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 3cws_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.196 0.000 1.302 2 Y N 2.235 122.558 120.300 0.038 0.000 2.335 2 Y HA 0.532 5.073 4.550 -0.016 0.000 0.323 2 Y C 0.941 176.908 175.900 0.111 0.000 1.224 2 Y CA -0.028 58.107 58.100 0.058 0.000 1.241 2 Y CB 0.985 39.476 38.460 0.052 0.000 1.235 2 Y HN 0.294 nan 8.280 nan 0.000 0.492 3 T N 0.929 115.640 114.554 0.261 0.000 2.886 3 T HA 0.786 5.126 4.350 -0.017 0.000 0.292 3 T C -1.212 173.562 174.700 0.124 0.000 1.012 3 T CA -0.877 61.339 62.100 0.194 0.000 0.982 3 T CB 0.754 69.733 68.868 0.185 0.000 1.018 3 T HN 0.519 nan 8.240 nan 0.000 0.451 4 L N 2.615 123.888 121.223 0.084 0.000 2.381 4 L HA 0.561 4.891 4.340 -0.017 0.000 0.268 4 L C 0.029 176.942 176.870 0.071 0.000 0.997 4 L CA -1.134 53.764 54.840 0.096 0.000 0.818 4 L CB 2.146 44.291 42.059 0.142 0.000 1.310 4 L HN 0.730 nan 8.230 nan 0.000 0.416 5 N N 0.696 119.437 118.700 0.068 0.000 2.458 5 N HA 0.633 5.363 4.740 -0.017 0.000 0.271 5 N C -1.391 174.243 175.510 0.206 0.000 1.210 5 N CA -0.394 52.670 53.050 0.022 0.000 0.978 5 N CB 1.203 39.684 38.487 -0.010 0.000 1.206 5 N HN 0.523 nan 8.380 nan 0.000 0.536 6 W N -0.714 120.650 121.300 0.106 0.000 3.137 6 W HA 0.403 5.052 4.660 -0.019 0.000 0.324 6 W C -1.974 174.596 176.519 0.085 0.000 1.253 6 W CA -0.866 56.554 57.345 0.126 0.000 1.183 6 W CB 0.464 30.051 29.460 0.212 0.000 1.424 6 W HN 0.299 nan 8.180 nan 0.000 0.566 7 Q N 2.524 122.605 119.800 0.467 0.000 2.278 7 Q HA 0.440 4.770 4.340 -0.017 0.000 0.257 7 Q C -2.264 173.940 176.000 0.339 0.000 0.928 7 Q CA -1.782 54.170 55.803 0.248 0.000 0.932 7 Q CB 1.828 30.624 28.738 0.096 0.000 1.221 7 Q HN 0.067 nan 8.270 nan 0.000 0.434 8 P HA 0.127 nan 4.420 nan 0.000 0.274 8 P C -2.414 174.881 177.300 -0.008 0.000 1.237 8 P CA -1.125 62.024 63.100 0.081 0.000 0.793 8 P CB 0.176 31.729 31.700 -0.245 0.000 0.977 9 P HA 0.228 nan 4.420 nan 0.000 0.278 9 P C -1.648 175.609 177.300 -0.071 0.000 1.258 9 P CA -0.124 62.972 63.100 -0.006 0.000 0.811 9 P CB 0.661 32.336 31.700 -0.041 0.000 1.063 10 Y N 0.317 120.480 120.300 -0.228 0.000 2.332 10 Y HA 0.214 4.755 4.550 -0.016 0.000 0.325 10 Y C -0.662 174.931 175.900 -0.513 0.000 1.054 10 Y CA -1.087 56.663 58.100 -0.582 0.000 1.119 10 Y CB 1.188 38.936 38.460 -1.186 0.000 1.168 10 Y HN 0.258 nan 8.280 nan 0.000 0.439 11 D N 5.202 125.449 120.400 -0.255 0.000 2.517 11 D HA 0.012 4.642 4.640 -0.017 0.000 0.220 11 D C 0.405 176.748 176.300 0.071 0.000 1.158 11 D CA 0.087 54.062 54.000 -0.043 0.000 0.992 11 D CB 0.102 40.854 40.800 -0.080 0.000 1.058 11 D HN 0.769 nan 8.370 nan 0.000 0.516 12 W N 1.604 123.028 121.300 0.206 0.000 2.363 12 W HA -0.191 4.460 4.660 -0.015 0.000 0.296 12 W C 2.740 179.320 176.519 0.103 0.000 1.212 12 W CA 0.791 58.189 57.345 0.088 0.000 1.260 12 W CB -0.205 29.178 29.460 -0.128 0.000 1.131 12 W HN 0.320 nan 8.180 nan 0.000 0.530 13 S N -0.491 115.398 115.700 0.315 0.000 2.359 13 S HA -0.287 4.173 4.470 -0.017 0.000 0.224 13 S C 1.571 176.288 174.600 0.195 0.000 1.035 13 S CA 1.703 60.036 58.200 0.222 0.000 1.018 13 S CB -0.751 62.562 63.200 0.189 0.000 0.876 13 S HN 0.437 nan 8.310 nan 0.000 0.448 14 W N 1.268 122.591 121.300 0.037 0.000 2.379 14 W HA -0.070 4.580 4.660 -0.017 0.000 0.307 14 W C 2.248 178.759 176.519 -0.014 0.000 1.200 14 W CA 1.794 59.127 57.345 -0.021 0.000 1.297 14 W CB -0.581 28.807 29.460 -0.120 0.000 1.140 14 W HN 0.392 nan 8.180 nan 0.000 0.507 15 M N 0.705 120.380 119.600 0.125 0.000 2.065 15 M HA -0.205 4.266 4.480 -0.017 0.000 0.259 15 M C 2.001 178.289 176.300 -0.020 0.000 1.069 15 M CA 2.064 57.340 55.300 -0.040 0.000 1.110 15 M CB -1.218 31.483 32.600 0.168 0.000 1.328 15 M HN 0.147 nan 8.290 nan 0.000 0.405 16 L N -0.675 120.636 121.223 0.148 0.000 2.191 16 L HA -0.081 4.249 4.340 -0.017 0.000 0.212 16 L C 2.423 179.323 176.870 0.050 0.000 1.103 16 L CA 1.054 55.994 54.840 0.166 0.000 0.769 16 L CB -1.377 40.800 42.059 0.196 0.000 0.908 16 L HN 0.587 nan 8.230 nan 0.000 0.438 17 G N -0.408 108.365 108.800 -0.045 0.000 2.408 17 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.217 17 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.217 17 G C 1.455 176.263 174.900 -0.154 0.000 1.150 17 G CA 0.376 45.420 45.100 -0.094 0.000 0.776 17 G HN 0.305 nan 8.290 nan 0.000 0.542 18 F N 1.266 120.914 119.950 -0.504 0.000 2.146 18 F HA 0.099 4.617 4.527 -0.015 0.000 0.298 18 F C 2.358 178.014 175.800 -0.240 0.000 1.096 18 F CA 1.043 58.745 58.000 -0.497 0.000 1.275 18 F CB -0.180 38.257 39.000 -0.939 0.000 1.008 18 F HN 0.034 nan 8.300 nan 0.000 0.480 19 L N -0.215 121.107 121.223 0.165 0.000 2.093 19 L HA -0.115 4.215 4.340 -0.017 0.000 0.208 19 L C 2.796 179.720 176.870 0.090 0.000 1.085 19 L CA 0.971 55.912 54.840 0.170 0.000 0.755 19 L CB -1.251 40.922 42.059 0.189 0.000 0.904 19 L HN 0.230 nan 8.230 nan 0.000 0.435 20 A N 0.411 123.262 122.820 0.051 0.000 1.877 20 A HA -0.192 4.118 4.320 -0.017 0.000 0.216 20 A C 2.531 180.093 177.584 -0.038 0.000 1.186 20 A CA 1.795 53.843 52.037 0.017 0.000 0.620 20 A CB -0.757 18.243 19.000 -0.000 0.000 0.822 20 A HN 0.383 nan 8.150 nan 0.000 0.443 21 A N -0.555 122.206 122.820 -0.099 0.000 2.019 21 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 21 A C 2.065 179.567 177.584 -0.136 0.000 1.164 21 A CA 1.455 53.412 52.037 -0.133 0.000 0.644 21 A CB -0.326 18.555 19.000 -0.198 0.000 0.805 21 A HN 0.559 nan 8.150 nan 0.000 0.449 22 R N -0.705 119.711 120.500 -0.139 0.000 2.468 22 R HA 0.378 4.708 4.340 -0.017 0.000 0.280 22 R C 0.392 176.692 176.300 -0.000 0.000 0.963 22 R CA 0.279 56.324 56.100 -0.093 0.000 1.083 22 R CB 0.199 30.412 30.300 -0.144 0.000 1.200 22 R HN 0.378 nan 8.270 nan 0.000 0.541 23 A N 1.272 124.102 122.820 0.017 0.000 2.477 23 A HA 0.240 4.550 4.320 -0.017 0.000 0.246 23 A C 0.253 177.863 177.584 0.043 0.000 1.078 23 A CA -0.085 51.983 52.037 0.053 0.000 0.770 23 A CB 0.491 19.515 19.000 0.039 0.000 1.011 23 A HN 0.045 nan 8.150 nan 0.000 0.494 24 V N 3.856 123.814 119.914 0.074 0.000 2.333 24 V HA 0.168 4.278 4.120 -0.017 0.000 0.274 24 V C 0.573 176.703 176.094 0.060 0.000 1.028 24 V CA -0.387 61.961 62.300 0.080 0.000 0.851 24 V CB 0.825 32.735 31.823 0.145 0.000 1.000 24 V HN 0.946 nan 8.190 nan 0.000 0.456 25 S N 3.804 119.518 115.700 0.023 0.000 2.558 25 S HA 0.190 4.650 4.470 -0.017 0.000 0.293 25 S C 1.211 175.810 174.600 -0.002 0.000 1.292 25 S CA 0.505 58.699 58.200 -0.009 0.000 1.063 25 S CB 0.625 63.812 63.200 -0.022 0.000 0.831 25 S HN 1.053 nan 8.310 nan 0.000 0.499 26 S N 0.011 115.682 115.700 -0.049 0.000 1.762 26 S HA -0.175 4.285 4.470 -0.017 0.000 0.244 26 S C 1.090 175.740 174.600 0.084 0.000 0.965 26 S CA 1.102 59.280 58.200 -0.037 0.000 1.348 26 S CB -1.172 62.032 63.200 0.008 0.000 1.653 26 S HN 0.531 nan 8.310 nan 0.000 0.536 27 V N 2.107 122.109 119.914 0.147 0.000 2.690 27 V HA 0.241 4.352 4.120 -0.017 0.000 0.240 27 V C 0.760 177.035 176.094 0.302 0.000 1.078 27 V CA 1.450 63.910 62.300 0.265 0.000 1.102 27 V CB -0.018 31.959 31.823 0.257 0.000 0.800 27 V HN 0.724 nan 8.190 nan 0.000 0.479 28 E N -0.418 119.889 120.200 0.178 0.000 2.416 28 E HA 0.589 4.930 4.350 -0.017 0.000 0.273 28 E C -1.529 175.078 176.600 0.011 0.000 0.935 28 E CA -0.639 55.804 56.400 0.073 0.000 0.784 28 E CB 2.369 32.041 29.700 -0.047 0.000 1.301 28 E HN 0.062 nan 8.360 nan 0.000 0.454 29 T N 0.729 115.226 114.554 -0.095 0.000 2.928 29 T HA 0.437 4.777 4.350 -0.017 0.000 0.296 29 T C -0.996 173.560 174.700 -0.241 0.000 1.000 29 T CA -0.602 61.441 62.100 -0.095 0.000 0.989 29 T CB 1.490 70.381 68.868 0.040 0.000 1.005 29 T HN 0.352 nan 8.240 nan 0.000 0.442 30 V N 2.106 121.911 119.914 -0.182 0.000 2.540 30 V HA 0.936 5.046 4.120 -0.017 0.000 0.302 30 V C -0.040 175.904 176.094 -0.249 0.000 1.035 30 V CA -0.697 61.508 62.300 -0.158 0.000 0.873 30 V CB 1.458 33.308 31.823 0.046 0.000 0.992 30 V HN 1.140 nan 8.190 nan 0.000 0.428 31 A N 2.397 124.973 122.820 -0.407 0.000 2.486 31 A HA 0.695 5.005 4.320 -0.017 0.000 0.289 31 A C 0.514 178.011 177.584 -0.145 0.000 1.176 31 A CA -0.416 51.429 52.037 -0.320 0.000 0.757 31 A CB 1.118 19.801 19.000 -0.529 0.000 1.337 31 A HN 0.659 nan 8.150 nan 0.000 0.423 32 D N 0.535 120.909 120.400 -0.043 0.000 2.158 32 D HA -0.128 4.502 4.640 -0.017 0.000 0.197 32 D C 1.724 178.044 176.300 0.033 0.000 0.995 32 D CA 2.456 56.467 54.000 0.018 0.000 0.846 32 D CB 0.007 40.831 40.800 0.041 0.000 0.941 32 D HN 0.555 nan 8.370 nan 0.000 0.456 33 S N -1.726 114.008 115.700 0.057 0.000 2.650 33 S HA 0.243 4.704 4.470 -0.017 0.000 0.240 33 S C -0.015 174.673 174.600 0.147 0.000 1.007 33 S CA -0.781 57.466 58.200 0.079 0.000 0.984 33 S CB -0.126 63.135 63.200 0.101 0.000 0.910 33 S HN 0.351 nan 8.310 nan 0.000 0.509 34 Y N -2.059 118.242 120.300 0.002 0.000 2.677 34 Y HA 0.727 5.267 4.550 -0.017 0.000 0.334 34 Y C -1.871 174.114 175.900 0.142 0.000 1.196 34 Y CA -2.154 55.958 58.100 0.020 0.000 1.059 34 Y CB 0.459 38.920 38.460 0.002 0.000 1.315 34 Y HN 0.060 nan 8.280 nan 0.000 0.455 35 Y N 1.731 122.107 120.300 0.126 0.000 2.442 35 Y HA 0.899 5.440 4.550 -0.015 0.000 0.344 35 Y C -1.374 174.680 175.900 0.257 0.000 0.976 35 Y CA -0.719 57.465 58.100 0.141 0.000 1.040 35 Y CB 1.950 40.608 38.460 0.329 0.000 1.228 35 Y HN 1.132 nan 8.280 nan 0.000 0.451 36 A N 6.299 128.888 122.820 -0.386 0.000 2.520 36 A HA 0.933 5.243 4.320 -0.017 0.000 0.298 36 A C -1.500 175.876 177.584 -0.348 0.000 1.051 36 A CA -0.884 51.046 52.037 -0.179 0.000 0.690 36 A CB 1.752 20.808 19.000 0.094 0.000 1.281 36 A HN 0.955 nan 8.150 nan 0.000 0.402 37 R N -0.200 120.146 120.500 -0.257 0.000 