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 3jvf_1_C DATA FIRST_RESID 2 DATA SEQUENCE LRLLDHRALV cSQPGLNcTV KNSTcLDDSW IHPRNLTPSS PXDLQIQLHF DATA SEQUENCE AHTQQGDLFP VAHIEWTLQT DASILYLEGA ELSVLQLNTN ERLcVRFEFL DATA SEQUENCE SKLRHHHRRW RFTFSHFVVD PDQEYEVTVH HLPKPIPDGD PNHQSKNFLV DATA SEQUENCE PDcEHARMKV TTPcMSSGSL WDPNITVETL EAHQLRVSFT LWNESTHYQI DATA SEQUENCE LLTSFPHMEN HScFEHMHHI PAPRPEEFHQ RSNVTLTLRN LKGcCRHQVQ DATA SEQUENCE IQPFFSScLN DcLRHSATVS C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.891 176.870 0.036 0.000 1.165 2 L CA 0.000 54.848 54.840 0.014 0.000 0.813 2 L CB 0.000 42.083 42.059 0.040 0.000 0.961 3 R N 2.617 123.152 120.500 0.059 0.000 2.765 3 R HA 0.573 4.913 4.340 -0.000 0.000 0.277 3 R C -2.318 174.032 176.300 0.083 0.000 1.028 3 R CA -1.044 55.099 56.100 0.072 0.000 0.860 3 R CB 1.237 31.535 30.300 -0.004 0.000 1.270 3 R HN 0.204 nan 8.270 nan 0.000 0.484 4 L N 2.223 123.469 121.223 0.038 0.000 2.272 4 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 4 L C 1.736 178.492 176.870 -0.190 0.000 1.032 4 L CA -0.965 53.835 54.840 -0.067 0.000 0.810 4 L CB 0.745 42.802 42.059 -0.003 0.000 1.205 4 L HN 0.680 nan 8.230 nan 0.000 0.422 5 L N -1.505 119.571 121.223 -0.244 0.000 2.051 5 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 5 L C 0.132 176.946 176.870 -0.094 0.000 1.076 5 L CA 1.586 56.388 54.840 -0.064 0.000 0.758 5 L CB -1.349 40.762 42.059 0.085 0.000 0.890 5 L HN 0.585 nan 8.230 nan 0.000 0.433 6 D N -1.479 118.826 120.400 -0.159 0.000 2.340 6 D HA 0.298 4.938 4.640 -0.000 0.000 0.240 6 D C 0.108 176.406 176.300 -0.003 0.000 1.001 6 D CA -0.408 53.603 54.000 0.018 0.000 0.888 6 D CB 1.197 42.112 40.800 0.193 0.000 1.310 6 D HN 0.198 nan 8.370 nan 0.000 0.474 7 H N -0.613 118.539 119.070 0.137 0.000 2.538 7 H HA 0.100 4.656 4.556 -0.000 0.000 0.286 7 H C 0.288 175.665 175.328 0.081 0.000 1.035 7 H CA -0.273 55.840 56.048 0.108 0.000 1.169 7 H CB 0.276 30.082 29.762 0.075 0.000 1.417 7 H HN 0.099 nan 8.280 nan 0.000 0.567 8 R N 0.416 121.014 120.500 0.163 0.000 2.738 8 R HA 0.447 4.786 4.340 -0.000 0.000 0.268 8 R C 0.076 176.376 176.300 0.000 0.000 1.062 8 R CA -0.258 55.883 56.100 0.069 0.000 1.158 8 R CB 0.585 30.907 30.300 0.037 0.000 1.046 8 R HN 0.021 nan 8.270 nan 0.000 0.493 9 A N 2.594 125.401 122.820 -0.022 0.000 2.366 9 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 9 A C -0.195 177.314 177.584 -0.125 0.000 1.084 9 A CA -0.531 51.476 52.037 -0.051 0.000 0.794 9 A CB 0.311 19.290 19.000 -0.036 0.000 1.034 9 A HN 0.621 nan 8.150 nan 0.000 0.491 10 L N 0.073 121.213 121.223 -0.140 0.000 2.350 10 L HA 0.643 4.982 4.340 -0.000 0.000 0.260 10 L C -0.624 176.150 176.870 -0.161 0.000 1.015 10 L CA -1.091 53.627 54.840 -0.204 0.000 0.821 10 L CB 2.273 44.168 42.059 -0.273 0.000 1.370 10 L HN 0.614 nan 8.230 nan 0.000 0.416 11 V N -2.091 117.727 119.914 -0.161 0.000 2.417 11 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 11 V C 0.273 176.287 176.094 -0.134 0.000 1.024 11 V CA -0.485 61.737 62.300 -0.129 0.000 0.861 11 V CB 1.068 32.838 31.823 -0.088 0.000 0.985 11 V HN 1.054 nan 8.190 nan 0.000 0.436 12 c N 0.969 119.461 118.600 -0.181 0.000 3.642 12 c HA 0.443 5.013 4.570 -0.000 0.000 0.305 12 c C 1.026 175.129 174.090 0.022 0.000 1.492 12 c CA -0.048 56.193 56.329 -0.146 0.000 1.809 12 c CB -1.031 41.016 42.510 -0.772 0.000 2.639 12 c HN 0.776 nan 8.230 nan 0.000 0.672 13 S N 2.275 117.967 115.700 -0.013 0.000 2.580 13 S HA 0.463 4.933 4.470 -0.000 0.000 0.266 13 S C -0.255 174.339 174.600 -0.009 0.000 1.354 13 S CA 0.230 58.438 58.200 0.012 0.000 1.008 13 S CB 0.334 63.530 63.200 -0.006 0.000 0.898 13 S HN 0.904 nan 8.310 nan 0.000 0.555 14 Q N -0.937 118.854 119.800 -0.015 0.000 2.633 14 Q HA 0.392 4.732 4.340 -0.000 0.000 0.289 14 Q C -3.395 172.617 176.000 0.021 0.000 0.940 14 Q CA -2.235 53.558 55.803 -0.017 0.000 0.785 14 Q CB 0.505 29.205 28.738 -0.063 0.000 1.467 14 Q HN 0.167 nan 8.270 nan 0.000 0.401 15 P HA 0.023 nan 4.420 nan 0.000 0.253 15 P C 0.586 177.979 177.300 0.156 0.000 1.170 15 P CA 2.314 65.459 63.100 0.075 0.000 0.806 15 P CB -0.081 31.656 31.700 0.062 0.000 0.775 16 G N 2.176 111.045 108.800 0.115 0.000 2.259 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 16 G C -0.505 174.360 174.900 -0.060 0.000 1.001 16 G CA -0.170 45.012 45.100 0.136 0.000 0.627 16 G HN 0.591 nan 8.290 nan 0.000 0.501 17 L N 1.110 122.280 121.223 -0.090 0.000 2.386 17 L HA 0.860 5.200 4.340 -0.000 0.000 0.271 17 L C -1.420 175.422 176.870 -0.048 0.000 0.993 17 L CA -1.052 53.687 54.840 -0.169 0.000 0.819 17 L CB 1.932 43.817 42.059 -0.291 0.000 1.294 17 L HN 0.047 nan 8.230 nan 0.000 0.414 18 N N 3.910 122.597 118.700 -0.022 0.000 2.446 18 N HA 0.668 5.408 4.740 -0.000 0.000 0.265 18 N C -1.029 174.539 175.510 0.097 0.000 0.975 18 N CA -0.315 52.750 53.050 0.024 0.000 0.928 18 N CB 1.313 39.804 38.487 0.008 0.000 1.160 18 N HN 0.820 nan 8.380 nan 0.000 0.495 19 c N 0.309 118.974 118.600 0.108 0.000 3.291 19 c HA 0.924 5.494 4.570 -0.000 0.000 0.316 19 c C -0.107 173.970 174.090 -0.022 0.000 1.391 19 c CA -0.723 55.673 56.329 0.111 0.000 1.394 19 c CB 1.291 43.988 42.510 0.311 0.000 1.744 19 c HN 0.713 nan 8.230 nan 0.000 0.461 20 T N -0.798 113.707 114.554 -0.081 0.000 2.901 20 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 20 T C -0.474 174.112 174.700 -0.190 0.000 1.084 20 T CA -0.191 61.833 62.100 -0.127 0.000 1.008 20 T CB 1.043 69.868 68.868 -0.072 0.000 1.170 20 T HN 2.233 nan 8.240 nan 0.000 0.509 21 V N -0.352 119.453 119.914 -0.182 0.000 2.328 21 V HA 0.651 4.771 4.120 -0.000 0.000 0.278 21 V C -0.513 175.574 176.094 -0.013 0.000 1.021 21 V CA -0.807 61.416 62.300 -0.128 0.000 0.838 21 V CB 0.443 32.200 31.823 -0.110 0.000 0.999 21 V HN 0.885 nan 8.190 nan 0.000 0.447 22 K N 4.712 125.122 120.400 0.016 0.000 2.389 22 K HA 0.362 4.682 4.320 -0.000 0.000 0.261 22 K C -0.293 176.336 176.600 0.049 0.000 1.014 22 K CA -0.583 55.718 56.287 0.023 0.000 0.920 22 K CB 1.178 33.678 32.500 0.000 0.000 1.149 22 K HN 0.999 nan 8.250 nan 0.000 0.444 23 N N 1.408 120.147 118.700 0.066 0.000 2.225 23 N HA -0.125 4.615 4.740 -0.000 0.000 0.257 23 N C -0.694 174.845 175.510 0.049 0.000 1.252 23 N CA 0.371 53.468 53.050 0.079 0.000 0.833 23 N CB 0.646 39.189 38.487 0.094 0.000 1.068 23 N HN 0.281 nan 8.380 nan 0.000 0.468 24 S N 0.427 116.154 115.700 0.045 0.000 2.619 24 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 24 S C -0.381 174.218 174.600 -0.001 0.000 1.150 24 S CA -0.815 57.391 58.200 0.010 0.000 0.978 24 S CB 0.821 64.015 63.200 -0.010 0.000 1.041 24 S HN 0.789 nan 8.310 nan 0.000 0.485 25 T N 2.425 116.971 114.554 -0.013 0.000 2.788 25 T HA -0.010 4.340 4.350 -0.000 0.000 0.333 25 T C 1.349 176.001 174.700 -0.079 0.000 1.090 25 T CA 0.084 62.162 62.100 -0.037 0.000 1.094 25 T CB -0.092 68.753 68.868 -0.039 0.000 0.999 25 T HN 0.813 nan 8.240 nan 0.000 0.549 26 c N 3.185 121.713 118.600 -0.120 0.000 2.573 26 c HA 0.343 4.913 4.570 -0.000 0.000 0.273 26 c C 1.038 174.973 174.090 -0.258 0.000 1.346 26 c CA -0.494 55.720 56.329 -0.192 0.000 1.702 26 c CB -2.022 40.359 42.510 -0.214 0.000 1.751 26 c HN 0.578 nan 8.230 nan 0.000 0.583 27 L N 1.575 122.682 121.223 -0.194 0.000 2.350 27 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 27 L C -0.343 176.478 176.870 -0.083 0.000 1.099 27 L CA 0.398 55.134 54.840 -0.173 0.000 0.808 27 L CB 0.977 42.980 42.059 -0.092 0.000 1.149 27 L HN 0.186 nan 8.230 nan 0.000 0.442 28 D N 0.500 120.893 120.400 -0.012 0.000 2.601 28 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 28 D C 0.437 176.799 176.300 0.104 0.000 1.106 28 D CA 0.148 54.164 54.000 0.026 0.000 0.873 28 D CB 1.905 42.702 40.800 -0.006 0.000 1.515 28 D HN 0.559 nan 8.370 nan 0.000 0.468 29 D N 0.711 121.141 120.400 0.049 0.000 2.392 29 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 29 D C 1.476 177.829 176.300 0.088 0.000 1.003 29 D CA 1.484 55.503 54.000 0.032 0.000 0.917 29 D CB -0.446 40.326 40.800 -0.047 0.000 0.890 29 D HN 0.436 nan 8.370 nan 0.000 0.532 30 S N -1.530 114.237 115.700 0.112 0.000 2.492 30 S HA 0.269 4.739 4.470 -0.000 0.000 0.218 30 S C 1.669 176.369 174.600 0.166 0.000 1.016 30 S CA 0.602 58.874 58.200 0.120 0.000 0.916 30 S CB -0.417 62.840 63.200 0.095 0.000 0.791 30 S HN 0.607 nan 8.310 nan 0.000 0.513 31 W N 2.644 123.950 121.300 0.011 0.000 2.453 31 W HA 0.269 4.929 4.660 -0.000 0.000 0.289 31 W C 0.432 176.968 176.519 0.029 0.000 1.215 31 W CA 0.552 57.898 57.345 0.001 0.000 1.297 31 W CB 0.142 29.582 29.460 -0.033 0.000 1.113 31 W HN 0.247 nan 8.180 nan 0.000 0.551 32 I N -2.026 118.638 120.570 0.156 0.000 2.460 32 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 32 I C -0.302 175.970 176.117 0.258 0.000 0.989 32 I CA -0.991 60.344 61.300 0.057 0.000 1.173 32 I CB 1.071 39.227 38.000 0.260 0.000 1.338 32 I HN 0.158 nan 8.210 nan 0.000 0.456 33 H N 0.981 120.008 119.070 -0.072 0.000 2.847 33 H HA -0.067 4.489 4.556 -0.000 0.000 0.336 33 H C -2.475 172.838 175.328 -0.025 0.000 1.221 33 H CA -0.472 55.554 56.048 -0.037 0.000 1.162 33 H CB -1.510 28.246 29.762 -0.011 0.000 1.566 33 H HN 0.518 nan 8.280 nan 0.000 0.430 34 P HA 0.249 nan 4.420 nan 0.000 0.285 34 P C 0.569 177.893 177.300 0.041 0.000 1.259 34 P CA -0.301 62.816 63.100 0.029 0.000 0.794 34 P CB 0.831 32.513 31.700 -0.029 0.000 0.940 35 R N 1.903 122.439 