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 3nn1_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKRKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N 0.510 120.902 120.400 -0.014 0.000 2.097 2 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 2 D C 1.895 178.182 176.300 -0.023 0.000 0.984 2 D CA 1.780 55.772 54.000 -0.013 0.000 0.826 2 D CB -0.194 40.600 40.800 -0.010 0.000 0.973 2 D HN 0.423 nan 8.370 nan 0.000 0.460 3 R N 0.260 120.743 120.500 -0.028 0.000 2.094 3 R HA -0.227 4.112 4.340 -0.002 0.000 0.239 3 R C 2.170 178.434 176.300 -0.060 0.000 1.137 3 R CA 2.021 58.094 56.100 -0.044 0.000 0.943 3 R CB -0.373 29.905 30.300 -0.037 0.000 0.850 3 R HN 0.098 nan 8.270 nan 0.000 0.433 4 E N 0.562 120.737 120.200 -0.042 0.000 2.106 4 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 4 E C 1.711 178.283 176.600 -0.046 0.000 0.984 4 E CA 1.673 58.048 56.400 -0.041 0.000 0.806 4 E CB 0.073 29.760 29.700 -0.021 0.000 0.750 4 E HN 0.368 nan 8.360 nan 0.000 0.458 5 K N -0.122 120.257 120.400 -0.035 0.000 2.026 5 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 5 K C 2.240 178.815 176.600 -0.041 0.000 1.048 5 K CA 1.474 57.743 56.287 -0.029 0.000 0.929 5 K CB -0.243 32.248 32.500 -0.015 0.000 0.713 5 K HN 0.189 nan 8.250 nan 0.000 0.439 6 L N 0.886 122.078 121.223 -0.052 0.000 2.083 6 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 6 L C 2.171 178.932 176.870 -0.182 0.000 1.083 6 L CA 1.013 55.815 54.840 -0.063 0.000 0.752 6 L CB -0.290 41.745 42.059 -0.040 0.000 0.899 6 L HN 0.193 nan 8.230 nan 0.000 0.433 7 L N -0.871 120.210 121.223 -0.236 0.000 2.478 7 L HA -0.081 4.257 4.340 -0.002 0.000 0.223 7 L C 2.190 178.972 176.870 -0.147 0.000 1.140 7 L CA 1.343 55.998 54.840 -0.309 0.000 0.842 7 L CB -0.438 41.489 42.059 -0.221 0.000 0.953 7 L HN 0.475 nan 8.230 nan 0.000 0.452 8 T N -5.930 108.572 114.554 -0.086 0.000 2.964 8 T HA 0.157 4.506 4.350 -0.002 0.000 0.250 8 T C 0.709 175.390 174.700 -0.032 0.000 0.982 8 T CA -0.419 61.654 62.100 -0.045 0.000 0.959 8 T CB 0.276 69.129 68.868 -0.026 0.000 1.141 8 T HN 0.082 nan 8.240 nan 0.000 0.494 9 E N 2.756 122.938 120.200 -0.029 0.000 2.374 9 E HA 0.441 4.790 4.350 -0.002 0.000 0.260 9 E C -0.019 176.568 176.600 -0.020 0.000 1.101 9 E CA -0.370 56.018 56.400 -0.019 0.000 0.907 9 E CB 1.025 30.718 29.700 -0.013 0.000 1.014 9 E HN 0.553 nan 8.360 nan 0.000 0.427 10 S N 0.094 115.777 115.700 -0.028 0.000 2.617 10 S HA 0.444 4.913 4.470 -0.002 0.000 0.269 10 S C 1.040 175.608 174.600 -0.054 0.000 1.292 10 S CA -0.167 58.006 58.200 -0.044 0.000 1.010 10 S CB 1.245 64.414 63.200 -0.051 0.000 0.944 10 S HN 0.872 nan 8.310 nan 0.000 0.536 11 G N -0.176 108.567 108.800 -0.096 0.000 2.148 11 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.254 11 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.254 11 G C -0.061 174.736 174.900 -0.171 0.000 0.981 11 G CA 0.067 45.082 45.100 -0.142 0.000 0.670 11 G HN 1.120 nan 8.290 nan 0.000 0.528 12 V N 0.812 120.663 119.914 -0.105 0.000 2.439 12 V HA 0.519 4.638 4.120 -0.002 0.000 0.282 12 V C 0.308 176.381 176.094 -0.035 0.000 1.039 12 V CA -0.997 61.303 62.300 -0.001 0.000 0.913 12 V CB 0.998 32.886 31.823 0.108 0.000 0.983 12 V HN 0.229 nan 8.190 nan 0.000 0.460 13 Y N 2.385 122.760 120.300 0.125 0.000 2.359 13 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 13 Y C 1.014 176.935 175.900 0.035 0.000 1.058 13 Y CA 0.074 58.236 58.100 0.104 0.000 1.244 13 Y CB 1.052 39.532 38.460 0.034 0.000 1.187 13 Y HN 0.704 nan 8.280 nan 0.000 0.510 14 G N 2.216 111.087 108.800 0.118 0.000 2.335 14 G HA2 0.496 4.455 3.960 -0.002 0.000 0.316 14 G HA3 0.496 4.455 3.960 -0.002 0.000 0.316 14 G C -0.817 173.860 174.900 -0.372 0.000 1.129 14 G CA -0.527 44.314 45.100 -0.432 0.000 0.899 14 G HN 0.496 nan 8.290 nan 0.000 0.448 15 T N 1.874 116.137 114.554 -0.485 0.000 2.807 15 T HA 0.487 4.836 4.350 -0.002 0.000 0.279 15 T C -1.050 173.294 174.700 -0.593 0.000 0.993 15 T CA -0.100 61.832 62.100 -0.280 0.000 0.970 15 T CB 0.940 69.811 68.868 0.006 0.000 0.950 15 T HN 0.271 nan 8.240 nan 0.000 0.441 16 F N 2.175 121.944 119.950 -0.301 0.000 2.347 16 F HA 0.635 5.161 4.527 -0.002 0.000 0.366 16 F C 0.391 176.055 175.800 -0.226 0.000 1.107 16 F CA -0.973 56.876 58.000 -0.252 0.000 1.058 16 F CB 1.113 39.947 39.000 -0.278 0.000 1.236 16 F HN 0.611 nan 8.300 nan 0.000 0.456 17 A N 2.589 125.381 122.820 -0.047 0.000 2.291 17 A HA 0.751 5.070 4.320 -0.002 0.000 0.311 17 A C -0.307 177.072 177.584 -0.342 0.000 1.224 17 A CA -0.500 51.421 52.037 -0.194 0.000 0.821 17 A CB 0.682 19.677 19.000 -0.009 0.000 1.172 17 A HN 0.572 nan 8.150 nan 0.000 0.494 18 T N 2.240 116.475 114.554 -0.532 0.000 2.859 18 T HA 0.733 5.081 4.350 -0.002 0.000 0.281 18 T C -0.999 173.262 174.700 -0.731 0.000 1.005 18 T CA 0.182 62.038 62.100 -0.406 0.000 1.025 18 T CB 0.355 69.107 68.868 -0.194 0.000 0.977 18 T HN 0.379 nan 8.240 nan 0.000 0.458 19 F N 1.019 120.940 119.950 -0.048 0.000 2.601 19 F HA 0.526 5.052 4.527 -0.002 0.000 0.309 19 F C 0.104 175.878 175.800 -0.042 0.000 1.089 19 F CA -1.013 56.958 58.000 -0.048 0.000 0.940 19 F CB 2.191 41.149 39.000 -0.070 0.000 1.273 19 F HN 0.284 nan 8.300 nan 0.000 0.450 20 Q N 2.189 122.079 119.800 0.151 0.000 2.356 20 Q HA 0.555 4.894 4.340 -0.002 0.000 0.270 20 Q C -1.254 174.754 176.000 0.013 0.000 1.058 20 Q CA -1.262 54.594 55.803 0.089 0.000 0.802 20 Q CB 2.589 31.391 28.738 0.107 0.000 1.303 20 Q HN 0.743 nan 8.270 nan 0.000 0.444 21 M N 3.134 122.694 119.600 -0.066 0.000 2.211 21 M HA 0.173 4.652 4.480 -0.002 0.000 0.356 21 M C -0.834 175.459 176.300 -0.011 0.000 1.216 21 M CA 0.146 55.312 55.300 -0.224 0.000 1.134 21 M CB 0.565 32.839 32.600 -0.544 0.000 1.564 21 M HN 0.454 nan 8.290 nan 0.000 0.463 22 D N 3.167 123.576 120.400 0.015 0.000 2.419 22 D HA -0.045 4.594 4.640 -0.002 0.000 0.236 22 D C 1.205 177.684 176.300 0.298 0.000 1.165 22 D CA 0.308 54.416 54.000 0.179 0.000 0.882 22 D CB 0.386 41.336 40.800 0.250 0.000 1.201 22 D HN 0.628 nan 8.370 nan 0.000 0.443 23 H N 1.050 120.317 119.070 0.327 0.000 2.270 23 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 23 H C 1.261 176.842 175.328 0.421 0.000 1.077 23 H CA 1.586 57.873 56.048 0.397 0.000 1.294 23 H CB 0.124 30.031 29.762 0.241 0.000 1.371 23 H HN 0.526 nan 8.280 nan 0.000 0.491 24 D N 0.841 121.493 120.400 0.421 0.000 2.403 24 D HA -0.184 4.455 4.640 -0.002 0.000 0.227 24 D C 1.900 178.318 176.300 0.197 0.000 0.995 24 D CA 0.201 54.372 54.000 0.285 0.000 0.928 24 D CB -1.111 39.822 40.800 0.220 0.000 0.887 24 D HN 0.555 nan 8.370 nan 0.000 0.529 25 W N 0.444 121.709 121.300 -0.057 0.000 2.392 25 W HA -0.123 4.536 4.660 -0.002 0.000 0.279 25 W C 0.679 176.957 176.519 -0.402 0.000 1.225 25 W CA 0.461 57.522 57.345 -0.474 0.000 1.233 25 W CB -0.432 28.598 29.460 -0.716 0.000 1.122 25 W HN 0.070 nan 8.180 nan 0.000 0.561 26 W N 0.979 122.276 121.300 -0.005 0.000 2.812 26 W HA -0.034 4.625 4.660 -0.002 0.000 0.263 26 W C 1.598 178.065 176.519 -0.088 0.000 1.284 26 W CA 0.458 57.753 57.345 -0.083 0.000 1.430 26 W CB -0.619 28.885 29.460 0.073 0.000 1.088 26 W HN -0.123 nan 8.180 nan 0.000 0.623 27 D N 1.077 121.561 120.400 0.140 0.000 2.311 27 D HA -0.063 4.576 4.640 -0.002 0.000 0.212 27 D C 0.883 177.157 176.300 -0.043 0.000 0.972 27 D CA 0.940 54.976 54.000 0.060 0.000 0.887 27 D CB -0.056 40.790 40.800 0.076 0.000 0.915 27 D HN 0.071 nan 8.370 nan 0.000 0.497 28 L N 1.451 122.572 121.223 -0.170 0.000 2.426 28 L HA 0.174 4.513 4.340 -0.002 0.000 0.271 28 L C -1.989 174.739 176.870 -0.235 0.000 1.169 28 L CA -1.723 52.965 54.840 -0.254 0.000 0.836 28 L CB 0.153 41.924 42.059 -0.479 0.000 1.112 28 L HN -0.277 nan 8.230 nan 0.000 0.465 29 P HA -0.039 nan 4.420 nan 0.000 0.265 29 P C 0.740 177.931 177.300 -0.182 0.000 1.187 29 P CA 0.172 63.191 63.100 -0.135 0.000 0.766 29 P CB 0.718 32.358 31.700 -0.099 0.000 0.820 30 G N 2.100 110.825 108.800 -0.125 0.000 2.469 30 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.219 30 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.219 30 G C 1.438 176.266 174.900 -0.121 0.000 1.150 30 G CA 0.780 45.809 45.100 -0.119 0.000 0.763 30 G HN 0.472 nan 8.290 nan 0.000 0.561 31 E N 0.895 121.040 120.200 -0.092 0.000 2.072 31 E HA -0.096 4.252 4.350 -0.002 0.000 0.190 31 E C 2.903 179.448 176.600 -0.092 0.000 0.982 31 E CA 1.297 57.655 56.400 -0.070 0.000 0.803 31 E CB -0.251 29.422 29.700 -0.046 0.000 0.755 31 E HN 0.471 nan 8.360 nan 0.000 0.453 32 S N 0.419 116.045 115.700 -0.123 0.000 2.374 32 S HA -0.265 4.204 4.470 -0.002 0.000 0.227 32 S C 1.977 176.450 174.600 -0.212 0.000 1.037 32 S CA 1.316 59.429 58.200 -0.146 0.000 1.024 32 S CB -0.451 62.650 63.200 -0.165 0.000 0.861 32 S HN 0.228 nan 8.310 nan 0.000 0.456 33 R N 0.345 120.635 120.500 -0.350 0.000 2.148 33 R HA 0.126 4.465 4.340 -0.002 0.000 0.223 33 R C 2.296 178.518 176.300 -0.130 0.000 1.088 33 R CA 1.023 56.822 56.100 -0.501 0.000 0.985 33 R CB -0.580 29.227 30.300 -0.822 0.000 0.880 33 R HN 0.359 nan 8.270 nan 0.000 0.451 34 V N 1.355 121.222 119.914 -0.080 0.000 2.358 34 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 34 V C 2.186 178.298 176.094 0.029 0.000 1.047 34 V CA 1.652 63.954 62.300 0.003 0.000 1.035 34 V CB -0.248 31.571 31.823 -0.007 0.000 0.658 34 V HN 0.227 nan 8.190 nan 0.000 0.452 35 I N -0.341 120.232 120.570 0.006 0.000 2.163 35 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 35 I C 2.604 178.752 176.117 0.051 0.000 1.081 35 I CA 1.527 62.840 61.300 0.022 0.000 1.353 35 I CB -0.521 37.482 38.000 0.004 0.000 1.054 35 I HN 0.237 nan 8.210 nan 0.000 0.407 36 S N 0.415 116.151 115.700 0.060 0.000 2.380 36 S HA -0.257 4.211 4.470 -0.002 0.000 0.229 36 S C 2.083 176.777 174.600 0.155 0.000 1.050 36 S CA 1.816 60.094 58.200 0.130 0.000 1.100 36 S CB -0.754 62.586 63.200 0.233 0.000 0.984 36 S HN 0.376 nan 8.310 nan 0.000 0.434 37 V N 1.641 121.677 119.914 0.204 0.000 2.720 37 V HA -0.149 3.970 4.120 -0.002 0.000 0.256 37 V C 2.283 178.456 176.094 0.130 0.000 1.082 37 V CA 1.564 63.973 62.300 0.182 0.000 1.101 37 V CB -0.911 31.051 31.823 0.232 0.000 0.693 37 V HN 0.509 nan 8.190 nan 0.000 0.479 38 A N 0.755 123.637 122.820 0.104 0.000 1.898 38 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 38 A C 2.049 179.683 177.584 0.084 0.000 1.181 38 A CA 1.606 53.695 52.037 0.085 0.000 0.620 38 A CB -0.487 18.552 19.000 0.064 0.000 0.819 38 A HN 0.832 nan 8.150 nan 0.000 0.442 39 E N -0.142 120.104 120.200 0.078 0.000 2.338 39 E HA -0.053 4.296 4.350 -0.002 0.000 0.197 39 E C 1.409 178.071 176.600 0.104 0.000 1.007 39 E CA 1.074 57.519 56.400 0.075 0.000 0.849 39 E CB -0.412 29.319 29.700 0.052 0.000 0.774 39 E HN 0.278 nan 8.360 nan 0.000 0.506 40 V N 1.341 121.333 119.914 0.130 0.000 2.427 40 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 40 V C 2.428 178.643 176.094 0.201 0.000 1.051 40 V CA 2.023 64.446 62.300 0.205 0.000 1.048 40 V CB -0.497 31.489 31.823 0.271 0.000 0.666 40 V HN 0.201 nan 8.190 nan 0.000 0.456 41 K N 1.282 121.774 120.400 0.155 0.000 2.097 41 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 41 K C 2.039 178.711 176.600 0.120 0.000 1.049 41 K CA 1.729 58.093 56.287 0.129 0.000 0.933 41 K CB -1.011 31.549 32.500 0.100 0.000 0.717 41 K HN 0.392 nan 8.250 nan 0.000 0.442 42 G N 0.677 109.545 108.800 0.113 0.000 2.408 42 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.217 42 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.217 42 G C 1.423 176.407 174.900 0.140 0.000 1.150 42 G CA 0.836 45.996 45.100 0.101 0.000 0.776 42 G HN 0.318 nan 8.290 nan 0.000 0.542 43 L N 0.899 122.236 121.223 0.190 0.000 2.012 43 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 43 L C 2.961 180.081 176.870 0.417 0.000 1.073 43 L CA 1.490 56.511 54.840 0.302 0.000 0.748 43 L CB -0.511 41.722 42.059 0.290 0.000 0.891 43 L HN 0.089 nan 8.230 nan 0.000 0.431 44 V N -0.337 119.771 119.914 0.324 0.000 2.332 44 V HA -0.308 3.810 4.120 -0.002 0.000 0.248 44 V C 2.474 178.647 176.094 0.132 0.000 1.055 44 V CA 2.119 64.542 62.300 0.204 0.000 1.038 44 V CB -0.742 31.114 31.823 0.055 0.000 0.651 44 V HN 0.513 nan 8.190 nan 0.000 0.450 45 E N -0.311 119.955 120.200 0.110 0.000 2.110 45 E HA -0.264 4.084 4.350 -0.002 0.000 0.193 45 E C 2.341 178.977 176.600 0.059 0.000 0.988 45 E CA 1.221 57.660 56.400 0.064 0.000 0.804 45 E CB -0.188 29.541 29.700 0.048 0.000 0.745 45 E HN 0.655 nan 8.360 nan 0.000 0.458 46 Q N -0.537 119.313 119.800 0.084 0.000 2.096 46 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 46 Q C 1.172 177.111 176.000 -0.101 0.000 0.982 46 Q CA 1.382 57.177 55.803 -0.014 0.000 0.850 46 Q CB -0.131 28.602 28.738 -0.007 0.000 0.901 46 Q HN 0.409 nan 8.270 nan 0.000 0.422 47 W N -0.243 121.072 121.300 0.024 0.000 3.353 47 W HA 0.063 4.721 4.660 -0.002 0.000 0.304 47 W C 2.048 178.517 176.519 -0.084 0.000 1.273 47 W CA 0.489 57.824 57.345 -0.017 0.000 1.773 47 W CB 0.255 29.714 29.460 -0.003 0.000 1.095 47 W HN 0.136 nan 8.180 nan 0.000 0.676 48 S N -1.048 114.700 115.700 0.080 0.000 2.447 48 S HA -0.076 4.393 4.470 -0.002 0.000 0.233 48 S C 1.997 176.604 174.600 0.012 0.000 1.006 48 S CA 1.383 59.596 58.200 0.022 0.000 0.957 48 S CB -0.554 62.648 63.200 0.004 0.000 0.773 48 S HN 0.230 nan 8.310 nan 0.000 0.507 49 G N 0.967 109.769 108.800 0.004 0.000 2.430 49 G HA2 0.051 4.010 3.960 -0.002 0.000 0.216 49 G HA3 0.051 4.010 3.960 -0.002 0.000 0.216 49 G C 1.584 176.498 174.900 0.024 0.000 1.146 49 G CA 0.383 45.480 45.100 -0.006 0.000 0.793 49 G HN 0.557 nan 8.290 nan 0.000 0.537 50 K N -0.654 119.791 120.400 0.075 0.000 2.214 50 K HA 0.324 4.643 4.320 -0.002 0.000 0.201 50 K C 0.911 177.582 176.600 0.118 0.000 1.049 50 K CA 0.352 56.716 56.287 0.128 0.000 0.978 50 K CB 0.257 32.907 32.500 0.250 0.000 0.842 50 K HN 0.488 nan 8.250 nan 0.000 0.474 51 I N -2.003 118.629 120.570 0.104 0.000 3.042 51 I HA 0.448 4.617 4.170 -0.002 0.000 0.310 51 I C -1.488 174.583 176.117 -0.076 0.000 1.117 51 I CA -1.492 59.804 61.300 -0.006 0.000 1.003 51 I CB 1.780 39.713 38.000 -0.111 0.000 1.228 51 I HN -0.251 nan 8.210 nan 0.000 0.443 52 L N 4.309 125.480 121.223 -0.088 0.000 2.296 52 L HA 0.649 4.988 4.340 -0.002 0.000 0.286 52 L C -1.025 175.728 176.870 -0.196 0.000 1.023 52 L CA -0.341 54.439 54.840 -0.100 0.000 0.812 52 L CB 1.551 43.595 42.059 -0.024 0.000 1.223 52 L HN 0.507 nan 8.230 nan 0.000 0.421 53 V N 4.954 124.701 119.914 -0.278 0.000 2.448 53 V HA 0.531 4.650 4.120 -0.002 0.000 0.295 53 V C -0.285 175.698 176.094 -0.186 0.000 1.025 53 V CA -0.650 61.424 62.300 -0.377 0.000 0.859 53 V CB 1.525 32.923 31.823 -0.708 0.000 0.988 53 V HN 0.778 nan 8.190 nan 0.000 0.431 54 E N 2.085 122.245 120.200 -0.065 0.000 2.227 54 E HA 0.681 5.029 4.350 -0.002 0.000 0.268 54 E C -0.999 175.676 176.600 0.125 0.000 0.907 54 E CA -0.541 55.853 56.400 -0.009 0.000 0.786 54 E CB 2.301 32.006 29.700 0.009 0.000 1.191 54 E HN 0.629 nan 8.360 nan 0.000 0.411 55 S N 1.229 116.908 115.700 -0.035 0.000 2.532 55 S HA 0.596 5.065 4.470 -0.002 0.000 0.301 55 S C -1.449 173.024 174.600 -0.211 0.000 1.083 55 S CA -0.642 57.638 58.200 0.133 0.000 1.025 55 S CB 0.555 63.881 63.200 0.210 0.000 1.056 55 S HN 0.321 nan 8.310 nan 0.000 0.494 56 Y N 0.854 121.233 120.300 0.131 0.000 2.457 56 Y HA 0.495 5.043 4.550 -0.002 0.000 0.343 56 Y C -0.622 175.331 175.900 0.088 0.000 0.994 56 Y CA -0.976 57.192 58.100 0.114 0.000 1.031 56 Y CB 1.067 39.613 38.460 0.142 0.000 1.246 56 Y HN 0.485 nan 8.280 nan 0.000 0.449 57 L N 3.715 125.061 121.223 0.206 0.000 2.283 57 L HA 0.323 4.662 4.340 -0.002 0.000 0.287 57 L C -0.310 176.657 176.870 0.162 0.000 1.073 57 L CA 0.181 55.115 54.840 0.158 0.000 0.822 57 L CB 0.420 42.540 42.059 0.102 0.000 1.186 57 L HN 0.784 nan 8.230 nan 0.000 0.436 58 L N 3.574 124.887 121.223 0.151 0.000 2.463 58 L HA 0.287 4.625 4.340 -0.002 0.000 0.219 58 L C 1.123 178.052 176.870 0.099 0.000 1.088 58 L CA 0.415 55.328 54.840 0.120 0.000 0.849 58 L CB -0.575 41.546 42.059 0.103 0.000 1.012 58 L HN 0.583 nan 8.230 nan 0.000 0.468 59 R N 0.319 120.887 120.500 0.113 0.000 2.486 59 R HA 0.214 4.553 4.340 -0.002 0.000 0.303 59 R C 1.173 177.505 176.300 0.053 0.000 0.958 59 R CA 1.104 57.261 56.100 0.095 0.000 1.077 59 R CB -0.139 30.234 30.300 0.121 0.000 0.921 59 R HN 0.396 nan 8.270 nan 0.000 0.406 60 G N 3.228 112.046 108.800 0.030 0.000 2.179 60 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 60 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 60 G C 0.408 175.322 174.900 0.023 0.000 0.977 60 G CA 0.401 45.509 45.100 0.015 0.000 0.641 60 G HN 0.575 nan 8.290 nan 0.000 0.533 61 L N -0.457 120.789 121.223 0.038 