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 1tku_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIFTPIEEAL EAYKNGEFLI VMDDEDRENE GDLIMAAELI TQEKMAFLVR DATA SEQUENCE YSSGYVCVPL SEERANQLEL PPMLAXXXXX XGTAYTITCD FAEGTTTGIS DATA SEQUENCE AHDRALTTRS LANPNSKPQD FIKPGHILPL RAVPGLLKKR RGHTEAAVQL DATA SEQUENCE STLAGLQPAG VICELVRDED GLMMRLDDCI QFGKKHGIKI ININQLVEYI DATA SEQUENCE SK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.464 175.510 -0.076 0.000 1.280 3 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 3 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 4 I N -0.397 120.095 120.570 -0.130 0.000 3.739 4 I HA 0.353 4.729 4.170 0.343 0.000 0.272 4 I C -0.433 175.391 176.117 -0.489 0.000 1.167 4 I CA 0.212 61.288 61.300 -0.375 0.000 1.386 4 I CB 0.236 37.865 38.000 -0.619 0.000 1.490 4 I HN -0.205 nan 8.210 nan 0.000 0.452 5 F N 1.367 121.324 119.950 0.012 0.000 2.404 5 F HA 0.326 5.057 4.527 0.341 0.000 0.339 5 F C 0.624 176.426 175.800 0.003 0.000 1.105 5 F CA -0.655 57.350 58.000 0.008 0.000 1.087 5 F CB 1.122 40.124 39.000 0.004 0.000 1.143 5 F HN -0.255 nan 8.300 nan 0.000 0.491 6 T N 4.376 119.032 114.554 0.169 0.000 2.884 6 T HA 0.212 4.768 4.350 0.343 0.000 0.298 6 T C -2.406 172.334 174.700 0.067 0.000 0.998 6 T CA -1.129 61.023 62.100 0.088 0.000 1.124 6 T CB 0.661 69.565 68.868 0.061 0.000 0.931 6 T HN 0.201 nan 8.240 nan 0.000 0.531 7 P HA 0.114 nan 4.420 nan 0.000 0.265 7 P C 0.687 177.949 177.300 -0.064 0.000 1.193 7 P CA -0.274 62.827 63.100 0.000 0.000 0.765 7 P CB 0.356 32.059 31.700 0.006 0.000 0.823 8 I N 2.434 122.917 120.570 -0.145 0.000 2.151 8 I HA -0.281 4.095 4.170 0.343 0.000 0.243 8 I C 2.001 177.918 176.117 -0.334 0.000 1.080 8 I CA 1.821 62.939 61.300 -0.304 0.000 1.339 8 I CB -0.947 36.699 38.000 -0.591 0.000 1.039 8 I HN 0.511 nan 8.210 nan 0.000 0.409 9 E N -0.013 120.005 120.200 -0.305 0.000 2.153 9 E HA -0.204 4.352 4.350 0.343 0.000 0.194 9 E C 2.028 178.573 176.600 -0.092 0.000 0.988 9 E CA 0.955 57.241 56.400 -0.190 0.000 0.811 9 E CB -0.102 29.554 29.700 -0.072 0.000 0.746 9 E HN 0.506 nan 8.360 nan 0.000 0.466 10 E N 0.487 120.650 120.200 -0.062 0.000 2.107 10 E HA -0.088 4.468 4.350 0.343 0.000 0.191 10 E C 2.033 178.623 176.600 -0.018 0.000 0.982 10 E CA 0.806 57.191 56.400 -0.025 0.000 0.809 10 E CB -0.175 29.520 29.700 -0.008 0.000 0.756 10 E HN 0.215 nan 8.360 nan 0.000 0.459 11 A N 1.376 124.175 122.820 -0.035 0.000 1.933 11 A HA -0.106 4.420 4.320 0.343 0.000 0.218 11 A C 2.354 179.941 177.584 0.004 0.000 1.175 11 A CA 0.908 52.941 52.037 -0.007 0.000 0.628 11 A CB -0.659 18.324 19.000 -0.027 0.000 0.814 11 A HN 0.166 nan 8.150 nan 0.000 0.444 12 L N -0.609 120.577 121.223 -0.061 0.000 2.141 12 L HA -0.151 4.395 4.340 0.343 0.000 0.209 12 L C 2.539 179.432 176.870 0.038 0.000 1.094 12 L CA 1.059 55.872 54.840 -0.045 0.000 0.763 12 L CB -0.481 41.511 42.059 -0.111 0.000 0.908 12 L HN 0.345 nan 8.230 nan 0.000 0.437 13 E N 0.252 120.463 120.200 0.019 0.000 2.107 13 E HA -0.141 4.415 4.350 0.343 0.000 0.191 13 E C 2.308 178.932 176.600 0.040 0.000 0.982 13 E CA 1.254 57.670 56.400 0.027 0.000 0.809 13 E CB -0.121 29.585 29.700 0.010 0.000 0.756 13 E HN 0.445 nan 8.360 nan 0.000 0.459 14 A N 0.549 123.398 122.820 0.049 0.000 1.902 14 A HA -0.204 4.322 4.320 0.343 0.000 0.217 14 A C 2.143 179.762 177.584 0.058 0.000 1.181 14 A CA 1.345 53.408 52.037 0.044 0.000 0.623 14 A CB -0.851 18.182 19.000 0.054 0.000 0.818 14 A HN 0.312 nan 8.150 nan 0.000 0.443 15 Y N 0.364 120.644 120.300 -0.034 0.000 2.181 15 Y HA -0.184 4.571 4.550 0.342 0.000 0.288 15 Y C 2.388 178.256 175.900 -0.054 0.000 1.146 15 Y CA 2.287 60.361 58.100 -0.043 0.000 1.164 15 Y CB -0.135 38.305 38.460 -0.034 0.000 0.982 15 Y HN 0.278 nan 8.280 nan 0.000 0.515 16 K N 0.220 120.718 120.400 0.164 0.000 2.147 16 K HA -0.212 4.314 4.320 0.343 0.000 0.205 16 K C 1.466 178.057 176.600 -0.014 0.000 1.049 16 K CA 1.424 57.758 56.287 0.078 0.000 0.936 16 K CB -0.337 32.203 32.500 0.066 0.000 0.722 16 K HN 0.404 nan 8.250 nan 0.000 0.446 17 N N -0.732 117.951 118.700 -0.028 0.000 2.362 17 N HA -0.019 4.927 4.740 0.343 0.000 0.204 17 N C 0.051 175.495 175.510 -0.109 0.000 1.166 17 N CA 0.402 53.418 53.050 -0.056 0.000 0.831 17 N CB 0.337 38.803 38.487 -0.036 0.000 1.008 17 N HN 0.367 nan 8.380 nan 0.000 0.472 18 G N 0.877 109.570 108.800 -0.177 0.000 2.143 18 G HA2 -0.255 3.911 3.960 0.343 0.000 0.249 18 G HA3 -0.255 3.911 3.960 0.343 0.000 0.249 18 G C -0.306 174.403 174.900 -0.318 0.000 0.981 18 G CA 0.008 44.949 45.100 -0.265 0.000 0.665 18 G HN 0.483 nan 8.290 nan 0.000 0.528 19 E N -0.884 119.170 120.200 -0.243 0.000 2.283 19 E HA 0.625 5.181 4.350 0.343 0.000 0.267 19 E C -0.017 176.458 176.600 -0.209 0.000 1.045 19 E CA -0.793 55.499 56.400 -0.180 0.000 0.884 19 E CB 0.841 30.515 29.700 -0.043 0.000 1.106 19 E HN 0.191 nan 8.360 nan 0.000 0.408 20 F N 0.780 120.701 119.950 -0.049 0.000 2.370 20 F HA 0.335 5.066 4.527 0.340 0.000 0.319 20 F C 0.316 176.168 175.800 0.088 0.000 1.129 20 F CA -0.403 57.611 58.000 0.022 0.000 1.109 20 F CB 0.638 39.693 39.000 0.093 0.000 1.262 20 F HN 0.076 nan 8.300 nan 0.000 0.534 21 L N 2.441 123.892 121.223 0.380 0.000 2.401 21 L HA 0.488 5.034 4.340 0.343 0.000 0.266 21 L C -0.918 176.098 176.870 0.243 0.000 0.991 21 L CA -0.795 54.209 54.840 0.274 0.000 0.818 21 L CB 2.326 44.539 42.059 0.256 0.000 1.321 21 L HN 0.431 nan 8.230 nan 0.000 0.413 22 I N 2.934 123.620 120.570 0.192 0.000 2.325 22 I HA 0.301 4.677 4.170 0.343 0.000 0.291 22 I C -0.546 175.646 176.117 0.126 0.000 1.019 22 I CA -0.544 60.846 61.300 0.151 0.000 1.302 22 I CB 1.595 39.685 38.000 0.151 0.000 1.401 22 I HN 0.170 nan 8.210 nan 0.000 0.485 23 V N 7.260 127.221 119.914 0.077 0.000 2.409 23 V HA 0.465 4.791 4.120 0.343 0.000 0.291 23 V C 0.155 176.228 176.094 -0.036 0.000 1.020 23 V CA -0.663 61.636 62.300 -0.003 0.000 0.848 23 V CB 1.530 33.289 31.823 -0.108 0.000 0.990 23 V HN 0.592 nan 8.190 nan 0.000 0.430 24 M N 1.829 121.436 119.600 0.011 0.000 2.706 24 M HA 0.538 5.224 4.480 0.343 0.000 0.304 24 M C 0.737 177.017 176.300 -0.033 0.000 1.217 24 M CA -0.733 54.598 55.300 0.052 0.000 0.922 24 M CB 1.206 33.901 32.600 0.160 0.000 1.637 24 M HN 0.442 nan 8.290 nan 0.000 0.492 25 D N 0.902 121.331 120.400 0.049 0.000 2.103 25 D HA -0.074 4.772 4.640 0.343 0.000 0.199 25 D C 0.238 176.509 176.300 -0.048 0.000 0.978 25 D CA 1.707 55.726 54.000 0.033 0.000 0.829 25 D CB 0.307 41.164 40.800 0.095 0.000 0.981 25 D HN 0.734 nan 8.370 nan 0.000 0.464 26 D N -1.696 118.668 120.400 -0.060 0.000 3.236 26 D HA 0.080 4.926 4.640 0.343 0.000 0.325 26 D C 0.241 176.445 176.300 -0.159 0.000 1.352 