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 2o3u_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.299 176.300 -0.001 0.000 0.893 45 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 45 R CB 0.000 30.116 30.300 -0.307 0.000 0.687 46 W N 2.530 123.830 121.300 0.000 0.000 3.114 46 W HA 0.395 5.028 4.660 -0.046 0.000 0.279 46 W C 0.224 176.740 176.519 -0.004 0.000 1.277 46 W CA -0.319 57.026 57.345 -0.000 0.000 1.630 46 W CB 0.514 29.973 29.460 -0.002 0.000 1.087 46 W HN 0.126 nan 8.180 nan 0.000 0.637 47 R N 2.359 122.567 120.500 -0.485 0.000 2.500 47 R HA 0.159 4.471 4.340 -0.047 0.000 0.299 47 R C -0.360 175.770 176.300 -0.283 0.000 1.038 47 R CA -0.400 55.525 56.100 -0.292 0.000 0.903 47 R CB 1.104 31.234 30.300 -0.284 0.000 1.177 47 R HN -0.076 nan 8.270 nan 0.000 0.455 48 Q N 1.257 120.961 119.800 -0.159 0.000 2.256 48 Q HA 0.198 4.510 4.340 -0.047 0.000 0.232 48 Q C 0.710 176.588 176.000 -0.203 0.000 0.965 48 Q CA -0.224 55.488 55.803 -0.151 0.000 0.908 48 Q CB 1.561 30.263 28.738 -0.060 0.000 1.209 48 Q HN 0.565 nan 8.270 nan 0.000 0.489 49 T N -0.096 114.275 114.554 -0.305 0.000 2.737 49 T HA -0.074 4.248 4.350 -0.047 0.000 0.265 49 T C 0.190 174.490 174.700 -0.668 0.000 1.038 49 T CA 1.219 62.956 62.100 -0.605 0.000 1.144 49 T CB -0.023 68.303 68.868 -0.904 0.000 0.866 49 T HN 0.448 nan 8.240 nan 0.000 0.434 50 W N 0.424 121.706 121.300 -0.029 0.000 2.671 50 W HA 0.449 5.085 4.660 -0.039 0.000 0.360 50 W C 0.961 177.468 176.519 -0.021 0.000 1.128 50 W CA -1.003 56.329 57.345 -0.022 0.000 1.184 50 W CB 0.962 30.407 29.460 -0.025 0.000 1.415 50 W HN -0.172 nan 8.180 nan 0.000 0.604 51 S N -0.344 115.508 115.700 0.253 0.000 2.557 51 S HA 0.370 4.812 4.470 -0.047 0.000 0.223 51 S C 0.314 174.970 174.600 0.093 0.000 0.969 51 S CA -0.382 57.891 58.200 0.122 0.000 0.927 51 S CB 0.044 63.291 63.200 0.078 0.000 0.806 51 S HN 0.558 nan 8.310 nan 0.000 0.489 52 G N 1.814 110.682 108.800 0.113 0.000 2.489 52 G HA2 0.639 4.571 3.960 -0.047 0.000 0.327 52 G HA3 0.639 4.571 3.960 -0.047 0.000 0.327 52 G C -3.247 171.692 174.900 0.066 0.000 1.189 52 G CA -2.275 42.864 45.100 0.065 0.000 0.962 52 G HN -0.006 nan 8.290 nan 0.000 0.486 53 P HA 0.120 nan 4.420 nan 0.000 0.266 53 P C 0.746 178.067 177.300 0.036 0.000 1.186 53 P CA 0.274 63.403 63.100 0.047 0.000 0.767 53 P CB 0.641 32.366 31.700 0.042 0.000 0.820 54 G N 1.493 110.330 108.800 0.061 0.000 2.580 54 G HA2 0.269 4.201 3.960 -0.047 0.000 0.278 54 G HA3 0.269 4.201 3.960 -0.047 0.000 0.278 54 G C -0.471 174.447 174.900 0.029 0.000 1.212 54 G CA -0.359 44.775 45.100 0.057 0.000 0.939 54 G HN 0.392 nan 8.290 nan 0.000 0.513 55 T N 1.116 115.646 114.554 -0.040 0.000 2.933 55 T HA 0.169 4.491 4.350 -0.047 0.000 0.306 55 T C 0.892 175.671 174.700 0.131 0.000 1.045 55 T CA 0.396 62.423 62.100 -0.122 0.000 1.143 55 T CB 0.188 68.808 68.868 -0.412 0.000 1.003 55 T HN 0.497 nan 8.240 nan 0.000 0.540 56 T N 4.476 119.102 114.554 0.121 0.000 2.934 56 T HA 0.087 4.409 4.350 -0.047 0.000 0.306 56 T C 0.788 175.705 174.700 0.362 0.000 1.042 56 T CA -0.310 61.930 62.100 0.233 0.000 1.145 56 T CB 0.092 69.113 68.868 0.254 0.000 0.982 56 T HN 0.597 nan 8.240 nan 0.000 0.544 57 K N 3.141 123.689 120.400 0.246 0.000 2.485 57 K HA 0.086 4.378 4.320 -0.047 0.000 0.277 57 K C 0.311 177.000 176.600 0.149 0.000 0.990 57 K CA -0.480 55.890 56.287 0.138 0.000 0.994 57 K CB 0.369 32.882 32.500 0.021 0.000 0.906 57 K HN 0.429 nan 8.250 nan 0.000 0.488 58 R N 0.961 121.517 120.500 0.093 0.000 3.651 58 R HA -0.218 4.094 4.340 -0.047 0.000 0.292 58 R C 0.384 176.737 176.300 0.088 0.000 1.161 58 R CA 0.863 56.996 56.100 0.055 0.000 0.787 58 R CB -2.464 27.826 30.300 -0.017 0.000 1.249 58 R HN 0.893 nan 8.270 nan 0.000 0.476 59 F N 1.958 121.961 119.950 0.089 0.000 2.095 59 F HA -0.087 4.406 4.527 -0.056 0.000 0.298 59 F C -0.575 175.047 175.800 -0.297 0.000 1.104 59 F CA 1.897 59.879 58.000 -0.031 0.000 1.232 59 F CB -0.768 38.283 39.000 0.084 0.000 0.987 59 F HN 0.078 nan 8.300 nan 0.000 0.475 60 P HA -0.186 nan 4.420 nan 0.000 0.214 60 P C 1.325 178.039 177.300 -0.976 0.000 1.163 60 P CA 2.204 64.572 63.100 -1.220 0.000 0.889 60 P CB -0.056 31.240 31.700 -0.674 0.000 0.790 61 E N -1.162 118.730 120.200 -0.513 0.000 2.110 61 E HA -0.124 4.198 4.350 -0.047 0.000 0.193 61 E C 1.997 178.398 176.600 -0.331 0.000 0.988 61 E CA 1.664 57.849 56.400 -0.358 0.000 0.804 61 E CB -1.213 28.364 29.700 -0.203 0.000 0.745 61 E HN 0.240 nan 8.360 nan 0.000 0.458 62 T N 0.037 114.394 114.554 -0.328 0.000 2.737 62 T HA -0.102 4.220 4.350 -0.047 0.000 0.265 62 T C 2.033 176.528 174.700 -0.341 0.000 1.038 62 T CA 1.138 63.080 62.100 -0.263 0.000 1.144 62 T CB -0.329 68.432 68.868 -0.177 0.000 0.866 62 T HN -0.033 nan 8.240 nan 0.000 0.434 63 V N 1.392 120.954 119.914 -0.588 0.000 2.332 63 V HA -0.128 3.964 4.120 -0.047 0.000 0.248 63 V C 2.426 178.331 176.094 -0.315 0.000 1.055 63 V CA 1.364 63.334 62.300 -0.550 0.000 1.038 63 V CB -0.631 30.654 31.823 -0.897 0.000 0.651 63 V HN 0.293 nan 8.190 nan 0.000 0.450 64 L N 0.254 121.244 121.223 -0.387 0.000 2.056 64 L HA -0.066 4.246 4.340 -0.047 0.000 0.207 64 L C 2.460 179.262 176.870 -0.114 0.000 1.078 64 L CA 2.165 56.869 54.840 -0.226 0.000 0.749 64 L CB -0.729 41.147 42.059 -0.305 0.000 0.901 64 L HN 0.250 nan 8.230 nan 0.000 0.433 65 A N -0.805 121.940 122.820 -0.126 0.000 1.930 65 A HA -0.181 4.111 4.320 -0.047 0.000 0.217 65 A C 2.390 179.993 177.584 0.031 0.000 1.175 65 A CA 1.458 53.466 52.037 -0.049 0.000 0.627 65 A CB -0.463 18.500 19.000 -0.062 0.000 0.815 65 A HN 0.424 nan 8.150 nan 0.000 0.443 66 R N -1.262 119.257 120.500 0.031 0.000 2.081 66 R HA -0.143 4.169 4.340 -0.047 0.000 0.235 66 R C 2.354 178.825 176.300 0.284 0.000 1.131 66 R CA 1.419 57.642 56.100 0.205 0.000 0.960 66 R CB -0.853 29.487 30.300 0.067 0.000 0.856 66 R HN 0.650 nan 8.270 nan 0.000 0.436 67 c N 0.462 119.145 118.600 0.138 0.000 2.429 67 c HA -0.062 4.479 4.570 -0.047 0.000 0.277 67 c C 2.620 176.787 174.090 0.128 0.000 1.262 67 c CA 0.585 56.995 56.329 0.134 0.000 1.733 67 c CB -0.740 41.817 42.510 0.078 0.000 2.010 67 c HN 0.274 nan 8.230 nan 0.000 0.483 68 V N 1.345 121.308 119.914 0.082 0.000 2.233 68 V HA -0.269 3.823 4.120 -0.047 0.000 0.247 68 V C 2.580 178.722 176.094 0.081 0.000 1.050 68 V CA 2.555 64.892 62.300 0.062 0.000 1.010 68 V CB -0.925 30.915 31.823 0.028 0.000 0.637 68 V HN 0.621 nan 8.190 nan 0.000 0.444 69 K N -1.000 119.463 120.400 0.105 0.000 2.020 69 K HA -0.284 4.008 4.320 -0.047 0.000 0.212 69 K C 2.245 178.879 176.600 0.057 0.000 1.050 69 K CA 2.397 58.739 56.287 0.092 0.000 0.929 69 K CB -0.486 32.109 32.500 0.159 0.000 0.714 69 K HN 0.512 nan 8.250 nan 0.000 0.443 70 Y N 1.408 121.690 120.300 -0.030 0.000 2.128 70 Y HA -0.274 4.251 4.550 -0.042 0.000 0.284 70 Y C 2.484 178.410 175.900 0.044 0.000 1.154 70 Y CA 2.538 60.576 58.100 -0.104 0.000 1.149 70 Y CB -0.446 37.875 38.460 -0.231 0.000 0.976 70 Y HN 0.364 nan 8.280 nan 0.000 0.505 71 T N -2.681 111.999 114.554 0.210 0.000 2.951 71 T HA -0.129 4.193 4.350 -0.047 0.000 0.268 71 T C 1.512 176.238 174.700 0.044 0.000 1.073 71 T CA 1.485 63.667 62.100 0.138 0.000 1.134 71 T CB -0.336 68.588 68.868 0.094 0.000 0.884 71 T HN 0.465 nan 8.240 nan 0.000 0.479 72 E N 0.670 120.877 120.200 0.012 0.000 2.107 72 E HA 0.093 4.415 4.350 -0.047 0.000 0.191 72 E C 2.057 178.607 176.600 -0.084 0.000 0.982 72 E CA 0.812 57.197 56.400 -0.025 0.000 0.809 72 E CB -0.167 29.520 29.700 -0.022 0.000 0.756 72 E HN 0.529 nan 8.360 nan 0.000 0.459 73 I N 0.035 120.513 120.570 -0.154 0.000 2.277 73 I HA -0.131 4.011 4.170 -0.047 0.000 0.243 73 I C 0.366 176.225 176.117 -0.431 0.000 1.094 73 I CA 0.647 61.756 61.300 -0.319 0.000 1.393 73 I CB 0.092 37.823 38.000 -0.448 0.000 1.078 73 I HN 0.017 nan 8.210 nan 0.000 0.417 74 H N 1.912 120.802 119.070 -0.299 0.000 2.640 74 H HA 0.137 4.669 4.556 -0.040 0.000 0.297 74 H C -1.603 173.683 175.328 -0.071 0.000 1.073 74 H CA -1.849 54.064 56.048 -0.226 0.000 1.305 74 H CB 0.502 30.031 29.762 -0.388 0.000 1.404 74 H HN 0.021 nan 8.280 nan 0.000 0.459 75 P HA -0.203 nan 4.420 nan 0.000 0.218 75 P C 1.223 178.587 177.300 0.106 0.000 1.149 75 P CA 1.067 64.199 63.100 0.053 0.000 0.817 75 P CB 0.537 32.254 31.700 0.029 0.000 0.785 76 E N -0.285 120.001 120.200 0.142 0.000 2.333 76 E HA -0.123 4.199 4.350 -0.047 0.000 0.198 76 E C 1.054 177.786 176.600 0.220 0.000 1.007 76 E CA 0.974 57.479 56.400 0.174 0.000 0.845 76 E CB -0.539 29.263 29.700 0.171 0.000 0.766 76 E HN 0.204 nan 8.360 nan 0.000 0.507 77 M N 0.769 120.472 119.600 0.173 0.000 2.655 77 M HA 0.253 4.704 4.480 -0.047 0.000 0.311 77 M C 1.146 177.430 176.300 -0.026 0.000 1.229 77 M CA -0.045 55.292 