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 1oke_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRcIGISNRD FVEGVSGGSW VDIVLEHGSc VTTMAKNKPT LDFELIKTEA DATA SEQUENCE KQPATLRKYc IEAKLTNTTT ESRcPTQGEP TLNEEQDKRF VcKHSMVDRG DATA SEQUENCE WGNGcGLFGK GGIVTcAMFT cKKNMEGKIV QPENLEYTVV ITPHSGEEHA DATA SEQUENCE VGNDTGKHGK EVKITPQSSI TEAELTGYGT VTMEcSPRTG LDFNEMVLLQ DATA SEQUENCE MKDKAWLVHR QWFLDLPLPW LPGADTQGSN WIQKETLVTF KNPHAKKQDV DATA SEQUENCE VVLGSQEGAM HTALTGATEI QMSSGNLLFT GHLKcRLRMD KLQLKGMSYS DATA SEQUENCE McTGKFKVVK EIAETQHGTI VIRVQYEGDG SPcKIPFEIM DLEKRHVLGR DATA SEQUENCE LITVNPIVTE KDSPVNIEAE PPFGDSYIII GVEPGQLKLN WFKK 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 0.000 176.136 176.300 -0.273 0.000 1.140 1 M CA 0.000 54.985 55.300 -0.525 0.000 0.988 1 M CB 0.000 32.281 32.600 -0.532 0.000 1.302 2 R N 1.173 121.557 120.500 -0.192 0.000 2.096 2 R HA -0.025 4.315 4.340 0.000 0.000 0.235 2 R C 1.383 177.625 176.300 -0.096 0.000 1.127 2 R CA 2.035 58.058 56.100 -0.129 0.000 0.968 2 R CB -0.400 29.841 30.300 -0.099 0.000 0.861 2 R HN 0.542 nan 8.270 nan 0.000 0.440 3 c N 0.381 118.926 118.600 -0.091 0.000 2.456 3 c HA 0.107 4.677 4.570 0.000 0.000 0.279 3 c C 1.173 175.236 174.090 -0.044 0.000 1.427 3 c CA -0.503 55.782 56.329 -0.074 0.000 1.778 3 c CB -0.824 41.617 42.510 -0.116 0.000 1.842 3 c HN 0.250 nan 8.230 nan 0.000 0.531 4 I N 1.715 122.257 120.570 -0.047 0.000 2.574 4 I HA 0.317 4.487 4.170 0.000 0.000 0.291 4 I C 1.325 177.444 176.117 0.003 0.000 1.131 4 I CA 1.688 62.986 61.300 -0.005 0.000 1.352 4 I CB -0.328 37.648 38.000 -0.039 0.000 1.431 4 I HN 0.480 nan 8.210 nan 0.000 0.543 5 G N 5.341 114.168 108.800 0.045 0.000 2.797 5 G HA2 -0.148 3.812 3.960 0.000 0.000 0.195 5 G HA3 -0.148 3.812 3.960 0.000 0.000 0.195 5 G C 0.192 175.124 174.900 0.053 0.000 1.026 5 G CA -0.744 44.378 45.100 0.037 0.000 0.759 5 G HN 0.388 nan 8.290 nan 0.000 0.475 6 I N 2.717 123.321 120.570 0.057 0.000 2.575 6 I HA 0.320 4.490 4.170 0.000 0.000 0.285 6 I C 1.957 178.162 176.117 0.146 0.000 1.085 6 I CA 0.645 61.986 61.300 0.068 0.000 1.403 6 I CB 1.782 39.803 38.000 0.037 0.000 1.409 6 I HN 0.299 nan 8.210 nan 0.000 0.557 7 S N 3.291 119.068 115.700 0.129 0.000 2.439 7 S HA -0.033 4.437 4.470 0.000 0.000 0.224 7 S C 1.075 175.831 174.600 0.260 0.000 1.029 7 S CA 0.161 58.464 58.200 0.172 0.000 0.946 7 S CB -0.259 62.975 63.200 0.056 0.000 0.797 7 S HN 0.700 nan 8.310 nan 0.000 0.504 8 N N 2.274 121.064 118.700 0.150 0.000 3.245 8 N HA 0.180 4.920 4.740 0.000 0.000 0.296 8 N C -0.527 175.014 175.510 0.051 0.000 1.254 8 N CA -0.271 52.846 53.050 0.111 0.000 1.190 8 N CB -0.179 38.350 38.487 0.071 0.000 1.460 8 N HN 0.406 nan 8.380 nan 0.000 0.538 9 R N 1.120 121.641 120.500 0.035 0.000 2.445 9 R HA 0.325 4.665 4.340 0.000 0.000 0.308 9 R C -1.412 174.700 176.300 -0.313 0.000 0.961 9 R CA -0.574 55.413 56.100 -0.189 0.000 0.862 9 R CB 0.793 30.946 30.300 -0.246 0.000 1.144 9 R HN 0.259 nan 8.270 nan 0.000 0.447 10 D N 4.246 124.463 120.400 -0.305 0.000 2.362 10 D HA 0.247 4.887 4.640 0.000 0.000 0.247 10 D C -0.978 175.117 176.300 -0.341 0.000 1.050 10 D CA -0.214 53.661 54.000 -0.209 0.000 0.839 10 D CB 1.462 42.195 40.800 -0.110 0.000 1.283 10 D HN 0.315 nan 8.370 nan 0.000 0.477 11 F N 1.070 120.936 119.950 -0.141 0.000 2.405 11 F HA 0.341 4.868 4.527 0.000 0.000 0.355 11 F C 0.421 176.160 175.800 -0.102 0.000 1.121 11 F CA -0.644 57.285 58.000 -0.119 0.000 1.112 11 F CB 1.337 40.265 39.000 -0.121 0.000 1.126 11 F HN -0.098 nan 8.300 nan 0.000 0.481 12 V N 3.186 123.107 119.914 0.011 0.000 2.656 12 V HA 0.449 4.569 4.120 0.000 0.000 0.307 12 V C -0.447 175.615 176.094 -0.053 0.000 1.051 12 V CA -0.932 61.346 62.300 -0.038 0.000 0.893 12 V CB 1.998 33.766 31.823 -0.092 0.000 0.999 12 V HN 0.688 nan 8.190 nan 0.000 0.426 13 E N 1.490 121.646 120.200 -0.073 0.000 2.288 13 E HA 0.648 4.998 4.350 0.000 0.000 0.268 13 E C -0.093 176.415 176.600 -0.153 0.000 0.885 13 E CA -0.581 55.763 56.400 -0.093 0.000 0.767 13 E CB 2.679 32.339 29.700 -0.068 0.000 1.220 13 E HN 0.848 nan 8.360 nan 0.000 0.427 14 G N 0.296 108.989 108.800 -0.178 0.000 2.557 14 G HA2 0.337 4.297 3.960 0.000 0.000 0.292 14 G HA3 0.337 4.297 3.960 0.000 0.000 0.292 14 G C -0.260 174.493 174.900 -0.245 0.000 1.237 14 G CA -0.540 44.389 45.100 -0.285 0.000 0.978 14 G HN 0.309 nan 8.290 nan 0.000 0.498 15 V N 0.900 120.614 119.914 -0.332 0.000 2.493 15 V HA 0.068 4.188 4.120 0.000 0.000 0.292 15 V C 0.913 176.955 176.094 -0.086 0.000 1.016 15 V CA -0.237 61.956 62.300 -0.179 0.000 1.097 15 V CB 0.532 32.278 31.823 -0.129 0.000 0.947 15 V HN 0.667 nan 8.190 nan 0.000 0.479 16 S N 4.475 120.145 115.700 -0.051 0.000 2.702 16 S HA 0.287 4.757 4.470 0.000 0.000 0.314 16 S C 1.406 176.010 174.600 0.006 0.000 1.244 16 S CA 0.797 58.983 58.200 -0.023 0.000 1.058 16 S CB 0.006 63.197 63.200 -0.015 0.000 0.783 16 S HN 1.537 nan 8.310 nan 0.000 0.503 17 G N 3.038 111.845 108.800 0.013 0.000 2.527 17 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 17 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 17 G C 0.496 175.437 174.900 0.068 0.000 1.177 17 G CA -0.018 45.104 45.100 0.037 0.000 0.695 17 G HN 1.159 nan 8.290 nan 0.000 0.517 18 G N 0.017 108.879 108.800 0.103 0.000 2.684 18 G HA2 0.522 4.482 3.960 0.000 0.000 0.255 18 G HA3 0.522 4.482 3.960 0.000 0.000 0.255 18 G C 0.928 175.922 174.900 0.156 0.000 1.219 18 G CA 1.202 46.434 45.100 0.220 0.000 0.901 18 G HN 1.682 nan 8.290 nan 0.000 0.548 19 S N -0.903 114.949 115.700 0.252 0.000 2.855 19 S HA 0.207 4.677 4.470 0.000 0.000 0.249 19 S C -0.268 174.454 174.600 0.203 0.000 1.033 19 S CA -0.634 57.655 58.200 0.148 0.000 1.038 19 S CB -0.062 63.206 63.200 0.113 0.000 0.960 19 S HN 0.834 nan 8.310 nan 0.000 0.548 20 W N 1.646 122.934 121.300 -0.021 0.000 2.656 20 W HA 0.755 5.416 4.660 0.001 0.000 0.327 20 W C -1.239 175.257 176.519 -0.039 0.000 1.041 20 W CA -1.560 55.767 57.345 -0.031 0.000 1.229 20 W CB 0.805 30.246 29.460 -0.031 0.000 1.397 20 W HN 0.160 nan 8.180 nan 0.000 0.479 21 V N 0.594 120.386 119.914 -0.202 0.000 2.823 21 V HA 0.586 4.706 4.120 0.000 0.000 0.312 21 V C -0.774 175.179 176.094 -0.235 0.000 1.072 21 V CA -0.727 61.358 62.300 -0.359 0.000 0.937 21 V CB 2.387 34.068 31.823 -0.237 0.000 1.013 21 V HN 0.545 nan 8.190 nan 0.000 0.430 22 D N 3.948 124.187 120.400 -0.269 0.000 2.217 22 D HA 0.696 5.336 4.640 0.000 0.000 0.243 22 D C -0.224 175.966 176.300 -0.183 0.000 1.054 22 D CA 0.095 53.998 54.000 -0.162 0.000 0.838 22 D CB 2.505 43.246 40.800 -0.099 0.000 1.162 22 D HN 0.903 nan 8.370 nan 0.000 0.472 23 I N -2.137 118.313 120.570 -0.201 0.000 3.002 23 I HA 0.712 4.882 4.170 0.000 0.000 0.310 23 I C -1.094 174.913 176.117 -0.185 0.000 1.087 23 I CA -1.056 60.115 61.300 -0.215 0.000 1.017 23 I CB 2.243 40.051 38.000 -0.320 0.000 1.226 23 I HN -0.041 nan 8.210 nan 0.000 0.443 24 V N 4.179 123.994 119.914 -0.166 0.000 2.531 24 V HA 0.517 4.637 4.120 0.000 0.000 0.301 24 V C -0.309 175.688 176.094 -0.161 0.000 1.034 24 V CA -0.471 61.740 62.300 -0.149 0.000 0.865 24 V CB 1.673 33.417 31.823 -0.132 0.000 0.995 24 V HN 0.524 nan 8.190 nan 0.000 0.424 25 L N 4.937 126.068 121.223 -0.153 0.000 2.362 25 L HA 0.768 5.108 4.340 0.000 0.000 0.275 25 L C -0.294 176.512 176.870 -0.107 0.000 0.998 25 L CA -0.466 54.293 54.840 -0.135 0.000 0.820 25 L CB 2.118 44.094 42.059 -0.138 0.000 1.270 25 L HN 0.871 nan 8.230 nan 0.000 0.415 26 E N 1.426 121.579 120.200 -0.079 0.000 2.340 26 E HA 0.391 4.741 4.350 0.000 0.000 0.273 26 E C -0.970 175.633 176.600 0.005 0.000 0.891 26 E CA -0.975 55.432 56.400 0.013 0.000 0.757 26 E CB 1.606 31.395 29.700 0.148 0.000 1.231 26 E HN 0.463 nan 8.360 nan 0.000 0.439 27 H N 0.544 119.661 119.070 0.079 0.000 3.038 27 H HA 0.046 4.602 4.556 0.000 0.000 0.338 27 H C 1.312 176.692 175.328 0.087 0.000 1.041 27 H CA 2.478 58.571 56.048 0.074 0.000 1.394 27 H CB 1.037 30.840 29.762 0.068 0.000 1.357 27 H HN 1.006 nan 8.280 nan 0.000 0.600 28 G N 2.413 111.307 108.800 0.157 0.000 2.179 28 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 28 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 28 G C 0.516 175.457 174.900 0.068 0.000 0.977 28 G CA 0.627 45.794 45.100 0.111 0.000 0.641 28 G HN 0.770 nan 8.290 nan 0.000 0.533 29 S N -1.587 114.137 115.700 0.039 0.000 2.704 29 S HA 0.781 5.251 4.470 0.000 0.000 0.305 29 S C -0.323 174.263 174.600 -0.022 0.000 1.107 29 S CA 0.146 58.347 58.200 0.002 0.000 0.993 29 S CB 2.055 65.242 63.200 -0.022 0.000 1.110 29 S HN 1.124 nan 8.310 nan 0.000 0.534 30 c N 2.154 120.725 118.600 -0.048 0.000 2.880 30 c HA 0.760 5.330 4.570 0.000 0.000 0.320 30 c C -1.443 172.576 174.090 -0.119 0.000 1.176 30 c CA -0.264 56.025 56.329 -0.066 0.000 1.390 30 c CB 0.856 43.323 42.510 -0.073 0.000 1.846 30 c HN 0.728 nan 8.230 nan 0.000 0.478 31 V N 3.989 123.853 119.914 -0.084 0.000 2.638 31 V HA 0.550 4.670 4.120 0.000 0.000 0.306 31 V C -0.064 175.971 176.094 -0.098 0.000 1.052 31 V CA -0.298 61.929 62.300 -0.122 0.000 0.885 31 V CB 2.221 34.003 31.823 -0.069 0.000 0.999 31 V HN 0.899 nan 8.190 nan 0.000 0.424 32 T N 3.317 117.701 114.554 -0.284 0.000 2.756 32 T HA 0.519 4.869 4.350 0.000 0.000 0.290 32 T C 0.203 174.815 174.700 -0.147 0.000 0.985 32 T CA -0.338 61.603 62.100 -0.266 0.000 0.955 32 T CB 1.067 69.617 68.868 -0.530 0.000 0.930 32 T HN 0.930 nan 8.240 nan 0.000 0.451 33 T N 1.939 116.468 114.554 -0.041 0.000 2.902 33 T HA 0.825 5.175 4.350 0.000 0.000 0.283 33 T C -0.313 174.347 174.700 -0.067 0.000 1.009 33 T CA -0.943 61.147 62.100 -0.016 0.000 1.051 33 T CB 0.987 69.910 68.868 0.092 0.000 0.999 33 T HN 0.461 nan 8.240 nan 0.000 0.474 34 M N 1.499 121.063 119.600 -0.060 0.000 2.484 34 M HA 0.721 5.201 4.480 0.000 0.000 0.289 34 M C -1.144 175.119 176.300 -0.061 0.000 1.206 34 M CA -0.900 54.357 55.300 -0.072 0.000 0.892 34 M CB 2.760 35.321 32.600 -0.065 0.000 1.712 34 M HN 1.045 nan 8.290 nan 0.000 0.462 35 A N 1.742 124.529 122.820 -0.055 0.000 2.577 35 A HA 0.656 4.976 4.320 0.000 0.000 0.297 35 A C -1.369 176.196 177.584 -0.033 0.000 1.060 35 A CA -0.827 51.183 52.037 -0.046 0.000 0.697 35 A CB 1.507 20.484 19.000 -0.039 0.000 1.281 35 A HN 0.683 nan 8.150 nan 0.000 0.402 36 K N 1.395 121.779 120.400 -0.027 0.000 2.511 36 K HA 0.007 4.327 4.320 0.000 0.000 0.277 36 K C 0.397 176.991 176.600 -0.010 0.000 1.025 36 K CA 1.503 57.779 56.287 -0.017 0.000 1.112 36 K CB -0.585 31.908 32.500 -0.011 0.000 0.859 36 K HN 0.727 nan 8.250 nan 0.000 0.485 37 N N 2.127 120.822 118.700 -0.009 0.000 2.708 37 N HA -0.226 4.514 4.740 0.000 0.000 0.251 37 N C -1.334 174.177 175.510 0.003 0.000 1.017 37 N CA 1.229 54.277 53.050 -0.003 0.000 0.742 37 N CB -0.345 38.143 38.487 0.001 0.000 0.943 37 N HN 0.475 nan 8.380 nan 0.000 0.539 38 K N -0.793 119.604 120.400 -0.006 0.000 2.469 38 K HA 0.514 4.834 4.320 0.000 0.000 0.254 38 K C -2.668 173.916 176.600 -0.027 0.000 0.939 38 K CA -1.832 54.453 56.287 -0.002 0.000 0.812 38 K CB 1.679 34.176 32.500 -0.005 0.000 1.301 38 K HN -0.200 nan 8.250 nan 0.000 0.433 39 P HA 0.112 nan 4.420 nan 0.000 0.271 39 P C -0.501 176.702 177.300 -0.162 0.000 1.218 39 P CA -0.011 63.021 63.100 -0.113 0.000 0.780 39 P CB 0.432 31.979 31.700 -0.255 0.000 0.901 40 T N 3.362 117.798 114.554 -0.196 0.000 2.884 40 T HA 0.361 4.711 4.350 0.000 0.000 0.298 40 T C 0.063 174.605 174.700 -0.264 0.000 0.998 40 T CA 0.028 61.964 62.100 -0.274 0.000 1.124 40 T CB -0.189 68.393 68.868 -0.476 0.000 0.931 40 T HN 0.161 nan 8.240 nan 0.000 0.531 41 L N 3.109 124.203 121.223 -0.215 0.000 2.362 41 L HA 0.556 4.896 4.340 0.000 0.000 0.271 41 L C -0.401 176.326 176.870 -0.239 0.000 1.002 41 L CA -1.123 53.569 54.840 -0.245 0.000 0.818 41 L CB 1.920 43.809 42.059 -0.282 0.000 1.298 41 L HN 0.454 nan 8.230 nan 0.000 0.420 42 D N 1.659 121.874 120.400 -0.308 0.000 2.192 42 D HA 0.548 5.188 4.640 0.000 0.000 0.246 42 D C -1.125 174.910 176.300 -0.441 0.000 1.042 42 D CA 0.100 53.964 54.000 -0.227 0.000 0.847 42 D CB 1.909 42.643 40.800 -0.111 0.000 1.186 42 D HN 0.068 nan 8.370 nan 0.000 0.461 43 F N 0.910 120.801 119.950 -0.098 0.000 2.529 43 F HA 0.327 4.854 4.527 0.000 0.000 0.320 43 F C 0.388 176.133 175.800 -0.092 0.000 1.118 43 F CA -0.773 57.174 58.000 -0.089 0.000 0.915 43 F CB 2.077 41.018 39.000 -0.098 0.000 1.161 43 F HN 0.117 nan 8.300 nan 0.000 0.445 44 E N 3.458 123.716 120.200 0.097 0.000 2.278 44 E HA 0.403 4.753 4.350 0.000 0.000 0.272 44 E C -1.893 174.713 176.600 0.009 0.000 0.890 44 E CA -1.075 55.341 56.400 0.027 0.000 0.770 44 E CB 1.984 31.682 29.700 -0.004 0.000 1.212 44 E HN 0.609 nan 8.360 nan 0.000 0.415 45 L N 6.385 127.576 121.223 -0.053 0.000 2.342 45 L HA 0.181 4.521 4.340 0.000 0.000 0.285 45 L C -0.052 176.739 176.870 -0.131 0.000 1.095 45 L CA 0.140 54.910 54.840 -0.118 0.000 0.843 45 L CB 0.453 42.361 42.059 -0.253 0.000 1.201 45 L HN 0.741 nan 8.230 nan 0.000 0.445 46 I N 3.581 124.139 120.570 -0.020 0.000 2.852 46 I HA 0.176 4.346 4.170 0.000 0.000 0.264 46 I C 0.848 177.054 176.117 0.148 0.000 1.179 46 I CA 0.645 61.977 61.300 0.053 0.000 1.480 46 I CB -1.068 36.962 38.000 0.050 0.000 1.111 46 I HN 0.683 nan 8.210 nan 0.000 0.441 47 K N -0.833 119.661 120.400 0.156 0.000 2.587 47 K HA 0.413 4.733 4.320 0.000 0.000 0.276 47 K C -1.372 175.339 176.600 0.185 0.000 0.956 47 K CA -0.379 56.052 56.287 0.240 0.000 0.857 47 K CB 1.701 34.261 32.500 0.101 0.000 1.431 47 K HN -0.187 nan 8.250 nan 0.000 0.420 48 T N 2.041 116.683 114.554 0.147 0.000 2.906 48 T HA 0.221 4.571 4.350 0.000 0.000 0.302 48 T C -1.501 173.109 174.700 -0.150 0.000 1.002 48 T CA -0.492 61.557 62.100 -0.084 0.000 0.988 48 T CB 1.067 69.954 68.868 0.032 0.000 