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 1xel_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.430 55.300 0.217 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 R N 1.146 121.692 120.500 0.076 0.000 2.229 2 R HA 0.680 5.016 4.340 -0.007 0.000 0.332 2 R C -1.189 175.125 176.300 0.022 0.000 0.989 2 R CA -0.596 55.539 56.100 0.057 0.000 0.842 2 R CB 1.877 32.209 30.300 0.054 0.000 1.119 2 R HN 0.466 nan 8.270 nan 0.000 0.456 3 V N 5.370 125.291 119.914 0.013 0.000 2.656 3 V HA 0.390 4.506 4.120 -0.007 0.000 0.307 3 V C -1.257 174.829 176.094 -0.014 0.000 1.051 3 V CA -1.130 61.161 62.300 -0.016 0.000 0.893 3 V CB 1.971 33.763 31.823 -0.052 0.000 0.999 3 V HN 0.590 nan 8.190 nan 0.000 0.426 4 L N 7.472 128.688 121.223 -0.012 0.000 2.264 4 L HA 0.640 4.976 4.340 -0.007 0.000 0.289 4 L C -0.598 176.282 176.870 0.017 0.000 1.044 4 L CA 0.276 55.111 54.840 -0.010 0.000 0.807 4 L CB 1.560 43.621 42.059 0.005 0.000 1.192 4 L HN 0.511 nan 8.230 nan 0.000 0.425 5 V N 4.651 124.590 119.914 0.042 0.000 2.293 5 V HA 0.326 4.442 4.120 -0.007 0.000 0.275 5 V C 0.454 176.641 176.094 0.155 0.000 1.021 5 V CA -0.364 62.005 62.300 0.116 0.000 0.815 5 V CB 0.941 32.858 31.823 0.155 0.000 1.025 5 V HN 0.912 nan 8.190 nan 0.000 0.448 6 T N 1.161 115.828 114.554 0.188 0.000 2.913 6 T HA 0.495 4.841 4.350 -0.007 0.000 0.297 6 T C 1.253 176.121 174.700 0.280 0.000 1.029 6 T CA 0.483 62.718 62.100 0.225 0.000 1.104 6 T CB 1.356 70.432 68.868 0.347 0.000 0.964 6 T HN 1.687 nan 8.240 nan 0.000 0.532 7 G N 1.442 110.370 108.800 0.212 0.000 2.168 7 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.257 7 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.257 7 G C 1.101 176.077 174.900 0.126 0.000 0.997 7 G CA 0.344 45.555 45.100 0.185 0.000 0.708 7 G HN 1.483 nan 8.290 nan 0.000 0.520 8 G N 0.369 109.250 108.800 0.136 0.000 2.479 8 G HA2 0.064 4.020 3.960 -0.007 0.000 0.220 8 G HA3 0.064 4.020 3.960 -0.007 0.000 0.220 8 G C 1.820 176.702 174.900 -0.031 0.000 1.115 8 G CA 1.797 46.930 45.100 0.055 0.000 0.757 8 G HN 1.588 nan 8.290 nan 0.000 0.560 9 S N -0.309 115.397 115.700 0.011 0.000 2.575 9 S HA 0.406 4.872 4.470 -0.007 0.000 0.215 9 S C 1.363 175.902 174.600 -0.103 0.000 0.966 9 S CA 0.160 58.314 58.200 -0.078 0.000 0.911 9 S CB 0.432 63.590 63.200 -0.069 0.000 0.780 9 S HN 0.452 nan 8.310 nan 0.000 0.514 10 G N 0.477 109.243 108.800 -0.057 0.000 2.535 10 G HA2 0.337 4.293 3.960 -0.007 0.000 0.282 10 G HA3 0.337 4.293 3.960 -0.007 0.000 0.282 10 G C 0.326 175.227 174.900 0.002 0.000 1.350 10 G CA -0.427 44.668 45.100 -0.008 0.000 1.039 10 G HN 0.143 nan 8.290 nan 0.000 0.509 11 Y N -0.027 120.233 120.300 -0.067 0.000 2.006 11 Y HA -0.194 4.352 4.550 -0.007 0.000 0.266 11 Y C 2.675 178.531 175.900 -0.074 0.000 1.133 11 Y CA 2.065 60.144 58.100 -0.035 0.000 1.098 11 Y CB -0.585 37.863 38.460 -0.021 0.000 0.969 11 Y HN 0.269 nan 8.280 nan 0.000 0.482 12 I N -0.012 120.267 120.570 -0.485 0.000 2.252 12 I HA -0.195 3.970 4.170 -0.007 0.000 0.245 12 I C 2.676 178.220 176.117 -0.954 0.000 1.102 12 I CA 1.309 62.140 61.300 -0.782 0.000 1.385 12 I CB -1.103 36.483 38.000 -0.690 0.000 1.064 12 I HN 0.393 nan 8.210 nan 0.000 0.414 13 G N 0.954 109.061 108.800 -1.155 0.000 2.418 13 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.217 13 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.217 13 G C 1.833 176.457 174.900 -0.460 0.000 1.158 13 G CA 1.157 45.586 45.100 -1.118 0.000 0.771 13 G HN 0.509 nan 8.290 nan 0.000 0.545 14 S N 0.628 116.139 115.700 -0.315 0.000 2.359 14 S HA -0.211 4.255 4.470 -0.007 0.000 0.224 14 S C 2.060 176.487 174.600 -0.289 0.000 1.035 14 S CA 1.830 59.865 58.200 -0.274 0.000 1.018 14 S CB -0.761 62.260 63.200 -0.299 0.000 0.876 14 S HN 0.531 nan 8.310 nan 0.000 0.448 15 H N 1.385 120.304 119.070 -0.253 0.000 2.389 15 H HA 0.070 4.622 4.556 -0.007 0.000 0.299 15 H C 2.458 177.700 175.328 -0.144 0.000 1.081 15 H CA 1.863 57.812 56.048 -0.165 0.000 1.345 15 H CB -0.765 28.874 29.762 -0.205 0.000 1.393 15 H HN 0.424 nan 8.280 nan 0.000 0.520 16 T N -0.603 113.879 114.554 -0.120 0.000 2.821 16 T HA -0.160 4.185 4.350 -0.007 0.000 0.267 16 T C 2.313 177.008 174.700 -0.008 0.000 1.046 16 T CA 1.207 63.269 62.100 -0.064 0.000 1.139 16 T CB -0.541 68.274 68.868 -0.089 0.000 0.871 16 T HN 0.462 nan 8.240 nan 0.000 0.454 17 C N 0.986 120.255 119.300 -0.052 0.000 2.429 17 C HA -0.026 4.429 4.460 -0.007 0.000 0.277 17 C C 2.832 177.811 174.990 -0.018 0.000 1.262 17 C CA 0.203 59.205 59.018 -0.027 0.000 1.733 17 C CB -1.167 26.533 27.740 -0.067 0.000 2.010 17 C HN 0.356 nan 8.230 nan 0.000 0.483 18 V N 0.687 120.574 119.914 -0.045 0.000 2.287 18 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 18 V C 2.632 178.751 176.094 0.041 0.000 1.053 18 V CA 1.896 64.183 62.300 -0.021 0.000 1.027 18 V CB -0.692 31.102 31.823 -0.047 0.000 0.646 18 V HN 0.536 nan 8.190 nan 0.000 0.447 19 Q N -0.584 119.255 119.800 0.066 0.000 2.119 19 Q HA -0.085 4.250 4.340 -0.007 0.000 0.201 19 Q C 2.233 178.299 176.000 0.110 0.000 0.972 19 Q CA 1.444 57.301 55.803 0.091 0.000 0.847 19 Q CB -0.476 28.320 28.738 0.097 0.000 0.903 19 Q HN 0.559 nan 8.270 nan 0.000 0.433 20 L N -0.063 121.224 121.223 0.108 0.000 2.017 20 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 20 L C 2.387 179.375 176.870 0.196 0.000 1.073 20 L CA 0.885 55.830 54.840 0.175 0.000 0.745 20 L CB -0.497 41.622 42.059 0.100 0.000 0.894 20 L HN 0.171 nan 8.230 nan 0.000 0.432 21 L N -0.877 120.406 121.223 0.100 0.000 2.046 21 L HA -0.248 4.088 4.340 -0.007 0.000 0.208 21 L C 2.668 179.567 176.870 0.048 0.000 1.077 21 L CA 1.263 56.141 54.840 0.064 0.000 0.747 21 L CB -0.567 41.508 42.059 0.025 0.000 0.896 21 L HN 0.336 nan 8.230 nan 0.000 0.432 22 Q N -0.249 119.584 119.800 0.055 0.000 2.226 22 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 22 Q C 1.255 177.272 176.000 0.027 0.000 0.975 22 Q CA 1.169 56.998 55.803 0.043 0.000 0.866 22 Q CB -0.173 28.600 28.738 0.058 0.000 0.915 22 Q HN 0.463 nan 8.270 nan 0.000 0.440 23 N N -0.935 117.791 118.700 0.043 0.000 2.336 23 N HA 0.070 4.806 4.740 -0.007 0.000 0.189 23 N C 0.332 175.715 175.510 -0.212 0.000 1.113 23 N CA 0.727 53.765 53.050 -0.020 0.000 0.858 23 N CB 0.904 39.447 38.487 0.093 0.000 0.970 23 N HN 0.340 nan 8.380 nan 0.000 0.471 24 G N 0.032 108.751 108.800 -0.134 0.000 2.143 24 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.248 24 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.248 24 G C -0.204 174.570 174.900 -0.210 0.000 0.991 24 G CA -0.121 44.885 45.100 -0.156 0.000 0.689 24 G HN 0.420 nan 8.290 nan 0.000 0.522 25 H N 0.593 119.674 119.070 0.019 0.000 2.547 25 H HA 0.317 4.868 4.556 -0.007 0.000 0.362 25 H C -0.266 175.072 175.328 0.016 0.000 1.181 25 H CA -0.023 56.035 56.048 0.017 0.000 1.376 25 H CB 0.809 30.581 29.762 0.018 0.000 1.488 25 H HN 0.214 nan 8.280 nan 0.000 0.583 26 D N 1.951 122.441 120.400 0.149 0.000 2.313 26 D HA 0.176 4.812 4.640 -0.007 0.000 0.239 26 D C -0.282 176.058 176.300 0.067 0.000 1.142 26 D CA -0.271 53.783 54.000 0.089 0.000 0.847 26 D CB 1.632 42.481 40.800 0.081 0.000 1.082 26 D HN 0.080 nan 8.370 nan 0.000 0.480 27 V N 3.595 123.528 119.914 0.031 0.000 2.435 27 V HA 0.383 4.499 4.120 -0.007 0.000 0.290 27 V C 0.083 176.144 176.094 -0.055 0.000 1.030 27 V CA -0.761 61.537 62.300 -0.004 0.000 0.881 27 V CB 1.538 33.360 31.823 -0.002 0.000 0.983 27 V HN 0.302 nan 8.190 nan 0.000 0.445 28 I N 5.874 126.398 120.570 -0.077 0.000 2.410 28 I HA 0.469 4.634 4.170 -0.007 0.000 0.286 28 I C -0.210 175.852 176.117 -0.091 0.000 1.009 28 I CA -0.005 61.204 61.300 -0.152 0.000 1.111 28 I CB 1.536 39.348 38.000 -0.313 0.000 1.262 28 I HN 0.403 nan 8.210 nan 0.000 0.443 29 I N 6.286 126.823 120.570 -0.056 0.000 2.353 29 I HA 0.358 4.524 4.170 -0.007 0.000 0.293 29 I C -0.736 175.319 176.117 -0.103 0.000 0.992 29 I CA -0.729 60.578 61.300 0.012 0.000 1.268 29 I CB 1.433 39.530 38.000 0.162 0.000 1.387 29 I HN 0.317 nan 8.210 nan 0.000 0.478 30 L N 7.035 128.219 121.223 -0.066 0.000 2.319 30 L HA 0.598 4.934 4.340 -0.007 0.000 0.281 30 L C -1.545 175.305 176.870 -0.034 0.000 1.005 30 L CA 0.155 54.911 54.840 -0.141 0.000 0.828 30 L CB 1.237 43.252 42.059 -0.073 0.000 1.227 30 L HN 0.658 nan 8.230 nan 0.000 0.415 31 D N 2.819 123.174 120.400 -0.075 0.000 2.736 31 D HA 0.198 4.834 4.640 -0.007 0.000 0.223 31 D C 0.138 176.488 176.300 0.084 0.000 1.231 31 D CA -0.219 53.836 54.000 0.092 0.000 0.818 31 D CB 1.957 42.905 40.800 0.247 0.000 1.587 31 D HN 0.770 nan 8.370 nan 0.000 0.463 32 N N 2.719 121.475 118.700 0.092 0.000 2.280 32 N HA 0.067 4.802 4.740 -0.007 0.000 0.192 32 N C 0.650 176.221 175.510 0.102 0.000 1.109 32 N CA -0.119 52.980 53.050 0.081 0.000 0.855 32 N CB 0.371 38.892 38.487 0.057 0.000 0.974 32 N HN 0.433 nan 8.380 nan 0.000 0.482 33 L N -0.077 121.220 121.223 0.124 0.000 4.232 33 L HA -0.303 4.032 4.340 -0.007 0.000 0.415 33 L C 1.591 178.502 176.870 0.068 0.000 1.168 33 L CA 0.251 55.151 54.840 0.100 0.000 0.966 33 L CB -2.943 39.180 42.059 0.107 0.000 2.052 33 L HN 0.638 nan 8.230 nan 0.000 0.887 34 C N -3.078 116.259 119.300 0.062 0.000 2.448 34 C HA 0.133 4.589 4.460 -0.007 0.000 0.280 34 C C 1.617 176.637 174.990 0.049 0.000 1.398 34 C CA 1.083 60.130 59.018 0.049 0.000 1.774 34 C CB -0.522 27.241 27.740 0.037 0.000 1.888 34 C HN 0.718 nan 8.230 nan 0.000 0.519 35 N N 0.522 119.254 118.700 0.055 0.000 2.307 35 N HA 0.209 4.945 4.740 -0.007 0.000 0.248 35 N C -0.503 175.043 175.510 0.060 0.000 1.322 35 N CA 0.546 53.631 53.050 0.058 0.000 0.861 35 N CB 0.820 39.344 38.487 0.062 0.000 1.303 35 N HN 0.812 nan 8.380 nan 0.000 0.498 36 S N -1.679 114.048 115.700 0.045 0.000 2.656 36 S HA 0.604 5.070 4.470 -0.007 0.000 0.273 36 S C -1.205 173.385 174.600 -0.017 0.000 1.168 36 S CA -0.929 57.278 58.200 0.011 0.000 0.817 36 S CB 2.228 65.413 63.200 -0.024 0.000 1.146 36 S HN 0.019 nan 8.310 nan 0.000 0.475 37 K N -0.105 120.239 120.400 -0.094 0.000 2.375 37 K HA 0.504 4.820 4.320 -0.007 0.000 0.249 37 K C 0.489 176.952 176.600 -0.228 0.000 0.942 37 K CA -0.992 55.230 56.287 -0.107 0.000 0.806 37 K CB 1.918 34.392 32.500 -0.043 0.000 1.227 37 K HN 0.520 nan 8.250 nan 0.000 0.430 38 R N 0.361 120.731 120.500 -0.217 0.000 2.200 38 R HA -0.142 4.194 4.340 -0.007 0.000 0.234 38 R C 1.888 178.017 176.300 -0.285 0.000 1.127 38 R CA 1.834 57.734 56.100 -0.334 0.000 0.989 38 R CB -0.202 29.945 30.300 -0.254 0.000 0.869 38 R HN 0.716 nan 8.270 nan 0.000 0.459 39 S N 0.130 115.715 115.700 -0.192 0.000 2.440 39 S HA -0.125 4.341 4.470 -0.007 0.000 0.238 39 S C 1.974 176.435 174.600 -0.231 0.000 1.010 39 S CA 1.233 59.355 58.200 -0.130 0.000 0.972 39 S CB -0.341 62.864 63.200 0.008 0.000 0.774 39 S HN 0.206 nan 8.310 nan 0.000 0.501 40 V N 1.676 121.291 119.914 -0.498 0.000 2.667 40 V HA 0.021 4.137 4.120 -0.007 0.000 0.252 40 V C 2.082 177.957 176.094 -0.365 0.000 1.065 40 V CA 1.126 63.035 62.300 -0.652 0.000 1.083 40 V CB -0.642 30.576 31.823 -1.008 0.000 0.692 40 V HN 0.590 nan 8.190 nan 0.000 0.468 41 L N 1.046 122.068 121.223 -0.335 0.000 2.021 41 L HA -0.133 4.203 4.340 -0.007 0.000 0.215 41 L C 0.186 176.959 176.870 -0.161 0.000 1.074 41 L CA 2.184 56.865 54.840 -0.265 0.000 0.760 41 L CB -2.280 39.586 42.059 -0.322 0.000 0.889 41 L HN 0.362 nan 8.230 nan 0.000 0.433 42 P HA -0.088 nan 4.420 nan 0.000 0.218 42 P C 1.867 179.128 177.300 -0.065 0.000 1.149 42 P CA 1.106 64.169 63.100 -0.061 0.000 0.817 42 P CB -0.034 31.644 31.700 -0.036 0.000 0.785 43 V N -0.026 119.833 119.914 -0.091 0.000 2.358 43 V HA -0.196 3.919 4.120 -0.007 0.000 0.246 43 V C 2.587 178.591 176.094 -0.150 0.000 1.047 43 V CA 1.361 63.603 62.300 -0.097 0.000 1.035 43 V CB -1.139 30.648 31.823 -0.061 0.000 0.658 43 V HN 0.003 nan 8.190 nan 0.000 0.452 44 I N 0.406 120.871 120.570 -0.174 0.000 2.163 44 I HA -0.292 3.874 4.170 -0.007 0.000 0.243 44 I C 2.678 178.723 176.117 -0.119 0.000 1.085 44 I CA 2.240 63.435 61.300 -0.176 0.000 1.347 44 I CB -0.346 37.545 38.000 -0.181 0.000 1.044 44 I HN 0.425 nan 8.210 nan 0.000 0.408 45 E N 1.234 121.384 120.200 -0.084 0.000 2.077 45 E HA -0.286 4.060 4.350 -0.007 0.000 0.193 45 E C 2.365 178.952 176.600 -0.023 0.000 0.989 45 E CA 1.195 57.577 56.400 -0.031 0.000 0.800 45 E CB -0.022 29.698 29.700 0.034 0.000 0.746 45 E HN 0.295 nan 8.360 nan 0.000 0.452 46 R N 0.341 120.819 120.500 -0.037 0.000 2.070 46 R HA -0.129 4.207 4.340 -0.007 0.000 0.232 46 R C 2.524 178.795 176.300 -0.048 0.000 1.138 46 R CA 1.734 57.816 56.100 -0.031 0.000 0.936 46 R CB -0.333 29.948 30.300 -0.032 0.000 0.839 46 R HN 0.247 nan 8.270 nan 0.000 0.429 47 L N -0.374 120.787 121.223 -0.104 0.000 2.141 47 L HA -0.018 4.317 4.340 -0.007 0.000 0.209 47 L C 2.529 179.360 176.870 -0.065 0.000 1.094 47 L CA 1.217 55.975 54.840 -0.137 0.000 0.763 47 L CB -0.577 41.254 42.059 -0.379 0.000 0.908 47 L HN 0.490 nan 8.230 nan 0.000 0.437 48 G N -0.829 107.934 108.800 -0.062 0.000 2.511 48 G HA2 0.092 4.048 3.960 -0.007 0.000 0.217 48 G HA3 0.092 4.048 3.960 -0.007 0.000 0.217 48 G C 1.308 176.210 174.900 0.003 0.000 1.133 48 G CA 0.547 45.635 45.100 -0.020 0.000 0.792 48 G HN 0.526 nan 8.290 nan 0.000 0.539 49 G N -0.682 108.119 108.800 0.001 0.000 2.198 49 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.260 49 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.260 49 G C 0.084 174.999 174.900 0.025 0.000 1.025 49 G CA 0.975 46.084 45.100 0.015 0.000 0.769 49 G HN 0.882 nan 8.290 nan 0.000 0.507 50 K N -1.073 119.346 120.400 0.031 0.000 2.587 50 K HA 0.471 4.787 4.320 -0.007 0.000 0.276 50 K C -1.000 175.647 176.600 0.078 0.000 0.956 50 K CA -0.902 55.417 56.287 0.054 0.000 0.857 50 K CB 1.053 33.577 32.500 0.040 0.000 1.431 50 K HN 0.278 nan 8.250 nan 0.000 0.420 51 H N 3.170 122.245 119.070 0.009 0.000 2.580 51 H HA 0.421 4.973 4.556 -0.007 0.000 0.322 51 H C -2.328 173.013 175.328 0.021 0.000 1.082 51 H CA -1.275 54.780 56.048 0.011 0.000 1.383 51 H CB 1.203 30.974 29.762 0.016 0.000 1.450 51 H HN 0.265 nan 8.280 nan 0.000 0.505 52 P HA 0.205 nan 4.420 nan 0.000 0.301 52 P C -0.811 176.120 177.300 -0.615 0.000 1.337 52 P CA -0.785 62.069 63.100 -0.411 0.000 0.889 52 P CB 1.783 33.344 31.700 -0.231 0.000 1.050 53 T N 3.198 117.590 114.554 -0.270 0.000 2.869 53 T HA 0.335 4.681 4.350 -0.007 0.000 0.295 53 T C -0.443 174.249 174.700 -0.013 0.000 0.987 53 T CA 0.347 62.389 62.100 -0.096 0.000 1.109 53 T CB -0.069 68.786 68.868 -0.021 0.000 0.932 53 T HN 0.235 nan 8.240 nan 0.000 0.518 54 F N 3.772 123.671 119.950 -0.085 0.000 2.469 54 F HA 0.633 5.156 4.527 -0.007 0.000 0.332 54 F C -1.039 174.747 175.800 -0.023 0.000 1.103 54 F CA -1.014 56.949 58.000 -0.062 0.000 0.979 54 F CB 1.155 40.127 39.000 -0.046 0.000 1.137 54 F HN 0.256 nan 8.300 nan 0.000 0.463 55 V N 5.555 124.885 119.914 -0.973 0.000 2.483 55 V HA 0.270 4.385 4.120 -0.007 0.000 0.297 55 V C -0.547 174.897 176.094 -1.083 0.000 1.027 55 V CA -0.957 60.899 62.300 -0.739 0.000 0.855 55 V CB 1.513 33.129 31.823 -0.344 0.000 0.995 55 V HN 0.768 nan 8.190 nan 0.000 0.424 56 E N 3.111 122.888 120.200 -0.706 0.000 2.194 56 E HA 0.633 4.979 4.350 -0.007 0.000 0.284 56 E C 0.138 176.638 176.600 -0.166 0.000 1.035 56 E CA 0.137 56.326 56.400 -0.352 0.000 0.836 56 E CB 1.212 30.936 29.700 0.040 0.000 1.070 56 E HN 0.972 nan 8.360 nan 0.000 0.401 57 G N 3.404 112.137 108.800 -0.111 0.000 2.356 57 G HA2 0.068 4.024 3.960 -0.007 0.000 0.294 57 G HA3 0.068 4.024 3.960 -0.007 0.000 0.294 57 G C -1.774 173.118 174.900 -0.013 0.000 1.423 57 G CA -0.777 44.294 45.100 -0.049 0.000 0.806 57 G HN 0.502 nan 8.290 nan 0.000 0.527 58 D N 0.088 120.492 120.400 0.007 0.000 2.192 58 D HA 0.321 4.957 4.640 -0.007 0.000 0.246 58 D C 1.977 178.299 176.300 0.037 0.000 1.042 58 D CA -0.583 53.434 54.000 0.029 0.000 0.847 58 D CB 1.798 42.615 40.800 0.029 0.000 1.186 58 D HN 0.455 nan 8.370 nan 0.000 0.461 59 I N 1.162 121.771 120.570 0.064 0.000 2.530 59 I HA -0.184 3.982 4.170 -0.007 0.000 0.257 59 I C 1.673 177.816 176.117 0.043 0.000 1.179 59 I CA 0.723 62.063 61.300 0.068 0.000 1.440 59 I CB -0.092 37.987 38.000 0.131 0.000 1.087 59 I HN 0.137 nan 8.210 nan 0.000 0.440 60 R N 1.243 121.769 120.500 0.043 0.000 2.280 60 R HA 0.008 4.343 4.340 -0.007 0.000 0.207 60 R C 0.744 177.055 176.300 0.019 0.000 1.043 60 R CA 0.337 56.455 56.100 0.030 0.000 1.006 60 R CB -0.484 29.835 30.300 0.032 0.000 0.885 60 R HN 0.351 nan 8.270 nan 0.000 0.467 61 N N 1.887 120.598 118.700 0.018 0.000 2.663 61 N HA -0.056 4.680 4.740 -0.007 0.000 0.250 61 N C 0.491 176.008 175.510 0.012 0.000 1.129 61 N CA 0.186 53.243 53.050 0.013 0.000 0.995 61 N CB 0.716 39.210 38.487 0.012 0.000 1.324 61 N HN 0.200 nan 8.380 nan 0.000 0.512 62 E N 2.583 122.788 120.200 0.008 0.000 2.085 62 E HA -0.222 4.124 4.350 -0.007 0.000 0.194 62 E C 1.364 177.972 176.600 0.013 0.000 0.994 62 E CA 1.302 57.706 56.400 0.007 0.000 0.801 62 E CB 0.161 29.860 29.700 -0.001 0.000 0.743 62 E HN 0.658 nan 8.360 nan 0.000 0.453 63 A N 0.938 123.764 122.820 0.010 0.000 1.902 63 A HA -0.168 4.148 4.320 -0.007 0.000 0.217 63 A C 2.129 179.722 177.584 0.015 0.000 1.181 63 A CA 1.362 53.405 52.037 0.010 0.000 0.623 63 A CB -0.621 18.381 19.000 0.004 0.000 0.818 63 A HN 0.389 nan 8.150 nan 0.000 0.443 64 L N -0.937 120.295 121.223 0.014 0.000 2.093 64 L HA -0.111 4.225 4.340 -0.007 0.000 0.208 64 L C 2.278 179.165 176.870 0.029 0.000 1.085 64 L CA 1.850 56.700 54.840 0.017 0.000 0.755 64 L CB -0.479 41.585 42.059 0.008 0.000 0.904 64 L HN 0.279 nan 8.230 nan 0.000 0.435 65 M N -0.899 118.718 119.600 0.028 0.000 2.108 65 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 65 M C 2.207 178.542 176.300 0.058 0.000 1.066 65 M CA 2.085 57.408 55.300 0.038 0.000 1.107 65 M CB -1.862 30.756 32.600 0.031 0.000 1.356 65 M HN 0.277 nan 8.290 nan 0.000 0.406 66 T N 0.054 114.642 114.554 0.057 0.000 2.746 66 T HA -0.179 4.167 4.350 -0.007 0.000 0.267 66 T C 1.829 176.596 174.700 0.111 0.000 1.039 66 T CA 1.622 63.773 62.100 0.084 0.000 1.142 66 T CB -0.198 68.708 68.868 0.065 0.000 0.866 66 T HN 0.464 nan 8.240 nan 0.000 0.444 67 E N 0.439 120.683 120.200 0.073 0.000 2.051 67 E HA -0.103 4.243 4.350 -0.007 0.000 0.192 67 E C 2.174 178.846 176.600 0.119 0.000 0.991 67 E CA 0.941 57.382 56.400 0.068 0.000 0.799 67 E CB -0.205 29.515 29.700 0.032 0.000 0.748 67 E HN 0.469 nan 8.360 nan 0.000 0.449 68 I N 0.815 121.461 120.570 0.126 0.000 2.163 68 I HA -0.327 3.839 4.170 -0.007 0.000 0.243 68 I C 2.420 178.680 176.117 0.238 0.000 1.085 68 I CA 0.978 62.404 61.300 0.210 0.000 1.347 68 I CB -0.244 37.826 38.000 0.117 0.000 1.044 68 I HN 0.214 nan 8.210 nan 0.000 0.408 69 L N -0.387 120.926 121.223 0.150 0.000 2.013 69 L HA -0.309 4.027 4.340 -0.007 0.000 0.212 69 L C 2.604 179.535 176.870 0.101 0.000 1.073 69 L CA 1.778 56.684 54.840 0.110 0.000 0.753 69 L CB -0.797 41.303 42.059 0.070 0.000 0.890 69 L HN 0.307 nan 8.230 nan 0.000 0.432 70 H N -0.643 118.452 119.070 0.041 0.000 2.343 70 H HA -0.139 4.413 4.556 -0.007 0.000 0.303 70 H C 1.952 177.271 175.328 -0.015 0.000 1.068 70 H CA 1.471 57.526 56.048 0.013 0.000 1.359 70 H CB 0.245 30.008 29.762 0.002 0.000 1.402 70 H HN 0.226 nan 8.280 nan 0.000 0.515 71 D N -0.391 120.098 120.400 0.149 0.000 2.123 71 D HA -0.156 4.480 4.640 -0.007 0.000 0.196 71 D C 1.209 177.347 176.300 -0.269 0.000 0.992 71 D CA 1.341 55.288 54.000 -0.088 0.000 0.833 71 D CB -0.181 40.491 40.800 -0.214 0.000 0.954 71 D HN 0.604 nan 8.370 nan 0.000 0.455 72 H N -0.567 118.532 119.070 0.050 0.000 2.529 72 H HA 0.462 5.014 4.556 -0.007 0.000 0.277 72 H C 0.528 175.864 175.328 0.013 0.000 1.004 72 H CA 0.442 56.508 56.048 0.030 0.000 1.167 72 H CB 0.388 30.165 29.762 0.025 0.000 1.445 72 H HN -0.001 nan 8.280 nan 0.000 0.554 73 A N 1.538 124.398 122.820 0.066 0.000 2.560 73 A HA -0.202 4.114 4.320 -0.007 0.000 0.299 73 A C 0.438 178.035 177.584 0.022 0.000 1.484 73 A CA 0.127 52.169 52.037 0.008 0.000 0.749 73 A CB -2.335 16.671 19.000 0.009 0.000 1.072 73 A HN 0.264 nan 8.150 nan 0.000 0.426 74 I N 0.613 121.200 120.570 0.030 0.000 2.692 74 I HA 0.056 4.221 4.170 -0.007 0.000 0.284 74 I C 1.111 177.211 176.117 -0.028 0.000 1.159 74 I CA 0.399 61.708 61.300 0.015 0.000 1.423 74 I CB 0.450 38.464 38.000 0.023 0.000 1.380 74 I HN 0.459 nan 8.210 nan 0.000 0.580 75 D N 2.578 122.962 120.400 -0.027 0.000 2.380 75 D HA 0.027 4.663 4.640 -0.007 0.000 0.212 75 D C 0.763 177.020 176.300 -0.071 0.000 1.021 75 D CA 0.853 54.823 54.000 -0.050 0.000 0.884 75 D CB 0.984 41.769 40.800 -0.026 0.000 1.001 75 D HN 0.555 nan 8.370 nan 0.000 0.506 76 T N -0.052 114.470 114.554 -0.053 0.000 2.889 76 T HA 0.447 4.793 4.350 -0.007 0.000 0.315 76 T C -1.811 172.869 174.700 -0.034 0.000 1.291 76 T CA -0.552 61.516 62.100 -0.055 0.000 1.028 76 T CB 1.885 70.716 68.868 -0.061 0.000 1.235 76 T HN -0.304 nan 8.240 nan 0.000 0.491 77 V N 4.845 124.749 119.914 -0.016 0.000 2.540 77 V HA 0.582 4.698 4.120 -0.007 0.000 0.302 77 V C -0.372 175.601 176.094 -0.201 0.000 1.035 77 V CA -0.768 61.516 62.300 -0.027 0.000 0.873 77 V CB 1.637 33.543 31.823 0.139 0.000 0.992 77 V HN 0.781 nan 8.190 nan 0.000 0.428 78 I N 4.263 124.724 120.570 -0.182 0.000 2.354 78 I HA 0.338 4.503 4.170 -0.007 0.000 0.286 78 I C -0.526 175.405 176.117 -0.310 0.000 1.007 78 I CA -0.545 60.567 61.300 -0.313 0.000 1.167 78 I CB 0.990 38.855 38.000 -0.226 0.000 1.320 78 I HN 0.652 nan 8.210 nan 0.000 0.458 79 H N 6.791 125.521 119.070 -0.568 0.000 2.746 79 H HA 0.339 4.891 4.556 -0.007 0.000 0.269 79 H C -0.342 174.859 175.328 -0.211 0.000 1.248 79 H CA -0.695 55.190 56.048 -0.273 0.000 1.258 79 H CB 0.273 29.936 29.762 -0.164 0.000 1.441 79 H HN 0.439 nan 8.280 nan 0.000 0.508 80 F N 2.134 122.022 119.950 -0.102 0.000 2.714 80 F HA 0.343 4.866 4.527 -0.007 0.000 0.294 80 F C 1.676 177.382 175.800 -0.157 0.000 1.120 80 F CA 0.381 58.299 58.000 -0.137 0.000 1.398 80 F CB -0.101 38.875 39.000 -0.041 0.000 1.120 80 F HN 0.528 nan 8.300 nan 0.000 0.589 81 A N 0.789 123.639 122.820 0.051 0.000 2.511 81 A HA 0.521 4.836 4.320 -0.007 0.000 0.242 81 A C 0.732 178.343 177.584 0.044 0.000 1.069 81 A CA 0.931 53.032 52.037 0.107 0.000 0.763 81 A CB -0.654 18.488 19.000 0.235 0.000 1.001 81 A HN 0.527 nan 8.150 nan 0.000 0.498 82 G N 0.110 108.962 108.800 0.087 0.000 2.341 82 G HA2 0.418 4.374 3.960 -0.007 0.000 0.293 82 G HA3 0.418 4.374 3.960 -0.007 0.000 0.293 82 G C -1.304 173.624 174.900 0.046 0.000 1.298 82 G CA -0.951 44.197 45.100 0.080 0.000 0.868 82 G HN 0.820 nan 8.290 nan 0.000 0.540 83 L N 0.101 121.309 121.223 -0.026 0.000 2.334 83 L HA 0.646 4.982 4.340 -0.007 0.000 0.275 83 L C 0.913 177.904 176.870 0.201 0.000 1.036 83 L CA -0.741 54.031 54.840 -0.115 0.000 0.807 83 L CB 1.983 43.608 42.059 -0.724 0.000 1.231 83 L HN 0.924 nan 8.230 nan 0.000 0.438 84 K N 0.491 121.003 120.400 0.186 0.000 2.562 84 K HA 0.396 4.712 4.320 -0.007 0.000 0.201 84 K C -0.113 176.310 176.600 -0.296 0.000 1.131 84 K CA -0.361 55.847 56.287 -0.131 0.000 1.059 84 K CB 0.976 33.417 32.500 -0.099 0.000 0.913 84 K HN 0.429 nan 8.250 nan 0.000 0.563 85 A N 1.601 124.449 122.820 0.047 0.000 2.376 85 A HA 0.327 4.643 4.320 -0.007 0.000 0.298 85 A C 1.292 178.724 177.584 -0.253 0.000 1.271 85 A CA -0.601 51.397 52.037 -0.065 0.000 0.926 85 A CB 0.146 19.178 19.000 0.053 0.000 1.141 85 A HN 0.099 nan 8.150 nan 0.000 0.539 86 V N 3.992 123.732 