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 3lc1_1_Q DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASC 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 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 2.643 122.528 119.914 -0.048 0.000 2.529 3 V HA 0.130 4.247 4.120 -0.004 0.000 0.292 3 V C 0.518 176.573 176.094 -0.065 0.000 1.028 3 V CA 0.383 62.651 62.300 -0.055 0.000 1.074 3 V CB 0.787 32.576 31.823 -0.058 0.000 0.958 3 V HN 0.683 nan 8.190 nan 0.000 0.481 4 K N 4.526 124.884 120.400 -0.068 0.000 2.284 4 K HA 0.444 4.761 4.320 -0.004 0.000 0.287 4 K C -0.761 175.766 176.600 -0.122 0.000 1.081 4 K CA -0.313 55.925 56.287 -0.081 0.000 0.910 4 K CB 1.275 33.736 32.500 -0.066 0.000 1.088 4 K HN 0.472 nan 8.250 nan 0.000 0.478 5 V N 2.281 122.120 119.914 -0.125 0.000 2.483 5 V HA 0.525 4.642 4.120 -0.004 0.000 0.295 5 V C -0.018 175.952 176.094 -0.206 0.000 1.035 5 V CA -0.931 61.275 62.300 -0.157 0.000 0.896 5 V CB 1.534 33.294 31.823 -0.105 0.000 0.986 5 V HN 0.842 nan 8.190 nan 0.000 0.447 6 A N 5.159 127.771 122.820 -0.347 0.000 2.337 6 A HA 0.888 5.206 4.320 -0.004 0.000 0.329 6 A C -0.750 176.702 177.584 -0.220 0.000 1.146 6 A CA -0.613 51.175 52.037 -0.414 0.000 0.800 6 A CB 0.853 19.179 19.000 -1.122 0.000 1.220 6 A HN 0.770 nan 8.150 nan 0.000 0.472 7 I N 2.189 122.747 120.570 -0.020 0.000 2.355 7 I HA 0.209 4.376 4.170 -0.004 0.000 0.288 7 I C -0.378 175.850 176.117 0.185 0.000 0.999 7 I CA -0.547 60.818 61.300 0.108 0.000 1.163 7 I CB 1.601 39.763 38.000 0.270 0.000 1.316 7 I HN 0.634 nan 8.210 nan 0.000 0.454 8 N N 4.856 123.651 118.700 0.157 0.000 2.426 8 N HA 0.539 5.276 4.740 -0.004 0.000 0.257 8 N C -0.101 175.548 175.510 0.231 0.000 1.002 8 N CA 0.283 53.478 53.050 0.243 0.000 0.942 8 N CB 1.197 39.836 38.487 0.253 0.000 1.112 8 N HN 0.829 nan 8.380 nan 0.000 0.499 9 G N 3.114 112.066 108.800 0.255 0.000 2.897 9 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.436 9 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.436 9 G C -0.548 174.527 174.900 0.293 0.000 1.079 9 G CA -0.741 44.503 45.100 0.241 0.000 1.090 9 G HN 0.519 nan 8.290 nan 0.000 0.480 10 F N 3.434 123.444 119.950 0.100 0.000 2.833 10 F HA 0.501 5.025 4.527 -0.005 0.000 0.327 10 F C 1.238 177.069 175.800 0.052 0.000 1.184 10 F CA 0.008 58.051 58.000 0.073 0.000 1.328 10 F CB -0.194 38.839 39.000 0.055 0.000 1.440 10 F HN 0.579 nan 8.300 nan 0.000 0.569 11 G N 0.981 109.799 108.800 0.029 0.000 2.695 11 G HA2 0.151 4.109 3.960 -0.004 0.000 0.213 11 G HA3 0.151 4.109 3.960 -0.004 0.000 0.213 11 G C 1.096 175.946 174.900 -0.082 0.000 1.406 11 G CA -0.394 44.701 45.100 -0.008 0.000 1.049 11 G HN 0.116 nan 8.290 nan 0.000 0.573 12 R N -0.704 119.781 120.500 -0.025 0.000 2.080 12 R HA -0.083 4.255 4.340 -0.004 0.000 0.236 12 R C 2.456 178.747 176.300 -0.015 0.000 1.137 12 R CA 0.996 57.078 56.100 -0.030 0.000 0.943 12 R CB -1.006 29.295 30.300 0.002 0.000 0.846 12 R HN 0.409 nan 8.270 nan 0.000 0.431 13 I N -0.035 120.559 120.570 0.039 0.000 2.202 13 I HA -0.098 4.070 4.170 -0.004 0.000 0.242 13 I C 2.463 178.622 176.117 0.069 0.000 1.091 13 I CA 1.510 62.867 61.300 0.094 0.000 1.368 13 I CB -1.938 36.163 38.000 0.168 0.000 1.058 13 I HN 0.219 nan 8.210 nan 0.000 0.410 14 G N 0.971 109.800 108.800 0.049 0.000 2.440 14 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.218 14 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.218 14 G C 1.915 176.780 174.900 -0.059 0.000 1.154 14 G CA 0.418 45.562 45.100 0.073 0.000 0.767 14 G HN 0.322 nan 8.290 nan 0.000 0.552 15 R N -0.265 119.998 120.500 -0.395 0.000 2.073 15 R HA 0.136 4.474 4.340 -0.004 0.000 0.229 15 R C 2.640 178.869 176.300 -0.120 0.000 1.120 15 R CA 0.757 56.481 56.100 -0.626 0.000 0.967 15 R CB -0.453 29.373 30.300 -0.790 0.000 0.862 15 R HN 0.330 nan 8.270 nan 0.000 0.436 16 L N 0.204 121.398 121.223 -0.047 0.000 2.093 16 L HA -0.090 4.247 4.340 -0.004 0.000 0.208 16 L C 2.667 179.588 176.870 0.085 0.000 1.085 16 L CA 1.031 55.897 54.840 0.042 0.000 0.755 16 L CB -0.599 41.481 42.059 0.036 0.000 0.904 16 L HN 0.223 nan 8.230 nan 0.000 0.435 17 A N -0.045 122.830 122.820 0.090 0.000 1.933 17 A HA -0.252 4.065 4.320 -0.004 0.000 0.218 17 A C 2.176 179.834 177.584 0.125 0.000 1.175 17 A CA 1.305 53.394 52.037 0.087 0.000 0.628 17 A CB -0.752 18.301 19.000 0.088 0.000 0.814 17 A HN 0.391 nan 8.150 nan 0.000 0.444 18 F N 0.618 120.610 119.950 0.069 0.000 2.069 18 F HA -0.203 4.323 4.527 -0.003 0.000 0.298 18 F C 2.468 178.346 175.800 0.129 0.000 1.113 18 F CA 2.058 60.136 58.000 0.131 0.000 1.214 18 F CB -0.190 38.959 39.000 0.248 0.000 0.978 18 F HN 0.109 nan 8.300 nan 0.000 0.474 19 R N -0.238 120.476 120.500 0.357 0.000 2.080 19 R HA -0.228 4.110 4.340 -0.004 0.000 0.236 19 R C 2.352 178.715 176.300 0.105 0.000 1.137 19 R CA 1.876 58.169 56.100 0.321 0.000 0.943 19 R CB -0.541 29.943 30.300 0.306 0.000 0.846 19 R HN 0.170 nan 8.270 nan 0.000 0.431 20 R N 1.051 121.582 120.500 0.051 0.000 2.105 20 R HA -0.073 4.265 4.340 -0.004 0.000 0.239 20 R C 2.033 178.296 176.300 -0.061 0.000 1.135 20 R CA 1.364 57.456 56.100 -0.013 0.000 0.967 20 R CB -0.373 29.914 30.300 -0.023 0.000 0.861 20 R HN 0.221 nan 8.270 nan 0.000 0.442 21 I N 0.715 121.229 120.570 -0.094 0.000 2.454 21 I HA -0.261 3.907 4.170 -0.004 0.000 0.254 21 I C 1.703 177.719 176.117 -0.168 0.000 1.156 21 I CA 0.820 62.033 61.300 -0.146 0.000 1.433 21 I CB -0.242 37.650 38.000 -0.180 0.000 1.082 21 I HN 0.244 nan 8.210 nan 0.000 0.432 22 Q N 0.882 120.581 119.800 -0.168 0.000 2.297 22 Q HA -0.195 4.143 4.340 -0.004 0.000 0.208 22 Q C 1.038 176.994 176.000 -0.075 0.000 0.981 22 Q CA 1.308 57.044 55.803 -0.113 0.000 0.876 22 Q CB -0.268 28.463 28.738 -0.010 0.000 0.921 22 Q HN 0.634 nan 8.270 nan 0.000 0.446 23 E N -0.377 119.780 120.200 -0.072 0.000 2.558 23 E HA 0.175 4.523 4.350 -0.004 0.000 0.205 23 E C -0.728 175.832 176.600 -0.068 0.000 1.006 23 E CA -0.132 56.230 56.400 -0.064 0.000 0.961 23 E CB 1.149 30.812 29.700 -0.061 0.000 1.044 23 E HN -0.124 nan 8.360 nan 0.000 0.465 24 V N 2.004 121.872 119.914 -0.076 0.000 2.349 24 V HA 0.165 4.282 4.120 -0.004 0.000 0.284 24 V C -0.189 175.865 176.094 -0.066 0.000 1.014 24 V CA -0.815 61.441 62.300 -0.074 0.000 0.826 24 V CB 1.261 33.031 31.823 -0.088 0.000 1.009 24 V HN 0.119 nan 8.190 nan 0.000 0.431 25 E N 2.819 122.988 120.200 -0.053 0.000 2.415 25 E HA 0.443 4.791 4.350 -0.004 0.000 0.263 25 E C 1.189 177.762 176.600 -0.044 0.000 0.995 25 E CA 1.532 57.905 56.400 -0.044 0.000 0.915 25 E CB 0.768 30.448 29.700 -0.034 0.000 0.951 25 E HN 0.951 nan 8.360 nan 0.000 0.449 26 G N 2.305 111.079 108.800 -0.044 0.000 2.195 26 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.224 26 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.224 26 G C -0.429 174.439 174.900 -0.053 0.000 0.990 26 G CA -0.349 44.725 45.100 -0.043 0.000 0.639 26 G HN 0.334 nan 8.290 nan 0.000 0.514 27 L N 0.851 122.036 121.223 -0.064 0.000 2.362 27 L HA 0.820 5.158 4.340 -0.004 0.000 0.275 27 L C -0.225 176.592 176.870 -0.088 0.000 0.998 27 L CA -0.981 53.813 54.840 -0.077 0.000 0.820 27 L CB 1.950 43.957 42.059 -0.086 0.000 1.270 27 L HN 0.286 nan 8.230 nan 0.000 0.415 28 E N 2.312 122.459 120.200 -0.088 0.000 2.278 28 E HA 0.415 4.763 4.350 -0.004 0.000 0.272 28 E C -1.631 174.917 176.600 -0.087 0.000 0.890 28 E CA -0.585 55.760 56.400 -0.092 0.000 0.770 28 E CB 2.171 31.832 29.700 -0.064 0.000 1.212 28 E HN 0.291 nan 8.360 nan 0.000 0.415 29 V N 5.494 125.348 119.914 -0.100 0.000 2.405 29 V HA 0.039 4.157 4.120 -0.004 0.000 0.264 29 V C 1.275 177.371 176.094 0.004 0.000 1.048 29 V CA 0.004 62.289 62.300 -0.025 0.000 0.966 29 V CB 0.661 32.529 31.823 0.076 0.000 1.015 29 V HN 0.665 nan 8.190 nan 0.000 0.477 30 V N 2.146 122.046 119.914 -0.023 0.000 3.307 30 V HA 0.660 4.778 4.120 -0.004 0.000 0.253 30 V C 0.734 176.824 176.094 -0.006 0.000 1.149 30 V CA 0.838 63.127 62.300 -0.018 0.000 1.112 30 V CB 0.078 31.893 31.823 -0.013 0.000 0.777 30 V HN 0.830 nan 8.190 nan 0.000 0.464 31 A N -0.616 122.210 122.820 0.009 0.000 2.549 31 A HA 0.830 5.148 4.320 -0.004 0.000 0.297 31 A C -1.231 176.404 177.584 0.086 0.000 1.061 31 A CA -0.429 51.666 52.037 0.097 0.000 0.690 31 A CB 2.306 21.534 19.000 0.381 0.000 1.287 31 A HN 0.354 nan 8.150 nan 0.000 0.402 32 V N 1.438 121.407 119.914 0.091 0.000 2.789 32 V HA 0.632 4.750 4.120 -0.004 0.000 0.311 32 V C -0.799 175.442 176.094 0.245 0.000 1.073 32 V CA -0.650 61.693 62.300 0.072 0.000 0.921 32 V CB 2.324 33.971 31.823 -0.292 0.000 1.009 32 V HN 0.997 nan 8.190 nan 0.000 0.426 33 N N 2.641 121.519 118.700 0.296 0.000 2.249 33 N HA 0.579 5.317 4.740 -0.004 0.000 0.296 33 N C -1.200 174.441 175.510 0.219 0.000 1.051 33 N CA -0.401 52.830 53.050 0.302 0.000 0.815 33 N CB 2.277 40.985 38.487 0.369 0.000 1.487 33 N HN 0.841 nan 8.380 nan 0.000 0.475 34 D N 1.748 122.247 120.400 0.164 0.000 3.236 34 D HA 0.354 4.992 4.640 -0.004 0.000 0.325 34 D C -0.867 175.484 176.300 0.085 0.000 1.352 34 D CA -0.246 53.836 54.000 0.137 0.000 0.979 34 D CB 0.759 41.656 40.800 0.161 0.000 1.410 34 D HN 0.450 nan 8.370 nan 0.000 0.588 35 L N 1.003 122.262 121.223 0.060 0.000 3.288 35 L HA 0.318 4.656 4.340 -0.004 0.000 0.293 35 L C 0.374 177.261 176.870 0.029 0.000 1.294 35 L CA -0.067 54.791 54.840 0.030 0.000 1.006 35 L CB 1.295 43.352 42.059 -0.004 0.000 1.407 35 L HN 0.177 nan 8.230 nan 0.000 0.592 36 T N -1.475 113.103 114.554 0.040 0.000 2.654 36 T HA 0.427 4.775 4.350 -0.004 0.000 0.289 36 T C -1.612 173.102 174.700 0.024 0.000 1.062 36 T CA -0.477 61.642 62.100 0.031 0.000 1.041 36 T CB 1.697 70.590 68.868 0.042 0.000 1.417 36 T HN 0.280 nan 8.240 nan 0.000 0.510 37 D N 0.102 120.511 120.400 0.014 0.000 2.432 37 D HA 0.345 4.983 4.640 -0.004 0.000 0.258 37 D C 0.519 176.821 176.300 0.004 0.000 1.146 37 D CA -0.458 53.545 54.000 0.005 0.000 1.015 37 D CB 0.246 41.045 40.800 -0.002 0.000 1.107 37 D HN 0.395 nan 8.370 nan 0.000 0.529 38 D N -0.551 119.850 120.400 0.002 0.000 2.178 38 D HA -0.138 4.499 4.640 -0.004 0.000 0.201 38 D C 1.164 177.444 176.300 -0.034 0.000 0.980 38 D CA 0.994 55.001 54.000 0.011 0.000 0.842 38 D CB -0.174 40.655 40.800 0.048 0.000 0.948 38 D HN 0.517 nan 8.370 nan 0.000 0.472 39 D N -0.270 120.119 120.400 -0.019 0.000 2.104 39 D HA -0.163 4.475 4.640 -0.004 0.000 0.194 39 D C 1.929 178.224 176.300 -0.009 0.000 0.994 39 D CA 0.856 54.844 54.000 -0.020 0.000 0.830 39 D CB -0.007 40.781 40.800 -0.020 0.000 0.959 39 D HN -0.029 nan 8.370 nan 0.000 0.452 40 M N -0.216 119.382 119.600 -0.003 0.000 2.067 40 M HA -0.062 4.416 4.480 -0.004 0.000 0.260 40 M C 1.860 178.182 176.300 0.036 0.000 1.069 40 M CA 1.415 56.733 55.300 0.029 0.000 1.117 40 M CB -0.455 32.162 32.600 0.028 0.000 1.334 40 M HN 0.105 nan 8.290 nan 0.000 0.407 41 L N -0.434 120.782 121.223 -0.013 0.000 1.990 41 L HA -0.236 4.102 4.340 -0.004 0.000 0.213 41 L C 2.568 179.291 176.870 -0.246 0.000 1.072 41 L CA 1.500 56.312 54.840 -0.047 0.000 0.755 41 L CB -1.370 40.604 42.059 -0.141 0.000 0.889 41 L HN 0.462 nan 8.230 nan 0.000 0.432 42 A N -0.607 121.961 122.820 -0.421 0.000 1.883 42 A HA -0.319 3.999 4.320 -0.004 0.000 0.217 42 A C 2.114 179.562 177.584 -0.227 0.000 1.186 42 A CA 2.136 53.873 52.037 -0.499 0.000 0.624 42 A CB -0.971 17.820 19.000 -0.349 0.000 0.822 42 A HN 0.549 nan 8.150 nan 0.000 0.444 43 H N -0.208 118.781 119.070 -0.134 0.000 2.352 43 H HA -0.016 4.538 4.556 -0.003 0.000 0.299 43 H C 1.685 177.027 175.328 0.024 0.000 1.097 43 H CA 2.009 58.061 56.048 0.007 0.000 1.311 43 H CB -0.213 29.583 29.762 0.057 0.000 1.377 43 H HN 0.374 nan 8.280 nan 0.000 0.504 44 L N -0.427 120.798 121.223 0.004 0.000 2.291 44 