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 1sqq_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 D N 0.361 120.767 120.400 0.009 0.000 3.103 2 D HA -0.137 4.503 4.640 -0.000 0.000 0.211 2 D C -0.792 175.508 176.300 0.002 0.000 1.100 2 D CA 1.223 55.226 54.000 0.005 0.000 0.961 2 D CB -0.887 39.919 40.800 0.011 0.000 1.093 2 D HN 0.529 nan 8.370 nan 0.000 0.427 3 L N -0.838 120.380 121.223 -0.007 0.000 2.493 3 L HA 0.693 5.032 4.340 -0.000 0.000 0.265 3 L C -0.517 176.319 176.870 -0.056 0.000 0.954 3 L CA -0.680 54.149 54.840 -0.018 0.000 0.844 3 L CB 2.154 44.212 42.059 -0.003 0.000 1.302 3 L HN -0.095 nan 8.230 nan 0.000 0.405 4 E N 1.992 122.135 120.200 -0.095 0.000 2.292 4 E HA 0.637 4.987 4.350 -0.000 0.000 0.272 4 E C -1.809 174.627 176.600 -0.274 0.000 0.881 4 E CA -0.943 55.329 56.400 -0.213 0.000 0.754 4 E CB 3.009 32.523 29.700 -0.310 0.000 1.201 4 E HN 0.677 nan 8.360 nan 0.000 0.425 5 L N 3.620 124.669 121.223 -0.290 0.000 2.272 5 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 5 L C -1.379 175.360 176.870 -0.218 0.000 1.032 5 L CA -0.143 54.547 54.840 -0.250 0.000 0.810 5 L CB 0.813 42.698 42.059 -0.291 0.000 1.205 5 L HN 0.534 nan 8.230 nan 0.000 0.422 6 H N 4.098 123.236 119.070 0.115 0.000 2.473 6 H HA 0.528 5.084 4.556 -0.000 0.000 0.327 6 H C -2.092 173.399 175.328 0.272 0.000 1.105 6 H CA -1.455 54.709 56.048 0.194 0.000 1.280 6 H CB 0.540 30.356 29.762 0.091 0.000 1.450 6 H HN 0.581 nan 8.280 nan 0.000 0.492 7 P HA 0.008 nan 4.420 nan 0.000 0.269 7 P C -2.143 175.270 177.300 0.189 0.000 1.217 7 P CA -0.978 62.351 63.100 0.381 0.000 0.783 7 P CB 0.036 31.907 31.700 0.285 0.000 0.898 8 P HA 0.055 nan 4.420 nan 0.000 0.275 8 P C -0.607 176.554 177.300 -0.231 0.000 1.270 8 P CA -0.229 62.762 63.100 -0.182 0.000 0.791 8 P CB 0.320 31.767 31.700 -0.422 0.000 1.089 9 S N -0.291 115.255 115.700 -0.257 0.000 2.512 9 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 9 S C -0.636 173.787 174.600 -0.295 0.000 1.151 9 S CA -0.694 57.408 58.200 -0.163 0.000 1.120 9 S CB -1.141 62.018 63.200 -0.068 0.000 1.029 9 S HN 0.183 nan 8.310 nan 0.000 0.485 10 Y N 3.908 124.038 120.300 -0.283 0.000 2.465 10 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 10 Y C -1.913 173.521 175.900 -0.777 0.000 1.102 10 Y CA -1.892 55.832 58.100 -0.626 0.000 1.358 10 Y CB 0.550 38.373 38.460 -1.062 0.000 1.213 10 Y HN 0.517 nan 8.280 nan 0.000 0.525 11 P HA 0.041 nan 4.420 nan 0.000 0.247 11 P C -0.918 176.228 177.300 -0.257 0.000 1.756 11 P CA -0.562 62.383 63.100 -0.258 0.000 1.117 11 P CB -0.271 31.334 31.700 -0.157 0.000 1.869 12 W N 1.085 122.273 121.300 -0.188 0.000 1.900 12 