3.570 123.585 119.950 0.108 0.000 2.404 280 F HA 0.555 5.040 4.527 -0.069 0.000 0.339 280 F C -2.136 173.801 175.800 0.228 0.000 1.105 280 F CA -2.754 55.372 58.000 0.210 0.000 1.087 280 F CB 0.750 39.886 39.000 0.227 0.000 1.143 280 F HN -0.156 nan 8.300 nan 0.000 0.491 281 P HA 0.234 nan 4.420 nan 0.000 0.284 281 P C -0.736 176.784 177.300 0.367 0.000 1.258 281 P CA -0.434 62.858 63.100 0.319 0.000 0.824 281 P CB 1.572 33.412 31.700 0.233 0.000 1.038 282 V N 0.990 121.049 119.914 0.243 0.000 2.811 282 V HA 0.337 4.415 4.120 -0.069 0.000 0.302 282 V C -0.024 176.171 176.094 0.167 0.000 1.063 282 V CA -0.102 62.329 62.300 0.218 0.000 1.088 282 V CB -0.196 31.706 31.823 0.132 0.000 0.982 282 V HN 0.299 nan 8.190 nan 0.000 0.485 283 I N 3.574 124.231 120.570 0.146 0.000 2.406 283 I HA 0.404 4.532 4.170 -0.069 0.000 0.290 283 I C 0.017 176.120 176.117 -0.023 0.000 0.999 283 I CA -0.194 61.134 61.300 0.046 0.000 1.124 283 I CB 1.940 39.943 38.000 0.005 0.000 1.289 283 I HN 0.700 nan 8.210 nan 0.000 0.441 284 S N 7.102 122.756 115.700 -0.077 0.000 2.433 284 S HA 0.575 5.004 4.470 -0.069 0.000 0.310 284 S C -0.332 174.108 174.600 -0.267 0.000 1.097 284 S CA -0.586 57.477 58.200 -0.228 0.000 1.103 284 S CB 0.953 63.981 63.200 -0.286 0.000 0.992 284 S HN 0.346 nan 8.310 nan 0.000 0.469 285 L N 4.027 125.018 121.223 -0.388 0.000 2.272 285 L HA 0.462 4.760 4.340 -0.069 0.000 0.289 285 L C -1.148 175.374 176.870 -0.581 0.000 1.032 285 L CA -0.726 53.879 54.840 -0.392 0.000 0.810 285 L CB 0.495 42.331 42.059 -0.371 0.000 1.205 285 L HN 0.609 nan 8.230 nan 0.000 0.422 286 Y N 4.024 124.032 120.300 -0.486 0.000 2.326 286 Y HA 0.472 4.981 4.550 -0.069 0.000 0.337 286 Y C 0.010 175.581 175.900 -0.549 0.000 1.023 286 Y CA -0.270 57.508 58.100 -0.537 0.000 1.143 286 Y CB 1.188 39.369 38.460 -0.464 0.000 1.183 286 Y HN 0.394 nan 8.280 nan 0.000 0.485 287 L N 4.044 124.864 121.223 -0.671 0.000 2.334 287 L HA 0.468 4.767 4.340 -0.069 0.000 0.276 287 L C -0.072 176.456 176.870 -0.571 0.000 1.014 287 L CA -0.803 53.613 54.840 -0.706 0.000 0.815 287 L CB 1.626 43.033 42.059 -1.088 0.000 1.268 287 L HN 0.613 nan 8.230 nan 0.000 0.428 288 M N 1.918 121.363 119.600 -0.259 0.000 2.246 288 M HA 0.200 4.638 4.480 -0.069 0.000 0.350 288 M C 0.647 176.957 176.300 0.016 0.000 1.406 288 M CA 0.094 55.344 55.300 -0.082 0.000 1.089 288 M CB 0.596 33.193 32.600 -0.005 0.000 1.782 288 M HN 0.735 nan 8.290 nan 0.000 0.457 289 G N 3.502 112.382 108.800 0.132 0.000 2.634 289 G HA2 0.087 4.005 3.960 -0.069 0.000 0.255 289 G HA3 0.087 4.005 3.960 -0.069 0.000 0.255 289 G C 0.291 175.339 174.900 0.246 0.000 1.205 289 G CA -0.420 44.872 45.100 0.321 0.000 0.884 289 G HN 0.932 nan 8.290 nan 0.000 0.549 290 E N -1.281 119.081 120.200 0.270 0.000 2.085 290 E HA -0.096 4.212 4.350 -0.069 0.000 0.194 290 E C 0.591 177.270 176.600 0.131 0.000 0.994 290 E CA 0.813 57.318 56.400 0.175 0.000 0.801 290 E CB -0.011 29.776 29.700 0.144 0.000 0.743 290 E HN 0.174 nan 8.360 nan 0.000 0.453 291 V N 1.123 121.124 119.914 0.145 0.000 2.513 291 V HA 0.045 4.124 4.120 -0.069 0.000 0.299 291 V C 1.127 177.306 176.094 0.142 0.000 1.035 291 V CA -0.150 62.221 62.300 0.119 0.000 0.889 291 V CB 1.579 33.465 31.823 0.105 0.000 