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_O DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG 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 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 V N 2.246 122.130 119.914 -0.049 0.000 2.521 3 V HA 0.182 4.301 4.120 -0.002 0.000 0.286 3 V C 0.383 176.437 176.094 -0.066 0.000 1.034 3 V CA 0.269 62.535 62.300 -0.056 0.000 1.045 3 V CB 0.728 32.515 31.823 -0.060 0.000 0.974 3 V HN 0.689 nan 8.190 nan 0.000 0.480 4 K N 4.283 124.641 120.400 -0.071 0.000 2.248 4 K HA 0.574 4.893 4.320 -0.002 0.000 0.281 4 K C -0.923 175.606 176.600 -0.120 0.000 1.054 4 K CA -0.420 55.819 56.287 -0.081 0.000 0.903 4 K CB 1.632 34.092 32.500 -0.065 0.000 1.077 4 K HN 0.438 nan 8.250 nan 0.000 0.474 5 V N 2.167 122.008 119.914 -0.122 0.000 2.555 5 V HA 0.572 4.691 4.120 -0.002 0.000 0.302 5 V C -0.414 175.571 176.094 -0.181 0.000 1.038 5 V CA -0.851 61.358 62.300 -0.152 0.000 0.887 5 V CB 1.678 33.438 31.823 -0.104 0.000 0.991 5 V HN 0.899 nan 8.190 nan 0.000 0.434 6 A N 5.432 128.064 122.820 -0.314 0.000 2.350 6 A HA 0.896 5.215 4.320 -0.002 0.000 0.324 6 A C -0.839 176.630 177.584 -0.192 0.000 1.118 6 A CA -0.579 51.245 52.037 -0.355 0.000 0.783 6 A CB 0.922 19.319 19.000 -1.005 0.000 1.236 6 A HN 0.758 nan 8.150 nan 0.000 0.457 7 I N 2.183 122.765 120.570 0.020 0.000 2.355 7 I HA 0.211 4.380 4.170 -0.002 0.000 0.288 7 I C -0.300 175.945 176.117 0.213 0.000 0.999 7 I CA -0.511 60.869 61.300 0.135 0.000 1.163 7 I CB 1.579 39.752 38.000 0.288 0.000 1.316 7 I HN 0.642 nan 8.210 nan 0.000 0.454 8 N N 4.910 123.720 118.700 0.184 0.000 2.439 8 N HA 0.542 5.281 4.740 -0.002 0.000 0.249 8 N C -0.114 175.565 175.510 0.282 0.000 1.003 8 N CA 0.275 53.490 53.050 0.276 0.000 0.942 8 N CB 1.125 39.776 38.487 0.273 0.000 1.115 8 N HN 0.831 nan 8.380 nan 0.000 0.505 9 G N 3.117 112.099 108.800 0.303 0.000 2.897 9 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.436 9 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.436 9 G C -0.500 174.592 174.900 0.319 0.000 1.079 9 G CA -0.754 44.521 45.100 0.291 0.000 1.090 9 G HN 0.522 nan 8.290 nan 0.000 0.480 10 F N 3.462 123.486 119.950 0.125 0.000 2.833 10 F HA 0.482 5.008 4.527 -0.002 0.000 0.327 10 F C 1.293 177.132 175.800 0.064 0.000 1.184 10 F CA -0.001 58.049 58.000 0.084 0.000 1.328 10 F CB -0.257 38.773 39.000 0.050 0.000 1.440 10 F HN 0.583 nan 8.300 nan 0.000 0.569 11 G N 0.917 109.754 108.800 0.061 0.000 2.630 11 G HA2 0.121 4.080 3.960 -0.002 0.000 0.223 11 G HA3 0.121 4.080 3.960 -0.002 0.000 0.223 11 G C 1.146 176.002 174.900 -0.073 0.000 1.434 11 G CA -0.374 44.734 45.100 0.012 0.000 1.057 11 G HN 0.126 nan 8.290 nan 0.000 0.570 12 R N -0.709 119.779 120.500 -0.020 0.000 2.080 12 R HA -0.067 4.271 4.340 -0.002 0.000 0.236 12 R C 2.422 178.715 176.300 -0.012 0.000 1.137 12 R CA 0.955 57.037 56.100 -0.030 0.000 0.943 12 R CB -0.967 29.332 30.300 -0.002 0.000 0.846 12 R HN 0.407 nan 8.270 nan 0.000 0.431 13 I N -0.109 120.488 120.570 0.045 0.000 2.286 13 I HA -0.070 4.099 4.170 -0.002 0.000 0.245 13 I C 2.416 178.579 176.117 0.078 0.000 1.104 13 I CA 1.307 62.667 61.300 0.100 0.000 1.397 13 I CB -1.835 36.276 38.000 0.185 0.000 1.072 13 I HN 0.202 nan 8.210 nan 0.000 0.417 14 G N 1.222 110.061 108.800 0.065 0.000 2.446 14 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.217 14 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.217 14 G C 1.903 176.782 174.900 -0.034 0.000 1.168 14 G CA 0.446 45.601 45.100 0.092 0.000 0.771 14 G HN 0.310 nan 8.290 nan 0.000 0.551 15 R N -0.222 120.062 120.500 -0.359 0.000 2.075 15 R HA 0.114 4.453 4.340 -0.002 0.000 0.232 15 R C 2.670 178.889 176.300 -0.135 0.000 1.126 15 R CA 0.839 56.591 56.100 -0.579 0.000 0.963 15 R CB -0.487 29.352 30.300 -0.768 0.000 0.858 15 R HN 0.333 nan 8.270 nan 0.000 0.435 16 L N 0.180 121.368 121.223 -0.059 0.000 2.093 16 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 16 L C 2.683 179.594 176.870 0.069 0.000 1.085 16 L CA 1.046 55.903 54.840 0.027 0.000 0.755 16 L CB -0.653 41.425 42.059 0.031 0.000 0.904 16 L HN 0.229 nan 8.230 nan 0.000 0.435 17 A N 0.106 122.973 122.820 0.078 0.000 1.902 17 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 17 A C 2.183 179.836 177.584 0.114 0.000 1.181 17 A CA 1.402 53.486 52.037 0.079 0.000 0.623 17 A CB -0.803 18.247 19.000 0.082 0.000 0.818 17 A HN 0.387 nan 8.150 nan 0.000 0.443 18 F N 0.681 120.666 119.950 0.058 0.000 2.095 18 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 18 F C 2.472 178.326 175.800 0.091 0.000 1.104 18 F CA 2.068 60.132 58.000 0.107 0.000 1.232 18 F CB -0.188 38.947 39.000 0.226 0.000 0.987 18 F HN 0.112 nan 8.300 nan 0.000 0.475 19 R N -0.314 120.365 120.500 0.299 0.000 2.096 19 R HA -0.236 4.102 4.340 -0.002 0.000 0.240 19 R C 2.325 178.685 176.300 0.099 0.000 1.139 19 R CA 1.800 58.063 56.100 0.272 0.000 0.952 19 R CB -0.499 29.958 30.300 0.263 0.000 0.854 19 R HN 0.164 nan 8.270 nan 0.000 0.436 20 R N 1.131 121.654 120.500 0.038 0.000 2.092 20 R HA -0.004 4.335 4.340 -0.002 0.000 0.231 20 R C 1.969 178.229 176.300 -0.068 0.000 1.119 20 R CA 1.198 57.288 56.100 -0.017 0.000 0.970 20 R CB -0.381 29.903 30.300 -0.026 0.000 0.864 20 R HN 0.212 nan 8.270 nan 0.000 0.440 21 I N 0.673 121.176 120.570 -0.111 0.000 2.394 21 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 21 I C 1.768 177.779 176.117 -0.177 0.000 1.136 21 I CA 0.883 62.087 61.300 -0.160 0.000 1.425 21 I CB -0.253 37.626 38.000 -0.202 0.000 1.079 21 I HN 0.220 nan 8.210 nan 0.000 0.425 22 Q N 0.782 120.468 119.800 -0.190 0.000 2.308 22 Q HA -0.223 4.115 4.340 -0.002 0.000 0.209 22 Q C 1.043 177.001 176.000 -0.070 0.000 0.985 22 Q CA 1.433 57.168 55.803 -0.114 0.000 0.881 22 Q CB -0.252 28.489 28.738 0.006 0.000 0.917 22 Q HN 0.622 nan 8.270 nan 0.000 0.443 23 E N -0.504 119.656 120.200 -0.068 0.000 2.624 23 E HA 0.167 4.515 4.350 -0.002 0.000 0.210 23 E C -0.889 175.671 176.600 -0.067 0.000 0.997 23 E CA -0.132 56.232 56.400 -0.059 0.000 0.999 23 E CB 1.222 30.891 29.700 -0.051 0.000 1.040 23 E HN -0.123 nan 8.360 nan 0.000 0.469 24 V N 1.780 121.648 119.914 -0.077 0.000 2.380 24 V HA 0.132 4.250 4.120 -0.002 0.000 0.286 24 V C -0.070 175.982 176.094 -0.070 0.000 1.015 24 V CA -0.869 61.385 62.300 -0.077 0.000 0.834 24 V CB 1.531 33.298 31.823 -0.093 0.000 1.009 24 V HN 0.173 nan 8.190 nan 0.000 0.428 25 E N 2.866 123.032 120.200 -0.056 0.000 2.414 25 E HA 0.371 4.719 4.350 -0.002 0.000 0.263 25 E C 1.242 177.813 176.600 -0.048 0.000 1.000 25 E CA 1.194 57.565 56.400 -0.048 0.000 0.914 25 E CB 0.762 30.440 29.700 -0.037 0.000 0.948 25 E HN 1.029 nan 8.360 nan 0.000 0.444 26 G N 3.516 112.287 108.800 -0.048 0.000 2.218 26 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 26 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 26 G C -0.107 174.760 174.900 -0.056 0.000 0.994 26 G CA -0.006 45.066 45.100 -0.047 0.000 0.637 26 G HN 0.452 nan 8.290 nan 0.000 0.505 27 L N 0.446 121.629 121.223 -0.067 0.000 2.362 27 L HA 0.825 5.164 4.340 -0.002 0.000 0.271 27 L C -0.284 176.532 176.870 -0.090 0.000 1.002 27 L CA -0.779 54.014 54.840 -0.079 0.000 0.818 27 L CB 2.264 44.270 42.059 -0.088 0.000 1.298 27 L HN 0.178 nan 8.230 nan 0.000 0.420 28 E N 1.647 121.793 120.200 -0.088 0.000 2.278 28 E HA 0.363 4.712 4.350 -0.002 0.000 0.272 28 E C -1.638 174.911 176.600 -0.085 0.000 0.890 28 E CA -0.626 55.719 56.400 -0.093 0.000 0.770 28 E CB 2.774 32.434 29.700 -0.066 0.000 1.212 28 E HN 0.261 nan 8.360 nan 0.000 0.415 29 V N 5.155 125.013 119.914 -0.093 0.000 2.408 29 V HA 0.049 4.168 4.120 -0.002 0.000 0.267 29 V C 1.205 177.312 176.094 0.022 0.000 1.047 29 V CA -0.023 62.272 62.300 -0.008 0.000 0.937 29 V CB 0.842 32.731 31.823 0.111 0.000 0.999 29 V HN 0.661 nan 8.190 nan 0.000 0.472 30 V N 2.077 121.987 119.914 -0.007 0.000 3.565 30 V HA 0.716 4.834 4.120 -0.002 0.000 0.260 30 V C 0.658 176.758 176.094 0.010 0.000 1.231 30 V CA 0.729 63.024 62.300 -0.008 0.000 1.100 30 V CB 0.170 31.989 31.823 -0.006 0.000 0.807 30 V HN 0.864 nan 8.190 nan 0.000 0.454 31 A N 0.529 123.374 122.820 0.042 0.000 2.547 31 A HA 0.791 5.110 4.320 -0.002 0.000 0.297 31 A C -0.880 176.792 177.584 0.148 0.000 1.056 31 A CA 0.041 52.166 52.037 0.147 0.000 0.688 31 A CB 1.964 21.241 19.000 0.461 0.000 1.282 31 A HN 1.371 nan 8.150 nan 0.000 0.400 32 V N -0.228 119.754 119.914 0.112 0.000 2.769 32 V HA 0.923 5.042 4.120 -0.002 0.000 0.312 32 V C -0.693 175.560 176.094 0.265 0.000 1.061 32 V CA -0.900 61.475 62.300 0.125 0.000 0.931 32 V CB 1.871 33.573 31.823 -0.201 0.000 1.010 32 V HN 1.007 nan 8.190 nan 0.000 0.433 33 N N 1.921 120.816 118.700 0.325 0.000 2.258 33 N HA 0.635 5.373 4.740 -0.002 0.000 0.299 33 N C -1.139 174.518 175.510 0.245 0.000 1.047 33 N CA -0.338 52.905 53.050 0.322 0.000 0.814 33 N CB 2.354 41.066 38.487 0.376 0.000 1.413 33 N HN 1.080 nan 8.380 nan 0.000 0.478 34 D N 1.788 122.301 120.400 0.187 0.000 3.309 34 D HA 0.326 4.965 4.640 -0.002 0.000 0.335 34 D C -0.767 175.601 176.300 0.113 0.000 1.393 34 D CA -0.256 53.845 54.000 0.168 0.000 0.963 34 D CB 0.720 41.634 40.800 0.189 0.000 1.431 34 D HN 0.436 nan 8.370 nan 0.000 0.583 35 L N 0.945 122.221 121.223 0.089 0.000 3.202 35 L HA 0.280 4.619 4.340 -0.002 0.000 0.278 35 L C 0.498 177.393 176.870 0.041 0.000 1.268 35 L CA 0.066 54.937 54.840 0.051 0.000 1.034 35 L CB 1.183 43.257 42.059 0.025 0.000 1.407 35 L HN 0.196 nan 8.230 nan 0.000 0.581 36 T N -1.273 113.310 114.554 0.048 0.000 2.654 36 T HA 0.391 4.739 4.350 -0.002 0.000 0.289 36 T C -1.685 173.026 174.700 0.020 0.000 1.062 36 T CA -0.476 61.644 62.100 0.033 0.000 1.041 36 T CB 1.869 70.763 68.868 0.043 0.000 1.417 36 T HN 0.257 nan 8.240 nan 0.000 0.510 37 D N -0.094 120.310 120.400 0.007 0.000 2.440 37 D HA 0.375 5.013 4.640 -0.002 0.000 0.258 37 D C 0.463 176.752 176.300 -0.018 0.000 1.092 37 D CA -0.504 53.493 54.000 -0.005 0.000 1.016 37 D CB 0.310 41.105 40.800 -0.008 0.000 1.141 37 D HN 0.383 nan 8.370 nan 0.000 0.552 38 D N -0.477 119.910 120.400 -0.022 0.000 2.178 38 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 38 D C 1.229 177.494 176.300 -0.060 0.000 0.980 38 D CA 1.137 55.118 54.000 -0.032 0.000 0.842 38 D CB -0.230 40.579 40.800 0.016 0.000 0.948 38 D HN 0.627 nan 8.370 nan 0.000 0.472 39 D N -0.053 120.329 120.400 -0.030 0.000 2.133 39 D HA -0.201 4.437 4.640 -0.002 0.000 0.195 39 D C 1.967 178.260 176.300 -0.012 0.000 0.997 39 D CA 1.102 55.089 54.000 -0.021 0.000 0.840 39 D CB -0.012 40.776 40.800 -0.020 0.000 0.947 39 D HN 0.006 nan 8.370 nan 0.000 0.452 40 M N -0.559 119.032 119.600 -0.014 0.000 2.156 40 M HA 0.066 4.544 4.480 -0.002 0.000 0.264 40 M C 1.789 178.107 176.300 0.029 0.000 1.067 40 M CA 1.248 56.559 55.300 0.020 0.000 1.131 40 M CB -0.220 32.391 32.600 0.018 0.000 1.368 40 M HN 0.136 nan 8.290 nan 0.000 0.416 41 L N -0.266 120.930 121.223 -0.046 0.000 1.994 41 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 41 L C 2.612 179.317 176.870 -0.275 0.000 1.071 41 L CA 1.378 56.159 54.840 -0.099 0.000 0.745 41 L CB -1.292 40.596 42.059 -0.284 0.000 0.892 41 L HN 0.417 nan 8.230 nan 0.000 0.431 42 A N -0.611 121.933 122.820 -0.460 0.000 1.908 42 A HA -0.328 3.990 4.320 -0.002 0.000 0.218 42 A C 2.135 179.600 177.584 -0.198 0.000 1.181 42 A CA 2.211 53.967 52.037 -0.468 0.000 0.627 42 A CB -0.966 17.852 19.000 -0.305 0.000 0.818 42 A HN 0.556 nan 8.150 nan 0.000 0.445 43 H N -0.220 118.777 119.070 -0.122 0.000 2.321 43 H HA -0.010 4.545 4.556 -0.003 0.000 0.300 43 H C 1.710 177.050 175.328 0.020 0.000 1.087 43 H CA 2.035 58.088 56.048 0.008 0.000 1.319 43 H CB -0.214 29.584 29.762 0.060 0.000 1.379 43 H HN 0.376 nan 8.280 nan 0.000 0.501 44 L N -0.402 120.836 121.223 0.025 0.000 2.217 44 L HA -0.083 4.255 4.340 -0.002 0.000 0.211 44 L C 2.254 179.025 176.870 -0.166 0.000 1.107 44 L CA 0.376 55.194 54.840 -0.038 0.000 0.783 44 L CB -0.260 41.802 42.059 0.004 0.000 0.919 44 L HN 0.309 nan 8.230 nan 0.000 0.442 45 L N 0.324 121.412 121.223 -0.226 0.000 2.027 45 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 45 L C 2.488 179.174 176.870 -0.307 0.000 1.074 45 L CA 1.857 56.496 54.840 -0.335 0.000 0.745 45 L CB -0.567 41.241 42.059 -0.418 0.000 0.898 45 L HN 0.091 nan 8.230 nan 0.000 0.433 46 K N -1.740 118.454 120.400 -0.344 0.000 2.057 46 K HA -0.134 4.184 4.320 -0.002 0.000 0.206 46 K C -0.355 175.916 176.600 -0.549 0.000 1.050 46 K CA 1.012 57.035 56.287 -0.440 0.000 0.935 46 K CB -0.071 32.036 32.500 -0.655 0.000 0.715 46 K HN 0.263 nan 8.250 nan 0.000 0.439 47 Y N 0.263 120.447 120.300 -0.192 0.000 2.352 47 Y HA 0.327 4.876 4.550 -0.003 0.000 0.339 47 Y C -0.732 175.098 175.900 -0.115 0.000 0.992 47 Y CA -1.500 56.499 58.100 -0.169 0.000 1.100 47 Y CB 1.680 39.964 38.460 -0.294 0.000 1.192 47 Y HN -0.059 nan 8.280 nan 0.000 0.458 48 D N 1.407 121.862 120.400 0.093 0.000 2.616 48 D HA 0.163 4.801 4.640 -0.002 0.000 0.238 48 D C 0.324 176.649 176.300 0.042 0.000 1.354 48 D CA -0.148 53.875 54.000 0.039 0.000 0.970 48 D CB 1.885 42.693 40.800 0.013 0.000 1.369 48 D HN 0.604 nan 8.370 nan 0.000 0.585 49 T N 2.811 117.384 114.554 0.031 0.000 2.635 49 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 49 T C 1.774 176.481 174.700 0.012 0.000 1.040 49 T CA 1.251 63.366 62.100 0.024 0.000 1.156 49 T CB 0.109 68.989 68.868 0.021 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.430 50 M N 0.245 119.843 119.600 -0.002 0.000 2.534 50 M HA 0.200 4.678 4.480 -0.002 0.000 0.263 50 M C 1.889 178.185 176.300 -0.006 0.000 1.152 50 M CA 0.874 56.166 55.300 -0.014 0.000 1.145 50 M CB -0.508 32.069 32.600 -0.038 0.000 1.333 50 M HN 0.147 nan 8.290 nan 0.000 0.477 51 Q N 0.447 120.248 119.800 0.002 0.000 2.356 51 Q HA 0.346 4.684 4.340 -0.002 0.000 0.205 51 Q C 0.775 176.788 176.000 0.021 0.000 0.901 51 Q CA 0.537 56.346 55.803 0.010 0.000 0.938 51 Q CB 0.594 29.340 28.738 0.014 0.000 1.081 51 Q HN 0.564 nan 8.270 nan 0.000 0.517 52 G N 1.704 110.520 108.800 0.028 0.000 2.756 52 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.678 52 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.678 52 G C -0.823 174.109 174.900 0.054 0.000 1.349 52 G CA -0.799 44.324 45.100 0.038 0.000 0.847 52 G HN 0.214 nan 8.290 nan 0.000 0.548 53 R N -0.797 119.736 120.500 0.056 0.000 2.640 53 R HA 0.241 4.579 4.340 -0.002 0.000 0.270 53 R C 0.633 176.964 176.300 0.052 0.000 1.024 53 R CA -0.088 56.038 56.100 0.042 0.000 1.085 53 R CB 0.210 30.530 30.300 0.034 0.000 0.963 53 R HN 0.486 nan 8.270 nan 0.000 0.426 54 F N 1.825 121.708 119.950 -0.112 0.000 2.518 54 F HA -0.047 4.479 4.527 -0.003 0.000 0.359 54 F C 1.292 177.059 175.800 -0.055 0.000 1.118 54 F CA 0.545 58.502 58.000 -0.071 0.000 1.287 54 F CB 0.797 39.749 39.000 -0.080 0.000 1.132 54 F HN 0.536 nan 8.300 nan 0.000 0.587 55 T N 4.106 118.185 114.554 -0.791 0.000 2.588 55 T HA -0.008 4.341 4.350 -0.002 0.000 0.261 55 T C 1.269 175.679 174.700 -0.483 0.000 1.069 55 T CA 1.437 63.196 62.100 -0.568 0.000 1.172 55 T CB -0.844 67.719 68.868 -0.509 0.000 0.863 55 T HN 0.763 nan 8.240 nan 0.000 0.408 56 G N 0.548 108.946 108.800 -0.671 0.000 2.485 56 G HA2 0.404 4.362 3.960 -0.002 0.000 0.260 56 G HA3 0.404 4.362 3.960 -0.002 0.000 0.260 56 G C -0.513 174.416 174.900 0.048 0.000 1.459 56 G CA -0.471 44.509 45.100 -0.200 0.000 1.060 56 G HN 0.403 nan 8.290 nan 0.000 0.546 57 E N -1.878 118.410 120.200 0.146 0.000 2.202 57 E HA 0.534 4.882 4.350 -0.002 0.000 0.272 57 E C -0.946 175.789 176.600 0.224 0.000 0.951 57 E CA -0.449 56.045 56.400 0.156 0.000 0.813 57 E CB 2.352 32.106 29.700 0.090 0.000 1.151 57 E HN 0.145 nan 8.360 nan 0.000 0.398 58 V N 2.234 122.237 119.914 0.150 0.000 2.525 58 V HA 0.358 4.476 4.120 -0.002 0.000 0.299 58 V C -0.654 175.484 176.094 0.074 0.000 1.034 58 V CA -0.709 61.657 62.300 0.110 0.000 0.863 58 V CB 1.622 33.442 31.823 -0.006 0.000 0.999 58 V HN 0.643 nan 8.190 nan 0.000 0.423 59 E N 3.359 123.621 120.200 0.104 0.000 2.246 59 E HA 0.514 4.862 4.350 -0.002 0.000 0.266 59 E C -1.266 175.398 176.600 0.107 0.000 0.880 59 E CA -0.637 55.812 56.400 0.081 0.000 0.762 59 E CB 2.564 32.305 29.700 0.069 0.000 1.180 59 E HN 0.466 nan 8.360 nan 0.000 0.416 60 V N 4.652 124.612 119.914 0.077 0.000 2.540 60 V HA 0.062 4.180 4.120 -0.002 0.000 0.297 60 V C 0.659 176.789 176.094 0.059 0.000 1.024 60 V CA 0.238 62.587 62.300 0.081 0.000 1.105 60 V CB 0.283 32.130 31.823 0.040 0.000 0.938 60 V HN 0.481 nan 8.190 nan 0.000 0.482 61 V N 1.622 121.568 119.914 0.054 0.000 3.164 61 V HA 0.624 4.742 4.120 -0.002 0.000 0.313 61 V C 0.910 177.000 176.094 -0.006 0.000 1.188 61 V CA -0.564 61.746 62.300 0.016 0.000 1.058 61 V CB 1.574 33.398 31.823 0.002 0.000 1.110 61 V HN 0.530 nan 8.190 nan 0.000 0.453 62 D N 1.837 122.227 120.400 -0.018 0.000 2.137 62 D HA -0.083 4.556 4.640 -0.002 0.000 0.189 62 D C 1.772 178.041 176.300 -0.051 0.000 0.998 62 D CA 2.849 56.833 54.000 -0.027 0.000 0.839 62 D CB -0.551 40.235 40.800 -0.022 0.000 0.962 62 D HN 0.943 nan 8.370 nan 0.000 0.446 63 G N -2.251 106.502 108.800 -0.078 0.000 3.233 63 G HA2 0.479 4.438 3.960 -0.002 0.000 0.227 63 G HA3 0.479 4.438 3.960 -0.002 0.000 0.227 63 G C 0.610 175.386 174.900 -0.205 0.000 1.175 63 G CA 0.561 45.580 45.100 -0.135 0.000 0.781 63 G HN 0.619 nan 8.290 nan 0.000 0.542 64 G N -0.087 108.633 108.800 -0.135 0.000 2.419 64 G HA2 0.394 4.352 3.960 -0.002 0.000 0.061 64 G HA3 0.394 4.352 3.960 -0.002 0.000 0.061 64 G C -0.874 174.064 174.900 0.065 0.000 0.907 64 G CA -0.074 44.962 45.100 -0.107 0.000 1.174 64 G HN 0.800 nan 8.290 nan 0.000 0.468 65 F N -0.462 119.401 119.950 -0.146 0.000 2.645 65 F HA 0.905 5.430 4.527 -0.002 0.000 0.310 65 F C -0.652 175.106 175.800 -0.069 0.000 1.102 65 F CA -1.415 56.518 58.000 -0.110 0.000 0.952 65 F CB 1.814 40.728 39.000 -0.143 0.000 1.326 65 F HN 0.551 nan 8.300 nan 0.000 0.456 66 R N 1.882 122.452 120.500 0.117 0.000 2.295 66 R HA 0.765 5.104 4.340 -0.002 0.000 0.324 66 R C -2.179 174.221 176.300 0.167 0.000 0.968 66 R CA -0.580 55.561 56.100 0.069 0.000 0.837 66 R CB 1.565 31.898 30.300 0.056 0.000 1.133 66 R HN 0.738 nan 8.270 nan 0.000 0.450 67 V N 5.717 125.739 119.914 0.180 0.000 2.334 67 V HA 0.209 4.328 4.120 -0.002 0.000 0.281 67 V C -0.217 176.016 176.094 0.233 0.000 1.016 67 V CA -0.878 61.593 62.300 0.286 0.000 0.832 67 V CB 0.994 33.086 31.823 0.448 0.000 0.999 67 V HN 1.071 nan 8.190 nan 0.000 0.439 68 N N 4.625 123.451 118.700 0.211 0.000 2.686 68 N HA -0.233 4.506 4.740 -0.002 0.000 0.261 68 N C 1.211 176.775 175.510 0.090 0.000 1.001 68 N CA 1.017 54.149 53.050 0.137 0.000 0.764 68 N CB -0.757 37.811 38.487 0.135 0.000 0.898 68 N HN 1.321 nan 8.380 nan 0.000 0.544 69 G N -1.325 107.520 108.800 0.076 0.000 2.320 69 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.242 69 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.242 69 G C 0.034 174.956 174.900 0.036 0.000 1.033 69 G CA 0.544 45.672 45.100 0.047 0.000 0.620 69 G HN 0.376 nan 8.290 nan 0.000 0.517 70 K N 1.652 122.081 120.400 0.048 0.000 2.276 70 K HA 0.361 4.680 4.320 -0.002 0.000 0.283 70 K C 0.083 176.682 176.600 -0.002 0.000 1.044 70 K CA -0.413 55.889 56.287 0.025 0.000 0.944 70 K CB 1.710 34.232 32.500 0.036 0.000 1.012 70 K HN 0.532 nan 8.250 nan 0.000 0.472 71 E N 2.271 122.448 120.200 -0.039 0.000 2.289 71 E HA 0.180 4.528 4.350 -0.002 0.000 0.278 71 E C -1.047 175.454 176.600 -0.166 0.000 1.032 71 E CA -0.534 55.806 56.400 -0.100 0.000 0.854 71 E CB 1.041 30.694 29.700 -0.078 0.000 1.046 71 E HN 0.156 nan 8.360 nan 0.000 0.409 72 V N 5.648 125.349 119.914 -0.354 0.000 2.487 72 V HA 0.259 4.378 4.120 -0.002 0.000 0.298 72 V C -0.213 175.559 176.094 -0.537 0.000 1.028 72 V CA -1.036 60.976 62.300 -0.480 0.000 0.860 72 V CB 1.635 32.965 31.823 -0.822 0.000 0.991 72 V HN 0.575 nan 8.190 nan 0.000 0.427 73 K N 2.931 123.132 120.400 -0.331 0.000 2.218 73 K HA 0.558 4.876 4.320 -0.002 0.000 0.276 73 K C 0.176 176.477 176.600 -0.498 0.000 1.022 73 K CA -0.103 55.953 56.287 -0.385 0.000 0.946 73 K CB 1.620 33.969 32.500 -0.252 0.000 1.000 73 K HN 0.832 nan 8.250 nan 0.000 0.468 74 S N 1.381 116.694 115.700 -0.645 0.000 2.600 74 S HA 0.822 5.290 4.470 -0.002 0.000 0.300 74 S C -0.623 173.449 174.600 -0.881 0.000 1.087 74 S CA -0.790 57.106 58.200 -0.507 0.000 0.965 74 S CB 0.852 63.943 63.200 -0.183 0.000 1.089 74 S HN 0.412 nan 8.310 nan 0.000 0.496 75 F N -0.438 119.519 119.950 0.012 0.000 2.650 75 F HA 0.631 5.157 4.527 -0.003 0.000 0.320 75 F C 0.603 176.404 175.800 0.001 0.000 1.091 75 F CA -0.988 57.006 58.000 -0.010 0.000 0.962 75 F CB 2.384 41.354 39.000 -0.051 0.000 1.363 75 F HN 0.562 nan 8.300 nan 0.000 0.482 76 S N 0.336 116.150 115.700 0.190 0.000 2.558 76 S HA 0.162 4.631 4.470 -0.002 0.000 0.238 76 S C -0.822 173.820 174.600 0.070 0.000 1.183 76 S CA -0.197 58.064 58.200 0.102 0.000 1.185 76 S CB -0.182 63.054 63.200 0.060 0.000 1.003 76 S HN 0.454 nan 8.310 nan 0.000 0.478 77 E N 3.299 123.538 120.200 0.064 0.000 2.035 77 E HA 0.337 4.686 4.350 -0.002 0.000 0.271 77 E C -1.711 174.892 176.600 0.005 0.000 0.953 77 E CA -2.482 53.914 56.400 -0.007 0.000 0.777 77 E CB 0.930 30.569 29.700 -0.101 0.000 1.104 77 E HN 0.094 nan 8.360 nan 0.000 0.408 78 P HA -0.079 nan 4.420 nan 0.000 0.221 78 P C -0.095 177.242 177.300 0.061 0.000 1.150 78 P CA 0.648 63.756 63.100 0.013 0.000 0.800 78 P CB 0.276 31.951 31.700 -0.041 0.000 0.787 79 D N -0.211 120.204 120.400 0.025 0.000 2.359 79 D HA 0.339 4.977 4.640 -0.002 0.000 0.230 79 D C 1.113 177.396 176.300 -0.029 0.000 1.118 79 D CA -0.585 53.444 54.000 0.047 0.000 0.844 79 D CB 1.031 41.831 40.800 -0.000 0.000 1.059 79 D HN -0.103 nan 8.370 nan 0.000 0.493 80 A N 3.041 125.836 122.820 -0.041 0.000 2.067 80 A HA -0.106 4.212 4.320 -0.002 0.000 0.219 80 A C 2.034 179.424 177.584 -0.323 0.000 1.158 80 A CA 1.402 53.249 52.037 -0.317 0.000 0.661 80 A CB -0.586 17.865 19.000 -0.915 0.000 0.801 80 A HN 0.631 nan 8.150 nan 0.000 0.452 81 S N 0.053 115.632 115.700 -0.201 0.000 2.469 81 S HA -0.093 4.375 4.470 -0.002 0.000 0.238 81 S C 1.358 175.841 174.600 -0.194 0.000 0.998 81 S CA 1.121 59.224 58.200 -0.161 0.000 0.957 81 S CB -0.193 62.958 63.200 -0.082 0.000 0.764 81 S HN 0.550 nan 8.310 nan 0.000 0.514 82 K N 0.806 121.068 120.400 -0.230 0.000 2.404 82 K HA 0.331 4.649 4.320 -0.002 0.000 0.194 82 K C 0.168 176.524 176.600 -0.407 0.000 1.023 82 K CA -0.102 56.036 56.287 -0.248 0.000 1.094 82 K CB -0.179 32.210 32.500 -0.186 0.000 0.841 82 K HN 0.431 nan 8.250 nan 0.000 0.523 83 L N 3.674 124.526 121.223 -0.617 0.000 2.397 83 L HA 0.099 4.438 4.340 -0.002 0.000 0.271 83 L C -1.648 174.648 176.870 -0.956 0.000 1.148 83 L CA -1.607 52.583 54.840 -1.084 0.000 0.825 83 L CB 0.452 41.444 42.059 -1.778 0.000 1.117 83 L HN -0.126 nan 8.230 nan 0.000 0.456 84 P HA -0.029 nan 4.420 nan 0.000 0.237 84 P C 0.518 177.788 177.300 -0.050 0.000 1.723 84 P CA 0.178 63.042 63.100 -0.394 0.000 0.882 84 P CB -0.283 31.204 31.700 -0.354 0.000 1.810 85 W N 0.491 121.720 121.300 -0.117 0.000 2.388 85 W HA -0.063 4.595 4.660 -0.003 0.000 0.294 85 W C 2.315 178.813 176.519 -0.035 0.000 1.212 85 W CA 0.081 57.390 57.345 -0.059 0.000 1.271 85 W CB -0.240 29.202 29.460 -0.029 0.000 1.126 85 W HN 0.109 nan 8.180 nan 0.000 0.535 86 K N 0.617 121.135 120.400 0.196 0.000 2.097 86 K HA -0.166 4.152 4.320 -0.002 0.000 0.205 86 K C 1.369 178.018 176.600 0.082 0.000 1.050 86 K CA 1.593 57.946 56.287 0.109 0.000 0.938 86 K CB -0.203 32.335 32.500 0.064 0.000 0.718 86 K HN -0.014 nan 