L HA -0.071 4.266 4.340 -0.004 0.000 0.214 44 L C 2.217 178.987 176.870 -0.167 0.000 1.120 44 L CA 0.355 55.163 54.840 -0.054 0.000 0.799 44 L CB -0.205 41.851 42.059 -0.005 0.000 0.925 44 L HN 0.309 nan 8.230 nan 0.000 0.446 45 L N -0.017 121.064 121.223 -0.236 0.000 2.044 45 L HA -0.154 4.184 4.340 -0.004 0.000 0.205 45 L C 2.475 179.151 176.870 -0.323 0.000 1.075 45 L CA 1.780 56.409 54.840 -0.352 0.000 0.747 45 L CB -0.414 41.344 42.059 -0.501 0.000 0.903 45 L HN 0.043 nan 8.230 nan 0.000 0.435 46 K N -1.298 118.883 120.400 -0.365 0.000 2.032 46 K HA -0.129 4.188 4.320 -0.004 0.000 0.209 46 K C -0.312 175.974 176.600 -0.524 0.000 1.048 46 K CA 1.319 57.330 56.287 -0.460 0.000 0.927 46 K CB -0.196 31.852 32.500 -0.752 0.000 0.712 46 K HN 0.197 nan 8.250 nan 0.000 0.441 47 Y N -0.005 120.179 120.300 -0.194 0.000 2.376 47 Y HA 0.302 4.851 4.550 -0.001 0.000 0.340 47 Y C -0.618 175.207 175.900 -0.125 0.000 0.965 47 Y CA -1.492 56.505 58.100 -0.172 0.000 1.078 47 Y CB 1.653 39.932 38.460 -0.302 0.000 1.193 47 Y HN -0.100 nan 8.280 nan 0.000 0.452 48 D N 1.463 121.911 120.400 0.081 0.000 2.736 48 D HA 0.176 4.814 4.640 -0.004 0.000 0.243 48 D C 0.363 176.685 176.300 0.037 0.000 1.304 48 D CA -0.153 53.867 54.000 0.033 0.000 0.934 48 D CB 2.143 42.950 40.800 0.011 0.000 1.382 48 D HN 0.604 nan 8.370 nan 0.000 0.571 49 T N 2.871 117.441 114.554 0.028 0.000 2.624 49 T HA -0.156 4.192 4.350 -0.004 0.000 0.268 49 T C 1.768 176.474 174.700 0.010 0.000 1.041 49 T CA 1.339 63.453 62.100 0.022 0.000 1.159 49 T CB 0.085 68.966 68.868 0.021 0.000 0.863 49 T HN 0.460 nan 8.240 nan 0.000 0.434 50 M N 0.171 119.769 119.600 -0.003 0.000 2.534 50 M HA 0.200 4.678 4.480 -0.004 0.000 0.263 50 M C 1.928 178.222 176.300 -0.009 0.000 1.152 50 M CA 0.867 56.158 55.300 -0.015 0.000 1.145 50 M CB -0.522 32.055 32.600 -0.037 0.000 1.333 50 M HN 0.139 nan 8.290 nan 0.000 0.477 51 Q N 0.440 120.239 119.800 -0.001 0.000 2.392 51 Q HA 0.335 4.673 4.340 -0.004 0.000 0.203 51 Q C 0.796 176.803 176.000 0.013 0.000 0.917 51 Q CA 0.572 56.378 55.803 0.005 0.000 0.939 51 Q CB 0.507 29.252 28.738 0.010 0.000 1.063 51 Q HN 0.569 nan 8.270 nan 0.000 0.516 52 G N 1.685 110.497 108.800 0.020 0.000 2.746 52 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.685 52 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.685 52 G C -0.894 174.030 174.900 0.040 0.000 1.350 52 G CA -0.833 44.283 45.100 0.027 0.000 0.837 52 G HN 0.218 nan 8.290 nan 0.000 0.564 53 R N -0.672 119.852 120.500 0.040 0.000 2.640 53 R HA 0.250 4.587 4.340 -0.004 0.000 0.270 53 R C 0.550 176.863 176.300 0.022 0.000 1.024 53 R CA -0.141 55.971 56.100 0.020 0.000 1.085 53 R CB 0.299 30.608 30.300 0.014 0.000 0.963 53 R HN 0.513 nan 8.270 nan 0.000 0.426 54 F N 2.661 122.531 119.950 -0.133 0.000 2.578 54 F HA -0.079 4.445 4.527 -0.004 0.000 0.381 54 F C 1.491 177.253 175.800 -0.063 0.000 1.069 54 F CA 0.351 58.299 58.000 -0.087 0.000 1.231 54 F CB 0.723 39.661 39.000 -0.103 0.000 1.086 54 F HN 0.626 nan 8.300 nan 0.000 0.564 55 T N 2.069 116.183 114.554 -0.733 0.000 2.904 55 T HA 0.148 4.496 4.350 -0.004 0.000 0.267 55 T C 1.316 175.671 174.700 -0.576 0.000 1.059 55 T CA 0.608 62.393 62.100 -0.525 0.000 1.137 55 T CB -0.758 67.884 68.868 -0.376 0.000 0.879 55 T HN 0.637 nan 8.240 nan 0.000 0.467 56 G N 1.561 109.719 108.800 -1.071 0.000 2.582 56 G HA2 0.546 4.504 3.960 -0.004 0.000 0.232 56 G HA3 0.546 4.504 3.960 -0.004 0.000 0.232 56 G C -0.632 174.269 174.900 0.002 0.000 1.458 56 G CA -0.789 44.064 45.100 -0.412 0.000 1.062 56 G HN 0.678 nan 8.290 nan 0.000 0.566 57 E N -1.978 118.365 120.200 0.238 0.000 2.340 57 E HA 0.585 4.932 4.350 -0.004 0.000 0.273 57 E C -1.661 175.080 176.600 0.236 0.000 0.891 57 E CA -0.895 55.639 56.400 0.223 0.000 0.757 57 E CB 2.441 32.199 29.700 0.098 0.000 1.231 57 E HN 0.235 nan 8.360 nan 0.000 0.439 58 V N 1.046 121.037 119.914 0.128 0.000 2.680 58 V HA 0.537 4.655 4.120 -0.004 0.000 0.309 58 V C -0.492 175.623 176.094 0.035 0.000 1.052 58 V CA -0.731 61.598 62.300 0.049 0.000 0.908 58 V CB 1.629 33.380 31.823 -0.120 0.000 1.001 58 V HN 0.830 nan 8.190 nan 0.000 0.431 59 E N 2.182 122.419 120.200 0.061 0.000 2.291 59 E HA 0.475 4.823 4.350 -0.004 0.000 0.276 59 E C -1.702 174.948 176.600 0.082 0.000 0.896 59 E CA -0.522 55.913 56.400 0.058 0.000 0.774 59 E CB 2.604 32.341 29.700 0.062 0.000 1.227 59 E HN 0.477 nan 8.360 nan 0.000 0.413 60 V N 4.506 124.453 119.914 0.054 0.000 2.521 60 V HA 0.192 4.310 4.120 -0.004 0.000 0.286 60 V C 0.596 176.721 176.094 0.052 0.000 1.034 60 V CA 0.016 62.356 62.300 0.066 0.000 1.045 60 V CB 0.635 32.477 31.823 0.030 0.000 0.974 60 V HN 0.485 nan 8.190 nan 0.000 0.480 61 V N 1.468 121.411 119.914 0.049 0.000 3.119 61 V HA 0.643 4.761 4.120 -0.004 0.000 0.311 61 V C 1.004 177.091 176.094 -0.011 0.000 1.259 61 V CA -0.562 61.747 62.300 0.014 0.000 1.067 61 V CB 1.422 33.248 31.823 0.006 0.000 1.123 61 V HN 0.581 nan 8.190 nan 0.000 0.463 62 D N 1.824 122.211 120.400 -0.022 0.000 2.865 62 D HA -0.209 4.429 4.640 -0.004 0.000 0.271 62 D C 1.410 177.673 176.300 -0.063 0.000 1.158 62 D CA 3.104 57.082 54.000 -0.036 0.000 1.048 62 D CB -0.735 40.044 40.800 -0.035 0.000 1.380 62 D HN 1.088 nan 8.370 nan 0.000 0.520 63 G N -1.494 107.246 108.800 -0.099 0.000 3.820 63 G HA2 0.543 4.500 3.960 -0.004 0.000 0.293 63 G HA3 0.543 4.500 3.960 -0.004 0.000 0.293 63 G C 0.392 175.138 174.900 -0.257 0.000 1.152 63 G CA 0.557 45.556 45.100 -0.169 0.000 0.921 63 G HN 0.735 nan 8.290 nan 0.000 0.544 64 G N 0.047 108.737 108.800 -0.182 0.000 2.591 64 G HA2 0.447 4.405 3.960 -0.004 0.000 0.104 64 G HA3 0.447 4.405 3.960 -0.004 0.000 0.104 64 G C -1.174 173.704 174.900 -0.038 0.000 1.097 64 G CA -0.130 44.833 45.100 -0.228 0.000 1.076 64 G HN 0.775 nan 8.290 nan 0.000 0.485 65 F N -0.745 119.117 119.950 -0.147 0.000 2.631 65 F HA 0.889 5.414 4.527 -0.003 0.000 0.308 65 F C -0.541 175.219 175.800 -0.066 0.000 1.097 65 F CA -1.356 56.577 58.000 -0.112 0.000 0.952 65 F CB 1.886 40.798 39.000 -0.147 0.000 1.307 65 F HN 0.572 nan 8.300 nan 0.000 0.450 66 R N 1.818 122.417 120.500 0.164 0.000 2.255 66 R HA 0.753 5.091 4.340 -0.004 0.000 0.326 66 R C -2.095 174.322 176.300 0.195 0.000 0.986 66 R CA -0.550 55.622 56.100 0.120 0.000 0.847 66 R CB 1.492 31.837 30.300 0.076 0.000 1.111 66 R HN 0.732 nan 8.270 nan 0.000 0.452 67 V N 5.690 125.738 119.914 0.223 0.000 2.326 67 V HA 0.219 4.336 4.120 -0.004 0.000 0.281 67 V C -0.442 175.796 176.094 0.240 0.000 1.015 67 V CA -0.955 61.519 62.300 0.291 0.000 0.823 67 V CB 0.839 32.930 31.823 0.448 0.000 1.009 67 V HN 1.085 nan 8.190 nan 0.000 0.436 68 N N 4.659 123.480 118.700 0.202 0.000 2.650 68 N HA -0.217 4.521 4.740 -0.004 0.000 0.272 68 N C 1.217 176.783 175.510 0.093 0.000 1.058 68 N CA 0.910 54.042 53.050 0.136 0.000 0.765 68 N CB -0.749 37.820 38.487 0.135 0.000 0.902 68 N HN 1.304 nan 8.380 nan 0.000 0.551 69 G N -0.382 108.463 108.800 0.076 0.000 2.708 69 G HA2 -0.420 3.538 3.960 -0.004 0.000 0.229 69 G HA3 -0.420 3.538 3.960 -0.004 0.000 0.229 69 G C 0.183 175.110 174.900 0.045 0.000 1.236 69 G CA 0.731 45.861 45.100 0.050 0.000 0.749 69 G HN 0.516 nan 8.290 nan 0.000 0.515 70 K N 1.684 122.117 120.400 0.056 0.000 2.326 70 K HA 0.486 4.804 4.320 -0.004 0.000 0.275 70 K C 0.135 176.756 176.600 0.035 0.000 1.018 70 K CA -0.049 56.262 56.287 0.040 0.000 0.962 70 K CB 1.231 33.758 32.500 0.045 0.000 0.953 70 K HN 0.452 nan 8.250 nan 0.000 0.475 71 E N 2.069 122.266 120.200 -0.005 0.000 2.216 71 E HA 0.231 4.578 4.350 -0.004 0.000 0.279 71 E C -1.334 175.195 176.600 -0.119 0.000 0.997 71 E CA -0.742 55.624 56.400 -0.056 0.000 0.817 71 E CB 1.107 30.774 29.700 -0.055 0.000 1.096 71 E HN 0.177 nan 8.360 nan 0.000 0.393 72 V N 5.532 125.279 119.914 -0.277 0.000 2.409 72 V HA 0.267 4.385 4.120 -0.004 0.000 0.291 72 V C -0.160 175.606 176.094 -0.545 0.000 1.020 72 V CA -1.019 61.024 62.300 -0.429 0.000 0.848 72 V CB 1.465 32.868 31.823 -0.699 0.000 0.990 72 V HN 0.616 nan 8.190 nan 0.000 0.430 73 K N 3.110 123.308 120.400 -0.337 0.000 2.298 73 K HA 0.443 4.761 4.320 -0.004 0.000 0.280 73 K C 0.286 176.579 176.600 -0.511 0.000 1.032 73 K CA 0.119 56.176 56.287 -0.383 0.000 0.958 73 K CB 1.582 33.979 32.500 -0.173 0.000 0.978 73 K HN 0.868 nan 8.250 nan 0.000 0.472 74 S N 2.449 117.735 115.700 -0.690 0.000 2.536 74 S HA 0.792 5.260 4.470 -0.004 0.000 0.298 74 S C -0.800 173.323 174.600 -0.796 0.000 1.083 74 S CA -0.769 57.114 58.200 -0.528 0.000 0.995 74 S CB 0.803 63.849 63.200 -0.257 0.000 1.058 74 S HN 0.338 nan 8.310 nan 0.000 0.488 75 F N 0.385 120.332 119.950 -0.005 0.000 2.620 75 F HA 0.626 5.151 4.527 -0.004 0.000 0.320 75 F C 0.669 176.465 175.800 -0.006 0.000 1.069 75 F CA -0.959 57.030 58.000 -0.018 0.000 0.953 75 F CB 2.519 41.487 39.000 -0.053 0.000 1.322 75 F HN 0.565 nan 8.300 nan 0.000 0.479 76 S N 0.843 116.649 115.700 0.175 0.000 2.256 76 S HA 0.211 4.679 4.470 -0.004 0.000 0.210 76 S C -0.743 173.895 174.600 0.064 0.000 1.329 76 S CA -0.318 57.938 58.200 0.093 0.000 1.267 76 S CB -0.291 62.941 63.200 0.052 0.000 1.086 76 S HN 0.350 nan 8.310 nan 0.000 0.468 77 E N 3.048 123.283 120.200 0.057 0.000 2.073 77 E HA 0.248 4.596 4.350 -0.004 0.000 0.269 77 E C -1.819 174.779 176.600 -0.003 0.000 0.917 77 E CA -2.231 54.164 56.400 -0.007 0.000 0.757 77 E CB 1.611 31.254 29.700 -0.094 0.000 1.111 77 E HN 0.184 nan 8.360 nan 0.000 0.410 78 P HA -0.095 nan 4.420 nan 0.000 0.219 78 P C 0.280 177.618 177.300 0.064 0.000 1.150 78 P CA 0.668 63.774 63.100 0.011 0.000 0.814 78 P CB 0.468 32.157 31.700 -0.019 0.000 0.787 79 D N -0.189 120.224 120.400 0.022 0.000 2.411 79 D HA 0.344 4.982 4.640 -0.004 0.000 0.225 79 D C 1.281 177.548 176.300 -0.055 0.000 1.156 79 D CA -0.404 53.618 54.000 0.037 0.000 0.874 79 D CB 0.823 41.622 40.800 -0.002 0.000 1.034 79 D HN -0.089 nan 8.370 nan 0.000 0.502 80 A N 3.110 125.893 122.820 -0.062 0.000 1.986 80 A HA -0.207 4.110 4.320 -0.004 0.000 0.220 80 A C 2.141 179.493 177.584 -0.386 0.000 1.171 80 A CA 1.986 53.794 52.037 -0.383 0.000 0.640 80 A CB -0.707 17.699 19.000 -0.990 0.000 0.811 80 A HN 0.636 nan 8.150 nan 0.000 0.451 81 S N -0.516 115.051 115.700 -0.222 0.000 2.469 81 S HA -0.110 4.358 4.470 -0.004 0.000 0.238 81 S C 1.443 175.914 174.600 -0.214 0.000 0.998 81 S CA 1.487 59.581 58.200 -0.176 0.000 0.957 81 S CB -0.305 62.848 63.200 -0.079 0.000 0.764 81 S HN 0.622 nan 8.310 nan 0.000 0.514 82 K N 0.322 120.574 120.400 -0.248 0.000 2.404 82 K HA 0.348 4.666 4.320 -0.004 0.000 0.194 82 K C -0.210 176.134 176.600 -0.427 0.000 1.023 82 K CA -0.194 55.936 56.287 -0.261 0.000 1.094 82 K CB 0.032 32.422 32.500 -0.184 0.000 0.841 82 K HN 0.403 nan 8.250 nan 0.000 0.523 83 L N 2.780 123.612 121.223 -0.652 0.000 2.397 83 L HA 0.140 4.478 4.340 -0.004 0.000 0.271 83 L C -1.838 174.415 176.870 -1.027 0.000 1.148 83 L CA -1.782 52.373 54.840 -1.142 0.000 0.825 83 L CB 0.521 41.448 42.059 -1.886 0.000 1.117 83 L HN -0.104 nan 8.230 nan 0.000 0.456 84 P HA 0.016 nan 4.420 nan 0.000 0.218 84 P C 0.281 177.533 177.300 -0.080 0.000 1.793 84 P CA 0.033 62.865 63.100 -0.445 0.000 0.941 84 P CB -0.272 31.202 31.700 -0.377 0.000 1.919 85 W N 0.656 121.880 121.300 -0.127 0.000 2.436 85 W HA -0.078 4.579 4.660 -0.005 0.000 0.284 85 W C 2.349 178.844 176.519 -0.041 0.000 1.225 85 W CA -0.096 57.209 57.345 -0.066 0.000 1.271 85 W CB -0.251 29.191 29.460 -0.031 0.000 1.114 85 W HN 0.101 nan 8.180 nan 0.000 0.559 86 K N 1.395 121.901 120.400 0.176 0.000 2.001 86 K HA -0.277 4.041 4.320 -0.004 0.000 0.214 86 K C 1.518 178.165 176.600 0.078 0.000 1.050 86 K CA 2.421 58.764 56.287 0.093 0.000 0.934 86 K CB -0.640 31.885 32.500 0.042 0.000 0.718 86 K HN -0.077 