120.500 0.061 0.000 2.726 35 R HA 0.156 4.496 4.340 -0.000 0.000 0.272 35 R C 1.469 177.805 176.300 0.060 0.000 1.097 35 R CA -0.081 56.060 56.100 0.067 0.000 1.198 35 R CB 0.139 30.491 30.300 0.086 0.000 1.114 35 R HN 0.398 nan 8.270 nan 0.000 0.550 36 N N -0.035 118.705 118.700 0.067 0.000 2.135 36 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 36 N C -0.289 175.244 175.510 0.039 0.000 1.027 36 N CA 1.060 54.139 53.050 0.048 0.000 0.849 36 N CB 0.109 38.626 38.487 0.050 0.000 1.002 36 N HN 0.288 nan 8.380 nan 0.000 0.425 37 L N 1.137 122.402 121.223 0.070 0.000 2.294 37 L HA 0.377 4.716 4.340 -0.000 0.000 0.283 37 L C -0.030 176.870 176.870 0.051 0.000 1.015 37 L CA -0.677 54.155 54.840 -0.013 0.000 0.831 37 L CB 1.452 43.393 42.059 -0.196 0.000 1.217 37 L HN 0.075 nan 8.230 nan 0.000 0.420 38 T N 0.539 115.108 114.554 0.025 0.000 2.927 38 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 38 T C -2.522 172.229 174.700 0.085 0.000 0.998 38 T CA -1.808 60.340 62.100 0.079 0.000 1.019 38 T CB 1.793 70.707 68.868 0.076 0.000 1.061 38 T HN 0.194 nan 8.240 nan 0.000 0.518 39 P HA 0.414 nan 4.420 nan 0.000 0.284 39 P C -0.651 176.749 177.300 0.166 0.000 1.287 39 P CA -0.834 62.367 63.100 0.169 0.000 0.824 39 P CB 0.615 32.443 31.700 0.212 0.000 1.180 40 S N -1.063 114.750 115.700 0.188 0.000 2.616 40 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 40 S C 0.172 174.854 174.600 0.135 0.000 1.234 40 S CA -0.573 57.707 58.200 0.133 0.000 1.028 40 S CB -0.010 63.261 63.200 0.117 0.000 0.988 40 S HN 0.347 nan 8.310 nan 0.000 0.522 41 S N 3.328 119.029 115.700 0.003 0.000 2.537 41 S HA 0.124 4.594 4.470 -0.000 0.000 0.280 41 S C -2.011 172.461 174.600 -0.213 0.000 1.335 41 S CA -0.224 57.887 58.200 -0.149 0.000 1.025 41 S CB -0.617 62.487 63.200 -0.160 0.000 0.836 41 S HN 0.655 nan 8.310 nan 0.000 0.523 45 L N 1.216 122.504 121.223 0.109 0.000 2.490 45 L HA 0.214 4.554 4.340 -0.000 0.000 0.274 45 L C -0.128 176.779 176.870 0.061 0.000 1.201 45 L CA 1.183 56.088 54.840 0.108 0.000 0.869 45 L CB 0.884 42.946 42.059 0.005 0.000 1.123 45 L HN 0.143 nan 8.230 nan 0.000 0.484 46 Q N 4.199 124.031 119.800 0.053 0.000 2.352 46 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 46 Q C -1.887 174.078 176.000 -0.058 0.000 1.006 46 Q CA -0.655 55.153 55.803 0.008 0.000 0.880 46 Q CB 2.351 31.106 28.738 0.029 0.000 1.392 46 Q HN 0.645 nan 8.270 nan 0.000 0.401 47 I N 2.980 123.480 120.570 -0.118 0.000 2.468 47 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 47 I C -0.423 175.496 176.117 -0.331 0.000 1.039 47 I CA -0.362 60.756 61.300 -0.304 0.000 1.074 47 I CB 2.013 39.702 38.000 -0.518 0.000 1.228 47 I HN 0.566 nan 8.210 nan 0.000 0.436 48 Q N 4.310 123.966 119.800 -0.240 0.000 2.576 48 Q HA 0.694 5.034 4.340 -0.000 0.000 0.249 48 Q C -1.282 174.612 176.000 -0.176 0.000 1.041 48 Q CA -1.214 54.513 55.803 -0.128 0.000 0.928 48 Q CB 2.326 31.043 28.738 -0.034 0.000 1.302 48 Q HN 0.389 nan 8.270 nan 0.000 0.504 49 L N 1.260 122.386 121.223 -0.162 0.000 2.298 49 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 49 L C -1.322 175.230 176.870 -0.531 0.000 1.013 49 L CA -0.054 54.672 54.840 -0.189 0.000 0.824 49 L CB 0.718 42.736 42.059 -0.068 0.000 1.221 49 L HN 0.526 nan 8.230 nan 0.000 0.418 50 H N 4.162 123.023 119.070 -0.348 0.000 2.771 50 H HA 0.552 5.108 4.556 -0.000 0.000 0.367 50 H C -1.381 173.564 175.328 -0.639 0.000 1.172 50 H CA -0.393 55.434 56.048 -0.367 0.000 1.186 50 H CB 1.828 31.491 29.762 -0.166 0.000 1.790 50 H HN 0.436 nan 8.280 nan 0.000 0.556 51 F N 0.111 120.158 119.950 0.161 0.000 2.507 51 F HA 0.587 5.114 4.527 -0.000 0.000 0.328 51 F C 0.124 175.885 175.800 -0.065 0.000 1.136 51 F CA -0.800 57.227 58.000 0.046 0.000 0.930 51 F CB 1.692 40.698 39.000 0.010 0.000 1.166 51 F HN 0.471 nan 8.300 nan 0.000 0.436 52 A N 2.478 125.326 122.820 0.047 0.000 2.355 52 A HA 0.677 4.997 4.320 -0.000 0.000 0.324 52 A C -0.987 176.481 177.584 -0.193 0.000 1.117 52 A CA -0.668 51.334 52.037 -0.058 0.000 0.785 52 A CB 0.834 19.830 19.000 -0.007 0.000 1.254 52 A HN 0.776 nan 8.150 nan 0.000 0.453 53 H N 0.755 119.793 119.070 -0.054 0.000 2.505 53 H HA 0.337 4.893 4.556 -0.000 0.000 0.351 53 H C 0.563 175.814 175.328 -0.127 0.000 1.151 53 H CA 0.241 56.213 56.048 -0.127 0.000 1.339 53 H CB 1.208 30.923 29.762 -0.078 0.000 1.483 53 H HN 0.740 nan 8.280 nan 0.000 0.558 54 T N 1.212 115.732 114.554 -0.056 0.000 2.801 54 T HA 0.006 4.356 4.350 -0.000 0.000 0.324 54 T C 1.641 176.357 174.700 0.026 0.000 1.088 54 T CA -0.483 61.608 62.100 -0.015 0.000 0.975 54 T CB 0.594 69.447 68.868 -0.025 0.000 1.316 54 T HN 0.568 nan 8.240 nan 0.000 0.533 55 Q N -0.369 119.450 119.800 0.032 0.000 2.123 55 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 55 Q C 0.703 176.705 176.000 0.003 0.000 0.966 55 Q CA 0.869 56.684 55.803 0.021 0.000 0.845 55 Q CB 0.005 28.763 28.738 0.033 0.000 0.907 55 Q HN 0.472 nan 8.270 nan 0.000 0.439 56 Q N -0.773 119.035 119.800 0.013 0.000 2.526 56 Q HA 0.126 4.466 4.340 -0.000 0.000 0.207 56 Q C 1.369 177.360 176.000 -0.015 0.000 1.078 56 Q CA 0.596 56.402 55.803 0.006 0.000 1.041 56 Q CB -0.033 28.723 28.738 0.029 0.000 1.228 56 Q HN 0.240 nan 8.270 nan 0.000 0.603 57 G N -0.022 108.770 108.800 -0.012 0.000 2.422 57 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 57 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 57 G C -0.389 174.525 174.900 0.023 0.000 1.146 57 G CA 0.757 45.848 45.100 -0.015 0.000 0.769 57 G HN 0.777 nan 8.290 nan 0.000 0.547 58 D N 0.001 120.386 120.400 -0.025 0.000 2.449 58 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 58 D C 0.010 176.089 176.300 -0.368 0.000 1.149 58 D CA -0.288 53.636 54.000 -0.125 0.000 0.878 58 D CB 0.945 41.702 40.800 -0.072 0.000 1.198 58 D HN 0.340 nan 8.370 nan 0.000 0.446 59 L N -1.046 119.909 121.223 -0.447 0.000 2.431 59 L HA 0.704 5.044 4.340 -0.000 0.000 0.266 59 L C -1.620 175.001 176.870 -0.414 0.000 0.978 59 L CA -0.917 53.598 54.840 -0.542 0.000 0.822 59 L CB 1.317 43.132 42.059 -0.408 0.000 1.310 59 L HN 0.429 nan 8.230 nan 0.000 0.409 60 F N 1.360 121.349 119.950 0.065 0.000 2.598 60 F HA 0.796 5.323 4.527 -0.000 0.000 0.327 60 F C -2.165 173.756 175.800 0.202 0.000 1.057 60 F CA -2.451 55.620 58.000 0.117 0.000 0.957 60 F CB 1.720 40.759 39.000 0.066 0.000 1.278 60 F HN 0.321 nan 8.300 nan 0.000 0.484 61 P HA 0.178 nan 4.420 nan 0.000 0.276 61 P C -0.972 176.403 177.300 0.125 0.000 1.253 61 P CA -0.081 63.166 63.100 0.247 0.000 0.766 61 P CB 0.980 32.828 31.700 0.247 0.000 0.845 62 V N 3.161 123.085 119.914 0.016 0.000 2.513 62 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 62 V C 0.400 176.556 176.094 0.103 0.000 1.035 62 V CA -1.087 61.264 62.300 0.085 0.000 0.889 62 V CB 1.720 33.588 31.823 0.075 0.000 0.988 62 V HN 0.570 nan 8.190 nan 0.000 0.440 63 A N 2.885 125.813 122.820 0.180 0.000 2.309 63 A HA 0.415 4.734 4.320 -0.000 0.000 0.290 63 A C -0.075 177.630 177.584 0.202 0.000 1.206 63 A CA -0.250 51.867 52.037 0.133 0.000 0.850 63 A CB -0.181 18.898 19.000 0.131 0.000 1.118 63 A HN 0.999 nan 8.150 nan 0.000 0.523 64 H N 3.994 123.072 119.070 0.013 0.000 2.661 64 H HA 0.449 5.005 4.556 -0.000 0.000 0.290 64 H C -1.234 174.157 175.328 0.106 0.000 1.082 64 H CA -0.457 55.679 56.048 0.146 0.000 1.234 64 H CB 0.343 30.321 29.762 0.359 0.000 1.387 64 H HN 0.565 nan 8.280 nan 0.000 0.476 65 I N 6.468 127.029 120.570 -0.015 0.000 2.307 65 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 65 I C -0.173 175.970 176.117 0.043 0.000 1.021 65 I CA -0.282 61.029 61.300 0.019 0.000 1.224 65 I CB 0.982 39.119 38.000 0.229 0.000 1.376 65 I HN 0.602 nan 8.210 nan 0.000 0.470 66 E N 6.870 127.034 120.200 -0.060 0.000 2.187 66 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 66 E C -1.486 175.268 176.600 0.257 0.000 0.896 66 E CA -0.919 55.512 56.400 0.052 0.000 0.766 66 E CB 1.657 31.314 29.700 -0.072 0.000 1.142 66 E HN 0.583 nan 8.360 nan 0.000 0.408 67 W N 1.427 122.789 121.300 0.103 0.000 3.083 67 W HA 0.617 5.277 4.660 -0.000 0.000 0.333 67 W C -1.250 175.409 176.519 0.234 0.000 1.217 67 W CA -0.895 56.513 57.345 0.105 0.000 1.170 67 W CB 1.195 30.681 29.460 0.043 0.000 1.437 67 W HN 0.551 nan 8.180 nan 0.000 0.557 68 T N 0.624 115.330 114.554 0.253 0.000 2.940 68 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 68 T C -1.500 173.444 174.700 0.407 0.000 1.045 68 T CA -0.700 61.529 62.100 0.214 0.000 1.018 68 T CB 1.417 70.382 68.868 0.162 0.000 1.151 68 T HN 0.634 nan 8.240 nan 0.000 0.529 69 L N 2.273 123.770 121.223 0.457 0.000 2.292 69 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 69 L C 0.551 177.662 176.870 0.400 0.000 1.065 69 L CA -0.028 55.142 54.840 0.550 0.000 0.806 69 L CB 1.240 43.708 42.059 0.683 0.000 1.175 69 L HN 0.782 nan 8.230 nan 0.000 0.431 70 Q N 0.865 120.866 119.800 0.335 0.000 2.364 70 Q HA 0.099 4.439 4.340 -0.000 0.000 0.267 70 Q C -0.176 175.872 176.000 0.079 0.000 0.999 70 Q CA 0.161 56.068 55.803 0.174 0.000 0.886 70 Q CB 0.848 29.664 28.738 0.131 0.000 1.243 70 Q HN 0.640 nan 8.270 nan 0.000 0.415 71 T N 2.818 117.281 114.554 -0.152 0.000 3.005 71 T HA 0.339 4.689 4.350 -0.000 0.000 0.323 71 T C -1.200 173.205 174.700 -0.493 0.000 1.131 71 T CA -0.479 61.218 62.100 -0.671 0.000 0.977 71 T CB -0.254 68.348 68.868 -0.443 0.000 1.055 71 T HN 0.713 nan 8.240 nan 0.000 0.562 72 D N 