119.914 -0.291 0.000 2.231 86 V HA -0.289 3.827 4.120 -0.007 0.000 0.248 86 V C 2.797 178.769 176.094 -0.203 0.000 1.054 86 V CA 2.812 64.967 62.300 -0.241 0.000 1.015 86 V CB -1.321 30.429 31.823 -0.122 0.000 0.638 86 V HN 0.929 nan 8.190 nan 0.000 0.444 87 G N -0.668 108.052 108.800 -0.133 0.000 2.418 87 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.217 87 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.217 87 G C 1.539 176.364 174.900 -0.125 0.000 1.158 87 G CA 0.951 45.988 45.100 -0.106 0.000 0.771 87 G HN 0.648 nan 8.290 nan 0.000 0.545 88 E N 1.179 121.303 120.200 -0.127 0.000 2.153 88 E HA -0.178 4.168 4.350 -0.007 0.000 0.194 88 E C 2.564 179.026 176.600 -0.230 0.000 0.988 88 E CA 1.601 57.948 56.400 -0.088 0.000 0.811 88 E CB -0.283 29.433 29.700 0.026 0.000 0.746 88 E HN 0.496 nan 8.360 nan 0.000 0.466 89 S N -0.098 115.225 115.700 -0.628 0.000 2.400 89 S HA -0.132 4.333 4.470 -0.007 0.000 0.232 89 S C 2.046 176.439 174.600 -0.345 0.000 1.025 89 S CA 1.282 58.914 58.200 -0.947 0.000 0.993 89 S CB -0.421 62.042 63.200 -1.229 0.000 0.808 89 S HN 0.197 nan 8.310 nan 0.000 0.478 90 V N 1.651 121.437 119.914 -0.214 0.000 2.548 90 V HA -0.075 4.040 4.120 -0.007 0.000 0.249 90 V C 2.837 178.904 176.094 -0.046 0.000 1.055 90 V CA 1.632 63.874 62.300 -0.096 0.000 1.065 90 V CB -0.636 31.145 31.823 -0.071 0.000 0.681 90 V HN 0.509 nan 8.190 nan 0.000 0.462 91 Q N 0.162 119.934 119.800 -0.046 0.000 2.269 91 Q HA 0.051 4.387 4.340 -0.007 0.000 0.201 91 Q C 0.910 176.928 176.000 0.031 0.000 0.946 91 Q CA 0.817 56.619 55.803 -0.001 0.000 0.877 91 Q CB 0.120 28.861 28.738 0.005 0.000 0.963 91 Q HN 0.534 nan 8.270 nan 0.000 0.472 92 K N 0.866 121.292 120.400 0.042 0.000 2.954 92 K HA 0.198 4.514 4.320 -0.007 0.000 0.171 92 K C -2.044 174.657 176.600 0.168 0.000 1.079 92 K CA -1.190 55.166 56.287 0.115 0.000 0.908 92 K CB 1.610 34.212 32.500 0.171 0.000 1.142 92 K HN -0.125 nan 8.250 nan 0.000 0.613 93 P HA -0.194 nan 4.420 nan 0.000 0.215 93 P C 1.313 178.769 177.300 0.260 0.000 1.153 93 P CA 1.131 64.321 63.100 0.149 0.000 0.853 93 P CB 0.260 32.089 31.700 0.214 0.000 0.788 94 L N -0.148 121.227 121.223 0.253 0.000 2.042 94 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 94 L C 2.739 179.729 176.870 0.202 0.000 1.076 94 L CA 1.683 56.672 54.840 0.249 0.000 0.749 94 L CB -1.120 41.035 42.059 0.160 0.000 0.893 94 L HN 0.035 nan 8.230 nan 0.000 0.432 95 E N -0.639 119.660 120.200 0.165 0.000 2.110 95 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 95 E C 2.159 178.732 176.600 -0.046 0.000 0.988 95 E CA 1.412 57.853 56.400 0.068 0.000 0.804 95 E CB -0.063 29.675 29.700 0.062 0.000 0.745 95 E HN 0.456 nan 8.360 nan 0.000 0.458 96 Y N -0.593 119.703 120.300 -0.007 0.000 2.133 96 Y HA -0.232 4.314 4.550 -0.007 0.000 0.287 96 Y C 2.124 177.979 175.900 -0.076 0.000 1.134 96 Y CA 1.424 59.479 58.100 -0.075 0.000 1.133 96 Y CB -0.579 37.761 38.460 -0.199 0.000 0.987 96 Y HN 0.117 nan 8.280 nan 0.000 0.502 97 Y N -0.294 120.121 120.300 0.191 0.000 2.274 97 Y HA -0.234 4.312 4.550 -0.007 0.000 0.290 97 Y C 2.269 178.207 175.900 0.064 0.000 1.145 97 Y CA 1.481 59.646 58.100 0.108 0.000 1.203 97 Y CB -0.737 37.772 38.460 0.081 0.000 0.984 97 Y HN 0.169 nan 8.280 nan 0.000 0.533 98 D N -0.479 120.033 120.400 0.187 0.000 2.084 98 D HA -0.157 4.479 4.640 -0.007 0.000 0.196 98 D C 1.802 178.145 176.300 0.072 0.000 0.985 98 D CA 1.383 55.447 54.000 0.108 0.000 0.826 98 D CB -0.253 40.594 40.800 0.078 0.000 0.978 98 D HN 0.169 nan 8.370 nan 0.000 0.456 99 N N -0.209 118.507 118.700 0.026 0.000 2.244 99 N HA -0.084 4.652 4.740 -0.007 0.000 0.183 99 N C 1.186 176.747 175.510 0.085 0.000 1.016 99 N CA 0.750 53.812 53.050 0.021 0.000 0.866 99 N CB -0.039 38.405 38.487 -0.072 0.000 0.980 99 N HN 0.237 nan 8.380 nan 0.000 0.430 100 N N 0.192 118.948 118.700 0.094 0.000 2.333 100 N HA 0.002 4.738 4.740 -0.007 0.000 0.183 100 N C 1.990 177.599 175.510 0.165 0.000 1.030 100 N CA 0.488 53.635 53.050 0.162 0.000 0.867 100 N CB -0.543 38.034 38.487 0.150 0.000 1.027 100 N HN -0.059 nan 8.380 nan 0.000 0.435 101 V N 1.825 121.830 119.914 0.152 0.000 2.256 101 V HA -0.117 3.999 4.120 -0.007 0.000 0.240 101 V C 2.119 178.249 176.094 0.061 0.000 1.036 101 V CA 1.624 63.990 62.300 0.111 0.000 1.008 101 V CB -0.754 31.163 31.823 0.157 0.000 0.648 101 V HN 0.275 nan 8.190 nan 0.000 0.453 102 N N 1.085 119.828 118.700 0.071 0.000 2.166 102 N HA -0.103 4.633 4.740 -0.007 0.000 0.186 102 N C 1.813 177.342 175.510 0.033 0.000 1.019 102 N CA 1.703 54.773 53.050 0.034 0.000 0.856 102 N CB -0.572 37.939 38.487 0.040 0.000 0.993 102 N HN 0.387 nan 8.380 nan 0.000 0.426 103 G N -0.982 107.860 108.800 0.070 0.000 2.446 103 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.217 103 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.217 103 G C 1.497 176.435 174.900 0.064 0.000 1.168 103 G CA 1.550 46.703 45.100 0.088 0.000 0.771 103 G HN 0.400 nan 8.290 nan 0.000 0.551 104 T N 1.000 115.607 114.554 0.090 0.000 2.821 104 T HA -0.086 4.260 4.350 -0.007 0.000 0.267 104 T C 2.245 176.860 174.700 -0.141 0.000 1.046 104 T CA 1.079 63.162 62.100 -0.028 0.000 1.139 104 T CB -0.203 68.674 68.868 0.015 0.000 0.871 104 T HN 0.139 nan 8.240 nan 0.000 0.454 105 L N 1.468 122.629 121.223 -0.103 0.000 2.042 105 L HA -0.063 4.273 4.340 -0.007 0.000 0.210 105 L C 2.438 179.243 176.870 -0.108 0.000 1.076 105 L CA 1.701 56.464 54.840 -0.129 0.000 0.749 105 L CB -0.377 41.626 42.059 -0.094 0.000 0.893 105 L HN 0.008 nan 8.230 nan 0.000 0.432 106 R N -0.620 119.841 120.500 -0.065 0.000 2.081 106 R HA -0.129 4.207 4.340 -0.007 0.000 0.235 106 R C 2.209 178.479 176.300 -0.049 0.000 1.131 106 R CA 1.639 57.712 56.100 -0.044 0.000 0.960 106 R CB -1.206 29.084 30.300 -0.016 0.000 0.856 106 R HN 0.381 nan 8.270 nan 0.000 0.436 107 L N 1.984 123.165 121.223 -0.071 0.000 1.994 107 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 107 L C 2.305 179.133 176.870 -0.069 0.000 1.071 107 L CA 1.615 56.415 54.840 -0.067 0.000 0.745 107 L CB -0.530 41.445 42.059 -0.141 0.000 0.892 107 L HN 0.207 nan 8.230 nan 0.000 0.431 108 I N -3.931 116.537 120.570 -0.170 0.000 2.546 108 I HA -0.114 4.052 4.170 -0.007 0.000 0.255 108 I C 2.147 178.222 176.117 -0.069 0.000 1.163 108 I CA 1.203 62.404 61.300 -0.166 0.000 1.457 108 I CB -0.763 36.973 38.000 -0.441 0.000 1.092 108 I HN 0.118 nan 8.210 nan 0.000 0.434 109 S N 1.789 117.435 115.700 -0.090 0.000 2.368 109 S HA -0.044 4.422 4.470 -0.007 0.000 0.225 109 S C 2.349 176.953 174.600 0.006 0.000 1.030 109 S CA 1.423 59.591 58.200 -0.053 0.000 0.999 109 S CB -0.358 62.807 63.200 -0.058 0.000 0.844 109 S HN 0.686 nan 8.310 nan 0.000 0.459 110 A N 1.498 124.326 122.820 0.014 0.000 1.933 110 A HA -0.061 4.254 4.320 -0.007 0.000 0.218 110 A C 2.136 179.764 177.584 0.073 0.000 1.175 110 A CA 1.413 53.475 52.037 0.042 0.000 0.628 110 A CB -0.612 18.409 19.000 0.035 0.000 0.814 110 A HN 0.463 nan 8.150 nan 0.000 0.444 111 M N -1.146 118.512 119.600 0.098 0.000 2.108 111 M HA -0.163 4.312 4.480 -0.007 0.000 0.261 111 M C 2.396 178.799 176.300 0.172 0.000 1.066 111 M CA 1.303 56.681 55.300 0.130 0.000 1.107 111 M CB -0.328 32.404 32.600 0.220 0.000 1.356 111 M HN 0.283 nan 8.290 nan 0.000 0.406 112 R N 0.217 120.857 120.500 0.234 0.000 2.083 112 R HA -0.090 4.245 4.340 -0.007 0.000 0.237 112 R C 2.274 178.645 176.300 0.117 0.000 1.137 112 R CA 1.745 57.974 56.100 0.214 0.000 0.951 112 R CB -1.094 29.273 30.300 0.113 0.000 0.851 112 R HN 0.427 nan 8.270 nan 0.000 0.434 113 A N 1.124 123.996 122.820 0.086 0.000 1.908 113 A HA -0.092 4.224 4.320 -0.007 0.000 0.218 113 A C 2.133 179.775 177.584 0.096 0.000 1.181 113 A CA 1.935 54.018 52.037 0.077 0.000 0.627 113 A CB -0.435 18.605 19.000 0.065 0.000 0.818 113 A HN 0.370 nan 8.150 nan 0.000 0.445 114 A N -0.786 122.086 122.820 0.088 0.000 2.278 114 A HA 0.230 4.546 4.320 -0.007 0.000 0.212 114 A C 0.590 178.137 177.584 -0.062 0.000 1.213 114 A CA 0.486 52.547 52.037 0.041 0.000 0.840 114 A CB -0.476 18.547 19.000 0.038 0.000 0.866 114 A HN 0.646 nan 8.150 nan 0.000 0.489 115 N N -0.975 117.719 118.700 -0.011 0.000 2.754 115 N HA -0.128 4.608 4.740 -0.007 0.000 0.248 115 N C -0.421 175.016 175.510 -0.121 0.000 1.093 115 N CA 0.993 54.018 53.050 -0.041 0.000 0.699 115 N CB -2.061 36.403 38.487 -0.038 0.000 1.016 115 N HN 0.278 nan 8.380 nan 0.000 0.552 116 V N 0.654 120.478 119.914 -0.149 0.000 2.394 116 V HA 0.289 4.405 4.120 -0.007 0.000 0.282 116 V C 1.214 176.925 176.094 -0.639 0.000 1.031 116 V CA -0.273 61.865 62.300 -0.269 0.000 0.881 116 V CB 1.699 33.420 31.823 -0.171 0.000 0.982 116 V HN 0.364 nan 8.190 nan 0.000 0.451 117 K N 1.735 121.662 120.400 -0.789 0.000 2.619 117 K HA 0.393 4.709 4.320 -0.007 0.000 0.201 117 K C -0.209 175.844 176.600 -0.913 0.000 1.090 117 K CA -0.455 54.947 56.287 -1.475 0.000 1.063 117 K CB 0.468 32.323 32.500 -1.074 0.000 0.810 117 K HN 0.468 nan 8.250 nan 0.000 0.506 118 N N 1.393 119.790 118.700 -0.506 0.000 2.399 118 N HA 0.359 5.094 4.740 -0.007 0.000 0.280 118 N C -1.928 173.597 175.510 0.026 0.000 1.008 118 N CA -0.342 52.614 53.050 -0.156 0.000 0.894 118 N CB 1.375 39.807 38.487 -0.092 0.000 1.273 118 N HN 0.121 nan 8.380 nan 0.000 0.486 119 F N 1.928 121.867 119.950 -0.019 0.000 2.588 119 F HA 0.602 5.125 4.527 -0.007 0.000 0.310 119 F C -1.138 174.730 175.800 0.114 0.000 1.082 119 F CA -0.853 57.191 58.000 0.074 0.000 0.929 119 F CB 1.535 40.667 39.000 0.221 0.000 1.254 119 F HN 0.260 nan 8.300 nan 0.000 0.455 120 I N 5.981 126.342 120.570 -0.348 0.000 2.439 120 I HA 0.261 4.427 4.170 -0.007 0.000 0.285 120 I C -1.506 174.379 176.117 -0.387 0.000 1.021 120 I CA -0.739 60.416 61.300 -0.242 0.000 1.091 120 I CB 1.655 39.540 38.000 -0.193 0.000 1.242 120 I HN 0.393 nan 8.210 nan 0.000 0.439 121 F N 5.121 124.917 119.950 -0.256 0.000 2.436 121 F HA 0.418 4.940 4.527 -0.007 0.000 0.340 121 F C 0.339 176.021 175.800 -0.197 0.000 1.113 121 F CA -0.760 57.130 58.000 -0.184 0.000 1.022 121 F CB 1.756 40.831 39.000 0.126 0.000 1.128 121 F HN 0.268 nan 8.300 nan 0.000 0.466 122 S N 4.397 119.510 115.700 -0.978 0.000 2.498 122 S HA 0.196 4.662 4.470 -0.007 0.000 0.314 122 S C 0.251 173.911 174.600 -1.568 0.000 1.141 122 S CA -0.122 57.446 58.200 -1.053 0.000 1.087 122 S CB 0.039 62.889 63.200 -0.583 0.000 1.178 122 S HN 0.703 nan 8.310 nan 0.000 0.533 123 S N 2.502 117.474 115.700 -1.213 0.000 2.623 123 S HA 0.785 5.251 4.470 -0.007 0.000 0.287 123 S C -0.069 174.150 174.600 -0.635 0.000 1.123 123 S CA -0.539 57.178 58.200 -0.804 0.000 1.016 123 S CB 1.378 64.369 63.200 -0.349 0.000 1.233 123 S HN 0.566 nan 8.310 nan 0.000 0.512 124 S N -1.282 114.203 115.700 -0.357 0.000 2.550 124 S HA 0.597 5.063 4.470 -0.007 0.000 0.270 124 S C 0.307 174.765 174.600 -0.238 0.000 1.145 124 S CA 0.019 58.077 58.200 -0.238 0.000 0.852 124 S CB 0.997 64.102 63.200 -0.158 0.000 1.119 124 S HN 1.045 nan 8.310 nan 0.000 0.465 125 A N 2.228 124.860 122.820 -0.312 0.000 2.186 125 A HA 0.015 4.331 4.320 -0.007 0.000 0.219 125 A C 2.020 179.531 177.584 -0.123 0.000 1.159 125 A CA 2.261 54.124 52.037 -0.290 0.000 0.680 125 A CB -1.167 17.349 19.000 -0.806 0.000 0.787 125 A HN 0.899 nan 8.150 nan 0.000 0.467 126 T N -0.264 114.204 114.554 -0.143 0.000 2.881 126 T HA -0.122 4.224 4.350 -0.007 0.000 0.270 126 T C 1.826 176.421 174.700 -0.174 0.000 1.068 126 T CA 1.928 63.956 62.100 -0.120 0.000 1.131 126 T CB -0.780 68.060 68.868 -0.047 0.000 0.871 126 T HN 0.744 nan 8.240 nan 0.000 0.479 127 V N -1.104 118.655 119.914 -0.258 0.000 2.720 127 V HA -0.095 4.021 4.120 -0.007 0.000 0.256 127 V C 1.932 177.798 176.094 -0.381 0.000 1.082 127 V CA 1.383 63.489 62.300 -0.323 0.000 1.101 127 V CB -1.441 30.166 31.823 -0.361 0.000 0.693 127 V HN 0.542 nan 8.190 nan 0.000 0.479 128 Y N 2.421 122.542 120.300 -0.299 0.000 2.509 128 Y HA 0.420 4.965 4.550 -0.008 0.000 0.293 128 Y C 2.057 177.752 175.900 -0.342 0.000 1.133 128 Y CA 0.657 58.513 58.100 -0.406 0.000 1.283 128 Y CB -0.800 37.113 38.460 -0.913 0.000 1.001 128 Y HN 0.609 nan 8.280 nan 0.000 0.555 129 G N 0.327 109.041 108.800 -0.144 0.000 2.569 129 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.259 129 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.259 129 G C -0.559 174.289 174.900 -0.087 0.000 1.263 129 G CA -0.014 45.025 45.100 -0.101 0.000 0.928 129 G HN 0.281 nan 8.290 nan 0.000 0.572 130 D N 1.293 121.667 120.400 -0.043 0.000 2.551 130 D HA 0.223 4.859 4.640 -0.007 0.000 0.223 130 D C 0.249 176.544 176.300 -0.008 0.000 1.144 130 D CA -0.183 53.814 54.000 -0.005 0.000 1.025 130 D CB -0.704 40.102 40.800 0.010 0.000 1.085 130 D HN 0.418 nan 8.370 nan 0.000 0.506 131 N N 3.319 122.019 118.700 -0.000 0.000 2.439 131 N HA 0.163 4.899 4.740 -0.007 0.000 0.249 131 N C -1.691 173.884 175.510 0.108 0.000 1.003 131 N CA -1.654 51.396 53.050 0.001 0.000 0.942 131 N CB 1.830 40.261 38.487 -0.094 0.000 1.115 131 N HN 0.186 nan 8.380 nan 0.000 0.505 132 P HA -0.056 nan 4.420 nan 0.000 0.221 132 P C -0.393 176.920 177.300 0.021 0.000 1.150 132 P CA 0.960 64.075 63.100 0.025 0.000 0.800 132 P CB 0.417 32.111 31.700 -0.010 0.000 0.787 133 K N 1.770 122.163 120.400 -0.011 0.000 2.338 133 K HA 0.307 4.623 4.320 -0.007 0.000 0.290 133 K C 0.532 177.258 176.600 0.211 0.000 1.069 133 K CA -0.090 56.209 56.287 0.020 0.000 0.941 133 K CB 0.257 32.626 32.500 -0.219 0.000 1.023 133 K HN 0.231 nan 8.250 nan 0.000 0.477 134 I N 0.792 121.365 120.570 0.005 0.000 2.647 134 I HA 0.549 4.715 4.170 -0.007 0.000 0.295 134 I C -2.522 173.378 176.117 -0.361 0.000 1.078 134 I CA -2.709 58.415 61.300 -0.293 0.000 1.048 134 I CB 2.036 39.617 38.000 -0.698 0.000 1.239 134 I HN 0.375 nan 8.210 nan 0.000 0.421 135 P HA 0.208 nan 4.420 nan 0.000 0.272 135 P C -1.332 175.816 177.300 -0.253 0.000 1.240 135 P CA 0.120 62.832 63.100 -0.645 0.000 0.791 135 P CB 0.401 31.839 31.700 -0.436 0.000 0.978 136 Y N -0.499 119.544 120.300 -0.427 0.000 2.359 136 Y HA 0.280 4.826 4.550 -0.006 0.000 0.330 136 Y C 0.764 176.161 175.900 -0.838 0.000 1.143 136 Y CA -0.787 56.891 58.100 -0.704 0.000 1.318 136 Y CB 0.427 38.377 38.460 -0.850 0.000 1.234 136 Y HN -0.016 nan 8.280 nan 0.000 0.522 137 V N 3.350 122.515 119.914 -1.249 0.000 2.823 137 V HA 0.236 4.352 4.120 -0.007 0.000 0.312 137 V C 0.501 176.370 176.094 -0.376 0.000 1.072 137 V CA -1.041 60.816 62.300 -0.738 0.000 0.937 137 V CB 1.951 33.306 31.823 -0.779 0.000 1.013 137 V HN 0.644 nan 8.190 nan 0.000 0.430 138 E N 1.400 121.579 120.200 -0.034 0.000 2.209 138 E HA -0.178 4.168 4.350 -0.007 0.000 0.196 138 E C 2.006 178.654 176.600 0.080 0.000 0.993 138 E CA 1.517 57.980 56.400 0.104 0.000 0.819 138 E CB -0.125 29.605 29.700 0.050 0.000 0.745 138 E HN 0.860 nan 8.360 nan 0.000 0.477 139 S N -0.055 115.665 115.700 0.034 0.000 2.561 139 S HA -0.005 4.460 4.470 -0.007 0.000 0.225 139 S C 0.390 175.145 174.600 0.259 0.000 0.977 139 S CA -0.167 58.097 58.200 0.108 0.000 0.926 139 S CB -0.177 63.080 63.200 0.095 0.000 0.769 139 S HN -0.047 nan 8.310 nan 0.000 0.533 140 F N 3.810 123.831 119.950 0.117 0.000 2.429 140 F HA 0.482 5.006 4.527 -0.005 0.000 0.348 140 F C -1.977 173.872 175.800 0.082 0.000 1.109 140 F CA -3.393 54.664 58.000 0.096 0.000 1.232 140 F CB -0.419 38.649 39.000 0.113 0.000 1.157 140 F HN 0.047 nan 8.300 nan 0.000 0.564 141 P HA 0.118 nan 4.420 nan 0.000 0.271 141 P C -0.233 177.107 177.300 0.068 0.000 1.218 141 P CA -0.313 62.838 63.100 0.084 0.000 0.780 141 P CB 0.261 31.974 31.700 0.022 0.000 0.901 142 T N -0.577 113.965 114.554 -0.020 0.000 2.802 142 T HA 0.480 4.825 4.350 -0.007 0.000 0.305 142 T C 0.808 175.468 174.700 -0.067 0.000 1.053 142 T CA -0.169 61.876 62.100 -0.092 0.000 1.058 142 T CB 0.524 69.297 68.868 -0.159 0.000 0.988 142 T HN 0.521 nan 8.240 nan 0.000 0.539 143 G N -0.175 108.573 108.800 -0.088 0.000 3.008 143 G HA2 0.587 4.543 3.960 -0.007 0.000 0.181 143 G HA3 0.587 4.543 3.960 -0.007 0.000 0.181 143 G C -0.919 173.939 174.900 -0.071 0.000 1.309 143 G CA -0.853 44.205 45.100 -0.070 0.000 1.009 143 G HN 0.802 nan 8.290 nan 0.000 0.584 144 T N 2.661 117.181 114.554 -0.056 0.000 2.893 144 T HA 0.510 4.856 4.350 -0.007 0.000 0.324 144 T C -2.570 172.107 174.700 -0.039 0.000 1.082 144 T CA -0.669 61.405 62.100 -0.044 0.000 0.983 144 T CB 1.575 70.427 68.868 -0.028 0.000 1.005 144 T HN 0.164 nan 8.240 nan 0.000 0.475 145 P HA 0.137 nan 4.420 nan 0.000 0.267 145 P C 0.619 177.913 177.300 -0.008 0.000 1.200 145 P CA -0.247 62.831 63.100 -0.037 0.000 0.772 145 P CB 0.646 32.311 31.700 -0.058 0.000 0.855 146 Q N -0.136 119.666 119.800 0.004 0.000 2.280 146 Q HA 0.112 4.448 4.340 -0.007 0.000 0.201 146 Q C 0.385 176.395 176.000 0.017 0.000 0.890 146 Q CA 0.399 56.210 55.803 0.014 0.000 0.947 146 Q CB 0.012 28.760 28.738 0.018 0.000 1.081 146 Q HN 0.589 nan 8.270 nan 0.000 0.502 147 S N -1.815 113.895 115.700 0.018 0.000 2.634 147 S HA 0.537 5.003 4.470 -0.007 0.000 0.296 147 S C -2.354 172.240 174.600 -0.010 0.000 1.104 147 S CA -1.396 56.806 58.200 0.004 0.000 0.920 147 S CB 2.439 65.646 63.200 0.013 0.000 1.111 147 S HN -0.280 nan 8.310 nan 0.000 0.493 148 P HA -0.065 nan 4.420 nan 0.000 0.218 148 P C 1.133 178.293 177.300 -0.232 0.000 1.149 148 P CA 0.935 63.927 63.100 -0.180 0.000 0.817 148 P CB -0.208 31.320 31.700 -0.288 0.000 0.785 149 Y N 0.867 121.010 120.300 -0.263 0.000 2.145 149 Y HA -0.142 4.404 4.550 -0.007 0.000 0.286 149 Y C 2.423 178.299 175.900 -0.039 0.000 1.145 149 Y CA 2.220 60.251 58.100 -0.115 0.000 1.148 149 Y CB -1.199 37.187 38.460 -0.123 0.000 0.981 149 Y HN -0.118 nan 8.280 nan 0.000 0.507 150 G N 0.260 108.955 108.800 -0.175 0.000 2.418 150 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 150 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 150 G C 1.696 176.483 174.900 -0.188 0.000 1.158 150 G CA 0.965 45.916 45.100 -0.249 0.000 0.771 150 G HN 0.397 nan 8.290 nan 0.000 0.545 151 K N 0.849 121.204 120.400 -0.074 0.000 2.057 151 K HA -0.106 4.210 4.320 -0.007 0.000 0.207 151 K C 3.034 179.667 176.600 0.055 0.000 1.049 151 K CA 1.507 57.808 56.287 0.024 0.000 0.931 151 K CB -0.201 32.395 32.500 0.159 0.000 0.714 151 K HN 0.468 nan 8.250 nan 0.000 0.440 152 S N 1.198 116.906 115.700 0.014 0.000 2.383 152 S HA -0.136 4.329 4.470 -0.007 0.000 0.229 152 S C 1.845 176.457 174.600 0.021 0.000 1.030 152 S CA 0.988 59.229 58.200 0.068 0.000 1.002 152 S CB -0.087 63.112 63.200 -0.002 0.000 0.829 152 S HN 0.095 nan 8.310 nan 0.000 0.467 153 K N 0.940 121.276 120.400 -0.107 0.000 2.062 153 K HA 0.165 4.481 4.320 -0.007 0.000 0.205 153 K C 2.123 178.736 176.600 0.022 0.000 1.051 153 K CA 0.848 57.120 56.287 -0.025 0.000 0.941 153 K CB -1.046 31.310 32.500 -0.240 0.000 0.719 153 K HN 0.434 nan 8.250 nan 0.000 0.440 154 L N 1.117 122.307 121.223 -0.056 0.000 2.056 154 L HA -0.050 4.286 4.340 -0.007 0.000 0.207 154 L C 2.161 179.006 176.870 -0.040 0.000 1.078 154 L CA 1.527 56.330 54.840 -0.061 0.000 0.749 154 L CB -0.470 41.539 42.059 -0.084 0.000 0.901 154 L HN 0.111 nan 8.230 nan 0.000 0.433 155 M N -1.754 117.839 119.600 -0.013 0.000 2.080 155 M HA -0.229 4.247 4.480 -0.007 0.000 0.260 155 M C 2.091 178.352 176.300 -0.065 0.000 1.068 155 M CA 1.829 57.115 55.300 -0.022 0.000 1.109 155 M CB -0.436 32.183 32.600 0.031 0.000 1.342 155 M HN 0.163 nan 8.290 nan 0.000 0.405 156 V N 0.287 120.160 119.914 -0.069 0.000 2.343 156 V HA -0.249 3.867 4.120 -0.007 0.000 0.247 156 V C 2.103 178.047 176.094 -0.250 0.000 1.051 156 V CA 1.842 64.012 62.300 -0.217 0.000 1.036 156 V CB -0.768 30.837 31.823 -0.363 0.000 0.654 156 V HN 0.480 nan 8.190 nan 0.000 0.451 157 E N -0.244 119.892 120.200 -0.107 0.000 2.085 157 E HA -0.291 4.055 4.350 -0.007 0.000 0.194 157 E C 2.329 178.865 176.600 -0.107 0.000 0.994 157 E CA 1.487 57.847 56.400 -0.065 0.000 0.801 157 E CB -0.154 29.541 29.700 -0.010 0.000 0.743 157 E HN 0.685 nan 8.360 nan 0.000 0.453 158 Q N 0.291 120.027 119.800 -0.106 0.000 2.079 158 Q HA -0.128 4.208 4.340 -0.007 0.000 0.200 158 Q C 2.299 178.216 176.000 -0.138 0.000 0.974 158 Q CA 0.996 56.733 55.803 -0.110 0.000 0.840 158 Q CB -0.063 28.620 28.738 -0.093 0.000 0.898 158 Q HN 0.318 nan 8.270 nan 0.000 0.430 159 I N 0.556 121.029 120.570 -0.162 0.000 2.226 159 I HA -0.303 3.863 4.170 -0.007 0.000 0.245 159 I C 2.115 178.081 176.117 -0.251 0.000 1.100 159 I CA 1.077 62.258 61.300 -0.197 0.000 1.374 159 I CB -0.187 37.691 38.000 -0.204 0.000 1.057 159 I HN 0.211 nan 8.210 nan 0.000 0.413 160 L N -0.133 120.930 121.223 -0.266 0.000 2.046 160 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 160 L C 2.602 179.336 176.870 -0.228 0.000 1.077 160 L CA 1.552 56.221 54.840 -0.285 0.000 0.747 160 L CB -0.915 41.014 42.059 -0.216 0.000 0.896 160 L HN 0.267 nan 8.230 nan 0.000 0.432 161 T N -1.099 113.353 114.554 -0.170 0.000 2.708 161 T HA -0.171 4.175 4.350 -0.007 0.000 0.266 161 T C 1.457 176.062 174.700 -0.159 0.000 1.037 161 T CA 1.448 63.463 62.100 -0.141 0.000 1.146 161 T CB -0.220 68.582 68.868 -0.110 0.000 0.865 161 T HN 0.292 nan 8.240 nan 0.000 0.435 162 D N 0.884 121.183 120.400 -0.169 0.000 2.144 162 D HA -0.032 4.604 4.640 -0.007 0.000 0.199 162 D C 2.016 178.186 176.300 -0.217 0.000 0.984 162 D CA 0.486 54.385 54.000 -0.167 0.000 0.834 162 D CB -0.422 40.284 40.800 -0.156 0.000 0.955 162 D HN 0.191 nan 8.370 nan 0.000 0.465 163 L N 0.825 121.870 121.223 -0.296 0.000 2.046 163 L HA -0.137 4.198 4.340 -0.007 0.000 0.208 163 L C 2.058 178.670 176.870 -0.431 0.000 1.077 163 L CA 1.711 56.296 54.840 -0.424 0.000 0.747 163 L CB -0.618 41.066 42.059 -0.625 0.000 0.896 163 L HN -0.088 nan 8.230 nan 0.000 0.432 164 Q N 0.236 119.836 119.800 -0.333 0.000 2.124 164 Q HA -0.283 4.052 4.340 -0.007 0.000 0.202 164 Q C 2.310 178.225 176.000 -0.142 0.000 0.977 164 Q CA 2.016 57.694 55.803 -0.208 0.000 0.850 164 Q CB -0.151 28.521 28.738 -0.109 0.000 0.901 164 Q HN 0.658 nan 8.270 nan 0.000 0.429 165 K N -0.469 119.846 120.400 -0.141 0.000 2.097 165 K HA -0.099 4.217 4.320 -0.007 0.000 0.206 165 K C 1.803 178.343 176.600 -0.100 0.000 1.049 165 K CA 1.247 57.473 56.287 -0.102 0.000 0.933 165 K CB -0.090 32.352 32.500 -0.097 0.000 0.717 165 K HN 0.164 nan 8.250 nan 0.000 0.442 166 A N 0.044 122.780 122.820 -0.141 0.000 2.067 166 A HA 0.003 4.318 4.320 -0.007 0.000 0.217 166 A C 0.604 178.119 177.584 -0.115 0.000 1.156 166 A CA 0.677 52.637 52.037 -0.127 0.000 0.683 166 A CB 0.251 19.157 19.000 -0.156 0.000 0.808 166 A HN 0.282 nan 8.150 nan 0.000 0.455 167 Q N -0.650 119.062 119.800 -0.147 0.000 3.122 167 Q HA 0.189 4.525 4.340 -0.007 0.000 0.282 167 Q C -2.359 173.665 176.000 0.041 0.000 0.947 167 Q CA -1.632 54.131 55.803 -0.066 0.000 0.812 167 Q CB 1.258 29.864 28.738 -0.220 0.000 1.333 167 Q HN 0.367 nan 8.270 nan 0.000 0.430 168 P HA -0.161 nan 4.420 nan 0.000 0.229 168 P C 0.477 177.844 177.300 0.113 0.000 1.150 168 P CA 1.150 64.284 63.100 0.057 0.000 0.765 168 P CB 0.293 32.006 31.700 0.022 0.000 0.783 169 D N -2.761 117.738 120.400 0.165 0.000 2.355 169 D HA -0.101 4.535 4.640 -0.007 0.000 0.218 169 D C 0.341 176.751 176.300 0.184 0.000 1.004 169 D CA -0.173 53.913 54.000 0.144 0.000 0.880 169 D CB -0.876 39.982 40.800 0.098 0.000 0.911 169 D HN 0.086 nan 8.370 nan 0.000 0.528 170 W N 1.444 122.736 121.300 -0.012 0.000 2.158 170 W HA 0.337 4.994 4.660 -0.006 0.000 0.339 170 W C 0.737 177.264 176.519 0.013 0.000 1.294 170 W CA -0.384 