26 D CA -0.503 53.414 54.000 -0.138 0.000 0.979 26 D CB 0.115 40.868 40.800 -0.078 0.000 1.410 26 D HN -0.192 nan 8.370 nan 0.000 0.588 27 E N -0.626 119.496 120.200 -0.130 0.000 2.502 27 E HA 0.058 4.614 4.350 0.343 0.000 0.194 27 E C -0.501 176.185 176.600 0.144 0.000 1.062 27 E CA 0.022 56.438 56.400 0.027 0.000 0.867 27 E CB -0.077 29.653 29.700 0.049 0.000 0.888 27 E HN 0.333 nan 8.360 nan 0.000 0.510 28 D N 0.954 121.401 120.400 0.080 0.000 2.493 28 D HA -0.054 4.792 4.640 0.343 0.000 0.240 28 D C 1.178 177.537 176.300 0.098 0.000 1.142 28 D CA 0.136 54.182 54.000 0.077 0.000 0.872 28 D CB 0.713 41.542 40.800 0.049 0.000 1.173 28 D HN -0.164 nan 8.370 nan 0.000 0.467 29 R N 2.804 123.351 120.500 0.079 0.000 2.189 29 R HA -0.091 4.455 4.340 0.343 0.000 0.223 29 R C 0.982 177.315 176.300 0.056 0.000 1.092 29 R CA 0.856 56.998 56.100 0.069 0.000 0.989 29 R CB -0.124 30.206 30.300 0.049 0.000 0.876 29 R HN 0.669 nan 8.270 nan 0.000 0.457 30 E N 0.366 120.595 120.200 0.049 0.000 2.489 30 E HA 0.028 4.583 4.350 0.343 0.000 0.193 30 E C -0.130 176.497 176.600 0.044 0.000 1.057 30 E CA -0.211 56.213 56.400 0.039 0.000 0.866 30 E CB 0.005 29.723 29.700 0.029 0.000 0.916 30 E HN 0.417 nan 8.360 nan 0.000 0.500 31 N N 1.901 120.637 118.700 0.061 0.000 2.479 31 N HA 0.007 4.953 4.740 0.343 0.000 0.257 31 N C -0.414 175.138 175.510 0.070 0.000 1.232 31 N CA 0.301 53.394 53.050 0.071 0.000 0.920 31 N CB 0.604 39.149 38.487 0.096 0.000 1.105 31 N HN 0.052 nan 8.380 nan 0.000 0.444 32 E N 0.225 120.466 120.200 0.068 0.000 2.191 32 E HA 0.314 4.870 4.350 0.343 0.000 0.278 32 E C -0.034 176.621 176.600 0.092 0.000 0.972 32 E CA -0.862 55.571 56.400 0.054 0.000 0.804 32 E CB 1.440 31.156 29.700 0.026 0.000 1.110 32 E HN 0.531 nan 8.360 nan 0.000 0.394 33 G N 1.942 110.779 108.800 0.062 0.000 2.425 33 G HA2 0.307 4.473 3.960 0.343 0.000 0.302 33 G HA3 0.307 4.473 3.960 0.343 0.000 0.302 33 G C -0.827 174.112 174.900 0.065 0.000 1.159 33 G CA -0.286 44.858 45.100 0.075 0.000 0.865 33 G HN 0.383 nan 8.290 nan 0.000 0.515 34 D N -0.278 120.187 120.400 0.109 0.000 2.481 34 D HA 0.435 5.281 4.640 0.343 0.000 0.244 34 D C -0.271 176.078 176.300 0.083 0.000 1.057 34 D CA -0.370 53.701 54.000 0.118 0.000 0.848 34 D CB 2.096 43.066 40.800 0.284 0.000 1.388 34 D HN 0.136 nan 8.370 nan 0.000 0.475 35 L N 2.944 124.200 121.223 0.056 0.000 2.292 35 L HA 0.520 5.066 4.340 0.343 0.000 0.284 35 L C -0.768 176.248 176.870 0.243 0.000 1.065 35 L CA -0.552 54.340 54.840 0.086 0.000 0.806 35 L CB 0.656 42.630 42.059 -0.141 0.000 1.175 35 L HN 0.271 nan 8.230 nan 0.000 0.431 36 I N 4.593 125.378 120.570 0.359 0.000 2.619 36 I HA 0.529 4.905 4.170 0.343 0.000 0.292 36 I C -0.180 176.164 176.117 0.377 0.000 1.100 36 I CA -0.257 61.258 61.300 0.358 0.000 1.043 36 I CB 2.034 40.199 38.000 0.274 0.000 1.239 36 I HN 0.575 nan 8.210 nan 0.000 0.420 37 M N 3.632 123.330 119.600 0.164 0.000 2.721 37 M HA 0.951 5.637 4.480 0.343 0.000 0.271 37 M C -1.258 174.806 176.300 -0.393 0.000 1.259 37 M CA -0.949 54.143 55.300 -0.347 0.000 0.835 37 M CB 1.950 34.126 32.600 -0.707 0.000 1.689 37 M HN 0.498 nan 8.290 nan 0.000 0.470 38 A N 1.147 123.496 122.820 -0.785 0.000 2.488 38 A HA 0.573 5.099 4.320 0.343 0.000 0.249 38 A C 1.145 178.619 177.584 -0.185 0.000 1.083 38 A CA 0.233 52.058 52.037 -0.352 0.000 0.768 38 A CB -0.025 18.762 19.000 -0.356 0.000 1.017 38 A HN 1.215 nan 8.150 nan 0.000 0.496 39 A N 2.144 124.927 122.820 -0.061 0.000 1.908 39 A HA -0.178 4.348 4.320 0.343 0.000 0.218 39 A C 1.832 179.372 177.584 -0.073 0.000 1.181 39 A CA 1.735 53.744 52.037 -0.047 0.000 0.627 39 A CB -0.560 18.436 19.000 -0.006 0.000 0.818 39 A HN 0.978 nan 8.150 nan 0.000 0.445 40 E N -0.128 120.030 120.200 -0.070 0.000 2.418 40 E HA -0.035 4.521 4.350 0.343 0.000 0.197 40 E C 1.259 177.798 176.600 -0.103 0.000 1.026 40 E CA 0.865 57.219 56.400 -0.077 0.000 0.862 40 E CB -0.272 29.395 29.700 -0.054 0.000 0.799 40 E HN 0.630 nan 8.360 nan 0.000 0.518 41 L N 0.756 121.894 121.223 -0.142 0.000 2.693 41 L HA 0.350 4.896 4.340 0.343 0.000 0.235 41 L C 1.054 177.814 176.870 -0.184 0.000 1.127 41 L CA -0.471 54.269 54.840 -0.166 0.000 0.914 41 L CB 0.429 42.360 42.059 -0.212 0.000 1.193 41 L HN 0.146 nan 8.230 nan 0.000 0.502 42 I N 1.803 122.270 120.570 -0.172 0.000 2.452 42 I HA 0.038 4.414 4.170 0.343 0.000 0.287 42 I C 0.889 176.951 176.117 -0.091 0.000 1.079 42 I CA 0.087 61.297 61.300 -0.151 0.000 1.387 42 I CB 0.861 38.800 38.000 -0.102 0.000 1.404 42 I HN 0.144 nan 8.210 nan 0.000 0.522 43 T N 3.139 117.652 114.554 -0.069 0.000 2.884 43 T HA 0.154 4.710 4.350 0.343 0.000 0.277 43 T C 0.748 175.454 174.700 0.010 0.000 0.976 43 T CA -0.510 61.570 62.100 -0.034 0.000 0.956 43 T CB 1.411 70.264 68.868 -0.026 0.000 1.113 43 T HN 0.644 nan 8.240 nan 0.000 0.554 44 Q N 0.314 120.130 119.800 0.026 0.000 2.061 44 Q HA -0.194 4.352 4.340 0.343 0.000 0.204 44 Q C 1.817 177.873 176.000 0.092 0.000 0.984 44 Q CA 2.123 57.965 55.803 0.066 0.000 0.846 44 Q CB -0.452 28.352 28.738 0.111 0.000 0.902 44 Q HN 0.808 nan 8.270 nan 0.000 0.421 45 E N 0.507 120.759 120.200 0.087 0.000 2.077 45 E HA -0.127 4.429 4.350 0.343 0.000 0.193 45 E C 2.037 178.744 176.600 0.178 0.000 0.989 45 E CA 1.356 57.824 56.400 0.114 0.000 0.800 45 E CB -0.039 29.710 29.700 0.081 0.000 0.746 45 E HN 0.327 nan 8.360 nan 0.000 0.452 46 K N -0.379 120.115 120.400 0.156 0.000 2.155 46 K HA -0.034 4.492 4.320 0.343 0.000 0.203 46 K C 1.988 178.840 176.600 0.419 0.000 1.052 46 K CA 1.054 57.510 56.287 0.282 0.000 0.948 46 K CB -0.061 32.478 32.500 0.065 0.000 0.728 46 K HN 0.077 nan 8.250 nan 0.000 0.448 47 M N 0.919 120.668 119.600 0.248 0.000 2.200 47 M HA 0.009 4.695 4.480 0.343 0.000 0.265 47 M C 1.945 178.362 176.300 0.196 0.000 1.066 47 M CA 1.310 56.742 55.300 0.221 0.000 1.127 47 M CB -0.186 32.487 32.600 0.123 0.000 1.379 47 M HN 0.084 nan 8.290 nan 0.000 0.420 48 A N -0.461 122.466 122.820 0.179 0.000 1.902 48 A HA -0.164 4.362 4.320 0.343 0.000 0.217 48 A C 2.138 179.806 177.584 0.139 0.000 1.181 48 A CA 1.733 53.847 52.037 0.128 0.000 0.623 48 A CB -1.326 17.746 19.000 0.120 0.000 0.818 48 A HN 0.629 nan 8.150 nan 0.000 0.443 49 F N 0.063 120.075 119.950 0.103 0.000 2.102 49 F HA -0.138 4.598 4.527 0.347 0.000 0.298 49 F C 1.900 177.748 175.800 0.081 0.000 1.105 49 F CA 1.790 59.866 58.000 0.127 0.000 1.239 49 F CB -0.308 38.813 39.000 0.202 0.000 0.991 49 F HN 0.212 nan 8.300 nan 0.000 0.474 50 L N 0.037 121.393 121.223 0.222 0.000 2.012 50 L HA -0.179 4.367 4.340 0.343 0.000 0.210 50 L C 2.223 179.066 176.870 -0.044 0.000 1.073 50 L CA 1.756 56.610 54.840 0.022 0.000 0.748 50 L CB -1.024 41.152 