0.972 48 T HN 0.566 nan 8.240 nan 0.000 0.447 49 E N 2.334 122.407 120.200 -0.212 0.000 2.158 49 E HA 0.670 5.020 4.350 0.000 0.000 0.271 49 E C -0.803 175.699 176.600 -0.164 0.000 0.911 49 E CA -0.883 55.432 56.400 -0.142 0.000 0.767 49 E CB 1.081 30.728 29.700 -0.089 0.000 1.120 49 E HN 0.667 nan 8.360 nan 0.000 0.405 50 A N 5.208 127.963 122.820 -0.108 0.000 2.252 50 A HA 0.299 4.619 4.320 0.000 0.000 0.309 50 A C -0.515 177.036 177.584 -0.054 0.000 1.285 50 A CA -0.680 51.306 52.037 -0.084 0.000 0.900 50 A CB 0.324 19.299 19.000 -0.042 0.000 1.157 50 A HN 0.602 nan 8.150 nan 0.000 0.536 51 K N 3.353 123.721 120.400 -0.054 0.000 2.310 51 K HA 0.176 4.497 4.320 0.000 0.000 0.290 51 K C -0.532 176.056 176.600 -0.020 0.000 1.077 51 K CA -0.442 55.825 56.287 -0.034 0.000 0.922 51 K CB 0.459 32.939 32.500 -0.034 0.000 1.057 51 K HN 0.673 nan 8.250 nan 0.000 0.479 52 Q N 0.735 120.528 119.800 -0.011 0.000 2.368 52 Q HA -0.166 4.174 4.340 0.000 0.000 0.354 52 Q C -2.359 173.642 176.000 0.002 0.000 1.260 52 Q CA 0.502 56.304 55.803 -0.001 0.000 1.081 52 Q CB -1.452 27.286 28.738 0.000 0.000 1.196 52 Q HN 0.542 nan 8.270 nan 0.000 0.299 53 P HA 0.479 nan 4.420 nan 0.000 0.279 53 P C -0.939 176.371 177.300 0.018 0.000 1.276 53 P CA -0.606 62.502 63.100 0.013 0.000 0.801 53 P CB 0.784 32.496 31.700 0.020 0.000 1.127 54 A N 0.257 123.089 122.820 0.019 0.000 2.328 54 A HA 0.440 4.760 4.320 0.000 0.000 0.284 54 A C -0.027 177.572 177.584 0.025 0.000 1.160 54 A CA -0.116 51.934 52.037 0.022 0.000 0.818 54 A CB -0.432 18.580 19.000 0.021 0.000 1.087 54 A HN 0.455 nan 8.150 nan 0.000 0.504 55 T N 4.086 118.661 114.554 0.035 0.000 2.738 55 T HA 0.166 4.516 4.350 0.000 0.000 0.294 55 T C 1.399 176.133 174.700 0.057 0.000 0.914 55 T CA -0.175 61.956 62.100 0.051 0.000 1.052 55 T CB 0.361 69.267 68.868 0.063 0.000 0.897 55 T HN 0.574 nan 8.240 nan 0.000 0.522 56 L N 2.966 124.221 121.223 0.054 0.000 2.072 56 L HA 0.197 4.537 4.340 0.000 0.000 0.205 56 L C 1.125 178.070 176.870 0.125 0.000 1.079 56 L CA 1.377 56.262 54.840 0.075 0.000 0.752 56 L CB 0.099 42.187 42.059 0.048 0.000 0.906 56 L HN 0.548 nan 8.230 nan 0.000 0.436 57 R N -0.640 119.977 120.500 0.196 0.000 2.690 57 R HA 0.254 4.594 4.340 0.000 0.000 0.269 57 R C -1.619 174.774 176.300 0.155 0.000 1.037 57 R CA -0.738 55.436 56.100 0.122 0.000 0.877 57 R CB 1.389 31.643 30.300 -0.078 0.000 1.255 57 R HN -0.151 nan 8.270 nan 0.000 0.467 58 K N 2.494 122.942 120.400 0.080 0.000 2.463 58 K HA 0.371 4.691 4.320 0.000 0.000 0.255 58 K C -1.810 174.961 176.600 0.285 0.000 0.942 58 K CA -0.506 55.904 56.287 0.206 0.000 0.814 58 K CB 1.017 33.640 32.500 0.205 0.000 1.122 58 K HN 0.379 nan 8.250 nan 0.000 0.425 59 Y N 1.655 122.183 120.300 0.379 0.000 2.420 59 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 59 Y C 0.078 176.092 175.900 0.190 0.000 1.094 59 Y CA -0.779 57.505 58.100 0.306 0.000 1.126 59 Y CB 1.553 40.060 38.460 0.079 0.000 1.217 59 Y HN 0.540 nan 8.280 nan 0.000 0.462 60 c N 5.652 124.332 118.600 0.133 0.000 2.350 60 c HA 0.542 5.112 4.570 0.000 0.000 0.348 60 c C 1.234 175.267 174.090 -0.094 0.000 1.260 60 c CA -0.535 55.618 56.329 -0.293 0.000 1.966 60 c CB -1.495 40.488 42.510 -0.878 0.000 2.380 60 c HN 0.921 nan 8.230 nan 0.000 0.535 61 I N 1.252 121.762 120.570 -0.099 0.000 4.288 61 I HA 0.457 4.627 4.170 0.000 0.000 0.331 61 I C 0.160 176.208 176.117 -0.114 0.000 1.322 61 I CA 0.140 61.389 61.300 -0.085 0.000 1.149 61 I CB -0.138 37.829 38.000 -0.055 0.000 1.112 61 I HN 0.705 nan 8.210 nan 0.000 0.403 62 E N 1.920 122.027 120.200 -0.155 0.000 2.311 62 E HA 0.751 5.101 4.350 0.000 0.000 0.281 62 E C -1.520 174.911 176.600 -0.282 0.000 0.905 62 E CA -0.626 55.669 56.400 -0.176 0.000 0.778 62 E CB 2.321 31.942 29.700 -0.130 0.000 1.240 62 E HN 0.335 nan 8.360 nan 0.000 0.410 63 A N 4.034 126.641 122.820 -0.354 0.000 2.486 63 A HA 0.818 5.138 4.320 0.000 0.000 0.289 63 A C -1.286 176.024 177.584 -0.456 0.000 1.176 63 A CA -0.796 50.883 52.037 -0.596 0.000 0.757 63 A CB 1.916 20.212 19.000 -1.173 0.000 1.337 63 A HN 0.510 nan 8.150 nan 0.000 0.423 64 K N 0.318 120.407 120.400 -0.518 0.000 2.464 64 K HA 0.690 5.010 4.320 0.000 0.000 0.253 64 K C -1.859 174.545 176.600 -0.326 0.000 0.933 64 K CA -0.470 55.619 56.287 -0.329 0.000 0.801 64 K CB 1.491 33.846 32.500 -0.241 0.000 1.271 64 K HN 0.637 nan 8.250 nan 0.000 0.430 65 L N 3.061 124.156 121.223 -0.214 0.000 2.325 65 L HA 0.603 4.943 4.340 0.000 0.000 0.278 65 L C -0.080 176.718 176.870 -0.121 0.000 1.023 65 L CA -0.550 54.196 54.840 -0.155 0.000 0.811 65 L CB 1.939 43.927 42.059 -0.119 0.000 1.249 65 L HN 0.956 nan 8.230 nan 0.000 0.431 66 T N -1.942 112.546 114.554 -0.110 0.000 2.731 66 T HA 0.316 4.667 4.350 0.000 0.000 0.300 66 T C -0.276 174.404 174.700 -0.032 0.000 1.283 66 T CA -0.909 61.148 62.100 -0.073 0.000 1.005 66 T CB 1.261 70.078 68.868 -0.085 0.000 1.420 66 T HN 0.566 nan 8.240 nan 0.000 0.503 67 N N 0.207 118.920 118.700 0.021 0.000 2.714 67 N HA -0.137 4.603 4.740 0.000 0.000 0.252 67 N C -0.487 175.134 175.510 0.185 0.000 1.014 67 N CA 1.128 54.245 53.050 0.112 0.000 0.735 67 N CB -1.381 37.212 38.487 0.177 0.000 0.924 67 N HN 0.784 nan 8.380 nan 0.000 0.540 68 T N 0.519 115.140 114.554 0.112 0.000 2.888 68 T HA 0.380 4.730 4.350 0.000 0.000 0.301 68 T C 0.913 175.682 174.700 0.114 0.000 1.001 68 T CA 0.339 62.512 62.100 0.122 0.000 1.147 68 T CB 0.731 69.636 68.868 0.062 0.000 0.931 68 T HN 0.408 nan 8.240 nan 0.000 0.541 69 T N -0.220 114.406 114.554 0.120 0.000 2.896 69 T HA 0.781 5.131 4.350 0.000 0.000 0.297 69 T C -0.581 174.145 174.700 0.043 0.000 1.108 69 T CA -0.859 61.280 62.100 0.064 0.000 1.004 69 T CB 2.344 71.233 68.868 0.035 0.000 1.159 69 T HN 0.592 nan 8.240 nan 0.000 0.499 70 T N -0.087 114.478 114.554 0.017 0.000 2.853 70 T HA 0.660 5.010 4.350 0.000 0.000 0.311 70 T C -2.057 172.636 174.700 -0.011 0.000 1.307 70 T CA -0.479 61.623 62.100 0.003 0.000 1.019 70 T CB 2.172 71.052 68.868 0.020 0.000 1.264 70 T HN 1.074 nan 8.240 nan 0.000 0.497 71 E N 1.009 121.194 120.200 -0.025 0.000 2.383 71 E HA 0.753 5.103 4.350 0.000 0.000 0.275 71 E C -1.528 175.064 176.600 -0.014 0.000 0.918 71 E CA -0.478 55.911 56.400 -0.019 0.000 0.764 71 E CB 2.125 31.810 29.700 -0.024 0.000 1.252 71 E HN 0.883 nan 8.360 nan 0.000 0.449 72 S N 2.753 118.452 115.700 -0.001 0.000 2.556 72 S HA 0.817 5.287 4.470 0.000 0.000 0.271 72 S C -0.828 173.779 174.600 0.012 0.000 1.135 72 S CA -1.178 57.027 58.200 0.008 0.000 0.858 72 S CB 1.609 64.816 63.200 0.011 0.000 1.114 72 S HN 0.428 nan 8.310 nan 0.000 0.468 73 R N -0.035 120.476 120.500 0.019 0.000 2.923 73 R HA 0.682 5.022 4.340 0.000 0.000 0.252 73 R C -0.614 175.695 176.300 0.014 0.000 1.130 73 R CA -0.600 55.509 56.100 0.015 0.000 1.043 73 R CB 1.213 31.524 30.300 0.019 0.000 1.205 73 R HN 0.799 nan 8.270 nan 0.000 0.495 74 c N 1.386 119.991 118.600 0.009 0.000 2.422 74 c HA 0.390 4.960 4.570 0.000 0.000 0.364 74 c C -1.965 172.132 174.090 0.011 0.000 1.251 74 c CA -1.210 55.123 56.329 0.007 0.000 2.441 74 c CB 0.873 43.382 42.510 -0.002 0.000 2.393 74 c HN 0.464 nan 8.230 nan 0.000 0.606 75 P HA 0.083 nan 4.420 nan 0.000 0.265 75 P C 0.609 177.917 177.300 0.014 0.000 1.187 75 P CA 1.824 64.935 63.100 0.017 0.000 0.766 75 P CB 0.323 32.036 31.700 0.022 0.000 0.820 76 T N -0.634 113.929 114.554 0.014 0.000 6.885 76 T HA -0.234 4.116 4.350 0.000 0.000 0.286 76 T C 0.638 175.342 174.700 0.008 0.000 2.119 76 T CA 1.067 63.173 62.100 0.011 0.000 3.358 76 T CB -2.257 66.619 68.868 0.013 0.000 1.764 76 T HN 0.465 nan 8.240 nan 0.000 1.202 77 Q N 1.323 121.128 119.800 0.008 0.000 2.188 77 Q HA 0.509 4.849 4.340 0.000 0.000 0.212 77 Q C 1.573 177.577 176.000 0.006 0.000 0.846 77 Q CA 0.774 56.581 55.803 0.006 0.000 0.989 77 Q CB 0.534 29.275 28.738 0.005 0.000 1.114 77 Q HN 1.366 nan 8.270 nan 0.000 0.488 78 G N 1.468 110.272 108.800 0.006 0.000 2.750 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 78 G C -0.586 174.323 174.900 0.014 0.000 1.367 78 G CA -0.653 44.450 45.100 0.004 0.000 0.871 78 G HN 0.280 nan 8.290 nan 0.000 0.560 79 E N 1.287 121.494 120.200 0.012 0.000 2.343 79 E HA 0.401 4.751 4.350 0.000 0.000 0.269 79 E C -1.974 174.666 176.600 0.067 0.000 1.047 79 E CA -1.192 55.234 56.400 0.043 0.000 0.874 79 E CB 0.938 30.638 29.700 -0.001 0.000 1.033 79 E HN 0.326 nan 8.360 nan 0.000 0.409 80 P HA 0.194 nan 4.420 nan 0.000 0.277 80 P C -0.781 176.576 177.300 0.094 0.000 1.271 80 P CA -0.398 62.743 63.100 0.069 0.000 0.795 80 P CB 0.764 32.487 31.700 0.038 0.000 1.101 81 T N 0.222 114.800 114.554 0.039 0.000 2.956 81 T HA 0.616 4.966 4.350 0.000 0.000 0.312 81 T C -0.994 173.699 174.700 -0.011 0.000 1.151 81 T CA -0.414 61.706 62.100 0.032 0.000 1.024 81 T CB 0.580 69.460 68.868 0.019 0.000 1.140 81 T HN 0.161 nan 8.240 nan 0.000 0.473 82 L N 2.510 123.715 121.223 -0.029 0.000 2.422 82 L HA 0.481 4.821 4.340 0.000 0.000 0.264 82 L C 0.647 177.466 176.870 -0.085 0.000 0.984 82 L CA -1.042 53.757 54.840 -0.069 0.000 0.819 82 L CB 2.195 44.196 42.059 -0.096 0.000 1.330 82 L HN 0.502 nan 8.230 nan 0.000 0.410 83 N N 0.674 119.309 118.700 -0.108 0.000 2.309 83 N HA -0.132 4.608 4.740 0.000 0.000 0.182 83 N C 1.053 176.457 175.510 -0.178 0.000 1.018 83 N CA 0.941 53.923 53.050 -0.113 0.000 0.876 83 N CB 0.178 38.605 38.487 -0.100 0.000 0.972 83 N HN 0.560 nan 8.380 nan 0.000 0.434 84 E N 1.121 121.139 120.200 -0.303 0.000 2.331 84 E HA -0.121 4.229 4.350 0.000 0.000 0.199 84 E C 1.359 177.820 176.600 -0.231 0.000 1.008 84 E CA 0.530 56.618 56.400 -0.521 0.000 0.843 84 E CB -0.130 28.989 29.700 -0.968 0.000 0.761 84 E HN 0.498 nan 8.360 nan 0.000 0.507 85 E N 0.038 120.167 120.200 -0.119 0.000 2.267 85 E HA -0.229 4.122 4.350 0.000 0.000 0.197 85 E C 1.404 177.994 176.600 -0.017 0.000 0.998 85 E CA 0.854 57.236 56.400 -0.030 0.000 0.830 85 E CB 0.025 29.730 29.700 0.009 0.000 0.751 85 E HN 0.236 nan 8.360 nan 0.000 0.491 86 Q N 0.106 119.881 119.800 -0.042 0.000 2.352 86 Q HA 0.023 4.363 4.340 0.000 0.000 0.212 86 Q C -0.046 175.953 176.000 -0.001 0.000 0.888 86 Q CA 0.134 55.925 55.803 -0.020 0.000 0.934 86 Q CB 0.683 29.406 28.738 -0.025 0.000 1.093 86 Q HN 0.016 nan 8.270 nan 0.000 0.523 87 D N 0.759 121.152 120.400 -0.010 0.000 2.344 87 D HA -0.017 4.623 4.640 0.000 0.000 0.253 87 D C 0.305 176.717 176.300 0.185 0.000 1.255 87 D CA 0.067 54.118 54.000 0.084 0.000 0.894 87 D CB 0.715 41.563 40.800 0.079 0.000 1.067 87 D HN -0.125 nan 8.370 nan 0.000 0.492 88 K N 3.114 123.582 120.400 0.113 0.000 2.589 88 K HA -0.115 4.205 4.320 0.000 0.000 0.195 88 K C 1.370 178.043 176.600 0.121 0.000 1.040 88 K CA 0.433 56.768 56.287 0.080 0.000 0.950 88 K CB 0.110 32.614 32.500 0.007 0.000 0.781 88 K HN 0.479 nan 8.250 nan 0.000 0.486 89 R N -0.818 119.814 120.500 0.220 0.000 2.254 89 R HA 0.125 4.465 4.340 0.000 0.000 0.195 89 R C 0.084 176.467 176.300 0.138 0.000 0.957 89 R CA 0.013 56.216 56.100 0.171 0.000 1.024 89 R CB 0.250 30.617 30.300 0.113 0.000 0.952 89 R HN -0.033 nan 8.270 nan 0.000 0.484 90 F N -0.330 119.675 119.950 0.092 0.000 2.397 90 F HA 0.305 4.832 4.527 0.000 0.000 0.331 90 F C 0.260 176.113 175.800 0.087 0.000 1.090 90 F CA -0.997 57.065 58.000 0.104 0.000 1.065 90 F CB 1.301 40.348 39.000 0.078 0.000 1.184 90 F HN -0.362 nan 8.300 nan 0.000 0.499 91 V N 3.077 123.177 119.914 0.309 0.000 2.483 91 V HA 0.689 4.809 4.120 0.000 0.000 0.295 91 V C -0.983 175.327 176.094 0.360 0.000 1.035 91 V CA -0.403 62.052 62.300 0.259 0.000 0.896 91 V CB 0.968 32.931 31.823 0.234 0.000 0.986 91 V HN 0.919 nan 8.190 nan 0.000 0.447 92 c N 4.997 123.742 118.600 0.241 0.000 3.080 92 c HA 0.891 5.461 4.570 0.000 0.000 0.307 92 c C -0.590 173.333 174.090 -0.279 0.000 1.311 92 c CA -1.027 55.363 56.329 0.102 0.000 1.533 92 c CB 1.942 44.467 42.510 0.025 0.000 1.970 92 c HN 1.012 nan 8.230 nan 0.000 0.467 93 K N 0.538 120.617 120.400 -0.535 0.000 2.543 93 K HA 0.469 4.789 4.320 0.000 0.000 0.255 93 K C -1.229 175.108 176.600 -0.439 0.000 0.934 93 K CA -0.227 55.641 56.287 -0.698 0.000 0.810 93 K CB 0.789 32.275 32.500 -1.690 0.000 1.315 93 K HN 0.906 nan 8.250 nan 0.000 0.433 94 H N 1.015 119.950 119.070 -0.226 0.000 2.488 94 H HA 0.652 5.209 4.556 0.000 0.000 0.347 94 H C -0.541 174.724 175.328 -0.106 0.000 1.174 94 H CA -0.229 55.745 56.048 -0.123 0.000 1.307 94 H CB 2.096 31.805 29.762 -0.089 0.000 1.517 94 H HN 0.660 nan 8.280 nan 0.000 0.554 95 S N 0.805 116.527 115.700 0.037 0.000 2.669 95 S HA 0.395 4.865 4.470 0.000 0.000 0.266 95 S C -1.766 172.855 174.600 0.034 0.000 1.149 95 S CA -0.838 57.375 58.200 0.021 0.000 0.842 95 S CB 1.028 64.226 63.200 -0.003 0.000 1.160 95 S HN 0.420 nan 8.310 nan 0.000 0.487 96 M N 2.410 122.028 119.600 0.030 0.000 2.602 96 M HA 0.722 5.202 4.480 0.000 0.000 0.312 96 M C -0.512 175.809 176.300 0.036 0.000 1.181 96 M CA -0.781 54.539 55.300 0.034 0.000 0.910 96 M CB 0.952 33.572 32.600 0.032 0.000 1.723 96 M HN 0.829 nan 8.290 nan 0.000 0.459 97 V N -1.896 118.042 119.914 0.040 0.000 3.114 97 V HA 0.632 4.752 4.120 0.000 0.000 0.308 97 V C -0.868 175.256 176.094 0.051 0.000 1.168 97 V CA -1.011 61.316 62.300 0.046 0.000 1.015 97 V CB 2.311 34.161 31.823 0.045 0.000 1.050 97 V HN 0.762 nan 8.190 nan 0.000 0.433 98 D N 2.408 122.844 120.400 0.060 0.000 2.382 98 D HA 0.524 5.164 4.640 0.000 0.000 0.245 98 D C -0.238 176.106 176.300 0.073 0.000 1.120 98 D CA -0.004 54.038 54.000 0.070 0.000 0.890 98 D CB 0.974 41.821 40.800 0.077 0.000 1.201 98 D HN 0.467 nan 8.370 nan 0.000 0.433 99 R N 0.242 120.790 120.500 0.080 0.000 2.836 99 R HA 0.847 5.187 4.340 0.000 0.000 0.269 99 R C 0.150 176.483 176.300 0.055 0.000 1.010 99 R CA -1.032 55.104 