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_O 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 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 V N 3.100 122.983 119.914 -0.051 0.000 2.432 3 V HA 0.269 4.393 4.120 0.007 0.000 0.271 3 V C -0.015 176.037 176.094 -0.071 0.000 1.046 3 V CA -0.447 61.818 62.300 -0.059 0.000 0.945 3 V CB 1.194 32.981 31.823 -0.060 0.000 0.992 3 V HN 0.652 nan 8.190 nan 0.000 0.471 4 K N 4.802 125.156 120.400 -0.076 0.000 2.310 4 K HA 0.400 4.724 4.320 0.007 0.000 0.290 4 K C -0.622 175.897 176.600 -0.134 0.000 1.077 4 K CA -0.174 56.058 56.287 -0.092 0.000 0.922 4 K CB 1.417 33.870 32.500 -0.079 0.000 1.057 4 K HN 0.408 nan 8.250 nan 0.000 0.479 5 V N 1.896 121.727 119.914 -0.138 0.000 2.547 5 V HA 0.557 4.681 4.120 0.007 0.000 0.299 5 V C -0.070 175.891 176.094 -0.222 0.000 1.040 5 V CA -0.970 61.227 62.300 -0.172 0.000 0.913 5 V CB 1.695 33.448 31.823 -0.118 0.000 0.992 5 V HN 0.806 nan 8.190 nan 0.000 0.449 6 A N 5.328 127.929 122.820 -0.365 0.000 2.343 6 A HA 0.845 5.169 4.320 0.007 0.000 0.316 6 A C -0.808 176.604 177.584 -0.286 0.000 1.104 6 A CA -0.536 51.219 52.037 -0.470 0.000 0.768 6 A CB 0.830 19.089 19.000 -1.235 0.000 1.213 6 A HN 0.765 nan 8.150 nan 0.000 0.456 7 I N 2.500 123.038 120.570 -0.053 0.000 2.307 7 I HA 0.159 4.333 4.170 0.007 0.000 0.289 7 I C -0.126 176.096 176.117 0.175 0.000 1.021 7 I CA -0.475 60.884 61.300 0.097 0.000 1.224 7 I CB 1.254 39.428 38.000 0.289 0.000 1.376 7 I HN 0.645 nan 8.210 nan 0.000 0.470 8 N N 5.329 124.118 118.700 0.148 0.000 2.437 8 N HA 0.480 5.224 4.740 0.007 0.000 0.243 8 N C -0.105 175.566 175.510 0.267 0.000 1.041 8 N CA 0.307 53.508 53.050 0.252 0.000 0.940 8 N CB 0.863 39.493 38.487 0.238 0.000 1.133 8 N HN 0.820 nan 8.380 nan 0.000 0.506 9 G N 3.104 112.088 108.800 0.306 0.000 2.860 9 G HA2 -0.208 3.756 3.960 0.007 0.000 0.547 9 G HA3 -0.208 3.756 3.960 0.007 0.000 0.547 9 G C -0.484 174.628 174.900 0.353 0.000 1.103 9 G CA -0.803 44.482 45.100 0.309 0.000 1.126 9 G HN 0.488 nan 8.290 nan 0.000 0.490 10 F N 3.346 123.382 119.950 0.143 0.000 2.913 10 F HA 0.459 4.989 4.527 0.006 0.000 0.306 10 F C 1.386 177.236 175.800 0.083 0.000 1.205 10 F CA -0.003 58.061 58.000 0.108 0.000 1.359 10 F CB -0.226 38.827 39.000 0.089 0.000 1.260 10 F HN 0.596 nan 8.300 nan 0.000 0.545 11 G N 0.698 109.545 108.800 0.079 0.000 2.666 11 G HA2 0.089 4.053 3.960 0.007 0.000 0.207 11 G HA3 0.089 4.053 3.960 0.007 0.000 0.207 11 G C 1.247 176.107 174.900 -0.066 0.000 1.481 11 G CA -0.328 44.784 45.100 0.020 0.000 1.071 11 G HN 0.114 nan 8.290 nan 0.000 0.572 12 R N -0.794 119.696 120.500 -0.017 0.000 2.070 12 R HA -0.049 4.295 4.340 0.007 0.000 0.233 12 R C 2.470 178.763 176.300 -0.012 0.000 1.137 12 R CA 0.831 56.914 56.100 -0.027 0.000 0.945 12 R CB -0.967 29.331 30.300 -0.002 0.000 0.845 12 R HN 0.383 nan 8.270 nan 0.000 0.430 13 I N 0.111 120.703 120.570 0.037 0.000 2.252 13 I HA -0.088 4.086 4.170 0.007 0.000 0.245 13 I C 2.449 178.612 176.117 0.077 0.000 1.102 13 I CA 1.416 62.771 61.300 0.091 0.000 1.385 13 I CB -1.867 36.224 38.000 0.152 0.000 1.064 13 I HN 0.209 nan 8.210 nan 0.000 0.414 14 G N 0.952 109.791 108.800 0.064 0.000 2.446 14 G HA2 -0.247 3.717 3.960 0.007 0.000 0.217 14 G HA3 -0.247 3.717 3.960 0.007 0.000 0.217 14 G C 1.911 176.776 174.900 -0.059 0.000 1.168 14 G CA 0.454 45.613 45.100 0.098 0.000 0.771 14 G HN 0.318 nan 8.290 nan 0.000 0.551 15 R N -0.256 120.000 120.500 -0.406 0.000 2.073 15 R HA 0.131 4.475 4.340 0.007 0.000 0.229 15 R C 2.664 178.890 176.300 -0.124 0.000 1.120 15 R CA 0.750 56.471 56.100 -0.631 0.000 0.967 15 R CB -0.438 29.398 30.300 -0.774 0.000 0.862 15 R HN 0.338 nan 8.270 nan 0.000 0.436 16 L N 0.264 121.460 121.223 -0.045 0.000 2.056 16 L HA -0.108 4.236 4.340 0.007 0.000 0.207 16 L C 2.741 179.664 176.870 0.088 0.000 1.078 16 L CA 1.106 55.972 54.840 0.043 0.000 0.749 16 L CB -0.700 41.382 42.059 0.039 0.000 0.901 16 L HN 0.203 nan 8.230 nan 0.000 0.433 17 A N 0.273 123.150 122.820 0.096 0.000 1.892 17 A HA -0.305 4.019 4.320 0.007 0.000 0.218 17 A C 2.220 179.882 177.584 0.131 0.000 1.188 17 A CA 1.888 53.984 52.037 0.099 0.000 0.631 17 A CB -0.995 18.072 19.000 0.112 0.000 0.822 17 A HN 0.405 nan 8.150 nan 0.000 0.447 18 F N 0.399 120.405 119.950 0.093 0.000 2.091 18 F HA -0.240 4.290 4.527 0.006 0.000 0.299 18 F C 2.522 178.395 175.800 0.123 0.000 1.103 18 F CA 2.251 60.342 58.000 0.152 0.000 1.228 18 F CB -0.157 39.026 39.000 0.304 0.000 0.984 18 F HN 0.129 nan 8.300 nan 0.000 0.477 19 R N -0.470 120.217 120.500 0.311 0.000 2.066 19 R HA -0.172 4.172 4.340 0.007 0.000 0.232 19 R C 2.324 178.701 176.300 0.128 0.000 1.131 19 R CA 1.513 57.802 56.100 0.315 0.000 0.955 19 R CB -0.458 30.025 30.300 0.305 0.000 0.851 19 R HN 0.116 nan 8.270 nan 0.000 0.432 20 R N 1.291 121.828 120.500 0.063 0.000 2.096 20 R HA -0.060 4.284 4.340 0.007 0.000 0.235 20 R C 1.908 178.180 176.300 -0.047 0.000 1.127 20 R CA 1.387 57.487 56.100 0.000 0.000 0.968 20 R CB -0.506 29.788 30.300 -0.010 0.000 0.861 20 R HN 0.222 nan 8.270 nan 0.000 0.440 21 I N 0.605 121.125 120.570 -0.084 0.000 2.361 21 I HA -0.284 3.890 4.170 0.007 0.000 0.251 21 I C 1.852 177.880 176.117 -0.148 0.000 1.133 21 I CA 0.935 62.152 61.300 -0.137 0.000 1.413 21 I CB -0.252 37.635 38.000 -0.189 0.000 1.073 21 I HN 0.234 nan 8.210 nan 0.000 0.424 22 Q N 0.689 120.402 119.800 -0.146 0.000 2.135 22 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 22 Q C 1.857 177.827 176.000 -0.050 0.000 0.981 22 Q CA 1.536 57.293 55.803 -0.078 0.000 0.856 22 Q CB -0.476 28.291 28.738 0.050 0.000 0.902 22 Q HN 0.599 nan 8.270 nan 0.000 0.425 23 E N 0.007 120.180 120.200 -0.045 0.000 2.418 23 E HA 0.009 4.363 4.350 0.007 0.000 0.197 23 E C -0.206 176.359 176.600 -0.059 0.000 1.026 23 E CA 0.050 56.420 56.400 -0.050 0.000 0.862 23 E CB 0.517 30.187 29.700 -0.050 0.000 0.799 23 E HN -0.026 nan 8.360 nan 0.000 0.518 24 V N 2.236 122.109 119.914 -0.068 0.000 2.357 24 V HA 0.066 4.190 4.120 0.007 0.000 0.284 24 V C 0.088 176.142 176.094 -0.067 0.000 1.018 24 V CA -0.696 61.561 62.300 -0.071 0.000 0.841 24 V CB 1.466 33.238 31.823 -0.086 0.000 0.991 24 V HN 0.095 nan 8.190 nan 0.000 0.437 25 E N 3.233 123.400 120.200 -0.055 0.000 2.442 25 E HA 0.239 4.593 4.350 0.007 0.000 0.262 25 E C 1.290 177.861 176.600 -0.049 0.000 1.004 25 E CA 1.103 57.474 56.400 -0.047 0.000 0.928 25 E CB 0.756 30.434 29.700 -0.036 0.000 0.937 25 E HN 1.042 nan 8.360 nan 0.000 0.446 26 G N 3.408 112.180 108.800 -0.047 0.000 2.205 26 G HA2 -0.270 3.694 3.960 0.007 0.000 0.261 26 G HA3 -0.270 3.694 3.960 0.007 0.000 0.261 26 G C 0.087 174.954 174.900 -0.055 0.000 0.980 26 G CA 0.381 45.454 45.100 -0.046 0.000 0.632 26 G HN 0.445 nan 8.290 nan 0.000 0.533 27 L N 0.491 121.673 121.223 -0.068 0.000 2.307 27 L HA 0.720 5.064 4.340 0.007 0.000 0.284 27 L C 0.039 176.853 176.870 -0.093 0.000 1.023 27 L CA -0.655 54.137 54.840 -0.080 0.000 0.810 27 L CB 1.984 43.990 42.059 -0.088 0.000 1.231 27 L HN 0.222 nan 8.230 nan 0.000 0.423 28 E N 2.536 122.681 120.200 -0.091 0.000 2.244 28 E HA 0.314 4.668 4.350 0.007 0.000 0.260 28 E C -1.437 175.106 176.600 -0.096 0.000 0.884 28 E CA -0.672 55.671 56.400 -0.095 0.000 0.777 28 E CB 2.216 31.877 29.700 -0.066 0.000 1.197 28 E HN 0.282 nan 8.360 nan 0.000 0.416 29 V N 5.623 125.466 119.914 -0.119 0.000 2.439 29 V HA 0.003 4.127 4.120 0.007 0.000 0.271 29 V C 1.262 177.354 176.094 -0.003 0.000 1.040 29 V CA 0.194 62.467 62.300 -0.046 0.000 1.002 29 V CB 0.793 32.630 31.823 0.023 0.000 1.000 29 V HN 0.684 nan 8.190 nan 0.000 0.477 30 V N 2.435 122.332 119.914 -0.028 0.000 3.565 30 V HA 0.712 4.837 4.120 0.007 0.000 0.260 30 V C 0.647 176.739 176.094 -0.003 0.000 1.231 30 V CA 0.827 63.115 62.300 -0.019 0.000 1.100 30 V CB 0.227 32.038 31.823 -0.019 0.000 0.807 30 V HN 0.858 nan 8.190 nan 0.000 0.454 31 A N 0.300 123.124 122.820 0.006 0.000 2.572 31 A HA 0.854 5.178 4.320 0.007 0.000 0.295 31 A C -0.865 176.756 177.584 0.062 0.000 1.072 31 A CA 0.035 52.128 52.037 0.093 0.000 0.691 31 A CB 2.086 21.300 19.000 0.357 0.000 1.291 31 A HN 1.453 nan 8.150 nan 0.000 0.404 32 V N -0.638 119.316 119.914 0.067 0.000 2.962 32 V HA 0.909 5.033 4.120 0.007 0.000 0.313 32 V C -0.908 175.340 176.094 0.258 0.000 1.099 32 V CA -0.885 61.440 62.300 0.042 0.000 0.971 32 V CB 1.938 33.497 31.823 -0.439 0.000 1.028 32 V HN 1.034 nan 8.190 nan 0.000 0.430 33 N N 1.901 120.784 118.700 0.305 0.000 2.258 33 N HA 0.639 5.383 4.740 0.007 0.000 0.299 33 N C -1.135 174.524 175.510 0.247 0.000 1.047 33 N CA -0.329 52.909 53.050 0.314 0.000 0.814 33 N CB 2.276 40.972 38.487 0.348 0.000 1.413 33 N HN 1.083 nan 8.380 nan 0.000 0.478 34 D N 1.883 122.404 120.400 0.202 0.000 3.236 34 D HA 0.338 4.982 4.640 0.007 0.000 0.325 34 D C -0.755 175.630 176.300 0.142 0.000 1.352 34 D CA -0.277 53.840 54.000 0.196 0.000 0.979 34 D CB 0.891 41.828 40.800 0.227 0.000 1.410 34 D HN 0.428 nan 8.370 nan 0.000 0.588 35 L N 1.036 122.331 121.223 0.121 0.000 3.141 35 L HA 0.288 4.632 4.340 0.007 0.000 0.267 35 L C 0.335 177.244 176.870 0.065 0.000 1.281 35 L CA 0.104 54.992 54.840 0.080 0.000 1.037 35 L CB 1.101 43.196 42.059 0.061 0.000 1.407 35 L HN 0.210 nan 8.230 nan 0.000 0.566 36 T N -1.476 113.121 114.554 0.071 0.000 2.731 36 T HA 0.308 4.662 4.350 0.007 0.000 0.300 36 T C -1.619 173.108 174.700 0.046 0.000 1.283 36 T CA -0.577 61.556 62.100 0.055 0.000 1.005 36 T CB 1.717 70.624 68.868 0.064 0.000 1.420 36 T HN 0.320 nan 8.240 nan 0.000 0.503 37 D N 0.435 120.855 120.400 0.033 0.000 2.383 37 D HA 0.297 4.941 4.640 0.007 0.000 0.248 37 D C 0.695 177.013 176.300 0.030 0.000 1.170 37 D CA -0.341 53.672 54.000 0.022 0.000 0.977 37 D CB 0.377 41.184 40.800 0.011 0.000 1.120 37 D HN 0.360 nan 8.370 nan 0.000 0.481 38 D N -0.345 120.070 120.400 0.026 0.000 2.123 38 D HA -0.185 4.459 4.640 0.007 0.000 0.196 38 D C 1.291 177.604 176.300 0.023 0.000 0.992 38 D CA 1.359 55.388 54.000 0.049 0.000 0.833 38 D CB -0.339 40.491 40.800 0.050 0.000 0.954 38 D HN 0.646 nan 8.370 nan 0.000 0.455 39 D N -0.712 119.696 120.400 0.015 0.000 2.149 39 D HA -0.164 4.480 4.640 0.007 0.000 0.198 39 D C 1.957 178.268 176.300 0.018 0.000 0.990 39 D CA 0.849 54.855 54.000 0.010 0.000 0.839 39 D CB 0.026 40.827 40.800 0.001 0.000 0.948 39 D HN -0.029 nan 8.370 nan 0.000 0.460 40 M N -0.234 119.377 119.600 0.019 0.000 2.077 40 M HA -0.028 4.456 4.480 0.007 0.000 0.261 40 M C 1.781 178.112 176.300 0.051 0.000 1.070 40 M CA 1.437 56.763 55.300 0.044 0.000 1.125 40 M CB -0.430 32.194 32.600 0.039 0.000 1.339 40 M HN 0.111 nan 8.290 nan 0.000 0.409 41 L N -0.377 120.856 121.223 0.017 0.000 1.989 41 L HA -0.225 4.119 4.340 0.007 0.000 0.211 41 L C 2.568 179.289 176.870 -0.248 0.000 1.071 41 L CA 1.488 56.322 54.840 -0.011 0.000 0.749 41 L CB -1.373 40.680 42.059 -0.009 0.000 0.890 41 L HN 0.463 nan 8.230 nan 0.000 0.431 42 A N -0.597 121.985 122.820 -0.396 0.000 1.865 42 A HA -0.318 4.007 4.320 0.007 0.000 0.217 42 A C 2.095 179.527 177.584 -0.254 0.000 1.191 42 A CA 2.064 53.783 52.037 -0.530 0.000 0.623 42 A CB -1.010 17.789 19.000 -0.335 0.000 0.826 42 A HN 0.533 nan 8.150 nan 0.000 0.444 43 H N -0.093 118.893 119.070 -0.140 0.000 2.321 43 H HA -0.096 4.464 4.556 0.006 0.000 0.295 43 H C 1.649 176.986 175.328 0.016 0.000 1.102 43 H CA 2.210 58.259 56.048 0.001 0.000 1.266 43 H CB -0.247 29.550 29.762 0.058 0.000 1.363 43 H HN 0.375 nan 8.280 nan 0.000 0.492 44 L N -0.397 120.833 121.223 0.011 0.000 2.395 44 L HA -0.054 4.290 4.340 0.007 0.000 0.218 44 L C 2.079 178.845 176.870 -0.174 0.000 