2.826 122.998 120.400 -0.380 0.000 2.851 72 D HA 0.497 5.137 4.640 -0.000 0.000 0.339 72 D C 1.025 177.460 176.300 0.225 0.000 1.347 72 D CA -0.317 53.675 54.000 -0.013 0.000 0.888 72 D CB 0.429 41.242 40.800 0.022 0.000 1.431 72 D HN 0.228 nan 8.370 nan 0.000 0.509 73 A N -0.257 122.659 122.820 0.159 0.000 2.014 73 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 73 A C 1.875 179.568 177.584 0.182 0.000 1.163 73 A CA 1.825 53.964 52.037 0.171 0.000 0.652 73 A CB -1.050 18.011 19.000 0.102 0.000 0.808 73 A HN 0.747 nan 8.150 nan 0.000 0.449 74 S N -0.317 115.477 115.700 0.156 0.000 2.603 74 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 74 S C 1.677 176.407 174.600 0.216 0.000 0.972 74 S CA 0.679 58.963 58.200 0.139 0.000 0.935 74 S CB -0.697 62.554 63.200 0.084 0.000 0.769 74 S HN 0.547 nan 8.310 nan 0.000 0.536 75 I N 1.194 121.908 120.570 0.241 0.000 2.264 75 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 75 I C 2.033 178.188 176.117 0.063 0.000 1.111 75 I CA 1.289 62.678 61.300 0.149 0.000 1.382 75 I CB -0.186 37.837 38.000 0.039 0.000 1.060 75 I HN 0.376 nan 8.210 nan 0.000 0.418 76 L N -0.288 121.014 121.223 0.131 0.000 2.013 76 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 76 L C 2.210 179.098 176.870 0.031 0.000 1.073 76 L CA 1.828 56.709 54.840 0.069 0.000 0.753 76 L CB -1.020 41.145 42.059 0.177 0.000 0.890 76 L HN 0.293 nan 8.230 nan 0.000 0.432 77 Y N -0.276 120.029 120.300 0.009 0.000 2.511 77 Y HA 0.113 4.663 4.550 -0.000 0.000 0.279 77 Y C 1.214 177.138 175.900 0.041 0.000 1.157 77 Y CA -0.634 57.482 58.100 0.026 0.000 1.300 77 Y CB 0.180 38.663 38.460 0.039 0.000 1.052 77 Y HN 0.137 nan 8.280 nan 0.000 0.529 78 L N 1.711 123.033 121.223 0.165 0.000 2.439 78 L HA 0.142 4.481 4.340 -0.000 0.000 0.269 78 L C 0.697 177.671 176.870 0.174 0.000 1.179 78 L CA 0.046 54.968 54.840 0.137 0.000 0.828 78 L CB 0.859 42.965 42.059 0.077 0.000 1.106 78 L HN 0.345 nan 8.230 nan 0.000 0.467 79 E N 2.739 123.073 120.200 0.223 0.000 2.789 79 E HA 0.488 4.838 4.350 -0.000 0.000 0.217 79 E C 0.024 176.664 176.600 0.067 0.000 0.970 79 E CA -0.067 56.493 56.400 0.266 0.000 1.201 79 E CB 0.843 30.608 29.700 0.108 0.000 1.069 79 E HN 0.948 nan 8.360 nan 0.000 0.499 80 G N 0.290 109.038 108.800 -0.087 0.000 2.337 80 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 80 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 80 G C -1.868 172.852 174.900 -0.299 0.000 1.335 80 G CA -0.390 44.309 45.100 -0.670 0.000 0.875 80 G HN 0.496 nan 8.290 nan 0.000 0.579 81 A N -0.276 122.384 122.820 -0.268 0.000 2.427 81 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 81 A C -0.588 176.891 177.584 -0.175 0.000 1.036 81 A CA -0.240 51.711 52.037 -0.144 0.000 0.701 81 A CB 1.853 20.792 19.000 -0.103 0.000 1.250 81 A HN 0.869 nan 8.150 nan 0.000 0.412 82 E N 2.688 122.809 120.200 -0.132 0.000 2.134 82 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 82 E C -1.292 175.202 176.600 -0.177 0.000 0.959 82 E CA -0.603 55.714 56.400 -0.139 0.000 0.783 82 E CB 0.622 30.243 29.700 -0.131 0.000 1.095 82 E HN 0.524 nan 8.360 nan 0.000 0.399 83 L N 3.046 124.122 121.223 -0.245 0.000 2.375 83 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 83 L C 0.169 176.931 176.870 -0.180 0.000 1.107 83 L CA -0.020 54.657 54.840 -0.272 0.000 0.806 83 L CB 1.564 43.436 42.059 -0.311 0.000 1.146 83 L HN 0.384 nan 8.230 nan 0.000 0.447 84 S N 1.912 117.487 115.700 -0.208 0.000 2.776 84 S HA 0.615 5.085 4.470 -0.000 0.000 0.284 84 S C -1.076 173.349 174.600 -0.291 0.000 1.160 84 S CA -0.587 57.487 58.200 -0.209 0.000 1.051 84 S CB 0.898 64.053 63.200 -0.076 0.000 1.037 84 S HN 0.254 nan 8.310 nan 0.000 0.485 85 V N 6.492 126.138 119.914 -0.446 0.000 2.383 85 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 85 V C -0.071 175.914 176.094 -0.182 0.000 1.036 85 V CA -0.576 61.488 62.300 -0.392 0.000 0.889 85 V CB 1.290 32.690 31.823 -0.705 0.000 0.985 85 V HN 0.842 nan 8.190 nan 0.000 0.459 86 L N 5.473 126.670 121.223 -0.044 0.000 2.316 86 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 86 L C 0.087 177.045 176.870 0.147 0.000 1.006 86 L CA -0.482 54.371 54.840 0.021 0.000 0.836 86 L CB 1.586 43.632 42.059 -0.020 0.000 1.221 86 L HN 0.786 nan 8.230 nan 0.000 0.418 87 Q N 3.713 123.637 119.800 0.206 0.000 2.293 87 Q HA 0.134 4.474 4.340 -0.000 0.000 0.263 87 Q C 0.248 176.205 176.000 -0.071 0.000 1.002 87 Q CA -0.508 55.348 55.803 0.088 0.000 0.910 87 Q CB 1.156 29.996 28.738 0.170 0.000 1.185 87 Q HN 0.715 nan 8.270 nan 0.000 0.401 88 L N 3.584 124.712 121.223 -0.159 0.000 2.005 88 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 88 L C 1.440 178.248 176.870 -0.103 0.000 1.072 88 L CA 1.386 56.158 54.840 -0.113 0.000 0.744 88 L CB -1.877 40.107 42.059 -0.124 0.000 0.895 88 L HN 0.723 nan 8.230 nan 0.000 0.433 89 N N 0.587 119.206 118.700 -0.134 0.000 2.048 89 N HA -0.177 4.563 4.740 -0.000 0.000 0.197 89 N C 0.961 176.429 175.510 -0.069 0.000 1.048 89 N CA 1.775 54.764 53.050 -0.102 0.000 0.887 89 N CB -1.274 37.143 38.487 -0.116 0.000 1.081 89 N HN 0.485 nan 8.380 nan 0.000 0.512 90 T N -1.019 113.499 114.554 -0.059 0.000 2.851 90 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 90 T C 0.349 175.033 174.700 -0.028 0.000 0.977 90 T CA -0.667 61.413 62.100 -0.033 0.000 1.126 90 T CB 0.613 69.471 68.868 -0.016 0.000 0.916 90 T HN 0.111 nan 8.240 nan 0.000 0.529 91 N N 3.102 121.787 118.700 -0.025 0.000 2.906 91 N HA 0.003 4.743 4.740 -0.000 0.000 0.282 91 N C -0.359 175.140 175.510 -0.019 0.000 1.293 91 N CA 0.025 53.059 53.050 -0.026 0.000 1.059 91 N CB -0.098 38.370 38.487 -0.030 0.000 1.388 91 N HN 0.715 nan 8.380 nan 0.000 0.533 92 E N 0.720 120.919 120.200 -0.001 0.000 2.229 92 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 92 E C -0.206 176.394 176.600 0.000 0.000 1.030 92 E CA -0.209 56.195 56.400 0.006 0.000 0.836 92 E CB 1.433 31.152 29.700 0.032 0.000 1.068 92 E HN 0.115 nan 8.360 nan 0.000 0.401 93 R N 2.094 122.577 120.500 -0.028 0.000 2.532 93 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 93 R C -1.042 175.221 176.300 -0.062 0.000 0.968 93 R CA -1.002 55.062 56.100 -0.060 0.000 0.916 93 R CB 1.147 31.399 30.300 -0.079 0.000 1.124 93 R HN 0.263 nan 8.270 nan 0.000 0.463 94 L N 3.062 124.216 121.223 -0.116 0.000 2.415 94 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 94 L C -1.419 175.389 176.870 -0.103 0.000 0.984 94 L CA -0.396 54.399 54.840 -0.076 0.000 0.853 94 L CB 1.220 43.242 42.059 -0.061 0.000 1.215 94 L HN 0.680 nan 8.230 nan 0.000 0.419 95 c N 3.526 122.132 118.600 0.010 0.000 2.391 95 c HA 0.838 5.408 4.570 -0.000 0.000 0.339 95 c C 0.457 174.643 174.090 0.161 0.000 1.205 95 c CA -0.525 55.822 56.329 0.030 0.000 1.937 95 c CB 1.612 44.092 42.510 -0.050 0.000 2.341 95 c HN 0.735 nan 8.230 nan 0.000 0.516 96 V N 2.714 122.726 119.914 0.163 0.000 3.240 96 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 96 V C -0.807 175.310 176.094 0.039 0.000 1.227 96 V CA -0.722 61.634 62.300 0.093 0.000 1.047 96 V CB 2.157 33.986 31.823 0.010 0.000 1.203 96 V HN 0.939 nan 8.190 nan 0.000 0.471 97 R N 1.094 121.657 120.500 0.106 0.000 2.536 97 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 97 R C -2.258 174.213 176.300 0.284 0.000 1.113 97 R CA -0.527 55.638 56.100 0.108 0.000 0.948 97 R CB 1.171 31.483 30.300 0.020 0.000 1.237 97 R HN 0.472 nan 8.270 nan 0.000 0.441 98 F N 1.959 121.840 119.950 -0.116 0.000 2.384 98 F HA 0.385 4.912 4.527 -0.000 0.000 0.338 98 F C 0.415 175.992 175.800 -0.372 0.000 1.103 98 F CA -0.462 57.434 58.000 -0.174 0.000 1.157 98 F CB 1.402 40.317 39.000 -0.142 0.000 1.167 98 F HN 0.548 nan 8.300 nan 0.000 0.529 99 E N 3.127 123.189 120.200 -0.229 0.000 2.260 99 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 99 E C -1.762 174.697 176.600 -0.236 0.000 0.887 99 E CA -0.446 55.779 56.400 -0.291 0.000 0.777 99 E CB 0.889 30.515 29.700 -0.123 0.000 1.205 99 E HN 0.396 nan 8.360 nan 0.000 0.414 100 F N 3.956 123.919 119.950 0.022 0.000 2.421 100 F HA 0.282 4.809 4.527 -0.000 0.000 0.358 100 F C 1.704 177.487 175.800 -0.029 0.000 1.115 100 F CA -0.569 57.426 58.000 -0.009 0.000 1.160 100 F CB 0.982 39.961 39.000 -0.035 0.000 1.123 100 F HN 0.535 nan 8.300 nan 0.000 0.508 101 L N 1.912 123.216 121.223 0.135 0.000 2.109 101 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 101 L C 1.213 178.110 176.870 0.045 0.000 1.086 101 L CA 1.554 56.430 54.840 0.060 0.000 0.760 101 L CB -1.046 41.031 42.059 0.030 0.000 0.910 101 L HN 0.653 nan 8.230 nan 0.000 0.437 102 S N -0.567 115.156 115.700 0.038 0.000 2.433 102 S HA 0.528 4.998 4.470 -0.000 0.000 0.310 102 S C -0.197 174.355 174.600 -0.082 0.000 1.097 102 S CA -0.804 57.380 58.200 -0.026 0.000 1.103 102 S CB 1.007 64.177 63.200 -0.051 0.000 0.992 102 S HN 0.544 nan 8.310 nan 0.000 0.469 103 K N 1.309 121.654 120.400 -0.093 0.000 2.230 103 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 103 K C -0.675 175.775 176.600 -0.250 0.000 1.008 103 K CA -0.488 55.701 56.287 -0.163 0.000 0.910 103 K CB 0.197 32.620 32.500 -0.128 0.000 0.994 103 K HN 0.632 nan 8.250 nan 0.000 0.495 104 L N -0.781 120.233 121.223 -0.348 0.000 2.386 104 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 104 L C 0.269 176.955 176.870 -0.306 0.000 0.993 104 L CA -0.426 54.166 54.840 -0.412 0.000 0.819 104 L CB 1.428 43.034 42.059 -0.755 0.000 