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 1hq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SGYANWIRQF PGNKLEWMGY DATA SEQUENCE IRYSGDTRYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAIGYGNSX DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TVTWNSGSLS SSVHAFPALL QSGLYTMSSS VTVPSSTWPS QTVTcSVAHP DATA SEQUENCE ASSTTVDKKL EPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 V N 1.209 121.053 119.914 -0.117 0.000 2.686 2 V HA 0.576 4.683 4.120 -0.021 0.000 0.295 2 V C 0.144 176.185 176.094 -0.087 0.000 1.057 2 V CA -0.233 61.904 62.300 -0.271 0.000 1.012 2 V CB 1.734 33.004 31.823 -0.923 0.000 1.006 2 V HN 0.132 nan 8.190 nan 0.000 0.477 3 Q N 3.747 123.517 119.800 -0.051 0.000 2.274 3 Q HA 0.580 4.907 4.340 -0.021 0.000 0.268 3 Q C -1.578 174.431 176.000 0.015 0.000 1.015 3 Q CA -0.604 55.212 55.803 0.021 0.000 0.775 3 Q CB 2.488 31.245 28.738 0.031 0.000 1.256 3 Q HN 0.490 nan 8.270 nan 0.000 0.442 4 L N 1.695 122.943 121.223 0.042 0.000 2.330 4 L HA 0.575 4.903 4.340 -0.021 0.000 0.271 4 L C -0.318 176.576 176.870 0.040 0.000 1.013 4 L CA -0.297 54.558 54.840 0.025 0.000 0.816 4 L CB 1.786 43.854 42.059 0.016 0.000 1.287 4 L HN 0.622 nan 8.230 nan 0.000 0.435 5 Q N 1.249 121.056 119.800 0.011 0.000 2.487 5 Q HA 0.366 4.694 4.340 -0.021 0.000 0.234 5 Q C -1.368 174.646 176.000 0.024 0.000 0.828 5 Q CA -0.553 55.271 55.803 0.034 0.000 0.907 5 Q CB 1.271 30.031 28.738 0.036 0.000 1.462 5 Q HN 0.591 nan 8.270 nan 0.000 0.442 6 E N 1.010 121.246 120.200 0.060 0.000 2.410 6 E HA 0.570 4.908 4.350 -0.021 0.000 0.255 6 E C -0.871 175.781 176.600 0.087 0.000 1.194 6 E CA -0.012 56.455 56.400 0.112 0.000 0.955 6 E CB 1.377 31.186 29.700 0.182 0.000 0.988 6 E HN 0.382 nan 8.360 nan 0.000 0.461 7 S N -0.991 114.767 115.700 0.097 0.000 2.560 7 S HA 0.684 5.142 4.470 -0.021 0.000 0.283 7 S C -0.826 173.791 174.600 0.027 0.000 1.141 7 S CA -0.008 58.223 58.200 0.053 0.000 0.902 7 S CB 0.787 64.019 63.200 0.053 0.000 1.104 7 S HN 0.687 nan 8.310 nan 0.000 0.454 8 G N 3.006 111.804 108.800 -0.004 0.000 2.570 8 G HA2 0.580 4.528 3.960 -0.021 0.000 0.310 8 G HA3 0.580 4.528 3.960 -0.021 0.000 0.310 8 G C -2.127 172.747 174.900 -0.043 0.000 1.266 8 G CA -0.305 44.770 45.100 -0.042 0.000 0.825 8 G HN 0.554 nan 8.290 nan 0.000 0.483 9 P HA 0.128 nan 4.420 nan 0.000 0.214 9 P C 1.542 178.817 177.300 -0.041 0.000 1.162 9 P CA 2.465 65.535 63.100 -0.050 0.000 0.874 9 P CB 0.162 31.827 31.700 -0.059 0.000 0.784 10 G N 0.202 108.978 108.800 -0.039 0.000 2.490 10 G HA2 -0.186 3.762 3.960 -0.021 0.000 0.214 10 G HA3 -0.186 3.762 3.960 -0.021 0.000 0.214 10 G C -0.135 174.751 174.900 -0.023 0.000 1.151 10 G CA 0.118 45.198 45.100 -0.034 0.000 0.684 10 G HN 0.547 nan 8.290 nan 0.000 0.518 11 L N 1.275 122.491 121.223 -0.012 0.000 2.438 11 L HA 0.721 5.049 4.340 -0.021 0.000 0.270 11 L C -0.543 176.343 176.870 0.027 0.000 0.972 11 L CA -0.861 53.992 54.840 0.021 0.000 0.831 11 L CB 2.057 44.144 42.059 0.046 0.000 1.273 11 L HN 0.841 nan 8.230 nan 0.000 0.405 12 V N 1.311 121.248 119.914 0.039 0.000 2.888 12 V HA 0.541 4.648 4.120 -0.021 0.000 0.309 12 V C -0.804 175.315 176.094 0.041 0.000 1.114 12 V CA -1.068 61.245 62.300 0.022 0.000 0.940 12 V CB 1.967 33.781 31.823 -0.014 0.000 1.021 12 V HN 0.744 nan 8.190 nan 0.000 0.426 13 K N 3.213 123.631 120.400 0.031 0.000 2.185 13 K HA 0.485 4.792 4.320 -0.021 0.000 0.271 13 K C -2.619 173.992 176.600 0.018 0.000 1.013 13 K CA -1.528 54.778 56.287 0.032 0.000 0.943 13 K CB 0.639 33.152 32.500 0.022 0.000 0.998 13 K HN 0.482 nan 8.250 nan 0.000 0.468 14 P HA -0.198 nan 4.420 nan 0.000 0.269 14 P C 0.401 177.700 177.300 -0.000 0.000 1.205 14 P CA 0.844 63.951 63.100 0.012 0.000 0.780 14 P CB 0.461 32.169 31.700 0.012 0.000 0.858 15 S N -1.559 114.137 115.700 -0.005 0.000 2.675 15 S HA -0.304 4.153 4.470 -0.021 0.000 0.258 15 S C 0.543 175.130 174.600 -0.020 0.000 1.282 15 S CA 1.447 59.639 58.200 -0.013 0.000 1.471 15 S CB -2.023 61.170 63.200 -0.011 0.000 1.848 15 S HN 0.604 nan 8.310 nan 0.000 0.655 16 Q N 0.844 120.632 119.800 -0.021 0.000 2.247 16 Q HA 0.662 4.989 4.340 -0.021 0.000 0.184 16 Q C -0.197 175.775 176.000 -0.047 0.000 1.067 16 Q CA -0.024 55.761 55.803 -0.030 0.000 1.115 16 Q CB 0.739 29.462 28.738 -0.026 0.000 1.147 16 Q HN 0.472 nan 8.270 nan 0.000 0.599 17 S N 0.282 115.946 115.700 -0.060 0.000 2.501 17 S HA 0.489 4.946 4.470 -0.021 0.000 0.301 17 S C -0.967 173.568 174.600 -0.109 0.000 1.096 17 S CA -0.660 57.489 58.200 -0.085 0.000 1.063 17 S CB 0.819 63.968 63.200 -0.085 0.000 1.042 17 S HN 0.338 nan 8.310 nan 0.000 0.494 18 L N 2.290 123.422 121.223 -0.151 0.000 2.307 18 L HA 0.567 4.895 4.340 -0.021 0.000 0.284 18 L C -0.678 176.049 176.870 -0.239 0.000 1.023 18 L CA -0.237 54.479 54.840 -0.206 0.000 0.810 18 L CB 1.680 43.569 42.059 -0.284 0.000 1.231 18 L HN 0.586 nan 8.230 nan 0.000 0.423 19 S N 5.357 120.923 115.700 -0.222 0.000 2.774 19 S HA 0.540 4.997 4.470 -0.021 0.000 0.297 19 S C -0.579 173.901 174.600 -0.201 0.000 1.143 19 S CA -0.476 57.600 58.200 -0.207 0.000 1.090 19 S CB 1.037 64.148 63.200 -0.148 0.000 1.019 19 S HN 0.392 nan 8.310 nan 0.000 0.482 20 L N 2.414 123.461 121.223 -0.294 0.000 2.331 20 L HA 0.654 4.982 4.340 -0.021 0.000 0.275 20 L C -0.030 176.840 176.870 -0.001 0.000 1.022 20 L CA -0.522 54.169 54.840 -0.248 0.000 0.812 20 L CB 1.930 43.643 42.059 -0.576 0.000 1.257 20 L HN 0.421 nan 8.230 nan 0.000 0.435 21 T N 0.753 115.393 114.554 0.144 0.000 2.840 21 T HA 0.205 4.543 4.350 -0.021 0.000 0.287 21 T C -0.937 173.829 174.700 0.109 0.000 0.991 21 T CA -0.327 61.910 62.100 0.229 0.000 0.964 21 T CB 1.277 70.314 68.868 0.281 0.000 0.954 21 T HN 0.583 nan 8.240 nan 0.000 0.438 22 c N 4.536 123.071 118.600 -0.108 0.000 2.251 22 c HA 0.599 5.157 4.570 -0.021 0.000 0.323 22 c C 0.513 174.468 174.090 -0.225 0.000 1.241 22 c CA -0.243 55.895 56.329 -0.319 0.000 1.601 22 c CB -1.168 40.706 42.510 -1.061 0.000 2.251 22 c HN 0.912 nan 8.230 nan 0.000 0.488 23 T N 6.079 120.583 114.554 -0.084 0.000 2.738 23 T HA 0.373 4.711 4.350 -0.021 0.000 0.298 23 T C -0.014 174.689 174.700 0.004 0.000 0.962 23 T CA -0.160 61.925 62.100 -0.024 0.000 0.972 23 T CB 0.740 69.613 68.868 0.008 0.000 0.928 23 T HN 0.567 nan 8.240 nan 0.000 0.474 24 V N 4.140 124.075 119.914 0.034 0.000 2.481 24 V HA 0.573 4.681 4.120 -0.021 0.000 0.286 24 V C 0.509 176.624 176.094 0.034 0.000 1.042 24 V CA -0.453 61.872 62.300 0.042 0.000 0.928 24 V CB 1.719 33.587 31.823 0.074 0.000 0.986 24 V HN 0.897 nan 8.190 nan 0.000 0.462 25 T N 2.319 116.888 114.554 0.025 0.000 2.912 25 T HA 0.627 4.965 4.350 -0.021 0.000 0.299 25 T C 0.550 175.266 174.700 0.027 0.000 1.052 25 T CA 0.353 62.468 62.100 0.026 0.000 0.996 25 T CB 1.528 70.410 68.868 0.023 0.000 1.070 25 T HN 1.348 nan 8.240 nan 0.000 0.465 26 G N 1.424 110.246 108.800 0.037 0.000 2.132 26 G HA2 -0.194 3.754 3.960 -0.021 0.000 0.234 26 G HA3 -0.194 3.754 3.960 -0.021 0.000 0.234 26 G C -0.302 174.676 174.900 0.129 0.000 0.989 26 G CA 0.500 45.630 45.100 0.050 0.000 0.676 26 G HN 0.977 nan 8.290 nan 0.000 0.522 27 Y N -0.575 119.689 120.300 -0.059 0.000 2.643 27 Y HA 0.448 4.986 4.550 -0.021 0.000 0.347 27 