56.100 0.059 0.000 0.930 99 R CB 1.956 32.272 30.300 0.028 0.000 1.218 99 R HN 0.669 nan 8.270 nan 0.000 0.473 100 G N -0.636 108.149 108.800 -0.026 0.000 2.324 100 G HA2 0.155 4.115 3.960 0.000 0.000 0.293 100 G HA3 0.155 4.115 3.960 0.000 0.000 0.293 100 G C -0.472 174.393 174.900 -0.058 0.000 1.297 100 G CA -0.729 44.179 45.100 -0.320 0.000 0.853 100 G HN 0.347 nan 8.290 nan 0.000 0.535 101 W N 0.247 121.268 121.300 -0.465 0.000 2.280 101 W HA -0.161 4.499 4.660 0.000 0.000 0.332 101 W C 2.597 179.099 176.519 -0.029 0.000 1.300 101 W CA 2.384 59.636 57.345 -0.156 0.000 1.274 101 W CB -1.433 28.019 29.460 -0.012 0.000 1.141 101 W HN 0.900 nan 8.180 nan 0.000 0.474 102 G N 0.037 109.022 108.800 0.308 0.000 2.501 102 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 102 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 102 G C 0.806 175.774 174.900 0.115 0.000 1.114 102 G CA 1.177 46.390 45.100 0.189 0.000 0.757 102 G HN 0.606 nan 8.290 nan 0.000 0.559 103 N N -2.495 116.264 118.700 0.098 0.000 2.517 103 N HA 0.370 5.111 4.740 0.000 0.000 0.285 103 N C 1.018 176.549 175.510 0.035 0.000 1.528 103 N CA 0.127 53.213 53.050 0.060 0.000 0.892 103 N CB 0.708 39.231 38.487 0.060 0.000 1.356 103 N HN 0.195 nan 8.380 nan 0.000 0.495 104 G N -0.071 108.745 108.800 0.026 0.000 2.176 104 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 104 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 104 G C -0.017 174.872 174.900 -0.018 0.000 0.986 104 G CA 0.041 45.139 45.100 -0.004 0.000 0.643 104 G HN 0.473 nan 8.290 nan 0.000 0.522 105 c N 0.063 118.656 118.600 -0.012 0.000 2.454 105 c HA 0.745 5.315 4.570 0.000 0.000 0.336 105 c C 1.971 176.054 174.090 -0.012 0.000 1.189 105 c CA 0.321 56.633 56.329 -0.028 0.000 1.877 105 c CB 1.270 43.758 42.510 -0.035 0.000 2.348 105 c HN 0.658 nan 8.230 nan 0.000 0.508 106 G N 0.759 109.549 108.800 -0.016 0.000 2.623 106 G HA2 0.187 4.147 3.960 0.000 0.000 0.214 106 G HA3 0.187 4.147 3.960 0.000 0.000 0.214 106 G C 0.267 175.234 174.900 0.112 0.000 1.138 106 G CA 0.582 45.708 45.100 0.042 0.000 0.794 106 G HN 0.604 nan 8.290 nan 0.000 0.535 107 L N -0.252 120.942 121.223 -0.048 0.000 2.333 107 L HA 0.571 4.911 4.340 0.000 0.000 0.269 107 L C -0.994 175.705 176.870 -0.285 0.000 1.010 107 L CA -1.155 53.624 54.840 -0.101 0.000 0.818 107 L CB 2.185 44.244 42.059 -0.000 0.000 1.306 107 L HN -0.104 nan 8.230 nan 0.000 0.430 108 F N 0.396 120.342 119.950 -0.008 0.000 2.404 108 F HA 0.772 5.299 4.527 0.000 0.000 0.339 108 F C 0.834 176.625 175.800 -0.014 0.000 1.105 108 F CA -0.106 57.872 58.000 -0.037 0.000 1.087 108 F CB 1.810 40.743 39.000 -0.113 0.000 1.143 108 F HN 0.523 nan 8.300 nan 0.000 0.491 109 G N 2.048 110.936 108.800 0.147 0.000 2.325 109 G HA2 0.258 4.218 3.960 0.000 0.000 0.295 109 G HA3 0.258 4.218 3.960 0.000 0.000 0.295 109 G C -1.929 173.012 174.900 0.069 0.000 1.274 109 G CA -1.131 44.024 45.100 0.092 0.000 0.857 109 G HN 0.209 nan 8.290 nan 0.000 0.499 110 K N 0.306 120.737 120.400 0.050 0.000 2.183 110 K HA 0.624 4.944 4.320 0.000 0.000 0.274 110 K C 0.155 176.777 176.600 0.036 0.000 1.009 110 K CA -0.201 56.111 56.287 0.043 0.000 0.888 110 K CB 1.452 33.974 32.500 0.036 0.000 1.078 110 K HN 0.859 nan 8.250 nan 0.000 0.459 111 G N 0.661 109.483 108.800 0.036 0.000 2.448 111 G HA2 0.529 4.489 3.960 0.000 0.000 0.324 111 G HA3 0.529 4.489 3.960 0.000 0.000 0.324 111 G C -0.251 174.670 174.900 0.034 0.000 1.203 111 G CA -0.775 44.344 45.100 0.031 0.000 0.954 111 G HN 0.506 nan 8.290 nan 0.000 0.480 112 G N -0.697 108.126 108.800 0.038 0.000 2.544 112 G HA2 0.478 4.438 3.960 0.000 0.000 0.242 112 G HA3 0.478 4.438 3.960 0.000 0.000 0.242 112 G C -0.571 174.355 174.900 0.044 0.000 1.247 112 G CA -0.168 44.965 45.100 0.055 0.000 0.840 112 G HN 0.839 nan 8.290 nan 0.000 0.578 113 I N 0.493 121.084 120.570 0.035 0.000 2.913 113 I HA 0.683 4.853 4.170 0.000 0.000 0.302 113 I C -1.340 174.725 176.117 -0.087 0.000 1.246 113 I CA -1.044 60.252 61.300 -0.007 0.000 1.010 113 I CB 2.407 40.409 38.000 0.003 0.000 1.259 113 I HN 0.535 nan 8.210 nan 0.000 0.434 114 V N 5.143 124.959 119.914 -0.163 0.000 2.888 114 V HA 0.727 4.847 4.120 0.000 0.000 0.309 114 V C -1.185 174.805 176.094 -0.173 0.000 1.114 114 V CA 0.133 62.208 62.300 -0.375 0.000 0.940 114 V CB 2.490 33.895 31.823 -0.697 0.000 1.021 114 V HN 0.865 nan 8.190 nan 0.000 0.426 115 T N 5.154 119.637 114.554 -0.118 0.000 2.886 115 T HA 0.663 5.013 4.350 0.000 0.000 0.292 115 T C -1.058 173.730 174.700 0.146 0.000 1.012 115 T CA -0.295 61.841 62.100 0.060 0.000 0.982 115 T CB 1.228 70.213 68.868 0.195 0.000 1.018 115 T HN 0.900 nan 8.240 nan 0.000 0.451 116 c N 2.160 120.859 118.600 0.166 0.000 2.898 116 c HA 1.016 5.586 4.570 0.000 0.000 0.304 116 c C -0.255 174.042 174.090 0.346 0.000 1.237 116 c CA -0.657 55.828 56.329 0.260 0.000 1.529 116 c CB 1.179 43.779 42.510 0.151 0.000 2.021 116 c HN 1.105 nan 8.230 nan 0.000 0.474 117 A N 2.255 125.335 122.820 0.433 0.000 2.574 117 A HA 0.769 5.089 4.320 0.000 0.000 0.297 117 A C -0.957 176.665 177.584 0.065 0.000 1.062 117 A CA -0.399 51.803 52.037 0.274 0.000 0.686 117 A CB 1.214 20.270 19.000 0.094 0.000 1.285 117 A HN 0.954 nan 8.150 nan 0.000 0.403 118 M N 2.376 121.734 119.600 -0.403 0.000 2.162 118 M HA 0.471 4.951 4.480 0.000 0.000 0.356 118 M C -1.352 174.788 176.300 -0.266 0.000 1.303 118 M CA -0.175 54.602 55.300 -0.873 0.000 1.116 118 M CB 0.026 32.014 32.600 -1.020 0.000 1.632 118 M HN 0.662 nan 8.290 nan 0.000 0.469 119 F N 5.050 124.827 119.950 -0.288 0.000 2.385 119 F HA 0.459 4.986 4.527 0.000 0.000 0.360 119 F C -0.983 174.754 175.800 -0.105 0.000 1.122 119 F CA -0.204 57.705 58.000 -0.151 0.000 1.090 119 F CB 0.927 39.883 39.000 -0.075 0.000 1.150 119 F HN 0.453 nan 8.300 nan 0.000 0.472 120 T N 6.301 120.611 114.554 -0.407 0.000 2.809 120 T HA 0.216 4.566 4.350 0.000 0.000 0.284 120 T C -0.748 173.674 174.700 -0.463 0.000 0.992 120 T CA -0.456 61.497 62.100 -0.246 0.000 0.957 120 T CB 0.693 69.466 68.868 -0.159 0.000 0.942 120 T HN 0.760 nan 8.240 nan 0.000 0.439 121 c N 3.721 122.151 118.600 -0.284 0.000 2.644 121 c HA 0.325 4.895 4.570 0.000 0.000 0.417 121 c C 1.467 175.452 174.090 -0.175 0.000 1.304 121 c CA -0.016 56.090 56.329 -0.372 0.000 2.035 121 c CB -0.575 41.703 42.510 -0.387 0.000 2.673 121 c HN 0.995 nan 8.230 nan 0.000 0.602 122 K N 1.771 122.053 120.400 -0.196 0.000 2.399 122 K HA 0.180 4.500 4.320 0.000 0.000 0.196 122 K C -0.132 176.434 176.600 -0.056 0.000 1.103 122 K CA 0.236 56.459 56.287 -0.107 0.000 0.986 122 K CB 0.409 32.832 32.500 -0.129 0.000 0.952 122 K HN 0.572 nan 8.250 nan 0.000 0.541 123 K N 1.410 121.768 120.400 -0.069 0.000 2.542 123 K HA 0.189 4.510 4.320 0.000 0.000 0.259 123 K C -2.083 174.518 176.600 0.000 0.000 0.932 123 K CA -0.639 55.641 56.287 -0.012 0.000 0.820 123 K CB 1.273 33.761 32.500 -0.021 0.000 1.345 123 K HN 0.081 nan 8.250 nan 0.000 0.432 124 N N 2.114 120.864 118.700 0.082 0.000 2.610 124 N HA 0.557 5.297 4.740 0.000 0.000 0.264 124 N C -1.357 174.271 175.510 0.196 0.000 1.348 124 N CA -1.046 52.090 53.050 0.144 0.000 0.819 124 N CB 1.267 39.911 38.487 0.262 0.000 1.521 124 N HN 0.540 nan 8.380 nan 0.000 0.497 125 M N -1.795 117.959 119.600 0.257 0.000 2.591 125 M HA 0.658 5.138 4.480 0.000 0.000 0.306 125 M C -1.373 175.140 176.300 0.354 0.000 1.190 125 M CA -0.595 54.877 55.300 0.287 0.000 0.889 125 M CB 2.582 35.351 32.600 0.282 0.000 1.728 125 M HN 0.457 nan 8.290 nan 0.000 0.458 126 E N 0.600 120.994 120.200 0.324 0.000 2.227 126 E HA 0.676 5.027 4.350 0.000 0.000 0.268 126 E C -0.726 176.063 176.600 0.316 0.000 0.907 126 E CA -1.046 55.545 56.400 0.318 0.000 0.786 126 E CB 2.546 32.374 29.700 0.214 0.000 1.191 126 E HN 0.945 nan 8.360 nan 0.000 0.411 127 G N 2.154 111.141 108.800 0.312 0.000 2.368 127 G HA2 0.457 4.417 3.960 0.000 0.000 0.320 127 G HA3 0.457 4.417 3.960 0.000 0.000 0.320 127 G C -0.677 174.165 174.900 -0.097 0.000 1.158 127 G CA -0.440 44.593 45.100 -0.113 0.000 0.912 127 G HN 0.238 nan 8.290 nan 0.000 0.456 128 K N 1.716 122.054 120.400 -0.103 0.000 2.328 128 K HA 0.501 4.821 4.320 0.000 0.000 0.246 128 K C -0.555 176.012 176.600 -0.055 0.000 0.955 128 K CA -0.922 55.341 56.287 -0.040 0.000 0.817 128 K CB 2.644 35.151 32.500 0.013 0.000 1.208 128 K HN 0.288 nan 8.250 nan 0.000 0.432 129 I N 2.649 123.212 120.570 -0.012 0.000 2.321 129 I HA 0.229 4.399 4.170 0.000 0.000 0.291 129 I C -0.264 175.891 176.117 0.063 0.000 0.998 129 I CA -0.860 60.451 61.300 0.017 0.000 1.227 129 I CB 1.279 39.290 38.000 0.019 0.000 1.368 129 I HN 0.220 nan 8.210 nan 0.000 0.466 130 V N 7.096 127.096 119.914 0.143 0.000 2.398 130 V HA 0.261 4.381 4.120 0.000 0.000 0.286 130 V C 0.105 176.299 176.094 0.168 0.000 1.026 130 V CA -0.688 61.725 62.300 0.188 0.000 0.868 130 V CB 1.711 33.739 31.823 0.343 0.000 0.982 130 V HN 0.752 nan 8.190 nan 0.000 0.443 131 Q N 4.962 124.760 119.800 -0.002 0.000 2.325 131 Q HA 0.423 4.763 4.340 0.000 0.000 0.262 131 Q C -2.360 173.493 176.000 -0.246 0.000 0.968 131 Q CA -1.947 53.806 55.803 -0.084 0.000 0.877 131 Q CB 1.734 30.449 28.738 -0.038 0.000 1.253 131 Q HN 0.315 nan 8.270 nan 0.000 0.448 132 P HA -0.277 nan 4.420 nan 0.000 0.218 132 P C 0.477 177.649 177.300 -0.214 0.000 1.154 132 P CA 1.675 64.489 63.100 -0.477 0.000 0.872 132 P CB 0.276 31.741 31.700 -0.392 0.000 0.790 133 E N -0.902 119.216 120.200 -0.136 0.000 2.086 133 E HA -0.163 4.187 4.350 0.000 0.000 0.200 133 E C 0.551 177.115 176.600 -0.060 0.000 1.012 133 E CA 1.139 57.494 56.400 -0.074 0.000 0.812 133 E CB -0.670 28.999 29.700 -0.052 0.000 0.743 133 E HN 0.308 nan 8.360 nan 0.000 0.453 134 N N 0.568 119.223 118.700 -0.076 0.000 3.112 134 N HA 0.233 4.973 4.740 0.000 0.000 0.270 134 N C -1.114 174.341 175.510 -0.093 0.000 1.385 134 N CA 0.025 53.037 53.050 -0.063 0.000 0.986 134 N CB 0.689 39.148 38.487 -0.046 0.000 1.261 134 N HN 0.035 nan 8.380 nan 0.000 0.495 135 L N 0.787 121.947 121.223 -0.104 0.000 2.404 135 L HA 0.327 4.667 4.340 0.000 0.000 0.272 135 L C 0.006 176.731 176.870 -0.240 0.000 0.980 135 L CA -0.474 54.238 54.840 -0.213 0.000 0.836 135 L CB 2.610 44.521 42.059 -0.247 0.000 1.238 135 L HN 0.190 nan 8.230 nan 0.000 0.408 136 E N 2.992 123.026 120.200 -0.277 0.000 2.197 136 E HA 0.364 4.714 4.350 0.000 0.000 0.281 136 E C -1.712 174.699 176.600 -0.315 0.000 0.995 136 E CA -0.498 55.803 56.400 -0.166 0.000 0.808 136 E CB 1.045 30.697 29.700 -0.082 0.000 1.093 136 E HN 0.347 nan 8.360 nan 0.000 0.394 137 Y N 1.733 122.027 120.300 -0.010 0.000 2.393 137 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 137 Y C 0.056 175.955 175.900 -0.002 0.000 0.988 137 Y CA -0.822 57.274 58.100 -0.006 0.000 1.078 137 Y CB 2.312 40.756 38.460 -0.026 0.000 1.203 137 Y HN 0.312 nan 8.280 nan 0.000 0.453 138 T N 3.711 118.347 114.554 0.136 0.000 2.749 138 T HA 0.578 4.928 4.350 0.000 0.000 0.287 138 T C -0.668 174.081 174.700 0.082 0.000 0.970 138 T CA -0.550 61.603 62.100 0.088 0.000 0.980 138 T CB 0.614 69.517 68.868 0.058 0.000 0.924 138 T HN 0.321 nan 8.240 nan 0.000 0.456 139 V N 4.118 124.077 119.914 0.077 0.000 2.604 139 V HA 0.506 4.626 4.120 0.000 0.000 0.305 139 V C -0.304 175.829 176.094 0.065 0.000 1.043 139 V CA -0.791 61.554 62.300 0.075 0.000 0.888 139 V CB 2.238 34.123 31.823 0.103 0.000 0.995 139 V HN 0.668 nan 8.190 nan 0.000 0.429 140 V N 5.801 125.741 119.914 0.043 0.000 2.398 140 V HA 0.515 4.635 4.120 0.000 0.000 0.286 140 V C -0.535 175.518 176.094 -0.068 0.000 1.026 140 V CA -0.464 61.835 62.300 -0.001 0.000 0.868 140 V CB 1.590 33.407 31.823 -0.009 0.000 0.982 140 V HN 0.661 nan 8.190 nan 0.000 0.443 141 I N 4.105 124.592 120.570 -0.139 0.000 2.330 141 I HA 0.496 4.666 4.170 0.000 0.000 0.289 141 I C 0.254 176.202 176.117 -0.281 0.000 1.001 141 I CA 0.197 61.270 61.300 -0.379 0.000 1.193 141 I CB 1.774 39.570 38.000 -0.340 0.000 1.345 141 I HN 0.562 nan 8.210 nan 0.000 0.461 142 T N 7.450 121.812 114.554 -0.319 0.000 2.847 142 T HA 0.502 4.852 4.350 0.000 0.000 0.291 142 T C -2.693 171.879 174.700 -0.213 0.000 0.998 142 T CA -1.406 60.580 62.100 -0.189 0.000 0.967 142 T CB 1.689 70.480 68.868 -0.129 0.000 0.954 142 T HN 0.225 nan 8.240 nan 0.000 0.441 143 P HA 0.246 nan 4.420 nan 0.000 0.279 143 P C -0.528 176.699 177.300 -0.120 0.000 1.252 143 P CA -0.656 62.295 63.100 -0.249 0.000 0.811 143 P CB 0.605 31.986 31.700 -0.532 0.000 1.035 144 H N 0.847 119.763 119.070 -0.256 0.000 3.224 144 H HA 0.075 4.631 4.556 0.000 0.000 0.265 144 H C 1.170 176.434 175.328 -0.106 0.000 1.461 144 H CA 0.110 56.061 56.048 -0.162 0.000 1.509 144 H CB 0.139 29.814 29.762 -0.146 0.000 1.686 144 H HN 0.452 nan 8.280 nan 0.000 0.514 145 S N 1.459 117.161 115.700 0.002 0.000 2.478 145 S HA 0.038 4.508 4.470 0.000 0.000 0.222 145 S C 1.892 176.525 174.600 0.056 0.000 1.008 145 S CA 0.380 58.647 58.200 0.111 0.000 0.928 145 S CB 0.446 63.747 63.200 0.168 0.000 0.781 145 S HN 0.781 nan 8.310 nan 0.000 0.518 146 G N 1.008 109.792 108.800 -0.028 0.000 2.179 146 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 146 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 146 G C -0.102 174.780 174.900 -0.030 0.000 0.977 146 G CA 0.266 45.337 45.100 -0.049 0.000 0.641 146 G HN 0.604 nan 8.290 nan 0.000 0.533 147 E N 0.958 121.163 120.200 0.009 0.000 2.529 147 E HA 0.024 4.374 4.350 0.000 0.000 0.259 147 E C 1.466 178.057 176.600 -0.015 0.000 0.966 147 E CA 0.611 57.041 56.400 0.051 0.000 0.937 147 E CB 0.299 30.103 29.700 0.173 0.000 0.923 147 E HN 0.578 nan 8.360 nan 0.000 0.468 148 E N 3.451 123.621 120.200 -0.050 0.000 2.164 148 E HA -0.295 4.055 4.350 0.000 0.000 0.206 148 E C 0.434 176.819 176.600 -0.358 0.000 1.032 148 E CA 