42.059 0.194 0.000 0.891 50 L HN 0.087 nan 8.230 nan 0.000 0.431 51 V N -0.176 119.734 119.914 -0.006 0.000 2.358 51 V HA -0.266 4.060 4.120 0.343 0.000 0.246 51 V C 2.771 178.780 176.094 -0.141 0.000 1.047 51 V CA 1.829 64.105 62.300 -0.040 0.000 1.035 51 V CB -0.748 31.072 31.823 -0.005 0.000 0.658 51 V HN 0.545 nan 8.190 nan 0.000 0.452 52 R N 0.251 120.601 120.500 -0.251 0.000 2.103 52 R HA -0.189 4.357 4.340 0.343 0.000 0.242 52 R C 1.659 177.585 176.300 -0.623 0.000 1.142 52 R CA 2.039 57.847 56.100 -0.485 0.000 0.960 52 R CB -0.588 29.278 30.300 -0.724 0.000 0.858 52 R HN 0.616 nan 8.270 nan 0.000 0.439 53 Y N -0.185 119.936 120.300 -0.298 0.000 2.555 53 Y HA 0.332 5.088 4.550 0.344 0.000 0.259 53 Y C 0.511 176.238 175.900 -0.289 0.000 1.179 53 Y CA -0.074 57.841 58.100 -0.308 0.000 1.230 53 Y CB 0.475 38.670 38.460 -0.442 0.000 1.146 53 Y HN 0.144 nan 8.280 nan 0.000 0.526 54 S N -1.598 114.038 115.700 -0.108 0.000 2.810 54 S HA 0.248 4.924 4.470 0.343 0.000 0.315 54 S C 1.191 175.767 174.600 -0.039 0.000 1.138 54 S CA -0.094 58.059 58.200 -0.079 0.000 0.889 54 S CB 1.052 64.217 63.200 -0.059 0.000 1.236 54 S HN 0.104 nan 8.310 nan 0.000 0.548 55 S N -0.555 115.142 115.700 -0.004 0.000 2.474 55 S HA 0.253 4.929 4.470 0.343 0.000 0.235 55 S C 1.724 176.360 174.600 0.060 0.000 0.997 55 S CA 1.040 59.253 58.200 0.021 0.000 0.949 55 S CB -1.216 62.007 63.200 0.038 0.000 0.766 55 S HN 2.412 nan 8.310 nan 0.000 0.517 56 G N -0.090 108.750 108.800 0.067 0.000 2.205 56 G HA2 -0.333 3.833 3.960 0.343 0.000 0.261 56 G HA3 -0.333 3.833 3.960 0.343 0.000 0.261 56 G C -0.035 174.959 174.900 0.156 0.000 0.980 56 G CA 0.332 45.483 45.100 0.085 0.000 0.632 56 G HN 0.621 nan 8.290 nan 0.000 0.533 57 Y N 2.331 122.650 120.300 0.031 0.000 2.667 57 Y HA 0.495 5.063 4.550 0.031 0.000 0.340 57 Y C 0.894 176.839 175.900 0.076 0.000 1.303 57 Y CA -0.737 57.393 58.100 0.051 0.000 1.769 57 Y CB 0.001 38.489 38.460 0.048 0.000 1.804 57 Y HN 0.126 nan 8.280 nan 0.000 0.451 58 V N 3.611 123.548 119.914 0.038 0.000 2.479 58 V HA 0.000 4.326 4.120 0.343 0.000 0.281 58 V C 0.391 176.485 176.094 -0.001 0.000 1.031 58 V CA -0.286 62.040 62.300 0.044 0.000 1.038 58 V CB -0.460 31.399 31.823 0.060 0.000 0.981 58 V HN 0.661 nan 8.190 nan 0.000 0.478 59 C N 4.666 123.995 119.300 0.048 0.000 2.454 59 C HA 0.718 5.384 4.460 0.343 0.000 0.336 59 C C 0.204 175.224 174.990 0.049 0.000 1.189 59 C CA -0.719 58.324 59.018 0.041 0.000 1.877 59 C CB 1.651 29.431 27.740 0.067 0.000 2.348 59 C HN 0.612 nan 8.230 nan 0.000 0.508 60 V N 3.466 123.398 119.914 0.031 0.000 2.327 60 V HA 0.273 4.599 4.120 0.343 0.000 0.272 60 V C -2.448 173.654 176.094 0.014 0.000 1.019 60 V CA -1.189 61.128 62.300 0.029 0.000 0.814 60 V CB 1.052 32.888 31.823 0.020 0.000 1.040 60 V HN 0.735 nan 8.190 nan 0.000 0.440 61 P HA 0.305 nan 4.420 nan 0.000 0.267 61 P C -0.680 176.624 177.300 0.007 0.000 1.205 61 P CA 0.407 63.513 63.100 0.010 0.000 0.765 61 P CB 0.627 32.345 31.700 0.030 0.000 0.828 62 L N 1.317 122.534 121.223 -0.009 0.000 2.376 62 L HA 0.486 5.032 4.340 0.343 0.000 0.258 62 L C 0.411 177.273 176.870 -0.013 0.000 1.013 62 L CA -0.983 53.849 54.840 -0.012 0.000 0.822 62 L CB 2.148 44.190 42.059 -0.029 0.000 1.388 62 L HN 0.268 nan 8.230 nan 0.000 0.413 63 S N -1.038 114.656 115.700 -0.010 0.000 2.603 63 S HA 0.171 4.847 4.470 0.343 0.000 0.268 63 S C 0.652 175.244 174.600 -0.015 0.000 1.317 63 S CA -0.498 57.696 58.200 -0.010 0.000 1.012 63 S CB 1.248 64.445 63.200 -0.005 0.000 0.926 63 S HN 0.724 nan 8.310 nan 0.000 0.539 64 E N 0.647 120.839 120.200 -0.013 0.000 2.110 64 E HA -0.183 4.373 4.350 0.343 0.000 0.193 64 E C 1.895 178.487 176.600 -0.013 0.000 0.988 64 E CA 1.278 57.670 56.400 -0.014 0.000 0.804 64 E CB -0.090 29.603 29.700 -0.011 0.000 0.745 64 E HN 0.832 nan 8.360 nan 0.000 0.458 65 E N 0.342 120.537 120.200 -0.009 0.000 2.077 65 E HA -0.225 4.331 4.350 0.343 0.000 0.193 65 E C 2.143 178.738 176.600 -0.008 0.000 0.989 65 E CA 0.832 57.228 56.400 -0.006 0.000 0.800 65 E CB 0.104 29.803 29.700 -0.003 0.000 0.746 65 E HN -0.072 nan 8.360 nan 0.000 0.452 66 R N 0.662 121.155 120.500 -0.011 0.000 2.075 66 R HA -0.045 4.501 4.340 0.343 0.000 0.232 66 R C 1.900 178.182 176.300 -0.031 0.000 1.126 66 R CA 1.627 57.719 56.100 -0.015 0.000 0.963 66 R CB -0.664 29.628 30.300 -0.013 0.000 0.858 66 R HN 0.143 nan 8.270 nan 0.000 0.435 67 A N 0.670 123.468 122.820 -0.037 0.000 1.933 67 A HA -0.147 4.379 4.320 0.343 0.000 0.218 67 A C 1.795 179.354 177.584 -0.042 0.000 1.175 67 A CA 1.701 53.706 52.037 -0.053 0.000 0.628 67 A CB -0.610 18.363 19.000 -0.044 0.000 0.814 67 A HN 0.433 nan 8.150 nan 0.000 0.444 68 N N -0.408 118.277 118.700 -0.024 0.000 2.188 68 N HA -0.174 4.772 4.740 0.343 0.000 0.184 68 N C 1.871 177.375 175.510 -0.010 0.000 1.018 68 N CA 1.525 54.566 53.050 -0.015 0.000 0.858 68 N CB -0.467 38.015 38.487 -0.008 0.000 0.989 68 N HN 0.765 nan 8.380 nan 0.000 0.426 69 Q N 0.434 120.229 119.800 -0.008 0.000 2.124 69 Q HA 0.000 4.546 4.340 0.343 0.000 0.202 69 Q C 1.414 177.418 176.000 0.007 0.000 0.977 69 Q CA 0.886 56.692 55.803 0.005 0.000 0.850 69 Q CB 0.049 28.794 28.738 0.011 0.000 0.901 69 Q HN 0.339 nan 8.270 nan 0.000 0.429 70 L N 0.626 121.835 121.223 -0.023 0.000 2.591 70 L HA 0.095 4.641 4.340 0.343 0.000 0.228 70 L C -0.254 176.585 176.870 -0.051 0.000 1.133 70 L CA 0.151 54.962 54.840 -0.048 0.000 0.880 70 L CB -0.041 41.912 42.059 -0.176 0.000 1.033 70 L HN 0.250 nan 8.230 nan 0.000 0.450 71 E N 0.804 120.987 120.200 -0.028 0.000 2.271 71 E HA -0.211 4.345 4.350 0.343 0.000 0.223 71 E C -0.396 176.182 176.600 -0.038 0.000 1.223 71 E CA 0.183 56.572 56.400 -0.018 0.000 0.704 71 E CB -1.463 28.241 29.700 0.008 0.000 1.194 71 E HN 0.436 nan 8.360 nan 0.000 0.375 72 L N 1.101 122.289 121.223 -0.057 0.000 2.435 72 L HA 0.350 4.896 4.340 0.343 0.000 0.253 72 L C -1.744 175.107 176.870 -0.033 0.000 1.087 72 L CA -1.736 53.067 54.840 -0.063 0.000 0.950 72 L CB 0.381 42.375 42.059 -0.108 0.000 1.304 72 L HN -0.038 nan 8.230 nan 0.000 0.453 73 P HA 0.251 nan 4.420 nan 0.000 0.274 73 P C -2.635 174.669 177.300 0.005 0.000 1.237 73 P CA -1.662 61.435 63.100 -0.005 0.000 0.793 73 P CB 0.089 31.789 31.700 -0.001 0.000 0.977 74 P HA 0.060 nan 4.420 nan 0.000 0.265 74 P C 1.403 178.724 177.300 0.036 0.000 1.187 74 P CA 0.292 63.410 63.100 0.029 0.000 0.766 74 P CB 0.167 31.882 31.700 0.025 0.000 0.820 75 M N 3.011 122.647 119.600 0.059 0.000 2.149 75 M HA -0.089 4.597 4.480 0.343 0.000 0.261 75 M C 0.264 176.583 176.300 0.032 0.000 1.064 75 M CA 1.701 57.028 55.300 0.045 0.000 1.102 75 M CB -0.003 32.633 32.600 0.061 0.000 1.369 75 M HN 0.166 nan 8.290 