Y C -0.530 175.345 175.900 -0.042 0.000 1.208 27 Y CA -0.242 57.823 58.100 -0.058 0.000 1.245 27 Y CB 0.562 38.968 38.460 -0.090 0.000 1.369 27 Y HN 0.287 nan 8.280 nan 0.000 0.487 28 S N 5.343 120.798 115.700 -0.408 0.000 2.554 28 S HA 0.366 4.823 4.470 -0.021 0.000 0.278 28 S C 0.904 175.491 174.600 -0.022 0.000 1.242 28 S CA -0.721 57.367 58.200 -0.186 0.000 1.051 28 S CB 0.983 64.039 63.200 -0.240 0.000 0.986 28 S HN 0.582 nan 8.310 nan 0.000 0.502 29 I N 2.860 123.447 120.570 0.028 0.000 2.700 29 I HA -0.112 4.046 4.170 -0.021 0.000 0.261 29 I C 2.379 178.539 176.117 0.072 0.000 1.219 29 I CA 1.349 62.672 61.300 0.038 0.000 1.463 29 I CB -1.753 36.245 38.000 -0.003 0.000 1.092 29 I HN 0.749 nan 8.210 nan 0.000 0.452 30 T N -3.929 110.650 114.554 0.042 0.000 3.044 30 T HA 0.057 4.395 4.350 -0.021 0.000 0.255 30 T C 2.015 176.755 174.700 0.067 0.000 1.073 30 T CA 0.617 62.770 62.100 0.089 0.000 1.125 30 T CB -0.159 68.730 68.868 0.036 0.000 0.908 30 T HN 0.061 nan 8.240 nan 0.000 0.480 31 S N 1.157 116.794 115.700 -0.106 0.000 2.370 31 S HA 0.350 4.808 4.470 -0.021 0.000 0.226 31 S C 1.231 175.639 174.600 -0.320 0.000 1.033 31 S CA 1.124 59.178 58.200 -0.244 0.000 1.011 31 S CB -0.547 62.347 63.200 -0.509 0.000 0.852 31 S HN 1.041 nan 8.310 nan 0.000 0.457 32 G N -1.881 106.833 108.800 -0.144 0.000 2.340 32 G HA2 0.469 4.417 3.960 -0.021 0.000 0.299 32 G HA3 0.469 4.417 3.960 -0.021 0.000 0.299 32 G C -1.670 173.267 174.900 0.062 0.000 1.291 32 G CA -0.622 44.217 45.100 -0.435 0.000 0.841 32 G HN 0.050 nan 8.290 nan 0.000 0.500 33 Y N -2.262 118.005 120.300 -0.055 0.000 2.500 33 Y HA 0.146 4.684 4.550 -0.020 0.000 0.037 33 Y C 0.955 176.825 175.900 -0.049 0.000 1.695 33 Y CA 0.904 58.969 58.100 -0.058 0.000 1.424 33 Y CB -1.344 37.050 38.460 -0.110 0.000 2.069 33 Y HN 1.908 nan 8.280 nan 0.000 0.253 34 A N 0.451 123.292 122.820 0.035 0.000 3.540 34 A HA 0.947 5.255 4.320 -0.021 0.000 0.180 34 A C -0.584 176.874 177.584 -0.209 0.000 1.231 34 A CA -0.063 51.818 52.037 -0.260 0.000 0.873 34 A CB 1.555 20.215 19.000 -0.566 0.000 1.548 34 A HN 0.784 nan 8.150 nan 0.000 0.570 35 N N -2.470 116.242 118.700 0.020 0.000 3.452 35 N HA 0.148 4.876 4.740 -0.021 0.000 0.231 35 N C -2.334 173.201 175.510 0.041 0.000 1.264 35 N CA -0.168 53.008 53.050 0.210 0.000 0.928 35 N CB 0.826 39.475 38.487 0.270 0.000 1.547 35 N HN 0.644 nan 8.380 nan 0.000 0.509 36 W N 1.849 123.270 121.300 0.202 0.000 2.411 36 W HA 0.655 5.303 4.660 -0.020 0.000 0.317 36 W C -0.264 176.290 176.519 0.059 0.000 1.030 36 W CA -0.402 57.016 57.345 0.122 0.000 1.239 36 W CB 1.058 30.565 29.460 0.078 0.000 1.304 36 W HN 0.255 nan 8.180 nan 0.000 0.437 37 I N 4.655 125.453 120.570 0.380 0.000 2.608 37 I HA 0.541 4.698 4.170 -0.021 0.000 0.295 37 I C -0.233 176.065 176.117 0.302 0.000 1.049 37 I CA -1.392 60.094 61.300 0.309 0.000 1.063 37 I CB 1.972 40.164 38.000 0.320 0.000 1.248 37 I HN 0.358 nan 8.210 nan 0.000 0.424 38 R N 4.445 124.973 120.500 0.046 0.000 2.686 38 R HA 0.615 4.943 4.340 -0.021 0.000 0.286 38 R C -1.259 174.827 176.300 -0.356 0.000 0.969 38 R CA -0.920 55.002 56.100 -0.295 0.000 0.898 38 R CB 2.092 31.923 30.300 -0.783 0.000 1.183 38 R HN 0.581 nan 8.270 nan 0.000 0.456 39 Q N 3.371 122.993 119.800 -0.296 0.000 2.348 39 Q HA 0.322 4.650 4.340 -0.021 0.000 0.265 39 Q C -1.386 174.486 176.000 -0.214 0.000 0.998 39 Q CA -0.650 55.041 55.803 -0.186 0.000 0.831 39 Q CB 1.032 29.825 28.738 0.092 0.000 1.251 39 Q HN 0.594 nan 8.270 nan 0.000 0.456 40 F N 4.670 124.609 119.950 -0.018 0.000 2.444 40 F HA 0.293 4.808 4.527 -0.020 0.000 0.331 40 F C -1.484 174.319 175.800 0.005 0.000 1.167 40 F CA -1.858 56.130 58.000 -0.019 0.000 1.262 40 F CB 0.485 39.487 39.000 0.003 0.000 1.196 40 F HN 0.466 nan 8.300 nan 0.000 0.583 41 P HA 0.146 nan 4.420 nan 0.000 0.271 41 P C 0.385 177.765 177.300 0.135 0.000 1.226 41 P CA 0.502 63.685 63.100 0.137 0.000 0.765 41 P CB 1.038 32.807 31.700 0.117 0.000 0.835 42 G N 3.467 112.333 108.800 0.110 0.000 2.296 42 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.188 42 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.188 42 G C 0.582 175.541 174.900 0.099 0.000 1.000 42 G CA 0.040 45.197 45.100 0.095 0.000 0.672 42 G HN 0.464 nan 8.290 nan 0.000 0.483 43 N N -1.060 117.708 118.700 0.112 0.000 2.965 43 N HA -0.143 4.585 4.740 -0.021 0.000 0.232 43 N C 0.464 176.040 175.510 0.111 0.000 0.913 43 N CA 1.567 54.673 53.050 0.093 0.000 0.981 43 N CB -0.767 37.756 38.487 0.060 0.000 1.077 43 N HN 0.617 nan 8.380 nan 0.000 0.589 44 K N 1.734 122.239 120.400 0.176 0.000 2.451 44 K HA 0.159 4.467 4.320 -0.021 0.000 0.280 44 K C 0.161 176.853 176.600 0.153 0.000 1.020 44 K CA 0.223 56.636 56.287 0.211 0.000 1.008 44 K CB 0.271 32.968 32.500 0.328 0.000 0.917 44 K HN 0.224 nan 8.250 nan 0.000 0.478 45 L N 3.590 124.878 121.223 0.108 0.000 2.295 45 L HA 0.341 4.669 4.340 -0.021 0.000 0.285 45 L C 0.346 177.261 176.870 0.076 0.000 1.035 45 L CA -0.312 54.564 54.840 0.060 0.000 0.806 45 L CB 1.299 43.421 42.059 0.106 0.000 1.214 45 L HN 0.600 nan 8.230 nan 0.000 0.426 46 E N 2.471 122.665 120.200 -0.011 0.000 2.246 46 E HA 0.149 4.487 4.350 -0.021 0.000 0.266 46 E C -1.735 174.959 176.600 0.157 0.000 0.880 46 E CA -0.800 55.645 56.400 0.074 0.000 0.762 46 E CB 1.582 31.269 29.700 -0.021 0.000 1.180 46 E HN 0.486 nan 8.360 nan 0.000 0.416 47 W N 7.073 128.431 121.300 0.095 0.000 2.345 47 W HA 0.219 4.867 4.660 -0.020 0.000 0.308 47 W C 0.058 176.658 176.519 0.135 0.000 1.273 47 W CA -0.139 57.280 57.345 0.124 0.000 1.243 47 W CB 0.632 30.163 29.460 0.119 0.000 1.260 47 W HN 0.722 nan 8.180 nan 0.000 0.509 48 M N 4.563 123.848 119.600 -0.526 0.000 2.299 48 M HA 0.328 4.796 4.480 -0.021 0.000 0.264 48 M C 1.148 176.868 176.300 -0.968 0.000 1.095 48 M CA 1.480 56.472 55.300 -0.515 0.000 1.165 48 M CB -0.109 32.402 32.600 -0.148 0.000 1.349 48 M HN 0.562 nan 8.290 nan 0.000 0.446 49 G N -1.101 107.059 108.800 -1.067 0.000 2.320 49 G HA2 0.417 4.365 3.960 -0.021 0.000 0.296 49 G HA3 0.417 4.365 3.960 -0.021 0.000 0.296 49 G C -2.318 172.613 174.900 0.053 0.000 1.306 49 G CA -0.720 43.948 45.100 -0.720 0.000 0.836 49 G HN 0.240 nan 8.290 nan 0.000 0.517 50 Y N -1.591 118.883 120.300 0.290 0.000 2.670 50 Y HA 0.857 5.395 4.550 -0.020 0.000 0.334 50 Y C -1.457 174.542 175.900 0.165 0.000 1.185 50 Y CA -2.433 55.831 58.100 0.272 0.000 1.053 50 Y CB 1.313 39.952 38.460 0.298 0.000 1.298 50 Y HN 0.825 nan 8.280 nan 0.000 0.459 51 I N 2.738 123.555 120.570 0.412 0.000 2.466 51 I HA 0.532 4.690 4.170 -0.021 0.000 0.289 51 I C -0.514 175.608 176.117 0.009 0.000 1.026 51 I CA -0.895 60.537 61.300 0.219 0.000 1.078 51 I CB 1.349 39.425 38.000 0.127 0.000 1.249 51 I HN 0.803 nan 8.210 nan 0.000 0.429 52 R N 4.399 124.877 120.500 -0.036 0.000 2.637 52 R HA 0.138 4.466 4.340 -0.021 0.000 0.269 52 R C 0.487 176.652 176.300 -0.224 0.000 1.089 52 R CA -0.054 55.916 56.100 -0.216 0.000 1.177 52 R CB 0.614 30.729 30.300 -0.308 0.000 1.091 52 R HN 0.710 nan 8.270 nan 0.000 0.540 53 Y N -0.655 119.591 120.300 -0.090 0.000 2.403 53 Y HA -0.139 4.398 4.550 -0.021 0.000 0.291 53 Y C 1.768 177.641 175.900 -0.044 0.000 1.143 53 Y CA 1.031 59.094 