1.913 58.177 56.400 -0.227 0.000 0.832 148 E CB -0.054 29.445 29.700 -0.334 0.000 0.742 148 E HN 0.594 nan 8.360 nan 0.000 0.460 149 H N -2.093 116.998 119.070 0.036 0.000 2.542 149 H HA 0.361 4.917 4.556 0.000 0.000 0.283 149 H C 1.010 176.189 175.328 -0.249 0.000 1.059 149 H CA 0.305 56.342 56.048 -0.018 0.000 1.162 149 H CB 0.967 30.785 29.762 0.093 0.000 1.539 149 H HN 0.214 nan 8.280 nan 0.000 0.543 150 A N 0.508 123.141 122.820 -0.312 0.000 2.072 150 A HA 0.054 4.374 4.320 0.000 0.000 0.216 150 A C 0.823 178.183 177.584 -0.373 0.000 1.156 150 A CA 0.046 51.694 52.037 -0.649 0.000 0.701 150 A CB -0.076 18.625 19.000 -0.499 0.000 0.816 150 A HN 0.137 nan 8.150 nan 0.000 0.458 151 V N 0.974 120.744 119.914 -0.239 0.000 2.434 151 V HA 0.354 4.475 4.120 0.000 0.000 0.281 151 V C 1.638 177.645 176.094 -0.144 0.000 1.005 151 V CA 1.003 63.190 62.300 -0.188 0.000 1.089 151 V CB -0.632 31.110 31.823 -0.135 0.000 0.978 151 V HN 1.028 nan 8.190 nan 0.000 0.474 152 G N 4.119 112.834 108.800 -0.141 0.000 2.180 152 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 152 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 152 G C 0.400 175.250 174.900 -0.084 0.000 0.989 152 G CA 0.395 45.440 45.100 -0.092 0.000 0.692 152 G HN 0.746 nan 8.290 nan 0.000 0.526 153 N N 1.223 119.845 118.700 -0.130 0.000 2.431 153 N HA 0.195 4.935 4.740 0.000 0.000 0.265 153 N C 1.123 176.603 175.510 -0.051 0.000 1.184 153 N CA 0.456 53.448 53.050 -0.096 0.000 0.943 153 N CB 0.675 39.051 38.487 -0.184 0.000 1.080 153 N HN 0.449 nan 8.380 nan 0.000 0.477 154 D N 1.678 122.069 120.400 -0.016 0.000 2.349 154 D HA -0.021 4.619 4.640 0.000 0.000 0.214 154 D C 0.880 177.190 176.300 0.017 0.000 1.063 154 D CA 0.126 54.125 54.000 -0.002 0.000 0.847 154 D CB -0.191 40.609 40.800 0.001 0.000 0.933 154 D HN 0.305 nan 8.370 nan 0.000 0.513 155 T N 0.166 114.739 114.554 0.032 0.000 2.822 155 T HA -0.007 4.343 4.350 0.000 0.000 0.270 155 T C 1.693 176.418 174.700 0.041 0.000 1.064 155 T CA 2.193 64.317 62.100 0.040 0.000 1.131 155 T CB -0.512 68.391 68.868 0.060 0.000 0.858 155 T HN 0.609 nan 8.240 nan 0.000 0.483 156 G N 0.771 109.601 108.800 0.051 0.000 2.205 156 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 156 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 156 G C 0.633 175.559 174.900 0.042 0.000 0.980 156 G CA 0.284 45.407 45.100 0.039 0.000 0.632 156 G HN 0.417 nan 8.290 nan 0.000 0.533 157 K N 0.246 120.679 120.400 0.054 0.000 3.041 157 K HA 0.419 4.739 4.320 0.000 0.000 0.243 157 K C 0.691 177.248 176.600 -0.072 0.000 1.167 157 K CA 0.067 56.351 56.287 -0.005 0.000 1.235 157 K CB -0.014 32.468 32.500 -0.031 0.000 1.205 157 K HN 0.673 nan 8.250 nan 0.000 0.448 158 H N -2.431 116.630 119.070 -0.015 0.000 3.838 158 H HA 0.182 4.738 4.556 0.000 0.000 0.255 158 H C 0.842 176.153 175.328 -0.029 0.000 1.074 158 H CA 0.232 56.271 56.048 -0.015 0.000 1.143 158 H CB 1.170 30.918 29.762 -0.024 0.000 1.479 158 H HN 0.284 nan 8.280 nan 0.000 0.644 159 G N 0.025 108.869 108.800 0.073 0.000 2.552 159 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 159 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 159 G C -1.003 173.894 174.900 -0.005 0.000 1.240 159 G CA -0.616 44.486 45.100 0.004 0.000 1.002 159 G HN 0.034 nan 8.290 nan 0.000 0.493 160 K N 0.347 120.734 120.400 -0.022 0.000 2.450 160 K HA 0.343 4.663 4.320 0.000 0.000 0.257 160 K C -0.319 176.280 176.600 -0.001 0.000 0.953 160 K CA -0.352 55.931 56.287 -0.007 0.000 0.844 160 K CB 1.047 33.544 32.500 -0.005 0.000 1.103 160 K HN 0.461 nan 8.250 nan 0.000 0.429 161 E N 2.404 122.609 120.200 0.010 0.000 2.331 161 E HA 0.297 4.647 4.350 0.000 0.000 0.272 161 E C -0.590 176.027 176.600 0.029 0.000 1.036 161 E CA -0.773 55.640 56.400 0.021 0.000 0.864 161 E CB 1.459 31.171 29.700 0.021 0.000 1.035 161 E HN 0.489 nan 8.360 nan 0.000 0.408 162 V N 0.014 119.954 119.914 0.043 0.000 2.789 162 V HA 0.516 4.636 4.120 0.000 0.000 0.311 162 V C -1.054 175.072 176.094 0.054 0.000 1.073 162 V CA -1.113 61.216 62.300 0.047 0.000 0.921 162 V CB 2.034 33.893 31.823 0.060 0.000 1.009 162 V HN 0.419 nan 8.190 nan 0.000 0.426 163 K N 4.780 125.208 120.400 0.048 0.000 2.159 163 K HA 0.714 5.034 4.320 0.000 0.000 0.266 163 K C -0.982 175.655 176.600 0.062 0.000 0.975 163 K CA -0.346 55.974 56.287 0.054 0.000 0.865 163 K CB 2.271 34.793 32.500 0.036 0.000 1.087 163 K HN 0.824 nan 8.250 nan 0.000 0.446 164 I N 1.172 121.798 120.570 0.094 0.000 2.545 164 I HA 0.243 4.413 4.170 0.000 0.000 0.292 164 I C -0.419 175.776 176.117 0.130 0.000 1.040 164 I CA -0.658 60.698 61.300 0.093 0.000 1.068 164 I CB 2.407 40.452 38.000 0.074 0.000 1.251 164 I HN 0.364 nan 8.210 nan 0.000 0.424 165 T N 5.909 120.511 114.554 0.080 0.000 2.934 165 T HA 0.233 4.583 4.350 0.000 0.000 0.328 165 T C -1.949 172.780 174.700 0.049 0.000 1.068 165 T CA -1.165 60.981 62.100 0.076 0.000 1.018 165 T CB 1.570 70.459 68.868 0.035 0.000 1.009 165 T HN 0.305 nan 8.240 nan 0.000 0.471 166 P HA -0.263 nan 4.420 nan 0.000 0.227 166 P C 0.792 178.087 177.300 -0.009 0.000 1.106 166 P CA 1.365 64.473 63.100 0.013 0.000 0.998 166 P CB 0.232 31.951 31.700 0.031 0.000 0.769 167 Q N -1.003 118.793 119.800 -0.007 0.000 2.824 167 Q HA 0.213 4.553 4.340 0.000 0.000 0.371 167 Q C -0.336 175.659 176.000 -0.008 0.000 1.071 167 Q CA 0.104 55.899 55.803 -0.013 0.000 1.064 167 Q CB -0.315 28.412 28.738 -0.019 0.000 1.332 167 Q HN 0.195 nan 8.270 nan 0.000 0.445 168 S N -1.134 114.564 115.700 -0.004 0.000 2.941 168 S HA 0.279 4.749 4.470 0.000 0.000 0.248 168 S C 0.104 174.703 174.600 -0.002 0.000 0.962 168 S CA 0.300 58.498 58.200 -0.002 0.000 1.092 168 S CB -0.340 62.863 63.200 0.004 0.000 1.113 168 S HN 0.531 nan 8.310 nan 0.000 0.512 169 S N 0.780 116.476 115.700 -0.007 0.000 3.569 169 S HA -0.199 4.271 4.470 0.000 0.000 0.635 169 S C -0.158 174.438 174.600 -0.008 0.000 2.396 169 S CA 0.151 58.346 58.200 -0.009 0.000 2.612 169 S CB -2.039 61.157 63.200 -0.007 0.000 0.331 169 S HN 0.836 nan 8.310 nan 0.000 1.764 170 I N 2.112 122.678 120.570 -0.007 0.000 2.720 170 I HA 0.486 4.656 4.170 0.000 0.000 0.287 170 I C 1.007 177.126 176.117 0.004 0.000 1.090 170 I CA 0.578 61.875 61.300 -0.004 0.000 1.384 170 I CB 0.886 38.883 38.000 -0.004 0.000 1.420 170 I HN 0.715 nan 8.210 nan 0.000 0.575 171 T N 4.454 119.013 114.554 0.008 0.000 2.824 171 T HA 0.391 4.742 4.350 0.000 0.000 0.282 171 T C -0.489 174.225 174.700 0.024 0.000 0.993 171 T CA -0.793 61.317 62.100 0.017 0.000 0.967 171 T CB 0.993 69.874 68.868 0.022 0.000 0.960 171 T HN 0.419 nan 8.240 nan 0.000 0.441 172 E N 1.508 121.723 120.200 0.025 0.000 2.175 172 E HA 0.613 4.963 4.350 0.000 0.000 0.278 172 E C -0.791 175.831 176.600 0.037 0.000 0.969 172 E CA -0.824 55.594 56.400 0.030 0.000 0.796 172 E CB 1.947 31.661 29.700 0.024 0.000 1.104 172 E HN 0.683 nan 8.360 nan 0.000 0.395 173 A N 3.234 126.082 122.820 0.046 0.000 2.330 173 A HA 0.271 4.591 4.320 0.000 0.000 0.313 173 A C -0.501 177.111 177.584 0.046 0.000 1.124 173 A CA -0.667 51.399 52.037 0.049 0.000 0.774 173 A CB 1.046 20.086 19.000 0.067 0.000 1.198 173 A HN 0.664 nan 8.150 nan 0.000 0.465 174 E N 3.693 123.916 120.200 0.039 0.000 2.081 174 E HA 0.442 4.792 4.350 0.000 0.000 0.276 174 E C -1.346 175.282 176.600 0.048 0.000 0.950 174 E CA -0.388 56.036 56.400 0.040 0.000 0.776 174 E CB 0.505 30.222 29.700 0.030 0.000 1.094 174 E HN 0.659 nan 8.360 nan 0.000 0.402 175 L N 4.964 126.229 121.223 0.071 0.000 2.270 175 L HA 0.219 4.559 4.340 0.000 0.000 0.286 175 L C 0.254 177.207 176.870 0.139 0.000 1.059 175 L CA -0.698 54.205 54.840 0.105 0.000 0.839 175 L CB 0.806 42.938 42.059 0.120 0.000 1.221 175 L HN 0.524 nan 8.230 nan 0.000 0.431 176 T N 2.913 117.521 114.554 0.090 0.000 2.656 176 T HA 0.019 4.369 4.350 0.000 0.000 0.258 176 T C 1.318 176.019 174.700 0.001 0.000 1.020 176 T CA 1.404 63.530 62.100 0.044 0.000 1.191 176 T CB 0.283 69.168 68.868 0.027 0.000 1.004 176 T HN 1.068 nan 8.240 nan 0.000 0.498 177 G N 2.775 111.525 108.800 -0.083 0.000 2.234 177 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 177 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 177 G C 0.560 175.217 174.900 -0.405 0.000 0.987 177 G CA 0.433 45.378 45.100 -0.259 0.000 0.625 177 G HN 0.760 nan 8.290 nan 0.000 0.532 178 Y N 0.660 120.954 120.300 -0.011 0.000 2.430 178 Y HA 0.460 5.010 4.550 0.000 0.000 0.248 178 Y C 1.914 177.809 175.900 -0.010 0.000 1.108 178 Y CA 1.035 59.127 58.100 -0.013 0.000 1.264 178 Y CB 0.907 39.359 38.460 -0.012 0.000 1.172 178 Y HN 1.096 nan 8.280 nan 0.000 0.520 179 G N -0.227 108.633 108.800 0.101 0.000 2.460 179 G HA2 -0.055 3.905 3.960 0.000 0.000 0.207 179 G HA3 -0.055 3.905 3.960 0.000 0.000 0.207 179 G C -0.640 174.303 174.900 0.071 0.000 1.170 179 G CA -0.380 44.760 45.100 0.067 0.000 1.151 179 G HN -0.012 nan 8.290 nan 0.000 0.575 180 T N -0.555 114.036 114.554 0.062 0.000 2.993 180 T HA 0.631 4.981 4.350 0.000 0.000 0.312 180 T C -0.957 173.779 174.700 0.059 0.000 1.115 180 T CA 0.263 62.396 62.100 0.056 0.000 1.027 180 T CB 2.240 71.132 68.868 0.041 0.000 1.116 180 T HN 1.326 nan 8.240 nan 0.000 0.464 181 V N 1.976 121.930 119.914 0.066 0.000 2.881 181 V HA 0.836 4.956 4.120 0.000 0.000 0.316 181 V C -0.440 175.696 176.094 0.070 0.000 1.070 181 V CA -0.157 62.189 62.300 0.077 0.000 0.976 181 V CB 2.372 34.262 31.823 0.112 0.000 1.038 181 V HN 0.952 nan 8.190 nan 0.000 0.446 182 T N 5.838 120.431 114.554 0.065 0.000 2.848 182 T HA 0.603 4.953 4.350 0.000 0.000 0.285 182 T C -0.770 173.951 174.700 0.035 0.000 0.995 182 T CA -0.343 61.785 62.100 0.046 0.000 0.970 182 T CB 1.055 69.944 68.868 0.034 0.000 0.976 182 T HN 0.577 nan 8.240 nan 0.000 0.441 183 M N 2.931 122.544 119.600 0.021 0.000 2.243 183 M HA 0.444 4.924 4.480 0.000 0.000 0.324 183 M C -0.320 175.969 176.300 -0.017 0.000 1.031 183 M CA -0.644 54.649 55.300 -0.011 0.000 0.949 183 M CB 2.265 34.854 32.600 -0.019 0.000 1.615 183 M HN 0.480 nan 8.290 nan 0.000 0.430 184 E N 3.050 123.234 120.200 -0.027 0.000 2.255 184 E HA 0.390 4.740 4.350 0.000 0.000 0.245 184 E C -1.591 174.980 176.600 -0.048 0.000 0.909 184 E CA -0.524 55.860 56.400 -0.028 0.000 0.747 184 E CB 0.943 30.633 29.700 -0.017 0.000 1.215 184 E HN 0.781 nan 8.360 nan 0.000 0.424 185 c N 2.351 120.912 118.600 -0.065 0.000 2.370 185 c HA 0.541 5.111 4.570 0.000 0.000 0.354 185 c C 0.429 174.465 174.090 -0.090 0.000 1.218 185 c CA -0.726 55.542 56.329 -0.101 0.000 2.154 185 c CB 0.990 43.409 42.510 -0.152 0.000 2.391 185 c HN 0.643 nan 8.230 nan 0.000 0.540 186 S N 2.119 117.759 115.700 -0.100 0.000 2.474 186 S HA 0.418 4.889 4.470 0.000 0.000 0.321 186 S C -1.683 172.860 174.600 -0.094 0.000 1.080 186 S CA -1.007 57.147 58.200 -0.076 0.000 1.106 186 S CB 0.984 64.156 63.200 -0.047 0.000 0.984 186 S HN 0.568 nan 8.310 nan 0.000 0.464 187 P HA 0.023 nan 4.420 nan 0.000 0.213 187 P C -0.269 176.999 177.300 -0.053 0.000 1.170 187 P CA 0.598 63.651 63.100 -0.078 0.000 0.889 187 P CB 0.040 31.693 31.700 -0.078 0.000 0.782 188 R N 2.019 122.497 120.500 -0.038 0.000 4.082 188 R HA -0.063 4.278 4.340 0.000 0.000 0.210 188 R C 0.759 177.078 176.300 0.031 0.000 0.488 188 R CA 1.570 57.668 56.100 -0.003 0.000 0.946 188 R CB -2.416 27.883 30.300 -0.001 0.000 0.976 188 R HN 0.584 nan 8.270 nan 0.000 0.301 189 T N -1.642 112.957 114.554 0.075 0.000 0.541 189 T HA -0.106 4.244 4.350 0.000 0.000 0.774 189 T C 0.825 175.596 174.700 0.118 0.000 0.992 189 T CA 1.191 63.362 62.100 0.119 0.000 4.077 189 T CB -1.080 67.837 68.868 0.081 0.000 2.303 189 T HN 1.085 nan 8.240 nan 0.000 0.398 190 G N 0.072 108.933 108.800 0.101 0.000 3.819 190 G HA2 0.449 4.410 3.960 0.000 0.000 0.210 190 G HA3 0.449 4.410 3.960 0.000 0.000 0.210 190 G C -0.566 174.363 174.900 0.048 0.000 1.018 190 G CA 0.252 45.377 45.100 0.041 0.000 0.882 190 G HN 1.833 nan 8.290 nan 0.000 0.377 191 L N 0.724 121.998 121.223 0.084 0.000 2.775 191 L HA 0.722 5.062 4.340 0.000 0.000 0.263 191 L C -1.994 174.918 176.870 0.071 0.000 1.017 191 L CA -0.708 54.135 54.840 0.006 0.000 0.891 191 L CB 1.942 43.928 42.059 -0.123 0.000 1.482 191 L HN 0.172 nan 8.230 nan 0.000 0.410 192 D N 0.932 121.342 120.400 0.017 0.000 2.374 192 D HA 0.216 4.856 4.640 0.000 0.000 0.240 192 D C 0.365 176.696 176.300 0.052 0.000 1.229 192 D CA 0.139 54.192 54.000 0.087 0.000 0.895 192 D CB 0.153 40.982 40.800 0.048 0.000 1.046 192 D HN 0.332 nan 8.370 nan 0.000 0.498 193 F N 2.568 122.509 119.950 -0.015 0.000 2.773 193 F HA 0.057 4.584 4.527 0.000 0.000 0.299 193 F C 1.507 177.296 175.800 -0.018 0.000 1.204 193 F CA 0.232 58.220 58.000 -0.020 0.000 1.454 193 F CB -0.494 38.499 39.000 -0.012 0.000 1.117 193 F HN 0.411 nan 8.300 nan 0.000 0.590 194 N N -0.306 118.468 118.700 0.123 0.000 2.349 194 N HA -0.050 4.690 4.740 0.000 0.000 0.180 194 N C 1.379 176.912 175.510 0.039 0.000 1.024 194 N CA 0.716 53.811 53.050 0.076 0.000 0.869 194 N CB 0.013 38.540 38.487 0.067 0.000 1.022 194 N HN -0.020 nan 8.380 nan 0.000 0.433 195 E N -0.171 120.039 120.200 0.017 0.000 2.444 195 E HA 0.133 4.483 4.350 0.000 0.000 0.191 195 E C -0.258 176.312 176.600 -0.049 0.000 1.041 195 E CA 0.245 56.653 56.400 0.013 0.000 0.883 195 E CB 0.285 30.007 29.700 0.038 0.000 1.024 195 E HN 0.291 nan 8.360 nan 0.000 0.470 196 M N 0.403 119.942 119.600 -0.103 0.000 2.602 196 M HA 0.429 4.909 4.480 0.000 0.000 0.312 196 M C -0.272 175.945 176.300 -0.139 0.000 1.181 196 M CA -1.119 54.071 55.300 -0.182 0.000 0.910 196 M CB 2.152 34.562 32.600 -0.315 0.000 1.723 196 M HN -0.373 nan 8.290 nan 0.000 0.459 197 V N 2.658 122.482 119.914 -0.150 0.000 2.656 197 V HA 0.466 4.586 4.120 0.000 0.000 0.307 197 V C -0.860 175.145 176.094 -0.149 0.000 1.051 