0.000 2.600 61 L HA 0.337 4.676 4.340 -0.002 0.000 0.213 61 L C 0.949 177.833 176.870 0.023 0.000 1.045 61 L CA 0.645 55.509 54.840 0.040 0.000 0.863 61 L CB 0.501 42.607 42.059 0.078 0.000 1.189 61 L HN 0.158 nan 8.230 nan 0.000 0.484 62 S N 0.197 115.913 115.700 0.028 0.000 2.451 62 S HA 0.222 4.691 4.470 -0.002 0.000 0.301 62 S C -0.696 173.905 174.600 0.002 0.000 1.116 62 S CA -0.597 57.614 58.200 0.019 0.000 1.093 62 S CB 1.872 65.091 63.200 0.031 0.000 1.017 62 S HN 0.048 nan 8.310 nan 0.000 0.482 63 D N 1.102 121.494 120.400 -0.014 0.000 2.455 63 D HA 0.057 4.696 4.640 -0.002 0.000 0.241 63 D C 0.239 176.528 176.300 -0.018 0.000 1.138 63 D CA 0.818 54.761 54.000 -0.095 0.000 0.877 63 D CB 0.069 40.835 40.800 -0.056 0.000 1.187 63 D HN 0.743 nan 8.370 nan 0.000 0.451 64 H N 0.008 119.102 119.070 0.040 0.000 2.741 64 H HA -0.109 4.446 4.556 -0.002 0.000 0.305 64 H C -0.651 174.701 175.328 0.041 0.000 1.169 64 H CA 0.881 56.956 56.048 0.045 0.000 1.144 64 H CB -1.376 28.410 29.762 0.041 0.000 1.397 64 H HN 0.403 nan 8.280 nan 0.000 0.409 65 A N -0.210 122.673 122.820 0.105 0.000 2.465 65 A HA 0.472 4.791 4.320 -0.002 0.000 0.292 65 A C 0.061 177.708 177.584 0.106 0.000 1.041 65 A CA -0.580 51.513 52.037 0.094 0.000 0.718 65 A CB 1.487 20.526 19.000 0.065 0.000 1.266 65 A HN 0.153 nan 8.150 nan 0.000 0.403 66 D N 0.498 120.979 120.400 0.135 0.000 2.525 66 D HA 0.185 4.824 4.640 -0.002 0.000 0.248 66 D C -0.074 176.338 176.300 0.188 0.000 1.000 66 D CA 0.953 55.073 54.000 0.200 0.000 0.923 66 D CB 0.587 41.559 40.800 0.287 0.000 1.101 66 D HN 0.421 nan 8.370 nan 0.000 0.493 67 L N 0.472 121.779 121.223 0.140 0.000 2.408 67 L HA 0.516 4.854 4.340 -0.002 0.000 0.268 67 L C -1.485 175.427 176.870 0.070 0.000 0.986 67 L CA -0.477 54.417 54.840 0.090 0.000 0.820 67 L CB 2.471 44.521 42.059 -0.014 0.000 1.303 67 L HN -0.206 nan 8.230 nan 0.000 0.411 68 M N 3.701 123.348 119.600 0.079 0.000 2.393 68 M HA 0.566 5.045 4.480 -0.002 0.000 0.316 68 M C -1.744 174.658 176.300 0.170 0.000 1.087 68 M CA -0.464 54.884 55.300 0.081 0.000 0.937 68 M CB 1.583 34.230 32.600 0.079 0.000 1.668 68 M HN 0.543 nan 8.290 nan 0.000 0.438 69 F N 3.059 123.118 119.950 0.180 0.000 2.436 69 F HA 0.525 5.050 4.527 -0.002 0.000 0.340 69 F C 0.161 175.926 175.800 -0.058 0.000 1.113 69 F CA -0.727 57.338 58.000 0.107 0.000 1.022 69 F CB 1.213 40.238 39.000 0.042 0.000 1.128 69 F HN 0.486 nan 8.300 nan 0.000 0.466 70 R N 3.027 123.616 120.500 0.149 0.000 2.229 70 R HA 0.682 5.021 4.340 -0.002 0.000 0.332 70 R C -1.800 174.309 176.300 -0.319 0.000 0.989 70 R CA -0.326 55.550 56.100 -0.374 0.000 0.842 70 R CB 0.859 30.895 30.300 -0.440 0.000 1.119 70 R HN 0.517 nan 8.270 nan 0.000 0.456 71 V N 4.722 124.338 119.914 -0.497 0.000 2.448 71 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 71 V C -0.815 174.988 176.094 -0.485 0.000 1.025 71 V CA -0.892 61.175 62.300 -0.387 0.000 0.859 71 V CB 1.544 33.177 31.823 -0.317 0.000 0.988 71 V HN 0.816 nan 8.190 nan 0.000 0.431 72 H N 2.380 121.341 119.070 -0.180 0.000 2.466 72 H HA 0.875 5.429 4.556 -0.002 0.000 0.338 72 H C 0.039 175.340 175.328 -0.045 0.000 1.091 72 H CA 0.110 56.113 56.048 -0.075 0.000 1.207 72 H CB 1.856 31.596 29.762 -0.037 0.000 1.466 72 H HN 0.978 nan 8.280 nan 0.000 0.493 73 A N 2.071 124.968 122.820 0.129 0.000 2.594 73 A HA 0.428 4.747 4.320 -0.002 0.000 0.295 73 A C 0.260 177.963 177.584 0.199 0.000 1.071 73 A CA -0.877 51.228 52.037 0.114 0.000 0.685 73 A CB 1.463 20.489 19.000 0.043 0.000 1.285 73 A HN 0.848 nan 8.150 nan 0.000 0.405 74 R N -0.223 120.376 120.500 0.166 0.000 2.240 74 R HA 0.118 4.457 4.340 -0.002 0.000 0.203 74 R C -0.398 176.051 176.300 0.249 0.000 1.011 74 R CA 1.223 57.447 56.100 0.208 0.000 1.007 74 R CB 0.243 30.618 30.300 0.125 0.000 0.911 74 R HN 0.675 nan 8.270 nan 0.000 0.468 75 T N 0.113 114.744 114.554 0.128 0.000 2.881 75 T HA 0.230 4.579 4.350 -0.002 0.000 0.291 75 T C 0.811 175.428 174.700 -0.139 0.000 0.990 75 T CA -0.568 61.526 62.100 -0.010 0.000 0.976 75 T CB 2.251 71.126 68.868 0.012 0.000 0.970 75 T HN -0.016 nan 8.240 nan 0.000 0.438 76 L N 1.538 122.515 121.223 -0.410 0.000 2.191 76 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 76 L C 2.494 179.222 176.870 -0.236 0.000 1.103 76 L CA 1.026 55.624 54.840 -0.403 0.000 0.769 76 L CB -0.246 41.427 42.059 -0.644 0.000 0.908 76 L HN 0.658 nan 8.230 nan 0.000 0.438 77 S N -0.229 115.368 115.700 -0.172 0.000 2.387 77 S HA -0.211 4.258 4.470 -0.002 0.000 0.230 77 S C 1.420 175.996 174.600 -0.040 0.000 1.035 77 S CA 1.454 59.603 58.200 -0.086 0.000 1.014 77 S CB -0.214 62.962 63.200 -0.040 0.000 0.836 77 S HN 0.481 nan 8.310 nan 0.000 0.466 78 D N 1.006 121.396 120.400 -0.016 0.000 2.084 78 D HA -0.053 4.586 4.640 -0.002 0.000 0.194 78 D C 2.180 178.354 176.300 -0.211 0.000 0.990 78 D CA 1.331 55.343 54.000 0.021 0.000 0.826 78 D CB -0.855 40.026 40.800 0.135 0.000 0.971 78 D HN 0.293 nan 8.370 nan 0.000 0.453 79 T N 0.920 115.378 114.554 -0.160 0.000 2.665 79 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 79 T C 1.878 176.512 174.700 -0.111 0.000 1.035 79 T CA 1.642 63.651 62.100 -0.151 0.000 1.151 79 T CB -0.300 68.511 68.868 -0.094 0.000 0.862 79 T HN 0.253 nan 8.240 nan 0.000 0.438 80 Q N 0.321 120.059 119.800 -0.104 0.000 2.045 80 Q HA -0.218 4.121 4.340 -0.002 0.000 0.206 80 Q C 2.462 178.411 176.000 -0.084 0.000 0.991 80 Q CA 1.474 57.237 55.803 -0.066 0.000 0.851 80 Q CB -0.076 28.622 28.738 -0.067 0.000 0.911 80 Q HN 0.388 nan 8.270 nan 0.000 0.418 81 Q N -0.430 119.302 119.800 -0.114 0.000 2.124 81 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 81 Q C 1.892 177.732 176.000 -0.267 0.000 0.977 81 Q CA 1.307 57.064 55.803 -0.077 0.000 0.850 81 Q CB -0.435 28.383 28.738 0.133 0.000 0.901 81 Q HN 0.468 nan 8.270 nan 0.000 0.429 82 F N 1.034 120.466 119.950 -0.864 0.000 2.102 82 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 82 F C 1.964 177.561 175.800 -0.340 0.000 1.105 82 F CA 1.188 58.589 58.000 -0.999 0.000 1.239 82 F CB -0.284 37.975 39.000 -1.236 0.000 0.991 82 F HN -0.035 nan 8.300 nan 0.000 0.474 83 L N -0.716 120.347 121.223 -0.267 0.000 2.093 83 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 83 L C 2.770 179.610 176.870 -0.049 0.000 1.085 83 L CA 1.368 56.142 54.840 -0.110 0.000 0.755 83 L CB -0.939 41.206 42.059 0.145 0.000 0.904 83 L HN 0.275 nan 8.230 nan 0.000 0.435 84 S N -0.102 115.559 115.700 -0.065 0.000 2.356 84 S HA -0.208 4.261 4.470 -0.002 0.000 0.223 84 S C 2.163 176.716 174.600 -0.078 0.000 1.032 84 S CA 1.367 59.542 58.200 -0.042 0.000 1.005 84 S CB -0.093 63.095 63.200 -0.020 0.000 0.867 84 S HN 0.435 nan 8.310 nan 0.000 0.449 85 A N 0.849 123.609 122.820 -0.100 0.000 1.883 85 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 85 A C 2.021 179.519 177.584 -0.142 0.000 1.186 85 A CA 1.852 53.849 52.037 -0.066 0.000 0.624 85 A CB -1.260 17.773 19.000 0.055 0.000 0.822 85 A HN 0.694 nan 8.150 nan 0.000 0.444 86 F N 0.325 119.995 119.950 -0.466 0.000 2.095 86 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 86 F C 2.187 177.809 175.800 -0.297 0.000 1.104 86 F CA 2.200 59.924 58.000 -0.460 0.000 1.232 86 F CB -0.324 38.244 39.000 -0.719 0.000 0.987 86 F HN 0.164 nan 8.300 nan 0.000 0.475 87 M N -0.331 119.061 119.600 -0.347 0.000 2.549 87 M HA -0.015 4.464 4.480 -0.002 0.000 0.260 87 M C 1.683 177.791 176.300 -0.319 0.000 1.076 87 M CA 1.170 56.236 55.300 -0.390 0.000 1.090 87 M CB -0.558 31.980 32.600 -0.104 0.000 1.418 87 M HN 0.321 nan 8.290 nan 0.000 0.486 88 G N 0.187 108.838 108.800 -0.248 0.000 3.502 88 G HA2 0.120 4.079 3.960 -0.002 0.000 0.267 88 G HA3 0.120 4.079 3.960 -0.002 0.000 0.267 88 G C 0.430 175.227 174.900 -0.171 0.000 1.090 88 G CA -0.236 44.761 45.100 -0.172 0.000 0.795 88 G HN 0.413 nan 8.290 nan 0.000 0.535 89 T N -2.839 111.560 114.554 -0.259 0.000 2.874 89 T HA 0.301 4.650 4.350 -0.002 0.000 0.281 89 T C 1.458 176.055 174.700 -0.170 0.000 0.994 89 T CA -0.562 61.420 62.100 -0.197 0.000 1.015 89 T CB 2.127 70.853 68.868 -0.236 0.000 1.028 89 T HN 0.132 nan 8.240 nan 0.000 0.523 90 R N 0.150 120.607 120.500 -0.072 0.000 2.120 90 R HA -0.024 4.314 4.340 -0.002 0.000 0.234 90 R C 2.061 178.402 176.300 0.068 0.000 1.123 90 R CA 1.004 57.111 56.100 0.011 0.000 0.975 90 R CB -0.560 29.780 30.300 0.068 0.000 