1.130 44 L CA 0.209 55.021 54.840 -0.045 0.000 0.826 44 L CB -0.113 41.948 42.059 0.002 0.000 0.941 44 L HN 0.311 nan 8.230 nan 0.000 0.451 45 L N -0.099 120.962 121.223 -0.270 0.000 2.127 45 L HA -0.085 4.259 4.340 0.007 0.000 0.203 45 L C 2.407 179.075 176.870 -0.336 0.000 1.080 45 L CA 1.659 56.279 54.840 -0.367 0.000 0.768 45 L CB -0.386 41.361 42.059 -0.519 0.000 0.924 45 L HN 0.021 nan 8.230 nan 0.000 0.444 46 K N -1.224 118.937 120.400 -0.397 0.000 2.002 46 K HA -0.137 4.188 4.320 0.007 0.000 0.209 46 K C -0.320 175.953 176.600 -0.544 0.000 1.048 46 K CA 1.295 57.281 56.287 -0.502 0.000 0.930 46 K CB -0.141 31.888 32.500 -0.786 0.000 0.714 46 K HN 0.226 nan 8.250 nan 0.000 0.438 47 Y N 0.467 120.646 120.300 -0.202 0.000 2.341 47 Y HA 0.307 4.861 4.550 0.006 0.000 0.337 47 Y C -0.648 175.183 175.900 -0.115 0.000 1.014 47 Y CA -1.365 56.632 58.100 -0.171 0.000 1.111 47 Y CB 1.520 39.801 38.460 -0.297 0.000 1.194 47 Y HN -0.025 nan 8.280 nan 0.000 0.462 48 D N 1.646 122.102 120.400 0.093 0.000 2.602 48 D HA 0.161 4.805 4.640 0.007 0.000 0.245 48 D C 0.401 176.726 176.300 0.042 0.000 1.325 48 D CA -0.129 53.896 54.000 0.041 0.000 0.952 48 D CB 1.889 42.700 40.800 0.017 0.000 1.317 48 D HN 0.607 nan 8.370 nan 0.000 0.577 49 T N 2.880 117.454 114.554 0.033 0.000 2.624 49 T HA -0.166 4.188 4.350 0.007 0.000 0.268 49 T C 1.761 176.468 174.700 0.011 0.000 1.041 49 T CA 1.324 63.438 62.100 0.024 0.000 1.159 49 T CB 0.099 68.981 68.868 0.022 0.000 0.863 49 T HN 0.462 nan 8.240 nan 0.000 0.434 50 M N 0.155 119.753 119.600 -0.003 0.000 2.534 50 M HA 0.196 4.680 4.480 0.007 0.000 0.263 50 M C 1.925 178.218 176.300 -0.012 0.000 1.152 50 M CA 0.845 56.135 55.300 -0.017 0.000 1.145 50 M CB -0.416 32.160 32.600 -0.041 0.000 1.333 50 M HN 0.173 nan 8.290 nan 0.000 0.477 51 Q N 0.399 120.198 119.800 -0.002 0.000 2.408 51 Q HA 0.332 4.676 4.340 0.007 0.000 0.205 51 Q C 0.815 176.823 176.000 0.014 0.000 0.919 51 Q CA 0.587 56.392 55.803 0.005 0.000 0.932 51 Q CB 0.692 29.436 28.738 0.010 0.000 1.058 51 Q HN 0.558 nan 8.270 nan 0.000 0.517 52 G N 1.806 110.619 108.800 0.022 0.000 2.712 52 G HA2 -0.222 3.742 3.960 0.007 0.000 0.683 52 G HA3 -0.222 3.742 3.960 0.007 0.000 0.683 52 G C -0.888 174.038 174.900 0.043 0.000 1.320 52 G CA -0.865 44.252 45.100 0.029 0.000 0.847 52 G HN 0.196 nan 8.290 nan 0.000 0.553 53 R N -0.724 119.801 120.500 0.041 0.000 2.594 53 R HA 0.397 4.741 4.340 0.007 0.000 0.272 53 R C 0.328 176.645 176.300 0.027 0.000 1.074 53 R CA -0.352 55.764 56.100 0.027 0.000 1.105 53 R CB 0.568 30.883 30.300 0.025 0.000 1.008 53 R HN 0.460 nan 8.270 nan 0.000 0.472 54 F N 1.554 121.425 119.950 -0.131 0.000 2.529 54 F HA -0.075 4.456 4.527 0.007 0.000 0.365 54 F C 1.777 177.532 175.800 -0.075 0.000 1.102 54 F CA 0.623 58.570 58.000 -0.089 0.000 1.271 54 F CB 1.166 40.106 39.000 -0.101 0.000 1.120 54 F HN 0.629 nan 8.300 nan 0.000 0.579 55 T N 3.402 117.532 114.554 -0.707 0.000 2.732 55 T HA 0.123 4.477 4.350 0.007 0.000 0.261 55 T C 1.238 175.701 174.700 -0.394 0.000 1.040 55 T CA 0.955 62.772 62.100 -0.473 0.000 1.145 55 T CB -0.955 67.654 68.868 -0.432 0.000 0.866 55 T HN 0.722 nan 8.240 nan 0.000 0.427 56 G N 0.411 108.821 108.800 -0.649 0.000 2.583 56 G HA2 0.307 4.271 3.960 0.007 0.000 0.275 56 G HA3 0.307 4.271 3.960 0.007 0.000 0.275 56 G C -0.549 174.467 174.900 0.194 0.000 1.342 56 G CA -0.560 44.489 45.100 -0.084 0.000 1.030 56 G HN 0.593 nan 8.290 nan 0.000 0.520 57 E N -1.498 118.827 120.200 0.208 0.000 2.216 57 E HA 0.456 4.810 4.350 0.007 0.000 0.279 57 E C -1.056 175.658 176.600 0.190 0.000 0.997 57 E CA -0.450 56.045 56.400 0.159 0.000 0.817 57 E CB 1.587 31.347 29.700 0.099 0.000 1.096 57 E HN 0.080 nan 8.360 nan 0.000 0.393 58 V N 4.078 124.055 119.914 0.105 0.000 2.531 58 V HA 0.343 4.467 4.120 0.007 0.000 0.301 58 V C -0.494 175.621 176.094 0.035 0.000 1.034 58 V CA -0.684 61.642 62.300 0.044 0.000 0.865 58 V CB 1.679 33.437 31.823 -0.108 0.000 0.995 58 V HN 0.695 nan 8.190 nan 0.000 0.424 59 E N 3.397 123.642 120.200 0.075 0.000 2.256 59 E HA 0.594 4.948 4.350 0.007 0.000 0.268 59 E C -1.501 175.160 176.600 0.101 0.000 0.877 59 E CA -0.618 55.824 56.400 0.070 0.000 0.757 59 E CB 2.497 32.237 29.700 0.067 0.000 1.183 59 E HN 0.457 nan 8.360 nan 0.000 0.418 60 V N 4.673 124.632 119.914 0.076 0.000 2.555 60 V HA 0.195 4.319 4.120 0.007 0.000 0.286 60 V C 0.714 176.846 176.094 0.063 0.000 1.044 60 V CA -0.108 62.246 62.300 0.091 0.000 1.026 60 V CB 0.583 32.440 31.823 0.057 0.000 0.981 60 V HN 0.544 nan 8.190 nan 0.000 0.480 61 V N 1.814 121.760 119.914 0.053 0.000 3.221 61 V HA 0.615 4.739 4.120 0.007 0.000 0.305 61 V C 0.734 176.822 176.094 -0.010 0.000 1.263 61 V CA -0.109 62.198 62.300 0.012 0.000 1.048 61 V CB 1.695 33.516 31.823 -0.004 0.000 1.203 61 V HN 0.616 nan 8.190 nan 0.000 0.476 62 D N 0.187 120.569 120.400 -0.031 0.000 2.201 62 D HA 0.112 4.756 4.640 0.007 0.000 0.209 62 D C 1.995 178.237 176.300 -0.096 0.000 0.961 62 D CA 1.658 55.628 54.000 -0.049 0.000 0.861 62 D CB -0.345 40.430 40.800 -0.041 0.000 0.997 62 D HN 0.863 nan 8.370 nan 0.000 0.486 63 G N -0.617 108.118 108.800 -0.109 0.000 2.596 63 G HA2 0.020 3.984 3.960 0.007 0.000 0.223 63 G HA3 0.020 3.984 3.960 0.007 0.000 0.223 63 G C 1.052 175.797 174.900 -0.258 0.000 1.120 63 G CA 1.625 46.619 45.100 -0.176 0.000 0.752 63 G HN 0.711 nan 8.290 nan 0.000 0.596 64 G N -1.116 107.570 108.800 -0.189 0.000 2.060 64 G HA2 0.424 4.388 3.960 0.007 0.000 0.060 64 G HA3 0.424 4.388 3.960 0.007 0.000 0.060 64 G C -0.461 174.425 174.900 -0.023 0.000 0.724 64 G CA -0.014 44.972 45.100 -0.190 0.000 1.129 64 G HN 1.067 nan 8.290 nan 0.000 0.374 65 F N -0.705 119.168 119.950 -0.129 0.000 2.662 65 F HA 0.923 5.454 4.527 0.006 0.000 0.312 65 F C -0.715 175.046 175.800 -0.065 0.000 1.113 65 F CA -1.410 56.531 58.000 -0.099 0.000 0.951 65 F CB 1.820 40.744 39.000 -0.126 0.000 1.344 65 F HN 0.484 nan 8.300 nan 0.000 0.462 66 R N 1.421 122.034 120.500 0.188 0.000 2.393 66 R HA 0.781 5.125 4.340 0.007 0.000 0.315 66 R C -2.105 174.313 176.300 0.198 0.000 0.952 66 R CA -0.736 55.435 56.100 0.118 0.000 0.842 66 R CB 1.921 32.268 30.300 0.077 0.000 1.163 66 R HN 0.721 nan 8.270 nan 0.000 0.450 67 V N 4.943 124.986 119.914 0.216 0.000 2.378 67 V HA 0.247 4.371 4.120 0.007 0.000 0.288 67 V C -0.062 176.172 176.094 0.235 0.000 1.016 67 V CA -0.984 61.479 62.300 0.271 0.000 0.840 67 V CB 1.319 33.384 31.823 0.403 0.000 0.994 67 V HN 1.034 nan 8.190 nan 0.000 0.431 68 N N 4.091 122.921 118.700 0.217 0.000 2.699 68 N HA -0.244 4.500 4.740 0.007 0.000 0.256 68 N C 1.246 176.817 175.510 0.103 0.000 0.993 68 N CA 0.770 53.910 53.050 0.149 0.000 0.759 68 N CB -0.769 37.808 38.487 0.151 0.000 0.906 68 N HN 1.412 nan 8.380 nan 0.000 0.541 69 G N -1.157 107.697 108.800 0.090 0.000 2.304 69 G HA2 -0.390 3.574 3.960 0.007 0.000 0.252 69 G HA3 -0.390 3.574 3.960 0.007 0.000 0.252 69 G C 0.175 175.106 174.900 0.052 0.000 1.014 69 G CA 0.570 45.706 45.100 0.061 0.000 0.619 69 G HN 0.355 nan 8.290 nan 0.000 0.525 70 K N 1.735 122.176 120.400 0.068 0.000 2.312 70 K HA 0.253 4.577 4.320 0.007 0.000 0.287 70 K C 0.457 177.076 176.600 0.031 0.000 1.062 70 K CA -0.294 56.022 56.287 0.049 0.000 0.934 70 K CB 1.069 33.603 32.500 0.056 0.000 1.027 70 K HN 0.572 nan 8.250 nan 0.000 0.478 71 E N 2.332 122.525 120.200 -0.010 0.000 2.373 71 E HA 0.110 4.464 4.350 0.007 0.000 0.267 71 E C -1.035 175.491 176.600 -0.123 0.000 1.032 71 E CA -0.297 56.064 56.400 -0.066 0.000 0.889 71 E CB 0.862 30.526 29.700 -0.061 0.000 0.984 71 E HN 0.110 nan 8.360 nan 0.000 0.425 72 V N 5.782 125.521 119.914 -0.291 0.000 2.447 72 V HA 0.205 4.329 4.120 0.007 0.000 0.292 72 V C -0.224 175.555 176.094 -0.525 0.000 1.021 72 V CA -1.032 61.009 62.300 -0.432 0.000 0.850 72 V CB 1.545 32.919 31.823 -0.748 0.000 1.005 72 V HN 0.590 nan 8.190 nan 0.000 0.426 73 K N 2.856 123.077 120.400 -0.299 0.000 2.295 73 K HA 0.508 4.832 4.320 0.007 0.000 0.270 73 K C 0.329 176.681 176.600 -0.413 0.000 1.011 73 K CA 0.048 56.142 56.287 -0.322 0.000 0.953 73 K CB 1.537 33.978 32.500 -0.097 0.000 0.956 73 K HN 0.849 nan 8.250 nan 0.000 0.477 74 S N 1.803 117.131 115.700 -0.620 0.000 2.548 74 S HA 0.766 5.240 4.470 0.007 0.000 0.286 74 S C -0.923 173.249 174.600 -0.712 0.000 1.098 74 S CA -0.862 57.070 58.200 -0.447 0.000 0.930 74 S CB 0.831 63.890 63.200 -0.235 0.000 1.070 74 S HN 0.376 nan 8.310 nan 0.000 0.480 75 F N 0.437 120.389 119.950 0.003 0.000 2.620 75 F HA 0.722 5.253 4.527 0.006 0.000 0.320 75 F C 0.839 176.645 175.800 0.009 0.000 1.069 75 F CA -0.951 57.046 58.000 -0.006 0.000 0.953 75 F CB 2.494 41.472 39.000 -0.036 0.000 1.322 75 F HN 0.596 nan 8.300 nan 0.000 0.479 76 S N 0.840 116.654 115.700 0.190 0.000 2.327 76 S HA 0.248 4.722 4.470 0.007 0.000 0.203 76 S C -1.151 173.497 174.600 0.080 0.000 1.326 76 S CA -0.183 58.081 58.200 0.106 0.000 1.248 76 S CB -0.348 62.890 63.200 0.063 0.000 1.199 76 S HN 0.536 nan 8.310 nan 0.000 0.422 77 E N 1.802 122.048 120.200 0.077 0.000 2.235 77 E HA 0.483 4.837 4.350 0.007 0.000 0.252 77 E C -2.287 174.323 176.600 0.017 0.000 0.886 77 E CA -2.002 54.409 56.400 0.017 0.000 0.767 77 E CB 1.342 31.014 29.700 -0.046 0.000 1.205 77 E HN 0.066 nan 8.360 nan 0.000 0.421 78 P HA -0.019 nan 4.420 nan 0.000 0.220 78 P C -0.327 177.012 177.300 0.066 0.000 1.148 78 P CA 0.752 63.869 63.100 0.029 0.000 0.803 78 P CB 0.239 31.928 31.700 -0.019 0.000 0.782 79 D N -0.696 119.716 120.400 0.019 0.000 2.396 79 D HA 0.348 4.992 4.640 0.007 0.000 0.225 79 D C 1.156 177.422 176.300 -0.056 0.000 1.121 79 D CA -0.546 53.470 54.000 0.027 0.000 0.853 79 D CB 0.887 41.679 40.800 -0.014 0.000 1.043 79 D HN -0.119 nan 8.370 nan 0.000 0.500 80 A N 3.091 125.874 122.820 -0.062 0.000 1.940 80 A HA -0.176 4.148 4.320 0.007 0.000 0.219 80 A C 2.062 179.443 177.584 -0.338 0.000 1.176 80 A CA 1.912 53.751 52.037 -0.331 0.000 0.631 80 A CB -0.694 17.779 19.000 -0.877 0.000 0.814 80 A HN 0.642 nan 8.150 nan 0.000 0.446 81 S N -0.840 114.735 115.700 -0.208 0.000 2.507 81 S HA -0.054 4.420 4.470 0.007 0.000 0.235 81 S C 1.426 175.905 174.600 -0.200 0.000 0.988 81 S CA 1.140 59.239 58.200 -0.169 0.000 0.944 81 S CB -0.088 63.062 63.200 -0.085 0.000 0.762 81 S HN 0.445 nan 8.310 nan 0.000 0.526 82 K N 0.779 121.040 120.400 -0.232 0.000 2.393 82 K HA 0.371 4.695 4.320 0.007 0.000 0.193 82 K C 0.325 176.693 176.600 -0.387 0.000 1.026 82 K CA -0.109 56.035 56.287 -0.239 0.000 1.064 82 K CB -0.286 32.112 32.500 -0.171 0.000 0.833 82 K HN 0.445 nan 8.250 nan 0.000 0.521 83 L N 3.317 124.168 121.223 -0.621 0.000 2.456 83 L HA 0.064 4.408 4.340 0.007 0.000 0.272 83 L C -1.667 174.652 176.870 -0.917 0.000 1.189 83 L CA -1.316 52.884 54.840 -1.067 0.000 0.846 83 L CB 0.254 41.193 42.059 -1.866 0.000 1.111 83 L HN -0.114 nan 8.230 nan 0.000 0.475 84 P HA 0.013 nan 4.420 nan 0.000 0.212 84 P C 0.408 177.686 177.300 -0.038 0.000 1.816 84 P CA 0.033 62.922 63.100 -0.352 0.000 0.944 84 P CB -0.217 31.313 31.700 -0.283 0.000 1.896 85 W N 0.919 122.133 121.300 -0.143 0.000 2.381 85 W HA -0.114 4.549 4.660 0.005 0.000 0.301 85 W C 2.406 178.893 176.519 -0.054 0.000 1.205 85 W CA 0.236 57.529 57.345 -0.088 0.000 1.285 85 W CB -0.299 29.130 29.460 -0.051 0.000 1.133 85 W HN 0.123 nan 8.180 nan 0.000 0.521 86 K N 1.269 121.780 120.400 0.185 0.000 2.044 86 K HA -0.254 4.070 4.320 0.007 0.000 0.210 86 K C 0.971 177.614 176.600 0.073 0.000 1.049 86 K CA 2.457 58.802 56.287 0.097 0.000 0.927 86 K CB -0.377 32.155 32.500 0.054 0.000 0.713 86 K HN 0.076 nan 8.250 nan 0.000 0.443 87 D N 0.172 120.611 120.400 