58.100 -0.062 0.000 1.257 53 Y CB -0.347 38.085 38.460 -0.047 0.000 0.984 53 Y HN 0.475 nan 8.280 nan 0.000 0.550 54 S N -0.548 114.565 115.700 -0.978 0.000 2.561 54 S HA 0.278 4.736 4.470 -0.021 0.000 0.225 54 S C 1.864 176.314 174.600 -0.251 0.000 0.977 54 S CA 0.425 58.272 58.200 -0.589 0.000 0.926 54 S CB -0.589 62.217 63.200 -0.657 0.000 0.769 54 S HN 1.063 nan 8.310 nan 0.000 0.533 55 G N 1.846 110.530 108.800 -0.194 0.000 2.195 55 G HA2 -0.240 3.708 3.960 -0.021 0.000 0.246 55 G HA3 -0.240 3.708 3.960 -0.021 0.000 0.246 55 G C -0.219 174.655 174.900 -0.044 0.000 0.984 55 G CA 0.134 45.190 45.100 -0.073 0.000 0.633 55 G HN 0.832 nan 8.290 nan 0.000 0.525 56 D N 0.918 121.274 120.400 -0.074 0.000 2.348 56 D HA 0.588 5.216 4.640 -0.021 0.000 0.249 56 D C 0.509 176.819 176.300 0.018 0.000 1.110 56 D CA 0.688 54.668 54.000 -0.033 0.000 0.967 56 D CB 1.327 42.100 40.800 -0.045 0.000 1.139 56 D HN 0.621 nan 8.370 nan 0.000 0.466 57 T N -2.156 112.373 114.554 -0.041 0.000 2.916 57 T HA 0.702 5.039 4.350 -0.021 0.000 0.292 57 T C -0.214 174.295 174.700 -0.319 0.000 1.064 57 T CA -1.134 60.892 62.100 -0.123 0.000 1.011 57 T CB 2.209 70.907 68.868 -0.283 0.000 1.152 57 T HN 0.351 nan 8.240 nan 0.000 0.510 58 R N 0.593 120.782 120.500 -0.518 0.000 2.564 58 R HA 0.439 4.767 4.340 -0.021 0.000 0.284 58 R C -1.796 174.256 176.300 -0.413 0.000 1.031 58 R CA -0.610 55.183 56.100 -0.512 0.000 0.904 58 R CB 1.743 31.695 30.300 -0.579 0.000 1.199 58 R HN 0.886 nan 8.270 nan 0.000 0.443 59 Y N 0.607 120.842 120.300 -0.108 0.000 2.485 59 Y HA 0.322 4.860 4.550 -0.020 0.000 0.345 59 Y C 0.928 176.756 175.900 -0.121 0.000 0.998 59 Y CA -1.188 56.790 58.100 -0.203 0.000 1.059 59 Y CB 2.122 40.514 38.460 -0.113 0.000 1.234 59 Y HN 0.390 nan 8.280 nan 0.000 0.461 60 N N 3.326 121.965 118.700 -0.101 0.000 2.468 60 N HA 0.042 4.770 4.740 -0.021 0.000 0.265 60 N C -2.071 173.503 175.510 0.107 0.000 1.199 60 N CA -1.254 51.841 53.050 0.075 0.000 0.928 60 N CB 1.322 39.797 38.487 -0.020 0.000 1.059 60 N HN 0.368 nan 8.380 nan 0.000 0.467 61 P HA -0.112 nan 4.420 nan 0.000 0.224 61 P C 0.778 178.125 177.300 0.078 0.000 1.142 61 P CA 1.169 64.334 63.100 0.109 0.000 0.778 61 P CB 0.177 31.942 31.700 0.110 0.000 0.764 62 S N -2.498 113.246 115.700 0.074 0.000 2.556 62 S HA 0.148 4.606 4.470 -0.021 0.000 0.216 62 S C 1.195 175.812 174.600 0.029 0.000 0.970 62 S CA -0.001 58.233 58.200 0.057 0.000 0.912 62 S CB -0.675 62.571 63.200 0.076 0.000 0.790 62 S HN 0.108 nan 8.310 nan 0.000 0.504 63 L N 0.686 121.911 121.223 0.003 0.000 2.906 63 L HA 0.347 4.674 4.340 -0.021 0.000 0.255 63 L C -0.167 176.647 176.870 -0.095 0.000 1.166 63 L CA -0.592 54.216 54.840 -0.053 0.000 0.977 63 L CB 0.126 42.126 42.059 -0.098 0.000 1.313 63 L HN 0.107 nan 8.230 nan 0.000 0.549 64 K N 0.066 120.448 120.400 -0.031 0.000 2.397 64 K HA 0.155 4.463 4.320 -0.021 0.000 0.265 64 K C 1.134 177.712 176.600 -0.037 0.000 0.982 64 K CA 0.605 56.885 56.287 -0.012 0.000 0.931 64 K CB 0.034 32.566 32.500 0.054 0.000 0.943 64 K HN 0.164 nan 8.250 nan 0.000 0.501 65 S N -0.622 115.059 115.700 -0.033 0.000 2.450 65 S HA -0.359 4.099 4.470 -0.021 0.000 0.248 65 S C 1.012 175.573 174.600 -0.065 0.000 1.240 65 S CA 1.482 59.662 58.200 -0.033 0.000 1.532 65 S CB -1.421 61.770 63.200 -0.015 0.000 1.941 65 S HN 0.792 nan 8.310 nan 0.000 0.623 66 R N 0.026 120.465 120.500 -0.102 0.000 2.369 66 R HA 0.582 4.909 4.340 -0.021 0.000 0.210 66 R C 0.933 177.125 176.300 -0.180 0.000 0.881 66 R CA 0.515 56.547 56.100 -0.114 0.000 1.031 66 R CB 0.552 30.798 30.300 -0.090 0.000 1.184 66 R HN 0.639 nan 8.270 nan 0.000 0.581 67 I N 0.594 120.998 120.570 -0.275 0.000 2.498 67 I HA 0.256 4.414 4.170 -0.021 0.000 0.301 67 I C -0.864 174.943 176.117 -0.518 0.000 0.984 67 I CA -0.417 60.626 61.300 -0.429 0.000 1.204 67 I CB 1.785 39.439 38.000 -0.577 0.000 1.362 67 I HN -0.076 nan 8.210 nan 0.000 0.471 68 S N 7.736 123.203 115.700 -0.388 0.000 2.680 68 S HA 0.483 4.940 4.470 -0.021 0.000 0.262 68 S C -0.989 173.617 174.600 0.011 0.000 1.138 68 S CA -0.654 57.453 58.200 -0.154 0.000 1.072 68 S CB 0.415 63.581 63.200 -0.056 0.000 1.097 68 S HN 0.462 nan 8.310 nan 0.000 0.468 69 I N 4.878 125.596 120.570 0.246 0.000 2.331 69 I HA 0.493 4.651 4.170 -0.021 0.000 0.292 69 I C 0.734 177.078 176.117 0.378 0.000 0.998 69 I CA -0.239 61.286 61.300 0.375 0.000 1.267 69 I CB 1.751 40.091 38.000 0.565 0.000 1.386 69 I HN 0.760 nan 8.210 nan 0.000 0.476 70 T N 3.440 118.242 114.554 0.412 0.000 2.716 70 T HA 0.837 5.175 4.350 -0.021 0.000 0.286 70 T C -0.560 174.432 174.700 0.486 0.000 1.052 70 T CA -1.028 61.304 62.100 0.387 0.000 1.024 70 T CB 2.432 71.491 68.868 0.318 0.000 1.349 70 T HN 0.797 nan 8.240 nan 0.000 0.525 71 R N -0.592 120.158 120.500 0.416 0.000 2.766 71 R HA 0.735 5.063 4.340 -0.021 0.000 0.270 71 R C -2.034 174.494 176.300 0.381 0.000 1.035 71 R CA -0.965 55.333 56.100 0.330 0.000 0.911 71 R CB 1.081 31.488 30.300 0.177 0.000 1.243 71 R HN 0.621 nan 8.270 nan 0.000 0.460 72 D N 0.826 121.395 120.400 0.280 0.000 2.330 72 D HA 0.073 4.701 4.640 -0.021 0.000 0.249 72 D C 0.411 176.792 176.300 0.135 0.000 1.306 72 D CA -0.252 53.898 54.000 0.250 0.000 0.956 72 D CB 1.818 42.837 40.800 0.365 0.000 1.261 72 D HN 0.712 nan 8.370 nan 0.000 0.544 73 T N -0.147 114.467 114.554 0.099 0.000 2.849 73 T HA -0.181 4.157 4.350 -0.021 0.000 0.270 73 T C 1.696 176.427 174.700 0.051 0.000 1.066 73 T CA 1.630 63.766 62.100 0.061 0.000 1.130 73 T CB 0.095 68.992 68.868 0.047 0.000 0.864 73 T HN 0.181 nan 8.240 nan 0.000 0.481 74 S N 0.620 116.358 115.700 0.064 0.000 2.406 74 S HA 0.011 4.469 4.470 -0.021 0.000 0.228 74 S C 1.975 176.609 174.600 0.057 0.000 1.020 74 S CA 0.433 58.665 58.200 0.052 0.000 0.965 74 S CB -0.236 62.997 63.200 0.055 0.000 0.798 74 S HN 0.379 nan 8.310 nan 0.000 0.488 75 K N 1.243 121.691 120.400 0.081 0.000 2.323 75 K HA 0.178 4.486 4.320 -0.021 0.000 0.197 75 K C 0.409 177.046 176.600 0.061 0.000 1.043 75 K CA 0.143 56.480 56.287 0.084 0.000 0.997 75 K CB -0.573 32.010 32.500 0.137 0.000 0.807 75 K HN 0.628 nan 8.250 nan 0.000 0.497 76 N N 1.994 120.727 118.700 0.054 0.000 2.725 76 N HA -0.192 4.535 4.740 -0.021 0.000 0.256 76 N C -1.341 174.189 175.510 0.034 0.000 1.087 76 N CA 0.308 53.381 53.050 0.039 0.000 0.690 76 N CB -0.641 37.863 38.487 0.029 0.000 0.891 76 N HN 0.408 nan 8.380 nan 0.000 0.553 77 Q N 0.505 120.307 119.800 0.003 0.000 2.468 77 Q HA 0.418 4.746 4.340 -0.021 0.000 0.263 77 Q C -0.958 174.873 176.000 -0.280 0.000 0.979 77 Q CA -1.051 54.700 55.803 -0.086 0.000 0.932 77 Q CB 0.730 29.363 28.738 -0.176 0.000 1.462 77 Q HN 0.233 nan 8.270 nan 0.000 0.403 78 F N -0.042 119.610 119.950 -0.495 0.000 2.461 78 F HA 0.923 5.438 4.527 -0.020 0.000 0.332 78 F C -0.966 174.465 175.800 -0.615 0.000 1.073 78 F CA -1.129 56.590 58.000 -0.469 0.000 1.017 78 F CB 1.056 40.021 39.000 -0.057 0.000 1.301 78 F HN 0.434 nan 8.300 nan 0.000 0.492 79 F N 0.505 120.696 119.950 0.401 0.000 2.650 79 F HA 0.677 5.191 4.527 -0.021 0.000 0.320 79 F C -1.114 174.746 175.800 0.100 0.000 1.091 79 F CA -1.175 56.945 58.000 0.200 0.000 0.962 79 F CB 1.879 40.921 39.000 0.070 0.000 1.363 79 F HN 0.502 nan 