nan 0.000 0.408 76 L N 1.454 122.702 121.223 0.041 0.000 2.294 76 L HA 0.510 5.056 4.340 0.343 0.000 0.283 76 L C -0.081 176.803 176.870 0.024 0.000 1.015 76 L CA -0.260 54.598 54.840 0.029 0.000 0.831 76 L CB 0.525 42.605 42.059 0.035 0.000 1.217 76 L HN 0.159 nan 8.230 nan 0.000 0.420 85 T N -0.602 113.883 114.554 -0.114 0.000 2.760 85 T HA 0.011 4.567 4.350 0.343 0.000 0.485 85 T C 0.365 174.871 174.700 -0.322 0.000 0.803 85 T CA 0.244 62.172 62.100 -0.286 0.000 2.566 85 T CB -1.413 67.234 68.868 -0.367 0.000 1.736 85 T HN 1.815 nan 8.240 nan 0.000 0.624 86 A N 3.992 126.671 122.820 -0.235 0.000 2.915 86 A HA 0.566 5.092 4.320 0.343 0.000 0.292 86 A C 0.133 177.645 177.584 -0.121 0.000 1.632 86 A CA -0.251 51.715 52.037 -0.119 0.000 1.337 86 A CB -0.406 18.555 19.000 -0.064 0.000 1.111 86 A HN 0.649 nan 8.150 nan 0.000 0.569 87 Y N 1.201 121.509 120.300 0.012 0.000 2.411 87 Y HA 0.324 5.076 4.550 0.337 0.000 0.333 87 Y C 1.633 177.527 175.900 -0.009 0.000 1.186 87 Y CA 0.788 58.890 58.100 0.004 0.000 1.381 87 Y CB 0.874 39.346 38.460 0.019 0.000 1.273 87 Y HN 0.648 nan 8.280 nan 0.000 0.546 88 T N -0.436 114.201 114.554 0.139 0.000 2.922 88 T HA 0.565 5.121 4.350 0.343 0.000 0.281 88 T C -0.232 174.498 174.700 0.051 0.000 1.005 88 T CA -0.937 61.200 62.100 0.060 0.000 0.982 88 T CB 0.955 69.828 68.868 0.008 0.000 1.158 88 T HN 0.276 nan 8.240 nan 0.000 0.566 89 I N 2.662 123.241 120.570 0.015 0.000 2.813 89 I HA 0.178 4.554 4.170 0.343 0.000 0.287 89 I C 1.656 177.766 176.117 -0.012 0.000 1.196 89 I CA 0.417 61.716 61.300 -0.001 0.000 1.421 89 I CB 0.454 38.450 38.000 -0.007 0.000 1.365 89 I HN 0.965 nan 8.210 nan 0.000 0.591 90 T N 3.018 117.555 114.554 -0.028 0.000 2.766 90 T HA 0.572 5.128 4.350 0.343 0.000 0.295 90 T C -0.017 174.674 174.700 -0.015 0.000 1.024 90 T CA -0.540 61.538 62.100 -0.037 0.000 1.018 90 T CB 0.954 69.773 68.868 -0.082 0.000 1.002 90 T HN 0.937 nan 8.240 nan 0.000 0.532 91 C N -0.505 118.805 119.300 0.017 0.000 3.321 91 C HA 0.833 5.499 4.460 0.343 0.000 0.329 91 C C -2.060 173.041 174.990 0.186 0.000 1.394 91 C CA -0.972 58.104 59.018 0.096 0.000 1.291 91 C CB 1.211 29.007 27.740 0.093 0.000 1.606 91 C HN 0.927 nan 8.230 nan 0.000 0.463 92 D N 0.304 120.866 120.400 0.270 0.000 2.819 92 D HA 0.469 5.315 4.640 0.343 0.000 0.232 92 D C -1.396 175.103 176.300 0.332 0.000 1.160 92 D CA -0.086 54.088 54.000 0.290 0.000 0.858 92 D CB 1.902 42.840 40.800 0.229 0.000 1.610 92 D HN 0.621 nan 8.370 nan 0.000 0.481 93 F N 2.024 122.033 119.950 0.099 0.000 2.467 93 F HA 0.406 5.136 4.527 0.339 0.000 0.362 93 F C 1.201 176.926 175.800 -0.125 0.000 1.090 93 F CA -0.435 57.441 58.000 -0.208 0.000 1.202 93 F CB 1.005 39.862 39.000 -0.239 0.000 1.113 93 F HN 0.480 nan 8.300 nan 0.000 0.541 94 A N 4.283 126.740 122.820 -0.605 0.000 1.845 94 A HA -0.177 4.349 4.320 0.343 0.000 0.215 94 A C 1.029 178.391 177.584 -0.371 0.000 1.195 94 A CA 1.105 52.901 52.037 -0.400 0.000 0.616 94 A CB -0.885 17.894 19.000 -0.368 0.000 0.832 94 A HN 0.780 nan 8.150 nan 0.000 0.443 95 E N -0.816 119.011 120.200 -0.621 0.000 2.265 95 E HA 0.370 4.926 4.350 0.343 0.000 0.272 95 E C 0.794 177.387 176.600 -0.011 0.000 1.067 95 E CA 0.513 56.742 56.400 -0.285 0.000 0.900 95 E CB -0.196 29.338 29.700 -0.277 0.000 1.017 95 E HN 0.791 nan 8.360 nan 0.000 0.431 96 G N 3.237 112.066 108.800 0.049 0.000 2.201 96 G HA2 -0.246 3.920 3.960 0.343 0.000 0.212 96 G HA3 -0.246 3.920 3.960 0.343 0.000 0.212 96 G C 0.230 175.251 174.900 0.203 0.000 0.994 96 G CA 0.153 45.347 45.100 0.157 0.000 0.644 96 G HN 0.786 nan 8.290 nan 0.000 0.508 97 T N -1.975 112.655 114.554 0.127 0.000 2.932 97 T HA 0.790 5.346 4.350 0.343 0.000 0.289 97 T C 0.870 175.610 174.700 0.066 0.000 1.039 97 T CA 0.872 63.052 62.100 0.132 0.000 1.024 97 T CB 2.394 71.335 68.868 0.122 0.000 1.090 97 T HN 0.928 nan 8.240 nan 0.000 0.496 98 T N -2.164 112.423 114.554 0.055 0.000 3.429 98 T HA 0.126 4.682 4.350 0.343 0.000 0.212 98 T C 2.065 176.766 174.700 0.002 0.000 0.980 98 T CA 0.771 62.883 62.100 0.019 0.000 1.201 98 T CB -0.862 68.009 68.868 0.004 0.000 1.289 98 T HN 0.748 nan 8.240 nan 0.000 0.346 99 T N -0.742 113.796 114.554 -0.027 0.000 2.995 99 T HA 0.334 4.890 4.350 0.343 0.000 0.269 99 T C 2.174 176.726 174.700 -0.246 0.000 1.091 99 T CA 1.532 63.574 62.100 -0.096 0.000 1.128 99 T CB -0.953 67.856 68.868 -0.099 0.000 0.891 99 T HN 1.406 nan 8.240 nan 0.000 0.492 100 G N 1.176 109.890 108.800 -0.143 0.000 2.507 100 G HA2 -0.334 3.832 3.960 0.343 0.000 0.240 100 G HA3 -0.334 3.832 3.960 0.343 0.000 0.240 100 G C 0.737 175.486 174.900 -0.252 0.000 1.119 100 G CA 0.484 45.496 45.100 -0.147 0.000 0.664 100 G HN 0.624 nan 8.290 nan 0.000 0.516 101 I N 2.851 123.137 120.570 -0.473 0.000 3.059 101 I HA 0.312 4.688 4.170 0.343 0.000 0.270 101 I C 1.885 177.962 176.117 -0.068 0.000 1.238 101 I CA 1.204 62.360 61.300 -0.240 0.000 1.478 101 I CB -0.175 37.678 38.000 -0.245 0.000 1.097 101 I HN 0.578 nan 8.210 nan 0.000 0.455 102 S N 0.465 116.138 115.700 -0.046 0.000 2.569 102 S HA 0.237 4.913 4.470 0.343 0.000 0.274 102 S C 1.678 176.309 174.600 0.052 0.000 1.353 102 S CA -0.040 58.171 58.200 0.018 0.000 1.023 102 S CB 0.888 64.117 63.200 0.048 0.000 0.876 102 S HN 0.375 nan 8.310 nan 0.000 0.540 103 A N 1.154 124.014 122.820 0.067 0.000 1.908 103 A HA -0.137 4.389 4.320 0.343 0.000 0.218 103 A C 2.072 179.706 177.584 0.084 0.000 1.181 103 A CA 2.217 54.299 52.037 0.076 0.000 0.627 103 A CB -1.730 17.319 19.000 0.082 0.000 0.818 103 A HN 1.170 nan 8.150 nan 0.000 0.445 104 H N -0.023 119.062 119.070 0.025 0.000 2.319 104 H HA -0.147 4.614 4.556 0.342 0.000 0.299 104 H C 1.535 176.882 175.328 0.031 0.000 1.092 104 H CA 2.216 58.279 56.048 0.025 0.000 1.302 104 H CB -0.136 29.637 29.762 0.018 0.000 1.373 104 H HN 0.409 nan 8.280 nan 0.000 0.497 105 D N -0.072 120.364 120.400 0.060 0.000 2.097 105 D HA -0.084 4.762 4.640 0.343 0.000 0.197 105 D C 2.334 178.636 176.300 0.004 0.000 0.984 105 D CA 0.975 54.991 54.000 0.027 0.000 0.826 105 D CB -0.198 40.660 40.800 0.097 0.000 0.973 105 D HN 0.377 nan 8.370 nan 0.000 0.460 106 R N 0.482 120.997 120.500 0.025 0.000 2.096 106 R HA 0.002 4.548 4.340 0.343 0.000 0.235 106 R C 2.163 178.471 176.300 0.014 0.000 1.127 106 R CA 1.077 57.204 56.100 0.044 0.000 0.968 106 R CB -0.205 30.129 30.300 0.057 0.000 0.861 106 R HN 0.113 nan 8.270 nan 0.000 0.440 107 A N 1.302 124.106 122.820 -0.027 0.000 1.873 107 A HA -0.150 4.376 4.320 0.343 0.000 0.215 107 A C 2.072 179.594 177.584 -0.104 0.000 1.186 107 A CA 0.969 52.974 52.037 -0.053 0.000 0.616 107 A CB -0.440 18.522 19.000 -0.063 0.000 0.823 107 A HN 0.233 nan 8.150 nan 0.000 