8.250 nan 0.000 0.442 87 D N 0.712 121.156 120.400 0.073 0.000 2.178 87 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 87 D C 1.576 177.926 176.300 0.083 0.000 0.974 87 D CA 0.902 54.938 54.000 0.060 0.000 0.841 87 D CB 0.153 40.977 40.800 0.039 0.000 0.953 87 D HN 0.256 nan 8.370 nan 0.000 0.478 88 L N 0.110 121.410 121.223 0.130 0.000 2.592 88 L HA 0.099 4.437 4.340 -0.002 0.000 0.227 88 L C -0.268 176.650 176.870 0.081 0.000 1.127 88 L CA -0.025 54.895 54.840 0.134 0.000 0.884 88 L CB -0.558 41.639 42.059 0.230 0.000 1.065 88 L HN -0.035 nan 8.230 nan 0.000 0.457 89 N N 0.445 119.186 118.700 0.068 0.000 2.725 89 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 89 N C -0.322 175.184 175.510 -0.007 0.000 1.031 89 N CA -0.039 53.029 53.050 0.030 0.000 0.720 89 N CB -0.821 37.676 38.487 0.017 0.000 0.930 89 N HN 0.119 nan 8.380 nan 0.000 0.543 90 I N 0.821 121.378 120.570 -0.022 0.000 2.587 90 I HA -0.027 4.141 4.170 -0.002 0.000 0.284 90 I C 1.457 177.497 176.117 -0.129 0.000 1.134 90 I CA 0.394 61.608 61.300 -0.143 0.000 1.410 90 I CB 0.521 38.301 38.000 -0.367 0.000 1.392 90 I HN 0.217 nan 8.210 nan 0.000 0.545 91 D N 5.379 125.702 120.400 -0.128 0.000 2.144 91 D HA 0.027 4.665 4.640 -0.002 0.000 0.207 91 D C 0.382 176.608 176.300 -0.123 0.000 0.970 91 D CA 1.386 55.326 54.000 -0.099 0.000 0.853 91 D CB 0.524 41.277 40.800 -0.078 0.000 1.007 91 D HN 0.282 nan 8.370 nan 0.000 0.469 92 V N 1.289 121.105 119.914 -0.165 0.000 2.709 92 V HA 0.308 4.427 4.120 -0.002 0.000 0.308 92 V C -0.110 175.821 176.094 -0.272 0.000 1.062 92 V CA -0.924 61.272 62.300 -0.172 0.000 0.901 92 V CB 2.757 34.513 31.823 -0.110 0.000 1.003 92 V HN -0.233 nan 8.190 nan 0.000 0.425 93 V N 5.149 124.874 119.914 -0.314 0.000 2.383 93 V HA 0.358 4.477 4.120 -0.002 0.000 0.275 93 V C 0.079 176.029 176.094 -0.240 0.000 1.036 93 V CA -0.432 61.619 62.300 -0.415 0.000 0.889 93 V CB 1.569 32.995 31.823 -0.661 0.000 0.985 93 V HN 0.649 nan 8.190 nan 0.000 0.459 94 L N 4.378 125.506 121.223 -0.159 0.000 2.295 94 L HA 0.334 4.672 4.340 -0.002 0.000 0.288 94 L C 0.379 177.241 176.870 -0.014 0.000 1.079 94 L CA -0.254 54.558 54.840 -0.047 0.000 0.830 94 L CB 0.970 43.037 42.059 0.012 0.000 1.200 94 L HN 0.674 nan 8.230 nan 0.000 0.438 95 E N 3.174 123.383 120.200 0.015 0.000 1.963 95 E HA 0.137 4.486 4.350 -0.002 0.000 0.274 95 E C -0.379 176.333 176.600 0.186 0.000 1.061 95 E CA -0.285 56.175 56.400 0.100 0.000 0.847 95 E CB 0.338 30.116 29.700 0.131 0.000 1.083 95 E HN 0.527 nan 8.360 nan 0.000 0.402 96 C N 3.031 122.457 119.300 0.211 0.000 2.976 96 C HA 0.158 4.617 4.460 -0.002 0.000 0.274 96 C C 1.697 176.834 174.990 0.246 0.000 1.487 96 C CA 0.275 59.422 59.018 0.216 0.000 1.789 96 C CB -1.179 26.677 27.740 0.194 0.000 2.771 96 C HN 0.812 nan 8.230 nan 0.000 0.551 97 T N -2.657 112.090 114.554 0.322 0.000 3.054 97 T HA 0.285 4.634 4.350 -0.002 0.000 0.259 97 T C 1.797 176.735 174.700 0.395 0.000 1.092 97 T CA 1.467 63.801 62.100 0.391 0.000 1.121 97 T CB -0.081 69.094 68.868 0.511 0.000 0.912 97 T HN 0.972 nan 8.240 nan 0.000 0.489 98 G N 0.603 109.566 108.800 0.272 0.000 2.176 98 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.253 98 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.253 98 G C 0.389 175.219 174.900 -0.117 0.000 0.979 98 G CA 0.224 45.360 45.100 0.059 0.000 0.641 98 G HN 0.562 nan 8.290 nan 0.000 0.530 99 F N -0.717 119.285 119.950 0.086 0.000 2.682 99 F HA 0.478 5.004 4.527 -0.002 0.000 0.308 99 F C 1.007 176.605 175.800 -0.336 0.000 1.093 99 F CA -0.220 57.709 58.000 -0.120 0.000 1.244 99 F CB 0.610 39.492 39.000 -0.198 0.000 1.052 99 F HN 0.195 nan 8.300 nan 0.000 0.573 100 Y N -0.680 119.750 120.300 0.217 0.000 2.666 100 Y HA 0.121 4.669 4.550 -0.003 0.000 0.264 100 Y C 1.190 177.169 175.900 0.131 0.000 1.054 100 Y CA -0.764 57.439 58.100 0.173 0.000 1.121 100 Y CB -0.159 38.430 38.460 0.215 0.000 1.190 100 Y HN -0.091 nan 8.280 nan 0.000 0.587 101 T N -2.331 112.321 114.554 0.164 0.000 3.624 101 T HA 0.237 4.585 4.350 -0.002 0.000 0.231 101 T C -0.350 174.408 174.700 0.097 0.000 0.865 101 T CA 0.010 62.182 62.100 0.119 0.000 0.926 101 T CB -0.643 68.259 68.868 0.057 0.000 1.189 101 T HN 0.427 nan 8.240 nan 0.000 0.640 102 D N -1.124 119.350 120.400 0.124 0.000 2.706 102 D HA 0.230 4.868 4.640 -0.002 0.000 0.225 102 D C 0.707 177.078 176.300 0.117 0.000 1.241 102 D CA -0.929 53.130 54.000 0.098 0.000 0.784 102 D CB 1.397 42.239 40.800 0.071 0.000 1.521 102 D HN -0.085 nan 8.370 nan 0.000 0.461 103 K N 1.179 121.636 120.400 0.094 0.000 2.063 103 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 103 K C 0.553 177.213 176.600 0.099 0.000 1.048 103 K CA 1.810 58.154 56.287 0.094 0.000 0.928 103 K CB -0.001 32.542 32.500 0.072 0.000 0.713 103 K HN 0.470 nan 8.250 nan 0.000 0.442 104 D N 0.370 120.823 120.400 0.088 0.000 2.123 104 D HA -0.093 4.545 4.640 -0.002 0.000 0.200 104 D C 1.792 178.159 176.300 0.110 0.000 0.976 104 D CA 0.978 55.027 54.000 0.083 0.000 0.831 104 D CB 0.025 40.862 40.800 0.062 0.000 0.974 104 D HN 0.220 nan 8.370 nan 0.000 0.469 105 K N 0.740 121.221 120.400 0.135 0.000 2.032 105 K HA -0.068 4.250 4.320 -0.002 0.000 0.209 105 K C 2.025 178.821 176.600 0.326 0.000 1.048 105 K CA 1.253 57.669 56.287 0.213 0.000 0.927 105 K CB -0.089 32.518 32.500 0.178 0.000 0.712 105 K HN 0.016 nan 8.250 nan 0.000 0.441 106 A N 0.979 123.965 122.820 0.277 0.000 2.119 106 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 106 A C 1.967 179.649 177.584 0.163 0.000 1.153 106 A CA 0.975 53.162 52.037 0.249 0.000 0.692 106 A CB -0.264 18.891 19.000 0.259 0.000 0.799 106 A HN 0.233 nan 8.150 nan 0.000 0.458 107 Q N 0.307 120.184 119.800 0.128 0.000 2.308 107 Q HA -0.118 4.221 4.340 -0.002 0.000 0.209 107 Q C 1.850 177.887 176.000 0.061 0.000 0.985 107 Q CA 1.712 57.571 55.803 0.094 0.000 0.881 107 Q CB -0.652 28.133 28.738 0.078 0.000 0.917 107 Q HN 0.601 nan 8.270 nan 0.000 0.443 108 A N -0.216 122.611 122.820 0.011 0.000 1.948 108 A HA -0.250 4.068 4.320 -0.002 0.000 0.220 108 A C 1.750 179.272 177.584 -0.103 0.000 1.177 108 A CA 1.748 53.740 52.037 -0.076 0.000 0.636 108 A CB -0.900 18.024 19.000 -0.127 0.000 0.815 108 A HN 0.582 nan 8.150 nan 0.000 0.449 109 H N -0.257 118.840 119.070 0.045 0.000 2.389 109 H HA -0.075 4.479 4.556 -0.003 0.000 0.299 109 H C 2.131 177.570 175.328 0.185 0.000 1.081 109 H CA 1.606 57.757 56.048 0.172 0.000 1.345 109 H CB -0.228 29.629 29.762 0.158 0.000 1.393 109 H HN 0.416 nan 8.280 nan 0.000 0.520 110 I N 1.089 121.784 120.570 0.208 0.000 2.252 110 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 110 I C 2.065 178.245 176.117 0.105 0.000 1.102 110 I CA 0.951 62.333 61.300 0.136 0.000 1.385 110 I CB -1.015 37.041 38.000 0.093 0.000 1.064 110 I HN 0.253 nan 8.210 nan 0.000 0.414 111 E N 1.425 121.670 120.200 0.075 0.000 2.110 111 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 111 E C 2.190 178.811 176.600 0.036 0.000 0.988 111 E CA 1.351 57.775 56.400 0.041 0.000 0.804 111 E CB -0.145 29.565 29.700 0.016 0.000 0.745 111 E HN 0.502 nan 8.360 nan 0.000 0.458 112 A N 0.131 122.984 122.820 0.054 0.000 2.167 112 A HA 0.187 4.506 4.320 -0.002 0.000 0.214 112 A C 1.779 179.438 177.584 0.125 0.000 1.151 112 A CA 1.050 53.099 52.037 0.021 0.000 0.735 112 A CB -0.070 18.870 19.000 -0.100 0.000 0.802 112 A HN 0.373 nan 8.150 nan 0.000 0.467 113 G N -2.697 106.207 108.800 0.173 0.000 2.205 113 G HA2 0.211 4.169 3.960 -0.002 0.000 0.180 113 G HA3 0.211 4.169 3.960 -0.002 0.000 0.180 113 G C 0.324 175.322 174.900 0.163 0.000 1.004 113 G CA 0.023 45.215 45.100 0.154 0.000 0.670 113 G HN 1.404 nan 8.290 nan 0.000 0.496 114 A N 0.320 123.261 122.820 0.200 0.000 2.388 114 A HA 0.698 5.017 4.320 -0.002 0.000 0.257 114 A C 1.275 178.874 177.584 0.026 0.000 1.095 114 A CA 0.911 52.972 52.037 0.040 0.000 0.791 114 A CB 0.419 19.371 19.000 -0.080 0.000 1.029 114 A HN 0.337 nan 8.150 nan 0.000 0.489 115 K N 0.546 120.936 120.400 -0.017 0.000 2.103 115 K HA -0.019 4.300 4.320 -0.002 0.000 0.204 115 K C 0.057 176.654 176.600 -0.005 0.000 1.052 115 K CA 1.226 57.509 56.287 -0.007 0.000 0.945 115 K CB -0.028 32.461 32.500 -0.019 0.000 0.722 115 K HN 0.668 nan 8.250 nan 0.000 0.443 116 K N 0.121 120.504 120.400 -0.029 0.000 2.536 116 K HA 0.406 4.724 4.320 -0.002 0.000 0.269 116 K C -1.572 175.004 176.600 -0.041 0.000 0.965 116 K CA -0.728 55.549 56.287 -0.017 0.000 0.860 116 K CB 3.088 35.577 32.500 -0.018 0.000 1.423 116 K HN -0.284 nan 8.250 nan 0.000 0.438 117 V N 2.339 122.249 119.914 -0.006 0.000 2.531 117 V HA 0.379 4.498 4.120 -0.002 0.000 0.301 117 V C -1.311 174.791 176.094 0.014 0.000 1.034 117 V CA -0.876 61.415 62.300 -0.016 0.000 0.865 117 V CB 1.567 33.423 31.823 0.056 0.000 0.995 117 V HN 0.531 nan 8.190 nan 0.000 0.424 118 L N 6.811 128.032 121.223 -0.004 0.000 2.298 118 L HA 0.655 4.994 4.340 -0.002 0.000 0.284 118 L C -0.483 176.423 176.870 0.060 0.000 1.013 118 L CA 0.068 54.928 54.840 0.033 0.000 0.824 118 L CB 1.107 43.177 42.059 0.018 0.000 1.221 118 L HN 0.544 nan 8.230 nan 0.000 0.418 119 I N 3.622 124.253 120.570 0.103 0.000 2.365 119 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 119 I C 0.893 177.120 176.117 0.183 0.000 1.004 119 I CA -0.288 61.098 61.300 0.144 0.000 1.311 119 I CB 1.666 39.759 38.000 0.156 0.000 1.401 119 I HN 0.776 nan 8.210 nan 0.000 0.491 120 S N 4.827 120.658 115.700 0.218 0.000 2.767 120 S HA 0.632 5.101 4.470 -0.002 0.000 0.253 120 S C 0.062 174.833 174.600 0.284 0.000 1.082 120 S CA -0.218 58.190 58.200 0.347 0.000 1.148 120 S CB -0.349 63.051 63.200 0.333 0.000 0.808 120 S HN 0.787 nan 8.310 nan 0.000 0.466 121 A N 0.820 123.766 122.820 0.210 0.000 2.566 121 A HA 0.760 5.078 4.320 -0.002 0.000 0.290 121 A C -3.337 174.307 177.584 0.099 0.000 1.071 121 A CA -1.543 50.542 52.037 0.080 0.000 0.658 121 A CB 0.062 19.082 19.000 0.034 0.000 1.285 121 A HN 0.301 nan 8.150 nan 0.000 0.427 122 P HA 0.457 nan 4.420 nan 0.000 0.269 122 P C -0.552 176.783 177.300 0.059 0.000 1.209 122 P CA 0.422 63.557 63.100 0.058 0.000 0.776 122 P CB 0.960 32.679 31.700 0.031 0.000 0.876 123 A N 1.235 124.093 122.820 0.063 0.000 2.486 123 A HA 0.653 4.971 4.320 -0.002 0.000 0.300 123 A C -0.184 177.433 177.584 0.055 0.000 1.048 123 A CA -0.458 51.618 52.037 0.066 0.000 0.696 123 A CB 0.838 19.892 19.000 0.089 0.000 1.278 123 A HN 0.527 nan 8.150 nan 0.000 0.405 124 T N -0.294 114.289 114.554 0.049 0.000 2.882 124 T HA 0.759 5.108 4.350 -0.002 0.000 0.287 124 T C 0.676 175.404 174.700 0.047 0.000 1.014 124 T CA 0.375 62.499 62.100 0.041 0.000 1.049 124 T CB 1.228 70.115 68.868 0.032 0.000 1.001 124 T HN 2.667 nan 8.240 nan 0.000 0.525 125 G N 0.962 109.786 108.800 0.040 0.000 2.498 125 G HA2 0.013 3.971 3.960 -0.002 0.000 0.651 125 G HA3 0.013 3.971 3.960 -0.002 0.000 0.651 125 G C -0.894 174.030 174.900 0.039 0.000 1.284 125 G CA -0.420 44.704 45.100 0.041 0.000 0.950 125 G HN 0.988 nan 8.290 nan 0.000 0.511 126 D N 0.516 120.939 120.400 0.038 0.000 2.498 126 D HA 0.466 5.105 4.640 -0.002 0.000 0.229 126 D C 0.330 176.655 176.300 0.041 0.000 1.188 126 D CA 0.373 54.394 54.000 0.035 0.000 1.028 126 D CB -0.694 40.125 40.800 0.032 0.000 1.087 126 D HN 1.009 nan 8.370 nan 0.000 0.510 127 L N -0.393 120.856 121.223 0.043 0.000 2.540 127 L HA 0.616 4.954 4.340 -0.002 0.000 0.256 127 L C -0.636 176.262 176.870 0.048 0.000 1.001 127 L CA -1.187 53.682 54.840 0.049 0.000 0.843 127 L CB 1.062 43.157 42.059 0.060 0.000 1.436 127 L HN -0.243 nan 8.230 nan 0.000 0.410 128 K N 0.161 120.592 120.400 0.052 0.000 2.249 128 K HA 0.670 4.989 4.320 -0.002 0.000 0.280 128 K C -0.726 175.911 176.600 0.061 0.000 1.033 128 K CA -0.324 55.993 56.287 0.051 0.000 0.946 128 K CB 1.136 33.668 32.500 0.054 