nan 8.250 nan 0.000 0.443 87 D N -0.493 119.944 120.400 0.062 0.000 2.144 87 D HA -0.108 4.530 4.640 -0.004 0.000 0.199 87 D C 1.434 177.784 176.300 0.084 0.000 0.984 87 D CA 1.119 55.153 54.000 0.057 0.000 0.834 87 D CB 0.118 40.941 40.800 0.037 0.000 0.955 87 D HN 0.296 nan 8.370 nan 0.000 0.465 88 L N -0.566 120.736 121.223 0.132 0.000 2.592 88 L HA 0.205 4.542 4.340 -0.004 0.000 0.227 88 L C 0.207 177.126 176.870 0.081 0.000 1.127 88 L CA -0.064 54.857 54.840 0.134 0.000 0.884 88 L CB -0.411 41.783 42.059 0.225 0.000 1.065 88 L HN 0.015 nan 8.230 nan 0.000 0.457 89 N N 0.705 119.448 118.700 0.073 0.000 2.738 89 N HA -0.171 4.567 4.740 -0.004 0.000 0.249 89 N C -0.300 175.209 175.510 -0.003 0.000 1.047 89 N CA 0.026 53.096 53.050 0.035 0.000 0.707 89 N CB -0.524 37.975 38.487 0.020 0.000 0.937 89 N HN 0.098 nan 8.380 nan 0.000 0.545 90 I N 0.564 121.125 120.570 -0.015 0.000 2.517 90 I HA -0.033 4.134 4.170 -0.004 0.000 0.285 90 I C 1.396 177.445 176.117 -0.115 0.000 1.106 90 I CA 0.431 61.650 61.300 -0.134 0.000 1.402 90 I CB 0.691 38.481 38.000 -0.350 0.000 1.399 90 I HN 0.236 nan 8.210 nan 0.000 0.535 91 D N 5.327 125.656 120.400 -0.118 0.000 2.149 91 D HA 0.031 4.669 4.640 -0.004 0.000 0.206 91 D C 0.347 176.582 176.300 -0.109 0.000 0.967 91 D CA 1.328 55.274 54.000 -0.090 0.000 0.848 91 D CB 0.602 41.357 40.800 -0.074 0.000 0.998 91 D HN 0.268 nan 8.370 nan 0.000 0.474 92 V N 1.268 121.089 119.914 -0.156 0.000 2.733 92 V HA 0.244 4.361 4.120 -0.004 0.000 0.306 92 V C -0.222 175.716 176.094 -0.260 0.000 1.084 92 V CA -0.898 61.305 62.300 -0.162 0.000 0.905 92 V CB 2.807 34.565 31.823 -0.109 0.000 1.010 92 V HN -0.261 nan 8.190 nan 0.000 0.424 93 V N 5.453 125.183 119.914 -0.307 0.000 2.406 93 V HA 0.318 4.436 4.120 -0.004 0.000 0.272 93 V C 0.206 176.146 176.094 -0.258 0.000 1.043 93 V CA -0.371 61.685 62.300 -0.406 0.000 0.915 93 V CB 1.493 32.947 31.823 -0.616 0.000 0.988 93 V HN 0.644 nan 8.190 nan 0.000 0.466 94 L N 4.585 125.703 121.223 -0.175 0.000 2.342 94 L HA 0.297 4.634 4.340 -0.004 0.000 0.285 94 L C 0.431 177.270 176.870 -0.050 0.000 1.095 94 L CA -0.162 54.635 54.840 -0.071 0.000 0.843 94 L CB 0.921 42.977 42.059 -0.005 0.000 1.201 94 L HN 0.688 nan 8.230 nan 0.000 0.445 95 E N 3.350 123.528 120.200 -0.037 0.000 1.963 95 E HA 0.146 4.494 4.350 -0.004 0.000 0.274 95 E C -0.429 176.251 176.600 0.134 0.000 1.061 95 E CA -0.297 56.111 56.400 0.013 0.000 0.847 95 E CB 0.365 30.065 29.700 0.001 0.000 1.083 95 E HN 0.521 nan 8.360 nan 0.000 0.402 96 C N 3.152 122.550 119.300 0.164 0.000 2.976 96 C HA 0.159 4.617 4.460 -0.004 0.000 0.274 96 C C 1.711 176.830 174.990 0.214 0.000 1.487 96 C CA 0.279 59.409 59.018 0.186 0.000 1.789 96 C CB -1.154 26.687 27.740 0.169 0.000 2.771 96 C HN 0.823 nan 8.230 nan 0.000 0.551 97 T N -2.457 112.261 114.554 0.274 0.000 3.009 97 T HA 0.259 4.606 4.350 -0.004 0.000 0.258 97 T C 1.819 176.758 174.700 0.398 0.000 1.063 97 T CA 1.575 63.865 62.100 0.318 0.000 1.139 97 T CB -0.146 68.950 68.868 0.381 0.000 0.890 97 T HN 1.019 nan 8.240 nan 0.000 0.471 98 G N 0.463 109.483 108.800 0.367 0.000 2.179 98 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.260 98 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.260 98 G C 0.444 175.513 174.900 0.282 0.000 0.977 98 G CA 0.271 45.548 45.100 0.296 0.000 0.641 98 G HN 0.570 nan 8.290 nan 0.000 0.533 99 F N -0.891 119.152 119.950 0.156 0.000 2.678 99 F HA 0.433 4.957 4.527 -0.005 0.000 0.305 99 F C 1.044 176.744 175.800 -0.167 0.000 1.090 99 F CA -0.260 57.736 58.000 -0.006 0.000 1.272 99 F CB 0.643 39.613 39.000 -0.049 0.000 1.060 99 F HN 0.220 nan 8.300 nan 0.000 0.576 100 Y N -0.453 119.997 120.300 0.251 0.000 2.634 100 Y HA 0.122 4.669 4.550 -0.004 0.000 0.292 100 Y C 0.984 176.974 175.900 0.151 0.000 0.996 100 Y CA -0.703 57.516 58.100 0.198 0.000 1.165 100 Y CB 0.056 38.668 38.460 0.254 0.000 1.194 100 Y HN -0.130 nan 8.280 nan 0.000 0.585 101 T N -2.647 112.024 114.554 0.195 0.000 3.607 101 T HA 0.295 4.642 4.350 -0.004 0.000 0.225 101 T C -0.498 174.266 174.700 0.107 0.000 0.904 101 T CA -0.142 62.044 62.100 0.143 0.000 0.962 101 T CB -0.373 68.551 68.868 0.095 0.000 1.221 101 T HN 0.326 nan 8.240 nan 0.000 0.641 102 D N -0.440 120.039 120.400 0.132 0.000 2.769 102 D HA 0.242 4.880 4.640 -0.004 0.000 0.219 102 D C 0.817 177.191 176.300 0.123 0.000 1.245 102 D CA -0.782 53.278 54.000 0.101 0.000 0.801 102 D CB 1.497 42.340 40.800 0.072 0.000 1.598 102 D HN -0.161 nan 8.370 nan 0.000 0.485 103 K N 1.481 121.940 120.400 0.098 0.000 2.044 103 K HA -0.144 4.173 4.320 -0.004 0.000 0.210 103 K C 0.569 177.234 176.600 0.107 0.000 1.049 103 K CA 1.674 58.020 56.287 0.098 0.000 0.927 103 K CB -0.084 32.460 32.500 0.073 0.000 0.713 103 K HN 0.542 nan 8.250 nan 0.000 0.443 104 D N 0.310 120.766 120.400 0.092 0.000 2.149 104 D HA -0.073 4.565 4.640 -0.004 0.000 0.201 104 D C 1.956 178.327 176.300 0.119 0.000 0.972 104 D CA 0.894 54.947 54.000 0.089 0.000 0.835 104 D CB 0.069 40.907 40.800 0.063 0.000 0.966 104 D HN 0.238 nan 8.370 nan 0.000 0.476 105 K N 0.776 121.259 120.400 0.138 0.000 2.002 105 K HA -0.042 4.275 4.320 -0.004 0.000 0.209 105 K C 2.085 178.904 176.600 0.366 0.000 1.048 105 K CA 1.220 57.629 56.287 0.203 0.000 0.930 105 K CB -0.129 32.457 32.500 0.144 0.000 0.714 105 K HN -0.001 nan 8.250 nan 0.000 0.438 106 A N 1.268 124.292 122.820 0.339 0.000 2.125 106 A HA -0.215 4.102 4.320 -0.004 0.000 0.219 106 A C 2.026 179.768 177.584 0.264 0.000 1.156 106 A CA 1.415 53.664 52.037 0.354 0.000 0.671 106 A CB -0.425 18.741 19.000 0.276 0.000 0.794 106 A HN 0.289 nan 8.150 nan 0.000 0.459 107 Q N 0.245 120.160 119.800 0.191 0.000 2.297 107 Q HA -0.070 4.267 4.340 -0.004 0.000 0.208 107 Q C 1.844 177.915 176.000 0.118 0.000 0.981 107 Q CA 1.775 57.661 55.803 0.139 0.000 0.876 107 Q CB -0.670 28.131 28.738 0.104 0.000 0.921 107 Q HN 0.578 nan 8.270 nan 0.000 0.446 108 A N -0.046 122.835 122.820 0.101 0.000 1.986 108 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 108 A C 1.796 179.349 177.584 -0.052 0.000 1.171 108 A CA 1.776 53.816 52.037 0.005 0.000 0.640 108 A CB -0.928 18.075 19.000 0.006 0.000 0.811 108 A HN 0.608 nan 8.150 nan 0.000 0.451 109 H N -0.619 118.500 119.070 0.081 0.000 2.395 109 H HA -0.042 4.512 4.556 -0.004 0.000 0.299 109 H C 2.133 177.580 175.328 0.199 0.000 1.070 109 H CA 1.488 57.650 56.048 0.190 0.000 1.356 109 H CB -0.148 29.713 29.762 0.166 0.000 1.401 109 H HN 0.385 nan 8.280 nan 0.000 0.524 110 I N 1.199 121.908 120.570 0.232 0.000 2.179 110 I HA -0.194 3.973 4.170 -0.004 0.000 0.242 110 I C 2.044 178.229 176.117 0.112 0.000 1.088 110 I CA 1.116 62.505 61.300 0.149 0.000 1.357 110 I CB -0.999 37.065 38.000 0.107 0.000 1.051 110 I HN 0.249 nan 8.210 nan 0.000 0.409 111 E N 1.167 121.416 120.200 0.083 0.000 2.153 111 E HA -0.127 4.220 4.350 -0.004 0.000 0.194 111 E C 2.188 178.806 176.600 0.030 0.000 0.988 111 E CA 1.213 57.639 56.400 0.044 0.000 0.811 111 E CB -0.158 29.556 29.700 0.022 0.000 0.746 111 E HN 0.487 nan 8.360 nan 0.000 0.466 112 A N 0.130 122.973 122.820 0.039 0.000 2.168 112 A HA 0.165 4.482 4.320 -0.004 0.000 0.215 112 A C 1.818 179.454 177.584 0.087 0.000 1.152 112 A CA 1.095 53.123 52.037 -0.015 0.000 0.716 112 A CB -0.178 18.733 19.000 -0.147 0.000 0.794 112 A HN 0.372 nan 8.150 nan 0.000 0.465 113 G N -2.776 106.116 108.800 0.153 0.000 2.205 113 G HA2 0.207 4.165 3.960 -0.004 0.000 0.180 113 G HA3 0.207 4.165 3.960 -0.004 0.000 0.180 113 G C 0.340 175.344 174.900 0.173 0.000 1.004 113 G CA 0.047 45.236 45.100 0.147 0.000 0.670 113 G HN 1.422 nan 8.290 nan 0.000 0.496 114 A N 0.346 123.305 122.820 0.232 0.000 2.371 114 A HA 0.703 5.020 4.320 -0.004 0.000 0.257 114 A C 1.282 178.897 177.584 0.051 0.000 1.089 114 A CA 0.871 52.963 52.037 0.091 0.000 0.794 114 A CB 0.435 19.441 19.000 0.009 0.000 1.029 114 A HN 0.329 nan 8.150 nan 0.000 0.488 115 K N 0.623 121.023 120.400 0.000 0.000 2.076 115 K HA 0.004 4.321 4.320 -0.004 0.000 0.204 115 K C 0.062 176.663 176.600 0.001 0.000 1.051 115 K CA 1.140 57.428 56.287 0.003 0.000 0.949 115 K CB -0.021 32.472 32.500 -0.013 0.000 0.726 115 K HN 0.655 nan 8.250 nan 0.000 0.443 116 K N 0.343 120.729 120.400 -0.024 0.000 2.512 116 K HA 0.434 4.752 4.320 -0.004 0.000 0.263 116 K C -1.495 175.078 176.600 -0.045 0.000 0.966 116 K CA -0.723 55.554 56.287 -0.018 0.000 0.851 116 K CB 3.126 35.613 32.500 -0.021 0.000 1.395 116 K HN -0.271 nan 8.250 nan 0.000 0.440 117 V N 2.302 122.204 119.914 -0.020 0.000 2.531 117 V HA 0.384 4.502 4.120 -0.004 0.000 0.301 117 V C -1.355 174.733 176.094 -0.010 0.000 1.034 117 V CA -0.884 61.389 62.300 -0.046 0.000 0.865 117 V CB 1.651 33.473 31.823 -0.002 0.000 0.995 117 V HN 0.529 nan 8.190 nan 0.000 0.424 118 L N 6.740 127.948 121.223 -0.026 0.000 2.294 118 L HA 0.654 4.991 4.340 -0.004 0.000 0.283 118 L C -0.504 176.390 176.870 0.040 0.000 1.015 118 L CA 0.138 54.989 54.840 0.017 0.000 0.831 118 L CB 1.050 43.114 42.059 0.008 0.000 1.217 118 L HN 0.544 nan 8.230 nan 0.000 0.420 119 I N 3.514 124.134 120.570 0.085 0.000 2.428 119 I HA 0.242 4.409 4.170 -0.004 0.000 0.289 119 I C 0.923 177.144 176.117 0.173 0.000 1.019 119 I CA -0.163 61.212 61.300 0.126 0.000 1.351 119 I CB 1.605 39.691 38.000 0.144 0.000 1.412 119 I HN 0.776 nan 8.210 nan 0.000 0.513 120 S N 4.617 120.442 115.700 0.209 0.000 2.767 120 S HA 0.667 5.134 4.470 -0.004 0.000 0.253 120 S C 0.054 174.815 174.600 0.269 0.000 1.082 120 S CA -0.265 58.139 58.200 0.340 0.000 1.148 120 S CB -0.320 63.079 63.200 0.332 0.000 0.808 120 S HN 0.787 nan 8.310 nan 0.000 0.466 121 A N 0.757 123.703 122.820 0.210 0.000 2.566 121 A HA 0.767 5.084 4.320 -0.004 0.000 0.290 121 A C -3.349 174.303 177.584 0.113 0.000 1.071 121 A CA -1.548 50.545 52.037 0.094 0.000 0.658 121 A CB 0.035 19.071 19.000 0.061 0.000 1.285 121 A HN 0.288 nan 8.150 nan 0.000 0.427 122 P HA 0.465 nan 4.420 nan 0.000 0.269 122 P C -0.548 176.796 177.300 0.073 0.000 1.215 122 P CA 0.418 63.561 63.100 0.072 0.000 0.780 122 P CB 0.952 32.679 31.700 0.046 0.000 0.898 123 A N 0.988 123.852 122.820 0.073 0.000 2.520 123 A HA 0.655 4.973 4.320 -0.004 0.000 0.298 123 A C -0.141 177.479 177.584 0.060 0.000 1.051 123 A CA -0.438 51.643 52.037 0.074 0.000 0.690 123 A CB 0.794 19.852 19.000 0.096 0.000 1.281 123 A HN 0.529 nan 8.150 nan 0.000 0.402 124 T N -0.417 114.169 114.554 0.053 0.000 2.816 124 T HA 0.748 5.096 4.350 -0.004 0.000 0.282 124 T C 0.720 175.448 174.700 0.048 0.000 0.993 124 T CA 0.289 62.414 62.100 0.042 0.000 0.994 124 T CB 1.095 69.982 68.868 0.031 0.000 1.025 124 T HN 2.673 nan 8.240 nan 0.000 0.529 125 G N 1.159 109.983 108.800 0.040 0.000 2.699 125 G HA2 0.073 4.031 3.960 -0.004 0.000 0.686 125 G HA3 0.073 4.031 3.960 -0.004 0.000 0.686 125 G C -0.840 174.084 174.900 0.040 0.000 1.301 125 G CA -0.377 44.747 45.100 0.040 0.000 0.816 125 G HN 1.288 nan 8.290 nan 0.000 0.595 126 D N 0.189 120.611 120.400 0.037 0.000 2.402 126 D HA 0.468 5.106 4.640 -0.004 0.000 0.235 126 D C 0.374 176.698 176.300 0.040 0.000 1.226 126 D CA 0.032 54.052 54.000 0.035 0.000 0.918 126 D CB 0.483 41.300 40.800 0.028 0.000 1.043 126 D HN 1.104 nan 8.370 nan 0.000 0.506 127 L N -0.898 120.351 121.223 0.044 0.000 2.491 127 L HA 0.626 4.963 4.340 -0.004 0.000 0.254 127 L C -0.463 176.437 176.870 0.049 0.000 1.048 127 L CA -1.262 53.608 54.840 0.050 0.000 0.855 127 L CB 0.774 42.869 42.059 0.060 0.000 1.466 127 L HN -0.043 nan 8.230 nan 0.000 0.409 128 K N -0.036 120.396 120.400 0.053 0.000 2.172 128 K HA 0.648 4.966 4.320 -0.004 0.000 0.276 128 K C -0.792 175.846 176.600 0.063 0.000 1.013 128 K CA -0.482 55.837 56.287 0.054 0.000 0.913 128 K CB 1.195 33.729 32.500 0.056 0.000 