0.866 90 R HN 0.655 nan 8.270 nan 0.000 0.446 91 L N 0.103 121.296 121.223 -0.050 0.000 2.023 91 L HA 0.038 4.377 4.340 -0.002 0.000 0.205 91 L C 2.057 178.664 176.870 -0.438 0.000 1.073 91 L CA 2.416 57.126 54.840 -0.216 0.000 0.745 91 L CB -1.569 40.332 42.059 -0.263 0.000 0.900 91 L HN 0.458 nan 8.230 nan 0.000 0.435 92 G N -0.157 108.268 108.800 -0.624 0.000 2.432 92 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 92 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 92 G C 1.632 176.233 174.900 -0.498 0.000 1.135 92 G CA 0.380 44.952 45.100 -0.880 0.000 0.767 92 G HN 0.392 nan 8.290 nan 0.000 0.550 93 R N -0.679 119.612 120.500 -0.350 0.000 2.249 93 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 93 R C 1.329 177.413 176.300 -0.361 0.000 1.121 93 R CA 1.111 57.031 56.100 -0.300 0.000 0.997 93 R CB -0.232 29.905 30.300 -0.271 0.000 0.867 93 R HN 0.517 nan 8.270 nan 0.000 0.465 94 H N -1.061 117.878 119.070 -0.218 0.000 2.542 94 H HA 0.254 4.809 4.556 -0.002 0.000 0.283 94 H C -0.339 174.837 175.328 -0.252 0.000 1.059 94 H CA -0.217 55.722 56.048 -0.181 0.000 1.162 94 H CB 0.473 30.149 29.762 -0.144 0.000 1.539 94 H HN -0.084 nan 8.280 nan 0.000 0.543 95 L N 1.218 122.327 121.223 -0.190 0.000 2.289 95 L HA 0.304 4.643 4.340 -0.002 0.000 0.285 95 L C -0.010 176.876 176.870 0.027 0.000 1.049 95 L CA -0.469 54.293 54.840 -0.129 0.000 0.804 95 L CB 1.666 43.578 42.059 -0.245 0.000 1.195 95 L HN 0.075 nan 8.230 nan 0.000 0.428 96 T N 1.363 115.963 114.554 0.076 0.000 2.837 96 T HA 0.248 4.597 4.350 -0.002 0.000 0.285 96 T C 0.145 174.919 174.700 0.124 0.000 0.984 96 T CA -0.488 61.668 62.100 0.094 0.000 1.049 96 T CB 1.252 70.161 68.868 0.069 0.000 0.947 96 T HN 0.525 nan 8.240 nan 0.000 0.472 97 S N 1.655 117.398 115.700 0.071 0.000 2.565 97 S HA 0.435 4.903 4.470 -0.002 0.000 0.276 97 S C 1.268 175.817 174.600 -0.085 0.000 1.326 97 S CA -0.729 57.430 58.200 -0.067 0.000 1.045 97 S CB 0.990 64.134 63.200 -0.093 0.000 0.918 97 S HN 0.928 nan 8.310 nan 0.000 0.505 98 G N 0.716 109.423 108.800 -0.156 0.000 3.863 98 G HA2 0.561 4.520 3.960 -0.002 0.000 0.290 98 G HA3 0.561 4.520 3.960 -0.002 0.000 0.290 98 G C 0.281 175.110 174.900 -0.118 0.000 1.018 98 G CA -0.046 44.999 45.100 -0.091 0.000 0.824 98 G HN 1.122 nan 8.290 nan 0.000 0.507 99 G N -0.421 108.278 108.800 -0.169 0.000 2.312 99 G HA2 0.435 4.393 3.960 -0.002 0.000 0.322 99 G HA3 0.435 4.393 3.960 -0.002 0.000 0.322 99 G C -2.197 172.577 174.900 -0.211 0.000 1.645 99 G CA -0.795 44.211 45.100 -0.157 0.000 0.919 99 G HN 0.856 nan 8.290 nan 0.000 0.699 100 L N 1.982 123.096 121.223 -0.181 0.000 2.541 100 L HA 0.807 5.146 4.340 -0.002 0.000 0.266 100 L C -1.085 175.597 176.870 -0.314 0.000 0.966 100 L CA -0.568 54.132 54.840 -0.233 0.000 0.871 100 L CB 1.403 43.354 42.059 -0.180 0.000 1.232 100 L HN 0.621 nan 8.230 nan 0.000 0.408 101 L N 4.622 125.623 121.223 -0.370 0.000 2.401 101 L HA 0.668 5.007 4.340 -0.002 0.000 0.266 101 L C -0.953 175.659 176.870 -0.430 0.000 0.991 101 L CA -0.825 53.810 54.840 -0.342 0.000 0.818 101 L CB 2.230 44.191 42.059 -0.164 0.000 1.321 101 L HN 0.532 nan 8.230 nan 0.000 0.413 102 H N 1.141 120.241 119.070 0.050 0.000 2.690 102 H HA 0.789 5.343 4.556 -0.002 0.000 0.368 102 H C -0.467 174.932 175.328 0.119 0.000 1.150 102 H CA -0.788 55.302 56.048 0.071 0.000 1.174 102 H CB 2.597 32.399 29.762 0.066 0.000 1.684 102 H HN 0.766 nan 8.280 nan 0.000 0.538 103 G N 0.242 109.221 108.800 0.298 0.000 2.677 103 G HA2 0.412 4.371 3.960 -0.002 0.000 0.291 103 G HA3 0.412 4.371 3.960 -0.002 0.000 0.291 103 G C -1.638 173.479 174.900 0.362 0.000 1.435 103 G CA -0.458 44.842 45.100 0.333 0.000 0.826 103 G HN 0.470 nan 8.290 nan 0.000 0.491 104 V N 0.708 120.776 119.914 0.256 0.000 2.547 104 V HA 0.735 4.854 4.120 -0.002 0.000 0.299 104 V C 0.603 176.791 176.094 0.156 0.000 1.040 104 V CA -0.261 62.045 62.300 0.010 0.000 0.913 104 V CB 1.815 33.450 31.823 -0.313 0.000 0.992 104 V HN 1.293 nan 8.190 nan 0.000 0.449 105 S N 6.237 121.976 115.700 0.065 0.000 2.565 105 S HA 0.591 5.060 4.470 -0.002 0.000 0.276 105 S C -0.537 174.041 174.600 -0.038 0.000 1.326 105 S CA -0.562 57.662 58.200 0.041 0.000 1.045 105 S CB 0.831 64.028 63.200 -0.006 0.000 0.918 105 S HN 0.755 nan 8.310 nan 0.000 0.505 106 K N 1.050 121.420 120.400 -0.050 0.000 2.477 106 K HA 0.365 4.684 4.320 -0.002 0.000 0.255 106 K C -0.766 175.785 176.600 -0.081 0.000 0.952 106 K CA -1.068 55.121 56.287 -0.163 0.000 0.826 106 K CB 2.064 34.293 32.500 -0.452 0.000 1.331 106 K HN 0.814 nan 8.250 nan 0.000 0.437 107 K N 1.054 121.403 120.400 -0.084 0.000 2.295 107 K HA 0.254 4.573 4.320 -0.002 0.000 0.270 107 K C -2.414 174.154 176.600 -0.054 0.000 1.011 107 K CA -1.258 54.997 56.287 -0.053 0.000 0.953 107 K CB -0.170 32.298 32.500 -0.053 0.000 0.956 107 K HN 0.129 nan 8.250 nan 0.000 0.477 108 P HA 0.027 nan 4.420 nan 0.000 0.268 108 P C -0.085 177.151 177.300 -0.106 0.000 1.205 108 P CA -0.249 62.837 63.100 -0.024 0.000 0.771 108 P CB 0.829 32.518 31.700 -0.019 0.000 0.858 109 T N 0.525 114.981 114.554 -0.162 0.000 2.937 109 T HA -0.037 4.311 4.350 -0.002 0.000 0.260 109 T C 0.801 175.201 174.700 -0.499 0.000 1.051 109 T CA 1.523 63.388 62.100 -0.392 0.000 1.141 109 T CB -0.420 68.074 68.868 -0.623 0.000 0.879 109 T HN 0.401 nan 8.240 nan 0.000 0.459 110 Y N -0.093 120.127 120.300 -0.134 0.000 2.498 110 Y HA 0.322 4.871 4.550 -0.003 0.000 0.259 110 Y C 2.240 177.665 175.900 -0.792 0.000 1.086 110 Y CA -0.618 57.308 58.100 -0.290 0.000 1.287 110 Y CB -0.304 38.083 38.460 -0.121 0.000 1.146 110 Y HN -0.066 nan 8.280 nan 0.000 0.523 111 V N 0.263 119.800 119.914 -0.628 0.000 2.469 111 V HA -0.320 3.799 4.120 -0.002 0.000 0.251 111 V C 2.477 178.262 176.094 -0.515 0.000 1.064 111 V CA 1.842 63.614 62.300 -0.879 0.000 1.066 111 V CB -1.171 30.483 31.823 -0.282 0.000 0.667 111 V HN 0.448 nan 8.190 nan 0.000 0.461 112 A N 0.492 123.141 122.820 -0.285 0.000 2.019 112 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 112 A C 2.255 179.790 177.584 -0.082 0.000 1.164 112 A CA 1.700 53.658 52.037 -0.131 0.000 0.644 112 A CB -0.805 18.139 19.000 -0.094 0.000 0.805 112 A HN 0.564 nan 8.150 nan 0.000 0.449 113 G N -1.713 107.015 108.800 -0.119 0.000 2.920 113 G HA2 0.307 4.266 3.960 -0.002 0.000 0.208 113 G HA3 0.307 4.266 3.960 -0.002 0.000 0.208 113 G C 0.259 175.299 174.900 0.234 0.000 1.159 113 G CA -0.255 44.872 45.100 0.045 0.000 0.784 113 G HN 0.244 nan 8.290 nan 0.000 0.535 114 F N 0.770 120.762 119.950 0.071 0.000 2.375 114 F HA 0.440 4.968 4.527 0.000 0.000 0.313 114 F C -1.844 173.983 175.800 0.045 0.000 1.176 114 F CA -3.707 54.330 58.000 0.060 0.000 1.142 114 F CB 0.133 39.175 39.000 0.069 0.000 1.275 114 F HN -0.188 nan 8.300 nan 0.000 0.544 115 P HA 0.074 nan 4.420 nan 0.000 0.269 115 P C 0.434 177.810 177.300 0.126 0.000 1.209 115 P CA 0.046 63.223 63.100 0.128 0.000 0.776 115 P CB 0.688 32.432 31.700 0.073 0.000 0.876 116 E N 1.554 121.807 120.200 0.088 0.000 2.160 116 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 116 E C 1.783 178.426 176.600 0.071 0.000 0.991 116 E CA 2.043 58.488 56.400 0.075 0.000 0.810 116 E CB -0.508 29.224 29.700 0.052 0.000 0.742 116 E HN 0.510 nan 8.360 nan 0.000 0.466 117 S N -0.314 115.422 115.700 0.060 0.000 2.382 117 S HA -0.236 4.233 4.470 -0.002 0.000 0.228 117 S C 2.130 176.766 174.600 0.060 0.000 1.027 117 S CA 1.409 59.638 58.200 0.048 0.000 0.991 117 S CB -0.383 62.836 63.200 0.031 0.000 0.823 117 S HN 0.362 nan 8.310 nan 0.000 0.469 118 M N 1.397 121.045 119.600 0.079 0.000 2.156 118 M HA -0.021 4.458 4.480 -0.002 0.000 0.264 118 M C 2.073 178.467 176.300 0.156 0.000 1.067 118 M CA 1.434 56.793 55.300 0.098 0.000 1.131 118 M CB -0.208 32.438 32.600 0.077 0.000 1.368 118 M HN 0.204 nan 8.290 nan 0.000 0.416 119 K N -0.533 119.972 120.400 0.176 0.000 2.074 119 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 119 K C 1.784 178.446 176.600 0.103 0.000 1.048 119 K CA 2.087 58.464 56.287 0.150 0.000 0.926 119 K CB -0.476 32.092 32.500 0.113 0.000 0.713 119 K HN 0.423 nan 8.250 nan 0.000 0.444 120 T N 1.162 115.764 114.554 0.080 0.000 2.737 120 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 120 T C 1.626 176.363 174.700 0.061 0.000 1.038 120 T CA 1.319 63.455 62.100 0.060 0.000 1.144 120 T CB -0.162 68.734 68.868 0.047 