0.000 1.005 128 K HN 0.747 nan 8.250 nan 0.000 0.469 129 T N 3.759 118.346 114.554 0.055 0.000 2.772 129 T HA 0.402 4.750 4.350 -0.002 0.000 0.288 129 T C -0.435 174.302 174.700 0.062 0.000 0.994 129 T CA -0.633 61.506 62.100 0.064 0.000 0.951 129 T CB 0.425 69.325 68.868 0.054 0.000 0.933 129 T HN 0.249 nan 8.240 nan 0.000 0.447 130 I N 4.006 124.626 120.570 0.082 0.000 2.410 130 I HA 0.350 4.519 4.170 -0.002 0.000 0.286 130 I C -0.250 175.925 176.117 0.097 0.000 1.009 130 I CA -0.911 60.440 61.300 0.086 0.000 1.111 130 I CB 1.667 39.737 38.000 0.116 0.000 1.262 130 I HN 0.315 nan 8.210 nan 0.000 0.443 131 V N 7.192 127.150 119.914 0.073 0.000 2.333 131 V HA 0.247 4.365 4.120 -0.002 0.000 0.274 131 V C 0.079 176.235 176.094 0.104 0.000 1.028 131 V CA -0.705 61.645 62.300 0.084 0.000 0.851 131 V CB 1.194 33.041 31.823 0.039 0.000 1.000 131 V HN 0.472 nan 8.190 nan 0.000 0.456 132 F N 6.183 126.140 119.950 0.012 0.000 2.608 132 F HA 0.114 4.639 4.527 -0.003 0.000 0.380 132 F C 1.440 177.287 175.800 0.078 0.000 1.083 132 F CA 0.931 58.933 58.000 0.003 0.000 1.266 132 F CB 0.139 39.059 39.000 -0.133 0.000 1.076 132 F HN 0.735 nan 8.300 nan 0.000 0.574 133 N N 2.291 120.811 118.700 -0.300 0.000 2.909 133 N HA -0.213 4.525 4.740 -0.002 0.000 0.242 133 N C 0.657 176.107 175.510 -0.099 0.000 0.975 133 N CA 1.521 54.495 53.050 -0.127 0.000 0.921 133 N CB -1.088 37.432 38.487 0.056 0.000 1.112 133 N HN 0.724 nan 8.380 nan 0.000 0.581 134 T N -0.829 113.661 114.554 -0.107 0.000 3.138 134 T HA 0.097 4.446 4.350 -0.002 0.000 0.245 134 T C 1.069 175.667 174.700 -0.170 0.000 0.982 134 T CA 0.875 62.899 62.100 -0.127 0.000 1.134 134 T CB 0.219 69.028 68.868 -0.097 0.000 1.032 134 T HN 0.430 nan 8.240 nan 0.000 0.442 135 N N 1.322 119.925 118.700 -0.162 0.000 2.387 135 N HA -0.009 4.729 4.740 -0.002 0.000 0.259 135 N C 0.869 176.260 175.510 -0.198 0.000 1.369 135 N CA -0.220 52.722 53.050 -0.181 0.000 0.867 135 N CB -0.693 37.738 38.487 -0.092 0.000 1.341 135 N HN 0.563 nan 8.380 nan 0.000 0.495 136 H N -0.293 118.599 119.070 -0.296 0.000 2.491 136 H HA 0.077 4.631 4.556 -0.003 0.000 0.290 136 H C 0.483 175.667 175.328 -0.240 0.000 1.050 136 H CA 0.578 56.441 56.048 -0.309 0.000 1.309 136 H CB 0.078 29.476 29.762 -0.607 0.000 1.392 136 H HN 0.259 nan 8.280 nan 0.000 0.554 137 Q N 0.690 120.114 119.800 -0.626 0.000 2.515 137 Q HA -0.046 4.292 4.340 -0.002 0.000 0.212 137 Q C 1.020 176.977 176.000 -0.072 0.000 0.970 137 Q CA 0.424 56.055 55.803 -0.287 0.000 0.941 137 Q CB 0.164 28.696 28.738 -0.345 0.000 0.998 137 Q HN 0.688 nan 8.270 nan 0.000 0.518 138 E N -0.025 120.140 120.200 -0.059 0.000 2.435 138 E HA 0.039 4.387 4.350 -0.002 0.000 0.195 138 E C -0.103 176.530 176.600 0.055 0.000 1.029 138 E CA -0.061 56.337 56.400 -0.004 0.000 0.865 138 E CB 0.370 30.060 29.700 -0.017 0.000 0.833 138 E HN 0.247 nan 8.360 nan 0.000 0.510 139 L N 1.313 122.610 121.223 0.123 0.000 2.397 139 L HA 0.078 4.417 4.340 -0.002 0.000 0.271 139 L C 0.554 177.509 176.870 0.143 0.000 1.148 139 L CA -0.099 54.839 54.840 0.163 0.000 0.825 139 L CB 0.680 42.902 42.059 0.272 0.000 1.117 139 L HN 0.093 nan 8.230 nan 0.000 0.456 140 D N -0.680 119.767 120.400 0.079 0.000 2.500 140 D HA 0.191 4.829 4.640 -0.002 0.000 0.217 140 D C 1.054 177.358 176.300 0.006 0.000 1.159 140 D CA 0.427 54.451 54.000 0.040 0.000 0.828 140 D CB 1.020 41.838 40.800 0.029 0.000 1.039 140 D HN 0.668 nan 8.370 nan 0.000 0.512 141 G N 0.563 109.368 108.800 0.008 0.000 2.254 141 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.225 141 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.225 141 G C 1.245 176.143 174.900 -0.003 0.000 1.003 141 G CA 0.570 45.660 45.100 -0.017 0.000 0.622 141 G HN 0.787 nan 8.290 nan 0.000 0.507 142 S N 0.381 116.085 115.700 0.008 0.000 2.603 142 S HA 0.362 4.830 4.470 -0.002 0.000 0.220 142 S C 0.630 175.242 174.600 0.019 0.000 0.967 142 S CA 0.965 59.171 58.200 0.010 0.000 0.920 142 S CB 0.267 63.474 63.200 0.011 0.000 0.773 142 S HN 0.529 nan 8.310 nan 0.000 0.529 143 E N 1.228 121.445 120.200 0.027 0.000 2.398 143 E HA 0.291 4.639 4.350 -0.002 0.000 0.263 143 E C 0.903 177.523 176.600 0.032 0.000 1.046 143 E CA 0.297 56.719 56.400 0.036 0.000 0.908 143 E CB 0.855 30.584 29.700 0.049 0.000 0.963 143 E HN 0.214 nan 8.360 nan 0.000 0.431 144 T N 0.701 115.278 114.554 0.037 0.000 2.999 144 T HA 0.188 4.536 4.350 -0.002 0.000 0.247 144 T C -0.148 174.580 174.700 0.048 0.000 1.012 144 T CA 0.053 62.176 62.100 0.038 0.000 1.048 144 T CB 0.492 69.384 68.868 0.040 0.000 1.020 144 T HN 0.158 nan 8.240 nan 0.000 0.478 145 V N 2.355 122.303 119.914 0.057 0.000 2.577 145 V HA 0.700 4.819 4.120 -0.002 0.000 0.303 145 V C -0.958 175.178 176.094 0.070 0.000 1.042 145 V CA -0.855 61.487 62.300 0.070 0.000 0.872 145 V CB 1.890 33.765 31.823 0.086 0.000 0.998 145 V HN 0.109 nan 8.190 nan 0.000 0.423 146 V N 2.481 122.439 119.914 0.074 0.000 2.876 146 V HA 0.612 4.731 4.120 -0.002 0.000 0.312 146 V C -0.075 176.073 176.094 0.090 0.000 1.085 146 V CA -0.549 61.799 62.300 0.079 0.000 0.945 146 V CB 2.353 34.224 31.823 0.080 0.000 1.017 146 V HN 0.850 nan 8.190 nan 0.000 0.428 147 S N 1.791 117.548 115.700 0.094 0.000 2.541 147 S HA 0.570 5.038 4.470 -0.002 0.000 0.283 147 S C 0.927 175.600 174.600 0.122 0.000 1.196 147 S CA 0.199 58.466 58.200 0.111 0.000 1.062 147 S CB 1.362 64.622 63.200 0.101 0.000 1.009 147 S HN 1.138 nan 8.310 nan 0.000 0.502 148 G N 2.558 111.453 108.800 0.158 0.000 3.448 148 G HA2 0.512 4.471 3.960 -0.002 0.000 0.261 148 G HA3 0.512 4.471 3.960 -0.002 0.000 0.261 148 G C 0.750 175.804 174.900 0.256 0.000 1.173 148 G CA 0.359 45.555 45.100 0.160 0.000 0.835 148 G HN 1.475 nan 8.290 nan 0.000 0.534 149 A N -0.104 122.842 122.820 0.209 0.000 6.069 149 A HA 0.027 4.345 4.320 -0.002 0.000 0.278 149 A C 1.047 178.772 177.584 0.235 0.000 2.017 149 A CA 1.063 53.213 52.037 0.188 0.000 0.717 149 A CB -1.582 17.505 19.000 0.145 0.000 1.159 149 A HN 1.945 nan 8.150 nan 0.000 0.378 150 S N -1.962 113.812 115.700 0.123 0.000 2.766 150 S HA 0.539 5.007 4.470 -0.002 0.000 0.307 150 S C 1.401 175.987 174.600 -0.024 0.000 1.121 150 S CA 0.128 58.286 58.200 -0.071 0.000 0.980 150 S CB 0.902 64.066 63.200 -0.061 0.000 1.159 150 S HN 2.320 nan 8.310 nan 0.000 0.546 151 C N -0.221 118.970 119.300 -0.182 0.000 2.432 151 C HA -0.010 4.449 4.460 -0.002 0.000 0.277 151 C C 2.537 177.483 174.990 -0.074 0.000 1.249 151 C CA 1.262 60.337 59.018 0.095 0.000 1.725 151 C CB -2.291 25.593 27.740 0.240 0.000 2.028 151 C HN 0.892 nan 8.230 nan 0.000 0.477 152 T N 1.394 115.885 114.554 -0.105 0.000 2.821 152 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 152 T C 1.848 176.400 174.700 -0.247 0.000 1.046 152 T CA 2.228 64.144 62.100 -0.306 0.000 1.139 152 T CB -0.620 68.210 68.868 -0.062 0.000 0.871 152 T HN 0.720 nan 8.240 nan 0.000 0.454 153 T N 2.485 116.979 114.554 -0.101 0.000 2.777 153 T HA -0.078 4.270 4.350 -0.002 0.000 0.266 153 T C 1.978 176.643 174.700 -0.057 0.000 1.040 153 T CA 0.808 62.874 62.100 -0.056 0.000 1.141 153 T CB -0.314 68.556 68.868 0.004 0.000 0.868 153 T HN 0.380 nan 8.240 nan 0.000 0.444 154 N N 1.350 120.045 118.700 -0.009 0.000 2.223 154 N HA -0.096 4.643 4.740 -0.002 0.000 0.185 154 N C 2.231 177.712 175.510 -0.048 0.000 1.016 154 N CA 1.535 54.600 53.050 0.025 0.000 0.863 154 N CB -0.176 38.400 38.487 0.147 0.000 0.983 154 N HN 0.540 nan 8.380 nan 0.000 0.429 155 S N 0.501 116.071 115.700 -0.216 0.000 2.414 155 S HA -0.043 4.425 4.470 -0.002 0.000 0.227 155 S C 1.955 176.470 174.600 -0.142 0.000 1.022 155 S CA 0.305 58.363 58.200 -0.237 0.000 0.958 155 S CB -0.253 62.502 63.200 -0.741 0.000 0.797 155 S HN 0.180 nan 8.310 nan 0.000 0.493 156 L N 1.952 123.076 121.223 -0.164 0.000 2.102 156 L HA 0.441 4.779 4.340 -0.002 0.000 0.202 156 L C 2.647 179.443 176.870 -0.122 0.000 1.076 156 L CA 1.541 56.313 54.840 -0.112 0.000 0.761 156 L CB -1.348 40.651 42.059 -0.099 0.000 0.921 156 L HN 0.301 nan 8.230 nan 0.000 0.444 157 A N 0.905 123.650 122.820 -0.125 0.000 1.883 157 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 157 A C -0.038 177.419 177.584 -0.211 0.000 1.186 157 A CA 1.901 53.861 52.037 -0.129 0.000 0.624 157 A CB -2.191 16.755 19.000 -0.090 0.000 0.822 157 A HN 0.504 nan 8.150 nan 0.000 0.444 158 P HA -0.088 nan 4.420 nan 0.000 0.217 158 P C 1.636 178.533 177.300 -0.672 0.000 1.150 158 P CA 1.377 64.107 63.100 -0.616 0.000 0.832 158 P CB -0.244 30.805 31.700 -1.085 0.000 0.787 159 V N 1.007 120.622 119.914 -0.497 0.000 2.270 159 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 159 V C 2.824 178.854 176.094 -0.107 0.000 1.043 159 V CA 2.311 64.490 62.300 -0.201 0.000 1.014 159 V CB -1.773 30.069 31.823 0.031 0.000 0.645 159 V HN 0.090 nan 8.190 nan 0.000 0.447 160 A N -0.055 122.707 122.820 -0.095 0.000 1.933 160 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 160 A C 2.321 179.873 177.584 -0.053 0.000 1.175 160 A CA 2.309 54.314 52.037 -0.054 0.000 0.628 160 A CB -0.524 18.445 19.000 -0.052 0.000 0.814 160 A HN 0.562 nan 8.150 nan 0.000 0.444 161 K N -0.339 120.005 120.400 -0.094 0.000 2.057 161 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 161 K C 1.742 178.312 176.600 -0.050 0.000 1.049 161 K CA 1.642 57.880 56.287 -0.081 0.000 0.931 161 K CB -0.261 32.169 32.500 -0.117 0.000 0.714 161 K HN 0.213 nan 8.250 nan 0.000 0.440 162 V N 1.669 121.552 119.914 -0.052 0.000 2.307 162 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 162 V C 2.322 178.486 176.094 0.117 0.000 1.045 162 V CA 1.583 63.893 62.300 0.017 0.000 1.024 162 V CB -0.375 31.466 31.823 0.031 0.000 0.651 162 V HN 0.325 nan 8.190 nan 0.000 0.449 163 L N 0.280 121.571 121.223 0.114 0.000 2.013 163 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 163 L C 2.438 179.425 176.870 0.195 0.000 1.073 163 L CA 2.310 57.265 54.840 0.191 0.000 0.753 163 L CB -0.711 41.385 42.059 0.061 0.000 0.890 163 L HN 0.441 nan 8.230 nan 0.000 0.432 164 N N -0.287 118.462 118.700 0.081 0.000 2.135 164 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 164 N C 1.511 177.037 175.510 0.026 0.000 1.027 164 N CA 1.416 54.496 53.050 0.050 0.000 0.849 164 N CB 0.010 38.504 38.487 0.011 0.000 1.002 164 N HN 0.154 nan 8.380 nan 0.000 0.425 165 D N 0.019 120.417 120.400 -0.003 0.000 2.117 165 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 165 D C 0.931 177.173 176.300 -0.097 0.000 0.987 165 D CA 1.110 55.083 54.000 -0.046 0.000 0.829 165 D CB -0.299 40.468 40.800 -0.055 0.000 0.961 165 D HN 0.369 nan 8.370 nan 0.000 0.460 166 D N -1.562 118.755 120.400 -0.138 0.000 2.301 166 D HA 0.046 4.684 4.640 -0.002 0.000 0.206 166 D C 1.157 177.058 176.300 -0.665 0.000 0.979 166 D CA 0.406 54.139 54.000 -0.444 0.000 0.874 166 D CB 0.118 40.543 40.800 -0.626 0.000 0.968 166 D HN 0.250 nan 8.370 nan 0.000 0.510 167 F N -0.645 119.292 119.950 -0.021 0.000 2.834 167 F HA 0.338 4.866 4.527 0.001 0.000 0.332 167 F C 0.937 176.729 175.800 -0.013 0.000 1.056 167 F CA 0.042 58.033 58.000 -0.014 0.000 1.178 167 F CB 0.822 39.816 39.000 -0.010 0.000 1.037 167 F HN -0.131 nan 8.300 nan 0.000 0.580 168 G N 2.665 111.543 108.800 0.130 0.000 3.115 168 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.291 168 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.291 168 G C -0.893 174.053 174.900 0.076 0.000 1.012 168 G CA -0.668 44.475 45.100 0.072 0.000 0.929 168 G HN 0.240 nan 8.290 nan 0.000 0.413 169 L N 3.835 125.090 121.223 0.054 0.000 2.361 169 L HA 0.588 4.927 4.340 -0.002 0.000 0.278 169 L C 1.216 178.099 176.870 0.021 0.000 1.113 169 L CA 0.141 55.003 54.840 0.036 0.000 0.849 169 L CB 1.449 43.522 42.059 0.024 0.000 1.155 169 L HN 0.375 nan 8.230 nan 0.000 0.452 170 V N 4.007 123.931 119.914 0.018 0.000 