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 3aa0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 D N 2.325 122.726 120.400 0.001 0.000 2.123 3 D HA -0.180 4.474 4.640 0.022 0.000 0.196 3 D C 1.782 178.084 176.300 0.003 0.000 0.992 3 D CA 1.908 55.910 54.000 0.003 0.000 0.833 3 D CB 0.037 40.840 40.800 0.005 0.000 0.954 3 D HN 0.537 nan 8.370 nan 0.000 0.455 4 Q N -0.456 119.345 119.800 0.001 0.000 2.061 4 Q HA -0.251 4.103 4.340 0.022 0.000 0.204 4 Q C 2.279 178.278 176.000 -0.000 0.000 0.984 4 Q CA 1.597 57.400 55.803 0.001 0.000 0.846 4 Q CB -0.021 28.717 28.738 -0.000 0.000 0.902 4 Q HN 0.444 nan 8.270 nan 0.000 0.421 5 Q N -0.247 119.552 119.800 -0.002 0.000 2.046 5 Q HA -0.171 4.182 4.340 0.022 0.000 0.200 5 Q C 2.200 178.198 176.000 -0.003 0.000 0.975 5 Q CA 1.264 57.065 55.803 -0.003 0.000 0.836 5 Q CB -0.142 28.593 28.738 -0.005 0.000 0.896 5 Q HN 0.347 nan 8.270 nan 0.000 0.428 6 L N 1.369 122.591 121.223 -0.002 0.000 2.042 6 L HA -0.214 4.139 4.340 0.022 0.000 0.210 6 L C 1.466 178.337 176.870 0.001 0.000 1.076 6 L CA 1.917 56.756 54.840 -0.001 0.000 0.749 6 L CB -0.427 41.632 42.059 0.000 0.000 0.893 6 L HN 0.112 nan 8.230 nan 0.000 0.432 7 D N -1.139 119.262 120.400 0.002 0.000 2.117 7 D HA -0.167 4.486 4.640 0.022 0.000 0.197 7 D C 2.308 178.609 176.300 0.001 0.000 0.987 7 D CA 1.603 55.605 54.000 0.003 0.000 0.829 7 D CB -0.399 40.403 40.800 0.003 0.000 0.961 7 D HN 0.444 nan 8.370 nan 0.000 0.460 8 C N 0.792 120.092 119.300 -0.000 0.000 2.440 8 C HA 0.018 4.491 4.460 0.022 0.000 0.278 8 C C 2.849 177.838 174.990 -0.002 0.000 1.295 8 C CA 0.689 59.706 59.018 -0.001 0.000 1.738 8 C CB -0.947 26.791 27.740 -0.002 0.000 1.987 8 C HN 0.352 nan 8.230 nan 0.000 0.492 9 A N 0.369 123.187 122.820 -0.002 0.000 1.898 9 A HA -0.067 4.266 4.320 0.022 0.000 0.216 9 A C 2.092 179.676 177.584 -0.001 0.000 1.181 9 A CA 1.360 53.396 52.037 -0.002 0.000 0.620 9 A CB -0.568 18.429 19.000 -0.005 0.000 0.819 9 A HN 0.604 nan 8.150 nan 0.000 0.442 10 L N -0.826 120.397 121.223 0.001 0.000 2.141 10 L HA -0.163 4.190 4.340 0.022 0.000 0.209 10 L C 2.296 179.167 176.870 0.002 0.000 1.094 10 L CA 1.646 56.488 54.840 0.003 0.000 0.763 10 L CB -0.515 41.547 42.059 0.006 0.000 0.908 10 L HN 0.472 nan 8.230 nan 0.000 0.437 11 D N 0.254 120.655 120.400 0.001 0.000 2.117 11 D HA -0.193 4.460 4.640 0.022 0.000 0.197 11 D C 2.368 178.667 176.300 -0.002 0.000 0.987 11 D CA 0.972 54.971 54.000 -0.001 0.000 0.829 11 D CB 0.085 40.884 40.800 -0.002 0.000 0.961 11 D HN 0.161 nan 8.370 nan 0.000 0.460 12 L N -0.172 121.050 121.223 -0.001 0.000 2.046 12 L HA -0.151 4.203 4.340 0.022 0.000 0.208 12 L C 2.234 179.105 176.870 0.002 0.000 1.077 12 L CA 0.687 55.527 54.840 -0.000 0.000 0.747 12 L CB -0.255 41.804 42.059 -0.001 0.000 0.896 12 L HN 0.267 nan 8.230 nan 0.000 0.432 13 M N -1.046 118.556 119.600 0.004 0.000 2.374 13 M HA -0.136 4.357 4.480 0.022 0.000 0.264 13 M C 2.015 178.320 176.300 0.008 0.000 1.067 13 M CA 1.305 56.611 55.300 0.010 0.000 1.103 13 M CB -0.983 31.625 32.600 0.013 0.000 1.402 13 M HN 0.185 nan 8.290 nan 0.000 0.444 14 R N -0.216 120.285 120.500 0.000 0.000 2.276 14 R HA 0.045 4.398 4.340 0.022 0.000 0.203 14 R C 1.794 178.087 176.300 -0.012 0.000 1.017 14 R CA 0.579 56.674 56.100 -0.007 0.000 1.010 14 R CB 0.077 30.371 30.300 -0.010 0.000 0.900 14 R HN 0.484 nan 8.270 nan 0.000 0.469 15 R N -0.727 119.769 120.500 -0.006 0.000 2.276 15 R HA 0.273 4.626 4.340 0.022 0.000 0.195 15 R C 0.523 176.820 176.300 -0.004 0.000 0.908 15 R CA -0.197 55.898 56.100 -0.009 0.000 1.083 15 R CB 0.232 30.527 30.300 -0.008 0.000 1.182 15 R HN -0.015 nan 8.270 nan 0.000 0.608 16 L N 3.779 125.003 121.223 0.003 0.000 2.485 16 L HA 0.111 4.464 4.340 0.022 0.000 0.275 16 L C -2.058 174.823 176.870 0.018 0.000 1.207 16 L CA -1.690 53.156 54.840 0.009 0.000 0.855 16 L CB -0.050 42.016 42.059 0.011 0.000 1.114 16 L HN -0.219 nan 8.230 nan 0.000 0.485 17 P HA -0.028 nan 4.420 nan 0.000 0.261 17 P C -1.934 175.410 177.300 0.073 0.000 1.183 17 P CA -0.729 62.392 63.100 0.035 0.000 0.761 17 P CB 0.120 31.837 31.700 0.030 0.000 0.785 18 P HA -0.108 nan 4.420 nan 0.000 0.229 18 P C 0.971 178.469 177.300 0.330 0.000 1.160 18 P CA 1.066 64.303 63.100 0.229 0.000 0.777 18 P CB 0.239 32.062 31.700 0.205 0.000 0.814 19 Q N -0.087 119.854 119.800 0.234 0.000 2.297 19 Q HA -0.148 4.206 4.340 0.022 0.000 0.208 19 Q C 1.245 177.253 176.000 0.014 0.000 0.981 19 Q CA 1.378 57.260 55.803 0.131 0.000 0.876 19 Q CB -0.706 28.089 28.738 0.095 0.000 0.921 19 Q HN 0.317 nan 8.270 nan 0.000 0.446 20 Q N -0.840 118.980 119.800 0.033 0.000 2.206 20 Q HA 0.282 4.636 4.340 0.022 0.000 0.265 20 Q C 0.813 176.815 176.000 0.003 0.000 0.866 20 Q CA -0.101 55.700 55.803 -0.003 0.000 1.073 20 Q CB 0.219 28.959 28.738 0.003 0.000 1.165 20 Q HN 0.362 nan 8.270 nan 0.000 0.465 21 I N -0.016 120.566 120.570 0.020 0.000 2.264 21 I HA -0.363 3.820 4.170 0.022 0.000 0.248 21 I C 1.298 177.419 176.117 0.006 0.000 1.111 21 I CA 1.613 62.944 61.300 0.051 0.000 1.382 21 I CB 0.455 38.545 38.000 0.150 0.000 1.060 21 I HN 0.378 nan 8.210 nan 0.000 0.418 22 E N 0.263 120.442 120.200 -0.035 0.000 2.072 22 E HA -0.276 4.088 4.350 0.022 0.000 0.190 22 E C 2.058 178.642 176.600 -0.027 0.000 0.982 22 E CA 1.048 57.425 56.400 -0.037 0.000 0.803 22 E CB -0.092 29.569 29.700 -0.064 0.000 0.755 22 E HN 0.227 nan 8.360 nan 0.000 0.453 23 K N 1.148 121.531 120.400 -0.028 0.000 2.148 23 K HA -0.092 4.241 4.320 0.022 0.000 0.204 23 K C 1.654 178.247 176.600 -0.012 0.000 1.050 23 K CA 1.040 57.315 56.287 -0.020 0.000 0.942 23 K CB 0.032 32.520 32.500 -0.021 0.000 0.724 23 K HN -0.009 nan 8.250 nan 0.000 0.446 24 N N 0.551 119.248 118.700 -0.005 0.000 2.084 24 N HA -0.166 4.588 4.740 0.022 0.000 0.190 24 N C 1.541 177.050 175.510 -0.002 0.000 1.030 24 N CA 1.199 54.249 53.050 0.001 0.000 0.849 24 N CB -0.408 38.086 38.487 0.012 0.000 1.012 24 N HN 0.155 nan 8.380 nan 0.000 0.423 25 L N 1.408 122.629 121.223 -0.003 0.000 2.027 25 L HA -0.098 4.255 4.340 0.022 0.000 0.206 25 L C 2.311 179.174 176.870 -0.013 0.000 1.074 25 L CA 1.710 56.545 54.840 -0.008 0.000 0.745 25 L CB -1.145 40.908 42.059 -0.008 0.000 0.898 25 L HN 0.246 nan 8.230 nan 0.000 0.433 26 S N -1.539 114.152 115.700 -0.014 0.000 2.382 26 S HA -0.181 4.303 4.470 0.022 0.000 0.228 26 S C 1.737 176.329 174.600 -0.014 0.000 1.027 26 S CA 1.154 59.344 58.200 -0.016 0.000 0.991 26 S CB -0.803 62.387 63.200 -0.017 0.000 0.823 26 S HN 0.505 nan 8.310 nan 0.000 0.469 27 D N 1.646 122.038 120.400 -0.012 0.000 2.144 27 D HA 0.053 4.707 4.640 0.022 0.000 0.200 27 D C 1.962 178.256 176.300 -0.010 0.000 0.978 27 D CA 0.742 54.736 54.000 -0.010 0.000 0.833 27 D CB -0.406 40.389 40.800 -0.008 0.000 0.961 27 D HN 0.347 nan 8.370 nan 0.000 0.470 28 L N 0.415 121.632 121.223 -0.010 0.000 2.046 28 L HA -0.121 4.232 4.340 0.022 0.000 0.208 28 L C 2.413 179.276 176.870 -0.013 0.000 1.077 28 L CA 0.706 55.540 54.840 -0.010 0.000 0.747 28 L CB -0.139 41.914 42.059 -0.009 0.000 0.896 28 L HN 0.021 nan 8.230 nan 0.000 0.432 29 I N -0.510 120.051 120.570 -0.016 0.000 2.315 29 I HA -0.281 3.902 4.170 0.022 0.000 0.248 29 I C 1.929 178.036 176.117 -0.017 0.000 1.117 29 I CA 0.982 62.271 61.300 -0.019 0.000 1.404 29 I CB -0.316 37.671 38.000 -0.023 0.000 1.071 29 I HN 0.254 nan 8.210 nan 0.000 0.419 30 D N 0.611 121.002 120.400 -0.015 0.000 2.144 30 D HA -0.156 4.497 4.640 0.022 0.000 0.200 30 D C 2.003 178.295 176.300 -0.012 0.000 0.978 30 D CA 1.054 55.046 54.000 -0.014 0.000 0.833 30 D CB -0.150 40.642 40.800 -0.013 0.000 0.961 30 D HN 0.180 nan 8.370 nan 0.000 0.470 31 L N -0.080 121.136 121.223 -0.011 0.000 2.109 31 L HA 0.015 4.368 4.340 0.022 0.000 0.207 31 L C 0.894 177.758 176.870 -0.010 0.000 1.086 31 L CA 1.138 55.972 54.840 -0.010 0.000 0.760 31 L CB 0.306 42.360 42.059 -0.009 0.000 0.910 31 L HN -0.128 nan 8.230 nan 0.000 0.437 32 V N 0.489 120.396 119.914 -0.012 0.000 2.384 32 V HA 0.336 4.469 4.120 0.022 0.000 0.257 32 V C -1.860 174.225 176.094 -0.015 0.000 0.969 32 V CA -1.107 61.185 62.300 -0.012 0.000 0.910 32 V CB 0.771 32.587 31.823 -0.011 0.000 1.150 32 V HN 0.121 nan 8.190 nan 0.000 0.481 33 P HA -0.114 nan 4.420 nan 0.000 0.220 33 P C 1.808 179.096 177.300 -0.021 0.000 1.148 33 P CA 1.799 64.888 63.100 -0.019 0.000 0.803 33 P CB 0.197 31.886 31.700 -0.018 