W HA 0.111 4.771 4.660 -0.000 0.000 0.357 12 W C 1.792 178.200 176.519 -0.184 0.000 1.390 12 W CA -0.162 57.018 57.345 -0.275 0.000 1.428 12 W CB -0.385 28.674 29.460 -0.670 0.000 1.295 12 W HN 0.130 nan 8.180 nan 0.000 0.666 13 S N 0.581 116.413 115.700 0.220 0.000 2.754 13 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 13 S C 0.576 175.332 174.600 0.260 0.000 0.951 13 S CA 0.381 58.708 58.200 0.211 0.000 0.954 13 S CB -0.775 62.556 63.200 0.218 0.000 0.780 13 S HN 0.577 nan 8.310 nan 0.000 0.509 14 H N -2.351 116.829 119.070 0.183 0.000 3.883 14 H HA 0.262 4.818 4.556 -0.000 0.000 0.263 14 H C 1.563 177.007 175.328 0.192 0.000 1.115 14 H CA -0.326 55.830 56.048 0.181 0.000 1.193 14 H CB -0.449 29.369 29.762 0.094 0.000 1.447 14 H HN 0.122 nan 8.280 nan 0.000 0.831 15 R N 2.194 122.625 120.500 -0.114 0.000 2.189 15 R HA -0.112 4.228 4.340 -0.000 0.000 0.252 15 R C 1.033 177.377 176.300 0.074 0.000 1.134 15 R CA 1.816 57.944 56.100 0.047 0.000 0.954 15 R CB -0.854 29.498 30.300 0.087 0.000 0.890 15 R HN 0.360 nan 8.270 nan 0.000 0.443 16 G N 0.555 109.399 108.800 0.074 0.000 2.568 16 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.231 16 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.231 16 G C 0.913 175.854 174.900 0.069 0.000 1.261 16 G CA -0.552 44.588 45.100 0.067 0.000 0.855 16 G HN 0.250 nan 8.290 nan 0.000 0.576 17 L N 0.887 122.134 121.223 0.041 0.000 2.376 17 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 17 L C 1.598 178.472 176.870 0.007 0.000 1.133 17 L CA 1.167 56.019 54.840 0.020 0.000 0.816 17 L CB -0.230 41.833 42.059 0.008 0.000 0.933 17 L HN 0.431 nan 8.230 nan 0.000 0.449 18 L N -1.626 119.611 121.223 0.025 0.000 3.366 18 L HA 0.202 4.542 4.340 -0.000 0.000 0.304 18 L C -0.122 176.776 176.870 0.045 0.000 1.292 18 L CA 0.150 55.001 54.840 0.018 0.000 1.012 18 L CB 0.838 42.908 42.059 0.017 0.000 1.414 18 L HN -0.125 nan 8.230 nan 0.000 0.603 19 S N -0.406 115.341 115.700 0.077 0.000 2.789 19 S HA 0.323 4.793 4.470 -0.000 0.000 0.286 19 S C -0.175 174.584 174.600 0.265 0.000 1.153 19 S CA -0.371 57.918 58.200 0.148 0.000 1.084 19 S CB 1.815 65.103 63.200 0.147 0.000 1.036 19 S HN 0.191 nan 8.310 nan 0.000 0.484 20 S N 3.208 119.051 115.700 0.239 0.000 2.584 20 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 20 S C 0.371 175.128 174.600 0.261 0.000 1.346 20 S CA -0.502 57.880 58.200 0.303 0.000 1.018 20 S CB 0.083 63.427 63.200 0.240 0.000 0.899 20 S HN 0.579 nan 8.310 nan 0.000 0.542 21 L N 2.489 123.774 121.223 0.103 0.000 2.482 21 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 21 L C 0.489 177.263 176.870 -0.160 0.000 1.228 21 L CA -0.136 54.559 54.840 -0.242 0.000 0.827 21 L CB 0.203 41.928 42.059 -0.556 0.000 1.099 21 L HN 0.659 nan 8.230 nan 0.000 0.494 22 D N -0.247 120.049 120.400 -0.174 0.000 2.280 22 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 22 D C 0.559 176.726 176.300 -0.221 0.000 1.129 22 D CA -0.015 53.938 54.000 -0.078 0.000 0.848 22 D CB 0.781 41.591 40.800 0.017 0.000 1.107 22 D HN 0.373 nan 8.370 nan 0.000 0.471 23 H N 1.959 120.983 119.070 -0.078 0.000 2.422 23 H HA -0.029 4.527 4.556 -0.000 0.000 0.303 23 H C 1.445 176.682 175.328 -0.152 0.000 1.033 23 H CA 1.344 57.315 56.048 -0.129 0.000 1.335 23 H CB 0.162 29.856 29.762 -0.114 0.000 1.458 23 H HN 0.515 nan 8.280 nan 0.000 0.556 24 T N 0.257 114.805 114.554 -0.010 0.000 2.481 24 T HA -0.332 4.018 4.350 -0.000 0.000 0.229 24 T C 2.176 176.808 174.700 -0.113 0.000 1.382 24 T CA 2.496 64.552 62.100 -0.073 0.000 1.082 24 T CB -1.013 67.829 68.868 -0.043 0.000 0.821 24 T HN 0.214 nan 8.240 nan 0.000 0.457 25 S N 0.472 116.113 115.700 -0.098 0.000 2.406 25 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 25 S C 2.047 176.602 174.600 -0.076 0.000 1.020 25 S CA 0.695 58.838 58.200 -0.095 0.000 0.965 25 S CB -0.641 62.538 63.200 -0.034 0.000 0.798 25 S HN 0.540 nan 8.310 nan 0.000 0.488 26 I N 1.115 121.621 120.570 -0.107 0.000 2.286 26 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 26 I C 2.787 178.926 176.117 0.036 0.000 1.115 26 I CA 1.114 62.395 61.300 -0.032 0.000 1.392 26 I CB -0.361 37.484 38.000 -0.258 0.000 1.065 26 I HN 0.236 nan 8.210 nan 0.000 0.418 27 R N 1.428 121.887 120.500 -0.068 0.000 2.082 27 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 27 R C 2.546 178.877 176.300 0.051 0.000 1.136 27 R CA 1.731 57.801 56.100 -0.051 0.000 0.935 27 R CB -0.195 29.960 30.300 -0.241 0.000 0.842 27 R HN 0.324 nan 8.270 nan 0.000 0.430 28 R N -0.844 119.590 120.500 -0.110 0.000 2.091 28 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 28 R C 2.350 178.610 176.300 -0.066 0.000 1.136 28 R CA 1.395 57.354 56.100 -0.235 0.000 0.959 28 R CB -0.597 29.206 30.300 -0.828 0.000 0.856 28 R HN 0.373 nan 8.270 nan 0.000 0.437 29 G N 0.801 109.582 108.800 -0.032 0.000 2.421 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 29 G C 1.213 175.981 174.900 -0.220 0.000 1.143 29 G CA 0.117 45.233 45.100 0.027 0.000 0.784 29 G HN 0.282 nan 8.290 nan 0.000 0.541 30 F N 1.573 121.218 119.950 -0.509 0.000 2.102 30 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 30 F C 2.780 178.473 175.800 -0.178 0.000 1.105 30 F CA 1.989 59.558 58.000 -0.718 0.000 1.239 30 F CB -0.425 38.417 39.000 -0.264 0.000 0.991 30 F HN 0.216 nan 8.300 nan 0.000 0.474 