2.403 170 V HA 0.164 4.282 4.120 -0.002 0.000 0.239 170 V C 0.559 176.656 176.094 0.005 0.000 1.041 170 V CA 1.239 63.545 62.300 0.011 0.000 1.051 170 V CB -0.439 31.391 31.823 0.011 0.000 0.704 170 V HN 0.960 nan 8.190 nan 0.000 0.472 171 E N -1.204 118.998 120.200 0.003 0.000 2.429 171 E HA 0.600 4.948 4.350 -0.002 0.000 0.280 171 E C -0.706 175.892 176.600 -0.004 0.000 1.068 171 E CA -0.463 55.936 56.400 -0.001 0.000 0.837 171 E CB 1.892 31.591 29.700 -0.002 0.000 1.357 171 E HN 0.253 nan 8.360 nan 0.000 0.455 172 G N 0.350 109.146 108.800 -0.006 0.000 2.632 172 G HA2 0.517 4.475 3.960 -0.002 0.000 0.292 172 G HA3 0.517 4.475 3.960 -0.002 0.000 0.292 172 G C -1.732 173.163 174.900 -0.009 0.000 1.465 172 G CA -0.883 44.212 45.100 -0.008 0.000 0.824 172 G HN 0.357 nan 8.290 nan 0.000 0.509 173 L N 1.082 122.299 121.223 -0.010 0.000 2.381 173 L HA 0.725 5.063 4.340 -0.002 0.000 0.268 173 L C -0.093 176.769 176.870 -0.012 0.000 0.997 173 L CA -0.841 53.993 54.840 -0.011 0.000 0.818 173 L CB 2.436 44.488 42.059 -0.010 0.000 1.310 173 L HN 0.591 nan 8.230 nan 0.000 0.416 174 M N 1.758 121.351 119.600 -0.012 0.000 2.456 174 M HA 0.549 5.028 4.480 -0.002 0.000 0.324 174 M C -1.388 174.906 176.300 -0.010 0.000 1.124 174 M CA -0.103 55.189 55.300 -0.013 0.000 0.959 174 M CB 2.236 34.828 32.600 -0.013 0.000 1.692 174 M HN 0.508 nan 8.290 nan 0.000 0.444 175 T N 2.341 116.887 114.554 -0.012 0.000 2.840 175 T HA 0.313 4.661 4.350 -0.002 0.000 0.287 175 T C -0.781 173.919 174.700 -0.000 0.000 0.991 175 T CA -0.366 61.729 62.100 -0.007 0.000 0.964 175 T CB 1.474 70.334 68.868 -0.015 0.000 0.954 175 T HN 0.713 nan 8.240 nan 0.000 0.438 176 T N 3.787 118.356 114.554 0.025 0.000 2.767 176 T HA 0.594 4.943 4.350 -0.002 0.000 0.288 176 T C -0.184 174.541 174.700 0.042 0.000 0.963 176 T CA -0.596 61.542 62.100 0.065 0.000 1.019 176 T CB -0.163 68.787 68.868 0.136 0.000 0.923 176 T HN 0.426 nan 8.240 nan 0.000 0.468 177 I N 6.225 126.806 120.570 0.018 0.000 2.306 177 I HA 0.365 4.533 4.170 -0.002 0.000 0.288 177 I C 0.426 176.539 176.117 -0.006 0.000 1.036 177 I CA -0.537 60.763 61.300 -0.000 0.000 1.221 177 I CB 0.663 38.648 38.000 -0.025 0.000 1.385 177 I HN 0.459 nan 8.210 nan 0.000 0.472 178 N N 4.776 123.480 118.700 0.006 0.000 2.372 178 N HA 0.518 5.256 4.740 -0.002 0.000 0.291 178 N C -0.307 175.199 175.510 -0.006 0.000 1.024 178 N CA -0.434 52.606 53.050 -0.017 0.000 0.873 178 N CB 2.375 40.876 38.487 0.024 0.000 1.206 178 N HN 0.628 nan 8.380 nan 0.000 0.486 179 A N 2.273 125.056 122.820 -0.061 0.000 2.561 179 A HA 0.074 4.393 4.320 -0.002 0.000 0.234 179 A C -0.165 177.397 177.584 -0.037 0.000 1.055 179 A CA 0.059 52.048 52.037 -0.079 0.000 0.756 179 A CB -0.499 18.393 19.000 -0.180 0.000 0.986 179 A HN 0.625 nan 8.150 nan 0.000 0.505 180 Y N 1.191 121.488 120.300 -0.006 0.000 2.480 180 Y HA 0.498 5.045 4.550 -0.004 0.000 0.338 180 Y C 0.660 176.564 175.900 0.007 0.000 1.220 180 Y CA -0.200 57.901 58.100 0.002 0.000 1.430 180 Y CB 0.116 38.580 38.460 0.006 0.000 1.311 180 Y HN 0.746 nan 8.280 nan 0.000 0.575 181 T N -1.064 113.579 114.554 0.148 0.000 2.858 181 T HA 0.526 4.874 4.350 -0.002 0.000 0.285 181 T C 1.009 175.792 174.700 0.138 0.000 1.052 181 T CA -0.589 61.555 62.100 0.073 0.000 1.009 181 T CB 1.203 70.092 68.868 0.036 0.000 1.241 181 T HN 0.867 nan 8.240 nan 0.000 0.542 182 G N 0.248 109.105 108.800 0.095 0.000 2.679 182 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.212 182 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.212 182 G C 0.881 175.848 174.900 0.111 0.000 1.137 182 G CA 0.642 45.806 45.100 0.107 0.000 0.787 182 G HN 0.911 nan 8.290 nan 0.000 0.534 183 D N -0.230 120.238 120.400 0.113 0.000 2.336 183 D HA 0.014 4.653 4.640 -0.002 0.000 0.229 183 D C 0.765 177.199 176.300 0.224 0.000 1.061 183 D CA 0.085 54.170 54.000 0.142 0.000 0.875 183 D CB -0.011 40.861 40.800 0.120 0.000 0.904 183 D HN 0.333 nan 8.370 nan 0.000 0.525 184 Q N -0.197 119.706 119.800 0.173 0.000 2.297 184 Q HA 0.390 4.728 4.340 -0.002 0.000 0.269 184 Q C -0.484 175.595 176.000 0.131 0.000 1.051 184 Q CA -0.969 54.930 55.803 0.160 0.000 0.869 184 Q CB 1.311 30.117 28.738 0.113 0.000 1.346 184 Q HN -0.048 nan 8.270 nan 0.000 0.457 185 N N 0.071 118.836 118.700 0.107 0.000 2.508 185 N HA 0.165 4.904 4.740 -0.002 0.000 0.285 185 N C 0.357 175.874 175.510 0.012 0.000 1.144 185 N CA -0.026 53.063 53.050 0.065 0.000 0.978 185 N CB 1.394 39.923 38.487 0.070 0.000 1.180 185 N HN 0.555 nan 8.380 nan 0.000 0.484 186 T N -0.456 114.101 114.554 0.005 0.000 2.857 186 T HA -0.024 4.324 4.350 -0.002 0.000 0.266 186 T C 0.541 175.218 174.700 -0.039 0.000 1.048 186 T CA 1.086 63.169 62.100 -0.027 0.000 1.139 186 T CB 0.143 69.008 68.868 -0.006 0.000 0.874 186 T HN 0.376 nan 8.240 nan 0.000 0.455 187 Q N 1.169 120.959 119.800 -0.017 0.000 2.413 187 Q HA 0.302 4.641 4.340 -0.002 0.000 0.276 187 Q C -1.315 174.682 176.000 -0.005 0.000 1.099 187 Q CA -0.742 55.051 55.803 -0.017 0.000 0.814 187 Q CB 1.509 30.241 28.738 -0.010 0.000 1.379 187 Q HN 0.219 nan 8.270 nan 0.000 0.436 188 D N 1.502 121.898 120.400 -0.007 0.000 2.662 188 D HA 0.215 4.854 4.640 -0.002 0.000 0.237 188 D C -0.497 175.810 176.300 0.012 0.000 1.154 188 D CA 0.883 54.885 54.000 0.003 0.000 0.861 188 D CB 0.243 41.042 40.800 -0.002 0.000 1.146 188 D HN 0.577 nan 8.370 nan 0.000 0.518 189 A N 3.557 126.393 122.820 0.027 0.000 2.601 189 A HA 0.606 4.924 4.320 -0.002 0.000 0.291 189 A C -2.838 174.775 177.584 0.049 0.000 1.075 189 A CA -1.404 50.651 52.037 0.030 0.000 0.671 189 A CB 1.037 20.052 19.000 0.025 0.000 1.277 189 A HN 0.238 nan 8.150 nan 0.000 0.417 190 P HA 0.090 nan 4.420 nan 0.000 0.262 190 P C -0.849 176.494 177.300 0.072 0.000 1.182 190 P CA 0.571 63.702 63.100 0.051 0.000 0.761 190 P CB 0.116 31.832 31.700 0.027 0.000 0.795 191 H N 3.631 122.706 119.070 0.008 0.000 2.488 191 H HA 0.196 4.751 4.556 -0.001 0.000 0.322 191 H C 1.262 176.598 175.328 0.012 0.000 1.078 191 H CA -0.494 55.560 56.048 0.010 0.000 1.260 191 H CB 0.897 30.663 29.762 0.006 0.000 1.425 191 H HN 0.373 nan 8.280 nan 0.000 0.471 192 R N 3.177 123.426 120.500 -0.419 0.000 2.170 192 R HA -0.106 4.233 4.340 -0.002 0.000 0.242 192 R C 0.856 177.110 176.300 -0.076 0.000 1.145 192 R CA 1.427 57.401 56.100 -0.210 0.000 0.984 192 R CB 0.255 30.422 30.300 -0.222 0.000 0.869 192 R HN 0.539 nan 8.270 nan 0.000 0.455 193 K N -1.209 119.208 120.400 0.029 0.000 2.372 193 K HA 0.117 4.436 4.320 -0.002 0.000 0.200 193 K C 0.575 177.290 176.600 0.192 0.000 1.022 193 K CA 0.606 56.993 56.287 0.168 0.000 1.125 193 K CB 1.143 33.789 32.500 0.244 0.000 0.855 193 K HN 0.418 nan 8.250 nan 0.000 0.524 194 G N 2.559 111.484 108.800 0.208 0.000 2.155 194 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.257 194 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.257 194 G C -0.264 174.683 174.900 0.077 0.000 0.983 194 G CA 0.334 45.504 45.100 0.116 0.000 0.676 194 G HN 0.403 nan 8.290 nan 0.000 0.528 195 D N 0.382 120.820 120.400 0.064 0.000 2.339 195 D HA 0.314 4.953 4.640 -0.002 0.000 0.241 195 D C 1.465 177.683 176.300 -0.137 0.000 1.183 195 D CA -0.338 53.584 54.000 -0.130 0.000 0.859 195 D CB 0.461 41.055 40.800 -0.344 0.000 1.067 195 D HN 0.326 nan 8.370 nan 0.000 0.484 196 K N 2.509 122.870 120.400 -0.065 0.000 2.442 196 K HA -0.038 4.280 4.320 -0.002 0.000 0.198 196 K C 1.627 178.194 176.600 -0.056 0.000 1.042 196 K CA 0.633 56.898 56.287 -0.038 0.000 0.958 196 K CB 0.634 33.123 32.500 -0.020 0.000 0.766 196 K HN 0.302 nan 8.250 nan 0.000 0.474 197 R N -0.022 120.422 120.500 -0.092 0.000 2.103 197 R HA 0.129 4.468 4.340 -0.002 0.000 0.212 197 R C 1.972 178.207 176.300 -0.108 0.000 1.107 197 R CA 0.314 56.365 56.100 -0.081 0.000 1.025 197 R CB 0.127 30.387 30.300 -0.066 0.000 0.929 197 R HN -0.012 nan 8.270 nan 0.000 0.456 198 R N 0.617 120.993 120.500 -0.207 0.000 2.303 198 R HA -0.043 4.296 4.340 -0.002 0.000 0.225 198 R C 1.898 178.124 176.300 -0.124 0.000 1.114 198 R CA 0.951 56.902 56.100 -0.248 0.000 1.007 198 R CB -0.165 29.834 30.300 -0.501 0.000 0.861 198 R HN 0.188 nan 8.270 nan 0.000 0.471 199 A N 1.177 123.945 122.820 -0.087 0.000 2.067 199 A HA -0.060 4.258 4.320 -0.002 0.000 0.219 199 A C 0.742 178.345 177.584 0.033 0.000 1.158 199 A CA 0.733 52.805 52.037 0.059 0.000 0.661 199 A CB 0.018 19.051 19.000 0.056 0.000 0.801 199 A HN 0.028 nan 8.150 nan 0.000 0.452 200 R N -0.319 120.178 120.500 -0.006 0.000 2.459 200 R HA 0.479 4.818 4.340 -0.002 0.000 0.281 200 R C 0.248 176.529 176.300 -0.030 0.000 1.050 200 R CA 0.096 56.186 56.100 -0.017 0.000 1.055 200 R CB -0.062 30.221 30.300 -0.027 0.000 1.045 200 R HN 0.214 nan 8.270 nan 0.000 0.495 201 A N 2.123 124.918 122.820 -0.042 0.000 2.519 201 A HA 0.071 4.389 4.320 -0.002 0.000 0.275 201 A C 1.527 179.035 177.584 -0.126 0.000 1.082 201 A CA 0.835 52.827 52.037 -0.075 0.000 0.841 201 A CB -0.431 18.528 19.000 -0.068 0.000 0.984 201 A HN 0.853 nan 8.150 nan 0.000 0.531 202 A N 3.248 125.961 122.820 -0.178 0.000 1.917 202 A HA 0.076 4.394 4.320 -0.002 0.000 0.219 202 A C 2.135 179.432 177.584 -0.478 0.000 1.182 202 A CA 2.085 53.950 52.037 -0.287 0.000 0.633 202 A CB -0.440 18.366 19.000 -0.323 0.000 0.819 202 A HN 1.827 nan 8.150 nan 0.000 0.448 203 A N -1.279 121.213 122.820 -0.545 0.000 2.307 203 A HA 0.264 4.582 4.320 -0.002 0.000 0.218 203 A C 1.051 178.521 177.584 -0.191 0.000 1.228 203 A CA 0.443 52.191 52.037 -0.481 0.000 0.857 203 A CB 0.043 18.774 19.000 -0.448 0.000 0.897 203 A HN 0.353 nan 8.150 nan 0.000 0.495 204 E N -0.189 119.924 120.200 -0.145 0.000 2.660 204 E HA 0.170 4.519 4.350 -0.002 0.000 0.216 204 E C -0.999 175.569 176.600 -0.054 0.000 0.986 204 E CA -0.000 56.354 56.400 -0.077 0.000 1.037 204 E CB 0.093 29.754 29.700 -0.065 0.000 1.041 204 E HN 0.670 nan 8.360 nan 0.000 0.480 205 N N 0.141 118.807 118.700 -0.056 0.000 2.331 205 N HA 0.383 5.122 4.740 -0.002 0.000 0.280 205 N C -0.948 174.553 175.510 -0.016 0.000 1.155 205 N CA -0.562 52.468 53.050 -0.034 0.000 0.822 205 N CB 2.276 40.740 38.487 -0.038 0.000 1.619 205 N HN -0.135 nan 8.380 nan 0.000 0.476 206 I N 2.248 122.814 120.570 -0.007 0.000 2.396 206 I HA 0.289 4.457 4.170 -0.002 0.000 0.289 206 I C -0.452 175.663 176.117 -0.004 0.000 1.056 206 I CA 0.050 61.352 61.300 0.002 0.000 1.365 206 I CB 0.237 38.238 38.000 0.002 0.000 1.407 206 I HN 0.332 nan 8.210 nan 0.000 0.509 207 I N 8.737 129.306 120.570 -0.000 0.000 2.448 207 I HA 0.311 4.479 4.170 -0.002 0.000 0.281 207 I C -2.397 173.716 176.117 -0.007 0.000 1.027 207 I CA -2.077 59.217 61.300 -0.009 0.000 1.111 207 I CB 1.685 39.678 38.000 -0.013 0.000 1.236 207 I HN 0.232 nan 8.210 nan 0.000 0.452 208 P HA 0.141 nan 4.420 nan 0.000 0.268 208 P C -0.838 176.451 177.300 -0.018 0.000 1.205 208 P CA -0.009 63.084 63.100 -0.011 0.000 0.771 208 P CB 0.607 32.300 31.700 -0.013 0.000 0.858 209 N N -0.377 118.315 118.700 -0.013 0.000 2.823 209 N HA 0.224 4.963 4.740 -0.002 0.000 0.251 209 N C -1.064 174.439 175.510 -0.013 0.000 1.392 209 N CA -0.462 52.576 53.050 -0.021 0.000 0.864 209 N CB 1.694 40.166 38.487 -0.025 0.000 1.481 209 N HN 0.385 nan 8.380 nan 0.000 0.508 210 S N -0.107 115.583 115.700 -0.017 0.000 2.601 210 S HA 0.545 5.014 4.470 -0.002 0.000 0.271 210 S C -0.020 174.577 174.600 -0.005 0.000 1.305 210 S CA -0.132 58.061 58.200 -0.011 0.000 1.022 210 S CB 1.749 64.941 63.200 -0.014 0.000 0.940 210 S HN 0.546 nan 8.310 nan 0.000 0.525 211 T N -0.351 114.201 114.554 -0.002 0.000 2.889 211 T HA 0.599 4.947 4.350 -0.002 0.000 0.315 211 T C 0.495 175.193 174.700 -0.003 0.000 1.291 211 T CA -0.135 61.965 62.100 -0.000 0.000 1.028 211 T CB 1.074 69.948 68.868 0.009 0.000 1.235 211 T HN 0.936 nan 8.240 nan 0.000 0.491 212 G N 0.760 109.558 