1.055 128 K HN 0.694 nan 8.250 nan 0.000 0.461 129 T N 3.860 118.448 114.554 0.058 0.000 2.756 129 T HA 0.356 4.703 4.350 -0.004 0.000 0.290 129 T C -0.197 174.543 174.700 0.067 0.000 0.985 129 T CA -0.628 61.513 62.100 0.068 0.000 0.955 129 T CB 0.312 69.216 68.868 0.060 0.000 0.930 129 T HN 0.245 nan 8.240 nan 0.000 0.451 130 I N 3.918 124.539 120.570 0.085 0.000 2.378 130 I HA 0.389 4.557 4.170 -0.004 0.000 0.291 130 I C -0.158 176.015 176.117 0.094 0.000 0.992 130 I CA -1.139 60.214 61.300 0.089 0.000 1.154 130 I CB 1.613 39.686 38.000 0.123 0.000 1.315 130 I HN 0.300 nan 8.210 nan 0.000 0.448 131 V N 7.032 126.992 119.914 0.075 0.000 2.334 131 V HA 0.269 4.387 4.120 -0.004 0.000 0.281 131 V C 0.017 176.175 176.094 0.107 0.000 1.016 131 V CA -0.791 61.558 62.300 0.082 0.000 0.832 131 V CB 1.243 33.091 31.823 0.042 0.000 0.999 131 V HN 0.496 nan 8.190 nan 0.000 0.439 132 F N 6.038 125.986 119.950 -0.004 0.000 2.607 132 F HA 0.100 4.625 4.527 -0.004 0.000 0.374 132 F C 1.462 177.296 175.800 0.056 0.000 1.104 132 F CA 1.029 59.014 58.000 -0.025 0.000 1.296 132 F CB 0.197 39.099 39.000 -0.163 0.000 1.085 132 F HN 0.748 nan 8.300 nan 0.000 0.584 133 N N 2.048 120.543 118.700 -0.342 0.000 2.936 133 N HA -0.220 4.517 4.740 -0.004 0.000 0.236 133 N C 0.741 176.194 175.510 -0.095 0.000 0.930 133 N CA 1.596 54.551 53.050 -0.158 0.000 0.966 133 N CB -1.143 37.339 38.487 -0.008 0.000 1.090 133 N HN 0.713 nan 8.380 nan 0.000 0.592 134 T N -0.598 113.903 114.554 -0.088 0.000 3.087 134 T HA 0.084 4.431 4.350 -0.004 0.000 0.237 134 T C 1.118 175.726 174.700 -0.152 0.000 0.990 134 T CA 1.015 63.048 62.100 -0.113 0.000 1.160 134 T CB 0.162 68.978 68.868 -0.086 0.000 0.923 134 T HN 0.456 nan 8.240 nan 0.000 0.442 135 N N 1.196 119.812 118.700 -0.141 0.000 2.390 135 N HA -0.020 4.718 4.740 -0.004 0.000 0.259 135 N C 0.811 176.215 175.510 -0.176 0.000 1.395 135 N CA -0.241 52.709 53.050 -0.166 0.000 0.852 135 N CB -0.839 37.597 38.487 -0.084 0.000 1.371 135 N HN 0.561 nan 8.380 nan 0.000 0.491 136 H N -0.365 118.552 119.070 -0.255 0.000 2.545 136 H HA 0.071 4.625 4.556 -0.004 0.000 0.282 136 H C 0.413 175.626 175.328 -0.191 0.000 1.020 136 H CA 0.634 56.527 56.048 -0.259 0.000 1.243 136 H CB 0.163 29.608 29.762 -0.528 0.000 1.377 136 H HN 0.321 nan 8.280 nan 0.000 0.581 137 Q N 0.588 120.060 119.800 -0.547 0.000 2.451 137 Q HA -0.016 4.321 4.340 -0.004 0.000 0.206 137 Q C 1.311 177.280 176.000 -0.052 0.000 0.947 137 Q CA 0.288 55.945 55.803 -0.243 0.000 0.937 137 Q CB 0.289 28.829 28.738 -0.330 0.000 1.025 137 Q HN 0.633 nan 8.270 nan 0.000 0.511 138 E N 0.293 120.462 120.200 -0.052 0.000 2.418 138 E HA -0.035 4.312 4.350 -0.004 0.000 0.197 138 E C -0.188 176.444 176.600 0.053 0.000 1.026 138 E CA 0.154 56.552 56.400 -0.002 0.000 0.862 138 E CB 0.223 29.915 29.700 -0.014 0.000 0.799 138 E HN 0.274 nan 8.360 nan 0.000 0.518 139 L N 1.449 122.743 121.223 0.118 0.000 2.380 139 L HA 0.064 4.401 4.340 -0.004 0.000 0.273 139 L C 0.541 177.484 176.870 0.121 0.000 1.138 139 L CA -0.230 54.700 54.840 0.150 0.000 0.832 139 L CB 0.671 42.880 42.059 0.251 0.000 1.124 139 L HN 0.088 nan 8.230 nan 0.000 0.454 140 D N -0.245 120.191 120.400 0.061 0.000 2.500 140 D HA 0.155 4.793 4.640 -0.004 0.000 0.217 140 D C 1.099 177.396 176.300 -0.005 0.000 1.159 140 D CA 0.399 54.415 54.000 0.025 0.000 0.828 140 D CB 0.893 41.705 40.800 0.020 0.000 1.039 140 D HN 0.672 nan 8.370 nan 0.000 0.512 141 G N 0.511 109.309 108.800 -0.003 0.000 2.176 141 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.253 141 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.253 141 G C 1.063 175.958 174.900 -0.007 0.000 0.979 141 G CA 0.639 45.726 45.100 -0.022 0.000 0.641 141 G HN 0.804 nan 8.290 nan 0.000 0.530 142 S N -0.447 115.256 115.700 0.005 0.000 2.575 142 S HA 0.422 4.890 4.470 -0.004 0.000 0.215 142 S C 0.465 175.075 174.600 0.017 0.000 0.966 142 S CA 0.601 58.807 58.200 0.009 0.000 0.911 142 S CB 0.464 63.670 63.200 0.010 0.000 0.780 142 S HN 0.480 nan 8.310 nan 0.000 0.514 143 E N 2.036 122.251 120.200 0.024 0.000 2.354 143 E HA 0.328 4.676 4.350 -0.004 0.000 0.269 143 E C 1.199 177.817 176.600 0.030 0.000 1.036 143 E CA 0.304 56.723 56.400 0.032 0.000 0.876 143 E CB 1.161 30.888 29.700 0.044 0.000 1.009 143 E HN 0.422 nan 8.360 nan 0.000 0.416 144 T N -1.587 112.988 114.554 0.035 0.000 3.034 144 T HA 0.168 4.515 4.350 -0.004 0.000 0.248 144 T C 0.506 175.232 174.700 0.045 0.000 1.040 144 T CA -0.119 62.003 62.100 0.037 0.000 1.107 144 T CB 0.318 69.210 68.868 0.041 0.000 0.932 144 T HN 0.156 nan 8.240 nan 0.000 0.474 145 V N 2.010 121.956 119.914 0.053 0.000 2.569 145 V HA 0.676 4.793 4.120 -0.004 0.000 0.301 145 V C -0.959 175.174 176.094 0.065 0.000 1.044 145 V CA -0.915 61.424 62.300 0.064 0.000 0.874 145 V CB 1.976 33.848 31.823 0.082 0.000 1.002 145 V HN 0.252 nan 8.190 nan 0.000 0.424 146 V N 2.715 122.669 119.914 0.066 0.000 2.876 146 V HA 0.633 4.751 4.120 -0.004 0.000 0.312 146 V C -0.030 176.115 176.094 0.085 0.000 1.085 146 V CA -0.550 61.794 62.300 0.074 0.000 0.945 146 V CB 2.363 34.231 31.823 0.075 0.000 1.017 146 V HN 0.849 nan 8.190 nan 0.000 0.428 147 S N 1.981 117.736 115.700 0.092 0.000 2.489 147 S HA 0.540 5.008 4.470 -0.004 0.000 0.291 147 S C 1.001 175.673 174.600 0.119 0.000 1.151 147 S CA 0.160 58.426 58.200 0.110 0.000 1.082 147 S CB 1.364 64.628 63.200 0.106 0.000 1.019 147 S HN 1.123 nan 8.310 nan 0.000 0.492 148 G N 2.708 111.597 108.800 0.148 0.000 3.262 148 G HA2 0.491 4.448 3.960 -0.004 0.000 0.228 148 G HA3 0.491 4.448 3.960 -0.004 0.000 0.228 148 G C 0.776 175.814 174.900 0.230 0.000 1.197 148 G CA 0.368 45.550 45.100 0.137 0.000 0.819 148 G HN 1.596 nan 8.290 nan 0.000 0.531 149 A N -0.516 122.437 122.820 0.221 0.000 6.366 149 A HA 0.080 4.397 4.320 -0.004 0.000 0.248 149 A C 0.889 178.646 177.584 0.289 0.000 2.181 149 A CA 0.731 52.897 52.037 0.215 0.000 0.702 149 A CB -1.609 17.491 19.000 0.167 0.000 1.003 149 A HN 1.949 nan 8.150 nan 0.000 0.367 150 S N -1.559 114.239 115.700 0.164 0.000 2.745 150 S HA 0.532 5.000 4.470 -0.004 0.000 0.292 150 S C 1.497 176.121 174.600 0.040 0.000 1.133 150 S CA 0.197 58.390 58.200 -0.013 0.000 0.998 150 S CB 0.903 64.086 63.200 -0.028 0.000 1.087 150 S HN 2.386 nan 8.310 nan 0.000 0.551 151 C N -0.183 119.031 119.300 -0.143 0.000 2.429 151 C HA -0.008 4.450 4.460 -0.004 0.000 0.277 151 C C 2.544 177.487 174.990 -0.079 0.000 1.262 151 C CA 1.221 60.299 59.018 0.101 0.000 1.733 151 C CB -2.292 25.570 27.740 0.204 0.000 2.010 151 C HN 0.897 nan 8.230 nan 0.000 0.483 152 T N 1.500 115.986 114.554 -0.113 0.000 2.746 152 T HA -0.119 4.228 4.350 -0.004 0.000 0.267 152 T C 1.856 176.415 174.700 -0.234 0.000 1.039 152 T CA 2.336 64.255 62.100 -0.302 0.000 1.142 152 T CB -0.730 68.102 68.868 -0.060 0.000 0.866 152 T HN 0.712 nan 8.240 nan 0.000 0.444 153 T N 2.557 117.061 114.554 -0.085 0.000 2.746 153 T HA -0.102 4.245 4.350 -0.004 0.000 0.267 153 T C 1.951 176.627 174.700 -0.039 0.000 1.039 153 T CA 0.931 63.007 62.100 -0.040 0.000 1.142 153 T CB -0.358 68.521 68.868 0.019 0.000 0.866 153 T HN 0.428 nan 8.240 nan 0.000 0.444 154 N N 1.175 119.878 118.700 0.005 0.000 2.244 154 N HA -0.092 4.645 4.740 -0.004 0.000 0.183 154 N C 2.243 177.730 175.510 -0.039 0.000 1.016 154 N CA 1.484 54.551 53.050 0.028 0.000 0.866 154 N CB -0.156 38.411 38.487 0.132 0.000 0.980 154 N HN 0.524 nan 8.380 nan 0.000 0.430 155 S N 0.707 116.282 115.700 -0.208 0.000 2.406 155 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 155 S C 1.918 176.452 174.600 -0.111 0.000 1.020 155 S CA 0.395 58.465 58.200 -0.216 0.000 0.965 155 S CB -0.195 62.590 63.200 -0.692 0.000 0.798 155 S HN 0.201 nan 8.310 nan 0.000 0.488 156 L N 1.387 122.528 121.223 -0.137 0.000 2.202 156 L HA 0.502 4.840 4.340 -0.004 0.000 0.205 156 L C 2.570 179.386 176.870 -0.089 0.000 1.083 156 L CA 1.205 55.995 54.840 -0.084 0.000 0.790 156 L CB -1.022 40.991 42.059 -0.078 0.000 0.942 156 L HN 0.298 nan 8.230 nan 0.000 0.452 157 A N 1.235 123.996 122.820 -0.099 0.000 1.865 157 A HA -0.100 4.218 4.320 -0.004 0.000 0.217 157 A C -0.095 177.376 177.584 -0.189 0.000 1.191 157 A CA 2.079 54.050 52.037 -0.109 0.000 0.623 157 A CB -2.182 16.771 19.000 -0.078 0.000 0.826 157 A HN 0.492 nan 8.150 nan 0.000 0.444 158 P HA -0.052 nan 4.420 nan 0.000 0.219 158 P C 1.597 178.520 177.300 -0.628 0.000 1.150 158 P CA 1.280 64.032 63.100 -0.579 0.000 0.814 158 P CB -0.224 30.875 31.700 -1.001 0.000 0.787 159 V N 1.253 120.911 119.914 -0.426 0.000 2.261 159 V HA -0.220 3.897 4.120 -0.004 0.000 0.246 159 V C 2.862 178.923 176.094 -0.054 0.000 1.047 159 V CA 2.390 64.625 62.300 -0.109 0.000 1.015 159 V CB -1.817 30.081 31.823 0.125 0.000 0.642 159 V HN 0.096 nan 8.190 nan 0.000 0.446 160 A N 0.029 122.814 122.820 -0.060 0.000 1.902 160 A HA -0.294 4.023 4.320 -0.004 0.000 0.217 160 A C 2.305 179.867 177.584 -0.038 0.000 1.181 160 A CA 2.362 54.383 52.037 -0.028 0.000 0.623 160 A CB -0.543 18.438 19.000 -0.032 0.000 0.818 160 A HN 0.567 nan 8.150 nan 0.000 0.443 161 K N -0.350 119.998 120.400 -0.086 0.000 2.032 161 K HA -0.125 4.192 4.320 -0.004 0.000 0.209 161 K C 1.744 178.307 176.600 -0.062 0.000 1.048 161 K CA 1.883 58.119 56.287 -0.084 0.000 0.927 161 K CB -0.362 32.064 32.500 -0.123 0.000 0.712 161 K HN 0.192 nan 8.250 nan 0.000 0.441 162 V N 1.488 121.362 119.914 -0.066 0.000 2.295 162 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 162 V C 2.334 178.458 176.094 0.050 0.000 1.049 162 V CA 1.725 64.009 62.300 -0.027 0.000 1.024 162 V CB -0.411 31.407 31.823 -0.008 0.000 0.648 162 V HN 0.330 nan 8.190 nan 0.000 0.447 163 L N 0.229 121.519 121.223 0.112 0.000 2.012 163 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 163 L C 2.471 179.452 176.870 0.185 0.000 1.073 163 L CA 2.216 57.198 54.840 0.237 0.000 0.748 163 L CB -0.730 41.418 42.059 0.148 0.000 0.891 163 L HN 0.430 nan 8.230 nan 0.000 0.431 164 N N -0.079 118.664 118.700 0.072 0.000 2.080 164 N HA -0.194 4.543 4.740 -0.004 0.000 0.189 164 N C 1.495 177.004 175.510 -0.002 0.000 1.036 164 N CA 1.569 54.642 53.050 0.038 0.000 0.846 164 N CB -0.050 38.441 38.487 0.007 0.000 1.015 164 N HN 0.160 nan 8.380 nan 0.000 0.423 165 D N 0.012 120.388 120.400 -0.041 0.000 2.104 165 D HA -0.125 4.513 4.640 -0.004 0.000 0.194 165 D C 1.017 177.226 176.300 -0.153 0.000 0.994 165 D CA 1.249 55.198 54.000 -0.085 0.000 0.830 165 D CB -0.401 40.343 40.800 -0.094 0.000 0.959 165 D HN 0.389 nan 8.370 nan 0.000 0.452 166 D N -1.741 118.502 120.400 -0.262 0.000 2.305 166 D HA 0.043 4.680 4.640 -0.004 0.000 0.206 166 D C 1.018 176.873 176.300 -0.742 0.000 0.974 166 D CA 0.427 54.070 54.000 -0.595 0.000 0.871 166 D CB 0.141 40.369 40.800 -0.954 0.000 0.947 166 D HN 0.235 nan 8.370 nan 0.000 0.516 167 F N -0.779 119.162 119.950 -0.015 0.000 2.876 167 F HA 0.350 4.875 4.527 -0.004 0.000 0.344 167 F C 0.928 176.722 175.800 -0.008 0.000 1.029 167 F CA 0.006 58.000 58.000 -0.009 0.000 1.154 167 F CB 0.596 39.594 39.000 -0.003 0.000 1.040 167 F HN -0.134 nan 8.300 nan 0.000 0.576 168 G N 2.603 111.477 108.800 0.122 0.000 3.429 168 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.605 168 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.605 168 G C -0.901 174.047 174.900 0.080 0.000 0.973 168 G CA -0.664 44.479 45.100 0.072 0.000 0.774 168 G HN 0.251 nan 8.290 nan 0.000 0.422 169 L N 3.973 125.230 121.223 0.056 0.000 2.360 169 L HA 0.566 4.903 4.340 -0.004 0.000 0.276 169 L C 1.288 178.175 176.870 0.028 0.000 1.121 169 L CA 0.135 55.002 54.840 0.045 0.000 0.845 169 L CB 1.476 43.555 42.059 0.034 0.000 1.143 169 L HN 0.421 nan 8.230 nan 0.000 0.452 170 V N 3.855 123.784 119.914 0.025 0.000 2.341 170 