0.065 0.000 2.312 87 D HA -0.048 4.596 4.640 0.007 0.000 0.211 87 D C 1.078 177.421 176.300 0.071 0.000 0.964 87 D CA 0.750 54.782 54.000 0.054 0.000 0.877 87 D CB 0.204 41.027 40.800 0.040 0.000 0.924 87 D HN 0.253 nan 8.370 nan 0.000 0.515 88 L N -0.054 121.231 121.223 0.103 0.000 2.769 88 L HA 0.240 4.584 4.340 0.007 0.000 0.240 88 L C -0.471 176.432 176.870 0.054 0.000 1.163 88 L CA -0.324 54.574 54.840 0.097 0.000 0.962 88 L CB -0.596 41.558 42.059 0.158 0.000 1.258 88 L HN -0.068 nan 8.230 nan 0.000 0.513 89 N N 1.283 120.011 118.700 0.047 0.000 2.669 89 N HA -0.189 4.555 4.740 0.007 0.000 0.266 89 N C -0.319 175.179 175.510 -0.019 0.000 1.024 89 N CA 0.150 53.211 53.050 0.017 0.000 0.766 89 N CB -0.860 37.631 38.487 0.006 0.000 0.898 89 N HN 0.163 nan 8.380 nan 0.000 0.548 90 I N 0.662 121.210 120.570 -0.035 0.000 2.533 90 I HA -0.005 4.169 4.170 0.007 0.000 0.284 90 I C 1.380 177.423 176.117 -0.123 0.000 1.109 90 I CA 0.241 61.451 61.300 -0.149 0.000 1.412 90 I CB 0.675 38.463 38.000 -0.353 0.000 1.396 90 I HN 0.286 nan 8.210 nan 0.000 0.543 91 D N 5.171 125.495 120.400 -0.128 0.000 2.146 91 D HA 0.033 4.677 4.640 0.007 0.000 0.209 91 D C 0.375 176.603 176.300 -0.121 0.000 0.973 91 D CA 1.355 55.297 54.000 -0.098 0.000 0.860 91 D CB 0.465 41.217 40.800 -0.079 0.000 1.015 91 D HN 0.250 nan 8.370 nan 0.000 0.465 92 V N 1.329 121.144 119.914 -0.164 0.000 2.638 92 V HA 0.274 4.398 4.120 0.007 0.000 0.306 92 V C -0.184 175.746 176.094 -0.273 0.000 1.052 92 V CA -0.838 61.361 62.300 -0.169 0.000 0.885 92 V CB 2.838 34.596 31.823 -0.109 0.000 0.999 92 V HN -0.209 nan 8.190 nan 0.000 0.424 93 V N 5.613 125.336 119.914 -0.318 0.000 2.407 93 V HA 0.378 4.502 4.120 0.007 0.000 0.278 93 V C 0.055 175.997 176.094 -0.252 0.000 1.037 93 V CA -0.428 61.615 62.300 -0.428 0.000 0.900 93 V CB 1.615 33.034 31.823 -0.672 0.000 0.983 93 V HN 0.624 nan 8.190 nan 0.000 0.459 94 L N 4.322 125.438 121.223 -0.178 0.000 2.283 94 L HA 0.366 4.710 4.340 0.007 0.000 0.287 94 L C 0.240 177.089 176.870 -0.036 0.000 1.073 94 L CA -0.284 54.519 54.840 -0.061 0.000 0.822 94 L CB 1.086 43.147 42.059 0.003 0.000 1.186 94 L HN 0.653 nan 8.230 nan 0.000 0.436 95 E N 3.104 123.305 120.200 0.003 0.000 2.014 95 E HA 0.178 4.532 4.350 0.007 0.000 0.275 95 E C -0.476 176.223 176.600 0.165 0.000 0.997 95 E CA -0.320 56.127 56.400 0.080 0.000 0.804 95 E CB 0.544 30.314 29.700 0.116 0.000 1.090 95 E HN 0.549 nan 8.360 nan 0.000 0.401 96 C N 3.071 122.485 119.300 0.191 0.000 3.115 96 C HA 0.132 4.596 4.460 0.007 0.000 0.277 96 C C 1.789 176.914 174.990 0.225 0.000 1.460 96 C CA 0.287 59.422 59.018 0.196 0.000 1.789 96 C CB -1.147 26.704 27.740 0.184 0.000 2.674 96 C HN 0.837 nan 8.230 nan 0.000 0.582 97 T N -1.945 112.789 114.554 0.301 0.000 2.951 97 T HA 0.182 4.536 4.350 0.007 0.000 0.268 97 T C 1.880 176.762 174.700 0.304 0.000 1.073 97 T CA 1.735 64.067 62.100 0.388 0.000 1.134 97 T CB -0.261 68.959 68.868 0.586 0.000 0.884 97 T HN 1.041 nan 8.240 nan 0.000 0.479 98 G N 0.585 109.484 108.800 0.164 0.000 2.184 98 G HA2 -0.254 3.710 3.960 0.007 0.000 0.264 98 G HA3 -0.254 3.710 3.960 0.007 0.000 0.264 98 G C 0.430 175.156 174.900 -0.289 0.000 0.975 98 G CA 0.335 45.381 45.100 -0.089 0.000 0.642 98 G HN 0.587 nan 8.290 nan 0.000 0.536 99 F N -0.759 119.283 119.950 0.153 0.000 2.653 99 F HA 0.482 5.015 4.527 0.009 0.000 0.304 99 F C 1.034 176.694 175.800 -0.233 0.000 1.092 99 F CA -0.274 57.711 58.000 -0.026 0.000 1.279 99 F CB 0.512 39.461 39.000 -0.084 0.000 1.044 99 F HN 0.204 nan 8.300 nan 0.000 0.564 100 Y N -0.585 119.836 120.300 0.201 0.000 2.672 100 Y HA 0.125 4.682 4.550 0.011 0.000 0.272 100 Y C 1.229 177.204 175.900 0.125 0.000 1.055 100 Y CA -0.691 57.508 58.100 0.166 0.000 1.151 100 Y CB -0.049 38.535 38.460 0.207 0.000 1.190 100 Y HN -0.072 nan 8.280 nan 0.000 0.574 101 T N -2.711 111.940 114.554 0.161 0.000 3.624 101 T HA 0.172 4.526 4.350 0.007 0.000 0.231 101 T C -0.390 174.369 174.700 0.099 0.000 0.865 101 T CA -0.095 62.078 62.100 0.121 0.000 0.926 101 T CB -0.517 68.389 68.868 0.063 0.000 1.189 101 T HN 0.285 nan 8.240 nan 0.000 0.640 102 D N -0.343 120.131 120.400 0.124 0.000 2.990 102 D HA 0.258 4.902 4.640 0.007 0.000 0.227 102 D C 0.862 177.232 176.300 0.117 0.000 1.249 102 D CA -0.874 53.184 54.000 0.097 0.000 0.891 102 D CB 1.832 42.675 40.800 0.071 0.000 1.647 102 D HN -0.033 nan 8.370 nan 0.000 0.530 103 K N 2.111 122.568 120.400 0.096 0.000 2.089 103 K HA -0.227 4.097 4.320 0.007 0.000 0.210 103 K C 0.514 177.173 176.600 0.099 0.000 1.048 103 K CA 1.831 58.176 56.287 0.096 0.000 0.926 103 K CB 0.061 32.605 32.500 0.074 0.000 0.714 103 K HN 0.485 nan 8.250 nan 0.000 0.448 104 D N 0.328 120.778 120.400 0.083 0.000 2.097 104 D HA -0.107 4.537 4.640 0.007 0.000 0.197 104 D C 1.853 178.212 176.300 0.099 0.000 0.984 104 D CA 1.068 55.114 54.000 0.077 0.000 0.826 104 D CB 0.000 40.834 40.800 0.056 0.000 0.973 104 D HN 0.212 nan 8.370 nan 0.000 0.460 105 K N 0.385 120.854 120.400 0.117 0.000 1.991 105 K HA -0.097 4.227 4.320 0.007 0.000 0.212 105 K C 2.051 178.823 176.600 0.286 0.000 1.049 105 K CA 1.286 57.677 56.287 0.173 0.000 0.932 105 K CB -0.196 32.379 32.500 0.126 0.000 0.717 105 K HN 0.027 nan 8.250 nan 0.000 0.441 106 A N 0.905 123.901 122.820 0.292 0.000 2.139 106 A HA -0.245 4.079 4.320 0.007 0.000 0.221 106 A C 1.922 179.623 177.584 0.195 0.000 1.159 106 A CA 1.563 53.772 52.037 0.286 0.000 0.662 106 A CB -0.466 18.694 19.000 0.267 0.000 0.796 106 A HN 0.348 nan 8.150 nan 0.000 0.463 107 Q N -0.452 119.436 119.800 0.146 0.000 2.364 107 Q HA -0.010 4.334 4.340 0.007 0.000 0.209 107 Q C 1.959 178.008 176.000 0.082 0.000 0.977 107 Q CA 1.308 57.177 55.803 0.109 0.000 0.885 107 Q CB -0.536 28.253 28.738 0.085 0.000 0.941 107 Q HN 0.653 nan 8.270 nan 0.000 0.464 108 A N -0.323 122.523 122.820 0.043 0.000 1.940 108 A HA -0.235 4.089 4.320 0.007 0.000 0.219 108 A C 1.658 179.207 177.584 -0.059 0.000 1.176 108 A CA 1.647 53.662 52.037 -0.036 0.000 0.631 108 A CB -0.820 18.140 19.000 -0.067 0.000 0.814 108 A HN 0.508 nan 8.150 nan 0.000 0.446 109 H N -0.281 118.836 119.070 0.078 0.000 2.421 109 H HA -0.088 4.472 4.556 0.006 0.000 0.298 109 H C 2.081 177.522 175.328 0.187 0.000 1.087 109 H CA 1.591 57.750 56.048 0.186 0.000 1.330 109 H CB -0.206 29.673 29.762 0.196 0.000 1.388 109 H HN 0.391 nan 8.280 nan 0.000 0.526 110 I N 0.985 121.686 120.570 0.218 0.000 2.252 110 I HA -0.166 4.008 4.170 0.007 0.000 0.245 110 I C 2.065 178.247 176.117 0.108 0.000 1.102 110 I CA 0.931 62.318 61.300 0.146 0.000 1.385 110 I CB -0.872 37.190 38.000 0.103 0.000 1.064 110 I HN 0.261 nan 8.210 nan 0.000 0.414 111 E N 1.337 121.583 120.200 0.077 0.000 2.110 111 E HA -0.140 4.214 4.350 0.007 0.000 0.193 111 E C 2.260 178.879 176.600 0.031 0.000 0.988 111 E CA 1.247 57.672 56.400 0.040 0.000 0.804 111 E CB -0.139 29.572 29.700 0.017 0.000 0.745 111 E HN 0.468 nan 8.360 nan 0.000 0.458 112 A N 0.237 123.079 122.820 0.037 0.000 2.121 112 A HA 0.063 4.387 4.320 0.007 0.000 0.218 112 A C 1.904 179.544 177.584 0.094 0.000 1.154 112 A CA 1.403 53.438 52.037 -0.002 0.000 0.679 112 A CB -0.210 18.718 19.000 -0.120 0.000 0.795 112 A HN 0.404 nan 8.150 nan 0.000 0.458 113 G N -3.022 105.871 108.800 0.155 0.000 2.318 113 G HA2 0.248 4.212 3.960 0.007 0.000 0.172 113 G HA3 0.248 4.212 3.960 0.007 0.000 0.172 113 G C 0.416 175.408 174.900 0.153 0.000 1.002 113 G CA 0.129 45.315 45.100 0.143 0.000 0.697 113 G HN 1.366 nan 8.290 nan 0.000 0.483 114 A N 0.197 123.139 122.820 0.204 0.000 2.346 114 A HA 0.714 5.038 4.320 0.007 0.000 0.252 114 A C 1.182 178.790 177.584 0.040 0.000 1.089 114 A CA 1.079 53.155 52.037 0.064 0.000 0.797 114 A CB 0.395 19.378 19.000 -0.028 0.000 1.047 114 A HN 0.312 nan 8.150 nan 0.000 0.494 115 K N -0.326 120.068 120.400 -0.009 0.000 2.308 115 K HA 0.132 4.456 4.320 0.007 0.000 0.197 115 K C -0.086 176.515 176.600 0.002 0.000 1.049 115 K CA 0.869 57.156 56.287 0.000 0.000 0.991 115 K CB 0.238 32.730 32.500 -0.013 0.000 0.836 115 K HN 0.606 nan 8.250 nan 0.000 0.500 116 K N 0.512 120.902 120.400 -0.017 0.000 2.556 116 K HA 0.418 4.742 4.320 0.007 0.000 0.274 116 K C -1.530 175.055 176.600 -0.024 0.000 0.966 116 K CA -0.764 55.519 56.287 -0.007 0.000 0.865 116 K CB 3.044 35.537 32.500 -0.012 0.000 1.444 116 K HN -0.274 nan 8.250 nan 0.000 0.433 117 V N 2.130 122.049 119.914 0.008 0.000 2.588 117 V HA 0.431 4.556 4.120 0.007 0.000 0.304 117 V C -1.276 174.832 176.094 0.024 0.000 1.042 117 V CA -0.937 61.362 62.300 -0.001 0.000 0.877 117 V CB 1.719 33.584 31.823 0.070 0.000 0.996 117 V HN 0.539 nan 8.190 nan 0.000 0.425 118 L N 6.095 127.322 121.223 0.008 0.000 2.316 118 L HA 0.635 4.979 4.340 0.007 0.000 0.280 118 L C -0.524 176.387 176.870 0.069 0.000 1.006 118 L CA 0.033 54.898 54.840 0.041 0.000 0.836 118 L CB 1.116 43.190 42.059 0.025 0.000 1.221 118 L HN 0.548 nan 8.230 nan 0.000 0.418 119 I N 3.789 124.422 120.570 0.105 0.000 2.371 119 I HA 0.206 4.380 4.170 0.007 0.000 0.290 119 I C 0.826 177.048 176.117 0.174 0.000 1.028 119 I CA -0.240 61.144 61.300 0.141 0.000 1.345 119 I CB 1.501 39.591 38.000 0.150 0.000 1.407 119 I HN 0.781 nan 8.210 nan 0.000 0.501 120 S N 5.320 121.140 115.700 0.201 0.000 3.122 120 S HA 0.634 5.108 4.470 0.007 0.000 0.249 120 S C 0.037 174.786 174.600 0.247 0.000 1.334 120 S CA -0.284 58.105 58.200 0.314 0.000 1.251 120 S CB -0.354 63.033 63.200 0.313 0.000 1.034 120 S HN 0.785 nan 8.310 nan 0.000 0.478 121 A N 0.911 123.852 122.820 0.201 0.000 2.549 121 A HA 0.704 5.028 4.320 0.007 0.000 0.291 121 A C -3.339 174.310 177.584 0.107 0.000 1.034 121 A CA -1.461 50.632 52.037 0.092 0.000 0.655 121 A CB -0.024 18.996 19.000 0.032 0.000 1.299 121 A HN 0.308 nan 8.150 nan 0.000 0.427 122 P HA 0.411 nan 4.420 nan 0.000 0.266 122 P C -0.450 176.887 177.300 0.062 0.000 1.195 122 P CA 0.565 63.704 63.100 0.065 0.000 0.768 122 P CB 0.782 32.506 31.700 0.040 0.000 0.838 123 A N 1.682 124.542 122.820 0.066 0.000 2.455 123 A HA 0.641 4.965 4.320 0.007 0.000 0.300 123 A C -0.027 177.591 177.584 0.058 0.000 1.040 123 A CA -0.460 51.618 52.037 0.069 0.000 0.697 123 A CB 0.771 19.826 19.000 0.092 0.000 1.265 123 A HN 0.526 nan 8.150 nan 0.000 0.407 124 T N -0.039 114.546 114.554 0.051 0.000 2.828 124 T HA 0.711 5.065 4.350 0.007 0.000 0.290 124 T C 0.822 175.551 174.700 0.047 0.000 1.019 124 T CA 0.397 62.522 62.100 0.042 0.000 1.031 124 T CB 1.088 69.977 68.868 0.035 0.000 1.001 124 T HN 2.650 nan 8.240 nan 0.000 0.531 125 G N 0.655 109.478 108.800 0.040 0.000 2.610 125 G HA2 -0.077 3.887 3.960 0.007 0.000 0.304 125 G HA3 -0.077 3.887 3.960 0.007 0.000 0.304 125 G C -0.618 174.305 174.900 0.039 0.000 1.309 125 G CA -0.230 44.894 45.100 0.040 0.000 0.906 125 G HN 0.944 nan 8.290 nan 0.000 0.521 126 D N 0.603 121.026 120.400 0.039 0.000 2.801 126 D HA 0.442 5.087 4.640 0.007 0.000 0.232 126 D C 0.460 176.784 176.300 0.039 0.000 1.128 126 D CA 0.134 54.154 54.000 0.035 0.000 1.003 126 D CB -0.846 39.973 40.800 0.031 0.000 1.110 126 D HN 0.815 nan 8.370 nan 0.000 0.477 127 L N -1.749 119.499 121.223 0.042 0.000 2.359 127 L HA 0.660 5.004 4.340 0.007 0.000 0.256 127 L C -0.233 176.664 176.870 0.044 0.000 1.026 127 L CA -1.269 53.599 54.840 0.047 0.000 0.828 127 L CB 0.742 42.836 42.059 0.059 0.000 1.406 127 L HN -0.318 nan 8.230 nan 0.000 0.413 128 K N -0.212 120.216 120.400 0.047 0.000 2.185 128 K HA 0.688 5.012 4.320 0.007 0.000 0.271 128 K C -0.706 175.926 176.600 0.053 0.000 1.013 128 K CA -0.373 55.941 56.287 0.044 0.000 0.943 128 K CB 1.042 33.569 32.500 0.045 0.000 0.998 128 K HN 0.742 nan 