0.000 0.866 120 T HN 0.316 nan 8.240 nan 0.000 0.434 121 E N 0.832 121.070 120.200 0.064 0.000 2.118 121 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 121 E C 2.009 178.654 176.600 0.075 0.000 0.992 121 E CA 0.829 57.264 56.400 0.058 0.000 0.804 121 E CB -0.336 29.394 29.700 0.050 0.000 0.741 121 E HN 0.403 nan 8.360 nan 0.000 0.458 122 L N 1.200 122.483 121.223 0.100 0.000 2.456 122 L HA -0.182 4.157 4.340 -0.002 0.000 0.224 122 L C 2.216 179.143 176.870 0.095 0.000 1.148 122 L CA 0.435 55.345 54.840 0.117 0.000 0.825 122 L CB -0.246 41.906 42.059 0.156 0.000 0.937 122 L HN 0.168 nan 8.230 nan 0.000 0.450 123 Q N -0.245 119.601 119.800 0.076 0.000 2.226 123 Q HA -0.043 4.295 4.340 -0.002 0.000 0.204 123 Q C 0.751 176.787 176.000 0.061 0.000 0.975 123 Q CA 0.688 56.528 55.803 0.062 0.000 0.866 123 Q CB -0.377 28.391 28.738 0.050 0.000 0.915 123 Q HN 0.316 nan 8.270 nan 0.000 0.440 124 V N 3.147 123.100 119.914 0.065 0.000 2.555 124 V HA 0.114 4.233 4.120 -0.002 0.000 0.286 124 V C 0.283 176.427 176.094 0.083 0.000 1.044 124 V CA -0.251 62.088 62.300 0.065 0.000 1.026 124 V CB 0.875 32.733 31.823 0.059 0.000 0.981 124 V HN 0.197 nan 8.190 nan 0.000 0.480 125 N N 3.649 122.399 118.700 0.084 0.000 2.710 125 N HA 0.469 5.208 4.740 -0.002 0.000 0.244 125 N C -0.118 175.456 175.510 0.107 0.000 1.321 125 N CA 0.822 53.935 53.050 0.105 0.000 0.758 125 N CB 1.033 39.582 38.487 0.103 0.000 1.284 125 N HN 1.085 nan 8.380 nan 0.000 0.530 126 G N 1.788 110.656 108.800 0.113 0.000 2.741 126 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.222 126 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.222 126 G C -1.166 173.786 174.900 0.086 0.000 1.364 126 G CA 0.021 45.188 45.100 0.111 0.000 0.866 126 G HN 0.708 nan 8.290 nan 0.000 0.555 127 E N -1.389 118.860 120.200 0.081 0.000 2.408 127 E HA 0.647 4.996 4.350 -0.002 0.000 0.275 127 E C -0.526 176.110 176.600 0.060 0.000 0.935 127 E CA -0.611 55.827 56.400 0.064 0.000 0.775 127 E CB 1.368 31.102 29.700 0.056 0.000 1.277 127 E HN 0.659 nan 8.360 nan 0.000 0.455 128 S N 0.402 116.132 115.700 0.049 0.000 2.546 128 S HA 0.421 4.889 4.470 -0.002 0.000 0.290 128 S C 0.091 174.715 174.600 0.041 0.000 1.262 128 S CA 0.243 58.468 58.200 0.042 0.000 1.083 128 S CB 0.402 63.621 63.200 0.032 0.000 0.859 128 S HN 0.624 nan 8.310 nan 0.000 0.495 129 G N 1.718 110.543 108.800 0.041 0.000 2.731 129 G HA2 0.523 4.482 3.960 -0.002 0.000 0.298 129 G HA3 0.523 4.482 3.960 -0.002 0.000 0.298 129 G C -0.732 174.180 174.900 0.020 0.000 1.424 129 G CA -0.910 44.209 45.100 0.033 0.000 1.029 129 G HN 0.691 nan 8.290 nan 0.000 0.518 130 S N 1.473 117.176 115.700 0.005 0.000 2.545 130 S HA 0.482 4.951 4.470 -0.002 0.000 0.275 130 S C 0.691 175.271 174.600 -0.033 0.000 1.299 130 S CA -0.703 57.491 58.200 -0.010 0.000 1.048 130 S CB 1.059 64.252 63.200 -0.011 0.000 0.938 130 S HN 0.834 nan 8.310 nan 0.000 0.496 131 R N 0.240 120.715 120.500 -0.041 0.000 3.188 131 R HA -0.116 4.223 4.340 -0.002 0.000 0.247 131 R C -2.343 173.885 176.300 -0.121 0.000 0.918 131 R CA 0.405 56.460 56.100 -0.076 0.000 0.629 131 R CB -2.031 28.217 30.300 -0.087 0.000 1.087 131 R HN 0.620 nan 8.270 nan 0.000 0.462 132 P HA -0.015 nan 4.420 nan 0.000 0.272 132 P C -0.128 177.109 177.300 -0.106 0.000 1.240 132 P CA -0.148 62.913 63.100 -0.066 0.000 0.791 132 P CB 0.404 32.130 31.700 0.043 0.000 0.978 133 Y N -0.207 120.113 120.300 0.034 0.000 2.480 133 Y HA 0.346 4.894 4.550 -0.002 0.000 0.338 133 Y C 1.153 177.050 175.900 -0.004 0.000 1.220 133 Y CA 0.387 58.497 58.100 0.018 0.000 1.430 133 Y CB 0.096 38.540 38.460 -0.026 0.000 1.311 133 Y HN 0.406 nan 8.280 nan 0.000 0.575 134 A N 3.315 126.244 122.820 0.182 0.000 2.386 134 A HA 0.834 5.153 4.320 -0.002 0.000 0.311 134 A C -1.379 176.154 177.584 -0.085 0.000 1.068 134 A CA -0.667 51.385 52.037 0.025 0.000 0.743 134 A CB 0.718 19.862 19.000 0.241 0.000 1.258 134 A HN 0.600 nan 8.150 nan 0.000 0.429 135 I N 1.178 121.604 120.570 -0.241 0.000 2.545 135 I HA 0.543 4.712 4.170 -0.002 0.000 0.292 135 I C -0.641 175.425 176.117 -0.085 0.000 1.040 135 I CA -0.666 60.516 61.300 -0.196 0.000 1.068 135 I CB 2.254 39.986 38.000 -0.446 0.000 1.251 135 I HN 0.274 nan 8.210 nan 0.000 0.424 136 V N 6.620 126.497 119.914 -0.063 0.000 2.483 136 V HA 0.527 4.646 4.120 -0.002 0.000 0.297 136 V C -0.361 175.665 176.094 -0.115 0.000 1.027 136 V CA -0.416 61.810 62.300 -0.124 0.000 0.855 136 V CB 1.734 33.403 31.823 -0.257 0.000 0.995 136 V HN 0.493 nan 8.190 nan 0.000 0.424 137 I N 6.998 127.512 120.570 -0.094 0.000 2.448 137 I HA 0.392 4.560 4.170 -0.002 0.000 0.281 137 I C -2.658 173.348 176.117 -0.186 0.000 1.027 137 I CA -1.933 59.264 61.300 -0.171 0.000 1.111 137 I CB 2.589 40.451 38.000 -0.231 0.000 1.236 137 I HN 0.413 nan 8.210 nan 0.000 0.452 138 P HA 0.383 nan 4.420 nan 0.000 0.276 138 P C -0.748 176.513 177.300 -0.064 0.000 1.230 138 P CA -0.017 63.021 63.100 -0.104 0.000 0.776 138 P CB 0.852 32.500 31.700 -0.087 0.000 0.888 139 I N 2.258 122.854 120.570 0.043 0.000 2.582 139 I HA 0.420 4.589 4.170 -0.002 0.000 0.292 139 I C 0.041 176.258 176.117 0.167 0.000 1.066 139 I CA -0.807 60.565 61.300 0.120 0.000 1.053 139 I CB 2.490 40.599 38.000 0.181 0.000 1.241 139 I HN 0.143 nan 8.210 nan 0.000 0.421 140 K N 5.894 126.376 120.400 0.137 0.000 2.376 140 K HA 0.456 4.775 4.320 -0.002 0.000 0.257 140 K C -0.919 175.751 176.600 0.117 0.000 0.939 140 K CA -0.798 55.571 56.287 0.138 0.000 0.809 140 K CB 1.414 33.976 32.500 0.103 0.000 1.121 140 K HN 0.390 nan 8.250 nan 0.000 0.425 141 K N 2.227 122.715 120.400 0.148 0.000 2.098 141 K HA 0.113 4.432 4.320 -0.002 0.000 0.257 141 K C -0.234 176.416 176.600 0.083 0.000 0.999 141 K CA -0.451 55.810 56.287 -0.043 0.000 0.924 141 K CB 0.947 33.191 32.500 -0.427 0.000 1.028 141 K HN 0.796 nan 8.250 nan 0.000 0.466 142 D N -0.704 119.721 120.400 0.043 0.000 2.383 142 D HA 0.173 4.812 4.640 -0.002 0.000 0.248 142 D C 0.804 177.226 176.300 0.203 0.000 1.170 142 D CA -0.477 53.604 54.000 0.134 0.000 0.977 142 D CB 0.486 41.348 40.800 0.103 0.000 1.120 142 D HN 0.354 nan 8.370 nan 0.000 0.481 143 A N 0.212 123.180 122.820 0.247 0.000 1.972 143 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 143 A C 1.857 179.592 177.584 0.252 0.000 1.169 143 A CA 1.504 53.728 52.037 0.313 0.000 0.635 143 A CB -0.832 18.301 19.000 0.221 0.000 0.810 143 A HN 0.629 nan 8.150 nan 0.000 0.446 144 E N -0.843 119.486 120.200 0.216 0.000 2.110 144 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 144 E C 1.674 178.366 176.600 0.153 0.000 0.988 144 E CA 1.081 57.609 56.400 0.214 0.000 0.804 144 E CB -0.307 29.554 29.700 0.268 0.000 0.745 144 E HN 0.826 nan 8.360 nan 0.000 0.458 145 W N 0.105 121.321 121.300 -0.140 0.000 2.333 145 W HA -0.231 4.426 4.660 -0.005 0.000 0.316 145 W C 1.045 177.348 176.519 -0.360 0.000 1.215 145 W CA 1.343 58.370 57.345 -0.530 0.000 1.278 145 W CB -0.571 28.414 29.460 -0.792 0.000 1.154 145 W HN 0.185 nan 8.180 nan 0.000 0.486 146 W N 0.414 121.804 121.300 0.151 0.000 2.465 146 W HA -0.019 4.640 4.660 -0.001 0.000 0.268 146 W C 2.636 179.133 176.519 -0.036 0.000 1.242 146 W CA 1.124 58.494 57.345 0.042 0.000 1.248 146 W CB -0.841 28.702 29.460 0.137 0.000 1.118 146 W HN -0.091 nan 8.180 nan 0.000 0.587 147 A N 0.213 123.121 122.820 0.147 0.000 2.066 147 A HA 0.052 4.371 4.320 -0.002 0.000 0.218 147 A C 0.996 178.572 177.584 -0.014 0.000 1.157 147 A CA 0.395 52.478 52.037 0.078 0.000 0.670 147 A CB -0.689 18.361 19.000 0.083 0.000 0.804 147 A HN 0.123 nan 8.150 nan 0.000 0.453 148 L N 1.373 122.520 121.223 -0.126 0.000 2.461 148 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 148 L C 0.261 177.039 176.870 -0.153 0.000 1.197 148 L CA -0.547 54.181 54.840 -0.188 0.000 0.836 148 L CB 0.422 42.251 42.059 -0.383 0.000 1.105 148 L HN 0.522 nan 8.230 nan 0.000 0.477 149 D N 0.498 120.836 120.400 -0.102 0.000 2.360 149 D HA -0.008 4.631 4.640 -0.002 0.000 0.242 149 D C 0.676 176.935 176.300 -0.069 0.000 1.184 149 D CA -0.568 53.396 54.000 -0.060 0.000 0.930 149 D CB 0.628 41.408 40.800 -0.033 0.000 1.161 149 D HN 0.462 nan 8.370 nan 0.000 0.447 150 Q N -0.008 119.784 119.800 -0.012 0.000 2.135 150 Q HA -0.276 4.062 4.340 -0.002 0.000 0.204 150 Q C 1.821 177.855 176.000 0.057 0.000 0.981 150 Q CA 2.139 57.968 55.803 0.043 0.000 0.856 150 Q