0.000 0.782 34 S N -1.087 114.602 115.700 -0.018 0.000 2.474 34 S HA -0.075 4.408 4.470 0.022 0.000 0.235 34 S C 1.672 176.260 174.600 -0.020 0.000 0.997 34 S CA 0.842 59.031 58.200 -0.019 0.000 0.949 34 S CB -1.349 61.842 63.200 -0.015 0.000 0.766 34 S HN 0.133 nan 8.310 nan 0.000 0.517 35 L N 0.709 121.920 121.223 -0.020 0.000 2.591 35 L HA 0.122 4.476 4.340 0.022 0.000 0.228 35 L C 2.574 179.428 176.870 -0.028 0.000 1.133 35 L CA -0.004 54.823 54.840 -0.021 0.000 0.880 35 L CB -0.540 41.508 42.059 -0.017 0.000 1.033 35 L HN 0.552 nan 8.230 nan 0.000 0.450 36 C N 0.781 120.062 119.300 -0.031 0.000 2.376 36 C HA -0.278 4.195 4.460 0.022 0.000 0.275 36 C C 2.748 177.708 174.990 -0.050 0.000 1.200 36 C CA 2.128 61.123 59.018 -0.039 0.000 1.756 36 C CB -0.422 27.294 27.740 -0.040 0.000 2.050 36 C HN 0.698 nan 8.230 nan 0.000 0.460 37 E N -0.237 119.932 120.200 -0.052 0.000 2.077 37 E HA -0.229 4.135 4.350 0.022 0.000 0.193 37 E C 1.632 178.193 176.600 -0.064 0.000 0.989 37 E CA 1.850 58.211 56.400 -0.065 0.000 0.800 37 E CB -0.265 29.400 29.700 -0.059 0.000 0.746 37 E HN 0.662 nan 8.360 nan 0.000 0.452 38 D N 0.553 120.926 120.400 -0.045 0.000 2.144 38 D HA -0.128 4.525 4.640 0.022 0.000 0.200 38 D C 2.161 178.437 176.300 -0.041 0.000 0.978 38 D CA 0.772 54.750 54.000 -0.036 0.000 0.833 38 D CB -0.173 40.615 40.800 -0.021 0.000 0.961 38 D HN 0.291 nan 8.370 nan 0.000 0.470 39 L N 0.267 121.465 121.223 -0.041 0.000 2.093 39 L HA -0.080 4.274 4.340 0.022 0.000 0.208 39 L C 2.525 179.358 176.870 -0.060 0.000 1.085 39 L CA 0.555 55.371 54.840 -0.040 0.000 0.755 39 L CB -0.307 41.733 42.059 -0.032 0.000 0.904 39 L HN -0.000 nan 8.230 nan 0.000 0.435 40 L N -1.153 120.023 121.223 -0.079 0.000 2.141 40 L HA -0.158 4.196 4.340 0.022 0.000 0.209 40 L C 2.670 179.437 176.870 -0.172 0.000 1.094 40 L CA 0.829 55.603 54.840 -0.110 0.000 0.763 40 L CB -0.446 41.545 42.059 -0.114 0.000 0.908 40 L HN 0.191 nan 8.230 nan 0.000 0.437 41 S N -0.576 115.025 115.700 -0.165 0.000 2.368 41 S HA -0.117 4.367 4.470 0.022 0.000 0.224 41 S C 1.990 176.509 174.600 -0.135 0.000 1.029 41 S CA 1.648 59.723 58.200 -0.209 0.000 0.988 41 S CB 0.021 63.150 63.200 -0.119 0.000 0.838 41 S HN 0.405 nan 8.310 nan 0.000 0.462 42 S N 0.152 115.816 115.700 -0.061 0.000 2.511 42 S HA 0.230 4.714 4.470 0.022 0.000 0.214 42 S C 0.239 174.836 174.600 -0.004 0.000 0.997 42 S CA -0.168 58.027 58.200 -0.008 0.000 0.908 42 S CB 0.556 63.761 63.200 0.008 0.000 0.803 42 S HN 0.165 nan 8.310 nan 0.000 0.504 43 V N 4.042 123.941 119.914 -0.025 0.000 2.318 43 V HA 0.272 4.406 4.120 0.022 0.000 0.271 43 V C -0.423 175.668 176.094 -0.006 0.000 1.030 43 V CA -0.935 61.361 62.300 -0.008 0.000 0.844 43 V CB 0.795 32.611 31.823 -0.010 0.000 1.015 43 V HN 0.219 nan 8.190 nan 0.000 0.460 44 D N 3.991 124.403 120.400 0.020 0.000 2.399 44 D HA 0.301 4.954 4.640 0.022 0.000 0.241 44 D C 0.025 176.354 176.300 0.049 0.000 1.133 44 D CA 0.161 54.183 54.000 0.037 0.000 0.890 44 D CB 1.012 41.843 40.800 0.051 0.000 1.201 44 D HN 0.424 nan 8.370 nan 0.000 0.432 45 Q N 0.702 120.533 119.800 0.052 0.000 2.423 45 Q HA 0.399 4.752 4.340 0.022 0.000 0.278 45 Q C -2.482 173.563 176.000 0.075 0.000 1.097 45 Q CA -1.830 54.005 55.803 0.053 0.000 0.809 45 Q CB 1.745 30.491 28.738 0.013 0.000 1.391 45 Q HN 0.074 nan 8.270 nan 0.000 0.428 46 P HA 0.012 nan 4.420 nan 0.000 0.265 46 P C -0.468 176.843 177.300 0.019 0.000 1.187 46 P CA 0.297 63.434 63.100 0.060 0.000 0.766 46 P CB 0.376 32.022 31.700 -0.089 0.000 0.820 47 L N 3.226 124.475 121.223 0.043 0.000 2.380 47 L HA 0.231 4.584 4.340 0.022 0.000 0.273 47 L C 0.944 177.793 176.870 -0.034 0.000 1.138 47 L CA 0.023 54.873 54.840 0.016 0.000 0.832 47 L CB 0.124 42.216 42.059 0.055 0.000 1.124 47 L HN 0.289 nan 8.230 nan 0.000 0.454 48 K N 3.218 123.562 120.400 -0.092 0.000 2.166 48 K HA 0.664 4.998 4.320 0.022 0.000 0.245 48 K C -0.862 175.636 176.600 -0.170 0.000 0.967 48 K CA -0.556 55.650 56.287 -0.136 0.000 0.863 48 K CB 2.113 34.499 32.500 -0.189 0.000 1.107 48 K HN 0.380 nan 8.250 nan 0.000 0.436 49 I N 1.596 122.072 120.570 -0.157 0.000 2.412 49 I HA 0.496 4.680 4.170 0.022 0.000 0.296 49 I C -0.451 175.516 176.117 -0.250 0.000 0.987 49 I CA -0.587 60.611 61.300 -0.170 0.000 1.180 49 I CB 1.898 39.855 38.000 -0.073 0.000 1.340 49 I HN 0.640 nan 8.210 nan 0.000 0.455 50 A N 6.094 128.669 122.820 -0.409 0.000 2.479 50 A HA 0.793 5.126 4.320 0.022 0.000 0.296 50 A C -0.800 176.652 177.584 -0.221 0.000 1.121 50 A CA -0.817 50.975 52.037 -0.409 0.000 0.743 50 A CB 1.470 20.053 19.000 -0.694 0.000 1.323 50 A HN 0.702 nan 8.150 nan 0.000 0.415 51 R N 1.218 121.731 120.500 0.023 0.000 2.294 51 R HA 0.327 4.680 4.340 0.022 0.000 0.319 51 R C -1.322 175.211 176.300 0.388 0.000 0.984 51 R CA -0.686 55.529 56.100 0.191 0.000 0.861 51 R CB 1.325 31.690 30.300 0.109 0.000 1.104 51 R HN 0.697 nan 8.270 nan 0.000 0.451 52 D N 3.118 123.798 120.400 0.466 0.000 2.339 52 D HA 0.038 4.691 4.640 0.022 0.000 0.241 52 D C 0.425 176.835 176.300 0.183 0.000 1.183 52 D CA -0.157 54.041 54.000 0.330 0.000 0.859 52 D CB 1.013 41.988 40.800 0.293 0.000 1.067 52 D HN 0.256 nan 8.370 nan 0.000 0.484 53 K N 2.768 123.255 120.400 0.145 0.000 2.217 53 K HA -0.023 4.310 4.320 0.022 0.000 0.202 53 K C 1.871 178.511 176.600 0.066 0.000 1.051 53 K CA 0.461 56.804 56.287 0.094 0.000 0.952 53 K CB -0.232 32.318 32.500 0.084 0.000 0.736 53 K HN 0.314 nan 8.250 nan 0.000 0.453 54 V N 1.624 121.578 119.914 0.067 0.000 2.343 54 V HA -0.177 3.956 4.120 0.022 0.000 0.247 54 V C 2.321 178.435 176.094 0.033 0.000 1.051 54 V CA 1.988 64.317 62.300 0.048 0.000 1.036 54 V CB -0.651 31.201 31.823 0.049 0.000 0.654 54 V HN 0.209 nan 8.190 nan 0.000 0.451 55 V N -2.678 117.257 119.914 0.034 0.000 3.643 55 V HA 0.616 4.749 4.120 0.022 0.000 0.280 55 V C 1.463 177.531 176.094 -0.043 0.000 1.351 55 V CA 0.580 62.870 62.300 -0.016 0.000 1.073 55 V CB -0.264 31.530 31.823 -0.048 0.000 0.863 55 V HN 0.749 nan 8.190 nan 0.000 0.436 56 G N 0.924 109.724 108.800 -0.000 0.000 2.198 56 G HA2 -0.283 3.691 3.960 0.022 0.000 0.260 56 G HA3 -0.283 3.691 3.960 0.022 0.000 0.260 56 G C 0.007 174.887 174.900 -0.032 0.000 1.025 56 G CA 0.844 45.942 45.100 -0.004 0.000 0.769 56 G HN 0.678 nan 8.290 nan 0.000 0.507 57 K N 0.201 120.577 120.400 -0.039 0.000 2.324 57 K HA 0.420 4.753 4.320 0.022 0.000 0.253 57 K C -0.742 175.952 176.600 0.157 0.000 0.932 57 K CA -1.084 55.144 56.287 -0.098 0.000 0.799 57 K CB 1.349 33.526 32.500 -0.538 0.000 1.154 57 K HN 0.055 nan 8.250 nan 0.000 0.425 58 D N 1.869 122.378 120.400 0.182 0.000 2.372 58 D HA 0.130 4.783 4.640 0.022 0.000 0.243 58 D C -0.500 176.150 176.300 0.584 0.000 1.121 58 D CA 0.475 54.645 54.000 0.282 0.000 0.898 58 D CB 0.499 41.386 40.800 0.146 0.000 1.202 58 D HN 0.313 nan 8.370 nan 0.000 0.428 59 Y N -1.403 119.080 120.300 0.305 0.000 2.609 59 Y HA 0.627 5.190 4.550 0.022 0.000 0.342 59 Y C -1.413 174.575 175.900 0.146 0.000 1.058 59 Y CA -1.373 56.887 58.100 0.267 0.000 1.055 59 Y CB 0.711 39.287 38.460 0.193 0.000 1.292 59 Y HN 0.149 nan 8.280 nan 0.000 0.476 60 L N 3.036 124.385 121.223 0.210 0.000 2.322 60 L HA 0.579 4.932 4.340 0.022 0.000 0.279 60 L C -0.749 176.163 176.870 0.071 0.000 1.036 60 L CA -0.931 53.954 54.840 0.075 0.000 0.807 60 L CB 1.586 43.723 42.059 0.129 0.000 1.226 60 L HN 0.581 nan 8.230 nan 0.000 0.433 61 L N 3.007 124.137 121.223 -0.155 0.000 2.322 61 L HA 0.726 5.079 4.340 0.022 0.000 0.281 61 L C -0.268 176.523 176.870 -0.131 0.000 1.014 61 L CA -0.574 54.072 54.840 -0.325 0.000 0.815 61 L CB 1.581 43.100 42.059 -0.900 0.000 1.247 61 L HN 0.811 nan 8.230 nan 0.000 0.421 62 C N -0.849 118.465 119.300 0.023 0.000 3.293 62 C HA 0.343 4.816 4.460 0.022 0.000 0.362 62 C C 1.107 176.172 174.990 0.124 0.000 1.539 62 C CA -0.677 58.393 59.018 0.087 0.000 1.201 62 C CB 1.475 29.282 27.740 0.113 0.000 1.770 62 C HN 0.885 nan 8.230 nan 0.000 0.440 63 D N -0.885 119.486 120.400 -0.049 0.000 2.221 63 D HA -0.088 4.565 4.640 0.022 0.000 0.204 63 D C 1.306 177.452 176.300 -0.258 0.000 0.982 63 D CA 1.680 55.569 54.000 -0.186 0.000 0.857 63 D CB -0.210 40.384 40.800 -0.343 0.000 0.934 63 D HN 0.703 nan 8.370 nan 0.000 0.475 64 Y N -0.281 119.945 120.300 -0.125 0.000 2.571 64 Y HA -0.015 4.547 4.550 0.021 0.000 0.294 64 Y C 1.430 177.158 175.900 -0.287 0.000 1.141 