55.300 0.062 0.000 0.972 77 M CB -0.021 32.684 32.600 0.176 0.000 1.366 77 M HN 0.027 nan 8.290 nan 0.000 0.500 78 R N 0.074 120.607 120.500 0.055 0.000 2.235 78 R HA -0.059 4.253 4.340 -0.047 0.000 0.213 78 R C 1.858 178.183 176.300 0.043 0.000 1.059 78 R CA 0.871 57.000 56.100 0.049 0.000 0.997 78 R CB -0.117 30.229 30.300 0.077 0.000 0.884 78 R HN 0.569 nan 8.270 nan 0.000 0.462 79 H N -1.425 117.680 119.070 0.058 0.000 2.548 79 H HA 0.130 4.658 4.556 -0.047 0.000 0.265 79 H C 0.179 175.537 175.328 0.050 0.000 0.969 79 H CA -0.023 56.053 56.048 0.047 0.000 1.155 79 H CB -0.077 29.710 29.762 0.041 0.000 1.394 79 H HN -0.143 nan 8.280 nan 0.000 0.570 80 V N 3.410 123.102 119.914 -0.371 0.000 2.470 80 V HA -0.048 4.044 4.120 -0.047 0.000 0.276 80 V C 0.519 176.584 176.094 -0.048 0.000 1.040 80 V CA -0.094 62.070 62.300 -0.228 0.000 1.008 80 V CB 1.196 32.880 31.823 -0.231 0.000 0.990 80 V HN 0.396 nan 8.190 nan 0.000 0.477 81 D N 4.275 124.677 120.400 0.003 0.000 2.313 81 D HA 0.096 4.708 4.640 -0.047 0.000 0.239 81 D C 0.769 177.094 176.300 0.043 0.000 1.142 81 D CA -0.407 53.611 54.000 0.030 0.000 0.847 81 D CB 1.596 42.422 40.800 0.043 0.000 1.082 81 D HN 0.611 nan 8.370 nan 0.000 0.480 82 c N 3.104 121.733 118.600 0.048 0.000 2.450 82 c HA -0.106 4.436 4.570 -0.047 0.000 0.279 82 c C 2.429 176.586 174.090 0.111 0.000 1.335 82 c CA 0.313 56.683 56.329 0.069 0.000 1.749 82 c CB -0.614 41.927 42.510 0.052 0.000 1.963 82 c HN 0.718 nan 8.230 nan 0.000 0.501 83 Q N 2.234 122.095 119.800 0.101 0.000 2.050 83 Q HA -0.150 4.162 4.340 -0.047 0.000 0.202 83 Q C 2.295 178.386 176.000 0.152 0.000 0.980 83 Q CA 2.742 58.633 55.803 0.146 0.000 0.840 83 Q CB -0.303 28.496 28.738 0.102 0.000 0.898 83 Q HN 0.740 nan 8.270 nan 0.000 0.424 84 S N -1.209 114.547 115.700 0.092 0.000 2.402 84 S HA -0.097 4.345 4.470 -0.047 0.000 0.229 84 S C 1.991 176.629 174.600 0.063 0.000 1.021 84 S CA 1.065 59.301 58.200 0.060 0.000 0.974 84 S CB -0.672 62.555 63.200 0.044 0.000 0.800 84 S HN 0.202 nan 8.310 nan 0.000 0.484 85 V N 1.505 121.478 119.914 0.097 0.000 2.261 85 V HA -0.164 3.928 4.120 -0.047 0.000 0.246 85 V C 2.207 178.413 176.094 0.187 0.000 1.047 85 V CA 1.920 64.292 62.300 0.120 0.000 1.015 85 V CB -1.059 30.835 31.823 0.118 0.000 0.642 85 V HN 0.768 nan 8.190 nan 0.000 0.446 86 W N 1.317 122.637 121.300 0.033 0.000 2.318 86 W HA -0.245 4.383 4.660 -0.054 0.000 0.313 86 W C 2.093 178.640 176.519 0.047 0.000 1.221 86 W CA 2.035 59.384 57.345 0.007 0.000 1.266 86 W CB -0.252 29.169 29.460 -0.064 0.000 1.150 86 W HN 0.345 nan 8.180 nan 0.000 0.496 87 D N 0.684 120.940 120.400 -0.241 0.000 2.123 87 D HA -0.165 4.447 4.640 -0.047 0.000 0.196 87 D C 2.378 178.504 176.300 -0.290 0.000 0.992 87 D CA 2.141 55.931 54.000 -0.350 0.000 0.833 87 D CB -0.862 39.864 40.800 -0.123 0.000 0.954 87 D HN 0.218 nan 8.370 nan 0.000 0.455 88 A N 0.189 122.929 122.820 -0.133 0.000 1.930 88 A HA -0.160 4.132 4.320 -0.047 0.000 0.217 88 A C 2.065 179.611 177.584 -0.063 0.000 1.175 88 A CA 0.799 52.786 52.037 -0.083 0.000 0.627 88 A CB -0.810 18.178 19.000 -0.019 0.000 0.815 88 A HN 0.163 nan 8.150 nan 0.000 0.443 89 F N 0.550 120.379 119.950 -0.201 0.000 2.075 89 F HA -0.097 4.399 4.527 -0.052 0.000 0.297 89 F C 2.197 177.864 175.800 -0.223 0.000 1.113 89 F CA 1.917 59.847 58.000 -0.117 0.000 1.218 89 F CB -0.410 38.521 39.000 -0.115 0.000 0.984 89 F HN 0.186 nan 8.300 nan 0.000 0.472 90 K N -0.333 119.788 120.400 -0.466 0.000 2.063 90 K HA -0.152 4.139 4.320 -0.047 0.000 0.208 90 K C 2.225 178.456 176.600 -0.614 0.000 1.048 90 K CA 1.439 57.235 56.287 -0.818 0.000 0.928 90 K CB -0.886 30.916 32.500 -1.165 0.000 0.713 90 K HN 0.393 nan 8.250 nan 0.000 0.442 91 G N -0.338 108.231 108.800 -0.385 0.000 2.535 91 G HA2 -0.177 3.755 3.960 -0.047 0.000 0.218 91 G HA3 -0.177 3.755 3.960 -0.047 0.000 0.218 91 G C 1.310 176.073 174.900 -0.229 0.000 1.122 91 G CA 0.764 45.699 45.100 -0.274 0.000 0.769 91 G HN 0.407 nan 8.290 nan 0.000 0.549 92 A N 0.258 122.951 122.820 -0.210 0.000 2.072 92 A HA 0.370 4.662 4.320 -0.047 0.000 0.216 92 A C 1.784 179.306 177.584 -0.103 0.000 1.156 92 A CA 1.346 53.227 52.037 -0.260 0.000 0.701 92 A CB -0.167 18.478 19.000 -0.593 0.000 0.816 92 A HN 0.781 nan 8.150 nan 0.000 0.458 93 F N -3.283 116.617 119.950 -0.084 0.000 2.876 93 F HA 0.502 5.004 4.527 -0.041 0.000 0.344 93 F C -0.017 175.803 175.800 0.033 0.000 1.029 93 F CA -1.084 56.925 58.000 0.015 0.000 1.154 93 F CB 0.292 39.399 39.000 0.177 0.000 1.040 93 F HN -0.189 nan 8.300 nan 0.000 0.576 94 I N 2.511 122.713 120.570 -0.614 0.000 2.556 94 I HA 0.099 4.241 4.170 -0.047 0.000 0.284 94 I C 1.083 177.102 176.117 -0.165 0.000 1.114 94 I CA 0.588 61.641 61.300 -0.413 0.000 1.418 94 I CB 0.461 38.153 38.000 -0.514 0.000 1.394 94 I HN 0.525 nan 8.210 nan 0.000 0.552 95 S N 3.201 118.858 115.700 -0.073 0.000 3.228 95 S HA -0.179 4.263 4.470 -0.047 0.000 0.282 95 S C 0.234 174.860 174.600 0.043 0.000 1.286 95 S CA 0.913 59.081 58.200 -0.054 0.000 1.066 95 S CB -0.902 62.237 63.200 -0.101 0.000 1.277 95 S HN 0.693 nan 8.310 nan 0.000 0.661 96 K N 0.925 121.404 120.400 0.131 0.000 2.316 96 K HA 0.380 4.672 4.320 -0.047 0.000 0.251 96 K C -0.255 176.528 176.600 0.305 0.000 0.934 96 K CA -0.863 55.576 56.287 0.252 0.000 0.802 96 K CB 0.890 33.480 32.500 0.149 0.000 1.171 96 K HN 0.232 nan 8.250 nan 0.000 0.426 97 H N 4.803 124.042 119.070 0.283 0.000 3.046 97 H HA 0.014 4.541 4.556 -0.048 0.000 0.303 97 H C -1.799 173.573 175.328 0.074 0.000 1.002 97 H CA -1.080 55.062 56.048 0.157 0.000 1.460 97 H CB 1.036 30.769 29.762 -0.048 0.000 1.493 97 H HN 0.351 nan 8.280 nan 0.000 0.559 98 P HA 0.011 nan 4.420 nan 0.000 0.247 98 P C 0.483 177.714 177.300 -0.116 0.000 1.225 98 P CA 0.354 63.409 63.100 -0.075 0.000 0.768 98 P CB -0.139 31.406 31.700 -0.259 0.000 1.020 99 c N -1.286 117.414 118.600 0.166 0.000 3.183 99 c HA 0.268 4.810 4.570 -0.047 0.000 0.285 99 c C 1.097 175.209 174.090 0.038 0.000 1.313 99 c CA 0.073 56.433 56.329 0.052 0.000 1.711 99 c CB -1.007 41.550 42.510 0.077 0.000 2.135 99 c HN 0.150 nan 8.230 nan 0.000 0.651 100 D N 0.967 121.415 120.400 0.080 0.000 2.891 100 D HA 0.240 4.852 4.640 -0.047 0.000 0.312 100 D C 0.033 176.360 176.300 0.045 0.000 1.354 100 D CA 0.044 54.056 54.000 0.020 0.000 0.838 100 D CB -0.091 40.687 40.800 -0.037 0.000 1.117 100 D HN 0.121 nan 8.370 nan 0.000 0.473 101 I N 1.287 121.889 120.570 0.054 0.000 2.472 101 I HA 0.260 4.401 4.170 -0.047 0.000 0.290 101 I C 1.202 177.359 176.117 0.067 0.000 1.016 101 I CA -0.237 61.103 61.300 0.066 0.000 1.348 101 I CB 1.051 39.113 38.000 0.102 0.000 1.417 101 I HN 0.079 nan 8.210 nan 0.000 0.521 102 T N 1.145 115.736 114.554 0.061 0.000 2.926 102 T HA 0.396 4.718 4.350 -0.047 0.000 0.289 102 T C 0.780 175.550 174.700 0.116 0.000 1.054 102 T CA -0.710 61.430 62.100 0.067 0.000 1.015 102 T CB 2.147 71.036 68.868 0.034 0.000 1.167 102 T HN 0.561 nan 8.240 nan 0.000 0.526 103 E N 0.472 120.733 120.200 0.102 0.000 2.153 103 E HA -0.157 4.165 4.350 -0.047 0.000 0.194 103 E C 1.694 178.358 176.600 0.106 0.000 0.988 103 E CA 1.287 57.760 56.400 0.122 0.000 0.811 103 E CB -0.069 29.662 29.700 0.051 0.000 0.746 103 E HN 0.741 nan 8.360 nan 0.000 0.466 104 E N 1.156 121.388 120.200 0.054 0.000 2.160 104 E HA -0.169 4.153 4.350 -0.047 0.000 0.195 104 E C 1.648 178.253 176.600 0.008 0.000 0.991 104 E CA 1.005 57.421 56.400 0.028 0.000 0.810 104 E CB -0.044 29.663 29.700 0.011 0.000 0.742 104 E HN 0.202 nan 8.360 nan 0.000 0.466 105 D N -0.444 119.944 120.400 -0.020 0.000 2.182 105 D HA -0.160 4.452 4.640 -0.047 0.000 0.201 105 D C 1.033 177.221 176.300 -0.188 0.000 0.986 105 D CA 1.103 55.025 54.000 -0.130 0.000 0.847 105 D CB -0.060 40.612 40.800 -0.213 0.000 0.942 105 D HN 0.380 nan 8.370 nan 0.000 0.467 106 Y N 0.549 120.854 120.300 0.009 0.000 2.466 106 Y HA 0.040 4.579 4.550 -0.018 0.000 0.272 106 Y C 2.251 178.122 175.900 -0.048 0.000 1.169 106 Y CA -0.232 57.854 58.100 -0.022 0.000 1.285 106 Y CB 0.432 38.876 38.460 -0.026 0.000 1.078 106 Y HN -0.197 nan 8.280 nan 0.000 0.523 107 Q N 0.376 120.224 119.800 0.079 0.000 2.084 107 Q HA -0.130 4.182 4.340 -0.047 0.000 0.202 107 Q C -0.589 175.423 176.000 0.020 0.000 0.978 107 Q CA 1.464 57.289 55.803 0.037 0.000 0.844 107 Q CB -1.679 27.070 28.738 0.019 0.000 0.898 107 Q HN 0.402 nan 8.270 nan 0.000 0.426 108 P HA -0.136 nan 4.420 nan 0.000 0.216 108 P C 1.523 178.829 177.300 0.009 0.000 1.150 108 P CA 0.825 63.925 63.100 0.000 0.000 0.837 108 P CB -0.088 31.600 31.700 -0.020 0.000 0.786 109 L N -1.913 119.323 121.223 0.021 0.000 2.109 109 L HA -0.044 4.267 4.340 -0.047 0.000 0.207 109 L C 2.102 178.975 176.870 0.005 0.000 1.086 109 L CA 1.823 56.672 54.840 