8.300 nan 0.000 0.482 80 L N 1.746 122.867 121.223 -0.171 0.000 2.386 80 L HA 0.671 4.998 4.340 -0.021 0.000 0.271 80 L C -1.179 175.460 176.870 -0.387 0.000 0.993 80 L CA -0.315 54.172 54.840 -0.589 0.000 0.819 80 L CB 2.001 43.095 42.059 -1.608 0.000 1.294 80 L HN 0.741 nan 8.230 nan 0.000 0.414 81 Q N 3.942 123.565 119.800 -0.295 0.000 2.372 81 Q HA 0.872 5.199 4.340 -0.021 0.000 0.273 81 Q C -1.877 173.968 176.000 -0.258 0.000 1.078 81 Q CA -0.528 55.130 55.803 -0.241 0.000 0.806 81 Q CB 2.310 30.958 28.738 -0.151 0.000 1.332 81 Q HN 0.960 nan 8.270 nan 0.000 0.435 82 V N -0.441 119.456 119.914 -0.028 0.000 2.901 82 V HA 0.642 4.750 4.120 -0.021 0.000 0.257 82 V C -0.721 175.378 176.094 0.008 0.000 1.709 82 V CA -0.141 62.153 62.300 -0.010 0.000 0.926 82 V CB 0.771 32.584 31.823 -0.016 0.000 1.291 82 V HN 0.971 nan 8.190 nan 0.000 0.460 83 T N -0.500 114.067 114.554 0.023 0.000 2.889 83 T HA 0.595 4.933 4.350 -0.021 0.000 0.278 83 T C 1.358 176.084 174.700 0.043 0.000 0.995 83 T CA 0.184 62.299 62.100 0.024 0.000 0.966 83 T CB 1.333 70.210 68.868 0.016 0.000 1.237 83 T HN 1.816 nan 8.240 nan 0.000 0.591 84 T N -1.826 112.751 114.554 0.038 0.000 2.915 84 T HA -0.036 4.302 4.350 -0.021 0.000 0.269 84 T C 1.565 176.298 174.700 0.055 0.000 1.071 84 T CA 1.162 63.294 62.100 0.053 0.000 1.132 84 T CB -0.670 68.223 68.868 0.040 0.000 0.878 84 T HN 0.630 nan 8.240 nan 0.000 0.479 85 E N 1.540 121.756 120.200 0.027 0.000 2.267 85 E HA -0.096 4.242 4.350 -0.021 0.000 0.197 85 E C 1.333 177.993 176.600 0.099 0.000 0.998 85 E CA 0.945 57.342 56.400 -0.005 0.000 0.830 85 E CB -0.254 29.422 29.700 -0.040 0.000 0.751 85 E HN 0.560 nan 8.360 nan 0.000 0.491 86 D N -0.232 120.259 120.400 0.151 0.000 2.319 86 D HA -0.008 4.620 4.640 -0.021 0.000 0.230 86 D C -0.224 176.257 176.300 0.302 0.000 1.094 86 D CA 0.335 54.491 54.000 0.260 0.000 0.856 86 D CB 0.123 41.036 40.800 0.188 0.000 0.915 86 D HN 0.009 nan 8.370 nan 0.000 0.517 87 T N 1.226 115.917 114.554 0.228 0.000 2.814 87 T HA 0.521 4.859 4.350 -0.021 0.000 0.297 87 T C 0.264 175.087 174.700 0.204 0.000 0.956 87 T CA -0.113 62.109 62.100 0.203 0.000 1.123 87 T CB 1.312 70.270 68.868 0.150 0.000 0.902 87 T HN 0.194 nan 8.240 nan 0.000 0.528 88 A N 3.027 125.911 122.820 0.106 0.000 2.361 88 A HA 0.600 4.907 4.320 -0.021 0.000 0.297 88 A C -0.686 176.780 177.584 -0.196 0.000 1.036 88 A CA -0.981 51.007 52.037 -0.083 0.000 0.589 88 A CB 0.505 19.323 19.000 -0.303 0.000 1.418 88 A HN 0.546 nan 8.150 nan 0.000 0.539 89 T N 1.289 115.658 114.554 -0.309 0.000 2.749 89 T HA 0.590 4.928 4.350 -0.021 0.000 0.287 89 T C -1.331 173.047 174.700 -0.537 0.000 0.970 89 T CA 0.433 62.333 62.100 -0.334 0.000 0.980 89 T CB -0.036 68.633 68.868 -0.332 0.000 0.924 89 T HN 0.337 nan 8.240 nan 0.000 0.456 90 Y N 2.612 122.764 120.300 -0.247 0.000 2.328 90 Y HA 0.495 5.032 4.550 -0.021 0.000 0.337 90 Y C -0.243 175.639 175.900 -0.030 0.000 1.008 90 Y CA -0.772 57.286 58.100 -0.071 0.000 1.129 90 Y CB 0.836 39.295 38.460 -0.002 0.000 1.185 90 Y HN 0.596 nan 8.280 nan 0.000 0.476 91 Y N 1.504 122.043 120.300 0.399 0.000 2.524 91 Y HA 0.602 5.140 4.550 -0.020 0.000 0.344 91 Y C -0.162 175.771 175.900 0.055 0.000 1.012 91 Y CA -1.322 56.945 58.100 0.279 0.000 1.068 91 Y CB 1.532 40.205 38.460 0.355 0.000 1.249 91 Y HN 0.641 nan 8.280 nan 0.000 0.468 92 c N 0.737 119.270 118.600 -0.113 0.000 2.456 92 c HA 1.041 5.598 4.570 -0.021 0.000 0.325 92 c C -0.207 173.680 174.090 -0.339 0.000 1.217 92 c CA -0.816 55.158 56.329 -0.591 0.000 1.687 92 c CB 0.284 42.064 42.510 -1.215 0.000 2.270 92 c HN 1.052 nan 8.230 nan 0.000 0.499 93 A N 2.528 125.109 122.820 -0.398 0.000 2.608 93 A HA 0.915 5.223 4.320 -0.021 0.000 0.292 93 A C -1.005 176.321 177.584 -0.430 0.000 1.066 93 A CA -0.593 51.107 52.037 -0.562 0.000 0.676 93 A CB 0.897 19.047 19.000 -1.416 0.000 1.277 93 A HN 1.722 nan 8.150 nan 0.000 0.413 94 I N -2.089 118.227 120.570 -0.422 0.000 3.174 94 I HA 1.017 5.175 4.170 -0.021 0.000 0.313 94 I C 0.084 175.970 176.117 -0.384 0.000 1.155 94 I CA -0.869 60.171 61.300 -0.433 0.000 0.977 94 I CB 2.473 40.067 38.000 -0.676 0.000 1.248 94 I HN 1.643 nan 8.210 nan 0.000 0.453 95 G N 1.258 109.856 108.800 -0.337 0.000 2.341 95 G HA2 0.422 4.370 3.960 -0.021 0.000 0.300 95 G HA3 0.422 4.370 3.960 -0.021 0.000 0.300 95 G C -2.569 172.450 174.900 0.197 0.000 1.706 95 G CA -0.639 44.408 45.100 -0.088 0.000 0.916 95 G HN 0.874 nan 8.290 nan 0.000 0.716 96 Y N 1.089 121.487 120.300 0.164 0.000 2.519 96 Y HA 0.638 5.175 4.550 -0.021 0.000 0.336 96 Y C 0.748 176.705 175.900 0.095 0.000 1.089 96 Y CA 1.010 59.199 58.100 0.148 0.000 1.025 96 Y CB 1.885 40.464 38.460 0.197 0.000 1.318 96 Y HN 2.385 nan 8.280 nan 0.000 0.452 97 G N 4.031 112.384 108.800 -0.744 0.000 2.528 97 G HA2 -0.374 3.574 3.960 -0.021 0.000 0.262 97 G HA3 -0.374 3.574 3.960 -0.021 0.000 0.262 97 G C 0.216 174.996 174.900 -0.200 0.000 1.200 97 G CA 0.234 45.070 45.100 -0.439 0.000 0.951 97 G HN 1.403 nan 8.290 nan 0.000 0.566 98 N N 0.588 119.219 118.700 -0.114 0.000 2.523 98 N HA 0.326 5.053 4.740 -0.021 0.000 0.208 98 N C 0.483 175.950 175.510 -0.072 0.000 1.313 98 N CA 0.899 53.900 53.050 -0.081 0.000 0.853 98 N CB -0.162 38.291 38.487 -0.057 0.000 1.090 98 N HN 1.292 nan 8.380 nan 0.000 0.463 102 Y N -1.424 118.846 120.300 -0.050 0.000 2.401 102 Y HA 0.582 5.120 4.550 -0.021 0.000 0.330 102 Y C -1.133 174.738 175.900 -0.048 0.000 1.071 102 Y CA -0.751 57.349 58.100 0.000 0.000 1.049 102 Y CB 1.831 40.211 38.460 -0.135 0.000 1.239 102 Y HN 0.359 nan 8.280 nan 0.000 0.437 103 W N 0.895 122.198 121.300 0.004 0.000 2.882 103 W HA 0.757 5.405 4.660 -0.021 0.000 0.345 103 W C 0.266 176.807 176.519 0.035 0.000 1.125 103 W CA -1.256 56.076 57.345 -0.023 0.000 1.167 103 W CB 1.511 30.887 29.460 -0.140 0.000 1.431 103 W HN 0.674 nan 8.180 nan 0.000 0.543 104 G N 0.782 109.774 108.800 0.320 0.000 2.528 104 G HA2 0.284 4.231 3.960 -0.021 0.000 0.289 104 G HA3 0.284 4.231 3.960 -0.021 0.000 0.289 104 G C 0.668 175.777 174.900 0.349 0.000 1.192 104 G CA -0.427 44.825 45.100 0.253 0.000 0.921 104 G HN 0.490 nan 8.290 nan 0.000 0.512 105 Q N -0.034 119.910 119.800 0.239 0.000 2.181 105 Q HA 0.123 4.450 4.340 -0.021 0.000 0.205 105 Q C 0.965 177.164 176.000 0.332 0.000 0.980 105 Q CA 1.292 57.232 55.803 0.229 0.000 0.862 105 Q CB -0.669 28.144 28.738 0.125 0.000 0.905 105 Q HN 1.879 nan 8.270 nan 0.000 0.429 106 G N -0.344 108.607 108.800 0.252 0.000 2.617 106 G HA2 -0.041 3.907 3.960 -0.021 0.000 0.686 106 G HA3 -0.041 3.907 3.960 -0.021 0.000 0.686 106 G C -1.262 173.582 174.900 -0.094 0.000 1.214 106 G CA -0.228 44.803 45.100 -0.114 0.000 0.796 106 G HN 0.309 nan 8.290 nan 0.000 0.654 107 T N 1.681 116.154 114.554 -0.134 0.000 2.928 107 T HA 0.557 4.894 4.350 -0.021 0.000 0.296 107 T C -0.223 174.464 174.700 -0.022 0.000 1.000 107 T CA -0.641 61.441 62.100 -0.029 0.000 0.989 107 T CB 1.048 69.940 68.868 0.041 0.000 1.005 107 T HN 1.081 nan 8.240 nan 0.000 0.442 108 L N 6.637 127.846 121.223 -0.024 0.000 2.290 108 L HA 0.664 4.992 4.340 -0.021 0.000 0.284 108 L C -1.127 175.767 176.870 0.040 0.000 1.078 108 L CA -0.174 54.663 54.840 -0.005 0.000 0.815 108 L CB 