0.988 291 V HN 0.224 nan 8.190 nan 0.000 0.440 292 T N -0.737 113.884 114.554 0.110 0.000 3.160 292 T HA -0.067 4.241 4.350 -0.069 0.000 0.257 292 T C 0.915 175.685 174.700 0.116 0.000 1.147 292 T CA 0.746 62.911 62.100 0.108 0.000 1.064 292 T CB -0.530 68.383 68.868 0.075 0.000 0.949 292 T HN 0.726 nan 8.240 nan 0.000 0.526 293 N N 0.896 119.668 118.700 0.120 0.000 2.295 293 N HA 0.070 4.768 4.740 -0.069 0.000 0.221 293 N C 0.505 176.123 175.510 0.180 0.000 1.129 293 N CA -0.367 52.757 53.050 0.123 0.000 0.836 293 N CB 0.064 38.603 38.487 0.086 0.000 1.040 293 N HN 0.526 nan 8.380 nan 0.000 0.494 294 Q N -0.266 119.683 119.800 0.248 0.000 2.089 294 Q HA 0.256 4.554 4.340 -0.069 0.000 0.248 294 Q C -0.645 175.656 176.000 0.503 0.000 0.828 294 Q CA -0.260 55.791 55.803 0.414 0.000 1.102 294 Q CB 0.888 29.872 28.738 0.409 0.000 1.221 294 Q HN 0.152 nan 8.270 nan 0.000 0.455 295 S N 1.240 117.138 115.700 0.329 0.000 2.576 295 S HA 0.357 4.786 4.470 -0.069 0.000 0.272 295 S C -0.210 174.548 174.600 0.264 0.000 1.352 295 S CA 0.029 58.377 58.200 0.246 0.000 1.021 295 S CB 0.204 63.479 63.200 0.125 0.000 0.887 295 S HN 0.332 nan 8.310 nan 0.000 0.542 296 F N -0.800 119.121 119.950 -0.047 0.000 2.650 296 F HA 0.830 5.315 4.527 -0.070 0.000 0.320 296 F C -0.478 175.035 175.800 -0.479 0.000 1.091 296 F CA -1.620 56.198 58.000 -0.302 0.000 0.962 296 F CB 1.253 39.936 39.000 -0.529 0.000 1.363 296 F HN 0.540 nan 8.300 nan 0.000 0.482 297 R N 1.962 122.151 120.500 -0.520 0.000 2.740 297 R HA 0.832 5.131 4.340 -0.069 0.000 0.282 297 R C -1.293 174.711 176.300 -0.494 0.000 0.969 297 R CA -0.950 54.638 56.100 -0.855 0.000 0.918 297 R CB 2.372 31.729 30.300 -1.571 0.000 1.175 297 R HN 0.963 nan 8.270 nan 0.000 0.464 298 I N -0.468 119.763 120.570 -0.564 0.000 2.378 298 I HA 0.435 4.563 4.170 -0.069 0.000 0.291 298 I C -0.997 174.932 176.117 -0.314 0.000 0.992 298 I CA -0.689 60.311 61.300 -0.500 0.000 1.154 298 I CB 2.296 39.744 38.000 -0.920 0.000 1.315 298 I HN 0.515 nan 8.210 nan 0.000 0.448 299 T N 7.981 122.501 114.554 -0.057 0.000 2.743 299 T HA 0.521 4.830 4.350 -0.069 0.000 0.292 299 T C -0.249 174.556 174.700 0.175 0.000 0.972 299 T CA -0.236 61.868 62.100 0.008 0.000 0.967 299 T CB 0.843 69.715 68.868 0.008 0.000 0.926 299 T HN 0.610 nan 8.240 nan 0.000 0.459 300 I N 4.096 124.750 120.570 0.140 0.000 2.362 300 I HA 0.586 4.715 4.170 -0.069 0.000 0.289 300 I C -0.847 175.404 176.117 0.222 0.000 0.994 300 I CA -0.551 60.880 61.300 0.218 0.000 1.158 300 I CB 0.634 38.771 38.000 0.229 0.000 1.315 300 I HN 0.490 nan 8.210 nan 0.000 0.451 301 L N 8.268 129.571 121.223 0.132 0.000 2.421 301 L HA 0.513 4.811 4.340 -0.069 0.000 0.263 301 L C -1.143 175.654 176.870 -0.120 0.000 1.122 301 L CA -1.691 53.176 54.840 0.045 0.000 0.804 301 L CB 0.890 42.902 42.059 -0.079 0.000 1.150 301 L HN 0.493 nan 8.230 nan 0.000 0.457 302 P HA -0.206 nan 4.420 nan 0.000 0.218 302 P C 0.890 177.837 177.300 -0.589 0.000 1.148 302 P CA 1.242 63.842 63.100 -0.833 0.000 0.822 302 P CB 0.230 31.778 31.700 -0.254 0.000 0.784 303 Q N -0.519 118.932 119.800 -0.581 0.000 2.443 303 Q HA -0.147 4.152 4.340 -0.069 0.000 0.213 303 Q C 2.286 178.108 176.000 -0.296 0.000 0.982 303 Q CA 1.376 56.758 55.803 -0.701 