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 3ksz_1_P DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASS DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTINAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 V N 3.184 123.065 119.914 -0.055 0.000 2.432 3 V HA 0.255 4.377 4.120 0.003 0.000 0.271 3 V C 0.011 176.060 176.094 -0.076 0.000 1.046 3 V CA -0.420 61.842 62.300 -0.063 0.000 0.945 3 V CB 1.133 32.917 31.823 -0.065 0.000 0.992 3 V HN 0.652 nan 8.190 nan 0.000 0.471 4 K N 4.805 125.156 120.400 -0.081 0.000 2.310 4 K HA 0.389 4.711 4.320 0.003 0.000 0.290 4 K C -0.620 175.895 176.600 -0.142 0.000 1.077 4 K CA -0.163 56.065 56.287 -0.098 0.000 0.922 4 K CB 1.381 33.830 32.500 -0.086 0.000 1.057 4 K HN 0.408 nan 8.250 nan 0.000 0.479 5 V N 1.961 121.787 119.914 -0.146 0.000 2.513 5 V HA 0.547 4.669 4.120 0.003 0.000 0.299 5 V C -0.098 175.860 176.094 -0.227 0.000 1.035 5 V CA -0.982 61.211 62.300 -0.179 0.000 0.889 5 V CB 1.678 33.427 31.823 -0.123 0.000 0.988 5 V HN 0.805 nan 8.190 nan 0.000 0.440 6 A N 5.598 128.195 122.820 -0.372 0.000 2.343 6 A HA 0.845 5.167 4.320 0.003 0.000 0.316 6 A C -0.778 176.635 177.584 -0.285 0.000 1.104 6 A CA -0.540 51.218 52.037 -0.465 0.000 0.768 6 A CB 0.810 19.058 19.000 -1.252 0.000 1.213 6 A HN 0.768 nan 8.150 nan 0.000 0.456 7 I N 2.469 123.013 120.570 -0.044 0.000 2.312 7 I HA 0.171 4.343 4.170 0.003 0.000 0.290 7 I C -0.149 176.082 176.117 0.191 0.000 1.008 7 I CA -0.486 60.877 61.300 0.105 0.000 1.226 7 I CB 1.322 39.498 38.000 0.294 0.000 1.371 7 I HN 0.647 nan 8.210 nan 0.000 0.468 8 N N 5.226 124.028 118.700 0.170 0.000 2.462 8 N HA 0.504 5.246 4.740 0.003 0.000 0.242 8 N C -0.148 175.529 175.510 0.278 0.000 1.010 8 N CA 0.186 53.399 53.050 0.272 0.000 0.939 8 N CB 0.964 39.622 38.487 0.285 0.000 1.127 8 N HN 0.827 nan 8.380 nan 0.000 0.509 9 G N 3.080 112.068 108.800 0.312 0.000 2.721 9 G HA2 -0.200 3.762 3.960 0.003 0.000 0.462 9 G HA3 -0.200 3.762 3.960 0.003 0.000 0.462 9 G C -0.549 174.558 174.900 0.345 0.000 1.062 9 G CA -0.816 44.469 45.100 0.308 0.000 1.233 9 G HN 0.483 nan 8.290 nan 0.000 0.545 10 F N 3.245 123.282 119.950 0.145 0.000 2.783 10 F HA 0.470 5.000 4.527 0.004 0.000 0.338 10 F C 1.333 177.183 175.800 0.083 0.000 1.178 10 F CA 0.023 58.089 58.000 0.109 0.000 1.343 10 F CB -0.243 38.811 39.000 0.090 0.000 1.496 10 F HN 0.568 nan 8.300 nan 0.000 0.583 11 G N 0.933 109.783 108.800 0.083 0.000 2.582 11 G HA2 0.101 4.063 3.960 0.003 0.000 0.232 11 G HA3 0.101 4.063 3.960 0.003 0.000 0.232 11 G C 1.214 176.075 174.900 -0.065 0.000 1.458 11 G CA -0.350 44.764 45.100 0.024 0.000 1.062 11 G HN 0.134 nan 8.290 nan 0.000 0.566 12 R N -0.753 119.735 120.500 -0.019 0.000 2.082 12 R HA -0.072 4.270 4.340 0.003 0.000 0.234 12 R C 2.489 178.781 176.300 -0.013 0.000 1.136 12 R CA 0.934 57.018 56.100 -0.028 0.000 0.935 12 R CB -1.070 29.229 30.300 -0.001 0.000 0.842 12 R HN 0.402 nan 8.270 nan 0.000 0.430 13 I N 0.192 120.785 120.570 0.039 0.000 2.252 13 I HA -0.109 4.063 4.170 0.003 0.000 0.245 13 I C 2.452 178.616 176.117 0.078 0.000 1.102 13 I CA 1.468 62.824 61.300 0.093 0.000 1.385 13 I CB -1.928 36.169 38.000 0.162 0.000 1.064 13 I HN 0.231 nan 8.210 nan 0.000 0.414 14 G N 0.926 109.765 108.800 0.065 0.000 2.446 14 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 14 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 14 G C 1.925 176.788 174.900 -0.061 0.000 1.168 14 G CA 0.461 45.621 45.100 0.100 0.000 0.771 14 G HN 0.317 nan 8.290 nan 0.000 0.551 15 R N -0.295 119.961 120.500 -0.407 0.000 2.073 15 R HA 0.141 4.483 4.340 0.003 0.000 0.229 15 R C 2.667 178.888 176.300 -0.131 0.000 1.120 15 R CA 0.722 56.432 56.100 -0.650 0.000 0.967 15 R CB -0.415 29.410 30.300 -0.792 0.000 0.862 15 R HN 0.333 nan 8.270 nan 0.000 0.436 16 L N 0.186 121.379 121.223 -0.050 0.000 2.093 16 L HA -0.096 4.246 4.340 0.003 0.000 0.208 16 L C 2.725 179.649 176.870 0.090 0.000 1.085 16 L CA 1.021 55.885 54.840 0.039 0.000 0.755 16 L CB -0.682 41.398 42.059 0.035 0.000 0.904 16 L HN 0.209 nan 8.230 nan 0.000 0.435 17 A N 0.342 123.220 122.820 0.096 0.000 1.892 17 A HA -0.312 4.010 4.320 0.003 0.000 0.218 17 A C 2.211 179.880 177.584 0.140 0.000 1.188 17 A CA 1.936 54.034 52.037 0.101 0.000 0.631 17 A CB -1.014 18.056 19.000 0.116 0.000 0.822 17 A HN 0.402 nan 8.150 nan 0.000 0.447 18 F N 0.396 120.403 119.950 0.095 0.000 2.091 18 F HA -0.244 4.284 4.527 0.003 0.000 0.299 18 F C 2.528 178.404 175.800 0.126 0.000 1.103 18 F CA 2.270 60.363 58.000 0.155 0.000 1.228 18 F CB -0.165 39.019 39.000 0.306 0.000 0.984 18 F HN 0.131 nan 8.300 nan 0.000 0.477 19 R N -0.507 120.203 120.500 0.350 0.000 2.081 19 R HA -0.179 4.163 4.340 0.003 0.000 0.235 19 R C 2.313 178.694 176.300 0.135 0.000 1.131 19 R CA 1.527 57.826 56.100 0.332 0.000 0.960 19 R CB -0.418 30.067 30.300 0.308 0.000 0.856 19 R HN 0.129 nan 8.270 nan 0.000 0.436 20 R N 1.313 121.853 120.500 0.066 0.000 2.092 20 R HA -0.028 4.314 4.340 0.003 0.000 0.231 20 R C 1.912 178.186 176.300 -0.044 0.000 1.119 20 R CA 1.355 57.456 56.100 0.003 0.000 0.970 20 R CB -0.514 29.780 30.300 -0.010 0.000 0.864 20 R HN 0.199 nan 8.270 nan 0.000 0.440 21 I N 0.838 121.362 120.570 -0.077 0.000 2.335 21 I HA -0.312 3.860 4.170 0.003 0.000 0.251 21 I C 1.849 177.881 176.117 -0.141 0.000 1.129 21 I CA 1.053 62.274 61.300 -0.132 0.000 1.402 21 I CB -0.270 37.619 38.000 -0.186 0.000 1.069 21 I HN 0.261 nan 8.210 nan 0.000 0.424 22 Q N 0.671 120.393 119.800 -0.130 0.000 2.084 22 Q HA -0.222 4.120 4.340 0.003 0.000 0.202 22 Q C 1.863 177.835 176.000 -0.048 0.000 0.978 22 Q CA 1.470 57.231 55.803 -0.070 0.000 0.844 22 Q CB -0.480 28.288 28.738 0.051 0.000 0.898 22 Q HN 0.603 nan 8.270 nan 0.000 0.426 23 E N 0.186 120.360 120.200 -0.044 0.000 2.409 23 E HA -0.012 4.340 4.350 0.003 0.000 0.198 23 E C -0.161 176.403 176.600 -0.059 0.000 1.024 23 E CA 0.121 56.491 56.400 -0.050 0.000 0.861 23 E CB 0.427 30.097 29.700 -0.050 0.000 0.788 23 E HN -0.019 nan 8.360 nan 0.000 0.521 24 V N 2.266 122.139 119.914 -0.069 0.000 2.334 24 V HA 0.058 4.180 4.120 0.003 0.000 0.281 24 V C 0.104 176.157 176.094 -0.067 0.000 1.016 24 V CA -0.700 61.557 62.300 -0.072 0.000 0.832 24 V CB 1.476 33.247 31.823 -0.086 0.000 0.999 24 V HN 0.092 nan 8.190 nan 0.000 0.439 25 E N 3.241 123.408 120.200 -0.055 0.000 2.442 25 E HA 0.220 4.572 4.350 0.003 0.000 0.262 25 E C 1.275 177.845 176.600 -0.050 0.000 1.004 25 E CA 1.161 57.532 56.400 -0.048 0.000 0.928 25 E CB 0.761 30.439 29.700 -0.037 0.000 0.937 25 E HN 1.049 nan 8.360 nan 0.000 0.446 26 G N 3.497 112.268 108.800 -0.049 0.000 2.199 26 G HA2 -0.263 3.699 3.960 0.003 0.000 0.254 26 G HA3 -0.263 3.699 3.960 0.003 0.000 0.254 26 G C 0.096 174.961 174.900 -0.058 0.000 0.982 26 G CA 0.317 45.389 45.100 -0.048 0.000 0.632 26 G HN 0.451 nan 8.290 nan 0.000 0.529 27 L N 0.545 121.726 121.223 -0.070 0.000 2.317 27 L HA 0.733 5.075 4.340 0.003 0.000 0.281 27 L C 0.037 176.849 176.870 -0.097 0.000 1.024 27 L CA -0.673 54.117 54.840 -0.084 0.000 0.810 27 L CB 1.974 43.978 42.059 -0.092 0.000 1.240 27 L HN 0.229 nan 8.230 nan 0.000 0.427 28 E N 2.380 122.522 120.200 -0.097 0.000 2.241 28 E HA 0.333 4.685 4.350 0.003 0.000 0.263 28 E C -1.496 175.039 176.600 -0.107 0.000 0.882 28 E CA -0.679 55.660 56.400 -0.102 0.000 0.769 28 E CB 2.316 31.973 29.700 -0.072 0.000 1.185 28 E HN 0.277 nan 8.360 nan 0.000 0.415 29 V N 5.636 125.468 119.914 -0.136 0.000 2.427 29 V HA 0.023 4.145 4.120 0.003 0.000 0.268 29 V C 1.217 177.301 176.094 -0.016 0.000 1.046 29 V CA 0.088 62.348 62.300 -0.066 0.000 0.970 29 V CB 0.817 32.634 31.823 -0.011 0.000 1.001 29 V HN 0.684 nan 8.190 nan 0.000 0.476 30 V N 2.343 122.236 119.914 -0.035 0.000 3.565 30 V HA 0.721 4.843 4.120 0.003 0.000 0.260 30 V C 0.636 176.731 176.094 0.001 0.000 1.231 30 V CA 0.801 63.087 62.300 -0.023 0.000 1.100 30 V CB 0.242 32.051 31.823 -0.024 0.000 0.807 30 V HN 0.849 nan 8.190 nan 0.000 0.454 31 A N 0.341 123.167 122.820 0.011 0.000 2.572 31 A HA 0.851 5.173 4.320 0.003 0.000 0.295 31 A C -0.864 176.772 177.584 0.086 0.000 1.072 31 A CA 0.035 52.137 52.037 0.109 0.000 0.691 31 A CB 2.092 21.305 19.000 0.355 0.000 1.291 31 A HN 1.448 nan 8.150 nan 0.000 0.404 32 V N -0.594 119.381 119.914 0.101 0.000 2.962 32 V HA 0.912 5.034 4.120 0.003 0.000 0.313 32 V C -0.875 175.389 176.094 0.283 0.000 1.099 32 V CA -0.883 61.465 62.300 0.080 0.000 0.971 32 V CB 1.919 33.521 31.823 -0.368 0.000 1.028 32 V HN 1.034 nan 8.190 nan 0.000 0.430 33 N N 1.903 120.795 118.700 0.320 0.000 2.296 33 N HA 0.644 5.386 4.740 0.003 0.000 0.294 33 N C -1.181 174.484 175.510 0.258 0.000 1.033 33 N CA -0.335 52.909 53.050 0.324 0.000 0.839 33 N CB 2.229 40.929 38.487 0.355 0.000 1.395 33 N HN 1.079 nan 8.380 nan 0.000 0.479 34 D N 1.867 122.394 120.400 0.212 0.000 3.057 34 D HA 0.335 4.977 4.640 0.003 0.000 0.328 34 D C -0.882 175.507 176.300 0.149 0.000 1.317 34 D CA -0.286 53.835 54.000 0.202 0.000 0.973 34 D CB 0.953 41.889 40.800 0.228 0.000 1.424 34 D HN 0.428 nan 8.370 nan 0.000 0.569 35 L N 1.208 122.508 121.223 0.128 0.000 3.141 35 L HA 0.309 4.651 4.340 0.003 0.000 0.263 35 L C 0.349 177.262 176.870 0.071 0.000 1.312 35 L CA 0.055 54.947 54.840 0.088 0.000 1.012 35 L CB 1.042 43.144 42.059 0.071 0.000 1.408 35 L HN 0.195 nan 8.230 nan 0.000 0.559 36 T N -1.464 113.134 114.554 0.075 0.000 2.671 36 T HA 0.321 4.673 4.350 0.003 0.000 0.300 36 T C -1.622 173.107 174.700 0.047 0.000 1.238 36 T CA -0.558 61.577 62.100 0.058 0.000 1.020 36 T CB 1.723 70.632 68.868 0.068 0.000 1.503 36 T HN 0.369 nan 8.240 nan 0.000 0.497 37 D N 0.267 120.687 120.400 0.034 0.000 2.387 37 D HA 0.333 4.975 4.640 0.003 0.000 0.251 37 D C 0.653 176.972 176.300 0.031 0.000 1.141 37 D CA -0.395 53.619 54.000 0.024 0.000 0.987 37 D CB 0.404 41.212 40.800 0.012 0.000 1.116 37 D HN 0.353 nan 8.370 nan 0.000 0.491 38 D N -0.420 119.997 120.400 0.028 0.000 2.117 38 D HA -0.170 4.472 4.640 0.003 0.000 0.197 38 D C 1.288 177.604 176.300 0.025 0.000 0.987 38 D CA 1.269 55.300 54.000 0.052 0.000 0.829 38 D CB -0.315 40.519 40.800 0.057 0.000 0.961 38 D HN 0.623 nan 8.370 nan 0.000 0.460 39 D N -0.482 119.929 120.400 0.018 0.000 2.123 39 D HA -0.177 4.465 4.640 0.003 0.000 0.196 39 D C 1.979 178.293 176.300 0.023 0.000 0.992 39 D CA 0.936 54.945 54.000 0.015 0.000 0.833 39 D CB 0.022 40.824 40.800 0.004 0.000 0.954 39 D HN -0.034 nan 8.370 nan 0.000 0.455 40 M N -0.253 119.359 119.600 0.021 0.000 2.067 40 M HA -0.045 4.437 4.480 0.003 0.000 0.260 40 M C 1.816 178.149 176.300 0.055 0.000 1.069 40 M CA 1.451 56.778 55.300 0.045 0.000 1.117 40 M CB -0.430 32.194 32.600 0.040 0.000 1.334 40 M HN 0.122 nan 8.290 nan 0.000 0.407 41 L N -0.373 120.863 121.223 0.022 0.000 1.990 41 L HA -0.230 4.112 4.340 0.003 0.000 0.213 41 L C 2.571 179.295 176.870 -0.244 0.000 1.072 41 L CA 1.493 56.331 54.840 -0.003 0.000 0.755 41 L CB -1.355 40.694 42.059 -0.016 0.000 0.889 41 L HN 0.464 nan 8.230 nan 0.000 0.432 42 A N -0.649 121.929 122.820 -0.404 0.000 1.883 42 A HA -0.313 4.009 4.320 0.003 0.000 0.217 42 A C 2.109 179.542 177.584 -0.251 0.000 1.186 42 A CA 2.093 53.807 52.037 -0.538 0.000 0.624 42 A CB -0.951 17.848 19.000 -0.336 0.000 0.822 42 A HN 0.550 nan 8.150 nan 0.000 0.444 43 H N -0.260 118.731 119.070 -0.132 0.000 2.352 43 H HA 0.002 4.560 4.556 0.003 0.000 0.299 43 H C 1.628 176.974 175.328 0.030 0.000 1.097 43 H CA 1.972 58.029 56.048 0.015 0.000 1.311 43 H CB -0.197 29.602 29.762 0.061 0.000 1.377 43 H HN 0.368 nan 8.280 nan 0.000 0.504 44 L N -0.227 121.011 121.223 0.025 0.000 2.478 44 L HA -0.040 4.302 4.340 