0.016 0.000 0.760 109 L CB -0.960 41.104 42.059 0.007 0.000 0.910 109 L HN -0.155 nan 8.230 nan 0.000 0.437 110 M N -0.390 119.213 119.600 0.005 0.000 2.117 110 M HA -0.228 4.224 4.480 -0.047 0.000 0.262 110 M C 2.286 178.585 176.300 -0.002 0.000 1.065 110 M CA 1.591 56.878 55.300 -0.022 0.000 1.114 110 M CB -1.135 31.447 32.600 -0.030 0.000 1.361 110 M HN 0.311 nan 8.290 nan 0.000 0.408 111 K N 0.606 121.012 120.400 0.010 0.000 2.026 111 K HA -0.110 4.181 4.320 -0.047 0.000 0.208 111 K C 1.988 178.610 176.600 0.036 0.000 1.048 111 K CA 1.127 57.426 56.287 0.021 0.000 0.929 111 K CB -0.075 32.436 32.500 0.018 0.000 0.713 111 K HN 0.254 nan 8.250 nan 0.000 0.439 112 L N -0.364 120.880 121.223 0.034 0.000 2.201 112 L HA -0.045 4.267 4.340 -0.047 0.000 0.212 112 L C 2.107 179.002 176.870 0.042 0.000 1.105 112 L CA 1.067 55.935 54.840 0.047 0.000 0.775 112 L CB -0.203 41.880 42.059 0.039 0.000 0.913 112 L HN 0.335 nan 8.230 nan 0.000 0.440 113 G N -0.981 107.832 108.800 0.021 0.000 3.233 113 G HA2 0.013 3.944 3.960 -0.047 0.000 0.227 113 G HA3 0.013 3.944 3.960 -0.047 0.000 0.227 113 G C 0.469 175.378 174.900 0.016 0.000 1.175 113 G CA -0.206 44.895 45.100 0.001 0.000 0.781 113 G HN 0.155 nan 8.290 nan 0.000 0.542 114 T N 0.644 115.225 114.554 0.046 0.000 2.905 114 T HA 0.243 4.564 4.350 -0.047 0.000 0.299 114 T C -0.110 174.639 174.700 0.081 0.000 1.024 114 T CA 0.631 62.764 62.100 0.055 0.000 1.151 114 T CB 1.035 69.940 68.868 0.061 0.000 0.987 114 T HN 0.428 nan 8.240 nan 0.000 0.535 115 Q N 1.535 121.377 119.800 0.069 0.000 2.327 115 Q HA 0.276 4.588 4.340 -0.047 0.000 0.265 115 Q C -1.388 174.649 176.000 0.063 0.000 0.993 115 Q CA -0.568 55.286 55.803 0.085 0.000 0.885 115 Q CB 1.621 30.409 28.738 0.084 0.000 1.379 115 Q HN 0.613 nan 8.270 nan 0.000 0.408 116 T N 2.837 117.422 114.554 0.052 0.000 2.794 116 T HA 0.420 4.742 4.350 -0.047 0.000 0.296 116 T C -0.262 174.415 174.700 -0.039 0.000 0.949 116 T CA -0.345 61.759 62.100 0.008 0.000 1.101 116 T CB 0.469 69.341 68.868 0.006 0.000 0.905 116 T HN 0.394 nan 8.240 nan 0.000 0.516 117 V N 2.451 122.307 119.914 -0.097 0.000 2.555 117 V HA 0.586 4.678 4.120 -0.047 0.000 0.302 117 V C -2.703 173.229 176.094 -0.270 0.000 1.038 117 V CA -3.120 59.013 62.300 -0.278 0.000 0.887 117 V CB 0.950 32.667 31.823 -0.177 0.000 0.991 117 V HN 0.516 nan 8.190 nan 0.000 0.434 118 P HA 0.103 nan 4.420 nan 0.000 0.257 118 P C 1.152 178.363 177.300 -0.148 0.000 1.189 118 P CA 0.037 63.025 63.100 -0.187 0.000 0.780 118 P CB 0.160 31.772 31.700 -0.146 0.000 0.772 119 c N 1.919 120.455 118.600 -0.107 0.000 2.419 119 c HA -0.107 4.435 4.570 -0.047 0.000 0.281 119 c C 1.653 175.696 174.090 -0.077 0.000 1.336 119 c CA 0.805 57.069 56.329 -0.109 0.000 1.770 119 c CB -1.473 40.986 42.510 -0.086 0.000 1.929 119 c HN 0.556 nan 8.230 nan 0.000 0.509 120 N N 0.601 119.282 118.700 -0.031 0.000 2.383 120 N HA 0.028 4.739 4.740 -0.047 0.000 0.192 120 N C 0.638 176.191 175.510 0.072 0.000 1.141 120 N CA 0.266 53.325 53.050 0.013 0.000 0.851 120 N CB -0.561 37.942 38.487 0.028 0.000 0.976 120 N HN 0.668 nan 8.380 nan 0.000 0.465 121 K N 0.458 120.900 120.400 0.070 0.000 2.676 121 K HA 0.360 4.652 4.320 -0.047 0.000 0.205 121 K C -0.358 176.372 176.600 0.216 0.000 1.084 121 K CA -0.266 56.121 56.287 0.166 0.000 1.057 121 K CB 0.885 33.498 32.500 0.188 0.000 0.791 121 K HN 0.099 nan 8.250 nan 0.000 0.484 122 I N 2.051 122.694 120.570 0.121 0.000 2.395 122 I HA 0.121 4.263 4.170 -0.047 0.000 0.289 122 I C -0.562 175.673 176.117 0.197 0.000 1.023 122 I CA -0.843 60.525 61.300 0.112 0.000 1.350 122 I CB 0.862 38.736 38.000 -0.210 0.000 1.409 122 I HN -0.020 nan 8.210 nan 0.000 0.507 123 L N 8.344 129.764 121.223 0.328 0.000 2.298 123 L HA 0.508 4.820 4.340 -0.047 0.000 0.284 123 L C -0.664 176.411 176.870 0.341 0.000 1.013 123 L CA -0.092 54.907 54.840 0.265 0.000 0.824 123 L CB 0.793 43.029 42.059 0.296 0.000 1.221 123 L HN 0.425 nan 8.230 nan 0.000 0.418 124 L N 4.822 126.148 121.223 0.172 0.000 2.454 124 L HA 0.579 4.891 4.340 -0.047 0.000 0.256 124 L C -0.420 176.477 176.870 0.045 0.000 1.136 124 L CA -0.588 54.309 54.840 0.096 0.000 0.804 124 L CB 0.970 43.062 42.059 0.055 0.000 1.181 124 L HN 0.714 nan 8.230 nan 0.000 0.469 125 W N -0.408 120.835 121.300 -0.095 0.000 3.025 125 W HA 0.626 5.355 4.660 0.115 0.000 0.343 125 W C -1.610 174.804 176.519 -0.176 0.000 1.246 125 W CA -0.896 56.339 57.345 -0.182 0.000 1.178 125 W CB 1.544 30.938 29.460 -0.110 0.000 1.463 125 W HN 0.408 nan 8.180 nan 0.000 0.578 126 S N 1.067 116.909 115.700 0.236 0.000 2.689 126 S HA 0.463 4.905 4.470 -0.047 0.000 0.274 126 S C -0.226 174.538 174.600 0.272 0.000 1.176 126 S CA -0.471 57.834 58.200 0.174 0.000 1.014 126 S CB 0.691 63.911 63.200 0.033 0.000 1.071 126 S HN 0.633 nan 8.310 nan 0.000 0.478 127 R N 1.430 122.137 120.500 0.344 0.000 3.875 127 R HA -0.177 4.135 4.340 -0.047 0.000 0.321 127 R C -0.229 176.124 176.300 0.088 0.000 1.196 127 R CA 1.264 57.477 56.100 0.189 0.000 0.868 127 R CB -2.104 28.258 30.300 0.103 0.000 1.333 127 R HN 0.611 nan 8.270 nan 0.000 0.522 128 I N -1.148 119.453 120.570 0.053 0.000 2.772 128 I HA 0.141 4.283 4.170 -0.047 0.000 0.326 128 I C 1.113 176.928 176.117 -0.504 0.000 1.461 128 I CA -0.363 60.855 61.300 -0.137 0.000 0.815 128 I CB 0.281 38.261 38.000 -0.034 0.000 1.942 128 I HN 0.146 nan 8.210 nan 0.000 0.579 129 K N 0.417 120.265 120.400 -0.920 0.000 2.057 129 K HA -0.169 4.122 4.320 -0.047 0.000 0.207 129 K C 1.142 177.128 176.600 -1.023 0.000 1.049 129 K CA 2.187 57.482 56.287 -1.654 0.000 0.931 129 K CB 0.147 31.783 32.500 -1.440 0.000 0.714 129 K HN 0.388 nan 8.250 nan 0.000 0.440 130 D N 0.910 121.003 120.400 -0.512 0.000 2.104 130 D HA -0.188 4.424 4.640 -0.047 0.000 0.194 130 D C 1.835 178.041 176.300 -0.155 0.000 0.994 130 D CA 0.865 54.715 54.000 -0.250 0.000 0.830 130 D CB -0.155 40.570 40.800 -0.124 0.000 0.959 130 D HN 0.159 nan 8.370 nan 0.000 0.452 131 L N 0.460 121.605 121.223 -0.131 0.000 2.046 131 L HA -0.161 4.151 4.340 -0.047 0.000 0.208 131 L C 2.221 179.131 176.870 0.066 0.000 1.077 131 L CA 1.410 56.255 54.840 0.008 0.000 0.747 131 L CB -0.560 41.518 42.059 0.033 0.000 0.896 131 L HN -0.011 nan 8.230 nan 0.000 0.432 132 A N -0.730 122.030 122.820 -0.099 0.000 1.917 132 A HA -0.292 4.000 4.320 -0.047 0.000 0.219 132 A C 1.910 179.609 177.584 0.192 0.000 1.182 132 A CA 2.035 54.073 52.037 0.003 0.000 0.633 132 A CB -1.008 17.817 19.000 -0.293 0.000 0.819 132 A HN 0.653 nan 8.150 nan 0.000 0.448 133 H N -1.304 117.767 119.070 0.003 0.000 2.403 133 H HA -0.048 4.458 4.556 -0.084 0.000 0.298 133 H C 2.419 177.790 175.328 0.071 0.000 1.059 133 H CA 1.029 57.102 56.048 0.042 0.000 1.363 133 H CB 0.025 29.776 29.762 -0.018 0.000 1.410 133 H HN 0.613 nan 8.280 nan 0.000 0.528 134 Q N 0.313 120.230 119.800 0.195 0.000 2.084 134 Q HA -0.174 4.138 4.340 -0.047 0.000 0.202 134 Q C 1.964 178.059 176.000 0.157 0.000 0.978 134 Q CA 1.543 57.428 55.803 0.137 0.000 0.844 134 Q CB -0.178 28.625 28.738 0.109 0.000 0.898 134 Q HN 0.429 nan 8.270 nan 0.000 0.426 135 F N 1.711 121.722 119.950 0.101 0.000 2.043 135 F HA -0.285 4.208 4.527 -0.056 0.000 0.297 135 F C 2.541 178.395 175.800 0.091 0.000 1.121 135 F CA 1.999 60.070 58.000 0.117 0.000 1.199 135 F CB -0.428 38.738 39.000 0.276 0.000 0.968 135 F HN 0.108 nan 8.300 nan 0.000 0.478 136 T N -2.176 112.406 114.554 0.046 0.000 3.035 136 T HA -0.135 4.187 4.350 -0.047 0.000 0.268 136 T C 1.730 176.342 174.700 -0.146 0.000 1.109 136 T CA 0.820 62.850 62.100 -0.118 0.000 1.119 136 T CB -0.344 68.575 68.868 0.085 0.000 0.900 136 T HN 0.306 nan 8.240 nan 0.000 0.503 137 Q N 0.763 120.520 119.800 -0.071 0.000 2.224 137 Q HA 0.033 4.344 4.340 -0.047 0.000 0.203 137 Q C 2.545 178.475 176.000 -0.117 0.000 0.970 137 Q CA 0.787 56.546 55.803 -0.074 0.000 0.865 137 Q CB -0.675 28.053 28.738 -0.016 0.000 0.922 137 Q HN 0.533 nan 8.270 nan 0.000 0.445 138 V N 1.409 121.223 119.914 -0.166 0.000 2.237 138 V HA -0.231 3.861 4.120 -0.047 0.000 0.245 138 V C 1.590 177.588 176.094 -0.160 0.000 1.046 138 V CA 2.363 64.563 62.300 -0.167 0.000 1.007 138 V CB -0.293 31.405 31.823 -0.207 0.000 0.638 138 V HN 0.573 nan 8.190 nan 0.000 0.445 139 Q N -1.511 118.168 119.800 -0.200 0.000 2.063 139 Q HA 0.337 4.649 4.340 -0.047 0.000 0.258 139 Q C -0.200 175.717 176.000 -0.138 0.000 0.855 139 Q CA -0.575 55.141 55.803 -0.146 0.000 1.057 139 Q CB 0.301 28.970 28.738 -0.116 0.000 1.267 139 Q HN 0.464 nan 8.270 nan 0.000 0.419 140 R N 0.757 121.153 120.500 -0.174 0.000 3.158 140 R HA -0.203 4.109 4.340 -0.047 0.000 0.244 140 R C -0.099 176.155 176.300 -0.076 0.000 0.900 140 R CA 0.979 56.983 56.100 -0.160 0.000 0.618 140 R CB -1.712 28.507 30.300 -0.135 0.000 1.061 140 R HN 0.402 nan 8.270 nan 0.000 0.471 141 D N -0.220 120.083 120.400 -0.162 0.000 2.269 141 D HA 0.033 4.645 4.640 -0.047 0.000 0.208 141 D C 0.734 177.101 176.300 0.112 0.000 0.963 141 D CA 1.407 55.367 54.000 -0.066 0.000 0.864 141 D CB 0.256 40.925 40.800 -0.219 0.000 0.936 141 D HN 0.427 nan 8.370 nan 0.000 0.505 142 M N -1.863 117.821 119.600 0.139 0.000 3.084 142 M HA 0.301 4.753 4.480 -0.047 0.000 0.273 142 M C -1.535 174.988 176.300 0.371 0.000 1.242 142 M CA -0.650 54.859 55.300 0.347 0.000 0.819 142 M CB 2.303 35.158 32.600 0.425 0.000 1.625 142 M HN -0.344 nan 8.290 nan 0.000 0.493 143 F N 0.319 120.434 119.950 0.275 0.000 2.529 143 F HA 0.563 5.051 4.527 -0.065 0.000 0.320 143 F C 0.467 176.545 175.800 0.464 0.000 1.118 143 F CA -0.558 57.642 58.000 0.333 0.000 0.915 143 F CB 2.237 41.450 39.000 0.355 0.000 1.161 143 F HN 0.540 nan 8.300 nan 0.000 0.445 144 T N 0.251 115.138 114.554 0.556 0.000 2.897 144 T HA 0.258 4.579 4.350 -0.047 0.000 0.278 144 T C 0.776 175.587 174.700 0.185 0.000 0.981 144 T CA -0.747 61.678 62.100 0.541 0.000 0.973 144 T CB 1.252 70.501 68.868 0.634 0.000 1.092 144 T HN 0.561 nan 8.240 nan 0.000 0.543 145 L N 0.441 121.508 121.223 -0.261 0.000 2.131 145 L HA 0.079 4.391 4.340 -0.047 0.000 0.210 145 L C 2.072 178.897 176.870 -0.075 0.000 1.092 145 L CA 1.847 56.234 54.840 -0.756 0.000 0.759 145 L CB -1.193 40.499 42.059 -0.610 0.000 0.903 145 L HN 0.772 nan 8.230 nan 0.000 0.435 146 E N -0.458 119.863 120.200 0.202 0.000 2.482 146 E HA -0.075 4.247 4.350 -0.047 0.000 0.196 146 E C 1.343 178.066 176.600 0.205 0.000 1.047 146 E CA 0.611 57.162 56.400 0.253 0.000 0.869 146 E CB -0.168 29.673 29.700 0.236 0.000 0.836 146 E HN 0.529 nan 8.360 nan 0.000 0.520 147 D N 0.183 120.692 120.400 0.181 0.000 2.349 147 D HA -0.031 4.581 4.640 -0.047 0.000 0.215 147 D C 0.646 177.115 176.300 0.282 0.000 1.016 147 D CA 0.512 54.632 54.000 0.199 0.000 0.870 147 D CB 0.081 40.924 40.800 0.071 0.000 0.917 147 D HN 0.229 nan 8.370 nan 0.000 0.524 148 T N -1.321 113.343 114.554 0.183 0.000 2.874 148 T HA 0.172 4.494 4.350 -0.047 0.000 0.281 148 T C 1.358 175.862 174.700 -0.326 0.000 0.994 148 T CA -0.796 61.336 62.100 0.052 0.000 1.015 148 T CB 1.801 70.689 68.868 0.034 0.000 1.028 148 T HN -0.165 nan 8.240 nan 0.000 0.523 149 L N 1.365 122.179 121.223 -0.681 0.000 1.989 149 L HA 0.037 4.349 4.340 -0.047 0.000 0.211 149 L C 2.376 179.047 176.870 -0.332 0.000 1.071 149 L CA 1.604 55.824 54.840 -1.033 0.000 0.749 149 L CB -1.158 40.491 42.059 -0.683 0.000 0.890 149 L HN 0.825 nan 8.230 nan 0.000 0.431 150 L N -0.579 120.555 121.223 -0.149 0.000 2.012 150 L HA -0.152 4.160 4.340 -0.047 0.000 0.210 150 L C 2.543 179.491 176.870 0.131 0.000 1.073 150 L CA 1.446 56.292 54.840 0.010 0.000 0.748 150 L CB -1.472 40.569 42.059 -0.030 0.000 0.891 150 L HN 0.507 nan 8.230 nan 0.000 0.431 151 G N -1.384 107.483 108.800 0.112 0.000 2.432 151 G HA2 -0.332 3.600 3.960 -0.047 0.000 0.219 151 G HA3 -0.332 3.600 3.960 -0.047 0.000 0.219 151 G C 1.491 176.606 174.900 0.359 0.000 1.135 151 G CA 0.624 45.909 45.100 0.309 0.000 0.767 151 G HN 0.381 nan 8.290 nan 0.000 0.550 152 Y N 0.965 121.311 120.300 0.075 0.000 2.263 152 Y HA 0.093 4.609 4.550 -0.057 0.000 0.292 152 Y C 2.523 178.471 175.900 0.079 0.000 1.130 152 Y CA 0.944 59.091 58.100 0.078 0.000 1.179 152 Y CB -0.066 38.407 38.460 0.022 0.000 0.998 152 Y HN 0.089 nan 8.280 nan 0.000 0.532 153 L N -0.378 120.919 121.223 0.124 0.000 2.046 153 L HA -0.212 4.100 4.340 -0.047 0.000 0.208 153 L C 2.504 179.344 176.870 -0.049 0.000 1.077 153 L CA 1.458 56.311 54.840 0.021 0.000 0.747 153 L CB -0.720 41.394 42.059 0.091 0.000 0.896 153 L HN 0.354 nan 8.230 nan 0.000 0.432 154 A N -1.853 120.980 122.820 0.023 0.000 2.220 154 A HA -0.011 4.280 4.320 -0.047 0.000 0.211 154 A C 0.564 178.434 177.584 0.478 0.000 1.176 154 A CA -0.224 51.835 52.037 0.037 0.000 0.834 154 A CB -0.176 18.509 19.000 -0.524 0.000 0.868 154 A HN 0.232 nan 8.150 nan 0.000 0.488 155 D N 1.461 122.148 120.400 0.478 0.000 2.531 155 D HA 0.140 4.752 4.640 -0.047 0.000 0.239 155 D C -0.116 176.365 176.300 0.301 0.000 1.144 155 D CA 1.069 55.356 54.000 0.478 0.000 0.869 155 D CB 0.137 41.116 40.800 0.298 0.000 1.160 155 D HN 0.262 nan 8.370 nan 0.000 0.484 156 D N 1.302 121.879 120.400 0.296 0.000 3.079 156 D HA -0.204 4.408 4.640 -0.047 0.000 0.214 156 D C -0.253 176.193 176.300 0.243 0.000 1.145 156 D CA 0.646 54.770 54.000 0.207 0.000 0.958 156 D CB -1.284 39.593 40.800 0.128 0.000 1.117 156 D HN 0.374 nan 8.370 nan 0.000 0.416 157 L N -0.141 121.309 121.223 0.378 0.000 2.330 157 L HA 0.575 4.887 4.340 -0.047 0.000 0.271 157 L C 0.686 177.831 176.870 0.459 0.000 1.013 157 L CA -0.419 54.674 54.840 0.423 0.000 0.816 157 L CB 2.079 44.444 42.059 0.510 0.000 1.287 157 L HN -0.236 nan 8.230 nan 0.000 0.435 158 T N 0.161 114.875 114.554 0.266 0.000 2.887 158 T HA 0.669 4.991 4.350 -0.047 0.000 0.288 158 T C -1.480 173.134 174.700 -0.143 0.000 1.021 158 T CA -0.455 61.631 62.100 -0.024 0.000 1.000 158 T CB 1.437 70.261 68.868 -0.074 0.000 1.034 158 T HN 0.637 nan 8.240 nan 0.000 0.467 159 W N 0.835 121.775 121.300 -0.600 0.000 3.479 159 W HA 0.634 5.248 4.660 -0.076 0.000 0.304 159 W C -1.290 174.818 176.519 -0.685 0.000 1.243 159 W CA -1.275 55.507 57.345 -0.939 0.000 1.202 159 W CB 0.050 28.469 29.460 -1.736 0.000 1.346 159 W HN 0.985 nan 8.180 nan 0.000 0.539 160 c N 1.368 119.745 118.600 -0.372 0.000 3.311 160 c HA 1.035 5.577 4.570 -0.047 0.000 0.325 160 c C 0.422 174.629 174.090 0.194 0.000 1.352 160 c CA 0.105 56.339 56.329 -0.159 0.000 1.308 160 c CB 1.520 43.896 42.510 -0.223 0.000 1.619 160 c HN 1.466 nan 8.230 nan 0.000 0.469 161 G N 0.026 109.036 108.800 0.349 0.000 3.122 161 G HA2 0.833 4.765 3.960 -0.047 0.000 0.180 161 G HA3 0.833 4.765 3.960 -0.047 0.000 0.180 161 G C -1.296 173.698 174.900 0.157 0.000 1.279 161 G CA -0.521 44.739 45.100 0.267 0.000 0.987 161 G HN 0.949 nan 8.290 nan 0.000 0.589 162 E N -0.943 119.331 120.200 0.123 0.000 2.331 162 E HA 0.309 4.631 4.350 -0.047 0.000 0.275 162 E C -1.677 175.006 176.600 0.137 0.000 0.895 162 E CA -0.766 55.703 56.400 0.114 0.000 0.753 162 E CB 2.814 32.567 29.700 0.089 0.000 1.216 162 E HN 0.242 nan 8.360 nan 0.000 0.434 163 F N 2.454 122.402 119.950 -0.003 0.000 2.563 163 F HA 0.013 4.511 4.527 -0.048 0.000 0.363 163 F C 0.748 176.569 175.800 0.035 0.000 1.123 163 F CA 0.570 58.596 58.000 0.044 0.000 1.307 163 F CB 0.206 39.274 39.000 0.113 0.000 1.115 163 F HN 0.562 nan 8.300 nan 0.000 0.592 164 D N 2.262 122.281 120.400 -0.636 0.000 2.983 164 D HA -0.218 4.393 4.640 -0.047 0.000 0.225 164 D C -0.532 175.649 176.300 -0.199 0.000 1.174 164 D CA 1.459 55.156 54.000 -0.505 0.000 0.831 164 D CB -1.377 39.135 40.800 -0.480 0.000 1.104 164 D HN 0.553 nan 8.370 nan 0.000 0.421 165 T N -1.526 112.952 114.554 -0.125 0.000 3.041 165 T HA 0.374 4.696 4.350 -0.047 0.000 0.321 165 T C 0.625 175.299 174.700 -0.044 0.000 1.184 165 T CA -0.090 61.976 62.100 -0.057 0.000 1.050 165 T CB 1.650 70.510 68.868 -0.013 0.000 1.159 165 T HN -0.119 nan 8.240 nan 0.000 0.469 166 S N 1.467 117.145 115.700 -0.035 0.000 2.634 166 S HA 0.248 4.690 4.470 -0.047 0.000 0.221 166 S C 0.400 175.000 174.600 -0.000 0.000 0.952 166 S CA -0.401 57.777 58.200 -0.037 0.000 0.930 166 S CB -0.314 62.859 63.200 -0.045 0.000 0.780 166 S HN 0.490 nan 8.310 nan 0.000 0.498 167 K N 1.328 121.745 120.400 0.028 0.000 2.326 167 K HA 0.345 4.637 4.320 -0.047 0.000 0.275 167 K C -0.226 176.418 176.600 0.072 0.000 1.018 167 K CA -0.234 56.093 56.287 0.066 0.000 0.962 167 K CB 0.641 33.185 32.500 0.074 0.000 0.953 167 K HN 0.323 nan 8.250 nan 0.000 0.475 168 I N 2.535 123.156 120.570 0.084 0.000 2.529 168 I HA -0.063 4.079 4.170 -0.047 0.000 0.284 168 I C 0.600 176.656 176.117 -0.102 0.000 1.082 168 I CA -0.174 61.126 61.300 -0.001 0.000 1.406 168 I CB 0.486 38.403 38.000 -0.139 0.000 1.405 168 I HN 0.518 nan 8.210 nan 0.000 0.548 169 N N 5.901 124.547 118.700 -0.090 0.000 2.469 169 N HA 0.103 4.815 4.740 -0.047 0.000 0.239 169 N C -0.031 175.411 175.510 -0.113 0.000 1.053 169 N CA 0.092 53.126 53.050 -0.027 0.000 0.937 169 N CB 0.355 38.888 38.487 0.077 0.000 1.163 169 N HN 0.406 nan 8.380 nan 0.000 0.509 170 Y N 0.974 121.327 120.300 0.089 0.000 2.490 170 Y HA 0.108 4.630 4.550 -0.047 0.000 0.281 170 Y C 1.850 177.784 175.900 0.057 0.000 1.174 170 Y CA 0.125 58.267 58.100 0.070 0.000 1.295 170 Y CB 0.646 39.148 38.460 0.070 0.000 1.062 170 Y HN 0.465 nan 8.280 nan 0.000 0.522 171 Q N -0.129 119.775 119.800 0.173 0.000 2.226 171 Q HA 0.113 4.425 4.340 -0.047 0.000 0.199 171 Q C 0.675 176.737 176.000 0.103 0.000 0.945 171 Q CA 0.929 56.803 55.803 0.118 0.000 