V HA 0.133 4.251 4.120 -0.004 0.000 0.240 170 V C 0.356 176.456 176.094 0.010 0.000 1.035 170 V CA 1.303 63.612 62.300 0.015 0.000 1.033 170 V CB -0.505 31.326 31.823 0.013 0.000 0.678 170 V HN 0.972 nan 8.190 nan 0.000 0.464 171 E N -1.519 118.686 120.200 0.009 0.000 2.389 171 E HA 0.570 4.917 4.350 -0.004 0.000 0.281 171 E C -0.691 175.912 176.600 0.004 0.000 1.072 171 E CA -0.414 55.989 56.400 0.005 0.000 0.845 171 E CB 1.479 31.180 29.700 0.003 0.000 1.239 171 E HN 0.240 nan 8.360 nan 0.000 0.434 172 G N 0.884 109.685 108.800 0.002 0.000 2.677 172 G HA2 0.597 4.555 3.960 -0.004 0.000 0.291 172 G HA3 0.597 4.555 3.960 -0.004 0.000 0.291 172 G C -1.647 173.252 174.900 -0.002 0.000 1.435 172 G CA -0.927 44.173 45.100 0.001 0.000 0.826 172 G HN 0.373 nan 8.290 nan 0.000 0.491 173 L N 0.956 122.177 121.223 -0.004 0.000 2.386 173 L HA 0.682 5.020 4.340 -0.004 0.000 0.271 173 L C -0.149 176.717 176.870 -0.007 0.000 0.993 173 L CA -0.777 54.060 54.840 -0.005 0.000 0.819 173 L CB 2.410 44.465 42.059 -0.006 0.000 1.294 173 L HN 0.584 nan 8.230 nan 0.000 0.414 174 M N 2.149 121.745 119.600 -0.006 0.000 2.383 174 M HA 0.542 5.019 4.480 -0.004 0.000 0.325 174 M C -1.376 174.920 176.300 -0.007 0.000 1.092 174 M CA -0.056 55.239 55.300 -0.007 0.000 0.961 174 M CB 2.089 34.686 32.600 -0.006 0.000 1.672 174 M HN 0.499 nan 8.290 nan 0.000 0.438 175 T N 2.711 117.258 114.554 -0.011 0.000 2.840 175 T HA 0.324 4.671 4.350 -0.004 0.000 0.287 175 T C -0.726 173.971 174.700 -0.004 0.000 0.991 175 T CA -0.337 61.758 62.100 -0.008 0.000 0.964 175 T CB 1.441 70.300 68.868 -0.016 0.000 0.954 175 T HN 0.737 nan 8.240 nan 0.000 0.438 176 T N 3.512 118.078 114.554 0.021 0.000 2.799 176 T HA 0.609 4.957 4.350 -0.004 0.000 0.286 176 T C -0.381 174.338 174.700 0.031 0.000 0.973 176 T CA -0.590 61.544 62.100 0.056 0.000 1.035 176 T CB -0.071 68.877 68.868 0.133 0.000 0.932 176 T HN 0.351 nan 8.240 nan 0.000 0.469 177 I N 6.251 126.822 120.570 0.002 0.000 2.330 177 I HA 0.381 4.548 4.170 -0.004 0.000 0.286 177 I C 0.519 176.625 176.117 -0.018 0.000 1.025 177 I CA -0.317 60.975 61.300 -0.012 0.000 1.197 177 I CB 0.908 38.885 38.000 -0.039 0.000 1.358 177 I HN 0.515 nan 8.210 nan 0.000 0.467 178 N N 4.132 122.832 118.700 0.001 0.000 2.361 178 N HA 0.606 5.343 4.740 -0.004 0.000 0.302 178 N C -0.282 175.220 175.510 -0.014 0.000 1.074 178 N CA -0.563 52.473 53.050 -0.024 0.000 0.850 178 N CB 2.396 40.897 38.487 0.022 0.000 1.228 178 N HN 0.608 nan 8.380 nan 0.000 0.491 179 A N 1.857 124.633 122.820 -0.073 0.000 2.531 179 A HA 0.086 4.404 4.320 -0.004 0.000 0.236 179 A C -0.235 177.317 177.584 -0.053 0.000 1.062 179 A CA 0.062 52.035 52.037 -0.105 0.000 0.760 179 A CB -0.438 18.445 19.000 -0.194 0.000 0.995 179 A HN 0.628 nan 8.150 nan 0.000 0.501 180 Y N 0.966 121.268 120.300 0.003 0.000 2.357 180 Y HA 0.553 5.101 4.550 -0.003 0.000 0.340 180 Y C 0.632 176.543 175.900 0.018 0.000 1.260 180 Y CA -0.243 57.864 58.100 0.012 0.000 1.425 180 Y CB 0.191 38.660 38.460 0.015 0.000 1.326 180 Y HN 0.766 nan 8.280 nan 0.000 0.580 181 T N -1.828 112.854 114.554 0.213 0.000 2.804 181 T HA 0.513 4.860 4.350 -0.004 0.000 0.290 181 T C 0.889 175.692 174.700 0.171 0.000 1.099 181 T CA -0.578 61.593 62.100 0.117 0.000 1.011 181 T CB 1.184 70.091 68.868 0.065 0.000 1.291 181 T HN 0.885 nan 8.240 nan 0.000 0.523 182 G N 0.251 109.126 108.800 0.124 0.000 2.598 182 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.215 182 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.215 182 G C 0.924 175.900 174.900 0.126 0.000 1.131 182 G CA 0.693 45.868 45.100 0.125 0.000 0.785 182 G HN 0.922 nan 8.290 nan 0.000 0.539 183 D N -0.106 120.374 120.400 0.135 0.000 2.363 183 D HA -0.010 4.628 4.640 -0.004 0.000 0.226 183 D C 0.771 177.217 176.300 0.244 0.000 1.020 183 D CA 0.127 54.226 54.000 0.164 0.000 0.892 183 D CB -0.023 40.872 40.800 0.158 0.000 0.900 183 D HN 0.314 nan 8.370 nan 0.000 0.531 184 Q N 0.081 119.993 119.800 0.187 0.000 2.226 184 Q HA 0.335 4.672 4.340 -0.004 0.000 0.256 184 Q C -0.420 175.656 176.000 0.126 0.000 0.962 184 Q CA -0.904 55.002 55.803 0.171 0.000 0.887 184 Q CB 1.249 30.061 28.738 0.122 0.000 1.282 184 Q HN -0.013 nan 8.270 nan 0.000 0.449 185 N N 0.361 119.127 118.700 0.109 0.000 2.530 185 N HA 0.097 4.834 4.740 -0.004 0.000 0.277 185 N C 0.432 175.943 175.510 0.002 0.000 1.168 185 N CA 0.050 53.135 53.050 0.057 0.000 0.979 185 N CB 1.220 39.745 38.487 0.063 0.000 1.141 185 N HN 0.542 nan 8.380 nan 0.000 0.459 186 T N 0.363 114.914 114.554 -0.004 0.000 2.746 186 T HA -0.083 4.264 4.350 -0.004 0.000 0.267 186 T C 0.572 175.246 174.700 -0.044 0.000 1.039 186 T CA 1.283 63.363 62.100 -0.034 0.000 1.142 186 T CB 0.083 68.945 68.868 -0.011 0.000 0.866 186 T HN 0.415 nan 8.240 nan 0.000 0.444 187 Q N 1.082 120.870 119.800 -0.021 0.000 2.413 187 Q HA 0.289 4.627 4.340 -0.004 0.000 0.276 187 Q C -1.307 174.689 176.000 -0.006 0.000 1.099 187 Q CA -0.740 55.051 55.803 -0.019 0.000 0.814 187 Q CB 1.433 30.163 28.738 -0.012 0.000 1.379 187 Q HN 0.187 nan 8.270 nan 0.000 0.436 188 D N 1.609 122.005 120.400 -0.008 0.000 2.819 188 D HA 0.189 4.826 4.640 -0.004 0.000 0.236 188 D C -0.586 175.720 176.300 0.011 0.000 1.181 188 D CA 0.951 54.953 54.000 0.002 0.000 0.855 188 D CB 0.115 40.913 40.800 -0.002 0.000 1.146 188 D HN 0.568 nan 8.370 nan 0.000 0.540 189 A N 3.663 126.498 122.820 0.025 0.000 2.610 189 A HA 0.624 4.941 4.320 -0.004 0.000 0.291 189 A C -2.802 174.808 177.584 0.044 0.000 1.086 189 A CA -1.426 50.627 52.037 0.027 0.000 0.677 189 A CB 1.131 20.143 19.000 0.020 0.000 1.278 189 A HN 0.213 nan 8.150 nan 0.000 0.414 190 P HA 0.186 nan 4.420 nan 0.000 0.264 190 P C -0.798 176.541 177.300 0.064 0.000 1.183 190 P CA 0.799 63.927 63.100 0.046 0.000 0.763 190 P CB 0.117 31.831 31.700 0.023 0.000 0.807 191 H N 1.540 120.613 119.070 0.005 0.000 2.467 191 H HA 0.292 4.845 4.556 -0.004 0.000 0.326 191 H C 1.486 176.818 175.328 0.007 0.000 1.094 191 H CA -0.545 55.508 56.048 0.008 0.000 1.253 191 H CB 0.930 30.695 29.762 0.005 0.000 1.439 191 H HN 0.237 nan 8.280 nan 0.000 0.479 192 R N 2.848 123.079 120.500 -0.448 0.000 2.105 192 R HA -0.101 4.237 4.340 -0.004 0.000 0.239 192 R C 0.597 176.864 176.300 -0.055 0.000 1.135 192 R CA 1.597 57.566 56.100 -0.218 0.000 0.967 192 R CB 0.181 30.331 30.300 -0.250 0.000 0.861 192 R HN 0.595 nan 8.270 nan 0.000 0.442 193 K N -1.048 119.422 120.400 0.117 0.000 2.410 193 K HA 0.129 4.446 4.320 -0.004 0.000 0.200 193 K C 0.490 177.208 176.600 0.196 0.000 1.023 193 K CA 0.526 56.933 56.287 0.200 0.000 1.149 193 K CB 1.023 33.650 32.500 0.212 0.000 0.859 193 K HN 0.440 nan 8.250 nan 0.000 0.514 194 G N 2.412 111.337 108.800 0.208 0.000 2.155 194 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.257 194 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.257 194 G C -0.275 174.658 174.900 0.055 0.000 0.983 194 G CA 0.302 45.465 45.100 0.105 0.000 0.676 194 G HN 0.434 nan 8.290 nan 0.000 0.528 195 D N 0.338 120.745 120.400 0.012 0.000 2.336 195 D HA 0.286 4.924 4.640 -0.004 0.000 0.249 195 D C 1.417 177.636 176.300 -0.135 0.000 1.213 195 D CA -0.225 53.684 54.000 -0.153 0.000 0.870 195 D CB 0.457 41.029 40.800 -0.379 0.000 1.076 195 D HN 0.352 nan 8.370 nan 0.000 0.483 196 K N 2.539 122.899 120.400 -0.066 0.000 2.486 196 K HA 0.018 4.335 4.320 -0.004 0.000 0.194 196 K C 1.647 178.218 176.600 -0.049 0.000 1.033 196 K CA 0.465 56.730 56.287 -0.035 0.000 1.004 196 K CB 0.714 33.203 32.500 -0.018 0.000 0.798 196 K HN 0.288 nan 8.250 nan 0.000 0.495 197 R N -0.146 120.304 120.500 -0.083 0.000 2.123 197 R HA 0.144 4.481 4.340 -0.004 0.000 0.209 197 R C 1.926 178.169 176.300 -0.094 0.000 1.078 197 R CA 0.289 56.346 56.100 -0.072 0.000 1.028 197 R CB 0.149 30.413 30.300 -0.061 0.000 0.939 197 R HN -0.016 nan 8.270 nan 0.000 0.463 198 R N 0.588 120.972 120.500 -0.194 0.000 2.285 198 R HA 0.019 4.357 4.340 -0.004 0.000 0.213 198 R C 1.875 178.140 176.300 -0.057 0.000 1.068 198 R CA 0.890 56.862 56.100 -0.214 0.000 1.004 198 R CB -0.055 29.961 30.300 -0.474 0.000 0.873 198 R HN 0.164 nan 8.270 nan 0.000 0.467 199 A N 1.061 123.857 122.820 -0.040 0.000 2.121 199 A HA -0.044 4.273 4.320 -0.004 0.000 0.218 199 A C 0.704 178.315 177.584 0.046 0.000 1.154 199 A CA 0.694 52.784 52.037 0.089 0.000 0.679 199 A CB 0.019 19.062 19.000 0.072 0.000 0.795 199 A HN 0.020 nan 8.150 nan 0.000 0.458 200 R N -0.417 120.087 120.500 0.007 0.000 2.500 200 R HA 0.511 4.849 4.340 -0.004 0.000 0.275 200 R C 0.228 176.513 176.300 -0.024 0.000 1.051 200 R CA 0.078 56.172 56.100 -0.009 0.000 1.088 200 R CB 0.087 30.375 30.300 -0.020 0.000 1.063 200 R HN 0.198 nan 8.270 nan 0.000 0.511 201 A N 1.676 124.473 122.820 -0.038 0.000 2.563 201 A HA 0.160 4.478 4.320 -0.004 0.000 0.256 201 A C 1.422 178.933 177.584 -0.122 0.000 1.056 201 A CA 0.768 52.761 52.037 -0.072 0.000 0.775 201 A CB -0.193 18.768 19.000 -0.066 0.000 0.973 201 A HN 0.854 nan 8.150 nan 0.000 0.516 202 A N 3.413 126.118 122.820 -0.192 0.000 1.877 202 A HA 0.133 4.451 4.320 -0.004 0.000 0.216 202 A C 2.116 179.422 177.584 -0.463 0.000 1.186 202 A CA 1.974 53.827 52.037 -0.307 0.000 0.620 202 A CB -0.564 18.186 19.000 -0.416 0.000 0.822 202 A HN 1.805 nan 8.150 nan 0.000 0.443 203 A N -1.049 121.438 122.820 -0.555 0.000 2.307 203 A HA 0.261 4.579 4.320 -0.004 0.000 0.218 203 A C 0.932 178.418 177.584 -0.164 0.000 1.228 203 A CA 0.442 52.206 52.037 -0.455 0.000 0.857 203 A CB -0.006 18.743 19.000 -0.419 0.000 0.897 203 A HN 0.380 nan 8.150 nan 0.000 0.495 204 E N -0.198 119.926 120.200 -0.127 0.000 2.714 204 E HA 0.163 4.511 4.350 -0.004 0.000 0.219 204 E C -1.055 175.521 176.600 -0.041 0.000 0.979 204 E CA -0.038 56.324 56.400 -0.063 0.000 1.092 204 E CB 0.039 29.705 29.700 -0.056 0.000 1.049 204 E HN 0.668 nan 8.360 nan 0.000 0.487 205 N N 0.199 118.875 118.700 -0.041 0.000 2.331 205 N HA 0.404 5.141 4.740 -0.004 0.000 0.280 205 N C -0.950 174.558 175.510 -0.003 0.000 1.155 205 N CA -0.584 52.453 53.050 -0.021 0.000 0.822 205 N CB 2.174 40.645 38.487 -0.027 0.000 1.619 205 N HN -0.129 nan 8.380 nan 0.000 0.476 206 I N 2.038 122.610 120.570 0.003 0.000 2.379 206 I HA 0.275 4.442 4.170 -0.004 0.000 0.290 206 I C -0.441 175.677 176.117 0.003 0.000 1.063 206 I CA 0.050 61.356 61.300 0.010 0.000 1.351 206 I CB 0.188 38.193 38.000 0.008 0.000 1.410 206 I HN 0.322 nan 8.210 nan 0.000 0.505 207 I N 8.858 129.433 120.570 0.007 0.000 2.437 207 I HA 0.317 4.485 4.170 -0.004 0.000 0.279 207 I C -2.393 173.724 176.117 -0.001 0.000 1.028 207 I CA -2.068 59.231 61.300 -0.002 0.000 1.142 207 I CB 1.396 39.394 38.000 -0.004 0.000 1.266 207 I HN 0.223 nan 8.210 nan 0.000 0.461 208 P HA 0.197 nan 4.420 nan 0.000 0.268 208 P C -0.931 176.361 177.300 -0.014 0.000 1.205 208 P CA -0.036 63.059 63.100 -0.008 0.000 0.771 208 P CB 0.562 32.256 31.700 -0.010 0.000 0.858 209 N N -0.374 118.321 118.700 -0.010 0.000 2.745 209 N HA 0.313 5.050 4.740 -0.004 0.000 0.256 209 N C -1.171 174.334 175.510 -0.008 0.000 1.268 209 N CA -0.468 52.572 53.050 -0.016 0.000 0.887 209 N CB 1.158 39.635 38.487 -0.017 0.000 1.575 209 N HN 0.295 nan 8.380 nan 0.000 0.496 210 S N -0.115 115.578 115.700 -0.012 0.000 2.614 210 S HA 0.666 5.133 4.470 -0.004 0.000 0.265 210 S C -0.032 174.569 174.600 0.001 0.000 1.303 210 S CA -0.311 57.886 58.200 -0.006 0.000 1.000 210 S CB 1.436 64.630 63.200 -0.010 0.000 0.935 210 S HN 0.555 nan 8.310 nan 0.000 0.551 211 T N -0.749 113.808 114.554 0.004 0.000 2.982 211 T HA 0.570 4.918 4.350 -0.004 0.000 0.321 211 T C 0.529 175.232 174.700 0.006 0.000 1.229 211 T CA -0.165 61.940 62.100 0.009 0.000 1.044 211 T CB 1.043 69.922 68.868 0.018 0.000 1.184 211 T HN 0.913 nan 8.240 nan 0.000 