0.000 0.894 303 Q CB -0.533 27.697 28.738 -0.848 0.000 0.947 303 Q HN 0.500 nan 8.270 nan 0.000 0.480 304 Q N -1.728 117.942 119.800 -0.217 0.000 2.387 304 Q HA -0.015 4.284 4.340 -0.069 0.000 0.208 304 Q C 1.102 177.124 176.000 0.037 0.000 0.935 304 Q CA 0.661 56.441 55.803 -0.039 0.000 0.891 304 Q CB 0.207 28.974 28.738 0.049 0.000 1.007 304 Q HN 0.675 nan 8.270 nan 0.000 0.548 305 Y N -1.002 119.329 120.300 0.052 0.000 2.490 305 Y HA 0.342 4.850 4.550 -0.070 0.000 0.281 305 Y C 0.168 176.113 175.900 0.075 0.000 1.174 305 Y CA -0.054 58.069 58.100 0.038 0.000 1.295 305 Y CB -0.017 38.457 38.460 0.023 0.000 1.062 305 Y HN -0.146 nan 8.280 nan 0.000 0.522 306 L N 3.025 124.229 121.223 -0.032 0.000 2.335 306 L HA 0.397 4.696 4.340 -0.069 0.000 0.268 306 L C 0.076 177.093 176.870 0.245 0.000 1.037 306 L CA -0.448 54.456 54.840 0.107 0.000 0.895 306 L CB 0.787 42.773 42.059 -0.123 0.000 1.266 306 L HN 0.101 nan 8.230 nan 0.000 0.439 307 R N 4.702 125.358 120.500 0.260 0.000 2.370 307 R HA 0.196 4.495 4.340 -0.069 0.000 0.309 307 R C -2.025 174.478 176.300 0.338 0.000 1.059 307 R CA -1.312 54.935 56.100 0.244 0.000 0.981 307 R CB 0.822 31.215 30.300 0.156 0.000 0.972 307 R HN 0.288 nan 8.270 nan 0.000 0.437 318 D N 1.527 121.918 120.400 -0.014 0.000 2.274 318 D HA 0.437 5.036 4.640 -0.069 0.000 0.239 318 D C -0.296 175.809 176.300 -0.324 0.000 1.104 318 D CA 0.049 53.968 54.000 -0.135 0.000 0.840 318 D CB 1.098 41.922 40.800 0.040 0.000 1.100 318 D HN 0.221 nan 8.370 nan 0.000 0.477 319 c N 2.546 120.801 118.600 -0.575 0.000 2.614 319 c HA 0.669 5.198 4.570 -0.069 0.000 0.320 319 c C -0.851 172.822 174.090 -0.695 0.000 1.200 319 c CA -0.767 55.265 56.329 -0.495 0.000 1.700 319 c CB 0.473 42.843 42.510 -0.235 0.000 2.275 319 c HN 0.555 nan 8.230 nan 0.000 0.492 320 Y N 0.472 120.821 120.300 0.081 0.000 2.519 320 Y HA 0.508 5.017 4.550 -0.069 0.000 0.336 320 Y C -0.160 175.867 175.900 0.212 0.000 1.089 320 Y CA -0.968 57.228 58.100 0.160 0.000 1.025 320 Y CB 1.279 39.873 38.460 0.223 0.000 1.318 320 Y HN 0.639 nan 8.280 nan 0.000 0.452 321 K N 1.211 121.804 120.400 0.321 0.000 2.156 321 K HA 0.598 4.877 4.320 -0.069 0.000 0.250 321 K C -1.148 175.576 176.600 0.208 0.000 0.955 321 K CA -0.782 55.653 56.287 0.247 0.000 0.855 321 K CB 1.694 34.272 32.500 0.130 0.000 1.101 321 K HN 0.481 nan 8.250 nan 0.000 0.434 322 F N 2.082 121.875 119.950 -0.261 0.000 2.533 322 F HA 0.198 4.683 4.527 -0.069 0.000 0.378 322 F C 0.239 176.022 175.800 -0.028 0.000 1.070 322 F CA -0.725 57.107 58.000 -0.280 0.000 1.172 322 F CB 0.345 38.879 39.000 -0.776 0.000 1.085 322 F HN 0.779 nan 8.300 nan 0.000 0.552 323 A N 8.154 130.856 122.820 -0.196 0.000 3.012 323 A HA 0.463 4.742 4.320 -0.069 0.000 0.295 323 A C -0.110 177.294 177.584 -0.300 0.000 1.338 323 A CA -0.266 51.675 52.037 -0.160 0.000 0.981 323 A CB -1.076 17.930 19.000 0.011 0.000 1.091 323 A HN 0.612 nan 8.150 nan 0.000 0.602 324 I N 1.082 121.247 120.570 -0.675 0.000 2.466 324 I HA 0.402 4.530 4.170 -0.069 0.000 0.289 324 I C -0.015 176.014 176.117 -0.147 0.000 1.026 324 I CA -0.362 60.681 61.300 -0.427 0.000 1.078 324 I CB 2.347 40.011 38.000 -0.560 0.000 1.249 324 I HN 0.329 nan 8.210 nan 0.000 0.429 325 S N 4.228 119.876 