0.920 42.959 42.059 -0.034 0.000 1.162 108 L HN 0.435 nan 8.230 nan 0.000 0.435 109 V N 4.467 124.448 119.914 0.112 0.000 2.483 109 V HA 0.400 4.508 4.120 -0.021 0.000 0.297 109 V C -0.043 176.118 176.094 0.112 0.000 1.027 109 V CA -0.533 61.835 62.300 0.112 0.000 0.855 109 V CB 2.229 34.147 31.823 0.158 0.000 0.995 109 V HN 0.877 nan 8.190 nan 0.000 0.424 110 T N 4.167 118.757 114.554 0.061 0.000 2.771 110 T HA 0.516 4.853 4.350 -0.021 0.000 0.281 110 T C -0.228 174.529 174.700 0.096 0.000 0.982 110 T CA -0.469 61.674 62.100 0.072 0.000 0.978 110 T CB 1.616 70.486 68.868 0.002 0.000 0.930 110 T HN 0.306 nan 8.240 nan 0.000 0.447 111 V N 3.181 123.166 119.914 0.118 0.000 2.259 111 V HA 0.613 4.721 4.120 -0.021 0.000 0.267 111 V C 0.152 176.323 176.094 0.127 0.000 1.051 111 V CA -0.383 61.980 62.300 0.105 0.000 0.830 111 V CB 0.414 32.289 31.823 0.088 0.000 1.080 111 V HN 0.952 nan 8.190 nan 0.000 0.467 112 S N 2.802 118.598 115.700 0.160 0.000 2.556 112 S HA 0.729 5.187 4.470 -0.021 0.000 0.271 112 S C 0.815 175.482 174.600 0.111 0.000 1.135 112 S CA 0.269 58.569 58.200 0.165 0.000 0.858 112 S CB 2.208 65.603 63.200 0.325 0.000 1.114 112 S HN 0.733 nan 8.310 nan 0.000 0.468 113 A N 2.274 125.117 122.820 0.039 0.000 2.123 113 A HA 0.590 4.897 4.320 -0.021 0.000 0.214 113 A C 1.203 178.762 177.584 -0.041 0.000 1.152 113 A CA 0.829 52.868 52.037 0.003 0.000 0.728 113 A CB -0.935 18.055 19.000 -0.016 0.000 0.814 113 A HN 1.363 nan 8.150 nan 0.000 0.464 114 A N 0.550 123.296 122.820 -0.123 0.000 2.561 114 A HA 0.298 4.605 4.320 -0.021 0.000 0.234 114 A C 0.554 178.007 177.584 -0.219 0.000 1.055 114 A CA 0.205 52.043 52.037 -0.331 0.000 0.756 114 A CB -0.092 18.402 19.000 -0.844 0.000 0.986 114 A HN 0.537 nan 8.150 nan 0.000 0.505 115 K N 1.482 121.772 120.400 -0.183 0.000 2.202 115 K HA 0.260 4.568 4.320 -0.021 0.000 0.264 115 K C -0.147 176.502 176.600 0.082 0.000 1.010 115 K CA -0.237 56.033 56.287 -0.028 0.000 0.940 115 K CB 0.442 32.926 32.500 -0.026 0.000 0.983 115 K HN 0.650 nan 8.250 nan 0.000 0.475 116 T N 2.621 117.289 114.554 0.191 0.000 2.916 116 T HA 0.112 4.450 4.350 -0.021 0.000 0.303 116 T C -0.755 174.086 174.700 0.235 0.000 1.025 116 T CA 0.190 62.470 62.100 0.300 0.000 1.142 116 T CB 0.577 69.569 68.868 0.206 0.000 0.947 116 T HN 0.582 nan 8.240 nan 0.000 0.544 117 T N 6.210 120.956 114.554 0.319 0.000 3.011 117 T HA 0.414 4.752 4.350 -0.021 0.000 0.303 117 T C -2.571 172.277 174.700 0.247 0.000 0.997 117 T CA -1.145 61.086 62.100 0.219 0.000 1.007 117 T CB 1.939 70.897 68.868 0.151 0.000 1.017 117 T HN 0.331 nan 8.240 nan 0.000 0.443 118 P HA 0.309 nan 4.420 nan 0.000 0.273 118 P C -2.762 174.564 177.300 0.043 0.000 1.250 118 P CA -1.307 61.886 63.100 0.155 0.000 0.793 118 P CB -0.139 31.632 31.700 0.119 0.000 1.011 119 P HA 0.216 nan 4.420 nan 0.000 0.285 119 P C -0.819 176.430 177.300 -0.085 0.000 1.269 119 P CA -0.510 62.572 63.100 -0.031 0.000 0.844 119 P CB 0.981 32.602 31.700 -0.131 0.000 1.094 120 S N 0.278 115.893 115.700 -0.141 0.000 2.433 120 S HA 0.397 4.855 4.470 -0.021 0.000 0.310 120 S C -0.104 174.164 174.600 -0.552 0.000 1.097 120 S CA -0.576 57.417 58.200 -0.345 0.000 1.103 120 S CB 0.693 63.681 63.200 -0.352 0.000 0.992 120 S HN 0.185 nan 8.310 nan 0.000 0.469 121 V N 4.672 124.273 119.914 -0.523 0.000 2.370 121 V HA 0.462 4.570 4.120 -0.021 0.000 0.283 121 V C -1.330 174.515 176.094 -0.415 0.000 1.023 121 V CA -0.638 61.424 62.300 -0.398 0.000 0.857 121 V CB 0.440 32.142 31.823 -0.202 0.000 0.985 121 V HN 0.778 nan 8.190 nan 0.000 0.443 122 Y N 4.928 125.242 120.300 0.022 0.000 2.376 122 Y HA 0.573 5.108 4.550 -0.024 0.000 0.340 122 Y C -2.435 173.490 175.900 0.043 0.000 0.965 122 Y CA -3.306 54.814 58.100 0.032 0.000 1.078 122 Y CB 1.675 40.155 38.460 0.034 0.000 1.193 122 Y HN 0.451 nan 8.280 nan 0.000 0.452 123 P HA 0.267 nan 4.420 nan 0.000 0.275 123 P C -0.773 176.614 177.300 0.146 0.000 1.228 123 P CA -0.142 63.055 63.100 0.162 0.000 0.786 123 P CB 0.770 32.560 31.700 0.150 0.000 0.927 124 L N 1.777 123.072 121.223 0.121 0.000 2.433 124 L HA 0.533 4.860 4.340 -0.021 0.000 0.256 124 L C 0.246 177.123 176.870 0.011 0.000 1.063 124 L CA -0.692 54.194 54.840 0.075 0.000 0.922 124 L CB 0.936 43.044 42.059 0.083 0.000 1.238 124 L HN 0.377 nan 8.230 nan 0.000 0.466 125 A N 4.086 126.922 122.820 0.027 0.000 2.286 125 A HA 0.841 5.148 4.320 -0.021 0.000 0.286 125 A C -2.219 175.373 177.584 0.014 0.000 1.097 125 A CA -1.069 50.965 52.037 -0.005 0.000 0.821 125 A CB 0.164 19.266 19.000 0.170 0.000 1.076 125 A HN 0.380 nan 8.150 nan 0.000 0.490 126 P HA 0.283 nan 4.420 nan 0.000 0.276 126 P C 0.375 177.724 177.300 0.083 0.000 1.244 126 P CA 0.036 63.161 63.100 0.042 0.000 0.801 126 P CB 0.501 32.228 31.700 0.046 0.000 1.006 127 G N 0.725 109.558 108.800 0.055 0.000 2.391 127 G HA2 0.005 3.953 3.960 -0.021 0.000 0.234 127 G HA3 0.005 3.953 3.960 -0.021 0.000 0.234 127 G C 0.159 175.098 174.900 0.065 0.000 1.284 127 G CA -0.443 44.687 45.100 0.051 0.000 0.873 127 G HN 0.650 nan 8.290 nan 0.000 0.549 128 C N 1.528 120.862 119.300 0.056 0.000 2.592 128 C HA 0.418 4.865 4.460 -0.021 0.000 0.408 128 C C 1.528 176.543 174.990 0.042 0.000 1.436 128 C CA 0.490 59.539 59.018 0.052 0.000 1.595 128 C CB -1.019 26.743 27.740 0.038 0.000 2.487 128 C HN 1.534 nan 8.230 nan 0.000 0.610 129 G N 4.668 113.494 108.800 0.045 0.000 2.261 129 G HA2 -0.047 3.901 3.960 -0.021 0.000 0.220 129 G HA3 -0.047 3.901 3.960 -0.021 0.000 0.220 129 G C -0.101 174.819 174.900 0.033 0.000 0.572 129 G CA 0.731 45.851 45.100 0.034 0.000 1.011 129 G HN 1.190 nan 8.290 nan 0.000 0.328 130 D N -1.731 118.693 120.400 0.039 0.000 4.009 130 D HA 0.032 4.659 4.640 -0.021 0.000 0.329 130 D C 0.467 176.789 176.300 0.037 0.000 0.558 130 D CA 0.550 54.569 54.000 0.032 0.000 0.776 130 D CB -1.004 39.813 40.800 0.028 0.000 1.651 130 D HN 1.162 nan 8.370 nan 0.000 0.171 131 T N -1.504 113.081 114.554 0.052 0.000 2.963 131 T HA 0.646 4.984 4.350 -0.021 0.000 0.328 131 T C -0.246 174.494 174.700 0.067 0.000 1.048 131 T CA -0.398 61.737 62.100 0.058 0.000 1.033 131 T CB 1.380 70.293 68.868 0.075 0.000 1.010 131 T HN -0.032 nan 8.240 nan 0.000 0.469 132 T N 1.662 116.245 114.554 0.048 0.000 3.948 132 T HA 0.389 4.727 4.350 -0.021 0.000 0.303 132 T C 1.275 175.996 174.700 0.034 0.000 0.942 132 T CA -0.274 61.854 62.100 0.046 0.000 1.028 132 T CB 0.221 69.111 68.868 0.036 0.000 1.154 132 T HN 0.832 nan 8.240 nan 0.000 0.471 133 G N 2.206 111.024 108.800 0.031 0.000 2.597 133 G HA2 0.205 4.153 3.960 -0.021 0.000 0.194 133 G HA3 0.205 4.153 3.960 -0.021 0.000 0.194 133 G C 1.438 176.352 174.900 0.023 0.000 1.625 133 G CA 0.512 45.626 45.100 0.022 0.000 1.050 133 G HN 0.458 nan 8.290 nan 0.000 0.531 134 S N -1.580 114.131 115.700 0.018 0.000 2.470 134 S HA 0.216 4.674 4.470 -0.021 0.000 0.222 134 S C 0.920 175.532 174.600 0.020 0.000 1.024 134 S CA 0.773 58.983 58.200 0.017 0.000 0.931 134 S CB -0.115 63.092 63.200 0.012 0.000 0.791 134 S HN 1.035 nan 8.310 nan 0.000 0.513 135 S N 0.546 116.257 115.700 0.017 0.000 2.536 135 S HA 0.779 5.237 4.470 -0.021 0.000 0.287 135 S C -0.804 173.804 174.600 0.013 0.000 1.101 135 S CA -0.784 57.424 58.200 