0.477 212 G N 1.325 110.129 108.800 0.006 0.000 3.189 212 G HA2 0.432 4.390 3.960 -0.004 0.000 0.225 212 G HA3 0.432 4.390 3.960 -0.004 0.000 0.225 212 G C 1.414 176.317 174.900 0.005 0.000 1.159 212 G CA 0.604 45.707 45.100 0.005 0.000 0.763 212 G HN 0.995 nan 8.290 nan 0.000 0.549 213 A N 1.218 124.040 122.820 0.003 0.000 1.877 213 A HA 0.234 4.552 4.320 -0.004 0.000 0.216 213 A C 2.720 180.300 177.584 -0.008 0.000 1.186 213 A CA 2.221 54.255 52.037 -0.004 0.000 0.620 213 A CB -0.610 18.382 19.000 -0.014 0.000 0.822 213 A HN 0.626 nan 8.150 nan 0.000 0.443 214 A N -0.567 122.249 122.820 -0.007 0.000 1.874 214 A HA -0.066 4.252 4.320 -0.004 0.000 0.214 214 A C 2.122 179.704 177.584 -0.004 0.000 1.189 214 A CA 1.765 53.798 52.037 -0.007 0.000 0.615 214 A CB -0.475 18.522 19.000 -0.006 0.000 0.830 214 A HN 0.503 nan 8.150 nan 0.000 0.443 215 K N -0.298 120.102 120.400 -0.001 0.000 2.113 215 K HA -0.110 4.208 4.320 -0.004 0.000 0.208 215 K C 1.360 177.961 176.600 0.002 0.000 1.047 215 K CA 1.350 57.637 56.287 0.000 0.000 0.928 215 K CB -0.225 32.276 32.500 0.001 0.000 0.716 215 K HN 0.392 nan 8.250 nan 0.000 0.446 216 A N 0.354 123.176 122.820 0.003 0.000 2.460 216 A HA 0.144 4.462 4.320 -0.004 0.000 0.258 216 A C 1.266 178.852 177.584 0.004 0.000 1.300 216 A CA -0.278 51.763 52.037 0.006 0.000 0.913 216 A CB -0.122 18.885 19.000 0.011 0.000 1.031 216 A HN 0.332 nan 8.150 nan 0.000 0.512 217 I N 0.204 120.773 120.570 -0.001 0.000 2.567 217 I HA -0.105 4.062 4.170 -0.004 0.000 0.257 217 I C 2.173 178.286 176.117 -0.006 0.000 1.184 217 I CA 1.346 62.642 61.300 -0.006 0.000 1.451 217 I CB -0.265 37.727 38.000 -0.013 0.000 1.089 217 I HN 0.293 nan 8.210 nan 0.000 0.441 218 G N 0.023 108.821 108.800 -0.003 0.000 2.450 218 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.220 218 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.220 218 G C 1.785 176.684 174.900 -0.001 0.000 1.130 218 G CA 0.739 45.837 45.100 -0.004 0.000 0.760 218 G HN 0.375 nan 8.290 nan 0.000 0.557 219 K N -0.448 119.955 120.400 0.005 0.000 2.211 219 K HA 0.001 4.318 4.320 -0.004 0.000 0.204 219 K C 2.294 178.899 176.600 0.007 0.000 1.047 219 K CA 1.019 57.312 56.287 0.010 0.000 0.935 219 K CB 0.023 32.535 32.500 0.020 0.000 0.728 219 K HN 0.305 nan 8.250 nan 0.000 0.452 220 V N 0.364 120.278 119.914 0.000 0.000 2.922 220 V HA 0.090 4.207 4.120 -0.004 0.000 0.242 220 V C 0.777 176.856 176.094 -0.024 0.000 1.094 220 V CA 0.587 62.882 62.300 -0.008 0.000 1.106 220 V CB 0.280 32.100 31.823 -0.005 0.000 0.799 220 V HN 0.134 nan 8.190 nan 0.000 0.474 221 I N 1.840 122.396 120.570 -0.025 0.000 2.668 221 I HA 0.264 4.432 4.170 -0.004 0.000 0.276 221 I C -1.792 174.312 176.117 -0.023 0.000 1.139 221 I CA -1.542 59.739 61.300 -0.032 0.000 1.133 221 I CB 1.882 39.859 38.000 -0.039 0.000 1.327 221 I HN 0.078 nan 8.210 nan 0.000 0.520 222 P HA -0.235 nan 4.420 nan 0.000 0.217 222 P C 1.222 178.514 177.300 -0.014 0.000 1.148 222 P CA 1.486 64.578 63.100 -0.014 0.000 0.828 222 P CB 0.092 31.784 31.700 -0.014 0.000 0.783 223 E N 0.919 121.108 120.200 -0.018 0.000 2.409 223 E HA -0.128 4.219 4.350 -0.004 0.000 0.198 223 E C 1.611 178.204 176.600 -0.012 0.000 1.024 223 E CA 0.810 57.200 56.400 -0.016 0.000 0.861 223 E CB -0.879 28.809 29.700 -0.020 0.000 0.788 223 E HN 0.447 nan 8.360 nan 0.000 0.521 224 I N -0.981 119.582 120.570 -0.012 0.000 3.927 224 I HA 0.304 4.471 4.170 -0.004 0.000 0.332 224 I C -0.073 176.040 176.117 -0.006 0.000 1.485 224 I CA -0.826 60.469 61.300 -0.007 0.000 1.131 224 I CB 0.028 38.023 38.000 -0.008 0.000 1.092 224 I HN -0.304 nan 8.210 nan 0.000 0.410 225 D N 2.224 122.620 120.400 -0.006 0.000 2.458 225 D HA 0.285 4.923 4.640 -0.004 0.000 0.243 225 D C 1.538 177.837 176.300 -0.002 0.000 1.146 225 D CA 1.793 55.791 54.000 -0.004 0.000 0.877 225 D CB 0.779 41.577 40.800 -0.003 0.000 1.176 225 D HN 0.546 nan 8.370 nan 0.000 0.461 226 G N 3.640 112.439 108.800 -0.001 0.000 2.162 226 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.260 226 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.260 226 G C 1.053 175.952 174.900 -0.000 0.000 0.976 226 G CA 0.683 45.782 45.100 -0.000 0.000 0.655 226 G HN 0.595 nan 8.290 nan 0.000 0.533 227 K N -0.837 119.563 120.400 -0.000 0.000 2.361 227 K HA 0.450 4.768 4.320 -0.004 0.000 0.194 227 K C 0.805 177.406 176.600 0.001 0.000 1.032 227 K CA 0.274 56.562 56.287 0.001 0.000 1.048 227 K CB 0.348 32.849 32.500 0.002 0.000 0.842 227 K HN 0.395 nan 8.250 nan 0.000 0.526 228 L N 0.546 121.768 121.223 -0.001 0.000 2.381 228 L HA 0.422 4.759 4.340 -0.004 0.000 0.268 228 L C -0.814 176.054 176.870 -0.002 0.000 0.997 228 L CA -0.869 53.971 54.840 -0.002 0.000 0.818 228 L CB 1.829 43.886 42.059 -0.003 0.000 1.310 228 L HN -0.076 nan 8.230 nan 0.000 0.416 229 D N -0.031 120.368 120.400 -0.002 0.000 2.752 229 D HA 0.843 5.480 4.640 -0.004 0.000 0.313 229 D C -0.618 175.680 176.300 -0.003 0.000 1.225 229 D CA 0.218 54.216 54.000 -0.002 0.000 0.976 229 D CB 2.839 43.638 40.800 -0.002 0.000 1.443 229 D HN 0.713 nan 8.370 nan 0.000 0.515 230 G N -1.626 107.172 108.800 -0.002 0.000 2.343 230 G HA2 0.530 4.488 3.960 -0.004 0.000 0.289 230 G HA3 0.530 4.488 3.960 -0.004 0.000 0.289 230 G C -0.872 174.028 174.900 0.000 0.000 1.295 230 G CA 0.061 45.160 45.100 -0.002 0.000 0.869 230 G HN 0.722 nan 8.290 nan 0.000 0.522 231 G N -1.562 107.239 108.800 0.002 0.000 2.921 231 G HA2 0.987 4.944 3.960 -0.004 0.000 0.291 231 G HA3 0.987 4.944 3.960 -0.004 0.000 0.291 231 G C -0.705 174.202 174.900 0.011 0.000 1.370 231 G CA 0.463 45.566 45.100 0.004 0.000 0.847 231 G HN 1.966 nan 8.290 nan 0.000 0.532 232 A N -0.687 122.141 122.820 0.013 0.000 2.356 232 A HA 0.814 5.131 4.320 -0.004 0.000 0.323 232 A C -0.917 176.676 177.584 0.015 0.000 1.119 232 A CA -0.579 51.471 52.037 0.022 0.000 0.790 232 A CB 1.829 20.848 19.000 0.032 0.000 1.273 232 A HN 0.374 nan 8.150 nan 0.000 0.452 233 Q N 1.323 121.133 119.800 0.017 0.000 2.347 233 Q HA 0.305 4.642 4.340 -0.004 0.000 0.265 233 Q C -1.090 174.926 176.000 0.027 0.000 1.024 233 Q CA -0.165 55.648 55.803 0.015 0.000 0.731 233 Q CB 1.900 30.643 28.738 0.008 0.000 1.245 233 Q HN 0.726 nan 8.270 nan 0.000 0.472 234 R N 0.770 121.292 120.500 0.035 0.000 2.308 234 R HA 0.519 4.857 4.340 -0.004 0.000 0.305 234 R C 0.442 176.786 176.300 0.073 0.000 1.053 234 R CA -0.362 55.775 56.100 0.062 0.000 0.957 234 R CB 0.936 31.282 30.300 0.077 0.000 1.022 234 R HN 0.416 nan 8.270 nan 0.000 0.461 235 V N 0.226 120.200 119.914 0.100 0.000 3.141 235 V HA 0.596 4.714 4.120 -0.004 0.000 0.312 235 V C -2.587 173.626 176.094 0.198 0.000 1.157 235 V CA -2.821 59.541 62.300 0.104 0.000 1.041 235 V CB 2.369 34.233 31.823 0.069 0.000 1.071 235 V HN 0.540 nan 8.190 nan 0.000 0.441 236 P HA 0.287 nan 4.420 nan 0.000 0.220 236 P C -0.424 177.036 177.300 0.267 0.000 1.806 236 P CA 0.120 63.387 63.100 0.278 0.000 0.976 236 P CB -0.189 31.579 31.700 0.114 0.000 1.952 237 V N -2.383 117.646 119.914 0.192 0.000 2.555 237 V HA 0.776 4.894 4.120 -0.004 0.000 0.302 237 V C 1.085 177.040 176.094 -0.231 0.000 1.038 237 V CA -0.762 61.560 62.300 0.037 0.000 0.887 237 V CB 1.664 33.494 31.823 0.011 0.000 0.991 237 V HN 0.062 nan 8.190 nan 0.000 0.434 238 A N 2.865 125.507 122.820 -0.297 0.000 2.067 238 A HA 0.373 4.691 4.320 -0.004 0.000 0.217 238 A C 1.172 178.495 177.584 -0.436 0.000 1.156 238 A CA 1.456 53.116 52.037 -0.628 0.000 0.683 238 A CB -0.148 18.678 19.000 -0.289 0.000 0.808 238 A HN 1.167 nan 8.150 nan 0.000 0.455 239 T N -2.298 112.111 114.554 -0.243 0.000 2.885 239 T HA 0.535 4.883 4.350 -0.004 0.000 0.322 239 T C -0.790 173.840 174.700 -0.116 0.000 1.387 239 T CA 0.611 62.610 62.100 -0.169 0.000 1.041 239 T CB 1.290 70.089 68.868 -0.115 0.000 1.287 239 T HN 1.868 nan 8.240 nan 0.000 0.491 240 G N 2.022 110.753 108.800 -0.115 0.000 3.233 240 G HA2 0.317 4.275 3.960 -0.004 0.000 0.686 240 G HA3 0.317 4.275 3.960 -0.004 0.000 0.686 240 G C -0.737 174.106 174.900 -0.095 0.000 1.153 240 G CA -0.163 44.890 45.100 -0.079 0.000 0.853 240 G HN 0.928 nan 8.290 nan 0.000 0.582 241 S N -0.002 115.581 115.700 -0.196 0.000 2.651 241 S HA 0.876 5.344 4.470 -0.004 0.000 0.279 241 S C -1.099 173.372 174.600 -0.216 0.000 1.148 241 S CA -0.782 57.205 58.200 -0.355 0.000 0.837 241 S CB 2.161 64.813 63.200 -0.914 0.000 1.138 241 S HN 1.758 nan 8.310 nan 0.000 0.478 242 L N 1.345 122.473 121.223 -0.157 0.000 2.464 242 L HA 0.640 4.978 4.340 -0.004 0.000 0.266 242 L C -1.082 175.779 176.870 -0.016 0.000 0.965 242 L CA 0.185 54.896 54.840 -0.215 0.000 0.833 242 L CB 2.063 43.697 42.059 -0.709 0.000 1.296 242 L HN 0.669 nan 8.230 nan 0.000 0.405 243 T N 3.837 118.426 114.554 0.058 0.000 2.749 243 T HA 0.477 4.825 4.350 -0.004 0.000 0.287 243 T C -0.686 173.969 174.700 -0.076 0.000 0.970 243 T CA -0.354 61.769 62.100 0.038 0.000 0.980 243 T CB 0.764 69.657 68.868 0.042 0.000 0.924 243 T HN 0.557 nan 8.240 nan 0.000 0.456 244 E N 2.230 122.388 120.200 -0.071 0.000 2.171 244 E HA 0.510 4.858 4.350 -0.004 0.000 0.271 244 E C -1.161 175.416 176.600 -0.039 0.000 0.916 244 E CA -0.875 55.476 56.400 -0.082 0.000 0.774 244 E CB 2.021 31.666 29.700 -0.092 0.000 1.128 244 E HN 0.231 nan 8.360 nan 0.000 0.403 245 L N 2.381 123.589 121.223 -0.024 0.000 2.356 245 L HA 0.391 4.729 4.340 -0.004 0.000 0.277 245 L C -1.040 175.828 176.870 -0.003 0.000 0.996 245 L CA -0.126 54.712 54.840 -0.004 0.000 0.822 245 L CB 2.073 44.143 42.059 0.019 0.000 1.256 245 L HN 0.377 nan 8.230 nan 0.000 0.413 246 T N 5.056 119.605 114.554 -0.008 0.000 2.772 246 T HA 0.666 5.014 4.350 -0.004 0.000 0.288 246 T C -0.512 174.184 174.700 -0.007 0.000 0.994 246 T CA -0.421 61.673 62.100 -0.010 0.000 0.951 246 T CB 1.126 69.985 68.868 -0.015 0.000 0.933 246 T HN 0.545 nan 8.240 nan 0.000 0.447 247 V N 1.040 120.949 119.914 -0.008 0.000 3.001 247 V HA 0.917 5.035 4.120 -0.004 0.000 0.314 247 V C -0.689 175.397 176.094 -0.013 0.000 1.099 247 V CA -0.956 61.340 62.300 -0.006 0.000 0.989 247 V CB 1.967 33.792 31.823 0.003 0.000 1.040 247 V HN 0.540 nan 8.190 nan 0.000 0.434 248 V N 3.722 123.632 119.914 -0.006 0.000 2.513 248 V HA 0.616 4.734 4.120 -0.004 0.000 0.299 248 V C -0.157 175.939 176.094 0.003 0.000 1.035 248 V CA -0.400 61.895 62.300 -0.007 0.000 0.889 248 V CB 1.369 33.191 31.823 -0.002 0.000 0.988 248 V HN 0.830 nan 8.190 nan 0.000 0.440 249 L N 2.683 123.907 121.223 0.002 0.000 2.323 249 L HA 0.563 4.901 4.340 -0.004 0.000 0.265 249 L C 1.067 177.961 176.870 0.040 0.000 1.012 249 L CA -0.576 54.282 54.840 0.031 0.000 0.820 249 L CB 2.205 44.280 42.059 0.027 0.000 1.334 249 L HN 0.563 nan 8.230 nan 0.000 0.427 250 E N 0.222 120.459 120.200 0.062 0.000 2.046 250 E HA -0.020 4.328 4.350 -0.004 0.000 0.190 250 E C 0.144 176.781 176.600 0.062 0.000 0.982 250 E CA 0.682 57.113 56.400 0.052 0.000 0.800 250 E CB 0.225 29.953 29.700 0.047 0.000 0.756 250 E HN 0.324 nan 8.360 nan 0.000 0.449 251 K N 2.040 122.503 120.400 0.105 0.000 2.524 251 K HA -0.009 4.309 4.320 -0.004 0.000 0.279 251 K C 0.251 176.900 176.600 0.082 0.000 0.993 251 K CA 0.496 56.856 56.287 0.123 0.000 1.030 251 K CB 0.535 33.191 32.500 0.259 0.000 0.891 251 K HN 0.086 nan 8.250 nan 0.000 0.488 252 Q N 1.105 120.942 119.800 0.063 0.000 2.180 252 Q HA 0.111 4.449 4.340 -0.004 0.000 0.241 252 Q C -0.206 175.816 176.000 0.037 0.000 0.970 252 Q CA -0.402 55.422 55.803 0.036 0.000 0.919 252 Q CB 0.815 29.569 28.738 0.026 0.000 1.222 252 Q HN 0.596 nan 8.270 nan 0.000 0.482 253 D N -0.379 120.030 120.400 0.016 0.000 2.751 253 D HA -0.142 4.495 4.640 -0.004 0.000 0.233 253 D C -0.427 175.881 176.300 0.013 0.000 1.149 253 D CA 0.430 54.438 54.000 0.013 0.000 0.682 253 D CB -1.520 39.293 40.800 0.022 0.000 1.068 253 D HN 0.174 nan 8.370 nan 0.000 0.429 254 V N 0.721 120.623 119.914 -0.020 0.000 2.740 254 V HA 0.232 4.349 4.120 -0.004 0.000 0.303 254 V C 1.402 177.457 176.094 -0.065 0.000 1.054 254 V CA 0.650 62.905 62.300 -0.074 0.000 1.106 254 V CB 1.464 33.126 31.823 -0.267 0.000 0.957 254 V HN 0.388 nan 8.190 nan 0.000 0.486 255 T N 0.987 115.519 114.554 -0.037 0.000 2.950 255 T HA 0.473 4.820 4.350 -0.004 0.000 0.288 255 T C 0.921 175.612 174.700 -0.015 0.000 1.035 255 T CA -0.614 61.477 62.100 -0.014 0.000 1.028 255 T CB 1.667 70.547 68.868 0.020 0.000 1.109 255 T HN 0.119 nan 8.240 nan 0.000 0.514 256 V N 1.389 121.307 119.914 0.007 0.000 2.324 256 V HA -0.159 3.959 4.120 -0.004 0.000 0.250 256 V C 2.636 178.776 176.094 0.076 0.000 1.060 256 V CA 2.209 64.532 62.300 0.038 0.000 1.042 256 V CB -1.018 30.831 31.823 0.043 0.000 0.650 256 V HN 0.902 nan 8.190 nan 0.000 0.450 257 E N -0.253 119.989 120.200 0.070 0.000 2.072 257 E HA -0.196 4.151 4.350 -0.004 0.000 0.191 257 E C 2.280 178.939 176.600 0.098 0.000 0.985 257 E CA 1.093 57.544 56.400 0.085 0.000 0.801 257 E CB -0.303 29.436 29.700 0.065 0.000 0.750 257 E HN 0.665 nan 8.360 nan 0.000 0.452 258 Q N -0.051 119.814 119.800 0.107 0.000 2.084 258 Q HA -0.117 4.220 4.340 -0.004 0.000 0.202 258 Q C 2.239 178.386 176.000 0.244 0.000 0.978 258 Q CA 1.398 57.306 55.803 0.175 0.000 0.844 258 Q CB -0.112 28.773 28.738 0.245 0.000 0.898 258 Q HN 0.139 nan 8.270 nan 0.000 0.426 259 V N 1.754 121.768 119.914 0.167 0.000 2.255 259 V HA -0.293 3.825 4.120 -0.004 0.000 0.247 259 V C 1.771 177.942 176.094 0.128 0.000 1.051 259 V CA 1.945 64.336 62.300 0.151 0.000 1.018 259 V CB -0.591 31.254 31.823 0.036 0.000 0.641 259 V HN 0.413 nan 8.190 nan 0.000 0.445 260 N N -0.108 118.694 118.700 0.170 0.000 2.166 260 N HA -0.177 4.560 4.740 -0.004 0.000 0.186 260 N C 1.897 177.443 175.510 0.060 0.000 1.019 260 N CA 1.483 54.676 53.050 0.238 0.000 0.856 260 N CB -0.322 38.382 38.487 0.361 0.000 0.993 260 N HN 0.586 nan 8.380 nan 0.000 0.426 261 E N 0.897 121.114 120.200 0.028 0.000 2.110 261 E HA 0.012 4.359 4.350 -0.004 0.000 0.193 261 E C 1.740 178.276 176.600 -0.107 0.000 0.988 261 E CA 1.183 57.544 56.400 -0.065 0.000 0.804 261 E CB -0.255 29.438 29.700 -0.013 0.000 0.745 261 E HN 0.320 nan 8.360 nan 0.000 0.458 262 A N 0.198 122.996 122.820 -0.036 0.000 1.969 262 A HA -0.128 4.190 4.320 -0.004 0.000 0.218 262 A C 2.093 179.620 177.584 -0.094 0.000 1.169 262 A CA 1.497 53.502 52.037 -0.052 0.000 0.635 262 A CB -0.376 18.633 19.000 0.014 0.000 0.810 262 A HN 0.248 nan 8.150 nan 0.000 0.445 263 M N -0.282 119.209 119.600 -0.182 0.000 2.123 263 M HA -0.083 4.394 4.480 -0.004 0.000 0.263 263 M C 2.156 178.280 176.300 -0.294 0.000 1.069 263 M CA 1.750 56.896 55.300 -0.257 0.000 1.133 263 M CB -1.133 30.939 32.600 -0.880 0.000 1.356 263 M HN 0.509 nan 8.290 nan 0.000 0.415 264 K N 0.858 120.938 120.400 -0.533 0.000 2.063 264 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 264 K C 1.484 177.860 176.600 -0.374 0.000 1.048 264 K CA 1.688 57.495 56.287 -0.799 0.000 0.928 264 K CB -0.245 31.474 32.500 -1.302 0.000 0.713 264 K HN 0.463 nan 8.250 nan 0.000 0.442 265 N N -0.204 118.347 118.700 -0.248 0.000 2.289 265 N HA -0.126 4.611 4.740 -0.004 0.000 0.184 265 N C 1.355 176.826 175.510 -0.065 0.000 1.016 265 N CA 0.761 53.730 53.050 -0.135 0.000 0.872 265 N CB -0.016 38.407 38.487 -0.108 0.000 0.973 265 N HN 0.231 nan 8.380 nan 0.000 0.433 266 A N 0.814 123.626 122.820 -0.013 0.000 2.275 266 A HA 0.093 4.410 4.320 -0.004 0.000 0.212 266 A C 0.889 178.598 177.584 0.209 0.000 1.201 266 A CA -0.304 51.800 52.037 0.113 0.000 0.843 266 A CB -0.086 19.033 19.000 0.198 0.000 0.873 266 A HN 0.275 nan 8.150 nan 0.000 0.492 267 S N 1.314 117.034 115.700 0.034 0.000 2.562 267 S HA 0.409 4.877 4.470 -0.004 0.000 0.281 267 S C -0.055 174.595 174.600 0.083 0.000 1.333 267 S CA 0.203 58.391 58.200 -0.019 0.000 1.052 267 S CB 0.437 63.526 63.200 -0.184 0.000 0.884 267 S HN 0.744 nan 8.310 nan 0.000 0.506 268 N N 0.286 119.079 118.700 0.154 0.000 3.526 268 N HA 0.179 4.917 4.740 -0.004 0.000 0.328 268 N C 0.095 175.779 175.510 0.289 0.000 1.601 268 N CA -0.367 52.796 53.050 0.189 0.000 0.834 268 N CB 0.001 38.594 38.487 0.177 0.000 1.983 268 N HN 0.667 nan 8.380 nan 0.000 0.579 269 E N -0.677 119.683 120.200 0.267 0.000 2.418 269 E HA 0.059 4.407 4.350 -0.004 0.000 0.197 269 E C 0.187 177.006 176.600 0.365 0.000 1.026 269 E CA 1.165 57.734 56.400 0.281 0.000 0.862 269 E CB -0.103 29.680 29.700 0.139 0.000 0.799 269 E HN 0.418 nan 8.360 nan 0.000 0.518 270 S N -0.308 115.623 115.700 0.384 0.000 2.483 270 S HA 0.137 4.604 4.470 -0.004 0.000 0.221 270 S C -0.281 174.613 174.600 0.490 0.000 1.030 270 S CA -0.292 58.144 58.200 0.394 0.000 0.925 270 S CB 0.155 63.550 63.200 0.326 0.000 0.795 270 S HN 0.341 nan 8.310 nan 0.000 0.511 271 F N 2.875 122.959 119.950 0.224 0.000 2.434 271 F HA 0.670 5.195 4.527 -0.004 0.000 0.367 271 F C 0.330 176.095 175.800 -0.058 0.000 1.093 271 F CA -1.690 56.370 58.000 0.099 0.000 1.085 271 F CB 0.180 39.225 39.000 0.076 0.000 1.322 271 F HN 0.027 nan 8.300 nan 0.000 0.452 272 G N 3.601 112.048 108.800 -0.589 0.000 2.562 272 G HA2 0.306 4.264 3.960 -0.004 0.000 0.275 272 G HA3 0.306 4.264 3.960 -0.004 0.000 0.275 272 G C -2.196 172.338 174.900 -0.609 0.000 1.196 272 G CA -0.333 44.103 45.100 -1.107 0.000 0.908 272 G HN 0.607 nan 8.290 nan 0.000 0.524 273 Y N -0.485 119.517 120.300 -0.497 0.000 2.406 273 Y HA 0.610 5.158 4.550 -0.004 0.000 0.340 273 Y C -0.292 175.541 175.900 -0.111 0.000 0.975 273 Y CA -0.744 57.209 58.100 -0.246 0.000 1.056 273 Y CB 2.517 40.845 38.460 -0.220 0.000 1.210 273 Y HN 0.709 nan 8.280 nan 0.000 0.448 274 T N 4.321 118.547 114.554 -0.547 0.000 2.909 274 T HA 0.355 4.702 4.350 -0.004 0.000 0.299 274 T C -0.415 173.984 174.700 -0.502 0.000 1.073 274 T CA -0.480 61.385 62.100 -0.392 0.000 0.999 274 T CB 1.424 70.190 68.868 -0.169 0.000 1.098 274 T HN 0.859 nan 8.240 nan 0.000 0.477 275 E N 1.666 121.694 120.200 -0.286 0.000 2.538 275 E HA 0.166 4.514 4.350 -0.004 0.000 0.207 275 E C -0.709 175.842 176.600 -0.081 0.000 1.002 275 E CA -0.358 55.943 56.400 -0.165 0.000 0.952 275 E CB 0.530 30.193 29.700 -0.062 0.000 1.031 275 E HN 0.520 nan 8.360 nan 0.000 0.476 276 D N 1.778 122.130 120.400 -0.081 0.000 2.302 276 D HA 0.048 4.685 4.640 -0.004 0.000 0.248 276 D C -0.026 176.245 176.300 -0.048 0.000 1.094 276 D CA 0.053 54.020 54.000 -0.056 0.000 0.897 276 D CB 0.895 41.659 40.800 -0.060 0.000 1.200 276 D HN -0.016 nan 8.370 nan 0.000 0.429 277 E N 1.618 121.798 120.200 -0.033 0.000 2.148 277 E HA 0.121 4.468 4.350 -0.004 0.000 0.308 277 E C 0.303 176.875 176.600 -0.045 0.000 1.278 277 E CA -0.171 56.220 56.400 -0.015 0.000 1.368 277 E CB -0.350 29.347 29.700 -0.005 0.000 1.229 277 E HN 0.425 nan 8.360 nan 0.000 0.494 278 I N -1.613 118.899 120.570 -0.097 0.000 3.079 278 I HA 0.374 4.542 4.170 -0.004 0.000 0.295 278 I C 0.432 176.364 176.117 -0.309 0.000 1.094 278 I CA -0.969 60.186 61.300 -0.241 0.000 1.295 278 I CB 0.647 38.409 38.000 -0.397 0.000 1.443 278 I HN -0.087 nan 8.210 nan 0.000 0.607 279 V N -0.397 119.248 119.914 -0.449 0.000 3.158 279 V HA 0.451 4.568 4.120 -0.004 0.000 0.311 279 V C 1.130 176.777 176.094 -0.744 0.000 1.181 279 V CA -0.008 62.025 62.300 -0.446 0.000 1.054 279 V CB 0.950 32.688 31.823 -0.143 0.000 1.085 279 V HN 1.021 nan 8.190 nan 0.000 0.446 280 S N 0.813 116.235 115.700 -0.463 0.000 2.374 280 S HA -0.233 4.235 4.470 -0.004 0.000 0.227 280 S C 1.902 176.360 174.600 -0.236 0.000 1.037 280 S CA 2.201 60.229 58.200 -0.287 0.000 1.024 280 S CB -1.255 62.001 63.200 0.092 0.000 0.861 280 S HN 1.881 nan 8.310 nan 0.000 0.456 281 S N 1.793 117.389 115.700 -0.174 0.000 2.469 281 S HA -0.093 4.375 4.470 -0.004 0.000 0.238 281 S C 1.220 175.731 174.600 -0.148 0.000 0.998 281 S CA 1.011 59.136 58.200 -0.125 0.000 0.957 281 S CB -0.580 62.568 63.200 -0.086 0.000 0.764 281 S HN 0.535 nan 8.310 nan 0.000 0.514 282 D N 1.643 121.907 120.400 -0.227 0.000 2.347 282 D HA 0.008 4.645 4.640 -0.004 0.000 0.215 282 D C 1.867 178.055 176.300 -0.186 0.000 0.976 282 D CA 1.076 54.951 54.000 -0.209 0.000 0.884 282 D CB 0.178 40.824 40.800 -0.257 0.000 0.915 282 D HN 0.610 nan 8.370 nan 0.000 0.526 283 V N -1.991 117.801 119.914 -0.202 0.000 3.621 283 V HA 0.146 4.264 4.120 -0.004 0.000 0.285 283 V C 0.795 176.872 176.094 -0.028 0.000 1.346 283 V CA -0.316 61.931 62.300 -0.088 0.000 1.104 283 V CB -0.140 31.659 31.823 -0.040 0.000 0.913 283 V HN -0.239 nan 8.190 nan 0.000 0.432 284 V N 3.089 122.971 119.914 -0.054 0.000 2.493 284 V HA 0.485 4.603 4.120 -0.004 0.000 0.292 284 V C 1.755 177.838 176.094 -0.018 0.000 1.016 284 V CA 1.488 63.769 62.300 -0.033 0.000 1.097 284 V CB -0.363 31.433 31.823 -0.045 0.000 0.947 284 V HN 0.954 nan 8.190 nan 0.000 0.479 285 G N 3.977 112.777 108.800 -0.001 0.000 2.199 285 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.254 285 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.254 285 G C 0.231 175.129 174.900 -0.004 0.000 0.982 285 G CA 0.345 45.444 45.100 -0.002 0.000 0.632 285 G HN 0.939 nan 8.290 nan 0.000 0.529 286 M N 0.252 119.860 119.600 0.014 0.000 2.207 286 M HA 0.617 5.095 4.480 -0.004 0.000 0.311 286 M C 1.373 177.673 176.300 0.001 0.000 1.127 286 M CA 1.141 56.446 55.300 0.008 0.000 1.181 286 M CB 0.789 33.439 32.600 0.084 0.000 1.409 286 M HN 0.459 nan 8.290 nan 0.000 0.461 287 T N -2.612 111.880 114.554 -0.102 0.000 3.040 287 T HA 0.298 4.646 4.350 -0.004 0.000 0.266 287 T C -0.137 174.520 174.700 -0.071 0.000 1.005 287 T CA -0.398 61.638 62.100 -0.107 0.000 0.906 287 T CB -0.516 68.253 68.868 -0.166 0.000 1.082 287 T HN 0.653 nan 8.240 nan 0.000 0.531 288 Y N 1.258 121.618 120.300 0.101 0.000 2.346 288 Y HA 0.503 5.050 4.550 -0.004 0.000 0.330 288 Y C 1.965 177.970 175.900 0.174 0.000 1.178 288 Y CA -0.436 57.750 58.100 0.144 0.000 1.331 288 Y CB 0.758 39.319 38.460 0.169 0.000 1.253 288 Y HN 0.146 nan 8.280 nan 0.000 0.529 289 G N 0.784 109.794 108.800 0.349 0.000 2.471 289 G HA2 -0.056 3.901 3.960 -0.004 0.000 0.219 289 G HA3 -0.056 3.901 3.960 -0.004 0.000 0.219 289 G C 0.179 175.265 174.900 0.310 0.000 1.125 289 G CA 0.797 46.064 45.100 0.278 0.000 0.775 289 G HN 0.451 nan 8.290 nan 0.000 0.548 290 S N -1.258 114.676 115.700 0.390 0.000 2.562 290 S HA 0.475 4.943 4.470 -0.004 0.000 0.274 290 S C -2.021 172.824 174.600 0.407 0.000 1.160 290 S CA -0.699 57.746 58.200 0.408 0.000 0.933 290 S CB 1.403 64.842 63.200 0.398 0.000 1.100 290 S HN 0.297 nan 8.310 nan 0.000 0.468 291 L N 5.747 127.175 121.223 0.342 0.000 2.353 291 L HA 0.641 4.979 4.340 -0.004 0.000 0.270 291 L C -0.959 176.041 176.870 0.217 0.000 1.003 291 L CA -0.464 54.470 54.840 0.157 0.000 0.862 291 L CB 0.573 42.738 42.059 0.176 0.000 1.221 291 L HN 0.701 nan 8.230 nan 0.000 0.430 292 F N 4.257 124.194 119.950 -0.022 0.000 2.543 292 F HA 0.231 4.756 4.527 -0.004 0.000 0.375 292 F C 0.432 176.197 175.800 -0.059 0.000 1.075 292 F CA 0.287 58.303 58.000 0.026 0.000 1.225 292 F CB 0.456 39.453 39.000 -0.004 0.000 1.099 292 F HN 0.581 nan 8.300 nan 0.000 0.561 293 D N 5.498 125.525 120.400 -0.620 0.000 2.473 293 D HA 0.309 4.947 4.640 -0.004 0.000 0.226 293 D C 0.632 176.614 176.300 -0.531 0.000 1.089 293 D CA -0.021 53.759 54.000 -0.366 0.000 0.883 293 D CB 1.415 42.177 40.800 -0.064 0.000 1.029 293 D HN 0.679 nan 8.370 nan 0.000 0.517 294 A N 2.733 125.356 122.820 -0.328 0.000 2.019 294 A HA -0.149 4.169 4.320 -0.004 0.000 0.219 294 A C 2.020 179.570 177.584 -0.056 0.000 1.164 294 A CA 1.925 53.920 52.037 -0.069 0.000 0.644 294 A CB -0.706 18.279 19.000 -0.025 0.000 