115.700 -0.086 0.000 2.661 325 S HA 0.473 4.901 4.470 -0.069 0.000 0.285 325 S C -0.849 173.461 174.600 -0.483 0.000 1.138 325 S CA -0.907 57.124 58.200 -0.282 0.000 0.855 325 S CB 1.944 65.031 63.200 -0.189 0.000 1.136 325 S HN 0.638 nan 8.310 nan 0.000 0.484 326 Q N 0.666 119.944 119.800 -0.870 0.000 2.364 326 Q HA 0.392 4.691 4.340 -0.069 0.000 0.267 326 Q C -0.367 175.487 176.000 -0.242 0.000 0.999 326 Q CA -0.074 55.365 55.803 -0.605 0.000 0.886 326 Q CB 0.766 29.149 28.738 -0.591 0.000 1.243 326 Q HN 0.756 nan 8.270 nan 0.000 0.415 327 S N 1.069 116.699 115.700 -0.116 0.000 2.549 327 S HA 0.277 4.706 4.470 -0.069 0.000 0.297 327 S C 0.512 175.105 174.600 -0.011 0.000 1.115 327 S CA -0.310 57.865 58.200 -0.043 0.000 1.059 327 S CB 1.388 64.590 63.200 0.004 0.000 1.046 327 S HN 0.712 nan 8.310 nan 0.000 0.506 328 S N 2.738 118.444 115.700 0.011 0.000 2.478 328 S HA 0.085 4.513 4.470 -0.069 0.000 0.222 328 S C 1.161 175.850 174.600 0.148 0.000 1.008 328 S CA 0.456 58.689 58.200 0.055 0.000 0.928 328 S CB -0.347 62.876 63.200 0.039 0.000 0.781 328 S HN 0.742 nan 8.310 nan 0.000 0.518 329 T N 0.685 115.302 114.554 0.105 0.000 2.960 329 T HA 0.620 4.928 4.350 -0.069 0.000 0.279 329 T C 0.956 175.788 174.700 0.220 0.000 1.171 329 T CA 0.078 62.251 62.100 0.122 0.000 0.952 329 T CB 0.347 69.179 68.868 -0.060 0.000 2.127 329 T HN 0.299 nan 8.240 nan 0.000 0.573 330 G N 0.110 108.975 108.800 0.109 0.000 2.624 330 G HA2 0.393 4.311 3.960 -0.069 0.000 0.217 330 G HA3 0.393 4.311 3.960 -0.069 0.000 0.217 330 G C -0.453 174.497 174.900 0.084 0.000 1.506 330 G CA -0.271 44.912 45.100 0.138 0.000 1.072 330 G HN 0.703 nan 8.290 nan 0.000 0.568 331 T N 0.176 114.777 114.554 0.078 0.000 2.851 331 T HA 0.414 4.722 4.350 -0.069 0.000 0.298 331 T C -0.275 174.436 174.700 0.018 0.000 0.977 331 T CA -0.012 62.119 62.100 0.052 0.000 1.126 331 T CB 1.310 70.207 68.868 0.048 0.000 0.916 331 T HN 0.208 nan 8.240 nan 0.000 0.529 332 V N 5.323 125.245 119.914 0.013 0.000 2.409 332 V HA 0.351 4.430 4.120 -0.069 0.000 0.291 332 V C -0.036 176.076 176.094 0.030 0.000 1.020 332 V CA -0.729 61.578 62.300 0.012 0.000 0.848 332 V CB 1.446 33.269 31.823 -0.001 0.000 0.990 332 V HN 0.890 nan 8.190 nan 0.000 0.430 333 M N 4.760 124.391 119.600 0.052 0.000 2.151 333 M HA 0.446 4.885 4.480 -0.069 0.000 0.349 333 M C 0.798 177.159 176.300 0.102 0.000 1.284 333 M CA 0.150 55.493 55.300 0.071 0.000 1.173 333 M CB 0.847 33.496 32.600 0.082 0.000 1.469 333 M HN 0.771 nan 8.290 nan 0.000 0.439 334 G N 1.054 109.908 108.800 0.091 0.000 2.543 334 G HA2 0.533 4.451 3.960 -0.069 0.000 0.290 334 G HA3 0.533 4.451 3.960 -0.069 0.000 0.290 334 G C 0.839 175.815 174.900 0.126 0.000 1.310 334 G CA -0.212 44.949 45.100 0.102 0.000 1.025 334 G HN 0.775 nan 8.290 nan 0.000 0.502 335 A N -1.028 121.876 122.820 0.140 0.000 1.997 335 A HA -0.078 4.200 4.320 -0.069 0.000 0.221 335 A C 2.529 180.217 177.584 0.173 0.000 1.172 335 A CA 2.065 54.206 52.037 0.172 0.000 0.645 335 A CB -0.716 18.445 19.000 0.268 0.000 0.813 335 A HN 0.560 nan 8.150 nan 0.000 0.454 336 V N 0.230 120.237 119.914 0.154 0.000 2.332 336 V HA -0.251 3.827 4.120 -0.069 0.000 0.248 336 V C 2.372 178.565 176.094 0.166 0.000 1.055 336 V CA 1.977 64.366 