56.957 57.345 -0.006 0.000 1.231 170 W CB 0.835 30.270 29.460 -0.042 0.000 1.143 170 W HN -0.243 nan 8.180 nan 0.000 0.571 171 S N 4.551 120.373 115.700 0.203 0.000 2.498 171 S HA 0.669 5.134 4.470 -0.007 0.000 0.324 171 S C -0.923 173.833 174.600 0.260 0.000 1.071 171 S CA -0.594 57.740 58.200 0.224 0.000 1.113 171 S CB -0.351 62.989 63.200 0.234 0.000 0.976 171 S HN 0.323 nan 8.310 nan 0.000 0.462 172 I N 4.072 124.750 120.570 0.180 0.000 2.447 172 I HA 0.509 4.674 4.170 -0.007 0.000 0.287 172 I C -0.031 176.208 176.117 0.203 0.000 1.023 172 I CA -0.831 60.628 61.300 0.266 0.000 1.083 172 I CB 1.840 39.983 38.000 0.237 0.000 1.245 172 I HN 0.702 nan 8.210 nan 0.000 0.434 173 A N 7.832 130.818 122.820 0.277 0.000 2.276 173 A HA 0.756 5.072 4.320 -0.007 0.000 0.316 173 A C -0.568 177.138 177.584 0.203 0.000 1.229 173 A CA -0.455 51.734 52.037 0.253 0.000 0.851 173 A CB 0.550 19.682 19.000 0.219 0.000 1.165 173 A HN 0.725 nan 8.150 nan 0.000 0.513 174 L N 4.033 125.351 121.223 0.159 0.000 2.272 174 L HA 0.319 4.655 4.340 -0.007 0.000 0.284 174 L C -0.825 176.093 176.870 0.080 0.000 1.045 174 L CA -0.120 54.804 54.840 0.140 0.000 0.842 174 L CB 0.537 42.653 42.059 0.096 0.000 1.224 174 L HN 0.575 nan 8.230 nan 0.000 0.430 175 L N 4.574 125.804 121.223 0.011 0.000 2.259 175 L HA 0.394 4.730 4.340 -0.007 0.000 0.288 175 L C 0.323 177.172 176.870 -0.034 0.000 1.051 175 L CA -0.406 54.453 54.840 0.031 0.000 0.824 175 L CB 0.472 42.528 42.059 -0.005 0.000 1.206 175 L HN 0.551 nan 8.230 nan 0.000 0.429 176 R N 3.218 123.783 120.500 0.108 0.000 2.248 176 R HA 0.275 4.611 4.340 -0.007 0.000 0.337 176 R C -0.962 175.541 176.300 0.337 0.000 1.106 176 R CA -0.549 55.604 56.100 0.087 0.000 0.959 176 R CB 0.164 30.543 30.300 0.132 0.000 1.075 176 R HN 0.301 nan 8.270 nan 0.000 0.480 177 Y N 2.503 122.863 120.300 0.099 0.000 2.336 177 Y HA 0.100 4.646 4.550 -0.006 0.000 0.331 177 Y C 0.970 176.926 175.900 0.094 0.000 1.211 177 Y CA -1.005 57.212 58.100 0.194 0.000 1.346 177 Y CB 0.033 38.583 38.460 0.151 0.000 1.271 177 Y HN 0.365 nan 8.280 nan 0.000 0.538 178 F N 0.568 120.733 119.950 0.359 0.000 2.435 178 F HA 0.204 4.726 4.527 -0.007 0.000 0.233 178 F C 0.376 176.302 175.800 0.209 0.000 1.206 178 F CA -0.058 58.110 58.000 0.281 0.000 0.972 178 F CB -0.280 38.852 39.000 0.220 0.000 1.024 178 F HN 0.260 nan 8.300 nan 0.000 0.623 179 N N 0.783 119.635 118.700 0.254 0.000 2.696 179 N HA 0.319 5.055 4.740 -0.007 0.000 0.246 179 N C -2.878 172.779 175.510 0.244 0.000 1.057 179 N CA -1.530 51.613 53.050 0.155 0.000 0.867 179 N CB 0.992 39.388 38.487 -0.152 0.000 1.141 179 N HN -0.127 nan 8.380 nan 0.000 0.517 180 P HA 0.088 nan 4.420 nan 0.000 0.271 180 P C -0.445 177.019 177.300 0.274 0.000 1.220 180 P CA -0.225 62.987 63.100 0.187 0.000 0.768 180 P CB 0.872 32.609 31.700 0.062 0.000 0.848 181 V N -0.275 119.753 119.914 0.189 0.000 3.202 181 V HA 0.987 5.103 4.120 -0.007 0.000 0.306 181 V C -0.008 176.054 176.094 -0.053 0.000 1.283 181 V CA -0.335 62.066 62.300 0.168 0.000 1.065 181 V CB 1.277 33.190 31.823 0.149 0.000 1.079 181 V HN 0.936 nan 8.190 nan 0.000 0.448 182 G N -0.574 108.175 108.800 -0.085 0.000 2.631 182 G HA2 0.548 4.503 3.960 -0.007 0.000 0.504 182 G HA3 0.548 4.503 3.960 -0.007 0.000 0.504 182 G C -0.406 174.389 174.900 -0.175 0.000 1.306 182 G CA -0.115 44.758 45.100 -0.378 0.000 0.897 182 G HN 2.818 nan 8.290 nan 0.000 0.520 183 A N -1.143 121.601 122.820 -0.128 0.000 2.610 183 A HA 0.750 5.066 4.320 -0.007 0.000 0.291 183 A C -0.303 177.457 177.584 0.292 0.000 1.086 183 A CA 0.176 52.265 52.037 0.087 0.000 0.677 183 A CB 1.171 20.236 19.000 0.109 0.000 1.278 183 A HN 1.888 nan 8.150 nan 0.000 0.414 184 H N 1.602 120.888 119.070 0.361 0.000 3.001 184 H HA 0.088 4.640 4.556 -0.007 0.000 0.334 184 H C -1.455 174.020 175.328 0.246 0.000 1.034 184 H CA -0.283 55.940 56.048 0.291 0.000 1.420 184 H CB 1.245 31.088 29.762 0.136 0.000 1.405 184 H HN 0.300 nan 8.280 nan 0.000 0.593 185 P HA -0.183 nan 4.420 nan 0.000 0.220 185 P C 1.398 178.880 177.300 0.304 0.000 1.144 185 P CA 1.596 64.751 63.100 0.091 0.000 0.800 185 P CB 0.010 31.663 31.700 -0.080 0.000 0.772 186 S N -1.268 114.710 115.700 0.464 0.000 2.447 186 S HA 0.072 4.538 4.470 -0.007 0.000 0.233 186 S C 1.863 176.641 174.600 0.295 0.000 1.006 186 S CA 0.962 59.413 58.200 0.418 0.000 0.957 186 S CB -1.611 61.823 63.200 0.390 0.000 0.773 186 S HN 0.329 nan 8.310 nan 0.000 0.507 187 G N 0.980 109.964 108.800 0.307 0.000 2.162 187 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.260 187 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.260 187 G C 0.290 175.361 174.900 0.285 0.000 0.976 187 G CA 0.457 45.595 45.100 0.063 0.000 0.655 187 G HN 0.568 nan 8.290 nan 0.000 0.533 188 D N -0.468 120.083 120.400 0.253 0.000 2.398 188 D HA 0.323 4.958 4.640 -0.007 0.000 0.210 188 D C 0.991 177.281 176.300 -0.017 0.000 1.094 188 D CA 0.369 54.482 54.000 0.189 0.000 0.839 188 D CB 0.349 41.217 40.800 0.113 0.000 0.963 188 D HN 0.476 nan 8.370 nan 0.000 0.506 189 M N -0.108 119.380 119.600 -0.185 0.000 2.433 189 M HA 0.533 5.009 4.480 -0.007 0.000 0.290 189 M C -0.651 175.084 176.300 -0.942 0.000 1.173 189 M CA -0.438 54.528 55.300 -0.557 0.000 0.905 189 M CB 2.923 35.267 32.600 -0.426 0.000 1.692 189 M HN 0.050 nan 8.290 nan 0.000 0.462 190 G N 1.341 109.281 108.800 -1.433 0.000 2.427 190 G HA2 0.204 4.160 3.960 -0.007 0.000 0.306 190 G HA3 0.204 4.160 3.960 -0.007 0.000 0.306 190 G C -2.027 172.528 174.900 -0.575 0.000 1.280 190 G CA -0.736 43.649 45.100 -1.191 0.000 0.837 190 G HN 0.648 nan 8.290 nan 0.000 0.482 191 E N -0.106 119.846 120.200 -0.414 0.000 2.316 191 E HA 0.357 4.703 4.350 -0.007 0.000 0.275 191 E C -1.111 175.566 176.600 0.130 0.000 1.029 191 E CA -0.185 55.963 56.400 -0.420 0.000 0.871 191 E CB 0.983 30.099 29.700 -0.974 0.000 1.022 191 E HN 0.296 nan 8.360 nan 0.000 0.418 192 D N 6.072 126.580 120.400 0.181 0.000 2.607 192 D HA 0.259 4.895 4.640 -0.007 0.000 0.318 192 D C -2.420 173.964 176.300 0.140 0.000 1.212 192 D CA -1.929 52.234 54.000 0.272 0.000 0.861 192 D CB 0.602 41.673 40.800 0.453 0.000 1.064 192 D HN 0.225 nan 8.370 nan 0.000 0.500 193 P HA 0.142 nan 4.420 nan 0.000 0.271 193 P C -0.483 176.845 177.300 0.048 0.000 1.218 193 P CA -0.282 62.846 63.100 0.047 0.000 0.780 193 P CB 0.795 32.508 31.700 0.022 0.000 0.901 194 Q N 1.090 120.919 119.800 0.049 0.000 2.271 194 Q HA 0.531 4.867 4.340 -0.007 0.000 0.258 194 Q C 0.953 176.973 176.000 0.033 0.000 0.936 194 Q CA 0.091 55.919 55.803 0.040 0.000 0.909 194 Q CB 1.531 30.297 28.738 0.047 0.000 1.253 194 Q HN 0.893 nan 8.270 nan 0.000 0.440 195 G N 2.076 110.888 108.800 0.020 0.000 2.584 195 G HA2 -0.259 3.696 3.960 -0.007 0.000 0.229 195 G HA3 -0.259 3.696 3.960 -0.007 0.000 0.229 195 G C -0.277 174.633 174.900 0.016 0.000 1.320 195 G CA -0.692 44.420 45.100 0.020 0.000 0.891 195 G HN 0.589 nan 8.290 nan 0.000 0.573 196 I N 3.220 123.813 120.570 0.038 0.000 2.517 196 I HA 0.237 4.403 4.170 -0.007 0.000 0.285 196 I C -1.528 174.644 176.117 0.092 0.000 1.106 196 I CA -1.229 60.109 61.300 0.064 0.000 1.402 196 I CB 0.729 38.803 38.000 0.123 0.000 1.399 196 I HN 0.260 nan 8.210 nan 0.000 0.535 197 P HA 0.193 nan 4.420 nan 0.000 0.275 197 P C -0.486 176.935 177.300 0.202 0.000 1.227 197 P CA -0.235 62.932 63.100 0.113 0.000 0.781 197 P CB 0.723 32.462 31.700 0.066 0.000 0.906 198 N N 0.741 119.526 118.700 0.142 0.000 2.395 198 N HA -0.025 4.710 4.740 -0.007 0.000 0.175 198 N C 0.075 175.681 175.510 0.161 0.000 1.029 198 N CA 0.299 53.437 53.050 0.146 0.000 0.897 198 N CB -0.199 38.336 38.487 0.080 0.000 0.991 198 N HN 0.471 nan 8.380 nan 0.000 0.441 199 N N 0.403 119.186 118.700 0.139 0.000 2.513 199 N HA 0.116 4.852 4.740 -0.007 0.000 0.274 199 N C 0.629 176.220 175.510 0.135 0.000 1.189 199 N CA -0.537 52.597 53.050 0.140 0.000 0.975 199 N CB 1.298 39.861 38.487 0.127 0.000 1.157 199 N HN -0.036 nan 8.380 nan 0.000 0.465 200 L N 1.625 122.917 121.223 0.115 0.000 1.989 200 L HA -0.122 4.214 4.340 -0.007 0.000 0.211 200 L C 1.978 178.847 176.870 -0.002 0.000 1.071 200 L CA 1.798 56.658 54.840 0.033 0.000 0.749 200 L CB -0.537 41.537 42.059 0.025 0.000 0.890 200 L HN 0.728 nan 8.230 nan 0.000 0.431 201 M N -0.090 119.512 119.600 0.003 0.000 2.065 201 M HA -0.108 4.368 4.480 -0.007 0.000 0.259 201 M C -0.800 175.475 176.300 -0.042 0.000 1.069 201 M CA 2.305 57.587 55.300 -0.030 0.000 1.110 201 M CB -1.305 31.314 32.600 0.031 0.000 1.328 201 M HN 0.158 nan 8.290 nan 0.000 0.405 202 P HA -0.174 nan 4.420 nan 0.000 0.218 202 P C 1.279 178.556 177.300 -0.037 0.000 1.149 202 P CA 1.427 64.526 63.100 -0.001 0.000 0.817 202 P CB -0.463 31.240 31.700 0.006 0.000 0.785 203 Y N 0.676 120.921 120.300 -0.092 0.000 2.145 203 Y HA -0.148 4.398 4.550 -0.007 0.000 0.286 203 Y C 2.455 178.248 175.900 -0.179 0.000 1.145 203 Y CA 1.329 59.368 58.100 -0.100 0.000 1.148 203 Y CB -1.026 37.386 38.460 -0.081 0.000 0.981 203 Y HN -0.243 nan 8.280 nan 0.000 0.507 204 I N -0.362 120.191 120.570 -0.028 0.000 2.163 204 I HA -0.390 3.775 4.170 -0.007 0.000 0.243 204 I C 2.598 178.388 176.117 -0.545 0.000 1.085 204 I CA 1.362 62.478 61.300 -0.306 0.000 1.347 204 I CB -0.688 36.990 38.000 -0.537 0.000 1.044 204 I HN 0.310 nan 8.210 nan 0.000 0.408 205 A N -0.102 122.381 122.820 -0.560 0.000 1.940 205 A HA -0.265 4.051 4.320 -0.007 0.000 0.219 205 A C 2.221 179.776 177.584 -0.049 0.000 1.176 205 A CA 1.604 53.473 52.037 -0.280 0.000 0.631 205 A CB -0.558 18.480 19.000 0.064 0.000 0.814 205 A HN 0.513 nan 8.150 nan 0.000 0.446 206 Q N -0.753 118.958 119.800 -0.149 0.000 2.230 206 Q HA -0.038 4.298 4.340 -0.007 0.000 0.202 206 Q C 2.054 177.968 176.000 -0.144 0.000 0.963 206 Q CA 1.181 56.888 55.803 -0.159 0.000 0.866 206 Q CB -0.167 28.403 28.738 -0.280 0.000 0.931 206 Q HN 0.514 nan 8.270 nan 0.000 0.452 207 V N 0.781 120.600 119.914 -0.160 0.000 2.379 207 V HA -0.222 3.894 4.120 -0.007 0.000 0.245 207 V C 2.227 178.306 176.094 -0.026 0.000 1.044 207 V CA 1.807 64.062 62.300 -0.075 0.000 1.036 207 V CB -0.716 31.098 31.823 -0.014 0.000 0.664 207 V HN 0.358 nan 8.190 nan 0.000 0.453 208 A N -0.756 122.048 122.820 -0.026 0.000 1.930 208 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 208 A C 2.343 180.054 177.584 0.211 0.000 1.175 208 A CA 1.854 53.916 52.037 0.041 0.000 0.627 208 A CB -0.627 18.396 19.000 0.039 0.000 0.815 208 A HN 0.329 nan 8.150 nan 0.000 0.443 209 V N -0.733 119.354 119.914 0.289 0.000 3.141 209 V HA 0.229 4.345 4.120 -0.007 0.000 0.265 209 V C 1.578 177.743 176.094 0.118 0.000 1.126 209 V CA 1.635 64.101 62.300 0.277 0.000 1.141 209 V CB -0.409 31.506 31.823 0.153 0.000 0.743 209 V HN 1.256 nan 8.190 nan 0.000 0.492 210 G N 0.114 108.954 108.800 0.066 0.000 2.144 210 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.218 210 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.218 210 G C 0.917 175.812 174.900 -0.009 0.000 0.988 210 G CA 0.563 45.678 45.100 0.025 0.000 0.659 210 G HN 0.477 nan 8.290 nan 0.000 0.522 211 R N -0.062 120.419 120.500 -0.032 0.000 2.100 211 R HA 0.203 4.539 4.340 -0.007 0.000 0.220 211 R C 1.340 177.599 176.300 -0.068 0.000 1.091 211 R CA 0.865 56.930 56.100 -0.058 0.000 0.986 211 R CB 0.049 30.296 30.300 -0.088 0.000 0.888 211 R HN 0.458 nan 8.270 nan 0.000 0.444 212 R N -0.374 120.074 120.500 -0.086 0.000 2.832 212 R HA 0.128 4.464 4.340 -0.007 0.000 0.271 212 R C -0.281 176.017 176.300 -0.003 0.000 0.996 212 R CA -0.583 55.475 56.100 -0.070 0.000 0.977 212 R CB 1.375 31.553 30.300 -0.204 0.000 1.168 212 R HN -0.008 nan 8.270 nan 0.000 0.482 213 D N 0.315 120.739 120.400 0.040 0.000 2.087 213 D HA -0.061 4.575 4.640 -0.007 0.000 0.201 213 D C -0.101 176.244 176.300 0.075 0.000 0.980 213 D CA 1.371 55.397 54.000 0.044 0.000 0.849 213 D CB 0.358 41.178 40.800 0.034 0.000 1.001 213 D HN 0.261 nan 8.370 nan 0.000 0.452 214 S N -1.244 114.548 115.700 0.153 0.000 2.546 214 S HA 0.463 4.929 4.470 -0.007 0.000 0.274 214 S C -1.555 173.202 174.600 0.262 0.000 1.121 214 S CA -0.936 57.385 58.200 0.201 0.000 0.887 214 S CB 0.853 64.203 63.200 0.251 0.000 1.094 214 S HN 0.248 nan 8.310 nan 0.000 0.474 215 L N 4.637 125.932 121.223 0.120 0.000 2.360 215 L HA 0.745 5.081 4.340 -0.007 0.000 0.276 215 L C 0.129 176.702 176.870 -0.495 0.000 1.121 215 L CA 0.205 54.963 54.840 -0.137 0.000 0.845 215 L CB 0.585 42.545 42.059 -0.165 0.000 1.143 215 L HN 0.720 nan 8.230 nan 0.000 0.452 216 A N 7.029 129.402 122.820 -0.745 0.000 2.269 216 A HA 0.495 4.811 4.320 -0.007 0.000 0.302 216 A C -0.113 176.825 177.584 -1.078 0.000 1.266 216 A CA -0.458 50.972 52.037 -1.011 0.000 0.894 216 A CB -0.328 18.378 19.000 -0.490 0.000 1.147 216 A HN 0.749 nan 8.150 nan 0.000 0.537 217 I N 3.518 123.601 120.570 -0.811 0.000 2.301 217 I HA 0.129 4.294 4.170 -0.007 0.000 0.292 217 I C -0.751 175.220 176.117 -0.243 0.000 1.046 217 I CA -0.265 60.697 61.300 -0.564 0.000 1.282 217 I CB 0.399 38.128 38.000 -0.451 0.000 1.409 217 I HN 0.511 nan 8.210 nan 0.000 0.484 218 F N 5.378 125.330 119.950 0.003 0.000 2.541 218 F HA 0.416 4.939 4.527 -0.007 0.000 0.347 218 F C 1.189 177.096 175.800 0.179 0.000 1.242 218 F CA -0.606 57.440 58.000 0.076 0.000 1.123 218 F CB -0.717 38.324 39.000 0.068 0.000 1.354 218 F HN 0.645 nan 8.300 nan 0.000 0.621 219 G N 3.214 112.188 108.800 0.290 0.000 3.039 219 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.686 219 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.686 219 G C -0.179 174.805 174.900 0.141 0.000 1.066 219 G CA -0.523 44.641 45.100 0.108 0.000 0.774 219 G HN 0.813 nan 8.290 nan 0.000 0.591 220 N N 0.169 118.851 118.700 -0.031 0.000 2.184 220 N HA 0.150 4.886 4.740 -0.007 0.000 0.234 220 N C 0.469 175.892 175.510 -0.145 0.000 1.282 220 N CA 0.671 53.653 53.050 -0.113 0.000 0.877 220 N CB 0.723 38.871 38.487 -0.566 0.000 1.184 220 N HN 0.652 nan 8.380 nan 0.000 0.510 221 D N -0.924 119.367 120.400 -0.182 0.000 2.538 221 D HA 0.092 4.727 4.640 -0.007 0.000 0.231 221 D C -0.430 175.792 176.300 -0.130 0.000 1.229 221 D CA -0.551 53.354 54.000 -0.159 0.000 0.828 221 D CB -0.607 40.095 40.800 -0.164 0.000 1.035 221 D HN 0.022 nan 8.370 nan 0.000 0.495 222 Y N 1.283 121.598 120.300 0.024 0.000 2.330 222 Y HA 0.306 4.852 4.550 -0.008 0.000 0.341 222 Y C -1.480 174.442 175.900 0.036 0.000 1.278 222 Y CA -1.877 56.248 58.100 0.043 0.000 1.453 222 Y CB 0.396 38.893 38.460 0.062 0.000 1.342 222 Y HN -0.106 nan 8.280 nan 0.000 0.590 223 P HA 0.106 nan 4.420 nan 0.000 0.214 223 P C -0.784 176.596 177.300 0.134 0.000 1.826 223 P CA -0.111 63.079 63.100 0.149 0.000 0.977 223 P CB -0.449 31.328 31.700 0.128 0.000 1.930 224 T N -3.749 110.884 114.554 0.133 0.000 2.907 224 T HA 0.275 4.620 4.350 -0.007 0.000 0.290 224 T C 1.165 175.911 174.700 0.075 0.000 1.066 224 T CA -0.767 61.397 62.100 0.106 0.000 1.012 224 T CB 2.111 71.043 68.868 0.108 0.000 1.184 224 T HN 0.086 nan 8.240 nan 0.000 0.522 225 E N 0.430 120.664 120.200 0.056 0.000 2.130 225 E HA -0.255 4.091 4.350 -0.007 0.000 0.196 225 E C 1.005 177.624 176.600 0.031 0.000 0.998 225 E CA 2.225 58.647 56.400 0.036 0.000 0.806 225 E CB -0.099 29.612 29.700 0.019 0.000 0.738 225 E HN 0.800 nan 8.360 nan 0.000 0.459 226 D N -2.331 118.092 120.400 0.038 0.000 2.433 226 D HA 0.138 4.774 4.640 -0.007 0.000 0.211 226 D C 1.189 177.509 176.300 0.033 0.000 1.114 226 D CA 0.610 54.629 54.000 0.032 0.000 0.837 226 D CB 0.614 41.434 40.800 0.033 0.000 0.984 226 D HN 0.315 nan 8.370 nan 0.000 0.505 227 G N 0.169 109.008 108.800 0.065 0.000 2.199 227 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.254 227 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.254 227 G C 0.530 175.543 174.900 0.187 0.000 0.982 227 G CA 0.646 45.798 45.100 0.086 0.000 0.632 227 G HN 0.870 nan 8.290 nan 0.000 0.529 228 T N -0.950 113.710 114.554 0.176 0.000 2.927 228 T HA 0.685 5.030 4.350 -0.007 0.000 0.281 228 T C 0.976 175.779 174.700 0.172 0.000 0.998 228 T CA 0.392 62.629 62.100 0.229 0.000 1.019 228 T CB 1.844 70.813 68.868 0.167 0.000 1.061 228 T HN 1.518 nan 8.240 nan 0.000 0.518 229 G N 0.162 109.033 108.800 0.119 0.000 2.491 229 G HA2 0.478 4.434 3.960 -0.007 0.000 0.242 229 G HA3 0.478 4.434 3.960 -0.007 0.000 0.242 229 G C -0.704 174.185 174.900 -0.018 0.000 1.266 229 G CA -0.543 44.507 45.100 -0.084 0.000 0.844 229 G HN 0.800 nan 8.290 nan 0.000 0.571 230 V N 3.854 123.734 119.914 -0.057 0.000 2.495 230 V HA 0.647 4.763 4.120 -0.007 0.000 0.298 230 V C -0.051 175.966 176.094 -0.129 0.000 1.031 230 V CA -0.787 61.505 62.300 -0.013 0.000 0.871 230 V CB 1.515 33.373 31.823 0.059 0.000 0.988 230 V HN 0.789 nan 8.190 nan 0.000 0.432 231 R N 1.771 122.180 120.500 -0.151 0.000 2.855 231 R HA 0.450 4.786 4.340 -0.007 0.000 0.266 231 R C -1.357 174.720 176.300 -0.372 0.000 1.034 231 R CA -0.889 54.947 56.100 -0.439 0.000 0.944 231 R CB 1.780 31.648 30.300 -0.721 0.000 1.219 231 R HN 0.665 nan 8.270 nan 0.000 0.474 232 D N 1.458 121.671 120.400 -0.312 0.000 2.443 232 D HA 0.205 4.841 4.640 -0.007 0.000 0.221 232 D C -0.847 175.330 176.300 -0.204 0.000 1.097 232 D CA -0.254 53.677 54.000 -0.116 0.000 0.865 232 D CB 0.133 40.977 40.800 0.073 0.000 1.034 232 D HN 0.208 nan 8.370 nan 0.000 0.511 233 Y N 2.732 123.090 120.300 0.096 0.000 2.304 233 Y HA 0.355 4.902 4.550 -0.006 0.000 0.328 233 Y C 0.671 176.643 175.900 0.121 0.000 1.123 233 Y CA -0.556 57.609 58.100 0.109 0.000 1.218 233 Y CB 1.209 39.710 38.460 0.069 0.000 1.207 233 Y HN 0.295 nan 8.280 nan 0.000 0.495 234 I N 3.190 123.922 120.570 0.271 0.000 2.533 234 I HA 0.272 4.438 4.170 -0.007 0.000 0.290 234 I C -0.704 175.534 176.117 0.203 0.000 1.056 234 I CA -0.857 60.582 61.300 0.232 0.000 1.057 234 I CB 0.986 39.134 38.000 0.247 0.000 1.240 234 I HN 0.630 nan 8.210 nan 0.000 0.423 235 H N 6.439 125.575 119.070 0.109 0.000 2.964 235 H HA 0.019 4.570 4.556 -0.007 0.000 0.328 235 H C 0.891 176.211 175.328 -0.012 0.000 1.030 235 H CA 0.911 56.992 56.048 0.056 0.000 1.445 235 H CB 1.925 31.709 29.762 0.037 0.000 1.449 235 H HN 0.690 nan 8.280 nan 0.000 0.581 236 V N 6.439 126.288 119.914 -0.109 0.000 2.453 236 V HA -0.296 3.820 4.120 -0.007 0.000 0.252 236 V C 2.172 178.236 176.094 -0.051 0.000 1.068 236 V CA 1.817 63.962 62.300 -0.257 0.000 1.070 236 V CB -0.332 31.043 31.823 -0.746 0.000 0.664 236 V HN 0.715 nan 8.190 nan 0.000 0.461 237 M N -0.998 118.780 119.600 0.297 0.000 2.175 237 M HA -0.110 4.365 4.480 -0.007 0.000 0.264 237 M C 1.936 178.312 176.300 0.126 0.000 1.063 237 M CA 1.672 57.061 55.300 0.148 0.000 1.119 237 M CB -1.279 31.327 32.600 0.010 0.000 1.377 237 M HN 0.387 nan 8.290 nan 0.000 0.415 238 D N 0.495 121.003 120.400 0.180 0.000 2.117 238 D HA -0.099 4.537 4.640 -0.007 0.000 0.198 238 D C 2.061 178.594 176.300 0.388 0.000 0.982 238 D CA 0.837 55.013 54.000 0.293 0.000 0.828 238 D CB -0.147 40.829 40.800 0.294 0.000 0.967 238 D HN 0.177 nan 8.370 nan 0.000 0.464 239 L N 1.258 122.604 121.223 0.205 0.000 2.017 239 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 239 L C 2.230 179.151 176.870 0.085 0.000 1.073 239 L CA 1.816 56.692 54.840 0.059 0.000 0.745 239 L CB -0.931 41.051 42.059 -0.128 0.000 0.894 239 L HN -0.048 nan 8.230 nan 0.000 0.432 240 A N -0.719 122.112 122.820 0.019 0.000 1.873 240 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 240 A C 2.023 179.678 177.584 0.117 0.000 1.193 240 A CA 2.086 54.138 52.037 0.025 0.000 0.629 240 A CB -1.005 18.005 19.000 0.016 0.000 0.826 240 A HN 0.540 nan 8.150 nan 0.000 0.447 241 D N -0.427 120.065 120.400 0.152 0.000 2.123 241 D HA -0.103 4.533 4.640 -0.007 0.000 0.196 241 D C 2.058 178.421 176.300 0.104 0.000 0.992 241 D CA 1.496 55.606 54.000 0.183 0.000 0.833 241 D CB -0.815 40.143 40.800 0.263 0.000 0.954 241 D HN 0.461 nan 8.370 nan 0.000 0.455 242 G N -0.255 108.491 108.800 -0.091 0.000 2.442 242 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.219 242 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.219 242 G C 1.336 175.987 174.900 -0.414 0.000 1.141 242 G CA 0.932 45.558 45.100 -0.790 0.000 0.763 242 G HN 0.348 nan 8.290 nan 0.000 0.554 243 H N -0.408 118.527 119.070 -0.226 0.000 2.363 243 H HA 0.053 4.604 4.556 -0.007 0.000 0.301 243 H C 2.762 178.033 175.328 -0.095 0.000 1.074 243 H CA 1.055 57.029 56.048 -0.122 0.000 1.354 243 H CB -0.212 29.553 29.762 0.006 0.000 1.397 243 H HN 0.200 nan 8.280 nan 0.000 0.516 244 V N -0.102 119.854 119.914 0.069 0.000 2.295 244 V HA -0.230 3.886 4.120 -0.007 0.000 0.246 244 V C 2.379 178.467 176.094 -0.010 0.000 1.049 244 V CA 1.566 63.881 62.300 0.025 0.000 1.024 244 V CB -0.648 31.223 31.823 0.080 0.000 0.648 244 V HN 0.249 nan 8.190 nan 0.000 0.447 245 V N 0.389 120.294 119.914 -0.014 0.000 2.295 245 V HA -0.259 3.856 4.120 -0.007 0.000 0.246 245 V C 2.755 178.795 176.094 -0.090 0.000 1.049 245 V CA 2.054 64.340 62.300 -0.025 0.000 1.024 245 V CB -1.251 30.576 31.823 0.007 0.000 0.648 245 V HN 0.553 nan 8.190 nan 0.000 0.447 246 A N -0.400 122.317 122.820 -0.171 0.000 1.883 246 A HA -0.309 4.007 4.320 -0.007 0.000 0.217 246 A C 2.316 179.838 177.584 -0.103 0.000 1.186 246 A CA 2.561 54.488 52.037 -0.183 0.000 0.624 246 A CB -0.576 18.273 19.000 -0.253 0.000 0.822 246 A HN 0.522 nan 8.150 nan 0.000 0.444 247 M N -0.523 119.020 119.600 -0.095 0.000 2.080 247 M HA -0.221 4.255 4.480 -0.007 0.000 0.260 247 M C 1.980 178.238 176.300 -0.070 0.000 1.068 247 M CA 2.352 57.602 55.300 -0.085 0.000 1.109 247 M CB -0.335 32.192 32.600 -0.122 0.000 1.342 247 M HN 0.563 nan 8.290 nan 0.000 0.405 248 E N -0.011 120.155 120.200 -0.056 0.000 2.072 248 E HA -0.192 4.154 4.350 -0.007 0.000 0.191 248 E C 1.905 178.499 176.600 -0.010 0.000 0.985 248 E CA 1.291 57.687 56.400 -0.008 0.000 0.801 248 E CB -0.013 29.716 29.700 0.049 0.000 0.750 248 E HN 0.566 nan 8.360 nan 0.000 0.452 249 K N 0.148 120.529 120.400 -0.032 0.000 2.305 249 K HA 0.058 4.374 4.320 -0.007 0.000 0.199 249 K C 1.802 178.366 176.600 -0.060 0.000 1.047 249 K CA 0.474 56.738 56.287 -0.040 0.000 0.976 249 K CB 0.314 32.782 32.500 -0.054 0.000 0.765 249 K HN 0.123 nan 8.250 nan 0.000 0.474 250 L N 0.585 121.768 121.223 -0.067 0.000 2.554 250 L HA 0.210 4.546 4.340 -0.007 0.000 0.225 250 L C 0.730 177.598 176.870 -0.003 0.000 1.104 250 L CA -0.493 54.295 54.840 -0.085 0.000 0.866 250 L CB 0.093 42.105 42.059 -0.079 0.000 1.047 250 L HN -0.042 nan 8.230 nan 0.000 0.468 251 A N 1.124 123.942 122.820 -0.004 0.000 2.567 251 A HA 0.037 4.352 4.320 -0.007 0.000 0.240 251 A C 0.831 178.422 177.584 0.011 0.000 1.053 251 A CA 0.235 52.274 52.037 0.003 0.000 0.755 251 A CB -0.168 18.825 19.000 -0.013 0.000 0.978 251 A HN 0.631 nan 8.150 nan 0.000 0.507 252 N N -0.422 118.288 118.700 0.015 0.000 2.828 252 N HA -0.164 4.572 4.740 -0.007 0.000 0.248 252 N C -0.173 175.369 175.510 0.052 0.000 1.044 252 N CA 1.809 54.870 53.050 0.018 0.000 0.851 252 N CB -1.058 37.430 38.487 0.001 0.000 1.136 252 N HN 0.845 nan 8.380 nan 0.000 0.572 253 K N 1.730 122.183 120.400 0.089 0.000 2.300 253 K HA 0.280 4.596 4.320 -0.007 0.000 0.264 253 K C -2.538 174.225 176.600 0.272 0.000 1.083 253 K CA -1.705 54.656 56.287 0.124 0.000 0.958 253 K CB 0.985 33.502 32.500 0.028 0.000 1.318 253 K HN -0.151 nan 8.250 nan 0.000 0.448 254 P HA 0.082 nan 4.420 nan 0.000 0.264 254 P C -0.118 177.280 177.300 0.164 0.000 1.183 254 P CA 0.275 63.475 63.100 0.167 0.000 0.763 254 P CB 0.989 32.754 31.700 0.108 0.000 0.807 