2.712 37 R HA 0.694 5.024 4.340 -0.017 0.000 0.272 37 R C -0.500 175.654 176.300 -0.243 0.000 1.032 37 R CA -0.144 55.851 56.100 -0.176 0.000 0.874 37 R CB 0.819 31.095 30.300 -0.041 0.000 1.256 37 R HN 1.001 nan 8.270 nan 0.000 0.468 38 S N 0.877 116.497 115.700 -0.134 0.000 2.593 38 S HA 0.564 5.024 4.470 -0.017 0.000 0.269 38 S C -0.205 174.417 174.600 0.036 0.000 1.334 38 S CA -0.625 57.532 58.200 -0.072 0.000 1.015 38 S CB 0.986 64.251 63.200 0.108 0.000 0.912 38 S HN 0.531 nan 8.310 nan 0.000 0.541 39 L N 0.756 122.012 121.223 0.055 0.000 2.526 39 L HA 0.709 5.039 4.340 -0.017 0.000 0.263 39 L C -0.985 175.951 176.870 0.111 0.000 0.943 39 L CA -0.293 54.600 54.840 0.089 0.000 0.859 39 L CB 1.617 43.717 42.059 0.068 0.000 1.313 39 L HN 1.093 nan 8.230 nan 0.000 0.406 40 A N 4.297 127.195 122.820 0.130 0.000 2.330 40 A HA 0.819 5.130 4.320 -0.017 0.000 0.313 40 A C -1.437 176.228 177.584 0.135 0.000 1.124 40 A CA -0.505 51.614 52.037 0.137 0.000 0.774 40 A CB 1.663 20.747 19.000 0.139 0.000 1.198 40 A HN 0.493 nan 8.150 nan 0.000 0.465 41 V N 3.654 123.661 119.914 0.155 0.000 2.289 41 V HA 0.599 4.709 4.120 -0.017 0.000 0.272 41 V C 1.025 177.234 176.094 0.192 0.000 1.026 41 V CA 0.696 63.091 62.300 0.158 0.000 0.807 41 V CB -0.151 31.763 31.823 0.151 0.000 1.044 41 V HN 2.036 nan 8.190 nan 0.000 0.443 42 G N 4.622 113.494 108.800 0.121 0.000 2.536 42 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.280 42 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.280 42 G C 0.535 175.436 174.900 0.003 0.000 1.152 42 G CA 0.424 45.565 45.100 0.068 0.000 0.970 42 G HN 0.529 nan 8.290 nan 0.000 0.549 43 E N 0.552 120.665 120.200 -0.145 0.000 2.479 43 E HA 0.186 4.526 4.350 -0.017 0.000 0.193 43 E C -0.001 176.432 176.600 -0.278 0.000 1.049 43 E CA 0.229 56.492 56.400 -0.229 0.000 0.870 43 E CB 0.128 29.643 29.700 -0.308 0.000 0.944 43 E HN 0.462 nan 8.360 nan 0.000 0.492 44 Y N 1.008 121.336 120.300 0.047 0.000 2.350 44 Y HA 0.318 4.858 4.550 -0.017 0.000 0.340 44 Y C 0.788 176.724 175.900 0.060 0.000 1.006 44 Y CA -0.203 57.927 58.100 0.050 0.000 1.166 44 Y CB 0.738 39.225 38.460 0.045 0.000 1.168 44 Y HN -0.304 nan 8.280 nan 0.000 0.502 45 R N 1.459 122.074 120.500 0.192 0.000 2.854 45 R HA 0.873 5.203 4.340 -0.017 0.000 0.271 45 R C -0.175 176.221 176.300 0.159 0.000 0.994 45 R CA -0.937 55.255 56.100 0.153 0.000 0.945 45 R CB 2.397 32.770 30.300 0.122 0.000 1.194 45 R HN 0.871 nan 8.270 nan 0.000 0.476 46 G N -0.089 108.792 108.800 0.136 0.000 2.335 46 G HA2 0.323 4.273 3.960 -0.017 0.000 0.291 46 G HA3 0.323 4.273 3.960 -0.017 0.000 0.291 46 G C -1.906 173.000 174.900 0.010 0.000 1.261 46 G CA -0.584 44.598 45.100 0.137 0.000 0.871 46 G HN 0.342 nan 8.290 nan 0.000 0.491 47 V N 0.047 119.896 119.914 -0.108 0.000 2.540 47 V HA 0.676 4.787 4.120 -0.017 0.000 0.302 47 V C -0.159 175.817 176.094 -0.196 0.000 1.035 47 V CA -0.682 61.424 62.300 -0.324 0.000 0.873 47 V CB 1.535 32.932 31.823 -0.708 0.000 0.992 47 V HN 0.688 nan 8.190 nan 0.000 0.428 48 V N 3.321 123.154 119.914 -0.135 0.000 2.483 48 V HA 0.624 4.734 4.120 -0.017 0.000 0.295 48 V C 0.102 176.200 176.094 0.007 0.000 1.035 48 V CA -0.259 62.033 62.300 -0.014 0.000 0.896 48 V CB 2.131 33.997 31.823 0.073 0.000 0.986 48 V HN 0.966 nan 8.190 nan 0.000 0.447 49 T N 3.612 118.198 114.554 0.054 0.000 2.841 49 T HA 0.725 5.065 4.350 -0.017 0.000 0.285 49 T C -0.365 174.429 174.700 0.158 0.000 0.991 49 T CA -0.353 61.804 62.100 0.096 0.000 0.966 49 T CB 1.617 70.484 68.868 -0.001 0.000 0.962 49 T HN 0.931 nan 8.240 nan 0.000 0.438 50 A N 3.820 126.783 122.820 0.239 0.000 2.330 50 A HA 0.840 5.150 4.320 -0.017 0.000 0.313 50 A C -0.609 177.001 177.584 0.042 0.000 1.124 50 A CA -0.716 51.406 52.037 0.142 0.000 0.774 50 A CB 0.470 19.577 19.000 0.178 0.000 1.198 50 A HN 0.870 nan 8.150 nan 0.000 0.465 51 I N 4.680 125.223 120.570 -0.045 0.000 2.411 51 I HA 0.330 4.490 4.170 -0.017 0.000 0.284 51 I C -2.350 173.585 176.117 -0.303 0.000 1.012 51 I CA -2.199 59.041 61.300 -0.101 0.000 1.119 51 I CB 2.465 40.473 38.000 0.013 0.000 1.261 51 I HN 0.452 nan 8.210 nan 0.000 0.448 52 P HA 0.093 nan 4.420 nan 0.000 0.275 52 P C -1.042 176.035 177.300 -0.372 0.000 1.228 52 P CA -0.088 62.500 63.100 -0.853 0.000 0.786 52 P CB 1.393 31.819 31.700 -2.123 0.000 0.927 53 D N 2.988 123.286 120.400 -0.171 0.000 2.438 53 D HA 0.138 4.769 4.640 -0.017 0.000 0.257 53 D C 1.271 177.598 176.300 0.044 0.000 1.148 53 D CA -0.583 53.358 54.000 -0.097 0.000 0.902 53 D CB 0.215 40.877 40.800 -0.231 0.000 1.062 53 D HN -0.035 nan 8.370 nan 0.000 0.518 54 I N 2.166 122.836 120.570 0.166 0.000 2.208 54 I HA -0.221 3.939 4.170 -0.017 0.000 0.245 54 I C 2.328 178.562 176.117 0.194 0.000 1.097 54 I CA 0.985 62.480 61.300 0.326 0.000 1.363 54 I CB -1.429 36.728 38.000 0.263 0.000 1.051 54 I HN 0.411 nan 8.210 nan 0.000 0.413 55 A N 0.785 123.634 122.820 0.049 0.000 1.908 55 A HA -0.188 4.122 4.320 -0.017 0.000 0.218 55 A C 2.388 179.843 177.584 -0.215 0.000 1.181 55 A CA 1.502 53.514 52.037 -0.042 0.000 0.627 55 A CB -0.444 18.534 19.000 -0.036 0.000 0.818 55 A HN 0.399 nan 8.150 nan 0.000 0.445 56 R N -2.198 118.156 120.500 -0.243 0.000 2.362 56 R HA 0.162 4.492 4.340 -0.017 0.000 0.227 56 R C -0.571 175.401 176.300 -0.546 0.000 0.905 56 R CA 0.373 56.240 56.100 -0.388 0.000 1.067 56 R CB -0.077 30.077 30.300 -0.243 0.000 1.078 56 R HN 0.816 nan 8.270 nan 0.000 0.516 57 H N 0.104 118.756 119.070 -0.698 0.000 2.819 57 H HA -0.130 4.416 4.556 -0.016 0.000 0.315 57 H C -0.707 173.521 175.328 -1.834 0.000 1.242 57 H CA 0.389 55.489 56.048 -1.580 0.000 1.157 57 H CB -1.397 27.822 29.762 -0.904 0.000 1.451 57 H HN 0.128 nan 8.280 nan 0.000 0.430 58 T N 0.753 114.505 114.554 -1.336 0.000 2.896 58 T HA 0.541 4.881 4.350 -0.017 0.000 0.297 58 T C -0.690 173.844 174.700 -0.276 0.000 1.108 58 T CA -0.871 60.842 62.100 -0.645 0.000 1.004 58 T CB 2.553 71.139 68.868 -0.471 0.000 1.159 58 T HN 0.144 nan 8.240 nan 0.000 0.499 59 L N 2.775 123.938 121.223 -0.101 0.000 2.325 59 L HA 0.500 4.830 4.340 -0.017 0.000 0.281 59 L C -1.048 175.713 176.870 -0.182 0.000 1.004 59 L CA -0.452 54.320 54.840 -0.114 0.000 0.823 59 L CB 0.807 42.901 42.059 0.059 0.000 1.236 59 L HN 0.632 nan 8.230 nan 0.000 0.415 60 H N 6.181 125.231 119.070 -0.033 0.000 2.489 60 H HA 0.499 5.046 4.556 -0.016 0.000 0.322 60 H C -0.556 174.788 175.328 0.027 0.000 1.091 60 H CA -0.430 55.616 56.048 -0.003 0.000 1.291 60 H CB 1.604 31.343 29.762 -0.039 0.000 1.436 60 H HN 0.389 nan 8.280 nan 0.000 0.480 61 I N 2.954 123.656 120.570 0.219 0.000 2.436 61 I HA 0.144 4.304 4.170 -0.017 0.000 0.289 61 I C 0.279 176.527 176.117 0.220 0.000 1.010 61 I CA -0.598 60.821 61.300 0.198 0.000 1.098 61 I CB 1.529 39.648 38.000 0.199 0.000 1.266 61 I HN 0.545 nan 8.210 nan 0.000 0.434 62 N N 6.496 125.284 118.700 0.147 0.000 2.321 62 N HA 0.660 5.390 4.740 -0.017 0.000 0.299 62 N C -1.620 173.952 175.510 0.104 0.000 1.048 62 N CA -0.442 52.679 53.050 0.119 0.000 0.836 62 N CB 1.587 40.090 38.487 0.028 0.000 1.269 62 N HN 0.486 nan 8.380 nan 0.000 0.486 63 L N 1.793 123.100 121.223 0.140 0.000 2.346 63 L HA 0.538 4.868 4.340 -0.017 0.000 0.274 63 L C 0.372 177.290 176.870 0.080 0.000 1.007 63 L CA -1.066 53.831 54.840 0.095 0.000 0.818 63 L CB 1.832 43.962 42.059 0.118 0.000 1.284 63 L HN 0.671 nan 8.230 nan 0.000 0.424 64 S N 1.068 116.803 115.700 0.058 0.000 2.593 64 S HA 0.289 4.749 4.470 -0.017 0.000 0.269 64 S C 1.251 175.939 174.600 0.147 0.000 1.334 64 S CA -0.087 58.191 58.200 0.129 0.000 1.015 64 S CB 1.541 64.878 63.200 0.227 0.000 0.912 64 S HN 0.740 nan 8.310 nan 0.000 0.541 65 A N 2.066 124.981 122.820 0.158 0.000 2.009 65 A HA -0.032 4.278 4.320 -0.017 0.000 0.222 65 A C 2.160 179.817 177.584 0.123 0.000 1.175 65 A CA 2.006 54.115 52.037 0.121 0.000 0.651 65 A CB -1.826 17.236 19.000 0.103 0.000 0.815 65 A HN 1.259 nan 8.150 nan 0.000 0.459 66 G N -1.182 107.709 108.800 0.152 0.000 2.559 66 G HA2 0.086 4.036 3.960 -0.017 0.000 0.216 66 G HA3 0.086 4.036 3.960 -0.017 0.000 0.216 66 G C 1.205 176.213 174.900 0.180 0.000 1.126 66 G CA 0.886 46.088 45.100 0.171 0.000 0.778 66 G HN 0.488 nan 8.290 nan 0.000 0.543 67 L N -0.389 120.905 121.223 0.117 0.000 2.766 67 L HA 0.247 4.577 4.340 -0.017 0.000 0.242 67 L C 2.067 178.922 176.870 -0.025 0.000 1.136 67 L CA -0.145 54.732 54.840 0.063 0.000 0.933 67 L CB 0.219 42.317 42.059 0.064 0.000 1.241 67 L HN -0.009 nan 8.230 nan 0.000 0.522 68 E N 1.046 121.250 120.200 0.007 0.000 2.130 68 E HA -0.202 4.138 4.350 -0.017 0.000 0.196 68 E C -0.436 176.104 176.600 -0.099 0.000 0.998 68 E CA 1.463 57.864 56.400 0.001 0.000 0.806 68 E CB -1.153 28.578 29.700 0.052 0.000 0.738 68 E HN 0.419 nan 8.360 nan 0.000 0.459 69 P HA -0.102 nan 4.420 nan 0.000 0.220 69 P C 0.982 178.054 177.300 -0.380 0.000 1.148 69 P CA 1.069 63.945 63.100 -0.373 0.000 0.803 69 P CB 0.107 31.360 31.700 -0.745 0.000 0.782 70 V N -5.589 114.111 119.914 -0.357 0.000 2.854 70 V HA 0.592 4.702 4.120 -0.017 0.000 0.366 70 V C 1.495 177.504 176.094 -0.141 0.000 1.322 70 V CA -0.013 62.157 62.300 -0.217 0.000 1.243 70 V CB -0.549 31.173 31.823 -0.167 0.000 1.337 70 V HN -0.075 nan 8.190 nan 0.000 0.585 71 A N 1.701 124.429 122.820 -0.155 0.000 1.873 71 A HA -0.078 4.232 4.320 -0.017 0.000 0.218 71 A C 2.478 179.913 177.584 -0.249 0.000 1.193 71 A CA 2.711 54.612 52.037 -0.226 0.000 0.629 71 A CB -0.896 17.940 19.000 -0.274 0.000 0.826 71 A HN 1.221 nan 8.150 nan 0.000 0.447 72 A N -0.758 121.955 122.820 -0.180 0.000 1.917 72 A HA -0.253 4.057 4.320 -0.017 0.000 0.219 72 A C 2.029 179.561 177.584 -0.087 0.000 1.182 72 A CA 2.071 54.030 52.037 -0.130 0.000 0.633 72 A CB -0.593 18.364 19.000 -0.072 0.000 0.819 72 A HN 0.689 nan 8.150 nan 0.000 0.448 73 E N -1.047 119.114 120.200 -0.065 0.000 2.150 73 E HA -0.150 4.190 4.350 -0.017 0.000 0.193 73 E C 1.935 178.521 176.600 -0.023 0.000 0.985 73 E CA 1.134 57.517 56.400 -0.028 0.000 0.814 73 E CB -0.223 29.473 29.700 -0.006 0.000 0.752 73 E HN 0.679 nan 8.360 nan 0.000 0.466 74 C N 0.351 119.624 119.300 -0.046 0.000 2.425 74 C HA -0.090 4.360 4.460 -0.017 0.000 0.277 74 C C 2.471 177.450 174.990 -0.019 0.000 1.280 74 C CA 0.378 59.381 59.018 -0.024 0.000 1.744 74 C CB -0.915 26.799 27.740 -0.042 0.000 1.989 74 C HN 0.457 nan 8.230 nan 0.000 0.491 75 L N 1.183 122.364 121.223 -0.071 0.000 2.046 75 L HA -0.141 4.189 4.340 -0.017 0.000 0.208 75 L C 2.936 179.819 176.870 0.021 0.000 1.077 75 L CA 1.646 56.465 54.840 -0.035 0.000 0.747 75 L CB -0.960 41.040 42.059 -0.099 0.000 0.896 75 L HN 0.319 nan 8.230 nan 0.000 0.432 76 A N 0.390 123.213 122.820 0.006 0.000 1.908 76 A HA -0.237 4.073 4.320 -0.017 0.000 0.218 76 A C 2.345 179.948 177.584 0.032 0.000 1.181 76 A CA 1.856 53.907 52.037 0.023 0.000 0.627 76 A CB -0.396 18.610 19.000 0.011 0.000 0.818 76 A HN 0.334 nan 8.150 nan 0.000 0.445 77 K N -1.111 119.304 120.400 0.026 0.000 2.057 77 K HA -0.108 4.202 4.320 -0.017 0.000 0.207 77 K C 2.044 178.660 176.600 0.025 0.000 1.049 77 K CA 1.559 57.858 56.287 0.020 0.000 0.931 77 K CB -0.268 32.247 32.500 0.026 0.000 0.714 77 K HN 0.348 nan 8.250 nan 0.000 0.440 78 M N 0.834 120.482 119.600 0.080 0.000 2.213 78 M HA -0.111 4.359 4.480 -0.017 0.000 0.263 78 M C 2.404 178.829 176.300 0.208 0.000 1.062 78 M CA 1.580 56.980 55.300 0.168 0.000 1.105 78 M CB -1.079 31.680 32.600 0.266 0.000 1.385 78 M HN 0.168 nan 8.290 nan 0.000 0.417 79 S N -0.126 115.664 115.700 0.150 0.000 2.428 79 S HA -0.062 4.398 4.470 -0.017 0.000 0.230 79 S C 2.040 176.700 174.600 0.100 0.000 1.014 79 S CA 0.624 58.920 58.200 0.160 0.000 0.957 79 S CB -0.264 63.008 63.200 0.121 0.000 0.784 79 S HN 0.466 nan 8.310 nan 0.000 0.499 80 R N 0.073 120.592 120.500 0.032 0.000 2.093 80 R HA 0.193 4.523 4.340 -0.017 0.000 0.224 80 R C 2.354 178.593 176.300 -0.102 0.000 1.101 80 R CA 1.070 57.156 56.100 -0.024 0.000 0.979 80 R CB -0.556 29.723 30.300 -0.035 0.000 0.877 80 R HN 0.431 nan 8.270 nan 0.000 0.441 81 L N -0.095 121.022 121.223 -0.176 0.000 2.093 81 L HA -0.062 4.268 4.340 -0.017 0.000 0.208 81 L C 1.046 177.601 176.870 -0.525 0.000 1.085 81 L CA 1.808 56.395 54.840 -0.422 0.000 0.755 81 L CB -0.094 41.588 42.059 -0.628 0.000 0.904 81 L HN -0.011 nan 8.230 nan 0.000 0.435 82 F N -0.244 119.687 119.950 -0.031 0.000 2.641 82 F HA 0.240 4.756 4.527 -0.017 0.000 0.302 82 F C 0.774 176.588 175.800 0.023 0.000 1.098 82 F CA -0.368 57.640 58.000 0.014 0.000 1.318 82 F CB -0.642 38.439 39.000 0.135 0.000 1.035 82 F HN 0.084 nan 8.300 nan 0.000 0.551 83 D N 0.986 121.441 120.400 0.092 0.000 2.686 83 D HA -0.230 4.400 4.640 -0.017 0.000 0.235 83 D C 1.023 177.388 176.300 0.108 0.000 1.160 83 D CA 0.410 54.438 54.000 0.046 0.000 0.645 83 D CB -0.958 39.816 40.800 -0.043 0.000 1.039 83 D HN 0.358 nan 8.370 nan 0.000 0.423 84 L N -0.271 121.069 121.223 0.195 0.000 2.362 84 L HA -0.199 4.131 4.340 -0.017 0.000 0.219 84 L C 2.574 179.549 176.870 0.174 0.000 1.134 84 L CA 1.414 56.405 54.840 0.251 0.000 0.807 84 L CB -0.450 41.779 42.059 0.283 0.000 0.927 84 L HN 0.336 nan 8.230 nan 0.000 0.447 85 Q N -0.211 119.655 119.800 0.109 0.000 2.297 85 Q HA -0.099 4.231 4.340 -0.017 0.000 0.204 85 Q C 1.282 177.302 176.000 0.032 0.000 0.962 85 Q CA 0.576 56.424 55.803 0.074 0.000 0.879 85 Q CB -1.090 27.686 28.738 0.064 0.000 0.947 85 Q HN 0.369 nan 8.270 nan 0.000 0.462 86 C N 2.844 122.143 119.300 -0.001 0.000 2.592 86 C HA 0.128 4.578 4.460 -0.017 0.000 0.408 86 C C 0.088 174.992 174.990 -0.144 0.000 1.436 86 C CA -0.337 58.614 59.018 -0.112 0.000 1.595 86 C CB -1.239 26.388 27.740 -0.189 0.000 2.487 86 C HN 0.566 nan 8.230 nan 0.000 0.610 87 N N 7.823 126.400 118.700 -0.206 0.000 2.589 87 N HA 0.282 5.012 4.740 -0.017 0.000 0.232 87 N C -1.092 174.232 175.510 -0.309 0.000 1.015 87 N CA -2.033 50.907 53.050 -0.184 0.000 0.931 87 N CB 1.414 39.820 38.487 -0.136 0.000 1.150 87 N HN 0.536 nan 8.380 nan 0.000 0.512 88 P HA -0.156 nan 4.420 nan 0.000 0.218 88 P C 0.804 177.926 177.300 -0.296 0.000 1.148 88 P CA 1.195 64.082 63.100 -0.356 0.000 0.822 88 P CB 0.650 32.177 31.700 -0.289 0.000 0.784 89 Q N -0.362 119.315 119.800 -0.204 0.000 2.124 89 Q HA -0.089 4.241 4.340 -0.017 0.000 0.202 89 Q C 2.391 178.288 176.000 -0.171 0.000 0.977 89 Q CA 1.307 57.017 55.803 -0.155 0.000 0.850 89 Q CB -0.681 27.999 28.738 -0.097 0.000 0.901 89 Q HN 0.294 nan 8.270 nan 0.000 0.429 90 I N -0.743 119.698 120.570 -0.215 0.000 2.202 90 I HA -0.251 3.909 4.170 -0.017 0.000 0.242 90 I C 1.948 177.865 176.117 -0.334 0.000 1.091 90 I CA 0.850 62.028 61.300 -0.204 0.000 1.368 90 I CB -0.297 37.586 38.000 -0.195 0.000 1.058 90 I HN 0.065 nan 8.210 nan 0.000 0.410 91 V N 1.304 120.842 119.914 -0.627 0.000 2.261 91 V HA -0.263 3.847 4.120 -0.017 0.000 0.246 91 V C 2.161 178.035 176.094 -0.367 0.000 1.047 91 V CA 1.961 63.793 62.300 -0.780 0.000 1.015 91 V CB -0.882 30.300 31.823 -1.069 0.000 0.642 91 V HN 0.444 nan 8.190 nan 0.000 0.446 92 N N 1.047 119.557 118.700 -0.317 0.000 2.166 92 N HA -0.118 4.612 4.740 -0.017 0.000 0.186 92 N C 1.885 177.323 175.510 -0.120 0.000 1.019 92 N CA 1.647 54.571 53.050 -0.210 0.000 0.856 92 N CB -0.670 37.696 38.487 -0.202 0.000 0.993 92 N HN 0.545 nan 8.380 nan 0.000 0.426 93 G N 0.044 108.781 108.800 -0.104 0.000 2.498 93 G HA2 -0.036 3.914 3.960 -0.017 0.000 0.219 93 G HA3 -0.036 3.914 3.960 -0.017 0.000 0.219 93 G C 1.476 176.385 174.900 0.014 0.000 1.119 93 G CA 0.998 46.073 45.100 -0.041 0.000 0.766 93 G HN 0.463 nan 8.290 nan 0.000 0.552 94 A N 0.098 122.941 122.820 0.039 0.000 1.920 94 A HA 0.395 4.705 4.320 -0.017 0.000 0.209 94 A C 2.176 179.863 177.584 0.171 0.000 1.229 94 A CA 0.155 52.284 52.037 0.153 0.000 0.671 94 A CB -0.127 19.075 19.000 0.335 0.000 0.886 94 A HN 0.239 nan 8.150 nan 0.000 0.461 95 L N -0.328 120.963 121.223 0.114 0.000 2.362 95 L HA 0.079 4.409 4.340 -0.017 0.000 0.219 95 L C 1.908 178.820 176.870 0.070 0.000 1.134 95 L CA 0.503 55.404 54.840 0.101 0.000 0.807 95 L CB -1.035 40.975 42.059 -0.082 0.000 0.927 95 L HN 0.657 nan 8.230 nan 0.000 0.447 96 G N 0.662 109.478 108.800 0.026 0.000 2.596 96 G HA2 -0.453 3.497 3.960 -0.017 0.000 0.295 96 G HA3 -0.453 3.497 3.960 -0.017 0.000 0.295 96 G C 0.935 175.824 174.900 -0.020 0.000 1.240 96 G CA 0.716 45.827 45.100 0.019 0.000 0.985 96 G HN 0.339 nan 8.290 nan 0.000 0.555 97 R N -0.230 120.284 120.500 0.023 0.000 2.133 97 R HA -0.119 4.211 4.340 -0.017 0.000 0.247 97 R C 2.772 179.058 176.300 -0.022 0.000 1.151 97 R CA 2.400 58.508 56.100 0.015 0.000 0.971 97 R CB -0.496 29.843 30.300 0.064 0.000 0.866 97 R HN 0.594 nan 8.270 nan 0.000 0.447 98 L N 0.150 121.365 121.223 -0.014 0.000 2.043 98 L HA -0.109 4.221 4.340 -0.017 0.000 0.212 98 L C 1.840 178.444 176.870 -0.443 0.000 1.075 98 L CA 2.435 57.201 54.840 -0.123 0.000 0.752 98 L CB -0.780 41.162 42.059 -0.195 0.000 0.891 98 L HN 0.345 nan 8.230 nan 0.000 0.432 99 G N -2.762 105.685 108.800 -0.589 0.000 3.393 99 G HA2 0.283 4.234 3.960 -0.017 0.000 0.255 99 G HA3 0.283 4.234 3.960 -0.017 0.000 0.255 99 G C 1.376 176.043 174.900 -0.388 0.000 1.097 99 G CA 0.375 44.909 45.100 -0.943 0.000 0.780 99 G HN 0.538 nan 8.290 nan 0.000 0.540 100 A N 0.911 123.596 122.820 -0.225 0.000 1.972 100 A HA 0.259 4.569 4.320 -0.017 0.000 0.219 100 A C 2.640 180.171 177.584 -0.088 0.000 1.169 100 A CA 2.068 54.031 52.037 -0.122 0.000 0.635 100 A CB -0.318 18.640 19.000 -0.069 0.000 0.810 100 A HN 0.625 nan 8.150 nan 0.000 0.446 101 A N -0.250 122.522 122.820 -0.080 0.000 1.897 101 A HA 0.024 4.334 4.320 -0.017 0.000 0.215 101 A C 1.515 179.075 177.584 -0.039 0.000 1.181 101 A CA 0.850 52.866 52.037 -0.035 0.000 0.620 101 A CB -0.061 18.939 19.000 -0.000 0.000 0.821 101 A HN 0.488 nan 8.150 nan 0.000 0.443 102 R N -0.208 120.259 120.500 -0.055 0.000 2.651 102 R HA 0.215 4.546 4.340 -0.017 0.000 0.282 102 R C -2.348 173.898 176.300 -0.090 0.000 1.565 102 R CA -1.502 54.550 56.100 -0.080 0.000 1.661 102 R CB 0.702 30.921 30.300 -0.135 0.000 1.189 102 R HN 0.283 nan 8.270 nan 0.000 0.621 103 P HA -0.133 nan 4.420 nan 0.000 0.226 103 P C 0.880 178.049 177.300 -0.219 0.000 1.146 103 P CA 1.159 64.170 63.100 -0.149 0.000 0.773 103 P CB 0.336 31.961 31.700 -0.125 0.000 0.772 104 G N -0.164 108.488 108.800 -0.246 0.000 3.284 104 G HA2 0.089 4.039 3.960 -0.017 0.000 0.236 104 G HA3 0.089 4.039 3.960 -0.017 0.000 0.236 104 G C 0.443 175.013 174.900 -0.550 0.000 1.158 104 G CA -0.193 44.693 45.100 -0.357 0.000 0.774 104 G HN 0.155 nan 8.290 nan 0.000 0.545 105 L N 1.408 122.293 121.223 -0.563 0.000 2.514 105 L HA 0.317 4.647 4.340 -0.017 0.000 0.280 105 L C -0.226 176.226 176.870 -0.697 0.000 1.223 105 L CA 0.713 55.052 54.840 -0.835 0.000 0.864 105 L CB 0.447 41.898 42.059 -1.015 0.000 1.118 105 L HN 0.097 nan 8.230 nan 0.000 0.494 106 R N 4.070 124.194 120.500 -0.626 0.000 2.867 106 R HA 0.444 4.774 4.340 -0.017 0.000 0.268 106 R C -1.034 175.148 176.300 -0.196 0.000 1.014 106 R CA -0.990 54.872 56.100 -0.398 0.000 0.946 106 R CB 1.574 31.483 30.300 -0.651 0.000 1.208 106 R HN 0.653 nan 8.270 nan 0.000 0.477 107 L N 3.928 125.065 121.223 -0.143 0.000 2.268 107 L HA 0.354 4.684 4.340 -0.017 0.000 0.289 107 L C -2.093 174.608 176.870 -0.282 0.000 1.064 107 L CA -1.731 52.946 54.840 -0.272 0.000 0.824 107 L CB 1.278 43.095 42.059 -0.404 0.000 1.202 107 L HN 