1.294 104 L HN 0.585 nan 8.230 nan 0.000 0.414 105 R N 0.891 121.270 120.500 -0.201 0.000 2.437 105 R HA 0.239 4.579 4.340 -0.000 0.000 0.257 105 R C -0.349 175.933 176.300 -0.030 0.000 0.927 105 R CA -0.003 56.047 56.100 -0.083 0.000 1.078 105 R CB 0.309 30.604 30.300 -0.008 0.000 1.161 105 R HN 0.995 nan 8.270 nan 0.000 0.529 106 H N -2.958 116.060 119.070 -0.086 0.000 2.894 106 H HA 0.278 4.834 4.556 -0.000 0.000 0.368 106 H C -0.849 174.410 175.328 -0.114 0.000 1.181 106 H CA -0.736 55.209 56.048 -0.171 0.000 1.146 106 H CB 1.439 31.022 29.762 -0.298 0.000 1.839 106 H HN 0.020 nan 8.280 nan 0.000 0.557 107 H N 1.038 120.197 119.070 0.148 0.000 2.492 107 H HA 0.083 4.638 4.556 -0.000 0.000 0.264 107 H C 0.707 176.041 175.328 0.011 0.000 1.150 107 H CA -0.244 55.888 56.048 0.139 0.000 0.962 107 H CB 0.212 30.023 29.762 0.082 0.000 1.766 107 H HN 0.690 nan 8.280 nan 0.000 0.589 108 H N 0.113 119.398 119.070 0.358 0.000 2.352 108 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 108 H C 0.875 176.139 175.328 -0.107 0.000 1.097 108 H CA 1.103 57.148 56.048 -0.005 0.000 1.311 108 H CB 0.708 30.302 29.762 -0.279 0.000 1.377 108 H HN 0.129 nan 8.280 nan 0.000 0.504 109 R N 0.161 120.569 120.500 -0.153 0.000 2.799 109 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 109 R C -0.357 175.560 176.300 -0.638 0.000 1.010 109 R CA -1.127 54.793 56.100 -0.300 0.000 0.916 109 R CB 1.548 31.725 30.300 -0.205 0.000 1.228 109 R HN 0.026 nan 8.270 nan 0.000 0.469 110 R N 0.263 120.533 120.500 -0.384 0.000 2.583 110 R HA -0.049 4.291 4.340 -0.000 0.000 0.274 110 R C -0.394 175.687 176.300 -0.365 0.000 0.998 110 R CA 0.858 56.780 56.100 -0.296 0.000 1.081 110 R CB 0.093 30.325 30.300 -0.114 0.000 0.940 110 R HN 0.414 nan 8.270 nan 0.000 0.413 111 W N 4.426 125.758 121.300 0.053 0.000 2.292 111 W HA 0.331 4.991 4.660 -0.000 0.000 0.352 111 W C 0.143 176.601 176.519 -0.101 0.000 0.962 111 W CA -0.721 56.598 57.345 -0.044 0.000 1.496 111 W CB 0.505 30.025 29.460 0.099 0.000 1.381 111 W HN 0.214 nan 8.180 nan 0.000 0.363 112 R N 2.239 122.686 120.500 -0.088 0.000 2.428 112 R HA 0.665 5.005 4.340 -0.000 0.000 0.294 112 R C -1.014 174.985 176.300 -0.503 0.000 1.000 112 R CA -0.717 55.291 56.100 -0.152 0.000 0.960 112 R CB 1.383 31.633 30.300 -0.084 0.000 1.076 112 R HN 0.217 nan 8.270 nan 0.000 0.475 113 F N 0.100 119.791 119.950 -0.432 0.000 2.551 113 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 113 F C 0.467 176.028 175.800 -0.399 0.000 1.089 113 F CA -0.744 56.938 58.000 -0.529 0.000 0.915 113 F CB 2.511 40.739 39.000 -1.288 0.000 1.186 113 F HN 0.453 nan 8.300 nan 0.000 0.456 114 T N -0.013 114.614 114.554 0.121 0.000 2.906 114 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 114 T C -1.544 173.455 174.700 0.499 0.000 1.075 114 T CA -0.739 61.504 62.100 0.238 0.000 1.005 114 T CB 2.036 71.052 68.868 0.247 0.000 1.136 114 T HN 0.553 nan 8.240 nan 0.000 0.498 115 F N 2.377 122.534 119.950 0.345 0.000 3.152 115 F HA 0.467 4.994 4.527 -0.000 0.000 0.367 115 F C -0.567 175.425 175.800 0.320 0.000 1.272 115 F CA -0.483 57.748 58.000 0.385 0.000 1.172 115 F CB 1.453 40.748 39.000 0.492 0.000 1.552 115 F HN 0.765 nan 8.300 nan 0.000 0.616 116 S N 3.897 119.586 115.700 -0.018 0.000 2.078 116 S HA 0.307 4.777 4.470 -0.000 0.000 0.168 116 S C -0.312 174.245 174.600 -0.072 0.000 1.542 116 S CA -0.359 57.912 58.200 0.117 0.000 1.223 116 S CB -0.131 63.224 63.200 0.258 0.000 1.152 116 S HN 0.885 nan 8.310 nan 0.000 0.452 117 H N 0.678 119.480 119.070 -0.446 0.000 3.007 117 H HA 0.333 4.888 4.556 -0.000 0.000 0.251 117 H C -1.196 174.022 175.328 -0.184 0.000 1.188 117 H CA -0.392 55.417 56.048 -0.397 0.000 1.017 117 H CB 0.309 29.651 29.762 -0.700 0.000 1.805 117 H HN 0.455 nan 8.280 nan 0.000 0.659 118 F N 1.590 121.680 119.950 0.234 0.000 2.371 118 F HA 0.202 4.729 4.527 -0.000 0.000 0.363 118 F C 0.460 176.276 175.800 0.028 0.000 1.122 118 F CA -0.368 57.721 58.000 0.149 0.000 1.129 118 F CB 0.986 40.084 39.000 0.164 0.000 1.173 118 F HN -0.205 nan 8.300 nan 0.000 0.489 119 V N 4.992 125.001 119.914 0.158 0.000 2.686 119 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 119 V C -0.116 175.990 176.094 0.020 0.000 1.055 119 V CA -0.288 62.062 62.300 0.083 0.000 1.050 119 V CB 1.697 33.532 31.823 0.019 0.000 0.984 119 V HN 0.490 nan 8.190 nan 0.000 0.482 120 V N 3.842 123.774 119.914 0.031 0.000 2.823 120 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 120 V C -0.676 175.488 176.094 0.117 0.000 1.072 120 V CA -0.868 61.422 62.300 -0.017 0.000 0.937 120 V CB 2.506 34.326 31.823 -0.004 0.000 1.013 120 V HN 0.886 nan 8.190 nan 0.000 0.430 121 D N 5.007 125.549 120.400 0.236 0.000 2.345 121 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 121 D C -1.621 174.769 176.300 0.150 0.000 1.108 121 D CA -1.534 52.573 54.000 0.177 0.000 0.894 121 D CB 1.710 42.607 40.800 0.161 0.000 1.203 121 D HN 0.236 nan 8.370 nan 0.000 0.430 122 P HA -0.133 nan 4.420 nan 0.000 0.215 122 P C 0.550 177.859 177.300 0.014 0.000 1.153 122 P CA 1.143 64.287 63.100 0.074 0.000 0.853 122 P CB 0.320 32.066 31.700 0.076 0.000 0.788 123 D N -1.762 118.628 120.400 -0.017 0.000 2.388 123 D HA 0.022 4.661 4.640 -0.000 0.000 0.221 123 D C 0.060 176.286 176.300 -0.124 0.000 1.133 123 D CA 0.132 54.095 54.000 -0.063 0.000 0.831 123 D CB -0.189 40.577 40.800 -0.056 0.000 0.962 123 D HN 0.008 nan 8.370 nan 0.000 0.502 124 Q N 0.594 120.310 119.800 -0.140 0.000 2.230 124 Q HA 0.282 4.622 4.340 -0.000 0.000 0.248 124 Q C -0.365 175.377 176.000 -0.430 0.000 0.915 124 Q CA -0.200 55.406 55.803 -0.327 0.000 0.900 124 Q CB 1.783 30.237 28.738 -0.472 0.000 1.229 124 Q HN 0.256 nan 8.270 nan 0.000 0.439 125 E N 1.635 121.526 120.200 -0.515 0.000 2.166 125 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 125 E C -1.391 174.899 176.600 -0.517 0.000 0.941 125 E CA -0.305 55.861 56.400 -0.391 0.000 0.784 125 E CB 0.736 30.292 29.700 -0.241 0.000 1.115 125 E HN 0.391 nan 8.360 nan 0.000 0.399 126 Y N 1.501 121.761 120.300 -0.067 0.000 2.545 126 Y HA 0.255 4.805 4.550 -0.000 0.000 0.348 126 Y C -0.536 175.377 175.900 0.021 0.000 1.002 126 Y CA -1.033 57.060 58.100 -0.011 0.000 1.039 126 Y CB 2.059 40.544 38.460 0.042 0.000 1.271 126 Y HN 0.533 nan 8.280 nan 0.000 0.467 127 E N 1.981 122.271 120.200 0.149 0.000 2.173 127 E HA 0.463 4.813 4.350 -0.000 0.000 0.249 127 E C -1.385 175.221 176.600 0.010 0.000 0.923 127 E CA -0.754 55.686 56.400 0.067 0.000 0.754 127 E CB 0.834 30.540 29.700 0.011 0.000 1.177 127 E HN 0.533 nan 8.360 nan 0.000 0.430 128 V N 3.232 123.149 119.914 0.005 0.000 2.775 128 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 128 V C -0.353 175.659 176.094 -0.136 0.000 1.062 128 V CA 0.706 62.947 62.300 -0.097 0.000 1.063 128 V CB 1.472 33.233 31.823 -0.104 0.000 0.994 128 V HN 0.728 nan 8.190 nan 0.000 0.483 129 T N 4.384 118.812 114.554 -0.209 0.000 3.395 129 T HA 0.368 4.718 4.350 -0.000 0.000 0.330 129 T C -1.194 173.272 174.700 -0.389 0.000 1.076 129 T CA 0.075 62.006 62.100 -0.281 0.000 1.070 129 T CB 1.143 69.841 68.868 -0.284 0.000 1.119 129 T HN 1.857 nan 8.240 nan 0.000 0.462 130 V N 7.318 126.942 119.914 -0.483 0.000 2.257 130 V HA 0.501 4.621 4.120 -0.000 0.000 0.269 130 V C 0.132 175.934 176.094 -0.486 0.000 1.040 130 V CA -0.450 61.495 62.300 -0.593 0.000 0.813 130 V CB -0.245 30.931 31.823 -1.078 0.000 1.065 130 V HN 1.002 nan 8.190 nan 0.000 0.457 131 H N 4.793 123.699 119.070 -0.274 0.000 2.771 131 H HA 0.317 4.873 4.556 -0.000 0.000 0.364 131 H C -0.471 174.841 175.328 -0.026 0.000 1.133 131 H CA 0.135 56.108 56.048 -0.124 0.000 1.423 131 H CB 0.850 30.543 29.762 -0.115 0.000 1.425 131 H HN 0.693 nan 8.280 nan 0.000 0.606 132 H N 0.764 119.859 119.070 0.042 0.000 2.533 132 H HA 0.398 4.954 4.556 -0.000 0.000 0.343 132 H C -0.278 175.087 175.328 0.062 0.000 1.160 132 H CA -0.851 55.215 56.048 0.029 0.000 1.218 132 H CB 1.494 31.292 29.762 0.060 0.000 1.566 132 H HN 0.224 nan 8.280 nan 0.000 0.522 133 L N 3.915 125.207 121.223 0.114 0.000 2.341 133 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 133 L C -2.435 174.488 176.870 0.089 0.000 1.005 133 L CA -2.348 52.535 54.840 0.072 0.000 0.818 133 L CB 1.956 44.015 42.059 0.000 0.000 1.259 133 L HN 0.397 nan 8.230 nan 0.000 0.418 134 P HA 0.117 nan 4.420 nan 0.000 0.272 134 P C -1.010 176.361 177.300 0.118 0.000 1.240 134 P CA -0.388 62.770 63.100 0.098 0.000 0.791 134 P CB 0.525 32.286 31.700 0.101 0.000 0.978 135 K N 1.862 122.332 120.400 0.117 0.000 2.185 135 K HA 0.315 4.635 4.320 -0.000 0.000 0.271 135 K C -2.176 174.501 176.600 0.129 0.000 1.013 135 K CA -1.787 54.586 56.287 0.143 0.000 0.943 135 K CB -0.533 32.067 32.500 0.166 0.000 0.998 135 K HN 0.343 nan 8.250 nan 0.000 0.468 136 P HA -0.153 nan 4.420 nan 0.000 0.263 136 P C 0.009 177.349 177.300 0.066 0.000 1.168 136 P CA 0.184 63.343 63.100 0.098 0.000 0.759 136 P CB 0.150 31.918 31.700 0.112 0.000 0.782 137 I N 1.870 122.461 120.570 0.035 0.000 2.993 137 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 137 I C -2.294 173.815 176.117 -0.012 0.000 1.215 137 I CA -2.406 58.894 61.300 -0.001 0.000 1.393 137 I CB -1.172 36.825 38.000 -0.005 0.000 1.371 137 I HN 0.186 nan 8.210 nan 0.000 0.602 138 P HA 0.031 nan 4.420 nan 0.000 0.261 138 P C -0.619 176.668 177.300 -0.021 0.000 1.173 138 P CA 0.753 63.823 63.100 -0.051 0.000 0.760 138 P