255 G N 0.632 109.427 108.800 -0.009 0.000 2.361 255 G HA2 0.160 4.116 3.960 -0.007 0.000 0.331 255 G HA3 0.160 4.116 3.960 -0.007 0.000 0.331 255 G C -1.845 172.696 174.900 -0.598 0.000 1.324 255 G CA -0.785 44.169 45.100 -0.244 0.000 0.984 255 G HN 0.356 nan 8.290 nan 0.000 0.586 256 V N 2.354 121.971 119.914 -0.495 0.000 2.313 256 V HA 0.439 4.555 4.120 -0.007 0.000 0.278 256 V C -0.612 175.254 176.094 -0.379 0.000 1.017 256 V CA -0.870 61.208 62.300 -0.371 0.000 0.823 256 V CB 0.980 32.703 31.823 -0.167 0.000 1.010 256 V HN 0.668 nan 8.190 nan 0.000 0.443 257 H N 5.660 124.730 119.070 -0.001 0.000 2.690 257 H HA 0.481 5.033 4.556 -0.007 0.000 0.289 257 H C -0.199 174.983 175.328 -0.243 0.000 1.089 257 H CA -0.407 55.575 56.048 -0.110 0.000 1.299 257 H CB 1.106 30.928 29.762 0.100 0.000 1.405 257 H HN 0.470 nan 8.280 nan 0.000 0.463 258 I N 4.218 124.589 120.570 -0.330 0.000 2.336 258 I HA 0.211 4.377 4.170 -0.007 0.000 0.292 258 I C -0.695 175.123 176.117 -0.498 0.000 0.991 258 I CA -0.525 60.620 61.300 -0.259 0.000 1.227 258 I CB 0.629 38.543 38.000 -0.143 0.000 1.366 258 I HN 0.347 nan 8.210 nan 0.000 0.466 259 Y N 3.920 124.274 120.300 0.091 0.000 2.470 259 Y HA 0.338 4.884 4.550 -0.006 0.000 0.341 259 Y C -0.039 175.954 175.900 0.156 0.000 1.021 259 Y CA -1.104 57.058 58.100 0.103 0.000 1.025 259 Y CB 1.436 39.921 38.460 0.041 0.000 1.266 259 Y HN 0.453 nan 8.280 nan 0.000 0.448 260 N N 3.212 122.146 118.700 0.390 0.000 2.514 260 N HA 0.375 5.111 4.740 -0.007 0.000 0.277 260 N C -1.129 174.608 175.510 0.378 0.000 1.126 260 N CA -0.122 53.212 53.050 0.473 0.000 0.978 260 N CB 0.995 39.718 38.487 0.393 0.000 1.106 260 N HN 0.575 nan 8.380 nan 0.000 0.461 261 L N 1.870 123.355 121.223 0.436 0.000 2.324 261 L HA 0.619 4.954 4.340 -0.007 0.000 0.274 261 L C 0.724 177.852 176.870 0.430 0.000 1.012 261 L CA -0.566 54.445 54.840 0.285 0.000 0.859 261 L CB 1.179 43.262 42.059 0.040 0.000 1.224 261 L HN 0.524 nan 8.230 nan 0.000 0.429 262 G N 0.719 109.725 108.800 0.343 0.000 2.645 262 G HA2 0.524 4.479 3.960 -0.007 0.000 0.292 262 G HA3 0.524 4.479 3.960 -0.007 0.000 0.292 262 G C 0.063 175.059 174.900 0.160 0.000 1.415 262 G CA 0.158 45.367 45.100 0.181 0.000 0.785 262 G HN 0.393 nan 8.290 nan 0.000 0.483 263 A N -1.413 121.453 122.820 0.076 0.000 2.072 263 A HA 0.471 4.786 4.320 -0.007 0.000 0.216 263 A C 1.984 179.549 177.584 -0.031 0.000 1.156 263 A CA 1.588 53.635 52.037 0.017 0.000 0.701 263 A CB -0.589 18.425 19.000 0.024 0.000 0.816 263 A HN 2.688 nan 8.150 nan 0.000 0.458 264 G N -1.955 106.828 108.800 -0.028 0.000 2.136 264 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.242 264 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.242 264 G C 0.103 174.979 174.900 -0.039 0.000 0.989 264 G CA 0.480 45.594 45.100 0.023 0.000 0.682 264 G HN 1.585 nan 8.290 nan 0.000 0.522 265 V N -0.770 119.029 119.914 -0.192 0.000 3.087 265 V HA 0.912 5.028 4.120 -0.007 0.000 0.306 265 V C 0.388 176.166 176.094 -0.526 0.000 1.187 265 V CA 0.248 62.226 62.300 -0.537 0.000 0.999 265 V CB 2.177 33.796 31.823 -0.341 0.000 1.049 265 V HN 1.237 nan 8.190 nan 0.000 0.431 266 G N 2.466 110.746 108.800 -0.867 0.000 2.389 266 G HA2 0.669 4.625 3.960 -0.007 0.000 0.328 266 G HA3 0.669 4.625 3.960 -0.007 0.000 0.328 266 G C -1.101 173.650 174.900 -0.249 0.000 1.133 266 G CA -0.621 44.201 45.100 -0.463 0.000 0.891 266 G HN 0.813 nan 8.290 nan 0.000 0.485 267 N N -0.528 118.151 118.700 -0.034 0.000 2.260 267 N HA 0.505 5.241 4.740 -0.007 0.000 0.293 267 N C 0.021 175.599 175.510 0.113 0.000 1.058 267 N CA -0.655 52.426 53.050 0.051 0.000 0.824 267 N CB 2.263 40.828 38.487 0.131 0.000 1.551 267 N HN 0.643 nan 8.380 nan 0.000 0.475 268 S N 0.133 115.860 115.700 0.045 0.000 2.655 268 S HA 0.256 4.722 4.470 -0.007 0.000 0.265 268 S C 1.226 175.844 174.600 0.030 0.000 1.240 268 S CA -0.723 57.505 58.200 0.047 0.000 0.986 268 S CB 0.830 64.044 63.200 0.023 0.000 0.985 268 S HN 0.227 nan 8.310 nan 0.000 0.562 269 V N 1.268 121.190 119.914 0.013 0.000 2.343 269 V HA -0.159 3.957 4.120 -0.007 0.000 0.247 269 V C 2.403 178.410 176.094 -0.146 0.000 1.051 269 V CA 1.944 64.205 62.300 -0.065 0.000 1.036 269 V CB -1.173 30.604 31.823 -0.076 0.000 0.654 269 V HN 0.777 nan 8.190 nan 0.000 0.451 270 L N -0.359 120.792 121.223 -0.121 0.000 2.083 270 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 270 L C 2.410 179.215 176.870 -0.109 0.000 1.083 270 L CA 1.462 56.204 54.840 -0.162 0.000 0.752 270 L CB -0.813 41.197 42.059 -0.081 0.000 0.899 270 L HN 0.340 nan 8.230 nan 0.000 0.433 271 D N -0.094 120.265 120.400 -0.068 0.000 2.123 271 D HA -0.163 4.473 4.640 -0.007 0.000 0.196 271 D C 2.311 178.563 176.300 -0.080 0.000 0.992 271 D CA 1.238 55.203 54.000 -0.057 0.000 0.833 271 D CB -0.194 40.583 40.800 -0.039 0.000 0.954 271 D HN 0.130 nan 8.370 nan 0.000 0.455 272 V N 0.693 120.531 119.914 -0.126 0.000 2.307 272 V HA -0.192 3.923 4.120 -0.007 0.000 0.245 272 V C 2.716 178.759 176.094 -0.085 0.000 1.045 272 V CA 0.934 63.134 62.300 -0.167 0.000 1.024 272 V CB -0.496 31.126 31.823 -0.336 0.000 0.651 272 V HN 0.040 nan 8.190 nan 0.000 0.449 273 V N 0.869 120.708 119.914 -0.125 0.000 2.252 273 V HA -0.358 3.758 4.120 -0.007 0.000 0.249 273 V C 2.145 178.236 176.094 -0.005 0.000 1.056 273 V CA 2.736 64.979 62.300 -0.095 0.000 1.022 273 V CB -1.066 30.612 31.823 -0.242 0.000 0.641 273 V HN 0.657 nan 8.190 nan 0.000 0.445 274 N N 0.143 118.824 118.700 -0.030 0.000 2.104 274 N HA -0.188 4.548 4.740 -0.007 0.000 0.190 274 N C 1.899 177.406 175.510 -0.005 0.000 1.024 274 N CA 1.239 54.287 53.050 -0.004 0.000 0.853 274 N CB -0.325 38.155 38.487 -0.011 0.000 1.008 274 N HN 0.513 nan 8.380 nan 0.000 0.424 275 A N 0.573 123.387 122.820 -0.011 0.000 1.933 275 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 275 A C 1.921 179.485 177.584 -0.034 0.000 1.175 275 A CA 1.005 53.027 52.037 -0.026 0.000 0.628 275 A CB -0.728 18.254 19.000 -0.030 0.000 0.814 275 A HN 0.322 nan 8.150 nan 0.000 0.444 276 F N 0.818 120.707 119.950 -0.101 0.000 2.163 276 F HA -0.084 4.438 4.527 -0.007 0.000 0.297 276 F C 2.671 178.364 175.800 -0.179 0.000 1.094 276 F CA 1.603 59.531 58.000 -0.121 0.000 1.290 276 F CB -0.166 38.768 39.000 -0.109 0.000 1.017 276 F HN 0.189 nan 8.300 nan 0.000 0.483 277 S N 0.142 115.888 115.700 0.076 0.000 2.370 277 S HA -0.256 4.210 4.470 -0.007 0.000 0.226 277 S C 2.116 176.648 174.600 -0.115 0.000 1.033 277 S CA 1.476 59.667 58.200 -0.016 0.000 1.011 277 S CB -0.406 62.800 63.200 0.010 0.000 0.852 277 S HN 0.341 nan 8.310 nan 0.000 0.457 278 K N 1.306 121.644 120.400 -0.103 0.000 2.026 278 K HA -0.086 4.230 4.320 -0.007 0.000 0.208 278 K C 2.290 178.778 176.600 -0.186 0.000 1.048 278 K CA 1.304 57.521 56.287 -0.117 0.000 0.929 278 K CB -0.399 32.052 32.500 -0.081 0.000 0.713 278 K HN 0.299 nan 8.250 nan 0.000 0.439 279 A N 1.183 123.835 122.820 -0.280 0.000 1.877 279 A HA -0.205 4.111 4.320 -0.007 0.000 0.216 279 A C 2.540 179.825 177.584 -0.498 0.000 1.186 279 A CA 1.833 53.657 52.037 -0.356 0.000 0.620 279 A CB -1.130 17.587 19.000 -0.470 0.000 0.822 279 A HN 0.753 nan 8.150 nan 0.000 0.443 280 C N -2.048 116.765 119.300 -0.812 0.000 2.562 280 C HA 0.493 4.949 4.460 -0.007 0.000 0.266 280 C C 1.879 176.562 174.990 -0.512 0.000 1.382 280 C CA 0.204 58.509 59.018 -1.189 0.000 1.742 280 C CB -1.035 25.652 27.740 -1.755 0.000 1.812 280 C HN 1.804 nan 8.230 nan 0.000 0.559 281 G N 1.253 109.881 108.800 -0.286 0.000 2.147 281 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.244 281 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.244 281 G C -0.141 174.691 174.900 -0.113 0.000 1.005 281 G CA 0.697 45.710 45.100 -0.144 0.000 0.713 281 G HN 1.121 nan 8.290 nan 0.000 0.515 282 K N -0.974 119.345 120.400 -0.136 0.000 2.557 282 K HA 0.598 4.914 4.320 -0.007 0.000 0.261 282 K C -3.363 173.195 176.600 -0.070 0.000 0.932 282 K CA -2.019 54.215 56.287 -0.087 0.000 0.829 282 K CB 2.714 35.165 32.500 -0.081 0.000 1.358 282 K HN -0.030 nan 8.250 nan 0.000 0.430 283 P HA 0.015 nan 4.420 nan 0.000 0.267 283 P C -0.055 177.238 177.300 -0.011 0.000 1.209 283 P CA -0.338 62.752 63.100 -0.017 0.000 0.763 283 P CB 0.791 32.477 31.700 -0.022 0.000 0.816 284 V N 4.365 124.296 119.914 0.028 0.000 2.521 284 V HA 0.021 4.137 4.120 -0.007 0.000 0.286 284 V C 1.142 177.272 176.094 0.060 0.000 1.034 284 V CA -0.069 62.252 62.300 0.035 0.000 1.045 284 V CB -0.074 31.775 31.823 0.044 0.000 0.974 284 V HN 0.583 nan 8.190 nan 0.000 0.480 285 N N 4.531 123.238 118.700 0.011 0.000 2.513 285 N HA 0.338 5.074 4.740 -0.007 0.000 0.268 285 N C -0.865 174.670 175.510 0.041 0.000 1.180 285 N CA 0.037 53.066 53.050 -0.035 0.000 0.948 285 N CB 0.408 38.882 38.487 -0.022 0.000 1.083 285 N HN 0.617 nan 8.380 nan 0.000 0.455 286 Y N -0.080 120.172 120.300 -0.081 0.000 2.656 286 Y HA 0.519 5.064 4.550 -0.007 0.000 0.334 286 Y C -1.156 174.645 175.900 -0.166 0.000 1.179 286 Y CA -1.134 56.863 58.100 -0.172 0.000 1.050 286 Y CB 0.916 39.180 38.460 -0.326 0.000 1.308 286 Y HN 0.576 nan 8.280 nan 0.000 0.456 287 H N -0.334 118.678 119.070 -0.098 0.000 2.985 287 H HA 0.561 5.113 4.556 -0.007 0.000 0.360 287 H C -2.101 173.041 175.328 -0.311 0.000 1.221 287 H CA -1.491 54.446 56.048 -0.185 0.000 1.121 287 H CB 1.669 31.382 29.762 -0.082 0.000 1.854 287 H HN 0.604 nan 8.280 nan 0.000 0.551 288 F N 0.819 120.836 119.950 0.111 0.000 2.404 288 F HA 0.626 5.149 4.527 -0.007 0.000 0.345 288 F C 0.706 176.557 175.800 0.085 0.000 1.110 288 F CA 0.103 58.123 58.000 0.033 0.000 1.130 288 F CB 1.517 40.560 39.000 0.072 0.000 1.129 288 F HN 0.816 nan 8.300 nan 0.000 0.500 289 A N 4.272 127.218 122.820 0.209 0.000 2.437 289 A HA 0.902 5.218 4.320 -0.007 0.000 0.292 289 A C -2.770 174.957 177.584 0.239 0.000 1.173 289 A CA -2.008 50.174 52.037 0.241 0.000 0.785 289 A CB 1.162 20.319 19.000 0.261 0.000 1.351 289 A HN 0.425 nan 8.150 nan 0.000 0.431 290 P HA 0.237 nan 4.420 nan 0.000 0.272 290 P C -0.574 176.822 177.300 0.159 0.000 1.230 290 P CA -0.229 62.948 63.100 0.128 0.000 0.788 290 P CB 0.309 32.056 31.700 0.078 0.000 0.949 291 R N 0.815 121.365 120.500 0.082 0.000 2.640 291 R HA 0.072 4.407 4.340 -0.007 0.000 0.270 291 R C 0.863 177.197 176.300 0.057 0.000 1.024 291 R CA 0.166 56.338 56.100 0.119 0.000 1.085 291 R CB 0.144 30.468 30.300 0.039 0.000 0.963 291 R HN 0.466 nan 8.270 nan 0.000 0.426 292 R N 2.084 122.609 120.500 0.042 0.000 2.297 292 R HA 0.007 4.343 4.340 -0.007 0.000 0.308 292 R C -0.328 175.946 176.300 -0.043 0.000 1.029 292 R CA -0.487 55.502 56.100 -0.184 0.000 0.929 292 R CB 0.833 30.890 30.300 -0.405 0.000 1.046 292 R HN 0.457 nan 8.270 nan 0.000 0.461 293 E N 2.500 122.660 120.200 -0.067 0.000 2.694 293 E HA -0.059 4.287 4.350 -0.007 0.000 0.250 293 E C 0.702 177.306 176.600 0.007 0.000 0.963 293 E CA 1.735 58.125 56.400 -0.016 0.000 0.949 293 E CB 0.733 30.412 29.700 -0.035 0.000 0.911 293 E HN 0.964 nan 8.360 nan 0.000 0.500 294 G N 4.225 113.052 108.800 0.044 0.000 2.195 294 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.246 294 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.246 294 G C -0.009 174.943 174.900 0.087 0.000 0.984 294 G CA 0.078 45.211 45.100 0.055 0.000 0.633 294 G HN 0.526 nan 8.290 nan 0.000 0.525 295 D N 0.816 121.284 120.400 0.113 0.000 2.390 295 D HA 0.488 5.123 4.640 -0.007 0.000 0.249 295 D C 1.068 177.447 176.300 0.131 0.000 1.144 295 D CA 0.065 54.148 54.000 0.138 0.000 0.880 295 D CB 0.968 41.870 40.800 0.170 0.000 1.182 295 D HN 0.338 nan 8.370 nan 0.000 0.451 296 L N 4.315 125.618 121.223 0.134 0.000 2.399 296 L HA 0.229 4.564 4.340 -0.007 0.000 0.266 296 L C -0.981 175.838 176.870 -0.085 0.000 1.114 296 L CA -1.473 53.435 54.840 0.114 0.000 0.804 296 L CB 0.890 43.092 42.059 0.238 0.000 1.146 296 L HN 0.278 nan 8.230 nan 0.000 0.451 297 P HA -0.036 nan 4.420 nan 0.000 0.214 297 P C -0.331 176.830 177.300 -0.233 0.000 1.162 297 P CA 0.864 63.671 63.100 -0.488 0.000 0.879 297 P CB 0.301 31.917 31.700 -0.139 0.000 0.786 298 A N -1.377 121.429 122.820 -0.022 0.000 2.540 298 A HA 0.676 4.992 4.320 -0.007 0.000 0.297 298 A C -1.705 175.910 177.584 0.051 0.000 1.056 298 A CA -0.558 51.489 52.037 0.017 0.000 0.700 298 A CB 0.718 19.787 19.000 0.114 0.000 1.280 298 A HN 0.225 nan 8.150 nan 0.000 0.398 299 Y N -1.787 118.484 120.300 -0.047 0.000 2.662 299 Y HA 0.729 5.276 4.550 -0.006 0.000 0.334 299 Y C -1.372 174.478 175.900 -0.083 0.000 1.185 299 Y CA -1.503 56.362 58.100 -0.391 0.000 1.074 299 Y CB 0.150 38.189 38.460 -0.701 0.000 1.330 299 Y HN 1.514 nan 8.280 nan 0.000 0.458 300 W N 1.056 122.243 121.300 -0.187 0.000 2.959 300 W HA 0.958 5.615 4.660 -0.005 0.000 0.358 300 W C -1.687 174.628 176.519 -0.341 0.000 1.228 300 W CA -1.584 55.645 57.345 -0.192 0.000 1.183 300 W CB 0.888 30.221 29.460 -0.213 0.000 1.467 300 W HN 0.879 nan 8.180 nan 0.000 0.578 301 A N 1.174 123.686 122.820 -0.513 0.000 2.279 301 A HA 0.467 4.783 4.320 -0.007 0.000 0.303 301 A C -0.894 176.553 177.584 -0.228 0.000 1.108 301 A CA -0.313 51.265 52.037 -0.764 0.000 0.830 301 A CB 0.816 19.027 19.000 -1.315 0.000 1.106 301 A HN 0.619 nan 8.150 nan 0.000 0.493 302 D N 1.492 121.779 120.400 -0.188 0.000 2.412 302 D HA 0.468 5.103 4.640 -0.007 0.000 0.224 302 D C 0.340 176.627 176.300 -0.023 0.000 1.093 302 D CA 0.120 54.077 54.000 -0.072 0.000 0.850 302 D CB 1.301 42.038 40.800 -0.105 0.000 1.046 302 D HN 0.440 nan 8.370 nan 0.000 0.507 303 A N 2.994 125.829 122.820 0.025 0.000 2.460 303 A HA 0.132 4.448 4.320 -0.007 0.000 0.258 303 A C 1.842 179.501 177.584 0.126 0.000 1.300 303 A CA -0.191 51.914 52.037 0.112 0.000 0.913 303 A CB 0.121 19.216 19.000 0.158 0.000 1.031 303 A HN 0.473 nan 8.150 nan 0.000 0.512 304 S N 0.376 116.126 115.700 0.083 0.000 2.383 304 S HA -0.180 4.286 4.470 -0.007 0.000 0.229 304 S C 1.999 176.672 174.600 0.121 0.000 1.030 304 S CA 1.676 59.923 58.200 0.079 0.000 1.002 304 S CB -0.145 63.088 63.200 0.056 0.000 0.829 304 S HN 0.731 nan 8.310 nan 0.000 0.467 305 K N 1.329 121.825 120.400 0.161 0.000 2.032 305 K HA -0.101 4.214 4.320 -0.007 0.000 0.209 305 K C 2.259 179.050 176.600 0.318 0.000 1.048 305 K CA 1.290 57.715 56.287 0.231 0.000 0.927 305 K CB -0.350 32.290 32.500 0.233 0.000 0.712 305 K HN 0.321 nan 8.250 nan 0.000 0.441 306 A N 1.387 124.410 122.820 0.340 0.000 1.933 306 A HA -0.202 4.114 4.320 -0.007 0.000 0.218 306 A C 1.917 179.602 177.584 0.168 0.000 1.175 306 A CA 1.880 54.024 52.037 0.179 0.000 0.628 306 A CB -0.598 18.565 19.000 0.271 0.000 0.814 306 A HN 0.484 nan 8.150 nan 0.000 0.444 307 D N -0.185 120.315 120.400 0.167 0.000 2.078 307 D HA -0.203 4.433 4.640 -0.007 0.000 0.193 307 D C 2.149 178.488 176.300 0.066 0.000 0.990 307 D CA 1.608 55.655 54.000 0.078 0.000 0.827 307 D CB -0.162 40.654 40.800 0.027 0.000 0.975 307 D HN 0.267 nan 8.370 nan 0.000 0.451 308 R N 1.114 121.663 120.500 0.082 0.000 2.082 308 R HA -0.116 4.219 4.340 -0.007 0.000 0.234 308 R C 2.253 178.599 176.300 0.077 0.000 1.136 308 R CA 2.073 58.218 56.100 0.074 0.000 0.935 308 R CB -0.683 29.670 30.300 0.088 0.000 0.842 308 R HN 0.285 nan 8.270 nan 0.000 0.430 309 E N -0.560 119.708 120.200 0.113 0.000 2.112 309 E HA -0.050 4.296 4.350 -0.007 0.000 0.190 309 E C 1.586 178.202 176.600 0.027 0.000 0.979 309 E CA 1.227 57.692 56.400 0.108 0.000 0.814 309 E CB 0.095 29.946 29.700 0.252 0.000 0.762 309 E HN 0.342 nan 8.360 nan 0.000 0.460 310 L N 0.136 121.344 121.223 -0.026 0.000 2.766 310 L HA 0.203 4.539 4.340 -0.007 0.000 0.242 310 L C 0.283 177.175 176.870 0.036 0.000 1.136 310 L CA -0.333 54.476 54.840 -0.052 0.000 0.933 310 L CB 0.142 42.094 42.059 -0.179 0.000 1.241 310 L HN 0.051 nan 8.230 nan 0.000 0.522 311 N N 0.361 119.090 118.700 0.049 0.000 2.735 311 N HA -0.257 4.479 4.740 -0.007 0.000 0.248 311 N C -0.771 174.782 175.510 0.070 0.000 1.083 311 N CA 0.463 53.539 53.050 0.042 0.000 0.703 311 N CB -0.981 37.522 38.487 0.026 0.000 1.005 311 N HN 0.535 nan 8.380 nan 0.000 0.550 312 W N 1.382 122.639 121.300 -0.071 0.000 2.632 312 W HA 0.645 5.301 4.660 -0.007 0.000 0.328 312 W C -0.183 176.309 176.519 -0.044 0.000 1.044 312 W CA -0.680 56.626 57.345 -0.064 0.000 1.225 312 W CB 0.834 30.234 29.460 -0.099 0.000 1.396 312 W HN 0.247 nan 8.180 nan 0.000 0.499 313 R N 4.324 124.031 120.500 -1.322 0.000 2.710 313 R HA 0.629 4.964 4.340 -0.007 0.000 0.270 313 R C -1.038 174.429 176.300 -1.388 0.000 1.021 313 R CA -0.913 54.404 56.100 -1.305 0.000 0.889 313 R CB 0.730 30.701 30.300 -0.549 0.000 1.243 313 R HN 0.546 nan 8.270 nan 0.000 0.464 314 V N -0.611 118.729 119.914 -0.958 0.000 2.924 314 V HA 0.326 4.442 4.120 -0.007 0.000 0.305 314 V C 0.911 176.820 176.094 -0.309 0.000 1.073 314 V CA 0.680 62.695 62.300 -0.476 0.000 1.098 314 V CB 1.115 32.826 31.823 -0.185 0.000 1.000 314 V HN 1.100 nan 8.190 nan 0.000 0.484 315 T N -0.029 114.407 114.554 -0.197 0.000 2.969 315 T HA 0.351 4.696 4.350 -0.007 0.000 0.258 315 T C 0.712 175.343 174.700 -0.116 0.000 0.962 315 T CA -0.440 61.568 62.100 -0.154 0.000 0.903 315 T CB 0.120 68.899 68.868 -0.148 0.000 1.177 315 T HN 0.620 nan 8.240 nan 0.000 0.511 316 R N 2.998 123.436 120.500 -0.104 0.000 2.500 316 R HA 0.630 4.965 4.340 -0.007 0.000 0.275 316 R C 0.675 176.971 176.300 -0.007 0.000 1.051 316 R CA -0.034 56.010 56.100 -0.094 0.000 1.088 316 R CB 0.791 30.962 30.300 -0.216 0.000 1.063 316 R HN 0.503 nan 8.270 nan 0.000 0.511 317 T N -1.316 113.244 114.554 0.010 0.000 2.923 317 T HA 0.222 4.568 4.350 -0.007 0.000 0.281 317 T C 1.004 175.743 174.700 0.065 0.000 0.995 317 T CA -0.888 61.225 62.100 0.022 0.000 0.985 317 T CB 0.711 69.576 68.868 -0.005 0.000 1.114 317 T HN 0.386 nan 8.240 nan 0.000 0.548 318 L N 0.536 121.783 121.223 0.041 0.000 2.042 318 L HA -0.042 4.294 4.340 -0.007 0.000 0.210 318 L C 1.978 178.863 176.870 0.025 0.000 1.076 318 L CA 2.065 56.928 54.840 0.039 0.000 0.749 318 L CB -1.042 41.024 42.059 0.013 0.000 0.893 318 L HN 0.703 nan 8.230 nan 0.000 0.432 319 D N -0.318 120.085 120.400 0.006 0.000 2.144 319 D HA -0.189 4.446 4.640 -0.007 0.000 0.199 319 D C 2.097 178.403 176.300 0.010 0.000 0.984 319 D CA 1.470 55.463 54.000 -0.012 0.000 0.834 319 D CB 0.001 40.785 40.800 -0.027 0.000 0.955 319 D HN 0.565 nan 8.370 nan 0.000 0.465 320 E N -0.038 120.191 120.200 0.048 0.000 2.077 320 E HA -0.117 4.229 4.350 -0.007 0.000 0.193 320 E C 2.240 178.953 176.600 0.188 0.000 0.989 320 E CA 0.632 57.091 56.400 0.099 0.000 0.800 320 E CB -0.074 29.677 29.700 0.085 0.000 0.746 320 E HN 0.284 nan 8.360 nan 0.000 0.452 321 M N 0.499 120.218 119.600 0.198 0.000 2.108 321 M HA -0.198 4.278 4.480 -0.007 0.000 0.261 321 M C 2.494 178.833 176.300 0.065 0.000 1.066 321 M CA 1.620 56.978 55.300 0.095 0.000 1.107 321 M CB -0.262 32.380 32.600 0.069 0.000 1.356 321 M HN 0.145 nan 8.290 nan 0.000 0.406 322 A N -0.175 122.671 122.820 0.043 0.000 1.873 322 A HA -0.202 4.114 4.320 -0.007 0.000 0.215 322 A C 1.967 179.479 177.584 -0.120 0.000 1.186 322 A CA 1.574 53.598 52.037 -0.023 0.000 0.616 322 A CB -0.690 18.251 19.000 -0.097 0.000 0.823 322 A HN 0.520 nan 8.150 nan 0.000 0.442 323 Q N -0.248 119.521 119.800 -0.052 0.000 2.050 323 Q HA -0.182 4.153 4.340 -0.007 0.000 0.202 323 Q C 1.576 177.657 176.000 0.134 0.000 0.980 323 Q CA 1.684 57.490 55.803 0.005 0.000 0.840 323 Q CB -0.200 28.540 28.738 0.003 0.000 0.898 323 Q HN 0.597 nan 8.270 nan 0.000 0.424 324 D N -0.425 120.077 120.400 0.171 0.000 2.144 324 D HA -0.118 4.518 4.640 -0.007 0.000 0.199 324 D C 1.826 178.313 176.300 0.312 0.000 0.984 324 D CA 1.444 55.602 54.000 0.263 0.000 0.834 324 D CB -0.339 40.646 40.800 0.307 0.000 0.955 324 D HN 0.206 nan 8.370 nan 0.000 0.465 325 T N 0.178 114.897 114.554 0.275 0.000 2.708 325 T HA -0.161 4.185 4.350 -0.007 0.000 0.266 325 T C 1.638 176.628 174.700 0.482 0.000 1.037 325 T CA 0.822 63.157 62.100 0.392 0.000 1.146 325 T CB -0.346 68.779 68.868 0.428 0.000 0.865 325 T HN 0.404 nan 8.240 nan 0.000 0.435 326 W N 1.585 122.967 121.300 0.137 0.000 2.363 326 W HA -0.175 4.481 4.660 -0.007 0.000 0.296 326 W C 2.189 178.812 176.519 0.173 0.000 1.212 326 W CA 1.269 58.671 57.345 0.095 0.000 1.260 326 W CB -0.468 28.831 29.460 -0.270 0.000 1.131 326 W HN 0.468 nan 8.180 nan 0.000 0.530 327 H N -0.612 118.449 119.070 -0.014 0.000 2.353 327 H HA -0.267 4.285 4.556 -0.007 0.000 0.300 327 H C 2.316 177.623 175.328 -0.034 0.000 1.090 327 H CA 1.981 57.965 56.048 -0.107 0.000 1.327 327 H CB -1.105 28.698 29.762 0.067 0.000 1.383 327 H HN 0.353 nan 8.280 nan 0.000 0.508 328 W N 1.799 123.080 121.300 -0.031 0.000 2.379 328 W HA -0.198 4.458 4.660 -0.007 0.000 0.307 328 W C 2.200 178.655 176.519 -0.107 0.000 1.200 328 W CA 1.188 58.497 57.345 -0.059 0.000 1.297 328 W CB -0.220 29.262 29.460 0.037 0.000 1.140 328 W HN 0.285 nan 8.180 nan 0.000 0.507 329 Q N 1.868 121.483 119.800 -0.308 0.000 2.096 329 Q HA -0.239 4.097 4.340 -0.007 0.000 0.204 329 Q C 2.506 178.159 176.000 -0.578 0.000 0.982 329 Q CA 3.677 59.194 55.803 -0.476 0.000 0.850 329 Q CB -0.787 27.916 28.738 -0.058 0.000 0.901 329 Q HN 0.303 nan 8.270 nan 0.000 0.422 330 S N -0.529 114.729 115.700 -0.737 0.000 2.371 330 S HA -0.094 4.372 4.470 -0.007 0.000 0.224 330 S C 1.918 176.182 174.600 -0.560 0.000 1.029 330 S CA 0.836 58.548 58.200 -0.814 0.000 0.978 330 S CB -0.326 62.078 63.200 -1.328 0.000 0.833 330 S HN 0.462 nan 8.310 nan 0.000 0.466 331 R N 0.558 120.739 120.500 -0.532 0.000 2.148 331 R HA 0.117 4.453 4.340 -0.007 0.000 0.223 331 R C 0.315 176.135 176.300 -0.800 0.000 1.088 331 R CA 1.020 56.760 56.100 -0.599 0.000 0.985 331 R CB -0.134 29.799 30.300 -0.611 0.000 0.880 331 R HN 0.601 nan 8.270 nan 0.000 0.451 332 H N -0.420 118.291 119.070 -0.598 0.000 2.429 332 H HA 0.167 4.719 4.556 -0.007 0.000 0.231 332 H C -2.051 172.854 175.328 -0.705 0.000 1.416 332 H CA -1.752 53.899 56.048 -0.662 0.000 1.443 332 H CB 1.430 30.663 29.762 -0.882 0.000 1.591 332 H HN -0.000 nan 8.280 nan 0.000 0.507 333 P HA -0.144 nan 4.420 nan 0.000 0.221 333 P C 1.127 178.269 177.300 -0.263 0.000 1.145 333 P CA 1.177 64.083 63.100 -0.323 0.000 0.795 333 P CB 0.521 32.081 31.700 -0.233 0.000 0.775 334 Q N -0.965 118.692 119.800 -0.238 0.000 2.198 334 Q HA 0.274 4.610 4.340 -0.007 0.000 0.209 334 Q C 1.310 177.206 176.000 -0.174 0.000 0.848 334 Q CA 0.355 56.060 55.803 -0.164 0.000 0.974 334 Q CB 0.336 29.013 28.738 -0.102 0.000 1.115 334 Q HN 0.189 nan 8.270 nan 0.000 0.494 335 G N 1.224 109.823 108.800 -0.335 0.000 2.566 335 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.280 335 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.280 335 G C -0.622 174.115 174.900 -0.272 0.000 1.225 335 G CA -0.233 44.635 45.100 -0.387 0.000 0.966 335 G HN 0.285 nan 8.290 nan 0.000 0.560 336 Y N 2.835 123.176 120.300 0.068 0.000 2.319 336 Y HA 0.473 5.018 4.550 -0.007 0.000 0.328 336 Y C -1.175 174.731 175.900 0.011 0.000 1.133 336 Y CA -1.182 56.948 58.100 0.049 0.000 1.265 336 Y CB 0.782 39.279 38.460 0.062 0.000 1.218 336 Y HN 0.381 nan 8.280 nan 0.000 0.508 337 P HA 0.085 nan 4.420 nan 0.000 0.275 337 P C -0.837 176.503 177.300 0.068 0.000 1.228 337 P CA -0.310 62.840 63.100 0.083 0.000 0.786 337 P CB 1.163 32.901 31.700 0.064 0.000 0.927 338 D N 0.000 120.425 120.400 0.042 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.017 54.000 0.028 0.000 0.868 338 D CB 0.000 40.814 40.800 0.023 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683