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 1wcb_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 V N 4.056 123.894 119.914 -0.126 0.000 2.540 2 V HA 0.098 4.218 4.120 0.000 0.000 0.297 2 V C 0.363 176.411 176.094 -0.077 0.000 1.024 2 V CA 0.702 62.868 62.300 -0.223 0.000 1.105 2 V CB 0.509 31.784 31.823 -0.914 0.000 0.938 2 V HN 0.519 nan 8.190 nan 0.000 0.482 3 K N 4.492 124.938 120.400 0.077 0.000 2.471 3 K HA 0.630 4.950 4.320 0.000 0.000 0.252 3 K C -1.901 174.762 176.600 0.105 0.000 0.938 3 K CA -0.815 55.511 56.287 0.065 0.000 0.796 3 K CB 1.488 34.008 32.500 0.033 0.000 1.161 3 K HN 0.433 nan 8.250 nan 0.000 0.425 4 L N 3.678 124.943 121.223 0.070 0.000 2.356 4 L HA 0.406 4.746 4.340 0.000 0.000 0.277 4 L C -1.082 175.810 176.870 0.037 0.000 0.996 4 L CA -0.232 54.640 54.840 0.054 0.000 0.822 4 L CB 1.527 43.619 42.059 0.055 0.000 1.256 4 L HN 0.648 nan 8.230 nan 0.000 0.413 5 Q N 2.187 121.987 119.800 -0.001 0.000 2.414 5 Q HA 0.536 4.877 4.340 0.000 0.000 0.256 5 Q C -1.284 174.712 176.000 -0.006 0.000 0.974 5 Q CA -0.413 55.391 55.803 0.001 0.000 0.723 5 Q CB 1.284 30.012 28.738 -0.017 0.000 1.281 5 Q HN 0.531 nan 8.270 nan 0.000 0.470 6 E N 1.213 121.433 120.200 0.034 0.000 2.318 6 E HA 0.764 5.114 4.350 0.000 0.000 0.265 6 E C -0.506 176.121 176.600 0.045 0.000 1.069 6 E CA -0.122 56.325 56.400 0.079 0.000 0.893 6 E CB 1.426 31.224 29.700 0.164 0.000 1.076 6 E HN 0.730 nan 8.360 nan 0.000 0.414 7 S N -0.825 114.904 115.700 0.048 0.000 2.703 7 S HA 0.688 5.159 4.470 0.000 0.000 0.273 7 S C 0.662 175.254 174.600 -0.013 0.000 1.178 7 S CA -0.436 57.766 58.200 0.004 0.000 0.838 7 S CB 1.127 64.320 63.200 -0.012 0.000 1.178 7 S HN 1.035 nan 8.310 nan 0.000 0.494 8 G N -0.316 108.462 108.800 -0.037 0.000 2.258 8 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 8 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 8 G C 0.813 175.656 174.900 -0.094 0.000 1.006 8 G CA 0.257 45.321 45.100 -0.060 0.000 0.620 8 G HN 1.769 nan 8.290 nan 0.000 0.511 9 G N 0.186 108.929 108.800 -0.096 0.000 2.554 9 G HA2 0.651 4.611 3.960 0.000 0.000 0.238 9 G HA3 0.651 4.611 3.960 0.000 0.000 0.238 9 G C 0.661 175.505 174.900 -0.092 0.000 1.259 9 G CA 1.301 46.333 45.100 -0.113 0.000 0.843 9 G HN 1.748 nan 8.290 nan 0.000 0.582 10 G N -0.210 108.535 108.800 -0.092 0.000 2.356 10 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 10 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 10 G C -1.558 173.309 174.900 -0.055 0.000 1.246 10 G CA -0.493 44.562 45.100 -0.075 0.000 0.889 10 G HN 1.164 nan 8.290 nan 0.000 0.486 11 L N 0.571 121.778 121.223 -0.026 0.000 2.312 11 L HA 0.852 5.192 4.340 0.000 0.000 0.281 11 L C -0.250 176.641 176.870 0.036 0.000 1.070 11 L CA -0.715 54.140 54.840 0.025 0.000 0.805 11 L CB 1.411 43.520 42.059 0.083 0.000 1.174 11 L HN 0.923 nan 8.230 nan 0.000 0.434 12 V N 5.352 125.294 119.914 0.047 0.000 2.808 12 V HA 0.445 4.566 4.120 0.000 0.000 0.308 12 V C -0.607 175.505 176.094 0.030 0.000 1.099 12 V CA -0.532 61.797 62.300 0.048 0.000 0.920 12 V CB 2.227 34.061 31.823 0.017 0.000 1.014 12 V HN 0.935 nan 8.190 nan 0.000 0.425 13 Q N 5.971 125.759 119.800 -0.020 0.000 2.340 13 Q HA 0.354 4.695 4.340 0.000 0.000 0.249 13 Q C -2.439 173.401 176.000 -0.268 0.000 0.957 13 Q CA -1.506 54.176 55.803 -0.201 0.000 0.882 13 Q CB 0.883 29.355 28.738 -0.443 0.000 1.235 13 Q HN 0.531 nan 8.270 nan 0.000 0.439 14 P HA -0.043 nan 4.420 nan 0.000 0.264 14 P C 0.388 177.601 177.300 -0.144 0.000 1.193 14 P CA 1.046 64.081 63.100 -0.108 0.000 0.763 14 P CB 0.504 32.165 31.700 -0.066 0.000 0.810 15 G N 1.251 110.036 108.800 -0.026 0.000 2.234 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 15 G C 0.334 175.341 174.900 0.177 0.000 0.997 15 G CA -0.192 44.938 45.100 0.050 0.000 0.623 15 G HN 0.622 nan 8.290 nan 0.000 0.514 16 H N 0.196 119.271 119.070 0.008 0.000 2.423 16 H HA 0.689 5.246 4.556 0.000 0.000 0.309 16 H C 0.126 175.442 175.328 -0.021 0.000 1.584 16 H CA -0.016 56.028 56.048 -0.007 0.000 1.504 16 H CB 1.048 30.804 29.762 -0.010 0.000 1.740 16 H HN 0.258 nan 8.280 nan 0.000 0.744 17 S N 0.184 115.940 115.700 0.092 0.000 2.599 17 S HA 0.494 4.964 4.470 0.000 0.000 0.294 17 S C -1.576 172.987 174.600 -0.062 0.000 1.094 17 S CA -0.622 57.568 58.200 -0.018 0.000 0.931 17 S CB 2.147 65.316 63.200 -0.052 0.000 1.093 17 S HN 0.314 nan 8.310 nan 0.000 0.488 18 L N 1.846 122.984 121.223 -0.143 0.000 2.526 18 L HA 0.561 4.901 4.340 0.000 0.000 0.263 18 L C -0.987 175.741 176.870 -0.238 0.000 0.943 18 L CA -0.279 54.458 54.840 -0.173 0.000 0.859 18 L CB 1.824 43.766 42.059 -0.195 0.000 1.313 18 L HN 0.692 nan 8.230 nan 0.000 0.406 19 R N 4.815 125.208 120.500 -0.178 0.000 2.295 19 R HA 0.716 5.056 4.340 0.000 0.000 0.324 19 R C -1.466 174.752 176.300 -0.136 0.000 0.968 19 R CA -0.580 55.422 56.100 -0.163 0.000 0.837 19 R CB 0.907 31.155 30.300 -0.086 0.000 1.133 19 R HN 0.733 nan 8.270 nan 0.000 0.450 20 L N 1.882 122.980 121.223 -0.207 0.000 2.352 20 L HA 0.541 4.881 4.340 0.000 0.000 0.269 20 L C -0.055 176.838 176.870 0.038 0.000 1.034 20 L CA -0.699 54.046 54.840 -0.158 0.000 0.806 20 L CB 2.114 43.950 42.059 -0.372 0.000 1.244 20 L HN 0.642 nan 8.230 nan 0.000 0.447 21 S N -0.333 115.424 115.700 0.096 0.000 2.627 21 S HA 0.506 4.976 4.470 0.000 0.000 0.283 21 S C -1.456 173.196 174.600 0.088 0.000 1.127 21 S CA -0.552 57.652 58.200 0.006 0.000 0.863 21 S CB 2.202 65.313 63.200 -0.148 0.000 1.121 21 S HN 0.702 nan 8.310 nan 0.000 0.479 22 c N 2.685 121.227 118.600 -0.096 0.000 2.789 22 c HA 0.760 5.330 4.570 0.000 0.000 0.324 22 c C 0.106 174.062 174.090 -0.225 0.000 1.042 22 c CA -0.518 55.738 56.329 -0.122 0.000 1.396 22 c CB -1.304 41.063 42.510 -0.239 0.000 1.870 22 c HN 0.986 nan 8.230 nan 0.000 0.470 23 A N 4.931 127.638 122.820 -0.188 0.000 2.454 23 A HA 0.625 4.945 4.320 0.000 0.000 0.260 23 A C 0.663 178.128 177.584 -0.199 0.000 1.106 23 A CA 0.616 52.519 52.037 -0.224 0.000 0.780 23 A CB 0.237 19.143 19.000 -0.156 0.000 1.044 23 A HN 1.342 nan 8.150 nan 0.000 0.498 24 T N -0.146 114.221 114.554 -0.310 0.000 2.932 24 T HA 0.851 5.202 4.350 0.000 0.000 0.289 24 T C -0.229 174.289 174.700 -0.304 0.000 1.039 24 T CA 0.035 61.992 62.100 -0.239 0.000 1.024 24 T CB 1.506 70.204 68.868 -0.283 0.000 1.090 24 T HN 1.969 nan 8.240 nan 0.000 0.496 25 S N -0.897 114.673 115.700 -0.218 0.000 2.597 25 S HA 0.634 5.104 4.470 0.000 0.000 0.274 25 S C 0.514 175.093 174.600 -0.036 0.000 1.132 25 S CA -0.093 57.986 58.200 -0.203 0.000 0.835 25 S CB 0.799 63.930 63.200 -0.115 0.000 1.092 25 S HN 2.494 nan 8.310 nan 0.000 0.457 26 G N 0.213 108.996 108.800 -0.027 0.000 2.175 26 G HA2 0.058 4.018 3.960 0.000 0.000 0.244 26 G HA3 0.058 4.018 3.960 0.000 0.000 0.244 26 G C -0.187 174.848 174.900 0.226 0.000 0.982 26 G CA 0.634 45.789 45.100 0.092 0.000 0.641 26 G HN 2.145 nan 8.290 nan 0.000 0.527 27 F N -2.401 117.514 119.950 -0.059 0.000 2.770 27 F HA 0.673 5.200 4.527 0.000 0.000 0.313 27 F C -0.271 175.587 175.800 0.096 0.000 1.154 27 F CA -1.013 56.978 58.000 -0.015 0.000 0.923 27 F CB 0.374 39.281 39.000 -0.155 0.000 1.301 27 F