CB 0.054 31.701 31.700 -0.088 0.000 0.783 139 D N 0.937 121.335 120.400 -0.003 0.000 2.746 139 D HA -0.124 4.516 4.640 -0.000 0.000 0.236 139 D C 0.691 176.996 176.300 0.009 0.000 1.129 139 D CA 1.741 55.744 54.000 0.004 0.000 0.691 139 D CB -1.365 39.431 40.800 -0.006 0.000 1.077 139 D HN 0.532 nan 8.370 nan 0.000 0.432 140 G N -0.950 107.863 108.800 0.021 0.000 3.108 140 G HA2 0.552 4.511 3.960 -0.000 0.000 0.268 140 G HA3 0.552 4.511 3.960 -0.000 0.000 0.268 140 G C -0.686 174.233 174.900 0.032 0.000 1.361 140 G CA -0.633 44.480 45.100 0.022 0.000 1.047 140 G HN -0.033 nan 8.290 nan 0.000 0.540 141 D N 0.826 121.243 120.400 0.028 0.000 2.302 141 D HA 0.285 4.925 4.640 -0.000 0.000 0.248 141 D C -0.832 175.496 176.300 0.046 0.000 1.094 141 D CA -1.560 52.454 54.000 0.024 0.000 0.897 141 D CB 1.912 42.717 40.800 0.007 0.000 1.200 141 D HN -0.003 nan 8.370 nan 0.000 0.429 142 P HA -0.245 nan 4.420 nan 0.000 0.215 142 P C 0.464 177.831 177.300 0.111 0.000 1.163 142 P CA 1.634 64.783 63.100 0.082 0.000 0.894 142 P CB 0.005 31.635 31.700 -0.117 0.000 0.791 143 N N -1.634 117.053 118.700 -0.022 0.000 2.778 143 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 143 N C 0.062 175.539 175.510 -0.054 0.000 1.069 143 N CA 1.772 54.817 53.050 -0.008 0.000 0.831 143 N CB -2.775 35.767 38.487 0.092 0.000 1.142 143 N HN 0.566 nan 8.380 nan 0.000 0.573 144 H N -2.504 116.465 119.070 -0.167 0.000 2.995 144 H HA 0.740 5.296 4.556 -0.000 0.000 0.305 144 H C -0.976 174.167 175.328 -0.307 0.000 1.510 144 H CA -0.722 55.138 56.048 -0.314 0.000 1.376 144 H CB 1.057 30.559 29.762 -0.433 0.000 1.918 144 H HN 0.303 nan 8.280 nan 0.000 0.709 145 Q N 1.355 121.009 119.800 -0.245 0.000 2.487 145 Q HA 0.305 4.645 4.340 -0.000 0.000 0.234 145 Q C -1.558 174.349 176.000 -0.154 0.000 0.828 145 Q CA -0.289 55.373 55.803 -0.235 0.000 0.907 145 Q CB 1.801 30.399 28.738 -0.233 0.000 1.462 145 Q HN 0.733 nan 8.270 nan 0.000 0.442 146 S N 2.595 118.250 115.700 -0.076 0.000 2.672 146 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 146 S C -0.733 173.831 174.600 -0.059 0.000 1.207 146 S CA -0.623 57.532 58.200 -0.076 0.000 1.002 146 S CB 1.184 64.360 63.200 -0.039 0.000 0.998 146 S HN 0.460 nan 8.310 nan 0.000 0.542 147 K N 1.762 122.139 120.400 -0.039 0.000 2.635 147 K HA 0.164 4.484 4.320 -0.000 0.000 0.266 147 K C -1.273 175.353 176.600 0.043 0.000 1.033 147 K CA -0.476 55.810 56.287 -0.003 0.000 0.919 147 K CB 1.207 33.703 32.500 -0.006 0.000 1.289 147 K HN 0.705 nan 8.250 nan 0.000 0.463 148 N N 2.157 120.887 118.700 0.051 0.000 2.225 148 N HA -0.091 4.649 4.740 -0.000 0.000 0.257 148 N C -1.195 174.430 175.510 0.191 0.000 1.252 148 N CA 0.638 53.740 53.050 0.086 0.000 0.833 148 N CB 0.255 38.767 38.487 0.041 0.000 1.068 148 N HN 0.362 nan 8.380 nan 0.000 0.468 149 F N 4.077 124.043 119.950 0.028 0.000 2.561 149 F HA 0.548 5.075 4.527 -0.000 0.000 0.313 149 F C -1.714 174.122 175.800 0.060 0.000 1.126 149 F CA -1.169 56.859 58.000 0.046 0.000 0.918 149 F CB 0.975 40.014 39.000 0.065 0.000 1.199 149 F HN 0.415 nan 8.300 nan 0.000 0.444 150 L N 7.048 127.950 121.223 -0.534 0.000 2.343 150 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 150 L C -1.364 175.107 176.870 -0.665 0.000 0.996 150 L CA -0.805 53.735 54.840 -0.500 0.000 0.831 150 L CB 1.595 43.528 42.059 -0.211 0.000 1.232 150 L HN 0.486 nan 8.230 nan 0.000 0.413 151 V N 6.009 125.589 119.914 -0.557 0.000 2.432 151 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 151 V C -2.082 173.894 176.094 -0.197 0.000 1.043 151 V CA -1.716 60.361 62.300 -0.372 0.000 0.925 151 V CB 1.074 32.769 31.823 -0.212 0.000 0.985 151 V HN 0.636 nan 8.190 nan 0.000 0.466 152 P HA 0.193 nan 4.420 nan 0.000 0.274 152 P C -0.618 176.663 177.300 -0.031 0.000 1.231 152 P CA -0.449 62.582 63.100 -0.115 0.000 0.790 152 P CB 0.435 32.014 31.700 -0.202 0.000 0.951 153 D N 0.767 121.162 120.400 -0.009 0.000 2.325 153 D HA -0.090 4.550 4.640 -0.000 0.000 0.237 153 D C 0.015 176.351 176.300 0.060 0.000 1.328 153 D CA -0.177 53.831 54.000 0.015 0.000 0.918 153 D CB -0.540 40.259 40.800 -0.001 0.000 1.156 153 D HN 0.211 nan 8.370 nan 0.000 0.485 154 c N 0.165 118.795 118.600 0.050 0.000 2.463 154 c HA 0.092 4.662 4.570 -0.000 0.000 0.430 154 c C 1.145 175.267 174.090 0.055 0.000 1.288 154 c CA -0.062 56.305 56.329 0.063 0.000 1.619 154 c CB -2.080 40.456 42.510 0.044 0.000 1.864 154 c HN 0.444 nan 8.230 nan 0.000 0.595 155 E N -1.195 119.048 120.200 0.072 0.000 2.601 155 E HA 0.040 4.390 4.350 -0.000 0.000 0.219 155 E C -0.122 176.530 176.600 0.087 0.000 0.964 155 E CA -0.136 56.297 56.400 0.055 0.000 1.050 155 E CB 0.249 29.969 29.700 0.033 0.000 1.068 155 E HN 0.643 nan 8.360 nan 0.000 0.496 156 H N 0.768 119.852 119.070 0.024 0.000 2.975 156 H HA 0.125 4.681 4.556 -0.000 0.000 0.303 156 H C 1.223 176.559 175.328 0.013 0.000 1.023 156 H CA 0.515 56.585 56.048 0.037 0.000 1.473 156 H CB 0.976 30.787 29.762 0.082 0.000 1.498 156 H HN 0.124 nan 8.280 nan 0.000 0.549 157 A N 5.321 127.928 122.820 -0.355 0.000 1.923 157 A HA -0.351 3.969 4.320 -0.000 0.000 0.222 157 A C 2.153 179.590 177.584 -0.245 0.000 1.258 157 A CA 2.525 54.398 52.037 -0.272 0.000 0.670 157 A CB -0.438 18.390 19.000 -0.287 0.000 0.834 157 A HN 0.931 nan 8.150 nan 0.000 0.470 158 R N -2.517 117.774 120.500 -0.347 0.000 2.312 158 R HA 0.428 4.768 4.340 -0.000 0.000 0.205 158 R C 1.773 177.861 176.300 -0.353 0.000 0.904 158 R CA 0.786 56.696 56.100 -0.316 0.000 1.052 158 R CB -0.258 29.847 30.300 -0.325 0.000 1.014 158 R HN 0.429 nan 8.270 nan 0.000 0.503 159 M N 2.745 122.338 119.600 -0.011 0.000 2.134 159 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 159 M C 2.044 178.373 176.300 0.047 0.000 1.076 159 M CA 1.658 57.040 55.300 0.136 0.000 1.143 159 M CB 0.024 32.835 32.600 0.353 0.000 1.346 159 M HN 0.106 nan 8.290 nan 0.000 0.421 160 K N -0.643 119.779 120.400 0.036 0.000 2.362 160 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 160 K C 0.792 177.399 176.600 0.013 0.000 1.045 160 K CA 1.661 57.965 56.287 0.028 0.000 0.936 160 K CB -0.775 31.733 32.500 0.013 0.000 0.747 160 K HN 0.368 nan 8.250 nan 0.000 0.467 161 V N 1.036 120.930 119.914 -0.033 0.000 3.633 161 V HA 0.020 4.140 4.120 -0.000 0.000 0.283 161 V C 0.825 176.905 176.094 -0.023 0.000 1.305 161 V CA 0.313 62.594 62.300 -0.032 0.000 1.153 161 V CB -0.015 31.760 31.823 -0.081 0.000 0.950 161 V HN 0.278 nan 8.190 nan 0.000 0.432 162 T N 0.001 114.559 114.554 0.007 0.000 2.907 162 T HA 0.210 4.560 4.350 -0.000 0.000 0.284 162 T C 1.515 176.299 174.700 0.139 0.000 1.004 162 T CA 0.215 62.357 62.100 0.070 0.000 1.063 162 T CB 1.545 70.507 68.868 0.157 0.000 0.992 162 T HN 0.353 nan 8.240 nan 0.000 0.483 163 T N 5.706 120.368 114.554 0.181 0.000 2.592 163 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 163 T C -1.048 173.785 174.700 0.222 0.000 1.060 163 T CA 1.867 64.105 62.100 0.230 0.000 1.167 163 T CB -1.003 68.079 68.868 0.357 0.000 0.863 163 T HN 0.558 nan 8.240 nan 0.000 0.431 164 P HA 0.050 nan 4.420 nan 0.000 0.226 164 P C 0.803 178.171 177.300 0.113 0.000 1.146 164 P CA 0.782 63.971 63.100 0.150 0.000 0.773 164 P CB -0.250 31.525 31.700 0.124 0.000 0.772 165 c N -3.277 115.393 118.600 0.117 0.000 3.070 165 c HA 0.330 4.900 4.570 -0.000 0.000 0.280 165 c C 2.356 176.485 174.090 0.064 0.000 1.264 165 c CA -0.154 56.221 56.329 0.077 0.000 1.690 165 c CB -1.192 41.365 42.510 0.077 0.000 2.049 165 c HN 0.205 nan 8.230 nan 0.000 0.636 166 M N 1.602 121.266 119.600 0.106 0.000 2.216 166 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 166 M C 1.453 177.863 176.300 0.183 0.000 1.080 166 M CA 0.859 56.247 55.300 0.148 0.000 1.153 166 M CB -0.202 32.501 32.600 0.171 0.000 1.356 166 M HN 0.405 nan 8.290 nan 0.000 0.432 167 S N 1.466 117.259 115.700 0.155 0.000 2.549 167 S HA 0.092 4.562 4.470 -0.000 0.000 0.286 167 S C 0.673 175.286 174.600 0.022 0.000 1.314 167 S CA -0.120 58.157 58.200 0.128 0.000 1.062 167 S CB 0.210 63.478 63.200 0.114 0.000 0.865 167 S HN 0.588 nan 8.310 nan 0.000 0.498 168 S N 0.343 115.974 115.700 -0.114 0.000 3.550 168 S HA -0.103 4.367 4.470 -0.000 0.000 0.372 168 S C 0.420 174.870 174.600 -0.250 0.000 0.966 168 S CA 0.068 58.114 58.200 -0.257 0.000 1.229 168 S CB -2.458 60.756 63.200 0.022 0.000 0.917 168 S HN 1.853 nan 8.310 nan 0.000 0.496 169 G N 0.232 108.775 108.800 -0.429 0.000 2.377 169 G HA2 0.536 4.496 3.960 -0.000 0.000 0.299 169 G HA3 0.536 4.496 3.960 -0.000 0.000 0.299 169 G C 0.521 175.299 174.900 -0.203 0.000 1.150 169 G CA -0.090 44.869 45.100 -0.236 0.000 0.847 169 G HN 0.745 nan 8.290 nan 0.000 0.501 170 S N 0.953 116.611 115.700 -0.070 0.000 2.603 170 S HA -0.036 4.433 4.470 -0.000 0.000 0.229 170 S C 2.167 176.741 174.600 -0.043 0.000 0.972 170 S CA 0.281 58.464 58.200 -0.029 0.000 0.935 170 S CB -0.251 62.947 63.200 -0.003 0.000 0.769 170 S HN 0.434 nan 8.310 nan 0.000 0.536 171 L N -0.498 120.688 121.223 -0.062 0.000 2.240 171 L HA 0.214 4.554 4.340 -0.000 0.000 0.211 171 L C 0.836 177.688 176.870 -0.030 0.000 1.106 171 L CA 0.351 55.190 54.840 -0.002 0.000 0.793 171 L CB -0.543 41.584 42.059 0.113 0.000 0.927 171 L HN 0.467 nan 8.230 nan 0.000 0.446 172 W N 3.791 124.781 121.300 -0.517 0.000 2.585 172 W HA 0.222 4.882 4.660 -0.000 0.000 0.337 172 W C 0.213 176.604 176.519 -0.214 0.000 1.226 172 W CA -1.023 56.016 57.345 -0.511 0.000 1.463 