0.003 0.000 0.223 44 L C 1.968 178.739 176.870 -0.165 0.000 1.140 44 L CA 0.160 54.982 54.840 -0.030 0.000 0.842 44 L CB -0.054 42.010 42.059 0.009 0.000 0.953 44 L HN 0.321 nan 8.230 nan 0.000 0.452 45 L N -0.167 120.900 121.223 -0.259 0.000 2.127 45 L HA -0.076 4.266 4.340 0.003 0.000 0.203 45 L C 2.398 179.064 176.870 -0.339 0.000 1.080 45 L CA 1.622 56.242 54.840 -0.367 0.000 0.768 45 L CB -0.342 41.404 42.059 -0.523 0.000 0.924 45 L HN 0.023 nan 8.230 nan 0.000 0.444 46 K N -1.313 118.850 120.400 -0.396 0.000 2.025 46 K HA -0.120 4.202 4.320 0.003 0.000 0.207 46 K C -0.385 175.871 176.600 -0.573 0.000 1.049 46 K CA 1.129 57.114 56.287 -0.503 0.000 0.933 46 K CB -0.089 31.965 32.500 -0.743 0.000 0.714 46 K HN 0.240 nan 8.250 nan 0.000 0.438 47 Y N 0.400 120.578 120.300 -0.204 0.000 2.341 47 Y HA 0.329 4.881 4.550 0.003 0.000 0.337 47 Y C -0.725 175.108 175.900 -0.111 0.000 1.014 47 Y CA -1.434 56.564 58.100 -0.170 0.000 1.111 47 Y CB 1.629 39.913 38.460 -0.293 0.000 1.194 47 Y HN -0.047 nan 8.280 nan 0.000 0.462 48 D N 1.418 121.873 120.400 0.091 0.000 2.736 48 D HA 0.174 4.816 4.640 0.003 0.000 0.243 48 D C 0.366 176.693 176.300 0.044 0.000 1.304 48 D CA -0.166 53.859 54.000 0.041 0.000 0.934 48 D CB 2.039 42.847 40.800 0.014 0.000 1.382 48 D HN 0.595 nan 8.370 nan 0.000 0.571 49 T N 2.842 117.417 114.554 0.035 0.000 2.607 49 T HA -0.151 4.201 4.350 0.003 0.000 0.267 49 T C 1.753 176.460 174.700 0.013 0.000 1.049 49 T CA 1.276 63.393 62.100 0.027 0.000 1.162 49 T CB 0.086 68.970 68.868 0.026 0.000 0.863 49 T HN 0.445 nan 8.240 nan 0.000 0.424 50 M N 0.240 119.839 119.600 -0.002 0.000 2.534 50 M HA 0.202 4.684 4.480 0.003 0.000 0.263 50 M C 1.898 178.191 176.300 -0.012 0.000 1.152 50 M CA 0.899 56.189 55.300 -0.017 0.000 1.145 50 M CB -0.474 32.102 32.600 -0.040 0.000 1.333 50 M HN 0.154 nan 8.290 nan 0.000 0.477 51 Q N 0.271 120.069 119.800 -0.003 0.000 2.356 51 Q HA 0.353 4.695 4.340 0.003 0.000 0.205 51 Q C 0.744 176.750 176.000 0.010 0.000 0.901 51 Q CA 0.538 56.342 55.803 0.002 0.000 0.938 51 Q CB 0.738 29.480 28.738 0.007 0.000 1.081 51 Q HN 0.553 nan 8.270 nan 0.000 0.517 52 G N 1.871 110.682 108.800 0.018 0.000 2.746 52 G HA2 -0.223 3.739 3.960 0.003 0.000 0.685 52 G HA3 -0.223 3.739 3.960 0.003 0.000 0.685 52 G C -0.877 174.042 174.900 0.032 0.000 1.350 52 G CA -0.878 44.236 45.100 0.023 0.000 0.837 52 G HN 0.207 nan 8.290 nan 0.000 0.564 53 R N -0.628 119.889 120.500 0.028 0.000 2.590 53 R HA 0.319 4.661 4.340 0.003 0.000 0.274 53 R C 0.360 176.663 176.300 0.006 0.000 1.061 53 R CA -0.258 55.845 56.100 0.004 0.000 1.081 53 R CB 0.453 30.753 30.300 -0.001 0.000 0.984 53 R HN 0.465 nan 8.270 nan 0.000 0.448 54 F N 2.058 121.917 119.950 -0.151 0.000 2.543 54 F HA -0.083 4.446 4.527 0.003 0.000 0.375 54 F C 1.816 177.565 175.800 -0.085 0.000 1.075 54 F CA 0.609 58.547 58.000 -0.103 0.000 1.225 54 F CB 1.068 39.998 39.000 -0.116 0.000 1.099 54 F HN 0.653 nan 8.300 nan 0.000 0.561 55 T N 3.568 117.697 114.554 -0.708 0.000 2.701 55 T HA 0.068 4.420 4.350 0.003 0.000 0.263 55 T C 1.280 175.743 174.700 -0.394 0.000 1.040 55 T CA 1.064 62.883 62.100 -0.470 0.000 1.147 55 T CB -0.949 67.663 68.868 -0.427 0.000 0.865 55 T HN 0.716 nan 8.240 nan 0.000 0.426 56 G N 0.339 108.747 108.800 -0.653 0.000 2.583 56 G HA2 0.309 4.271 3.960 0.003 0.000 0.275 56 G HA3 0.309 4.271 3.960 0.003 0.000 0.275 56 G C -0.549 174.465 174.900 0.190 0.000 1.342 56 G CA -0.562 44.487 45.100 -0.085 0.000 1.030 56 G HN 0.584 nan 8.290 nan 0.000 0.520 57 E N -1.423 118.903 120.200 0.209 0.000 2.216 57 E HA 0.463 4.815 4.350 0.003 0.000 0.279 57 E C -1.127 175.582 176.600 0.183 0.000 0.997 57 E CA -0.437 56.058 56.400 0.158 0.000 0.817 57 E CB 1.672 31.431 29.700 0.098 0.000 1.096 57 E HN 0.077 nan 8.360 nan 0.000 0.393 58 V N 4.214 124.190 119.914 0.103 0.000 2.525 58 V HA 0.330 4.452 4.120 0.003 0.000 0.299 58 V C -0.491 175.627 176.094 0.040 0.000 1.034 58 V CA -0.699 61.629 62.300 0.047 0.000 0.863 58 V CB 1.686 33.447 31.823 -0.103 0.000 0.999 58 V HN 0.679 nan 8.190 nan 0.000 0.423 59 E N 3.555 123.803 120.200 0.080 0.000 2.256 59 E HA 0.579 4.931 4.350 0.003 0.000 0.268 59 E C -1.499 175.164 176.600 0.105 0.000 0.877 59 E CA -0.602 55.843 56.400 0.075 0.000 0.757 59 E CB 2.499 32.240 29.700 0.069 0.000 1.183 59 E HN 0.455 nan 8.360 nan 0.000 0.418 60 V N 4.821 124.784 119.914 0.082 0.000 2.555 60 V HA 0.186 4.308 4.120 0.003 0.000 0.286 60 V C 0.693 176.827 176.094 0.066 0.000 1.044 60 V CA -0.078 62.279 62.300 0.096 0.000 1.026 60 V CB 0.608 32.467 31.823 0.061 0.000 0.981 60 V HN 0.539 nan 8.190 nan 0.000 0.480 61 V N 1.873 121.821 119.914 0.057 0.000 3.221 61 V HA 0.614 4.736 4.120 0.003 0.000 0.305 61 V C 0.706 176.797 176.094 -0.005 0.000 1.263 61 V CA -0.158 62.151 62.300 0.016 0.000 1.048 61 V CB 1.709 33.531 31.823 -0.001 0.000 1.203 61 V HN 0.603 nan 8.190 nan 0.000 0.476 62 D N 0.285 120.669 120.400 -0.026 0.000 2.201 62 D HA 0.105 4.747 4.640 0.003 0.000 0.209 62 D C 2.002 178.249 176.300 -0.089 0.000 0.961 62 D CA 1.730 55.703 54.000 -0.044 0.000 0.861 62 D CB -0.367 40.411 40.800 -0.036 0.000 0.997 62 D HN 0.872 nan 8.370 nan 0.000 0.486 63 G N -0.636 108.102 108.800 -0.104 0.000 2.597 63 G HA2 -0.007 3.955 3.960 0.003 0.000 0.222 63 G HA3 -0.007 3.955 3.960 0.003 0.000 0.222 63 G C 1.062 175.811 174.900 -0.251 0.000 1.135 63 G CA 1.698 46.695 45.100 -0.171 0.000 0.759 63 G HN 0.699 nan 8.290 nan 0.000 0.595 64 G N -1.165 107.525 108.800 -0.183 0.000 2.070 64 G HA2 0.430 4.392 3.960 0.003 0.000 0.076 64 G HA3 0.430 4.392 3.960 0.003 0.000 0.076 64 G C -0.440 174.452 174.900 -0.013 0.000 0.735 64 G CA 0.034 45.024 45.100 -0.183 0.000 1.158 64 G HN 1.102 nan 8.290 nan 0.000 0.393 65 F N -0.733 119.146 119.950 -0.118 0.000 2.686 65 F HA 0.912 5.441 4.527 0.004 0.000 0.311 65 F C -0.801 174.966 175.800 -0.055 0.000 1.128 65 F CA -1.375 56.571 58.000 -0.090 0.000 0.946 65 F CB 1.752 40.680 39.000 -0.119 0.000 1.336 65 F HN 0.480 nan 8.300 nan 0.000 0.457 66 R N 1.416 122.030 120.500 0.188 0.000 2.437 66 R HA 0.804 5.146 4.340 0.003 0.000 0.310 66 R C -2.098 174.324 176.300 0.203 0.000 0.955 66 R CA -0.758 55.415 56.100 0.123 0.000 0.851 66 R CB 1.960 32.308 30.300 0.079 0.000 1.161 66 R HN 0.722 nan 8.270 nan 0.000 0.446 67 V N 4.924 124.970 119.914 0.219 0.000 2.378 67 V HA 0.254 4.376 4.120 0.003 0.000 0.288 67 V C -0.108 176.120 176.094 0.223 0.000 1.016 67 V CA -0.984 61.476 62.300 0.268 0.000 0.840 67 V CB 1.358 33.421 31.823 0.400 0.000 0.994 67 V HN 1.041 nan 8.190 nan 0.000 0.431 68 N N 4.136 122.958 118.700 0.203 0.000 2.699 68 N HA -0.244 4.498 4.740 0.003 0.000 0.256 68 N C 1.258 176.828 175.510 0.100 0.000 0.993 68 N CA 0.769 53.905 53.050 0.143 0.000 0.759 68 N CB -0.759 37.815 38.487 0.146 0.000 0.906 68 N HN 1.407 nan 8.380 nan 0.000 0.541 69 G N -1.012 107.840 108.800 0.087 0.000 2.377 69 G HA2 -0.405 3.557 3.960 0.003 0.000 0.250 69 G HA3 -0.405 3.557 3.960 0.003 0.000 0.250 69 G C 0.208 175.139 174.900 0.052 0.000 1.039 69 G CA 0.667 45.803 45.100 0.060 0.000 0.625 69 G HN 0.369 nan 8.290 nan 0.000 0.526 70 K N 1.866 122.305 120.400 0.065 0.000 2.339 70 K HA 0.257 4.579 4.320 0.003 0.000 0.286 70 K C 0.436 177.054 176.600 0.030 0.000 1.050 70 K CA -0.273 56.041 56.287 0.045 0.000 0.956 70 K CB 1.087 33.617 32.500 0.050 0.000 0.990 70 K HN 0.583 nan 8.250 nan 0.000 0.475 71 E N 2.293 122.487 120.200 -0.010 0.000 2.373 71 E HA 0.121 4.473 4.350 0.003 0.000 0.267 71 E C -1.051 175.475 176.600 -0.124 0.000 1.032 71 E CA -0.346 56.014 56.400 -0.065 0.000 0.889 71 E CB 0.891 30.554 29.700 -0.061 0.000 0.984 71 E HN 0.110 nan 8.360 nan 0.000 0.425 72 V N 5.741 125.480 119.914 -0.293 0.000 2.482 72 V HA 0.214 4.336 4.120 0.003 0.000 0.295 72 V C -0.257 175.523 176.094 -0.523 0.000 1.026 72 V CA -1.006 61.034 62.300 -0.432 0.000 0.856 72 V CB 1.585 32.953 31.823 -0.759 0.000 1.001 72 V HN 0.588 nan 8.190 nan 0.000 0.424 73 K N 2.928 123.157 120.400 -0.284 0.000 2.270 73 K HA 0.523 4.845 4.320 0.003 0.000 0.276 73 K C 0.292 176.667 176.600 -0.374 0.000 1.023 73 K CA 0.023 56.135 56.287 -0.292 0.000 0.955 73 K CB 1.664 34.138 32.500 -0.043 0.000 0.975 73 K HN 0.832 nan 8.250 nan 0.000 0.471 74 S N 2.152 117.486 115.700 -0.609 0.000 2.542 74 S HA 0.779 5.251 4.470 0.003 0.000 0.293 74 S C -0.866 173.296 174.600 -0.731 0.000 1.089 74 S CA -0.812 57.127 58.200 -0.434 0.000 0.961 74 S CB 0.818 63.884 63.200 -0.223 0.000 1.062 74 S HN 0.385 nan 8.310 nan 0.000 0.483 75 F N 0.380 120.339 119.950 0.014 0.000 2.629 75 F HA 0.712 5.241 4.527 0.003 0.000 0.316 75 F C 0.774 176.584 175.800 0.018 0.000 1.081 75 F CA -0.923 57.079 58.000 0.004 0.000 0.954 75 F CB 2.511 41.497 39.000 -0.024 0.000 1.337 75 F HN 0.594 nan 8.300 nan 0.000 0.474 76 S N 0.827 116.645 115.700 0.197 0.000 2.526 76 S HA 0.231 4.703 4.470 0.003 0.000 0.220 76 S C -1.191 173.460 174.600 0.085 0.000 1.159 76 S CA -0.186 58.079 58.200 0.110 0.000 1.196 76 S CB -0.276 62.963 63.200 0.064 0.000 1.225 76 S HN 0.545 nan 8.310 nan 0.000 0.432 77 E N 1.644 121.894 120.200 0.083 0.000 2.235 77 E HA 0.495 4.847 4.350 0.003 0.000 0.252 77 E C -2.366 174.247 176.600 0.021 0.000 0.886 77 E CA -1.947 54.466 56.400 0.023 0.000 0.767 77 E CB 1.391 31.069 29.700 -0.037 0.000 1.205 77 E HN 0.042 nan 8.360 nan 0.000 0.421 78 P HA -0.000 nan 4.420 nan 0.000 0.221 78 P C -0.416 176.925 177.300 0.069 0.000 1.150 78 P CA 0.707 63.827 63.100 0.033 0.000 0.800 78 P CB 0.271 31.962 31.700 -0.015 0.000 0.787 79 D N -0.712 119.703 120.400 0.024 0.000 2.373 79 D HA 0.331 4.973 4.640 0.003 0.000 0.227 79 D C 1.050 177.325 176.300 -0.041 0.000 1.091 79 D CA -0.571 53.449 54.000 0.034 0.000 0.840 79 D CB 1.017 41.809 40.800 -0.013 0.000 1.060 79 D HN -0.127 nan 8.370 nan 0.000 0.502 80 A N 2.956 125.755 122.820 -0.035 0.000 1.972 80 A HA -0.133 4.189 4.320 0.003 0.000 0.219 80 A C 1.977 179.366 177.584 -0.325 0.000 1.169 80 A CA 1.632 53.483 52.037 -0.310 0.000 0.635 80 A CB -0.539 17.954 19.000 -0.846 0.000 0.810 80 A HN 0.615 nan 8.150 nan 0.000 0.446 81 S N -0.758 114.824 115.700 -0.196 0.000 2.547 81 S HA -0.025 4.447 4.470 0.003 0.000 0.235 81 S C 1.403 175.888 174.600 -0.192 0.000 0.980 81 S CA 0.995 59.100 58.200 -0.160 0.000 0.941 81 S CB -0.045 63.109 63.200 -0.077 0.000 0.763 81 S HN 0.440 nan 8.310 nan 0.000 0.532 82 K N 0.699 120.961 120.400 -0.231 0.000 2.367 82 K HA 0.369 4.691 4.320 0.003 0.000 0.194 82 K C 0.304 176.677 176.600 -0.379 0.000 1.027 82 K CA -0.113 56.034 56.287 -0.234 0.000 1.075 82 K CB -0.197 32.204 32.500 -0.165 0.000 0.845 82 K HN 0.430 nan 8.250 nan 0.000 0.529 83 L N 3.660 124.518 121.223 -0.610 0.000 2.453 83 L HA 0.040 4.382 4.340 0.003 0.000 0.272 83 L C -1.604 174.705 176.870 -0.936 0.000 1.182 83 L CA -1.143 53.051 54.840 -1.077 0.000 0.858 83 L CB 0.252 41.184 42.059 -1.878 0.000 1.120 83 L HN -0.105 nan 8.230 nan 0.000 0.474 84 P HA -0.015 nan 4.420 nan 0.000 0.226 84 P C 0.615 177.893 177.300 -0.037 0.000 1.758 84 P CA 0.078 62.968 63.100 -0.351 0.000 0.896 84 P CB -0.219 31.311 31.700 -0.282 0.000 1.784 85 W N 0.925 122.136 121.300 -0.149 0.000 2.338 85 W HA -0.176 4.486 4.660 0.003 0.000 0.304 85 W C 2.392 178.877 176.519 -0.058 0.000 1.212 85 W CA 0.425 57.715 57.345 -0.093 0.000 1.264 85 W CB -0.394 29.033 29.460 -0.054 0.000 1.142 85 W HN 0.120 nan 8.180 nan 0.000 0.512 86 K N 1.177 121.689 120.400 0.186 0.000 2.063 86 K HA -0.238 4.084 4.320 0.003 0.000 0.208 86 K C 0.934 177.578 176.600 0.073 0.000 1.048 86 K CA 2.360 58.706 56.287 0.098 0.000 0.928 86 K CB -0.330 32.202 32.500 0.054 0.000 0.713 86 K HN 0.081 nan 