108.800 -0.004 0.000 3.159 212 G HA2 0.451 4.410 3.960 -0.002 0.000 0.232 212 G HA3 0.451 4.410 3.960 -0.002 0.000 0.232 212 G C 1.474 176.370 174.900 -0.006 0.000 1.116 212 G CA 0.683 45.781 45.100 -0.004 0.000 0.767 212 G HN 1.012 nan 8.290 nan 0.000 0.547 213 A N 1.224 124.039 122.820 -0.009 0.000 1.917 213 A HA 0.139 4.457 4.320 -0.002 0.000 0.219 213 A C 2.680 180.252 177.584 -0.020 0.000 1.182 213 A CA 2.466 54.493 52.037 -0.018 0.000 0.633 213 A CB -0.537 18.445 19.000 -0.030 0.000 0.819 213 A HN 0.688 nan 8.150 nan 0.000 0.448 214 A N -0.745 122.064 122.820 -0.017 0.000 1.861 214 A HA 0.020 4.339 4.320 -0.002 0.000 0.212 214 A C 2.050 179.627 177.584 -0.012 0.000 1.199 214 A CA 1.879 53.906 52.037 -0.017 0.000 0.613 214 A CB -0.428 18.563 19.000 -0.015 0.000 0.846 214 A HN 0.430 nan 8.150 nan 0.000 0.446 215 K N 0.112 120.507 120.400 -0.009 0.000 2.113 215 K HA -0.080 4.238 4.320 -0.002 0.000 0.208 215 K C 1.345 177.942 176.600 -0.005 0.000 1.047 215 K CA 1.641 57.924 56.287 -0.006 0.000 0.928 215 K CB -0.293 32.204 32.500 -0.004 0.000 0.716 215 K HN 0.385 nan 8.250 nan 0.000 0.446 216 A N -0.369 122.448 122.820 -0.004 0.000 2.460 216 A HA 0.199 4.518 4.320 -0.002 0.000 0.258 216 A C 1.383 178.965 177.584 -0.003 0.000 1.300 216 A CA -0.247 51.789 52.037 -0.001 0.000 0.913 216 A CB -0.313 18.689 19.000 0.004 0.000 1.031 216 A HN 0.321 nan 8.150 nan 0.000 0.512 217 I N 0.464 121.029 120.570 -0.009 0.000 2.423 217 I HA -0.168 4.001 4.170 -0.002 0.000 0.254 217 I C 2.190 178.299 176.117 -0.013 0.000 1.151 217 I CA 1.555 62.846 61.300 -0.015 0.000 1.421 217 I CB -0.333 37.653 38.000 -0.023 0.000 1.079 217 I HN 0.292 nan 8.210 nan 0.000 0.431 218 G N -0.161 108.633 108.800 -0.010 0.000 2.470 218 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.220 218 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.220 218 G C 1.739 176.636 174.900 -0.006 0.000 1.121 218 G CA 0.600 45.694 45.100 -0.009 0.000 0.766 218 G HN 0.399 nan 8.290 nan 0.000 0.553 219 K N -0.357 120.043 120.400 -0.001 0.000 2.280 219 K HA 0.031 4.349 4.320 -0.002 0.000 0.202 219 K C 2.127 178.728 176.600 0.002 0.000 1.047 219 K CA 0.853 57.143 56.287 0.005 0.000 0.942 219 K CB 0.114 32.623 32.500 0.014 0.000 0.739 219 K HN 0.321 nan 8.250 nan 0.000 0.457 220 V N 0.353 120.263 119.914 -0.006 0.000 3.048 220 V HA 0.107 4.226 4.120 -0.002 0.000 0.241 220 V C 0.788 176.863 176.094 -0.031 0.000 1.129 220 V CA 0.444 62.735 62.300 -0.014 0.000 1.128 220 V CB 0.352 32.167 31.823 -0.013 0.000 0.849 220 V HN 0.118 nan 8.190 nan 0.000 0.475 221 I N 2.399 122.951 120.570 -0.030 0.000 2.595 221 I HA 0.266 4.434 4.170 -0.002 0.000 0.275 221 I C -1.720 174.381 176.117 -0.027 0.000 1.092 221 I CA -1.587 59.691 61.300 -0.036 0.000 1.145 221 I CB 1.946 39.920 38.000 -0.044 0.000 1.276 221 I HN 0.092 nan 8.210 nan 0.000 0.497 222 P HA -0.224 nan 4.420 nan 0.000 0.216 222 P C 1.134 178.423 177.300 -0.017 0.000 1.150 222 P CA 1.475 64.564 63.100 -0.018 0.000 0.837 222 P CB 0.093 31.783 31.700 -0.017 0.000 0.786 223 E N 1.033 121.220 120.200 -0.021 0.000 2.515 223 E HA -0.119 4.229 4.350 -0.002 0.000 0.201 223 E C 1.514 178.106 176.600 -0.014 0.000 1.071 223 E CA 0.727 57.117 56.400 -0.018 0.000 0.880 223 E CB -0.834 28.854 29.700 -0.021 0.000 0.828 223 E HN 0.466 nan 8.360 nan 0.000 0.540 224 I N -1.754 118.807 120.570 -0.015 0.000 3.966 224 I HA 0.330 4.499 4.170 -0.002 0.000 0.324 224 I C -0.211 175.899 176.117 -0.011 0.000 1.517 224 I CA -0.858 60.435 61.300 -0.012 0.000 1.117 224 I CB 0.271 38.263 38.000 -0.014 0.000 1.190 224 I HN -0.311 nan 8.210 nan 0.000 0.466 225 D N 2.178 122.572 120.400 -0.010 0.000 2.487 225 D HA 0.334 4.973 4.640 -0.002 0.000 0.243 225 D C 1.538 177.835 176.300 -0.006 0.000 1.154 225 D CA 2.057 56.052 54.000 -0.008 0.000 0.876 225 D CB 0.773 41.569 40.800 -0.007 0.000 1.161 225 D HN 0.579 nan 8.370 nan 0.000 0.478 226 G N 3.825 112.622 108.800 -0.006 0.000 2.199 226 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.254 226 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.254 226 G C 1.128 176.025 174.900 -0.005 0.000 0.982 226 G CA 0.550 45.647 45.100 -0.005 0.000 0.632 226 G HN 0.581 nan 8.290 nan 0.000 0.529 227 K N -0.396 120.001 120.400 -0.006 0.000 2.400 227 K HA 0.405 4.724 4.320 -0.002 0.000 0.194 227 K C 0.858 177.454 176.600 -0.006 0.000 1.033 227 K CA 0.322 56.606 56.287 -0.005 0.000 1.021 227 K CB 0.255 32.753 32.500 -0.004 0.000 0.808 227 K HN 0.395 nan 8.250 nan 0.000 0.505 228 L N 0.375 121.593 121.223 -0.008 0.000 2.341 228 L HA 0.433 4.772 4.340 -0.002 0.000 0.267 228 L C -0.716 176.149 176.870 -0.009 0.000 1.009 228 L CA -0.934 53.900 54.840 -0.010 0.000 0.819 228 L CB 1.709 43.760 42.059 -0.013 0.000 1.323 228 L HN -0.091 nan 8.230 nan 0.000 0.425 229 D N -0.424 119.971 120.400 -0.009 0.000 2.677 229 D HA 0.816 5.455 4.640 -0.002 0.000 0.298 229 D C -0.709 175.586 176.300 -0.009 0.000 1.250 229 D CA 0.402 54.397 54.000 -0.008 0.000 0.888 229 D CB 2.579 43.375 40.800 -0.007 0.000 1.397 229 D HN 0.761 nan 8.370 nan 0.000 0.461 230 G N -1.669 107.127 108.800 -0.007 0.000 2.356 230 G HA2 0.554 4.513 3.960 -0.002 0.000 0.288 230 G HA3 0.554 4.513 3.960 -0.002 0.000 0.288 230 G C -0.721 174.176 174.900 -0.005 0.000 1.302 230 G CA 0.127 45.222 45.100 -0.007 0.000 0.887 230 G HN 0.843 nan 8.290 nan 0.000 0.521 231 G N -1.589 107.210 108.800 -0.002 0.000 2.911 231 G HA2 1.018 4.976 3.960 -0.002 0.000 0.299 231 G HA3 1.018 4.976 3.960 -0.002 0.000 0.299 231 G C -0.819 174.086 174.900 0.008 0.000 1.283 231 G CA 0.492 45.592 45.100 0.000 0.000 0.805 231 G HN 2.090 nan 8.290 nan 0.000 0.548 232 A N -0.813 122.012 122.820 0.009 0.000 2.454 232 A HA 0.816 5.135 4.320 -0.002 0.000 0.302 232 A C -1.208 176.382 177.584 0.012 0.000 1.079 232 A CA -0.559 51.489 52.037 0.018 0.000 0.731 232 A CB 2.023 21.040 19.000 0.027 0.000 1.299 232 A HN 0.382 nan 8.150 nan 0.000 0.413 233 Q N 1.374 121.184 119.800 0.016 0.000 2.303 233 Q HA 0.319 4.658 4.340 -0.002 0.000 0.267 233 Q C -1.117 174.897 176.000 0.024 0.000 1.011 233 Q CA -0.208 55.603 55.803 0.013 0.000 0.740 233 Q CB 2.107 30.849 28.738 0.007 0.000 1.250 233 Q HN 0.731 nan 8.270 nan 0.000 0.458 234 R N 0.965 121.483 120.500 0.030 0.000 2.254 234 R HA 0.547 4.885 4.340 -0.002 0.000 0.318 234 R C 0.311 176.651 176.300 0.065 0.000 1.031 234 R CA -0.397 55.735 56.100 0.054 0.000 0.905 234 R CB 1.015 31.352 30.300 0.062 0.000 1.050 234 R HN 0.430 nan 8.270 nan 0.000 0.456 235 V N 0.358 120.329 119.914 0.095 0.000 3.102 235 V HA 0.548 4.667 4.120 -0.002 0.000 0.312 235 V C -2.640 173.565 176.094 0.184 0.000 1.135 235 V CA -2.871 59.486 62.300 0.095 0.000 1.022 235 V CB 2.393 34.254 31.823 0.062 0.000 1.056 235 V HN 0.533 nan 8.190 nan 0.000 0.436 236 P HA 0.257 nan 4.420 nan 0.000 0.226 236 P C -0.344 177.113 177.300 0.262 0.000 1.783 236 P CA 0.209 63.449 63.100 0.234 0.000 0.980 236 P CB -0.268 31.471 31.700 0.066 0.000 1.967 237 V N -2.446 117.605 119.914 0.229 0.000 2.628 237 V HA 0.783 4.902 4.120 -0.002 0.000 0.306 237 V C 1.079 177.094 176.094 -0.131 0.000 1.045 237 V CA -0.747 61.606 62.300 0.089 0.000 0.905 237 V CB 1.676 33.517 31.823 0.030 0.000 0.997 237 V HN 0.057 nan 8.190 nan 0.000 0.436 238 A N 2.641 125.329 122.820 -0.220 0.000 2.016 238 A HA 0.364 4.683 4.320 -0.002 0.000 0.217 238 A C 1.204 178.541 177.584 -0.411 0.000 1.162 238 A CA 1.497 53.197 52.037 -0.562 0.000 0.662 238 A CB -0.145 18.692 19.000 -0.271 0.000 0.812 238 A HN 1.143 nan 8.150 nan 0.000 0.450 239 T N -2.285 112.136 114.554 -0.221 0.000 2.885 239 T HA 0.543 4.891 4.350 -0.002 0.000 0.322 239 T C -0.743 173.891 174.700 -0.111 0.000 1.387 239 T CA 0.596 62.600 62.100 -0.161 0.000 1.041 239 T CB 1.366 70.167 68.868 -0.111 0.000 1.287 239 T HN 1.876 nan 8.240 nan 0.000 0.491 240 G N 2.010 110.740 108.800 -0.117 0.000 3.233 240 G HA2 0.296 4.254 3.960 -0.002 0.000 0.686 240 G HA3 0.296 4.254 3.960 -0.002 0.000 0.686 240 G C -0.717 174.108 174.900 -0.124 0.000 1.153 240 G CA -0.177 44.869 45.100 -0.090 0.000 0.853 240 G HN 0.926 nan 8.290 nan 0.000 0.582 241 S N -0.077 115.475 115.700 -0.246 0.000 2.685 241 S HA 0.879 5.347 4.470 -0.002 0.000 0.282 241 S C -1.024 173.481 174.600 -0.158 0.000 1.159 241 S CA -0.796 57.180 58.200 -0.373 0.000 0.833 241 S CB 2.154 64.774 63.200 -0.967 0.000 1.151 241 S HN 1.708 nan 8.310 nan 0.000 0.485 242 L N 1.377 122.538 121.223 -0.104 0.000 2.470 242 L HA 0.595 4.934 4.340 -0.002 0.000 0.268 242 L C -1.058 175.826 176.870 0.022 0.000 0.964 242 L CA 0.162 54.904 54.840 -0.164 0.000 0.839 242 L CB 1.977 43.673 42.059 -0.605 0.000 1.276 242 L HN 0.669 nan 8.230 nan 0.000 0.403 243 T N 3.913 118.522 114.554 0.091 0.000 2.744 243 T HA 0.421 4.770 4.350 -0.002 0.000 0.291 243 T C -0.562 174.098 174.700 -0.067 0.000 0.957 243 T CA -0.321 61.803 62.100 0.041 0.000 1.002 243 T CB 0.640 69.516 68.868 0.014 0.000 0.919 243 T HN 0.530 nan 8.240 nan 0.000 0.468 244 E N 2.348 122.510 120.200 -0.064 0.000 2.151 244 E HA 0.503 4.852 4.350 -0.002 0.000 0.275 244 E C -1.155 175.424 176.600 -0.036 0.000 0.936 244 E CA -0.838 55.519 56.400 -0.073 0.000 0.777 244 E CB 1.926 31.576 29.700 -0.082 0.000 1.108 244 E HN 0.241 nan 8.360 nan 0.000 0.401 245 L N 2.437 123.647 121.223 -0.021 0.000 2.409 245 L HA 0.382 4.720 4.340 -0.002 0.000 0.272 245 L C -1.087 175.778 176.870 -0.008 0.000 0.980 245 L CA -0.139 54.696 54.840 -0.008 0.000 0.826 245 L CB 2.213 44.276 42.059 0.007 0.000 1.268 245 L HN 0.348 nan 8.230 nan 0.000 0.407 246 T N 4.969 119.514 114.554 -0.014 0.000 2.772 246 T HA 0.677 5.026 4.350 -0.002 0.000 0.288 246 T C -0.537 174.153 174.700 -0.016 0.000 0.994 246 T CA -0.389 61.701 62.100 -0.017 0.000 0.951 246 T CB 1.131 69.988 68.868 -0.018 0.000 0.933 246 T HN 0.548 nan 8.240 nan 0.000 0.447 247 V N 1.151 121.053 119.914 -0.020 0.000 3.001 247 V HA 0.916 5.035 4.120 -0.002 0.000 0.314 247 V C -0.653 175.428 176.094 -0.022 0.000 1.099 247 V CA -0.950 61.338 62.300 -0.019 0.000 0.989 247 V CB 1.946 33.757 31.823 -0.021 0.000 1.040 247 V HN 0.529 nan 8.190 nan 0.000 0.434 248 V N 3.410 123.316 119.914 -0.013 0.000 2.513 248 V HA 0.603 4.722 4.120 -0.002 0.000 0.299 248 V C -0.129 175.966 176.094 0.001 0.000 1.035 248 V CA -0.418 61.877 62.300 -0.008 0.000 0.889 248 V CB 1.398 33.219 31.823 -0.003 0.000 0.988 248 V HN 0.820 nan 8.190 nan 0.000 0.440 249 L N 2.600 123.827 121.223 0.006 0.000 2.323 249 L HA 0.554 4.893 4.340 -0.002 0.000 0.265 249 L C 1.092 177.990 176.870 0.047 0.000 1.012 249 L CA -0.598 54.263 54.840 0.035 0.000 0.820 249 L CB 2.289 44.370 42.059 0.036 0.000 1.334 249 L HN 0.601 nan 8.230 nan 0.000 0.427 250 E N 0.314 120.553 120.200 0.065 0.000 2.076 250 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 250 E C 0.022 176.661 176.600 0.066 0.000 0.979 250 E CA 0.657 57.089 56.400 0.053 0.000 0.807 250 E CB 0.236 29.962 29.700 0.043 0.000 0.761 250 E HN 0.378 nan 8.360 nan 0.000 0.454 251 K N 1.779 122.245 120.400 0.110 0.000 2.436 251 K HA 0.039 4.358 4.320 -0.002 0.000 0.275 251 K C 0.218 176.879 176.600 0.100 0.000 0.999 251 K CA 0.317 56.680 56.287 0.127 0.000 0.980 251 K CB 0.554 33.200 32.500 0.243 0.000 0.919 251 K HN -0.005 nan 8.250 nan 0.000 0.484 252 Q N 1.165 121.010 119.800 0.076 0.000 2.297 252 Q HA 0.129 4.467 4.340 -0.002 0.000 0.268 252 Q C -0.548 175.485 176.000 0.055 0.000 1.045 252 Q CA -0.422 55.412 55.803 0.052 0.000 0.861 252 Q CB 1.278 30.037 28.738 0.035 0.000 1.344 252 Q HN 0.632 nan 8.270 nan 0.000 0.452 253 D N -0.035 120.388 120.400 0.038 0.000 2.708 253 D HA -0.137 4.501 4.640 -0.002 0.000 0.236 253 D C -0.436 175.893 176.300 0.049 0.000 1.146 253 D CA 0.445 54.466 54.000 0.036 0.000 0.662 253 D CB -1.403 39.417 40.800 0.034 0.000 1.059 253 D HN 0.166 nan 