197 V CA -0.965 61.211 62.300 -0.206 0.000 0.893 197 V CB 2.377 33.929 31.823 -0.452 0.000 0.999 197 V HN 0.748 nan 8.190 nan 0.000 0.426 198 L N 5.547 126.705 121.223 -0.108 0.000 2.283 198 L HA 0.581 4.921 4.340 0.000 0.000 0.287 198 L C -0.685 176.195 176.870 0.018 0.000 1.073 198 L CA 0.110 54.941 54.840 -0.016 0.000 0.822 198 L CB 0.851 42.917 42.059 0.013 0.000 1.186 198 L HN 0.645 nan 8.230 nan 0.000 0.436 199 L N 5.286 126.594 121.223 0.142 0.000 2.282 199 L HA 0.522 4.862 4.340 0.000 0.000 0.288 199 L C -0.637 176.441 176.870 0.348 0.000 1.033 199 L CA 0.183 55.174 54.840 0.252 0.000 0.807 199 L CB 1.379 43.651 42.059 0.356 0.000 1.209 199 L HN 0.726 nan 8.230 nan 0.000 0.423 200 Q N 5.617 125.595 119.800 0.298 0.000 2.330 200 Q HA 0.590 4.930 4.340 0.000 0.000 0.269 200 Q C -1.237 174.948 176.000 0.308 0.000 1.022 200 Q CA -0.304 55.664 55.803 0.274 0.000 0.796 200 Q CB 2.336 31.175 28.738 0.169 0.000 1.271 200 Q HN 0.659 nan 8.270 nan 0.000 0.450 201 M N 3.569 123.380 119.600 0.351 0.000 1.980 201 M HA 0.285 4.765 4.480 0.000 0.000 0.282 201 M C -0.593 175.857 176.300 0.249 0.000 0.878 201 M CA -0.406 55.090 55.300 0.326 0.000 0.900 201 M CB 0.924 33.791 32.600 0.445 0.000 1.577 201 M HN 0.578 nan 8.290 nan 0.000 0.396 202 K N 0.247 120.751 120.400 0.174 0.000 1.941 202 K HA -0.203 4.117 4.320 0.000 0.000 0.187 202 K C 0.020 176.670 176.600 0.084 0.000 1.490 202 K CA 1.629 57.987 56.287 0.120 0.000 0.446 202 K CB -0.776 31.796 32.500 0.120 0.000 0.688 202 K HN 0.670 nan 8.250 nan 0.000 0.803 203 D N 2.236 122.666 120.400 0.051 0.000 2.363 203 D HA 0.009 4.649 4.640 0.000 0.000 0.226 203 D C 0.222 176.486 176.300 -0.060 0.000 1.020 203 D CA 0.846 54.845 54.000 -0.001 0.000 0.892 203 D CB 0.114 40.908 40.800 -0.010 0.000 0.900 203 D HN 0.172 nan 8.370 nan 0.000 0.531 204 K N 0.447 120.818 120.400 -0.047 0.000 2.118 204 K HA 0.618 4.938 4.320 0.000 0.000 0.267 204 K C -0.414 176.020 176.600 -0.276 0.000 0.991 204 K CA -0.424 55.709 56.287 -0.256 0.000 0.916 204 K CB 2.034 34.431 32.500 -0.170 0.000 1.041 204 K HN -0.135 nan 8.250 nan 0.000 0.455 205 A N 2.622 125.036 122.820 -0.676 0.000 2.540 205 A HA 0.549 4.869 4.320 0.000 0.000 0.297 205 A C -1.837 175.497 177.584 -0.416 0.000 1.056 205 A CA -0.842 51.021 52.037 -0.289 0.000 0.700 205 A CB 0.971 19.902 19.000 -0.116 0.000 1.280 205 A HN 0.686 nan 8.150 nan 0.000 0.398 206 W N 0.863 122.185 121.300 0.037 0.000 2.992 206 W HA 0.644 5.304 4.660 -0.000 0.000 0.342 206 W C -1.303 175.214 176.519 -0.004 0.000 1.176 206 W CA -0.821 56.536 57.345 0.021 0.000 1.118 206 W CB 1.985 31.463 29.460 0.031 0.000 1.457 206 W HN 0.619 nan 8.180 nan 0.000 0.573 207 L N 2.540 123.895 121.223 0.220 0.000 2.325 207 L HA 0.579 4.919 4.340 0.000 0.000 0.281 207 L C -0.307 176.576 176.870 0.021 0.000 1.004 207 L CA -0.607 54.260 54.840 0.044 0.000 0.823 207 L CB 0.990 43.014 42.059 -0.058 0.000 1.236 207 L HN 0.227 nan 8.230 nan 0.000 0.415 208 V N 0.690 120.606 119.914 0.005 0.000 3.141 208 V HA 0.612 4.732 4.120 0.000 0.000 0.312 208 V C -0.476 175.624 176.094 0.011 0.000 1.157 208 V CA -0.962 61.352 62.300 0.023 0.000 1.041 208 V CB 1.614 33.554 31.823 0.195 0.000 1.071 208 V HN 0.734 nan 8.190 nan 0.000 0.441 209 H N 1.239 120.357 119.070 0.079 0.000 2.803 209 H HA 0.385 4.941 4.556 0.000 0.000 0.330 209 H C 1.266 176.736 175.328 0.237 0.000 1.057 209 H CA 0.891 57.012 56.048 0.122 0.000 1.458 209 H CB 0.723 30.549 29.762 0.107 0.000 1.470 209 H HN 0.771 nan 8.280 nan 0.000 0.560 210 R N 1.841 122.481 120.500 0.233 0.000 2.115 210 R HA -0.258 4.082 4.340 0.000 0.000 0.239 210 R C 1.713 178.196 176.300 0.306 0.000 1.133 210 R CA 1.714 57.950 56.100 0.227 0.000 0.935 210 R CB 0.035 30.415 30.300 0.133 0.000 0.853 210 R HN 0.684 nan 8.270 nan 0.000 0.433 211 Q N -0.255 119.698 119.800 0.255 0.000 2.014 211 Q HA -0.255 4.085 4.340 0.000 0.000 0.207 211 Q C 1.741 177.876 176.000 0.226 0.000 0.993 211 Q CA 2.193 58.115 55.803 0.198 0.000 0.850 211 Q CB -0.668 28.165 28.738 0.158 0.000 0.916 211 Q HN 0.530 nan 8.270 nan 0.000 0.417 212 W N 0.627 121.997 121.300 0.118 0.000 2.318 212 W HA -0.294 4.366 4.660 -0.000 0.000 0.313 212 W C 2.138 178.723 176.519 0.110 0.000 1.221 212 W CA 2.122 59.516 57.345 0.082 0.000 1.266 212 W CB -0.876 28.636 29.460 0.087 0.000 1.150 212 W HN 0.197 nan 8.180 nan 0.000 0.496 213 F N 0.727 120.772 119.950 0.158 0.000 2.095 213 F HA -0.222 4.305 4.527 0.000 0.000 0.298 213 F C 2.052 177.820 175.800 -0.055 0.000 1.104 213 F CA 2.311 60.298 58.000 -0.020 0.000 1.232 213 F CB -0.783 38.336 39.000 0.197 0.000 0.987 213 F HN -0.156 nan 8.300 nan 0.000 0.475 214 L N -0.131 121.115 121.223 0.039 0.000 2.275 214 L HA -0.153 4.187 4.340 0.000 0.000 0.215 214 L C 1.244 177.975 176.870 -0.232 0.000 1.119 214 L CA 0.934 55.682 54.840 -0.152 0.000 0.790 214 L CB -0.626 41.420 42.059 -0.022 0.000 0.919 214 L HN 0.115 nan 8.230 nan 0.000 0.443 215 D N -0.037 120.220 120.400 -0.239 0.000 2.339 215 D HA 0.135 4.775 4.640 0.000 0.000 0.217 215 D C 0.761 176.835 176.300 -0.376 0.000 1.050 215 D CA 0.129 53.978 54.000 -0.251 0.000 0.856 215 D CB 0.236 40.931 40.800 -0.175 0.000 0.922 215 D HN 0.231 nan 8.370 nan 0.000 0.518 216 L N 3.254 124.126 121.223 -0.586 0.000 2.559 216 L HA 0.045 4.385 4.340 0.000 0.000 0.274 216 L C -1.575 175.007 176.870 -0.479 0.000 1.205 216 L CA -0.803 53.597 54.840 -0.735 0.000 0.907 216 L CB -0.058 41.268 42.059 -1.221 0.000 1.153 216 L HN -0.216 nan 8.230 nan 0.000 0.490 217 P HA 0.210 nan 4.420 nan 0.000 0.226 217 P C -0.684 176.538 177.300 -0.131 0.000 1.783 217 P CA 0.245 63.249 63.100 -0.161 0.000 0.980 217 P CB 0.101 31.724 31.700 -0.128 0.000 1.967 218 L N 1.487 122.646 121.223 -0.107 0.000 2.283 218 L HA 0.609 4.950 4.340 0.000 0.000 0.259 218 L C -2.565 174.501 176.870 0.326 0.000 1.027 218 L CA -3.147 51.700 54.840 0.012 0.000 0.828 218 L CB 2.342 44.296 42.059 -0.175 0.000 1.380 218 L HN -0.158 nan 8.230 nan 0.000 0.425 219 P HA 0.128 nan 4.420 nan 0.000 0.279 219 P C -1.408 176.275 177.300 0.639 0.000 1.239 219 P CA -0.200 63.085 63.100 0.308 0.000 0.789 219 P CB 0.502 32.221 31.700 0.031 0.000 0.933 220 W N 2.893 124.411 121.300 0.362 0.000 3.060 220 W HA 0.736 5.396 4.660 -0.000 0.000 0.346 220 W C -2.417 174.177 176.519 0.125 0.000 1.194 220 W CA -1.066 56.448 57.345 0.282 0.000 1.105 220 W CB 0.616 29.949 29.460 -0.212 0.000 1.487 220 W HN 0.092 nan 8.180 nan 0.000 0.592 221 L N 1.248 122.599 121.223 0.213 0.000 2.422 221 L HA 0.401 4.742 4.340 0.000 0.000 0.264 221 L C -2.402 174.574 176.870 0.176 0.000 0.984 221 L CA -2.144 52.609 54.840 -0.146 0.000 0.819 221 L CB 2.841 44.587 42.059 -0.521 0.000 1.330 221 L HN -0.037 nan 8.230 nan 0.000 0.410 222 P HA 0.060 nan 4.420 nan 0.000 0.269 222 P C 0.645 177.998 177.300 0.088 0.000 1.215 222 P CA -0.094 63.131 63.100 0.207 0.000 0.780 222 P CB 0.809 32.589 31.700 0.133 0.000 0.898 223 G N 1.914 110.766 108.800 0.088 0.000 2.505 223 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 223 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 223 G C 1.490 176.411 174.900 0.034 0.000 1.145 223 G CA 1.019 46.157 45.100 0.062 0.000 0.761 223 G HN 0.575 nan 8.290 nan 0.000 0.571 224 A N 0.119 122.953 122.820 0.025 0.000 2.019 224 A HA 0.021 4.341 4.320 0.000 0.000 0.219 224 A C 1.344 178.918 177.584 -0.016 0.000 1.164 224 A CA 0.866 52.907 52.037 0.007 0.000 0.644 224 A CB -0.421 18.583 19.000 0.007 0.000 0.805 224 A HN 0.438 nan 8.150 nan 0.000 0.449 225 D N -0.800 119.577 120.400 -0.038 0.000 2.571 225 D HA -0.000 4.640 4.640 0.000 0.000 0.231 225 D C 0.529 176.787 176.300 -0.069 0.000 1.133 225 D CA 1.070 55.020 54.000 -0.083 0.000 0.862 225 D CB 0.789 41.493 40.800 -0.160 0.000 1.179 225 D HN 0.201 nan 8.370 nan 0.000 0.474 226 T N 3.313 117.825 114.554 -0.071 0.000 3.138 226 T HA -0.042 4.309 4.350 0.000 0.000 0.245 226 T C 1.819 176.485 174.700 -0.056 0.000 0.982 226 T CA 0.044 62.116 62.100 -0.046 0.000 1.134 226 T CB 0.138 68.989 68.868 -0.029 0.000 1.032 226 T HN 0.419 nan 8.240 nan 0.000 0.442 227 Q N 0.764 120.521 119.800 -0.073 0.000 2.096 227 Q HA -0.078 4.262 4.340 0.000 0.000 0.208 227 Q C 1.506 177.459 176.000 -0.079 0.000 0.993 227 Q CA 1.426 57.189 55.803 -0.067 0.000 0.862 227 Q CB -0.368 28.322 28.738 -0.079 0.000 0.915 227 Q HN 0.654 nan 8.270 nan 0.000 0.416 228 G N 0.336 109.029 108.800 -0.178 0.000 2.198 228 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 228 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 228 G C 0.520 175.321 174.900 -0.165 0.000 1.042 228 G CA 0.678 45.646 45.100 -0.219 0.000 0.791 228 G HN 0.511 nan 8.290 nan 0.000 0.502 229 S N -2.308 113.230 115.700 -0.269 0.000 2.661 229 S HA 0.164 4.634 4.470 0.000 0.000 0.275 229 S C 0.542 175.066 174.600 -0.127 0.000 1.075 229 S CA 0.448 58.624 58.200 -0.039 0.000 1.251 229 S CB 0.213 63.450 63.200 0.061 0.000 1.167 229 S HN 0.147 nan 8.310 nan 0.000 0.648 230 N N 2.179 120.679 118.700 -0.334 0.000 2.994 230 N HA 0.345 5.085 4.740 0.000 0.000 0.306 230 N C -1.320 173.986 175.510 -0.340 0.000 1.348 230 N CA -0.424 52.486 53.050 -0.233 0.000 1.109 230 N CB -0.450 37.923 38.487 -0.190 0.000 1.415 230 N HN 0.485 nan 8.380 nan 0.000 0.529 231 W N 0.760 121.960 121.300 -0.166 0.000 2.343 231 W HA 0.081 4.741 4.660 0.000 0.000 0.337 231 W C 0.720 176.982 176.519 -0.428 0.000 1.320 231 W CA -0.283 56.893 57.345 -0.281 0.000 1.290 231 W CB 0.095 29.389 29.460 -0.276 0.000 1.206 231 W HN 0.076 nan 8.180 nan 0.000 0.565 232 I N 3.220 123.524 120.570 -0.443 0.000 2.472 232 I HA 0.017 4.187 4.170 0.000 0.000 0.290 232 I C 0.611 176.485 176.117 -0.406 0.000 1.016 232 I CA -0.552 60.372 61.300 -0.626 0.000 1.348 232 I CB 0.875 38.076 38.000 -1.332 0.000 1.417 232 I HN 0.519 nan 8.210 nan 0.000 0.521 233 Q N 3.481 123.156 119.800 -0.209 0.000 2.463 233 Q HA -0.216 4.124 4.340 0.000 0.000 0.299 233 Q C 0.751 176.700 176.000 -0.086 0.000 1.353 233 Q CA 0.356 56.127 55.803 -0.054 0.000 0.828 233 Q CB -1.040 27.770 28.738 0.120 0.000 1.157 233 Q HN 0.638 nan 8.270 nan 0.000 0.436 234 K N 0.710 120.978 120.400 -0.220 0.000 2.152 234 K HA -0.182 4.139 4.320 0.000 0.000 0.206 234 K C 1.567 178.084 176.600 -0.137 0.000 1.048 234 K CA 1.431 57.459 56.287 -0.430 0.000 0.933 234 K CB 0.029 32.113 32.500 -0.693 0.000 0.721 234 K HN 0.422 nan 8.250 nan 0.000 0.447 235 E N 0.537 120.725 120.200 -0.020 0.000 2.273 235 E HA -0.197 4.153 4.350 0.000 0.000 0.198 235 E C 1.686 178.325 176.600 0.064 0.000 1.002 235 E CA 1.707 58.154 56.400 0.079 0.000 0.828 235 E CB -0.928 28.827 29.700 0.092 0.000 0.747 235 E HN 0.456 nan 8.360 nan 0.000 0.491 236 T N -1.106 113.472 114.554 0.039 0.000 3.035 236 T HA 0.019 4.369 4.350 0.000 0.000 0.268 236 T C 1.693 176.413 174.700 0.033 0.000 1.109 236 T CA 0.425 62.547 62.100 0.037 0.000 1.119 236 T CB -0.097 68.795 68.868 0.040 0.000 0.900 236 T HN 0.134 nan 8.240 nan 0.000 0.503 237 L N 1.005 122.266 121.223 0.062 0.000 3.066 237 L HA 0.498 4.838 4.340 0.000 0.000 0.265 237 L C -0.609 176.301 176.870 0.067 0.000 1.232 237 L CA -0.309 54.573 54.840 0.070 0.000 1.031 237 L CB 0.996 43.138 42.059 0.138 0.000 1.379 237 L HN 0.134 nan 8.230 nan 0.000 0.563 238 V N -1.147 118.796 119.914 0.048 0.000 3.007 238 V HA 0.533 4.653 4.120 0.000 0.000 0.311 238 V C -0.517 175.557 176.094 -0.033 0.000 1.120 238 V CA -0.316 61.977 62.300 -0.011 0.000 0.980 238 V CB 2.715 34.550 31.823 0.020 0.000 1.033 238 V HN 0.026 nan 8.190 nan 0.000 0.429 239 T N 3.501 117.969 114.554 -0.144 0.000 2.937 239 T HA 0.589 4.939 4.350 0.000 0.000 0.297 239 T C -1.197 173.386 174.700 -0.194 0.000 0.991 239 T CA -0.138 61.917 62.100 -0.076 0.000 0.990 239 T CB 0.734 69.576 68.868 -0.044 0.000 0.991 239 T HN 0.276 nan 8.240 nan 0.000 0.440 240 F N 2.765 122.716 119.950 0.001 0.000 2.420 240 F HA 0.559 5.086 4.527 0.000 0.000 0.342 240 F C 0.800 176.592 175.800 -0.013 0.000 1.113 240 F CA -0.715 57.283 58.000 -0.002 0.000 1.059 240 F CB 1.368 40.370 39.000 0.002 0.000 1.128 240 F HN 0.121 nan 8.300 nan 0.000 0.475 241 K N 2.146 122.624 120.400 0.130 0.000 2.397 241 K HA 0.342 4.662 4.320 0.000 0.000 0.253 241 K C -1.062 175.558 176.600 0.035 0.000 0.932 241 K CA -0.942 55.376 56.287 0.052 0.000 0.795 241 K CB 1.919 34.413 32.500 -0.010 0.000 1.159 241 K HN 0.412 nan 8.250 nan 0.000 0.424 242 N N 3.329 122.034 118.700 0.008 0.000 2.711 242 N HA 0.148 4.889 4.740 0.000 0.000 0.263 242 N C -1.738 173.742 175.510 -0.051 0.000 1.667 242 N CA -1.380 51.665 53.050 -0.009 0.000 0.785 242 N CB 0.802 39.305 38.487 0.027 0.000 1.231 242 N HN 0.365 nan 8.380 nan 0.000 0.503 243 P HA -0.051 nan 4.420 nan 0.000 0.217 243 P C -0.021 177.192 177.300 -0.145 0.000 1.151 243 P CA 1.356 64.310 63.100 -0.243 0.000 0.828 243 P CB 0.281 31.677 31.700 -0.507 0.000 0.788 244 H N -1.367 117.717 119.070 0.024 0.000 2.674 244 H HA 0.580 5.136 4.556 0.000 0.000 0.274 244 H C 0.751 176.093 175.328 0.024 0.000 1.121 244 H CA 0.005 56.065 56.048 0.021 0.000 1.132 244 H CB 0.422 30.195 29.762 0.019 0.000 1.606 244 H HN 0.062 nan 8.280 nan 0.000 0.558 245 A N 1.133 124.015 122.820 0.103 0.000 2.826 245 A HA -0.325 3.995 4.320 0.000 0.000 0.274 245 A C 1.382 179.016 177.584 0.082 0.000 1.443 245 A CA 1.539 53.622 52.037 0.077 0.000 0.833 245 A CB -1.885 17.158 19.000 0.071 0.000 1.023 245 A HN 0.573 nan 8.150 nan 0.000 0.600 246 K N -0.663 119.794 120.400 0.094 0.000 2.262 246 K HA 0.123 4.443 4.320 0.000 0.000 0.200 246 K C 0.760 177.398 176.600 0.064 0.000 1.058 246 K CA 1.317 57.655 56.287 0.085 0.000 0.974 246 K CB 0.261 32.825 32.500 0.108 0.000 0.910 246 K HN 0.886 nan 8.250 nan 0.000 0.484 247 K N 0.277 120.710 120.400 0.055 0.000 2.578 247 K HA 0.242 4.562 4.320 