8.250 nan 0.000 0.442 87 D N 0.117 120.557 120.400 0.067 0.000 2.317 87 D HA -0.023 4.620 4.640 0.003 0.000 0.211 87 D C 1.059 177.401 176.300 0.069 0.000 0.966 87 D CA 0.695 54.727 54.000 0.053 0.000 0.876 87 D CB 0.253 41.076 40.800 0.038 0.000 0.927 87 D HN 0.235 nan 8.370 nan 0.000 0.519 88 L N -0.073 121.209 121.223 0.099 0.000 2.728 88 L HA 0.245 4.587 4.340 0.003 0.000 0.238 88 L C -0.459 176.440 176.870 0.049 0.000 1.143 88 L CA -0.299 54.596 54.840 0.092 0.000 0.937 88 L CB -0.558 41.590 42.059 0.148 0.000 1.225 88 L HN -0.073 nan 8.230 nan 0.000 0.507 89 N N 1.243 119.970 118.700 0.044 0.000 2.686 89 N HA -0.189 4.553 4.740 0.003 0.000 0.261 89 N C -0.310 175.186 175.510 -0.023 0.000 1.001 89 N CA 0.080 53.139 53.050 0.015 0.000 0.764 89 N CB -0.828 37.661 38.487 0.004 0.000 0.898 89 N HN 0.146 nan 8.380 nan 0.000 0.544 90 I N 0.790 121.334 120.570 -0.042 0.000 2.533 90 I HA -0.022 4.150 4.170 0.003 0.000 0.284 90 I C 1.404 177.442 176.117 -0.132 0.000 1.109 90 I CA 0.294 61.498 61.300 -0.160 0.000 1.412 90 I CB 0.679 38.456 38.000 -0.372 0.000 1.396 90 I HN 0.290 nan 8.210 nan 0.000 0.543 91 D N 5.207 125.526 120.400 -0.136 0.000 2.144 91 D HA 0.039 4.681 4.640 0.003 0.000 0.207 91 D C 0.307 176.532 176.300 -0.126 0.000 0.970 91 D CA 1.312 55.249 54.000 -0.104 0.000 0.853 91 D CB 0.551 41.300 40.800 -0.085 0.000 1.007 91 D HN 0.248 nan 8.370 nan 0.000 0.469 92 V N 1.409 121.220 119.914 -0.172 0.000 2.623 92 V HA 0.231 4.353 4.120 0.003 0.000 0.304 92 V C -0.206 175.722 176.094 -0.276 0.000 1.054 92 V CA -0.843 61.352 62.300 -0.176 0.000 0.882 92 V CB 2.812 34.567 31.823 -0.114 0.000 1.002 92 V HN -0.232 nan 8.190 nan 0.000 0.424 93 V N 5.797 125.512 119.914 -0.331 0.000 2.498 93 V HA 0.350 4.472 4.120 0.003 0.000 0.279 93 V C 0.111 176.048 176.094 -0.262 0.000 1.048 93 V CA -0.338 61.695 62.300 -0.444 0.000 0.967 93 V CB 1.550 32.950 31.823 -0.705 0.000 0.988 93 V HN 0.624 nan 8.190 nan 0.000 0.473 94 L N 4.385 125.499 121.223 -0.181 0.000 2.261 94 L HA 0.369 4.711 4.340 0.003 0.000 0.289 94 L C 0.245 177.101 176.870 -0.024 0.000 1.059 94 L CA -0.351 54.453 54.840 -0.060 0.000 0.816 94 L CB 1.121 43.183 42.059 0.005 0.000 1.191 94 L HN 0.647 nan 8.230 nan 0.000 0.431 95 E N 3.014 123.221 120.200 0.011 0.000 2.044 95 E HA 0.163 4.515 4.350 0.003 0.000 0.282 95 E C -0.510 176.192 176.600 0.170 0.000 1.031 95 E CA -0.248 56.208 56.400 0.093 0.000 0.824 95 E CB 0.565 30.347 29.700 0.137 0.000 1.076 95 E HN 0.543 nan 8.360 nan 0.000 0.395 96 C N 3.287 122.706 119.300 0.198 0.000 3.098 96 C HA 0.143 4.605 4.460 0.003 0.000 0.265 96 C C 1.643 176.764 174.990 0.218 0.000 1.572 96 C CA 0.287 59.423 59.018 0.196 0.000 1.788 96 C CB -1.025 26.825 27.740 0.184 0.000 2.982 96 C HN 0.841 nan 8.230 nan 0.000 0.532 97 T N -2.513 112.214 114.554 0.289 0.000 3.043 97 T HA 0.255 4.607 4.350 0.003 0.000 0.263 97 T C 1.842 176.702 174.700 0.266 0.000 1.094 97 T CA 1.539 63.857 62.100 0.364 0.000 1.127 97 T CB -0.096 69.104 68.868 0.553 0.000 0.905 97 T HN 0.985 nan 8.240 nan 0.000 0.490 98 G N 0.715 109.602 108.800 0.146 0.000 2.205 98 G HA2 -0.249 3.713 3.960 0.003 0.000 0.261 98 G HA3 -0.249 3.713 3.960 0.003 0.000 0.261 98 G C 0.405 175.155 174.900 -0.251 0.000 0.980 98 G CA 0.277 45.317 45.100 -0.101 0.000 0.632 98 G HN 0.570 nan 8.290 nan 0.000 0.533 99 F N -0.551 119.489 119.950 0.151 0.000 2.653 99 F HA 0.502 5.032 4.527 0.004 0.000 0.304 99 F C 0.951 176.648 175.800 -0.171 0.000 1.092 99 F CA -0.279 57.712 58.000 -0.014 0.000 1.279 99 F CB 0.523 39.473 39.000 -0.085 0.000 1.044 99 F HN 0.200 nan 8.300 nan 0.000 0.564 100 Y N -0.609 119.814 120.300 0.206 0.000 2.666 100 Y HA 0.123 4.675 4.550 0.003 0.000 0.264 100 Y C 1.193 177.170 175.900 0.128 0.000 1.054 100 Y CA -0.704 57.496 58.100 0.166 0.000 1.121 100 Y CB 0.018 38.594 38.460 0.194 0.000 1.190 100 Y HN -0.067 nan 8.280 nan 0.000 0.587 101 T N -2.744 111.917 114.554 0.178 0.000 3.624 101 T HA 0.198 4.550 4.350 0.003 0.000 0.231 101 T C -0.394 174.370 174.700 0.107 0.000 0.865 101 T CA -0.108 62.070 62.100 0.131 0.000 0.926 101 T CB -0.471 68.441 68.868 0.073 0.000 1.189 101 T HN 0.288 nan 8.240 nan 0.000 0.640 102 D N -0.458 120.020 120.400 0.131 0.000 2.859 102 D HA 0.274 4.916 4.640 0.003 0.000 0.223 102 D C 0.864 177.236 176.300 0.121 0.000 1.218 102 D CA -0.907 53.154 54.000 0.102 0.000 0.850 102 D CB 1.876 42.723 40.800 0.078 0.000 1.656 102 D HN -0.043 nan 8.370 nan 0.000 0.484 103 K N 1.748 122.207 120.400 0.098 0.000 2.059 103 K HA -0.220 4.102 4.320 0.003 0.000 0.212 103 K C 0.554 177.214 176.600 0.100 0.000 1.050 103 K CA 1.882 58.227 56.287 0.097 0.000 0.927 103 K CB 0.021 32.565 32.500 0.075 0.000 0.714 103 K HN 0.480 nan 8.250 nan 0.000 0.447 104 D N 0.285 120.736 120.400 0.085 0.000 2.117 104 D HA -0.110 4.532 4.640 0.003 0.000 0.198 104 D C 1.854 178.215 176.300 0.101 0.000 0.982 104 D CA 1.071 55.118 54.000 0.079 0.000 0.828 104 D CB 0.012 40.847 40.800 0.058 0.000 0.967 104 D HN 0.215 nan 8.370 nan 0.000 0.464 105 K N 0.362 120.835 120.400 0.123 0.000 2.009 105 K HA -0.058 4.264 4.320 0.003 0.000 0.210 105 K C 2.006 178.777 176.600 0.284 0.000 1.049 105 K CA 1.194 57.590 56.287 0.181 0.000 0.929 105 K CB -0.167 32.417 32.500 0.140 0.000 0.714 105 K HN 0.019 nan 8.250 nan 0.000 0.440 106 A N 0.881 123.868 122.820 0.277 0.000 2.186 106 A HA -0.219 4.103 4.320 0.003 0.000 0.219 106 A C 1.879 179.571 177.584 0.181 0.000 1.159 106 A CA 1.380 53.573 52.037 0.259 0.000 0.680 106 A CB -0.398 18.755 19.000 0.254 0.000 0.787 106 A HN 0.321 nan 8.150 nan 0.000 0.467 107 Q N -0.452 119.431 119.800 0.138 0.000 2.364 107 Q HA 0.056 4.398 4.340 0.003 0.000 0.207 107 Q C 1.990 178.038 176.000 0.079 0.000 0.970 107 Q CA 1.257 57.123 55.803 0.105 0.000 0.888 107 Q CB -0.524 28.264 28.738 0.083 0.000 0.951 107 Q HN 0.628 nan 8.270 nan 0.000 0.469 108 A N -0.118 122.726 122.820 0.039 0.000 1.917 108 A HA -0.254 4.068 4.320 0.003 0.000 0.219 108 A C 1.687 179.239 177.584 -0.053 0.000 1.182 108 A CA 1.775 53.791 52.037 -0.035 0.000 0.633 108 A CB -0.902 18.062 19.000 -0.061 0.000 0.819 108 A HN 0.513 nan 8.150 nan 0.000 0.448 109 H N -0.416 118.696 119.070 0.071 0.000 2.421 109 H HA -0.076 4.482 4.556 0.003 0.000 0.298 109 H C 2.053 177.494 175.328 0.188 0.000 1.087 109 H CA 1.539 57.694 56.048 0.178 0.000 1.330 109 H CB -0.163 29.707 29.762 0.180 0.000 1.388 109 H HN 0.410 nan 8.280 nan 0.000 0.526 110 I N 0.806 121.508 120.570 0.219 0.000 2.333 110 I HA -0.146 4.026 4.170 0.003 0.000 0.246 110 I C 2.035 178.216 176.117 0.108 0.000 1.106 110 I CA 0.807 62.195 61.300 0.147 0.000 1.411 110 I CB -0.831 37.232 38.000 0.105 0.000 1.082 110 I HN 0.247 nan 8.210 nan 0.000 0.420 111 E N 1.529 121.776 120.200 0.078 0.000 2.110 111 E HA -0.159 4.193 4.350 0.003 0.000 0.193 111 E C 2.282 178.902 176.600 0.034 0.000 0.988 111 E CA 1.312 57.737 56.400 0.042 0.000 0.804 111 E CB -0.146 29.565 29.700 0.019 0.000 0.745 111 E HN 0.472 nan 8.360 nan 0.000 0.458 112 A N 0.353 123.200 122.820 0.045 0.000 2.015 112 A HA 0.053 4.375 4.320 0.003 0.000 0.219 112 A C 1.953 179.594 177.584 0.094 0.000 1.163 112 A CA 1.466 53.504 52.037 0.001 0.000 0.646 112 A CB -0.219 18.702 19.000 -0.131 0.000 0.806 112 A HN 0.407 nan 8.150 nan 0.000 0.448 113 G N -3.155 105.742 108.800 0.163 0.000 2.273 113 G HA2 0.271 4.233 3.960 0.003 0.000 0.162 113 G HA3 0.271 4.233 3.960 0.003 0.000 0.162 113 G C 0.336 175.331 174.900 0.159 0.000 1.006 113 G CA 0.109 45.298 45.100 0.147 0.000 0.704 113 G HN 1.352 nan 8.290 nan 0.000 0.487 114 A N 0.197 123.144 122.820 0.211 0.000 2.366 114 A HA 0.720 5.042 4.320 0.003 0.000 0.249 114 A C 1.206 178.812 177.584 0.038 0.000 1.084 114 A CA 0.961 53.037 52.037 0.064 0.000 0.794 114 A CB 0.443 19.431 19.000 -0.020 0.000 1.034 114 A HN 0.304 nan 8.150 nan 0.000 0.491 115 K N -0.039 120.353 120.400 -0.014 0.000 2.242 115 K HA 0.100 4.422 4.320 0.003 0.000 0.200 115 K C -0.038 176.560 176.600 -0.003 0.000 1.050 115 K CA 0.962 57.246 56.287 -0.004 0.000 0.981 115 K CB 0.146 32.635 32.500 -0.018 0.000 0.795 115 K HN 0.639 nan 8.250 nan 0.000 0.477 116 K N 0.393 120.778 120.400 -0.024 0.000 2.536 116 K HA 0.435 4.757 4.320 0.003 0.000 0.269 116 K C -1.508 175.073 176.600 -0.032 0.000 0.965 116 K CA -0.782 55.498 56.287 -0.011 0.000 0.860 116 K CB 3.029 35.520 32.500 -0.015 0.000 1.423 116 K HN -0.281 nan 8.250 nan 0.000 0.438 117 V N 2.099 122.014 119.914 0.002 0.000 2.588 117 V HA 0.404 4.526 4.120 0.003 0.000 0.304 117 V C -1.368 174.737 176.094 0.019 0.000 1.042 117 V CA -0.895 61.400 62.300 -0.009 0.000 0.877 117 V CB 1.721 33.587 31.823 0.071 0.000 0.996 117 V HN 0.535 nan 8.190 nan 0.000 0.425 118 L N 6.464 127.688 121.223 0.002 0.000 2.316 118 L HA 0.634 4.976 4.340 0.003 0.000 0.280 118 L C -0.483 176.429 176.870 0.070 0.000 1.006 118 L CA 0.073 54.937 54.840 0.039 0.000 0.836 118 L CB 1.063 43.135 42.059 0.021 0.000 1.221 118 L HN 0.545 nan 8.230 nan 0.000 0.418 119 I N 3.587 124.221 120.570 0.107 0.000 2.441 119 I HA 0.184 4.357 4.170 0.003 0.000 0.287 119 I C 0.954 177.179 176.117 0.179 0.000 1.049 119 I CA -0.085 61.301 61.300 0.144 0.000 1.381 119 I CB 1.435 39.527 38.000 0.153 0.000 1.409 119 I HN 0.793 nan 8.210 nan 0.000 0.523 120 S N 5.037 120.861 115.700 0.206 0.000 2.815 120 S HA 0.634 5.106 4.470 0.003 0.000 0.254 120 S C 0.049 174.800 174.600 0.252 0.000 1.197 120 S CA -0.278 58.114 58.200 0.320 0.000 1.216 120 S CB -0.287 63.103 63.200 0.316 0.000 0.871 120 S HN 0.775 nan 8.310 nan 0.000 0.473 121 A N 0.816 123.756 122.820 0.200 0.000 2.586 121 A HA 0.743 5.065 4.320 0.003 0.000 0.291 121 A C -3.350 174.298 177.584 0.106 0.000 1.062 121 A CA -1.558 50.535 52.037 0.093 0.000 0.666 121 A CB 0.088 19.107 19.000 0.033 0.000 1.281 121 A HN 0.281 nan 8.150 nan 0.000 0.421 122 P HA 0.412 nan 4.420 nan 0.000 0.266 122 P C -0.489 176.849 177.300 0.063 0.000 1.195 122 P CA 0.528 63.667 63.100 0.065 0.000 0.768 122 P CB 0.842 32.566 31.700 0.039 0.000 0.838 123 A N 1.737 124.597 122.820 0.068 0.000 2.449 123 A HA 0.665 4.987 4.320 0.003 0.000 0.302 123 A C -0.062 177.557 177.584 0.060 0.000 1.048 123 A CA -0.451 51.629 52.037 0.072 0.000 0.708 123 A CB 0.820 19.877 19.000 0.094 0.000 1.274 123 A HN 0.525 nan 8.150 nan 0.000 0.410 124 T N -0.266 114.321 114.554 0.055 0.000 2.828 124 T HA 0.727 5.079 4.350 0.003 0.000 0.290 124 T C 0.743 175.473 174.700 0.051 0.000 1.019 124 T CA 0.379 62.507 62.100 0.046 0.000 1.031 124 T CB 1.157 70.048 68.868 0.039 0.000 1.001 124 T HN 2.648 nan 8.240 nan 0.000 0.531 125 G N 0.648 109.473 108.800 0.043 0.000 2.483 125 G HA2 -0.015 3.947 3.960 0.003 0.000 0.521 125 G HA3 -0.015 3.947 3.960 0.003 0.000 0.521 125 G C -0.800 174.125 174.900 0.041 0.000 1.278 125 G CA -0.314 44.812 45.100 0.043 0.000 0.965 125 G HN 0.920 nan 8.290 nan 0.000 0.504 126 D N 0.654 121.078 120.400 0.040 0.000 2.688 126 D HA 0.457 5.099 4.640 0.003 0.000 0.228 126 D C 0.320 176.644 176.300 0.041 0.000 1.116 126 D CA 0.127 54.148 54.000 0.036 0.000 1.023 126 D CB -0.812 40.007 40.800 0.033 0.000 1.100 126 D HN 0.855 nan 8.370 nan 0.000 0.487 127 L N -1.363 119.886 121.223 0.044 0.000 2.409 127 L HA 0.644 4.986 4.340 0.003 0.000 0.255 127 L C -0.363 176.535 176.870 0.047 0.000 1.027 127 L CA -1.258 53.612 54.840 0.049 0.000 0.834 127 L CB 0.844 42.939 42.059 0.060 0.000 1.426 127 L HN -0.303 nan 8.230 nan 0.000 0.411 128 K N -0.080 120.350 120.400 0.049 0.000 2.218 128 K HA 0.671 4.993 4.320 0.003 0.000 0.276 128 K C -0.646 175.988 176.600 0.057 0.000 1.022 128 K CA -0.298 56.018 56.287 0.047 0.000 0.946 128 K CB 1.024 33.553 32.500 0.048 