CB -0.254 28.508 28.738 0.039 0.000 0.902 150 Q HN 0.752 nan 8.270 nan 0.000 0.425 151 E N -1.028 119.185 120.200 0.022 0.000 2.077 151 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 151 E C 1.743 178.345 176.600 0.004 0.000 0.989 151 E CA 1.084 57.502 56.400 0.030 0.000 0.800 151 E CB -0.273 29.438 29.700 0.018 0.000 0.746 151 E HN 0.459 nan 8.360 nan 0.000 0.452 152 A N 1.211 124.003 122.820 -0.047 0.000 1.898 152 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 152 A C 2.204 179.687 177.584 -0.168 0.000 1.181 152 A CA 1.395 53.377 52.037 -0.092 0.000 0.620 152 A CB -0.445 18.485 19.000 -0.118 0.000 0.819 152 A HN 0.173 nan 8.150 nan 0.000 0.442 153 R N -0.964 119.377 120.500 -0.265 0.000 2.115 153 R HA -0.077 4.262 4.340 -0.002 0.000 0.230 153 R C 2.206 178.313 176.300 -0.323 0.000 1.111 153 R CA 1.688 57.505 56.100 -0.473 0.000 0.976 153 R CB -0.527 29.426 30.300 -0.580 0.000 0.870 153 R HN 0.553 nan 8.270 nan 0.000 0.445 154 T N 0.681 115.208 114.554 -0.045 0.000 2.708 154 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 154 T C 1.910 176.683 174.700 0.122 0.000 1.037 154 T CA 1.402 63.578 62.100 0.126 0.000 1.146 154 T CB -0.219 68.811 68.868 0.270 0.000 0.865 154 T HN 0.362 nan 8.240 nan 0.000 0.435 155 A N 1.252 124.103 122.820 0.052 0.000 1.908 155 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 155 A C 2.312 179.898 177.584 0.004 0.000 1.181 155 A CA 1.227 53.283 52.037 0.031 0.000 0.627 155 A CB -0.857 18.151 19.000 0.014 0.000 0.818 155 A HN 0.478 nan 8.150 nan 0.000 0.445 156 L N -1.260 119.959 121.223 -0.006 0.000 2.093 156 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 156 L C 2.621 179.518 176.870 0.046 0.000 1.085 156 L CA 0.942 55.810 54.840 0.048 0.000 0.755 156 L CB -0.442 41.694 42.059 0.128 0.000 0.904 156 L HN 0.324 nan 8.230 nan 0.000 0.435 157 M N -0.852 118.738 119.600 -0.017 0.000 2.319 157 M HA -0.156 4.323 4.480 -0.002 0.000 0.265 157 M C 2.127 178.414 176.300 -0.020 0.000 1.068 157 M CA 1.290 56.585 55.300 -0.009 0.000 1.118 157 M CB -0.950 31.558 32.600 -0.154 0.000 1.395 157 M HN 0.314 nan 8.290 nan 0.000 0.435 158 Q N 0.422 120.100 119.800 -0.203 0.000 2.119 158 Q HA -0.201 4.138 4.340 -0.002 0.000 0.201 158 Q C 1.989 177.808 176.000 -0.301 0.000 0.972 158 Q CA 1.599 57.009 55.803 -0.654 0.000 0.847 158 Q CB 0.075 28.532 28.738 -0.469 0.000 0.903 158 Q HN 0.593 nan 8.270 nan 0.000 0.433 159 E N -0.709 119.421 120.200 -0.117 0.000 2.051 159 E HA -0.287 4.062 4.350 -0.002 0.000 0.192 159 E C 1.835 178.427 176.600 -0.012 0.000 0.991 159 E CA 1.331 57.699 56.400 -0.054 0.000 0.799 159 E CB -0.198 29.497 29.700 -0.009 0.000 0.748 159 E HN 0.535 nan 8.360 nan 0.000 0.449 160 H N -0.118 118.908 119.070 -0.074 0.000 2.265 160 H HA -0.145 4.409 4.556 -0.003 0.000 0.293 160 H C 2.026 177.322 175.328 -0.054 0.000 1.089 160 H CA 3.017 59.035 56.048 -0.050 0.000 1.244 160 H CB -0.348 29.399 29.762 -0.025 0.000 1.355 160 H HN 0.103 nan 8.280 nan 0.000 0.485 161 T N -0.100 114.517 114.554 0.105 0.000 2.720 161 T HA -0.245 4.103 4.350 -0.002 0.000 0.268 161 T C 1.975 176.641 174.700 -0.057 0.000 1.037 161 T CA 1.571 63.687 62.100 0.028 0.000 1.144 161 T CB -0.406 68.420 68.868 -0.070 0.000 0.864 161 T HN 0.333 nan 8.240 nan 0.000 0.444 162 Q N 1.376 121.112 119.800 -0.108 0.000 2.096 162 Q HA -0.025 4.314 4.340 -0.002 0.000 0.204 162 Q C 2.298 178.262 176.000 -0.061 0.000 0.982 162 Q CA 1.927 57.677 55.803 -0.088 0.000 0.850 162 Q CB -0.728 27.951 28.738 -0.098 0.000 0.901 162 Q HN 0.537 nan 8.270 nan 0.000 0.422 163 A N -0.301 122.476 122.820 -0.072 0.000 2.015 163 A HA 0.072 4.391 4.320 -0.002 0.000 0.219 163 A C 2.121 179.703 177.584 -0.003 0.000 1.163 163 A CA 1.519 53.519 52.037 -0.062 0.000 0.646 163 A CB -0.753 18.178 19.000 -0.115 0.000 0.806 163 A HN 0.479 nan 8.150 nan 0.000 0.448 164 A N -0.587 122.215 122.820 -0.030 0.000 2.169 164 A HA 0.270 4.589 4.320 -0.002 0.000 0.212 164 A C 1.915 179.585 177.584 0.144 0.000 1.153 164 A CA 0.506 52.584 52.037 0.069 0.000 0.756 164 A CB -0.431 18.547 19.000 -0.035 0.000 0.813 164 A HN 0.443 nan 8.150 nan 0.000 0.471 165 L N -0.301 120.947 121.223 0.042 0.000 2.079 165 L HA -0.131 4.207 4.340 -0.002 0.000 0.210 165 L C -0.614 176.218 176.870 -0.065 0.000 1.081 165 L CA 1.306 56.149 54.840 0.005 0.000 0.752 165 L CB -1.407 40.640 42.059 -0.020 0.000 0.896 165 L HN 0.247 nan 8.230 nan 0.000 0.433 166 P HA -0.146 nan 4.420 nan 0.000 0.230 166 P C 0.487 177.450 177.300 -0.560 0.000 1.158 166 P CA 1.265 64.099 63.100 -0.443 0.000 0.769 166 P CB -0.022 31.257 31.700 -0.702 0.000 0.807 167 Y N -2.113 118.175 120.300 -0.021 0.000 2.507 167 Y HA 0.233 4.783 4.550 0.000 0.000 0.254 167 Y C 1.863 177.784 175.900 0.036 0.000 1.171 167 Y CA -0.203 57.895 58.100 -0.003 0.000 1.238 167 Y CB -0.713 37.725 38.460 -0.037 0.000 1.148 167 Y HN -0.167 nan 8.280 nan 0.000 0.525 168 L N -0.038 121.252 121.223 0.113 0.000 2.131 168 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 168 L C 2.106 179.040 176.870 0.107 0.000 1.092 168 L CA 1.620 56.529 54.840 0.115 0.000 0.759 168 L CB -0.217 41.889 42.059 0.078 0.000 0.903 168 L HN 0.201 nan 8.230 nan 0.000 0.435 169 K N -0.811 119.635 120.400 0.078 0.000 2.137 169 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 169 K C 1.962 178.618 176.600 0.093 0.000 1.052 169 K CA 1.706 58.035 56.287 0.071 0.000 0.961 169 K CB -0.060 32.465 32.500 0.041 0.000 0.741 169 K HN 0.404 nan 8.250 nan 0.000 0.452 170 T N -1.943 112.679 114.554 0.114 0.000 3.060 170 T HA 0.149 4.498 4.350 -0.002 0.000 0.249 170 T C 0.533 175.332 174.700 0.166 0.000 1.079 170 T CA -0.259 61.919 62.100 0.130 0.000 1.013 170 T CB 0.296 69.243 68.868 0.132 0.000 0.975 170 T HN -0.207 nan 8.240 nan 0.000 0.518 171 V N 1.693 121.724 119.914 0.194 0.000 2.447 171 V HA 0.430 4.548 4.120 -0.002 0.000 0.292 171 V C -0.288 175.950 176.094 0.240 0.000 1.021 171 V CA -1.454 60.983 62.300 0.228 0.000 0.850 171 V CB 1.750 33.734 31.823 0.269 0.000 1.005 171 V HN 0.293 nan 8.190 nan 0.000 0.426 172 K N 5.484 126.011 120.400 0.212 0.000 2.270 172 K HA 0.579 4.898 4.320 -0.002 0.000 0.276 172 K C 0.055 176.808 176.600 0.255 0.000 1.023 172 K CA -0.545 55.861 56.287 0.199 0.000 0.955 172 K CB 0.828 33.423 32.500 0.158 0.000 0.975 172 K HN 0.859 nan 8.250 nan 0.000 0.471 173 R N 2.193 122.825 120.500 0.220 0.000 2.795 173 R HA 0.508 4.847 4.340 -0.002 0.000 0.275 173 R C -1.498 174.840 176.300 0.063 0.000 0.981 173 R CA -1.143 55.039 56.100 0.138 0.000 0.917 173 R CB 1.728 32.205 30.300 0.294 0.000 1.202 173 R HN 0.499 nan 8.270 nan 0.000 0.469 174 K N 1.959 122.330 120.400 -0.048 0.000 2.543 174 K HA 0.356 4.675 4.320 -0.002 0.000 0.255 174 K C -2.048 174.449 176.600 -0.172 0.000 0.934 174 K CA -0.872 55.384 56.287 -0.053 0.000 0.810 174 K CB 2.080 34.609 32.500 0.049 0.000 1.315 174 K HN 0.486 nan 8.250 nan 0.000 0.433 175 L N 4.373 125.449 121.223 -0.246 0.000 2.333 175 L HA 0.535 4.874 4.340 -0.002 0.000 0.280 175 L C -1.883 174.832 176.870 -0.260 0.000 1.004 175 L CA -0.244 54.497 54.840 -0.164 0.000 0.820 175 L CB 0.962 42.973 42.059 -0.080 0.000 1.247 175 L HN 0.561 nan 8.230 nan 0.000 0.416 176 Y N 3.338 123.701 120.300 0.105 0.000 2.393 176 Y HA 0.475 5.025 4.550 -0.001 0.000 0.341 176 Y C -0.081 175.899 175.900 0.135 0.000 0.988 176 Y CA -0.644 57.562 58.100 0.177 0.000 1.078 176 Y CB 1.458 40.037 38.460 0.198 0.000 1.203 176 Y HN 0.463 nan 8.280 nan 0.000 0.453 177 H N 1.590 120.848 119.070 0.313 0.000 2.705 177 H HA 0.139 4.694 4.556 -0.003 0.000 0.291 177 H C 0.174 175.569 175.328 0.112 0.000 1.085 177 H CA -0.049 56.123 56.048 0.205 0.000 1.357 177 H CB 1.893 31.753 29.762 0.163 0.000 1.419 177 H HN 0.709 nan 8.280 nan 0.000 0.462 178 S N 2.420 118.165 115.700 0.074 0.000 2.505 178 S HA -0.000 4.469 4.470 -0.002 0.000 0.216 178 S C 0.513 175.121 174.600 0.013 0.000 1.018 178 S CA -0.240 58.003 58.200 0.072 0.000 0.911 178 S CB 0.350 63.577 63.200 0.044 0.000 0.818 178 S HN 0.586 nan 8.310 nan 0.000 0.497 179 T N 2.037 116.545 114.554 -0.077 0.000 2.849 179 T HA 0.367 4.716 4.350 -0.002 0.000 0.289 179 T C 1.308 175.984 174.700 -0.040 0.000 1.010 179 T CA 1.064 63.108 62.100 -0.095 0.000 1.161 179 T CB 0.257 69.013 68.868 -0.188 0.000 0.989 179 T HN 0.707 nan 8.240 nan 0.000 0.523 180 G N 2.354 111.135 108.800 -0.031 0.000 