0.170 nan 8.230 nan 0.000 0.433 108 P HA 0.120 nan 4.420 nan 0.000 0.270 108 P C 0.021 177.100 177.300 -0.368 0.000 1.242 108 P CA -0.005 62.820 63.100 -0.458 0.000 0.768 108 P CB 1.125 32.305 31.700 -0.867 0.000 0.820 109 G N 2.401 111.004 108.800 -0.327 0.000 2.975 109 G HA2 0.506 4.456 3.960 -0.017 0.000 0.159 109 G HA3 0.506 4.456 3.960 -0.017 0.000 0.159 109 G C -0.336 174.398 174.900 -0.276 0.000 1.525 109 G CA -0.089 44.840 45.100 -0.286 0.000 1.075 109 G HN 0.665 nan 8.290 nan 0.000 0.574 110 C N -3.783 115.374 119.300 -0.239 0.000 3.332 110 C HA 0.708 5.158 4.460 -0.017 0.000 0.329 110 C C 0.777 175.675 174.990 -0.154 0.000 1.434 110 C CA -0.207 58.691 59.018 -0.200 0.000 1.314 110 C CB 1.184 28.810 27.740 -0.190 0.000 1.664 110 C HN 0.722 nan 8.230 nan 0.000 0.457 111 V N 0.645 120.493 119.914 -0.109 0.000 3.643 111 V HA 0.324 4.434 4.120 -0.017 0.000 0.280 111 V C -0.226 175.859 176.094 -0.016 0.000 1.351 111 V CA 1.682 63.951 62.300 -0.051 0.000 1.073 111 V CB -0.438 31.377 31.823 -0.012 0.000 0.863 111 V HN 1.025 nan 8.190 nan 0.000 0.436 112 D N -1.636 118.744 120.400 -0.033 0.000 2.804 112 D HA 0.466 5.096 4.640 -0.017 0.000 0.209 112 D C 0.628 176.947 176.300 0.033 0.000 1.314 112 D CA 0.353 54.369 54.000 0.028 0.000 0.894 112 D CB 1.565 42.400 40.800 0.058 0.000 1.615 112 D HN 0.026 nan 8.370 nan 0.000 0.571 113 A N 3.279 126.168 122.820 0.115 0.000 1.908 113 A HA -0.094 4.216 4.320 -0.017 0.000 0.218 113 A C 1.886 179.661 177.584 0.318 0.000 1.181 113 A CA 1.379 53.537 52.037 0.201 0.000 0.627 113 A CB -0.792 18.399 19.000 0.320 0.000 0.818 113 A HN 0.637 nan 8.150 nan 0.000 0.445 114 F N 0.919 120.954 119.950 0.142 0.000 2.026 114 F HA -0.213 4.304 4.527 -0.018 0.000 0.296 114 F C 2.209 178.042 175.800 0.054 0.000 1.133 114 F CA 2.306 60.369 58.000 0.105 0.000 1.188 114 F CB -0.809 38.256 39.000 0.108 0.000 0.968 114 F HN 0.471 nan 8.300 nan 0.000 0.476 115 E N -0.343 119.711 120.200 -0.244 0.000 2.086 115 E HA -0.398 3.942 4.350 -0.017 0.000 0.200 115 E C 2.256 178.564 176.600 -0.487 0.000 1.012 115 E CA 1.829 57.806 56.400 -0.706 0.000 0.812 115 E CB -0.401 28.758 29.700 -0.902 0.000 0.743 115 E HN 0.520 nan 8.360 nan 0.000 0.453 116 Q N 0.039 119.704 119.800 -0.224 0.000 2.084 116 Q HA -0.084 4.246 4.340 -0.017 0.000 0.202 116 Q C 2.013 178.034 176.000 0.035 0.000 0.978 116 Q CA 2.073 57.819 55.803 -0.095 0.000 0.844 116 Q CB -0.869 27.812 28.738 -0.096 0.000 0.898 116 Q HN 0.386 nan 8.270 nan 0.000 0.426 117 G N -0.559 108.284 108.800 0.072 0.000 2.440 117 G HA2 -0.216 3.734 3.960 -0.017 0.000 0.218 117 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.218 117 G C 1.457 176.272 174.900 -0.141 0.000 1.154 117 G CA 1.053 46.047 45.100 -0.177 0.000 0.767 117 G HN 0.313 nan 8.290 nan 0.000 0.552 118 V N 0.697 120.482 119.914 -0.214 0.000 2.343 118 V HA -0.186 3.924 4.120 -0.017 0.000 0.247 118 V C 2.941 179.051 176.094 0.027 0.000 1.051 118 V CA 2.069 64.301 62.300 -0.115 0.000 1.036 118 V CB -0.464 31.290 31.823 -0.116 0.000 0.654 118 V HN 0.334 nan 8.190 nan 0.000 0.451 119 R N 0.039 120.556 120.500 0.028 0.000 2.096 119 R HA -0.096 4.234 4.340 -0.017 0.000 0.235 119 R C 2.428 178.836 176.300 0.180 0.000 1.127 119 R CA 1.351 57.513 56.100 0.104 0.000 0.968 119 R CB -0.575 29.768 30.300 0.071 0.000 0.861 119 R HN 0.542 nan 8.270 nan 0.000 0.440 120 A N 1.273 124.213 122.820 0.199 0.000 1.902 120 A HA -0.145 4.165 4.320 -0.017 0.000 0.217 120 A C 2.125 179.882 177.584 0.290 0.000 1.181 120 A CA 1.247 53.481 52.037 0.328 0.000 0.623 120 A CB -0.392 18.765 19.000 0.260 0.000 0.818 120 A HN 0.174 nan 8.150 nan 0.000 0.443 121 I N -0.463 120.206 120.570 0.165 0.000 2.233 121 I HA -0.171 3.989 4.170 -0.017 0.000 0.243 121 I C 2.085 178.276 176.117 0.123 0.000 1.093 121 I CA 0.843 62.229 61.300 0.144 0.000 1.380 121 I CB -0.257 37.794 38.000 0.085 0.000 1.067 121 I HN 0.242 nan 8.210 nan 0.000 0.413 122 L N 0.509 121.796 121.223 0.107 0.000 2.353 122 L HA -0.093 4.237 4.340 -0.017 0.000 0.220 122 L C 2.173 179.087 176.870 0.074 0.000 1.133 122 L CA 0.986 55.876 54.840 0.083 0.000 0.798 122 L CB -0.810 41.302 42.059 0.088 0.000 0.922 122 L HN 0.329 nan 8.230 nan 0.000 0.445 123 G N -1.018 107.853 108.800 0.118 0.000 3.042 123 G HA2 0.028 3.978 3.960 -0.017 0.000 0.212 123 G HA3 0.028 3.978 3.960 -0.017 0.000 0.212 123 G C 0.521 175.429 174.900 0.013 0.000 1.166 123 G CA -0.369 44.784 45.100 0.088 0.000 0.767 123 G HN 0.324 nan 8.290 nan 0.000 0.546 124 Q N -0.216 119.591 119.800 0.012 0.000 2.313 124 Q HA 0.321 4.651 4.340 -0.017 0.000 0.266 124 Q C 0.535 176.427 176.000 -0.180 0.000 0.989 124 Q CA -0.509 55.212 55.803 -0.137 0.000 0.890 124 Q CB 1.311 30.028 28.738 -0.036 0.000 1.200 124 Q HN 0.084 nan 8.270 nan 0.000 0.396 125 L N 1.703 122.750 121.223 -0.294 0.000 4.137 125 L HA -0.262 4.068 4.340 -0.017 0.000 0.421 125 L C -0.731 176.030 176.870 -0.183 0.000 1.162 125 L CA 1.224 55.919 54.840 -0.241 0.000 0.978 125 L CB -1.265 40.686 42.059 -0.180 0.000 1.957 125 L HN 0.527 nan 8.230 nan 0.000 0.978 126 V N -4.708 115.107 119.914 -0.165 0.000 3.167 126 V HA 0.933 5.043 4.120 -0.017 0.000 0.310 126 V C 0.470 176.492 176.094 -0.120 0.000 1.207 126 V CA -0.323 61.903 62.300 -0.123 0.000 1.059 126 V CB 1.688 33.462 31.823 -0.082 0.000 1.079 126 V HN 0.506 nan 8.190 nan 0.000 0.446 127 S N -0.086 115.555 115.700 -0.099 0.000 2.603 127 S HA 0.357 4.817 4.470 -0.017 0.000 0.268 127 S C 1.022 175.565 174.600 -0.095 0.000 1.317 127 S CA 0.127 58.268 58.200 -0.098 0.000 1.012 127 S CB 1.292 64.442 63.200 -0.083 0.000 0.926 127 S HN 1.117 nan 8.310 nan 0.000 0.539 128 V N 2.271 122.114 119.914 -0.118 0.000 2.324 128 V HA -0.240 3.870 4.120 -0.017 0.000 0.250 128 V C 2.950 178.990 176.094 -0.090 0.000 1.060 128 V CA 2.484 64.709 62.300 -0.125 0.000 1.042 128 V CB -1.812 29.899 31.823 -0.186 0.000 0.650 128 V HN 1.033 nan 8.190 nan 0.000 0.450 129 A N -0.912 121.858 122.820 -0.082 0.000 1.902 129 A HA -0.269 4.041 4.320 -0.017 0.000 0.217 129 A C 2.202 179.760 177.584 -0.043 0.000 1.181 129 A CA 2.361 54.362 52.037 -0.060 0.000 0.623 129 A CB -0.491 18.476 19.000 -0.056 0.000 0.818 129 A HN 0.501 nan 8.150 nan 0.000 0.443 130 M N -0.196 119.376 119.600 -0.046 0.000 2.067 130 M HA -0.112 4.358 4.480 -0.017 0.000 0.260 130 M C 2.301 178.588 176.300 -0.021 0.000 1.069 130 M CA 1.857 57.136 55.300 -0.035 0.000 1.117 130 M CB -0.321 32.252 32.600 -0.045 0.000 1.334 130 M HN 0.411 nan 8.290 nan 0.000 0.407 131 A N -0.042 122.765 122.820 -0.022 0.000 1.917 131 A HA -0.149 4.161 4.320 -0.017 0.000 0.219 131 A C 2.312 179.909 177.584 0.021 0.000 1.182 131 A CA 2.234 54.274 52.037 0.005 0.000 0.633 131 A CB -1.453 17.552 19.000 0.008 0.000 0.819 131 A HN 0.660 nan 8.150 nan 0.000 0.448 132 A N 0.855 123.679 122.820 0.006 0.000 1.883 132 A HA -0.208 4.102 4.320 -0.017 0.000 0.217 132 A C 2.051 179.649 177.584 0.023 0.000 1.186 132 A CA 2.456 54.504 52.037 0.018 0.000 0.624 132 A CB -0.534 18.463 19.000 -0.005 0.000 0.822 132 A HN 0.695 nan 8.150 nan 0.000 0.444 133 K N -0.606 119.798 120.400 0.006 0.000 2.057 133 K HA -0.003 4.307 4.320 -0.017 0.000 0.206 133 K C 1.613 178.221 176.600 0.013 0.000 1.050 133 K CA 1.377 57.667 56.287 0.005 0.000 0.935 133 K CB -0.761 31.735 32.500 -0.007 0.000 0.715 133 K HN 0.229 nan 8.250 nan 0.000 0.439 134 L N 1.958 123.191 121.223 0.016 0.000 1.989 134 L HA -0.175 4.155 4.340 -0.017 0.000 0.211 134 L C 2.088 178.983 176.870 0.041 0.000 1.071 134 L CA 2.253 57.107 54.840 0.024 0.000 0.749 134 L CB -1.059 41.015 42.059 0.025 0.000 0.890 134 L HN 0.419 nan 8.230 nan 0.000 0.431 135 T N -0.468 114.124 114.554 0.063 0.000 2.720 135 T HA -0.222 4.118 4.350 -0.017 0.000 0.268 135 T C 1.892 176.635 174.700 0.071 0.000 1.037 135 T CA 1.307 63.466 62.100 0.100 0.000 1.144 135 T CB -0.575 68.393 68.868 0.167 0.000 0.864 135 T HN 0.498 nan 8.240 nan 0.000 0.444 136 A N 2.025 124.879 122.820 0.057 0.000 1.908 136 A HA -0.188 4.122 4.320 -0.017 0.000 0.218 136 A C 2.397 179.983 177.584 0.003 0.000 1.181 136 A CA 1.642 53.701 52.037 0.036 0.000 0.627 136 A CB -0.523 18.491 19.000 0.024 0.000 0.818 136 A HN 0.482 nan 8.150 nan 0.000 0.445 137 R N -0.736 119.764 120.500 0.000 0.000 2.073 137 R HA -0.067 4.263 4.340 -0.017 0.000 0.234 137 R C 2.020 178.306 176.300 -0.024 0.000 1.134 137 R CA 1.396 57.486 56.100 -0.017 0.000 0.952 137 R CB -0.735 29.560 30.300 -0.009 0.000 0.850 137 R HN 0.377 nan 8.270 nan 0.000 0.433 138 V N 1.505 121.424 119.914 0.008 0.000 2.332 138 V HA -0.299 3.811 4.120 -0.017 0.000 0.248 138 V C 2.530 178.611 176.094 -0.021 0.000 1.055 138 V CA 2.056 64.387 62.300 0.052 0.000 1.038 138 V CB -0.869 30.973 31.823 0.033 0.000 0.651 138 V HN 0.435 nan 8.190 nan 0.000 0.450 139 A N -0.933 121.820 122.820 -0.113 0.000 1.851 139 A HA -0.323 3.987 4.320 -0.017 0.000 0.216 139 A C 2.274 179.808 177.584 -0.082 0.000 1.195 139 A CA 2.185 54.124 52.037 -0.164 0.000 0.622 139 A CB -0.687 18.259 19.000 -0.089 0.000 0.831 139 A HN 0.556 nan 8.150 nan 0.000 0.444 140 Q N -1.188 118.574 119.800 -0.063 0.000 2.181 140 Q HA -0.192 4.138 4.340 -0.017 0.000 0.205 140 Q C 1.971 177.897 176.000 -0.123 0.000 0.980 140 Q CA 1.660 57.423 55.803 -0.067 0.000 0.862 140 Q CB -0.176 28.529 28.738 -0.056 0.000 0.905 140 Q HN 0.551 nan 8.270 nan 0.000 0.429 141 L N -0.656 120.445 121.223 -0.204 0.000 2.072 141 L HA -0.111 4.219 4.340 -0.017 0.000 0.205 141 L C 0.974 177.504 176.870 -0.566 0.000 1.079 141 L CA 1.814 56.391 54.840 -0.437 0.000 0.752 141 L CB -0.331 41.343 42.059 -0.642 0.000 0.906 141 L HN 0.210 nan 8.230 nan 0.000 0.436 142 Y N -0.793 119.474 120.300 -0.055 0.000 2.481 142 Y HA 0.494 5.034 