0.000 1.000 128 K HN 0.726 nan 8.250 nan 0.000 0.468 129 T N 3.450 118.034 114.554 0.050 0.000 2.791 129 T HA 0.400 4.752 4.350 0.003 0.000 0.288 129 T C -0.541 174.193 174.700 0.056 0.000 0.999 129 T CA -0.661 61.474 62.100 0.059 0.000 0.952 129 T CB 0.403 69.303 68.868 0.053 0.000 0.938 129 T HN 0.248 nan 8.240 nan 0.000 0.444 130 I N 3.911 124.525 120.570 0.074 0.000 2.378 130 I HA 0.435 4.607 4.170 0.003 0.000 0.291 130 I C -0.192 175.973 176.117 0.080 0.000 0.992 130 I CA -0.996 60.349 61.300 0.074 0.000 1.154 130 I CB 1.629 39.693 38.000 0.106 0.000 1.315 130 I HN 0.288 nan 8.210 nan 0.000 0.448 131 V N 6.901 126.850 119.914 0.058 0.000 2.357 131 V HA 0.280 4.402 4.120 0.003 0.000 0.284 131 V C -0.070 176.078 176.094 0.090 0.000 1.018 131 V CA -0.787 61.556 62.300 0.071 0.000 0.841 131 V CB 1.552 33.394 31.823 0.031 0.000 0.991 131 V HN 0.489 nan 8.190 nan 0.000 0.437 132 F N 6.167 126.120 119.950 0.005 0.000 2.608 132 F HA 0.143 4.671 4.527 0.003 0.000 0.380 132 F C 1.449 177.299 175.800 0.083 0.000 1.083 132 F CA 0.888 58.897 58.000 0.015 0.000 1.266 132 F CB 0.122 39.055 39.000 -0.112 0.000 1.076 132 F HN 0.752 nan 8.300 nan 0.000 0.574 133 N N 2.359 120.877 118.700 -0.304 0.000 2.909 133 N HA -0.215 4.527 4.740 0.003 0.000 0.242 133 N C 0.742 176.188 175.510 -0.107 0.000 0.975 133 N CA 1.495 54.477 53.050 -0.115 0.000 0.921 133 N CB -1.086 37.449 38.487 0.081 0.000 1.112 133 N HN 0.706 nan 8.380 nan 0.000 0.581 134 T N -0.563 113.920 114.554 -0.119 0.000 3.085 134 T HA 0.082 4.434 4.350 0.003 0.000 0.241 134 T C 1.147 175.731 174.700 -0.193 0.000 0.988 134 T CA 0.998 63.013 62.100 -0.141 0.000 1.117 134 T CB 0.199 69.004 68.868 -0.106 0.000 0.978 134 T HN 0.451 nan 8.240 nan 0.000 0.454 135 N N 1.131 119.716 118.700 -0.191 0.000 2.301 135 N HA -0.027 4.715 4.740 0.003 0.000 0.247 135 N C 0.866 176.245 175.510 -0.219 0.000 1.347 135 N CA -0.199 52.728 53.050 -0.205 0.000 0.844 135 N CB -0.750 37.673 38.487 -0.107 0.000 1.332 135 N HN 0.553 nan 8.380 nan 0.000 0.494 136 H N 0.024 118.911 119.070 -0.304 0.000 2.518 136 H HA 0.051 4.609 4.556 0.003 0.000 0.289 136 H C 0.350 175.534 175.328 -0.239 0.000 1.051 136 H CA 0.657 56.513 56.048 -0.320 0.000 1.280 136 H CB 0.097 29.475 29.762 -0.641 0.000 1.380 136 H HN 0.209 nan 8.280 nan 0.000 0.566 137 Q N 0.936 120.404 119.800 -0.554 0.000 2.488 137 Q HA -0.041 4.301 4.340 0.003 0.000 0.211 137 Q C 1.368 177.325 176.000 -0.071 0.000 0.967 137 Q CA 0.350 55.984 55.803 -0.283 0.000 0.926 137 Q CB 0.085 28.614 28.738 -0.347 0.000 0.992 137 Q HN 0.717 nan 8.270 nan 0.000 0.506 138 E N 0.422 120.584 120.200 -0.063 0.000 2.347 138 E HA -0.005 4.347 4.350 0.003 0.000 0.196 138 E C 0.061 176.691 176.600 0.051 0.000 1.008 138 E CA 0.100 56.495 56.400 -0.008 0.000 0.852 138 E CB 0.206 29.898 29.700 -0.012 0.000 0.783 138 E HN 0.281 nan 8.360 nan 0.000 0.505 139 L N 1.682 122.976 121.223 0.119 0.000 2.290 139 L HA 0.065 4.407 4.340 0.003 0.000 0.284 139 L C 0.493 177.440 176.870 0.129 0.000 1.078 139 L CA -0.382 54.548 54.840 0.151 0.000 0.815 139 L CB 0.860 43.069 42.059 0.251 0.000 1.162 139 L HN 0.041 nan 8.230 nan 0.000 0.435 140 D N 0.163 120.604 120.400 0.068 0.000 2.398 140 D HA 0.150 4.792 4.640 0.003 0.000 0.210 140 D C 1.213 177.519 176.300 0.009 0.000 1.094 140 D CA 0.431 54.453 54.000 0.036 0.000 0.839 140 D CB 0.831 41.646 40.800 0.025 0.000 0.963 140 D HN 0.662 nan 8.370 nan 0.000 0.506 141 G N 0.371 109.177 108.800 0.010 0.000 2.175 141 G HA2 -0.341 3.621 3.960 0.003 0.000 0.244 141 G HA3 -0.341 3.621 3.960 0.003 0.000 0.244 141 G C 1.139 176.037 174.900 -0.003 0.000 0.982 141 G CA 0.598 45.689 45.100 -0.014 0.000 0.641 141 G HN 0.735 nan 8.290 nan 0.000 0.527 142 S N -0.265 115.440 115.700 0.008 0.000 2.593 142 S HA 0.386 4.858 4.470 0.003 0.000 0.217 142 S C 0.583 175.194 174.600 0.019 0.000 0.966 142 S CA 0.730 58.937 58.200 0.011 0.000 0.914 142 S CB 0.404 63.611 63.200 0.012 0.000 0.776 142 S HN 0.507 nan 8.310 nan 0.000 0.523 143 E N 1.267 121.483 120.200 0.026 0.000 2.398 143 E HA 0.307 4.659 4.350 0.003 0.000 0.263 143 E C 0.873 177.492 176.600 0.032 0.000 1.046 143 E CA 0.257 56.678 56.400 0.035 0.000 0.908 143 E CB 0.884 30.612 29.700 0.047 0.000 0.963 143 E HN 0.211 nan 8.360 nan 0.000 0.431 144 T N 0.725 115.302 114.554 0.038 0.000 2.999 144 T HA 0.190 4.542 4.350 0.003 0.000 0.247 144 T C -0.195 174.535 174.700 0.051 0.000 1.012 144 T CA 0.043 62.166 62.100 0.040 0.000 1.048 144 T CB 0.517 69.409 68.868 0.041 0.000 1.020 144 T HN 0.163 nan 8.240 nan 0.000 0.478 145 V N 2.377 122.327 119.914 0.059 0.000 2.577 145 V HA 0.726 4.848 4.120 0.003 0.000 0.303 145 V C -0.980 175.157 176.094 0.072 0.000 1.042 145 V CA -0.845 61.498 62.300 0.073 0.000 0.872 145 V CB 1.878 33.754 31.823 0.089 0.000 0.998 145 V HN 0.120 nan 8.190 nan 0.000 0.423 146 V N 2.374 122.334 119.914 0.076 0.000 2.925 146 V HA 0.654 4.776 4.120 0.003 0.000 0.311 146 V C -0.213 175.935 176.094 0.090 0.000 1.104 146 V CA -0.556 61.791 62.300 0.079 0.000 0.954 146 V CB 2.357 34.227 31.823 0.079 0.000 1.022 146 V HN 0.857 nan 8.190 nan 0.000 0.427 147 S N 1.642 117.398 115.700 0.094 0.000 2.475 147 S HA 0.590 5.062 4.470 0.003 0.000 0.298 147 S C 0.926 175.598 174.600 0.120 0.000 1.119 147 S CA 0.193 58.459 58.200 0.111 0.000 1.085 147 S CB 1.459 64.722 63.200 0.105 0.000 1.028 147 S HN 1.170 nan 8.310 nan 0.000 0.489 148 G N 2.612 111.503 108.800 0.152 0.000 3.262 148 G HA2 0.499 4.461 3.960 0.003 0.000 0.228 148 G HA3 0.499 4.461 3.960 0.003 0.000 0.228 148 G C 0.808 175.855 174.900 0.245 0.000 1.197 148 G CA 0.390 45.576 45.100 0.143 0.000 0.819 148 G HN 1.572 nan 8.290 nan 0.000 0.531 149 A N -0.422 122.531 122.820 0.223 0.000 6.088 149 A HA 0.067 4.389 4.320 0.003 0.000 0.261 149 A C 0.903 178.653 177.584 0.277 0.000 2.138 149 A CA 0.969 53.129 52.037 0.205 0.000 0.708 149 A CB -1.607 17.490 19.000 0.161 0.000 1.068 149 A HN 2.018 nan 8.150 nan 0.000 0.364 150 S N -1.594 114.210 115.700 0.173 0.000 2.726 150 S HA 0.718 5.190 4.470 0.003 0.000 0.308 150 S C 1.190 175.805 174.600 0.026 0.000 1.115 150 S CA 0.703 58.884 58.200 -0.031 0.000 0.965 150 S CB 1.523 64.698 63.200 -0.042 0.000 1.145 150 S HN 2.440 nan 8.310 nan 0.000 0.532 151 S N 0.425 116.038 115.700 -0.145 0.000 2.368 151 S HA -0.110 4.362 4.470 0.003 0.000 0.224 151 S C 1.642 176.238 174.600 -0.007 0.000 1.029 151 S CA 1.568 59.853 58.200 0.142 0.000 0.988 151 S CB -1.679 61.667 63.200 0.243 0.000 0.838 151 S HN 0.797 nan 8.310 nan 0.000 0.462 152 T N 2.193 116.713 114.554 -0.058 0.000 2.788 152 T HA -0.074 4.278 4.350 0.003 0.000 0.268 152 T C 1.958 176.531 174.700 -0.212 0.000 1.044 152 T CA 1.881 63.818 62.100 -0.271 0.000 1.139 152 T CB -1.079 67.747 68.868 -0.069 0.000 0.867 152 T HN 0.574 nan 8.240 nan 0.000 0.454 153 T N 2.499 117.008 114.554 -0.074 0.000 2.720 153 T HA -0.107 4.245 4.350 0.003 0.000 0.268 153 T C 1.966 176.640 174.700 -0.043 0.000 1.037 153 T CA 0.939 63.016 62.100 -0.038 0.000 1.144 153 T CB -0.348 68.532 68.868 0.020 0.000 0.864 153 T HN 0.415 nan 8.240 nan 0.000 0.444 154 N N 1.103 119.806 118.700 0.006 0.000 2.309 154 N HA -0.074 4.668 4.740 0.003 0.000 0.182 154 N C 2.161 177.637 175.510 -0.057 0.000 1.018 154 N CA 1.406 54.471 53.050 0.025 0.000 0.876 154 N CB -0.116 38.461 38.487 0.150 0.000 0.972 154 N HN 0.522 nan 8.380 nan 0.000 0.434 155 S N 0.187 115.752 115.700 -0.224 0.000 2.461 155 S HA -0.014 4.458 4.470 0.003 0.000 0.228 155 S C 1.837 176.337 174.600 -0.167 0.000 1.005 155 S CA 0.212 58.249 58.200 -0.272 0.000 0.942 155 S CB -0.010 62.681 63.200 -0.847 0.000 0.776 155 S HN 0.203 nan 8.310 nan 0.000 0.514 156 L N 1.252 122.372 121.223 -0.171 0.000 2.269 156 L HA 0.543 4.885 4.340 0.003 0.000 0.200 156 L C 2.575 179.369 176.870 -0.127 0.000 1.069 156 L CA 1.182 55.951 54.840 -0.119 0.000 0.804 156 L CB -1.034 40.963 42.059 -0.103 0.000 0.987 156 L HN 0.223 nan 8.230 nan 0.000 0.468 157 A N 1.444 124.188 122.820 -0.125 0.000 1.881 157 A HA -0.187 4.135 4.320 0.003 0.000 0.219 157 A C -0.094 177.364 177.584 -0.209 0.000 1.215 157 A CA 2.499 54.458 52.037 -0.129 0.000 0.648 157 A CB -2.417 16.528 19.000 -0.092 0.000 0.832 157 A HN 0.516 nan 8.150 nan 0.000 0.455 158 P HA -0.064 nan 4.420 nan 0.000 0.220 158 P C 1.537 178.434 177.300 -0.671 0.000 1.148 158 P CA 1.399 64.129 63.100 -0.618 0.000 0.803 158 P CB -0.218 30.836 31.700 -1.078 0.000 0.782 159 V N 0.894 120.538 119.914 -0.450 0.000 2.323 159 V HA -0.146 3.976 4.120 0.003 0.000 0.244 159 V C 2.835 178.904 176.094 -0.043 0.000 1.041 159 V CA 2.111 64.343 62.300 -0.114 0.000 1.025 159 V CB -1.709 30.174 31.823 0.100 0.000 0.656 159 V HN 0.085 nan 8.190 nan 0.000 0.451 160 A N 0.045 122.829 122.820 -0.061 0.000 1.933 160 A HA -0.261 4.061 4.320 0.003 0.000 0.218 160 A C 2.302 179.865 177.584 -0.035 0.000 1.175 160 A CA 2.215 54.235 52.037 -0.028 0.000 0.628 160 A CB -0.475 18.505 19.000 -0.034 0.000 0.814 160 A HN 0.540 nan 8.150 nan 0.000 0.444 161 K N -0.317 120.035 120.400 -0.080 0.000 2.057 161 K HA -0.091 4.231 4.320 0.003 0.000 0.207 161 K C 1.750 178.319 176.600 -0.052 0.000 1.049 161 K CA 1.615 57.857 56.287 -0.075 0.000 0.931 161 K CB -0.288 32.147 32.500 -0.108 0.000 0.714 161 K HN 0.193 nan 8.250 nan 0.000 0.440 162 V N 1.573 121.459 119.914 -0.046 0.000 2.295 162 V HA -0.260 3.862 4.120 0.003 0.000 0.246 162 V C 2.294 178.415 176.094 0.045 0.000 1.049 162 V CA 1.729 64.024 62.300 -0.008 0.000 1.024 162 V CB -0.381 31.463 31.823 0.035 0.000 0.648 162 V HN 0.324 nan 8.190 nan 0.000 0.447 163 L N 0.141 121.433 121.223 0.115 0.000 2.046 163 L HA -0.192 4.150 4.340 0.003 0.000 0.208 163 L C 2.421 179.395 176.870 0.173 0.000 1.077 163 L CA 2.132 57.122 54.840 0.249 0.000 0.747 163 L CB -0.715 41.449 42.059 0.176 0.000 0.896 163 L HN 0.427 nan 8.230 nan 0.000 0.432 164 N N -0.129 118.611 118.700 0.065 0.000 2.142 164 N HA -0.195 4.547 4.740 0.003 0.000 0.186 164 N C 1.484 176.989 175.510 -0.009 0.000 1.023 164 N CA 1.400 54.469 53.050 0.031 0.000 0.852 164 N CB 0.030 38.520 38.487 0.004 0.000 0.998 164 N HN 0.171 nan 8.380 nan 0.000 0.424 165 D N -0.034 120.338 120.400 -0.047 0.000 2.097 165 D HA -0.108 4.534 4.640 0.003 0.000 0.195 165 D C 0.918 177.121 176.300 -0.162 0.000 0.989 165 D CA 1.120 55.065 54.000 -0.092 0.000 0.827 165 D CB -0.282 40.459 40.800 -0.098 0.000 0.966 165 D HN 0.385 nan 8.370 nan 0.000 0.456 166 D N -1.515 118.714 120.400 -0.284 0.000 2.327 166 D HA 0.046 4.688 4.640 0.003 0.000 0.205 166 D C 1.108 176.975 176.300 -0.722 0.000 0.989 166 D CA 0.395 54.023 54.000 -0.620 0.000 0.873 166 D CB 0.112 40.313 40.800 -0.998 0.000 0.955 166 D HN 0.248 nan 8.370 nan 0.000 0.515 167 F N -0.382 119.561 119.950 -0.013 0.000 2.834 167 F HA 0.365 4.895 4.527 0.005 0.000 0.332 167 F C 0.976 176.771 175.800 -0.008 0.000 1.056 167 F CA 0.016 58.011 58.000 -0.008 0.000 1.178 167 F CB 0.570 39.568 39.000 -0.003 0.000 1.037 167 F HN -0.122 nan 8.300 nan 0.000 0.580 168 G N 2.362 111.238 108.800 0.126 0.000 3.285 168 G HA2 -0.139 3.823 3.960 0.003 0.000 0.685 168 G HA3 -0.139 3.823 3.960 0.003 0.000 0.685 168 G C -1.151 173.801 174.900 0.086 0.000 0.938 168 G CA -0.742 44.404 45.100 0.076 0.000 0.778 168 G HN 0.251 nan 8.290 nan 0.000 0.515 169 L N 4.571 125.828 121.223 0.057 0.000 2.255 169 L HA 0.600 4.942 4.340 0.003 0.000 0.289 169 L C 1.255 178.141 176.870 0.027 0.000 1.046 169 L CA -0.181 54.687 54.840 0.046 0.000 0.816 169 L CB 1.390 43.470 42.059 0.036 0.000 1.197 169 L HN 0.478 nan 8.230 nan 0.000 0.427 170 V N 3.941 123.870 119.914 0.024 0.000 2.255 170 V HA -0.002 4.120 4.120 0.003 0.000 