172 W CB -0.028 28.706 29.460 -1.210 0.000 1.458 172 W HN 0.131 nan 8.180 nan 0.000 0.458 173 D N 7.760 127.830 120.400 -0.549 0.000 2.278 173 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 173 D C -2.771 173.034 176.300 -0.824 0.000 1.052 173 D CA -2.077 51.506 54.000 -0.694 0.000 0.834 173 D CB 2.444 43.066 40.800 -0.297 0.000 1.194 173 D HN 0.154 nan 8.370 nan 0.000 0.481 174 P HA 0.238 nan 4.420 nan 0.000 0.285 174 P C -0.481 176.681 177.300 -0.230 0.000 1.448 174 P CA -0.781 62.013 63.100 -0.510 0.000 0.953 174 P CB 0.294 31.696 31.700 -0.496 0.000 1.175 175 N N 4.100 122.732 118.700 -0.112 0.000 2.236 175 N HA -0.056 4.684 4.740 -0.000 0.000 0.274 175 N C 0.111 175.626 175.510 0.008 0.000 1.339 175 N CA 0.744 53.766 53.050 -0.046 0.000 0.845 175 N CB 0.469 38.950 38.487 -0.011 0.000 1.091 175 N HN 0.404 nan 8.380 nan 0.000 0.489 176 I N 1.285 121.856 120.570 0.002 0.000 2.339 176 I HA 0.182 4.351 4.170 -0.000 0.000 0.290 176 I C 0.483 176.634 176.117 0.057 0.000 0.994 176 I CA -0.737 60.595 61.300 0.054 0.000 1.191 176 I CB 1.334 39.343 38.000 0.015 0.000 1.343 176 I HN 0.325 nan 8.210 nan 0.000 0.458 177 T N 2.596 117.197 114.554 0.080 0.000 2.791 177 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 177 T C -0.428 174.311 174.700 0.066 0.000 0.999 177 T CA -0.755 61.381 62.100 0.059 0.000 0.952 177 T CB 1.346 70.241 68.868 0.044 0.000 0.938 177 T HN 0.498 nan 8.240 nan 0.000 0.444 178 V N 2.531 122.479 119.914 0.055 0.000 2.350 178 V HA 0.678 4.798 4.120 -0.000 0.000 0.285 178 V C -0.136 175.981 176.094 0.039 0.000 1.014 178 V CA -1.138 61.193 62.300 0.052 0.000 0.831 178 V CB 0.938 32.796 31.823 0.058 0.000 1.000 178 V HN 0.941 nan 8.190 nan 0.000 0.433 179 E N 3.327 123.545 120.200 0.029 0.000 2.156 179 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 179 E C 0.661 177.269 176.600 0.013 0.000 0.965 179 E CA -0.350 56.063 56.400 0.021 0.000 0.789 179 E CB 2.054 31.763 29.700 0.015 0.000 1.098 179 E HN 0.697 nan 8.360 nan 0.000 0.397 180 T N 3.644 118.209 114.554 0.019 0.000 2.721 180 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 180 T C 1.169 175.869 174.700 -0.000 0.000 1.038 180 T CA 0.856 62.965 62.100 0.015 0.000 1.145 180 T CB -0.188 68.699 68.868 0.031 0.000 0.858 180 T HN 0.448 nan 8.240 nan 0.000 0.459 181 L N -0.332 120.890 121.223 -0.002 0.000 7.187 181 L HA -0.227 4.113 4.340 -0.000 0.000 0.053 181 L C 0.411 177.269 176.870 -0.020 0.000 1.569 181 L CA 1.562 56.395 54.840 -0.011 0.000 1.592 181 L CB -1.515 40.535 42.059 -0.014 0.000 2.792 181 L HN 0.420 nan 8.230 nan 0.000 1.114 182 E N 0.009 120.189 120.200 -0.032 0.000 2.398 182 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 182 E C 0.309 176.870 176.600 -0.065 0.000 1.046 182 E CA 0.328 56.694 56.400 -0.056 0.000 0.908 182 E CB 0.610 30.272 29.700 -0.063 0.000 0.963 182 E HN 0.602 nan 8.360 nan 0.000 0.431 183 A N 2.903 125.649 122.820 -0.123 0.000 2.531 183 A HA 0.013 4.333 4.320 -0.000 0.000 0.236 183 A C -0.376 177.126 177.584 -0.138 0.000 1.062 183 A CA -0.055 51.892 52.037 -0.151 0.000 0.760 183 A CB -0.125 18.660 19.000 -0.359 0.000 0.995 183 A HN 0.897 nan 8.150 nan 0.000 0.501 184 H N -1.002 118.033 119.070 -0.058 0.000 2.936 184 H HA -0.116 4.440 4.556 -0.000 0.000 0.276 184 H C -0.199 175.065 175.328 -0.108 0.000 1.216 184 H CA 1.475 57.466 56.048 -0.094 0.000 1.132 184 H CB -2.222 27.484 29.762 -0.093 0.000 1.303 184 H HN 0.781 nan 8.280 nan 0.000 0.370 185 Q N -0.416 119.394 119.800 0.016 0.000 2.327 185 Q HA 0.598 4.938 4.340 -0.000 0.000 0.265 185 Q C -0.972 175.003 176.000 -0.041 0.000 0.993 185 Q CA -0.578 55.208 55.803 -0.029 0.000 0.885 185 Q CB 3.013 31.733 28.738 -0.030 0.000 1.379 185 Q HN 0.229 nan 8.270 nan 0.000 0.408 186 L N 1.917 123.111 121.223 -0.047 0.000 2.431 186 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 186 L C -1.171 175.690 176.870 -0.016 0.000 0.978 186 L CA -0.568 54.248 54.840 -0.040 0.000 0.822 186 L CB 2.226 44.239 42.059 -0.076 0.000 1.310 186 L HN 0.504 nan 8.230 nan 0.000 0.409 187 R N 3.489 123.988 120.500 -0.002 0.000 2.360 187 R HA 0.572 4.911 4.340 -0.000 0.000 0.318 187 R C -1.595 174.725 176.300 0.034 0.000 0.950 187 R CA -0.424 55.683 56.100 0.011 0.000 0.837 187 R CB 1.835 32.138 30.300 0.004 0.000 1.165 187 R HN 0.436 nan 8.270 nan 0.000 0.458 188 V N 3.062 123.012 119.914 0.060 0.000 2.483 188 V HA 0.843 4.962 4.120 -0.000 0.000 0.295 188 V C -0.655 175.513 176.094 0.124 0.000 1.035 188 V CA 0.100 62.464 62.300 0.107 0.000 0.896 188 V CB 1.317 33.230 31.823 0.150 0.000 0.986 188 V HN 0.990 nan 8.190 nan 0.000 0.447 189 S N 5.752 121.528 115.700 0.125 0.000 2.548 189 S HA 0.963 5.433 4.470 -0.000 0.000 0.286 189 S C -0.841 173.866 174.600 0.178 0.000 1.098 189 S CA -0.565 57.677 58.200 0.070 0.000 0.930 189 S CB 1.531 64.736 63.200 0.008 0.000 1.070 189 S HN 1.649 nan 8.310 nan 0.000 0.480 190 F N -0.641 119.317 119.950 0.012 0.000 2.678 190 F HA 0.753 5.280 4.527 -0.000 0.000 0.308 190 F C -0.367 175.449 175.800 0.026 0.000 1.118 190 F CA -0.804 57.193 58.000 -0.004 0.000 0.959 190 F CB 1.072 40.066 39.000 -0.009 0.000 1.305 190 F HN 0.535 nan 8.300 nan 0.000 0.443 191 T N 2.987 117.628 114.554 0.144 0.000 2.899 191 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 191 T C -0.477 174.505 174.700 0.470 0.000 1.004 191 T CA -0.445 61.740 62.100 0.141 0.000 1.043 191 T CB 0.786 69.747 68.868 0.156 0.000 1.013 191 T HN 0.956 nan 8.240 nan 0.000 0.518 192 L N 1.400 122.877 121.223 0.424 0.000 2.256 192 L HA 0.729 5.069 4.340 -0.000 0.000 0.261 192 L C -0.006 177.160 176.870 0.493 0.000 1.022 192 L CA -1.492 53.706 54.840 0.596 0.000 0.828 192 L CB 1.574 43.647 42.059 0.023 0.000 1.374 192 L HN 0.737 nan 8.230 nan 0.000 0.436 193 W N 1.537 122.732 121.300 -0.176 0.000 2.116 193 W HA 0.206 4.866 4.660 0.000 0.000 0.374 193 W C 0.337 176.435 176.519 -0.700 0.000 1.445 193 W CA -0.638 56.398 57.345 -0.515 0.000 1.582 193 W CB 1.213 30.181 29.460 -0.820 0.000 1.263 193 W HN 0.817 nan 8.180 nan 0.000 0.683 194 N N 1.705 119.594 118.700 -1.352 0.000 2.455 194 N HA 0.029 4.769 4.740 -0.000 0.000 0.258 194 N C -1.048 173.834 175.510 -1.046 0.000 1.158 194 N CA 0.122 52.454 53.050 -1.197 0.000 0.893 194 N CB 0.361 38.454 38.487 -0.656 0.000 1.173 194 N HN 0.435 nan 8.380 nan 0.000 0.503 195 E N -0.037 119.599 120.200 -0.940 0.000 2.263 195 E HA 0.199 4.549 4.350 -0.000 0.000 0.268 195 E C -0.804 175.613 176.600 -0.305 0.000 0.884 195 E CA -0.574 55.584 56.400 -0.403 0.000 0.766 195 E CB 1.111 30.808 29.700 -0.007 0.000 1.196 195 E HN 0.253 nan 8.360 nan 0.000 0.416 196 S N 2.533 118.190 115.700 -0.072 0.000 4.085 196 S HA 0.119 4.589 4.470 -0.000 0.000 0.189 196 S C -0.032 174.612 174.600 0.075 0.000 1.392 196 S CA -0.411 57.841 58.200 0.087 0.000 0.972 196 S CB -0.817 62.533 63.200 0.251 0.000 1.482 196 S HN 0.426 nan 8.310 nan 0.000 0.446 197 T N -0.826 113.742 114.554 0.023 0.000 2.893 197 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 197 T C -0.017 174.616 174.700 -0.112 0.000 1.028 197 T CA -0.956 61.119 62.100 -0.042 0.000 0.995 197 T CB 0.805 69.600 68.868 -0.122 0.000 1.051 197 T HN 0.713 nan 8.240 nan 0.000 0.470 198 H N 0.679 119.655 119.070 -0.156 0.000 2.465 198 H HA 0.584 5.140 4.556 -0.000 0.000 0.367 198 H C -0.938 174.292 175.328 -0.165 0.000 1.737 198 H CA -0.342 55.623 56.048 -0.139 0.000 1.447 198 H CB 0.236 29.788 29.762 -0.350 0.000 1.620 198 H HN 0.714 nan 8.280 nan 0.000 0.587 199 Y N -2.429 117.790 120.300 -0.135 0.000 2.705 199 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 199 Y C -0.552 175.384 175.900 0.060 0.000 1.157 199 Y CA -1.201 56.891 58.100 -0.013 0.000 1.091 199 Y CB 2.244 40.725 38.460 0.036 0.000 1.301 199 Y HN 0.576 nan 8.280 nan 0.000 0.488 200 Q N 1.723 121.699 119.800 0.293 0.000 2.280 200 Q HA 0.414 4.754 4.340 -0.000 0.000 0.259 200 Q C -1.723 174.358 176.000 0.134 0.000 0.964 200 Q CA -0.508 55.413 55.803 0.196 0.000 0.844 200 Q CB 2.399 31.306 28.738 0.282 0.000 1.334 200 Q HN 0.411 nan 8.270 nan 0.000 0.423 201 I N 3.398 124.048 120.570 0.134 0.000 2.396 201 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 201 I C -0.264 175.895 176.117 0.070 0.000 0.999 201 I CA -0.570 60.798 61.300 0.114 0.000 1.310 201 I CB 0.888 39.010 38.000 0.203 0.000 1.404 201 I HN 0.547 nan 8.210 nan 0.000 0.496 202 L N 6.673 127.917 121.223 0.035 0.000 2.401 202 L HA 0.329 4.669 4.340 -0.000 0.000 0.263 202 L C -0.503 176.357 176.870 -0.016 0.000 1.004 202 L CA -0.483 54.352 54.840 -0.009 0.000 0.881 202 L CB 1.545 43.598 42.059 -0.009 0.000 1.219 202 L HN 0.386 nan 8.230 nan 0.000 0.441 203 L N 3.867 125.077 121.223 -0.023 0.000 2.278 203 L HA 0.591 4.931 4.340 -0.000 0.000 0.287 203 L C 0.318 177.090 176.870 -0.163 0.000 1.072 203 L CA 0.444 55.267 54.840 -0.028 0.000 0.819 203 L CB 1.048 43.147 42.059 0.066 0.000 1.176 203 L HN 0.610 nan 8.230 nan 0.000 0.435 204 T N 1.298 115.736 114.554 -0.193 0.000 2.861 204 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 204 T C -0.323 174.090 174.700 -0.478 0.000 1.003 204 T CA -0.627 61.242 62.100 -0.384 0.000 0.977 204 T CB 1.282 69.891 68.868 -0.430 0.000 0.996 204 T HN 0.579 nan 8.240 nan 0.000 0.448 205 S N 2.120 117.578 115.700 -0.403 0.000 2.473 205 S HA 0.759 5.229 4.470 -0.000 0.000 0.307 205 S C -1.243 173.109 174.600 -0.413 0.000 1.094 205 S CA -0.651 57.390 58.200 -0.266 0.000 