62.300 0.148 0.000 1.038 336 V CB -0.477 31.420 31.823 0.124 0.000 0.651 336 V HN 0.558 nan 8.190 nan 0.000 0.450 337 I N -0.916 119.757 120.570 0.172 0.000 2.406 337 I HA -0.141 3.987 4.170 -0.069 0.000 0.249 337 I C 2.322 178.629 176.117 0.317 0.000 1.122 337 I CA 1.562 62.992 61.300 0.217 0.000 1.431 337 I CB -1.053 37.031 38.000 0.140 0.000 1.087 337 I HN 0.306 nan 8.210 nan 0.000 0.424 338 M N 0.043 119.794 119.600 0.252 0.000 2.296 338 M HA -0.177 4.262 4.480 -0.069 0.000 0.265 338 M C 2.018 178.452 176.300 0.224 0.000 1.064 338 M CA 1.343 56.801 55.300 0.263 0.000 1.109 338 M CB -0.462 32.229 32.600 0.151 0.000 1.396 338 M HN 0.189 nan 8.290 nan 0.000 0.430 339 E N 0.547 120.839 120.200 0.154 0.000 2.097 339 E HA -0.185 4.123 4.350 -0.069 0.000 0.196 339 E C 2.142 178.747 176.600 0.009 0.000 1.000 339 E CA 1.306 57.755 56.400 0.080 0.000 0.804 339 E CB -0.390 29.369 29.700 0.097 0.000 0.740 339 E HN 0.651 nan 8.360 nan 0.000 0.454 340 G N 0.028 108.795 108.800 -0.055 0.000 2.485 340 G HA2 -0.196 3.722 3.960 -0.069 0.000 0.221 340 G HA3 -0.196 3.722 3.960 -0.069 0.000 0.221 340 G C 0.300 174.748 174.900 -0.752 0.000 1.115 340 G CA 0.774 45.529 45.100 -0.575 0.000 0.751 340 G HN 0.045 nan 8.290 nan 0.000 0.567 341 F N -3.165 116.850 119.950 0.109 0.000 2.611 341 F HA 0.544 5.029 4.527 -0.070 0.000 0.324 341 F C -0.698 175.176 175.800 0.124 0.000 1.061 341 F CA -1.780 56.295 58.000 0.126 0.000 0.954 341 F CB 1.352 40.465 39.000 0.188 0.000 1.301 341 F HN -0.106 nan 8.300 nan 0.000 0.482 342 Y N 1.935 122.312 120.300 0.129 0.000 2.350 342 Y HA 0.621 5.129 4.550 -0.070 0.000 0.340 342 Y C -0.874 174.908 175.900 -0.197 0.000 1.006 342 Y CA -1.231 56.852 58.100 -0.028 0.000 1.166 342 Y CB 0.777 39.212 38.460 -0.041 0.000 1.168 342 Y HN 0.274 nan 8.280 nan 0.000 0.502 343 V N 7.349 126.931 119.914 -0.554 0.000 2.378 343 V HA 0.384 4.463 4.120 -0.069 0.000 0.288 343 V C -0.740 174.785 176.094 -0.947 0.000 1.016 343 V CA -0.990 60.799 62.300 -0.852 0.000 0.840 343 V CB 1.361 32.762 31.823 -0.702 0.000 0.994 343 V HN 0.524 nan 8.190 nan 0.000 0.431 344 V N 5.475 124.770 119.914 -1.031 0.000 2.370 344 V HA 0.447 4.525 4.120 -0.069 0.000 0.283 344 V C -0.532 175.047 176.094 -0.857 0.000 1.023 344 V CA -0.360 61.472 62.300 -0.781 0.000 0.857 344 V CB 1.264 32.764 31.823 -0.539 0.000 0.985 344 V HN 0.706 nan 8.190 nan 0.000 0.443 345 F N 2.744 122.189 119.950 -0.840 0.000 2.425 345 F HA 0.303 4.789 4.527 -0.067 0.000 0.354 345 F C 0.785 176.232 175.800 -0.588 0.000 1.162 345 F CA -0.731 56.720 58.000 -0.916 0.000 1.250 345 F CB 0.394 38.350 39.000 -1.740 0.000 1.579 345 F HN 0.439 nan 8.300 nan 0.000 0.589 346 D N 2.576 122.867 120.400 -0.182 0.000 2.608 346 D HA 0.091 4.690 4.640 -0.069 0.000 0.224 346 D C 1.446 177.779 176.300 0.055 0.000 1.123 346 D CA 0.102 54.068 54.000 -0.056 0.000 1.030 346 D CB 0.200 40.964 40.800 -0.060 0.000 1.093 346 D HN 0.414 nan 8.370 nan 0.000 0.497 347 R N 1.383 121.962 120.500 0.132 0.000 2.096 347 R HA -0.115 4.184 4.340 -0.069 0.000 0.235 347 R C 2.221 178.651 176.300 0.217 0.000 1.127 347 R CA 1.415 57.688 56.100 0.288 0.000 0.968 347 R CB -0.184 30.349 30.300 0.389 0.000 0.861 347 R HN 0.343 nan 8.270 nan 0.000 0.440 348 A N 1.321 