2.217 180 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 180 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 180 G C 0.727 175.638 174.900 0.018 0.000 0.990 180 G CA 0.240 45.332 45.100 -0.013 0.000 0.627 180 G HN 0.666 nan 8.290 nan 0.000 0.522 181 L N 0.533 121.786 121.223 0.050 0.000 2.554 181 L HA 0.406 4.745 4.340 -0.002 0.000 0.225 181 L C 0.942 177.886 176.870 0.124 0.000 1.104 181 L CA 0.819 55.716 54.840 0.095 0.000 0.866 181 L CB -0.067 42.086 42.059 0.158 0.000 1.047 181 L HN 0.568 nan 8.230 nan 0.000 0.468 182 D N -3.885 116.556 120.400 0.069 0.000 3.213 182 D HA 0.026 4.665 4.640 -0.002 0.000 0.357 182 D C -0.498 175.812 176.300 0.016 0.000 1.446 182 D CA -0.618 53.408 54.000 0.044 0.000 0.893 182 D CB 0.051 40.869 40.800 0.030 0.000 1.466 182 D HN -0.312 nan 8.370 nan 0.000 0.541 183 D N -0.524 119.880 120.400 0.006 0.000 2.325 183 D HA 0.204 4.843 4.640 -0.002 0.000 0.225 183 D C 0.291 176.596 176.300 0.009 0.000 1.096 183 D CA 0.364 54.367 54.000 0.005 0.000 0.844 183 D CB 0.520 41.322 40.800 0.004 0.000 0.925 183 D HN 0.365 nan 8.370 nan 0.000 0.513 184 V N -2.904 117.011 119.914 0.001 0.000 3.074 184 V HA 0.425 4.544 4.120 -0.002 0.000 0.314 184 V C 0.511 176.581 176.094 -0.040 0.000 1.117 184 V CA -0.775 61.526 62.300 0.002 0.000 1.014 184 V CB 2.658 34.484 31.823 0.005 0.000 1.057 184 V HN -0.327 nan 8.190 nan 0.000 0.438 185 D N 0.459 120.813 120.400 -0.077 0.000 2.240 185 D HA 0.218 4.857 4.640 -0.002 0.000 0.206 185 D C -0.203 175.697 176.300 -0.667 0.000 0.963 185 D CA 1.645 55.440 54.000 -0.342 0.000 0.863 185 D CB 0.283 40.904 40.800 -0.297 0.000 0.973 185 D HN 0.518 nan 8.370 nan 0.000 0.501 186 F N -0.052 119.937 119.950 0.066 0.000 2.588 186 F HA 0.458 4.986 4.527 0.000 0.000 0.310 186 F C -0.254 175.539 175.800 -0.012 0.000 1.082 186 F CA -1.017 56.991 58.000 0.013 0.000 0.929 186 F CB 1.717 40.702 39.000 -0.025 0.000 1.254 186 F HN -0.375 nan 8.300 nan 0.000 0.455 187 I N 1.763 122.449 120.570 0.193 0.000 2.362 187 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 187 I C -0.192 175.989 176.117 0.107 0.000 0.994 187 I CA -0.602 60.716 61.300 0.029 0.000 1.158 187 I CB 1.876 39.766 38.000 -0.183 0.000 1.315 187 I HN 0.652 nan 8.210 nan 0.000 0.451 188 T N 2.703 117.248 114.554 -0.016 0.000 2.824 188 T HA 0.554 4.903 4.350 -0.002 0.000 0.280 188 T C -0.961 173.598 174.700 -0.235 0.000 0.995 188 T CA -0.666 61.376 62.100 -0.095 0.000 1.009 188 T CB 1.450 70.350 68.868 0.054 0.000 0.955 188 T HN 0.468 nan 8.240 nan 0.000 0.452 189 Y N 2.754 122.693 120.300 -0.601 0.000 2.406 189 Y HA 0.666 5.214 4.550 -0.002 0.000 0.340 189 Y C -2.209 173.212 175.900 -0.798 0.000 0.975 189 Y CA -1.890 55.946 58.100 -0.439 0.000 1.056 189 Y CB 1.478 40.006 38.460 0.113 0.000 1.210 189 Y HN 0.736 nan 8.280 nan 0.000 0.448 190 F N 3.050 122.632 119.950 -0.614 0.000 2.576 190 F HA 0.552 5.077 4.527 -0.003 0.000 0.313 190 F C -0.654 174.761 175.800 -0.642 0.000 1.078 190 F CA -0.957 56.758 58.000 -0.476 0.000 0.921 190 F CB 2.261 41.082 39.000 -0.298 0.000 1.232 190 F HN 0.395 nan 8.300 nan 0.000 0.459 191 E N 0.565 120.676 120.200 -0.149 0.000 2.222 191 E HA 0.648 4.997 4.350 -0.002 0.000 0.267 191 E C -1.056 175.574 176.600 0.051 0.000 0.884 191 E CA -0.864 55.504 56.400 -0.053 0.000 0.764 191 E CB 2.683 32.410 29.700 0.045 0.000 1.169 191 E HN 0.557 nan 8.360 nan 0.000 0.413 192 T N 0.957 115.558 114.554 0.077 0.000 2.889 192 T HA 0.128 4.477 4.350 -0.002 0.000 0.315 192 T C -0.283 174.538 174.700 0.201 0.000 1.291 192 T CA -0.534 61.645 62.100 0.132 0.000 1.028 192 T CB 1.352 70.298 68.868 0.131 0.000 1.235 192 T HN 0.361 nan 8.240 nan 0.000 0.491 193 E N 1.943 122.249 120.200 0.176 0.000 2.442 193 E HA 0.131 4.480 4.350 -0.002 0.000 0.195 193 E C 0.238 176.991 176.600 0.256 0.000 1.030 193 E CA 0.410 56.926 56.400 0.194 0.000 0.869 193 E CB 0.383 30.148 29.700 0.108 0.000 0.857 193 E HN 0.427 nan 8.360 nan 0.000 0.505 194 R N 0.933 121.553 120.500 0.200 0.000 2.443 194 R HA 0.344 4.682 4.340 -0.002 0.000 0.287 194 R C 1.139 177.506 176.300 0.111 0.000 1.425 194 R CA -0.148 56.039 56.100 0.145 0.000 1.300 194 R CB 0.748 31.122 30.300 0.123 0.000 1.129 194 R HN -0.050 nan 8.270 nan 0.000 0.577 195 L N 0.945 122.176 121.223 0.014 0.000 2.127 195 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 195 L C 2.267 179.176 176.870 0.065 0.000 1.089 195 L CA 1.561 56.378 54.840 -0.038 0.000 0.757 195 L CB -0.094 41.798 42.059 -0.279 0.000 0.899 195 L HN 0.653 nan 8.230 nan 0.000 0.434 196 E N -0.006 120.221 120.200 0.045 0.000 2.150 196 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 196 E C 1.577 178.247 176.600 0.116 0.000 0.985 196 E CA 1.048 57.491 56.400 0.071 0.000 0.814 196 E CB 0.200 29.921 29.700 0.035 0.000 0.752 196 E HN 0.421 nan 8.360 nan 0.000 0.466 197 D N -0.003 120.472 120.400 0.125 0.000 2.104 197 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 197 D C 1.538 177.855 176.300 0.029 0.000 0.994 197 D CA 0.816 54.913 54.000 0.161 0.000 0.830 197 D CB -0.389 40.540 40.800 0.214 0.000 0.959 197 D HN 0.180 nan 8.370 nan 0.000 0.452 198 F N 0.847 120.747 119.950 -0.082 0.000 2.102 198 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 198 F C 2.413 178.060 175.800 -0.256 0.000 1.105 198 F CA 1.817 59.692 58.000 -0.208 0.000 1.239 198 F CB -0.601 38.304 39.000 -0.158 0.000 0.991 198 F HN 0.069 nan 8.300 nan 0.000 0.474 199 H N 0.140 119.061 119.070 -0.250 0.000 2.352 199 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 199 H C 2.013 177.108 175.328 -0.388 0.000 1.097 199 H CA 2.442 58.309 56.048 -0.301 0.000 1.311 199 H CB -0.537 29.146 29.762 -0.131 0.000 1.377 199 H HN 0.176 nan 8.280 nan 0.000 0.504 200 N N 0.127 118.582 118.700 -0.409 0.000 2.244 200 N HA -0.109 4.629 4.740 -0.002 0.000 0.183 200 N C 2.024 177.089 175.510 -0.741 0.000 1.016 200 N CA 1.039 53.829 53.050 -0.433 0.000 0.866 200 N CB -0.406 38.050 38.487 -0.052 0.000 0.980 200 N HN 0.407 nan 8.380 nan 0.000 0.430 201 L N 0.783 121.302 121.223 -1.175 0.000 2.017 201 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 201 L C 1.884 178.210 176.870 -0.907 0.000 1.073 201 L CA 1.428 55.399 54.840 -1.449 0.000 0.745 201 L CB -0.697 40.559 42.059 -1.338 0.000 0.894 201 L HN -0.109 nan 8.230 nan 0.000 0.432 202 V N 0.142 119.499 119.914 -0.928 0.000 2.343 202 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 202 V C 2.814 178.535 176.094 -0.622 0.000 1.051 202 V CA 1.896 63.769 62.300 -0.712 0.000 1.036 202 V CB -0.951 30.475 31.823 -0.661 0.000 0.654 202 V HN 0.537 nan 8.190 nan 0.000 0.451 203 R N 1.438 121.546 120.500 -0.653 0.000 2.103 203 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 203 R C 2.127 178.160 176.300 -0.445 0.000 1.142 203 R CA 2.096 57.869 56.100 -0.546 0.000 0.960 203 R CB -1.053 28.924 30.300 -0.538 0.000 0.858 203 R HN 0.450 nan 8.270 nan 0.000 0.439 204 A N 0.199 122.772 122.820 -0.412 0.000 1.933 204 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 204 A C 2.253 179.650 177.584 -0.311 0.000 1.175 204 A CA 1.455 53.320 52.037 -0.286 0.000 0.628 204 A CB -0.500 18.396 19.000 -0.174 0.000 0.814 204 A HN 0.371 nan 8.150 nan 0.000 0.444 205 L N -0.939 120.048 121.223 -0.394 0.000 2.313 205 L HA -0.143 4.196 4.340 -0.002 0.000 0.214 205 L C 2.597 179.194 176.870 -0.456 0.000 1.119 205 L CA 0.731 55.353 54.840 -0.364 0.000 0.809 205 L CB -0.414 41.427 42.059 -0.364 0.000 0.933 205 L HN 0.482 nan 8.230 nan 0.000 0.449 206 Q N -0.452 118.921 119.800 -0.712 0.000 2.291 206 Q HA -0.222 4.117 4.340 -0.002 0.000 0.205 206 Q C 2.136 177.764 176.000 -0.619 0.000 0.970 206 Q CA 0.952 56.034 55.803 -1.202 0.000 0.876 206 Q CB -0.006 28.055 28.738 -1.129 0.000 0.935 206 Q HN 0.413 nan 8.270 nan 0.000 0.455 207 Q N 1.059 120.646 119.800 -0.355 0.000 2.331 207 Q HA -0.021 4.318 4.340 -0.002 0.000 0.203 207 Q C 0.548 176.492 176.000 -0.093 0.000 0.944 207 Q CA 0.407 56.097 55.803 -0.188 0.000 0.892 207 Q CB 0.346 28.987 28.738 -0.163 0.000 0.983 207 Q HN 0.276 nan 8.270 nan 0.000 0.482 208 V N -0.519 119.351 119.914 -0.075 0.000 2.881 208 V HA 0.155 4.274 4.120 -0.002 0.000 0.303 208 V C 1.113 177.254 176.094 0.078 0.000 1.070 208 V CA -0.415 61.887 62.300 0.003 0.000 1.074 208 V CB 0.940 32.768 31.823 0.009 0.000 1.012 208 V HN 0.054 nan 8.190 nan 0.000 0.482 209 K N 0.918 121.372 