0.243 170 V C 0.696 176.795 176.094 0.009 0.000 1.038 170 V CA 1.624 63.932 62.300 0.015 0.000 1.008 170 V CB -0.605 31.226 31.823 0.012 0.000 0.645 170 V HN 0.946 nan 8.190 nan 0.000 0.449 171 E N -1.514 118.690 120.200 0.008 0.000 2.409 171 E HA 0.566 4.918 4.350 0.003 0.000 0.280 171 E C -0.726 175.876 176.600 0.002 0.000 1.079 171 E CA -0.383 56.019 56.400 0.004 0.000 0.840 171 E CB 1.708 31.409 29.700 0.001 0.000 1.309 171 E HN 0.261 nan 8.360 nan 0.000 0.447 172 G N 0.737 109.537 108.800 0.000 0.000 2.673 172 G HA2 0.553 4.515 3.960 0.003 0.000 0.292 172 G HA3 0.553 4.515 3.960 0.003 0.000 0.292 172 G C -1.661 173.237 174.900 -0.004 0.000 1.450 172 G CA -0.852 44.246 45.100 -0.002 0.000 0.837 172 G HN 0.361 nan 8.290 nan 0.000 0.505 173 L N 1.203 122.422 121.223 -0.006 0.000 2.362 173 L HA 0.693 5.035 4.340 0.003 0.000 0.271 173 L C -0.157 176.707 176.870 -0.010 0.000 1.002 173 L CA -0.839 53.996 54.840 -0.008 0.000 0.818 173 L CB 2.420 44.475 42.059 -0.008 0.000 1.298 173 L HN 0.465 nan 8.230 nan 0.000 0.420 174 M N 1.824 121.418 119.600 -0.010 0.000 2.456 174 M HA 0.504 4.986 4.480 0.003 0.000 0.324 174 M C -1.368 174.925 176.300 -0.011 0.000 1.124 174 M CA -0.157 55.136 55.300 -0.013 0.000 0.959 174 M CB 2.157 34.749 32.600 -0.013 0.000 1.692 174 M HN 0.503 nan 8.290 nan 0.000 0.444 175 T N 2.244 116.790 114.554 -0.015 0.000 2.841 175 T HA 0.328 4.680 4.350 0.003 0.000 0.285 175 T C -0.847 173.852 174.700 -0.003 0.000 0.991 175 T CA -0.330 61.764 62.100 -0.009 0.000 0.966 175 T CB 1.548 70.407 68.868 -0.016 0.000 0.962 175 T HN 0.695 nan 8.240 nan 0.000 0.438 176 T N 3.714 118.281 114.554 0.020 0.000 2.758 176 T HA 0.578 4.930 4.350 0.003 0.000 0.285 176 T C -0.281 174.446 174.700 0.045 0.000 0.981 176 T CA -0.607 61.527 62.100 0.057 0.000 0.965 176 T CB -0.188 68.749 68.868 0.115 0.000 0.927 176 T HN 0.373 nan 8.240 nan 0.000 0.448 177 I N 6.467 127.052 120.570 0.025 0.000 2.291 177 I HA 0.363 4.535 4.170 0.003 0.000 0.292 177 I C 0.561 176.687 176.117 0.015 0.000 1.064 177 I CA -0.298 61.010 61.300 0.013 0.000 1.269 177 I CB 0.459 38.452 38.000 -0.012 0.000 1.418 177 I HN 0.459 nan 8.210 nan 0.000 0.485 178 N N 4.229 122.941 118.700 0.020 0.000 2.314 178 N HA 0.641 5.383 4.740 0.003 0.000 0.304 178 N C -0.542 174.959 175.510 -0.015 0.000 1.073 178 N CA -0.467 52.581 53.050 -0.003 0.000 0.822 178 N CB 2.371 40.882 38.487 0.040 0.000 1.280 178 N HN 0.576 nan 8.380 nan 0.000 0.489 179 A N 1.902 124.674 122.820 -0.080 0.000 2.425 179 A HA 0.258 4.581 4.320 0.003 0.000 0.242 179 A C -0.368 177.180 177.584 -0.062 0.000 1.077 179 A CA -0.201 51.764 52.037 -0.120 0.000 0.781 179 A CB -0.284 18.581 19.000 -0.225 0.000 1.020 179 A HN 0.655 nan 8.150 nan 0.000 0.494 180 Y N 0.278 120.574 120.300 -0.006 0.000 2.326 180 Y HA 0.546 5.098 4.550 0.003 0.000 0.333 180 Y C 0.665 176.567 175.900 0.003 0.000 1.240 180 Y CA -0.230 57.870 58.100 0.001 0.000 1.365 180 Y CB 0.326 38.789 38.460 0.006 0.000 1.289 180 Y HN 0.751 nan 8.280 nan 0.000 0.548 181 T N -1.482 113.197 114.554 0.207 0.000 2.858 181 T HA 0.505 4.857 4.350 0.003 0.000 0.285 181 T C 1.032 175.827 174.700 0.160 0.000 1.052 181 T CA -0.579 61.590 62.100 0.115 0.000 1.009 181 T CB 1.193 70.092 68.868 0.052 0.000 1.241 181 T HN 0.910 nan 8.240 nan 0.000 0.542 182 G N 0.006 108.869 108.800 0.106 0.000 2.625 182 G HA2 -0.051 3.911 3.960 0.003 0.000 0.214 182 G HA3 -0.051 3.911 3.960 0.003 0.000 0.214 182 G C 0.920 175.878 174.900 0.096 0.000 1.132 182 G CA 0.805 45.967 45.100 0.103 0.000 0.782 182 G HN 0.940 nan 8.290 nan 0.000 0.538 183 D N -0.335 120.125 120.400 0.101 0.000 2.342 183 D HA 0.047 4.689 4.640 0.003 0.000 0.221 183 D C 0.458 176.882 176.300 0.207 0.000 1.101 183 D CA -0.172 53.904 54.000 0.125 0.000 0.837 183 D CB 0.068 40.926 40.800 0.097 0.000 0.938 183 D HN 0.280 nan 8.370 nan 0.000 0.508 184 Q N 0.207 120.098 119.800 0.153 0.000 2.214 184 Q HA 0.322 4.664 4.340 0.003 0.000 0.251 184 Q C -0.433 175.623 176.000 0.093 0.000 0.936 184 Q CA -0.821 55.059 55.803 0.129 0.000 0.894 184 Q CB 1.296 30.084 28.738 0.084 0.000 1.252 184 Q HN 0.028 nan 8.270 nan 0.000 0.448 185 N N 0.129 118.875 118.700 0.075 0.000 2.524 185 N HA 0.120 4.862 4.740 0.003 0.000 0.283 185 N C 0.428 175.923 175.510 -0.025 0.000 1.142 185 N CA 0.010 53.082 53.050 0.037 0.000 0.984 185 N CB 1.311 39.829 38.487 0.052 0.000 1.155 185 N HN 0.514 nan 8.380 nan 0.000 0.467 186 T N 0.647 115.186 114.554 -0.026 0.000 2.708 186 T HA -0.073 4.279 4.350 0.003 0.000 0.266 186 T C 0.528 175.195 174.700 -0.054 0.000 1.037 186 T CA 1.345 63.412 62.100 -0.055 0.000 1.146 186 T CB 0.063 68.916 68.868 -0.026 0.000 0.865 186 T HN 0.394 nan 8.240 nan 0.000 0.435 187 Q N 1.126 120.909 119.800 -0.028 0.000 2.399 187 Q HA 0.299 4.641 4.340 0.003 0.000 0.276 187 Q C -1.184 174.810 176.000 -0.011 0.000 1.098 187 Q CA -0.713 55.076 55.803 -0.023 0.000 0.827 187 Q CB 1.208 29.937 28.738 -0.015 0.000 1.386 187 Q HN 0.217 nan 8.270 nan 0.000 0.443 188 D N 1.399 121.792 120.400 -0.011 0.000 2.581 188 D HA 0.269 4.911 4.640 0.003 0.000 0.238 188 D C -0.546 175.759 176.300 0.009 0.000 1.145 188 D CA 0.804 54.803 54.000 -0.001 0.000 0.866 188 D CB 0.302 41.100 40.800 -0.004 0.000 1.151 188 D HN 0.564 nan 8.370 nan 0.000 0.500 189 A N 3.604 126.438 122.820 0.022 0.000 2.608 189 A HA 0.574 4.896 4.320 0.003 0.000 0.292 189 A C -2.832 174.781 177.584 0.049 0.000 1.066 189 A CA -1.340 50.713 52.037 0.028 0.000 0.676 189 A CB 1.054 20.067 19.000 0.022 0.000 1.277 189 A HN 0.232 nan 8.150 nan 0.000 0.413 190 P HA 0.112 nan 4.420 nan 0.000 0.265 190 P C -0.808 176.543 177.300 0.084 0.000 1.187 190 P CA 0.522 63.657 63.100 0.058 0.000 0.766 190 P CB 0.161 31.881 31.700 0.033 0.000 0.820 191 H N 3.409 122.486 119.070 0.012 0.000 2.457 191 H HA 0.252 4.810 4.556 0.004 0.000 0.335 191 H C 1.209 176.550 175.328 0.022 0.000 1.115 191 H CA -0.515 55.542 56.048 0.016 0.000 1.219 191 H CB 1.171 30.940 29.762 0.011 0.000 1.471 191 H HN 0.323 nan 8.280 nan 0.000 0.491 192 R N 2.492 122.747 120.500 -0.408 0.000 2.103 192 R HA -0.155 4.187 4.340 0.003 0.000 0.242 192 R C 1.296 177.585 176.300 -0.019 0.000 1.142 192 R CA 1.787 57.779 56.100 -0.181 0.000 0.960 192 R CB 0.154 30.337 30.300 -0.195 0.000 0.858 192 R HN 0.518 nan 8.270 nan 0.000 0.439 193 K N -0.894 119.567 120.400 0.101 0.000 2.404 193 K HA 0.119 4.441 4.320 0.003 0.000 0.194 193 K C 0.709 177.443 176.600 0.223 0.000 1.023 193 K CA 0.480 56.895 56.287 0.213 0.000 1.094 193 K CB 0.926 33.576 32.500 0.250 0.000 0.841 193 K HN 0.385 nan 8.250 nan 0.000 0.523 194 G N 2.091 111.047 108.800 0.259 0.000 2.143 194 G HA2 -0.258 3.704 3.960 0.003 0.000 0.248 194 G HA3 -0.258 3.704 3.960 0.003 0.000 0.248 194 G C -0.461 174.482 174.900 0.072 0.000 0.991 194 G CA 0.178 45.359 45.100 0.136 0.000 0.689 194 G HN 0.405 nan 8.290 nan 0.000 0.522 195 D N 0.479 120.890 120.400 0.017 0.000 2.336 195 D HA 0.258 4.900 4.640 0.003 0.000 0.249 195 D C 1.506 177.720 176.300 -0.143 0.000 1.213 195 D CA -0.258 53.653 54.000 -0.148 0.000 0.870 195 D CB 0.447 41.027 40.800 -0.367 0.000 1.076 195 D HN 0.349 nan 8.370 nan 0.000 0.483 196 K N 2.757 123.116 120.400 -0.069 0.000 2.504 196 K HA -0.028 4.294 4.320 0.003 0.000 0.195 196 K C 1.499 178.066 176.600 -0.055 0.000 1.036 196 K CA 0.507 56.770 56.287 -0.040 0.000 0.984 196 K CB 0.697 33.185 32.500 -0.019 0.000 0.788 196 K HN 0.330 nan 8.250 nan 0.000 0.488 197 R N -0.085 120.361 120.500 -0.089 0.000 2.167 197 R HA 0.147 4.489 4.340 0.003 0.000 0.201 197 R C 1.953 178.195 176.300 -0.098 0.000 1.024 197 R CA 0.085 56.141 56.100 -0.074 0.000 1.053 197 R CB 0.184 30.448 30.300 -0.060 0.000 0.987 197 R HN -0.012 nan 8.270 nan 0.000 0.493 198 R N 0.636 121.020 120.500 -0.193 0.000 2.285 198 R HA 0.039 4.381 4.340 0.003 0.000 0.213 198 R C 1.819 178.063 176.300 -0.093 0.000 1.068 198 R CA 0.865 56.838 56.100 -0.212 0.000 1.004 198 R CB -0.012 30.024 30.300 -0.440 0.000 0.873 198 R HN 0.146 nan 8.270 nan 0.000 0.467 199 A N 0.986 123.763 122.820 -0.072 0.000 2.119 199 A HA -0.030 4.292 4.320 0.003 0.000 0.217 199 A C 0.701 178.303 177.584 0.029 0.000 1.153 199 A CA 0.635 52.708 52.037 0.059 0.000 0.692 199 A CB 0.034 19.068 19.000 0.055 0.000 0.799 199 A HN 0.011 nan 8.150 nan 0.000 0.458 200 R N -0.418 120.078 120.500 -0.007 0.000 2.528 200 R HA 0.504 4.846 4.340 0.003 0.000 0.271 200 R C 0.275 176.556 176.300 -0.032 0.000 1.056 200 R CA 0.061 56.151 56.100 -0.017 0.000 1.117 200 R CB 0.072 30.358 30.300 -0.024 0.000 1.085 200 R HN 0.205 nan 8.270 nan 0.000 0.530 201 A N 1.595 124.390 122.820 -0.041 0.000 2.558 201 A HA 0.121 4.443 4.320 0.003 0.000 0.262 201 A C 1.362 178.875 177.584 -0.118 0.000 1.049 201 A CA 0.846 52.839 52.037 -0.073 0.000 0.804 201 A CB -0.222 18.740 19.000 -0.062 0.000 0.957 201 A HN 0.838 nan 8.150 nan 0.000 0.520 202 A N 3.071 125.775 122.820 -0.194 0.000 1.969 202 A HA 0.239 4.562 4.320 0.003 0.000 0.218 202 A C 1.930 179.262 177.584 -0.420 0.000 1.169 202 A CA 1.719 53.573 52.037 -0.304 0.000 0.635 202 A CB -0.235 18.503 19.000 -0.436 0.000 0.810 202 A HN 1.800 nan 8.150 nan 0.000 0.445 203 A N -0.899 121.664 122.820 -0.429 0.000 2.460 203 A HA 0.371 4.693 4.320 0.003 0.000 0.258 203 A C 0.635 178.151 177.584 -0.113 0.000 1.300 203 A CA 0.010 51.859 52.037 -0.313 0.000 0.913 203 A CB 0.113 18.926 19.000 -0.311 0.000 1.031 203 A HN 0.280 nan 8.150 nan 0.000 0.512 204 E N -0.063 120.081 120.200 -0.094 0.000 2.810 204 E HA 0.175 4.527 4.350 0.003 0.000 0.214 204 E C -1.147 175.435 176.600 -0.030 0.000 0.980 204 E CA -0.029 56.344 56.400 -0.045 0.000 1.159 204 E CB 0.058 29.732 29.700 -0.044 0.000 1.047 204 E HN 0.660 nan 8.360 nan 0.000 0.484 205 N N 0.162 118.846 118.700 -0.027 0.000 2.405 205 N HA 0.408 5.150 4.740 0.003 0.000 0.274 205 N C -1.060 174.453 175.510 0.005 0.000 1.170 205 N CA -0.562 52.480 53.050 -0.014 0.000 0.848 205 N CB 2.180 40.653 38.487 -0.024 0.000 1.629 205 N HN -0.123 nan 8.380 nan 0.000 0.481 206 I N 2.042 122.617 120.570 0.008 0.000 2.325 206 I HA 0.358 4.530 4.170 0.003 0.000 0.291 206 I C -0.495 175.625 176.117 0.006 0.000 1.019 206 I CA -0.136 61.172 61.300 0.014 0.000 1.302 206 I CB 0.486 38.493 38.000 0.012 0.000 1.401 206 I HN 0.320 nan 8.210 nan 0.000 0.485 207 I N 8.601 129.177 120.570 0.009 0.000 2.448 207 I HA 0.324 4.496 4.170 0.003 0.000 0.281 207 I C -2.426 173.691 176.117 -0.001 0.000 1.027 207 I CA -2.003 59.296 61.300 -0.001 0.000 1.111 207 I CB 1.625 39.623 38.000 -0.004 0.000 1.236 207 I HN 0.223 nan 8.210 nan 0.000 0.452 208 P HA 0.182 nan 4.420 nan 0.000 0.271 208 P C -0.811 176.481 177.300 -0.013 0.000 1.218 208 P CA -0.058 63.038 63.100 -0.007 0.000 0.780 208 P CB 0.680 32.375 31.700 -0.009 0.000 0.901 209 N N -0.526 118.169 118.700 -0.009 0.000 3.020 209 N HA 0.246 4.988 4.740 0.003 0.000 0.248 209 N C -0.998 174.507 175.510 -0.009 0.000 1.480 209 N CA -0.458 52.583 53.050 -0.016 0.000 0.874 209 N CB 1.584 40.060 38.487 -0.019 0.000 1.433 209 N HN 0.370 nan 8.380 nan 0.000 0.530 210 S N -0.541 115.152 115.700 -0.012 0.000 2.632 210 S HA 0.446 4.918 4.470 0.003 0.000 0.267 210 S C 0.010 174.609 174.600 -0.000 0.000 1.276 210 S CA -0.288 57.909 58.200 -0.006 0.000 0.998 210 S CB 1.763 64.958 63.200 -0.008 0.000 0.953 210 S HN 0.479 nan 8.310 nan 0.000 0.547 211 T N -0.416 114.139 114.554 0.002 0.000 2.876 211 T HA 0.586 4.938 4.350 0.003 0.000 0.289 211 T C 1.239 175.940 174.700 0.002 0.000 1.014 211 T CA -0.102 62.002 62.100 0.006 0.000 0.986 211 T CB 0.975 69.849 68.868 0.011 0.000 1.021 211 T HN 0.757 nan 8.240 nan 0.000 0.458 212 G N 2.389 111.190 108.800 