HN 0.028 nan 8.300 nan 0.000 0.449 28 T N 3.591 118.305 114.554 0.267 0.000 2.775 28 T HA 0.090 4.440 4.350 0.000 0.000 0.287 28 T C 0.797 175.682 174.700 0.309 0.000 0.909 28 T CA 0.082 62.309 62.100 0.211 0.000 1.081 28 T CB -0.356 68.662 68.868 0.249 0.000 0.891 28 T HN 0.569 nan 8.240 nan 0.000 0.544 29 F N 4.052 123.923 119.950 -0.133 0.000 2.043 29 F HA -0.258 4.270 4.527 0.000 0.000 0.297 29 F C 2.764 178.697 175.800 0.221 0.000 1.118 29 F CA 2.470 60.433 58.000 -0.062 0.000 1.202 29 F CB -0.998 37.892 39.000 -0.184 0.000 0.965 29 F HN 0.638 nan 8.300 nan 0.000 0.482 30 T N -2.439 112.222 114.554 0.179 0.000 2.778 30 T HA -0.239 4.111 4.350 0.000 0.000 0.269 30 T C 1.643 176.401 174.700 0.096 0.000 1.050 30 T CA 1.666 63.855 62.100 0.148 0.000 1.137 30 T CB -0.753 68.242 68.868 0.212 0.000 0.860 30 T HN 0.285 nan 8.240 nan 0.000 0.468 31 D N 0.397 120.870 120.400 0.123 0.000 2.350 31 D HA 0.060 4.700 4.640 0.000 0.000 0.216 31 D C -0.183 176.019 176.300 -0.163 0.000 0.968 31 D CA 0.733 54.712 54.000 -0.034 0.000 0.894 31 D CB -0.075 40.685 40.800 -0.067 0.000 0.909 31 D HN 0.530 nan 8.370 nan 0.000 0.520 32 Y N -0.969 119.394 120.300 0.104 0.000 2.487 32 Y HA 0.293 4.843 4.550 0.000 0.000 0.337 32 Y C 0.246 176.226 175.900 0.133 0.000 1.076 32 Y CA -1.170 57.015 58.100 0.142 0.000 1.115 32 Y CB 0.700 39.250 38.460 0.150 0.000 1.235 32 Y HN -0.226 nan 8.280 nan 0.000 0.468 33 Y N 1.513 121.886 120.300 0.121 0.000 2.298 33 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 33 Y C 0.023 175.933 175.900 0.017 0.000 1.293 33 Y CA -1.043 57.090 58.100 0.055 0.000 1.388 33 Y CB 0.688 39.195 38.460 0.077 0.000 1.309 33 Y HN 0.302 nan 8.280 nan 0.000 0.544 34 M N 0.931 120.599 119.600 0.114 0.000 2.446 34 M HA 0.352 4.832 4.480 0.000 0.000 0.294 34 M C -0.886 175.378 176.300 -0.060 0.000 1.158 34 M CA -0.758 54.512 55.300 -0.049 0.000 0.899 34 M CB 2.091 34.620 32.600 -0.119 0.000 1.687 34 M HN 0.469 nan 8.290 nan 0.000 0.455 35 S N 0.875 116.455 115.700 -0.200 0.000 2.566 35 S HA 0.735 5.205 4.470 0.000 0.000 0.298 35 S C -1.746 172.687 174.600 -0.278 0.000 1.083 35 S CA -0.555 57.591 58.200 -0.090 0.000 0.978 35 S CB 1.548 64.844 63.200 0.161 0.000 1.073 35 S HN 0.608 nan 8.310 nan 0.000 0.491 36 W N 1.491 122.699 121.300 -0.154 0.000 2.587 36 W HA 0.678 5.338 4.660 0.000 0.000 0.324 36 W C -1.005 175.446 176.519 -0.114 0.000 1.040 36 W CA -0.500 56.793 57.345 -0.086 0.000 1.222 36 W CB 1.437 30.892 29.460 -0.008 0.000 1.381 36 W HN 0.301 nan 8.180 nan 0.000 0.483 37 V N 4.159 124.244 119.914 0.284 0.000 2.841 37 V HA 0.617 4.737 4.120 0.000 0.000 0.310 37 V C -0.275 175.987 176.094 0.279 0.000 1.090 37 V CA -1.287 61.170 62.300 0.261 0.000 0.930 37 V CB 1.950 33.946 31.823 0.289 0.000 1.014 37 V HN 0.613 nan 8.190 nan 0.000 0.425 38 R N 2.746 123.310 120.500 0.107 0.000 2.888 38 R HA 0.839 5.180 4.340 0.000 0.000 0.266 38 R C -1.141 175.213 176.300 0.090 0.000 1.020 38 R CA -0.951 55.078 56.100 -0.118 0.000 0.963 38 R CB 2.346 32.142 30.300 -0.840 0.000 1.197 38 R HN 0.642 nan 8.270 nan 0.000 0.481 39 Q N 1.876 121.731 119.800 0.093 0.000 2.650 39 Q HA 0.322 4.662 4.340 0.000 0.000 0.239 39 Q C -2.538 173.528 176.000 0.110 0.000 0.893 39 Q CA -2.012 53.881 55.803 0.150 0.000 0.755 39 Q CB 2.180 31.074 28.738 0.260 0.000 1.349 39 Q HN 0.487 nan 8.270 nan 0.000 0.461 40 P HA 0.082 nan 4.420 nan 0.000 0.269 40 P C -2.517 174.844 177.300 0.102 0.000 1.209 40 P CA -0.867 62.291 63.100 0.097 0.000 0.776 40 P CB -0.036 31.721 31.700 0.094 0.000 0.876 41 P HA -0.144 nan 4.420 nan 0.000 0.261 41 P C 1.031 178.386 177.300 0.093 0.000 1.165 41 P CA 1.387 64.548 63.100 0.101 0.000 0.759 41 P CB -0.363 31.402 31.700 0.109 0.000 0.772 42 G N 2.305 111.156 108.800 0.085 0.000 2.175 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 42 G C 0.170 175.110 174.900 0.067 0.000 0.979 42 G CA 0.763 45.907 45.100 0.073 0.000 0.663 42 G HN 0.692 nan 8.290 nan 0.000 0.533 43 K N -0.558 119.886 120.400 0.073 0.000 2.208 43 K HA 0.870 5.190 4.320 0.000 0.000 0.240 43 K C 0.463 177.105 176.600 0.069 0.000 1.088 43 K CA -0.501 55.826 56.287 0.067 0.000 0.902 43 K CB 0.844 33.385 32.500 0.068 0.000 1.355 43 K HN 0.638 nan 8.250 nan 0.000 0.526 44 A N 0.835 123.695 122.820 0.068 0.000 2.313 44 A HA 0.385 4.705 4.320 0.000 0.000 0.261 44 A C 0.056 177.700 177.584 0.099 0.000 1.090 44 A CA -0.565 51.515 52.037 0.072 0.000 0.807 44 A CB -0.156 18.883 19.000 0.065 0.000 1.055 44 A HN 0.532 nan 8.150 nan 0.000 0.492 45 L N 0.397 121.688 121.223 0.113 0.000 2.452 45 L HA 0.366 4.706 4.340 0.000 0.000 0.267 45 L C 0.637 177.619 176.870 0.187 0.000 1.188 45 L CA 0.235 55.179 54.840 0.174 0.000 0.821 45 L CB 0.486 42.668 42.059 0.205 0.000 1.102 45 L HN 0.802 nan 8.230 nan 0.000 0.470 46 E N 1.262 121.594 120.200 0.219 0.000 2.263 46 E HA 0.148 4.499 4.350 0.000 0.000 0.268 46 E C -1.817 174.960 176.600 0.294 0.000 0.884 46 E CA -0.732 55.799 56.400 0.219 0.000 0.766 46 E CB 1.480 31.265 29.700 0.141 0.000 1.196 46 E HN 0.469 nan 8.360 nan 0.000 0.416 47 W N 6.551 127.945 121.300 0.157 0.000 2.311 47 W HA 0.256 4.917 4.660 0.000 0.000 0.310 47 W C -0.342 176.290 176.519 0.188 0.000 1.274 47 W CA -0.161 57.298 57.345 0.190 0.000 1.215 47 W CB 0.585 30.143 29.460 0.163 0.000 1.227 47 W HN 0.642 nan 8.180 nan 0.000 0.523 48 L N 5.547 126.505 121.223 -0.442 0.000 2.470 48 L HA 0.500 4.840 4.340 0.000 0.000 0.219 48 L C 1.239 177.617 176.870 -0.820 0.000 1.071 48 L CA 0.604 55.231 54.840 -0.355 0.000 0.850 48 L CB -0.442 41.613 42.059 -0.007 0.000 1.040 48 L HN 0.675 nan 8.230 nan 0.000 0.475 49 G N 0.171 107.919 108.800 -1.754 0.000 2.327 49 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 49 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 49 G C -2.101 172.436 174.900 -0.604 0.000 1.290 49 G CA -0.213 43.980 45.100 -1.510 0.000 0.857 49 G HN -0.002 nan 8.290 nan 0.000 0.520 50 L N -1.901 119.270 121.223 -0.087 0.000 2.720 50 L HA 0.954 5.294 4.340 0.000 0.000 0.261 50 L C -1.666 175.220 176.870 0.027 0.000 1.046 50 L CA -1.077 53.851 54.840 0.146 0.000 0.886 50 L CB 1.768 44.120 42.059 0.488 0.000 1.493 50 L HN 1.003 nan 8.230 nan 0.000 0.407 51 I N -0.113 120.477 120.570 0.033 0.000 3.322 51 I HA 0.654 4.825 4.170 0.000 0.000 0.313 51 I C 1.433 177.457 176.117 -0.156 0.000 1.129 51 I CA 0.243 61.522 61.300 -0.035 0.000 0.963 51 I CB 2.223 40.239 38.000 0.027 0.000 1.273 51 I HN 1.064 nan 8.210 nan 0.000 0.473 52 A N 2.484 125.118 122.820 -0.310 0.000 4.126 52 A HA -0.327 3.993 4.320 0.000 0.000 0.235 52 A C 1.116 178.592 177.584 -0.180 0.000 0.488 52 A CA 2.567 54.488 52.037 -0.193 0.000 1.094 52 A CB -1.894 17.021 19.000 -0.141 0.000 1.251 52 A HN 0.822 nan 8.150 nan 0.000 0.607 53 N N -0.307 118.261 118.700 -0.220 0.000 2.276 53 N HA 0.320 5.061 4.740 0.000 0.000 0.212 53 N C 1.123 176.511 175.510 -0.203 0.000 1.127 53 N CA 1.137 54.080 53.050 -0.179 0.000 0.834 53 N CB 0.189 38.565 38.487 -0.186 0.000 1.014 53 N HN 1.445 nan 8.380 nan 0.000 0.491 54 G N 1.337 109.976 108.800 -0.267 0.000 2.225 54 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 54 