4.550 -0.016 0.000 0.247 142 Y C 1.357 177.232 175.900 -0.042 0.000 1.151 142 Y CA -0.278 57.796 58.100 -0.043 0.000 1.238 142 Y CB -0.438 37.995 38.460 -0.044 0.000 1.179 142 Y HN 0.108 nan 8.280 nan 0.000 0.524 143 G N 0.051 108.874 108.800 0.039 0.000 2.528 143 G HA2 0.349 4.299 3.960 -0.017 0.000 0.289 143 G HA3 0.349 4.299 3.960 -0.017 0.000 0.289 143 G C -0.499 174.434 174.900 0.055 0.000 1.192 143 G CA -0.450 44.675 45.100 0.041 0.000 0.921 143 G HN -0.062 nan 8.290 nan 0.000 0.512 144 E N 0.216 120.463 120.200 0.078 0.000 2.092 144 E HA 0.185 4.525 4.350 -0.017 0.000 0.271 144 E C 0.157 176.810 176.600 0.089 0.000 0.919 144 E CA -0.488 55.957 56.400 0.075 0.000 0.760 144 E CB 1.692 31.441 29.700 0.080 0.000 1.106 144 E HN 0.523 nan 8.360 nan 0.000 0.408 145 R N 3.758 124.302 120.500 0.074 0.000 2.491 145 R HA 0.200 4.530 4.340 -0.017 0.000 0.283 145 R C -0.186 176.175 176.300 0.102 0.000 1.072 145 R CA -0.361 55.794 56.100 0.091 0.000 1.048 145 R CB 0.445 30.783 30.300 0.063 0.000 0.983 145 R HN 0.421 nan 8.270 nan 0.000 0.450 146 L N 4.350 125.660 121.223 0.146 0.000 2.367 146 L HA 0.063 4.393 4.340 -0.017 0.000 0.275 146 L C 0.776 177.700 176.870 0.090 0.000 1.129 146 L CA -0.453 54.475 54.840 0.147 0.000 0.839 146 L CB 1.159 43.368 42.059 0.250 0.000 1.133 146 L HN 0.759 nan 8.230 nan 0.000 0.453 147 D N 1.278 121.700 120.400 0.036 0.000 2.123 147 D HA -0.149 4.481 4.640 -0.017 0.000 0.200 147 D C 1.439 177.680 176.300 -0.098 0.000 0.976 147 D CA 1.410 55.400 54.000 -0.016 0.000 0.831 147 D CB 0.018 40.806 40.800 -0.020 0.000 0.974 147 D HN 0.692 nan 8.370 nan 0.000 0.469 148 D N -0.653 119.634 120.400 -0.189 0.000 2.269 148 D HA -0.127 4.503 4.640 -0.017 0.000 0.208 148 D C 0.016 175.739 176.300 -0.963 0.000 0.963 148 D CA 0.591 54.255 54.000 -0.559 0.000 0.864 148 D CB -0.325 40.084 40.800 -0.652 0.000 0.936 148 D HN 0.185 nan 8.370 nan 0.000 0.505 149 F N -0.837 119.170 119.950 0.095 0.000 2.872 149 F HA 0.347 4.865 4.527 -0.016 0.000 0.365 149 F C -2.008 173.887 175.800 0.159 0.000 1.296 149 F CA -2.444 55.644 58.000 0.147 0.000 1.199 149 F CB 1.827 40.951 39.000 0.208 0.000 1.687 149 F HN -0.255 nan 8.300 nan 0.000 0.604 150 P HA -0.262 nan 4.420 nan 0.000 0.218 150 P C 1.410 178.774 177.300 0.107 0.000 1.152 150 P CA 1.796 64.962 63.100 0.110 0.000 0.857 150 P CB 0.238 31.972 31.700 0.056 0.000 0.787 151 E N -2.031 118.227 120.200 0.098 0.000 2.478 151 E HA -0.122 4.218 4.350 -0.017 0.000 0.198 151 E C -0.025 176.505 176.600 -0.116 0.000 1.046 151 E CA 0.691 57.069 56.400 -0.038 0.000 0.870 151 E CB -0.606 29.021 29.700 -0.121 0.000 0.818 151 E HN 0.342 nan 8.360 nan 0.000 0.527 152 Y N 0.548 120.913 120.300 0.108 0.000 2.387 152 Y HA 0.511 5.051 4.550 -0.016 0.000 0.336 152 Y C 0.200 176.159 175.900 0.097 0.000 1.067 152 Y CA -1.064 57.096 58.100 0.100 0.000 1.114 152 Y CB 1.748 40.278 38.460 0.117 0.000 1.208 152 Y HN -0.069 nan 8.280 nan 0.000 0.458 153 I N 2.550 123.285 120.570 0.276 0.000 2.533 153 I HA 0.461 4.621 4.170 -0.017 0.000 0.290 153 I C -1.122 175.116 176.117 0.202 0.000 1.056 153 I CA -0.648 60.764 61.300 0.186 0.000 1.057 153 I CB 0.862 38.928 38.000 0.109 0.000 1.240 153 I HN 0.598 nan 8.210 nan 0.000 0.423 154 C N 6.443 125.852 119.300 0.180 0.000 2.653 154 C HA 0.182 4.632 4.460 -0.017 0.000 0.421 154 C C 0.423 175.547 174.990 0.224 0.000 1.334 154 C CA -0.300 58.840 59.018 0.203 0.000 1.885 154 C CB -0.540 27.304 27.740 0.174 0.000 2.645 154 C HN 0.641 nan 8.230 nan 0.000 0.601 155 F N 4.529 124.559 119.950 0.134 0.000 2.602 155 F HA 0.199 4.717 4.527 -0.015 0.000 0.367 155 F C -1.595 174.308 175.800 0.172 0.000 1.126 155 F CA -1.018 57.066 58.000 0.140 0.000 1.321 155 F CB 0.202 39.278 39.000 0.127 0.000 1.094 155 F HN 0.474 nan 8.300 nan 0.000 0.594 156 P HA -0.011 nan 4.420 nan 0.000 0.263 156 P C -0.737 176.773 177.300 0.349 0.000 1.175 156 P CA 0.165 63.293 63.100 0.047 0.000 0.761 156 P CB 0.271 31.908 31.700 -0.105 0.000 0.794 157 T N 1.331 116.028 114.554 0.239 0.000 2.882 157 T HA 0.250 4.590 4.350 -0.017 0.000 0.287 157 T C -1.895 172.832 174.700 0.045 0.000 1.014 157 T CA -1.765 60.439 62.100 0.173 0.000 1.049 157 T CB 0.610 69.523 68.868 0.074 0.000 1.001 157 T HN 0.126 nan 8.240 nan 0.000 0.525 158 P HA -0.160 nan 4.420 nan 0.000 0.215 158 P C 2.025 179.199 177.300 -0.210 0.000 1.153 158 P CA 1.059 63.817 63.100 -0.571 0.000 0.853 158 P CB -0.006 31.223 31.700 -0.785 0.000 0.788 159 Q N -0.271 119.446 119.800 -0.139 0.000 2.096 159 Q HA -0.215 4.115 4.340 -0.017 0.000 0.204 159 Q C 2.146 178.118 176.000 -0.047 0.000 0.982 159 Q CA 1.567 57.324 55.803 -0.077 0.000 0.850 159 Q CB -1.063 27.646 28.738 -0.048 0.000 0.901 159 Q HN 0.158 nan 8.270 nan 0.000 0.422 160 R N 1.038 121.525 120.500 -0.021 0.000 2.066 160 R HA 0.077 4.407 4.340 -0.017 0.000 0.232 160 R C 2.399 178.635 176.300 -0.106 0.000 1.131 160 R CA 1.043 57.143 56.100 0.001 0.000 0.955 160 R CB -0.607 29.737 30.300 0.074 0.000 0.851 160 R HN 0.323 nan 8.270 nan 0.000 0.432 161 L N -0.267 120.890 121.223 -0.111 0.000 2.291 161 L HA 0.009 4.339 4.340 -0.017 0.000 0.214 161 L C 2.102 178.890 176.870 -0.137 0.000 1.120 161 L CA 0.925 55.641 54.840 -0.207 0.000 0.799 161 L CB -0.335 41.741 42.059 0.029 0.000 0.925 161 L HN 0.319 nan 8.230 nan 0.000 0.446 162 A N -0.240 122.532 122.820 -0.081 0.000 1.968 162 A HA 0.015 4.325 4.320 -0.017 0.000 0.217 162 A C 2.060 179.608 177.584 -0.060 0.000 1.169 162 A CA 1.260 53.260 52.037 -0.061 0.000 0.638 162 A CB -0.330 18.630 19.000 -0.067 0.000 0.812 162 A HN 0.337 nan 8.150 nan 0.000 0.446 163 A N -0.713 122.068 122.820 -0.064 0.000 2.411 163 A HA 0.656 4.966 4.320 -0.017 0.000 0.251 163 A C 0.908 178.471 177.584 -0.035 0.000 1.317 163 A CA 0.449 52.465 52.037 -0.035 0.000 0.904 163 A CB -0.912 18.081 19.000 -0.012 0.000 0.993 163 A HN 0.771 nan 8.150 nan 0.000 0.504 164 A N 0.010 122.768 122.820 -0.104 0.000 2.304 164 A HA 0.505 4.815 4.320 -0.017 0.000 0.301 164 A C -0.324 177.252 177.584 -0.013 0.000 1.132 164 A CA -0.388 51.587 52.037 -0.103 0.000 0.819 164 A CB 0.233 18.968 19.000 -0.441 0.000 1.094 164 A HN 0.371 nan 8.150 nan 0.000 0.492 165 D N 1.912 122.349 120.400 0.060 0.000 2.317 165 D HA 0.358 4.988 4.640 -0.017 0.000 0.252 165 D C -1.715 174.616 176.300 0.051 0.000 1.174 165 D CA -1.439 52.592 54.000 0.053 0.000 0.866 165 D CB 1.019 41.858 40.800 0.065 0.000 1.127 165 D HN 0.129 nan 8.370 nan 0.000 0.467 166 P HA -0.217 nan 4.420 nan 0.000 0.217 166 P C 1.017 178.340 177.300 0.039 0.000 1.151 166 P CA 1.085 64.203 63.100 0.029 0.000 0.849 166 P CB 0.237 31.950 31.700 0.021 0.000 0.787 167 Q N -0.786 119.037 119.800 0.039 0.000 2.123 167 Q HA -0.030 4.300 4.340 -0.017 0.000 0.199 167 Q C 2.156 178.185 176.000 0.048 0.000 0.966 167 Q CA 1.710 57.535 55.803 0.036 0.000 0.845 167 Q CB -1.266 27.489 28.738 0.028 0.000 0.907 167 Q HN 0.125 nan 8.270 nan 0.000 0.439 168 A N -0.132 122.730 122.820 0.070 0.000 1.940 168 A HA -0.157 4.153 4.320 -0.017 0.000 0.219 168 A C 2.023 179.667 177.584 0.100 0.000 1.176 168 A CA 1.306 53.395 52.037 0.086 0.000 0.631 168 A CB -0.679 18.401 19.000 0.134 0.000 0.814 168 A HN 0.416 nan 8.150 nan 0.000 0.446 169 L N -0.796 120.498 121.223 0.118 0.000 2.072 169 L HA -0.150 4.181 4.340 -0.017 0.000 0.205 169 L C 2.601 179.510 176.870 0.064 0.000 1.079 169 L CA 1.758 56.664 54.840 0.111 0.000 0.752 169 L CB -0.377 41.735 42.059 0.090 0.000 0.906 169 L HN 0.469 nan 8.230 nan 0.000 0.436 170 K N 0.698 121.127 120.400 0.047 0.000 2.063 170 K HA -0.223 4.087 4.320 -0.017 0.000 0.208 170 K C 2.120 178.735 176.600 0.025 0.000 1.048 170 K CA 1.484 57.789 56.287 0.030 0.000 0.928 170 K CB -0.148 32.366 32.500 0.023 0.000 0.713 170 K HN 0.255 nan 8.250 nan 0.000 0.442 171 A N 1.478 124.314 122.820 0.026 0.000 1.986 171 A HA -0.147 4.163 4.320 -0.017 0.000 0.220 171 A C 2.046 179.638 177.584 0.013 0.000 1.171 171 A CA 1.444 53.491 52.037 0.017 0.000 0.640 171 A CB -0.638 18.372 19.000 0.016 0.000 0.811 171 A HN 0.383 nan 8.150 nan 0.000 0.451 172 L N -1.697 119.539 121.223 0.023 0.000 2.456 172 L HA 0.070 4.400 4.340 -0.017 0.000 0.224 172 L C 1.479 178.356 176.870 0.012 0.000 1.148 172 L CA 0.711 55.561 54.840 0.018 0.000 0.825 172 L CB -0.402 41.677 42.059 0.034 0.000 0.937 172 L HN 0.638 nan 8.230 nan 0.000 0.450 173 G N 0.619 109.427 108.800 0.012 0.000 2.245 173 G HA2 -0.095 3.855 3.960 -0.017 0.000 0.116 173 G HA3 -0.095 3.855 3.960 -0.017 0.000 0.116 173 G C -0.200 174.704 174.900 0.006 0.000 1.054 173 G CA -0.042 45.061 45.100 0.005 0.000 0.728 173 G HN 0.230 nan 8.290 nan 0.000 0.483 174 M N -1.994 117.612 119.600 0.011 0.000 2.531 174 M HA 0.792 5.262 4.480 -0.017 0.000 0.286 174 M C -3.154 173.152 176.300 0.009 0.000 1.232 174 M CA -2.266 53.040 55.300 0.010 0.000 0.877 174 M CB 1.575 34.188 32.600 0.021 0.000 1.726 174 M HN -0.113 nan 8.290 nan 0.000 0.463 175 P HA 0.065 nan 4.420 nan 0.000 0.270 175 P C 0.349 177.655 177.300 0.011 0.000 1.227 175 P CA -0.481 62.621 63.100 0.003 0.000 0.788 175 P CB 0.531 32.230 31.700 -0.002 0.000 0.926 176 L N 1.500 122.729 121.223 0.009 0.000 2.156 176 L HA -0.088 4.242 4.340 -0.017 0.000 0.208 176 L C 1.822 178.701 176.870 0.015 0.000 1.095 176 L CA 1.885 56.733 54.840 0.013 0.000 0.770 176 L CB -0.731 41.334 42.059 0.009 0.000 0.914 176 L HN 0.238 nan 8.230 nan 0.000 0.439 177 K N -1.034 119.374 120.400 0.012 0.000 2.217 177 K HA -0.152 4.158 4.320 -0.017 0.000 0.202 177 K C 2.182 178.798 176.600 0.026 0.000 1.051 177 K CA 0.832 57.128 56.287 0.015 0.000 0.952 177 K CB 0.033 32.538 32.500 0.009 0.000 0.736 177 K HN 0.130 nan 8.250 nan 0.000 0.453 178 R N 0.900 121.415 120.500 0.026 