8.250 nan 0.000 0.468 129 T N 3.050 117.632 114.554 0.047 0.000 2.809 129 T HA 0.425 4.779 4.350 0.007 0.000 0.284 129 T C -0.598 174.131 174.700 0.049 0.000 0.992 129 T CA -0.685 61.448 62.100 0.056 0.000 0.957 129 T CB 0.510 69.408 68.868 0.050 0.000 0.942 129 T HN 0.254 nan 8.240 nan 0.000 0.439 130 I N 3.659 124.269 120.570 0.066 0.000 2.406 130 I HA 0.440 4.614 4.170 0.007 0.000 0.290 130 I C -0.285 175.875 176.117 0.071 0.000 0.999 130 I CA -1.024 60.315 61.300 0.065 0.000 1.124 130 I CB 1.668 39.726 38.000 0.098 0.000 1.289 130 I HN 0.302 nan 8.210 nan 0.000 0.441 131 V N 6.749 126.693 119.914 0.050 0.000 2.357 131 V HA 0.282 4.406 4.120 0.007 0.000 0.284 131 V C -0.039 176.106 176.094 0.086 0.000 1.018 131 V CA -0.760 61.577 62.300 0.062 0.000 0.841 131 V CB 1.495 33.331 31.823 0.022 0.000 0.991 131 V HN 0.495 nan 8.190 nan 0.000 0.437 132 F N 6.021 125.973 119.950 0.003 0.000 2.607 132 F HA 0.141 4.671 4.527 0.006 0.000 0.374 132 F C 1.448 177.303 175.800 0.091 0.000 1.104 132 F CA 0.943 58.956 58.000 0.022 0.000 1.296 132 F CB 0.156 39.092 39.000 -0.107 0.000 1.085 132 F HN 0.745 nan 8.300 nan 0.000 0.584 133 N N 2.266 120.833 118.700 -0.222 0.000 2.948 133 N HA -0.211 4.533 4.740 0.007 0.000 0.239 133 N C 0.682 176.135 175.510 -0.095 0.000 0.954 133 N CA 1.509 54.516 53.050 -0.073 0.000 0.941 133 N CB -1.098 37.467 38.487 0.130 0.000 1.101 133 N HN 0.726 nan 8.380 nan 0.000 0.579 134 T N -0.852 113.628 114.554 -0.123 0.000 3.058 134 T HA 0.101 4.455 4.350 0.007 0.000 0.247 134 T C 1.089 175.664 174.700 -0.208 0.000 0.987 134 T CA 0.903 62.913 62.100 -0.150 0.000 1.062 134 T CB 0.255 69.056 68.868 -0.112 0.000 1.048 134 T HN 0.446 nan 8.240 nan 0.000 0.468 135 N N 1.031 119.597 118.700 -0.223 0.000 2.286 135 N HA -0.032 4.712 4.740 0.007 0.000 0.245 135 N C 0.840 176.199 175.510 -0.251 0.000 1.363 135 N CA -0.189 52.723 53.050 -0.231 0.000 0.822 135 N CB -0.766 37.648 38.487 -0.122 0.000 1.345 135 N HN 0.543 nan 8.380 nan 0.000 0.494 136 H N 0.017 118.896 119.070 -0.319 0.000 2.521 136 H HA 0.075 4.635 4.556 0.006 0.000 0.286 136 H C 0.408 175.578 175.328 -0.265 0.000 1.034 136 H CA 0.590 56.431 56.048 -0.344 0.000 1.278 136 H CB 0.104 29.432 29.762 -0.723 0.000 1.386 136 H HN 0.188 nan 8.280 nan 0.000 0.567 137 Q N 0.993 120.428 119.800 -0.610 0.000 2.437 137 Q HA -0.062 4.282 4.340 0.007 0.000 0.210 137 Q C 1.352 177.306 176.000 -0.076 0.000 0.972 137 Q CA 0.495 56.123 55.803 -0.291 0.000 0.903 137 Q CB 0.038 28.561 28.738 -0.360 0.000 0.967 137 Q HN 0.719 nan 8.270 nan 0.000 0.486 138 E N 0.401 120.558 120.200 -0.072 0.000 2.418 138 E HA 0.012 4.366 4.350 0.007 0.000 0.197 138 E C 0.039 176.665 176.600 0.044 0.000 1.026 138 E CA -0.015 56.376 56.400 -0.015 0.000 0.862 138 E CB 0.206 29.893 29.700 -0.021 0.000 0.799 138 E HN 0.281 nan 8.360 nan 0.000 0.518 139 L N 1.802 123.092 121.223 0.111 0.000 2.319 139 L HA 0.047 4.391 4.340 0.007 0.000 0.280 139 L C 0.648 177.593 176.870 0.125 0.000 1.099 139 L CA -0.360 54.568 54.840 0.147 0.000 0.828 139 L CB 0.710 42.915 42.059 0.244 0.000 1.150 139 L HN 0.053 nan 8.230 nan 0.000 0.442 140 D N 0.277 120.717 120.400 0.066 0.000 2.407 140 D HA 0.136 4.780 4.640 0.007 0.000 0.208 140 D C 1.232 177.537 176.300 0.009 0.000 1.083 140 D CA 0.471 54.492 54.000 0.035 0.000 0.844 140 D CB 0.812 41.626 40.800 0.024 0.000 0.967 140 D HN 0.669 nan 8.370 nan 0.000 0.506 141 G N 0.243 109.050 108.800 0.011 0.000 2.195 141 G HA2 -0.340 3.624 3.960 0.007 0.000 0.246 141 G HA3 -0.340 3.624 3.960 0.007 0.000 0.246 141 G C 1.180 176.079 174.900 -0.001 0.000 0.984 141 G CA 0.630 45.723 45.100 -0.011 0.000 0.633 141 G HN 0.728 nan 8.290 nan 0.000 0.525 142 S N -0.154 115.552 115.700 0.009 0.000 2.558 142 S HA 0.356 4.830 4.470 0.007 0.000 0.217 142 S C 0.614 175.225 174.600 0.019 0.000 0.975 142 S CA 0.780 58.986 58.200 0.011 0.000 0.912 142 S CB 0.369 63.576 63.200 0.012 0.000 0.776 142 S HN 0.510 nan 8.310 nan 0.000 0.526 143 E N 1.524 121.740 120.200 0.026 0.000 2.413 143 E HA 0.235 4.589 4.350 0.007 0.000 0.263 143 E C 0.919 177.538 176.600 0.033 0.000 1.015 143 E CA 0.440 56.861 56.400 0.035 0.000 0.916 143 E CB 0.723 30.451 29.700 0.047 0.000 0.947 143 E HN 0.245 nan 8.360 nan 0.000 0.440 144 T N 1.067 115.644 114.554 0.039 0.000 3.026 144 T HA 0.164 4.519 4.350 0.007 0.000 0.245 144 T C -0.033 174.698 174.700 0.051 0.000 1.004 144 T CA 0.050 62.174 62.100 0.040 0.000 1.069 144 T CB 0.513 69.406 68.868 0.042 0.000 1.005 144 T HN 0.164 nan 8.240 nan 0.000 0.472 145 V N 2.647 122.596 119.914 0.060 0.000 2.531 145 V HA 0.705 4.829 4.120 0.007 0.000 0.301 145 V C -0.801 175.336 176.094 0.071 0.000 1.034 145 V CA -0.866 61.477 62.300 0.073 0.000 0.865 145 V CB 1.766 33.642 31.823 0.089 0.000 0.995 145 V HN 0.144 nan 8.190 nan 0.000 0.424 146 V N 2.502 122.460 119.914 0.074 0.000 2.823 146 V HA 0.640 4.764 4.120 0.007 0.000 0.312 146 V C -0.028 176.119 176.094 0.088 0.000 1.072 146 V CA -0.585 61.761 62.300 0.077 0.000 0.937 146 V CB 2.317 34.186 31.823 0.078 0.000 1.013 146 V HN 0.854 nan 8.190 nan 0.000 0.430 147 S N 1.558 117.313 115.700 0.091 0.000 2.489 147 S HA 0.551 5.025 4.470 0.007 0.000 0.291 147 S C 0.995 175.663 174.600 0.114 0.000 1.151 147 S CA 0.166 58.430 58.200 0.107 0.000 1.082 147 S CB 1.375 64.636 63.200 0.101 0.000 1.019 147 S HN 1.136 nan 8.310 nan 0.000 0.492 148 G N 2.606 111.493 108.800 0.144 0.000 3.181 148 G HA2 0.487 4.451 3.960 0.007 0.000 0.219 148 G HA3 0.487 4.451 3.960 0.007 0.000 0.219 148 G C 0.798 175.829 174.900 0.218 0.000 1.182 148 G CA 0.403 45.582 45.100 0.131 0.000 0.791 148 G HN 1.575 nan 8.290 nan 0.000 0.537 149 A N -0.458 122.489 122.820 0.212 0.000 6.088 149 A HA 0.066 4.390 4.320 0.007 0.000 0.261 149 A C 0.913 178.673 177.584 0.295 0.000 2.138 149 A CA 0.893 53.053 52.037 0.205 0.000 0.708 149 A CB -1.618 17.474 19.000 0.153 0.000 1.068 149 A HN 1.964 nan 8.150 nan 0.000 0.364 150 S N -1.364 114.448 115.700 0.187 0.000 2.739 150 S HA 0.709 5.183 4.470 0.007 0.000 0.306 150 S C 1.292 175.946 174.600 0.090 0.000 1.115 150 S CA 0.639 58.847 58.200 0.013 0.000 0.985 150 S CB 1.499 64.686 63.200 -0.022 0.000 1.133 150 S HN 2.418 nan 8.310 nan 0.000 0.541 151 S N 0.604 116.246 115.700 -0.097 0.000 2.356 151 S HA -0.137 4.338 4.470 0.007 0.000 0.223 151 S C 1.705 176.287 174.600 -0.030 0.000 1.032 151 S CA 1.682 59.974 58.200 0.154 0.000 1.005 151 S CB -1.815 61.530 63.200 0.242 0.000 0.867 151 S HN 0.803 nan 8.310 nan 0.000 0.449 152 T N 2.094 116.603 114.554 -0.075 0.000 2.788 152 T HA -0.076 4.278 4.350 0.007 0.000 0.268 152 T C 1.969 176.532 174.700 -0.229 0.000 1.044 152 T CA 1.884 63.815 62.100 -0.282 0.000 1.139 152 T CB -1.036 67.797 68.868 -0.059 0.000 0.867 152 T HN 0.582 nan 8.240 nan 0.000 0.454 153 T N 2.430 116.934 114.554 -0.083 0.000 2.746 153 T HA -0.084 4.270 4.350 0.007 0.000 0.267 153 T C 2.000 176.668 174.700 -0.054 0.000 1.039 153 T CA 0.855 62.928 62.100 -0.045 0.000 1.142 153 T CB -0.351 68.527 68.868 0.016 0.000 0.866 153 T HN 0.417 nan 8.240 nan 0.000 0.444 154 N N 1.305 120.002 118.700 -0.006 0.000 2.223 154 N HA -0.098 4.646 4.740 0.007 0.000 0.185 154 N C 2.167 177.634 175.510 -0.071 0.000 1.016 154 N CA 1.569 54.626 53.050 0.010 0.000 0.863 154 N CB -0.163 38.398 38.487 0.124 0.000 0.983 154 N HN 0.514 nan 8.380 nan 0.000 0.429 155 S N 0.263 115.819 115.700 -0.239 0.000 2.461 155 S HA -0.022 4.452 4.470 0.007 0.000 0.228 155 S C 1.828 176.328 174.600 -0.167 0.000 1.005 155 S CA 0.252 58.284 58.200 -0.279 0.000 0.942 155 S CB -0.010 62.673 63.200 -0.861 0.000 0.776 155 S HN 0.231 nan 8.310 nan 0.000 0.514 156 L N 0.948 122.068 121.223 -0.173 0.000 2.388 156 L HA 0.560 4.904 4.340 0.007 0.000 0.209 156 L C 2.514 179.307 176.870 -0.128 0.000 1.061 156 L CA 1.078 55.846 54.840 -0.120 0.000 0.834 156 L CB -0.862 41.135 42.059 -0.104 0.000 1.029 156 L HN 0.220 nan 8.230 nan 0.000 0.473 157 A N 1.483 124.225 122.820 -0.130 0.000 1.884 157 A HA -0.152 4.172 4.320 0.007 0.000 0.219 157 A C -0.122 177.329 177.584 -0.223 0.000 1.197 157 A CA 2.348 54.303 52.037 -0.137 0.000 0.637 157 A CB -2.309 16.630 19.000 -0.102 0.000 0.827 157 A HN 0.505 nan 8.150 nan 0.000 0.450 158 P HA -0.055 nan 4.420 nan 0.000 0.220 158 P C 1.505 178.388 177.300 -0.694 0.000 1.148 158 P CA 1.333 64.040 63.100 -0.654 0.000 0.803 158 P CB -0.199 30.830 31.700 -1.119 0.000 0.782 159 V N 0.686 120.324 119.914 -0.459 0.000 2.407 159 V HA -0.117 4.007 4.120 0.007 0.000 0.245 159 V C 2.798 178.864 176.094 -0.046 0.000 1.041 159 V CA 2.020 64.248 62.300 -0.120 0.000 1.040 159 V CB -1.670 30.210 31.823 0.096 0.000 0.671 159 V HN 0.083 nan 8.190 nan 0.000 0.455 160 A N 0.144 122.924 122.820 -0.067 0.000 1.930 160 A HA -0.218 4.106 4.320 0.007 0.000 0.217 160 A C 2.280 179.841 177.584 -0.038 0.000 1.175 160 A CA 2.018 54.037 52.037 -0.030 0.000 0.627 160 A CB -0.437 18.542 19.000 -0.034 0.000 0.815 160 A HN 0.520 nan 8.150 nan 0.000 0.443 161 K N -0.294 120.055 120.400 -0.085 0.000 2.063 161 K HA -0.105 4.219 4.320 0.007 0.000 0.208 161 K C 1.681 178.246 176.600 -0.057 0.000 1.048 161 K CA 1.752 57.991 56.287 -0.081 0.000 0.928 161 K CB -0.286 32.145 32.500 -0.115 0.000 0.713 161 K HN 0.187 nan 8.250 nan 0.000 0.442 162 V N 1.226 121.111 119.914 -0.047 0.000 2.427 162 V HA -0.205 3.919 4.120 0.007 0.000 0.248 162 V C 2.210 178.325 176.094 0.035 0.000 1.051 162 V CA 1.484 63.776 62.300 -0.013 0.000 1.048 162 V CB -0.309 31.535 31.823 0.036 0.000 0.666 162 V HN 0.316 nan 8.190 nan 0.000 0.456 163 L N 0.176 121.465 121.223 0.110 0.000 2.027 163 L HA -0.180 4.165 4.340 0.007 0.000 0.206 163 L C 2.425 179.395 176.870 0.167 0.000 1.074 163 L CA 2.124 57.115 54.840 0.252 0.000 0.745 163 L CB -0.685 41.483 42.059 0.180 0.000 0.898 163 L HN 0.424 nan 8.230 nan 0.000 0.433 164 N N -0.098 118.638 118.700 0.061 0.000 2.142 164 N HA -0.199 4.545 4.740 0.007 0.000 0.186 164 N C 1.476 176.971 175.510 -0.024 0.000 1.023 164 N CA 1.501 54.565 53.050 0.023 0.000 0.852 164 N CB 0.035 38.522 38.487 -0.001 0.000 0.998 164 N HN 0.174 nan 8.380 nan 0.000 0.424 165 D N -0.097 120.265 120.400 -0.063 0.000 2.117 165 D HA -0.100 4.544 4.640 0.007 0.000 0.198 165 D C 0.962 177.152 176.300 -0.184 0.000 0.982 165 D CA 1.086 55.023 54.000 -0.105 0.000 0.828 165 D CB -0.310 40.425 40.800 -0.107 0.000 0.967 165 D HN 0.389 nan 8.370 nan 0.000 0.464 166 D N -1.266 118.943 120.400 -0.317 0.000 2.271 166 D HA 0.026 4.670 4.640 0.007 0.000 0.206 166 D C 1.166 176.946 176.300 -0.867 0.000 0.967 166 D CA 0.472 54.061 54.000 -0.686 0.000 0.867 166 D CB 0.019 40.193 40.800 -1.043 0.000 0.960 166 D HN 0.264 nan 8.370 nan 0.000 0.509 167 F N -0.421 119.521 119.950 -0.013 0.000 2.831 167 F HA 0.393 4.923 4.527 0.006 0.000 0.334 167 F C 0.992 176.787 175.800 -0.008 0.000 1.071 167 F CA -0.045 57.950 58.000 -0.008 0.000 1.172 167 F CB 0.567 39.565 39.000 -0.003 0.000 1.054 167 F HN -0.113 nan 8.300 nan 0.000 0.572 168 G N 2.307 111.175 108.800 0.114 0.000 3.399 168 G HA2 -0.125 3.839 3.960 0.007 0.000 0.685 168 G HA3 -0.125 3.839 3.960 0.007 0.000 0.685 168 G C -1.195 173.756 174.900 0.085 0.000 0.952 168 G CA -0.805 44.337 45.100 0.068 0.000 0.793 168 G HN 0.259 nan 8.290 nan 0.000 0.492 169 L N 4.502 125.758 121.223 0.056 0.000 2.255 169 L HA 0.619 4.963 4.340 0.007 0.000 0.289 169 L C 1.233 178.120 176.870 0.029 0.000 1.046 169 L CA -0.208 54.661 54.840 0.047 0.000 0.816 169 L CB 1.420 43.501 42.059 0.036 0.000 1.197 169 L HN 0.479 nan 8.230 nan 0.000 0.427 170 V N 3.886 123.816 119.914 0.027 0.000 2.239 170 V HA 0.022 4.146 4.120 0.007 0.000 0.242 170 V C 0.665 