0.013 0.000 0.950 135 S CB 1.845 65.045 63.200 -0.001 0.000 1.056 135 S HN 0.118 nan 8.310 nan 0.000 0.481 136 V N 1.768 121.690 119.914 0.014 0.000 2.834 136 V HA 0.710 4.817 4.120 -0.021 0.000 0.313 136 V C -0.093 175.951 176.094 -0.084 0.000 1.060 136 V CA -0.516 61.784 62.300 -0.000 0.000 0.989 136 V CB 2.058 33.928 31.823 0.078 0.000 1.041 136 V HN 1.064 nan 8.190 nan 0.000 0.459 137 T N 4.779 119.258 114.554 -0.125 0.000 2.906 137 T HA 0.521 4.859 4.350 -0.021 0.000 0.302 137 T C -0.732 173.816 174.700 -0.254 0.000 1.002 137 T CA -0.396 61.601 62.100 -0.172 0.000 0.988 137 T CB 0.826 69.637 68.868 -0.095 0.000 0.972 137 T HN 0.171 nan 8.240 nan 0.000 0.447 138 L N 2.129 123.126 121.223 -0.377 0.000 2.416 138 L HA 0.962 5.289 4.340 -0.021 0.000 0.263 138 L C 0.962 177.697 176.870 -0.226 0.000 1.065 138 L CA -0.253 54.349 54.840 -0.397 0.000 0.798 138 L CB 0.896 42.611 42.059 -0.573 0.000 1.267 138 L HN 0.837 nan 8.230 nan 0.000 0.467 139 G N -1.216 107.580 108.800 -0.006 0.000 2.649 139 G HA2 0.532 4.480 3.960 -0.021 0.000 0.290 139 G HA3 0.532 4.480 3.960 -0.021 0.000 0.290 139 G C -2.165 172.994 174.900 0.431 0.000 1.426 139 G CA -0.309 44.937 45.100 0.244 0.000 0.794 139 G HN 0.658 nan 8.290 nan 0.000 0.483 140 c N -0.046 118.799 118.600 0.409 0.000 2.782 140 c HA 0.776 5.334 4.570 -0.021 0.000 0.328 140 c C -1.385 172.797 174.090 0.153 0.000 1.145 140 c CA -0.645 55.807 56.329 0.205 0.000 1.358 140 c CB 0.752 43.236 42.510 -0.043 0.000 1.841 140 c HN 0.923 nan 8.230 nan 0.000 0.477 141 L N 6.335 127.635 121.223 0.128 0.000 2.349 141 L HA 0.815 5.143 4.340 -0.021 0.000 0.278 141 L C -1.007 175.906 176.870 0.071 0.000 0.996 141 L CA -0.048 54.874 54.840 0.138 0.000 0.825 141 L CB 1.723 43.905 42.059 0.204 0.000 1.243 141 L HN 0.490 nan 8.230 nan 0.000 0.412 142 V N 5.296 125.253 119.914 0.072 0.000 2.384 142 V HA 0.687 4.795 4.120 -0.021 0.000 0.287 142 V C -0.361 175.829 176.094 0.161 0.000 1.020 142 V CA -0.528 61.800 62.300 0.046 0.000 0.850 142 V CB 1.213 33.053 31.823 0.028 0.000 0.987 142 V HN 0.870 nan 8.190 nan 0.000 0.436 143 K N 2.404 122.865 120.400 0.101 0.000 2.536 143 K HA 0.850 5.158 4.320 -0.021 0.000 0.269 143 K C 0.419 177.064 176.600 0.075 0.000 0.965 143 K CA -0.267 56.089 56.287 0.114 0.000 0.860 143 K CB 1.983 34.555 32.500 0.119 0.000 1.423 143 K HN 0.952 nan 8.250 nan 0.000 0.438 144 G N -0.037 108.770 108.800 0.012 0.000 2.176 144 G HA2 -0.291 3.657 3.960 -0.021 0.000 0.253 144 G HA3 -0.291 3.657 3.960 -0.021 0.000 0.253 144 G C -0.296 174.623 174.900 0.033 0.000 0.979 144 G CA 0.677 45.782 45.100 0.008 0.000 0.641 144 G HN 0.879 nan 8.290 nan 0.000 0.530 145 Y N -1.042 119.263 120.300 0.008 0.000 2.326 145 Y HA 0.821 5.363 4.550 -0.015 0.000 0.324 145 Y C -0.224 175.812 175.900 0.228 0.000 1.291 145 Y CA -1.851 56.222 58.100 -0.044 0.000 1.348 145 Y CB 0.985 39.196 38.460 -0.416 0.000 1.294 145 Y HN 0.654 nan 8.280 nan 0.000 0.525 146 F N 2.359 122.499 119.950 0.318 0.000 2.714 146 F HA 0.437 4.956 4.527 -0.013 0.000 0.313 146 F C -3.072 173.020 175.800 0.487 0.000 1.104 146 F CA -1.982 56.257 58.000 0.397 0.000 1.005 146 F CB 1.533 40.618 39.000 0.143 0.000 1.268 146 F HN 0.499 nan 8.300 nan 0.000 0.449 147 P HA 0.154 nan 4.420 nan 0.000 0.279 147 P C -0.655 176.647 177.300 0.003 0.000 1.282 147 P CA -0.108 62.562 63.100 -0.717 0.000 0.788 147 P CB 0.828 32.179 31.700 -0.582 0.000 1.139 148 E N -0.280 119.843 120.200 -0.130 0.000 2.422 148 E HA 0.129 4.466 4.350 -0.021 0.000 0.260 148 E C -0.175 176.400 176.600 -0.040 0.000 1.108 148 E CA 0.747 57.049 56.400 -0.163 0.000 0.943 148 E CB -0.076 29.391 29.700 -0.389 0.000 0.961 148 E HN 0.540 nan 8.360 nan 0.000 0.443 149 S N 0.026 115.697 115.700 -0.047 0.000 3.634 149 S HA -0.066 4.391 4.470 -0.021 0.000 0.830 149 S C -0.999 173.564 174.600 -0.063 0.000 0.425 149 S CA 0.234 58.395 58.200 -0.064 0.000 1.429 149 S CB -1.496 61.659 63.200 -0.074 0.000 0.843 149 S HN 0.486 nan 8.310 nan 0.000 1.111 150 V N 1.827 121.653 119.914 -0.146 0.000 2.876 150 V HA 0.975 5.082 4.120 -0.021 0.000 0.312 150 V C 0.155 176.154 176.094 -0.159 0.000 1.085 150 V CA -0.539 61.633 62.300 -0.213 0.000 0.945 150 V CB 2.088 33.575 31.823 -0.559 0.000 1.017 150 V HN 0.646 nan 8.190 nan 0.000 0.428 151 T N 3.245 117.714 114.554 -0.141 0.000 2.791 151 T HA 0.598 4.936 4.350 -0.021 0.000 0.288 151 T C -0.669 173.945 174.700 -0.144 0.000 0.999 151 T CA -0.283 61.746 62.100 -0.118 0.000 0.952 151 T CB 1.280 70.094 68.868 -0.091 0.000 0.938 151 T HN 1.063 nan 8.240 nan 0.000 0.444 152 V N 5.061 124.884 119.914 -0.151 0.000 2.540 152 V HA 0.889 4.997 4.120 -0.021 0.000 0.302 152 V C -0.408 175.551 176.094 -0.224 0.000 1.035 152 V CA -0.242 61.924 62.300 -0.223 0.000 0.873 152 V CB 1.678 33.351 31.823 -0.249 0.000 0.992 152 V HN 1.053 nan 8.190 nan 0.000 0.428 153 T N 2.376 116.763 114.554 -0.279 0.000 2.903 153 T HA 0.608 4.946 4.350 -0.021 0.000 0.299 153 T C -1.304 173.229 174.700 -0.278 0.000 1.093 153 T CA -0.583 61.406 62.100 -0.186 0.000 1.002 153 T CB 1.518 70.342 68.868 -0.074 0.000 1.127 153 T HN 0.661 nan 8.240 nan 0.000 0.488 154 W N 1.924 123.213 121.300 -0.019 0.000 2.314 154 W HA 0.529 5.176 4.660 -0.021 0.000 0.310 154 W C 0.268 176.783 176.519 -0.007 0.000 1.075 154 W CA -0.224 57.113 57.345 -0.014 0.000 1.253 154 W CB 0.501 29.949 29.460 -0.020 0.000 1.238 154 W HN 0.816 nan 8.180 nan 0.000 0.440 155 N N 2.269 121.084 118.700 0.192 0.000 2.727 155 N HA -0.234 4.493 4.740 -0.021 0.000 0.251 155 N C 0.388 175.942 175.510 0.075 0.000 1.040 155 N CA 1.551 54.677 53.050 0.126 0.000 0.712 155 N CB -1.637 36.935 38.487 0.143 0.000 0.912 155 N HN 0.655 nan 8.380 nan 0.000 0.545 156 S N -2.916 112.805 115.700 0.035 0.000 3.447 156 S HA -0.132 4.325 4.470 -0.021 0.000 0.371 156 S C 1.544 176.158 174.600 0.024 0.000 0.951 156 S CA 1.645 59.852 58.200 0.013 0.000 1.269 156 S CB -1.691 61.514 63.200 0.010 0.000 0.919 156 S HN 2.023 nan 8.310 nan 0.000 0.516 157 G N 0.104 108.926 108.800 0.037 0.000 2.320 157 G HA2 -0.394 3.553 3.960 -0.021 0.000 0.242 157 G HA3 -0.394 3.553 3.960 -0.021 0.000 0.242 157 G C 1.190 176.120 174.900 0.050 0.000 1.033 157 G CA 1.284 46.407 45.100 0.038 0.000 0.620 157 G HN 1.832 nan 8.290 nan 0.000 0.517 158 S N -0.045 115.688 115.700 0.055 0.000 2.369 158 S HA -0.010 4.448 4.470 -0.021 0.000 0.225 158 S C 1.353 175.986 174.600 0.055 0.000 1.043 158 S CA 1.567 59.798 58.200 0.052 0.000 1.074 158 S CB -0.263 62.971 63.200 0.057 0.000 0.962 158 S HN 0.648 nan 8.310 nan 0.000 0.433 159 L N 1.800 123.076 121.223 0.087 0.000 2.315 159 L HA 0.220 4.548 4.340 -0.021 0.000 0.283 159 L C 1.036 177.948 176.870 0.071 0.000 1.089 159 L CA 0.072 54.953 54.840 0.069 0.000 0.833 159 L CB 1.360 43.473 42.059 0.090 0.000 1.170 159 L HN 0.510 nan 8.230 nan 0.000 0.442 160 S N -0.303 115.407 115.700 0.017 0.000 2.727 160 S HA 0.054 4.511 4.470 -0.021 0.000 0.249 160 S C 0.713 175.284 174.600 -0.048 0.000 1.079 160 S CA -0.244 57.958 58.200 0.003 0.000 0.912 160 S CB 0.465 63.665 63.200 0.001 0.000 0.861 160 S HN 0.458 nan 8.310 nan 0.000 0.484 161 S N 1.387 117.052 115.700 -0.057 0.000 2.565 161 S HA 0.523 4.981 4.470 -0.021 0.000 0.274 161 S C 