64 Y CA 0.582 58.522 58.100 -0.266 0.000 1.308 64 Y CB 0.043 38.403 38.460 -0.167 0.000 1.002 64 Y HN 0.121 nan 8.280 nan 0.000 0.551 65 N N -0.058 118.541 118.700 -0.168 0.000 2.235 65 N HA 0.051 4.805 4.740 0.022 0.000 0.231 65 N C -0.160 175.317 175.510 -0.056 0.000 1.177 65 N CA -0.190 52.644 53.050 -0.360 0.000 0.874 65 N CB 0.081 37.861 38.487 -1.178 0.000 1.097 65 N HN 0.167 nan 8.380 nan 0.000 0.518 66 R N 0.456 120.912 120.500 -0.074 0.000 2.428 66 R HA 0.300 4.654 4.340 0.022 0.000 0.294 66 R C -1.497 174.710 176.300 -0.154 0.000 1.000 66 R CA -0.298 55.639 56.100 -0.271 0.000 0.960 66 R CB 0.797 30.874 30.300 -0.371 0.000 1.076 66 R HN -0.031 nan 8.270 nan 0.000 0.475 67 D N 2.337 122.608 120.400 -0.214 0.000 2.964 67 D HA 0.322 4.975 4.640 0.022 0.000 0.234 67 D C 0.430 176.518 176.300 -0.354 0.000 1.223 67 D CA 0.806 54.619 54.000 -0.312 0.000 0.889 67 D CB 1.834 42.358 40.800 -0.460 0.000 1.609 67 D HN 0.742 nan 8.370 nan 0.000 0.523 68 G N 4.232 112.871 108.800 -0.268 0.000 2.660 68 G HA2 -0.301 3.673 3.960 0.022 0.000 0.321 68 G HA3 -0.301 3.673 3.960 0.022 0.000 0.321 68 G C 0.328 175.089 174.900 -0.233 0.000 1.246 68 G CA 0.659 45.628 45.100 -0.218 0.000 1.000 68 G HN 0.618 nan 8.290 nan 0.000 0.550 69 D N 1.302 121.581 120.400 -0.202 0.000 2.559 69 D HA 0.445 5.098 4.640 0.022 0.000 0.234 69 D C 0.342 176.519 176.300 -0.205 0.000 1.226 69 D CA 0.457 54.344 54.000 -0.189 0.000 0.830 69 D CB 0.636 41.381 40.800 -0.091 0.000 1.028 69 D HN 0.245 nan 8.370 nan 0.000 0.492 70 S N -0.243 115.294 115.700 -0.272 0.000 2.648 70 S HA 0.599 5.083 4.470 0.022 0.000 0.305 70 S C -0.798 173.679 174.600 -0.205 0.000 1.094 70 S CA -0.533 57.605 58.200 -0.104 0.000 0.983 70 S CB 1.625 64.833 63.200 0.014 0.000 1.101 70 S HN 0.048 nan 8.310 nan 0.000 0.514 71 Y N 0.433 120.904 120.300 0.285 0.000 2.462 71 Y HA 0.522 5.085 4.550 0.022 0.000 0.346 71 Y C 0.250 176.203 175.900 0.088 0.000 0.976 71 Y CA -0.879 57.353 58.100 0.221 0.000 1.044 71 Y CB 1.381 39.942 38.460 0.168 0.000 1.230 71 Y HN 0.478 nan 8.280 nan 0.000 0.455 72 R N 1.435 121.832 120.500 -0.172 0.000 2.297 72 R HA 0.440 4.793 4.340 0.022 0.000 0.308 72 R C -0.262 175.859 176.300 -0.298 0.000 1.029 72 R CA -0.309 55.439 56.100 -0.586 0.000 0.929 72 R CB 1.037 30.747 30.300 -0.983 0.000 1.046 72 R HN 0.706 nan 8.270 nan 0.000 0.461 73 S N 4.365 119.760 115.700 -0.508 0.000 2.545 73 S HA 0.242 4.725 4.470 0.022 0.000 0.275 73 S C -1.563 172.800 174.600 -0.395 0.000 1.299 73 S CA -1.613 56.095 58.200 -0.821 0.000 1.048 73 S CB 1.173 63.849 63.200 -0.873 0.000 0.938 73 S HN 0.612 nan 8.310 nan 0.000 0.496 74 P HA 0.095 nan 4.420 nan 0.000 0.235 74 P C 0.505 177.517 177.300 -0.481 0.000 1.177 74 P CA 0.545 63.331 63.100 -0.523 0.000 0.785 74 P CB -0.024 31.105 31.700 -0.953 0.000 0.885 75 W N 1.381 122.618 121.300 -0.106 0.000 2.480 75 W HA -0.023 4.650 4.660 0.022 0.000 0.299 75 W C 2.639 179.112 176.519 -0.075 0.000 1.187 75 W CA 1.128 58.428 57.345 -0.074 0.000 1.347 75 W CB -1.206 28.220 29.460 -0.057 0.000 1.121 75 W HN -0.013 nan 8.180 nan 0.000 0.533 76 S N -0.292 115.452 115.700 0.073 0.000 2.503 76 S HA 0.055 4.538 4.470 0.022 0.000 0.215 76 S C 0.981 175.564 174.600 -0.029 0.000 1.003 76 S CA 0.543 58.757 58.200 0.023 0.000 0.910 76 S CB -0.448 62.755 63.200 0.005 0.000 0.790 76 S HN 0.320 nan 8.310 nan 0.000 0.514 77 N N 1.077 119.725 118.700 -0.088 0.000 2.741 77 N HA -0.156 4.598 4.740 0.022 0.000 0.250 77 N C -1.013 174.427 175.510 -0.117 0.000 1.115 77 N CA 0.973 53.961 53.050 -0.104 0.000 0.724 77 N CB -1.512 36.948 38.487 -0.046 0.000 1.090 77 N HN 0.709 nan 8.380 nan 0.000 0.558 78 K N -0.010 120.309 120.400 -0.135 0.000 2.259 78 K HA 0.315 4.648 4.320 0.022 0.000 0.249 78 K C -0.525 175.986 176.600 -0.149 0.000 0.942 78 K CA -0.701 55.538 56.287 -0.079 0.000 0.816 78 K CB 1.070 33.569 32.500 -0.001 0.000 1.155 78 K HN 0.027 nan 8.250 nan 0.000 0.428 79 Y N 0.854 121.157 120.300 0.006 0.000 2.346 79 Y HA 0.063 4.626 4.550 0.022 0.000 0.330 79 Y C 0.225 176.161 175.900 0.059 0.000 1.178 79 Y CA 0.349 58.464 58.100 0.026 0.000 1.331 79 Y CB 0.806 39.264 38.460 -0.003 0.000 1.253 79 Y HN 0.530 nan 8.280 nan 0.000 0.529 80 D N 4.228 124.798 120.400 0.284 0.000 2.696 80 D HA 0.365 5.018 4.640 0.022 0.000 0.251 80 D C -2.911 173.532 176.300 0.238 0.000 1.188 80 D CA -2.398 51.743 54.000 0.235 0.000 0.876 80 D CB 1.760 42.711 40.800 0.252 0.000 1.334 80 D HN 0.054 nan 8.370 nan 0.000 0.540 81 P HA 0.254 nan 4.420 nan 0.000 0.272 81 P C -2.567 174.798 177.300 0.107 0.000 1.230 81 P CA -1.152 62.014 63.100 0.110 0.000 0.788 81 P CB -0.180 31.560 31.700 0.067 0.000 0.949 82 P HA 0.063 nan 4.420 nan 0.000 0.265 82 P C -0.587 176.737 177.300 0.040 0.000 1.187 82 P CA 0.912 64.063 63.100 0.085 0.000 0.766 82 P CB 0.280 32.015 31.700 0.059 0.000 0.820 83 L N 2.434 123.675 121.223 0.030 0.000 2.388 83 L HA 0.331 4.684 4.340 0.022 0.000 0.264 83 L C 0.223 177.064 176.870 -0.047 0.000 0.998 83 L CA -1.011 53.786 54.840 -0.072 0.000 0.817 83 L CB 2.049 43.947 42.059 -0.268 0.000 1.338 83 L HN 0.201 nan 8.230 nan 0.000 0.414 84 E N 1.906 122.069 120.200 -0.062 0.000 2.180 84 E HA 0.076 4.440 4.350 0.022 0.000 0.283 84 E C -0.376 176.183 176.600 -0.069 0.000 1.061 84 E CA -0.026 56.347 56.400 -0.045 0.000 0.861 84 E CB 0.737 30.416 29.700 -0.036 0.000 1.056 84 E HN 0.506 nan 8.360 nan 0.000 0.407 85 D N 1.654 122.030 120.400 -0.040 0.000 2.746 85 D HA -0.133 4.520 4.640 0.022 0.000 0.236 85 D C 0.291 176.541 176.300 -0.084 0.000 1.129 85 D CA 1.105 55.083 54.000 -0.037 0.000 0.691 85 D CB -0.816 39.965 40.800 -0.032 0.000 1.077 85 D HN 0.618 nan 8.370 nan 0.000 0.432 86 G N -0.298 108.408 108.800 -0.156 0.000 2.594 86 G HA2 0.485 4.458 3.960 0.022 0.000 0.243 86 G HA3 0.485 4.458 3.960 0.022 0.000 0.243 86 G C 0.399 175.300 174.900 0.003 0.000 1.229 86 G CA -0.023 44.896 45.100 -0.302 0.000 0.843 86 G HN 0.732 nan 8.290 nan 0.000 0.578 87 A N 1.634 124.467 122.820 0.021 0.000 2.566 87 A HA 0.472 4.806 4.320 0.022 0.000 0.245 87 A C 0.422 178.133 177.584 0.213 0.000 1.056 87 A CA 0.536 52.636 52.037 0.105 0.000 0.757 87 A CB -0.080 18.959 19.000 0.065 0.000 0.979 87 A HN 0.518 nan 8.150 nan 0.000 0.508 88 M N 3.402 123.090 119.600 0.147 0.000 2.457 88 M HA 0.399 4.892 4.480 0.022 0.000 0.300 88 M C -2.543 173.821 176.300 0.107 0.000 1.141 88 M CA -2.118 53.259 55.300 0.127 0.000 0.901 88 M CB 1.539 34.203 32.600 0.107 0.000 1.687 88 M HN 0.477 nan 8.290 nan 0.000 0.449 89 P HA 0.169 nan 4.420 nan 0.000 0.272 89 P C -0.160 177.168 177.300 0.047 0.000 1.223 89 P CA -0.145 63.005 63.100 0.084 0.000 0.784 89 P CB 0.185 31.921 31.700 0.060 0.000 0.923 90 S N 0.843 116.563 115.700 0.034 0.000 2.572 90 S HA 0.150 4.634 4.470 0.022 0.000 0.267 90 S C 1.565 176.165 174.600 -0.001 0.000 1.361 90 S CA -0.001 58.208 58.200 0.015 0.000 1.009 90 S CB 0.041 63.245 63.200 0.006 0.000 0.888 90 S HN 0.591 nan 8.310 nan 0.000 0.553 91 A N 2.043 124.862 122.820 -0.000 0.000 1.892 91 A HA -0.163 4.170 4.320 0.022 0.000 0.218 91 A C 2.427 179.998 177.584 -0.021 0.000 1.188 91 A CA 1.764 53.798 52.037 -0.006 0.000 0.631 91 A CB -0.810 18.190 19.000 -0.001 0.000 0.822 91 A HN 0.911 nan 8.150 nan 0.000 0.447 92 R N -1.491 118.992 120.500 -0.028 0.000 2.092 92 R HA -0.028 4.325 4.340 0.022 0.000 0.231 92 R C 2.100 178.347 176.300 -0.089 0.000 1.119 92 R CA 1.227 57.300 56.100 -0.046 0.000 0.970 92 R CB -0.460 29.817 30.300 -0.038 0.000 0.864 92 R HN 0.470 nan 8.270 nan 0.000 0.440 93 L N 1.098 122.257 121.223 -0.106 0.000 2.083 93 L HA -0.139 4.215 4.340 0.022 0.000 0.209 93 L C 2.379 179.173 176.870 -0.127 0.000 1.083 93 L CA 1.615 56.347 54.840 -0.179 0.000 0.752 93 L CB -0.318 41.646 42.059 -0.157 0.000 0.899 93 L HN -0.063 nan 8.230 nan 0.000 0.433 94 R N -0.063 120.399 120.500 -0.063 0.000 2.081 94 R HA -0.145 4.209 4.340 0.022 0.000 0.235 94 R C 2.120 178.393 176.300 -0.044 0.000 1.131 94 R CA 1.511 57.587 56.100 -0.040 0.000 0.960 94 R CB -0.352 29.939 30.300 -0.015 0.000 0.856 94 R HN 0.211 nan 8.270 nan 0.000 0.436 95 K N 0.284 120.657 120.400 -0.044 0.000 2.063 95 K HA -0.164 4.169 4.320 0.022 0.000 0.208 95 K C 1.982 178.556 176.600 -0.044 0.000 1.048 95 K CA 1.339 57.606 56.287 -0.034 0.000 0.928 95 K CB -0.603 31.881 32.500 -0.027 0.000 0.713 95 K HN 0.207 nan 8.250 nan 0.000 0.442 96 L N 1.919 