176.766 176.094 0.011 0.000 1.038 170 V CA 1.543 63.853 62.300 0.016 0.000 1.002 170 V CB -0.619 31.213 31.823 0.014 0.000 0.641 170 V HN 0.948 nan 8.190 nan 0.000 0.449 171 E N -1.361 118.845 120.200 0.010 0.000 2.396 171 E HA 0.561 4.915 4.350 0.007 0.000 0.280 171 E C -0.768 175.835 176.600 0.005 0.000 1.065 171 E CA -0.379 56.024 56.400 0.006 0.000 0.831 171 E CB 1.732 31.434 29.700 0.003 0.000 1.272 171 E HN 0.269 nan 8.360 nan 0.000 0.443 172 G N 0.966 109.768 108.800 0.002 0.000 2.703 172 G HA2 0.532 4.496 3.960 0.007 0.000 0.294 172 G HA3 0.532 4.496 3.960 0.007 0.000 0.294 172 G C -1.656 173.243 174.900 -0.002 0.000 1.451 172 G CA -0.837 44.263 45.100 0.001 0.000 0.869 172 G HN 0.362 nan 8.290 nan 0.000 0.516 173 L N 1.631 122.852 121.223 -0.004 0.000 2.346 173 L HA 0.664 5.008 4.340 0.007 0.000 0.276 173 L C 0.010 176.876 176.870 -0.007 0.000 1.006 173 L CA -0.811 54.026 54.840 -0.005 0.000 0.817 173 L CB 2.325 44.381 42.059 -0.006 0.000 1.272 173 L HN 0.458 nan 8.230 nan 0.000 0.421 174 M N 1.984 121.580 119.600 -0.007 0.000 2.436 174 M HA 0.487 4.971 4.480 0.007 0.000 0.331 174 M C -1.206 175.089 176.300 -0.008 0.000 1.135 174 M CA -0.136 55.159 55.300 -0.009 0.000 0.987 174 M CB 1.992 34.587 32.600 -0.009 0.000 1.687 174 M HN 0.495 nan 8.290 nan 0.000 0.445 175 T N 2.272 116.820 114.554 -0.010 0.000 2.879 175 T HA 0.326 4.680 4.350 0.007 0.000 0.290 175 T C -0.883 173.818 174.700 0.001 0.000 0.993 175 T CA -0.334 61.763 62.100 -0.006 0.000 0.975 175 T CB 1.534 70.394 68.868 -0.013 0.000 0.981 175 T HN 0.708 nan 8.240 nan 0.000 0.439 176 T N 3.772 118.340 114.554 0.024 0.000 2.758 176 T HA 0.607 4.961 4.350 0.007 0.000 0.285 176 T C -0.359 174.367 174.700 0.043 0.000 0.981 176 T CA -0.589 61.547 62.100 0.060 0.000 0.965 176 T CB -0.128 68.814 68.868 0.123 0.000 0.927 176 T HN 0.386 nan 8.240 nan 0.000 0.448 177 I N 6.417 126.999 120.570 0.021 0.000 2.291 177 I HA 0.374 4.548 4.170 0.007 0.000 0.290 177 I C 0.484 176.603 176.117 0.004 0.000 1.050 177 I CA -0.386 60.917 61.300 0.006 0.000 1.245 177 I CB 0.620 38.609 38.000 -0.018 0.000 1.405 177 I HN 0.470 nan 8.210 nan 0.000 0.478 178 N N 4.201 122.909 118.700 0.013 0.000 2.319 178 N HA 0.631 5.375 4.740 0.007 0.000 0.305 178 N C -0.534 174.967 175.510 -0.016 0.000 1.103 178 N CA -0.460 52.585 53.050 -0.008 0.000 0.815 178 N CB 2.366 40.875 38.487 0.036 0.000 1.288 178 N HN 0.570 nan 8.380 nan 0.000 0.493 179 A N 1.927 124.702 122.820 -0.075 0.000 2.425 179 A HA 0.236 4.560 4.320 0.007 0.000 0.242 179 A C -0.338 177.221 177.584 -0.043 0.000 1.077 179 A CA -0.209 51.765 52.037 -0.104 0.000 0.781 179 A CB -0.331 18.550 19.000 -0.199 0.000 1.020 179 A HN 0.650 nan 8.150 nan 0.000 0.494 180 Y N 0.564 120.861 120.300 -0.005 0.000 2.457 180 Y HA 0.507 5.060 4.550 0.005 0.000 0.341 180 Y C 0.671 176.574 175.900 0.006 0.000 1.240 180 Y CA -0.171 57.931 58.100 0.003 0.000 1.437 180 Y CB 0.207 38.672 38.460 0.007 0.000 1.328 180 Y HN 0.761 nan 8.280 nan 0.000 0.588 181 T N -1.267 113.408 114.554 0.201 0.000 2.858 181 T HA 0.512 4.866 4.350 0.007 0.000 0.285 181 T C 1.051 175.843 174.700 0.155 0.000 1.052 181 T CA -0.590 61.577 62.100 0.111 0.000 1.009 181 T CB 1.178 70.076 68.868 0.050 0.000 1.241 181 T HN 0.897 nan 8.240 nan 0.000 0.542 182 G N 0.066 108.928 108.800 0.103 0.000 2.535 182 G HA2 -0.069 3.895 3.960 0.007 0.000 0.218 182 G HA3 -0.069 3.895 3.960 0.007 0.000 0.218 182 G C 0.915 175.875 174.900 0.100 0.000 1.122 182 G CA 0.863 46.025 45.100 0.103 0.000 0.769 182 G HN 0.948 nan 8.290 nan 0.000 0.549 183 D N -0.380 120.083 120.400 0.104 0.000 2.358 183 D HA 0.061 4.706 4.640 0.007 0.000 0.224 183 D C 0.428 176.853 176.300 0.208 0.000 1.123 183 D CA -0.153 53.924 54.000 0.128 0.000 0.833 183 D CB 0.078 40.941 40.800 0.104 0.000 0.946 183 D HN 0.285 nan 8.370 nan 0.000 0.505 184 Q N 0.029 119.924 119.800 0.157 0.000 2.248 184 Q HA 0.354 4.698 4.340 0.007 0.000 0.263 184 Q C -0.528 175.531 176.000 0.099 0.000 1.007 184 Q CA -0.900 54.985 55.803 0.137 0.000 0.877 184 Q CB 1.437 30.232 28.738 0.094 0.000 1.315 184 Q HN 0.024 nan 8.270 nan 0.000 0.454 185 N N -0.004 118.742 118.700 0.076 0.000 2.509 185 N HA 0.157 4.901 4.740 0.007 0.000 0.287 185 N C 0.336 175.831 175.510 -0.024 0.000 1.121 185 N CA -0.041 53.033 53.050 0.039 0.000 0.977 185 N CB 1.449 39.968 38.487 0.054 0.000 1.167 185 N HN 0.505 nan 8.380 nan 0.000 0.476 186 T N 0.634 115.173 114.554 -0.024 0.000 2.674 186 T HA -0.073 4.281 4.350 0.007 0.000 0.265 186 T C 0.510 175.179 174.700 -0.052 0.000 1.039 186 T CA 1.363 63.432 62.100 -0.052 0.000 1.150 186 T CB 0.059 68.913 68.868 -0.023 0.000 0.864 186 T HN 0.391 nan 8.240 nan 0.000 0.427 187 Q N 1.172 120.957 119.800 -0.026 0.000 2.387 187 Q HA 0.292 4.636 4.340 0.007 0.000 0.273 187 Q C -1.194 174.800 176.000 -0.010 0.000 1.089 187 Q CA -0.698 55.092 55.803 -0.022 0.000 0.824 187 Q CB 1.242 29.972 28.738 -0.013 0.000 1.367 187 Q HN 0.231 nan 8.270 nan 0.000 0.443 188 D N 1.489 121.882 120.400 -0.010 0.000 2.570 188 D HA 0.252 4.896 4.640 0.007 0.000 0.243 188 D C -0.553 175.753 176.300 0.010 0.000 1.171 188 D CA 0.799 54.799 54.000 -0.001 0.000 0.879 188 D CB 0.279 41.076 40.800 -0.004 0.000 1.143 188 D HN 0.552 nan 8.370 nan 0.000 0.511 189 A N 3.683 126.517 122.820 0.024 0.000 2.608 189 A HA 0.580 4.904 4.320 0.007 0.000 0.292 189 A C -2.802 174.812 177.584 0.050 0.000 1.066 189 A CA -1.373 50.681 52.037 0.029 0.000 0.676 189 A CB 1.136 20.150 19.000 0.024 0.000 1.277 189 A HN 0.220 nan 8.150 nan 0.000 0.413 190 P HA 0.071 nan 4.420 nan 0.000 0.264 190 P C -0.796 176.560 177.300 0.093 0.000 1.179 190 P CA 0.589 63.726 63.100 0.062 0.000 0.763 190 P CB 0.138 31.860 31.700 0.037 0.000 0.806 191 H N 3.351 122.428 119.070 0.012 0.000 2.469 191 H HA 0.257 4.814 4.556 0.002 0.000 0.342 191 H C 1.220 176.561 175.328 0.021 0.000 1.115 191 H CA -0.586 55.471 56.048 0.016 0.000 1.204 191 H CB 1.197 30.966 29.762 0.012 0.000 1.492 191 H HN 0.318 nan 8.280 nan 0.000 0.499 192 R N 2.431 122.721 120.500 -0.349 0.000 2.119 192 R HA -0.169 4.175 4.340 0.007 0.000 0.246 192 R C 1.289 177.583 176.300 -0.011 0.000 1.146 192 R CA 1.900 57.900 56.100 -0.166 0.000 0.962 192 R CB 0.141 30.318 30.300 -0.205 0.000 0.863 192 R HN 0.533 nan 8.270 nan 0.000 0.442 193 K N -1.020 119.448 120.400 0.114 0.000 2.404 193 K HA 0.122 4.446 4.320 0.007 0.000 0.194 193 K C 0.772 177.507 176.600 0.225 0.000 1.023 193 K CA 0.484 56.899 56.287 0.213 0.000 1.094 193 K CB 0.963 33.614 32.500 0.253 0.000 0.841 193 K HN 0.391 nan 8.250 nan 0.000 0.523 194 G N 2.192 111.157 108.800 0.276 0.000 2.148 194 G HA2 -0.253 3.711 3.960 0.007 0.000 0.254 194 G HA3 -0.253 3.711 3.960 0.007 0.000 0.254 194 G C -0.425 174.513 174.900 0.064 0.000 0.981 194 G CA 0.139 45.320 45.100 0.135 0.000 0.670 194 G HN 0.397 nan 8.290 nan 0.000 0.528 195 D N 0.654 121.054 120.400 -0.001 0.000 2.338 195 D HA 0.218 4.862 4.640 0.007 0.000 0.255 195 D C 1.579 177.792 176.300 -0.146 0.000 1.237 195 D CA -0.153 53.753 54.000 -0.156 0.000 0.883 195 D CB 0.422 40.997 40.800 -0.375 0.000 1.087 195 D HN 0.379 nan 8.370 nan 0.000 0.485 196 K N 2.922 123.280 120.400 -0.070 0.000 2.515 196 K HA -0.058 4.266 4.320 0.007 0.000 0.196 196 K C 1.515 178.081 176.600 -0.057 0.000 1.038 196 K CA 0.521 56.782 56.287 -0.043 0.000 0.967 196 K CB 0.656 33.143 32.500 -0.022 0.000 0.780 196 K HN 0.347 nan 8.250 nan 0.000 0.483 197 R N 0.116 120.561 120.500 -0.091 0.000 2.142 197 R HA 0.136 4.480 4.340 0.007 0.000 0.204 197 R C 1.979 178.219 176.300 -0.099 0.000 1.059 197 R CA 0.157 56.211 56.100 -0.078 0.000 1.055 197 R CB 0.143 30.405 30.300 -0.062 0.000 0.976 197 R HN -0.007 nan 8.270 nan 0.000 0.483 198 R N 0.612 120.998 120.500 -0.190 0.000 2.328 198 R HA 0.033 4.377 4.340 0.007 0.000 0.207 198 R C 1.780 178.019 176.300 -0.102 0.000 1.056 198 R CA 0.831 56.806 56.100 -0.207 0.000 1.016 198 R CB -0.005 30.050 30.300 -0.409 0.000 0.872 198 R HN 0.160 nan 8.270 nan 0.000 0.471 199 A N 0.940 123.709 122.820 -0.083 0.000 2.119 199 A HA -0.011 4.313 4.320 0.007 0.000 0.217 199 A C 0.712 178.310 177.584 0.024 0.000 1.153 199 A CA 0.529 52.593 52.037 0.044 0.000 0.692 199 A CB 0.073 19.098 19.000 0.042 0.000 0.799 199 A HN 0.008 nan 8.150 nan 0.000 0.458 200 R N -0.381 120.113 120.500 -0.009 0.000 2.528 200 R HA 0.488 4.832 4.340 0.007 0.000 0.271 200 R C 0.298 176.579 176.300 -0.032 0.000 1.056 200 R CA 0.099 56.188 56.100 -0.018 0.000 1.117 200 R CB -0.057 30.228 30.300 -0.026 0.000 1.085 200 R HN 0.202 nan 8.270 nan 0.000 0.530 201 A N 1.601 124.396 122.820 -0.041 0.000 2.550 201 A HA 0.146 4.470 4.320 0.007 0.000 0.263 201 A C 1.418 178.933 177.584 -0.115 0.000 1.065 201 A CA 0.790 52.784 52.037 -0.072 0.000 0.786 201 A CB -0.280 18.683 19.000 -0.062 0.000 0.985 201 A HN 0.830 nan 8.150 nan 0.000 0.518 202 A N 3.243 125.952 122.820 -0.185 0.000 1.902 202 A HA 0.159 4.484 4.320 0.007 0.000 0.217 202 A C 1.978 179.317 177.584 -0.408 0.000 1.181 202 A CA 1.862 53.720 52.037 -0.298 0.000 0.623 202 A CB -0.352 18.383 19.000 -0.441 0.000 0.818 202 A HN 1.809 nan 8.150 nan 0.000 0.443 203 A N -1.102 121.456 122.820 -0.437 0.000 2.462 203 A HA 0.372 4.696 4.320 0.007 0.000 0.261 203 A C 0.713 178.225 177.584 -0.119 0.000 1.323 203 A CA 0.087 51.930 52.037 -0.324 0.000 0.913 203 A CB 0.052 18.866 19.000 -0.311 0.000 1.028 203 A HN 0.305 nan 8.150 nan 0.000 0.511 204 E N -0.271 119.871 120.200 -0.098 0.000 2.759 204 E HA 0.159 4.513 4.350 0.007 0.000 0.220 204 E C -1.117 175.464 176.600 -0.032 0.000 0.974 204 E CA -0.008 56.363 56.400 -0.049 0.000 1.148 204 E CB 0.119 29.791 29.700 -0.047 0.000 1.059 204 E HN 0.665 nan 8.360 nan 0.000 0.493 205 N N 0.175 118.857 118.700 -0.030 0.000 2.331 205 N HA 0.404 5.148 4.740 0.007 0.000 0.280 205 N C -0.991 174.520 175.510 0.001 0.000 1.155 205 N CA -0.543 52.497 53.050 -0.016 0.000 0.822 205 N CB 2.282 40.754 38.487 -0.026 0.000 1.619 205 N HN -0.130 nan 8.380 nan 0.000 0.476 206 I N 2.217 122.790 120.570 0.005 0.000 2.337 206 I HA 0.312 4.486 4.170 0.007 0.000 0.291 206 I C -0.477 175.643 176.117 0.004 0.000 1.046 206 I CA -0.082 61.225 61.300 0.012 0.000 1.324 206 I CB 0.348 38.354 38.000 0.010 0.000 1.409 206 I HN 0.334 nan 8.210 nan 0.000 0.494 207 I N 8.926 129.501 120.570 0.008 0.000 2.390 207 I HA 0.311 4.485 4.170 0.007 0.000 0.283 207 I C -2.324 173.793 176.117 -0.001 0.000 1.016 207 I CA -2.062 59.237 61.300 -0.002 0.000 1.151 207 I CB 1.398 39.395 38.000 -0.006 0.000 1.293 207 I HN 0.240 nan 8.210 nan 0.000 0.458 208 P HA 0.146 nan 4.420 nan 0.000 0.268 208 P C -0.842 176.451 177.300 -0.013 0.000 1.205 208 P CA -0.046 63.050 63.100 -0.006 0.000 0.771 208 P CB 0.651 32.346 31.700 -0.008 0.000 0.858 209 N N -0.489 118.206 118.700 -0.008 0.000 2.927 209 N HA 0.243 4.987 4.740 0.007 0.000 0.248 209 N C -1.023 174.483 175.510 -0.007 0.000 1.443 209 N CA -0.488 52.554 53.050 -0.014 0.000 0.870 209 N CB 1.623 40.100 38.487 -0.016 0.000 1.444 209 N HN 0.383 nan 8.380 nan 0.000 0.519 210 S N -0.365 115.329 115.700 -0.010 0.000 2.617 210 S HA 0.426 4.900 4.470 0.007 0.000 0.269 210 S C -0.027 174.573 174.600 0.001 0.000 1.292 210 S CA -0.272 57.925 58.200 -0.005 0.000 1.010 210 S CB 1.787 64.983 63.200 -0.007 0.000 0.944 210 S HN 0.465 nan 8.310 nan 0.000 0.536 211 T N 0.085 114.641 114.554 0.004 0.000 2.876 211 T HA 0.587 4.941 4.350 0.007 0.000 0.289 211 T C 1.287 175.989 174.700 0.003 0.000 1.014 211 T CA -0.092 62.013 62.100 0.007 0.000 0.986 211 T CB 0.952 69.829 68.868 0.014 0.000 1.021 211 T HN 0.770 nan 8.240 nan 0.000 0.458 212 G N 2.503 111.305 108.800 