0.001 0.000 2.434 212 G HA2 0.006 3.968 3.960 0.003 0.000 0.214 212 G HA3 0.006 3.968 3.960 0.003 0.000 0.214 212 G C 1.846 176.747 174.900 0.001 0.000 1.202 212 G CA 1.123 46.224 45.100 0.001 0.000 0.788 212 G HN 1.069 nan 8.290 nan 0.000 0.539 213 A N 1.586 124.404 122.820 -0.003 0.000 1.916 213 A HA -0.169 4.153 4.320 0.003 0.000 0.224 213 A C 2.850 180.428 177.584 -0.010 0.000 1.366 213 A CA 3.515 55.546 52.037 -0.011 0.000 0.692 213 A CB -1.353 17.632 19.000 -0.025 0.000 0.841 213 A HN 1.368 nan 8.150 nan 0.000 0.480 214 A N -2.093 120.722 122.820 -0.008 0.000 2.001 214 A HA -0.298 4.024 4.320 0.003 0.000 0.224 214 A C 1.939 179.520 177.584 -0.005 0.000 1.203 214 A CA 2.648 54.681 52.037 -0.007 0.000 0.667 214 A CB -0.298 18.700 19.000 -0.004 0.000 0.823 214 A HN 0.526 nan 8.150 nan 0.000 0.473 215 K N -3.067 117.332 120.400 -0.002 0.000 2.562 215 K HA 0.396 4.718 4.320 0.003 0.000 0.218 215 K C 1.728 178.331 176.600 0.004 0.000 1.374 215 K CA 0.696 56.984 56.287 0.001 0.000 0.996 215 K CB -0.361 32.141 32.500 0.002 0.000 1.127 215 K HN 0.373 nan 8.250 nan 0.000 0.603 216 A N 1.602 124.426 122.820 0.007 0.000 2.032 216 A HA -0.181 4.141 4.320 0.003 0.000 0.221 216 A C 2.052 179.640 177.584 0.007 0.000 1.165 216 A CA 1.354 53.399 52.037 0.013 0.000 0.645 216 A CB -0.459 18.554 19.000 0.021 0.000 0.807 216 A HN 0.189 nan 8.150 nan 0.000 0.453 217 I N 0.111 120.679 120.570 -0.003 0.000 2.286 217 I HA -0.122 4.050 4.170 0.003 0.000 0.248 217 I C 2.312 178.422 176.117 -0.011 0.000 1.115 217 I CA 1.425 62.718 61.300 -0.011 0.000 1.392 217 I CB -0.688 37.301 38.000 -0.019 0.000 1.065 217 I HN 0.227 nan 8.210 nan 0.000 0.418 218 G N -0.294 108.502 108.800 -0.006 0.000 2.448 218 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 218 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 218 G C 1.765 176.662 174.900 -0.004 0.000 1.127 218 G CA 0.537 45.633 45.100 -0.006 0.000 0.766 218 G HN 0.372 nan 8.290 nan 0.000 0.552 219 K N -0.301 120.100 120.400 0.001 0.000 2.305 219 K HA 0.144 4.466 4.320 0.003 0.000 0.199 219 K C 2.309 178.909 176.600 0.000 0.000 1.047 219 K CA 0.271 56.561 56.287 0.005 0.000 0.976 219 K CB 0.264 32.773 32.500 0.015 0.000 0.765 219 K HN 0.237 nan 8.250 nan 0.000 0.474 220 V N 1.046 120.956 119.914 -0.006 0.000 2.500 220 V HA 0.013 4.135 4.120 0.003 0.000 0.243 220 V C 1.030 177.105 176.094 -0.032 0.000 1.039 220 V CA 0.932 63.222 62.300 -0.016 0.000 1.053 220 V CB 0.085 31.899 31.823 -0.015 0.000 0.695 220 V HN 0.155 nan 8.190 nan 0.000 0.463 221 I N 0.792 121.343 120.570 -0.031 0.000 2.621 221 I HA 0.245 4.417 4.170 0.003 0.000 0.276 221 I C -1.925 174.176 176.117 -0.026 0.000 1.118 221 I CA -1.535 59.743 61.300 -0.036 0.000 1.159 221 I CB 1.583 39.558 38.000 -0.043 0.000 1.357 221 I HN 0.096 nan 8.210 nan 0.000 0.513 222 P HA -0.239 nan 4.420 nan 0.000 0.216 222 P C 1.412 178.702 177.300 -0.015 0.000 1.153 222 P CA 1.302 64.392 63.100 -0.016 0.000 0.858 222 P CB 0.096 31.786 31.700 -0.016 0.000 0.789 223 E N 0.665 120.853 120.200 -0.019 0.000 2.472 223 E HA -0.139 4.213 4.350 0.003 0.000 0.200 223 E C 1.320 177.913 176.600 -0.012 0.000 1.046 223 E CA 0.912 57.302 56.400 -0.016 0.000 0.871 223 E CB -0.871 28.817 29.700 -0.019 0.000 0.806 223 E HN 0.436 nan 8.360 nan 0.000 0.533 224 I N -1.705 118.857 120.570 -0.013 0.000 3.936 224 I HA 0.320 4.492 4.170 0.003 0.000 0.330 224 I C -0.077 176.036 176.117 -0.008 0.000 1.509 224 I CA -0.847 60.448 61.300 -0.009 0.000 1.126 224 I CB 0.231 38.225 38.000 -0.009 0.000 1.115 224 I HN -0.327 nan 8.210 nan 0.000 0.424 225 D N 2.563 122.958 120.400 -0.008 0.000 2.533 225 D HA 0.220 4.862 4.640 0.003 0.000 0.236 225 D C 1.591 177.889 176.300 -0.003 0.000 1.137 225 D CA 1.960 55.956 54.000 -0.005 0.000 0.867 225 D CB 0.884 41.681 40.800 -0.004 0.000 1.170 225 D HN 0.578 nan 8.370 nan 0.000 0.474 226 G N 3.802 112.600 108.800 -0.002 0.000 2.189 226 G HA2 -0.389 3.573 3.960 0.003 0.000 0.267 226 G HA3 -0.389 3.573 3.960 0.003 0.000 0.267 226 G C 1.153 176.052 174.900 -0.002 0.000 0.975 226 G CA 0.808 45.907 45.100 -0.001 0.000 0.644 226 G HN 0.601 nan 8.290 nan 0.000 0.537 227 K N -0.733 119.666 120.400 -0.002 0.000 2.400 227 K HA 0.382 4.704 4.320 0.003 0.000 0.194 227 K C 0.861 177.460 176.600 -0.001 0.000 1.033 227 K CA 0.340 56.626 56.287 -0.001 0.000 1.021 227 K CB 0.229 32.729 32.500 0.001 0.000 0.808 227 K HN 0.404 nan 8.250 nan 0.000 0.505 228 L N 0.499 121.720 121.223 -0.003 0.000 2.362 228 L HA 0.406 4.748 4.340 0.003 0.000 0.271 228 L C -0.814 176.053 176.870 -0.005 0.000 1.002 228 L CA -0.877 53.960 54.840 -0.005 0.000 0.818 228 L CB 1.817 43.872 42.059 -0.007 0.000 1.298 228 L HN -0.097 nan 8.230 nan 0.000 0.420 229 D N -0.033 120.364 120.400 -0.005 0.000 2.677 229 D HA 0.841 5.483 4.640 0.003 0.000 0.298 229 D C -0.625 175.672 176.300 -0.006 0.000 1.250 229 D CA 0.414 54.411 54.000 -0.005 0.000 0.888 229 D CB 2.602 43.399 40.800 -0.004 0.000 1.397 229 D HN 0.761 nan 8.370 nan 0.000 0.461 230 G N -1.656 107.141 108.800 -0.005 0.000 2.362 230 G HA2 0.547 4.509 3.960 0.003 0.000 0.288 230 G HA3 0.547 4.509 3.960 0.003 0.000 0.288 230 G C -0.723 174.175 174.900 -0.003 0.000 1.305 230 G CA 0.064 45.161 45.100 -0.005 0.000 0.910 230 G HN 0.821 nan 8.290 nan 0.000 0.518 231 G N -1.559 107.241 108.800 -0.001 0.000 2.827 231 G HA2 1.004 4.966 3.960 0.003 0.000 0.296 231 G HA3 1.004 4.966 3.960 0.003 0.000 0.296 231 G C -0.598 174.307 174.900 0.009 0.000 1.362 231 G CA 0.503 45.605 45.100 0.002 0.000 0.809 231 G HN 2.055 nan 8.290 nan 0.000 0.522 232 A N -0.724 122.103 122.820 0.011 0.000 2.330 232 A HA 0.804 5.126 4.320 0.003 0.000 0.329 232 A C -0.904 176.689 177.584 0.015 0.000 1.135 232 A CA -0.559 51.491 52.037 0.021 0.000 0.817 232 A CB 1.732 20.750 19.000 0.029 0.000 1.269 232 A HN 0.353 nan 8.150 nan 0.000 0.469 233 Q N 1.835 121.647 119.800 0.020 0.000 2.363 233 Q HA 0.287 4.629 4.340 0.003 0.000 0.265 233 Q C -0.935 175.083 176.000 0.031 0.000 1.032 233 Q CA -0.426 55.389 55.803 0.019 0.000 0.746 233 Q CB 1.580 30.326 28.738 0.013 0.000 1.237 233 Q HN 0.640 nan 8.270 nan 0.000 0.475 234 R N 1.369 121.891 120.500 0.037 0.000 2.316 234 R HA 0.359 4.701 4.340 0.003 0.000 0.314 234 R C 0.411 176.758 176.300 0.077 0.000 1.069 234 R CA -0.169 55.968 56.100 0.063 0.000 0.959 234 R CB 0.508 30.851 30.300 0.071 0.000 0.987 234 R HN 0.433 nan 8.270 nan 0.000 0.446 235 V N 0.559 120.534 119.914 0.101 0.000 3.046 235 V HA 0.520 4.642 4.120 0.003 0.000 0.316 235 V C -2.411 173.809 176.094 0.210 0.000 1.104 235 V CA -2.734 59.632 62.300 0.110 0.000 1.006 235 V CB 2.322 34.188 31.823 0.072 0.000 1.058 235 V HN 0.434 nan 8.190 nan 0.000 0.440 236 P HA 0.181 nan 4.420 nan 0.000 0.246 236 P C -0.260 177.195 177.300 0.257 0.000 1.675 236 P CA 0.383 63.657 63.100 0.289 0.000 0.908 236 P CB -0.523 31.255 31.700 0.131 0.000 1.890 237 V N -3.407 116.596 119.914 0.149 0.000 2.628 237 V HA 0.769 4.891 4.120 0.003 0.000 0.306 237 V C 1.074 176.952 176.094 -0.360 0.000 1.045 237 V CA -0.740 61.546 62.300 -0.023 0.000 0.905 237 V CB 1.666 33.471 31.823 -0.031 0.000 0.997 237 V HN -0.001 nan 8.190 nan 0.000 0.436 238 A N 2.641 125.228 122.820 -0.388 0.000 2.067 238 A HA 0.423 4.745 4.320 0.003 0.000 0.217 238 A C 1.129 178.449 177.584 -0.439 0.000 1.156 238 A CA 1.359 52.989 52.037 -0.677 0.000 0.683 238 A CB -0.144 18.669 19.000 -0.311 0.000 0.808 238 A HN 1.176 nan 8.150 nan 0.000 0.455 239 T N -2.592 111.804 114.554 -0.263 0.000 2.775 239 T HA 0.525 4.877 4.350 0.003 0.000 0.320 239 T C -0.781 173.834 174.700 -0.141 0.000 1.597 239 T CA 0.670 62.658 62.100 -0.187 0.000 1.022 239 T CB 1.166 69.956 68.868 -0.129 0.000 1.485 239 T HN 1.907 nan 8.240 nan 0.000 0.494 240 G N 1.897 110.613 108.800 -0.140 0.000 3.338 240 G HA2 0.265 4.227 3.960 0.003 0.000 0.686 240 G HA3 0.265 4.227 3.960 0.003 0.000 0.686 240 G C -0.615 174.207 174.900 -0.130 0.000 1.053 240 G CA -0.113 44.919 45.100 -0.113 0.000 0.852 240 G HN 0.955 nan 8.290 nan 0.000 0.545 241 S N 0.085 115.648 115.700 -0.228 0.000 2.685 241 S HA 0.879 5.351 4.470 0.003 0.000 0.282 241 S C -0.982 173.574 174.600 -0.073 0.000 1.159 241 S CA -0.698 57.321 58.200 -0.302 0.000 0.833 241 S CB 2.167 64.882 63.200 -0.809 0.000 1.151 241 S HN 1.854 nan 8.310 nan 0.000 0.485 242 L N 1.263 122.482 121.223 -0.006 0.000 2.505 242 L HA 0.604 4.946 4.340 0.003 0.000 0.266 242 L C -1.181 175.706 176.870 0.028 0.000 0.954 242 L CA 0.170 54.951 54.840 -0.097 0.000 0.852 242 L CB 1.945 43.643 42.059 -0.601 0.000 1.282 242 L HN 0.653 nan 8.230 nan 0.000 0.403 243 T N 3.979 118.569 114.554 0.060 0.000 2.733 243 T HA 0.423 4.775 4.350 0.003 0.000 0.294 243 T C -0.536 174.113 174.700 -0.085 0.000 0.956 243 T CA -0.315 61.791 62.100 0.008 0.000 0.987 243 T CB 0.593 69.446 68.868 -0.026 0.000 0.920 243 T HN 0.557 nan 8.240 nan 0.000 0.470 244 E N 2.324 122.477 120.200 -0.079 0.000 2.175 244 E HA 0.495 4.847 4.350 0.003 0.000 0.278 244 E C -1.034 175.538 176.600 -0.046 0.000 0.969 244 E CA -0.863 55.485 56.400 -0.087 0.000 0.796 244 E CB 1.861 31.506 29.700 -0.091 0.000 1.104 244 E HN 0.235 nan 8.360 nan 0.000 0.395 245 L N 2.315 123.519 121.223 -0.033 0.000 2.406 245 L HA 0.365 4.707 4.340 0.003 0.000 0.272 245 L C -1.130 175.735 176.870 -0.008 0.000 0.980 245 L CA -0.136 54.697 54.840 -0.011 0.000 0.831 245 L CB 2.150 44.214 42.059 0.009 0.000 1.253 245 L HN 0.353 nan 8.230 nan 0.000 0.406 246 T N 5.064 119.612 114.554 -0.011 0.000 2.791 246 T HA 0.697 5.049 4.350 0.003 0.000 0.288 246 T C -0.612 174.082 174.700 -0.009 0.000 0.999 246 T CA -0.432 61.660 62.100 -0.013 0.000 0.952 246 T CB 1.143 70.000 68.868 -0.017 0.000 0.938 246 T HN 0.564 nan 8.240 nan 0.000 0.444 247 V N 0.773 120.681 119.914 -0.010 0.000 2.962 247 V HA 0.863 4.985 4.120 0.003 0.000 0.313 247 V C -0.653 175.432 176.094 -0.014 0.000 1.099 247 V CA -1.036 61.259 62.300 -0.007 0.000 0.971 247 V CB 1.958 33.782 31.823 0.001 0.000 1.028 247 V HN 0.526 nan 8.190 nan 0.000 0.430 248 V N 4.416 124.325 119.914 -0.008 0.000 2.394 248 V HA 0.522 4.644 4.120 0.003 0.000 0.282 248 V C 0.078 176.173 176.094 0.002 0.000 1.031 248 V CA -0.258 62.037 62.300 -0.008 0.000 0.881 248 V CB 1.057 32.877 31.823 -0.004 0.000 0.982 248 V HN 0.793 nan 8.190 nan 0.000 0.451 249 L N 3.135 124.357 121.223 -0.002 0.000 2.331 249 L HA 0.528 4.870 4.340 0.003 0.000 0.268 249 L C 1.233 178.124 176.870 0.036 0.000 1.015 249 L CA -0.515 54.340 54.840 0.026 0.000 0.807 249 L CB 1.424 43.490 42.059 0.011 0.000 1.293 249 L HN 0.529 nan 8.230 nan 0.000 0.451 250 E N -0.041 120.198 120.200 0.064 0.000 2.076 250 E HA -0.007 4.345 4.350 0.003 0.000 0.190 250 E C -0.072 176.564 176.600 0.060 0.000 0.979 250 E CA 0.745 57.177 56.400 0.054 0.000 0.807 250 E CB 0.305 30.036 29.700 0.051 0.000 0.761 250 E HN 0.341 nan 8.360 nan 0.000 0.454 251 K N 1.545 122.005 120.400 0.100 0.000 2.368 251 K HA 0.091 4.413 4.320 0.003 0.000 0.282 251 K C -0.067 176.564 176.600 0.052 0.000 1.035 251 K CA 0.045 56.391 56.287 0.097 0.000 0.973 251 K CB 1.018 33.631 32.500 0.188 0.000 0.957 251 K HN -0.055 nan 8.250 nan 0.000 0.474 252 Q N 0.676 120.496 119.800 0.033 0.000 2.293 252 Q HA 0.132 4.474 4.340 0.003 0.000 0.216 252 Q C -0.946 175.063 176.000 0.014 0.000 1.003 252 Q CA -0.051 55.758 55.803 0.010 0.000 0.995 252 Q CB 0.878 29.619 28.738 0.005 0.000 1.172 252 Q HN 0.547 nan 8.270 nan 0.000 0.518 253 D N -1.426 118.975 120.400 0.001 0.000 2.772 253 D HA -0.145 4.497 4.640 0.003 0.000 0.233 253 D C -1.206 175.098 176.300 0.006 0.000 1.143 253 D CA 0.391 54.394 54.000 0.006 0.000 0.700 253 D CB -1.357 39.454 