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 54 G C -0.143 174.692 174.900 -0.108 0.000 1.024 54 G CA 0.190 45.172 45.100 -0.196 0.000 0.784 54 G HN 0.404 nan 8.290 nan 0.000 0.507 55 Y N -1.174 119.070 120.300 -0.093 0.000 3.225 55 Y HA -0.273 4.277 4.550 0.000 0.000 0.211 55 Y C 1.785 177.635 175.900 -0.083 0.000 1.223 55 Y CA 1.347 59.388 58.100 -0.099 0.000 1.284 55 Y CB -2.702 35.732 38.460 -0.043 0.000 1.367 55 Y HN 0.999 nan 8.280 nan 0.000 0.566 56 T N -1.874 112.674 114.554 -0.009 0.000 2.788 56 T HA 0.656 5.006 4.350 0.000 0.000 0.287 56 T C 0.163 174.854 174.700 -0.016 0.000 1.007 56 T CA -0.818 61.284 62.100 0.003 0.000 1.005 56 T CB 2.126 70.985 68.868 -0.015 0.000 1.012 56 T HN 0.300 nan 8.240 nan 0.000 0.530 57 K N 0.258 120.662 120.400 0.006 0.000 2.385 57 K HA 0.678 4.998 4.320 0.000 0.000 0.248 57 K C -0.983 175.572 176.600 -0.076 0.000 0.955 57 K CA -0.828 55.416 56.287 -0.072 0.000 0.816 57 K CB 2.125 34.579 32.500 -0.076 0.000 1.250 57 K HN 0.609 nan 8.250 nan 0.000 0.434 58 E N 0.882 120.972 120.200 -0.183 0.000 2.293 58 E HA 0.451 4.801 4.350 0.000 0.000 0.270 58 E C -1.818 174.640 176.600 -0.238 0.000 0.879 58 E CA -0.587 55.808 56.400 -0.008 0.000 0.756 58 E CB 1.139 30.986 29.700 0.246 0.000 1.208 58 E HN 0.388 nan 8.360 nan 0.000 0.428 59 Y N 0.330 120.751 120.300 0.202 0.000 2.545 59 Y HA 0.447 4.997 4.550 0.000 0.000 0.348 59 Y C 0.167 176.165 175.900 0.163 0.000 1.002 59 Y CA -0.869 57.284 58.100 0.088 0.000 1.039 59 Y CB 2.278 40.769 38.460 0.053 0.000 1.271 59 Y HN 0.431 nan 8.280 nan 0.000 0.467 60 S N 0.597 116.449 115.700 0.254 0.000 2.592 60 S HA 0.469 4.939 4.470 0.000 0.000 0.271 60 S C 1.088 175.784 174.600 0.160 0.000 1.326 60 S CA 0.153 58.510 58.200 0.260 0.000 1.024 60 S CB 0.907 64.213 63.200 0.176 0.000 0.921 60 S HN 0.866 nan 8.310 nan 0.000 0.527 61 A N 2.645 125.545 122.820 0.132 0.000 2.066 61 A HA 0.027 4.347 4.320 0.000 0.000 0.218 61 A C 2.187 179.772 177.584 0.001 0.000 1.157 61 A CA 1.468 53.544 52.037 0.065 0.000 0.670 61 A CB -0.974 18.066 19.000 0.067 0.000 0.804 61 A HN 1.134 nan 8.150 nan 0.000 0.453 62 S N -0.551 115.145 115.700 -0.006 0.000 2.515 62 S HA 0.016 4.486 4.470 0.000 0.000 0.231 62 S C 1.144 175.622 174.600 -0.202 0.000 0.987 62 S CA 1.186 59.346 58.200 -0.067 0.000 0.936 62 S CB -0.354 62.828 63.200 -0.031 0.000 0.766 62 S HN 1.198 nan 8.310 nan 0.000 0.528 63 V N -3.503 116.259 119.914 -0.254 0.000 3.392 63 V HA 0.446 4.567 4.120 0.000 0.000 0.294 63 V C 0.173 176.040 176.094 -0.379 0.000 1.561 63 V CA -0.597 61.378 62.300 -0.541 0.000 1.056 63 V CB -0.630 30.604 31.823 -0.982 0.000 0.882 63 V HN 0.263 nan 8.190 nan 0.000 0.440 64 K N 1.613 121.887 120.400 -0.210 0.000 2.451 64 K HA 0.424 4.744 4.320 0.000 0.000 0.280 64 K C 1.306 177.782 176.600 -0.206 0.000 1.020 64 K CA 1.386 57.532 56.287 -0.236 0.000 1.008 64 K CB 0.307 32.769 32.500 -0.063 0.000 0.917 64 K HN 0.959 nan 8.250 nan 0.000 0.478 65 G N 3.802 112.457 108.800 -0.241 0.000 2.213 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 65 G C 0.931 175.769 174.900 -0.103 0.000 0.991 65 G CA 0.329 45.345 45.100 -0.140 0.000 0.629 65 G HN 0.703 nan 8.290 nan 0.000 0.517 66 R N -1.424 119.007 120.500 -0.115 0.000 2.276 66 R HA 0.379 4.719 4.340 0.000 0.000 0.195 66 R C -0.058 176.415 176.300 0.289 0.000 0.908 66 R CA 0.182 56.302 56.100 0.033 0.000 1.083 66 R CB 0.420 30.701 30.300 -0.032 0.000 1.182 66 R HN 0.224 nan 8.270 nan 0.000 0.608 67 F N 0.850 120.683 119.950 -0.195 0.000 2.443 67 F HA 0.406 4.933 4.527 0.000 0.000 0.335 67 F C 0.104 175.769 175.800 -0.225 0.000 1.104 67 F CA -1.018 56.882 58.000 -0.166 0.000 1.013 67 F CB 1.984 40.932 39.000 -0.088 0.000 1.136 67 F HN -0.305 nan 8.300 nan 0.000 0.470 68 T N 4.858 119.467 114.554 0.092 0.000 2.812 68 T HA 0.617 4.967 4.350 0.000 0.000 0.282 68 T C 0.037 174.881 174.700 0.239 0.000 0.990 68 T CA -0.399 61.798 62.100 0.163 0.000 0.960 68 T CB 1.108 70.019 68.868 0.072 0.000 0.948 68 T HN 0.247 nan 8.240 nan 0.000 0.438 69 I N 2.847 123.669 120.570 0.421 0.000 2.566 69 I HA 0.680 4.850 4.170 0.000 0.000 0.303 69 I C 0.566 176.839 176.117 0.260 0.000 0.983 69 I CA -0.347 61.141 61.300 0.314 0.000 1.235 69 I CB 1.626 39.801 38.000 0.293 0.000 1.386 69 I HN 0.779 nan 8.210 nan 0.000 0.494 70 S N 4.343 120.217 115.700 0.289 0.000 2.636 70 S HA 0.763 5.233 4.470 0.000 0.000 0.266 70 S C -1.138 173.648 174.600 0.311 0.000 1.147 70 S CA -1.139 57.194 58.200 0.221 0.000 0.815 70 S CB 2.307 65.590 63.200 0.138 0.000 1.119 70 S HN 0.816 nan 8.310 nan 0.000 0.470 71 R N -0.211 120.425 120.500 0.226 0.000 2.710 71 R HA 0.739 5.079 4.340 0.000 0.000 0.270 71 R C -2.245 174.185 176.300 0.217 0.000 1.021 71 R CA -0.795 55.487 56.100 0.303 0.000 0.889 71 R CB 1.082 31.527 30.300 0.242 0.000 1.243 71 R HN 0.540 nan 8.270 nan 0.000 0.464 72 D N 0.664 121.223 120.400 0.264 0.000 2.464 72 D HA 0.229 4.869 4.640 0.000 0.000 0.243 72 D C -0.446 175.907 176.300 0.087 0.000 1.104 72 D CA -0.607 53.480 54.000 0.145 0.000 0.883 72 D CB 0.852 41.777 40.800 0.207 0.000 1.050 72 D HN 0.551 nan 8.370 nan 0.000 0.524 73 N N 1.460 120.205 118.700 0.075 0.000 2.571 73 N HA -0.049 4.692 4.740 0.000 0.000 0.189 73 N C 0.850 176.408 175.510 0.079 0.000 1.154 73 N CA 0.236 53.371 53.050 0.142 0.000 0.907 73 N CB 0.508 39.036 38.487 0.067 0.000 0.977 73 N HN 0.270 nan 8.380 nan 0.000 0.449 74 S N 0.295 116.010 115.700 0.024 0.000 2.456 74 S HA 0.088 4.558 4.470 0.000 0.000 0.224 74 S C 1.590 176.167 174.600 -0.039 0.000 1.035 74 S CA 0.340 58.542 58.200 0.003 0.000 0.940 74 S CB 0.351 63.552 63.200 0.002 0.000 0.799 74 S HN 0.322 nan 8.310 nan 0.000 0.508 75 Q N 0.369 120.124 119.800 -0.074 0.000 2.217 75 Q HA 0.297 4.637 4.340 0.000 0.000 0.217 75 Q C -0.426 175.404 176.000 -0.284 0.000 0.844 75 Q CA -0.058 55.666 55.803 -0.132 0.000 0.957 75 Q CB 0.641 29.326 28.738 -0.088 0.000 1.127 75 Q HN 0.334 nan 8.270 nan 0.000 0.503 76 S N 0.728 116.182 115.700 -0.410 0.000 3.748 76 S HA -0.120 4.350 4.470 0.000 0.000 0.329 76 S C -0.125 173.698 174.600 -1.294 0.000 1.104 76 S CA 0.358 57.923 58.200 -1.059 0.000 0.954 76 S CB -1.122 61.599 63.200 -0.798 0.000 0.910 76 S HN 0.350 nan 8.310 nan 0.000 0.494 77 I N 1.288 121.410 120.570 -0.748 0.000 2.359 77 I HA 0.517 4.687 4.170 0.000 0.000 0.294 77 I C 0.189 176.056 176.117 -0.418 0.000 0.987 77 I CA -0.659 60.282 61.300 -0.599 0.000 1.225 77 I CB 1.403 39.093 38.000 -0.517 0.000 1.366 77 I HN 0.273 nan 8.210 nan 0.000 0.466 78 L N 7.719 128.759 121.223 -0.304 0.000 2.307 78 L HA 0.502 4.842 4.340 0.000 0.000 0.282 78 L C -1.402 175.468 176.870 0.001 0.000 1.051 78 L CA 0.019 54.878 54.840 0.032 0.000 0.804 78 L CB 1.012 43.075 42.059 0.007 0.000 1.197 78 L HN 0.301 nan 8.230 nan 0.000 0.431 79 Y N 4.660 125.207 120.300 0.413 0.000 2.524 79 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 79 Y C -0.840 175.222 175.900 0.270 0.000 1.012 79 Y CA -0.804 57.500 58.100 0.340 0.000 1.068 79 Y CB 2.023 40.559 38.460 0.128 0.000 1.249 79 Y HN 0.522 nan 8.280 nan 0.000 0.468 80 L N 3.113 124.343 121.223 0.013 0.000 2.415 80 L HA 0.469 4.810 4.340 0.000 0.000 