1.070 205 S CB 0.352 63.687 63.200 0.226 0.000 1.019 205 S HN 0.607 nan 8.310 nan 0.000 0.480 206 F N 1.983 121.944 119.950 0.018 0.000 2.522 206 F HA 0.515 5.042 4.527 0.000 0.000 0.324 206 F C -2.468 173.334 175.800 0.004 0.000 1.077 206 F CA -2.816 55.197 58.000 0.021 0.000 0.944 206 F CB 0.501 39.505 39.000 0.006 0.000 1.175 206 F HN 0.260 nan 8.300 nan 0.000 0.468 207 P HA -0.056 nan 4.420 nan 0.000 0.262 207 P C -0.605 176.784 177.300 0.148 0.000 1.182 207 P CA 0.324 63.515 63.100 0.151 0.000 0.761 207 P CB 0.038 31.815 31.700 0.128 0.000 0.795 208 H N 4.959 124.057 119.070 0.047 0.000 3.034 208 H HA 0.021 4.576 4.556 -0.001 0.000 0.324 208 H C 1.010 176.356 175.328 0.030 0.000 1.015 208 H CA 0.703 56.772 56.048 0.035 0.000 1.429 208 H CB 0.059 29.831 29.762 0.017 0.000 1.429 208 H HN 0.360 nan 8.280 nan 0.000 0.585 209 M N 1.601 120.909 119.600 -0.486 0.000 2.939 209 M HA -0.228 4.252 4.480 -0.000 0.000 0.202 209 M C -0.304 175.925 176.300 -0.119 0.000 0.592 209 M CA 1.199 56.327 55.300 -0.286 0.000 0.749 209 M CB -2.089 30.435 32.600 -0.128 0.000 2.692 209 M HN 0.873 nan 8.290 nan 0.000 0.382 210 E N -0.579 119.568 120.200 -0.088 0.000 2.390 210 E HA 0.418 4.768 4.350 -0.000 0.000 0.277 210 E C 0.066 176.601 176.600 -0.109 0.000 0.939 210 E CA -0.463 55.911 56.400 -0.043 0.000 0.769 210 E CB 1.199 30.922 29.700 0.037 0.000 1.251 210 E HN 0.124 nan 8.360 nan 0.000 0.450 211 N N 0.942 119.546 118.700 -0.160 0.000 2.230 211 N HA 0.097 4.837 4.740 -0.000 0.000 0.202 211 N C -0.922 174.375 175.510 -0.355 0.000 1.119 211 N CA 0.099 52.892 53.050 -0.429 0.000 0.851 211 N CB 0.074 38.329 38.487 -0.387 0.000 0.990 211 N HN 0.389 nan 8.380 nan 0.000 0.497 212 H N -0.166 118.865 119.070 -0.065 0.000 2.551 212 H HA 0.254 4.810 4.556 -0.000 0.000 0.358 212 H C 0.379 175.925 175.328 0.364 0.000 1.151 212 H CA -0.070 56.036 56.048 0.096 0.000 1.374 212 H CB 0.852 30.657 29.762 0.072 0.000 1.473 212 H HN -0.025 nan 8.280 nan 0.000 0.574 213 S N 0.823 116.815 115.700 0.487 0.000 2.454 213 S HA 0.214 4.684 4.470 -0.000 0.000 0.306 213 S C 0.698 175.431 174.600 0.221 0.000 1.100 213 S CA -0.871 57.567 58.200 0.398 0.000 1.087 213 S CB 0.862 64.191 63.200 0.213 0.000 1.019 213 S HN 0.773 nan 8.310 nan 0.000 0.480 214 c N 2.117 120.823 118.600 0.176 0.000 2.486 214 c HA 0.353 4.923 4.570 -0.000 0.000 0.279 214 c C 0.503 174.722 174.090 0.214 0.000 1.302 214 c CA -0.310 56.118 56.329 0.165 0.000 1.720 214 c CB -1.397 41.198 42.510 0.141 0.000 2.030 214 c HN 0.829 nan 8.230 nan 0.000 0.490 215 F N 1.280 121.233 119.950 0.005 0.000 2.574 215 F HA 0.601 5.128 4.527 -0.000 0.000 0.313 215 F C -0.949 174.845 175.800 -0.011 0.000 1.130 215 F CA -1.022 56.983 58.000 0.008 0.000 0.936 215 F CB 1.046 40.053 39.000 0.012 0.000 1.219 215 F HN 0.179 nan 8.300 nan 0.000 0.445 216 E N 4.827 124.588 120.200 -0.732 0.000 2.260 216 E HA 0.275 4.625 4.350 -0.000 0.000 0.266 216 E C -2.147 174.075 176.600 -0.629 0.000 0.887 216 E CA -0.677 55.333 56.400 -0.649 0.000 0.777 216 E CB 1.148 30.689 29.700 -0.265 0.000 1.205 216 E HN 0.854 nan 8.360 nan 0.000 0.414 217 H N 4.749 123.405 119.070 -0.690 0.000 2.589 217 H HA 0.376 4.931 4.556 -0.000 0.000 0.351 217 H C -1.198 174.065 175.328 -0.109 0.000 1.074 217 H CA -0.772 55.075 56.048 -0.334 0.000 1.203 217 H CB 1.375 31.003 29.762 -0.224 0.000 1.558 217 H HN 0.396 nan 8.280 nan 0.000 0.522 218 M N 5.076 124.315 119.600 -0.603 0.000 2.363 218 M HA 0.236 4.716 4.480 -0.000 0.000 0.343 218 M C -1.495 174.525 176.300 -0.467 0.000 1.165 218 M CA -0.381 54.684 55.300 -0.391 0.000 1.046 218 M CB 1.058 33.563 32.600 -0.159 0.000 1.648 218 M HN 0.933 nan 8.290 nan 0.000 0.452 219 H N 3.434 122.365 119.070 -0.231 0.000 2.970 219 H HA 0.225 4.781 4.556 -0.000 0.000 0.315 219 H C -1.500 173.882 175.328 0.090 0.000 0.992 219 H CA -0.457 55.568 56.048 -0.038 0.000 1.363 219 H CB 0.729 30.541 29.762 0.083 0.000 1.532 219 H HN 0.911 nan 8.280 nan 0.000 0.514 220 H N 5.145 124.027 119.070 -0.314 0.000 2.764 220 H HA 0.235 4.791 4.556 -0.000 0.000 0.341 220 H C -0.348 174.746 175.328 -0.391 0.000 1.072 220 H CA 0.211 56.104 56.048 -0.258 0.000 1.444 220 H CB 0.419 30.069 29.762 -0.187 0.000 1.458 220 H HN 0.517 nan 8.280 nan 0.000 0.572 221 I N 8.104 128.348 120.570 -0.542 0.000 2.411 221 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 221 I C -2.268 173.723 176.117 -0.211 0.000 1.012 221 I CA -2.282 58.873 61.300 -0.243 0.000 1.119 221 I CB 1.821 39.814 38.000 -0.011 0.000 1.261 221 I HN 0.541 nan 8.210 nan 0.000 0.448 222 P HA 0.021 nan 4.420 nan 0.000 0.269 222 P C -0.339 177.032 177.300 0.118 0.000 1.217 222 P CA -0.291 62.867 63.100 0.097 0.000 0.783 222 P CB 0.573 32.345 31.700 0.119 0.000 0.898 223 A N 3.558 126.465 122.820 0.144 0.000 2.522 223 A HA 0.263 4.583 4.320 -0.000 0.000 0.256 223 A C -1.940 175.739 177.584 0.159 0.000 1.086 223 A CA -0.800 51.333 52.037 0.159 0.000 0.763 223 A CB -1.422 17.660 19.000 0.136 0.000 1.024 223 A HN 0.390 nan 8.150 nan 0.000 0.502 224 P HA 0.116 nan 4.420 nan 0.000 0.265 224 P C 0.004 177.521 177.300 0.362 0.000 1.193 224 P CA 0.195 63.419 63.100 0.205 0.000 0.765 224 P CB 0.442 32.218 31.700 0.126 0.000 0.823 225 R N 4.902 125.567 120.500 0.275 0.000 2.582 225 R HA 0.104 4.443 4.340 -0.000 0.000 0.271 225 R C -1.371 174.994 176.300 0.108 0.000 1.078 225 R CA -1.341 54.876 56.100 0.195 0.000 1.127 225 R CB -0.255 30.090 30.300 0.075 0.000 1.038 225 R HN 0.370 nan 8.270 nan 0.000 0.500 226 P HA -0.243 nan 4.420 nan 0.000 0.218 226 P C 0.430 177.272 177.300 -0.764 0.000 1.146 226 P CA 1.457 63.818 63.100 -1.231 0.000 0.820 226 P CB 0.106 31.427 31.700 -0.633 0.000 0.778 227 E N -0.077 119.959 120.200 -0.274 0.000 2.285 227 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 227 E C 1.314 177.921 176.600 0.010 0.000 0.997 227 E CA 0.753 57.086 56.400 -0.112 0.000 0.845 227 E CB -0.631 29.035 29.700 -0.056 0.000 0.782 227 E HN 0.358 nan 8.360 nan 0.000 0.491 228 E N 0.655 120.920 120.200 0.108 0.000 2.447 228 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 228 E C -0.197 176.579 176.600 0.293 0.000 1.028 228 E CA -0.321 56.186 56.400 0.179 0.000 0.876 228 E CB -0.029 29.766 29.700 0.159 0.000 0.885 228 E HN 0.215 nan 8.360 nan 0.000 0.500 229 F N 2.116 122.065 119.950 -0.001 0.000 2.612 229 F HA -0.117 4.410 4.527 0.000 0.000 0.389 229 F C 0.958 176.776 175.800 0.030 0.000 1.055 229 F CA 0.260 58.209 58.000 -0.084 0.000 1.232 229 F CB 0.077 39.017 39.000 -0.100 0.000 1.044 229 F HN 0.278 nan 8.300 nan 0.000 0.560 230 H N -0.217 118.990 119.070 0.228 0.000 3.132 230 H HA -0.187 4.369 4.556 -0.000 0.000 0.237 230 H C 0.066 175.482 175.328 0.146 0.000 1.189 230 H CA 0.586 56.761 56.048 0.213 0.000 1.129 230 H CB -1.677 28.196 29.762 0.184 0.000 1.225 230 H HN 0.735 nan 8.280 nan 0.000 0.323 231 Q N 1.065 120.968 119.800 0.173 0.000 2.333 231 Q HA 0.566 4.906 4.340 -0.000 0.000 0.268 231 Q C 0.501 176.501 176.000 -0.000 0.000 1.007 231 Q CA -0.740 55.117 55.803 0.091 0.000 0.810 231 Q CB 1.172 29.956 28.738 0.076 0.000 1.264 231 Q HN 0.391 nan 8.270 nan 0.000 0.452 232 R N 1.164 121.649 120.500 -0.025 0.000 2.644 232 R HA 0.258 4.598 4.340 -0.000 0.000 0.265 232 R C 0.376 176.544 176.300 -0.221 0.000 0.985 232 R CA 0.996 57.016 56.100 -0.134 0.000 1.097 232 R CB 0.247 30.499 30.300 -0.081 0.000 0.931 232 R HN 0.862 nan 8.270 nan 0.000 0.419 233 S N 1.610 117.039 115.700 -0.451 0.000 2.513 233 S HA 0.488 4.958 4.470 -0.000 0.000 0.299 233 S C -0.822 173.584 174.600 -0.323 0.000 1.087 233 S CA -1.184 56.779 58.200 -0.394 0.000 1.012 233 S CB 1.889 64.790 63.200 -0.497 0.000 1.044 233 S HN 0.513 nan 8.310 nan 0.000 0.485 234 N N 1.022 119.643 118.700 -0.133 0.000 2.346 234 N HA 0.615 5.355 4.740 -0.000 0.000 0.289 234 N C -1.654 173.861 175.510 0.009 0.000 1.027 234 N CA -0.511 52.510 53.050 -0.048 0.000 0.864 234 N CB 1.894 40.360 38.487 -0.035 0.000 1.370 234 N HN 0.522 nan 8.380 nan 0.000 0.481 235 V N 0.821 120.758 119.914 0.039 0.000 2.525 235 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 235 V C -0.094 175.991 176.094 -0.015 0.000 1.034 235 V CA -0.706 61.601 62.300 0.011 0.000 0.863 235 V CB 1.911 33.752 31.823 0.031 0.000 0.999 235 V HN 0.684 nan 8.190 nan 0.000 0.423 236 T N 7.018 121.546 114.554 -0.043 0.000 2.749 236 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 236 T C -0.806 173.857 174.700 -0.062 0.000 0.970 236 T CA -0.201 61.877 62.100 -0.036 0.000 0.980 236 T CB 0.100 68.952 68.868 -0.027 0.000 0.924 236 T HN 0.441 nan 8.240 nan 0.000 0.456 237 L N 4.912 126.108 121.223 -0.044 0.000 2.346 237 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 237 L C 0.697 177.533 176.870 -0.056 0.000 1.006 237 L CA -1.192 53.616 54.840 -0.053 0.000 0.817 237 L CB 2.288 44.359 42.059 0.020 0.000 1.272 237 L HN 0.714 nan 8.230 nan 0.000 0.421 238 T N 0.686 115.184 114.554 -0.092 0.000 2.761 238 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 238 T C -0.112 174.484 174.700 -0.173 0.000 0.934 238 T CA -0.692 61.346 62.100 -0.103 0.000 1.091 238 T CB 0.605 69.412 68.868 -0.101 0.000 0.896 238 T HN 0.121 nan 8.240 nan 0.000 0.515 239 L N 2.413 123.529 121.223 -0.179 0.000 2.456 239 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 239 L C 1.167 177.710 176.870 -0.545 0.000 1.162 239 L CA -0.458 54.188 54.840 -0.324 0.000 0.808 239 L CB 0.372 42.319 42.059 -0.186 0.000 