31 Q N 0.054 119.657 119.800 -0.328 0.000 2.096 31 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 31 Q C 2.304 178.193 176.000 -0.185 0.000 0.982 31 Q CA 2.278 57.910 55.803 -0.286 0.000 0.850 31 Q CB -0.548 28.233 28.738 0.072 0.000 0.901 31 Q HN 0.399 nan 8.270 nan 0.000 0.422 32 V N 0.115 120.017 119.914 -0.021 0.000 2.332 32 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 32 V C 1.928 177.980 176.094 -0.070 0.000 1.055 32 V CA 2.008 64.321 62.300 0.021 0.000 1.038 32 V CB -0.758 31.152 31.823 0.145 0.000 0.651 32 V HN 0.403 nan 8.190 nan 0.000 0.450 33 Y N 1.045 121.206 120.300 -0.231 0.000 2.181 33 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 33 Y C 2.624 178.425 175.900 -0.165 0.000 1.146 33 Y CA 1.983 59.968 58.100 -0.191 0.000 1.164 33 Y CB -0.240 38.042 38.460 -0.297 0.000 0.982 33 Y HN 0.045 nan 8.280 nan 0.000 0.515 34 K N 0.094 120.178 120.400 -0.527 0.000 2.025 34 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 34 K C 1.862 178.242 176.600 -0.367 0.000 1.049 34 K CA 2.203 58.189 56.287 -0.502 0.000 0.933 34 K CB -0.043 32.052 32.500 -0.675 0.000 0.714 34 K HN 0.496 nan 8.250 nan 0.000 0.438 35 Q N -0.482 119.145 119.800 -0.288 0.000 2.134 35 Q HA -0.007 4.333 4.340 -0.000 0.000 0.195 35 Q C 2.100 177.991 176.000 -0.182 0.000 0.958 35 Q CA 0.885 56.569 55.803 -0.197 0.000 0.840 35 Q CB 0.151 28.799 28.738 -0.150 0.000 0.918 35 Q HN 0.030 nan 8.270 nan 0.000 0.467 36 V N -0.446 119.363 119.914 -0.175 0.000 2.500 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 36 V C 1.899 177.930 176.094 -0.106 0.000 1.039 36 V CA 1.222 63.455 62.300 -0.113 0.000 1.053 36 V CB -0.153 31.630 31.823 -0.066 0.000 0.695 36 V HN 0.448 nan 8.190 nan 0.000 0.463 37 C N 0.448 119.642 119.300 -0.176 0.000 2.590 37 C HA 0.087 4.547 4.460 -0.000 0.000 0.272 37 C C 2.724 177.656 174.990 -0.096 0.000 1.338 37 C CA 0.565 59.537 59.018 -0.077 0.000 1.746 37 C CB -0.631 27.144 27.740 0.057 0.000 2.020 37 C HN 0.654 nan 8.230 nan 0.000 0.531 38 S N 0.788 116.275 115.700 -0.355 0.000 2.556 38 S HA 0.008 4.478 4.470 -0.000 0.000 0.216 38 S C 1.151 175.679 174.600 -0.120 0.000 0.970 38 S CA 0.549 58.532 58.200 -0.361 0.000 0.912 38 S CB -0.503 62.298 63.200 -0.666 0.000 0.790 38 S HN 0.604 nan 8.310 nan 0.000 0.504 39 S N -0.698 114.941 115.700 -0.102 0.000 2.605 39 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 39 S C 0.913 175.440 174.600 -0.121 0.000 0.958 39 S CA -0.078 58.058 58.200 -0.107 0.000 0.919 39 S CB -0.431 62.717 63.200 -0.087 0.000 0.780 39 S HN 0.630 nan 8.310 nan 0.000 0.507 40 C N -0.089 119.187 119.300 -0.040 0.000 4.673 40 C HA 0.317 4.777 4.460 -0.000 0.000 