0.268 80 L C -0.997 175.654 176.870 -0.365 0.000 0.984 80 L CA -0.643 53.929 54.840 -0.447 0.000 0.853 80 L CB 1.220 42.431 42.059 -1.412 0.000 1.215 80 L HN 0.648 nan 8.230 nan 0.000 0.419 81 Q N 4.390 124.060 119.800 -0.215 0.000 2.259 81 Q HA 0.819 5.159 4.340 0.000 0.000 0.249 81 Q C -1.768 174.017 176.000 -0.358 0.000 0.914 81 Q CA 0.180 55.851 55.803 -0.219 0.000 0.904 81 Q CB 1.090 29.768 28.738 -0.100 0.000 1.213 81 Q HN 0.696 nan 8.270 nan 0.000 0.428 82 L N 3.298 124.588 121.223 0.112 0.000 2.735 82 L HA 0.499 4.839 4.340 0.000 0.000 0.258 82 L C -0.739 176.182 176.870 0.085 0.000 0.920 82 L CA -0.658 54.257 54.840 0.125 0.000 0.958 82 L CB 2.078 44.187 42.059 0.083 0.000 1.499 82 L HN 0.647 nan 8.230 nan 0.000 0.441 83 R N 0.715 121.274 120.500 0.099 0.000 2.875 83 R HA 0.719 5.059 4.340 0.000 0.000 0.251 83 R C 0.920 177.269 176.300 0.082 0.000 1.123 83 R CA -0.221 55.920 56.100 0.069 0.000 1.064 83 R CB 1.233 31.565 30.300 0.053 0.000 1.205 83 R HN 0.731 nan 8.270 nan 0.000 0.503 84 A N 1.167 124.027 122.820 0.067 0.000 1.948 84 A HA -0.259 4.061 4.320 0.000 0.000 0.220 84 A C 1.881 179.523 177.584 0.096 0.000 1.177 84 A CA 2.171 54.256 52.037 0.079 0.000 0.636 84 A CB -0.752 18.286 19.000 0.063 0.000 0.815 84 A HN 0.901 nan 8.150 nan 0.000 0.449 85 E N -0.144 120.108 120.200 0.087 0.000 2.333 85 E HA -0.176 4.174 4.350 0.000 0.000 0.198 85 E C 0.601 177.283 176.600 0.136 0.000 1.007 85 E CA 1.239 57.695 56.400 0.094 0.000 0.845 85 E CB -0.323 29.417 29.700 0.067 0.000 0.766 85 E HN 0.500 nan 8.360 nan 0.000 0.507 86 D N 0.847 121.349 120.400 0.171 0.000 2.363 86 D HA 0.006 4.646 4.640 0.000 0.000 0.226 86 D C -0.146 176.336 176.300 0.303 0.000 1.020 86 D CA 0.381 54.548 54.000 0.278 0.000 0.892 86 D CB 0.118 41.102 40.800 0.307 0.000 0.900 86 D HN 0.051 nan 8.370 nan 0.000 0.531 87 S N 0.587 116.415 115.700 0.213 0.000 2.455 87 S HA 0.507 4.977 4.470 0.000 0.000 0.278 87 S C 0.287 175.020 174.600 0.222 0.000 1.216 87 S CA -0.379 57.943 58.200 0.204 0.000 1.055 87 S CB 1.120 64.412 63.200 0.154 0.000 0.939 87 S HN 0.340 nan 8.310 nan 0.000 0.494 88 A N 3.307 126.309 122.820 0.303 0.000 2.410 88 A HA 0.676 4.996 4.320 0.000 0.000 0.300 88 A C -0.739 177.002 177.584 0.262 0.000 1.077 88 A CA -0.908 51.257 52.037 0.213 0.000 0.610 88 A CB 0.507 19.544 19.000 0.061 0.000 1.371 88 A HN 0.450 nan 8.150 nan 0.000 0.510 89 T N 1.340 115.962 114.554 0.113 0.000 2.767 89 T HA 0.585 4.935 4.350 0.000 0.000 0.288 89 T C -1.334 173.328 174.700 -0.064 0.000 0.963 89 T CA 0.493 62.619 62.100 0.043 0.000 1.019 89 T CB -0.119 68.720 68.868 -0.048 0.000 0.923 89 T HN 0.318 nan 8.240 nan 0.000 0.468 90 Y N 2.344 122.563 120.300 -0.134 0.000 2.342 90 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 90 Y C -0.370 175.524 175.900 -0.011 0.000 1.067 90 Y CA -1.201 56.923 58.100 0.039 0.000 1.128 90 Y CB 0.896 39.400 38.460 0.073 0.000 1.200 90 Y HN 0.564 nan 8.280 nan 0.000 0.464 91 Y N 1.425 121.980 120.300 0.425 0.000 2.391 91 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 91 Y C -0.181 175.740 175.900 0.035 0.000 0.965 91 Y CA -1.413 56.862 58.100 0.291 0.000 1.067 91 Y CB 1.357 40.054 38.460 0.395 0.000 1.199 91 Y HN 0.685 nan 8.280 nan 0.000 0.450 92 c N 1.511 120.062 118.600 -0.082 0.000 2.358 92 c HA 0.963 5.533 4.570 0.000 0.000 0.342 92 c C -0.268 173.547 174.090 -0.458 0.000 1.234 92 c CA -1.082 54.907 56.329 -0.566 0.000 1.969 92 c CB 0.154 42.171 42.510 -0.822 0.000 2.346 92 c HN 0.582 nan 8.230 nan 0.000 0.525 93 V N 2.424 121.958 119.914 -0.634 0.000 2.789 93 V HA 0.527 4.647 4.120 0.000 0.000 0.311 93 V C -0.004 175.760 176.094 -0.550 0.000 1.073 93 V CA -0.631 61.200 62.300 -0.781 0.000 0.921 93 V CB 1.693 32.615 31.823 -1.501 0.000 1.009 93 V HN 0.949 nan 8.190 nan 0.000 0.426 94 R N 2.732 122.989 120.500 -0.404 0.000 2.288 94 R HA 0.185 4.525 4.340 0.000 0.000 0.330 94 R C -0.040 176.130 176.300 -0.218 0.000 1.069 94 R CA -0.060 55.868 56.100 -0.287 0.000 0.941 94 R CB 0.291 30.317 30.300 -0.456 0.000 0.998 94 R HN 0.907 nan 8.270 nan 0.000 0.452 95 D N 2.759 123.112 120.400 -0.077 0.000 2.376 95 D HA 0.040 4.680 4.640 0.000 0.000 0.281 95 D C -0.240 176.138 176.300 0.130 0.000 1.215 95 D CA -0.230 53.796 54.000 0.042 0.000 1.062 95 D CB 0.652 41.560 40.800 0.180 0.000 1.124 95 D HN 0.523 nan 8.370 nan 0.000 0.550 96 K N -0.922 119.457 120.400 -0.036 0.000 2.230 96 K HA 0.457 4.778 4.320 0.000 0.000 0.253 96 K C 0.218 176.748 176.600 -0.117 0.000 1.008 96 K CA -0.660 55.529 56.287 -0.163 0.000 0.910 96 K CB 0.524 32.753 32.500 -0.451 0.000 0.994 96 K HN 0.309 nan 8.250 nan 0.000 0.495 97 G N -0.379 108.354 108.800 -0.111 0.000 2.816 97 G HA2 0.247 4.207 3.960 0.000 0.000 0.288 97 G HA3 0.247 4.207 3.960 0.000 0.000 0.288 97 G C -0.672 174.093 174.900 -0.224 0.000 1.334 97 G CA -1.148 43.813 45.100 -0.231 0.000 0.978 97 G HN 0.514 nan 8.290 nan 0.000 0.493 98 S N 0.036 115.492 115.700 -0.408 0.000 3.048 98 S HA 0.154 4.624 4.470 0.000 0.000 0.254 98 S C -0.118 173.872 174.600 -1.017 0.000 1.084 98 S CA 0.278 58.085 58.200 -0.656 0.000 1.195 98 S CB -0.596 62.163 63.200 -0.734 0.000 0.870 98 S HN 0.545 nan 8.310 nan 0.000 0.483 99 Y N -2.530 117.713 120.300 -0.094 0.000 2.855 99 Y HA 0.341 4.891 4.550 0.000 0.000 0.251 99 Y C 0.477 176.347 175.900 -0.050 0.000 1.152 99 Y CA -1.070 56.994 58.100 -0.059 0.000 1.201 99 Y CB 0.331 38.764 38.460 -0.045 0.000 1.392 99 Y HN 0.188 nan 8.280 nan 0.000 0.470 100 F N -0.291 119.654 119.950 -0.008 0.000 2.536 100 F HA -0.245 4.282 4.527 0.000 0.000 0.299 100 F C 1.225 177.098 175.800 0.121 0.000 0.654 100 F CA 0.017 58.026 58.000 0.015 0.000 1.632 100 F CB -1.236 37.808 39.000 0.075 0.000 2.021 100 F HN 0.136 nan 8.300 nan 0.000 0.311 101 A N -1.592 121.252 122.820 0.041 0.000 2.021 101 A HA 0.206 4.526 4.320 0.000 0.000 0.216 101 A C 0.294 177.683 177.584 -0.326 0.000 1.163 101 A CA 1.025 52.947 52.037 -0.192 0.000 0.676 101 A CB -0.110 18.605 19.000 -0.474 0.000 0.818 101 A HN 0.306 nan 8.150 nan 0.000 0.453 102 Y N -1.396 118.945 120.300 0.068 0.000 2.331 102 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 102 Y C -0.630 175.299 175.900 0.048 0.000 0.976 102 Y CA -1.061 57.060 58.100 0.035 0.000 1.137 102 Y CB 0.688 39.037 38.460 -0.186 0.000 1.172 102 Y HN 0.293 nan 8.280 nan 0.000 0.478 103 W N 0.863 122.172 121.300 0.014 0.000 2.820 103 W HA 0.735 5.395 4.660 0.000 0.000 0.350 103 W C 0.346 176.916 176.519 0.085 0.000 1.116 103 W CA -1.432 55.920 57.345 0.012 0.000 1.146 103 W CB 1.215 30.656 29.460 -0.032 0.000 1.433 103 W HN 0.643 nan 8.180 nan 0.000 0.561 104 G N 0.550 109.575 108.800 0.376 0.000 2.535 104 G HA2 0.329 4.289 3.960 0.000 0.000 0.303 104 G HA3 0.329 4.289 3.960 0.000 0.000 0.303 104 G C 0.462 175.590 174.900 0.382 0.000 1.237 104 G CA -0.375 44.892 45.100 0.278 0.000 0.986 104 G HN 0.434 nan 8.290 nan 0.000 0.494 105 Q N -0.469 119.472 119.800 0.235 0.000 2.378 105 Q HA 0.248 4.588 4.340 0.000 0.000 0.205 105 Q C 0.882 176.976 176.000 0.157 0.000 0.954 105 Q CA 0.967 56.901 55.803 0.218 0.000 0.901 105 Q CB -0.425 28.382 28.738 0.115 0.000 0.981 105 Q HN 1.869 