123.090 121.223 -0.087 0.000 2.046 96 L HA -0.158 4.196 4.340 0.022 0.000 0.208 96 L C 2.406 179.230 176.870 -0.076 0.000 1.077 96 L CA 1.750 56.527 54.840 -0.105 0.000 0.747 96 L CB -0.466 41.450 42.059 -0.238 0.000 0.896 96 L HN 0.252 nan 8.230 nan 0.000 0.432 97 E N -1.114 119.034 120.200 -0.087 0.000 2.077 97 E HA -0.199 4.164 4.350 0.022 0.000 0.193 97 E C 2.095 178.669 176.600 -0.044 0.000 0.989 97 E CA 1.637 57.999 56.400 -0.064 0.000 0.800 97 E CB -0.008 29.658 29.700 -0.057 0.000 0.746 97 E HN 0.373 nan 8.360 nan 0.000 0.452 98 V N 1.249 121.149 119.914 -0.023 0.000 2.295 98 V HA -0.264 3.869 4.120 0.022 0.000 0.246 98 V C 2.110 178.231 176.094 0.044 0.000 1.049 98 V CA 2.255 64.564 62.300 0.016 0.000 1.024 98 V CB -0.531 31.310 31.823 0.030 0.000 0.648 98 V HN 0.302 nan 8.190 nan 0.000 0.447 99 E N 0.164 120.381 120.200 0.028 0.000 2.077 99 E HA -0.191 4.173 4.350 0.022 0.000 0.193 99 E C 2.320 178.954 176.600 0.056 0.000 0.989 99 E CA 1.332 57.754 56.400 0.036 0.000 0.800 99 E CB -0.365 29.347 29.700 0.019 0.000 0.746 99 E HN 0.603 nan 8.360 nan 0.000 0.452 100 A N 1.594 124.455 122.820 0.068 0.000 1.902 100 A HA -0.204 4.130 4.320 0.022 0.000 0.217 100 A C 1.906 179.619 177.584 0.215 0.000 1.181 100 A CA 1.285 53.418 52.037 0.160 0.000 0.623 100 A CB -0.469 18.629 19.000 0.162 0.000 0.818 100 A HN 0.162 nan 8.150 nan 0.000 0.443 101 N N 0.316 119.078 118.700 0.103 0.000 2.104 101 N HA -0.188 4.565 4.740 0.022 0.000 0.190 101 N C 1.760 177.420 175.510 0.250 0.000 1.024 101 N CA 1.386 54.503 53.050 0.112 0.000 0.853 101 N CB -0.428 38.017 38.487 -0.071 0.000 1.008 101 N HN 0.649 nan 8.380 nan 0.000 0.424 102 N N 1.592 120.411 118.700 0.198 0.000 2.084 102 N HA -0.122 4.631 4.740 0.022 0.000 0.190 102 N C 1.642 177.216 175.510 0.107 0.000 1.030 102 N CA 1.507 54.653 53.050 0.160 0.000 0.849 102 N CB -0.092 38.455 38.487 0.100 0.000 1.012 102 N HN 0.138 nan 8.380 nan 0.000 0.423 103 A N 0.165 123.011 122.820 0.042 0.000 1.902 103 A HA -0.070 4.264 4.320 0.022 0.000 0.217 103 A C 2.018 179.515 177.584 -0.146 0.000 1.181 103 A CA 1.035 53.012 52.037 -0.101 0.000 0.623 103 A CB -0.973 17.887 19.000 -0.234 0.000 0.818 103 A HN 0.351 nan 8.150 nan 0.000 0.443 104 F N 0.144 120.151 119.950 0.095 0.000 2.407 104 F HA -0.053 4.486 4.527 0.020 0.000 0.299 104 F C 1.974 177.904 175.800 0.217 0.000 1.097 104 F CA 1.101 59.179 58.000 0.129 0.000 1.422 104 F CB -0.211 38.797 39.000 0.014 0.000 1.067 104 F HN 0.178 nan 8.300 nan 0.000 0.539 105 D N 0.012 120.602 120.400 0.316 0.000 2.117 105 D HA -0.161 4.492 4.640 0.022 0.000 0.197 105 D C 2.156 178.576 176.300 0.201 0.000 0.987 105 D CA 1.222 55.377 54.000 0.260 0.000 0.829 105 D CB -0.209 40.725 40.800 0.224 0.000 0.961 105 D HN 0.353 nan 8.370 nan 0.000 0.460 106 Q N -0.983 118.912 119.800 0.157 0.000 2.083 106 Q HA -0.157 4.197 4.340 0.022 0.000 0.198 106 Q C 2.049 178.147 176.000 0.164 0.000 0.969 106 Q CA 0.798 56.668 55.803 0.112 0.000 0.838 106 Q CB -0.217 28.555 28.738 0.058 0.000 0.900 106 Q HN 0.425 nan 8.270 nan 0.000 0.436 107 Y N 1.779 122.127 120.300 0.080 0.000 2.128 107 Y HA -0.287 4.274 4.550 0.018 0.000 0.284 107 Y C 2.494 178.595 175.900 0.335 0.000 1.154 107 Y CA 1.894 60.106 58.100 0.186 0.000 1.149 107 Y CB -0.062 38.485 38.460 0.145 0.000 0.976 107 Y HN -0.079 nan 8.280 nan 0.000 0.505 108 R N 0.206 120.975 120.500 0.447 0.000 2.073 108 R HA -0.202 4.152 4.340 0.022 0.000 0.234 108 R C 1.814 178.273 176.300 0.265 0.000 1.134 108 R CA 2.270 58.596 56.100 0.377 0.000 0.952 108 R CB -0.620 29.831 30.300 0.251 0.000 0.850 108 R HN 0.419 nan 8.270 nan 0.000 0.433 109 D N 0.053 120.551 120.400 0.163 0.000 2.149 109 D HA -0.136 4.517 4.640 0.022 0.000 0.198 109 D C 1.932 178.243 176.300 0.019 0.000 0.990 109 D CA 1.211 55.263 54.000 0.086 0.000 0.839 109 D CB 0.061 40.893 40.800 0.053 0.000 0.948 109 D HN 0.226 nan 8.370 nan 0.000 0.460 110 L N -1.014 120.190 121.223 -0.032 0.000 2.093 110 L HA -0.143 4.210 4.340 0.022 0.000 0.208 110 L C 1.713 178.386 176.870 -0.329 0.000 1.085 110 L CA 0.931 55.658 54.840 -0.188 0.000 0.755 110 L CB -0.265 41.652 42.059 -0.236 0.000 0.904 110 L HN 0.191 nan 8.230 nan 0.000 0.435 111 Y N -2.433 117.709 120.300 -0.263 0.000 2.436 111 Y HA 0.028 4.593 4.550 0.026 0.000 0.288 111 Y C 1.808 177.399 175.900 -0.515 0.000 1.112 111 Y CA 0.713 58.543 58.100 -0.449 0.000 1.220 111 Y CB 0.284 38.318 38.460 -0.710 0.000 1.073 111 Y HN -0.033 nan 8.280 nan 0.000 0.552 112 F N -0.564 119.337 119.950 -0.082 0.000 2.717 112 F HA 0.152 4.692 4.527 0.022 0.000 0.297 112 F C 0.535 176.288 175.800 -0.078 0.000 1.113 112 F CA -0.087 57.843 58.000 -0.117 0.000 1.319 112 F CB 0.081 39.013 39.000 -0.114 0.000 1.097 112 F HN -0.156 nan 8.300 nan 0.000 0.595 113 E N 0.753 121.010 120.200 0.096 0.000 2.360 113 E HA -0.132 4.231 4.350 0.022 0.000 0.238 113 E C 0.614 177.252 176.600 0.063 0.000 1.186 113 E CA 0.389 56.814 56.400 0.041 0.000 0.719 113 E CB -1.675 28.018 29.700 -0.012 0.000 1.236 113 E HN 0.629 nan 8.360 nan 0.000 0.386 114 G N -1.646 107.212 108.800 0.096 0.000 2.332 114 G HA2 0.456 4.430 3.960 0.022 0.000 0.265 114 G HA3 0.456 4.430 3.960 0.022 0.000 0.265 114 G C 0.256 175.206 174.900 0.083 0.000 1.329 114 G CA 0.039 45.185 45.100 0.078 0.000 0.949 114 G HN 1.039 nan 8.290 nan 0.000 0.476 115 G N -2.218 106.620 108.800 0.063 0.000 2.697 115 G HA2 0.284 4.257 3.960 0.022 0.000 0.240 115 G HA3 0.284 4.257 3.960 0.022 0.000 0.240 115 G C -0.235 174.686 174.900 0.035 0.000 1.346 115 G CA 0.644 45.764 45.100 0.034 0.000 0.887 115 G HN 1.914 nan 8.290 nan 0.000 0.569 116 V N 0.394 120.323 119.914 0.024 0.000 2.841 116 V HA 0.790 4.924 4.120 0.022 0.000 0.310 116 V C 0.372 176.511 176.094 0.074 0.000 1.090 116 V CA 0.152 62.503 62.300 0.085 0.000 0.930 116 V CB 1.917 33.804 31.823 0.107 0.000 1.014 116 V HN 1.792 nan 8.190 nan 0.000 0.425 117 S N 2.267 118.061 115.700 0.157 0.000 2.634 117 S HA 0.933 5.417 4.470 0.022 0.000 0.296 117 S C -0.722 173.948 174.600 0.117 0.000 1.104 117 S CA -0.751 57.522 58.200 0.123 0.000 0.920 117 S CB 2.174 65.473 63.200 0.164 0.000 1.111 117 S HN 0.672 nan 8.310 nan 0.000 0.493 118 S N 0.152 115.816 115.700 -0.060 0.000 2.533 118 S HA 0.635 5.118 4.470 0.022 0.000 0.271 118 S C -1.401 172.899 174.600 -0.499 0.000 1.143 118 S CA -0.722 57.258 58.200 -0.367 0.000 0.891 118 S CB 1.656 64.611 63.200 -0.408 0.000 1.105 118 S HN 0.762 nan 8.310 nan 0.000 0.468 119 V N 2.900 122.403 119.914 -0.684 0.000 2.540 119 V HA 0.568 4.702 4.120 0.022 0.000 0.302 119 V C -1.674 174.014 176.094 -0.677 0.000 1.035 119 V CA -0.602 61.383 62.300 -0.526 0.000 0.873 119 V CB 1.241 32.907 31.823 -0.262 0.000 0.992 119 V HN 0.920 nan 8.190 nan 0.000 0.428 120 Y N 4.550 124.855 120.300 0.009 0.000 2.361 120 Y HA 0.708 5.271 4.550 0.022 0.000 0.337 120 Y C -0.136 175.877 175.900 0.189 0.000 0.965 120 Y CA -0.792 57.362 58.100 0.090 0.000 1.091 120 Y CB 1.740 40.289 38.460 0.149 0.000 1.182 120 Y HN 0.395 nan 8.280 nan 0.000 0.450 121 L N 2.807 124.208 121.223 0.296 0.000 2.322 121 L HA 0.632 4.985 4.340 0.022 0.000 0.269 121 L C -1.094 176.027 176.870 0.418 0.000 1.012 121 L CA -0.991 53.976 54.840 0.212 0.000 0.815 121 L CB 1.901 43.969 42.059 0.016 0.000 1.295 121 L HN 0.798 nan 8.230 nan 0.000 0.438 122 W N -0.252 121.105 121.300 0.095 0.000 3.127 122 W HA 0.547 5.219 4.660 0.020 0.000 0.330 122 W C -1.462 175.120 176.519 0.104 0.000 1.187 122 W CA -0.851 56.544 57.345 0.085 0.000 1.198 122 W CB 0.512 30.023 29.460 0.086 0.000 1.408 122 W HN 0.315 nan 8.180 nan 0.000 0.529 123 D N 2.521 123.059 120.400 0.230 0.000 2.382 123 D HA 0.392 5.046 4.640 0.022 0.000 0.245 123 D C 0.034 176.411 176.300 0.129 0.000 1.120 123 D CA 0.291 54.368 54.000 0.129 0.000 0.890 123 D CB 1.040 41.897 40.800 0.095 0.000 1.201 123 D HN 0.295 nan 8.370 nan 0.000 0.433 124 L N 1.415 122.669 121.223 0.051 0.000 2.271 124 L HA 0.308 4.661 4.340 0.022 0.000 0.265 124 L C 1.037 177.881 176.870 -0.043 0.000 1.013 124 L CA -0.946 53.909 54.840 0.025 0.000 0.820 124 L CB 1.309 43.352 42.059 -0.027 0.000 1.352 124 L HN 0.351 nan 8.230 nan 0.000 0.443 125 D N -0.746 119.593 120.400 -0.102 0.000 2.144 125 D HA -0.129 4.525 4.640 0.022 0.000 0.199 125 D C 0.691 176.597 176.300 -0.657 0.000 0.984 125 D CA 1.673 55.464 54.000 -0.348 0.000 0.834 125 D CB 0.211 40.799 40.800 -0.353 0.000 