40.800 0.017 0.000 1.076 253 D HN 0.085 nan 8.370 nan 0.000 0.430 254 V N 0.288 120.183 119.914 -0.032 0.000 2.649 254 V HA 0.535 4.657 4.120 0.003 0.000 0.292 254 V C 1.152 177.205 176.094 -0.069 0.000 1.055 254 V CA 0.353 62.604 62.300 -0.082 0.000 1.023 254 V CB 1.722 33.389 31.823 -0.261 0.000 0.992 254 V HN 0.389 nan 8.190 nan 0.000 0.480 255 T N 1.063 115.591 114.554 -0.042 0.000 2.932 255 T HA 0.456 4.808 4.350 0.003 0.000 0.289 255 T C 0.961 175.652 174.700 -0.015 0.000 1.039 255 T CA -0.586 61.504 62.100 -0.017 0.000 1.024 255 T CB 1.660 70.537 68.868 0.016 0.000 1.090 255 T HN 0.131 nan 8.240 nan 0.000 0.496 256 V N 1.156 121.073 119.914 0.004 0.000 2.278 256 V HA -0.167 3.955 4.120 0.003 0.000 0.251 256 V C 2.830 178.965 176.094 0.069 0.000 1.062 256 V CA 2.550 64.870 62.300 0.033 0.000 1.038 256 V CB -0.985 30.859 31.823 0.035 0.000 0.646 256 V HN 1.039 nan 8.190 nan 0.000 0.447 257 E N -0.046 120.192 120.200 0.062 0.000 2.077 257 E HA -0.221 4.131 4.350 0.003 0.000 0.193 257 E C 2.254 178.909 176.600 0.090 0.000 0.989 257 E CA 1.503 57.950 56.400 0.077 0.000 0.800 257 E CB -0.230 29.504 29.700 0.057 0.000 0.746 257 E HN 0.704 nan 8.360 nan 0.000 0.452 258 Q N -0.609 119.247 119.800 0.094 0.000 2.079 258 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 258 Q C 2.272 178.410 176.000 0.230 0.000 0.974 258 Q CA 1.546 57.444 55.803 0.159 0.000 0.840 258 Q CB 0.019 28.886 28.738 0.215 0.000 0.898 258 Q HN 0.192 nan 8.270 nan 0.000 0.430 259 V N 1.805 121.804 119.914 0.141 0.000 2.261 259 V HA -0.272 3.850 4.120 0.003 0.000 0.246 259 V C 1.808 177.979 176.094 0.128 0.000 1.047 259 V CA 1.845 64.225 62.300 0.134 0.000 1.015 259 V CB -0.661 31.173 31.823 0.019 0.000 0.642 259 V HN 0.382 nan 8.190 nan 0.000 0.446 260 N N 0.038 118.845 118.700 0.177 0.000 2.043 260 N HA -0.176 4.566 4.740 0.003 0.000 0.193 260 N C 1.904 177.476 175.510 0.103 0.000 1.037 260 N CA 1.426 54.634 53.050 0.264 0.000 0.851 260 N CB -0.434 38.271 38.487 0.363 0.000 1.027 260 N HN 0.464 nan 8.380 nan 0.000 0.422 261 E N 0.861 121.093 120.200 0.053 0.000 2.118 261 E HA -0.113 4.239 4.350 0.003 0.000 0.195 261 E C 1.828 178.381 176.600 -0.078 0.000 0.992 261 E CA 0.906 57.278 56.400 -0.047 0.000 0.804 261 E CB -0.166 29.528 29.700 -0.011 0.000 0.741 261 E HN 0.330 nan 8.360 nan 0.000 0.458 262 A N 1.055 123.871 122.820 -0.007 0.000 1.908 262 A HA -0.201 4.121 4.320 0.003 0.000 0.218 262 A C 2.162 179.697 177.584 -0.081 0.000 1.181 262 A CA 1.613 53.635 52.037 -0.026 0.000 0.627 262 A CB -0.352 18.692 19.000 0.073 0.000 0.818 262 A HN 0.151 nan 8.150 nan 0.000 0.445 263 M N -0.437 119.062 119.600 -0.167 0.000 2.099 263 M HA -0.108 4.374 4.480 0.003 0.000 0.262 263 M C 2.123 178.252 176.300 -0.285 0.000 1.067 263 M CA 2.038 57.173 55.300 -0.276 0.000 1.124 263 M CB -1.237 30.831 32.600 -0.887 0.000 1.353 263 M HN 0.573 nan 8.290 nan 0.000 0.410 264 K N 0.693 120.843 120.400 -0.417 0.000 2.057 264 K HA -0.147 4.175 4.320 0.003 0.000 0.207 264 K C 1.560 177.958 176.600 -0.337 0.000 1.049 264 K CA 1.711 57.592 56.287 -0.675 0.000 0.931 264 K CB -0.136 31.720 32.500 -1.073 0.000 0.714 264 K HN 0.417 nan 8.250 nan 0.000 0.440 265 N N -0.294 118.270 118.700 -0.227 0.000 2.348 265 N HA -0.139 4.603 4.740 0.003 0.000 0.185 265 N C 1.149 176.617 175.510 -0.069 0.000 1.019 265 N CA 0.706 53.678 53.050 -0.130 0.000 0.880 265 N CB 0.009 38.434 38.487 -0.102 0.000 0.965 265 N HN 0.253 nan 8.380 nan 0.000 0.437 266 A N 0.590 123.389 122.820 -0.036 0.000 2.308 266 A HA 0.115 4.437 4.320 0.003 0.000 0.217 266 A C 0.822 178.490 177.584 0.140 0.000 1.216 266 A CA -0.381 51.700 52.037 0.074 0.000 0.864 266 A CB 0.041 19.140 19.000 0.166 0.000 0.902 266 A HN 0.250 nan 8.150 nan 0.000 0.499 267 S N 1.522 117.219 115.700 -0.005 0.000 2.564 267 S HA 0.394 4.866 4.470 0.003 0.000 0.278 267 S C 0.024 174.673 174.600 0.082 0.000 1.333 267 S CA 0.001 58.188 58.200 -0.023 0.000 1.048 267 S CB 0.399 63.486 63.200 -0.188 0.000 0.900 267 S HN 0.718 nan 8.310 nan 0.000 0.505 268 N N 0.809 119.611 118.700 0.171 0.000 3.574 268 N HA 0.193 4.935 4.740 0.003 0.000 0.340 268 N C 0.478 176.169 175.510 0.302 0.000 1.650 268 N CA -0.633 52.538 53.050 0.201 0.000 0.762 268 N CB 0.308 38.910 38.487 0.192 0.000 2.206 268 N HN 0.657 nan 8.380 nan 0.000 0.621 269 E N 0.614 120.981 120.200 0.278 0.000 2.274 269 E HA -0.019 4.333 4.350 0.003 0.000 0.194 269 E C 0.668 177.497 176.600 0.382 0.000 0.996 269 E CA 1.230 57.806 56.400 0.294 0.000 0.840 269 E CB -0.126 29.659 29.700 0.141 0.000 0.772 269 E HN 0.479 nan 8.360 nan 0.000 0.491 270 S N -0.348 115.579 115.700 0.378 0.000 2.478 270 S HA 0.114 4.586 4.470 0.003 0.000 0.222 270 S C -0.162 174.718 174.600 0.466 0.000 1.008 270 S CA -0.124 58.304 58.200 0.380 0.000 0.928 270 S CB 0.002 63.396 63.200 0.324 0.000 0.781 270 S HN 0.289 nan 8.310 nan 0.000 0.518 271 F N 2.174 122.254 119.950 0.217 0.000 2.577 271 F HA 0.652 5.182 4.527 0.004 0.000 0.344 271 F C 0.196 175.938 175.800 -0.097 0.000 1.145 271 F CA -1.680 56.370 58.000 0.084 0.000 0.996 271 F CB 0.453 39.496 39.000 0.071 0.000 1.248 271 F HN -0.011 nan 8.300 nan 0.000 0.447 272 G N 3.775 112.280 108.800 -0.492 0.000 2.477 272 G HA2 0.390 4.352 3.960 0.003 0.000 0.304 272 G HA3 0.390 4.352 3.960 0.003 0.000 0.304 272 G C -2.271 172.322 174.900 -0.513 0.000 1.175 272 G CA -0.468 44.032 45.100 -0.999 0.000 0.907 272 G HN 0.618 nan 8.290 nan 0.000 0.509 273 Y N -0.405 119.631 120.300 -0.439 0.000 2.442 273 Y HA 0.634 5.186 4.550 0.004 0.000 0.344 273 Y C -0.288 175.560 175.900 -0.086 0.000 0.976 273 Y CA -0.670 57.300 58.100 -0.216 0.000 1.040 273 Y CB 2.579 40.913 38.460 -0.211 0.000 1.228 273 Y HN 0.749 nan 8.280 nan 0.000 0.451 274 T N 3.977 118.205 114.554 -0.544 0.000 2.894 274 T HA 0.363 4.715 4.350 0.003 0.000 0.309 274 T C -0.664 173.785 174.700 -0.417 0.000 1.208 274 T CA -0.490 61.420 62.100 -0.315 0.000 1.016 274 T CB 1.585 70.377 68.868 -0.126 0.000 1.192 274 T HN 0.850 nan 8.240 nan 0.000 0.491 275 E N 1.196 121.292 120.200 -0.173 0.000 2.660 275 E HA 0.191 4.543 4.350 0.003 0.000 0.216 275 E C -0.923 175.652 176.600 -0.043 0.000 0.986 275 E CA -0.391 55.950 56.400 -0.098 0.000 1.037 275 E CB 0.627 30.331 29.700 0.006 0.000 1.041 275 E HN 0.464 nan 8.360 nan 0.000 0.480 276 D N 1.772 122.144 120.400 -0.046 0.000 2.255 276 D HA 0.068 4.710 4.640 0.003 0.000 0.249 276 D C -0.028 176.255 176.300 -0.029 0.000 1.078 276 D CA -0.050 53.931 54.000 -0.032 0.000 0.896 276 D CB 0.999 41.776 40.800 -0.038 0.000 1.194 276 D HN -0.010 nan 8.370 nan 0.000 0.429 277 E N 1.809 121.997 120.200 -0.020 0.000 2.467 277 E HA 0.105 4.457 4.350 0.003 0.000 0.321 277 E C 0.395 176.975 176.600 -0.033 0.000 1.388 277 E CA -0.157 56.241 56.400 -0.004 0.000 1.508 277 E CB -0.378 29.323 29.700 0.002 0.000 1.250 277 E HN 0.442 nan 8.360 nan 0.000 0.500 278 I N -1.648 118.872 120.570 -0.083 0.000 3.079 278 I HA 0.318 4.490 4.170 0.003 0.000 0.295 278 I C 0.396 176.333 176.117 -0.300 0.000 1.094 278 I CA -0.938 60.225 61.300 -0.227 0.000 1.295 278 I CB 0.647 38.424 38.000 -0.372 0.000 1.443 278 I HN -0.104 nan 8.210 nan 0.000 0.607 279 V N 0.195 119.857 119.914 -0.420 0.000 3.126 279 V HA 0.457 4.579 4.120 0.003 0.000 0.314 279 V C 1.118 176.804 176.094 -0.681 0.000 1.138 279 V CA -0.017 62.021 62.300 -0.437 0.000 1.034 279 V CB 0.933 32.669 31.823 -0.146 0.000 1.075 279 V HN 1.040 nan 8.190 nan 0.000 0.442 280 S N 1.178 116.592 115.700 -0.477 0.000 2.368 280 S HA -0.271 4.201 4.470 0.003 0.000 0.226 280 S C 1.995 176.439 174.600 -0.260 0.000 1.044 280 S CA 2.338 60.345 58.200 -0.320 0.000 1.062 280 S CB -1.468 61.744 63.200 0.020 0.000 0.931 280 S HN 1.964 nan 8.310 nan 0.000 0.440 281 S N 2.223 117.816 115.700 -0.177 0.000 2.440 281 S HA -0.195 4.277 4.470 0.003 0.000 0.240 281 S C 1.313 175.819 174.600 -0.156 0.000 1.014 281 S CA 1.380 59.499 58.200 -0.135 0.000 0.980 281 S CB -0.829 62.314 63.200 -0.095 0.000 0.775 281 S HN 0.538 nan 8.310 nan 0.000 0.499 282 D N 1.412 121.673 120.400 -0.231 0.000 2.264 282 D HA -0.019 4.623 4.640 0.003 0.000 0.208 282 D C 1.906 178.092 176.300 -0.189 0.000 0.966 282 D CA 1.297 55.168 54.000 -0.215 0.000 0.864 282 D CB -0.033 40.601 40.800 -0.276 0.000 0.933 282 D HN 0.635 nan 8.370 nan 0.000 0.499 283 V N -1.958 117.829 119.914 -0.211 0.000 3.621 283 V HA 0.151 4.273 4.120 0.003 0.000 0.285 283 V C 0.766 176.834 176.094 -0.043 0.000 1.346 283 V CA -0.331 61.908 62.300 -0.102 0.000 1.104 283 V CB -0.125 31.656 31.823 -0.069 0.000 0.913 283 V HN -0.239 nan 8.190 nan 0.000 0.432 284 V N 3.096 122.969 119.914 -0.067 0.000 2.509 284 V HA 0.476 4.598 4.120 0.003 0.000 0.297 284 V C 1.740 177.819 176.094 -0.026 0.000 1.014 284 V CA 1.504 63.777 62.300 -0.045 0.000 1.127 284 V CB -0.396 31.393 31.823 -0.056 0.000 0.925 284 V HN 0.973 nan 8.190 nan 0.000 0.480 285 G N 3.961 112.756 108.800 -0.008 0.000 2.176 285 G HA2 -0.270 3.692 3.960 0.003 0.000 0.253 285 G HA3 -0.270 3.692 3.960 0.003 0.000 0.253 285 G C 0.170 175.068 174.900 -0.004 0.000 0.979 285 G CA 0.270 45.367 45.100 -0.006 0.000 0.641 285 G HN 0.944 nan 8.290 nan 0.000 0.530 286 M N 0.344 119.954 119.600 0.015 0.000 2.228 286 M HA 0.655 5.137 4.480 0.003 0.000 0.326 286 M C 1.278 177.588 176.300 0.016 0.000 1.122 286 M CA 0.905 56.215 55.300 0.016 0.000 1.161 286 M CB 1.073 33.725 32.600 0.087 0.000 1.437 286 M HN 0.414 nan 8.290 nan 0.000 0.465 287 T N -2.028 112.481 114.554 -0.075 0.000 3.044 287 T HA 0.295 4.647 4.350 0.003 0.000 0.260 287 T C -0.103 174.565 174.700 -0.054 0.000 1.019 287 T CA -0.382 61.672 62.100 -0.077 0.000 0.921 287 T CB -0.594 68.197 68.868 -0.128 0.000 1.053 287 T HN 0.660 nan 8.240 nan 0.000 0.533 288 Y N 1.375 121.733 120.300 0.098 0.000 2.497 288 Y HA 0.437 4.990 4.550 0.004 0.000 0.334 288 Y C 1.968 177.971 175.900 0.172 0.000 1.199 288 Y CA -0.338 57.849 58.100 0.144 0.000 1.425 288 Y CB 0.668 39.233 38.460 0.175 0.000 1.291 288 Y HN 0.195 nan 8.280 nan 0.000 0.562 289 G N 0.897 109.907 108.800 0.350 0.000 2.534 289 G HA2 0.003 3.965 3.960 0.003 0.000 0.217 289 G HA3 0.003 3.965 3.960 0.003 0.000 0.217 289 G C 0.148 175.228 174.900 0.301 0.000 1.128 289 G CA 0.758 46.021 45.100 0.272 0.000 0.784 289 G HN 0.460 nan 8.290 nan 0.000 0.542 290 S N -1.522 114.407 115.700 0.382 0.000 2.542 290 S HA 0.482 4.954 4.470 0.003 0.000 0.276 290 S C -2.248 172.604 174.600 0.420 0.000 1.148 290 S CA -0.661 57.772 58.200 0.388 0.000 0.886 290 S CB 1.418 64.815 63.200 0.328 0.000 1.109 290 S HN 0.308 nan 8.310 nan 0.000 0.458 291 L N 4.858 126.306 121.223 0.375 0.000 2.388 291 L HA 0.631 4.973 4.340 0.003 0.000 0.267 291 L C -1.044 175.968 176.870 0.236 0.000 0.995 291 L CA -0.420 54.552 54.840 0.220 0.000 0.864 291 L CB 0.787 42.978 42.059 0.220 0.000 1.216 291 L HN 0.710 nan 8.230 nan 0.000 0.430 292 F N 4.218 124.148 119.950 -0.034 0.000 2.541 292 F HA 0.218 4.748 4.527 0.006 0.000 0.378 292 F C 0.480 176.196 175.800 -0.140 0.000 1.068 292 F CA 0.185 58.160 58.000 -0.040 0.000 1.199 292 F CB 0.405 39.343 39.000 -0.103 0.000 1.091 292 F HN 0.559 nan 8.300 nan 0.000 0.555 293 D N 5.608 125.642 120.400 -0.611 0.000 2.428 293 D HA 0.284 4.926 4.640 0.003 0.000 0.221 293 D C 0.681 176.550 176.300 -0.718 0.000 1.123 293 D CA 0.046 53.775 54.000 -0.452 0.000 0.869 293 D CB 1.405 42.126 40.800 -0.131 0.000 1.032 293 D HN 0.681 nan 8.370 nan 0.000 0.506 294 A N 2.801 125.313 122.820 -0.513 0.000 2.067 294 A HA -0.128 4.195 4.320 0.003 0.000 0.219 294 A C 2.003 179.505 177.584 -0.137 0.000 1.158 294 A CA 1.732 53.633 52.037 -0.226 0.000 0.661 294 A CB -0.635 18.352 19.000 -0.020 