nan 8.270 nan 0.000 0.483 106 G N -0.052 108.759 108.800 0.017 0.000 2.690 106 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 106 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 106 G C -1.184 173.637 174.900 -0.131 0.000 1.277 106 G CA -0.209 44.697 45.100 -0.323 0.000 0.799 106 G HN 0.344 nan 8.290 nan 0.000 0.613 107 T N 0.597 115.093 114.554 -0.098 0.000 2.928 107 T HA 0.661 5.011 4.350 0.000 0.000 0.296 107 T C 0.270 174.975 174.700 0.009 0.000 1.000 107 T CA 0.354 62.438 62.100 -0.025 0.000 0.989 107 T CB 1.025 69.895 68.868 0.002 0.000 1.005 107 T HN 1.004 nan 8.240 nan 0.000 0.442 108 T N 4.135 118.684 114.554 -0.008 0.000 2.737 108 T HA 0.382 4.732 4.350 0.000 0.000 0.296 108 T C 0.056 174.754 174.700 -0.002 0.000 0.922 108 T CA -0.326 61.785 62.100 0.018 0.000 1.079 108 T CB 0.477 69.336 68.868 -0.015 0.000 0.892 108 T HN 0.404 nan 8.240 nan 0.000 0.514 109 V N 4.649 124.590 119.914 0.045 0.000 2.394 109 V HA 0.398 4.519 4.120 0.000 0.000 0.282 109 V C 0.347 176.462 176.094 0.035 0.000 1.031 109 V CA -0.486 61.793 62.300 -0.035 0.000 0.881 109 V CB 1.713 33.417 31.823 -0.199 0.000 0.982 109 V HN 0.942 nan 8.190 nan 0.000 0.451 110 T N 4.774 119.331 114.554 0.005 0.000 2.833 110 T HA 0.399 4.749 4.350 0.000 0.000 0.297 110 T C -0.399 174.344 174.700 0.072 0.000 1.015 110 T CA -0.337 61.788 62.100 0.041 0.000 0.963 110 T CB 1.213 70.062 68.868 -0.032 0.000 0.955 110 T HN 0.312 nan 8.240 nan 0.000 0.449 111 V N 3.314 123.286 119.914 0.097 0.000 2.334 111 V HA 0.734 4.854 4.120 0.000 0.000 0.267 111 V C 0.271 176.435 176.094 0.116 0.000 1.040 111 V CA -0.378 61.975 62.300 0.087 0.000 0.866 111 V CB 0.694 32.562 31.823 0.074 0.000 1.019 111 V HN 0.884 nan 8.190 nan 0.000 0.468 112 S N 2.745 118.523 115.700 0.131 0.000 2.565 112 S HA 0.396 4.866 4.470 0.000 0.000 0.269 112 S C 0.810 175.451 174.600 0.068 0.000 1.153 112 S CA 0.134 58.411 58.200 0.130 0.000 0.835 112 S CB 2.183 65.549 63.200 0.276 0.000 1.122 112 S HN 0.883 nan 8.310 nan 0.000 0.462 113 S N 1.915 117.615 115.700 0.000 0.000 2.528 113 S HA 0.391 4.861 4.470 0.000 0.000 0.219 113 S C 0.950 175.517 174.600 -0.055 0.000 0.985 113 S CA 0.303 58.481 58.200 -0.036 0.000 0.914 113 S CB -0.415 62.753 63.200 -0.054 0.000 0.776 113 S HN 1.186 nan 8.310 nan 0.000 0.526 114 A N 2.225 124.974 122.820 -0.120 0.000 2.507 114 A HA 0.350 4.671 4.320 0.000 0.000 0.235 114 A C 0.330 177.824 177.584 -0.150 0.000 1.070 114 A CA -0.271 51.589 52.037 -0.296 0.000 0.768 114 A CB 0.050 18.559 19.000 -0.818 0.000 1.011 114 A HN 0.606 nan 8.150 nan 0.000 0.502 115 K N 1.743 122.066 120.400 -0.129 0.000 2.183 115 K HA 0.329 4.649 4.320 0.000 0.000 0.274 115 K C -0.428 176.250 176.600 0.130 0.000 1.009 115 K CA -0.284 56.017 56.287 0.023 0.000 0.888 115 K CB 0.642 33.146 32.500 0.007 0.000 1.078 115 K HN 0.584 nan 8.250 nan 0.000 0.459 116 T N 3.527 118.226 114.554 0.241 0.000 2.849 116 T HA -0.015 4.335 4.350 0.000 0.000 0.289 116 T C -0.529 174.326 174.700 0.259 0.000 1.010 116 T CA 0.543 62.836 62.100 0.322 0.000 1.161 116 T CB 0.059 69.053 68.868 0.210 0.000 0.989 116 T HN 0.608 nan 8.240 nan 0.000 0.523 117 T N 7.030 121.786 114.554 0.337 0.000 2.841 117 T HA 0.462 4.812 4.350 0.000 0.000 0.285 117 T C -2.493 172.364 174.700 0.261 0.000 0.991 117 T CA -1.375 60.868 62.100 0.238 0.000 0.966 117 T CB 1.911 70.888 68.868 0.182 0.000 0.962 117 T HN 0.322 nan 8.240 nan 0.000 0.438 118 P HA 0.285 nan 4.420 nan 0.000 0.274 118 P C -2.668 174.676 177.300 0.074 0.000 1.231 118 P CA -1.548 61.654 63.100 0.171 0.000 0.790 118 P CB 0.117 31.889 31.700 0.120 0.000 0.951 119 P HA 0.169 nan 4.420 nan 0.000 0.278 119 P C -0.600 176.652 177.300 -0.080 0.000 1.266 119 P CA -0.303 62.776 63.100 -0.035 0.000 0.807 119 P CB 0.740 32.315 31.700 -0.208 0.000 1.094 120 S N -0.177 115.435 115.700 -0.147 0.000 2.478 120 S HA 0.397 4.867 4.470 0.000 0.000 0.312 120 S C -0.390 173.890 174.600 -0.534 0.000 1.094 120 S CA -0.577 57.422 58.200 -0.335 0.000 1.081 120 S CB 0.887 63.858 63.200 -0.383 0.000 1.007 120 S HN 0.179 nan 8.310 nan 0.000 0.475 121 V N 5.059 124.691 119.914 -0.469 0.000 2.357 121 V HA 0.455 4.575 4.120 0.000 0.000 0.284 121 V C -1.312 174.627 176.094 -0.257 0.000 1.018 121 V CA -0.595 61.500 62.300 -0.342 0.000 0.841 121 V CB 0.334 32.052 31.823 -0.175 0.000 0.991 121 V HN 0.757 nan 8.190 nan 0.000 0.437 122 Y N 5.204 125.526 120.300 0.037 0.000 2.487 122 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 122 Y C -2.367 173.571 175.900 0.064 0.000 1.076 122 Y CA -3.528 54.599 58.100 0.046 0.000 1.115 122 Y CB 1.273 39.762 38.460 0.048 0.000 1.235 122 Y HN 0.415 nan 8.280 nan 0.000 0.468 123 P HA 0.211 nan 4.420 nan 0.000 0.280 123 P C -1.026 176.377 177.300 0.171 0.000 1.244 123 P CA -0.157 63.054 63.100 0.185 0.000 0.784 123 P CB 0.693 32.477 31.700 0.140 0.000 0.913 124 L N 3.223 124.557 121.223 0.184 0.000 2.384 124 L HA 0.603 4.943 4.340 0.000 0.000 0.261 124 L C 0.040 176.979 176.870 0.116 0.000 1.024 124 L CA -0.370 54.558 54.840 0.147 0.000 0.899 124 L CB 0.155 42.317 42.059 0.172 0.000 1.243 124 L HN 0.350 nan 8.230 nan 0.000 0.449 125 A N 4.619 127.489 122.820 0.084 0.000 2.374 125 A HA 1.005 5.325 4.320 0.000 0.000 0.317 125 A C -2.527 175.080 177.584 0.039 0.000 1.094 125 A CA -1.205 50.868 52.037 0.059 0.000 0.765 125 A CB 1.078 20.114 19.000 0.060 0.000 1.268 125 A HN 0.384 nan 8.150 nan 0.000 0.438 126 P HA 0.277 nan 4.420 nan 0.000 0.274 126 P C 0.562 177.871 177.300 0.015 0.000 1.246 126 P CA 0.250 63.361 63.100 0.017 0.000 0.795 126 P CB 1.285 32.991 31.700 0.010 0.000 1.006 127 G N 0.567 109.374 108.800 0.011 0.000 2.599 127 G HA2 0.075 4.035 3.960 0.000 0.000 0.210 127 G HA3 0.075 4.035 3.960 0.000 0.000 0.210 127 G C 0.394 175.298 174.900 0.007 0.000 1.177 127 G CA 0.181 45.286 45.100 0.009 0.000 0.835 127 G HN 0.564 nan 8.290 nan 0.000 0.575 132 T N 0.019 114.573 114.554 -0.000 0.000 3.496 132 T HA 0.213 4.563 4.350 0.000 0.000 0.253 132 T C 0.296 174.995 174.700 -0.001 0.000 1.134 132 T CA 0.554 62.654 62.100 -0.000 0.000 0.993 132 T CB -0.687 68.181 68.868 -0.000 0.000 1.018 132 T HN 0.462 nan 8.240 nan 0.000 0.571 133 N N 0.071 118.770 118.700 -0.002 0.000 2.328 133 N HA 0.598 5.338 4.740 0.000 0.000 0.299 133 N C 1.095 176.603 175.510 -0.004 0.000 1.179 133 N CA 0.097 53.145 53.050 -0.003 0.000 0.793 133 N CB 1.809 40.294 38.487 -0.003 0.000 1.366 133 N HN 0.301 nan 8.380 nan 0.000 0.493 134 S N 0.608 116.305 115.700 -0.004 0.000 2.404 134 S HA 0.155 4.625 4.470 0.000 0.000 0.223 134 S C 0.805 175.399 174.600 -0.009 0.000 1.040 134 S CA 0.901 59.098 58.200 -0.006 0.000 0.957 134 S CB 0.031 63.229 63.200 -0.005 0.000 0.826 134 S HN 0.370 nan 8.310 nan 0.000 0.491 135 M N 1.831 121.425 119.600 -0.010 0.000 2.238 135 M HA 0.537 5.017 4.480 0.000 0.000 0.350 135 M C -0.728 175.562 176.300 -0.017 0.000 1.138 135 M CA -0.995 54.296 55.300 -0.015 0.000 1.040 135 M CB 1.119 33.711 32.600 -0.014 0.000 1.639 135 M HN 0.086 nan 8.290 nan 0.000 0.451 136 V N 3.785 123.683 119.914 -0.026 0.000 2.487 136 V HA 0.601 4.721 4.120 0.000 0.000 0.298 136 V C -0.554 175.513 176.094 -0.046 