0.000 2.115 178 R HA -0.024 4.306 4.340 -0.017 0.000 0.226 178 R C 1.922 178.248 176.300 0.043 0.000 1.100 178 R CA 1.315 57.437 56.100 0.036 0.000 0.980 178 R CB -0.187 30.130 30.300 0.028 0.000 0.875 178 R HN 0.149 nan 8.270 nan 0.000 0.445 179 A N 0.401 123.242 122.820 0.036 0.000 1.929 179 A HA -0.085 4.225 4.320 -0.017 0.000 0.216 179 A C 1.782 179.390 177.584 0.040 0.000 1.176 179 A CA 1.335 53.394 52.037 0.037 0.000 0.628 179 A CB -0.295 18.725 19.000 0.033 0.000 0.816 179 A HN 0.465 nan 8.150 nan 0.000 0.444 180 E N -0.082 120.142 120.200 0.040 0.000 2.208 180 E HA -0.002 4.338 4.350 -0.017 0.000 0.193 180 E C 2.188 178.838 176.600 0.083 0.000 0.988 180 E CA 0.650 57.078 56.400 0.047 0.000 0.828 180 E CB -0.221 29.496 29.700 0.028 0.000 0.763 180 E HN 0.607 nan 8.360 nan 0.000 0.478 181 A N 1.282 124.151 122.820 0.082 0.000 1.933 181 A HA -0.136 4.174 4.320 -0.017 0.000 0.218 181 A C 2.156 179.831 177.584 0.152 0.000 1.175 181 A CA 0.949 53.059 52.037 0.123 0.000 0.628 181 A CB -0.461 18.598 19.000 0.098 0.000 0.814 181 A HN 0.125 nan 8.150 nan 0.000 0.444 182 L N -0.734 120.552 121.223 0.105 0.000 2.072 182 L HA -0.103 4.227 4.340 -0.017 0.000 0.205 182 L C 2.451 179.392 176.870 0.117 0.000 1.079 182 L CA 1.016 55.915 54.840 0.098 0.000 0.752 182 L CB -0.470 41.622 42.059 0.056 0.000 0.906 182 L HN 0.357 nan 8.230 nan 0.000 0.436 183 I N -0.685 119.935 120.570 0.083 0.000 2.226 183 I HA -0.328 3.832 4.170 -0.017 0.000 0.245 183 I C 2.630 178.791 176.117 0.074 0.000 1.100 183 I CA 1.353 62.687 61.300 0.057 0.000 1.374 183 I CB -0.411 37.606 38.000 0.029 0.000 1.057 183 I HN 0.319 nan 8.210 nan 0.000 0.413 184 H N 1.122 120.206 119.070 0.024 0.000 2.353 184 H HA -0.208 4.337 4.556 -0.017 0.000 0.300 184 H C 1.974 177.324 175.328 0.037 0.000 1.090 184 H CA 1.746 57.789 56.048 -0.009 0.000 1.327 184 H CB -0.146 29.593 29.762 -0.038 0.000 1.383 184 H HN 0.177 nan 8.280 nan 0.000 0.508 185 L N 0.261 121.525 121.223 0.068 0.000 2.083 185 L HA -0.067 4.263 4.340 -0.017 0.000 0.209 185 L C 2.469 179.445 176.870 0.176 0.000 1.083 185 L CA 1.873 56.806 54.840 0.156 0.000 0.752 185 L CB -1.047 41.151 42.059 0.233 0.000 0.899 185 L HN 0.413 nan 8.230 nan 0.000 0.433 186 A N -0.581 122.362 122.820 0.205 0.000 1.933 186 A HA -0.236 4.074 4.320 -0.017 0.000 0.218 186 A C 2.069 179.585 177.584 -0.115 0.000 1.175 186 A CA 2.085 54.172 52.037 0.084 0.000 0.628 186 A CB -0.898 18.168 19.000 0.110 0.000 0.814 186 A HN 0.632 nan 8.150 nan 0.000 0.444 187 N N 0.105 118.731 118.700 -0.124 0.000 2.188 187 N HA 0.022 4.752 4.740 -0.017 0.000 0.184 187 N C 1.874 177.285 175.510 -0.165 0.000 1.018 187 N CA 1.217 54.180 53.050 -0.146 0.000 0.858 187 N CB -0.295 38.110 38.487 -0.138 0.000 0.989 187 N HN 0.463 nan 8.380 nan 0.000 0.426 188 A N 0.951 123.631 122.820 -0.233 0.000 1.908 188 A HA -0.083 4.227 4.320 -0.017 0.000 0.218 188 A C 2.277 179.846 177.584 -0.025 0.000 1.181 188 A CA 1.867 53.816 52.037 -0.146 0.000 0.627 188 A CB -1.048 17.888 19.000 -0.106 0.000 0.818 188 A HN 0.340 nan 8.150 nan 0.000 0.445 189 A N -0.540 122.257 122.820 -0.038 0.000 1.933 189 A HA 0.002 4.312 4.320 -0.017 0.000 0.218 189 A C 2.161 179.675 177.584 -0.117 0.000 1.175 189 A CA 1.403 53.395 52.037 -0.075 0.000 0.628 189 A CB -0.525 18.302 19.000 -0.288 0.000 0.814 189 A HN 0.478 nan 8.150 nan 0.000 0.444 190 L N -0.471 120.666 121.223 -0.144 0.000 2.093 190 L HA -0.194 4.136 4.340 -0.017 0.000 0.208 190 L C 2.679 179.511 176.870 -0.063 0.000 1.085 190 L CA 1.846 56.619 54.840 -0.112 0.000 0.755 190 L CB -0.402 41.591 42.059 -0.110 0.000 0.904 190 L HN 0.760 nan 8.230 nan 0.000 0.435 191 E N -0.073 120.096 120.200 -0.052 0.000 2.371 191 E HA -0.011 4.330 4.350 -0.017 0.000 0.194 191 E C 1.274 177.873 176.600 -0.002 0.000 1.012 191 E CA 0.722 57.106 56.400 -0.027 0.000 0.860 191 E CB 0.255 29.937 29.700 -0.030 0.000 0.811 191 E HN 0.317 nan 8.360 nan 0.000 0.502 192 G N 0.208 109.015 108.800 0.011 0.000 2.130 192 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.216 192 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.216 192 G C 0.694 175.639 174.900 0.074 0.000 0.999 192 G CA 0.416 45.540 45.100 0.040 0.000 0.686 192 G HN 0.303 nan 8.290 nan 0.000 0.515 193 T N -0.382 114.229 114.554 0.095 0.000 3.057 193 T HA 0.238 4.578 4.350 -0.017 0.000 0.254 193 T C 0.891 175.750 174.700 0.264 0.000 1.094 193 T CA 0.766 62.962 62.100 0.159 0.000 1.088 193 T CB 0.147 69.097 68.868 0.137 0.000 0.934 193 T HN 0.440 nan 8.240 nan 0.000 0.497 194 L N 3.731 125.105 121.223 0.252 0.000 2.261 194 L HA 0.410 4.740 4.340 -0.017 0.000 0.289 194 L C -2.679 174.375 176.870 0.307 0.000 1.059 194 L CA -2.582 52.429 54.840 0.285 0.000 0.816 194 L CB 0.471 42.683 42.059 0.255 0.000 1.191 194 L HN -0.204 nan 8.230 nan 0.000 0.431 195 P HA 0.063 nan 4.420 nan 0.000 0.261 195 P C 0.276 177.891 177.300 0.526 0.000 1.203 195 P CA 0.170 63.474 63.100 0.339 0.000 0.767 195 P CB 0.433 32.270 31.700 0.229 0.000 0.785 196 M N 0.722 120.498 119.600 0.294 0.000 2.541 196 M HA 0.079 4.549 4.480 -0.017 0.000 0.252 196 M C 0.912 177.342 176.300 0.218 0.000 1.125 196 M CA 0.849 56.324 55.300 0.291 0.000 1.091 196 M CB -0.531 32.179 32.600 0.183 0.000 1.420 196 M HN 0.261 nan 8.290 nan 0.000 0.486 197 T N -0.064 114.529 114.554 0.065 0.000 2.901 197 T HA 0.531 4.871 4.350 -0.017 0.000 0.293 197 T C -0.672 173.793 174.700 -0.391 0.000 1.084 197 T CA -0.694 61.374 62.100 -0.054 0.000 1.008 197 T CB 1.816 70.650 68.868 -0.057 0.000 1.170 197 T HN 0.144 nan 8.240 nan 0.000 0.509 198 I N 5.199 125.544 120.570 -0.375 0.000 2.668 198 I HA 0.243 4.403 4.170 -0.017 0.000 0.285 198 I C -1.711 174.072 176.117 -0.558 0.000 1.168 198 I CA -1.441 59.494 61.300 -0.609 0.000 1.424 198 I CB 0.883 38.745 38.000 -0.229 0.000 1.377 198 I HN 0.504 nan 8.210 nan 0.000 0.560 199 P HA 0.174 nan 4.420 nan 0.000 0.277 199 P C 0.460 177.581 177.300 -0.299 0.000 1.240 199 P CA -0.417 62.394 63.100 -0.481 0.000 0.798 199 P CB 1.173 32.531 31.700 -0.570 0.000 0.979 200 G N 0.971 109.656 108.800 -0.191 0.000 2.442 200 G HA2 -0.171 3.779 3.960 -0.017 0.000 0.219 200 G HA3 -0.171 3.779 3.960 -0.017 0.000 0.219 200 G C 0.470 175.305 174.900 -0.108 0.000 1.141 200 G CA 0.637 45.661 45.100 -0.126 0.000 0.763 200 G HN 0.578 nan 8.290 nan 0.000 0.554 201 D N 0.324 120.659 120.400 -0.108 0.000 2.479 201 D HA 0.335 4.965 4.640 -0.017 0.000 0.247 201 D C 1.562 177.821 176.300 -0.067 0.000 1.119 201 D CA -0.431 53.528 54.000 -0.069 0.000 0.922 201 D CB 1.327 42.101 40.800 -0.044 0.000 1.014 201 D HN -0.040 nan 8.370 nan 0.000 0.510 202 V N 3.140 123.019 119.914 -0.058 0.000 2.332 202 V HA -0.228 3.882 4.120 -0.017 0.000 0.248 202 V C 2.285 178.430 176.094 0.086 0.000 1.055 202 V CA 1.429 63.736 62.300 0.012 0.000 1.038 202 V CB -0.174 31.682 31.823 0.054 0.000 0.651 202 V HN 0.467 nan 8.190 nan 0.000 0.450 203 E N -0.064 120.163 120.200 0.045 0.000 2.038 203 E HA -0.275 4.065 4.350 -0.017 0.000 0.195 203 E C 2.212 178.849 176.600 0.061 0.000 1.000 203 E CA 1.703 58.135 56.400 0.052 0.000 0.803 203 E CB -0.429 29.286 29.700 0.025 0.000 0.750 203 E HN 0.617 nan 8.360 nan 0.000 0.448 204 Q N 0.749 120.573 119.800 0.039 0.000 2.084 204 Q HA -0.035 4.295 4.340 -0.017 0.000 0.202 204 Q C 1.977 178.020 176.000 0.072 0.000 0.978 204 Q CA 1.924 57.753 55.803 0.044 0.000 0.844 204 Q CB -0.523 28.228 28.738 0.021 0.000 0.898 204 Q HN 0.226 nan 8.270 nan 0.000 0.426 205 A N 0.154 123.018 122.820 0.074 0.000 1.908 205 A HA -0.212 4.098 4.320 -0.017 0.000 0.218 205 A C 2.140 179.879 177.584 0.258 0.000 1.181 205 A CA 1.924 54.045 52.037 0.139 0.000 0.627 205 A CB -0.606 18.407 19.000 0.020 0.000 0.818 205 A HN 0.516 nan 8.150 nan 0.000 0.445 206 M N -1.183 118.569 119.600 0.254 0.000 2.175 206 M HA -0.134 4.336 4.480 -0.017 0.000 0.264 206 M C 2.285 178.646 176.300 0.101 0.000 1.063 206 M CA 1.923 57.331 55.300 0.181 0.000 1.119 206 M CB -0.365 32.320 32.600 0.142 0.000 1.377 206 M HN 0.478 nan 8.290 nan 0.000 0.415 207 K N 0.153 120.612 120.400 0.097 0.000 2.032 207 K HA -0.144 4.166 4.320 -0.017 0.000 0.209 207 K C 1.771 178.428 176.600 0.095 0.000 1.048 207 K CA 1.906 58.242 56.287 0.081 0.000 0.927 207 K CB -0.031 32.511 32.500 0.070 0.000 0.712 207 K HN 0.229 nan 8.250 nan 0.000 0.441 208 T N 1.731 116.352 114.554 0.110 0.000 2.708 208 T HA -0.118 4.222 4.350 -0.017 0.000 0.266 208 T C 1.754 176.548 174.700 0.157 0.000 1.037 208 T CA 1.214 63.404 62.100 0.150 0.000 1.146 208 T CB -0.161 68.804 68.868 0.163 0.000 0.865 208 T HN 0.161 nan 8.240 nan 0.000 0.435 209 L N 0.856 122.081 121.223 0.003 0.000 2.081 209 L HA -0.192 4.138 4.340 -0.017 0.000 0.212 209 L C 2.770 179.589 176.870 -0.085 0.000 1.080 209 L CA 1.468 56.115 54.840 -0.322 0.000 0.754 209 L CB -0.545 41.328 42.059 -0.310 0.000 0.893 209 L HN 0.375 nan 8.230 nan 0.000 0.433 210 Q N -1.026 118.797 119.800 0.039 0.000 2.439 210 Q HA -0.162 4.168 4.340 -0.017 0.000 0.211 210 Q C 1.908 177.999 176.000 0.151 0.000 0.978 210 Q CA 1.641 57.496 55.803 0.088 0.000 0.897 210 Q CB -0.107 28.677 28.738 0.077 0.000 0.956 210 Q HN 0.631 nan 8.270 nan 0.000 0.483 211 T N -2.539 112.152 114.554 0.227 0.000 3.088 211 T HA 0.025 4.365 4.350 -0.017 0.000 0.259 211 T C 0.313 175.169 174.700 0.259 0.000 1.122 211 T CA -0.198 62.031 62.100 0.213 0.000 1.095 211 T CB -0.047 68.941 68.868 0.199 0.000 0.930 211 T HN -0.099 nan 8.240 nan 0.000 0.508 212 F N 3.990 123.963 119.950 0.038 0.000 2.484 212 F HA 0.378 4.896 4.527 -0.015 0.000 0.360 212 F C -1.843 173.924 175.800 -0.055 0.000 1.101 212 F CA -3.009 55.008 58.000 0.028 0.000 1.251 212 F CB 0.368 39.453 39.000 0.142 0.000 1.132 212 F HN 