0.000 0.000 0.287 247 K C -1.677 174.947 176.600 0.040 0.000 1.010 247 K CA -0.959 55.355 56.287 0.045 0.000 0.889 247 K CB 1.686 34.212 32.500 0.044 0.000 1.514 247 K HN -0.162 nan 8.250 nan 0.000 0.424 248 Q N 1.107 120.937 119.800 0.050 0.000 2.337 248 Q HA 0.343 4.683 4.340 0.000 0.000 0.266 248 Q C -1.628 174.420 176.000 0.080 0.000 1.023 248 Q CA -0.457 55.391 55.803 0.074 0.000 0.829 248 Q CB 1.977 30.775 28.738 0.100 0.000 1.306 248 Q HN 0.637 nan 8.270 nan 0.000 0.449 249 D N 1.096 121.536 120.400 0.066 0.000 2.419 249 D HA 0.621 5.261 4.640 0.000 0.000 0.234 249 D C -1.520 174.739 176.300 -0.068 0.000 1.014 249 D CA -0.384 53.623 54.000 0.011 0.000 0.919 249 D CB 2.210 42.999 40.800 -0.018 0.000 1.366 249 D HN 0.284 nan 8.370 nan 0.000 0.490 250 V N 1.331 121.140 119.914 -0.176 0.000 2.638 250 V HA 0.643 4.763 4.120 0.000 0.000 0.306 250 V C -0.966 174.970 176.094 -0.263 0.000 1.052 250 V CA -0.794 61.256 62.300 -0.416 0.000 0.885 250 V CB 1.814 33.271 31.823 -0.609 0.000 0.999 250 V HN 0.342 nan 8.190 nan 0.000 0.424 251 V N 5.325 125.087 119.914 -0.254 0.000 2.841 251 V HA 0.631 4.751 4.120 0.000 0.000 0.310 251 V C -0.250 175.755 176.094 -0.148 0.000 1.090 251 V CA -0.484 61.719 62.300 -0.162 0.000 0.930 251 V CB 2.617 34.372 31.823 -0.113 0.000 1.014 251 V HN 0.764 nan 8.190 nan 0.000 0.425 252 V N 6.042 125.882 119.914 -0.125 0.000 3.139 252 V HA 0.134 4.254 4.120 0.000 0.000 0.307 252 V C 1.170 177.212 176.094 -0.086 0.000 1.095 252 V CA 0.230 62.465 62.300 -0.109 0.000 1.160 252 V CB 0.588 32.328 31.823 -0.138 0.000 1.003 252 V HN 0.886 nan 8.190 nan 0.000 0.489 253 L N 1.890 123.073 121.223 -0.067 0.000 2.592 253 L HA 0.486 4.826 4.340 0.000 0.000 0.227 253 L C 0.976 177.807 176.870 -0.065 0.000 1.127 253 L CA 1.046 55.852 54.840 -0.057 0.000 0.884 253 L CB -0.394 41.643 42.059 -0.036 0.000 1.065 253 L HN 1.216 nan 8.230 nan 0.000 0.457 254 G N -0.241 108.510 108.800 -0.082 0.000 2.862 254 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 254 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 254 G C -0.178 174.671 174.900 -0.085 0.000 1.134 254 G CA -0.167 44.884 45.100 -0.081 0.000 0.791 254 G HN 0.230 nan 8.290 nan 0.000 0.592 255 S N 0.784 116.430 115.700 -0.089 0.000 2.599 255 S HA 0.106 4.576 4.470 0.000 0.000 0.303 255 S C 1.327 175.870 174.600 -0.095 0.000 1.267 255 S CA 1.181 59.325 58.200 -0.093 0.000 1.055 255 S CB 0.450 63.599 63.200 -0.085 0.000 0.790 255 S HN 0.620 nan 8.310 nan 0.000 0.500 256 Q N 2.865 122.602 119.800 -0.105 0.000 2.219 256 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 256 Q C 1.554 177.464 176.000 -0.150 0.000 0.854 256 Q CA -0.062 55.672 55.803 -0.115 0.000 0.960 256 Q CB 0.104 28.773 28.738 -0.116 0.000 1.116 256 Q HN 0.933 nan 8.270 nan 0.000 0.500 257 E N 1.168 121.268 120.200 -0.168 0.000 2.035 257 E HA -0.227 4.123 4.350 0.000 0.000 0.204 257 E C 1.769 178.078 176.600 -0.485 0.000 1.025 257 E CA 1.776 58.009 56.400 -0.278 0.000 0.835 257 E CB -0.120 29.451 29.700 -0.216 0.000 0.764 257 E HN 0.407 nan 8.360 nan 0.000 0.457 258 G N 0.384 108.986 108.800 -0.330 0.000 2.421 258 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 258 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 258 G C 1.684 176.513 174.900 -0.117 0.000 1.171 258 G CA 1.250 46.213 45.100 -0.229 0.000 0.775 258 G HN 0.465 nan 8.290 nan 0.000 0.543 259 A N 0.425 123.184 122.820 -0.102 0.000 1.917 259 A HA -0.098 4.222 4.320 0.000 0.000 0.219 259 A C 2.447 180.000 177.584 -0.052 0.000 1.182 259 A CA 2.211 54.212 52.037 -0.061 0.000 0.633 259 A CB -0.365 18.593 19.000 -0.070 0.000 0.819 259 A HN 0.310 nan 8.150 nan 0.000 0.448 260 M N -0.800 118.741 119.600 -0.098 0.000 2.067 260 M HA -0.129 4.351 4.480 0.000 0.000 0.260 260 M C 1.972 178.262 176.300 -0.016 0.000 1.069 260 M CA 1.773 57.031 55.300 -0.070 0.000 1.117 260 M CB -1.863 30.678 32.600 -0.098 0.000 1.334 260 M HN 0.647 nan 8.290 nan 0.000 0.407 261 H N -1.003 118.019 119.070 -0.079 0.000 2.321 261 H HA -0.150 4.406 4.556 0.000 0.000 0.295 261 H C 1.956 177.258 175.328 -0.042 0.000 1.102 261 H CA 1.673 57.690 56.048 -0.052 0.000 1.266 261 H CB -0.196 29.610 29.762 0.074 0.000 1.363 261 H HN 0.379 nan 8.280 nan 0.000 0.492 262 T N 0.321 114.943 114.554 0.114 0.000 2.788 262 T HA -0.130 4.220 4.350 0.000 0.000 0.268 262 T C 2.202 176.918 174.700 0.028 0.000 1.044 262 T CA 0.993 63.130 62.100 0.062 0.000 1.139 262 T CB -0.267 68.626 68.868 0.042 0.000 0.867 262 T HN 0.466 nan 8.240 nan 0.000 0.454 263 A N 0.698 123.537 122.820 0.032 0.000 2.067 263 A HA 0.239 4.559 4.320 0.000 0.000 0.217 263 A C 1.932 179.497 177.584 -0.033 0.000 1.156 263 A CA 0.640 52.719 52.037 0.071 0.000 0.683 263 A CB -0.459 18.665 19.000 0.206 0.000 0.808 263 A HN 0.493 nan 8.150 nan 0.000 0.455 264 L N -0.580 120.558 121.223 -0.142 0.000 2.611 264 L HA 0.020 4.360 4.340 0.000 0.000 0.229 264 L C 2.055 178.811 176.870 -0.190 0.000 1.137 264 L CA 0.198 54.810 54.840 -0.380 0.000 0.901 264 L CB -0.382 41.115 42.059 -0.935 0.000 1.098 264 L HN 0.243 nan 8.230 nan 0.000 0.456 265 T N 0.330 114.844 114.554 -0.066 0.000 2.635 265 T HA -0.189 4.161 4.350 0.000 0.000 0.267 265 T C 1.740 176.442 174.700 0.003 0.000 1.040 265 T CA 1.888 63.995 62.100 0.012 0.000 1.156 265 T CB -0.221 68.654 68.868 0.011 0.000 0.863 265 T HN 0.581 nan 8.240 nan 0.000 0.430 266 G N 0.575 109.339 108.800 -0.060 0.000 2.920 266 G HA2 0.426 4.386 3.960 0.000 0.000 0.208 266 G HA3 0.426 4.386 3.960 0.000 0.000 0.208 266 G C 0.374 175.235 174.900 -0.064 0.000 1.159 266 G CA 0.337 45.400 45.100 -0.062 0.000 0.784 266 G HN 0.685 nan 8.290 nan 0.000 0.535 267 A N -0.052 122.730 122.820 -0.064 0.000 2.322 267 A HA 0.601 4.921 4.320 0.000 0.000 0.269 267 A C 0.575 178.251 177.584 0.155 0.000 1.094 267 A CA -0.238 51.790 52.037 -0.015 0.000 0.807 267 A CB 0.347 19.270 19.000 -0.129 0.000 1.047 267 A HN 0.095 nan 8.150 nan 0.000 0.487 268 T N 2.695 117.317 114.554 0.113 0.000 2.829 268 T HA 0.165 4.515 4.350 0.000 0.000 0.293 268 T C 0.068 174.868 174.700 0.167 0.000 0.970 268 T CA 0.589 62.751 62.100 0.103 0.000 1.168 268 T CB -0.279 68.632 68.868 0.071 0.000 0.911 268 T HN 0.616 nan 8.240 nan 0.000 0.535 269 E N 2.748 122.981 120.200 0.056 0.000 2.283 269 E HA 0.204 4.554 4.350 0.000 0.000 0.278 269 E C 0.469 177.003 176.600 -0.109 0.000 1.027 269 E CA -0.755 55.539 56.400 -0.176 0.000 0.843 269 E CB 0.914 30.486 29.700 -0.213 0.000 1.062 269 E HN 0.379 nan 8.360 nan 0.000 0.401 270 I N 0.911 121.344 120.570 -0.229 0.000 3.039 270 I HA -0.015 4.155 4.170 0.000 0.000 0.270 270 I C 0.569 176.571 176.117 -0.190 0.000 1.150 270 I CA 0.972 62.190 61.300 -0.136 0.000 1.448 270 I CB -0.481 37.447 38.000 -0.120 0.000 1.197 270 I HN 0.596 nan 8.210 nan 0.000 0.450 271 Q N -1.113 118.515 119.800 -0.288 0.000 2.545 271 Q HA 0.366 4.706 4.340 0.000 0.000 0.273 271 Q C -0.695 175.119 176.000 -0.310 0.000 0.975 271 Q CA -0.476 55.181 55.803 -0.244 0.000 0.876 271 Q CB 1.926 30.553 28.738 -0.184 0.000 1.472 271 Q HN -0.156 nan 8.270 nan 0.000 0.389 272 M N 0.416 119.879 119.600 -0.228 0.000 2.571 272 M HA 0.275 4.755 4.480 0.000 0.000 0.259 272 M C -0.187 176.037 176.300 -0.128 0.000 1.205 272 M CA 0.462 55.635 55.300 -0.212 0.000 1.138 272 M CB 0.748 33.251 32.600 -0.163 0.000 1.329 272 M HN 0.676 nan 8.290 nan 0.000 0.503 273 S N 0.181 115.821 115.700 -0.100 0.000 2.621 273 S HA 0.320 4.790 4.470 0.000 0.000 0.302 273 S C 1.178 175.743 174.600 -0.059 0.000 1.093 273 S CA -0.188 57.974 58.200 -0.062 0.000 1.017 273 S CB 2.056 65.229 63.200 -0.045 0.000 1.077 273 S HN 0.421 nan 8.310 nan 0.000 0.517 274 S N 1.616 117.294 115.700 -0.036 0.000 2.368 274 S HA -0.125 4.345 4.470 0.000 0.000 0.226 274 S C 1.231 175.810 174.600 -0.035 0.000 1.044 274 S CA 1.314 59.497 58.200 -0.029 0.000 1.062 274 S CB -0.782 62.410 63.200 -0.013 0.000 0.931 274 S HN 1.006 nan 8.310 nan 0.000 0.440 275 G N 0.882 109.663 108.800 -0.031 0.000 4.757 275 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 275 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 275 G C -0.438 174.441 174.900 -0.035 0.000 1.318 275 G CA -0.771 44.311 45.100 -0.030 0.000 1.020 275 G HN 0.557 nan 8.290 nan 0.000 0.589 276 N N 0.990 119.656 118.700 -0.057 0.000 2.813 276 N HA 0.252 4.992 4.740 0.000 0.000 0.282 276 N C -0.274 175.174 175.510 -0.103 0.000 1.748 276 N CA -0.476 52.538 53.050 -0.059 0.000 0.860 276 N CB 1.345 39.803 38.487 -0.049 0.000 1.204 276 N HN 0.139 nan 8.380 nan 0.000 0.490 277 L N 1.748 122.877 121.223 -0.156 0.000 2.584 277 L HA 0.009 4.349 4.340 0.000 0.000 0.272 277 L C 1.355 178.091 176.870 -0.223 0.000 1.195 277 L CA 0.177 54.843 54.840 -0.290 0.000 0.920 277 L CB 0.605 42.302 42.059 -0.603 0.000 1.173 277 L HN 0.433 nan 8.230 nan 0.000 0.489 278 L N 3.866 125.007 121.223 -0.135 0.000 2.116 278 L HA 0.151 4.491 4.340 0.000 0.000 0.200 278 L C 0.422 177.370 176.870 0.131 0.000 1.084 278 L CA 0.834 55.670 54.840 -0.006 0.000 0.766 278 L CB -0.002 42.048 42.059 -0.015 0.000 0.930 278 L HN 0.402 nan 8.230 nan 0.000 0.453 279 F N -1.129 118.779 119.950 -0.070 0.000 2.611 279 F HA 0.426 4.953 4.527 0.000 0.000 0.324 279 F C 0.274 176.095 175.800 0.036 0.000 1.061 279 F CA -0.492 57.523 58.000 0.024 0.000 0.954 279 F CB 2.055 41.063 39.000 0.015 0.000 1.301 279 F HN -0.250 nan 8.300 nan 0.000 0.482 280 T N 1.127 115.143 114.554 -0.896 0.000 3.524 280 T HA 0.435 4.785 4.350 0.000 0.000 0.300 280 T C -0.195 174.170 174.700 -0.559 0.000 0.872 280 T CA 0.204 62.035 62.100 -0.449 0.000 0.888 280 T CB -0.376 68.542 68.868 0.083 0.000 1.216 280 T HN 1.317 nan 8.240 nan 0.000 0.724 281 G N 1.170 109.171 108.800 -1.331 0.000 2.661 281 G HA2 -0.064 3.897 3.960 0.000 0.000 0.685 281 G HA3 -0.064 3.897 3.960 0.000 0.000 0.685 281 G C -1.214 173.644 174.900 -0.070 0.000 1.298 281 G CA -1.033 43.727 45.100 -0.567 0.000 0.855 281 G HN 0.570 nan 8.290 nan 0.000 0.560 282 H N -0.241 118.822 119.070 -0.011 0.000 2.597 282 H HA 0.482 5.038 4.556 0.000 0.000 0.303 282 H C 0.258 175.538 175.328 -0.080 0.000 1.057 282 H CA -0.866 55.176 56.048 -0.011 0.000 1.261 282 H CB 1.593 31.384 29.762 0.049 0.000 1.397 282 H HN 0.417 nan 8.280 nan 0.000 0.461 283 L N 4.723 125.918 121.223 -0.046 0.000 2.278 283 L HA 0.224 4.564 4.340 0.000 0.000 0.287 283 L C -0.424 176.337 176.870 -0.181 0.000 1.072 283 L CA -0.300 54.399 54.840 -0.235 0.000 0.819 283 L CB 0.219 42.009 42.059 -0.449 0.000 1.176 283 L HN 0.581 nan 8.230 nan 0.000 0.435 284 K N 4.584 124.892 120.400 -0.153 0.000 2.234 284 K HA 0.424 4.744 4.320 0.000 0.000 0.277 284 K C -1.089 175.425 176.600 -0.143 0.000 1.038 284 K CA -0.514 55.700 56.287 -0.122 0.000 0.888 284 K CB 1.483 33.944 32.500 -0.064 0.000 1.091 284 K HN 0.546 nan 8.250 nan 0.000 0.467 285 c N 2.029 120.533 118.600 -0.161 0.000 2.563 285 c HA 0.442 5.012 4.570 0.000 0.000 0.314 285 c C -0.201 173.814 174.090 -0.125 0.000 1.199 285 c CA -1.004 55.231 56.329 -0.156 0.000 1.564 285 c CB 1.345 43.726 42.510 -0.215 0.000 2.173 285 c HN 0.857 nan 8.230 nan 0.000 0.485 286 R N 2.448 122.915 120.500 -0.056 0.000 2.229 286 R HA 0.655 4.995 4.340 0.000 0.000 0.332 286 R C -1.346 174.958 176.300 0.007 0.000 0.989 286 R CA -0.346 55.769 56.100 0.025 0.000 0.842 286 R CB 0.379 30.749 30.300 0.116 0.000 1.119 286 R HN 0.762 nan 8.270 nan 0.000 0.456 287 L N 5.600 126.815 121.223 -0.014 0.000 2.264 287 L HA 0.480 4.821 4.340 0.000 0.000 0.289 287 L C 0.317 177.235 176.870 0.081 0.000 1.044 287 L CA -0.574 54.260 54.840 -0.010 0.000 0.807 287 L CB 1.273 43.278 42.059 -0.090 0.000 1.192 287 L HN 0.501 nan 8.230 nan 0.000 0.425 288 R N 4.429 124.979 120.500 0.084 0.000 2.346 288 R HA 0.457 4.797 4.340 0.000 0.000 0.311 288 R C -0.023 176.327 176.300 0.083 0.000 0.983 288 R CA -0.332 55.830 56.100 0.103 0.000 0.880 288 R CB 1.822 32.166 30.300 0.073 0.000 1.100 288 R HN 0.710 nan 8.270 nan 0.000 0.453 289 M N 1.510 121.161 119.600 0.085 0.000 2.347 289 M HA 0.029 4.509 4.480 0.000 0.000 0.324 289 M C 0.593 176.927 176.300 0.057 0.000 1.028 289 M CA 0.004 55.344 55.300 0.066 0.000 0.988 289 M CB 0.660 33.294 32.600 0.056 0.000 1.528 289 M HN 0.560 nan 8.290 nan 0.000 0.550 290 D N 1.826 122.260 120.400 0.057 0.000 2.265 290 D HA -0.184 4.457 4.640 0.000 0.000 0.208 290 D C 0.762 177.083 176.300 0.036 0.000 0.977 290 D CA 1.036 55.062 54.000 0.044 0.000 0.871 290 D CB -0.250 40.574 40.800 0.039 0.000 0.925 290 D HN 0.456 nan 8.370 nan 0.000 0.485 291 K N 0.062 120.485 120.400 0.038 0.000 2.397 291 K HA 0.285 4.605 4.320 0.000 0.000 0.202 291 K C 0.442 177.068 176.600 0.043 0.000 1.022 291 K CA -0.245 56.062 56.287 0.034 0.000 1.141 291 K CB 1.155 33.674 32.500 0.031 0.000 0.857 291 K HN 0.152 nan 8.250 nan 0.000 0.514 292 L N 2.921 124.174 121.223 0.050 0.000 2.322 292 L HA 0.259 4.599 4.340 0.000 0.000 0.281 292 L C -0.849 176.057 176.870 0.061 0.000 1.014 292 L CA -0.513 54.366 54.840 0.065 0.000 0.815 292 L CB 1.586 43.683 42.059 0.063 0.000 1.247 292 L HN 0.217 nan 8.230 nan 0.000 0.421 293 Q N 4.419 124.267 119.800 0.080 0.000 2.379 293 Q HA 0.466 4.807 4.340 0.000 0.000 0.278 293 Q C -1.359 174.703 176.000 0.104 0.000 1.068 293 Q CA -0.966 54.874 55.803 0.062 0.000 0.816 293 Q CB 2.500 31.252 28.738 0.024 0.000 1.387 293 Q HN 0.531 nan 8.270 nan 0.000 0.413 294 L N 1.480 122.750 121.223 0.077 0.000 2.503 294 L HA 0.088 4.428 4.340 0.000 0.000 0.287 294 L C 0.361 177.248 176.870 0.028 0.000 1.252 294 L CA 0.414 55.314 54.840 0.099 0.000 0.835 294 L CB 0.142 42.224 42.059 0.037 0.000 1.099 294 L HN 0.676 nan 8.230 nan 0.000 0.516 295 K N 0.975 121.386 120.400 0.019 0.000 2.339 295 K HA 0.430 4.751 4.320 0.000 0.000 0.264 295 K C 0.294 176.775 176.600 -0.198 