0.442 108 L N -0.151 120.966 121.223 -0.177 0.000 2.046 108 L HA -0.104 4.442 4.340 0.343 0.000 0.208 108 L C 2.351 179.131 176.870 -0.149 0.000 1.077 108 L CA 2.863 57.583 54.840 -0.201 0.000 0.747 108 L CB -1.214 40.703 42.059 -0.236 0.000 0.896 108 L HN 0.346 nan 8.230 nan 0.000 0.432 109 T N -0.955 113.594 114.554 -0.009 0.000 2.746 109 T HA -0.156 4.400 4.350 0.343 0.000 0.267 109 T C 1.717 176.470 174.700 0.089 0.000 1.039 109 T CA 1.892 64.064 62.100 0.121 0.000 1.142 109 T CB -0.434 68.559 68.868 0.208 0.000 0.866 109 T HN 0.461 nan 8.240 nan 0.000 0.444 110 T N 1.884 116.456 114.554 0.029 0.000 2.708 110 T HA -0.049 4.507 4.350 0.343 0.000 0.266 110 T C 2.157 176.842 174.700 -0.024 0.000 1.037 110 T CA 0.919 63.029 62.100 0.016 0.000 1.146 110 T CB -0.147 68.726 68.868 0.009 0.000 0.865 110 T HN 0.361 nan 8.240 nan 0.000 0.435 111 R N 0.999 121.452 120.500 -0.079 0.000 2.096 111 R HA -0.004 4.541 4.340 0.343 0.000 0.235 111 R C 2.836 179.056 176.300 -0.134 0.000 1.127 111 R CA 1.350 57.385 56.100 -0.109 0.000 0.968 111 R CB -0.359 29.856 30.300 -0.142 0.000 0.861 111 R HN 0.267 nan 8.270 nan 0.000 0.440 112 S N 1.289 116.860 115.700 -0.215 0.000 2.402 112 S HA -0.044 4.632 4.470 0.343 0.000 0.229 112 S C 1.939 176.604 174.600 0.108 0.000 1.021 112 S CA 0.875 58.902 58.200 -0.289 0.000 0.974 112 S CB -0.099 62.573 63.200 -0.880 0.000 0.800 112 S HN 0.217 nan 8.310 nan 0.000 0.484 113 L N 0.794 122.113 121.223 0.160 0.000 2.201 113 L HA -0.058 4.488 4.340 0.343 0.000 0.212 113 L C 2.559 179.452 176.870 0.038 0.000 1.105 113 L CA 1.014 55.912 54.840 0.097 0.000 0.775 113 L CB -0.453 41.608 42.059 0.004 0.000 0.913 113 L HN 0.333 nan 8.230 nan 0.000 0.440 114 A N -1.086 121.744 122.820 0.016 0.000 2.030 114 A HA -0.059 4.467 4.320 0.343 0.000 0.215 114 A C 1.185 178.772 177.584 0.005 0.000 1.164 114 A CA 0.090 52.129 52.037 0.003 0.000 0.697 114 A CB -0.322 18.671 19.000 -0.012 0.000 0.827 114 A HN 0.329 nan 8.150 nan 0.000 0.457 115 N N 0.892 119.590 118.700 -0.004 0.000 2.414 115 N HA 0.044 4.990 4.740 0.343 0.000 0.268 115 N C -1.988 173.539 175.510 0.029 0.000 1.286 115 N CA -1.094 51.952 53.050 -0.006 0.000 0.896 115 N CB 1.057 39.517 38.487 -0.044 0.000 1.093 115 N HN 0.008 nan 8.380 nan 0.000 0.480 116 P HA -0.052 nan 4.420 nan 0.000 0.221 116 P C 0.380 177.707 177.300 0.044 0.000 1.145 116 P CA 1.001 64.120 63.100 0.031 0.000 0.795 116 P CB 0.335 32.047 31.700 0.020 0.000 0.775 117 N N -1.494 117.232 118.700 0.043 0.000 2.412 117 N HA 0.038 4.984 4.740 0.343 0.000 0.184 117 N C 0.316 175.878 175.510 0.087 0.000 1.101 117 N CA 0.410 53.492 53.050 0.053 0.000 0.881 117 N CB -0.177 38.333 38.487 0.038 0.000 0.969 117 N HN 0.085 nan 8.380 nan 0.000 0.459 118 S N 1.044 116.816 115.700 0.120 0.000 2.572 118 S HA 0.186 4.862 4.470 0.343 0.000 0.279 118 S C 0.525 175.266 174.600 0.236 0.000 1.341 118 S CA 0.094 58.423 58.200 0.216 0.000 1.043 118 S CB 1.086 64.488 63.200 0.336 0.000 0.887 118 S HN 0.121 nan 8.310 nan 0.000 0.516 119 K N 2.014 122.572 120.400 0.265 0.000 2.340 119 K HA 0.356 4.882 4.320 0.343 0.000 0.244 119 K C -2.122 174.662 176.600 0.307 0.000 0.973 119 K CA -2.283 54.132 56.287 0.214 0.000 0.828 119 K CB 0.949 33.524 32.500 0.126 0.000 1.226 119 K HN 0.142 nan 8.250 nan 0.000 0.437 120 P HA -0.272 nan 4.420 nan 0.000 0.215 120 P C 0.964 178.411 177.300 0.245 0.000 1.157 120 P CA 1.395 64.622 63.100 0.211 0.000 0.874 120 P CB 0.192 31.954 31.700 0.104 0.000 0.790 121 Q N -0.854 119.032 119.800 0.145 0.000 2.541 121 Q HA -0.123 4.423 4.340 0.343 0.000 0.215 121 Q C 0.501 176.516 176.000 0.025 0.000 0.977 121 Q CA 1.299 57.150 55.803 0.081 0.000 0.934 121 Q CB -0.959 27.800 28.738 0.036 0.000 0.988 121 Q HN 0.272 nan 8.270 nan 0.000 0.521 122 D N 0.069 120.489 120.400 0.034 0.000 2.347 122 D HA 0.105 4.951 4.640 0.343 0.000 0.213 122 D C -0.438 175.546 176.300 -0.528 0.000 0.985 122 D CA 0.356 54.182 54.000 -0.290 0.000 0.879 122 D CB 0.002 40.643 40.800 -0.265 0.000 0.919 122 D HN 0.169 nan 8.370 nan 0.000 0.526 123 F N 0.075 120.017 119.950 -0.015 0.000 2.507 123 F HA 0.464 5.195 4.527 0.339 0.000 0.327 123 F C 0.512 176.307 175.800 -0.008 0.000 1.068 123 F CA -1.083 56.926 58.000 0.016 0.000 0.965 123 F CB 1.488 40.541 39.000 0.088 0.000 1.192 123 F HN -0.377 nan 8.300 nan 0.000 0.476 124 I N 2.248 122.926 120.570 0.179 0.000 2.392 124 I HA 0.403 4.779 4.170 0.343 0.000 0.295 124 I C -0.730 175.455 176.117 0.113 0.000 0.985 124 I CA -0.700 60.660 61.300 0.101 0.000 1.221 124 I CB 1.607 39.642 38.000 0.058 0.000 1.366 124 I HN 0.510 nan 8.210 nan 0.000 0.467 125 K N 6.529 126.970 120.400 0.069 0.000 2.443 125 K HA 0.516 5.041 4.320 0.343 0.000 0.252 125 K C -2.348 174.260 176.600 0.013 0.000 0.933 125 K CA -1.443 54.868 56.287 0.039 0.000 0.792 125 K CB 1.901 34.422 32.500 0.035 0.000 1.185 125 K HN 0.407 nan 8.250 nan 0.000 0.425 126 P HA 0.359 nan 4.420 nan 0.000 0.277 126 P C -0.355 176.912 177.300 -0.054 0.000 1.276 126 P CA -0.364 62.714 63.100 -0.037 0.000 0.788 126 P CB 1.037 32.699 31.700 -0.064 0.000 1.114 127 G N -1.575 107.163 108.800 -0.104 0.000 3.003 127 G HA2 0.274 4.440 3.960 0.343 0.000 0.243 127 G HA3 0.274 4.440 3.960 0.343 0.000 0.243 127 G C -0.166 174.517 174.900 -0.361 0.000 1.176 127 G CA -0.310 44.712 45.100 -0.130 0.000 0.812 127 G HN 0.655 nan 8.290 nan 0.000 0.584 128 H N -0.724 118.364 119.070 0.030 0.000 2.784 128 H HA 0.372 5.119 4.556 0.319 0.000 0.273 128 H C -0.129 175.192 175.328 -0.011 0.000 1.112 128 H CA 0.016 56.069 56.048 0.008 0.000 1.162 128 H CB 1.317 31.094 29.762 0.025 0.000 1.586 128 H HN -0.007 nan 8.280 nan 0.000 0.548 129 I N 1.894 122.506 120.570 0.070 0.000 2.530 129 I HA 0.188 4.564 4.170 0.343 0.000 0.297 129 I C -0.146 175.957 176.117 -0.023 0.000 1.011 129 I CA -0.800 60.519 61.300 0.032 0.000 1.107 129 I CB 2.617 40.662 38.000 0.075 0.000 1.285 129 I HN 0.008 nan 8.210 nan 0.000 0.436 130 L N 7.915 129.106 121.223 -0.053 0.000 2.297 130 L HA 0.368 4.914 4.340 0.343 0.000 0.277 130 L C -2.329 174.558 176.870 0.028 0.000 1.040 130 L CA -1.410 53.413 54.840 -0.028 0.000 0.867 130 L CB 0.727 42.732 42.059 -0.089 0.000 1.244 130 L HN 0.267 nan 8.230 nan 0.000 0.433 131 P HA 0.282 nan 4.420 nan 0.000 0.275 131 P C -0.858 176.446 177.300 0.006 0.000 1.228 131 P CA -0.125 62.972 63.100 -0.004 0.000 0.786 131 P CB 0.865 32.538 31.700 -0.045 0.000 0.927 132 L N 2.580 123.787 121.223 -0.027 0.000 2.354 132 L HA 0.546 5.092 4.340 0.343 0.000 0.269 132 L C 0.493 177.332 176.870 -0.052 0.000 1.005 132 L CA -0.870 53.928 54.840 -0.070 0.000 0.819 132 L CB 2.177 44.167 42.059 -0.114 0.000 1.311 132 L HN 0.179 nan 8.230 nan 0.000 0.423 133 R N 