8.370 nan 0.000 0.428 254 V N 0.626 120.566 119.914 0.042 0.000 2.686 254 V HA 0.316 4.435 4.120 -0.002 0.000 0.295 254 V C 1.369 177.469 176.094 0.010 0.000 1.055 254 V CA 0.303 62.627 62.300 0.039 0.000 1.050 254 V CB 1.574 33.364 31.823 -0.056 0.000 0.984 254 V HN 0.385 nan 8.190 nan 0.000 0.482 255 T N 0.727 115.300 114.554 0.031 0.000 2.950 255 T HA 0.486 4.834 4.350 -0.002 0.000 0.288 255 T C 0.943 175.651 174.700 0.014 0.000 1.035 255 T CA -0.588 61.526 62.100 0.024 0.000 1.028 255 T CB 1.682 70.577 68.868 0.045 0.000 1.109 255 T HN 0.126 nan 8.240 nan 0.000 0.514 256 V N 1.505 121.433 119.914 0.023 0.000 2.282 256 V HA -0.171 3.947 4.120 -0.002 0.000 0.249 256 V C 2.694 178.837 176.094 0.081 0.000 1.057 256 V CA 2.288 64.615 62.300 0.045 0.000 1.032 256 V CB -1.081 30.770 31.823 0.046 0.000 0.645 256 V HN 0.914 nan 8.190 nan 0.000 0.447 257 E N -0.027 120.220 120.200 0.078 0.000 2.058 257 E HA -0.261 4.087 4.350 -0.002 0.000 0.194 257 E C 2.255 178.920 176.600 0.109 0.000 0.997 257 E CA 1.552 58.007 56.400 0.092 0.000 0.801 257 E CB -0.398 29.344 29.700 0.071 0.000 0.746 257 E HN 0.667 nan 8.360 nan 0.000 0.450 258 Q N -0.113 119.761 119.800 0.122 0.000 2.096 258 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 258 Q C 2.249 178.413 176.000 0.273 0.000 0.982 258 Q CA 1.466 57.391 55.803 0.202 0.000 0.850 258 Q CB -0.084 28.822 28.738 0.280 0.000 0.901 258 Q HN 0.152 nan 8.270 nan 0.000 0.422 259 V N 1.458 121.452 119.914 0.132 0.000 2.307 259 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 259 V C 1.721 177.877 176.094 0.102 0.000 1.045 259 V CA 1.710 64.032 62.300 0.036 0.000 1.024 259 V CB -0.543 31.207 31.823 -0.121 0.000 0.651 259 V HN 0.393 nan 8.190 nan 0.000 0.449 260 N N 0.066 118.876 118.700 0.184 0.000 2.120 260 N HA -0.197 4.542 4.740 -0.002 0.000 0.188 260 N C 1.895 177.486 175.510 0.135 0.000 1.024 260 N CA 1.586 54.818 53.050 0.303 0.000 0.852 260 N CB -0.264 38.448 38.487 0.376 0.000 1.003 260 N HN 0.631 nan 8.380 nan 0.000 0.424 261 E N 0.422 120.664 120.200 0.070 0.000 2.072 261 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 261 E C 1.796 178.358 176.600 -0.063 0.000 0.985 261 E CA 0.923 57.306 56.400 -0.029 0.000 0.801 261 E CB -0.002 29.706 29.700 0.013 0.000 0.750 261 E HN 0.332 nan 8.360 nan 0.000 0.452 262 A N 0.867 123.699 122.820 0.020 0.000 1.933 262 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 262 A C 2.144 179.706 177.584 -0.037 0.000 1.175 262 A CA 1.415 53.462 52.037 0.017 0.000 0.628 262 A CB -0.354 18.739 19.000 0.156 0.000 0.814 262 A HN 0.249 nan 8.150 nan 0.000 0.444 263 M N -0.358 119.174 119.600 -0.114 0.000 2.086 263 M HA -0.120 4.358 4.480 -0.002 0.000 0.261 263 M C 2.148 178.309 176.300 -0.232 0.000 1.067 263 M CA 1.890 57.071 55.300 -0.198 0.000 1.116 263 M CB -1.180 30.966 32.600 -0.757 0.000 1.348 263 M HN 0.526 nan 8.290 nan 0.000 0.407 264 K N 0.766 120.903 120.400 -0.438 0.000 2.063 264 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 264 K C 1.533 177.935 176.600 -0.330 0.000 1.048 264 K CA 1.760 57.609 56.287 -0.730 0.000 0.928 264 K CB -0.210 31.629 32.500 -1.102 0.000 0.713 264 K HN 0.460 nan 8.250 nan 0.000 0.442 265 N N -0.421 118.154 118.700 -0.208 0.000 2.443 265 N HA -0.127 4.611 4.740 -0.002 0.000 0.184 265 N C 1.121 176.605 175.510 -0.043 0.000 1.037 265 N CA 0.600 53.586 53.050 -0.108 0.000 0.896 265 N CB 0.032 38.470 38.487 -0.081 0.000 0.959 265 N HN 0.225 nan 8.380 nan 0.000 0.442 266 A N 0.682 123.502 122.820 0.000 0.000 2.348 266 A HA 0.120 4.438 4.320 -0.002 0.000 0.224 266 A C 0.814 178.510 177.584 0.186 0.000 1.227 266 A CA -0.412 51.693 52.037 0.114 0.000 0.885 266 A CB 0.040 19.162 19.000 0.203 0.000 0.933 266 A HN 0.241 nan 8.150 nan 0.000 0.506 267 S N 1.415 117.135 115.700 0.034 0.000 2.572 267 S HA 0.402 4.871 4.470 -0.002 0.000 0.279 267 S C 0.015 174.677 174.600 0.104 0.000 1.341 267 S CA 0.147 58.350 58.200 0.006 0.000 1.043 267 S CB 0.358 63.484 63.200 -0.122 0.000 0.887 267 S HN 0.781 nan 8.310 nan 0.000 0.516 268 N N 0.102 118.907 118.700 0.174 0.000 3.517 268 N HA 0.115 4.854 4.740 -0.002 0.000 0.329 268 N C 0.323 176.015 175.510 0.304 0.000 1.569 268 N CA -0.582 52.590 53.050 0.204 0.000 0.852 268 N CB 0.225 38.823 38.487 0.185 0.000 1.955 268 N HN 0.611 nan 8.380 nan 0.000 0.555 269 E N 0.563 120.925 120.200 0.269 0.000 2.268 269 E HA -0.034 4.314 4.350 -0.002 0.000 0.195 269 E C 0.752 177.559 176.600 0.345 0.000 0.995 269 E CA 1.436 57.995 56.400 0.264 0.000 0.836 269 E CB -0.170 29.613 29.700 0.139 0.000 0.763 269 E HN 0.485 nan 8.360 nan 0.000 0.491 270 S N -0.210 115.710 115.700 0.367 0.000 2.456 270 S HA 0.105 4.574 4.470 -0.002 0.000 0.224 270 S C 0.098 174.987 174.600 0.482 0.000 1.035 270 S CA -0.181 58.249 58.200 0.383 0.000 0.940 270 S CB -0.003 63.393 63.200 0.327 0.000 0.799 270 S HN 0.271 nan 8.310 nan 0.000 0.508 271 F N 3.021 123.103 119.950 0.220 0.000 2.366 271 F HA 0.667 5.192 4.527 -0.004 0.000 0.366 271 F C 0.409 176.162 175.800 -0.078 0.000 1.096 271 F CA -1.882 56.176 58.000 0.096 0.000 1.060 271 F CB 0.217 39.261 39.000 0.074 0.000 1.282 271 F HN 0.027 nan 8.300 nan 0.000 0.450 272 G N 4.092 112.571 108.800 -0.536 0.000 2.537 272 G HA2 0.316 4.274 3.960 -0.002 0.000 0.273 272 G HA3 0.316 4.274 3.960 -0.002 0.000 0.273 272 G C -2.216 172.314 174.900 -0.618 0.000 1.189 272 G CA -0.304 44.092 45.100 -1.172 0.000 0.881 272 G HN 0.629 nan 8.290 nan 0.000 0.535 273 Y N -0.286 119.710 120.300 -0.506 0.000 2.421 273 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 273 Y C -0.377 175.457 175.900 -0.111 0.000 0.996 273 Y CA -0.715 57.242 58.100 -0.238 0.000 1.046 273 Y CB 2.534 40.873 38.460 -0.201 0.000 1.226 273 Y HN 0.730 nan 8.280 nan 0.000 0.445 274 T N 4.504 118.691 114.554 -0.612 0.000 2.956 274 T HA 0.337 4.686 4.350 -0.002 0.000 0.312 274 T C -0.539 173.868 174.700 -0.489 0.000 1.151 274 T CA -0.482 61.383 62.100 -0.392 0.000 1.024 274 T CB 1.438 70.198 68.868 -0.179 0.000 1.140 274 T HN 0.851 nan 8.240 nan 0.000 0.473 275 E N 1.721 121.772 120.200 -0.249 0.000 2.548 275 E HA 0.176 4.524 4.350 -0.002 0.000 0.206 275 E C -0.799 175.755 176.600 -0.076 0.000 1.005 275 E CA -0.329 55.983 56.400 -0.148 0.000 0.951 275 E CB 0.560 30.240 29.700 -0.034 0.000 1.035 275 E HN 0.500 nan 8.360 nan 0.000 0.470 276 D N 1.752 122.105 120.400 -0.079 0.000 2.302 276 D HA 0.053 4.692 4.640 -0.002 0.000 0.248 276 D C -0.066 176.202 176.300 -0.052 0.000 1.094 276 D CA 0.005 53.972 54.000 -0.056 0.000 0.897 276 D CB 0.880 41.644 40.800 -0.060 0.000 1.200 276 D HN -0.037 nan 8.370 nan 0.000 0.429 277 E N 1.908 122.086 120.200 -0.037 0.000 2.222 277 E HA 0.114 4.462 4.350 -0.002 0.000 0.312 277 E C 0.339 176.909 176.600 -0.049 0.000 1.263 277 E CA -0.137 56.251 56.400 -0.019 0.000 1.356 277 E CB -0.299 29.395 29.700 -0.008 0.000 1.180 277 E HN 0.442 nan 8.360 nan 0.000 0.494 278 I N -1.480 119.029 120.570 -0.101 0.000 3.156 278 I HA 0.455 4.624 4.170 -0.002 0.000 0.306 278 I C 0.411 176.349 176.117 -0.298 0.000 1.048 278 I CA -0.959 60.194 61.300 -0.246 0.000 1.207 278 I CB 0.801 38.549 38.000 -0.420 0.000 1.456 278 I HN -0.054 nan 8.210 nan 0.000 0.616 279 V N -0.690 118.963 119.914 -0.434 0.000 3.158 279 V HA 0.441 4.559 4.120 -0.002 0.000 0.311 279 V C 1.065 176.770 176.094 -0.648 0.000 1.181 279 V CA 0.022 62.085 62.300 -0.394 0.000 1.054 279 V CB 0.974 32.723 31.823 -0.123 0.000 1.085 279 V HN 1.004 nan 8.190 nan 0.000 0.446 280 S N 0.633 116.124 115.700 -0.348 0.000 2.383 280 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 280 S C 1.910 176.391 174.600 -0.199 0.000 1.030 280 S CA 1.962 60.028 58.200 -0.223 0.000 1.002 280 S CB -1.150 62.116 63.200 0.109 0.000 0.829 280 S HN 1.838 nan 8.310 nan 0.000 0.467 281 S N 2.044 117.654 115.700 -0.150 0.000 2.442 281 S HA -0.127 4.342 4.470 -0.002 0.000 0.236 281 S C 1.220 175.737 174.600 -0.138 0.000 1.007 281 S CA 1.122 59.255 58.200 -0.113 0.000 0.965 281 S CB -0.663 62.490 63.200 -0.079 0.000 0.773 281 S HN 0.530 nan 8.310 nan 0.000 0.504 282 D N 1.600 121.872 120.400 -0.214 0.000 2.348 282 D HA -0.001 4.638 4.640 -0.002 0.000 0.216 282 D C 1.880 178.065 176.300 -0.191 0.000 0.970 282 D CA 1.100 54.975 54.000 -0.209 0.000 0.889 282 D CB 0.072 40.707 40.800 -0.276 0.000 0.912 282 D HN 0.620 nan 8.370 nan 0.000 0.524 283 V N -2.126 117.667 119.914 -0.202 0.000 3.660 283 V HA 0.140 4.259 4.120 -0.002 0.000 0.276 283 V C 0.784 176.860 176.094 -0.030 0.000 1.317 283 V CA -0.304 61.939 62.300 -0.096 0.000 1.097 283 V CB -0.114 31.674 31.823 -0.059 0.000 0.863 283 V HN -0.226 nan 8.190 nan 0.000 0.438 284 V N 3.246 123.128 119.914 -0.053 0.000 2.475 284 V HA 0.485 4.604 4.120 -0.002 0.000 0.292 284 V C 1.724 177.809 176.094 -0.016 0.000 1.003 284 V CA 1.433 63.715 62.300 -0.031 0.000 1.120 284 V CB -0.503 31.295 31.823 -0.042 0.000 0.937 284 V HN 0.977 nan 8.190 nan 0.000 0.476 285 G N 4.025 112.826 108.800 0.002 0.000 2.176 285 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.253 285 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.253 285 G C 0.171 175.072 174.900 0.003 0.000 0.979 285 G CA 0.258 45.360 45.100 0.004 0.000 0.641 285 G HN 0.923 nan 8.290 nan 0.000 0.530 286 M N 0.095 119.707 119.600 0.020 0.000 2.226 286 M HA 0.630 5.109 4.480 -0.002 0.000 0.324 286 M C 1.326 177.635 176.300 0.015 0.000 1.112 286 M CA 0.944 56.252 55.300 0.015 0.000 1.176 286 M CB 0.810 33.461 32.600 0.085 0.000 1.430 286 M HN 0.423 nan 8.290 nan 0.000 0.462 287 T N -2.354 112.154 114.554 -0.076 0.000 3.044 287 T HA 0.289 4.637 4.350 -0.002 0.000 0.260 287 T C -0.087 174.600 174.700 -0.021 0.000 1.019 287 T CA -0.370 61.690 62.100 -0.067 0.000 0.921 287 T CB -0.579 68.213 68.868 -0.127 0.000 1.053 287 T HN 0.649 nan 8.240 nan 0.000 0.533 288 Y N 1.398 121.760 120.300 0.104 0.000 2.425 288 Y HA 0.436 4.985 4.550 -0.002 0.000 0.331 288 Y C 1.988 177.997 175.900 0.181 0.000 1.157 288 Y CA -0.434 57.756 58.100 0.150 0.000 1.372 288 Y CB 0.774 39.337 38.460 0.172 0.000 1.253 288 Y HN 0.195 nan 8.280 nan 0.000 0.536 289 G N 1.191 110.206 108.800 0.358 0.000 2.443 289 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.219 289 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.219 289 G C 0.211 175.298 174.900 0.312 0.000 1.131 289 G CA 0.827 46.096 45.100 0.282 0.000 0.775 289 G HN 0.459 nan 8.290 nan 0.000 0.547 290 S N -1.261 114.672 115.700 0.390 0.000 2.562 290 S HA 0.480 4.949 4.470 -0.002 0.000 0.274 290 S C -1.929 172.925 174.600 0.422 0.000 1.160 290 S CA -0.712 57.731 58.200 0.406 0.000 0.933 290 S CB 1.441 64.861 63.200 0.367 0.000 1.100 290 S HN 0.293 nan 8.310 nan 0.000 0.468 291 L N 5.876 127.316 121.223 0.362 0.000 2.337 291 L HA 0.632 4.970 4.340 -0.002 0.000 0.269 291 L C -0.930 176.073 176.870 0.221 0.000 1.018 291 L CA -0.476 54.476 54.840 0.186 0.000 0.876 291 L CB 0.447 42.627 42.059 0.202 0.000 1.236 291 L HN 0.701 nan 8.230 nan 0.000 0.436 292 F N 4.059 123.988 119.950 -0.035 0.000 2.538 292 F HA 0.247 4.775 4.527 0.001 0.000 0.371 292 F C 0.348 176.079 175.800 -0.114 0.000 1.087 292 F CA 0.243 58.233 58.000 -0.017 0.000 1.250 292 F CB 0.440 39.391 39.000 -0.082 0.000 1.110 292 F HN 0.558 nan 8.300 nan 0.000 0.570 293 D N 5.305 125.199 120.400 -0.843 0.000 2.460 293 D HA 0.334 4.972 4.640 -0.002 0.000 0.232 293 D C 0.565 176.405 176.300 -0.767 0.000 1.079 293 D CA -0.092 53.583 54.000 -0.543 0.000 0.864 293 D CB 1.428 42.144 40.800 -0.141 0.000 1.048 293 D HN 0.668 nan 8.370 nan 0.000 0.523 294 A N 2.624 125.104 122.820 -0.567 0.000 2.121 294 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 294 A C 1.955 179.455 177.584 -0.139 0.000 1.154 294 A CA 1.732 53.629 52.037 -0.233 0.000 0.679 294 A CB -0.588 18.390 19.000 -0.036 0.000 0.795 294 A HN 0.611 nan 