0.000 1.028 136 V CA -0.125 62.159 62.300 -0.027 0.000 0.860 136 V CB 1.999 33.809 31.823 -0.022 0.000 0.991 136 V HN 0.935 nan 8.190 nan 0.000 0.427 137 T N 8.601 123.132 114.554 -0.038 0.000 2.795 137 T HA 0.653 5.003 4.350 0.000 0.000 0.282 137 T C -0.255 174.410 174.700 -0.058 0.000 0.980 137 T CA -0.140 61.926 62.100 -0.057 0.000 1.012 137 T CB 0.899 69.756 68.868 -0.017 0.000 0.936 137 T HN 0.591 nan 8.240 nan 0.000 0.457 138 L N 1.502 122.651 121.223 -0.124 0.000 2.235 138 L HA 0.996 5.336 4.340 0.000 0.000 0.260 138 L C 0.588 177.407 176.870 -0.086 0.000 1.025 138 L CA -1.120 53.668 54.840 -0.087 0.000 0.836 138 L CB 2.061 44.055 42.059 -0.108 0.000 1.395 138 L HN 0.815 nan 8.230 nan 0.000 0.443 139 G N -1.053 107.820 108.800 0.121 0.000 2.495 139 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 139 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 139 G C -2.318 172.900 174.900 0.530 0.000 1.397 139 G CA -0.350 44.974 45.100 0.373 0.000 0.790 139 G HN 0.590 nan 8.290 nan 0.000 0.486 140 c N -0.242 118.655 118.600 0.495 0.000 2.626 140 c HA 0.784 5.354 4.570 0.000 0.000 0.310 140 c C -0.212 173.999 174.090 0.201 0.000 1.191 140 c CA -0.503 55.983 56.329 0.263 0.000 1.517 140 c CB 1.010 43.553 42.510 0.053 0.000 2.102 140 c HN 0.741 nan 8.230 nan 0.000 0.479 141 L N 3.593 124.914 121.223 0.163 0.000 2.305 141 L HA 0.714 5.054 4.340 0.000 0.000 0.284 141 L C -1.052 175.845 176.870 0.045 0.000 1.013 141 L CA -0.237 54.694 54.840 0.152 0.000 0.819 141 L CB 1.176 43.374 42.059 0.231 0.000 1.227 141 L HN 0.500 nan 8.230 nan 0.000 0.417 142 V N 5.535 125.487 119.914 0.065 0.000 2.326 142 V HA 0.403 4.523 4.120 0.000 0.000 0.281 142 V C -0.158 176.040 176.094 0.173 0.000 1.015 142 V CA -0.658 61.659 62.300 0.028 0.000 0.823 142 V CB 1.124 32.941 31.823 -0.011 0.000 1.009 142 V HN 0.757 nan 8.190 nan 0.000 0.436 143 K N 2.144 122.593 120.400 0.081 0.000 2.395 143 K HA 0.816 5.136 4.320 0.000 0.000 0.245 143 K C 0.645 177.307 176.600 0.103 0.000 1.017 143 K CA -0.393 55.964 56.287 0.116 0.000 0.852 143 K CB 1.967 34.522 32.500 0.092 0.000 1.311 143 K HN 0.874 nan 8.250 nan 0.000 0.452 144 G N 0.803 109.628 108.800 0.041 0.000 2.283 144 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 144 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 144 G C -0.482 174.470 174.900 0.087 0.000 1.029 144 G CA 1.231 46.350 45.100 0.032 0.000 0.840 144 G HN 0.717 nan 8.290 nan 0.000 0.505 145 Y N -2.249 118.073 120.300 0.037 0.000 2.496 145 Y HA 0.863 5.413 4.550 0.000 0.000 0.331 145 Y C -0.450 175.588 175.900 0.229 0.000 1.140 145 Y CA -3.169 54.920 58.100 -0.018 0.000 1.166 145 Y CB 1.449 39.694 38.460 -0.358 0.000 1.249 145 Y HN 0.375 nan 8.280 nan 0.000 0.479 146 F N 3.821 123.944 119.950 0.288 0.000 2.639 146 F HA 0.555 5.082 4.527 0.000 0.000 0.320 146 F C -2.963 173.088 175.800 0.417 0.000 1.128 146 F CA -1.770 56.436 58.000 0.344 0.000 1.037 146 F CB 2.222 41.335 39.000 0.188 0.000 1.288 146 F HN 0.480 nan 8.300 nan 0.000 0.463 147 P HA 0.300 nan 4.420 nan 0.000 0.348 147 P C -0.981 176.281 177.300 -0.063 0.000 1.286 147 P CA -0.146 62.522 63.100 -0.720 0.000 0.781 147 P CB 1.375 32.455 31.700 -1.033 0.000 1.688 148 E N 0.064 120.091 120.200 -0.288 0.000 2.345 148 E HA 0.341 4.692 4.350 0.000 0.000 0.259 148 E C -1.842 174.707 176.600 -0.085 0.000 1.117 148 E CA -1.167 55.120 56.400 -0.189 0.000 0.913 148 E CB -0.065 29.412 29.700 -0.371 0.000 1.057 148 E HN 0.422 nan 8.360 nan 0.000 0.432 149 P HA 0.246 nan 4.420 nan 0.000 0.302 149 P C -0.630 176.649 177.300 -0.035 0.000 1.364 149 P CA -0.627 62.442 63.100 -0.052 0.000 1.045 149 P CB 1.746 33.410 31.700 -0.060 0.000 1.368 150 V N -1.385 118.455 119.914 -0.123 0.000 3.109 150 V HA 0.851 4.971 4.120 0.000 0.000 0.317 150 V C 0.043 176.058 176.094 -0.132 0.000 1.074 150 V CA -0.492 61.683 62.300 -0.207 0.000 1.033 150 V CB 1.166 32.675 31.823 -0.525 0.000 1.111 150 V HN 0.730 nan 8.190 nan 0.000 0.458 151 T N 0.575 115.049 114.554 -0.132 0.000 2.916 151 T HA 0.694 5.045 4.350 0.000 0.000 0.298 151 T C -1.325 173.298 174.700 -0.128 0.000 1.031 151 T CA -0.316 61.723 62.100 -0.101 0.000 0.993 151 T CB 1.403 70.222 68.868 -0.082 0.000 1.045 151 T HN 0.860 nan 8.240 nan 0.000 0.454 152 V N 4.542 124.386 119.914 -0.117 0.000 2.709 152 V HA 0.844 4.964 4.120 0.000 0.000 0.308 152 V C -0.101 175.889 176.094 -0.173 0.000 1.062 152 V CA -0.758 61.433 62.300 -0.181 0.000 0.901 152 V CB 2.171 33.897 31.823 -0.162 0.000 1.003 152 V HN 1.166 nan 8.190 nan 0.000 0.425 153 T N -0.406 113.975 114.554 -0.289 0.000 2.868 153 T HA 0.690 5.040 4.350 0.000 0.000 0.306 153 T C -1.606 172.867 174.700 -0.378 0.000 1.224 153 T CA -0.752 61.235 62.100 -0.189 0.000 1.012 153 T CB 1.703 70.521 68.868 -0.082 0.000 1.221 153 T HN 0.459 nan 8.240 nan 0.000 0.499 154 W N 0.633 121.927 121.300 -0.010 0.000 2.606 154 W HA 0.590 5.250 4.660 0.000 0.000 0.332 154 W C 0.031 176.548 176.519 -0.005 0.000 1.052 154 W CA -0.353 56.990 57.345 -0.004 0.000 1.223 154 W CB 0.789 30.248 29.460 -0.001 0.000 1.383 154 W HN 0.770 nan 8.180 nan 0.000 0.524 155 N N 1.869 120.691 118.700 0.204 0.000 2.686 155 N HA -0.259 4.482 4.740 0.000 0.000 0.261 155 N C 0.475 176.025 175.510 0.065 0.000 1.001 155 N CA 1.622 54.743 53.050 0.119 0.000 0.764 155 N CB -1.444 37.120 38.487 0.130 0.000 0.898 155 N HN 0.595 nan 8.380 nan 0.000 0.544 156 S N -3.433 112.281 115.700 0.023 0.000 3.011 156 S HA -0.252 4.218 4.470 0.000 0.000 0.278 156 S C 1.417 176.024 174.600 0.011 0.000 1.300 156 S CA 2.222 60.423 58.200 0.002 0.000 1.248 156 S CB -1.372 61.831 63.200 0.006 0.000 1.517 156 S HN 1.682 nan 8.310 nan 0.000 0.685 157 G N -0.385 108.441 108.800 0.043 0.000 2.231 157 G HA2 -0.257 3.703 3.960 0.000 0.000 0.206 157 G HA3 -0.257 3.703 3.960 0.000 0.000 0.206 157 G C 0.899 175.831 174.900 0.052 0.000 0.996 157 G CA 0.874 46.003 45.100 0.048 0.000 0.645 157 G HN 1.576 nan 8.290 nan 0.000 0.498 158 S N -0.465 115.264 115.700 0.049 0.000 2.419 158 S HA 0.130 4.600 4.470 0.000 0.000 0.235 158 S C 1.214 175.842 174.600 0.046 0.000 1.019 158 S CA 1.131 59.354 58.200 0.039 0.000 0.982 158 S CB 0.073 63.294 63.200 0.034 0.000 0.789 158 S HN 0.859 nan 8.310 nan 0.000 0.490 159 L N 3.369 124.638 121.223 0.077 0.000 2.315 159 L HA 0.431 4.771 4.340 0.000 0.000 0.278 159 L C 0.796 177.716 176.870 0.083 0.000 1.088 159 L CA 0.296 55.181 54.840 0.076 0.000 0.899 159 L CB 0.288 42.417 42.059 0.118 0.000 1.277 159 L HN 0.521 nan 8.230 nan 0.000 0.431 160 S N 0.832 116.555 115.700 0.037 0.000 2.505 160 S HA 0.164 4.634 4.470 0.000 0.000 0.216 160 S C 0.930 175.520 174.600 -0.016 0.000 1.018 160 S CA -0.305 57.910 58.200 0.026 0.000 0.911 160 S CB 0.408 63.617 63.200 0.015 0.000 0.818 160 S HN 0.476 nan 8.310 nan 0.000 0.497 161 S N 0.778 116.458 115.700 -0.034 0.000 2.652 161 S HA 0.585 5.055 4.470 0.000 0.000 0.270 161 S C 0.890 175.430 174.600 -0.100 0.000 1.243 161 S CA 0.224 58.386 58.200 -0.063 0.000 0.999 161 S CB 0.660 63.832 63.200 -0.047 0.000 0.973 161 S HN 1.167 nan 8.310 nan 0.000 0.544 162 G N 0.692 109.417 108.800 -0.124 0.000 2.366 162 G HA2 -0.174 3.787 