1.843 122.309 120.500 -0.057 0.000 2.215 133 R HA 0.553 5.099 4.340 0.343 0.000 0.337 133 R C -0.326 175.952 176.300 -0.037 0.000 1.010 133 R CA -0.488 55.589 56.100 -0.038 0.000 0.871 133 R CB 1.479 31.762 30.300 -0.029 0.000 1.134 133 R HN 0.688 nan 8.270 nan 0.000 0.477 134 A N 3.216 126.020 122.820 -0.026 0.000 2.401 134 A HA 0.278 4.804 4.320 0.343 0.000 0.259 134 A C 0.683 178.258 177.584 -0.016 0.000 1.103 134 A CA -0.657 51.368 52.037 -0.020 0.000 0.789 134 A CB 0.460 19.454 19.000 -0.010 0.000 1.035 134 A HN 0.619 nan 8.150 nan 0.000 0.491 135 V N 0.782 120.688 119.914 -0.015 0.000 2.811 135 V HA 0.390 4.716 4.120 0.343 0.000 0.302 135 V C -2.536 173.553 176.094 -0.009 0.000 1.063 135 V CA -1.844 60.449 62.300 -0.012 0.000 1.088 135 V CB 0.079 31.895 31.823 -0.011 0.000 0.982 135 V HN 0.706 nan 8.190 nan 0.000 0.485 136 P HA 0.348 nan 4.420 nan 0.000 0.265 136 P C 0.954 178.250 177.300 -0.007 0.000 1.193 136 P CA 1.643 64.739 63.100 -0.007 0.000 0.765 136 P CB 0.824 32.520 31.700 -0.006 0.000 0.823 137 G N 1.519 110.315 108.800 -0.007 0.000 2.213 137 G HA2 -0.296 3.870 3.960 0.343 0.000 0.236 137 G HA3 -0.296 3.870 3.960 0.343 0.000 0.236 137 G C 0.451 175.347 174.900 -0.007 0.000 0.991 137 G CA 0.075 45.170 45.100 -0.007 0.000 0.629 137 G HN 0.561 nan 8.290 nan 0.000 0.517 138 L N -1.697 119.522 121.223 -0.007 0.000 5.840 138 L HA -0.366 4.179 4.340 0.343 0.000 0.053 138 L C 2.454 179.320 176.870 -0.007 0.000 2.327 138 L CA 1.924 56.760 54.840 -0.007 0.000 1.715 138 L CB -1.400 40.653 42.059 -0.009 0.000 2.706 138 L HN 0.170 nan 8.230 nan 0.000 0.957 139 L N -0.321 120.898 121.223 -0.008 0.000 2.349 139 L HA -0.161 4.385 4.340 0.343 0.000 0.220 139 L C 2.344 179.210 176.870 -0.007 0.000 1.130 139 L CA 1.370 56.206 54.840 -0.007 0.000 0.791 139 L CB -0.488 41.564 42.059 -0.012 0.000 0.918 139 L HN 0.405 nan 8.230 nan 0.000 0.444 140 K N -0.413 119.982 120.400 -0.008 0.000 2.418 140 K HA -0.102 4.424 4.320 0.343 0.000 0.195 140 K C 1.785 178.380 176.600 -0.008 0.000 1.035 140 K CA 0.416 56.697 56.287 -0.009 0.000 1.003 140 K CB 0.276 32.769 32.500 -0.010 0.000 0.793 140 K HN -0.002 nan 8.250 nan 0.000 0.494 141 K N 0.554 120.950 120.400 -0.006 0.000 2.387 141 K HA 0.135 4.661 4.320 0.343 0.000 0.197 141 K C -0.175 176.422 176.600 -0.004 0.000 1.127 141 K CA 0.267 56.551 56.287 -0.006 0.000 0.950 141 K CB 0.829 33.325 32.500 -0.006 0.000 1.017 141 K HN -0.162 nan 8.250 nan 0.000 0.519 142 R N 0.397 120.895 120.500 -0.003 0.000 2.508 142 R HA 0.288 4.834 4.340 0.343 0.000 0.283 142 R C -1.104 175.200 176.300 0.006 0.000 1.120 142 R CA -0.406 55.694 56.100 0.000 0.000 0.958 142 R CB 0.864 31.163 30.300 -0.003 0.000 1.215 142 R HN -0.073 nan 8.270 nan 0.000 0.427 143 R N 2.447 122.954 120.500 0.011 0.000 4.263 143 R HA 0.167 4.713 4.340 0.343 0.000 0.248 143 R C 0.326 176.659 176.300 0.056 0.000 1.796 143 R CA 0.092 56.204 56.100 0.021 0.000 1.518 143 R CB 0.816 31.125 30.300 0.014 0.000 1.342 143 R HN 0.588 nan 8.270 nan 0.000 0.706 144 G N -1.484 107.351 108.800 0.058 0.000 2.502 144 G HA2 0.088 4.254 3.960 0.343 0.000 0.305 144 G HA3 0.088 4.254 3.960 0.343 0.000 0.305 144 G C 0.292 175.299 174.900 0.179 0.000 1.190 144 G CA -0.593 44.570 45.100 0.106 0.000 0.933 144 G HN 0.441 nan 8.290 nan 0.000 0.503 145 H N -0.398 118.667 119.070 -0.009 0.000 2.495 145 H HA -0.072 4.689 4.556 0.343 0.000 0.287 145 H C 2.494 177.824 175.328 0.003 0.000 1.033 145 H CA 1.205 57.256 56.048 0.005 0.000 1.307 145 H CB 0.367 30.140 29.762 0.018 0.000 1.401 145 H HN 0.435 nan 8.280 nan 0.000 0.555 146 T N 0.892 115.511 114.554 0.108 0.000 2.674 146 T HA -0.128 4.428 4.350 0.343 0.000 0.265 146 T C 1.771 176.488 174.700 0.029 0.000 1.039 146 T CA 1.341 63.465 62.100 0.040 0.000 1.150 146 T CB -0.107 68.751 68.868 -0.016 0.000 0.864 146 T HN 0.333 nan 8.240 nan 0.000 0.427 147 E N 1.260 121.473 120.200 0.022 0.000 2.153 147 E HA 0.070 4.626 4.350 0.343 0.000 0.194 147 E C 2.282 178.881 176.600 -0.002 0.000 0.988 147 E CA 0.932 57.336 56.400 0.007 0.000 0.811 147 E CB -0.490 29.212 29.700 0.004 0.000 0.746 147 E HN 0.488 nan 8.360 nan 0.000 0.466 148 A N 0.924 123.744 122.820 0.000 0.000 1.902 148 A HA -0.074 4.452 4.320 0.343 0.000 0.217 148 A C 2.352 179.913 177.584 -0.039 0.000 1.181 148 A CA 1.781 53.795 52.037 -0.038 0.000 0.623 148 A CB -0.801 18.154 19.000 -0.075 0.000 0.818 148 A HN 0.293 nan 8.150 nan 0.000 0.443 149 A N -0.515 122.314 122.820 0.013 0.000 1.877 149 A HA -0.022 4.504 4.320 0.343 0.000 0.216 149 A C 2.213 179.818 177.584 0.034 0.000 1.186 149 A CA 1.873 53.943 52.037 0.056 0.000 0.620 149 A CB -0.994 18.066 19.000 0.101 0.000 0.822 149 A HN 0.424 nan 8.150 nan 0.000 0.443 150 V N -0.245 119.681 119.914 0.020 0.000 2.427 150 V HA -0.268 4.058 4.120 0.343 0.000 0.248 150 V C 2.692 178.774 176.094 -0.020 0.000 1.051 150 V CA 2.288 64.595 62.300 0.012 0.000 1.048 150 V CB -0.778 31.049 31.823 0.008 0.000 0.666 150 V HN 0.715 nan 8.190 nan 0.000 0.456 151 Q N 0.035 119.810 119.800 -0.041 0.000 2.050 151 Q HA -0.151 4.395 4.340 0.343 0.000 0.202 151 Q C 2.103 178.030 176.000 -0.123 0.000 0.980 151 Q CA 1.831 57.598 55.803 -0.059 0.000 0.840 151 Q CB -0.332 28.374 28.738 -0.052 0.000 0.898 151 Q HN 0.601 nan 8.270 nan 0.000 0.424 152 L N -0.444 120.646 121.223 -0.222 0.000 2.012 152 L HA -0.215 4.330 4.340 0.343 0.000 0.210 152 L C 2.460 179.049 176.870 -0.469 0.000 1.073 152 L CA 1.448 55.992 54.840 -0.494 0.000 0.748 152 L CB -0.489 41.047 42.059 -0.871 0.000 0.891 152 L HN 0.194 nan 8.230 nan 0.000 0.431 153 S N -0.996 114.585 115.700 -0.198 0.000 2.368 153 S HA -0.178 4.498 4.470 0.343 0.000 0.225 153 S C 1.985 176.596 174.600 0.018 0.000 1.030 153 S CA 1.791 60.036 58.200 0.075 0.000 0.999 153 S CB -0.297 62.998 63.200 0.159 0.000 0.844 153 S HN 0.456 nan 8.310 nan 0.000 0.459 154 T N 2.853 117.397 114.554 -0.017 0.000 2.708 154 T HA 0.027 4.583 4.350 0.343 0.000 0.266 154 T C 1.743 176.438 174.700 -0.009 0.000 1.037 154 T CA 1.000 63.096 62.100 -0.006 0.000 1.146 154 T CB -0.444 68.419 68.868 -0.008 0.000 0.865 154 T HN 0.254 nan 8.240 nan 0.000 0.435 155 L N 0.713 121.915 121.223 -0.035 0.000 2.191 155 L HA -0.018 4.528 4.340 0.343 0.000 0.212 155 L C 2.682 179.543 176.870 -0.015 0.000 1.103 155 L CA 0.890 55.721 54.840 -0.016 0.000 0.769 155 L CB -0.479 41.558 42.059 -0.038 0.000 0.908 155 L HN 0.230 nan 8.230 nan 0.000 0.438 156 A N -0.508 122.297 122.820 -0.026 0.000 2.238 156 A HA 0.289 4.815 4.320 0.343 0.000 0.208 156 A C 1.746 179.357 177.584 0.045 0.000 1.177 156 A CA 0.659 52.712 52.037 0.028 0.000 0.804 156 A CB -0.455 18.616 19.000 0.117 0.000 0.823 156 A HN 0.497 nan 8.150 nan 0.000 0.482 