0.000 0.986 295 K CA 0.265 56.456 56.287 -0.160 0.000 0.866 295 K CB 0.994 33.283 32.500 -0.352 0.000 1.103 295 K HN 0.753 nan 8.250 nan 0.000 0.441 296 G N 4.280 112.845 108.800 -0.392 0.000 2.134 296 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 296 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 296 G C 0.457 174.949 174.900 -0.680 0.000 0.993 296 G CA -0.123 44.435 45.100 -0.904 0.000 0.669 296 G HN 0.566 nan 8.290 nan 0.000 0.519 297 M N 1.592 120.991 119.600 -0.335 0.000 2.776 297 M HA 0.093 4.573 4.480 0.000 0.000 0.233 297 M C 2.111 178.315 176.300 -0.160 0.000 1.078 297 M CA 1.471 56.665 55.300 -0.177 0.000 1.058 297 M CB -0.906 31.634 32.600 -0.098 0.000 1.611 297 M HN 0.727 nan 8.290 nan 0.000 0.541 298 S N -1.982 113.551 115.700 -0.278 0.000 2.523 298 S HA 0.133 4.603 4.470 0.000 0.000 0.217 298 S C 0.424 175.053 174.600 0.048 0.000 0.996 298 S CA -0.508 57.619 58.200 -0.121 0.000 0.921 298 S CB 0.022 63.144 63.200 -0.129 0.000 0.829 298 S HN 0.243 nan 8.310 nan 0.000 0.495 299 Y N 3.608 123.907 120.300 -0.001 0.000 2.295 299 Y HA 0.639 5.189 4.550 0.000 0.000 0.331 299 Y C 1.058 176.962 175.900 0.006 0.000 1.311 299 Y CA -1.956 56.144 58.100 0.000 0.000 1.430 299 Y CB 0.229 38.686 38.460 -0.005 0.000 1.339 299 Y HN 0.291 nan 8.280 nan 0.000 0.552 300 S N 1.237 117.050 115.700 0.189 0.000 2.532 300 S HA 0.573 5.044 4.470 0.000 0.000 0.301 300 S C -0.474 174.177 174.600 0.085 0.000 1.083 300 S CA -1.159 57.104 58.200 0.105 0.000 1.025 300 S CB 1.052 64.297 63.200 0.074 0.000 1.056 300 S HN 0.412 nan 8.310 nan 0.000 0.494 301 M N 1.865 121.509 119.600 0.074 0.000 2.248 301 M HA 0.104 4.584 4.480 0.000 0.000 0.343 301 M C 0.326 176.665 176.300 0.066 0.000 1.243 301 M CA -0.258 55.084 55.300 0.071 0.000 1.025 301 M CB -1.111 31.532 32.600 0.072 0.000 1.759 301 M HN 0.779 nan 8.290 nan 0.000 0.452 302 c N 3.109 121.740 118.600 0.052 0.000 2.745 302 c HA 0.245 4.816 4.570 0.000 0.000 0.387 302 c C 2.029 176.216 174.090 0.162 0.000 1.312 302 c CA 0.082 56.434 56.329 0.039 0.000 2.204 302 c CB 0.172 42.562 42.510 -0.200 0.000 2.686 302 c HN 0.990 nan 8.230 nan 0.000 0.705 303 T N -1.716 112.972 114.554 0.223 0.000 2.958 303 T HA 0.251 4.601 4.350 0.000 0.000 0.256 303 T C 0.904 175.723 174.700 0.198 0.000 0.983 303 T CA 0.505 62.714 62.100 0.182 0.000 0.924 303 T CB -0.185 68.751 68.868 0.113 0.000 1.136 303 T HN 0.857 nan 8.240 nan 0.000 0.506 304 G N 2.191 111.155 108.800 0.273 0.000 2.525 304 G HA2 0.496 4.456 3.960 0.000 0.000 0.276 304 G HA3 0.496 4.456 3.960 0.000 0.000 0.276 304 G C -0.474 174.485 174.900 0.099 0.000 1.388 304 G CA -0.867 44.249 45.100 0.027 0.000 1.050 304 G HN 0.721 nan 8.290 nan 0.000 0.520 305 K N -1.589 118.736 120.400 -0.125 0.000 2.238 305 K HA 0.679 4.999 4.320 0.000 0.000 0.239 305 K C -1.571 174.967 176.600 -0.102 0.000 0.987 305 K CA -0.771 55.536 56.287 0.033 0.000 0.857 305 K CB 1.950 34.468 32.500 0.029 0.000 1.154 305 K HN 0.248 nan 8.250 nan 0.000 0.439 306 F N 0.336 120.366 119.950 0.133 0.000 2.556 306 F HA 0.474 5.001 4.527 0.000 0.000 0.327 306 F C 0.085 175.928 175.800 0.072 0.000 1.059 306 F CA -0.792 57.292 58.000 0.140 0.000 0.953 306 F CB 2.115 41.211 39.000 0.160 0.000 1.227 306 F HN 0.459 nan 8.300 nan 0.000 0.478 307 K N 1.120 121.667 120.400 0.246 0.000 2.324 307 K HA 0.651 4.971 4.320 0.000 0.000 0.253 307 K C -1.648 175.038 176.600 0.143 0.000 0.932 307 K CA -0.660 55.712 56.287 0.142 0.000 0.799 307 K CB 1.866 34.411 32.500 0.075 0.000 1.154 307 K HN 0.476 nan 8.250 nan 0.000 0.425 308 V N 4.952 124.926 119.914 0.101 0.000 2.439 308 V HA 0.020 4.140 4.120 0.000 0.000 0.271 308 V C 0.980 177.109 176.094 0.059 0.000 1.040 308 V CA -0.139 62.208 62.300 0.078 0.000 1.002 308 V CB 1.130 32.986 31.823 0.055 0.000 1.000 308 V HN 0.722 nan 8.190 nan 0.000 0.477 309 V N 4.149 124.096 119.914 0.055 0.000 2.949 309 V HA 0.162 4.282 4.120 0.000 0.000 0.245 309 V C 0.858 176.965 176.094 0.022 0.000 1.086 309 V CA 0.900 63.222 62.300 0.036 0.000 1.097 309 V CB 0.027 31.870 31.823 0.033 0.000 0.762 309 V HN 0.816 nan 8.190 nan 0.000 0.470 310 K N 1.320 121.731 120.400 0.018 0.000 2.668 310 K HA 0.249 4.569 4.320 0.000 0.000 0.246 310 K C -0.187 176.416 176.600 0.006 0.000 0.976 310 K CA -0.394 55.897 56.287 0.007 0.000 0.902 310 K CB 1.343 33.839 32.500 -0.008 0.000 1.172 310 K HN 0.314 nan 8.250 nan 0.000 0.452 311 E N 4.171 124.380 120.200 0.015 0.000 2.604 311 E HA -0.112 4.238 4.350 0.000 0.000 0.267 311 E C -0.335 176.264 176.600 -0.002 0.000 0.970 311 E CA 0.013 56.425 56.400 0.019 0.000 0.956 311 E CB 0.483 30.204 29.700 0.036 0.000 0.939 311 E HN 0.496 nan 8.360 nan 0.000 0.465 312 I N 2.832 123.391 120.570 -0.018 0.000 2.906 312 I HA -0.084 4.086 4.170 0.000 0.000 0.301 312 I C 0.381 176.437 176.117 -0.101 0.000 1.221 312 I CA 0.682 61.914 61.300 -0.114 0.000 1.435 312 I CB 0.072 37.965 38.000 -0.177 0.000 1.345 312 I HN 0.496 nan 8.210 nan 0.000 0.558 313 A N 6.581 129.308 122.820 -0.155 0.000 2.414 313 A HA 0.545 4.865 4.320 0.000 0.000 0.306 313 A C -0.597 176.909 177.584 -0.129 0.000 1.054 313 A CA -0.653 51.345 52.037 -0.065 0.000 0.724 313 A CB 1.470 20.461 19.000 -0.015 0.000 1.267 313 A HN 0.727 nan 8.150 nan 0.000 0.418 314 E N 1.075 121.281 120.200 0.011 0.000 2.216 314 E HA 0.503 4.853 4.350 0.000 0.000 0.279 314 E C 0.342 176.972 176.600 0.049 0.000 0.997 314 E CA -0.323 56.098 56.400 0.036 0.000 0.817 314 E CB 1.021 30.903 29.700 0.302 0.000 1.096 314 E HN 0.784 nan 8.360 nan 0.000 0.393 315 T N 0.951 115.526 114.554 0.035 0.000 2.810 315 T HA 0.113 4.464 4.350 0.000 0.000 0.277 315 T C 0.946 175.665 174.700 0.031 0.000 0.973 315 T CA -0.401 61.732 62.100 0.055 0.000 0.949 315 T CB 1.049 69.985 68.868 0.113 0.000 1.075 315 T HN 0.586 nan 8.240 nan 0.000 0.537 316 Q N -0.567 119.214 119.800 -0.031 0.000 2.515 316 Q HA -0.008 4.333 4.340 0.000 0.000 0.214 316 Q C 0.269 176.045 176.000 -0.372 0.000 0.971 316 Q CA 0.799 56.488 55.803 -0.190 0.000 0.952 316 Q CB -0.236 28.340 28.738 -0.271 0.000 0.999 316 Q HN 0.767 nan 8.270 nan 0.000 0.524 317 H N -2.313 116.800 119.070 0.071 0.000 2.767 317 H HA 0.248 4.804 4.556 0.000 0.000 0.260 317 H C 0.940 176.236 175.328 -0.054 0.000 1.172 317 H CA 0.277 56.350 56.048 0.042 0.000 1.048 317 H CB 1.253 31.088 29.762 0.122 0.000 1.697 317 H HN 0.287 nan 8.280 nan 0.000 0.606 318 G N 1.037 109.855 108.800 0.030 0.000 2.234 318 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 318 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 318 G C 0.898 175.748 174.900 -0.083 0.000 0.987 318 G CA 0.550 45.625 45.100 -0.042 0.000 0.625 318 G HN 0.599 nan 8.290 nan 0.000 0.532 319 T N 0.017 114.529 114.554 -0.070 0.000 2.849 319 T HA 0.670 5.020 4.350 0.000 0.000 0.284 319 T C 0.652 175.283 174.700 -0.116 0.000 1.004 319 T CA -0.027 62.009 62.100 -0.106 0.000 1.021 319 T CB 1.774 70.610 68.868 -0.054 0.000 1.013 319 T HN 1.350 nan 8.240 nan 0.000 0.527 320 I N -0.913 119.536 120.570 -0.202 0.000 2.740 320 I HA 0.795 4.966 4.170 0.000 0.000 0.303 320 I C -1.394 174.604 176.117 -0.198 0.000 1.044 320 I CA -1.487 59.629 61.300 -0.306 0.000 1.064 320 I CB 1.813 39.412 38.000 -0.668 0.000 1.249 320 I HN 0.514 nan 8.210 nan 0.000 0.433 321 V N 5.473 125.280 119.914 -0.178 0.000 2.656 321 V HA 0.618 4.738 4.120 0.000 0.000 0.307 321 V C -0.260 175.763 176.094 -0.118 0.000 1.051 321 V CA -0.576 61.652 62.300 -0.120 0.000 0.893 321 V CB 2.336 34.109 31.823 -0.084 0.000 0.999 321 V HN 0.802 nan 8.190 nan 0.000 0.426 322 I N 2.974 123.494 120.570 -0.083 0.000 2.969 322 I HA 0.691 4.861 4.170 0.000 0.000 0.307 322 I C -0.849 175.249 176.117 -0.031 0.000 1.149 322 I CA -0.910 60.362 61.300 -0.047 0.000 1.008 322 I CB 2.435 40.433 38.000 -0.004 0.000 1.232 322 I HN 0.718 nan 8.210 nan 0.000 0.435 323 R N 6.177 126.670 120.500 -0.010 0.000 2.483 323 R HA 0.643 4.983 4.340 0.000 0.000 0.303 323 R C -1.741 174.584 176.300 0.041 0.000 0.987 323 R CA -0.535 55.564 56.100 -0.001 0.000 0.881 323 R CB 1.665 31.951 30.300 -0.022 0.000 1.177 323 R HN 0.529 nan 8.270 nan 0.000 0.451 324 V N 0.820 120.781 119.914 0.079 0.000 2.919 324 V HA 0.625 4.746 4.120 0.000 0.000 0.316 324 V C -0.945 175.284 176.094 0.225 0.000 1.077 324 V CA -0.887 61.513 62.300 0.166 0.000 0.977 324 V CB 1.844 33.794 31.823 0.211 0.000 1.039 324 V HN 0.844 nan 8.190 nan 0.000 0.441 325 Q N 1.370 121.325 119.800 0.259 0.000 2.356 325 Q HA 0.468 4.808 4.340 0.000 0.000 0.270 325 Q C -2.010 174.104 176.000 0.190 0.000 1.058 325 Q CA -0.773 55.150 55.803 0.201 0.000 0.802 325 Q CB 2.284 31.080 28.738 0.097 0.000 1.303 325 Q HN 0.892 nan 8.270 nan 0.000 0.444 326 Y N 2.328 122.563 120.300 -0.109 0.000 2.299 326 Y HA 0.191 4.741 4.550 0.000 0.000 0.326 326 Y C 0.014 175.745 175.900 -0.282 0.000 1.164 326 Y CA 0.205 58.028 58.100 -0.462 0.000 1.234 326 Y CB 1.328 39.499 38.460 -0.482 0.000 1.219 326 Y HN 0.796 nan 8.280 nan 0.000 0.497 327 E N 2.353 122.103 120.200 -0.750 0.000 2.601 327 E HA 0.210 4.560 4.350 0.000 0.000 0.219 327 E C 0.529 176.669 176.600 -0.766 0.000 0.964 327 E CA -0.064 56.005 56.400 -0.552 0.000 1.050 327 E CB 0.709 30.218 29.700 -0.318 0.000 1.068 327 E HN 0.784 nan 8.360 nan 0.000 0.496 328 G N 0.831 108.668 108.800 -1.606 0.000 2.562 328 G HA2 0.046 4.006 3.960 0.000 0.000 0.275 328 G HA3 0.046 4.006 3.960 0.000 0.000 0.275 328 G C 0.105 174.638 174.900 -0.612 0.000 1.196 328 G CA -0.355 44.059 45.100 -1.143 0.000 0.908 328 G HN -0.042 nan 8.290 nan 0.000 0.524 329 D N 0.497 120.770 120.400 -0.212 0.000 2.342 329 D HA 0.038 4.678 4.640 0.000 0.000 0.221 329 D C 2.060 178.391 176.300 0.052 0.000 1.101 329 D CA 0.348 54.310 54.000 -0.064 0.000 0.837 329 D CB 0.462 41.225 40.800 -0.061 0.000 0.938 329 D HN 0.490 nan 8.370 nan 0.000 0.508 330 G N 1.330 110.252 108.800 0.203 0.000 2.625 330 G HA2 -0.131 3.830 3.960 0.000 0.000 0.214 330 G HA3 -0.131 3.830 3.960 0.000 0.000 0.214 330 G C 0.928 175.859 174.900 0.052 0.000 1.132 330 G CA 0.897 46.088 45.100 0.152 0.000 0.782 330 G HN 0.358 nan 8.290 nan 0.000 0.538 331 S N -0.274 115.473 115.700 0.079 0.000 3.109 331 S HA -0.209 4.261 4.470 0.000 0.000 0.632 331 S C -2.508 172.000 174.600 -0.154 0.000 2.927 331 S CA 0.320 58.505 58.200 -0.026 0.000 3.233 331 S CB -1.909 61.258 63.200 -0.055 0.000 0.325 331 S HN 0.164 nan 8.310 nan 0.000 1.720 332 P HA 0.249 nan 4.420 nan 0.000 0.242 332 P C 0.083 176.942 177.300 -0.735 0.000 1.116 332 P CA 0.909 63.664 63.100 -0.576 0.000 0.954 332 P CB -1.201 30.048 31.700 -0.752 0.000 0.908 333 c N 1.689 120.032 118.600 -0.428 0.000 3.086 333 c HA 0.514 5.084 4.570 0.000 0.000 0.311 333 c C -0.337 173.729 174.090 -0.040 0.000 1.260 333 c CA -1.542 54.663 56.329 -0.207 0.000 1.426 333 c CB 1.553 43.965 42.510 -0.165 0.000 1.826 333 c HN 0.276 nan 8.230 nan 0.000 0.474 334 K N 1.370 121.817 120.400 0.079 0.000 2.350 334 K HA 0.456 4.776 4.320 0.000 0.000 0.279 334 K C -0.467 176.164 176.600 0.050 0.000 1.027 334 K CA 0.155 56.497 56.287 0.091 0.000 0.969 334 K CB 0.655 33.217 32.500 0.103 0.000 0.954 334 K HN 0.592 nan 8.250 nan 0.000 0.474 335 I N 5.375 125.966 120.570 0.035 0.000 2.371 335 I HA 0.110 4.280 4.170 0.000 0.000 0.290 335 I C -2.050 174.065 176.117 -0.004 0.000 1.028 335 I CA -2.303 58.993 61.300 -0.007 0.000 1.345 335 I CB 0.868 38.791 38.000 -0.129 0.000 1.407 335 I HN 0.272 nan 8.210 nan 0.000 0.501 336 P HA 0.171 nan 4.420 nan 0.000 0.271 336 P C -1.036 176.294 177.300 0.050 0.000 1.226 336 P CA 0.145 63.267 63.100 0.037 0.000 0.765 336 P CB 0.238 31.967 31.700 0.048 0.000 0.835 337 F N 2.634 122.531 119.950 -0.089 0.000 2.605 337 F HA 0.416 4.943 4.527 0.000 0.000 0.320 337 F C -0.835 174.933 175.800 -0.053 0.000 1.159 337 F CA -0.312 57.630 58.000 -0.096 0.000 0.999 337 F CB 1.874 40.802 39.000 -0.119 0.000 1.258 337 F HN 0.277 nan 8.300 nan 0.000 0.464 338 E N 5.458 125.513 120.200 -0.241 0.000 2.390 338 E HA 0.424 4.775 4.350 0.000 0.000 0.280 338 E C -1.633 174.862 176.600 -0.176 0.000 0.992 338 E CA -0.829 55.528 56.400 -0.071 0.000 0.790 338 E CB 2.996 32.683 29.700 -0.021 0.000 1.248 338 E HN 0.463 nan 8.360 nan 0.000 0.447 339 I N 3.073 123.621 120.570 -0.036 0.000 2.328 339 I HA 0.243 4.413 4.170 0.000 0.000 0.287 339 I C -0.111 176.022 176.117 0.027 0.000 1.012 339 I CA -0.228 61.062 61.300 -0.017 0.000 1.195 339 I CB 0.542 38.556 38.000 0.024 0.000 1.350 339 I HN 0.253 nan 8.210 nan 0.000 0.464 340 M N 3.796 123.422 119.600 0.044 0.000 2.649 340 M HA 0.394 4.874 4.480 0.000 0.000 0.294 340 M C -0.278 176.073 176.300 0.084 0.000 1.206 340 M CA -0.840 54.490 55.300 0.051 0.000 0.928 340 M CB 0.996 33.604 32.600 0.014 0.000 1.571 340 M HN 0.439 nan 8.290 nan 0.000 0.501 341 D N -0.128 120.304 120.400 0.054 0.000 2.411 341 D HA 0.235 4.876 4.640 0.000 0.000 0.251 341 D C 1.060 177.379 176.300 0.031 0.000 1.201 341 D CA -0.551 53.487 54.000 0.064 0.000 0.996 341 D CB 0.642 41.474 40.800 0.053 0.000 1.101 341 D HN 0.539 nan 8.370 nan 0.000 0.504 342 L N -0.745 120.515 121.223 0.061 0.000 2.103 342 L HA -0.230 4.110 4.340 0.000 0.000 0.215 342 L C 1.833 178.589 176.870 -0.190 0.000 1.080 342 L CA 1.720 56.575 54.840 0.025 0.000 0.764 342 L CB -0.333 41.767 42.059 0.069 0.000 0.890 342 L HN 0.504 nan 8.230 nan 0.000 0.435 343 E N -0.589 119.521 120.200 -0.151 0.000 2.479 343 E HA -0.027 4.323 4.350 0.000 0.000 0.193 343 E C 0.037 176.502 176.600 -0.225 0.000 1.049 343 E CA -0.127 56.156 56.400 -0.195 0.000 0.870 343 E CB 0.323 29.940 29.700 -0.138 0.000 0.944 343 E HN 0.317 nan 8.360 nan 0.000 0.492 344 K N 0.221 120.488 120.400 -0.221 0.000 3.129 344 K HA -0.283 4.037 4.320 0.000 0.000 0.273 344 K C 0.979 177.487 176.600 -0.153 0.000 1.123 344 K CA 0.712 