0.861 171 Q CB 0.421 29.203 28.738 0.073 0.000 0.953 171 Q HN 0.366 nan 8.270 nan 0.000 0.490 172 S N -1.390 114.389 115.700 0.132 0.000 2.565 172 S HA 0.603 5.045 4.470 -0.047 0.000 0.269 172 S C -0.940 173.803 174.600 0.239 0.000 1.153 172 S CA -0.949 57.356 58.200 0.175 0.000 0.835 172 S CB 1.639 64.952 63.200 0.188 0.000 1.122 172 S HN 0.170 nan 8.310 nan 0.000 0.462 173 c N 1.676 120.356 118.600 0.133 0.000 2.898 173 c HA 0.747 5.288 4.570 -0.047 0.000 0.304 173 c C -2.732 171.262 174.090 -0.160 0.000 1.237 173 c CA -1.355 54.915 56.329 -0.098 0.000 1.529 173 c CB 1.628 44.019 42.510 -0.199 0.000 2.021 173 c HN 0.768 nan 8.230 nan 0.000 0.474 174 P HA 0.060 nan 4.420 nan 0.000 0.262 174 P C -0.825 176.397 177.300 -0.131 0.000 1.182 174 P CA 0.588 63.439 63.100 -0.414 0.000 0.761 174 P CB 0.278 31.568 31.700 -0.683 0.000 0.795 175 D N 3.165 123.555 120.400 -0.015 0.000 2.350 175 D HA 0.007 4.619 4.640 -0.047 0.000 0.249 175 D C 1.119 177.421 176.300 0.004 0.000 1.119 175 D CA -0.501 53.499 54.000 -0.001 0.000 0.886 175 D CB 0.375 41.160 40.800 -0.025 0.000 1.195 175 D HN 0.440 nan 8.370 nan 0.000 0.437 176 W N 4.706 125.968 121.300 -0.064 0.000 2.392 176 W HA -0.075 4.579 4.660 -0.011 0.000 0.279 176 W C 0.942 177.440 176.519 -0.034 0.000 1.225 176 W CA 0.206 57.516 57.345 -0.059 0.000 1.233 176 W CB -0.381 29.048 29.460 -0.052 0.000 1.122 176 W HN 0.413 nan 8.180 nan 0.000 0.561 177 R N 0.686 120.785 120.500 -0.668 0.000 2.074 177 R HA -0.002 4.310 4.340 -0.047 0.000 0.218 177 R C 2.409 178.549 176.300 -0.268 0.000 1.137 177 R CA 1.047 56.772 56.100 -0.625 0.000 0.998 177 R CB -0.177 29.633 30.300 -0.817 0.000 0.895 177 R HN -0.128 nan 8.270 nan 0.000 0.442 178 K N 0.369 120.652 120.400 -0.195 0.000 2.097 178 K HA -0.098 4.194 4.320 -0.047 0.000 0.206 178 K C 1.271 177.868 176.600 -0.006 0.000 1.049 178 K CA 1.604 57.843 56.287 -0.079 0.000 0.933 178 K CB 0.083 32.560 32.500 -0.039 0.000 0.717 178 K HN 0.171 nan 8.250 nan 0.000 0.442 179 D N -1.469 118.940 120.400 0.015 0.000 2.805 179 D HA 0.120 4.731 4.640 -0.047 0.000 0.271 179 D C 0.344 176.676 176.300 0.054 0.000 1.166 179 D CA 1.002 55.059 54.000 0.095 0.000 1.004 179 D CB 0.377 41.261 40.800 0.140 0.000 1.136 179 D HN 0.328 nan 8.370 nan 0.000 0.444 180 c N -0.628 117.974 118.600 0.003 0.000 3.292 180 c HA 0.490 5.032 4.570 -0.047 0.000 0.368 180 c C 1.106 175.219 174.090 0.039 0.000 1.141 180 c CA -0.441 55.893 56.329 0.008 0.000 1.194 180 c CB 1.038 43.531 42.510 -0.027 0.000 1.533 180 c HN 0.261 nan 8.230 nan 0.000 0.532 181 S N 0.174 115.922 115.700 0.081 0.000 2.486 181 S HA 0.034 4.476 4.470 -0.047 0.000 0.220 181 S C 0.508 175.146 174.600 0.063 0.000 1.011 181 S CA 0.381 58.667 58.200 0.144 0.000 0.921 181 S CB -0.411 62.903 63.200 0.189 0.000 0.785 181 S HN 0.822 nan 8.310 nan 0.000 0.517 182 N N 4.299 123.016 118.700 0.027 0.000 2.878 182 N HA 0.118 4.829 4.740 -0.047 0.000 0.282 182 N C -0.409 175.099 175.510 -0.003 0.000 1.284 182 N CA 0.003 53.063 53.050 0.018 0.000 1.053 182 N CB -0.431 38.065 38.487 0.016 0.000 1.382 182 N HN 0.729 nan 8.380 nan 0.000 0.529 183 N N -0.735 117.944 118.700 -0.034 0.000 2.482 183 N HA 0.310 5.022 4.740 -0.047 0.000 0.279 183 N C -2.265 173.202 175.510 -0.072 0.000 1.182 183 N CA -1.426 51.561 53.050 -0.105 0.000 0.969 183 N CB 1.735 40.100 38.487 -0.203 0.000 1.201 183 N HN -0.262 nan 8.380 nan 0.000 0.523 184 P HA -0.153 nan 4.420 nan 0.000 0.216 184 P C 1.623 178.834 177.300 -0.149 0.000 1.153 184 P CA 0.978 64.064 63.100 -0.023 0.000 0.858 184 P CB 0.225 31.766 31.700 -0.266 0.000 0.789 185 V N -0.664 118.866 119.914 -0.642 0.000 2.307 185 V HA -0.196 3.896 4.120 -0.047 0.000 0.245 185 V C 2.414 178.475 176.094 -0.055 0.000 1.045 185 V CA 2.311 64.206 62.300 -0.675 0.000 1.024 185 V CB -1.398 29.992 31.823 -0.720 0.000 0.651 185 V HN 0.141 nan 8.190 nan 0.000 0.449 186 S N -0.091 115.577 115.700 -0.054 0.000 2.368 186 S HA -0.152 4.290 4.470 -0.047 0.000 0.225 186 S C 2.025 176.643 174.600 0.030 0.000 1.030 186 S CA 1.474 59.671 58.200 -0.005 0.000 0.999 186 S CB -0.180 62.992 63.200 -0.047 0.000 0.844 186 S HN 0.368 nan 8.310 nan 0.000 0.459 187 V N 1.479 121.429 119.914 0.060 0.000 2.343 187 V HA -0.169 3.923 4.120 -0.047 0.000 0.247 187 V C 1.864 177.941 176.094 -0.030 0.000 1.051 187 V CA 1.857 64.213 62.300 0.093 0.000 1.036 187 V CB -0.783 31.174 31.823 0.224 0.000 0.654 187 V HN 0.524 nan 8.190 nan 0.000 0.451 188 F N -0.068 119.698 119.950 -0.307 0.000 2.069 188 F HA -0.222 4.268 4.527 -0.062 0.000 0.298 188 F C 2.057 177.555 175.800 -0.504 0.000 1.113 188 F CA 1.823 59.336 58.000 -0.813 0.000 1.214 188 F CB -0.439 38.133 39.000 -0.712 0.000 0.978 188 F HN 0.151 nan 8.300 nan 0.000 0.474 189 W N 0.900 122.148 121.300 -0.086 0.000 2.388 189 W HA -0.088 4.471 4.660 -0.168 0.000 0.294 189 W C 2.662 179.029 176.519 -0.253 0.000 1.212 189 W CA 1.266 58.514 57.345 -0.162 0.000 1.271 189 W CB -0.398 29.063 29.460 0.001 0.000 1.126 189 W HN -0.053 nan 8.180 nan 0.000 0.535 190 K N -0.048 120.347 120.400 -0.008 0.000 2.026 190 K HA -0.175 4.117 4.320 -0.047 0.000 0.208 190 K C 1.841 178.373 176.600 -0.113 0.000 1.048 190 K CA 2.133 58.384 56.287 -0.060 0.000 0.929 190 K CB -0.401 32.064 32.500 -0.058 0.000 0.713 190 K HN -0.015 nan 8.250 nan 0.000 0.439 191 T N 1.034 115.469 114.554 -0.199 0.000 2.674 191 T HA -0.143 4.178 4.350 -0.047 0.000 0.265 191 T C 1.901 176.447 174.700 -0.257 0.000 1.039 191 T CA 1.823 63.792 62.100 -0.217 0.000 1.150 191 T CB -0.440 68.271 68.868 -0.262 0.000 0.864 191 T HN 0.290 nan 8.240 nan 0.000 0.427 192 V N 0.554 120.195 119.914 -0.455 0.000 2.427 192 V HA -0.110 3.982 4.120 -0.047 0.000 0.248 192 V C 2.361 178.391 176.094 -0.107 0.000 1.051 192 V CA 1.888 63.964 62.300 -0.373 0.000 1.048 192 V CB -1.223 30.192 31.823 -0.681 0.000 0.666 192 V HN 0.341 nan 8.190 nan 0.000 0.456 193 S N 0.091 115.765 115.700 -0.044 0.000 2.382 193 S HA -0.136 4.306 4.470 -0.047 0.000 0.228 193 S C 2.066 176.712 174.600 0.076 0.000 1.027 193 S CA 1.883 60.118 58.200 0.060 0.000 0.991 193 S CB -0.472 62.747 63.200 0.031 0.000 0.823 193 S HN 0.700 nan 8.310 nan 0.000 0.469 194 R N 1.174 121.679 120.500 0.009 0.000 2.062 194 R HA 0.030 4.341 4.340 -0.047 0.000 0.231 194 R C 2.433 178.747 176.300 0.024 0.000 1.136 194 R CA 1.136 57.239 56.100 0.006 0.000 0.948 194 R CB -0.119 30.167 30.300 -0.024 0.000 0.845 194 R HN 0.257 nan 8.270 nan 0.000 0.430 195 R N -0.670 119.839 120.500 0.015 0.000 2.127 195 R HA -0.162 4.150 4.340 -0.047 0.000 0.238 195 R C 2.138 178.496 176.300 0.097 0.000 1.134 195 R CA 1.582 57.699 56.100 0.029 0.000 0.975 195 R CB -0.388 29.911 30.300 -0.000 0.000 0.865 195 R HN 0.218 nan 8.270 nan 0.000 0.447 196 F N 1.194 121.125 119.950 -0.032 0.000 2.146 196 F HA -0.084 4.474 4.527 0.052 0.000 0.298 196 F C 2.295 178.098 175.800 0.005 0.000 1.096 196 F CA 1.131 59.131 58.000 -0.000 0.000 1.275 196 F CB -0.512 38.506 39.000 0.029 0.000 1.008 196 F HN -0.018 nan 8.300 nan 0.000 0.480 197 A N 0.055 122.905 122.820 0.050 0.000 1.908 197 A HA -0.234 4.058 4.320 -0.047 0.000 0.218 197 A C 2.090 179.620 177.584 -0.089 0.000 1.181 197 A CA 1.974 53.980 52.037 -0.051 0.000 0.627 197 A CB -0.920 18.080 19.000 -0.001 0.000 0.818 197 A HN 0.548 nan 8.150 nan 0.000 0.445 198 E N -0.388 119.781 120.200 -0.052 0.000 2.268 198 E HA -0.040 4.282 4.350 -0.047 0.000 0.195 198 E C 1.955 178.510 176.600 -0.076 0.000 0.995 198 E CA 0.712 57.081 56.400 -0.052 0.000 0.836 198 E CB -0.220 29.462 29.700 -0.029 0.000 0.763 198 E HN 0.638 nan 8.360 nan 0.000 0.491 199 A N 1.167 123.922 122.820 -0.109 0.000 2.169 199 A HA 0.272 4.563 4.320 -0.047 0.000 0.212 199 A C 1.204 178.685 177.584 -0.171 0.000 1.153 199 A CA 0.367 52.327 52.037 -0.128 0.000 0.756 199 A CB 0.021 18.948 19.000 -0.121 0.000 0.813 199 A HN 0.201 nan 8.150 nan 0.000 0.471 200 A N -0.517 122.184 122.820 -0.198 0.000 2.371 200 A HA 0.524 4.816 4.320 -0.047 0.000 0.257 200 A C 0.350 177.867 177.584 -0.111 0.000 1.089 200 A CA 0.214 52.141 52.037 -0.183 0.000 0.794 200 A CB -0.247 18.635 19.000 -0.195 0.000 1.029 200 A HN 1.354 nan 8.150 nan 0.000 0.488 201 c N 0.543 119.088 118.600 -0.091 0.000 3.236 201 c HA 0.868 5.410 4.570 -0.047 0.000 0.312 201 c C -0.031 174.029 174.090 -0.050 0.000 1.374 201 c CA -0.094 56.198 56.329 -0.062 0.000 1.455 201 c CB 0.894 43.373 42.510 -0.051 0.000 1.834 201 c HN 1.080 nan 8.230 nan 0.000 0.460 202 D N 0.288 120.664 120.400 -0.040 0.000 3.955 202 D HA -0.202 4.410 4.640 -0.047 0.000 0.142 202 D C -0.265 176.004 176.300 -0.053 0.000 0.877 202 D CA 1.611 55.592 54.000 -0.031 0.000 1.100 202 D CB -1.422 39.372 40.800 -0.009 0.000 0.533 202 D HN 0.956 nan 8.370 nan 0.000 0.546 203 V N 1.432 121.316 