3.960 0.000 0.000 0.299 162 G HA3 -0.174 3.787 3.960 0.000 0.000 0.299 162 G C -0.314 174.463 174.900 -0.205 0.000 1.020 162 G CA 0.278 45.292 45.100 -0.144 0.000 1.026 162 G HN 0.635 nan 8.290 nan 0.000 0.512 163 V N 1.510 121.251 119.914 -0.288 0.000 2.680 163 V HA 0.675 4.795 4.120 0.000 0.000 0.309 163 V C -0.225 175.599 176.094 -0.451 0.000 1.052 163 V CA -1.072 61.084 62.300 -0.240 0.000 0.908 163 V CB 2.129 33.917 31.823 -0.058 0.000 1.001 163 V HN 0.451 nan 8.190 nan 0.000 0.431 164 H N 1.662 120.690 119.070 -0.071 0.000 2.924 164 H HA 0.429 4.985 4.556 0.000 0.000 0.333 164 H C -0.923 174.254 175.328 -0.252 0.000 0.979 164 H CA -0.355 55.544 56.048 -0.248 0.000 1.326 164 H CB 2.305 31.835 29.762 -0.386 0.000 1.600 164 H HN 0.557 nan 8.280 nan 0.000 0.520 165 T N 4.917 119.380 114.554 -0.153 0.000 2.791 165 T HA 0.321 4.671 4.350 0.000 0.000 0.288 165 T C 0.079 174.689 174.700 -0.150 0.000 0.999 165 T CA -0.522 61.558 62.100 -0.033 0.000 0.952 165 T CB 0.123 69.014 68.868 0.038 0.000 0.938 165 T HN 0.168 nan 8.240 nan 0.000 0.444 166 F N 3.689 123.721 119.950 0.137 0.000 2.389 166 F HA 0.404 4.931 4.527 0.000 0.000 0.337 166 F C -1.641 174.221 175.800 0.103 0.000 1.112 166 F CA -2.368 55.699 58.000 0.112 0.000 1.192 166 F CB -0.036 39.023 39.000 0.098 0.000 1.185 166 F HN 0.334 nan 8.300 nan 0.000 0.552 167 P HA 0.118 nan 4.420 nan 0.000 0.268 167 P C -0.895 176.534 177.300 0.215 0.000 1.208 167 P CA -0.175 63.037 63.100 0.186 0.000 0.777 167 P CB 0.458 32.253 31.700 0.159 0.000 0.875 168 A N 2.285 125.222 122.820 0.194 0.000 2.351 168 A HA 0.425 4.745 4.320 0.000 0.000 0.257 168 A C -0.407 177.343 177.584 0.277 0.000 1.087 168 A CA -0.234 51.950 52.037 0.246 0.000 0.798 168 A CB 0.261 19.391 19.000 0.217 0.000 1.033 168 A HN 0.368 nan 8.150 nan 0.000 0.488 169 V N 2.734 122.790 119.914 0.236 0.000 2.409 169 V HA 0.324 4.444 4.120 0.000 0.000 0.291 169 V C -0.334 175.773 176.094 0.022 0.000 1.020 169 V CA -0.454 61.925 62.300 0.133 0.000 0.848 169 V CB 1.208 33.072 31.823 0.070 0.000 0.990 169 V HN 0.812 nan 8.190 nan 0.000 0.430 170 L N 5.020 126.171 121.223 -0.120 0.000 2.326 170 L HA 0.741 5.081 4.340 0.000 0.000 0.278 170 L C 0.125 176.853 176.870 -0.236 0.000 1.092 170 L CA 0.825 55.398 54.840 -0.446 0.000 0.810 170 L CB 1.134 42.849 42.059 -0.575 0.000 1.153 170 L HN 0.891 nan 8.230 nan 0.000 0.439 171 Q N 2.705 122.361 119.800 -0.241 0.000 2.331 171 Q HA 0.505 4.846 4.340 0.000 0.000 0.249 171 Q C 0.007 175.921 176.000 -0.144 0.000 0.913 171 Q CA -0.072 55.644 55.803 -0.145 0.000 0.874 171 Q CB 0.746 29.428 28.738 -0.094 0.000 1.384 171 Q HN 0.768 nan 8.270 nan 0.000 0.427 172 S N 2.713 118.335 115.700 -0.128 0.000 3.711 172 S HA -0.123 4.347 4.470 0.000 0.000 0.374 172 S C 0.137 174.631 174.600 -0.176 0.000 0.969 172 S CA 0.822 58.947 58.200 -0.125 0.000 1.198 172 S CB -1.336 61.809 63.200 -0.093 0.000 0.903 172 S HN 1.302 nan 8.310 nan 0.000 0.493 173 D N -0.792 119.473 120.400 -0.225 0.000 2.811 173 D HA -0.210 4.431 4.640 0.000 0.000 0.231 173 D C -0.187 175.926 176.300 -0.312 0.000 1.157 173 D CA 1.425 55.213 54.000 -0.353 0.000 0.716 173 D CB -0.918 39.611 40.800 -0.451 0.000 1.077 173 D HN 0.658 nan 8.370 nan 0.000 0.428 174 L N 0.169 121.263 121.223 -0.215 0.000 2.470 174 L HA 0.358 4.698 4.340 0.000 0.000 0.268 174 L C -0.165 176.550 176.870 -0.259 0.000 0.964 174 L CA -0.912 53.849 54.840 -0.132 0.000 0.839 174 L CB 1.509 43.512 42.059 -0.093 0.000 1.276 174 L HN -0.194 nan 8.230 nan 0.000 0.403 175 Y N 1.070 121.166 120.300 -0.340 0.000 2.374 175 Y HA 0.578 5.128 4.550 0.000 0.000 0.322 175 Y C 0.512 176.045 175.900 -0.611 0.000 1.275 175 Y CA -0.085 57.666 58.100 -0.583 0.000 1.307 175 Y CB 1.993 39.836 38.460 -1.028 0.000 1.282 175 Y HN 0.379 nan 8.280 nan 0.000 0.509 176 T N 3.430 117.929 114.554 -0.093 0.000 3.105 176 T HA 0.577 4.928 4.350 0.000 0.000 0.321 176 T C -1.817 173.000 174.700 0.194 0.000 1.135 176 T CA -0.723 61.423 62.100 0.076 0.000 1.053 176 T CB 1.007 69.909 68.868 0.057 0.000 1.133 176 T HN 0.475 nan 8.240 nan 0.000 0.463 177 L N 0.333 121.722 121.223 0.277 0.000 2.469 177 L HA 1.031 5.372 4.340 0.000 0.000 0.256 177 L C -0.459 176.551 176.870 0.233 0.000 1.006 177 L CA -0.980 54.015 54.840 0.259 0.000 0.832 177 L CB 1.620 43.852 42.059 0.288 0.000 1.421 177 L HN 0.643 nan 8.230 nan 0.000 0.410 178 S N -0.184 115.680 115.700 0.274 0.000 2.634 178 S HA 0.918 5.388 4.470 0.000 0.000 0.296 178 S C -0.618 174.240 174.600 0.431 0.000 1.104 178 S CA -0.421 57.952 58.200 0.288 0.000 0.920 178 S CB 1.628 64.957 63.200 0.214 0.000 1.111 178 S HN 1.160 nan 8.310 nan 0.000 0.493 179 S N 0.946 116.897 115.700 0.418 0.000 2.614 179 S HA 0.707 5.177 4.470 0.000 0.000 0.288 179 S C -0.745 174.188 174.600 0.554 0.000 1.137 179 S CA -0.532 57.952 58.200 0.473 0.000 0.992 179 S CB 0.963 64.409 63.200 0.409 0.000 1.026 179 S HN 1.238 nan 8.310 nan 0.000 0.486 180 S N 3.045 119.004 115.700 0.431 0.000 2.537 180 S HA 0.845 5.315 4.470 0.000 0.000 0.301 180 S C -0.677 173.903 174.600 -0.033 0.000 1.092 180 S CA -0.738 57.602 58.200 0.233 0.000 1.048 180 S CB 1.595 64.976 63.200 0.302 0.000 1.053 180 S HN 0.963 nan 8.310 nan 0.000 0.501 181 V N 1.867 121.547 119.914 -0.389 0.000 2.709 181 V HA 0.702 4.822 4.120 0.000 0.000 0.308 181 V C -0.943 174.936 176.094 -0.359 0.000 1.062 181 V CA -0.169 61.772 62.300 -0.598 0.000 0.901 181 V CB 2.266 33.210 31.823 -1.466 0.000 1.003 181 V HN 1.125 nan 8.190 nan 0.000 0.425 182 T N 6.153 120.573 114.554 -0.222 0.000 2.779 182 T HA 0.700 5.050 4.350 0.000 0.000 0.280 182 T C -0.596 174.027 174.700 -0.127 0.000 0.987 182 T CA -0.303 61.719 62.100 -0.131 0.000 0.966 182 T CB 1.293 70.130 68.868 -0.051 0.000 0.933 182 T HN 1.171 nan 8.240 nan 0.000 0.442 183 V N 1.319 121.171 119.914 -0.105 0.000 2.925 183 V HA 0.777 4.898 4.120 0.000 0.000 0.311 183 V C -2.928 173.137 176.094 -0.048 0.000 1.104 183 V CA -3.183 59.070 62.300 -0.078 0.000 0.954 183 V CB 2.050 33.822 31.823 -0.085 0.000 1.022 183 V HN 0.569 nan 8.190 nan 0.000 0.427 184 P HA 0.066 nan 4.420 nan 0.000 0.265 184 P C 1.184 178.473 177.300 -0.019 0.000 1.193 184 P CA 0.866 63.953 63.100 -0.022 0.000 0.765 184 P CB 1.267 32.956 31.700 -0.017 0.000 0.823 185 S N 1.915 117.606 115.700 -0.015 0.000 2.413 185 S HA -0.250 4.221 4.470 0.000 0.000 0.237 185 S C 2.080 176.676 174.600 -0.007 0.000 1.044 185 S CA 1.760 59.953 58.200 -0.011 0.000 1.024 185 S CB -1.261 61.935 63.200 -0.007 0.000 0.829 185 S HN 0.591 nan 8.310 nan 0.000 0.475 186 S N 3.293 118.988 115.700 -0.007 0.000 2.380 186 S HA -0.030 4.440 4.470 0.000 0.000 0.217 186 S C -0.625 173.973 174.600 -0.002 0.000 1.036 186 S CA 1.366 59.564 58.200 -0.004 0.000 1.050 186 S CB -1.514 61.683 63.200 -0.003 0.000 1.016 186 S HN 0.437 nan 8.310 nan 0.000 0.419 187 P HA -0.133 nan 4.420 nan 0.000 0.203 187 P C 0.471 177.772 177.300 0.003 0.000 1.087 187 P CA 1.049 64.149 63.100 -0.000 0.000 0.952 187 P CB -0.127 31.571 31.700 -0.004 0.000 0.758 188 R N 0.592 121.092 120.500 -0.001 0.000 2.438 188 R HA 0.062 4.402 4.340 0.000 0.000 0.287 188 R C -1.745 174.556 176.300 0.003 0.000 