0.024 nan 8.300 nan 0.000 0.570 213 P HA 0.166 nan 4.420 nan 0.000 0.271 213 P C 0.610 177.949 177.300 0.065 0.000 1.216 213 P CA 0.514 63.585 63.100 -0.048 0.000 0.776 213 P CB 1.090 32.683 31.700 -0.179 0.000 0.881 214 G N 2.449 111.286 108.800 0.062 0.000 2.205 214 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.261 214 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.261 214 G C 0.095 175.059 174.900 0.106 0.000 0.980 214 G CA -0.077 45.072 45.100 0.080 0.000 0.632 214 G HN 0.540 nan 8.290 nan 0.000 0.533 215 I N 1.906 122.551 120.570 0.124 0.000 2.354 215 I HA 0.563 4.723 4.170 -0.017 0.000 0.286 215 I C 1.080 177.260 176.117 0.106 0.000 1.007 215 I CA -0.215 61.151 61.300 0.110 0.000 1.167 215 I CB 1.230 39.275 38.000 0.074 0.000 1.320 215 I HN 0.168 nan 8.210 nan 0.000 0.458 216 G N 4.430 113.306 108.800 0.128 0.000 2.671 216 G HA2 0.290 4.240 3.960 -0.017 0.000 0.275 216 G HA3 0.290 4.240 3.960 -0.017 0.000 0.275 216 G C 0.662 175.642 174.900 0.134 0.000 1.368 216 G CA -0.500 44.676 45.100 0.127 0.000 1.044 216 G HN 0.635 nan 8.290 nan 0.000 0.543 217 R N -1.593 118.990 120.500 0.139 0.000 2.096 217 R HA -0.094 4.236 4.340 -0.017 0.000 0.235 217 R C 2.082 178.473 176.300 0.150 0.000 1.127 217 R CA 1.599 57.773 56.100 0.123 0.000 0.968 217 R CB -0.288 30.082 30.300 0.116 0.000 0.861 217 R HN 0.647 nan 8.270 nan 0.000 0.440 218 W N 0.886 122.217 121.300 0.052 0.000 2.353 218 W HA -0.140 4.512 4.660 -0.013 0.000 0.319 218 W C 1.952 178.526 176.519 0.092 0.000 1.207 218 W CA 2.204 59.587 57.345 0.064 0.000 1.291 218 W CB -0.676 28.816 29.460 0.054 0.000 1.159 218 W HN -0.062 nan 8.180 nan 0.000 0.478 219 T N 0.849 115.582 114.554 0.299 0.000 2.720 219 T HA -0.247 4.093 4.350 -0.017 0.000 0.268 219 T C 1.890 176.557 174.700 -0.056 0.000 1.037 219 T CA 2.137 64.297 62.100 0.100 0.000 1.144 219 T CB -1.005 68.010 68.868 0.244 0.000 0.864 219 T HN 0.293 nan 8.240 nan 0.000 0.444 220 A N 1.790 124.592 122.820 -0.030 0.000 1.902 220 A HA -0.154 4.156 4.320 -0.017 0.000 0.217 220 A C 2.175 179.695 177.584 -0.106 0.000 1.181 220 A CA 1.847 53.843 52.037 -0.067 0.000 0.623 220 A CB -0.821 18.163 19.000 -0.027 0.000 0.818 220 A HN 0.621 nan 8.150 nan 0.000 0.443 221 N N -1.943 116.679 118.700 -0.129 0.000 2.062 221 N HA -0.183 4.547 4.740 -0.017 0.000 0.191 221 N C 1.810 177.170 175.510 -0.251 0.000 1.042 221 N CA 1.503 54.453 53.050 -0.166 0.000 0.845 221 N CB -0.339 38.053 38.487 -0.158 0.000 1.024 221 N HN 0.540 nan 8.380 nan 0.000 0.424 222 Y N 1.056 121.034 120.300 -0.536 0.000 2.193 222 Y HA -0.259 4.282 4.550 -0.016 0.000 0.285 222 Y C 2.072 177.756 175.900 -0.359 0.000 1.166 222 Y CA 1.330 59.111 58.100 -0.531 0.000 1.181 222 Y CB -0.534 37.386 38.460 -0.900 0.000 0.976 222 Y HN 0.083 nan 8.280 nan 0.000 0.520 223 F N 0.219 119.879 119.950 -0.482 0.000 2.186 223 F HA -0.091 4.427 4.527 -0.015 0.000 0.299 223 F C 2.274 177.613 175.800 -0.768 0.000 1.090 223 F CA 1.363 58.999 58.000 -0.605 0.000 1.307 223 F CB -0.863 37.800 39.000 -0.562 0.000 1.019 223 F HN 0.051 nan 8.300 nan 0.000 0.489 224 A N 0.322 122.679 122.820 -0.771 0.000 1.898 224 A HA -0.138 4.173 4.320 -0.017 0.000 0.216 224 A C 2.138 179.454 177.584 -0.446 0.000 1.181 224 A CA 1.639 53.268 52.037 -0.680 0.000 0.620 224 A CB -1.260 17.633 19.000 -0.178 0.000 0.819 224 A HN 0.486 nan 8.150 nan 0.000 0.442 225 L N -0.640 120.331 121.223 -0.420 0.000 2.017 225 L HA -0.141 4.189 4.340 -0.017 0.000 0.208 225 L C 2.481 179.090 176.870 -0.434 0.000 1.073 225 L CA 1.946 56.564 54.840 -0.370 0.000 0.745 225 L CB -0.304 41.547 42.059 -0.348 0.000 0.894 225 L HN 0.262 nan 8.230 nan 0.000 0.432 226 R N -1.017 119.124 120.500 -0.598 0.000 2.087 226 R HA 0.155 4.485 4.340 -0.017 0.000 0.216 226 R C 2.152 178.132 176.300 -0.533 0.000 1.114 226 R CA 0.968 56.740 56.100 -0.547 0.000 1.002 226 R CB -1.065 28.846 30.300 -0.648 0.000 0.903 226 R HN 0.506 nan 8.270 nan 0.000 0.445 227 G N 0.012 108.326 108.800 -0.810 0.000 2.422 227 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.218 227 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.218 227 G C 0.700 175.246 174.900 -0.589 0.000 1.140 227 G CA 0.334 44.888 45.100 -0.909 0.000 0.775 227 G HN 0.294 nan 8.290 nan 0.000 0.545 228 W N -0.767 120.183 121.300 -0.584 0.000 2.998 228 W HA 0.353 5.006 4.660 -0.011 0.000 0.336 228 W C 0.852 177.212 176.519 -0.265 0.000 1.112 228 W CA -0.440 56.689 57.345 -0.360 0.000 1.682 228 W CB -0.150 29.120 29.460 -0.316 0.000 1.065 228 W HN 0.259 nan 8.180 nan 0.000 0.570 229 Q N -0.696 119.033 119.800 -0.118 0.000 2.487 229 Q HA -0.158 4.172 4.340 -0.017 0.000 0.279 229 Q C 0.311 176.262 176.000 -0.082 0.000 1.228 229 Q CA 0.935 56.656 55.803 -0.137 0.000 0.873 229 Q CB -2.125 26.552 28.738 -0.103 0.000 1.260 229 Q HN 0.144 nan 8.270 nan 0.000 0.471 230 A N 0.525 123.316 122.820 -0.048 0.000 2.520 230 A HA 0.222 4.532 4.320 -0.017 0.000 0.245 230 A C 0.960 178.501 177.584 -0.071 0.000 1.072 230 A CA 0.126 52.157 52.037 -0.010 0.000 0.761 230 A CB 0.422 19.449 19.000 0.045 0.000 1.004 230 A HN 0.172 nan 8.150 nan 0.000 0.499 231 K N 1.156 121.549 120.400 -0.012 0.000 2.374 231 K HA 0.064 4.374 4.320 -0.017 0.000 0.196 231 K C -0.221 176.414 176.600 0.059 0.000 1.023 231 K CA 0.530 56.825 56.287 0.013 0.000 1.103 231 K CB 0.341 33.022 32.500 0.301 0.000 0.848 231 K HN 0.735 nan 8.250 nan 0.000 0.528 232 D N 0.963 121.368 120.400 0.010 0.000 2.891 232 D HA 0.040 4.670 4.640 -0.017 0.000 0.332 232 D C -0.853 175.469 176.300 0.037 0.000 1.369 232 D CA -0.314 53.698 54.000 0.020 0.000 0.827 232 D CB 0.403 41.168 40.800 -0.060 0.000 1.141 232 D HN -0.111 nan 8.370 nan 0.000 0.464 233 V N -1.885 118.041 119.914 0.021 0.000 2.769 233 V HA 0.766 4.876 4.120 -0.017 0.000 0.312 233 V C -0.645 175.489 176.094 0.067 0.000 1.058 233 V CA -0.799 61.517 62.300 0.027 0.000 0.952 233 V CB 1.721 33.518 31.823 -0.043 0.000 1.019 233 V HN -0.008 nan 8.190 nan 0.000 0.445 234 F N 2.885 122.793 119.950 -0.069 0.000 2.631 234 F HA 0.821 5.337 4.527 -0.019 0.000 0.328 234 F C -0.701 175.034 175.800 -0.109 0.000 1.067 234 F CA -1.107 56.842 58.000 -0.084 0.000 0.969 234 F CB 2.326 41.320 39.000 -0.009 0.000 1.332 234 F HN 0.450 nan 8.300 nan 0.000 0.490 235 L N 5.321 126.309 121.223 -0.391 0.000 2.637 235 L HA 0.364 4.694 4.340 -0.017 0.000 0.241 235 L C -1.786 175.111 176.870 0.045 0.000 1.398 235 L CA -1.400 53.342 54.840 -0.164 0.000 0.895 235 L CB 0.627 42.508 42.059 -0.295 0.000 1.183 235 L HN 0.322 nan 8.230 nan 0.000 0.497 236 P HA -0.157 nan 4.420 nan 0.000 0.223 236 P C 0.165 177.558 177.300 0.154 0.000 1.144 236 P CA 1.264 64.468 63.100 0.174 0.000 0.783 236 P CB 0.473 32.243 31.700 0.117 0.000 0.771 237 D N -0.507 120.021 120.400 0.213 0.000 2.349 237 D HA 0.016 4.646 4.640 -0.017 0.000 0.214 237 D C 0.310 176.796 176.300 0.311 0.000 1.063 237 D CA 0.110 54.257 54.000 0.246 0.000 0.847 237 D CB -0.112 40.851 40.800 0.271 0.000 0.933 237 D HN 0.266 nan 8.370 nan 0.000 0.513 238 D N -0.050 120.580 120.400 0.384 0.000 2.424 238 D HA -0.120 4.510 4.640 -0.017 0.000 0.244 238 D C 1.248 177.726 176.300 0.296 0.000 1.134 238 D CA -0.270 53.995 54.000 0.442 0.000 0.881 238 D CB 0.816 41.947 40.800 0.552 0.000 1.191 238 D HN -0.129 nan 8.370 nan 0.000 0.445 239 Y N 4.157 124.514 120.300 0.095 0.000 2.081 239 Y HA -0.218 4.322 4.550 -0.017 0.000 0.280 239 Y C 1.629 177.609 175.900 0.135 0.000 1.163 239 Y CA 1.689 59.825 58.100 0.059 0.000 1.135 239 Y CB -0.654 37.788 38.460 -0.031 0.000 0.970 239 Y HN 0.565 nan 8.280 nan 0.000 0.498 240 L N 0.030 121.245 121.223 -0.013 0.000 2.083 240 L HA -0.193 4.137 4.340 -0.017 0.000 0.209 240 L C 2.215 179.161 176.870 0.127 0.000 1.083 240 L CA 1.531 56.343 54.840 -0.047 0.000 0.752 240 L CB -0.968 41.158 42.059 0.112 0.000 0.899 240 L HN 0.308 nan 8.230 nan 0.000 0.433 241 I N -0.341 120.395 120.570 0.276 0.000 2.286 241 I HA -0.277 3.883 4.170 -0.017 0.000 0.248 241 I C 2.407 178.736 176.117 0.354 0.000 1.115 241 I CA 1.277 62.767 61.300 0.316 0.000 1.392 241 I CB -1.042 37.088 38.000 0.217 0.000 1.065 241 I HN 0.370 nan 8.210 nan 0.000 0.418 242 K N 0.294 120.813 120.400 0.197 0.000 2.147 242 K HA -0.161 4.149 4.320 -0.017 0.000 0.205 242 K C 1.970 178.652 176.600 0.136 0.000 1.049 242 K CA 0.984 57.375 56.287 0.172 0.000 0.936 242 K CB -0.038 32.532 32.500 0.117 0.000 0.722 242 K HN 0.486 nan 8.250 nan 0.000 0.446 243 Q N -0.076 119.727 119.800 0.005 0.000 2.311 243 Q HA -0.024 4.306 4.340 -0.017 0.000 0.203 243 Q C 1.820 177.867 176.000 0.079 0.000 0.954 243 Q CA 0.577 56.365 55.803 -0.024 0.000 0.885 243 Q CB 0.185 28.811 28.738 -0.185 0.000 0.963 243 Q HN 0.162 nan 8.270 nan 0.000 0.471 244 R N -0.191 120.415 120.500 0.176 0.000 2.193 244 R HA 0.027 4.357 4.340 -0.017 0.000 0.213 244 R C 0.152 176.499 176.300 0.080 0.000 1.055 244 R CA 0.616 56.828 56.100 0.186 0.000 0.995 244 R CB 0.247 30.681 30.300 0.223 0.000 0.893 244 R HN 0.151 nan 8.270 nan 0.000 0.459 245 F N 1.207 121.270 119.950 0.189 0.000 2.471 245 F HA 0.362 4.879 4.527 -0.017 0.000 0.318 245 F C -2.162 173.672 175.800 0.057 0.000 1.308 245 F CA -2.940 55.135 58.000 0.124 0.000 1.162 245 F CB 0.845 39.916 39.000 0.118 0.000 1.383 245 F HN -0.267 nan 8.300 nan 0.000 0.552 246 P HA 0.080 nan 4.420 nan 0.000 0.263 246 P C 1.052 178.405 177.300 0.089 0.000 1.175 246 P CA 1.289 64.445 63.100 0.093 0.000 0.761 246 P CB 0.717 32.441 31.700 0.040 0.000 0.794 247 G N 1.814 110.661 108.800 0.078 0.000 2.228 247 G HA2 -0.330 3.620 3.960 -0.017 0.000 0.270 247 G HA3 -0.330 3.620 3.960 -0.017 0.000 0.270 247 G C 0.215 175.157 174.900 0.069 0.000 0.976 247 G CA 0.220 45.358 45.100 0.064 0.000 