124.237 122.820 0.160 0.000 1.927 348 A HA -0.206 4.072 4.320 -0.069 0.000 0.220 348 A C 1.773 179.393 177.584 0.059 0.000 1.185 348 A CA 1.588 53.688 52.037 0.106 0.000 0.639 348 A CB -0.304 18.744 19.000 0.080 0.000 0.820 348 A HN 0.257 nan 8.150 nan 0.000 0.451 349 R N -1.815 118.701 120.500 0.027 0.000 2.507 349 R HA 0.219 4.518 4.340 -0.069 0.000 0.298 349 R C -0.003 176.303 176.300 0.010 0.000 0.999 349 R CA 0.133 56.224 56.100 -0.016 0.000 1.082 349 R CB 0.108 30.345 30.300 -0.104 0.000 1.246 349 R HN 0.495 nan 8.270 nan 0.000 0.553 350 K N 1.926 122.371 120.400 0.075 0.000 3.077 350 K HA -0.232 4.047 4.320 -0.069 0.000 0.264 350 K C -1.030 175.636 176.600 0.110 0.000 1.008 350 K CA 0.937 57.289 56.287 0.109 0.000 0.740 350 K CB -0.645 31.894 32.500 0.065 0.000 1.273 350 K HN 0.442 nan 8.250 nan 0.000 0.477 351 R N -0.588 119.971 120.500 0.099 0.000 2.710 351 R HA 0.607 4.906 4.340 -0.069 0.000 0.270 351 R C -0.897 175.457 176.300 0.090 0.000 1.021 351 R CA -1.135 55.030 56.100 0.109 0.000 0.889 351 R CB 1.146 31.476 30.300 0.049 0.000 1.243 351 R HN 0.050 nan 8.270 nan 0.000 0.464 352 I N 1.097 121.732 120.570 0.109 0.000 2.465 352 I HA 0.467 4.595 4.170 -0.069 0.000 0.291 352 I C 0.073 176.111 176.117 -0.131 0.000 1.014 352 I CA -0.907 60.293 61.300 -0.166 0.000 1.093 352 I CB 2.323 40.133 38.000 -0.317 0.000 1.267 352 I HN 0.874 nan 8.210 nan 0.000 0.431 353 G N 5.256 113.740 108.800 -0.527 0.000 2.400 353 G HA2 0.720 4.639 3.960 -0.069 0.000 0.333 353 G HA3 0.720 4.639 3.960 -0.069 0.000 0.333 353 G C -1.292 173.032 174.900 -0.959 0.000 1.143 353 G CA -0.265 44.282 45.100 -0.921 0.000 0.914 353 G HN 0.349 nan 8.290 nan 0.000 0.480 354 F N 0.469 120.044 119.950 -0.624 0.000 2.532 354 F HA 0.756 5.242 4.527 -0.069 0.000 0.321 354 F C 0.471 176.076 175.800 -0.326 0.000 1.089 354 F CA -0.452 57.305 58.000 -0.405 0.000 0.926 354 F CB 2.799 41.616 39.000 -0.304 0.000 1.168 354 F HN 0.728 nan 8.300 nan 0.000 0.459 355 A N 1.098 123.949 122.820 0.051 0.000 2.609 355 A HA 0.692 4.971 4.320 -0.069 0.000 0.291 355 A C -1.379 176.416 177.584 0.351 0.000 1.096 355 A CA -0.817 51.293 52.037 0.122 0.000 0.684 355 A CB 1.375 20.292 19.000 -0.137 0.000 1.282 355 A HN 0.923 nan 8.150 nan 0.000 0.412 356 V N 0.648 120.731 119.914 0.282 0.000 2.614 356 V HA 0.579 4.657 4.120 -0.069 0.000 0.291 356 V C 0.517 176.660 176.094 0.082 0.000 1.049 356 V CA 0.481 62.858 62.300 0.130 0.000 1.038 356 V CB 1.120 32.913 31.823 -0.050 0.000 0.980 356 V HN 1.207 nan 8.190 nan 0.000 0.481 357 S N 4.152 119.858 115.700 0.011 0.000 2.580 357 S HA 0.559 4.987 4.470 -0.069 0.000 0.274 357 S C 1.357 176.016 174.600 0.099 0.000 1.329 357 S CA -0.066 58.178 58.200 0.074 0.000 1.036 357 S CB 1.240 64.470 63.200 0.050 0.000 0.919 357 S HN 1.545 nan 8.310 nan 0.000 0.515 358 A N 2.394 125.251 122.820 0.061 0.000 2.125 358 A HA -0.046 4.232 4.320 -0.069 0.000 0.219 358 A C 1.560 179.197 177.584 0.087 0.000 1.156 358 A CA 1.237 53.320 52.037 0.076 0.000 0.671 358 A CB -1.047 17.945 19.000 -0.013 0.000 0.794 358 A HN 1.136 nan 8.150 nan 0.000 0.459 359 c N 0.332 118.966 118.600 0.057 0.000 2.508 359 c HA 0.550 5.079 4.570 -0.069 0.000 0.330 359 c C 0.575 174.650 174.090 -0.024 0.000 1.435 359 c CA -0.934 55.387 56.329 -0.013 0.000 1.712 359 c CB -2.044 40.458 42.510 -0.014 0.000 2.741 359 c HN 0.592 nan 8.230 nan 0.000 0.562 360 H N 0.126 119.141 119.070 -0.092 0.000 2.544 360 H HA 0.612 5.127 4.556 -0.069 0.000 0.365 360 H C 0.050 175.314 175.328 -0.107 0.000 1.268 360 H CA -0.047 55.917 56.048 -0.139 0.000 1.400 360 H CB 0.809 30.467 29.762 -0.173 0.000 1.538 360 H HN 0.424 nan 8.280 nan 0.000 0.597 361 V N -0.881 118.956 119.914 -0.129 0.000 2.904 361 V HA 0.225 4.304 4.120 -0.069 0.000 0.305 361 V C -0.026 175.994 176.094 -0.124 0.000 1.067 361 V CA -0.885 61.306 62.300 -0.182 0.000 1.044 361 V CB 0.823 32.525 31.823 -0.202 0.000 1.050 361 V HN 0.971 nan 8.190 nan 0.000 0.475 362 H N 1.641 120.565 119.070 -0.244 0.000 2.673 362 H HA 0.418 4.932 4.556 -0.069 0.000 0.293 362 H C -0.562 174.638 175.328 -0.213 0.000 1.065 362 H CA -0.364 55.572 56.048 -0.188 0.000 1.236 362 H CB 0.571 30.219 29.762 -0.191 0.000 1.389 362 H HN 0.958 nan 8.280 nan 0.000 0.481 363 D N 3.445 123.535 120.400 -0.517 0.000 2.256 363 D HA -0.031 4.567 4.640 -0.069 0.000 0.250 363 D C 0.870 176.739 176.300 -0.718 0.000 1.093 363 D CA -0.124 53.577 54.000 -0.497 0.000 0.882 363 D CB 1.281 41.913 40.800 -0.280 0.000 1.185 363 D HN 0.707 nan 8.370 nan 0.000 0.437 364 E N 2.566 122.412 120.200 -0.588 0.000 2.267 364 E HA -0.158 4.150 4.350 -0.069 0.000 0.197 364 E C 0.416 176.454 176.600 -0.936 0.000 0.998 364 E CA 1.042 56.961 56.400 -0.800 0.000 0.830 364 E CB 0.147 29.418 29.700 -0.715 0.000 0.751 364 E HN 0.527 nan 8.360 nan 0.000 0.491 365 F N -1.344 118.520 119.950 -0.144 0.000 2.915 365 F HA 0.314 4.800 4.527 -0.069 0.000 0.347 365 F C 0.453 176.223 175.800 -0.051 0.000 1.104 365 F CA -0.304 57.660 58.000 -0.061 0.000 1.126 365 F CB 0.829 39.814 39.000 -0.025 0.000 1.145 365 F HN -0.331 nan 8.300 nan 0.000 0.541 366 R N -0.341 120.182 120.500 0.038 0.000 2.698 366 R HA 0.694 4.992 4.340 -0.069 0.000 0.275 366 R C -1.106 175.181 176.300 -0.022 0.000 1.001 366 R CA -0.575 55.543 56.100 0.031 0.000 0.896 366 R CB 2.361 32.689 30.300 0.047 0.000 1.218 366 R HN -0.141 nan 8.270 nan 0.000 0.462 367 T N 0.598 115.156 114.554 0.008 0.000 2.848 367 T HA 0.496 4.804 4.350 -0.069 0.000 0.285 367 T C -0.066 174.639 174.700 0.008 0.000 0.995 367 T CA -0.825 61.279 62.100 0.007 0.000 0.970 367 T CB 1.875 70.752 68.868 0.014 0.000 0.976 367 T HN 0.709 nan 8.240 nan 0.000 0.441 368 A N 2.124 124.938 122.820 -0.010 0.000 2.547 368 A HA 0.606 4.885 4.320 -0.069 0.000 0.233 368 A C 0.508 178.106 177.584 0.023 0.000 1.067 368 A CA 0.026 52.056 52.037 -0.011 0.000 0.763 368 A CB -0.385 18.518 19.000 -0.162 0.000 1.007 368 A HN 1.496 nan 8.150 nan 0.000 0.506 369 A N 0.785 123.713 122.820 0.179 0.000 2.605 369 A HA 0.596 4.875 4.320 -0.069 0.000 0.294 369 A C -1.211 176.515 177.584 0.237 0.000 1.062 369 A CA -0.379 51.758 52.037 0.166 0.000 0.682 369 A CB 1.185 20.225 19.000 0.067 0.000 1.278 369 A HN 1.448 nan 8.150 nan 0.000 0.410 370 V N 1.832 121.844 119.914 0.162 0.000 2.349 370 V HA 0.473 4.551 4.120 -0.069 0.000 0.284 370 V C -0.375 175.674 176.094 -0.075 0.000 1.014 370 V CA -0.210 62.107 62.300 0.029 0.000 0.826 370 V CB 0.984 32.865 31.823 0.096 0.000 1.009 370 V HN 0.884 nan 8.190 nan 0.000 