0.182 174.710 174.600 -0.120 0.000 1.309 161 S CA 0.399 58.550 58.200 -0.082 0.000 1.043 161 S CB -0.001 63.166 63.200 -0.055 0.000 0.939 161 S HN 0.901 nan 8.310 nan 0.000 0.504 162 S N 0.232 115.840 115.700 -0.153 0.000 3.787 162 S HA -0.132 4.326 4.470 -0.021 0.000 0.321 162 S C -0.370 174.084 174.600 -0.243 0.000 1.119 162 S CA 0.692 58.794 58.200 -0.164 0.000 0.918 162 S CB -2.582 60.554 63.200 -0.107 0.000 0.913 162 S HN 1.636 nan 8.310 nan 0.000 0.506 163 V N -0.361 119.344 119.914 -0.350 0.000 2.914 163 V HA 0.867 4.974 4.120 -0.021 0.000 0.314 163 V C -0.652 175.138 176.094 -0.507 0.000 1.084 163 V CA -0.721 61.395 62.300 -0.307 0.000 0.963 163 V CB 2.111 33.846 31.823 -0.147 0.000 1.025 163 V HN 0.418 nan 8.190 nan 0.000 0.432 164 H N 3.549 122.588 119.070 -0.052 0.000 2.934 164 H HA 0.735 5.278 4.556 -0.021 0.000 0.340 164 H C -0.282 174.907 175.328 -0.232 0.000 1.008 164 H CA 0.144 56.061 56.048 -0.219 0.000 1.317 164 H CB 1.896 31.466 29.762 -0.320 0.000 1.670 164 H HN 1.125 nan 8.280 nan 0.000 0.516 165 A N 3.660 126.380 122.820 -0.166 0.000 2.312 165 A HA 0.689 4.997 4.320 -0.021 0.000 0.326 165 A C -1.031 176.396 177.584 -0.261 0.000 1.172 165 A CA -0.463 51.552 52.037 -0.037 0.000 0.821 165 A CB 0.572 19.585 19.000 0.022 0.000 1.166 165 A HN 0.413 nan 8.150 nan 0.000 0.493 166 F N 1.008 121.022 119.950 0.108 0.000 2.492 166 F HA 0.523 5.039 4.527 -0.019 0.000 0.327 166 F C -2.068 173.774 175.800 0.070 0.000 1.079 166 F CA -2.295 55.756 58.000 0.086 0.000 0.967 166 F CB 1.170 40.219 39.000 0.081 0.000 1.169 166 F HN 0.309 nan 8.300 nan 0.000 0.472 167 P HA 0.160 nan 4.420 nan 0.000 0.263 167 P C -0.681 176.710 177.300 0.152 0.000 1.195 167 P CA -0.086 63.096 63.100 0.136 0.000 0.762 167 P CB 0.370 32.139 31.700 0.114 0.000 0.799 168 A N 4.237 127.122 122.820 0.108 0.000 2.492 168 A HA 0.285 4.593 4.320 -0.021 0.000 0.236 168 A C -0.273 177.422 177.584 0.184 0.000 1.078 168 A CA 0.317 52.430 52.037 0.126 0.000 0.773 168 A CB -0.148 18.847 19.000 -0.008 0.000 1.023 168 A HN 0.499 nan 8.150 nan 0.000 0.504 169 L N 1.868 123.246 121.223 0.257 0.000 2.381 169 L HA 0.365 4.693 4.340 -0.021 0.000 0.268 169 L C -0.657 176.359 176.870 0.243 0.000 0.997 169 L CA -0.473 54.506 54.840 0.230 0.000 0.818 169 L CB 1.664 43.794 42.059 0.118 0.000 1.310 169 L HN 0.667 nan 8.230 nan 0.000 0.416 170 L N 4.695 125.982 121.223 0.108 0.000 2.264 170 L HA 0.374 4.702 4.340 -0.021 0.000 0.287 170 L C -0.374 176.418 176.870 -0.131 0.000 1.039 170 L CA 0.041 54.745 54.840 -0.227 0.000 0.829 170 L CB 1.201 43.087 42.059 -0.289 0.000 1.211 170 L HN 0.768 nan 8.230 nan 0.000 0.427 171 Q N 4.203 123.917 119.800 -0.144 0.000 2.381 171 Q HA 0.268 4.595 4.340 -0.021 0.000 0.263 171 Q C -0.070 175.860 176.000 -0.116 0.000 1.030 171 Q CA -0.135 55.613 55.803 -0.093 0.000 0.772 171 Q CB 0.973 29.678 28.738 -0.056 0.000 1.232 171 Q HN 0.833 nan 8.270 nan 0.000 0.476 172 S N 2.123 117.759 115.700 -0.107 0.000 3.527 172 S HA -0.202 4.256 4.470 -0.021 0.000 0.409 172 S C 0.740 175.244 174.600 -0.160 0.000 0.900 172 S CA 0.821 58.954 58.200 -0.111 0.000 1.320 172 S CB -2.379 60.769 63.200 -0.086 0.000 0.915 172 S HN 1.714 nan 8.310 nan 0.000 0.575 173 G N -0.318 108.364 108.800 -0.197 0.000 2.296 173 G HA2 -0.128 3.820 3.960 -0.021 0.000 0.282 173 G HA3 -0.128 3.820 3.960 -0.021 0.000 0.282 173 G C -0.138 174.564 174.900 -0.329 0.000 1.014 173 G CA 0.683 45.606 45.100 -0.294 0.000 0.812 173 G HN 1.558 nan 8.290 nan 0.000 0.508 174 L N -1.535 119.521 121.223 -0.279 0.000 2.472 174 L HA 0.688 5.016 4.340 -0.021 0.000 0.260 174 L C -0.776 175.887 176.870 -0.346 0.000 0.963 174 L CA -1.685 53.015 54.840 -0.233 0.000 0.829 174 L CB 1.616 43.586 42.059 -0.147 0.000 1.348 174 L HN 0.081 nan 8.230 nan 0.000 0.408 175 Y N 0.968 121.090 120.300 -0.296 0.000 2.334 175 Y HA 0.697 5.239 4.550 -0.013 0.000 0.328 175 Y C 0.383 175.956 175.900 -0.545 0.000 1.130 175 Y CA -0.435 57.345 58.100 -0.534 0.000 1.163 175 Y CB 2.048 39.891 38.460 -1.029 0.000 1.207 175 Y HN 0.445 nan 8.280 nan 0.000 0.471 176 T N 5.534 120.071 114.554 -0.028 0.000 2.861 176 T HA 0.616 4.954 4.350 -0.021 0.000 0.287 176 T C -0.958 173.832 174.700 0.149 0.000 1.003 176 T CA -0.738 61.393 62.100 0.051 0.000 0.977 176 T CB 1.127 70.027 68.868 0.053 0.000 0.996 176 T HN 0.522 nan 8.240 nan 0.000 0.448 177 M N 2.889 122.618 119.600 0.214 0.000 2.520 177 M HA 0.639 5.107 4.480 -0.021 0.000 0.280 177 M C -1.642 174.775 176.300 0.194 0.000 1.232 177 M CA -0.506 54.930 55.300 0.226 0.000 0.892 177 M CB 2.108 34.882 32.600 0.290 0.000 1.728 177 M HN 0.772 nan 8.290 nan 0.000 0.475 178 S N 1.594 117.430 115.700 0.227 0.000 2.638 178 S HA 0.889 5.347 4.470 -0.021 0.000 0.274 178 S C -1.091 173.764 174.600 0.425 0.000 1.157 178 S CA -0.710 57.634 58.200 0.241 0.000 0.826 178 S CB 2.014 65.293 63.200 0.132 0.000 1.139 178 S HN 0.900 nan 8.310 nan 0.000 0.474 179 S N 0.407 116.364 115.700 0.428 0.000 2.533 179 S HA 0.775 5.232 4.470 -0.021 0.000 0.271 179 S C -1.093 173.881 174.600 0.623 0.000 1.143 179 S CA -0.240 58.301 58.200 0.568 0.000 0.891 179 S CB 1.307 64.793 63.200 0.478 0.000 1.105 179 S HN 1.631 nan 8.310 nan 0.000 0.468 180 S N 2.033 118.036 115.700 0.505 0.000 2.600 180 S HA 0.879 5.337 4.470 -0.021 0.000 0.300 180 S C -1.009 173.507 174.600 -0.141 0.000 1.087 180 S CA -0.775 57.546 58.200 0.203 0.000 0.965 180 S CB 1.587 64.916 63.200 0.215 0.000 1.089 180 S HN 1.356 nan 8.310 nan 0.000 0.496 181 V N 1.552 121.165 119.914 -0.503 0.000 2.668 181 V HA 0.661 4.768 4.120 -0.021 0.000 0.304 181 V C -1.124 174.722 176.094 -0.415 0.000 1.071 181 V CA -0.087 61.810 62.300 -0.671 0.000 0.894 181 V CB 2.009 32.972 31.823 -1.433 0.000 1.008 181 V HN 1.132 nan 8.190 nan 0.000 0.425 182 T N 6.622 121.027 114.554 -0.249 0.000 2.771 182 T HA 0.721 5.059 4.350 -0.021 0.000 0.281 182 T C -0.371 174.249 174.700 -0.133 0.000 0.982 182 T CA -0.248 61.757 62.100 -0.157 0.000 0.978 182 T CB 1.317 70.144 68.868 -0.069 0.000 0.930 182 T HN 1.127 nan 8.240 nan 0.000 0.447 183 V N 1.157 121.007 119.914 -0.105 0.000 3.141 183 V HA 0.851 4.958 4.120 -0.021 0.000 0.312 183 V C -2.863 173.225 176.094 -0.009 0.000 1.157 183 V CA -3.127 59.141 62.300 -0.054 0.000 1.041 183 V CB 1.942 33.739 31.823 -0.043 0.000 1.071 183 V HN 0.561 nan 8.190 nan 0.000 0.441 184 P HA 0.173 nan 4.420 nan 0.000 0.275 184 P C 0.929 178.262 177.300 0.056 0.000 1.228 184 P CA 0.483 63.599 63.100 0.026 0.000 0.786 184 P CB 1.463 33.175 31.700 0.021 0.000 0.927 185 S N 1.519 117.254 115.700 0.058 0.000 2.423 185 S HA -0.192 4.265 4.470 -0.021 0.000 0.238 185 S C 1.716 176.366 174.600 0.083 0.000 1.028 185 S CA 1.788 60.039 58.200 0.084 0.000 1.000 185 S CB -1.487 61.750 63.200 0.062 0.000 0.797 185 S HN 0.531 nan 8.310 nan 0.000 0.487 186 S N 1.781 117.515 115.700 0.056 0.000 2.387 186 S HA -0.075 4.383 4.470 -0.021 0.000 0.226 186 S C 2.059 176.691 174.600 0.053 0.000 1.026 186 S CA 1.372 59.596 58.200 0.041 0.000 0.972 186 S CB -1.079 62.137 63.200 0.027 0.000 0.814 186 S HN 0.706 nan 8.310 nan 0.000 0.477 187 T N 0.504 115.104 114.554 0.078 0.000 2.607 187 T HA -0.158 4.180 4.350 -0.021 0.000 0.267 187 T C 0.401 175.196 174.700 