0.955 125 D HN 0.411 nan 8.370 nan 0.000 0.465 126 H N -1.270 117.801 119.070 0.003 0.000 2.676 126 H HA 0.508 5.077 4.556 0.022 0.000 0.238 126 H C 0.874 176.183 175.328 -0.030 0.000 1.276 126 H CA 0.023 56.067 56.048 -0.006 0.000 0.983 126 H CB 1.039 30.792 29.762 -0.014 0.000 2.000 126 H HN 0.103 nan 8.280 nan 0.000 0.584 127 G N 0.710 109.520 108.800 0.017 0.000 2.512 127 G HA2 0.250 4.223 3.960 0.022 0.000 0.181 127 G HA3 0.250 4.223 3.960 0.022 0.000 0.181 127 G C -1.723 173.206 174.900 0.047 0.000 1.173 127 G CA -0.320 44.769 45.100 -0.018 0.000 0.988 127 G HN 0.187 nan 8.290 nan 0.000 0.485 128 F N -1.576 118.233 119.950 -0.235 0.000 2.779 128 F HA 0.949 5.490 4.527 0.023 0.000 0.316 128 F C -0.307 175.212 175.800 -0.467 0.000 1.164 128 F CA -0.865 56.947 58.000 -0.314 0.000 0.924 128 F CB 1.213 40.047 39.000 -0.277 0.000 1.348 128 F HN 1.453 nan 8.300 nan 0.000 0.467 129 A N 0.020 122.473 122.820 -0.610 0.000 2.532 129 A HA 1.014 5.348 4.320 0.022 0.000 0.290 129 A C -0.755 176.176 177.584 -1.089 0.000 1.143 129 A CA -0.559 50.873 52.037 -1.008 0.000 0.728 129 A CB 1.418 19.621 19.000 -1.328 0.000 1.317 129 A HN 2.002 nan 8.150 nan 0.000 0.414 130 G N -1.430 106.825 108.800 -0.908 0.000 2.698 130 G HA2 0.629 4.603 3.960 0.022 0.000 0.293 130 G HA3 0.629 4.603 3.960 0.022 0.000 0.293 130 G C -1.944 172.818 174.900 -0.231 0.000 1.437 130 G CA -0.105 44.728 45.100 -0.446 0.000 0.852 130 G HN 1.649 nan 8.290 nan 0.000 0.499 131 V N 0.790 120.727 119.914 0.038 0.000 2.604 131 V HA 0.766 4.899 4.120 0.022 0.000 0.305 131 V C -1.100 174.964 176.094 -0.050 0.000 1.043 131 V CA -0.871 61.443 62.300 0.022 0.000 0.888 131 V CB 1.475 33.353 31.823 0.093 0.000 0.995 131 V HN 0.584 nan 8.190 nan 0.000 0.429 132 I N 7.311 127.808 120.570 -0.121 0.000 2.362 132 I HA 0.502 4.685 4.170 0.022 0.000 0.289 132 I C -0.420 175.659 176.117 -0.063 0.000 0.994 132 I CA 0.029 61.162 61.300 -0.277 0.000 1.158 132 I CB 1.607 39.200 38.000 -0.678 0.000 1.315 132 I HN 0.412 nan 8.210 nan 0.000 0.451 133 L N 7.238 128.430 121.223 -0.051 0.000 2.346 133 L HA 0.678 5.031 4.340 0.022 0.000 0.276 133 L C -0.698 176.190 176.870 0.030 0.000 1.006 133 L CA -0.578 54.285 54.840 0.038 0.000 0.817 133 L CB 1.726 43.839 42.059 0.089 0.000 1.272 133 L HN 0.435 nan 8.230 nan 0.000 0.421 134 I N 2.767 123.368 120.570 0.052 0.000 2.533 134 I HA 0.412 4.595 4.170 0.022 0.000 0.290 134 I C -0.725 175.401 176.117 0.015 0.000 1.056 134 I CA -0.686 60.582 61.300 -0.054 0.000 1.057 134 I CB 2.422 40.265 38.000 -0.262 0.000 1.240 134 I HN 0.402 nan 8.210 nan 0.000 0.423 135 K N 5.247 125.638 120.400 -0.016 0.000 2.426 135 K HA 0.602 4.935 4.320 0.022 0.000 0.254 135 K C -1.300 175.328 176.600 0.047 0.000 0.936 135 K CA -0.677 55.658 56.287 0.081 0.000 0.801 135 K CB 1.540 34.087 32.500 0.079 0.000 1.139 135 K HN 0.434 nan 8.250 nan 0.000 0.424 136 K N 2.455 122.949 120.400 0.156 0.000 2.541 136 K HA 0.770 5.104 4.320 0.022 0.000 0.250 136 K C -1.861 174.870 176.600 0.218 0.000 0.950 136 K CA -0.470 55.910 56.287 0.156 0.000 0.805 136 K CB 1.827 34.442 32.500 0.192 0.000 1.166 136 K HN 0.594 nan 8.250 nan 0.000 0.430 137 A N 2.780 125.693 122.820 0.155 0.000 2.350 137 A HA 0.779 5.112 4.320 0.022 0.000 0.324 137 A C 0.068 177.728 177.584 0.126 0.000 1.118 137 A CA -0.417 51.711 52.037 0.152 0.000 0.783 137 A CB 1.270 20.335 19.000 0.110 0.000 1.236 137 A HN 0.811 nan 8.150 nan 0.000 0.457 138 G N 0.205 109.083 108.800 0.131 0.000 2.634 138 G HA2 0.408 4.381 3.960 0.022 0.000 0.255 138 G HA3 0.408 4.381 3.960 0.022 0.000 0.255 138 G C -0.270 174.677 174.900 0.078 0.000 1.205 138 G CA -0.184 44.977 45.100 0.101 0.000 0.884 138 G HN 0.774 nan 8.290 nan 0.000 0.549 139 D N -0.761 119.676 120.400 0.061 0.000 2.487 139 D HA 0.202 4.855 4.640 0.022 0.000 0.243 139 D C 1.532 177.861 176.300 0.049 0.000 1.154 139 D CA 0.618 54.647 54.000 0.048 0.000 0.876 139 D CB 0.970 41.793 40.800 0.038 0.000 1.161 139 D HN 0.301 nan 8.370 nan 0.000 0.478 140 G N 2.125 110.950 108.800 0.042 0.000 2.848 140 G HA2 -0.125 3.849 3.960 0.022 0.000 0.208 140 G HA3 -0.125 3.849 3.960 0.022 0.000 0.208 140 G C 1.114 176.032 174.900 0.031 0.000 1.152 140 G CA 0.334 45.456 45.100 0.037 0.000 0.789 140 G HN 0.474 nan 8.290 nan 0.000 0.531 141 S N -0.606 115.112 115.700 0.029 0.000 2.605 141 S HA 0.162 4.645 4.470 0.022 0.000 0.217 141 S C 1.776 176.393 174.600 0.027 0.000 0.958 141 S CA -0.038 58.177 58.200 0.024 0.000 0.919 141 S CB -0.127 63.085 63.200 0.020 0.000 0.780 141 S HN 0.365 nan 8.310 nan 0.000 0.507 142 K N 0.716 121.136 120.400 0.034 0.000 2.404 142 K HA 0.212 4.545 4.320 0.022 0.000 0.194 142 K C 0.562 177.185 176.600 0.037 0.000 1.023 142 K CA -0.145 56.163 56.287 0.036 0.000 1.094 142 K CB 0.208 32.732 32.500 0.041 0.000 0.841 142 K HN -0.043 nan 8.250 nan 0.000 0.523 143 K N 0.244 120.666 120.400 0.037 0.000 2.963 143 K HA -0.216 4.118 4.320 0.022 0.000 0.279 143 K C -0.393 176.236 176.600 0.048 0.000 1.064 143 K CA 1.208 57.518 56.287 0.038 0.000 0.830 143 K CB -1.568 30.950 32.500 0.031 0.000 1.217 143 K HN 0.309 nan 8.250 nan 0.000 0.447 144 I N 1.214 121.817 120.570 0.055 0.000 2.389 144 I HA 0.183 4.366 4.170 0.022 0.000 0.288 144 I C 0.114 176.278 176.117 0.078 0.000 0.999 144 I CA -0.589 60.753 61.300 0.069 0.000 1.129 144 I CB 1.494 39.532 38.000 0.063 0.000 1.288 144 I HN -0.143 nan 8.210 nan 0.000 0.444 145 K N 4.622 125.080 120.400 0.096 0.000 2.259 145 K HA 0.839 5.172 4.320 0.022 0.000 0.252 145 K C -0.344 176.346 176.600 0.150 0.000 0.936 145 K CA -0.852 55.499 56.287 0.106 0.000 0.810 145 K CB 2.611 35.166 32.500 0.092 0.000 1.143 145 K HN 0.741 nan 8.250 nan 0.000 0.427 146 G N 0.469 109.367 108.800 0.164 0.000 2.731 146 G HA2 0.538 4.511 3.960 0.022 0.000 0.298 146 G HA3 0.538 4.511 3.960 0.022 0.000 0.298 146 G C -1.661 173.387 174.900 0.247 0.000 1.424 146 G CA -0.503 44.728 45.100 0.219 0.000 1.029 146 G HN 0.683 nan 8.290 nan 0.000 0.518 147 C N 3.447 122.949 119.300 0.337 0.000 2.783 147 C HA 0.897 5.370 4.460 0.022 0.000 0.312 147 C C -1.750 173.526 174.990 0.476 0.000 1.182 147 C CA -0.832 58.414 59.018 0.381 0.000 1.432 147 C CB 1.262 29.214 27.740 0.354 0.000 1.933 147 C HN 0.856 nan 8.230 nan 0.000 0.473 148 W N 5.129 126.572 121.300 0.238 0.000 2.600 148 W HA 0.567 5.237 4.660 0.017 0.000 0.325 148 W C -1.736 174.891 176.519 0.180 0.000 1.034 148 W CA -0.302 57.161 57.345 0.198 0.000 1.226 148 W CB 1.683 31.287 29.460 0.240 0.000 1.379 148 W HN 0.840 nan 8.180 nan 0.000 0.466 149 D N 3.277 123.746 120.400 0.115 0.000 2.391 149 D HA 0.325 4.978 4.640 0.022 0.000 0.245 149 D C -0.718 175.580 176.300 -0.003 0.000 1.069 149 D CA -0.225 53.871 54.000 0.160 0.000 0.831 149 D CB 2.084 42.976 40.800 0.153 0.000 1.204 149 D HN -0.036 nan 8.370 nan 0.000 0.503 150 S N 1.559 117.372 115.700 0.188 0.000 2.451 150 S HA 0.565 5.048 4.470 0.022 0.000 0.301 150 S C -0.310 174.250 174.600 -0.068 0.000 1.116 150 S CA -0.629 57.609 58.200 0.064 0.000 1.093 150 S CB 0.546 63.962 63.200 0.360 0.000 1.017 150 S HN 0.342 nan 8.310 nan 0.000 0.482 151 I N 4.494 124.921 120.570 -0.238 0.000 2.495 151 I HA 0.271 4.455 4.170 0.022 0.000 0.277 151 I C -0.766 175.213 176.117 -0.229 0.000 1.045 151 I CA -0.433 60.795 61.300 -0.120 0.000 1.135 151 I CB 0.825 38.829 38.000 0.007 0.000 1.241 151 I HN 0.522 nan 8.210 nan 0.000 0.469 152 H N 5.702 124.775 119.070 0.004 0.000 2.551 152 H HA 0.434 5.000 4.556 0.017 0.000 0.321 152 H C -0.686 174.605 175.328 -0.063 0.000 1.028 152 H CA -0.570 55.456 56.048 -0.036 0.000 1.215 152 H CB 2.384 32.084 29.762 -0.102 0.000 1.414 152 H HN 0.169 nan 8.280 nan 0.000 0.480 153 V N 4.738 124.688 119.914 0.061 0.000 2.370 153 V HA 0.155 4.289 4.120 0.022 0.000 0.283 153 V C 0.118 176.188 176.094 -0.041 0.000 1.023 153 V CA -0.677 61.615 62.300 -0.014 0.000 0.857 153 V CB 2.009 33.848 31.823 0.028 0.000 0.985 153 V HN 0.429 nan 8.190 nan 0.000 0.443 154 V N 5.201 125.038 119.914 -0.128 0.000 2.555 154 V HA 0.603 4.737 4.120 0.022 0.000 0.302 154 V C -0.339 175.599 176.094 -0.259 0.000 1.038 154 V CA -0.290 61.929 62.300 -0.135 0.000 0.887 154 V CB 1.882 33.649 31.823 -0.093 0.000 0.991 154 V HN 1.024 nan 8.190 nan 0.000 0.434 155 E N 4.569 124.634 120.200 -0.225 0.000 2.171 155 E HA 0.653 5.016 4.350 0.022 0.000 0.271 155 E C -1.830 174.524 176.600 -0.410 0.000 0.916 