0.003 0.000 2.453 212 G HA2 -0.035 3.929 3.960 0.007 0.000 0.215 212 G HA3 -0.035 3.929 3.960 0.007 0.000 0.215 212 G C 1.842 176.743 174.900 0.002 0.000 1.201 212 G CA 1.175 46.277 45.100 0.003 0.000 0.784 212 G HN 1.083 nan 8.290 nan 0.000 0.545 213 A N 1.550 124.370 122.820 -0.002 0.000 1.916 213 A HA -0.165 4.159 4.320 0.007 0.000 0.224 213 A C 2.860 180.438 177.584 -0.010 0.000 1.366 213 A CA 3.549 55.580 52.037 -0.011 0.000 0.692 213 A CB -1.381 17.605 19.000 -0.024 0.000 0.841 213 A HN 1.433 nan 8.150 nan 0.000 0.480 214 A N -2.107 120.708 122.820 -0.007 0.000 1.997 214 A HA -0.328 3.996 4.320 0.007 0.000 0.226 214 A C 1.938 179.519 177.584 -0.005 0.000 1.327 214 A CA 2.774 54.807 52.037 -0.006 0.000 0.693 214 A CB -0.336 18.662 19.000 -0.003 0.000 0.832 214 A HN 0.547 nan 8.150 nan 0.000 0.497 215 K N -3.353 117.046 120.400 -0.002 0.000 2.562 215 K HA 0.395 4.719 4.320 0.007 0.000 0.218 215 K C 1.758 178.359 176.600 0.003 0.000 1.374 215 K CA 0.686 56.973 56.287 -0.000 0.000 0.996 215 K CB -0.343 32.158 32.500 0.001 0.000 1.127 215 K HN 0.396 nan 8.250 nan 0.000 0.603 216 A N 1.713 124.537 122.820 0.006 0.000 2.042 216 A HA -0.197 4.127 4.320 0.007 0.000 0.222 216 A C 2.060 179.647 177.584 0.005 0.000 1.167 216 A CA 1.446 53.489 52.037 0.012 0.000 0.649 216 A CB -0.498 18.514 19.000 0.020 0.000 0.809 216 A HN 0.199 nan 8.150 nan 0.000 0.457 217 I N 0.144 120.711 120.570 -0.005 0.000 2.264 217 I HA -0.162 4.012 4.170 0.007 0.000 0.248 217 I C 2.300 178.409 176.117 -0.013 0.000 1.111 217 I CA 1.515 62.807 61.300 -0.014 0.000 1.382 217 I CB -0.649 37.339 38.000 -0.021 0.000 1.060 217 I HN 0.234 nan 8.210 nan 0.000 0.418 218 G N -0.416 108.379 108.800 -0.008 0.000 2.443 218 G HA2 -0.215 3.749 3.960 0.007 0.000 0.219 218 G HA3 -0.215 3.749 3.960 0.007 0.000 0.219 218 G C 1.744 176.640 174.900 -0.007 0.000 1.131 218 G CA 0.444 45.539 45.100 -0.008 0.000 0.775 218 G HN 0.373 nan 8.290 nan 0.000 0.547 219 K N -0.253 120.145 120.400 -0.002 0.000 2.296 219 K HA 0.121 4.445 4.320 0.007 0.000 0.200 219 K C 2.224 178.821 176.600 -0.005 0.000 1.048 219 K CA 0.365 56.653 56.287 0.001 0.000 0.966 219 K CB 0.234 32.741 32.500 0.012 0.000 0.754 219 K HN 0.250 nan 8.250 nan 0.000 0.466 220 V N 0.867 120.774 119.914 -0.011 0.000 2.672 220 V HA 0.043 4.167 4.120 0.007 0.000 0.242 220 V C 1.012 177.083 176.094 -0.038 0.000 1.059 220 V CA 0.790 63.077 62.300 -0.022 0.000 1.081 220 V CB 0.199 32.010 31.823 -0.021 0.000 0.752 220 V HN 0.148 nan 8.190 nan 0.000 0.472 221 I N 1.057 121.605 120.570 -0.036 0.000 2.620 221 I HA 0.234 4.408 4.170 0.007 0.000 0.280 221 I C -1.848 174.251 176.117 -0.031 0.000 1.143 221 I CA -1.524 59.751 61.300 -0.042 0.000 1.163 221 I CB 1.296 39.267 38.000 -0.047 0.000 1.461 221 I HN 0.128 nan 8.210 nan 0.000 0.530 222 P HA -0.263 nan 4.420 nan 0.000 0.218 222 P C 1.451 178.740 177.300 -0.018 0.000 1.154 222 P CA 1.403 64.491 63.100 -0.020 0.000 0.872 222 P CB 0.070 31.758 31.700 -0.020 0.000 0.790 223 E N 0.578 120.765 120.200 -0.022 0.000 2.472 223 E HA -0.146 4.208 4.350 0.007 0.000 0.200 223 E C 1.357 177.948 176.600 -0.015 0.000 1.046 223 E CA 0.934 57.323 56.400 -0.019 0.000 0.871 223 E CB -0.881 28.805 29.700 -0.023 0.000 0.806 223 E HN 0.442 nan 8.360 nan 0.000 0.533 224 I N -1.718 118.842 120.570 -0.016 0.000 3.936 224 I HA 0.307 4.481 4.170 0.007 0.000 0.330 224 I C -0.055 176.056 176.117 -0.009 0.000 1.509 224 I CA -0.832 60.462 61.300 -0.011 0.000 1.126 224 I CB 0.205 38.198 38.000 -0.011 0.000 1.115 224 I HN -0.326 nan 8.210 nan 0.000 0.424 225 D N 2.732 123.127 120.400 -0.010 0.000 2.583 225 D HA 0.146 4.790 4.640 0.007 0.000 0.232 225 D C 1.617 177.914 176.300 -0.005 0.000 1.128 225 D CA 2.025 56.021 54.000 -0.007 0.000 0.859 225 D CB 0.836 41.632 40.800 -0.006 0.000 1.169 225 D HN 0.597 nan 8.370 nan 0.000 0.481 226 G N 3.815 112.613 108.800 -0.004 0.000 2.196 226 G HA2 -0.397 3.567 3.960 0.007 0.000 0.268 226 G HA3 -0.397 3.567 3.960 0.007 0.000 0.268 226 G C 1.140 176.038 174.900 -0.002 0.000 0.975 226 G CA 0.868 45.967 45.100 -0.002 0.000 0.648 226 G HN 0.612 nan 8.290 nan 0.000 0.538 227 K N -0.744 119.654 120.400 -0.002 0.000 2.418 227 K HA 0.362 4.686 4.320 0.007 0.000 0.195 227 K C 0.835 177.434 176.600 -0.001 0.000 1.035 227 K CA 0.328 56.615 56.287 -0.001 0.000 1.003 227 K CB 0.203 32.703 32.500 0.000 0.000 0.793 227 K HN 0.419 nan 8.250 nan 0.000 0.494 228 L N 0.414 121.635 121.223 -0.003 0.000 2.362 228 L HA 0.412 4.756 4.340 0.007 0.000 0.271 228 L C -0.712 176.155 176.870 -0.004 0.000 1.002 228 L CA -0.911 53.927 54.840 -0.004 0.000 0.818 228 L CB 1.756 43.811 42.059 -0.007 0.000 1.298 228 L HN -0.119 nan 8.230 nan 0.000 0.420 229 D N -0.069 120.329 120.400 -0.004 0.000 2.664 229 D HA 0.853 5.497 4.640 0.007 0.000 0.292 229 D C -0.615 175.683 176.300 -0.004 0.000 1.214 229 D CA 0.235 54.233 54.000 -0.004 0.000 0.932 229 D CB 2.752 43.550 40.800 -0.003 0.000 1.420 229 D HN 0.742 nan 8.370 nan 0.000 0.471 230 G N -1.611 107.187 108.800 -0.003 0.000 2.359 230 G HA2 0.537 4.501 3.960 0.007 0.000 0.293 230 G HA3 0.537 4.501 3.960 0.007 0.000 0.293 230 G C -0.792 174.107 174.900 -0.001 0.000 1.300 230 G CA 0.040 45.138 45.100 -0.003 0.000 0.888 230 G HN 0.744 nan 8.290 nan 0.000 0.541 231 G N -1.543 107.258 108.800 0.001 0.000 2.870 231 G HA2 1.015 4.979 3.960 0.007 0.000 0.299 231 G HA3 1.015 4.979 3.960 0.007 0.000 0.299 231 G C -0.644 174.263 174.900 0.011 0.000 1.324 231 G CA 0.462 45.565 45.100 0.004 0.000 0.808 231 G HN 2.030 nan 8.290 nan 0.000 0.535 232 A N -0.827 122.001 122.820 0.013 0.000 2.354 232 A HA 0.809 5.133 4.320 0.007 0.000 0.321 232 A C -1.054 176.539 177.584 0.016 0.000 1.125 232 A CA -0.560 51.491 52.037 0.023 0.000 0.799 232 A CB 1.922 20.941 19.000 0.031 0.000 1.293 232 A HN 0.340 nan 8.150 nan 0.000 0.452 233 Q N 1.743 121.555 119.800 0.020 0.000 2.363 233 Q HA 0.307 4.651 4.340 0.007 0.000 0.265 233 Q C -0.935 175.082 176.000 0.029 0.000 1.032 233 Q CA -0.384 55.430 55.803 0.018 0.000 0.746 233 Q CB 1.642 30.387 28.738 0.012 0.000 1.237 233 Q HN 0.652 nan 8.270 nan 0.000 0.475 234 R N 1.349 121.870 120.500 0.035 0.000 2.298 234 R HA 0.415 4.759 4.340 0.007 0.000 0.310 234 R C 0.328 176.671 176.300 0.072 0.000 1.068 234 R CA -0.240 55.896 56.100 0.059 0.000 0.957 234 R CB 0.649 30.989 30.300 0.067 0.000 1.003 234 R HN 0.432 nan 8.270 nan 0.000 0.454 235 V N 0.513 120.485 119.914 0.096 0.000 3.001 235 V HA 0.512 4.636 4.120 0.007 0.000 0.314 235 V C -2.470 173.744 176.094 0.199 0.000 1.099 235 V CA -2.754 59.609 62.300 0.104 0.000 0.989 235 V CB 2.385 34.249 31.823 0.068 0.000 1.040 235 V HN 0.447 nan 8.190 nan 0.000 0.434 236 P HA 0.189 nan 4.420 nan 0.000 0.246 236 P C -0.270 177.186 177.300 0.261 0.000 1.675 236 P CA 0.360 63.633 63.100 0.288 0.000 0.908 236 P CB -0.483 31.294 31.700 0.127 0.000 1.890 237 V N -3.255 116.756 119.914 0.162 0.000 2.628 237 V HA 0.762 4.886 4.120 0.007 0.000 0.306 237 V C 1.104 177.000 176.094 -0.331 0.000 1.045 237 V CA -0.775 61.520 62.300 -0.008 0.000 0.905 237 V CB 1.633 33.441 31.823 -0.025 0.000 0.997 237 V HN 0.005 nan 8.190 nan 0.000 0.436 238 A N 2.463 125.056 122.820 -0.379 0.000 2.067 238 A HA 0.401 4.725 4.320 0.007 0.000 0.217 238 A C 1.134 178.464 177.584 -0.422 0.000 1.156 238 A CA 1.430 53.066 52.037 -0.667 0.000 0.683 238 A CB -0.131 18.667 19.000 -0.337 0.000 0.808 238 A HN 1.118 nan 8.150 nan 0.000 0.455 239 T N -2.525 111.880 114.554 -0.248 0.000 2.830 239 T HA 0.534 4.888 4.350 0.007 0.000 0.322 239 T C -0.763 173.860 174.700 -0.129 0.000 1.501 239 T CA 0.638 62.633 62.100 -0.175 0.000 1.036 239 T CB 1.270 70.065 68.868 -0.122 0.000 1.379 239 T HN 1.894 nan 8.240 nan 0.000 0.493 240 G N 1.817 110.540 108.800 -0.130 0.000 3.055 240 G HA2 0.286 4.250 3.960 0.007 0.000 0.686 240 G HA3 0.286 4.250 3.960 0.007 0.000 0.686 240 G C -0.644 174.176 174.900 -0.133 0.000 1.087 240 G CA -0.115 44.922 45.100 -0.105 0.000 0.779 240 G HN 0.931 nan 8.290 nan 0.000 0.599 241 S N -0.189 115.372 115.700 -0.232 0.000 2.705 241 S HA 0.889 5.363 4.470 0.007 0.000 0.280 241 S C -1.090 173.425 174.600 -0.142 0.000 1.174 241 S CA -0.584 57.413 58.200 -0.338 0.000 0.823 241 S CB 2.107 64.791 63.200 -0.859 0.000 1.162 241 S HN 1.887 nan 8.310 nan 0.000 0.487 242 L N 1.185 122.367 121.223 -0.068 0.000 2.543 242 L HA 0.611 4.955 4.340 0.007 0.000 0.265 242 L C -1.307 175.584 176.870 0.034 0.000 0.945 242 L CA 0.198 54.962 54.840 -0.126 0.000 0.869 242 L CB 2.007 43.713 42.059 -0.588 0.000 1.294 242 L HN 0.650 nan 8.230 nan 0.000 0.405 243 T N 3.834 118.431 114.554 0.072 0.000 2.758 243 T HA 0.444 4.798 4.350 0.007 0.000 0.285 243 T C -0.613 174.044 174.700 -0.071 0.000 0.981 243 T CA -0.348 61.770 62.100 0.031 0.000 0.965 243 T CB 0.838 69.708 68.868 0.004 0.000 0.927 243 T HN 0.546 nan 8.240 nan 0.000 0.448 244 E N 2.259 122.418 120.200 -0.067 0.000 2.175 244 E HA 0.483 4.837 4.350 0.007 0.000 0.278 244 E C -1.119 175.457 176.600 -0.040 0.000 0.969 244 E CA -0.857 55.496 56.400 -0.079 0.000 0.796 244 E CB 1.822 31.473 29.700 -0.082 0.000 1.104 244 E HN 0.215 nan 8.360 nan 0.000 0.395 245 L N 2.433 123.639 121.223 -0.027 0.000 2.381 245 L HA 0.374 4.718 4.340 0.007 0.000 0.274 245 L C -1.087 175.781 176.870 -0.004 0.000 0.988 245 L CA -0.185 54.651 54.840 -0.006 0.000 0.824 245 L CB 2.150 44.219 42.059 0.016 0.000 1.263 245 L HN 0.352 nan 8.230 nan 0.000 0.410 246 T N 4.990 119.540 114.554 -0.007 0.000 2.791 246 T HA 0.695 5.049 4.350 0.007 0.000 0.288 246 T C -0.605 174.092 174.700 -0.005 0.000 0.999 246 T CA -0.454 61.641 62.100 -0.009 0.000 0.952 246 T CB 1.135 69.995 68.868 -0.014 0.000 0.938 246 T HN 0.545 nan 8.240 nan 0.000 0.444 247 V N 0.775 120.686 119.914 -0.005 0.000 3.040 247 V HA 0.899 5.023 4.120 0.007 0.000 0.312 247 V C -0.712 175.377 176.094 -0.009 0.000 1.115 247 V CA -1.015 61.284 62.300 -0.002 0.000 0.998 247 V CB 2.012 33.840 31.823 0.008 0.000 1.042 247 V HN 0.524 nan 8.190 nan 0.000 0.433 248 V N 4.006 123.918 119.914 -0.002 0.000 2.417 248 V HA 0.551 4.675 4.120 0.007 0.000 0.291 248 V C -0.032 176.067 176.094 0.008 0.000 1.024 248 V CA -0.307 61.991 62.300 -0.003 0.000 0.861 248 V CB 1.206 33.029 31.823 -0.000 0.000 0.985 248 V HN 0.807 nan 8.190 nan 0.000 0.436 249 L N 3.033 124.260 121.223 0.006 0.000 2.331 249 L HA 0.544 4.888 4.340 0.007 0.000 0.268 249 L C 1.225 178.121 176.870 0.045 0.000 1.015 249 L CA -0.506 54.356 54.840 0.036 0.000 0.807 249 L CB 1.472 43.551 42.059 0.033 0.000 1.293 249 L HN 0.538 nan 8.230 nan 0.000 0.451 250 E N -0.005 120.238 120.200 0.072 0.000 2.076 250 E HA -0.010 4.344 4.350 0.007 0.000 0.190 250 E C -0.089 176.549 176.600 0.063 0.000 0.979 250 E CA 0.764 57.198 56.400 0.057 0.000 0.807 250 E CB 0.312 30.043 29.700 0.052 0.000 0.761 250 E HN 0.350 nan 8.360 nan 0.000 0.454 251 K N 1.576 122.038 120.400 0.104 0.000 2.322 251 K HA 0.116 4.441 4.320 0.007 0.000 0.283 251 K C -0.095 176.537 176.600 0.054 0.000 1.042 251 K CA -0.049 56.298 56.287 0.101 0.000 0.958 251 K CB 1.152 33.768 32.500 0.193 0.000 0.984 251 K HN -0.064 nan 8.250 nan 0.000 0.473 252 Q N 0.690 120.510 119.800 0.033 0.000 2.293 252 Q HA 0.128 4.472 4.340 0.007 0.000 0.216 252 Q C -0.777 175.230 176.000 0.012 0.000 1.003 252 Q CA 0.011 55.820 55.803 0.009 0.000 0.995 252 Q CB 0.794 29.535 28.738 0.006 0.000 1.172 252 Q HN 0.568 nan 8.270 nan 0.000 0.518 253 D N -1.663 118.737 120.400 -0.001 0.000 2.945 253 D HA -0.150 4.494 4.640 0.007 0.000 0.225 253 D C -1.139 175.161 176.300 0.000 0.000 1.158 253 D CA 0.383 54.385 54.000 0.003 0.000 0.805 253 D CB -1.225 39.584 40.800 