0.431 371 E N 2.695 122.796 120.200 -0.165 0.000 2.199 371 E HA 0.792 5.100 4.350 -0.069 0.000 0.269 371 E C 0.113 176.547 176.600 -0.277 0.000 0.899 371 E CA -0.432 55.889 56.400 -0.132 0.000 0.772 371 E CB 2.586 32.325 29.700 0.064 0.000 1.155 371 E HN 0.831 nan 8.360 nan 0.000 0.408 372 G N 2.271 110.725 108.800 -0.576 0.000 2.687 372 G HA2 0.558 4.476 3.960 -0.069 0.000 0.291 372 G HA3 0.558 4.476 3.960 -0.069 0.000 0.291 372 G C -2.787 171.897 174.900 -0.361 0.000 1.420 372 G CA -0.968 43.653 45.100 -0.799 0.000 0.796 372 G HN 0.375 nan 8.290 nan 0.000 0.485 373 P HA 0.675 nan 4.420 nan 0.000 0.284 373 P C -1.524 175.547 177.300 -0.383 0.000 1.258 373 P CA -0.460 62.546 63.100 -0.157 0.000 0.824 373 P CB 1.427 33.228 31.700 0.169 0.000 1.038 374 F N -0.293 119.646 119.950 -0.018 0.000 2.546 374 F HA 0.338 4.823 4.527 -0.069 0.000 0.320 374 F C 0.403 176.228 175.800 0.041 0.000 1.076 374 F CA -1.015 57.000 58.000 0.026 0.000 0.928 374 F CB 1.969 41.016 39.000 0.077 0.000 1.189 374 F HN 0.062 nan 8.300 nan 0.000 0.465 375 V N 0.161 120.175 119.914 0.166 0.000 2.546 375 V HA 0.816 4.895 4.120 -0.069 0.000 0.284 375 V C -0.146 176.004 176.094 0.093 0.000 1.050 375 V CA -0.385 61.980 62.300 0.108 0.000 0.981 375 V CB 0.607 32.466 31.823 0.060 0.000 0.990 375 V HN 0.897 nan 8.190 nan 0.000 0.474 376 T N 1.525 116.116 114.554 0.063 0.000 2.812 376 T HA 0.642 4.950 4.350 -0.069 0.000 0.294 376 T C -0.548 174.163 174.700 0.018 0.000 1.159 376 T CA -1.004 61.106 62.100 0.017 0.000 1.008 376 T CB 1.390 70.260 68.868 0.003 0.000 1.289 376 T HN 0.454 nan 8.240 nan 0.000 0.514 377 L N 2.978 124.203 121.223 0.004 0.000 2.506 377 L HA 0.278 4.576 4.340 -0.069 0.000 0.281 377 L C 0.822 177.705 176.870 0.023 0.000 1.228 377 L CA 0.401 55.249 54.840 0.013 0.000 0.850 377 L CB -0.526 41.541 42.059 0.013 0.000 1.110 377 L HN 0.971 nan 8.230 nan 0.000 0.496 378 D N 1.331 121.747 120.400 0.026 0.000 2.423 378 D HA 0.105 4.703 4.640 -0.069 0.000 0.255 378 D C 1.151 177.469 176.300 0.030 0.000 1.174 378 D CA -0.600 53.419 54.000 0.031 0.000 1.008 378 D CB 0.519 41.338 40.800 0.032 0.000 1.101 378 D HN 0.502 nan 8.370 nan 0.000 0.516 379 M N -0.362 119.258 119.600 0.034 0.000 2.116 379 M HA -0.258 4.180 4.480 -0.069 0.000 0.255 379 M C 1.441 177.758 176.300 0.028 0.000 1.075 379 M CA 1.817 57.138 55.300 0.034 0.000 1.087 379 M CB -0.136 32.484 32.600 0.034 0.000 1.340 379 M HN 0.378 nan 8.290 nan 0.000 0.402 380 E N 0.844 121.057 120.200 0.022 0.000 2.065 380 E HA -0.226 4.082 4.350 -0.069 0.000 0.201 380 E C 1.425 178.035 176.600 0.017 0.000 1.016 380 E CA 1.913 58.323 56.400 0.017 0.000 0.818 380 E CB -0.775 28.933 29.700 0.014 0.000 0.749 380 E HN 0.621 nan 8.360 nan 0.000 0.453 381 D N -0.731 119.680 120.400 0.019 0.000 2.277 381 D HA -0.029 4.570 4.640 -0.069 0.000 0.208 381 D C 0.649 176.964 176.300 0.025 0.000 0.962 381 D CA 0.452 54.463 54.000 0.017 0.000 0.865 381 D CB -0.308 40.501 40.800 0.015 0.000 0.939 381 D HN 0.192 nan 8.370 nan 0.000 0.510 382 c N 0.000 118.621 118.600 0.035 0.000 2.653 382 c HA 0.000 4.528 4.570 -0.069 0.000 0.325 382 c CA 0.000 56.359 56.329 0.049 0.000 1.963 382 c CB 0.000 42.552 42.510 0.070 0.000 2.134 382 c HN 0.000 nan 8.230 nan 0.000 0.568