120.400 0.090 0.000 2.209 209 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 209 K C 1.923 178.655 176.600 0.219 0.000 1.048 209 K CA 1.462 57.829 56.287 0.132 0.000 0.940 209 K CB -0.063 32.514 32.500 0.128 0.000 0.729 209 K HN 0.900 nan 8.250 nan 0.000 0.451 210 E N 1.017 121.342 120.200 0.208 0.000 2.265 210 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 210 E C 1.659 178.309 176.600 0.083 0.000 0.996 210 E CA 0.737 57.241 56.400 0.174 0.000 0.832 210 E CB -0.077 29.662 29.700 0.064 0.000 0.756 210 E HN 0.262 nan 8.360 nan 0.000 0.491 211 F N 1.782 121.710 119.950 -0.037 0.000 2.216 211 F HA -0.117 4.408 4.527 -0.002 0.000 0.300 211 F C 2.013 177.737 175.800 -0.127 0.000 1.085 211 F CA 1.232 59.160 58.000 -0.121 0.000 1.326 211 F CB -0.033 38.861 39.000 -0.176 0.000 1.027 211 F HN -0.043 nan 8.300 nan 0.000 0.497 212 R N -0.368 120.064 120.500 -0.114 0.000 2.127 212 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 212 R C 1.891 177.980 176.300 -0.352 0.000 1.134 212 R CA 1.378 57.330 56.100 -0.248 0.000 0.975 212 R CB -1.358 28.822 30.300 -0.199 0.000 0.865 212 R HN 0.417 nan 8.270 nan 0.000 0.447 213 H N 0.174 119.120 119.070 -0.208 0.000 2.547 213 H HA 0.167 4.721 4.556 -0.002 0.000 0.266 213 H C -0.231 174.931 175.328 -0.276 0.000 0.988 213 H CA 0.084 56.021 56.048 -0.186 0.000 1.147 213 H CB 0.053 29.742 29.762 -0.123 0.000 1.365 213 H HN 0.061 nan 8.280 nan 0.000 0.589 214 N N 1.516 120.051 118.700 -0.275 0.000 2.482 214 N HA 0.001 4.740 4.740 -0.002 0.000 0.242 214 N C 1.492 176.905 175.510 -0.162 0.000 1.100 214 N CA 0.038 52.954 53.050 -0.224 0.000 0.946 214 N CB 1.003 39.309 38.487 -0.302 0.000 1.227 214 N HN 0.347 nan 8.380 nan 0.000 0.508 215 R N 2.228 122.692 120.500 -0.060 0.000 2.092 215 R HA 0.010 4.349 4.340 -0.002 0.000 0.231 215 R C 0.274 176.576 176.300 0.003 0.000 1.119 215 R CA 1.144 57.231 56.100 -0.023 0.000 0.970 215 R CB 0.392 30.709 30.300 0.028 0.000 0.864 215 R HN 0.395 nan 8.270 nan 0.000 0.440 216 R N -0.364 120.165 120.500 0.049 0.000 2.574 216 R HA 0.236 4.575 4.340 -0.002 0.000 0.288 216 R C -2.114 174.304 176.300 0.198 0.000 1.004 216 R CA -0.583 55.580 56.100 0.104 0.000 0.895 216 R CB 1.266 31.611 30.300 0.075 0.000 1.191 216 R HN 0.068 nan 8.270 nan 0.000 0.444 217 F N 4.707 124.705 119.950 0.080 0.000 2.671 217 F HA 0.488 5.014 4.527 -0.003 0.000 0.332 217 F C 0.216 176.092 175.800 0.127 0.000 1.189 217 F CA 0.858 58.906 58.000 0.081 0.000 0.988 217 F CB 1.591 40.611 39.000 0.034 0.000 1.258 217 F HN 0.883 nan 8.300 nan 0.000 0.471 218 G N 4.262 112.953 108.800 -0.182 0.000 2.498 218 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.245 218 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.245 218 G C -0.391 174.516 174.900 0.012 0.000 1.204 218 G CA -0.022 44.991 45.100 -0.145 0.000 0.933 218 G HN 1.433 nan 8.290 nan 0.000 0.574 219 H N -0.248 118.823 119.070 0.001 0.000 2.765 219 H HA -0.112 4.443 4.556 -0.002 0.000 0.332 219 H C -2.010 173.306 175.328 -0.019 0.000 1.180 219 H CA 1.377 57.429 56.048 0.006 0.000 1.142 219 H CB -1.923 27.851 29.762 0.021 0.000 1.576 219 H HN 0.738 nan 8.280 nan 0.000 0.420 220 P HA 0.257 nan 4.420 nan 0.000 0.290 220 P C -0.128 177.119 177.300 -0.088 0.000 1.283 220 P CA -0.501 62.574 63.100 -0.042 0.000 0.869 220 P CB 1.460 33.148 31.700 -0.019 0.000 1.100 221 T N 2.543 117.035 114.554 -0.103 0.000 2.727 221 T HA 0.355 4.704 4.350 -0.002 0.000 0.298 221 T C 0.281 174.951 174.700 -0.049 0.000 0.942 221 T CA -0.177 61.874 62.100 -0.081 0.000 0.997 221 T CB -0.323 68.513 68.868 -0.053 0.000 0.917 221 T HN 0.184 nan 8.240 nan 0.000 0.487 222 L N 4.404 125.595 121.223 -0.054 0.000 2.275 222 L HA 0.598 4.937 4.340 -0.002 0.000 0.288 222 L C -0.433 176.422 176.870 -0.026 0.000 1.046 222 L CA -0.982 53.836 54.840 -0.035 0.000 0.805 222 L CB 1.187 43.217 42.059 -0.049 0.000 1.193 222 L HN 0.375 nan 8.230 nan 0.000 0.426 223 L N 2.931 124.154 121.223 -0.000 0.000 2.362 223 L HA 0.955 5.294 4.340 -0.002 0.000 0.275 223 L C -0.180 176.734 176.870 0.073 0.000 0.998 223 L CA 0.185 55.035 54.840 0.015 0.000 0.820 223 L CB 1.769 43.831 42.059 0.005 0.000 1.270 223 L HN 0.573 nan 8.230 nan 0.000 0.415 224 G N 1.280 110.159 108.800 0.131 0.000 2.682 224 G HA2 0.590 4.549 3.960 -0.002 0.000 0.290 224 G HA3 0.590 4.549 3.960 -0.002 0.000 0.290 224 G C -1.442 173.611 174.900 0.254 0.000 1.425 224 G CA -0.134 45.083 45.100 0.195 0.000 0.807 224 G HN 0.684 nan 8.290 nan 0.000 0.482 225 T N -1.638 113.040 114.554 0.208 0.000 2.797 225 T HA 0.617 4.966 4.350 -0.002 0.000 0.279 225 T C 0.139 174.909 174.700 0.118 0.000 0.991 225 T CA -0.524 61.636 62.100 0.100 0.000 0.979 225 T CB 1.611 70.470 68.868 -0.016 0.000 0.943 225 T HN 0.556 nan 8.240 nan 0.000 0.444 226 M N 3.487 123.129 119.600 0.070 0.000 2.217 226 M HA 0.408 4.887 4.480 -0.002 0.000 0.352 226 M C -0.107 176.124 176.300 -0.114 0.000 1.376 226 M CA 0.305 55.543 55.300 -0.103 0.000 1.107 226 M CB 0.368 32.933 32.600 -0.059 0.000 1.723 226 M HN 0.906 nan 8.290 nan 0.000 0.461 227 S N 5.782 121.393 115.700 -0.148 0.000 2.537 227 S HA 0.720 5.188 4.470 -0.002 0.000 0.270 227 S C -2.858 171.710 174.600 -0.053 0.000 1.142 227 S CA -1.252 56.908 58.200 -0.067 0.000 0.870 227 S CB 1.700 64.890 63.200 -0.017 0.000 1.112 227 S HN 0.485 nan 8.310 nan 0.000 0.466 228 P HA 0.186 nan 4.420 nan 0.000 0.271 228 P C 0.844 178.166 177.300 0.037 0.000 1.218 228 P CA -0.557 62.544 63.100 0.002 0.000 0.780 228 P CB 0.435 32.139 31.700 0.007 0.000 0.901 229 L N 2.712 123.975 121.223 0.066 0.000 2.042 229 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 229 L C 1.406 178.345 176.870 0.115 0.000 1.076 229 L CA 2.061 56.971 54.840 0.118 0.000 0.749 229 L CB -1.265 40.888 42.059 0.157 0.000 0.893 229 L HN 0.291 nan 8.230 nan 0.000 0.432 230 D N -0.234 120.221 120.400 0.091 0.000 2.158 230 D HA -0.213 4.426 4.640 -0.002 0.000 0.197 230 D C 2.042 178.389 176.300 0.078 0.000 0.995 230 D CA 1.470 55.522 54.000 0.086 0.000 0.846 230 D CB -0.069 40.770 40.800 0.065 0.000 0.941 230 D HN 0.551 nan 8.370 nan 0.000 0.456 231 E N -0.056 120.179 120.200 0.059 0.000 2.153 231 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 231 E C 2.296 178.924 176.600 0.046 0.000 0.988 231 E CA 0.536 56.961 56.400 0.042 0.000 0.811 231 E CB 0.023 29.737 29.700 0.023 0.000 0.746 231 E HN 0.394 nan 8.360 nan 0.000 0.466 232 I N 0.957 121.576 120.570 0.081 0.000 2.296 232 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 232 I C 2.438 178.657 176.117 0.171 0.000 1.087 232 I CA 0.590 61.956 61.300 0.110 0.000 1.393 232 I CB -0.291 37.815 38.000 0.176 0.000 1.093 232 I HN 0.033 nan 8.210 nan 0.000 0.421 233 L N 0.838 122.200 121.223 0.232 0.000 2.103 233 L HA -0.291 4.047 4.340 -0.002 0.000 0.215 233 L C 2.730 179.744 176.870 0.241 0.000 1.080 233 L CA 1.615 56.627 54.840 0.286 0.000 0.764 233 L CB -0.875 41.306 42.059 0.204 0.000 0.890 233 L HN 0.449 nan 8.230 nan 0.000 0.435 234 E N 1.340 121.620 120.200 0.134 0.000 2.077 234 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 234 E C 1.971 178.615 176.600 0.074 0.000 0.989 234 E CA 1.518 57.976 56.400 0.096 0.000 0.800 234 E CB 0.031 29.766 29.700 0.058 0.000 0.746 234 E HN 0.526 nan 8.360 nan 0.000 0.452 235 K N -0.477 119.905 120.400 -0.030 0.000 2.097 235 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 235 K C 2.108 178.687 176.600 -0.035 0.000 1.049 235 K CA 1.428 57.631 56.287 -0.139 0.000 0.933 235 K CB -0.321 31.954 32.500 -0.375 0.000 0.717 235 K HN 0.132 nan 8.250 nan 0.000 0.442 236 F N 0.700 120.830 119.950 0.300 0.000 2.661 236 F HA 0.060 4.585 4.527 -0.002 0.000 0.298 236 F C 2.204 178.208 175.800 0.340 0.000 1.137 236 F CA 0.408 58.660 58.000 0.420 0.000 1.454 236 F CB -0.317 38.837 39.000 0.258 0.000 1.103 236 F HN -0.008 nan 8.300 nan 0.000 0.577 237 A N -0.740 122.287 122.820 0.344 0.000 2.132 237 A HA 0.052 4.371 4.320 -0.002 0.000 0.213 237 A C 1.266 178.929 177.584 0.131 0.000 1.154 237 A CA -0.025 52.122 52.037 0.183 0.000 0.753 237 A CB -0.365 18.723 19.000 0.146 0.000 0.826 237 A HN 0.320 nan 8.150 nan 0.000 0.469 238 Q N 0.000 119.904 119.800 0.174 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 238 Q CA 0.000 55.894 55.803 0.151 0.000 1.022 238 Q CB 0.000 28.808 28.738 0.116 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481