0.000 0.801 294 A HN 0.629 nan 8.150 nan 0.000 0.452 295 T N -2.727 111.746 114.554 -0.135 0.000 3.007 295 T HA -0.112 4.240 4.350 0.003 0.000 0.270 295 T C 1.459 176.111 174.700 -0.079 0.000 1.107 295 T CA 1.489 63.549 62.100 -0.066 0.000 1.118 295 T CB -0.274 68.574 68.868 -0.033 0.000 0.889 295 T HN 0.596 nan 8.240 nan 0.000 0.506 296 Q N 0.792 120.501 119.800 -0.152 0.000 2.319 296 Q HA 0.159 4.501 4.340 0.003 0.000 0.202 296 Q C -0.135 175.784 176.000 -0.136 0.000 0.896 296 Q CA -0.077 55.633 55.803 -0.155 0.000 0.942 296 Q CB 0.485 29.090 28.738 -0.222 0.000 1.083 296 Q HN 0.430 nan 8.270 nan 0.000 0.510 297 T N 1.703 116.195 114.554 -0.103 0.000 2.870 297 T HA 0.283 4.635 4.350 0.003 0.000 0.300 297 T C -0.079 174.615 174.700 -0.011 0.000 0.989 297 T CA 0.236 62.325 62.100 -0.019 0.000 1.139 297 T CB 0.593 69.516 68.868 0.092 0.000 0.920 297 T HN 0.104 nan 8.240 nan 0.000 0.537 298 R N 1.702 122.195 120.500 -0.012 0.000 2.686 298 R HA 0.677 5.019 4.340 0.003 0.000 0.283 298 R C -1.531 174.757 176.300 -0.020 0.000 0.978 298 R CA -0.804 55.286 56.100 -0.017 0.000 0.897 298 R CB 2.227 32.511 30.300 -0.025 0.000 1.192 298 R HN 0.372 nan 8.270 nan 0.000 0.457 299 V N 3.390 123.291 119.914 -0.022 0.000 2.531 299 V HA 0.419 4.541 4.120 0.003 0.000 0.301 299 V C -0.811 175.268 176.094 -0.026 0.000 1.034 299 V CA -0.787 61.493 62.300 -0.033 0.000 0.865 299 V CB 1.771 33.569 31.823 -0.042 0.000 0.995 299 V HN 0.687 nan 8.190 nan 0.000 0.424 300 M N 5.124 124.708 119.600 -0.027 0.000 2.114 300 M HA 0.635 5.117 4.480 0.003 0.000 0.332 300 M C -0.656 175.632 176.300 -0.020 0.000 1.014 300 M CA 0.005 55.293 55.300 -0.020 0.000 0.956 300 M CB 1.495 34.084 32.600 -0.019 0.000 1.551 300 M HN 0.504 nan 8.290 nan 0.000 0.427 301 S N 4.388 120.078 115.700 -0.016 0.000 2.596 301 S HA 0.767 5.239 4.470 0.003 0.000 0.318 301 S C -0.990 173.604 174.600 -0.010 0.000 1.097 301 S CA -0.827 57.365 58.200 -0.014 0.000 1.080 301 S CB 1.192 64.385 63.200 -0.013 0.000 0.991 301 S HN 0.570 nan 8.310 nan 0.000 0.471 302 V N 3.233 123.142 119.914 -0.009 0.000 2.376 302 V HA 0.693 4.815 4.120 0.003 0.000 0.287 302 V C 1.157 177.248 176.094 -0.005 0.000 1.015 302 V CA 0.094 62.390 62.300 -0.007 0.000 0.834 302 V CB 0.430 32.249 31.823 -0.006 0.000 1.001 302 V HN 1.173 nan 8.190 nan 0.000 0.428 303 G N 5.298 114.095 108.800 -0.004 0.000 2.685 303 G HA2 -0.391 3.571 3.960 0.003 0.000 0.329 303 G HA3 -0.391 3.571 3.960 0.003 0.000 0.329 303 G C 0.547 175.445 174.900 -0.003 0.000 1.271 303 G CA 1.219 46.318 45.100 -0.003 0.000 1.003 303 G HN 0.738 nan 8.290 nan 0.000 0.549 304 D N 1.257 121.656 120.400 -0.002 0.000 2.264 304 D HA 0.134 4.776 4.640 0.003 0.000 0.208 304 D C 1.535 177.833 176.300 -0.003 0.000 0.966 304 D CA 1.050 55.049 54.000 -0.001 0.000 0.864 304 D CB 0.034 40.835 40.800 0.000 0.000 0.933 304 D HN 0.500 nan 8.370 nan 0.000 0.499 305 R N 0.477 120.974 120.500 -0.005 0.000 2.514 305 R HA 0.524 4.866 4.340 0.003 0.000 0.301 305 R C -0.450 175.843 176.300 -0.012 0.000 0.962 305 R CA -0.603 55.493 56.100 -0.007 0.000 0.882 305 R CB 1.728 32.024 30.300 -0.006 0.000 1.143 305 R HN 0.014 nan 8.270 nan 0.000 0.452 306 Q N 2.233 122.023 119.800 -0.016 0.000 2.340 306 Q HA 0.445 4.787 4.340 0.003 0.000 0.268 306 Q C -1.081 174.903 176.000 -0.028 0.000 1.031 306 Q CA -0.684 55.104 55.803 -0.025 0.000 0.804 306 Q CB 2.708 31.425 28.738 -0.036 0.000 1.286 306 Q HN 0.342 nan 8.270 nan 0.000 0.448 307 L N 2.595 123.801 121.223 -0.029 0.000 2.322 307 L HA 0.612 4.954 4.340 0.003 0.000 0.281 307 L C -0.932 175.914 176.870 -0.039 0.000 1.014 307 L CA -0.955 53.867 54.840 -0.030 0.000 0.815 307 L CB 1.854 43.900 42.059 -0.022 0.000 1.247 307 L HN 0.349 nan 8.230 nan 0.000 0.421 308 V N 4.047 123.935 119.914 -0.044 0.000 2.495 308 V HA 0.428 4.550 4.120 0.003 0.000 0.298 308 V C -0.237 175.840 176.094 -0.028 0.000 1.031 308 V CA -0.767 61.503 62.300 -0.050 0.000 0.871 308 V CB 1.976 33.745 31.823 -0.091 0.000 0.988 308 V HN 0.596 nan 8.190 nan 0.000 0.432 309 K N 3.778 124.165 120.400 -0.021 0.000 2.345 309 K HA 0.811 5.133 4.320 0.003 0.000 0.255 309 K C -1.165 175.434 176.600 -0.003 0.000 0.934 309 K CA -0.431 55.846 56.287 -0.017 0.000 0.801 309 K CB 2.103 34.584 32.500 -0.031 0.000 1.137 309 K HN 0.634 nan 8.250 nan 0.000 0.424 310 V N -0.738 119.181 119.914 0.009 0.000 3.141 310 V HA 0.980 5.102 4.120 0.003 0.000 0.312 310 V C -1.261 174.783 176.094 -0.084 0.000 1.157 310 V CA -1.028 61.282 62.300 0.017 0.000 1.041 310 V CB 1.652 33.638 31.823 0.271 0.000 1.071 310 V HN 0.846 nan 8.190 nan 0.000 0.441 311 A N 0.864 123.541 122.820 -0.240 0.000 2.488 311 A HA 1.022 5.344 4.320 0.003 0.000 0.298 311 A C -0.474 176.895 177.584 -0.358 0.000 1.044 311 A CA -0.184 51.672 52.037 -0.302 0.000 0.693 311 A CB 1.633 20.395 19.000 -0.397 0.000 1.272 311 A HN 2.493 nan 8.150 nan 0.000 0.402 312 A N 1.200 123.896 122.820 -0.206 0.000 2.359 312 A HA 0.696 5.018 4.320 0.003 0.000 0.303 312 A C -1.040 176.541 177.584 -0.005 0.000 1.066 312 A CA -0.471 51.541 52.037 -0.040 0.000 0.730 312 A CB 0.428 19.543 19.000 0.193 0.000 1.211 312 A HN 0.843 nan 8.150 nan 0.000 0.439 313 W N 0.911 122.298 121.300 0.145 0.000 2.129 313 W HA 0.545 5.203 4.660 -0.004 0.000 0.349 313 W C -0.128 176.616 176.519 0.375 0.000 1.279 313 W CA 0.685 58.151 57.345 0.202 0.000 1.306 313 W CB 0.627 30.138 29.460 0.085 0.000 1.140 313 W HN 0.707 nan 8.180 nan 0.000 0.613 314 Y N -0.798 119.722 120.300 0.367 0.000 2.409 314 Y HA 0.215 4.767 4.550 0.002 0.000 0.321 314 Y C -1.260 174.761 175.900 0.202 0.000 1.209 314 Y CA -2.337 55.915 58.100 0.253 0.000 1.086 314 Y CB 0.084 38.666 38.460 0.203 0.000 1.320 314 Y HN 0.330 nan 8.280 nan 0.000 0.440 315 D N 3.361 123.850 120.400 0.149 0.000 2.359 315 D HA 0.062 4.704 4.640 0.003 0.000 0.250 315 D C 0.753 177.100 176.300 0.079 0.000 1.264 315 D CA 0.452 54.472 54.000 0.032 0.000 0.911 315 D CB 0.343 41.177 40.800 0.055 0.000 1.056 315 D HN 0.825 nan 8.370 nan 0.000 0.499 316 N N 3.015 121.672 118.700 -0.071 0.000 2.258 316 N HA -0.228 4.514 4.740 0.003 0.000 0.187 316 N C 1.008 176.595 175.510 0.128 0.000 1.012 316 N CA 1.222 54.318 53.050 0.076 0.000 0.870 316 N CB 0.034 38.488 38.487 -0.054 0.000 0.977 316 N HN 0.511 nan 8.380 nan 0.000 0.434 317 E N -0.405 119.838 120.200 0.070 0.000 2.022 317 E HA -0.054 4.298 4.350 0.003 0.000 0.190 317 E C 1.730 178.411 176.600 0.134 0.000 0.973 317 E CA 1.040 57.492 56.400 0.087 0.000 0.816 317 E CB -0.136 29.580 29.700 0.026 0.000 0.781 317 E HN 0.253 nan 8.360 nan 0.000 0.456 318 M N 0.893 120.551 119.600 0.098 0.000 2.193 318 M HA -0.019 4.463 4.480 0.003 0.000 0.265 318 M C 2.140 178.506 176.300 0.111 0.000 1.071 318 M CA 1.367 56.718 55.300 0.086 0.000 1.140 318 M CB -0.007 32.621 32.600 0.047 0.000 1.369 318 M HN -0.107 nan 8.290 nan 0.000 0.423 319 S N -0.450 115.348 115.700 0.163 0.000 2.359 319 S HA -0.220 4.252 4.470 0.003 0.000 0.223 319 S C 1.835 176.559 174.600 0.207 0.000 1.039 319 S CA 1.806 60.131 58.200 0.208 0.000 1.042 319 S CB -0.858 62.529 63.200 0.313 0.000 0.915 319 S HN 0.655 nan 8.310 nan 0.000 0.439 320 Y N 2.382 122.768 120.300 0.144 0.000 2.145 320 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 320 Y C 2.649 178.592 175.900 0.072 0.000 1.145 320 Y CA 1.845 60.014 58.100 0.114 0.000 1.148 320 Y CB -0.947 37.587 38.460 0.123 0.000 0.981 320 Y HN 0.175 nan 8.280 nan 0.000 0.507 321 T N 0.604 115.230 114.554 0.120 0.000 2.720 321 T HA -0.249 4.103 4.350 0.003 0.000 0.268 321 T C 2.089 176.742 174.700 -0.078 0.000 1.037 321 T CA 1.551 63.660 62.100 0.016 0.000 1.144 321 T CB -0.796 68.119 68.868 0.078 0.000 0.864 321 T HN 0.507 nan 8.240 nan 0.000 0.444 322 A N 1.275 124.065 122.820 -0.050 0.000 1.902 322 A HA -0.145 4.177 4.320 0.003 0.000 0.217 322 A C 2.402 179.889 177.584 -0.162 0.000 1.181 322 A CA 1.207 53.191 52.037 -0.089 0.000 0.623 322 A CB -0.485 18.485 19.000 -0.050 0.000 0.818 322 A HN 0.348 nan 8.150 nan 0.000 0.443 323 Q N -0.951 118.759 119.800 -0.151 0.000 2.016 323 Q HA -0.144 4.198 4.340 0.003 0.000 0.200 323 Q C 2.170 178.018 176.000 -0.253 0.000 0.978 323 Q CA 1.418 57.117 55.803 -0.172 0.000 0.833 323 Q CB -0.664 28.013 28.738 -0.103 0.000 0.895 323 Q HN 0.578 nan 8.270 nan 0.000 0.427 324 L N 0.440 121.443 121.223 -0.366 0.000 2.043 324 L HA -0.181 4.161 4.340 0.003 0.000 0.212 324 L C 2.239 178.997 176.870 -0.187 0.000 1.075 324 L CA 1.377 56.034 54.840 -0.305 0.000 0.752 324 L CB -0.441 41.403 42.059 -0.357 0.000 0.891 324 L HN -0.024 nan 8.230 nan 0.000 0.432 325 V N -0.862 118.939 119.914 -0.189 0.000 2.667 325 V HA -0.206 3.916 4.120 0.003 0.000 0.252 325 V C 2.585 178.536 176.094 -0.237 0.000 1.065 325 V CA 1.642 63.843 62.300 -0.166 0.000 1.083 325 V CB -0.661 31.081 31.823 -0.135 0.000 0.692 325 V HN 0.423 nan 8.190 nan 0.000 0.468 326 R N -0.132 120.127 120.500 -0.402 0.000 2.092 326 R HA -0.096 4.246 4.340 0.003 0.000 0.231 326 R C 2.411 178.405 176.300 -0.510 0.000 1.119 326 R CA 1.826 57.483 56.100 -0.738 0.000 0.970 326 R CB -0.641 28.734 30.300 -1.542 0.000 0.864 326 R HN 0.463 nan 8.270 nan 0.000 0.440 327 T N 1.562 115.981 114.554 -0.225 0.000 2.821 327 T HA -0.105 4.247 4.350 0.003 0.000 0.267 327 T C 1.647 176.396 174.700 0.081 0.000 1.046 327 T CA 0.916 63.081 62.100 0.109 0.000 1.139 327 T CB -0.183 68.754 68.868 0.115 0.000 0.871 327 T HN 0.059 nan 8.240 nan 0.000 0.454 328 L N 1.768 122.981 121.223 -0.017 0.000 1.989 328 L HA 0.001 4.343 4.340 0.003 0.000 0.211 328 L C 2.613 179.478 176.870 -0.009 0.000 1.071 328 L CA 2.082 56.910 54.840 -0.019 0.000 0.749 328 L CB -1.141 40.885 42.059 -0.055 0.000 0.890 328 L HN 0.227 nan 8.230 nan 0.000 0.431 329 A N -1.824 120.975 122.820 -0.035 0.000 1.933 329 A HA -0.267 4.055 4.320 0.003 0.000 0.218 329 A C 2.283 179.899 177.584 0.052 0.000 1.175 329 A CA 1.789 53.813 52.037 -0.022 0.000 0.628 329 A CB -1.100 17.863 19.000 -0.062 0.000 0.814 329 A HN 0.639 nan 8.150 nan 0.000 0.444 330 Y N -0.319 119.983 120.300 0.002 0.000 2.184 330 Y HA -0.091 4.461 4.550 0.004 0.000 0.290 330 Y C 2.029 177.965 175.900 0.060 0.000 1.129 330 Y CA 1.605 59.751 58.100 0.077 0.000 1.144 330 Y CB -0.358 38.220 38.460 0.198 0.000 0.995 330 Y HN 0.238 nan 8.280 nan 0.000 0.513 331 L N 0.632 121.936 121.223 0.135 0.000 2.081 331 L HA -0.168 4.174 4.340 0.003 0.000 0.212 331 L C 2.262 179.106 176.870 -0.044 0.000 1.080 331 L CA 2.258 57.121 54.840 0.040 0.000 0.754 331 L CB -1.210 40.897 42.059 0.079 0.000 0.893 331 L HN 0.280 nan 8.230 nan 0.000 0.433 332 A N -1.428 121.366 122.820 -0.043 0.000 2.016 332 A HA -0.102 4.220 4.320 0.003 0.000 0.217 332 A C 2.119 179.653 177.584 -0.083 0.000 1.162 332 A CA 1.151 53.152 52.037 -0.060 0.000 0.662 332 A CB -0.437 18.531 19.000 -0.053 0.000 0.812 332 A HN 0.588 nan 8.150 nan 0.000 0.450 333 E N -0.250 119.879 120.200 -0.118 0.000 2.285 333 E HA 0.013 4.365 4.350 0.003 0.000 0.194 333 E C 1.442 177.943 176.600 -0.165 0.000 0.997 333 E CA 0.462 56.781 56.400 -0.134 0.000 0.845 333 E CB -0.090 29.527 29.700 -0.138 0.000 0.782 333 E HN 0.609 nan 8.360 nan 0.000 0.491 334 L N 0.879 121.975 121.223 -0.211 0.000 2.446 334 L HA 0.047 4.389 4.340 0.003 0.000 0.219 334 L C 1.489 178.300 176.870 -0.097 0.000 1.116 334 L CA -0.155 54.579 54.840 -0.178 0.000 0.844 334 L CB -0.124 41.802 42.059 -0.221 0.000 0.970 334 L HN 0.036 nan 8.230 nan 0.000 0.457 335 S N 0.000 115.651 115.700 -0.081 0.000 2.498 335 S HA 0.000 4.472 4.470 0.003 0.000 0.327 335 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 335 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517