157 G N -1.201 107.618 108.800 0.031 0.000 2.153 157 G HA2 -0.230 3.936 3.960 0.343 0.000 0.252 157 G HA3 -0.230 3.936 3.960 0.343 0.000 0.252 157 G C 0.113 175.032 174.900 0.033 0.000 0.994 157 G CA 0.653 45.770 45.100 0.029 0.000 0.698 157 G HN 0.460 nan 8.290 nan 0.000 0.521 158 L N -0.730 120.522 121.223 0.049 0.000 2.397 158 L HA 0.541 5.087 4.340 0.343 0.000 0.266 158 L C 0.848 177.742 176.870 0.040 0.000 1.040 158 L CA -1.398 53.471 54.840 0.049 0.000 0.800 158 L CB 0.379 42.488 42.059 0.083 0.000 1.324 158 L HN -0.030 nan 8.230 nan 0.000 0.469 159 Q N 2.090 121.909 119.800 0.031 0.000 2.361 159 Q HA 0.082 4.627 4.340 0.343 0.000 0.276 159 Q C -2.051 173.969 176.000 0.034 0.000 1.022 159 Q CA -1.455 54.363 55.803 0.024 0.000 0.898 159 Q CB 0.080 28.827 28.738 0.015 0.000 1.246 159 Q HN 0.236 nan 8.270 nan 0.000 0.410 160 P HA 0.122 nan 4.420 nan 0.000 0.235 160 P C -1.204 176.111 177.300 0.026 0.000 1.720 160 P CA 0.257 63.371 63.100 0.024 0.000 1.003 160 P CB -0.168 31.540 31.700 0.013 0.000 1.968 161 A N 0.822 123.667 122.820 0.042 0.000 2.517 161 A HA 0.773 5.299 4.320 0.343 0.000 0.297 161 A C -0.337 177.288 177.584 0.069 0.000 1.050 161 A CA -0.492 51.568 52.037 0.039 0.000 0.694 161 A CB 1.751 20.762 19.000 0.019 0.000 1.277 161 A HN 0.364 nan 8.150 nan 0.000 0.400 162 G N -0.896 107.948 108.800 0.073 0.000 2.798 162 G HA2 0.765 4.931 3.960 0.343 0.000 0.286 162 G HA3 0.765 4.931 3.960 0.343 0.000 0.286 162 G C -1.566 173.382 174.900 0.079 0.000 1.389 162 G CA -0.301 44.863 45.100 0.107 0.000 0.894 162 G HN 1.862 nan 8.290 nan 0.000 0.488 163 V N 0.832 120.805 119.914 0.098 0.000 2.808 163 V HA 0.760 5.086 4.120 0.343 0.000 0.308 163 V C -1.193 175.001 176.094 0.167 0.000 1.099 163 V CA -0.704 61.660 62.300 0.107 0.000 0.920 163 V CB 1.546 33.421 31.823 0.086 0.000 1.014 163 V HN 1.117 nan 8.190 nan 0.000 0.425 164 I N 4.284 124.948 120.570 0.156 0.000 3.191 164 I HA 0.905 5.281 4.170 0.343 0.000 0.313 164 I C -0.997 175.208 176.117 0.147 0.000 1.193 164 I CA -0.859 60.546 61.300 0.175 0.000 0.968 164 I CB 1.242 39.345 38.000 0.170 0.000 1.262 164 I HN 0.888 nan 8.210 nan 0.000 0.456 165 C N 2.273 121.652 119.300 0.132 0.000 3.289 165 C HA 0.464 5.130 4.460 0.343 0.000 0.354 165 C C -1.073 173.954 174.990 0.061 0.000 1.201 165 C CA -0.277 58.800 59.018 0.100 0.000 1.199 165 C CB 1.925 29.714 27.740 0.081 0.000 1.511 165 C HN 0.968 nan 8.230 nan 0.000 0.506 166 E N 2.673 122.902 120.200 0.048 0.000 2.290 166 E HA 0.447 5.003 4.350 0.343 0.000 0.277 166 E C -0.504 176.064 176.600 -0.054 0.000 1.035 166 E CA 0.126 56.532 56.400 0.010 0.000 0.873 166 E CB 0.466 30.172 29.700 0.011 0.000 1.029 166 E HN 0.489 nan 8.360 nan 0.000 0.419 167 L N 3.220 124.377 121.223 -0.110 0.000 2.453 167 L HA 0.218 4.764 4.340 0.343 0.000 0.272 167 L C -0.116 176.667 176.870 -0.145 0.000 1.182 167 L CA -0.389 54.319 54.840 -0.219 0.000 0.858 167 L CB 0.265 42.109 42.059 -0.357 0.000 1.120 167 L HN 0.387 nan 8.230 nan 0.000 0.474 168 V N 0.987 120.822 119.914 -0.131 0.000 2.789 168 V HA 0.556 4.882 4.120 0.343 0.000 0.311 168 V C -0.253 175.818 176.094 -0.040 0.000 1.073 168 V CA -1.203 61.056 62.300 -0.068 0.000 0.921 168 V CB 1.839 33.635 31.823 -0.045 0.000 1.009 168 V HN 0.664 nan 8.190 nan 0.000 0.426 169 R N 2.359 122.850 120.500 -0.016 0.000 2.491 169 R HA 0.264 4.809 4.340 0.343 0.000 0.283 169 R C 0.323 176.642 176.300 0.033 0.000 1.072 169 R CA -0.266 55.846 56.100 0.019 0.000 1.048 169 R CB 0.587 30.896 30.300 0.016 0.000 0.983 169 R HN 0.800 nan 8.270 nan 0.000 0.450 170 D N 2.583 123.023 120.400 0.067 0.000 2.178 170 D HA -0.123 4.723 4.640 0.343 0.000 0.202 170 D C 1.143 177.463 176.300 0.035 0.000 0.974 170 D CA 1.372 55.406 54.000 0.057 0.000 0.841 170 D CB 0.277 41.132 40.800 0.092 0.000 0.953 170 D HN 0.518 nan 8.370 nan 0.000 0.478 171 E N 0.668 120.890 120.200 0.036 0.000 2.051 171 E HA -0.152 4.404 4.350 0.343 0.000 0.192 171 E C 0.932 177.541 176.600 0.014 0.000 0.991 171 E CA 1.692 58.106 56.400 0.025 0.000 0.799 171 E CB 0.013 29.728 29.700 0.025 0.000 0.748 171 E HN 0.427 nan 8.360 nan 0.000 0.449 172 D N -3.420 116.987 120.400 0.011 0.000 2.538 172 D HA 0.212 5.058 4.640 0.343 0.000 0.241 172 D C 0.939 177.238 176.300 -0.002 0.000 1.297 172 D CA 0.336 54.339 54.000 0.004 0.000 0.804 172 D CB 0.264 41.066 40.800 0.004 0.000 1.122 172 D HN 0.165 nan 8.370 nan 0.000 0.519 173 G N 0.686 109.484 108.800 -0.002 0.000 2.168 173 G HA2 -0.292 3.874 3.960 0.343 0.000 0.263 173 G HA3 -0.292 3.874 3.960 0.343 0.000 0.263 173 G C 0.046 174.938 174.900 -0.014 0.000 0.977 173 G CA 0.420 45.514 45.100 -0.010 0.000 0.659 173 G HN 0.408 nan 8.290 nan 0.000 0.533 174 L N 0.007 121.224 121.223 -0.009 0.000 2.417 174 L HA 0.497 5.043 4.340 0.343 0.000 0.268 174 L C 1.247 178.107 176.870 -0.017 0.000 1.158 174 L CA -0.955 53.878 54.840 -0.012 0.000 0.819 174 L CB 0.574 42.630 42.059 -0.006 0.000 1.112 174 L HN 0.081 nan 8.230 nan 0.000 0.458 175 M N 2.450 122.038 119.600 -0.019 0.000 2.249 175 M HA 0.124 4.810 4.480 0.343 0.000 0.340 175 M C 0.060 176.346 176.300 -0.022 0.000 1.166 175 M CA 0.911 56.196 55.300 -0.025 0.000 1.115 175 M CB 0.292 32.880 32.600 -0.020 0.000 1.606 175 M HN 0.392 nan 8.290 nan 0.000 0.448 176 M N 4.232 123.808 119.600 -0.039 0.000 2.227 176 M HA 0.146 4.832 4.480 0.343 0.000 0.349 176 M C 0.424 176.719 176.300 -0.007 0.000 1.443 176 M CA 0.017 55.297 55.300 -0.033 0.000 1.110 176 M CB 0.245 32.796 32.600 -0.081 0.000 1.773 176 M HN 0.462 nan 8.290 nan 0.000 0.463 177 R N 1.623 122.128 120.500 0.008 0.000 2.571 177 R HA 0.203 4.748 4.340 0.343 0.000 0.259 177 R C 1.110 177.429 176.300 0.033 0.000 1.226 177 R CA -0.609 55.506 56.100 0.025 0.000 1.157 177 R CB 0.024 30.339 30.300 0.024 0.000 1.220 177 R HN 0.620 nan 8.270 nan 0.000 0.605 178 L N 1.546 122.798 121.223 0.048 0.000 1.990 178 L HA -0.245 4.301 4.340 0.343 0.000 0.213 178 L C 1.508 178.390 176.870 0.021 0.000 1.072 178 L CA 2.061 56.931 54.840 0.050 0.000 0.755 178 L CB -0.609 41.494 42.059 0.073 0.000 0.889 178 L HN 0.486 nan 8.230 nan 0.000 0.432 179 D N -0.316 120.095 120.400 0.018 0.000 2.116 179 D HA -0.200 4.646 4.640 0.343 0.000 0.193 179 D C 1.849 178.161 176.300 0.020 0.000 0.998 179 D CA 1.632 55.638 54.000 0.009 0.000 0.836 179 D CB -0.307 40.500 40.800 0.011 0.000 0.951 179 D HN 0.438 nan 8.370 nan 0.000 0.449 180 D N -0.520 119.898 120.400 0.029 0.000 2.178 180 D HA -0.068 4.778 4.640 0.343 0.000 0.202 180 D C 2.123 178.469 176.300 0.077 0.000 0.974 180 D CA 0.354 54.382 54.000 0.047 0.000 0.841 180 D CB -0.341 40.480 40.800 0.034 0.000 0.953 180 D HN 0.222 nan 8.370 nan 0.000 0.478 181 C N 0.312 119.644 119.300 