56.894 56.287 -0.174 0.000 0.800 344 K CB -1.058 31.323 32.500 -0.199 0.000 1.238 344 K HN 0.140 nan 8.250 nan 0.000 0.492 345 R N 0.373 120.750 120.500 -0.205 0.000 2.087 345 R HA 0.050 4.390 4.340 0.000 0.000 0.213 345 R C 0.500 176.617 176.300 -0.306 0.000 1.137 345 R CA 0.344 56.248 56.100 -0.326 0.000 1.022 345 R CB 0.387 30.377 30.300 -0.516 0.000 0.920 345 R HN 0.244 nan 8.270 nan 0.000 0.451 346 H N -0.228 118.835 119.070 -0.012 0.000 2.616 346 H HA 0.302 4.858 4.556 0.000 0.000 0.353 346 H C -0.774 174.555 175.328 0.002 0.000 1.170 346 H CA -0.876 55.170 56.048 -0.003 0.000 1.212 346 H CB 1.819 31.581 29.762 0.001 0.000 1.653 346 H HN -0.106 nan 8.280 nan 0.000 0.537 347 V N 2.957 122.957 119.914 0.143 0.000 2.583 347 V HA 0.065 4.185 4.120 0.000 0.000 0.287 347 V C 1.183 177.320 176.094 0.071 0.000 1.051 347 V CA 0.057 62.404 62.300 0.079 0.000 1.010 347 V CB 0.878 32.735 31.823 0.056 0.000 0.988 347 V HN 0.619 nan 8.190 nan 0.000 0.478 348 L N 3.163 124.421 121.223 0.057 0.000 2.902 348 L HA 0.448 4.788 4.340 0.000 0.000 0.254 348 L C 0.989 177.876 176.870 0.027 0.000 1.115 348 L CA 0.439 55.307 54.840 0.046 0.000 0.947 348 L CB 0.650 42.743 42.059 0.057 0.000 1.369 348 L HN 0.767 nan 8.230 nan 0.000 0.538 349 G N 0.786 109.603 108.800 0.029 0.000 2.537 349 G HA2 0.627 4.587 3.960 0.000 0.000 0.308 349 G HA3 0.627 4.587 3.960 0.000 0.000 0.308 349 G C -1.042 173.873 174.900 0.026 0.000 1.237 349 G CA -0.549 44.559 45.100 0.014 0.000 0.968 349 G HN 0.036 nan 8.290 nan 0.000 0.481 350 R N -0.147 120.356 120.500 0.004 0.000 2.787 350 R HA 0.690 5.030 4.340 0.000 0.000 0.271 350 R C -0.941 175.357 176.300 -0.003 0.000 0.993 350 R CA -0.898 55.204 56.100 0.003 0.000 0.993 350 R CB 1.536 31.821 30.300 -0.025 0.000 1.155 350 R HN 0.334 nan 8.270 nan 0.000 0.486 351 L N 1.832 123.044 121.223 -0.017 0.000 2.375 351 L HA 0.216 4.557 4.340 0.000 0.000 0.271 351 L C 1.017 177.834 176.870 -0.088 0.000 1.107 351 L CA -0.625 54.165 54.840 -0.084 0.000 0.806 351 L CB 1.048 43.025 42.059 -0.137 0.000 1.146 351 L HN 0.670 nan 8.230 nan 0.000 0.447 352 I N -0.159 120.354 120.570 -0.095 0.000 3.039 352 I HA -0.004 4.166 4.170 0.000 0.000 0.270 352 I C 1.192 177.228 176.117 -0.136 0.000 1.150 352 I CA 0.765 62.008 61.300 -0.095 0.000 1.448 352 I CB -0.387 37.608 38.000 -0.009 0.000 1.197 352 I HN 0.510 nan 8.210 nan 0.000 0.450 353 T N 5.080 119.605 114.554 -0.048 0.000 4.313 353 T HA 0.224 4.574 4.350 0.000 0.000 0.272 353 T C 0.600 175.245 174.700 -0.092 0.000 1.298 353 T CA -0.130 61.975 62.100 0.008 0.000 1.124 353 T CB -0.879 67.987 68.868 -0.004 0.000 1.352 353 T HN 0.155 nan 8.240 nan 0.000 1.013 354 V N 0.557 120.417 119.914 -0.089 0.000 2.901 354 V HA 0.209 4.329 4.120 0.000 0.000 0.307 354 V C 0.785 176.855 176.094 -0.040 0.000 1.084 354 V CA -0.959 61.298 62.300 -0.073 0.000 1.184 354 V CB -0.263 31.524 31.823 -0.059 0.000 0.941 354 V HN 0.771 nan 8.190 nan 0.000 0.493 355 N N 1.521 120.202 118.700 -0.032 0.000 2.708 355 N HA -0.106 4.634 4.740 0.000 0.000 0.255 355 N C -2.668 172.845 175.510 0.004 0.000 1.046 355 N CA 0.664 53.713 53.050 -0.001 0.000 0.715 355 N CB -1.131 37.370 38.487 0.023 0.000 0.895 355 N HN 0.824 nan 8.380 nan 0.000 0.545 356 P HA 0.195 nan 4.420 nan 0.000 0.265 356 P C -0.152 177.153 177.300 0.008 0.000 1.222 356 P CA 0.036 63.103 63.100 -0.055 0.000 0.767 356 P CB 0.287 31.889 31.700 -0.163 0.000 0.801 357 I N 1.826 122.424 120.570 0.047 0.000 2.582 357 I HA 0.463 4.633 4.170 0.000 0.000 0.292 357 I C -0.802 175.349 176.117 0.056 0.000 1.066 357 I CA -1.218 60.130 61.300 0.080 0.000 1.053 357 I CB 1.931 40.039 38.000 0.180 0.000 1.241 357 I HN -0.098 nan 8.210 nan 0.000 0.421 358 V N 5.059 124.978 119.914 0.010 0.000 2.953 358 V HA 0.362 4.482 4.120 0.000 0.000 0.304 358 V C 1.054 177.132 176.094 -0.027 0.000 1.073 358 V CA 0.070 62.366 62.300 -0.006 0.000 1.064 358 V CB 1.118 32.883 31.823 -0.097 0.000 1.047 358 V HN 1.042 nan 8.190 nan 0.000 0.478 359 T N 1.239 115.791 114.554 -0.003 0.000 3.057 359 T HA 0.223 4.573 4.350 0.000 0.000 0.254 359 T C 0.126 174.818 174.700 -0.013 0.000 0.965 359 T CA 0.118 62.211 62.100 -0.011 0.000 0.978 359 T CB 0.319 69.202 68.868 0.025 0.000 1.169 359 T HN 0.743 nan 8.240 nan 0.000 0.489 360 E N 0.986 121.193 120.200 0.012 0.000 2.278 360 E HA 0.343 4.693 4.350 0.000 0.000 0.272 360 E C -0.164 176.458 176.600 0.037 0.000 0.890 360 E CA -0.405 56.005 56.400 0.017 0.000 0.770 360 E CB 2.317 32.028 29.700 0.018 0.000 1.212 360 E HN -0.115 nan 8.360 nan 0.000 0.415 361 K N 1.603 122.027 120.400 0.040 0.000 2.108 361 K HA -0.244 4.076 4.320 0.000 0.000 0.219 361 K C 0.571 177.194 176.600 0.037 0.000 1.054 361 K CA 2.158 58.474 56.287 0.048 0.000 0.945 361 K CB 0.045 32.547 32.500 0.003 0.000 0.728 361 K HN 0.440 nan 8.250 nan 0.000 0.462 362 D N -0.462 119.952 120.400 0.023 0.000 2.427 362 D HA 0.041 4.681 4.640 0.000 0.000 0.224 362 D C -0.527 175.790 176.300 0.029 0.000 1.157 362 D CA 0.156 54.168 54.000 0.021 0.000 0.828 362 D CB 0.459 41.266 40.800 0.011 0.000 0.974 362 D HN 0.033 nan 8.370 nan 0.000 0.498 363 S N 1.795 117.518 115.700 0.037 0.000 2.474 363 S HA 0.391 4.861 4.470 0.000 0.000 0.320 363 S C -2.523 172.098 174.600 0.036 0.000 1.067 363 S CA -1.561 56.658 58.200 0.031 0.000 1.127 363 S CB 0.855 64.076 63.200 0.035 0.000 0.971 363 S HN -0.195 nan 8.310 nan 0.000 0.472 364 P HA 0.101 nan 4.420 nan 0.000 0.269 364 P C -1.143 176.169 177.300 0.019 0.000 1.211 364 P CA -0.289 62.828 63.100 0.028 0.000 0.781 364 P CB 0.505 32.198 31.700 -0.011 0.000 0.877 365 V N 2.307 122.246 119.914 0.042 0.000 2.656 365 V HA 0.309 4.429 4.120 0.000 0.000 0.307 365 V C -0.177 175.905 176.094 -0.020 0.000 1.051 365 V CA -0.581 61.729 62.300 0.016 0.000 0.893 365 V CB 1.900 33.752 31.823 0.047 0.000 0.999 365 V HN 0.463 nan 8.190 nan 0.000 0.426 366 N N 4.348 123.013 118.700 -0.058 0.000 2.421 366 N HA 0.644 5.384 4.740 0.000 0.000 0.285 366 N C -1.183 174.256 175.510 -0.118 0.000 1.027 366 N CA -0.595 52.403 53.050 -0.087 0.000 0.918 366 N CB 1.374 39.794 38.487 -0.111 0.000 1.152 366 N HN 0.422 nan 8.380 nan 0.000 0.485 367 I N 1.287 121.770 120.570 -0.146 0.000 2.447 367 I HA 0.272 4.442 4.170 0.000 0.000 0.287 367 I C -0.027 175.973 176.117 -0.196 0.000 1.023 367 I CA -0.566 60.590 61.300 -0.241 0.000 1.083 367 I CB 1.435 39.154 38.000 -0.468 0.000 1.245 367 I HN 0.622 nan 8.210 nan 0.000 0.434 368 E N 4.736 124.856 120.200 -0.134 0.000 2.191 368 E HA 0.794 5.144 4.350 0.000 0.000 0.278 368 E C -1.233 175.304 176.600 -0.105 0.000 0.972 368 E CA -0.498 55.860 56.400 -0.070 0.000 0.804 368 E CB 2.076 31.811 29.700 0.058 0.000 1.110 368 E HN 0.797 nan 8.360 nan 0.000 0.394 369 A N 3.747 126.512 122.820 -0.092 0.000 2.569 369 A HA 0.441 4.761 4.320 0.000 0.000 0.290 369 A C -1.313 176.217 177.584 -0.090 0.000 1.136 369 A CA -0.731 51.262 52.037 -0.073 0.000 0.710 369 A CB 1.771 20.782 19.000 0.018 0.000 1.303 369 A HN 0.708 nan 8.150 nan 0.000 0.413 370 E N 1.610 121.756 120.200 -0.089 0.000 2.183 370 E HA 0.419 4.769 4.350 0.000 0.000 0.250 370 E C -2.536 173.996 176.600 -0.114 0.000 0.901 370 E CA -2.010 54.304 56.400 -0.143 0.000 0.741 370 E CB 1.384 30.972 29.700 -0.185 0.000 1.182 370 E HN 0.507 nan 8.360 nan 0.000 0.425 371 P HA 0.272 nan 4.420 nan 0.000 0.276 371 P C -2.655 174.573 177.300 -0.119 0.000 1.261 371 P CA -1.546 61.519 63.100 -0.058 0.000 0.800 371 P CB 0.765 32.470 31.700 0.009 0.000 1.066 372 P HA 0.239 nan 4.420 nan 0.000 0.278 372 P C -0.337 176.871 177.300 -0.154 0.000 1.258 372 P CA -0.359 62.686 63.100 -0.090 0.000 0.811 372 P CB 0.409 32.113 31.700 0.006 0.000 1.063 373 F N 0.514 120.411 119.950 -0.087 0.000 2.553 373 F HA 0.376 4.903 4.527 0.000 0.000 0.356 373 F C 1.847 177.481 175.800 -0.278 0.000 1.142 373 F CA 2.209 60.107 58.000 -0.169 0.000 1.322 373 F CB -0.451 38.478 39.000 -0.118 0.000 1.126 373 F HN 0.773 nan 8.300 nan 0.000 0.599 374 G N 2.703 111.243 108.800 -0.433 0.000 2.584 374 G HA2 -0.192 3.768 3.960 0.000 0.000 0.229 374 G HA3 -0.192 3.768 3.960 0.000 0.000 0.229 374 G C -1.043 173.507 174.900 -0.582 0.000 1.320 374 G CA -0.670 44.011 45.100 -0.698 0.000 0.891 374 G HN 0.584 nan 8.290 nan 0.000 0.573 375 D N 1.003 121.353 120.400 -0.083 0.000 2.339 375 D HA 0.581 5.221 4.640 0.000 0.000 0.245 375 D C 0.757 177.122 176.300 0.109 0.000 1.115 375 D CA 1.203 55.272 54.000 0.116 0.000 0.917 375 D CB 1.347 42.288 40.800 0.235 0.000 1.192 375 D HN 1.333 nan 8.370 nan 0.000 0.428 376 S N 0.151 115.956 115.700 0.174 0.000 2.611 376 S HA 0.390 4.860 4.470 0.000 0.000 0.270 376 S C -1.724 173.031 174.600 0.258 0.000 1.131 376 S CA -0.984 57.342 58.200 0.210 0.000 0.826 376 S CB 0.696 63.984 63.200 0.146 0.000 1.095 376 S HN 0.315 nan 8.310 nan 0.000 0.461 377 Y N 0.341 120.671 120.300 0.050 0.000 2.393 377 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 377 Y C -0.510 175.366 175.900 -0.042 0.000 0.988 377 Y CA -1.109 57.005 58.100 0.024 0.000 1.078 377 Y CB 1.530 39.989 38.460 -0.003 0.000 1.203 377 Y HN 0.675 nan 8.280 nan 0.000 0.453 378 I N 5.586 126.134 120.570 -0.037 0.000 2.291 378 I HA 0.204 4.374 4.170 0.000 0.000 0.290 378 I C -0.905 175.075 176.117 -0.229 0.000 1.050 378 I CA -0.788 60.390 61.300 -0.204 0.000 1.245 378 I CB 0.140 38.003 38.000 -0.228 0.000 1.405 378 I HN 0.262 nan 8.210 nan 0.000 0.478 379 I N 8.186 128.586 120.570 -0.283 0.000 2.304 379 I HA 0.372 4.542 4.170 0.000 0.000 0.291 379 I C 0.150 176.061 176.117 -0.344 0.000 1.018 379 I CA -0.702 60.475 61.300 -0.204 0.000 1.260 379 I CB 0.372 38.312 38.000 -0.100 0.000 1.390 379 I HN 0.293 nan 8.210 nan 0.000 0.475 380 I N 4.902 125.328 120.570 -0.241 0.000 2.436 380 I HA 0.707 4.877 4.170 0.000 0.000 0.289 380 I C 0.594 176.650 176.117 -0.101 0.000 1.010 380 I CA -0.461 60.692 61.300 -0.244 0.000 1.098 380 I CB 1.790 39.638 38.000 -0.254 0.000 1.266 380 I HN 0.758 nan 8.210 nan 0.000 0.434 381 G N 4.081 112.826 108.800 -0.092 0.000 2.757 381 G HA2 -0.073 3.887 3.960 0.000 0.000 0.638 381 G HA3 -0.073 3.887 3.960 0.000 0.000 0.638 381 G C -1.066 173.912 174.900 0.130 0.000 1.344 381 G CA -0.984 44.215 45.100 0.166 0.000 0.855 381 G HN 0.502 nan 8.290 nan 0.000 0.537 382 V N 0.780 120.799 119.914 0.175 0.000 2.630 382 V HA 0.571 4.691 4.120 0.000 0.000 0.305 382 V C 1.496 177.647 176.094 0.095 0.000 1.046 382 V CA 0.862 63.228 62.300 0.110 0.000 0.934 382 V CB 1.474 33.361 31.823 0.107 0.000 1.003 382 V HN 1.334 nan 8.190 nan 0.000 0.451 383 E N 3.777 124.015 120.200 0.063 0.000 2.850 383 E HA -0.254 4.096 4.350 0.000 0.000 0.229 383 E C -1.490 175.140 176.600 0.051 0.000 0.946 383 E CA 2.571 58.999 56.400 0.048 0.000 1.521 383 E CB -1.781 27.941 29.700 0.038 0.000 1.475 383 E HN 0.647 nan 8.360 nan 0.000 0.464 384 P HA 0.217 nan 4.420 nan 0.000 0.262 384 P C -0.178 177.154 177.300 0.052 0.000 1.455 384 P CA 1.398 64.524 63.100 0.043 0.000 1.217 384 P CB -0.037 31.684 31.700 0.035 0.000 1.625 385 G N 1.983 110.814 108.800 0.051 0.000 2.142 385 G HA2 -0.265 3.695 3.960 0.000 0.000 0.225 385 G HA3 -0.265 3.695 3.960 0.000 0.000 0.225 385 G C 0.058 175.010 174.900 0.087 0.000 1.015 385 G CA -0.536 44.599 45.100 0.059 0.000 0.716 385 G HN 0.579 nan 8.290 nan 0.000 0.508 386 Q N -0.091 119.759 119.800 0.082 0.000 2.289 386 Q HA 0.423 4.763 4.340 0.000 0.000 0.273 386 Q C 0.243 176.285 176.000 0.071 0.000 1.029 386 Q CA -0.664 55.191 55.803 0.087 0.000 0.896 386 Q CB 0.270 29.045 28.738 0.062 0.000 1.182 386 Q HN 0.195 nan 8.270 nan 0.000 0.385 387 L N 5.050 126.313 121.223 0.068 0.000 2.410 387 L HA 0.143 4.483 4.340 0.000 0.000 0.273 387 L C -0.165 176.718 176.870 0.021 0.000 1.144 387 L CA 0.855 55.721 54.840 0.043 0.000 0.863 387 L CB 0.683 42.762 42.059 0.033 0.000 1.140 387 L HN 0.595 nan 8.230 nan 0.000 0.463 388 K N 6.104 126.536 120.400 0.053 0.000 2.579 388 K HA 0.466 4.786 4.320 0.000 0.000 0.225 388 K C -1.166 175.447 176.600 0.022 0.000 0.992 388 K CA -0.388 55.970 56.287 0.118 0.000 1.018 388 K CB 1.039 33.675 32.500 0.227 0.000 1.249 388 K HN 0.408 nan 8.250 nan 0.000 0.489 389 L N 3.047 124.220 121.223 -0.082 0.000 2.282 389 L HA 0.312 4.652 4.340 0.000 0.000 0.288 389 L C 0.044 176.703 176.870 -0.351 0.000 1.033 389 L CA -0.998 53.748 54.840 -0.157 0.000 0.807 389 L CB 0.687 42.703 42.059 -0.070 0.000 1.209 389 L HN 0.571 nan 8.230 nan 0.000 0.423 390 N N 1.971 120.391 118.700 -0.466 0.000 2.524 390 N HA 0.416 5.156 4.740 0.000 0.000 0.283 390 N C -1.127 174.357 175.510 -0.043 0.000 1.142 390 N CA -0.724 51.990 53.050 -0.559 0.000 0.984 390 N CB 1.450 39.584 38.487 -0.588 0.000 1.155 390 N HN 0.652 nan 8.380 nan 0.000 0.467 391 W N 2.475 123.674 121.300 -0.168 0.000 3.217 391 W HA 0.553 5.213 4.660 0.000 0.000 0.323 391 W C -2.319 174.242 176.519 0.069 0.000 1.216 391 W CA -1.014 56.307 57.345 -0.040 0.000 1.194 391 W CB 1.500 30.923 29.460 -0.062 0.000 1.397 391 W HN 0.491 nan 8.180 nan 0.000 0.537 392 F N 5.186 124.459 119.950 -1.129 0.000 2.547 392 F HA 0.474 5.002 4.527 0.000 0.000 0.316 392 F C -0.753 174.558 175.800 -0.816 0.000 1.121 392 F CA -0.700 56.900 58.000 -0.666 0.000 0.911 392 F CB 1.582 40.321 39.000 -0.436 0.000 1.179 392 F HN 0.264 nan 8.300 nan 0.000 0.443 393 K N 5.296 125.194 120.400 -0.836 0.000 2.203 393 K HA 0.394 4.714 4.320 0.000 0.000 0.251 393 K C -0.269 176.188 176.600 -0.237 0.000 0.944 393 K CA -0.558 55.532 56.287 -0.329 0.000 0.829 393 K CB 1.269 33.692 32.500 -0.129 0.000 1.125 393 K HN 0.711 nan 8.250 nan 0.000 0.430 394 K N 0.000 120.418 120.400 0.030 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.385 56.287 0.163 0.000 0.838 394 K CB 0.000 32.717 32.500 0.362 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543