1.136 239 L HN 0.660 nan 8.230 nan 0.000 0.466 240 R N 1.564 121.586 120.500 -0.798 0.000 2.449 240 R HA -0.005 4.335 4.340 -0.000 0.000 0.296 240 R C -0.039 175.981 176.300 -0.468 0.000 1.047 240 R CA -0.283 55.427 56.100 -0.649 0.000 1.018 240 R CB 0.097 30.082 30.300 -0.525 0.000 0.962 240 R HN 0.507 nan 8.270 nan 0.000 0.428 241 N N 4.913 123.313 118.700 -0.500 0.000 2.605 241 N HA 0.021 4.761 4.740 -0.000 0.000 0.282 241 N C -1.528 173.766 175.510 -0.359 0.000 1.206 241 N CA 0.188 52.819 53.050 -0.698 0.000 1.074 241 N CB -0.189 38.033 38.487 -0.441 0.000 1.434 241 N HN 0.332 nan 8.380 nan 0.000 0.506 242 L N 0.978 122.032 121.223 -0.282 0.000 2.472 242 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 242 L C -0.437 176.395 176.870 -0.063 0.000 0.963 242 L CA -0.597 54.169 54.840 -0.123 0.000 0.829 242 L CB 1.523 43.537 42.059 -0.076 0.000 1.348 242 L HN 0.321 nan 8.230 nan 0.000 0.408 243 K N 1.548 121.932 120.400 -0.026 0.000 2.234 243 K HA 0.649 4.969 4.320 -0.000 0.000 0.282 243 K C 0.908 177.514 176.600 0.009 0.000 1.039 243 K CA -0.010 56.277 56.287 -0.000 0.000 0.928 243 K CB 0.483 32.987 32.500 0.006 0.000 1.039 243 K HN 1.713 nan 8.250 nan 0.000 0.470 244 G N -0.128 108.682 108.800 0.017 0.000 2.225 244 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 244 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 244 G C 1.050 175.973 174.900 0.038 0.000 0.988 244 G CA 0.406 45.525 45.100 0.032 0.000 0.625 244 G HN 1.196 nan 8.290 nan 0.000 0.527 245 c N 2.754 121.366 118.600 0.020 0.000 2.554 245 c HA 0.453 5.023 4.570 -0.000 0.000 0.434 245 c C 2.734 176.777 174.090 -0.078 0.000 1.316 245 c CA 0.146 56.481 56.329 0.010 0.000 1.671 245 c CB -2.614 39.918 42.510 0.036 0.000 2.172 245 c HN 0.856 nan 8.230 nan 0.000 0.601 246 C N -0.117 119.131 119.300 -0.085 0.000 2.467 246 C HA 0.118 4.577 4.460 -0.000 0.000 0.279 246 C C 1.393 176.118 174.990 -0.443 0.000 1.347 246 C CA -0.002 58.934 59.018 -0.137 0.000 1.748 246 C CB -1.118 26.608 27.740 -0.022 0.000 1.977 246 C HN 0.698 nan 8.230 nan 0.000 0.501 247 R N 1.946 122.262 120.500 -0.307 0.000 2.234 247 R HA 0.299 4.639 4.340 -0.000 0.000 0.324 247 R C -0.964 175.135 176.300 -0.336 0.000 1.054 247 R CA -0.051 55.939 56.100 -0.184 0.000 0.912 247 R CB 0.070 30.424 30.300 0.089 0.000 1.030 247 R HN 0.616 nan 8.270 nan 0.000 0.455 248 H N 3.798 122.920 119.070 0.087 0.000 2.658 248 H HA 0.200 4.756 4.556 0.000 0.000 0.337 248 H C -0.714 174.632 175.328 0.031 0.000 1.009 248 H CA -0.615 55.447 56.048 0.023 0.000 1.231 248 H CB 1.939 31.731 29.762 0.049 0.000 1.508 248 H HN 0.500 nan 8.280 nan 0.000 0.517 249 Q N 2.228 122.075 119.800 0.078 0.000 2.341 249 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 249 Q C -0.714 175.317 176.000 0.050 0.000 1.013 249 Q CA -0.731 55.124 55.803 0.087 0.000 0.798 249 Q CB 3.175 31.998 28.738 0.141 0.000 1.253 249 Q HN 0.350 nan 8.270 nan 0.000 0.457 250 V N 4.740 124.695 119.914 0.068 0.000 2.409 250 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 250 V C -0.934 175.186 176.094 0.043 0.000 1.020 250 V CA -0.239 62.093 62.300 0.052 0.000 0.848 250 V CB 1.622 33.484 31.823 0.066 0.000 0.990 250 V HN 0.817 nan 8.190 nan 0.000 0.430 251 Q N 6.511 126.328 119.800 0.030 0.000 2.377 251 Q HA 0.719 5.059 4.340 -0.000 0.000 0.271 251 Q C -1.599 174.402 176.000 0.003 0.000 1.077 251 Q CA -0.990 54.826 55.803 0.022 0.000 0.820 251 Q CB 2.792 31.543 28.738 0.021 0.000 1.347 251 Q HN 0.726 nan 8.270 nan 0.000 0.444 252 I N 2.142 122.709 120.570 -0.006 0.000 2.389 252 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 252 I C -0.648 175.480 176.117 0.018 0.000 0.999 252 I CA -0.699 60.577 61.300 -0.041 0.000 1.129 252 I CB 1.969 39.824 38.000 -0.241 0.000 1.288 252 I HN 0.693 nan 8.210 nan 0.000 0.444 253 Q N 8.825 128.606 119.800 -0.032 0.000 2.333 253 Q HA 0.544 4.884 4.340 -0.000 0.000 0.265 253 Q C -2.739 173.024 176.000 -0.395 0.000 0.989 253 Q CA -1.662 54.013 55.803 -0.212 0.000 0.842 253 Q CB 2.437 31.010 28.738 -0.274 0.000 1.262 253 Q HN 0.265 nan 8.270 nan 0.000 0.451 254 P HA 0.317 nan 4.420 nan 0.000 0.283 254 P C -1.238 175.223 177.300 -1.398 0.000 1.271 254 P CA -0.433 61.952 63.100 -1.192 0.000 0.841 254 P CB 0.626 31.366 31.700 -1.601 0.000 1.122 255 F N -0.022 119.134 119.950 -1.323 0.000 2.564 255 F HA 0.398 4.925 4.527 -0.000 0.000 0.329 255 F C -0.119 175.291 175.800 -0.651 0.000 1.458 255 F CA -0.583 56.915 58.000 -0.837 0.000 1.117 255 F CB -0.130 38.408 39.000 -0.771 0.000 1.383 255 F HN 0.088 nan 8.300 nan 0.000 0.571 256 F N 0.306 120.130 119.950 -0.209 0.000 2.506 256 F HA 0.083 4.610 4.527 -0.000 0.000 0.351 256 F C 1.927 177.696 175.800 -0.051 0.000 1.136 256 F CA -0.025 57.900 58.000 -0.125 0.000 1.298 256 F CB 0.790 39.722 39.000 -0.113 0.000 1.145 256 F HN 0.327 nan 8.300 nan 0.000 0.593 257 S N 0.600 116.404 115.700 0.175 0.000 2.359 257 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 257 S C 0.873 175.528 174.600 0.091 0.000 1.039 257 S CA 0.906 59.169 58.200 0.105 0.000 1.042 257 S CB -1.062 62.195 63.200 0.095 0.000 0.915 257 S HN 0.659 nan 8.310 nan 0.000 0.439 258 S N 1.054 116.818 115.700 0.106 0.000 2.510 258 S HA 0.381 4.851 4.470 -0.000 0.000 0.279 258 S C 1.047 175.694 174.600 0.078 0.000 1.284 258 S CA -0.397 57.850 58.200 0.079 0.000 1.059 258 S CB -0.086 63.160 63.200 0.078 0.000 0.901 258 S HN 1.840 nan 8.310 nan 0.000 0.491 259 c N 1.752 120.377 118.600 0.042 0.000 4.741 259 c HA -0.189 4.381 4.570 -0.000 0.000 0.252 259 c C 0.209 174.290 174.090 -0.016 0.000 1.314 259 c CA 0.137 56.475 56.329 0.015 0.000 1.567 259 c CB -3.113 39.412 42.510 0.025 0.000 1.662 259 c HN 1.520 nan 8.230 nan 0.000 0.684 260 L N 0.259 121.486 121.223 0.006 0.000 2.747 260 L HA 0.170 4.510 4.340 -0.000 0.000 0.286 260 L C 1.233 178.087 176.870 -0.027 0.000 1.216 260 L CA 2.067 56.905 54.840 -0.002 0.000 0.930 260 L CB -0.907 41.186 42.059 0.057 0.000 1.216 260 L HN 0.948 nan 8.230 nan 0.000 0.486 261 N N 0.384 118.998 118.700 -0.144 0.000 2.896 261 N HA -0.281 4.459 4.740 -0.000 0.000 0.198 261 N C 0.839 176.217 175.510 -0.220 0.000 1.061 261 N CA 1.215 54.169 53.050 -0.161 0.000 1.096 261 N CB -1.063 37.449 38.487 0.041 0.000 0.963 261 N HN 0.896 nan 8.380 nan 0.000 0.570 262 D N 1.211 121.512 120.400 -0.165 0.000 2.349 262 D HA 0.279 4.919 4.640 -0.000 0.000 0.214 262 D C 0.406 176.613 176.300 -0.155 0.000 1.063 262 D CA 0.171 54.092 54.000 -0.133 0.000 0.847 262 D CB -0.067 40.688 40.800 -0.076 0.000 0.933 262 D HN 0.413 nan 8.370 nan 0.000 0.513 263 c N 1.288 119.758 118.600 -0.217 0.000 2.745 263 c HA 0.096 4.666 4.570 -0.000 0.000 0.402 263 c C 0.719 174.722 174.090 -0.145 0.000 1.261 263 c CA -0.787 55.444 56.329 -0.163 0.000 1.908 263 c CB -0.808 41.547 42.510 -0.258 0.000 2.707 263 c HN 0.332 nan 8.230 nan 0.000 0.672 264 L N 1.948 123.131 121.223 -0.067 0.000 2.452 264 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 264 L C 0.140 176.960 176.870 -0.084 0.000 1.188 264 L CA 0.075 54.858 54.840 -0.095 0.000 0.821 264 L CB -0.083 41.911 42.059 -0.109 0.000 1.102 264 L HN 0.591 nan 8.230 nan 0.000 0.470 265 R N 0.718 121.140 120.500 -0.131 0.000 2.828 265 R HA 0.587 4.927 4.340 -0.000 0.000 0.264 265 R C -0.863 175.344 176.300 -0.154 0.000 1.022 265 R CA -0.711 55.357 56.100 -0.053 0.000 1.021 265 R CB 1.382 31.642 30.300 -0.066 0.000 1.163 265 R HN 0.681 nan 8.270 nan 0.000 0.494 266 H N 0.112 119.160 119.070 -0.038 0.000 2.646 266 H HA 0.335 4.891 4.556 -0.000 0.000 0.328 266 H C -0.505 174.795 175.328 -0.045 0.000 0.998 266 H CA -0.461 55.555 56.048 -0.053 0.000 1.225 266 H CB 1.869 31.575 29.762 -0.093 0.000 1.457 266 H HN 0.780 nan 8.280 nan 0.000 0.505 267 S N 2.424 118.153 115.700 0.049 0.000 2.438 267 S HA 0.638 5.108 4.470 -0.000 0.000 0.316 267 S C 0.254 174.884 174.600 0.051 0.000 1.084 267 S CA -0.737 57.489 58.200 0.045 0.000 1.107 267 S CB 0.695 63.916 63.200 0.035 0.000 0.981 267 S HN 0.700 nan 8.310 nan 0.000 0.466 268 A N 2.541 125.396 122.820 0.057 0.000 2.324 268 A HA 0.899 5.219 4.320 -0.000 0.000 0.330 268 A C 0.314 177.945 177.584 0.079 0.000 1.165 268 A CA -0.286 51.787 52.037 0.060 0.000 0.813 268 A CB 0.667 19.700 19.000 0.055 0.000 1.197 268 A HN 1.329 nan 8.150 nan 0.000 0.484 269 T N -0.410 114.195 114.554 0.085 0.000 2.861 269 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 269 T C -0.925 173.845 174.700 0.117 0.000 1.003 269 T CA -0.537 61.629 62.100 0.111 0.000 0.977 269 T CB 1.054 69.990 68.868 0.113 0.000 0.996 269 T HN 0.595 nan 8.240 nan 0.000 0.448 270 V N 3.579 123.586 119.914 0.153 0.000 2.483 270 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 270 V C 0.025 176.207 176.094 0.146 0.000 1.035 270 V CA -0.627 61.768 62.300 0.158 0.000 0.896 270 V CB 1.914 33.862 31.823 0.207 0.000 0.986 270 V HN 1.125 nan 8.190 nan 0.000 0.447 271 S N 2.338 118.112 115.700 0.124 0.000 2.526 271 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 271 S C -0.010 174.639 174.600 0.081 0.000 1.092 271 S CA -0.317 57.956 58.200 0.122 0.000 0.980 271 S CB 1.443 64.736 63.200 0.155 0.000 1.048 271 S HN 1.167 nan 8.310 nan 0.000 0.483 272 C N 0.000 119.324 119.300 0.040 0.000 2.653 272 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 272 C CA 0.000 59.017 59.018 -0.002 0.000 1.963 272 C CB 0.000 27.752 27.740 0.021 0.000 2.134 272 C HN 0.000 nan 8.230 nan 0.000 0.568