0.053 0.000 2.440 181 C HA 0.004 4.670 4.460 0.343 0.000 0.278 181 C C 2.785 177.839 174.990 0.106 0.000 1.295 181 C CA -0.074 58.990 59.018 0.077 0.000 1.738 181 C CB -0.820 26.948 27.740 0.047 0.000 1.987 181 C HN 0.345 nan 8.230 nan 0.000 0.492 182 I N 1.003 121.596 120.570 0.037 0.000 2.226 182 I HA -0.233 4.143 4.170 0.343 0.000 0.245 182 I C 2.742 178.876 176.117 0.028 0.000 1.100 182 I CA 1.672 62.970 61.300 -0.003 0.000 1.374 182 I CB -0.587 37.380 38.000 -0.054 0.000 1.057 182 I HN 0.341 nan 8.210 nan 0.000 0.413 183 Q N 1.302 121.131 119.800 0.048 0.000 2.079 183 Q HA -0.248 4.298 4.340 0.343 0.000 0.200 183 Q C 2.083 178.120 176.000 0.063 0.000 0.974 183 Q CA 1.920 57.746 55.803 0.038 0.000 0.840 183 Q CB -0.752 28.011 28.738 0.043 0.000 0.898 183 Q HN 0.470 nan 8.270 nan 0.000 0.430 184 F N 0.251 120.196 119.950 -0.008 0.000 2.134 184 F HA 0.049 4.785 4.527 0.349 0.000 0.299 184 F C 1.933 177.782 175.800 0.080 0.000 1.097 184 F CA 1.962 59.987 58.000 0.042 0.000 1.264 184 F CB -0.624 38.389 39.000 0.022 0.000 1.001 184 F HN 0.227 nan 8.300 nan 0.000 0.479 185 G N -0.047 108.877 108.800 0.207 0.000 2.422 185 G HA2 -0.235 3.931 3.960 0.343 0.000 0.218 185 G HA3 -0.235 3.931 3.960 0.343 0.000 0.218 185 G C 1.733 176.630 174.900 -0.006 0.000 1.146 185 G CA 0.744 45.912 45.100 0.114 0.000 0.769 185 G HN 0.314 nan 8.290 nan 0.000 0.547 186 K N 0.153 120.530 120.400 -0.037 0.000 2.062 186 K HA 0.002 4.528 4.320 0.343 0.000 0.205 186 K C 2.420 178.935 176.600 -0.142 0.000 1.051 186 K CA 1.112 57.356 56.287 -0.072 0.000 0.941 186 K CB -0.116 32.347 32.500 -0.062 0.000 0.719 186 K HN 0.251 nan 8.250 nan 0.000 0.440 187 K N 0.449 120.708 120.400 -0.235 0.000 2.057 187 K HA -0.152 4.374 4.320 0.343 0.000 0.207 187 K C 1.450 177.723 176.600 -0.546 0.000 1.049 187 K CA 1.330 57.367 56.287 -0.417 0.000 0.931 187 K CB 0.098 32.248 32.500 -0.582 0.000 0.714 187 K HN 0.274 nan 8.250 nan 0.000 0.440 188 H N -1.298 117.581 119.070 -0.319 0.000 2.586 188 H HA 0.157 4.922 4.556 0.348 0.000 0.273 188 H C 0.536 175.767 175.328 -0.161 0.000 0.997 188 H CA 0.666 56.550 56.048 -0.274 0.000 1.177 188 H CB 0.907 30.414 29.762 -0.425 0.000 1.471 188 H HN 0.490 nan 8.280 nan 0.000 0.538 189 G N 1.924 110.698 108.800 -0.044 0.000 2.314 189 G HA2 -0.264 3.902 3.960 0.343 0.000 0.292 189 G HA3 -0.264 3.902 3.960 0.343 0.000 0.292 189 G C -0.091 174.821 174.900 0.021 0.000 1.059 189 G CA 0.120 45.209 45.100 -0.018 0.000 0.982 189 G HN 0.352 nan 8.290 nan 0.000 0.505 190 I N -0.235 120.369 120.570 0.057 0.000 2.406 190 I HA 0.335 4.711 4.170 0.343 0.000 0.290 190 I C 0.645 176.825 176.117 0.106 0.000 0.999 190 I CA -0.942 60.425 61.300 0.112 0.000 1.124 190 I CB 1.629 39.749 38.000 0.200 0.000 1.289 190 I HN -0.000 nan 8.210 nan 0.000 0.441 191 K N 5.369 125.829 120.400 0.100 0.000 2.258 191 K HA 0.499 5.025 4.320 0.343 0.000 0.264 191 K C -0.967 175.701 176.600 0.113 0.000 1.007 191 K CA -0.286 56.052 56.287 0.085 0.000 0.941 191 K CB 0.858 33.403 32.500 0.075 0.000 0.966 191 K HN 0.308 nan 8.250 nan 0.000 0.480 192 I N 3.314 123.944 120.570 0.099 0.000 2.509 192 I HA 0.390 4.766 4.170 0.343 0.000 0.293 192 I C -0.233 176.043 176.117 0.265 0.000 1.020 192 I CA -0.725 60.663 61.300 0.147 0.000 1.088 192 I CB 1.504 39.539 38.000 0.059 0.000 1.267 192 I HN 0.459 nan 8.210 nan 0.000 0.430 193 I N 1.896 122.641 120.570 0.292 0.000 3.279 193 I HA 0.710 5.086 4.170 0.343 0.000 0.315 193 I C -1.538 174.644 176.117 0.108 0.000 1.187 193 I CA -0.975 60.471 61.300 0.244 0.000 0.953 193 I CB 1.926 39.965 38.000 0.064 0.000 1.279 193 I HN 0.732 nan 8.210 nan 0.000 0.465 194 N N 0.495 119.102 118.700 -0.156 0.000 2.262 194 N HA 0.547 5.493 4.740 0.343 0.000 0.295 194 N C 0.237 175.636 175.510 -0.185 0.000 1.161 194 N CA -0.942 51.968 53.050 -0.234 0.000 0.767 194 N CB 2.179 40.365 38.487 -0.500 0.000 1.499 194 N HN 0.631 nan 8.380 nan 0.000 0.476 195 I N 0.116 120.595 120.570 -0.152 0.000 2.208 195 I HA -0.268 4.108 4.170 0.343 0.000 0.245 195 I C 1.320 177.382 176.117 -0.093 0.000 1.097 195 I CA 1.220 62.453 61.300 -0.113 0.000 1.363 195 I CB -0.440 37.508 38.000 -0.087 0.000 1.051 195 I HN 0.608 nan 8.210 nan 0.000 0.413 196 N N 0.523 119.159 118.700 -0.107 0.000 2.149 196 N HA -0.243 4.703 4.740 0.343 0.000 0.188 196 N C 1.831 177.291 175.510 -0.083 0.000 1.019 196 N CA 1.072 54.070 53.050 -0.087 0.000 0.857 196 N CB -0.181 38.246 38.487 -0.100 0.000 0.997 196 N HN 0.355 nan 8.380 nan 0.000 0.426 197 Q N -0.384 119.339 119.800 -0.128 0.000 2.124 197 Q HA -0.122 4.424 4.340 0.343 0.000 0.202 197 Q C 1.712 177.691 176.000 -0.034 0.000 0.977 197 Q CA 0.957 56.701 55.803 -0.098 0.000 0.850 197 Q CB -0.050 28.592 28.738 -0.161 0.000 0.901 197 Q HN 0.281 nan 8.270 nan 0.000 0.429 198 L N -0.323 120.870 121.223 -0.049 0.000 2.109 198 L HA -0.103 4.443 4.340 0.343 0.000 0.207 198 L C 2.136 179.028 176.870 0.038 0.000 1.086 198 L CA 1.130 55.962 54.840 -0.013 0.000 0.760 198 L CB -0.424 41.600 42.059 -0.058 0.000 0.910 198 L HN 0.029 nan 8.230 nan 0.000 0.437 199 V N -0.425 119.491 119.914 0.003 0.000 2.343 199 V HA -0.285 4.041 4.120 0.343 0.000 0.247 199 V C 2.437 178.542 176.094 0.017 0.000 1.051 199 V CA 1.851 64.155 62.300 0.006 0.000 1.036 199 V CB -0.565 31.251 31.823 -0.013 0.000 0.654 199 V HN 0.484 nan 8.190 nan 0.000 0.451 200 E N -0.980 119.232 120.200 0.020 0.000 2.077 200 E HA -0.266 4.290 4.350 0.343 0.000 0.193 200 E C 2.108 178.735 176.600 0.045 0.000 0.989 200 E CA 1.740 58.153 56.400 0.021 0.000 0.800 200 E CB -0.255 29.456 29.700 0.018 0.000 0.746 200 E HN 0.740 nan 8.360 nan 0.000 0.452 201 Y N 1.594 121.871 120.300 -0.039 0.000 2.145 201 Y HA -0.199 4.557 4.550 0.344 0.000 0.286 201 Y C 2.080 177.961 175.900 -0.032 0.000 1.145 201 Y CA 1.698 59.777 58.100 -0.034 0.000 1.148 201 Y CB -0.093 38.344 38.460 -0.038 0.000 0.981 201 Y HN 0.073 nan 8.280 nan 0.000 0.507 202 I N -2.257 118.324 120.570 0.018 0.000 3.291 202 I HA 0.061 4.437 4.170 0.343 0.000 0.279 202 I C 1.533 177.599 176.117 -0.084 0.000 1.294 202 I CA 1.153 62.417 61.300 -0.060 0.000 1.428 202 I CB -0.573 37.442 38.000 0.024 0.000 1.070 202 I HN -0.000 nan 8.210 nan 0.000 0.478 203 S N -0.157 115.499 115.700 -0.072 0.000 2.502 203 S HA 0.313 4.989 4.470 0.343 0.000 0.215 203 S C 0.478 175.031 174.600 -0.078 0.000 1.009 203 S CA -0.168 57.996 58.200 -0.061 0.000 0.908 203 S CB 0.241 63.420 63.200 -0.035 0.000 0.801 203 S HN 0.602 nan 8.310 nan 0.000 0.505 204 K N 0.000 120.332 120.400 -0.113 0.000 2.780 204 K HA 0.000 4.526 4.320 0.343 0.000 0.191 204 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 204 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543