155 E CA -0.632 55.576 56.400 -0.321 0.000 0.774 155 E CB 2.129 31.726 29.700 -0.172 0.000 1.128 155 E HN 0.542 nan 8.360 nan 0.000 0.403 156 V N 4.959 124.469 119.914 -0.673 0.000 2.376 156 V HA 0.221 4.355 4.120 0.022 0.000 0.287 156 V C -0.588 175.138 176.094 -0.613 0.000 1.015 156 V CA -0.896 60.882 62.300 -0.871 0.000 0.834 156 V CB 1.424 32.324 31.823 -1.538 0.000 1.001 156 V HN 0.679 nan 8.190 nan 0.000 0.428 157 Q N 3.669 123.240 119.800 -0.382 0.000 2.360 157 Q HA 0.410 4.764 4.340 0.022 0.000 0.254 157 Q C -0.144 175.761 176.000 -0.158 0.000 0.975 157 Q CA -0.149 55.541 55.803 -0.188 0.000 0.912 157 Q CB 1.998 30.692 28.738 -0.073 0.000 1.212 157 Q HN 0.723 nan 8.270 nan 0.000 0.452 158 E N 1.970 122.114 120.200 -0.094 0.000 2.343 158 E HA 0.221 4.585 4.350 0.022 0.000 0.269 158 E C -0.278 176.331 176.600 0.015 0.000 1.047 158 E CA -0.462 55.933 56.400 -0.010 0.000 0.874 158 E CB 0.950 30.693 29.700 0.071 0.000 1.033 158 E HN 0.092 nan 8.360 nan 0.000 0.409 159 K N 0.906 121.320 120.400 0.023 0.000 2.156 159 K HA 0.170 4.503 4.320 0.022 0.000 0.250 159 K C 0.993 177.610 176.600 0.029 0.000 0.955 159 K CA -0.378 55.918 56.287 0.015 0.000 0.855 159 K CB 1.636 34.141 32.500 0.007 0.000 1.101 159 K HN 0.597 nan 8.250 nan 0.000 0.434 160 S N 0.415 116.127 115.700 0.020 0.000 2.389 160 S HA -0.281 4.203 4.470 0.022 0.000 0.231 160 S C 2.000 176.617 174.600 0.029 0.000 1.052 160 S CA 2.205 60.421 58.200 0.026 0.000 1.053 160 S CB -0.386 62.822 63.200 0.014 0.000 0.886 160 S HN 0.674 nan 8.310 nan 0.000 0.456 161 S N 1.330 117.044 115.700 0.023 0.000 2.368 161 S HA 0.137 4.620 4.470 0.022 0.000 0.225 161 S C 1.744 176.360 174.600 0.028 0.000 1.030 161 S CA 1.800 60.013 58.200 0.021 0.000 0.999 161 S CB -1.245 61.964 63.200 0.016 0.000 0.844 161 S HN 1.769 nan 8.310 nan 0.000 0.459 162 G N 0.535 109.357 108.800 0.036 0.000 2.136 162 G HA2 -0.195 3.779 3.960 0.022 0.000 0.242 162 G HA3 -0.195 3.779 3.960 0.022 0.000 0.242 162 G C 0.743 175.653 174.900 0.017 0.000 0.989 162 G CA 0.473 45.599 45.100 0.042 0.000 0.682 162 G HN 0.456 nan 8.290 nan 0.000 0.522 163 R N -0.395 120.116 120.500 0.017 0.000 2.334 163 R HA 0.280 4.633 4.340 0.022 0.000 0.212 163 R C 0.859 177.173 176.300 0.023 0.000 0.897 163 R CA 0.979 57.085 56.100 0.011 0.000 1.056 163 R CB 0.340 30.647 30.300 0.011 0.000 1.046 163 R HN 0.481 nan 8.270 nan 0.000 0.513 164 T N -0.501 114.074 114.554 0.035 0.000 2.916 164 T HA 0.759 5.122 4.350 0.022 0.000 0.305 164 T C -1.764 172.969 174.700 0.055 0.000 1.119 164 T CA -0.474 61.660 62.100 0.057 0.000 1.008 164 T CB 1.736 70.635 68.868 0.052 0.000 1.129 164 T HN 0.135 nan 8.240 nan 0.000 0.480 165 A N 2.552 125.412 122.820 0.066 0.000 2.515 165 A HA 0.735 5.069 4.320 0.022 0.000 0.296 165 A C -1.542 175.968 177.584 -0.124 0.000 1.094 165 A CA -0.648 51.337 52.037 -0.088 0.000 0.718 165 A CB 1.344 20.200 19.000 -0.239 0.000 1.307 165 A HN 0.991 nan 8.150 nan 0.000 0.408 166 H N 0.000 118.892 119.070 -0.297 0.000 2.488 166 H HA 0.644 5.214 4.556 0.023 0.000 0.322 166 H C -1.832 173.283 175.328 -0.355 0.000 1.078 166 H CA -0.038 55.898 56.048 -0.186 0.000 1.260 166 H CB 0.474 30.169 29.762 -0.112 0.000 1.425 166 H HN 0.501 nan 8.280 nan 0.000 0.471 167 Y N 3.702 123.711 120.300 -0.485 0.000 2.352 167 Y HA 0.381 4.944 4.550 0.022 0.000 0.339 167 Y C 0.012 175.670 175.900 -0.402 0.000 0.992 167 Y CA -0.877 57.014 58.100 -0.348 0.000 1.100 167 Y CB 1.519 39.845 38.460 -0.223 0.000 1.192 167 Y HN 0.378 nan 8.280 nan 0.000 0.458 168 K N 3.619 123.955 120.400 -0.106 0.000 2.413 168 K HA 0.457 4.790 4.320 0.022 0.000 0.257 168 K C -1.869 174.715 176.600 -0.027 0.000 0.946 168 K CA -0.840 55.409 56.287 -0.063 0.000 0.823 168 K CB 2.128 34.617 32.500 -0.017 0.000 1.109 168 K HN 0.608 nan 8.250 nan 0.000 0.427 169 L N 2.282 123.501 121.223 -0.006 0.000 2.341 169 L HA 0.516 4.869 4.340 0.022 0.000 0.278 169 L C -0.957 175.933 176.870 0.035 0.000 1.005 169 L CA 0.065 54.911 54.840 0.011 0.000 0.818 169 L CB 2.069 44.133 42.059 0.008 0.000 1.259 169 L HN 0.461 nan 8.230 nan 0.000 0.418 170 T N 3.215 117.799 114.554 0.049 0.000 2.847 170 T HA 0.588 4.952 4.350 0.022 0.000 0.291 170 T C -0.721 174.019 174.700 0.067 0.000 0.998 170 T CA -0.463 61.671 62.100 0.058 0.000 0.967 170 T CB 1.081 69.987 68.868 0.063 0.000 0.954 170 T HN 0.590 nan 8.240 nan 0.000 0.441 171 S N 2.245 117.981 115.700 0.060 0.000 2.502 171 S HA 0.721 5.205 4.470 0.022 0.000 0.304 171 S C -0.254 174.317 174.600 -0.048 0.000 1.097 171 S CA -0.727 57.489 58.200 0.026 0.000 1.045 171 S CB 1.692 64.994 63.200 0.170 0.000 1.019 171 S HN 0.643 nan 8.310 nan 0.000 0.481 172 T N 2.366 116.842 114.554 -0.130 0.000 2.841 172 T HA 0.588 4.951 4.350 0.022 0.000 0.283 172 T C -0.741 173.832 174.700 -0.213 0.000 1.000 172 T CA -0.479 61.546 62.100 -0.125 0.000 0.977 172 T CB 1.331 70.157 68.868 -0.071 0.000 0.979 172 T HN 0.337 nan 8.240 nan 0.000 0.446 173 V N 4.388 124.154 119.914 -0.247 0.000 2.495 173 V HA 0.517 4.651 4.120 0.022 0.000 0.298 173 V C -0.298 175.524 176.094 -0.452 0.000 1.031 173 V CA -0.822 61.230 62.300 -0.413 0.000 0.871 173 V CB 1.724 33.199 31.823 -0.581 0.000 0.988 173 V HN 0.850 nan 8.190 nan 0.000 0.432 174 M N 5.585 124.904 119.600 -0.469 0.000 2.336 174 M HA 0.619 5.113 4.480 0.022 0.000 0.342 174 M C -1.214 174.638 176.300 -0.746 0.000 1.128 174 M CA -0.649 54.338 55.300 -0.521 0.000 1.016 174 M CB 1.851 34.365 32.600 -0.143 0.000 1.665 174 M HN 0.464 nan 8.290 nan 0.000 0.445 175 L N 3.741 124.392 121.223 -0.954 0.000 2.409 175 L HA 0.660 5.013 4.340 0.022 0.000 0.272 175 L C -2.372 174.108 176.870 -0.650 0.000 0.980 175 L CA -0.052 54.370 54.840 -0.697 0.000 0.826 175 L CB 1.544 43.114 42.059 -0.815 0.000 1.268 175 L HN 0.701 nan 8.230 nan 0.000 0.407 176 W N 6.343 127.686 121.300 0.071 0.000 2.781 176 W HA 0.748 5.429 4.660 0.035 0.000 0.333 176 W C -1.304 175.299 176.519 0.139 0.000 1.047 176 W CA -0.465 56.949 57.345 0.114 0.000 1.236 176 W CB 1.698 31.204 29.460 0.077 0.000 1.394 176 W HN 0.280 nan 8.180 nan 0.000 0.466 177 L N 3.461 124.900 121.223 0.360 0.000 2.408 177 L HA 0.563 4.917 4.340 0.022 0.000 0.268 177 L C -0.387 176.621 176.870 0.230 0.000 0.986 177 L CA -0.989 54.020 54.840 0.281 0.000 0.820 177 L CB 2.195 44.430 42.059 0.293 0.000 1.303 177 L HN 0.372 nan 8.230 nan 0.000 0.411 178 Q N 2.353 122.262 119.800 0.182 0.000 2.315 178 Q HA 0.655 5.009 4.340 0.022 0.000 0.273 178 Q C -1.704 174.361 176.000 0.108 0.000 1.053 178 Q CA -0.458 55.426 55.803 0.135 0.000 0.817 178 Q CB 3.027 31.833 28.738 0.113 0.000 1.326 178 Q HN 0.759 nan 8.270 nan 0.000 0.423 179 T N 0.520 115.128 114.554 0.091 0.000 2.916 179 T HA 0.545 4.908 4.350 0.022 0.000 0.305 179 T C -0.921 173.813 174.700 0.057 0.000 1.119 179 T CA -0.845 61.298 62.100 0.073 0.000 1.008 179 T CB 1.606 70.520 68.868 0.077 0.000 1.129 179 T HN 0.466 nan 8.240 nan 0.000 0.480 180 N N 1.205 119.933 118.700 0.046 0.000 2.576 180 N HA 0.427 5.181 4.740 0.022 0.000 0.269 180 N C -1.318 174.212 175.510 0.033 0.000 1.058 180 N CA -0.506 52.566 53.050 0.036 0.000 0.860 180 N CB 1.080 39.585 38.487 0.031 0.000 1.249 180 N HN 0.668 nan 8.380 nan 0.000 0.525 181 K N 0.899 121.318 120.400 0.032 0.000 2.400 181 K HA 0.436 4.770 4.320 0.022 0.000 0.246 181 K C 0.663 177.277 176.600 0.024 0.000 0.995 181 K CA -0.802 55.502 56.287 0.028 0.000 0.840 181 K CB 1.438 33.956 32.500 0.031 0.000 1.293 181 K HN 0.222 nan 8.250 nan 0.000 0.445 182 T N 0.014 114.580 114.554 0.020 0.000 2.708 182 T HA -0.134 4.229 4.350 0.022 0.000 0.266 182 T C 1.698 176.408 174.700 0.018 0.000 1.037 182 T CA 1.818 63.928 62.100 0.017 0.000 1.146 182 T CB -0.244 68.633 68.868 0.015 0.000 0.865 182 T HN 0.847 nan 8.240 nan 0.000 0.435 183 G N 1.243 110.055 108.800 0.019 0.000 2.395 183 G HA2 -0.108 3.865 3.960 0.022 0.000 0.214 183 G HA3 -0.108 3.865 3.960 0.022 0.000 0.214 183 G C 1.705 176.617 174.900 0.021 0.000 1.177 183 G CA 0.944 46.055 45.100 0.019 0.000 0.794 183 G HN 0.615 nan 8.290 nan 0.000 0.532 184 S N -0.126 115.589 115.700 0.025 0.000 2.556 184 S HA 0.456 4.939 4.470 0.022 0.000 0.216 184 S C 1.470 176.087 174.600 0.027 0.000 0.970 184 S CA 0.764 58.981 58.200 0.028 0.000 0.912 184 S CB 0.076 63.297 63.200 0.035 0.000 0.790 184 S HN 1.400 nan 8.310 nan 0.000 0.504 185 G N 1.514 110.329 108.800 0.025 0.000 2.564 185 G HA2 -0.253 3.720 3.960 0.022 0.000 0.273 185 G HA3 -0.253 3.720 3.960 0.022 0.000 0.273 185 G C -0.245 174.672 174.900 0.028 0.000 1.242 185 G CA 0.030 45.144 45.100 0.023 0.000 0.951 185 G HN 0.636 nan 8.290 nan 0.000 0.564 186 T N 1.566 116.136 114.554 0.027 0.000 2.771 186 T HA 0.604 4.967 4.350 0.022 0.000 0.291 186 T C 0.374 175.096 174.700 0.037 0.000 0.954 186 T CA 0.350 62.470 62.100 0.033 0.000 1.045 186 T CB 0.813 69.698 68.868 0.028 0.000 0.917 186 T HN 0.494 nan 8.240 nan 0.000 0.484 187 M N 3.968 123.597 119.600 0.048 0.000 2.259 187 M HA 0.379 4.873 4.480 0.022 0.000 0.304 187 M C -0.522 175.819 176.300 0.070 0.000 1.019 187 M CA -0.737 54.595 55.300 0.054 0.000 0.922 187 M CB 1.635 34.272 32.600 0.062 0.000 1.600 187 M HN 0.404 nan 8.290 nan 0.000 0.433 188 N N 4.232 122.971 118.700 0.065 0.000 2.448 188 N HA 0.469 5.222 4.740 0.022 0.000 0.279 188 N C -2.325 173.231 175.510 0.077 0.000 1.025 188 N CA -0.420 52.685 53.050 0.091 0.000 0.898 188 N CB 1.706 40.245 38.487 0.087 0.000 1.303 188 N HN 0.578 nan 8.380 nan 0.000 0.495 189 L N 3.306 124.590 121.223 0.103 0.000 2.342 189 L HA 0.851 5.205 4.340 0.022 0.000 0.276 189 L C -0.259 176.665 176.870 0.090 0.000 0.997 189 L CA -0.222 54.628 54.840 0.016 0.000 0.838 189 L CB 1.220 43.283 42.059 0.007 0.000 1.224 189 L HN 0.623 nan 8.230 nan 0.000 0.416 190 G N 1.773 110.563 108.800 -0.017 0.000 2.660 190 G HA2 0.774 4.748 3.960 0.022 0.000 0.290 190 G HA3 0.774 4.748 3.960 0.022 0.000 0.290 190 G C -0.693 174.017 174.900 -0.318 0.000 1.432 190 G CA -0.047 45.037 45.100 -0.026 0.000 0.807 190 G HN 1.179 nan 8.290 nan 0.000 0.485 191 G N -0.966 107.307 108.800 -0.878 0.000 2.260 191 G HA2 0.618 4.591 3.960 0.022 0.000 0.250 191 G HA3 0.618 4.591 3.960 0.022 0.000 0.250 191 G C -0.338 174.207 174.900 -0.591 0.000 1.340 191 G CA 0.694 45.438 45.100 -0.594 0.000 1.056 191 G HN 2.445 nan 8.290 nan 0.000 0.471 192 S N -1.356 114.169 115.700 -0.292 0.000 2.565 192 S HA 0.813 5.297 4.470 0.022 0.000 0.269 192 S C -1.258 173.255 174.600 -0.144 0.000 1.153 192 S CA -0.806 57.247 58.200 -0.246 0.000 0.835 192 S CB 1.847 64.933 63.200 -0.191 0.000 1.122 192 S HN 1.238 nan 8.310 nan 0.000 0.462 193 L N 1.004 122.141 121.223 -0.144 0.000 2.370 193 L HA 0.765 5.118 4.340 0.022 0.000 0.266 193 L C -0.778 176.044 176.870 -0.081 0.000 1.002 193 L CA -0.636 54.150 54.840 -0.091 0.000 0.818 193 L CB 2.666 44.679 42.059 -0.077 0.000 1.325 193 L HN 0.843 nan 8.230 nan 0.000 0.418 194 T N 1.880 116.406 114.554 -0.046 0.000 2.881 194 T HA 0.629 4.992 4.350 0.022 0.000 0.290 194 T C -0.681 174.016 174.700 -0.006 0.000 1.000 194 T CA -0.779 61.305 62.100 -0.026 0.000 0.978 194 T CB 1.942 70.802 68.868 -0.014 0.000 0.997 194 T HN 0.297 nan 8.240 nan 0.000 0.443 195 R N 1.685 122.190 120.500 0.009 0.000 2.837 195 R HA 0.630 4.984 4.340 0.022 0.000 0.271 195 R C -0.932 175.388 176.300 0.033 0.000 0.993 195 R CA -0.858 55.256 56.100 0.022 0.000 0.931 195 R CB 2.169 32.487 30.300 0.031 0.000 1.206 195 R HN 0.656 nan 8.270 nan 0.000 0.474 196 Q N 1.250 121.069 119.800 0.032 0.000 2.359 196 Q HA 0.678 5.031 4.340 0.022 0.000 0.274 196 Q C -1.352 174.666 176.000 0.030 0.000 1.074 196 Q CA -0.778 55.046 55.803 0.034 0.000 0.810 196 Q CB 2.292 31.050 28.738 0.034 0.000 1.342 196 Q HN 0.532 nan 8.270 nan 0.000 0.427 197 M N -0.112 119.503 119.600 0.026 0.000 2.644 197 M HA 0.611 5.104 4.480 0.022 0.000 0.273 197 M C -1.859 174.442 176.300 0.002 0.000 1.253 197 M CA -0.509 54.801 55.300 0.018 0.000 0.852 197 M CB 2.004 34.612 32.600 0.014 0.000 1.708 197 M HN 0.415 nan 8.290 nan 0.000 0.471 198 E N 0.174 120.372 120.200 -0.004 0.000 2.408 198 E HA 0.817 5.181 4.350 0.022 0.000 0.275 198 E C -1.711 174.850 176.600 -0.066 0.000 0.935 198 E CA -1.217 55.144 56.400 -0.066 0.000 0.775 198 E CB 3.285 32.984 29.700 -0.002 0.000 1.277 198 E HN 0.701 nan 8.360 nan 0.000 0.455 199 K N 1.070 121.368 120.400 -0.171 0.000 2.578 199 K HA 0.185 4.519 4.320 0.022 0.000 0.269 199 K C -1.853 174.729 176.600 -0.030 0.000 0.941 199 K CA -0.651 55.608 56.287 -0.047 0.000 0.847 199 K CB 1.877 34.362 32.500 -0.025 0.000 1.397 199 K HN 0.466 nan 8.250 nan 0.000 0.422 200 D N 2.604 123.071 120.400 0.110 0.000 2.210 200 D HA 0.257 4.910 4.640 0.022 0.000 0.249 200 D C -0.570 175.826 176.300 0.159 0.000 1.078 200 D CA -0.002 54.105 54.000 0.178 0.000 0.875 200 D CB 1.528 42.433 40.800 0.175 0.000 1.175 200 D HN 0.315 nan 8.370 nan 0.000 0.440 201 E N 0.598 120.940 120.200 0.236 0.000 2.314 201 E HA 0.236 4.599 4.350 0.022 0.000 0.272 201 E C -0.579 176.119 176.600 0.164 0.000 0.884 201 E CA -0.691 55.810 56.400 0.167 0.000 0.753 201 E CB 2.168 31.929 29.700 0.101 0.000 1.213 201 E HN 0.203 nan 8.360 nan 0.000 0.432 202 T N 1.058 115.663 114.554 0.085 0.000 2.946 202 T HA 0.146 4.509 4.350 0.022 0.000 0.311 202 T C 0.184 174.915 174.700 0.051 0.000 1.063 202 T CA -0.048 62.086 62.100 0.057 0.000 1.139 202 T CB 0.304 69.189 68.868 0.027 0.000 0.994 202 T HN 0.103 nan 8.240 nan 0.000 0.547 203 V N 3.957 123.883 119.914 0.020 0.000 2.384 203 V HA 0.710 4.843 4.120 0.022 0.000 0.287 203 V C 0.126 176.188 176.094 -0.054 0.000 1.020 203 V CA -0.619 61.650 62.300 -0.052 0.000 0.850 203 V CB 1.195 32.930 31.823 -0.146 0.000 0.987 203 V HN 1.144 nan 8.190 nan 0.000 0.436 204 S N 1.677 117.344 115.700 -0.056 0.000 2.672 204 S HA 0.429 4.913 4.470 0.022 0.000 0.271 204 S C 0.066 174.646 174.600 -0.034 0.000 1.171 204 S CA -0.663 57.516 58.200 -0.035 0.000 0.817 204 S CB 1.775 64.964 63.200 -0.019 0.000 1.150 204 S HN 0.401 nan 8.310 nan 0.000 0.478 205 D N 1.427 121.814 120.400 -0.022 0.000 2.219 205 D HA -0.008 4.645 4.640 0.022 0.000 0.205 205 D C 2.067 178.358 176.300 -0.016 0.000 0.970 205 D CA 1.902 55.892 54.000 -0.017 0.000 0.851 205 D CB -0.212 40.581 40.800 -0.011 0.000 0.943 205 D HN 0.594 nan 8.370 nan 0.000 0.488 206 S N -1.754 113.936 115.700 -0.015 0.000 2.470 206 S HA 0.075 4.558 4.470 0.022 0.000 0.225 206 S C 1.236 175.825 174.600 -0.018 0.000 1.006 206 S CA -0.111 58.081 58.200 -0.014 0.000 0.934 206 S CB 0.414 63.607 63.200 -0.012 0.000 0.778 206 S HN -0.035 nan 8.310 nan 0.000 0.517 207 S N 3.626 119.313 115.700 -0.021 0.000 2.158 207 S HA 0.465 4.948 4.470 0.022 0.000 0.160 207 S C -2.769 171.811 174.600 -0.034 0.000 1.693 207 S CA -1.576 56.609 58.200 -0.025 0.000 1.251 207 S CB 0.782 63.968 63.200 -0.023 0.000 1.153 207 S HN 0.307 nan 8.310 nan 0.000 0.439 208 P HA 0.256 nan 4.420 nan 0.000 0.277 208 P C 0.807 178.121 177.300 0.024 0.000 1.271 208 P CA -0.345 62.732 63.100 -0.037 0.000 0.795 208 P CB 0.538 32.235 31.700 -0.004 0.000 1.101 209 H N 0.005 119.160 119.070 0.142 0.000 2.353 209 H HA -0.110 4.459 4.556 0.021 0.000 0.298 209 H C 1.916 177.332 175.328 0.147 0.000 1.103 209 H CA 1.690 57.880 56.048 0.237 0.000 1.293 209 H CB -0.613 29.363 29.762 0.357 0.000 1.372 209 H HN 0.333 nan 8.280 nan 0.000 0.501 210 I N 0.326 121.027 120.570 0.219 0.000 2.315 210 I HA -0.213 3.970 4.170 0.022 0.000 0.248 210 I C 2.764 178.895 176.117 0.023 0.000 1.117 210 I CA 0.832 62.207 61.300 0.125 0.000 1.404 210 I CB -0.281 37.762 38.000 0.072 0.000 1.071 210 I HN 0.161 nan 8.210 nan 0.000 0.419 211 A N 1.062 123.882 122.820 -0.000 0.000 1.898 211 A HA -0.197 4.136 4.320 0.022 0.000 0.216 211 A C 2.056 179.596 177.584 -0.074 0.000 1.181 211 A CA 1.773 53.782 52.037 -0.047 0.000 0.620 211 A CB -0.594 18.383 19.000 -0.038 0.000 0.819 211 A HN 0.379 nan 8.150 nan 0.000 0.442 212 N N 0.209 118.855 118.700 -0.090 0.000 2.120 212 N HA -0.092 4.661 4.740 0.022 0.000 0.188 212 N C 1.611 176.933 175.510 -0.313 0.000 1.024 212 N CA 1.566 54.464 53.050 -0.252 0.000 0.852 212 N CB -0.455 37.796 38.487 -0.394 0.000 1.003 212 N HN 0.570 nan 8.380 nan 0.000 0.424 213 I N 0.411 120.879 120.570 -0.170 0.000 2.252 213 I HA -0.121 4.063 4.170 0.022 0.000 0.245 213 I C 2.396 178.518 176.117 0.008 0.000 1.102 213 I CA 1.031 62.287 61.300 -0.072 0.000 1.385 213 I CB -0.605 37.463 38.000 0.115 0.000 1.064 213 I HN 0.129 nan 8.210 nan 0.000 0.414 214 G N 0.867 109.674 108.800 0.012 0.000 2.446 214 G HA2 -0.254 3.719 3.960 0.022 0.000 0.217 214 G HA3 -0.254 3.719 3.960 0.022 0.000 0.217 214 G C 1.812 176.672 174.900 -0.067 0.000 1.168 214 G CA 0.608 45.663 45.100 -0.075 0.000 0.771 214 G HN 0.284 nan 8.290 nan 0.000 0.551 215 R N -0.275 120.182 120.500 -0.071 0.000 2.081 