0.016 0.000 1.098 253 D HN 0.083 nan 8.370 nan 0.000 0.426 254 V N 0.174 120.066 119.914 -0.037 0.000 2.732 254 V HA 0.535 4.659 4.120 0.007 0.000 0.297 254 V C 1.156 177.206 176.094 -0.073 0.000 1.060 254 V CA 0.513 62.760 62.300 -0.088 0.000 1.038 254 V CB 1.720 33.384 31.823 -0.265 0.000 1.003 254 V HN 0.366 nan 8.190 nan 0.000 0.481 255 T N 0.721 115.243 114.554 -0.054 0.000 2.942 255 T HA 0.457 4.811 4.350 0.007 0.000 0.289 255 T C 0.862 175.545 174.700 -0.028 0.000 1.044 255 T CA -0.543 61.540 62.100 -0.028 0.000 1.023 255 T CB 1.631 70.503 68.868 0.006 0.000 1.123 255 T HN 0.121 nan 8.240 nan 0.000 0.512 256 V N 1.016 120.928 119.914 -0.004 0.000 2.324 256 V HA -0.128 3.996 4.120 0.007 0.000 0.250 256 V C 2.838 178.967 176.094 0.059 0.000 1.060 256 V CA 2.472 64.787 62.300 0.025 0.000 1.042 256 V CB -0.998 30.843 31.823 0.031 0.000 0.650 256 V HN 1.027 nan 8.190 nan 0.000 0.450 257 E N 0.038 120.270 120.200 0.054 0.000 2.077 257 E HA -0.233 4.121 4.350 0.007 0.000 0.193 257 E C 2.258 178.905 176.600 0.078 0.000 0.989 257 E CA 1.574 58.016 56.400 0.069 0.000 0.800 257 E CB -0.227 29.503 29.700 0.051 0.000 0.746 257 E HN 0.693 nan 8.360 nan 0.000 0.452 258 Q N -0.662 119.183 119.800 0.075 0.000 2.046 258 Q HA -0.105 4.239 4.340 0.007 0.000 0.200 258 Q C 2.292 178.400 176.000 0.180 0.000 0.975 258 Q CA 1.636 57.518 55.803 0.131 0.000 0.836 258 Q CB -0.037 28.803 28.738 0.170 0.000 0.896 258 Q HN 0.195 nan 8.270 nan 0.000 0.428 259 V N 1.834 121.799 119.914 0.085 0.000 2.295 259 V HA -0.279 3.845 4.120 0.007 0.000 0.246 259 V C 1.825 177.979 176.094 0.101 0.000 1.049 259 V CA 1.829 64.176 62.300 0.078 0.000 1.024 259 V CB -0.681 31.127 31.823 -0.025 0.000 0.648 259 V HN 0.378 nan 8.190 nan 0.000 0.447 260 N N 0.068 118.863 118.700 0.158 0.000 2.043 260 N HA -0.183 4.561 4.740 0.007 0.000 0.193 260 N C 1.910 177.481 175.510 0.102 0.000 1.037 260 N CA 1.473 54.671 53.050 0.247 0.000 0.851 260 N CB -0.445 38.243 38.487 0.336 0.000 1.027 260 N HN 0.459 nan 8.380 nan 0.000 0.422 261 E N 0.746 120.978 120.200 0.053 0.000 2.118 261 E HA -0.116 4.238 4.350 0.007 0.000 0.195 261 E C 1.788 178.346 176.600 -0.070 0.000 0.992 261 E CA 0.902 57.277 56.400 -0.043 0.000 0.804 261 E CB -0.153 29.542 29.700 -0.008 0.000 0.741 261 E HN 0.339 nan 8.360 nan 0.000 0.458 262 A N 0.860 123.683 122.820 0.005 0.000 1.933 262 A HA -0.179 4.145 4.320 0.007 0.000 0.218 262 A C 2.148 179.694 177.584 -0.064 0.000 1.175 262 A CA 1.425 53.460 52.037 -0.005 0.000 0.628 262 A CB -0.294 18.774 19.000 0.114 0.000 0.814 262 A HN 0.142 nan 8.150 nan 0.000 0.444 263 M N -0.476 119.032 119.600 -0.152 0.000 2.099 263 M HA -0.076 4.408 4.480 0.007 0.000 0.262 263 M C 2.110 178.257 176.300 -0.255 0.000 1.067 263 M CA 1.901 57.053 55.300 -0.245 0.000 1.124 263 M CB -1.246 30.849 32.600 -0.841 0.000 1.353 263 M HN 0.543 nan 8.290 nan 0.000 0.410 264 K N 0.805 120.968 120.400 -0.395 0.000 2.032 264 K HA -0.177 4.147 4.320 0.007 0.000 0.209 264 K C 1.575 177.977 176.600 -0.330 0.000 1.048 264 K CA 1.890 57.778 56.287 -0.665 0.000 0.927 264 K CB -0.161 31.690 32.500 -1.082 0.000 0.712 264 K HN 0.406 nan 8.250 nan 0.000 0.441 265 N N -0.505 118.064 118.700 -0.219 0.000 2.443 265 N HA -0.127 4.617 4.740 0.007 0.000 0.184 265 N C 1.081 176.553 175.510 -0.064 0.000 1.037 265 N CA 0.661 53.636 53.050 -0.124 0.000 0.896 265 N CB 0.030 38.460 38.487 -0.095 0.000 0.959 265 N HN 0.258 nan 8.380 nan 0.000 0.442 266 A N 0.501 123.303 122.820 -0.030 0.000 2.308 266 A HA 0.117 4.441 4.320 0.007 0.000 0.217 266 A C 0.771 178.444 177.584 0.149 0.000 1.216 266 A CA -0.375 51.712 52.037 0.084 0.000 0.864 266 A CB 0.034 19.146 19.000 0.186 0.000 0.902 266 A HN 0.245 nan 8.150 nan 0.000 0.499 267 S N 1.348 117.047 115.700 -0.001 0.000 2.564 267 S HA 0.425 4.899 4.470 0.007 0.000 0.278 267 S C 0.029 174.678 174.600 0.083 0.000 1.333 267 S CA -0.038 58.148 58.200 -0.024 0.000 1.048 267 S CB 0.493 63.580 63.200 -0.188 0.000 0.900 267 S HN 0.727 nan 8.310 nan 0.000 0.505 268 N N 0.744 119.544 118.700 0.167 0.000 3.621 268 N HA 0.201 4.945 4.740 0.007 0.000 0.345 268 N C 0.444 176.131 175.510 0.294 0.000 1.646 268 N CA -0.618 52.550 53.050 0.197 0.000 0.731 268 N CB 0.257 38.859 38.487 0.192 0.000 2.435 268 N HN 0.647 nan 8.380 nan 0.000 0.613 269 E N 0.632 121.001 120.200 0.281 0.000 2.285 269 E HA 0.017 4.372 4.350 0.007 0.000 0.194 269 E C 0.734 177.566 176.600 0.387 0.000 0.997 269 E CA 1.098 57.680 56.400 0.303 0.000 0.845 269 E CB -0.085 29.705 29.700 0.149 0.000 0.782 269 E HN 0.471 nan 8.360 nan 0.000 0.491 270 S N -0.214 115.712 115.700 0.377 0.000 2.458 270 S HA 0.108 4.582 4.470 0.007 0.000 0.223 270 S C -0.067 174.814 174.600 0.469 0.000 1.019 270 S CA -0.078 58.349 58.200 0.378 0.000 0.937 270 S CB -0.004 63.393 63.200 0.327 0.000 0.788 270 S HN 0.290 nan 8.310 nan 0.000 0.511 271 F N 2.391 122.463 119.950 0.204 0.000 2.513 271 F HA 0.659 5.191 4.527 0.008 0.000 0.358 271 F C 0.271 176.005 175.800 -0.109 0.000 1.118 271 F CA -1.727 56.319 58.000 0.077 0.000 1.037 271 F CB 0.386 39.429 39.000 0.071 0.000 1.276 271 F HN 0.007 nan 8.300 nan 0.000 0.446 272 G N 3.753 112.230 108.800 -0.538 0.000 2.528 272 G HA2 0.365 4.329 3.960 0.007 0.000 0.289 272 G HA3 0.365 4.329 3.960 0.007 0.000 0.289 272 G C -2.247 172.327 174.900 -0.544 0.000 1.192 272 G CA -0.413 44.054 45.100 -1.056 0.000 0.921 272 G HN 0.627 nan 8.290 nan 0.000 0.512 273 Y N -0.567 119.462 120.300 -0.452 0.000 2.421 273 Y HA 0.609 5.163 4.550 0.007 0.000 0.339 273 Y C -0.374 175.471 175.900 -0.093 0.000 0.996 273 Y CA -0.687 57.279 58.100 -0.223 0.000 1.046 273 Y CB 2.516 40.845 38.460 -0.218 0.000 1.226 273 Y HN 0.765 nan 8.280 nan 0.000 0.445 274 T N 4.064 118.289 114.554 -0.548 0.000 2.894 274 T HA 0.367 4.721 4.350 0.007 0.000 0.309 274 T C -0.610 173.848 174.700 -0.403 0.000 1.208 274 T CA -0.462 61.457 62.100 -0.302 0.000 1.016 274 T CB 1.630 70.422 68.868 -0.126 0.000 1.192 274 T HN 0.858 nan 8.240 nan 0.000 0.491 275 E N 1.203 121.304 120.200 -0.166 0.000 2.660 275 E HA 0.175 4.529 4.350 0.007 0.000 0.216 275 E C -0.846 175.729 176.600 -0.041 0.000 0.986 275 E CA -0.388 55.956 56.400 -0.093 0.000 1.037 275 E CB 0.615 30.324 29.700 0.015 0.000 1.041 275 E HN 0.499 nan 8.360 nan 0.000 0.480 276 D N 1.844 122.217 120.400 -0.044 0.000 2.302 276 D HA 0.058 4.702 4.640 0.007 0.000 0.248 276 D C -0.015 176.268 176.300 -0.028 0.000 1.094 276 D CA 0.047 54.029 54.000 -0.031 0.000 0.897 276 D CB 0.953 41.731 40.800 -0.037 0.000 1.200 276 D HN -0.000 nan 8.370 nan 0.000 0.429 277 E N 1.688 121.876 120.200 -0.019 0.000 2.148 277 E HA 0.124 4.478 4.350 0.007 0.000 0.308 277 E C 0.310 176.890 176.600 -0.034 0.000 1.278 277 E CA -0.167 56.232 56.400 -0.003 0.000 1.368 277 E CB -0.377 29.324 29.700 0.003 0.000 1.229 277 E HN 0.424 nan 8.360 nan 0.000 0.494 278 I N -1.526 118.995 120.570 -0.083 0.000 2.886 278 I HA 0.354 4.528 4.170 0.007 0.000 0.299 278 I C 0.391 176.320 176.117 -0.313 0.000 1.044 278 I CA -0.988 60.175 61.300 -0.228 0.000 1.310 278 I CB 0.724 38.508 38.000 -0.360 0.000 1.441 278 I HN -0.081 nan 8.210 nan 0.000 0.578 279 V N 0.489 120.153 119.914 -0.417 0.000 3.158 279 V HA 0.471 4.595 4.120 0.007 0.000 0.315 279 V C 1.209 176.892 176.094 -0.686 0.000 1.148 279 V CA 0.006 62.043 62.300 -0.437 0.000 1.042 279 V CB 0.944 32.680 31.823 -0.145 0.000 1.101 279 V HN 1.049 nan 8.190 nan 0.000 0.448 280 S N 1.074 116.501 115.700 -0.455 0.000 2.368 280 S HA -0.272 4.202 4.470 0.007 0.000 0.226 280 S C 2.002 176.457 174.600 -0.241 0.000 1.044 280 S CA 2.443 60.471 58.200 -0.288 0.000 1.062 280 S CB -1.452 61.775 63.200 0.045 0.000 0.931 280 S HN 1.942 nan 8.310 nan 0.000 0.440 281 S N 2.260 117.857 115.700 -0.172 0.000 2.420 281 S HA -0.187 4.287 4.470 0.007 0.000 0.237 281 S C 1.354 175.861 174.600 -0.155 0.000 1.023 281 S CA 1.352 59.473 58.200 -0.132 0.000 0.991 281 S CB -0.881 62.263 63.200 -0.094 0.000 0.792 281 S HN 0.545 nan 8.310 nan 0.000 0.488 282 D N 1.461 121.724 120.400 -0.229 0.000 2.309 282 D HA -0.032 4.612 4.640 0.007 0.000 0.212 282 D C 1.857 178.040 176.300 -0.195 0.000 0.968 282 D CA 1.298 55.166 54.000 -0.219 0.000 0.882 282 D CB -0.090 40.539 40.800 -0.284 0.000 0.918 282 D HN 0.650 nan 8.370 nan 0.000 0.503 283 V N -2.485 117.304 119.914 -0.209 0.000 3.578 283 V HA 0.165 4.289 4.120 0.007 0.000 0.290 283 V C 0.811 176.883 176.094 -0.037 0.000 1.376 283 V CA -0.372 61.870 62.300 -0.096 0.000 1.083 283 V CB -0.057 31.735 31.823 -0.053 0.000 0.911 283 V HN -0.236 nan 8.190 nan 0.000 0.433 284 V N 3.132 123.009 119.914 -0.062 0.000 2.557 284 V HA 0.468 4.592 4.120 0.007 0.000 0.301 284 V C 1.743 177.823 176.094 -0.024 0.000 1.026 284 V CA 1.616 63.892 62.300 -0.040 0.000 1.137 284 V CB -0.317 31.474 31.823 -0.053 0.000 0.917 284 V HN 0.965 nan 8.190 nan 0.000 0.484 285 G N 3.951 112.747 108.800 -0.006 0.000 2.195 285 G HA2 -0.275 3.689 3.960 0.007 0.000 0.246 285 G HA3 -0.275 3.689 3.960 0.007 0.000 0.246 285 G C 0.218 175.115 174.900 -0.005 0.000 0.984 285 G CA 0.258 45.355 45.100 -0.005 0.000 0.633 285 G HN 0.962 nan 8.290 nan 0.000 0.525 286 M N 0.735 120.342 119.600 0.012 0.000 2.240 286 M HA 0.615 5.099 4.480 0.007 0.000 0.333 286 M C 1.325 177.630 176.300 0.007 0.000 1.110 286 M CA 1.068 56.373 55.300 0.008 0.000 1.173 286 M CB 0.978 33.625 32.600 0.078 0.000 1.458 286 M HN 0.433 nan 8.290 nan 0.000 0.458 287 T N -1.539 112.960 114.554 -0.092 0.000 3.044 287 T HA 0.277 4.631 4.350 0.007 0.000 0.260 287 T C 0.013 174.682 174.700 -0.051 0.000 1.019 287 T CA -0.387 61.664 62.100 -0.082 0.000 0.921 287 T CB -0.576 68.214 68.868 -0.129 0.000 1.053 287 T HN 0.673 nan 8.240 nan 0.000 0.533 288 Y N 1.354 121.712 120.300 0.097 0.000 2.597 288 Y HA 0.393 4.947 4.550 0.006 0.000 0.336 288 Y C 1.989 177.991 175.900 0.171 0.000 1.216 288 Y CA -0.259 57.928 58.100 0.144 0.000 1.463 288 Y CB 0.577 39.141 38.460 0.174 0.000 1.303 288 Y HN 0.193 nan 8.280 nan 0.000 0.576 289 G N 0.806 109.817 108.800 0.352 0.000 2.572 289 G HA2 0.006 3.970 3.960 0.007 0.000 0.216 289 G HA3 0.006 3.970 3.960 0.007 0.000 0.216 289 G C 0.129 175.209 174.900 0.300 0.000 1.133 289 G CA 0.656 45.918 45.100 0.270 0.000 0.791 289 G HN 0.454 nan 8.290 nan 0.000 0.538 290 S N -1.375 114.556 115.700 0.384 0.000 2.535 290 S HA 0.509 4.983 4.470 0.007 0.000 0.272 290 S C -2.192 172.670 174.600 0.436 0.000 1.149 290 S CA -0.636 57.805 58.200 0.402 0.000 0.888 290 S CB 1.490 64.898 63.200 0.346 0.000 1.110 290 S HN 0.301 nan 8.310 nan 0.000 0.463 291 L N 4.956 126.403 121.223 0.373 0.000 2.388 291 L HA 0.635 4.979 4.340 0.007 0.000 0.267 291 L C -1.047 175.957 176.870 0.223 0.000 0.995 291 L CA -0.427 54.532 54.840 0.199 0.000 0.864 291 L CB 0.800 42.979 42.059 0.200 0.000 1.216 291 L HN 0.701 nan 8.230 nan 0.000 0.430 292 F N 4.233 124.166 119.950 -0.028 0.000 2.571 292 F HA 0.206 4.737 4.527 0.006 0.000 0.384 292 F C 0.450 176.166 175.800 -0.140 0.000 1.058 292 F CA 0.270 58.248 58.000 -0.037 0.000 1.200 292 F CB 0.369 39.298 39.000 -0.119 0.000 1.077 292 F HN 0.587 nan 8.300 nan 0.000 0.558 293 D N 5.529 125.518 120.400 -0.684 0.000 2.443 293 D HA 0.305 4.949 4.640 0.007 0.000 0.221 293 D C 0.554 176.443 176.300 -0.685 0.000 1.097 293 D CA -0.053 53.674 54.000 -0.456 0.000 0.865 293 D CB 1.383 42.097 40.800 -0.144 0.000 1.034 293 D HN 0.658 nan 8.370 nan 0.000 0.511 294 A N 2.762 125.288 122.820 -0.489 0.000 2.119 294 A HA -0.082 4.242 4.320 0.007 0.000 0.217 294 A C 1.955 179.467 177.584 -0.120 0.000 1.153 294 A CA 1.407 53.313 52.037 -0.217 0.000 0.692 294 A CB -0.563 18.438 19.000 0.002 