119.914 -0.051 0.000 2.383 203 V HA 0.468 4.559 4.120 -0.047 0.000 0.275 203 V C 0.383 176.374 176.094 -0.172 0.000 1.036 203 V CA -0.600 61.616 62.300 -0.140 0.000 0.889 203 V CB 1.446 33.183 31.823 -0.143 0.000 0.985 203 V HN 0.318 nan 8.190 nan 0.000 0.459 204 V N 5.016 124.789 119.914 -0.236 0.000 2.472 204 V HA 0.483 4.575 4.120 -0.047 0.000 0.290 204 V C -0.447 175.427 176.094 -0.366 0.000 1.037 204 V CA -0.701 61.492 62.300 -0.179 0.000 0.908 204 V CB 1.508 33.268 31.823 -0.105 0.000 0.985 204 V HN 0.921 nan 8.190 nan 0.000 0.454 205 H N 1.747 120.683 119.070 -0.224 0.000 2.529 205 H HA 0.779 5.304 4.556 -0.052 0.000 0.348 205 H C -0.629 174.459 175.328 -0.400 0.000 1.152 205 H CA -0.606 55.161 56.048 -0.468 0.000 1.202 205 H CB 2.041 31.297 29.762 -0.844 0.000 1.562 205 H HN 0.492 nan 8.280 nan 0.000 0.515 206 V N 3.731 123.421 119.914 -0.373 0.000 2.623 206 V HA 0.352 4.444 4.120 -0.047 0.000 0.304 206 V C -0.905 175.002 176.094 -0.312 0.000 1.054 206 V CA -0.683 61.410 62.300 -0.344 0.000 0.882 206 V CB 1.486 32.994 31.823 -0.525 0.000 1.002 206 V HN 0.754 nan 8.190 nan 0.000 0.424 207 M N 6.872 126.370 119.600 -0.169 0.000 2.188 207 M HA 0.555 5.006 4.480 -0.047 0.000 0.357 207 M C -1.147 175.135 176.300 -0.030 0.000 1.204 207 M CA -0.150 55.129 55.300 -0.035 0.000 1.095 207 M CB 1.117 33.745 32.600 0.047 0.000 1.604 207 M HN 0.524 nan 8.290 nan 0.000 0.464 208 L N 1.985 123.204 121.223 -0.007 0.000 2.370 208 L HA 0.439 4.751 4.340 -0.047 0.000 0.266 208 L C -0.507 176.376 176.870 0.021 0.000 1.002 208 L CA -1.024 53.822 54.840 0.011 0.000 0.818 208 L CB 1.956 44.035 42.059 0.032 0.000 1.325 208 L HN 0.488 nan 8.230 nan 0.000 0.418 209 D N 1.309 121.726 120.400 0.028 0.000 2.393 209 D HA 0.151 4.763 4.640 -0.047 0.000 0.232 209 D C 1.108 177.400 176.300 -0.013 0.000 1.192 209 D CA -0.065 53.941 54.000 0.009 0.000 0.882 209 D CB 1.711 42.523 40.800 0.020 0.000 1.038 209 D HN 0.668 nan 8.370 nan 0.000 0.499 210 G N 2.213 110.980 108.800 -0.054 0.000 2.708 210 G HA2 -0.172 3.760 3.960 -0.047 0.000 0.210 210 G HA3 -0.172 3.760 3.960 -0.047 0.000 0.210 210 G C 1.103 175.933 174.900 -0.116 0.000 1.141 210 G CA 0.769 45.791 45.100 -0.130 0.000 0.788 210 G HN 0.492 nan 8.290 nan 0.000 0.531 211 S N -0.765 114.900 115.700 -0.059 0.000 2.539 211 S HA 0.367 4.809 4.470 -0.047 0.000 0.221 211 S C 0.845 175.436 174.600 -0.015 0.000 0.987 211 S CA -0.647 57.531 58.200 -0.037 0.000 0.929 211 S CB 0.653 63.842 63.200 -0.019 0.000 0.832 211 S HN 0.058 nan 8.310 nan 0.000 0.492 212 R N 1.781 122.276 120.500 -0.008 0.000 2.582 212 R HA 0.334 4.645 4.340 -0.047 0.000 0.271 212 R C 1.480 177.782 176.300 0.003 0.000 1.078 212 R CA -0.030 56.073 56.100 0.005 0.000 1.127 212 R CB 0.623 30.932 30.300 0.016 0.000 1.038 212 R HN 0.320 nan 8.270 nan 0.000 0.500 213 S N 1.542 117.245 115.700 0.006 0.000 2.380 213 S HA -0.154 4.287 4.470 -0.047 0.000 0.229 213 S C 0.068 174.674 174.600 0.009 0.000 1.043 213 S CA 1.587 59.790 58.200 0.006 0.000 1.038 213 S CB 0.190 63.393 63.200 0.005 0.000 0.872 213 S HN 0.421 nan 8.310 nan 0.000 0.456 214 K N 0.548 120.954 120.400 0.009 0.000 2.572 214 K HA 0.390 4.682 4.320 -0.047 0.000 0.244 214 K C 0.296 176.914 176.600 0.031 0.000 0.965 214 K CA -0.208 56.087 56.287 0.014 0.000 0.943 214 K CB 1.281 33.770 32.500 -0.018 0.000 1.154 214 K HN 0.188 nan 8.250 nan 0.000 0.447 215 I N 1.556 122.163 120.570 0.061 0.000 2.226 215 I HA -0.179 3.963 4.170 -0.047 0.000 0.245 215 I C 0.788 177.004 176.117 0.166 0.000 1.100 215 I CA 1.274 62.623 61.300 0.083 0.000 1.374 215 I CB 0.059 38.101 38.000 0.068 0.000 1.057 215 I HN 0.422 nan 8.210 nan 0.000 0.413 216 F N 1.820 121.806 119.950 0.060 0.000 2.415 216 F HA 0.399 4.893 4.527 -0.055 0.000 0.348 216 F C -0.499 175.349 175.800 0.080 0.000 1.119 216 F CA -1.139 56.923 58.000 0.103 0.000 1.069 216 F CB 0.655 39.717 39.000 0.103 0.000 1.124 216 F HN -0.165 nan 8.300 nan 0.000 0.472 217 D N 5.665 125.659 120.400 -0.677 0.000 2.481 217 D HA 0.227 4.838 4.640 -0.047 0.000 0.246 217 D C 0.434 176.240 176.300 -0.823 0.000 1.109 217 D CA -0.322 53.340 54.000 -0.562 0.000 0.845 217 D CB 1.657 42.331 40.800 -0.210 0.000 1.160 217 D HN 0.687 nan 8.370 nan 0.000 0.534 218 K N 1.596 121.569 120.400 -0.711 0.000 2.280 218 K HA -0.080 4.212 4.320 -0.047 0.000 0.202 218 K C 0.361 176.840 176.600 -0.201 0.000 1.047 218 K CA 0.864 56.894 56.287 -0.427 0.000 0.942 218 K CB 0.390 32.800 32.500 -0.150 0.000 0.739 218 K HN 0.393 nan 8.250 nan 0.000 0.457 219 D N 0.452 120.759 120.400 -0.154 0.000 2.339 219 D HA -0.029 4.583 4.640 -0.047 0.000 0.217 219 D C 0.617 176.885 176.300 -0.052 0.000 1.050 219 D CA 0.252 54.224 54.000 -0.047 0.000 0.856 219 D CB 0.214 41.033 40.800 0.031 0.000 0.922 219 D HN 0.139 nan 8.370 nan 0.000 0.518 220 S N -0.791 114.846 115.700 -0.105 0.000 2.624 220 S HA 0.130 4.572 4.470 -0.047 0.000 0.263 220 S C 1.503 176.036 174.600 -0.112 0.000 1.287 220 S CA -0.352 57.796 58.200 -0.087 0.000 0.990 220 S CB 1.416 64.594 63.200 -0.036 0.000 0.950 220 S HN -0.062 nan 8.310 nan 0.000 0.561 221 T N 0.834 115.303 114.554 -0.141 0.000 2.788 221 T HA -0.072 4.250 4.350 -0.047 0.000 0.268 221 T C 1.239 175.900 174.700 -0.065 0.000 1.044 221 T CA 1.573 63.589 62.100 -0.139 0.000 1.139 221 T CB -0.635 68.120 68.868 -0.188 0.000 0.867 221 T HN 0.602 nan 8.240 nan 0.000 0.454 222 F N 2.339 122.198 119.950 -0.152 0.000 2.069 222 F HA -0.009 4.471 4.527 -0.077 0.000 0.298 222 F C 2.394 178.212 175.800 0.030 0.000 1.113 222 F CA 1.539 59.493 58.000 -0.077 0.000 1.214 222 F CB -0.939 38.027 39.000 -0.055 0.000 0.978 222 F HN 0.154 nan 8.300 nan 0.000 0.474 223 G N -1.154 107.524 108.800 -0.203 0.000 2.421 223 G HA2 -0.176 3.756 3.960 -0.047 0.000 0.217 223 G HA3 -0.176 3.756 3.960 -0.047 0.000 0.217 223 G C 1.619 176.476 174.900 -0.072 0.000 1.143 223 G CA 0.931 45.916 45.100 -0.191 0.000 0.784 223 G HN 0.539 nan 8.290 nan 0.000 0.541 224 S N -0.933 114.735 115.700 -0.053 0.000 2.486 224 S HA 0.204 4.646 4.470 -0.047 0.000 0.220 224 S C 1.773 176.420 174.600 0.079 0.000 1.011 224 S CA 0.876 59.098 58.200 0.036 0.000 0.921 224 S CB 0.483 63.662 63.200 -0.035 0.000 0.785 224 S HN 0.082 nan 8.310 nan 0.000 0.517 225 V N 0.914 120.826 119.914 -0.004 0.000 3.054 225 V HA 0.137 4.229 4.120 -0.047 0.000 0.227 225 V C 2.494 178.565 176.094 -0.039 0.000 1.252 225 V CA 0.505 62.799 62.300 -0.010 0.000 1.279 225 V CB -0.560 31.238 31.823 -0.042 0.000 1.118 225 V HN 0.300 nan 8.190 nan 0.000 0.504 226 Q N 0.736 120.469 119.800 -0.112 0.000 2.049 226 Q HA -0.135 4.177 4.340 -0.047 0.000 0.198 226 Q C 2.301 178.163 176.000 -0.229 0.000 0.971 226 Q CA 2.048 57.785 55.803 -0.110 0.000 0.833 226 Q CB -0.340 28.407 28.738 0.015 0.000 0.896 226 Q HN 0.679 nan 8.270 nan 0.000 0.434 227 V N -1.286 118.329 119.914 -0.498 0.000 2.568 227 V HA -0.217 3.874 4.120 -0.047 0.000 0.253 227 V C 1.597 177.394 176.094 -0.495 0.000 1.072 227 V CA 1.752 63.711 62.300 -0.568 0.000 1.084 227 V CB -0.774 30.577 31.823 -0.787 0.000 0.676 227 V HN 0.361 nan 8.190 nan 0.000 0.469 228 H N 0.347 119.332 119.070 -0.143 0.000 2.548 228 H HA 0.264 4.790 4.556 -0.049 0.000 0.265 228 H C 1.094 176.377 175.328 -0.075 0.000 0.969 228 H CA 0.850 56.841 56.048 -0.095 0.000 1.155 228 H CB 0.163 29.875 29.762 -0.082 0.000 1.394 228 H HN 0.565 nan 8.280 nan 0.000 0.570 229 N N 0.433 119.126 118.700 -0.013 0.000 2.171 229 N HA 0.080 4.792 4.740 -0.047 0.000 0.212 229 N C 0.087 175.573 175.510 -0.039 0.000 1.184 229 N CA -0.035 53.006 53.050 -0.015 0.000 0.888 229 N CB 1.635 40.117 38.487 -0.008 0.000 1.038 229 N HN 0.153 nan 8.380 nan 0.000 0.517 230 L N 2.255 123.441 121.223 -0.062 0.000 2.499 230 L HA 0.006 4.318 4.340 -0.047 0.000 0.273 230 L C 0.542 177.381 176.870 -0.051 0.000 1.195 230 L CA 0.323 55.125 54.840 -0.063 0.000 0.882 230 L CB 0.386 42.401 42.059 -0.074 0.000 1.133 230 L HN -0.125 nan 8.230 nan 0.000 0.483 231 Q N 5.084 124.854 119.800 -0.049 0.000 2.349 231 Q HA 0.195 4.507 4.340 -0.047 0.000 0.254 231 Q C -1.753 174.225 176.000 -0.036 0.000 0.980 231 Q CA -1.835 53.945 55.803 -0.038 0.000 0.924 231 Q CB 1.313 30.029 28.738 -0.038 0.000 1.209 231 Q HN 0.370 nan 8.270 nan 0.000 0.445 232 P HA -0.155 nan 4.420 nan 0.000 0.222 232 P C 0.505 177.790 177.300 -0.025 0.000 1.147 232 P CA 1.064 64.147 63.100 -0.028 0.000 0.790 232 P CB 0.519 32.205 31.700 -0.023 0.000 0.780 233 E N -0.244 119.942 120.200 -0.023 0.000 2.153 233 E HA -0.151 4.171 4.350 -0.047 0.000 0.194 233 E C 1.686 178.272 176.600 -0.023 0.000 0.988 233 E CA 1.316 57.704 56.400 -0.021 0.000 0.811 233 E CB -0.426 29.262 29.700 -0.019 0.000 0.746 233 E HN 0.313 nan 8.360 nan 0.000 0.466 234 K N -0.563 119.819 120.400 -0.029 0.000 