215 R HA 0.067 4.421 4.340 0.022 0.000 0.235 215 R C 2.690 178.954 176.300 -0.060 0.000 1.131 215 R CA 0.991 57.061 56.100 -0.050 0.000 0.960 215 R CB -0.456 29.805 30.300 -0.065 0.000 0.856 215 R HN 0.338 nan 8.270 nan 0.000 0.436 216 L N 0.038 121.198 121.223 -0.105 0.000 2.046 216 L HA -0.169 4.185 4.340 0.022 0.000 0.208 216 L C 2.412 179.226 176.870 -0.094 0.000 1.077 216 L CA 1.013 55.792 54.840 -0.102 0.000 0.747 216 L CB -0.491 41.483 42.059 -0.142 0.000 0.896 216 L HN 0.041 nan 8.230 nan 0.000 0.432 217 V N 0.002 119.832 119.914 -0.140 0.000 2.295 217 V HA -0.308 3.825 4.120 0.022 0.000 0.246 217 V C 2.507 178.485 176.094 -0.194 0.000 1.049 217 V CA 2.088 64.209 62.300 -0.299 0.000 1.024 217 V CB -0.458 31.113 31.823 -0.420 0.000 0.648 217 V HN 0.511 nan 8.190 nan 0.000 0.447 218 E N -0.014 120.146 120.200 -0.067 0.000 2.051 218 E HA -0.279 4.085 4.350 0.022 0.000 0.192 218 E C 1.874 178.497 176.600 0.039 0.000 0.991 218 E CA 1.710 58.160 56.400 0.084 0.000 0.799 218 E CB -0.099 29.725 29.700 0.207 0.000 0.748 218 E HN 0.605 nan 8.360 nan 0.000 0.449 219 D N 0.202 120.616 120.400 0.023 0.000 2.123 219 D HA -0.192 4.461 4.640 0.022 0.000 0.196 219 D C 1.884 178.207 176.300 0.037 0.000 0.992 219 D CA 1.317 55.334 54.000 0.028 0.000 0.833 219 D CB -0.267 40.541 40.800 0.012 0.000 0.954 219 D HN 0.239 nan 8.370 nan 0.000 0.455 220 M N 0.649 120.269 119.600 0.034 0.000 2.132 220 M HA -0.088 4.405 4.480 0.022 0.000 0.263 220 M C 1.868 178.249 176.300 0.135 0.000 1.065 220 M CA 1.595 56.940 55.300 0.076 0.000 1.122 220 M CB -0.119 32.533 32.600 0.087 0.000 1.365 220 M HN -0.079 nan 8.290 nan 0.000 0.411 221 E N -0.434 119.864 120.200 0.163 0.000 2.072 221 E HA -0.211 4.152 4.350 0.022 0.000 0.191 221 E C 1.603 178.300 176.600 0.161 0.000 0.985 221 E CA 1.344 57.902 56.400 0.264 0.000 0.801 221 E CB -0.025 29.881 29.700 0.344 0.000 0.750 221 E HN 0.554 nan 8.360 nan 0.000 0.452 222 N N 0.981 119.715 118.700 0.057 0.000 2.104 222 N HA -0.205 4.548 4.740 0.022 0.000 0.190 222 N C 1.595 177.152 175.510 0.079 0.000 1.024 222 N CA 1.222 54.299 53.050 0.046 0.000 0.853 222 N CB -0.295 38.215 38.487 0.038 0.000 1.008 222 N HN 0.163 nan 8.380 nan 0.000 0.424 223 K N 0.864 121.310 120.400 0.076 0.000 2.026 223 K HA -0.012 4.321 4.320 0.022 0.000 0.208 223 K C 1.975 178.620 176.600 0.075 0.000 1.048 223 K CA 0.964 57.291 56.287 0.067 0.000 0.929 223 K CB -0.159 32.375 32.500 0.056 0.000 0.713 223 K HN 0.088 nan 8.250 nan 0.000 0.439 224 I N 0.818 121.443 120.570 0.092 0.000 2.286 224 I HA -0.270 3.913 4.170 0.022 0.000 0.248 224 I C 2.779 178.946 176.117 0.083 0.000 1.115 224 I CA 1.017 62.359 61.300 0.070 0.000 1.392 224 I CB -0.346 37.692 38.000 0.063 0.000 1.065 224 I HN 0.281 nan 8.210 nan 0.000 0.418 225 R N 1.176 121.782 120.500 0.177 0.000 2.091 225 R HA -0.209 4.144 4.340 0.022 0.000 0.238 225 R C 2.567 178.950 176.300 0.137 0.000 1.136 225 R CA 2.228 58.474 56.100 0.242 0.000 0.959 225 R CB -0.229 30.227 30.300 0.259 0.000 0.856 225 R HN 0.477 nan 8.270 nan 0.000 0.437 226 S N -0.817 114.945 115.700 0.104 0.000 2.383 226 S HA -0.093 4.390 4.470 0.022 0.000 0.227 226 S C 1.879 176.524 174.600 0.075 0.000 1.026 226 S CA 1.617 59.868 58.200 0.086 0.000 0.981 226 S CB -0.395 62.846 63.200 0.069 0.000 0.818 226 S HN 0.349 nan 8.310 nan 0.000 0.472 227 T N 3.093 117.681 114.554 0.057 0.000 2.777 227 T HA 0.145 4.508 4.350 0.022 0.000 0.266 227 T C 1.756 176.478 174.700 0.038 0.000 1.040 227 T CA 1.349 63.474 62.100 0.041 0.000 1.141 227 T CB -0.562 68.320 68.868 0.025 0.000 0.868 227 T HN 0.297 nan 8.240 nan 0.000 0.444 228 L N 1.624 122.848 121.223 0.001 0.000 2.013 228 L HA -0.187 4.166 4.340 0.022 0.000 0.212 228 L C 2.750 179.623 176.870 0.004 0.000 1.073 228 L CA 1.428 56.223 54.840 -0.075 0.000 0.753 228 L CB -0.752 41.138 42.059 -0.283 0.000 0.890 228 L HN 0.401 nan 8.230 nan 0.000 0.432 229 N N 0.237 119.005 118.700 0.114 0.000 2.069 229 N HA -0.250 4.503 4.740 0.022 0.000 0.191 229 N C 1.728 177.379 175.510 0.234 0.000 1.031 229 N CA 1.889 55.111 53.050 0.287 0.000 0.852 229 N CB 0.038 38.665 38.487 0.234 0.000 1.018 229 N HN 0.452 nan 8.380 nan 0.000 0.423 230 E N 0.030 120.311 120.200 0.135 0.000 2.051 230 E HA -0.153 4.211 4.350 0.022 0.000 0.192 230 E C 2.109 178.750 176.600 0.068 0.000 0.991 230 E CA 1.009 57.468 56.400 0.098 0.000 0.799 230 E CB 0.054 29.793 29.700 0.065 0.000 0.748 230 E HN 0.396 nan 8.360 nan 0.000 0.449 231 I N -0.031 120.573 120.570 0.056 0.000 2.233 231 I HA -0.187 3.997 4.170 0.022 0.000 0.243 231 I C 2.082 178.159 176.117 -0.066 0.000 1.093 231 I CA 1.378 62.682 61.300 0.008 0.000 1.380 231 I CB -1.051 36.962 38.000 0.021 0.000 1.067 231 I HN 0.114 nan 8.210 nan 0.000 0.413 232 Y N 0.471 120.558 120.300 -0.355 0.000 2.133 232 Y HA -0.148 4.409 4.550 0.012 0.000 0.287 232 Y C 2.396 177.927 175.900 -0.615 0.000 1.134 232 Y CA 1.690 59.393 58.100 -0.661 0.000 1.133 232 Y CB -0.839 36.895 38.460 -1.210 0.000 0.987 232 Y HN 0.028 nan 8.280 nan 0.000 0.502 233 F N -2.023 118.028 119.950 0.169 0.000 2.746 233 F HA 0.265 4.804 4.527 0.019 0.000 0.297 233 F C 2.013 177.849 175.800 0.060 0.000 1.113 233 F CA 0.403 58.463 58.000 0.099 0.000 1.367 233 F CB -0.183 38.873 39.000 0.092 0.000 1.111 233 F HN -0.024 nan 8.300 nan 0.000 0.590 234 G N 0.014 108.902 108.800 0.146 0.000 2.728 234 G HA2 -0.029 3.944 3.960 0.022 0.000 0.223 234 G HA3 -0.029 3.944 3.960 0.022 0.000 0.223 234 G C 1.345 176.266 174.900 0.036 0.000 1.379 234 G CA 0.070 45.225 45.100 0.092 0.000 0.870 234 G HN -0.027 nan 8.290 nan 0.000 0.591 235 K N 0.654 121.058 120.400 0.007 0.000 2.009 235 K HA -0.123 4.210 4.320 0.022 0.000 0.210 235 K C 2.746 179.320 176.600 -0.043 0.000 1.049 235 K CA 2.545 58.820 56.287 -0.020 0.000 0.929 235 K CB -0.910 31.569 32.500 -0.035 0.000 0.714 235 K HN 0.420 nan 8.250 nan 0.000 0.440 236 T N -1.453 113.051 114.554 -0.084 0.000 2.821 236 T HA -0.123 4.240 4.350 0.022 0.000 0.267 236 T C 1.943 176.612 174.700 -0.051 0.000 1.046 236 T CA 1.439 63.477 62.100 -0.104 0.000 1.139 236 T CB -0.246 68.509 68.868 -0.189 0.000 0.871 236 T HN 0.313 nan 8.240 nan 0.000 0.454 237 K N 0.966 121.356 120.400 -0.018 0.000 2.057 237 K HA -0.161 4.172 4.320 0.022 0.000 0.207 237 K C 1.758 178.366 176.600 0.012 0.000 1.049 237 K CA 1.826 58.123 56.287 0.017 0.000 0.931 237 K CB -0.283 32.254 32.500 0.061 0.000 0.714 237 K HN 0.258 nan 8.250 nan 0.000 0.440 238 D N 0.759 121.165 120.400 0.010 0.000 2.178 238 D HA -0.125 4.528 4.640 0.022 0.000 0.201 238 D C 1.892 178.191 176.300 -0.002 0.000 0.980 238 D CA 0.982 54.987 54.000 0.008 0.000 0.842 238 D CB -0.062 40.743 40.800 0.008 0.000 0.948 238 D HN 0.320 nan 8.370 nan 0.000 0.472 239 I N 0.198 120.760 120.570 -0.013 0.000 2.202 239 I HA -0.211 3.972 4.170 0.022 0.000 0.242 239 I C 2.419 178.527 176.117 -0.014 0.000 1.091 239 I CA 0.476 61.765 61.300 -0.018 0.000 1.368 239 I CB -0.228 37.752 38.000 -0.033 0.000 1.058 239 I HN -0.132 nan 8.210 nan 0.000 0.410 240 V N 1.508 121.413 119.914 -0.014 0.000 2.278 240 V HA -0.334 3.799 4.120 0.022 0.000 0.251 240 V C 2.088 178.181 176.094 -0.000 0.000 1.062 240 V CA 2.164 64.459 62.300 -0.007 0.000 1.038 240 V CB -0.851 30.971 31.823 -0.002 0.000 0.646 240 V HN 0.485 nan 8.190 nan 0.000 0.447 241 N N 0.555 119.257 118.700 0.004 0.000 2.453 241 N HA -0.070 4.683 4.740 0.022 0.000 0.183 241 N C 1.747 177.259 175.510 0.004 0.000 1.041 241 N CA 1.295 54.349 53.050 0.007 0.000 0.900 241 N CB -0.343 38.151 38.487 0.011 0.000 0.961 241 N HN 0.568 nan 8.380 nan 0.000 0.443 242 G N 0.179 108.979 108.800 0.001 0.000 2.572 242 G HA2 -0.034 3.939 3.960 0.022 0.000 0.216 242 G HA3 -0.034 3.939 3.960 0.022 0.000 0.216 242 G C 1.517 176.415 174.900 -0.002 0.000 1.133 242 G CA 0.014 45.113 45.100 -0.001 0.000 0.791 242 G HN 0.225 nan 8.290 nan 0.000 0.538 243 L N -1.204 120.017 121.223 -0.003 0.000 2.341 243 L HA 0.309 4.662 4.340 0.022 0.000 0.214 243 L C 1.576 178.446 176.870 -0.001 0.000 1.115 243 L CA 0.283 55.122 54.840 -0.003 0.000 0.820 243 L CB 0.056 42.112 42.059 -0.005 0.000 0.944 243 L HN 0.121 nan 8.230 nan 0.000 0.452 244 R N 0.000 120.501 120.500 0.001 0.000 2.786 244 R HA 0.000 4.353 4.340 0.022 0.000 0.208 244 R CA 0.000 56.102 56.100 0.003 0.000 0.921 244 R CB 0.000 30.302 30.300 0.003 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535