1.077 188 R CA -1.470 54.632 56.100 0.004 0.000 1.034 188 R CB -0.443 29.855 30.300 -0.004 0.000 0.993 188 R HN 0.147 nan 8.270 nan 0.000 0.459 189 P HA 0.043 nan 4.420 nan 0.000 0.249 189 P C 0.510 177.820 177.300 0.017 0.000 1.229 189 P CA 0.267 63.377 63.100 0.017 0.000 0.788 189 P CB 0.432 32.143 31.700 0.018 0.000 1.072 190 S N 1.002 116.710 115.700 0.013 0.000 2.365 190 S HA -0.166 4.304 4.470 0.000 0.000 0.221 190 S C 0.905 175.514 174.600 0.016 0.000 1.037 190 S CA 1.324 59.531 58.200 0.012 0.000 1.060 190 S CB -0.766 62.439 63.200 0.009 0.000 0.974 190 S HN 0.371 nan 8.310 nan 0.000 0.427 191 E N 1.835 122.044 120.200 0.016 0.000 2.035 191 E HA 0.288 4.638 4.350 0.000 0.000 0.271 191 E C -0.294 176.324 176.600 0.030 0.000 0.953 191 E CA -0.258 56.154 56.400 0.021 0.000 0.777 191 E CB 0.978 30.689 29.700 0.018 0.000 1.104 191 E HN 0.182 nan 8.360 nan 0.000 0.408 192 T N 1.584 116.160 114.554 0.037 0.000 2.770 192 T HA -0.128 4.222 4.350 0.000 0.000 0.287 192 T C -0.172 174.571 174.700 0.072 0.000 1.025 192 T CA 0.202 62.333 62.100 0.052 0.000 1.143 192 T CB 0.193 69.091 68.868 0.050 0.000 1.077 192 T HN 0.144 nan 8.240 nan 0.000 0.476 193 V N 5.289 125.265 119.914 0.102 0.000 2.577 193 V HA 0.590 4.710 4.120 0.000 0.000 0.303 193 V C 0.069 176.307 176.094 0.239 0.000 1.042 193 V CA -0.707 61.693 62.300 0.167 0.000 0.872 193 V CB 2.519 34.422 31.823 0.134 0.000 0.998 193 V HN 1.117 nan 8.190 nan 0.000 0.423 194 T N 3.107 117.835 114.554 0.290 0.000 2.912 194 T HA 0.469 4.819 4.350 0.000 0.000 0.299 194 T C -0.505 174.241 174.700 0.076 0.000 1.052 194 T CA -0.492 61.716 62.100 0.181 0.000 0.996 194 T CB 1.580 70.489 68.868 0.067 0.000 1.070 194 T HN 0.981 nan 8.240 nan 0.000 0.465 195 c N 2.144 120.563 118.600 -0.302 0.000 2.376 195 c HA 0.786 5.356 4.570 0.000 0.000 0.335 195 c C -0.273 173.524 174.090 -0.488 0.000 1.229 195 c CA -1.078 54.681 56.329 -0.950 0.000 1.867 195 c CB -0.574 41.013 42.510 -1.539 0.000 2.319 195 c HN 0.923 nan 8.230 nan 0.000 0.515 196 N N 1.838 120.263 118.700 -0.458 0.000 2.476 196 N HA 0.562 5.302 4.740 0.000 0.000 0.257 196 N C -1.076 174.276 175.510 -0.264 0.000 0.970 196 N CA -0.458 52.433 53.050 -0.266 0.000 0.938 196 N CB 1.784 40.162 38.487 -0.182 0.000 1.144 196 N HN 0.637 nan 8.380 nan 0.000 0.500 197 V N 1.332 121.116 119.914 -0.216 0.000 2.398 197 V HA 0.807 4.927 4.120 0.000 0.000 0.286 197 V C -0.195 175.813 176.094 -0.142 0.000 1.026 197 V CA -0.732 61.451 62.300 -0.195 0.000 0.868 197 V CB 1.165 32.867 31.823 -0.201 0.000 0.982 197 V HN 0.762 nan 8.190 nan 0.000 0.443 198 A N 3.233 125.975 122.820 -0.130 0.000 2.359 198 A HA 0.662 4.983 4.320 0.000 0.000 0.303 198 A C -0.659 176.888 177.584 -0.063 0.000 1.066 198 A CA -0.475 51.508 52.037 -0.089 0.000 0.730 198 A CB 0.883 19.832 19.000 -0.085 0.000 1.211 198 A HN 0.986 nan 8.150 nan 0.000 0.439 199 H N 4.609 123.580 119.070 -0.165 0.000 2.423 199 H HA 0.275 4.832 4.556 0.000 0.000 0.237 199 H C -2.267 172.996 175.328 -0.108 0.000 1.391 199 H CA -1.801 54.141 56.048 -0.178 0.000 1.453 199 H CB 1.211 30.843 29.762 -0.217 0.000 1.484 199 H HN 0.375 nan 8.280 nan 0.000 0.505 200 P HA -0.197 nan 4.420 nan 0.000 0.217 200 P C 1.478 178.587 177.300 -0.318 0.000 1.148 200 P CA 1.957 64.922 63.100 -0.224 0.000 0.834 200 P CB 0.173 31.779 31.700 -0.157 0.000 0.783 201 A N -0.379 122.115 122.820 -0.543 0.000 2.024 201 A HA -0.170 4.151 4.320 0.000 0.000 0.220 201 A C 1.915 179.293 177.584 -0.344 0.000 1.164 201 A CA 2.238 54.000 52.037 -0.459 0.000 0.643 201 A CB -1.119 17.585 19.000 -0.492 0.000 0.806 201 A HN 0.372 nan 8.150 nan 0.000 0.451 202 S N -1.464 113.983 115.700 -0.421 0.000 2.754 202 S HA 0.299 4.769 4.470 0.000 0.000 0.247 202 S C 0.419 174.990 174.600 -0.048 0.000 1.031 202 S CA 0.674 58.824 58.200 -0.084 0.000 1.014 202 S CB -0.761 62.528 63.200 0.149 0.000 0.918 202 S HN 1.497 nan 8.310 nan 0.000 0.519 203 S N -0.142 115.495 115.700 -0.105 0.000 3.491 203 S HA -0.173 4.297 4.470 0.000 0.000 0.371 203 S C 0.075 174.658 174.600 -0.028 0.000 0.980 203 S CA 0.860 59.021 58.200 -0.065 0.000 1.204 203 S CB -2.878 60.295 63.200 -0.045 0.000 0.915 203 S HN 0.652 nan 8.310 nan 0.000 0.482 204 T N 1.808 116.355 114.554 -0.012 0.000 2.794 204 T HA 0.637 4.987 4.350 0.000 0.000 0.280 204 T C -0.186 174.506 174.700 -0.013 0.000 0.987 204 T CA -0.677 61.433 62.100 0.016 0.000 0.993 204 T CB 1.627 70.544 68.868 0.082 0.000 0.939 204 T HN 0.518 nan 8.240 nan 0.000 0.449 205 K N 2.996 123.380 120.400 -0.028 0.000 2.637 205 K HA 0.585 4.906 4.320 0.000 0.000 0.248 205 K C -1.219 175.351 176.600 -0.050 0.000 0.971 205 K CA -0.659 55.600 56.287 -0.047 0.000 0.858 205 K CB 1.238 33.711 32.500 -0.045 0.000 1.170 205 K HN 0.522 nan 8.250 nan 0.000 0.443 206 V N -0.152 119.720 119.914 -0.068 0.000 3.040 206 V HA 0.690 4.810 4.120 0.000 0.000 0.312 206 V C -1.494 174.550 176.094 -0.083 0.000 1.115 206 V CA -0.718 61.543 62.300 -0.065 0.000 0.998 206 V CB 2.181 33.965 31.823 -0.064 0.000 1.042 206 V HN 0.747 nan 8.190 nan 0.000 0.433 207 D N 1.800 122.162 120.400 -0.064 0.000 2.649 207 D HA 0.573 5.213 4.640 0.000 0.000 0.249 207 D C -0.934 175.339 176.300 -0.044 0.000 1.112 207 D CA -0.465 53.493 54.000 -0.070 0.000 0.850 207 D CB 1.945 42.716 40.800 -0.049 0.000 1.399 207 D HN 0.507 nan 8.370 nan 0.000 0.503 208 K N 1.777 122.147 120.400 -0.051 0.000 2.507 208 K HA 0.470 4.791 4.320 0.000 0.000 0.253 208 K C -0.573 176.048 176.600 0.035 0.000 0.969 208 K CA -0.598 55.689 56.287 -0.000 0.000 0.908 208 K CB 1.355 33.861 32.500 0.010 0.000 1.127 208 K HN 0.484 nan 8.250 nan 0.000 0.437 209 K N 4.026 124.457 120.400 0.051 0.000 2.322 209 K HA 0.288 4.608 4.320 0.000 0.000 0.283 209 K C 0.392 177.052 176.600 0.101 0.000 1.042 209 K CA -0.108 56.226 56.287 0.079 0.000 0.958 209 K CB -0.070 32.466 32.500 0.060 0.000 0.984 209 K HN 0.601 nan 8.250 nan 0.000 0.473 210 I N 3.042 123.695 120.570 0.139 0.000 2.291 210 I HA 0.173 4.343 4.170 0.000 0.000 0.292 210 I C -0.450 175.723 176.117 0.093 0.000 1.064 210 I CA -0.955 60.427 61.300 0.136 0.000 1.269 210 I CB 1.263 39.376 38.000 0.189 0.000 1.418 210 I HN 0.293 nan 8.210 nan 0.000 0.485 211 V N 8.666 128.624 119.914 0.074 0.000 2.427 211 V HA 0.330 4.450 4.120 0.000 0.000 0.286 211 V C -1.657 174.465 176.094 0.045 0.000 1.034 211 V CA -1.554 60.778 62.300 0.053 0.000 0.893 211 V CB 1.391 33.241 31.823 0.045 0.000 0.982 211 V HN 0.627 nan 8.190 nan 0.000 0.452 212 P HA 0.167 nan 4.420 nan 0.000 0.268 212 P C -0.804 176.510 177.300 0.024 0.000 1.208 212 P CA -0.397 62.720 63.100 0.028 0.000 0.777 212 P CB 0.760 32.473 31.700 0.022 0.000 0.875 213 R N 2.066 122.578 120.500 0.020 0.000 2.204 213 R HA 0.307 4.647 4.340 0.000 0.000 0.341 213 R C 0.299 176.606 176.300 0.012 0.000 1.035 213 R CA -0.270 55.840 56.100 0.016 0.000 0.887 213 R CB 0.354 30.662 30.300 0.014 0.000 1.114 213 R HN 0.543 nan 8.270 nan 0.000 0.473 214 D N 0.000 120.407 120.400 0.012 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 54.006 54.000 0.010 0.000 0.868 214 D CB 0.000 40.806 40.800 0.010 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683