2.287 234 K HA 0.186 4.478 4.320 -0.047 0.000 0.199 234 K C -0.122 176.456 176.600 -0.037 0.000 1.061 234 K CA 0.056 56.323 56.287 -0.033 0.000 0.976 234 K CB 0.936 33.412 32.500 -0.040 0.000 0.898 234 K HN -0.138 nan 8.250 nan 0.000 0.492 235 V N 2.935 122.825 119.914 -0.041 0.000 2.408 235 V HA 0.047 4.138 4.120 -0.047 0.000 0.267 235 V C 0.998 177.068 176.094 -0.041 0.000 1.047 235 V CA 0.066 62.337 62.300 -0.048 0.000 0.937 235 V CB 1.198 32.988 31.823 -0.055 0.000 0.999 235 V HN 0.289 nan 8.190 nan 0.000 0.472 236 Q N 3.098 122.873 119.800 -0.042 0.000 2.062 236 Q HA 0.014 4.326 4.340 -0.047 0.000 0.196 236 Q C 0.140 176.115 176.000 -0.042 0.000 0.967 236 Q CA 1.076 56.858 55.803 -0.036 0.000 0.832 236 Q CB 0.531 29.250 28.738 -0.031 0.000 0.899 236 Q HN 0.773 nan 8.270 nan 0.000 0.442 237 T N 0.686 115.201 114.554 -0.066 0.000 2.952 237 T HA 0.416 4.738 4.350 -0.047 0.000 0.305 237 T C -1.557 173.069 174.700 -0.124 0.000 1.064 237 T CA -0.627 61.422 62.100 -0.086 0.000 1.008 237 T CB 1.835 70.637 68.868 -0.110 0.000 1.078 237 T HN 0.151 nan 8.240 nan 0.000 0.459 238 L N 2.916 124.086 121.223 -0.089 0.000 2.280 238 L HA 0.615 4.927 4.340 -0.047 0.000 0.287 238 L C -0.093 176.627 176.870 -0.251 0.000 1.023 238 L CA -0.288 54.490 54.840 -0.102 0.000 0.819 238 L CB 0.894 42.993 42.059 0.067 0.000 1.212 238 L HN 0.729 nan 8.230 nan 0.000 0.420 239 E N 4.466 124.433 120.200 -0.387 0.000 2.133 239 E HA 0.694 5.016 4.350 -0.047 0.000 0.274 239 E C -1.202 175.161 176.600 -0.396 0.000 0.930 239 E CA -0.788 55.345 56.400 -0.446 0.000 0.770 239 E CB 1.405 30.873 29.700 -0.386 0.000 1.104 239 E HN 0.823 nan 8.360 nan 0.000 0.403 240 A N 4.915 127.531 122.820 -0.341 0.000 2.290 240 A HA 0.419 4.710 4.320 -0.047 0.000 0.310 240 A C -1.340 176.272 177.584 0.047 0.000 1.202 240 A CA -0.640 51.308 52.037 -0.148 0.000 0.837 240 A CB 0.414 19.447 19.000 0.055 0.000 1.139 240 A HN 0.610 nan 8.150 nan 0.000 0.509 241 W N 2.779 124.002 121.300 -0.128 0.000 2.294 241 W HA 0.468 5.106 4.660 -0.036 0.000 0.314 241 W C -0.767 175.658 176.519 -0.156 0.000 1.044 241 W CA -1.152 56.083 57.345 -0.184 0.000 1.284 241 W CB 1.053 30.345 29.460 -0.281 0.000 1.231 241 W HN 0.337 nan 8.180 nan 0.000 0.419 242 V N 6.574 126.533 119.914 0.074 0.000 2.353 242 V HA 0.171 4.263 4.120 -0.047 0.000 0.264 242 V C 0.425 176.526 176.094 0.012 0.000 1.049 242 V CA -0.602 61.713 62.300 0.025 0.000 0.896 242 V CB 0.351 32.182 31.823 0.014 0.000 1.025 242 V HN 0.146 nan 8.190 nan 0.000 0.475 243 I N 4.878 125.448 120.570 0.000 0.000 2.337 243 I HA 0.265 4.407 4.170 -0.047 0.000 0.291 243 I C 0.420 176.563 176.117 0.044 0.000 1.046 243 I CA -0.349 60.954 61.300 0.006 0.000 1.324 243 I CB 0.151 38.142 38.000 -0.015 0.000 1.409 243 I HN 0.562 nan 8.210 nan 0.000 0.494 244 H N 4.168 123.184 119.070 -0.089 0.000 2.803 244 H HA 0.275 4.803 4.556 -0.048 0.000 0.330 244 H C 1.308 176.634 175.328 -0.004 0.000 1.057 244 H CA 0.233 56.259 56.048 -0.036 0.000 1.458 244 H CB 1.036 30.793 29.762 -0.008 0.000 1.470 244 H HN 0.763 nan 8.280 nan 0.000 0.560 245 G N 2.164 111.002 108.800 0.064 0.000 2.833 245 G HA2 0.079 4.011 3.960 -0.047 0.000 0.210 245 G HA3 0.079 4.011 3.960 -0.047 0.000 0.210 245 G C 0.893 175.836 174.900 0.071 0.000 1.139 245 G CA 0.252 45.383 45.100 0.052 0.000 0.771 245 G HN 0.771 nan 8.290 nan 0.000 0.535 246 G N 0.522 109.379 108.800 0.095 0.000 2.361 246 G HA2 0.380 4.312 3.960 -0.047 0.000 0.260 246 G HA3 0.380 4.312 3.960 -0.047 0.000 0.260 246 G C 0.076 175.053 174.900 0.129 0.000 1.261 246 G CA -0.621 44.543 45.100 0.107 0.000 0.897 246 G HN 0.292 nan 8.290 nan 0.000 0.499 247 R N 2.606 123.157 120.500 0.085 0.000 2.494 247 R HA 0.088 4.400 4.340 -0.047 0.000 0.291 247 R C 0.890 177.234 176.300 0.073 0.000 0.953 247 R CA 1.106 57.248 56.100 0.069 0.000 1.098 247 R CB 0.148 30.476 30.300 0.047 0.000 0.911 247 R HN 0.963 nan 8.270 nan 0.000 0.407 248 E N 0.593 120.828 120.200 0.058 0.000 3.056 248 E HA -0.394 3.928 4.350 -0.047 0.000 0.385 248 E C 0.663 177.273 176.600 0.016 0.000 1.474 248 E CA 1.754 58.170 56.400 0.028 0.000 1.245 248 E CB -0.994 28.714 29.700 0.013 0.000 1.631 248 E HN 0.857 nan 8.360 nan 0.000 0.513 249 D N 1.192 121.589 120.400 -0.004 0.000 2.036 249 D HA 0.181 4.793 4.640 -0.047 0.000 0.236 249 D C 0.558 176.879 176.300 0.036 0.000 0.976 249 D CA 1.132 55.096 54.000 -0.059 0.000 0.918 249 D CB -0.639 40.131 40.800 -0.051 0.000 1.094 249 D HN 0.514 nan 8.370 nan 0.000 0.459 250 S N -1.966 113.802 115.700 0.112 0.000 3.860 250 S HA -0.139 4.302 4.470 -0.047 0.000 0.712 250 S C -0.521 174.264 174.600 0.308 0.000 1.287 250 S CA -0.130 58.216 58.200 0.243 0.000 1.330 250 S CB -0.514 62.939 63.200 0.422 0.000 0.442 250 S HN 0.538 nan 8.310 nan 0.000 0.798 251 R N 1.223 121.902 120.500 0.297 0.000 2.726 251 R HA 0.354 4.666 4.340 -0.047 0.000 0.272 251 R C -0.062 176.445 176.300 0.346 0.000 1.097 251 R CA -0.226 56.019 56.100 0.242 0.000 1.198 251 R CB 0.278 30.659 30.300 0.136 0.000 1.114 251 R HN 0.569 nan 8.270 nan 0.000 0.550 252 D N 1.515 122.053 120.400 0.231 0.000 2.455 252 D HA 0.015 4.627 4.640 -0.047 0.000 0.234 252 D C 0.413 176.791 176.300 0.131 0.000 1.224 252 D CA 0.195 54.315 54.000 0.199 0.000 0.999 252 D CB 0.208 41.096 40.800 0.148 0.000 1.072 252 D HN 0.411 nan 8.370 nan 0.000 0.514 253 L N 2.092 123.384 121.223 0.116 0.000 2.552 253 L HA -0.038 4.274 4.340 -0.047 0.000 0.227 253 L C 2.151 179.053 176.870 0.052 0.000 1.146 253 L CA -0.002 54.858 54.840 0.033 0.000 0.858 253 L CB -0.075 41.919 42.059 -0.109 0.000 0.969 253 L HN 0.455 nan 8.230 nan 0.000 0.451 254 c N 0.055 118.699 118.600 0.074 0.000 2.449 254 c HA -0.081 4.461 4.570 -0.047 0.000 0.283 254 c C 2.356 176.509 174.090 0.104 0.000 1.453 254 c CA 0.332 56.722 56.329 0.100 0.000 1.779 254 c CB -0.738 41.827 42.510 0.091 0.000 1.779 254 c HN 0.548 nan 8.230 nan 0.000 0.546 255 Q N 0.441 120.290 119.800 0.081 0.000 2.360 255 Q HA 0.114 4.425 4.340 -0.047 0.000 0.202 255 Q C 0.225 176.257 176.000 0.054 0.000 0.915 255 Q CA 0.222 56.066 55.803 0.068 0.000 0.943 255 Q CB -0.426 28.350 28.738 0.062 0.000 1.064 255 Q HN 0.734 nan 8.270 nan 0.000 0.511 256 D N 1.437 121.869 120.400 0.054 0.000 2.488 256 D HA -0.034 4.578 4.640 -0.047 0.000 0.238 256 D C -1.472 174.855 176.300 0.045 0.000 1.138 256 D CA -1.221 52.806 54.000 0.046 0.000 0.873 256 D CB 1.246 42.072 40.800 0.044 0.000 1.183 256 D HN -0.139 nan 8.370 nan 0.000 0.458 257 P HA -0.225 nan 4.420 nan 0.000 0.217 257 P C 1.223 178.552 177.300 0.049 0.000 1.151 257 P CA 1.905 65.026 63.100 0.035 0.000 0.849 257 P CB -0.170 31.549 31.700 0.033 0.000 0.787 258 T N -3.671 110.931 114.554 0.080 0.000 2.951 258 T HA -0.070 4.252 4.350 -0.047 0.000 0.268 258 T C 1.768 176.553 174.700 0.141 0.000 1.073 258 T CA 0.763 62.956 62.100 0.155 0.000 1.134 258 T CB -0.911 68.072 68.868 0.190 0.000 0.884 258 T HN -0.113 nan 8.240 nan 0.000 0.479 259 I N 1.436 122.050 120.570 0.074 0.000 2.315 259 I HA -0.029 4.113 4.170 -0.047 0.000 0.248 259 I C 2.402 178.420 176.117 -0.165 0.000 1.117 259 I CA 1.100 62.398 61.300 -0.003 0.000 1.404 259 I CB -0.848 37.213 38.000 0.102 0.000 1.071 259 I HN 0.239 nan 8.210 nan 0.000 0.419 260 K N 0.774 121.125 120.400 -0.081 0.000 2.147 260 K HA -0.189 4.103 4.320 -0.047 0.000 0.205 260 K C 1.870 178.370 176.600 -0.167 0.000 1.049 260 K CA 0.974 57.194 56.287 -0.112 0.000 0.936 260 K CB -0.413 32.066 32.500 -0.036 0.000 0.722 260 K HN 0.473 nan 8.250 nan 0.000 0.446 261 E N 0.709 120.840 120.200 -0.116 0.000 2.047 261 E HA -0.162 4.160 4.350 -0.047 0.000 0.191 261 E C 1.973 178.406 176.600 -0.278 0.000 0.987 261 E CA 0.588 56.934 56.400 -0.091 0.000 0.799 261 E CB -0.026 29.720 29.700 0.077 0.000 0.752 261 E HN 0.074 nan 8.360 nan 0.000 0.449 262 L N 1.918 122.824 121.223 -0.528 0.000 1.989 262 L HA -0.225 4.087 4.340 -0.047 0.000 0.211 262 L C 2.282 178.610 176.870 -0.904 0.000 1.071 262 L CA 2.405 56.655 54.840 -0.984 0.000 0.749 262 L CB -0.791 40.526 42.059 -1.238 0.000 0.890 262 L HN 0.247 nan 8.230 nan 0.000 0.431 263 E N -1.139 118.395 120.200 -1.111 0.000 2.086 263 E HA -0.314 4.008 4.350 -0.047 0.000 0.200 263 E C 2.270 178.617 176.600 -0.421 0.000 1.012 263 E CA 1.798 57.609 56.400 -0.981 0.000 0.812 263 E CB -0.336 29.005 29.700 -0.599 0.000 0.743 263 E HN 0.592 nan 8.360 nan 0.000 0.453 264 S N -0.384 115.133 115.700 -0.305 0.000 2.368 264 S HA -0.123 4.319 4.470 -0.047 0.000 0.225 264 S C 1.991 176.499 174.600 -0.154 0.000 1.030 264 S CA 1.172 59.271 58.200 -0.170 0.000 0.999 264 S CB -0.270 62.860 63.200 -0.118 0.000 0.844 264 S HN 0.345 nan 8.310 nan 0.000 0.459 265 I N 1.217 121.667 120.570 -0.200 0.000 2.202 265 I HA -0.138 4.004 4.170 -0.047 0.000 0.242 