0.157 0.000 1.049 187 T CA 1.184 63.345 62.100 0.101 0.000 1.162 187 T CB -0.264 68.665 68.868 0.102 0.000 0.863 187 T HN 0.573 nan 8.240 nan 0.000 0.424 188 W N 3.438 124.736 121.300 -0.004 0.000 2.449 188 W HA 0.404 5.052 4.660 -0.020 0.000 0.331 188 W C -2.063 174.459 176.519 0.005 0.000 1.119 188 W CA -2.383 54.963 57.345 0.002 0.000 1.240 188 W CB 1.115 30.573 29.460 -0.003 0.000 1.251 188 W HN -0.064 nan 8.180 nan 0.000 0.576 189 P HA 0.026 nan 4.420 nan 0.000 0.255 189 P C 0.821 177.852 177.300 -0.450 0.000 1.248 189 P CA 0.537 62.844 63.100 -1.323 0.000 0.807 189 P CB 0.639 31.380 31.700 -1.599 0.000 1.150 190 S N 0.519 116.086 115.700 -0.222 0.000 2.426 190 S HA -0.162 4.296 4.470 -0.021 0.000 0.220 190 S C 1.075 175.657 174.600 -0.030 0.000 1.040 190 S CA 0.981 59.121 58.200 -0.100 0.000 1.094 190 S CB -0.862 62.308 63.200 -0.050 0.000 1.072 190 S HN 0.367 nan 8.310 nan 0.000 0.415 191 Q N 1.500 121.319 119.800 0.031 0.000 2.330 191 Q HA 0.129 4.457 4.340 -0.021 0.000 0.279 191 Q C -0.401 175.681 176.000 0.137 0.000 1.024 191 Q CA 0.182 56.031 55.803 0.076 0.000 0.900 191 Q CB 0.338 29.129 28.738 0.088 0.000 1.221 191 Q HN 0.233 nan 8.270 nan 0.000 0.396 192 T N 2.135 116.763 114.554 0.123 0.000 2.870 192 T HA 0.201 4.539 4.350 -0.021 0.000 0.300 192 T C -0.442 174.379 174.700 0.202 0.000 0.989 192 T CA -0.224 61.976 62.100 0.166 0.000 1.139 192 T CB 0.434 69.372 68.868 0.117 0.000 0.920 192 T HN 0.238 nan 8.240 nan 0.000 0.537 193 V N 4.865 124.942 119.914 0.271 0.000 2.349 193 V HA 0.362 4.469 4.120 -0.021 0.000 0.284 193 V C 0.266 176.518 176.094 0.262 0.000 1.014 193 V CA -0.632 61.810 62.300 0.238 0.000 0.826 193 V CB 1.803 33.724 31.823 0.164 0.000 1.009 193 V HN 0.951 nan 8.190 nan 0.000 0.431 194 T N 3.483 118.182 114.554 0.242 0.000 2.918 194 T HA 0.366 4.704 4.350 -0.021 0.000 0.286 194 T C -0.521 174.274 174.700 0.159 0.000 1.026 194 T CA -0.328 61.883 62.100 0.185 0.000 1.031 194 T CB 1.618 70.546 68.868 0.102 0.000 1.046 194 T HN 0.736 nan 8.240 nan 0.000 0.479 195 c N 3.039 121.619 118.600 -0.034 0.000 2.281 195 c HA 0.675 5.233 4.570 -0.021 0.000 0.323 195 c C 0.140 174.048 174.090 -0.305 0.000 1.270 195 c CA -0.514 55.558 56.329 -0.428 0.000 1.559 195 c CB -1.080 41.076 42.510 -0.590 0.000 2.239 195 c HN 0.831 nan 8.230 nan 0.000 0.488 196 S N 4.364 119.873 115.700 -0.319 0.000 2.457 196 S HA 0.642 5.100 4.470 -0.021 0.000 0.289 196 S C -0.483 173.977 174.600 -0.234 0.000 1.163 196 S CA -0.474 57.603 58.200 -0.206 0.000 1.078 196 S CB 1.258 64.373 63.200 -0.141 0.000 0.987 196 S HN 0.724 nan 8.310 nan 0.000 0.482 197 V N 2.376 122.182 119.914 -0.180 0.000 2.577 197 V HA 0.803 4.911 4.120 -0.021 0.000 0.303 197 V C -0.313 175.704 176.094 -0.128 0.000 1.042 197 V CA -0.663 61.532 62.300 -0.176 0.000 0.872 197 V CB 1.598 33.306 31.823 -0.190 0.000 0.998 197 V HN 0.961 nan 8.190 nan 0.000 0.423 198 A N 2.951 125.699 122.820 -0.120 0.000 2.356 198 A HA 0.785 5.093 4.320 -0.021 0.000 0.310 198 A C -1.271 176.281 177.584 -0.053 0.000 1.075 198 A CA -0.493 51.498 52.037 -0.077 0.000 0.746 198 A CB 1.092 20.049 19.000 -0.072 0.000 1.221 198 A HN 0.995 nan 8.150 nan 0.000 0.443 199 H N 3.884 122.864 119.070 -0.151 0.000 2.786 199 H HA 0.469 5.013 4.556 -0.019 0.000 0.284 199 H C -2.442 172.832 175.328 -0.090 0.000 1.104 199 H CA -2.015 53.937 56.048 -0.161 0.000 1.339 199 H CB 1.592 31.254 29.762 -0.167 0.000 1.427 199 H HN 0.322 nan 8.280 nan 0.000 0.497 200 P HA -0.163 nan 4.420 nan 0.000 0.214 200 P C 1.199 178.327 177.300 -0.287 0.000 1.163 200 P CA 2.080 65.043 63.100 -0.228 0.000 0.883 200 P CB 0.128 31.724 31.700 -0.173 0.000 0.788 201 A N -0.478 122.064 122.820 -0.463 0.000 2.245 201 A HA -0.137 4.170 4.320 -0.021 0.000 0.217 201 A C 1.725 179.193 177.584 -0.194 0.000 1.171 201 A CA 2.061 53.907 52.037 -0.318 0.000 0.688 201 A CB -1.211 17.599 19.000 -0.316 0.000 0.781 201 A HN 0.372 nan 8.150 nan 0.000 0.479 202 S N -3.056 112.526 115.700 -0.197 0.000 3.053 202 S HA 0.293 4.750 4.470 -0.021 0.000 0.255 202 S C 0.252 174.850 174.600 -0.003 0.000 0.976 202 S CA 0.597 58.795 58.200 -0.004 0.000 1.159 202 S CB -0.607 62.697 63.200 0.173 0.000 1.110 202 S HN 0.579 nan 8.310 nan 0.000 0.633 203 S N 2.411 118.078 115.700 -0.054 0.000 3.231 203 S HA -0.106 4.352 4.470 -0.021 0.000 0.334 203 S C 0.152 174.749 174.600 -0.005 0.000 0.910 203 S CA 1.134 59.314 58.200 -0.034 0.000 1.342 203 S CB -1.808 61.376 63.200 -0.026 0.000 0.950 203 S HN 1.094 nan 8.310 nan 0.000 0.526 204 T N -0.598 113.960 114.554 0.007 0.000 2.881 204 T HA 0.650 4.987 4.350 -0.021 0.000 0.290 204 T C -0.488 174.209 174.700 -0.006 0.000 1.000 204 T CA -0.787 61.322 62.100 0.015 0.000 0.978 204 T CB 2.212 71.106 68.868 0.044 0.000 0.997 204 T HN 0.089 nan 8.240 nan 0.000 0.443 205 T N 2.614 117.156 114.554 -0.019 0.000 2.864 205 T HA 0.563 4.900 4.350 -0.021 0.000 0.299 205 T C -0.449 174.227 174.700 -0.039 0.000 1.011 205 T CA -0.470 61.609 62.100 -0.035 0.000 0.975 205 T CB 0.942 69.791 68.868 -0.032 0.000 0.962 205 T HN 0.619 nan 8.240 nan 0.000 0.448 206 V N 3.486 123.366 119.914 -0.058 0.000 2.581 206 V HA 0.565 4.673 4.120 -0.021 0.000 0.303 206 V C -0.604 175.449 176.094 -0.068 0.000 1.041 206 V CA -0.850 61.414 62.300 -0.060 0.000 0.907 206 V CB 2.075 33.851 31.823 -0.078 0.000 0.994 206 V HN 0.738 nan 8.190 nan 0.000 0.442 207 D N 3.428 123.800 120.400 -0.047 0.000 2.549 207 D HA 0.502 5.129 4.640 -0.021 0.000 0.251 207 D C -0.622 175.667 176.300 -0.019 0.000 1.153 207 D CA -0.509 53.466 54.000 -0.041 0.000 0.861 207 D CB 1.543 42.331 40.800 -0.021 0.000 1.207 207 D HN 0.269 nan 8.370 nan 0.000 0.543 208 K N 2.125 122.511 120.400 -0.024 0.000 2.450 208 K HA 0.284 4.592 4.320 -0.021 0.000 0.257 208 K C -0.025 176.611 176.600 0.060 0.000 0.953 208 K CA -0.691 55.606 56.287 0.018 0.000 0.844 208 K CB 2.029 34.535 32.500 0.010 0.000 1.103 208 K HN 0.371 nan 8.250 nan 0.000 0.429 209 K N 2.691 123.148 120.400 0.095 0.000 2.205 209 K HA 0.312 4.620 4.320 -0.021 0.000 0.279 209 K C -0.198 176.515 176.600 0.189 0.000 1.027 209 K CA -0.783 55.593 56.287 0.148 0.000 0.932 209 K CB 0.764 33.349 32.500 0.142 0.000 1.032 209 K HN 0.181 nan 8.250 nan 0.000 0.466 210 L N 3.392 124.762 121.223 0.244 0.000 2.342 210 L HA 0.222 4.550 4.340 -0.021 0.000 0.285 210 L C 0.146 177.301 176.870 0.475 0.000 1.095 210 L CA 0.493 55.492 54.840 0.264 0.000 0.843 210 L CB -0.144 41.975 42.059 0.100 0.000 1.201 210 L HN 0.839 nan 8.230 nan 0.000 0.445 211 E N 4.790 125.213 120.200 0.372 0.000 2.204 211 E HA 0.381 4.719 4.350 -0.021 0.000 0.276 211 E C -2.131 174.705 176.600 0.393 0.000 0.974 211 E CA -1.812 54.793 56.400 0.341 0.000 0.815 211 E CB 1.450 31.254 29.700 0.174 0.000 1.119 211 E HN 0.374 nan 8.360 nan 0.000 0.393 212 P HA -0.044 nan 4.420 nan 0.000 0.265 212 P C -0.642 176.745 177.300 0.145 0.000 1.193 212 P CA 0.318 63.529 63.100 0.184 0.000 0.765 212 P CB 0.523 32.098 31.700 -0.209 0.000 0.823 213 K N 0.000 120.503 120.400 0.171 0.000 2.780 213 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 213 K CA 0.000 56.350 56.287 0.106 0.000 0.838 213 K CB 0.000 32.561 32.500 0.102 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543