0.000 0.799 294 A HN 0.620 nan 8.150 nan 0.000 0.458 295 T N -2.794 111.684 114.554 -0.126 0.000 3.051 295 T HA -0.106 4.248 4.350 0.007 0.000 0.269 295 T C 1.421 176.079 174.700 -0.071 0.000 1.127 295 T CA 1.501 63.564 62.100 -0.061 0.000 1.107 295 T CB -0.252 68.599 68.868 -0.028 0.000 0.898 295 T HN 0.585 nan 8.240 nan 0.000 0.517 296 Q N 0.575 120.293 119.800 -0.138 0.000 2.282 296 Q HA 0.166 4.510 4.340 0.007 0.000 0.206 296 Q C -0.128 175.802 176.000 -0.117 0.000 0.878 296 Q CA -0.128 55.594 55.803 -0.136 0.000 0.944 296 Q CB 0.609 29.225 28.738 -0.203 0.000 1.100 296 Q HN 0.410 nan 8.270 nan 0.000 0.509 297 T N 1.962 116.464 114.554 -0.086 0.000 2.853 297 T HA 0.203 4.557 4.350 0.007 0.000 0.298 297 T C -0.062 174.636 174.700 -0.003 0.000 0.978 297 T CA 0.467 62.564 62.100 -0.005 0.000 1.152 297 T CB 0.400 69.330 68.868 0.103 0.000 0.914 297 T HN 0.104 nan 8.240 nan 0.000 0.539 298 R N 1.875 122.370 120.500 -0.008 0.000 2.686 298 R HA 0.662 5.006 4.340 0.007 0.000 0.286 298 R C -1.404 174.885 176.300 -0.018 0.000 0.969 298 R CA -0.816 55.276 56.100 -0.013 0.000 0.898 298 R CB 2.135 32.422 30.300 -0.021 0.000 1.183 298 R HN 0.362 nan 8.270 nan 0.000 0.456 299 V N 3.545 123.447 119.914 -0.020 0.000 2.444 299 V HA 0.386 4.510 4.120 0.007 0.000 0.294 299 V C -0.711 175.369 176.094 -0.024 0.000 1.022 299 V CA -0.777 61.505 62.300 -0.031 0.000 0.850 299 V CB 1.658 33.458 31.823 -0.039 0.000 0.992 299 V HN 0.667 nan 8.190 nan 0.000 0.426 300 M N 5.240 124.825 119.600 -0.024 0.000 2.114 300 M HA 0.596 5.080 4.480 0.007 0.000 0.332 300 M C -0.556 175.733 176.300 -0.018 0.000 1.014 300 M CA -0.071 55.218 55.300 -0.018 0.000 0.956 300 M CB 1.318 33.907 32.600 -0.017 0.000 1.551 300 M HN 0.497 nan 8.290 nan 0.000 0.427 301 S N 4.502 120.193 115.700 -0.015 0.000 2.566 301 S HA 0.752 5.226 4.470 0.007 0.000 0.324 301 S C -0.977 173.618 174.600 -0.009 0.000 1.081 301 S CA -0.812 57.381 58.200 -0.013 0.000 1.105 301 S CB 1.047 64.240 63.200 -0.012 0.000 0.981 301 S HN 0.566 nan 8.310 nan 0.000 0.464 302 V N 3.178 123.087 119.914 -0.008 0.000 2.376 302 V HA 0.703 4.827 4.120 0.007 0.000 0.287 302 V C 1.117 177.209 176.094 -0.004 0.000 1.015 302 V CA 0.054 62.351 62.300 -0.006 0.000 0.834 302 V CB 0.381 32.201 31.823 -0.006 0.000 1.001 302 V HN 1.151 nan 8.190 nan 0.000 0.428 303 G N 5.311 114.109 108.800 -0.003 0.000 2.660 303 G HA2 -0.383 3.581 3.960 0.007 0.000 0.321 303 G HA3 -0.383 3.581 3.960 0.007 0.000 0.321 303 G C 0.512 175.411 174.900 -0.002 0.000 1.246 303 G CA 1.163 46.262 45.100 -0.002 0.000 1.000 303 G HN 0.732 nan 8.290 nan 0.000 0.550 304 D N 1.307 121.706 120.400 -0.001 0.000 2.269 304 D HA 0.155 4.799 4.640 0.007 0.000 0.208 304 D C 1.502 177.801 176.300 -0.002 0.000 0.963 304 D CA 0.935 54.935 54.000 -0.000 0.000 0.864 304 D CB 0.051 40.852 40.800 0.001 0.000 0.936 304 D HN 0.472 nan 8.370 nan 0.000 0.505 305 R N 0.642 121.139 120.500 -0.004 0.000 2.514 305 R HA 0.494 4.838 4.340 0.007 0.000 0.301 305 R C -0.439 175.855 176.300 -0.010 0.000 0.962 305 R CA -0.555 55.542 56.100 -0.005 0.000 0.882 305 R CB 1.731 32.029 30.300 -0.004 0.000 1.143 305 R HN 0.035 nan 8.270 nan 0.000 0.452 306 Q N 2.425 122.217 119.800 -0.014 0.000 2.340 306 Q HA 0.436 4.780 4.340 0.007 0.000 0.268 306 Q C -1.026 174.960 176.000 -0.024 0.000 1.031 306 Q CA -0.700 55.090 55.803 -0.022 0.000 0.804 306 Q CB 2.672 31.391 28.738 -0.032 0.000 1.286 306 Q HN 0.351 nan 8.270 nan 0.000 0.448 307 L N 2.639 123.847 121.223 -0.025 0.000 2.307 307 L HA 0.604 4.949 4.340 0.007 0.000 0.284 307 L C -0.866 175.983 176.870 -0.034 0.000 1.023 307 L CA -0.895 53.929 54.840 -0.025 0.000 0.810 307 L CB 1.769 43.817 42.059 -0.019 0.000 1.231 307 L HN 0.337 nan 8.230 nan 0.000 0.423 308 V N 3.949 123.841 119.914 -0.038 0.000 2.555 308 V HA 0.455 4.579 4.120 0.007 0.000 0.302 308 V C -0.322 175.759 176.094 -0.023 0.000 1.038 308 V CA -0.780 61.493 62.300 -0.044 0.000 0.887 308 V CB 2.110 33.883 31.823 -0.082 0.000 0.991 308 V HN 0.603 nan 8.190 nan 0.000 0.434 309 K N 3.470 123.861 120.400 -0.015 0.000 2.397 309 K HA 0.812 5.136 4.320 0.007 0.000 0.253 309 K C -1.246 175.357 176.600 0.005 0.000 0.932 309 K CA -0.443 55.838 56.287 -0.010 0.000 0.795 309 K CB 2.163 34.648 32.500 -0.026 0.000 1.159 309 K HN 0.632 nan 8.250 nan 0.000 0.424 310 V N -0.744 119.181 119.914 0.018 0.000 3.141 310 V HA 0.997 5.121 4.120 0.007 0.000 0.312 310 V C -1.263 174.787 176.094 -0.073 0.000 1.157 310 V CA -0.984 61.334 62.300 0.029 0.000 1.041 310 V CB 1.654 33.649 31.823 0.287 0.000 1.071 310 V HN 0.860 nan 8.190 nan 0.000 0.441 311 A N 0.725 123.409 122.820 -0.226 0.000 2.547 311 A HA 1.029 5.353 4.320 0.007 0.000 0.297 311 A C -0.524 176.839 177.584 -0.367 0.000 1.056 311 A CA -0.178 51.685 52.037 -0.290 0.000 0.688 311 A CB 1.600 20.372 19.000 -0.381 0.000 1.282 311 A HN 2.530 nan 8.150 nan 0.000 0.400 312 A N 0.949 123.637 122.820 -0.219 0.000 2.374 312 A HA 0.721 5.045 4.320 0.007 0.000 0.305 312 A C -1.184 176.386 177.584 -0.023 0.000 1.053 312 A CA -0.465 51.541 52.037 -0.053 0.000 0.726 312 A CB 0.547 19.667 19.000 0.201 0.000 1.229 312 A HN 0.872 nan 8.150 nan 0.000 0.431 313 W N 0.819 122.206 121.300 0.146 0.000 2.183 313 W HA 0.588 5.253 4.660 0.007 0.000 0.348 313 W C -0.201 176.538 176.519 0.367 0.000 1.257 313 W CA 0.589 58.049 57.345 0.192 0.000 1.324 313 W CB 0.777 30.284 29.460 0.078 0.000 1.144 313 W HN 0.705 nan 8.180 nan 0.000 0.622 314 Y N -0.851 119.657 120.300 0.347 0.000 2.474 314 Y HA 0.259 4.811 4.550 0.004 0.000 0.326 314 Y C -1.299 174.723 175.900 0.202 0.000 1.160 314 Y CA -2.268 55.982 58.100 0.250 0.000 1.056 314 Y CB 0.379 38.959 38.460 0.201 0.000 1.330 314 Y HN 0.315 nan 8.280 nan 0.000 0.447 315 D N 2.851 123.357 120.400 0.176 0.000 2.352 315 D HA 0.093 4.737 4.640 0.007 0.000 0.245 315 D C 0.667 177.029 176.300 0.103 0.000 1.224 315 D CA 0.202 54.232 54.000 0.051 0.000 0.879 315 D CB 0.420 41.261 40.800 0.068 0.000 1.057 315 D HN 0.831 nan 8.370 nan 0.000 0.491 316 N N 2.858 121.536 118.700 -0.037 0.000 2.348 316 N HA -0.200 4.544 4.740 0.007 0.000 0.185 316 N C 0.948 176.536 175.510 0.131 0.000 1.019 316 N CA 1.101 54.214 53.050 0.105 0.000 0.880 316 N CB 0.114 38.587 38.487 -0.025 0.000 0.965 316 N HN 0.492 nan 8.380 nan 0.000 0.437 317 E N -0.242 120.004 120.200 0.077 0.000 2.035 317 E HA -0.034 4.320 4.350 0.007 0.000 0.191 317 E C 1.686 178.370 176.600 0.141 0.000 0.966 317 E CA 0.901 57.355 56.400 0.090 0.000 0.823 317 E CB -0.139 29.579 29.700 0.030 0.000 0.791 317 E HN 0.229 nan 8.360 nan 0.000 0.459 318 M N 0.980 120.641 119.600 0.103 0.000 2.236 318 M HA -0.023 4.461 4.480 0.007 0.000 0.266 318 M C 2.095 178.465 176.300 0.117 0.000 1.070 318 M CA 1.349 56.704 55.300 0.091 0.000 1.137 318 M CB 0.025 32.655 32.600 0.051 0.000 1.378 318 M HN -0.097 nan 8.290 nan 0.000 0.426 319 S N -0.590 115.212 115.700 0.170 0.000 2.359 319 S HA -0.201 4.273 4.470 0.007 0.000 0.224 319 S C 1.819 176.543 174.600 0.206 0.000 1.035 319 S CA 1.652 59.978 58.200 0.210 0.000 1.018 319 S CB -0.797 62.590 63.200 0.313 0.000 0.876 319 S HN 0.656 nan 8.310 nan 0.000 0.448 320 Y N 2.441 122.826 120.300 0.142 0.000 2.181 320 Y HA -0.181 4.374 4.550 0.010 0.000 0.288 320 Y C 2.613 178.557 175.900 0.073 0.000 1.146 320 Y CA 1.779 59.947 58.100 0.113 0.000 1.164 320 Y CB -0.872 37.661 38.460 0.121 0.000 0.982 320 Y HN 0.176 nan 8.280 nan 0.000 0.515 321 T N 0.554 115.188 114.554 0.134 0.000 2.708 321 T HA -0.213 4.141 4.350 0.007 0.000 0.266 321 T C 2.127 176.787 174.700 -0.067 0.000 1.037 321 T CA 1.466 63.588 62.100 0.037 0.000 1.146 321 T CB -0.815 68.108 68.868 0.092 0.000 0.865 321 T HN 0.492 nan 8.240 nan 0.000 0.435 322 A N 1.453 124.248 122.820 -0.043 0.000 1.908 322 A HA -0.187 4.137 4.320 0.007 0.000 0.218 322 A C 2.396 179.886 177.584 -0.156 0.000 1.181 322 A CA 1.369 53.356 52.037 -0.084 0.000 0.627 322 A CB -0.536 18.436 19.000 -0.047 0.000 0.818 322 A HN 0.359 nan 8.150 nan 0.000 0.445 323 Q N -1.126 118.584 119.800 -0.150 0.000 2.049 323 Q HA -0.109 4.235 4.340 0.007 0.000 0.198 323 Q C 2.180 178.034 176.000 -0.244 0.000 0.971 323 Q CA 1.330 57.031 55.803 -0.170 0.000 0.833 323 Q CB -0.598 28.073 28.738 -0.111 0.000 0.896 323 Q HN 0.589 nan 8.270 nan 0.000 0.434 324 L N 0.439 121.450 121.223 -0.353 0.000 2.013 324 L HA -0.178 4.166 4.340 0.007 0.000 0.212 324 L C 2.262 179.028 176.870 -0.173 0.000 1.073 324 L CA 1.393 56.056 54.840 -0.296 0.000 0.753 324 L CB -0.535 41.323 42.059 -0.334 0.000 0.890 324 L HN -0.038 nan 8.230 nan 0.000 0.432 325 V N -0.544 119.266 119.914 -0.173 0.000 2.358 325 V HA -0.269 3.855 4.120 0.007 0.000 0.246 325 V C 2.646 178.604 176.094 -0.226 0.000 1.047 325 V CA 1.978 64.184 62.300 -0.155 0.000 1.035 325 V CB -0.687 31.058 31.823 -0.131 0.000 0.658 325 V HN 0.435 nan 8.190 nan 0.000 0.452 326 R N -0.070 120.197 120.500 -0.389 0.000 2.091 326 R HA -0.143 4.201 4.340 0.007 0.000 0.238 326 R C 2.430 178.414 176.300 -0.526 0.000 1.136 326 R CA 2.004 57.660 56.100 -0.739 0.000 0.959 326 R CB -0.811 28.563 30.300 -1.544 0.000 0.856 326 R HN 0.493 nan 8.270 nan 0.000 0.437 327 T N 1.643 116.075 114.554 -0.204 0.000 2.746 327 T HA -0.135 4.219 4.350 0.007 0.000 0.267 327 T C 1.663 176.426 174.700 0.104 0.000 1.039 327 T CA 1.147 63.343 62.100 0.159 0.000 1.142 327 T CB -0.246 68.711 68.868 0.147 0.000 0.866 327 T HN 0.073 nan 8.240 nan 0.000 0.444 328 L N 1.788 123.009 121.223 -0.003 0.000 1.989 328 L HA -0.019 4.325 4.340 0.007 0.000 0.211 328 L C 2.629 179.501 176.870 0.003 0.000 1.071 328 L CA 2.175 57.011 54.840 -0.008 0.000 0.749 328 L CB -1.261 40.769 42.059 -0.047 0.000 0.890 328 L HN 0.233 nan 8.230 nan 0.000 0.431 329 A N -1.838 120.968 122.820 -0.025 0.000 1.933 329 A HA -0.279 4.045 4.320 0.007 0.000 0.218 329 A C 2.295 179.915 177.584 0.060 0.000 1.175 329 A CA 1.891 53.920 52.037 -0.014 0.000 0.628 329 A CB -1.120 17.845 19.000 -0.058 0.000 0.814 329 A HN 0.660 nan 8.150 nan 0.000 0.444 330 Y N -0.448 119.861 120.300 0.014 0.000 2.184 330 Y HA -0.056 4.498 4.550 0.006 0.000 0.290 330 Y C 2.017 177.958 175.900 0.068 0.000 1.129 330 Y CA 1.489 59.642 58.100 0.090 0.000 1.144 330 Y CB -0.318 38.280 38.460 0.231 0.000 0.995 330 Y HN 0.236 nan 8.280 nan 0.000 0.513 331 L N 0.705 122.017 121.223 0.147 0.000 2.043 331 L HA -0.169 4.175 4.340 0.007 0.000 0.212 331 L C 2.328 179.175 176.870 -0.039 0.000 1.075 331 L CA 2.275 57.143 54.840 0.047 0.000 0.752 331 L CB -1.297 40.812 42.059 0.083 0.000 0.891 331 L HN 0.273 nan 8.230 nan 0.000 0.432 332 A N -1.200 121.598 122.820 -0.036 0.000 1.968 332 A HA -0.162 4.162 4.320 0.007 0.000 0.217 332 A C 2.135 179.671 177.584 -0.079 0.000 1.169 332 A CA 1.457 53.462 52.037 -0.054 0.000 0.638 332 A CB -0.523 18.448 19.000 -0.048 0.000 0.812 332 A HN 0.608 nan 8.150 nan 0.000 0.446 333 E N -0.346 119.786 120.200 -0.113 0.000 2.347 333 E HA -0.013 4.341 4.350 0.007 0.000 0.196 333 E C 1.444 177.949 176.600 -0.159 0.000 1.008 333 E CA 0.527 56.849 56.400 -0.130 0.000 0.852 333 E CB -0.118 29.499 29.700 -0.138 0.000 0.783 333 E HN 0.627 nan 8.360 nan 0.000 0.505 334 L N 0.602 121.707 121.223 -0.196 0.000 2.477 334 L HA 0.062 4.406 4.340 0.007 0.000 0.220 334 L C 1.065 177.881 176.870 -0.090 0.000 1.106 334 L CA -0.144 54.597 54.840 -0.166 0.000 0.851 334 L CB 0.082 42.017 42.059 -0.207 0.000 0.994 334 L HN -0.005 nan 8.230 nan 0.000 0.462 335 S N 0.000 115.658 115.700 -0.071 0.000 2.498 335 S HA 0.000 4.474 4.470 0.007 0.000 0.327 335 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 335 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517