0.805 294 A HN 0.625 nan 8.150 nan 0.000 0.449 295 T N -2.592 111.911 114.554 -0.086 0.000 3.051 295 T HA -0.118 4.229 4.350 -0.004 0.000 0.269 295 T C 1.416 176.086 174.700 -0.050 0.000 1.127 295 T CA 1.543 63.618 62.100 -0.040 0.000 1.107 295 T CB -0.302 68.554 68.868 -0.021 0.000 0.898 295 T HN 0.625 nan 8.240 nan 0.000 0.517 296 Q N 0.647 120.382 119.800 -0.109 0.000 2.282 296 Q HA 0.160 4.497 4.340 -0.004 0.000 0.206 296 Q C -0.103 175.835 176.000 -0.103 0.000 0.878 296 Q CA -0.098 55.635 55.803 -0.118 0.000 0.944 296 Q CB 0.608 29.236 28.738 -0.184 0.000 1.100 296 Q HN 0.425 nan 8.270 nan 0.000 0.509 297 T N 1.800 116.316 114.554 -0.063 0.000 2.870 297 T HA 0.233 4.580 4.350 -0.004 0.000 0.300 297 T C -0.200 174.503 174.700 0.005 0.000 0.989 297 T CA 0.199 62.304 62.100 0.008 0.000 1.139 297 T CB 0.753 69.693 68.868 0.119 0.000 0.920 297 T HN 0.128 nan 8.240 nan 0.000 0.537 298 R N 2.144 122.642 120.500 -0.003 0.000 2.621 298 R HA 0.623 4.961 4.340 -0.004 0.000 0.284 298 R C -1.901 174.390 176.300 -0.016 0.000 0.998 298 R CA -0.610 55.484 56.100 -0.010 0.000 0.895 298 R CB 1.483 31.772 30.300 -0.019 0.000 1.195 298 R HN 0.454 nan 8.270 nan 0.000 0.450 299 V N 5.132 125.035 119.914 -0.018 0.000 2.444 299 V HA 0.389 4.507 4.120 -0.004 0.000 0.294 299 V C -0.515 175.565 176.094 -0.022 0.000 1.022 299 V CA -0.764 61.519 62.300 -0.029 0.000 0.850 299 V CB 1.579 33.379 31.823 -0.038 0.000 0.992 299 V HN 0.759 nan 8.190 nan 0.000 0.426 300 M N 5.356 124.942 119.600 -0.024 0.000 2.129 300 M HA 0.619 5.097 4.480 -0.004 0.000 0.348 300 M C -0.461 175.828 176.300 -0.018 0.000 1.116 300 M CA 0.219 55.508 55.300 -0.018 0.000 1.022 300 M CB 1.285 33.875 32.600 -0.017 0.000 1.599 300 M HN 0.500 nan 8.290 nan 0.000 0.449 301 S N 3.915 119.607 115.700 -0.014 0.000 2.502 301 S HA 0.840 5.308 4.470 -0.004 0.000 0.304 301 S C -1.269 173.326 174.600 -0.008 0.000 1.097 301 S CA -0.782 57.411 58.200 -0.012 0.000 1.045 301 S CB 1.631 64.825 63.200 -0.010 0.000 1.019 301 S HN 0.583 nan 8.310 nan 0.000 0.481 302 V N 2.942 122.852 119.914 -0.007 0.000 2.462 302 V HA 0.707 4.824 4.120 -0.004 0.000 0.288 302 V C 0.823 176.915 176.094 -0.003 0.000 1.020 302 V CA 0.171 62.469 62.300 -0.005 0.000 0.857 302 V CB 0.484 32.304 31.823 -0.005 0.000 1.013 302 V HN 1.243 nan 8.190 nan 0.000 0.431 303 G N 5.519 114.317 108.800 -0.002 0.000 2.574 303 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.286 303 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.286 303 G C 0.352 175.251 174.900 -0.001 0.000 1.212 303 G CA 0.740 45.840 45.100 -0.001 0.000 0.979 303 G HN 1.034 nan 8.290 nan 0.000 0.557 304 D N 0.794 121.194 120.400 0.000 0.000 2.319 304 D HA 0.212 4.850 4.640 -0.004 0.000 0.230 304 D C 1.085 177.384 176.300 -0.001 0.000 1.094 304 D CA 0.304 54.305 54.000 0.001 0.000 0.856 304 D CB -0.014 40.788 40.800 0.003 0.000 0.915 304 D HN 0.617 nan 8.370 nan 0.000 0.517 305 R N 0.556 121.054 120.500 -0.003 0.000 2.338 305 R HA 0.473 4.810 4.340 -0.004 0.000 0.317 305 R C -0.371 175.923 176.300 -0.010 0.000 0.968 305 R CA -0.533 55.564 56.100 -0.005 0.000 0.849 305 R CB 1.518 31.816 30.300 -0.004 0.000 1.128 305 R HN 0.146 nan 8.270 nan 0.000 0.448 306 Q N 2.910 122.701 119.800 -0.014 0.000 2.356 306 Q HA 0.442 4.780 4.340 -0.004 0.000 0.270 306 Q C -1.000 174.985 176.000 -0.026 0.000 1.058 306 Q CA -0.786 55.003 55.803 -0.023 0.000 0.802 306 Q CB 2.904 31.621 28.738 -0.034 0.000 1.303 306 Q HN 0.352 nan 8.270 nan 0.000 0.444 307 L N 2.130 123.336 121.223 -0.027 0.000 2.307 307 L HA 0.590 4.928 4.340 -0.004 0.000 0.284 307 L C -0.773 176.073 176.870 -0.039 0.000 1.023 307 L CA -0.963 53.859 54.840 -0.029 0.000 0.810 307 L CB 1.745 43.792 42.059 -0.021 0.000 1.231 307 L HN 0.300 nan 8.230 nan 0.000 0.423 308 V N 3.694 123.579 119.914 -0.047 0.000 2.417 308 V HA 0.438 4.555 4.120 -0.004 0.000 0.291 308 V C -0.238 175.837 176.094 -0.031 0.000 1.024 308 V CA -0.694 61.572 62.300 -0.058 0.000 0.861 308 V CB 1.907 33.663 31.823 -0.112 0.000 0.985 308 V HN 0.629 nan 8.190 nan 0.000 0.436 309 K N 3.820 124.209 120.400 -0.019 0.000 2.378 309 K HA 0.857 5.175 4.320 -0.004 0.000 0.252 309 K C -1.239 175.363 176.600 0.004 0.000 0.931 309 K CA -0.529 55.751 56.287 -0.011 0.000 0.794 309 K CB 2.262 34.746 32.500 -0.026 0.000 1.181 309 K HN 0.619 nan 8.250 nan 0.000 0.425 310 V N -0.903 119.017 119.914 0.009 0.000 3.159 310 V HA 0.986 5.103 4.120 -0.004 0.000 0.308 310 V C -1.519 174.512 176.094 -0.104 0.000 1.190 310 V CA -0.906 61.394 62.300 0.001 0.000 1.037 310 V CB 1.608 33.580 31.823 0.248 0.000 1.060 310 V HN 0.892 nan 8.190 nan 0.000 0.437 311 A N 1.046 123.695 122.820 -0.284 0.000 2.520 311 A HA 1.056 5.374 4.320 -0.004 0.000 0.298 311 A C -0.451 176.885 177.584 -0.413 0.000 1.051 311 A CA -0.228 51.617 52.037 -0.319 0.000 0.690 311 A CB 1.707 20.481 19.000 -0.376 0.000 1.281 311 A HN 2.605 nan 8.150 nan 0.000 0.402 312 A N 0.949 123.622 122.820 -0.244 0.000 2.381 312 A HA 0.680 4.998 4.320 -0.004 0.000 0.299 312 A C -1.246 176.338 177.584 -0.001 0.000 1.049 312 A CA -0.449 51.548 52.037 -0.066 0.000 0.715 312 A CB 0.481 19.604 19.000 0.204 0.000 1.222 312 A HN 0.855 nan 8.150 nan 0.000 0.428 313 W N 1.176 122.556 121.300 0.135 0.000 2.184 313 W HA 0.547 5.205 4.660 -0.005 0.000 0.338 313 W C -0.095 176.634 176.519 0.350 0.000 1.257 313 W CA 0.724 58.174 57.345 0.175 0.000 1.243 313 W CB 0.650 30.151 29.460 0.069 0.000 1.122 313 W HN 0.682 nan 8.180 nan 0.000 0.585 314 Y N -0.711 119.794 120.300 0.342 0.000 2.482 314 Y HA 0.274 4.822 4.550 -0.003 0.000 0.334 314 Y C -1.041 174.988 175.900 0.216 0.000 1.091 314 Y CA -2.462 55.793 58.100 0.258 0.000 1.027 314 Y CB 0.523 39.107 38.460 0.207 0.000 1.306 314 Y HN 0.319 nan 8.280 nan 0.000 0.446 315 D N 3.016 123.537 120.400 0.202 0.000 2.383 315 D HA 0.049 4.686 4.640 -0.004 0.000 0.245 315 D C 0.740 177.123 176.300 0.139 0.000 1.263 315 D CA 0.344 54.393 54.000 0.080 0.000 0.936 315 D CB 0.075 40.926 40.800 0.085 0.000 1.053 315 D HN 0.837 nan 8.370 nan 0.000 0.507 316 N N 2.866 121.569 118.700 0.004 0.000 2.242 316 N HA -0.272 4.465 4.740 -0.004 0.000 0.191 316 N C 1.016 176.624 175.510 0.164 0.000 1.005 316 N CA 1.347 54.491 53.050 0.157 0.000 0.877 316 N CB 0.020 38.514 38.487 0.010 0.000 0.983 316 N HN 0.508 nan 8.380 nan 0.000 0.439 317 E N -0.332 119.926 120.200 0.096 0.000 2.011 317 E HA -0.071 4.276 4.350 -0.004 0.000 0.191 317 E C 1.796 178.486 176.600 0.151 0.000 0.979 317 E CA 1.144 57.606 56.400 0.104 0.000 0.822 317 E CB -0.153 29.571 29.700 0.039 0.000 0.782 317 E HN 0.251 nan 8.360 nan 0.000 0.459 318 M N 0.853 120.519 119.600 0.111 0.000 2.236 318 M HA -0.034 4.443 4.480 -0.004 0.000 0.266 318 M C 2.161 178.534 176.300 0.121 0.000 1.070 318 M CA 1.314 56.670 55.300 0.095 0.000 1.137 318 M CB -0.020 32.612 32.600 0.053 0.000 1.378 318 M HN -0.087 nan 8.290 nan 0.000 0.426 319 S N -0.521 115.285 115.700 0.177 0.000 2.359 319 S HA -0.223 4.244 4.470 -0.004 0.000 0.223 319 S C 1.806 176.530 174.600 0.207 0.000 1.039 319 S CA 1.803 60.134 58.200 0.218 0.000 1.042 319 S CB -0.790 62.607 63.200 0.329 0.000 0.915 319 S HN 0.658 nan 8.310 nan 0.000 0.439 320 Y N 2.355 122.744 120.300 0.148 0.000 2.128 320 Y HA -0.208 4.340 4.550 -0.004 0.000 0.284 320 Y C 2.628 178.572 175.900 0.073 0.000 1.154 320 Y CA 1.951 60.121 58.100 0.116 0.000 1.149 320 Y CB -0.961 37.575 38.460 0.126 0.000 0.976 320 Y HN 0.197 nan 8.280 nan 0.000 0.505 321 T N 0.592 115.198 114.554 0.087 0.000 2.708 321 T HA -0.212 4.136 4.350 -0.004 0.000 0.266 321 T C 2.122 176.770 174.700 -0.087 0.000 1.037 321 T CA 1.522 63.623 62.100 0.001 0.000 1.146 321 T CB -0.840 68.076 68.868 0.079 0.000 0.865 321 T HN 0.494 nan 8.240 nan 0.000 0.435 322 A N 1.492 124.278 122.820 -0.056 0.000 1.908 322 A HA -0.165 4.152 4.320 -0.004 0.000 0.218 322 A C 2.399 179.884 177.584 -0.166 0.000 1.181 322 A CA 1.274 53.255 52.037 -0.095 0.000 0.627 322 A CB -0.557 18.408 19.000 -0.058 0.000 0.818 322 A HN 0.351 nan 8.150 nan 0.000 0.445 323 Q N -1.007 118.701 119.800 -0.153 0.000 2.084 323 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 323 Q C 2.140 177.976 176.000 -0.273 0.000 0.978 323 Q CA 1.441 57.136 55.803 -0.180 0.000 0.844 323 Q CB -0.595 28.079 28.738 -0.106 0.000 0.898 323 Q HN 0.588 nan 8.270 nan 0.000 0.426 324 L N 0.214 121.208 121.223 -0.381 0.000 2.042 324 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 324 L C 2.209 178.957 176.870 -0.203 0.000 1.076 324 L CA 1.309 55.958 54.840 -0.319 0.000 0.749 324 L CB -0.419 41.428 42.059 -0.353 0.000 0.893 324 L HN -0.047 nan 8.230 nan 0.000 0.432 325 V N -0.640 119.154 119.914 -0.201 0.000 2.548 325 V HA -0.191 3.927 4.120 -0.004 0.000 0.249 325 V C 2.613 178.551 176.094 -0.260 0.000 1.055 325 V CA 1.561 63.754 62.300 -0.178 0.000 1.065 325 V CB -0.612 31.128 31.823 -0.138 0.000 0.681 325 V HN 0.427 nan 8.190 nan 0.000 0.462 326 R N -0.237 120.009 120.500 -0.423 0.000 2.081 326 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 326 R C 2.433 178.327 176.300 -0.676 0.000 1.131 326 R CA 1.924 57.544 56.100 -0.801 0.000 0.960 326 R CB -0.710 28.689 30.300 -1.502 0.000 0.856 326 R HN 0.438 nan 8.270 nan 0.000 0.436 327 T N 1.765 116.105 114.554 -0.356 0.000 2.746 327 T HA -0.114 4.233 4.350 -0.004 0.000 0.267 327 T C 1.697 176.424 174.700 0.045 0.000 1.039 327 T CA 1.060 63.175 62.100 0.025 0.000 1.142 327 T CB -0.244 68.677 68.868 0.088 0.000 0.866 327 T HN 0.066 nan 8.240 nan 0.000 0.444 328 L N 1.768 122.965 121.223 -0.042 0.000 1.990 328 L HA -0.105 4.232 4.340 -0.004 0.000 0.213 328 L C 2.563 179.422 176.870 -0.018 0.000 1.072 328 L CA 2.266 57.087 54.840 -0.032 0.000 0.755 328 L CB -1.202 40.819 42.059 -0.065 0.000 0.889 328 L HN 0.235 nan 8.230 nan 0.000 0.432 329 A N -1.884 120.908 122.820 -0.048 0.000 1.898 329 A HA -0.262 4.056 4.320 -0.004 0.000 0.216 329 A C 2.305 179.917 177.584 0.048 0.000 1.181 329 A CA 1.716 53.736 52.037 -0.029 0.000 0.620 329 A CB -1.150 17.807 19.000 -0.071 0.000 0.819 329 A HN 0.649 nan 8.150 nan 0.000 0.442 330 Y N -0.211 120.080 120.300 -0.015 0.000 2.200 330 Y HA -0.114 4.433 4.550 -0.004 0.000 0.290 330 Y C 2.035 177.977 175.900 0.070 0.000 1.137 330 Y CA 1.695 59.843 58.100 0.080 0.000 1.163 330 Y CB -0.248 38.348 38.460 0.227 0.000 0.988 330 Y HN 0.256 nan 8.280 nan 0.000 0.518 331 L N 0.591 121.907 121.223 0.155 0.000 2.083 331 L HA -0.099 4.239 4.340 -0.004 0.000 0.209 331 L C 2.305 179.157 176.870 -0.031 0.000 1.083 331 L CA 2.210 57.083 54.840 0.056 0.000 0.752 331 L CB -1.212 40.899 42.059 0.086 0.000 0.899 331 L HN 0.236 nan 8.230 nan 0.000 0.433 332 A N -1.338 121.464 122.820 -0.030 0.000 2.014 332 A HA -0.160 4.157 4.320 -0.004 0.000 0.218 332 A C 2.195 179.738 177.584 -0.069 0.000 1.163 332 A CA 1.259 53.267 52.037 -0.048 0.000 0.652 332 A CB -0.583 18.389 19.000 -0.046 0.000 0.808 332 A HN 0.573 nan 8.150 nan 0.000 0.449 333 E N -0.802 119.340 120.200 -0.097 0.000 2.516 333 E HA 0.076 4.423 4.350 -0.004 0.000 0.199 333 E C -0.446 176.071 176.600 -0.139 0.000 1.069 333 E CA 0.009 56.340 56.400 -0.114 0.000 0.876 333 E CB -0.068 29.554 29.700 -0.130 0.000 0.843 333 E HN 0.557 nan 8.360 nan 0.000 0.530 334 L N -0.270 120.869 121.223 -0.141 0.000 2.354 334 L HA 0.457 4.795 4.340 -0.004 0.000 0.269 334 L C -0.240 176.586 176.870 -0.072 0.000 1.005 334 L CA -0.678 54.086 54.840 -0.127 0.000 0.819 334 L CB 2.092 44.049 42.059 -0.170 0.000 1.311 334 L HN -0.074 nan 8.230 nan 0.000 0.423 335 S N 0.000 115.667 115.700 -0.056 0.000 2.498 335 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 335 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 335 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517