0.636 247 G HN 0.465 nan 8.290 nan 0.000 0.542 248 M N 1.601 121.259 119.600 0.097 0.000 2.288 248 M HA 0.490 4.960 4.480 -0.017 0.000 0.334 248 M C 1.081 177.416 176.300 0.058 0.000 1.150 248 M CA 0.175 55.522 55.300 0.079 0.000 1.118 248 M CB 1.295 33.959 32.600 0.106 0.000 1.501 248 M HN 0.335 nan 8.290 nan 0.000 0.462 249 T N -1.170 113.404 114.554 0.033 0.000 2.927 249 T HA 0.373 4.713 4.350 -0.017 0.000 0.281 249 T C -2.228 172.475 174.700 0.005 0.000 0.998 249 T CA -1.868 60.248 62.100 0.028 0.000 1.019 249 T CB 0.957 69.840 68.868 0.026 0.000 1.061 249 T HN 0.351 nan 8.240 nan 0.000 0.518 250 P HA -0.184 nan 4.420 nan 0.000 0.218 250 P C 1.607 178.899 177.300 -0.013 0.000 1.154 250 P CA 1.856 64.963 63.100 0.012 0.000 0.872 250 P CB -0.260 31.466 31.700 0.043 0.000 0.790 251 A N -1.011 121.806 122.820 -0.005 0.000 1.969 251 A HA -0.229 4.081 4.320 -0.017 0.000 0.218 251 A C 2.188 179.754 177.584 -0.030 0.000 1.169 251 A CA 1.463 53.492 52.037 -0.013 0.000 0.635 251 A CB -1.001 17.998 19.000 -0.002 0.000 0.810 251 A HN 0.232 nan 8.150 nan 0.000 0.445 252 Q N -0.526 119.257 119.800 -0.028 0.000 2.033 252 Q HA -0.000 4.330 4.340 -0.017 0.000 0.196 252 Q C 2.027 177.983 176.000 -0.073 0.000 0.970 252 Q CA 1.246 57.035 55.803 -0.023 0.000 0.828 252 Q CB -0.275 28.466 28.738 0.005 0.000 0.895 252 Q HN 0.687 nan 8.270 nan 0.000 0.440 253 I N 0.748 121.212 120.570 -0.176 0.000 2.118 253 I HA -0.369 3.791 4.170 -0.017 0.000 0.241 253 I C 2.692 178.587 176.117 -0.369 0.000 1.070 253 I CA 1.436 62.451 61.300 -0.476 0.000 1.327 253 I CB -0.324 37.319 38.000 -0.595 0.000 1.034 253 I HN 0.186 nan 8.210 nan 0.000 0.405 254 R N 0.622 120.985 120.500 -0.227 0.000 2.096 254 R HA -0.269 4.061 4.340 -0.017 0.000 0.240 254 R C 2.455 178.653 176.300 -0.170 0.000 1.139 254 R CA 1.895 57.888 56.100 -0.177 0.000 0.952 254 R CB -0.181 30.077 30.300 -0.069 0.000 0.854 254 R HN 0.097 nan 8.270 nan 0.000 0.436 255 R N -0.660 119.773 120.500 -0.111 0.000 2.081 255 R HA -0.176 4.154 4.340 -0.017 0.000 0.235 255 R C 2.012 178.238 176.300 -0.123 0.000 1.131 255 R CA 1.869 57.914 56.100 -0.092 0.000 0.960 255 R CB -0.844 29.429 30.300 -0.045 0.000 0.856 255 R HN 0.387 nan 8.270 nan 0.000 0.436 256 Y N -0.026 120.135 120.300 -0.232 0.000 2.242 256 Y HA -0.081 4.460 4.550 -0.015 0.000 0.291 256 Y C 1.947 177.537 175.900 -0.517 0.000 1.137 256 Y CA 1.526 59.468 58.100 -0.263 0.000 1.181 256 Y CB -0.431 37.988 38.460 -0.068 0.000 0.989 256 Y HN 0.147 nan 8.280 nan 0.000 0.527 257 A N 0.325 122.926 122.820 -0.365 0.000 2.019 257 A HA -0.197 4.113 4.320 -0.017 0.000 0.219 257 A C 1.954 179.272 177.584 -0.444 0.000 1.164 257 A CA 1.674 53.361 52.037 -0.583 0.000 0.644 257 A CB -0.675 17.735 19.000 -0.984 0.000 0.805 257 A HN 0.659 nan 8.150 nan 0.000 0.449 258 E N -0.031 119.960 120.200 -0.350 0.000 2.273 258 E HA -0.260 4.081 4.350 -0.017 0.000 0.198 258 E C 1.976 178.402 176.600 -0.290 0.000 1.002 258 E CA 1.227 57.482 56.400 -0.241 0.000 0.828 258 E CB -0.312 29.273 29.700 -0.191 0.000 0.747 258 E HN 0.855 nan 8.360 nan 0.000 0.491 259 R N 0.396 120.575 120.500 -0.535 0.000 2.285 259 R HA -0.098 4.233 4.340 -0.017 0.000 0.213 259 R C 0.958 177.032 176.300 -0.376 0.000 1.068 259 R CA 0.813 56.581 56.100 -0.553 0.000 1.004 259 R CB -0.101 29.693 30.300 -0.843 0.000 0.873 259 R HN 0.225 nan 8.270 nan 0.000 0.467 260 W N 2.102 123.379 121.300 -0.039 0.000 3.239 260 W HA 0.317 4.964 4.660 -0.021 0.000 0.348 260 W C -0.238 176.299 176.519 0.031 0.000 1.183 260 W CA -1.056 56.314 57.345 0.042 0.000 1.819 260 W CB 0.034 29.558 29.460 0.107 0.000 1.091 260 W HN -0.052 nan 8.180 nan 0.000 0.629 261 K N 2.456 122.914 120.400 0.097 0.000 2.485 261 K HA -0.021 4.289 4.320 -0.017 0.000 0.277 261 K C -1.379 175.147 176.600 -0.123 0.000 0.990 261 K CA -0.378 55.889 56.287 -0.034 0.000 0.994 261 K CB 0.665 33.113 32.500 -0.085 0.000 0.906 261 K HN -0.190 nan 8.250 nan 0.000 0.488 262 P HA 0.101 nan 4.420 nan 0.000 0.257 262 P C -1.050 175.836 177.300 -0.690 0.000 1.737 262 P CA -0.145 62.605 63.100 -0.584 0.000 1.130 262 P CB -0.162 31.089 31.700 -0.749 0.000 1.572 263 W N -0.142 121.255 121.300 0.161 0.000 2.145 263 W HA 0.436 5.092 4.660 -0.007 0.000 0.370 263 W C 1.544 178.190 176.519 0.210 0.000 0.850 263 W CA -0.652 56.821 57.345 0.214 0.000 2.615 263 W CB 0.324 29.929 29.460 0.243 0.000 1.376 263 W HN -0.134 nan 8.180 nan 0.000 0.654 264 R N -0.034 120.665 120.500 0.331 0.000 2.159 264 R HA -0.129 4.202 4.340 -0.017 0.000 0.237 264 R C 1.999 178.453 176.300 0.257 0.000 1.131 264 R CA 1.619 57.947 56.100 0.380 0.000 0.982 264 R CB -0.116 30.398 30.300 0.356 0.000 0.868 264 R HN 0.085 nan 8.270 nan 0.000 0.453 265 S N -0.307 115.438 115.700 0.074 0.000 2.383 265 S HA -0.120 4.340 4.470 -0.017 0.000 0.227 265 S C 1.403 175.848 174.600 -0.258 0.000 1.026 265 S CA 1.097 59.193 58.200 -0.175 0.000 0.981 265 S CB -0.180 62.834 63.200 -0.309 0.000 0.818 265 S HN 0.326 nan 8.310 nan 0.000 0.472 266 Y N 1.654 121.943 120.300 -0.018 0.000 2.263 266 Y HA 0.048 4.585 4.550 -0.021 0.000 0.292 266 Y C 2.587 178.416 175.900 -0.119 0.000 1.130 266 Y CA 0.358 58.384 58.100 -0.124 0.000 1.179 266 Y CB -0.925 37.484 38.460 -0.085 0.000 0.998 266 Y HN 0.242 nan 8.280 nan 0.000 0.532 267 A N 0.187 123.042 122.820 0.059 0.000 1.883 267 A HA -0.224 4.086 4.320 -0.017 0.000 0.217 267 A C 2.228 179.672 177.584 -0.233 0.000 1.186 267 A CA 1.834 53.726 52.037 -0.242 0.000 0.624 267 A CB -1.232 17.494 19.000 -0.457 0.000 0.822 267 A HN 0.435 nan 8.150 nan 0.000 0.444 268 L N -0.093 121.016 121.223 -0.190 0.000 1.997 268 L HA -0.208 4.122 4.340 -0.017 0.000 0.216 268 L C 2.336 178.980 176.870 -0.376 0.000 1.074 268 L CA 2.079 56.585 54.840 -0.557 0.000 0.763 268 L CB -0.598 40.925 42.059 -0.893 0.000 0.890 268 L HN 0.432 nan 8.230 nan 0.000 0.434 269 L N -1.200 119.886 121.223 -0.229 0.000 1.989 269 L HA -0.293 4.037 4.340 -0.017 0.000 0.211 269 L C 2.561 179.423 176.870 -0.014 0.000 1.071 269 L CA 1.856 56.691 54.840 -0.007 0.000 0.749 269 L CB -0.888 41.040 42.059 -0.217 0.000 0.890 269 L HN 0.415 nan 8.230 nan 0.000 0.431 270 H N -0.655 118.321 119.070 -0.156 0.000 2.387 270 H HA -0.164 4.381 4.556 -0.018 0.000 0.299 270 H C 2.286 177.510 175.328 -0.173 0.000 1.099 270 H CA 1.660 57.591 56.048 -0.196 0.000 1.315 270 H CB 0.038 29.625 29.762 -0.291 0.000 1.380 270 H HN 0.275 nan 8.280 nan 0.000 0.513 271 I N -1.018 119.443 120.570 -0.182 0.000 2.333 271 I HA -0.251 3.909 4.170 -0.017 0.000 0.246 271 I C 1.853 177.981 176.117 0.018 0.000 1.106 271 I CA 0.373 61.456 61.300 -0.362 0.000 1.411 271 I CB -0.145 37.493 38.000 -0.604 0.000 1.082 271 I HN 0.400 nan 8.210 nan 0.000 0.420 272 W N 0.965 122.242 121.300 -0.039 0.000 2.338 272 W HA -0.207 4.445 4.660 -0.014 0.000 0.304 272 W C 1.491 177.981 176.519 -0.049 0.000 1.212 272 W CA 1.116 58.469 57.345 0.013 0.000 1.264 272 W CB -0.740 28.827 29.460 0.178 0.000 1.142 272 W HN 0.153 nan 8.180 nan 0.000 0.512 273 Y N -0.390 120.079 120.300 0.281 0.000 2.811 273 Y HA 0.236 4.776 4.550 -0.017 0.000 0.330 273 Y C 0.020 176.007 175.900 0.144 0.000 1.081 273 Y CA 0.283 58.516 58.100 0.223 0.000 1.408 273 Y CB -0.245 38.414 38.460 0.331 0.000 1.235 273 Y HN -0.404 nan 8.280 nan 0.000 0.529 274 T N -0.059 114.608 114.554 0.189 0.000 3.008 274 T HA 0.123 4.464 4.350 -0.017 0.000 0.328 274 T C 0.662 175.473 174.700 0.186 0.000 1.020 274 T CA -0.626 61.585 62.100 0.185 0.000 1.043 274 T CB 1.209 70.191 68.868 0.190 0.000 1.010 274 T HN 0.103 nan 8.240 nan 0.000 0.466 275 E N 2.839 123.121 120.200 0.138 0.000 2.124 275 E HA -0.187 4.153 4.350 -0.017 0.000 0.244 275 E C 1.763 178.430 176.600 0.112 0.000 1.019 275 E CA 1.992 58.453 56.400 0.102 0.000 0.941 275 E CB -0.575 29.172 29.700 0.079 0.000 0.851 275 E HN 0.759 nan 8.360 nan 0.000 0.537 276 G N 0.002 108.862 108.800 0.100 0.000 3.882 276 G HA2 0.179 4.129 3.960 -0.017 0.000 0.283 276 G HA3 0.179 4.129 3.960 -0.017 0.000 0.283 276 G C -0.589 174.355 174.900 0.073 0.000 1.283 276 G CA -0.533 44.606 45.100 0.066 0.000 1.402 276 G HN 0.168 nan 8.290 nan 0.000 0.618 277 W N 2.040 123.325 121.300 -0.025 0.000 2.190 277 W HA 0.493 5.143 4.660 -0.016 0.000 0.330 277 W C 0.356 176.814 176.519 -0.103 0.000 1.299 277 W CA -0.419 56.901 57.345 -0.041 0.000 1.215 277 W CB 0.717 30.163 29.460 -0.024 0.000 1.147 277 W HN 0.388 nan 8.180 nan 0.000 0.563 278 Q N 6.577 125.692 119.800 -1.140 0.000 2.377 278 Q HA 0.477 4.808 4.340 -0.017 0.000 0.279 278 Q C -2.699 172.336 176.000 -1.608 0.000 1.049 278 Q CA -2.185 52.962 55.803 -1.093 0.000 0.825 278 Q CB 2.211 30.659 28.738 -0.482 0.000 1.401 278 Q HN 0.235 nan 8.270 nan 0.000 0.404 279 P HA -0.022 nan 4.420 nan 0.000 0.272 279 P C -0.765 176.330 177.300 -0.343 0.000 1.248 279 P CA -0.003 62.646 63.100 -0.751 0.000 0.799 279 P CB 0.460 31.730 31.700 -0.716 0.000 0.997 280 D N 0.659 121.065 120.400 0.011 0.000 2.308 280 D HA 0.052 4.682 4.640 -0.017 0.000 0.251 280 D C 1.354 177.667 176.300 0.020 0.000 1.127 280 D CA -0.083 53.933 54.000 0.026 0.000 0.876 280 D CB 0.830 41.698 40.800 0.115 0.000 1.176 280 D HN 0.357 nan 8.370 nan 0.000 0.446 281 E N 1.281 121.466 120.200 -0.025 0.000 2.051 281 E HA -0.095 4.245 4.350 -0.017 0.000 0.192 281 E C 0.962 177.570 176.600 0.012 0.000 0.991 281 E CA 0.644 57.034 56.400 -0.017 0.000 0.799 281 E CB 0.091 29.773 29.700 -0.030 0.000 0.748 281 E HN 0.536 nan 8.360 nan 0.000 0.449 282 A N 0.000 122.828 122.820 0.014 0.000 2.254 282 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 282 A CA 0.000 52.047 52.037 0.016 0.000 0.836 282 A CB 0.000 19.005 19.000 0.009 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486