265 I C 2.175 178.194 176.117 -0.164 0.000 1.091 265 I CA 0.886 62.095 61.300 -0.152 0.000 1.368 265 I CB -0.261 37.633 38.000 -0.176 0.000 1.058 265 I HN 0.328 nan 8.210 nan 0.000 0.410 266 I N 0.363 120.793 120.570 -0.233 0.000 2.226 266 I HA -0.239 3.903 4.170 -0.047 0.000 0.245 266 I C 2.658 178.724 176.117 -0.085 0.000 1.100 266 I CA 1.527 62.729 61.300 -0.162 0.000 1.374 266 I CB -1.045 36.868 38.000 -0.145 0.000 1.057 266 I HN 0.173 nan 8.210 nan 0.000 0.413 267 S N 0.611 116.262 115.700 -0.082 0.000 2.382 267 S HA -0.171 4.270 4.470 -0.047 0.000 0.228 267 S C 1.849 176.427 174.600 -0.036 0.000 1.027 267 S CA 1.182 59.359 58.200 -0.038 0.000 0.991 267 S CB -0.173 63.006 63.200 -0.034 0.000 0.823 267 S HN 0.431 nan 8.310 nan 0.000 0.469 268 K N 0.680 121.052 120.400 -0.047 0.000 2.439 268 K HA 0.097 4.389 4.320 -0.047 0.000 0.197 268 K C 1.723 178.308 176.600 -0.025 0.000 1.041 268 K CA 0.447 56.716 56.287 -0.031 0.000 0.970 268 K CB 0.016 32.500 32.500 -0.027 0.000 0.773 268 K HN 0.223 nan 8.250 nan 0.000 0.479 269 R N 0.706 121.185 120.500 -0.034 0.000 2.310 269 R HA 0.073 4.384 4.340 -0.047 0.000 0.202 269 R C -0.164 176.122 176.300 -0.024 0.000 0.933 269 R CA 0.045 56.129 56.100 -0.027 0.000 1.054 269 R CB 0.005 30.280 30.300 -0.042 0.000 0.985 269 R HN 0.154 nan 8.270 nan 0.000 0.489 270 N N 0.377 119.064 118.700 -0.021 0.000 2.815 270 N HA -0.159 4.553 4.740 -0.047 0.000 0.249 270 N C -0.932 174.568 175.510 -0.016 0.000 1.114 270 N CA 1.015 54.056 53.050 -0.015 0.000 0.717 270 N CB -1.369 37.110 38.487 -0.014 0.000 1.074 270 N HN 0.269 nan 8.380 nan 0.000 0.555 271 I N 0.756 121.317 120.570 -0.016 0.000 2.509 271 I HA 0.191 4.333 4.170 -0.047 0.000 0.293 271 I C 0.696 176.820 176.117 0.012 0.000 1.020 271 I CA -0.706 60.587 61.300 -0.012 0.000 1.088 271 I CB 1.824 39.811 38.000 -0.022 0.000 1.267 271 I HN -0.104 nan 8.210 nan 0.000 0.430 272 Q N 3.762 123.570 119.800 0.013 0.000 2.354 272 Q HA 0.353 4.664 4.340 -0.047 0.000 0.244 272 Q C -1.215 174.836 176.000 0.085 0.000 0.969 272 Q CA -0.064 55.760 55.803 0.036 0.000 0.885 272 Q CB 1.443 30.183 28.738 0.003 0.000 1.241 272 Q HN 0.429 nan 8.270 nan 0.000 0.461 273 F N 0.512 120.428 119.950 -0.057 0.000 2.520 273 F HA 0.506 5.002 4.527 -0.052 0.000 0.322 273 F C -0.710 175.064 175.800 -0.043 0.000 1.103 273 F CA -0.453 57.509 58.000 -0.064 0.000 0.926 273 F CB 1.938 40.893 39.000 -0.074 0.000 1.154 273 F HN 0.417 nan 8.300 nan 0.000 0.453 274 S N 5.066 120.202 115.700 -0.939 0.000 2.548 274 S HA 0.767 5.209 4.470 -0.047 0.000 0.286 274 S C -1.631 172.402 174.600 -0.946 0.000 1.098 274 S CA -0.466 57.337 58.200 -0.661 0.000 0.930 274 S CB 1.239 64.237 63.200 -0.336 0.000 1.070 274 S HN 0.946 nan 8.310 nan 0.000 0.480 275 c N 3.983 122.304 118.600 -0.465 0.000 2.783 275 c HA 0.799 5.341 4.570 -0.047 0.000 0.312 275 c C -1.586 172.469 174.090 -0.059 0.000 1.182 275 c CA -0.457 55.722 56.329 -0.250 0.000 1.432 275 c CB 0.871 43.334 42.510 -0.079 0.000 1.933 275 c HN 1.013 nan 8.230 nan 0.000 0.473 276 K N 3.740 124.145 120.400 0.009 0.000 2.501 276 K HA 0.416 4.708 4.320 -0.047 0.000 0.252 276 K C -1.029 175.514 176.600 -0.094 0.000 0.934 276 K CA -0.525 55.742 56.287 -0.033 0.000 0.797 276 K CB 1.568 34.037 32.500 -0.051 0.000 1.270 276 K HN 0.686 nan 8.250 nan 0.000 0.431 277 N N 2.638 121.217 118.700 -0.201 0.000 2.514 277 N HA 0.242 4.954 4.740 -0.047 0.000 0.277 277 N C -0.540 174.661 175.510 -0.515 0.000 1.126 277 N CA 0.103 52.913 53.050 -0.399 0.000 0.978 277 N CB 0.982 38.932 38.487 -0.895 0.000 1.106 277 N HN 0.409 nan 8.380 nan 0.000 0.461 278 I N 3.414 123.729 120.570 -0.425 0.000 2.388 278 I HA 0.102 4.244 4.170 -0.047 0.000 0.281 278 I C 0.413 176.318 176.117 -0.354 0.000 1.046 278 I CA -0.501 60.555 61.300 -0.406 0.000 1.187 278 I CB 0.360 38.069 38.000 -0.484 0.000 1.351 278 I HN 0.489 nan 8.210 nan 0.000 0.472 279 Y N 4.224 124.328 120.300 -0.327 0.000 2.242 279 Y HA 0.025 4.549 4.550 -0.044 0.000 0.291 279 Y C 1.183 176.990 175.900 -0.155 0.000 1.137 279 Y CA 0.989 58.827 58.100 -0.436 0.000 1.181 279 Y CB 0.072 38.316 38.460 -0.361 0.000 0.989 279 Y HN 0.365 nan 8.280 nan 0.000 0.527 280 R N 0.324 120.862 120.500 0.064 0.000 2.472 280 R HA 0.190 4.502 4.340 -0.047 0.000 0.294 280 R C -2.187 174.164 176.300 0.085 0.000 1.243 280 R CA -1.605 54.539 56.100 0.073 0.000 1.023 280 R CB 1.147 31.486 30.300 0.066 0.000 1.157 280 R HN -0.060 nan 8.270 nan 0.000 0.530 281 P HA -0.219 nan 4.420 nan 0.000 0.218 281 P C 0.435 177.832 177.300 0.161 0.000 1.148 281 P CA 1.337 64.513 63.100 0.127 0.000 0.822 281 P CB 0.310 32.063 31.700 0.089 0.000 0.784 282 D N 0.981 121.443 120.400 0.103 0.000 2.123 282 D HA -0.210 4.402 4.640 -0.047 0.000 0.196 282 D C 1.914 178.257 176.300 0.071 0.000 0.992 282 D CA 1.417 55.462 54.000 0.077 0.000 0.833 282 D CB -0.885 39.946 40.800 0.051 0.000 0.954 282 D HN 0.211 nan 8.370 nan 0.000 0.455 283 K N -0.642 119.806 120.400 0.080 0.000 2.103 283 K HA -0.085 4.207 4.320 -0.047 0.000 0.204 283 K C 2.060 178.711 176.600 0.086 0.000 1.052 283 K CA 0.435 56.761 56.287 0.064 0.000 0.945 283 K CB -0.376 32.159 32.500 0.057 0.000 0.722 283 K HN 0.062 nan 8.250 nan 0.000 0.443 284 F N 1.433 121.369 119.950 -0.023 0.000 2.046 284 F HA -0.191 4.306 4.527 -0.051 0.000 0.297 284 F C 1.604 177.409 175.800 0.008 0.000 1.123 284 F CA 1.540 59.516 58.000 -0.040 0.000 1.199 284 F CB -0.501 38.447 39.000 -0.087 0.000 0.972 284 F HN -0.039 nan 8.300 nan 0.000 0.474 285 L N -0.072 121.104 121.223 -0.079 0.000 2.042 285 L HA -0.268 4.044 4.340 -0.047 0.000 0.210 285 L C 2.579 179.358 176.870 -0.152 0.000 1.076 285 L CA 1.797 56.540 54.840 -0.160 0.000 0.749 285 L CB -0.694 41.369 42.059 0.007 0.000 0.893 285 L HN 0.294 nan 8.230 nan 0.000 0.432 286 Q N -0.484 119.268 119.800 -0.079 0.000 2.084 286 Q HA -0.200 4.112 4.340 -0.047 0.000 0.202 286 Q C 2.290 178.237 176.000 -0.089 0.000 0.978 286 Q CA 2.104 57.868 55.803 -0.064 0.000 0.844 286 Q CB -0.535 28.187 28.738 -0.027 0.000 0.898 286 Q HN 0.520 nan 8.270 nan 0.000 0.426 287 c N -1.072 117.465 118.600 -0.105 0.000 2.419 287 c HA -0.024 4.518 4.570 -0.047 0.000 0.281 287 c C 2.525 176.524 174.090 -0.150 0.000 1.336 287 c CA 0.621 56.889 56.329 -0.102 0.000 1.770 287 c CB -0.896 41.576 42.510 -0.063 0.000 1.929 287 c HN 0.363 nan 8.230 nan 0.000 0.509 288 V N 0.948 120.707 119.914 -0.258 0.000 2.323 288 V HA -0.173 3.919 4.120 -0.047 0.000 0.244 288 V C 2.394 178.391 176.094 -0.163 0.000 1.041 288 V CA 1.690 63.842 62.300 -0.248 0.000 1.025 288 V CB -0.567 31.041 31.823 -0.359 0.000 0.656 288 V HN 0.545 nan 8.190 nan 0.000 0.451 289 K N 0.408 120.722 120.400 -0.144 0.000 2.097 289 K HA -0.065 4.227 4.320 -0.047 0.000 0.206 289 K C 0.310 176.864 176.600 -0.076 0.000 1.049 289 K CA 1.114 57.341 56.287 -0.100 0.000 0.933 289 K CB -0.044 32.408 32.500 -0.080 0.000 0.717 289 K HN 0.366 nan 8.250 nan 0.000 0.442 290 N N 0.766 119.424 118.700 -0.071 0.000 2.727 290 N HA 0.191 4.902 4.740 -0.047 0.000 0.252 290 N C -2.866 172.617 175.510 -0.046 0.000 1.283 290 N CA -1.167 51.853 53.050 -0.050 0.000 0.782 290 N CB 1.576 40.039 38.487 -0.040 0.000 1.199 290 N HN 0.007 nan 8.380 nan 0.000 0.520 291 P HA 0.146 nan 4.420 nan 0.000 0.271 291 P C 0.283 177.570 177.300 -0.021 0.000 1.218 291 P CA 0.261 63.341 63.100 -0.033 0.000 0.780 291 P CB 1.379 33.063 31.700 -0.027 0.000 0.901 292 E N -0.137 120.054 120.200 -0.015 0.000 3.964 292 E HA -0.364 3.958 4.350 -0.047 0.000 0.215 292 E C 0.786 177.379 176.600 -0.012 0.000 1.473 292 E CA 1.292 57.686 56.400 -0.011 0.000 2.344 292 E CB -1.345 28.351 29.700 -0.007 0.000 2.114 292 E HN 0.733 nan 8.360 nan 0.000 0.475 293 D N -1.046 119.348 120.400 -0.010 0.000 4.553 293 D HA -0.283 4.329 4.640 -0.047 0.000 0.265 293 D C -0.066 176.229 176.300 -0.010 0.000 0.755 293 D CA 2.292 56.286 54.000 -0.010 0.000 1.832 293 D CB -1.079 39.714 40.800 -0.011 0.000 1.065 293 D HN 0.286 nan 8.370 nan 0.000 0.415 294 S N 0.052 115.745 115.700 -0.012 0.000 2.558 294 S HA 0.142 4.584 4.470 -0.047 0.000 0.288 294 S C 0.509 175.104 174.600 -0.008 0.000 1.318 294 S CA 0.543 58.737 58.200 -0.010 0.000 1.056 294 S CB 0.898 64.090 63.200 -0.013 0.000 0.853 294 S HN 0.472 nan 8.310 nan 0.000 0.505 295 S N 2.410 118.105 115.700 -0.007 0.000 3.442 295 S HA 0.057 4.499 4.470 -0.047 0.000 0.237 295 S C 0.323 174.921 174.600 -0.004 0.000 0.992 295 S CA -0.592 57.605 58.200 -0.006 0.000 1.381 295 S CB -1.433 61.763 63.200 -0.007 0.000 1.566 295 S HN 0.554 nan 8.310 nan 0.000 0.559 296 c N 0.000 118.598 118.600 -0.003 0.000 2.653 296 c HA 0.000 4.542 4.570 -0.047 0.000 0.325 296 c CA 0.000 56.330 56.329 0.002 0.000 1.963 296 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568