8.150 nan 0.000 0.458 295 T N -2.799 111.663 114.554 -0.154 0.000 3.035 295 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 295 T C 1.465 176.116 174.700 -0.081 0.000 1.109 295 T CA 1.411 63.465 62.100 -0.077 0.000 1.119 295 T CB -0.242 68.600 68.868 -0.044 0.000 0.900 295 T HN 0.629 nan 8.240 nan 0.000 0.503 296 Q N 0.675 120.387 119.800 -0.148 0.000 2.319 296 Q HA 0.158 4.497 4.340 -0.002 0.000 0.209 296 Q C 0.043 175.976 176.000 -0.112 0.000 0.884 296 Q CA -0.062 55.658 55.803 -0.137 0.000 0.938 296 Q CB 0.469 29.090 28.738 -0.194 0.000 1.098 296 Q HN 0.414 nan 8.270 nan 0.000 0.517 297 T N 2.298 116.797 114.554 -0.091 0.000 2.902 297 T HA 0.180 4.528 4.350 -0.002 0.000 0.301 297 T C -0.052 174.647 174.700 -0.001 0.000 1.012 297 T CA 0.509 62.608 62.100 -0.001 0.000 1.151 297 T CB 0.375 69.307 68.868 0.107 0.000 0.946 297 T HN 0.126 nan 8.240 nan 0.000 0.542 298 R N 1.557 122.054 120.500 -0.004 0.000 2.673 298 R HA 0.624 4.962 4.340 -0.002 0.000 0.281 298 R C -1.580 174.711 176.300 -0.015 0.000 0.991 298 R CA -0.840 55.254 56.100 -0.010 0.000 0.896 298 R CB 2.207 32.496 30.300 -0.019 0.000 1.201 298 R HN 0.366 nan 8.270 nan 0.000 0.457 299 V N 3.445 123.351 119.914 -0.015 0.000 2.444 299 V HA 0.360 4.478 4.120 -0.002 0.000 0.294 299 V C -0.587 175.498 176.094 -0.015 0.000 1.022 299 V CA -0.761 61.526 62.300 -0.022 0.000 0.850 299 V CB 1.607 33.415 31.823 -0.026 0.000 0.992 299 V HN 0.688 nan 8.190 nan 0.000 0.426 300 M N 5.124 124.714 119.600 -0.017 0.000 2.113 300 M HA 0.567 5.045 4.480 -0.002 0.000 0.352 300 M C -0.361 175.933 176.300 -0.010 0.000 1.170 300 M CA 0.486 55.779 55.300 -0.012 0.000 1.053 300 M CB 1.187 33.780 32.600 -0.012 0.000 1.601 300 M HN 0.498 nan 8.290 nan 0.000 0.459 301 S N 4.130 119.826 115.700 -0.006 0.000 2.498 301 S HA 0.795 5.263 4.470 -0.002 0.000 0.317 301 S C -1.192 173.407 174.600 -0.001 0.000 1.090 301 S CA -0.752 57.446 58.200 -0.003 0.000 1.089 301 S CB 1.340 64.540 63.200 0.000 0.000 0.997 301 S HN 0.592 nan 8.310 nan 0.000 0.470 302 V N 3.250 123.163 119.914 -0.001 0.000 2.447 302 V HA 0.692 4.811 4.120 -0.002 0.000 0.292 302 V C 0.936 177.030 176.094 0.001 0.000 1.021 302 V CA 0.077 62.377 62.300 -0.000 0.000 0.850 302 V CB 0.609 32.431 31.823 -0.001 0.000 1.005 302 V HN 1.165 nan 8.190 nan 0.000 0.426 303 G N 4.869 113.671 108.800 0.002 0.000 2.651 303 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.315 303 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.315 303 G C 0.446 175.348 174.900 0.005 0.000 1.258 303 G CA 0.796 45.898 45.100 0.003 0.000 1.002 303 G HN 0.642 nan 8.290 nan 0.000 0.551 304 D N 1.898 122.301 120.400 0.005 0.000 2.340 304 D HA 0.105 4.744 4.640 -0.002 0.000 0.220 304 D C 1.243 177.547 176.300 0.006 0.000 1.039 304 D CA 0.468 54.472 54.000 0.007 0.000 0.866 304 D CB 0.064 40.868 40.800 0.008 0.000 0.913 304 D HN 0.375 nan 8.370 nan 0.000 0.523 305 R N 1.064 121.566 120.500 0.004 0.000 2.295 305 R HA 0.413 4.751 4.340 -0.002 0.000 0.324 305 R C -0.002 176.297 176.300 -0.001 0.000 0.968 305 R CA -0.348 55.753 56.100 0.002 0.000 0.837 305 R CB 1.569 31.870 30.300 0.001 0.000 1.133 305 R HN 0.010 nan 8.270 nan 0.000 0.450 306 Q N 2.820 122.618 119.800 -0.004 0.000 2.377 306 Q HA 0.498 4.836 4.340 -0.002 0.000 0.271 306 Q C -0.821 175.169 176.000 -0.016 0.000 1.077 306 Q CA -0.850 54.947 55.803 -0.010 0.000 0.820 306 Q CB 2.792 31.522 28.738 -0.014 0.000 1.347 306 Q HN 0.356 nan 8.270 nan 0.000 0.444 307 L N 1.610 122.821 121.223 -0.020 0.000 2.329 307 L HA 0.607 4.946 4.340 -0.002 0.000 0.279 307 L C -0.787 176.061 176.870 -0.036 0.000 1.014 307 L CA -1.066 53.759 54.840 -0.025 0.000 0.814 307 L CB 1.800 43.847 42.059 -0.019 0.000 1.257 307 L HN 0.299 nan 8.230 nan 0.000 0.424 308 V N 3.393 123.279 119.914 -0.047 0.000 2.384 308 V HA 0.385 4.504 4.120 -0.002 0.000 0.287 308 V C -0.137 175.934 176.094 -0.038 0.000 1.020 308 V CA -0.674 61.589 62.300 -0.062 0.000 0.850 308 V CB 1.776 33.526 31.823 -0.121 0.000 0.987 308 V HN 0.622 nan 8.190 nan 0.000 0.436 309 K N 4.309 124.694 120.400 -0.025 0.000 2.270 309 K HA 0.834 5.153 4.320 -0.002 0.000 0.255 309 K C -1.091 175.513 176.600 0.006 0.000 0.936 309 K CA -0.466 55.812 56.287 -0.015 0.000 0.809 309 K CB 2.115 34.599 32.500 -0.026 0.000 1.131 309 K HN 0.612 nan 8.250 nan 0.000 0.427 310 V N -0.821 119.109 119.914 0.027 0.000 3.130 310 V HA 0.967 5.086 4.120 -0.002 0.000 0.310 310 V C -1.429 174.644 176.094 -0.036 0.000 1.158 310 V CA -0.985 61.350 62.300 0.060 0.000 1.029 310 V CB 1.624 33.658 31.823 0.352 0.000 1.057 310 V HN 0.871 nan 8.190 nan 0.000 0.436 311 A N 1.026 123.735 122.820 -0.186 0.000 2.455 311 A HA 1.040 5.359 4.320 -0.002 0.000 0.300 311 A C -0.421 176.955 177.584 -0.348 0.000 1.040 311 A CA -0.190 51.687 52.037 -0.268 0.000 0.697 311 A CB 1.630 20.411 19.000 -0.365 0.000 1.265 311 A HN 2.533 nan 8.150 nan 0.000 0.407 312 A N 1.158 123.862 122.820 -0.194 0.000 2.374 312 A HA 0.701 5.020 4.320 -0.002 0.000 0.305 312 A C -1.200 176.365 177.584 -0.032 0.000 1.053 312 A CA -0.472 51.541 52.037 -0.041 0.000 0.726 312 A CB 0.511 19.663 19.000 0.252 0.000 1.229 312 A HN 0.846 nan 8.150 nan 0.000 0.431 313 W N 1.212 122.599 121.300 0.145 0.000 2.237 313 W HA 0.545 5.202 4.660 -0.005 0.000 0.335 313 W C -0.146 176.590 176.519 0.362 0.000 1.230 313 W CA 0.653 58.110 57.345 0.186 0.000 1.253 313 W CB 0.676 30.181 29.460 0.076 0.000 1.129 313 W HN 0.674 nan 8.180 nan 0.000 0.590 314 Y N -0.653 119.848 120.300 0.334 0.000 2.513 314 Y HA 0.323 4.871 4.550 -0.004 0.000 0.340 314 Y C -1.062 174.966 175.900 0.214 0.000 1.055 314 Y CA -2.653 55.600 58.100 0.256 0.000 1.020 314 Y CB 0.567 39.148 38.460 0.202 0.000 1.301 314 Y HN 0.313 nan 8.280 nan 0.000 0.453 315 D N 2.448 122.971 120.400 0.205 0.000 2.352 315 D HA 0.083 4.722 4.640 -0.002 0.000 0.245 315 D C 0.648 177.022 176.300 0.122 0.000 1.224 315 D CA 0.167 54.210 54.000 0.072 0.000 0.879 315 D CB 0.352 41.200 40.800 0.081 0.000 1.057 315 D HN 0.831 nan 8.370 nan 0.000 0.491 316 N N 3.070 121.752 118.700 -0.030 0.000 2.192 316 N HA -0.241 4.497 4.740 -0.002 0.000 0.188 316 N C 1.007 176.614 175.510 0.162 0.000 1.013 316 N CA 1.182 54.304 53.050 0.119 0.000 0.863 316 N CB 0.066 38.541 38.487 -0.020 0.000 0.990 316 N HN 0.506 nan 8.380 nan 0.000 0.430 317 E N -0.061 120.197 120.200 0.095 0.000 2.013 317 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 317 E C 1.795 178.486 176.600 0.153 0.000 0.973 317 E CA 0.987 57.451 56.400 0.107 0.000 0.842 317 E CB -0.160 29.563 29.700 0.038 0.000 0.801 317 E HN 0.201 nan 8.360 nan 0.000 0.476 318 M N 1.017 120.681 119.600 0.106 0.000 2.175 318 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 318 M C 2.137 178.508 176.300 0.118 0.000 1.063 318 M CA 1.410 56.765 55.300 0.092 0.000 1.119 318 M CB -0.097 32.535 32.600 0.054 0.000 1.377 318 M HN -0.062 nan 8.290 nan 0.000 0.415 319 S N -0.710 115.096 115.700 0.177 0.000 2.353 319 S HA -0.203 4.266 4.470 -0.002 0.000 0.222 319 S C 1.788 176.512 174.600 0.208 0.000 1.035 319 S CA 1.651 59.983 58.200 0.220 0.000 1.025 319 S CB -0.777 62.620 63.200 0.329 0.000 0.902 319 S HN 0.656 nan 8.310 nan 0.000 0.440 320 Y N 2.512 122.901 120.300 0.149 0.000 2.145 320 Y HA -0.196 4.352 4.550 -0.002 0.000 0.286 320 Y C 2.612 178.558 175.900 0.077 0.000 1.145 320 Y CA 1.872 60.043 58.100 0.118 0.000 1.148 320 Y CB -1.041 37.494 38.460 0.125 0.000 0.981 320 Y HN 0.187 nan 8.280 nan 0.000 0.507 321 T N 0.663 115.254 114.554 0.062 0.000 2.684 321 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 321 T C 2.122 176.755 174.700 -0.111 0.000 1.036 321 T CA 1.611 63.690 62.100 -0.035 0.000 1.148 321 T CB -0.848 68.054 68.868 0.057 0.000 0.863 321 T HN 0.491 nan 8.240 nan 0.000 0.436 322 A N 1.406 124.188 122.820 -0.063 0.000 1.902 322 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 322 A C 2.401 179.891 177.584 -0.157 0.000 1.181 322 A CA 1.211 53.192 52.037 -0.093 0.000 0.623 322 A CB -0.522 18.449 19.000 -0.048 0.000 0.818 322 A HN 0.345 nan 8.150 nan 0.000 0.443 323 Q N -0.937 118.778 119.800 -0.141 0.000 2.050 323 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 323 Q C 2.146 177.997 176.000 -0.248 0.000 0.980 323 Q CA 1.463 57.174 55.803 -0.153 0.000 0.840 323 Q CB -0.627 28.070 28.738 -0.068 0.000 0.898 323 Q HN 0.586 nan 8.270 nan 0.000 0.424 324 L N 0.198 121.195 121.223 -0.378 0.000 2.042 324 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 324 L C 2.251 178.998 176.870 -0.204 0.000 1.076 324 L CA 1.319 55.962 54.840 -0.327 0.000 0.749 324 L CB -0.457 41.348 42.059 -0.423 0.000 0.893 324 L HN -0.039 nan 8.230 nan 0.000 0.432 325 V N -0.642 119.150 119.914 -0.203 0.000 2.548 325 V HA -0.210 3.909 4.120 -0.002 0.000 0.249 325 V C 2.624 178.566 176.094 -0.253 0.000 1.055 325 V CA 1.564 63.758 62.300 -0.177 0.000 1.065 325 V CB -0.643 31.096 31.823 -0.141 0.000 0.681 325 V HN 0.424 nan 8.190 nan 0.000 0.462 326 R N -0.124 120.132 120.500 -0.407 0.000 2.070 326 R HA -0.138 4.200 4.340 -0.002 0.000 0.233 326 R C 2.449 178.363 176.300 -0.643 0.000 1.137 326 R CA 2.010 57.634 56.100 -0.793 0.000 0.945 326 R CB -0.781 28.645 30.300 -1.456 0.000 0.845 326 R HN 0.452 nan 8.270 nan 0.000 0.430 327 T N 1.841 116.213 114.554 -0.303 0.000 2.788 327 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 327 T C 1.717 176.457 174.700 0.067 0.000 1.044 327 T CA 1.097 63.251 62.100 0.090 0.000 1.139 327 T CB -0.238 68.711 68.868 0.135 0.000 0.867 327 T HN 0.081 nan 8.240 nan 0.000 0.454 328 L N 1.672 122.874 121.223 -0.034 0.000 1.990 328 L HA -0.067 4.272 4.340 -0.002 0.000 0.213 328 L C 2.610 179.470 176.870 -0.016 0.000 1.072 328 L CA 2.196 57.019 54.840 -0.027 0.000 0.755 328 L CB -1.093 40.928 42.059 -0.064 0.000 0.889 328 L HN 0.227 nan 8.230 nan 0.000 0.432 329 A N -1.761 121.031 122.820 -0.047 0.000 1.902 329 A HA -0.274 4.044 4.320 -0.002 0.000 0.217 329 A C 2.297 179.910 177.584 0.047 0.000 1.181 329 A CA 1.823 53.843 52.037 -0.029 0.000 0.623 329 A CB -1.190 17.767 19.000 -0.072 0.000 0.818 329 A HN 0.647 nan 8.150 nan 0.000 0.443 330 Y N -0.318 119.977 120.300 -0.007 0.000 2.163 330 Y HA -0.138 4.411 4.550 -0.002 0.000 0.288 330 Y C 2.080 178.023 175.900 0.070 0.000 1.136 330 Y CA 1.783 59.935 58.100 0.087 0.000 1.147 330 Y CB -0.345 38.258 38.460 0.238 0.000 0.987 330 Y HN 0.252 nan 8.280 nan 0.000 0.509 331 L N 0.342 121.657 121.223 0.153 0.000 2.042 331 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 331 L C 2.398 179.250 176.870 -0.030 0.000 1.076 331 L CA 2.199 57.073 54.840 0.056 0.000 0.749 331 L CB -1.190 40.918 42.059 0.082 0.000 0.893 331 L HN 0.274 nan 8.230 nan 0.000 0.432 332 A N -1.229 121.572 122.820 -0.032 0.000 1.873 332 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 332 A C 2.198 179.736 177.584 -0.077 0.000 1.186 332 A CA 1.522 53.528 52.037 -0.052 0.000 0.616 332 A CB -0.656 18.315 19.000 -0.049 0.000 0.823 332 A HN 0.539 nan 8.150 nan 0.000 0.442 333 E N -0.197 119.944 120.200 -0.098 0.000 2.065 333 E HA -0.248 4.101 4.350 -0.002 0.000 0.201 333 E C 2.001 178.501 176.600 -0.168 0.000 1.016 333 E CA 1.701 58.022 56.400 -0.132 0.000 0.818 333 E CB -0.384 29.216 29.700 -0.167 0.000 0.749 333 E HN 0.642 nan 8.360 nan 0.000 0.453 334 L N 0.909 121.984 121.223 -0.247 0.000 2.079 334 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 334 L C 1.775 178.578 176.870 -0.111 0.000 1.081 334 L CA 0.825 55.536 54.840 -0.214 0.000 0.752 334 L CB -0.388 41.528 42.059 -0.238 0.000 0.896 334 L HN 0.085 nan 8.230 nan 0.000 0.433 335 S N 0.000 115.649 115.700 -0.085 0.000 2.498 335 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 335 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 335 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517