0.528 40 C C -0.145 174.811 174.990 -0.055 0.000 1.406 40 C CA -0.271 58.763 59.018 0.026 0.000 2.438 40 C CB -0.135 27.664 27.740 0.099 0.000 3.494 40 C HN 0.563 nan 8.230 nan 0.000 0.537 41 H N 1.894 121.051 119.070 0.145 0.000 2.589 41 H HA 0.361 4.917 4.556 -0.000 0.000 0.335 41 H C -0.184 175.281 175.328 0.228 0.000 1.019 41 H CA 0.195 56.367 56.048 0.206 0.000 1.213 41 H CB 1.872 31.782 29.762 0.246 0.000 1.472 41 H HN 0.369 nan 8.280 nan 0.000 0.508 42 S N 3.165 119.005 115.700 0.233 0.000 2.566 42 S HA 0.119 4.588 4.470 -0.000 0.000 0.280 42 S C 0.700 175.390 174.600 0.151 0.000 1.343 42 S CA -0.336 57.965 58.200 0.169 0.000 1.036 42 S CB 1.016 64.261 63.200 0.074 0.000 0.866 42 S HN 0.629 nan 8.310 nan 0.000 0.526 43 M N 1.857 121.499 119.600 0.071 0.000 2.720 43 M HA 0.160 4.640 4.480 -0.000 0.000 0.250 43 M C -0.702 175.480 176.300 -0.196 0.000 1.280 43 M CA -0.294 54.934 55.300 -0.120 0.000 0.579 43 M CB 0.841 33.232 32.600 -0.347 0.000 1.469 43 M HN 0.662 nan 8.290 nan 0.000 0.416 44 D N 0.140 120.330 120.400 -0.350 0.000 2.378 44 D HA -0.086 4.554 4.640 -0.000 0.000 0.222 44 D C 0.645 176.388 176.300 -0.929 0.000 0.980 44 D CA 1.581 55.207 54.000 -0.622 0.000 0.907 44 D CB 0.128 40.417 40.800 -0.851 0.000 0.899 44 D HN 0.565 nan 8.370 nan 0.000 0.527 45 Y N -1.148 118.871 120.300 -0.468 0.000 2.563 45 Y HA 0.186 4.736 4.550 -0.000 0.000 0.250 45 Y C 0.179 175.910 175.900 -0.282 0.000 1.126 45 Y CA -0.450 57.333 58.100 -0.527 0.000 1.231 45 Y CB 1.168 39.385 38.460 -0.404 0.000 1.288 45 Y HN -0.286 nan 8.280 nan 0.000 0.537 46 V N 0.673 120.553 119.914 -0.057 0.000 2.547 46 V HA 0.853 4.973 4.120 -0.000 0.000 0.299 46 V C 0.079 176.406 176.094 0.387 0.000 1.040 46 V CA -0.980 61.425 62.300 0.174 0.000 0.913 46 V CB 1.262 33.036 31.823 -0.081 0.000 0.992 46 V HN 0.134 nan 8.190 nan 0.000 0.449 47 A N 2.157 124.968 122.820 -0.016 0.000 2.387 47 A HA 0.776 5.096 4.320 -0.000 0.000 0.303 47 A C -0.014 177.423 177.584 -0.246 0.000 1.145 47 A CA -0.592 51.301 52.037 -0.240 0.000 0.801 47 A CB 0.811 19.515 19.000 -0.494 0.000 1.342 47 A HN 0.735 nan 8.150 nan 0.000 0.440 48 Y N 0.183 120.425 120.300 -0.096 0.000 2.200 48 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 48 Y C 2.526 178.411 175.900 -0.024 0.000 1.137 48 Y CA 1.797 59.825 58.100 -0.120 0.000 1.163 48 Y CB -0.270 38.054 38.460 -0.227 0.000 0.988 48 Y HN 0.853 nan 8.280 nan 0.000 0.518 49 R N 0.547 121.101 120.500 0.090 0.000 2.265 49 R HA -0.345 3.995 4.340 -0.000 0.000 0.256 49 R C 1.588 178.047 176.300 0.266 0.000 1.120 49 R CA 2.716 58.888 56.100 0.119 0.000 0.956 49 R CB -1.068 29.273 30.300 0.069 0.000 0.925 49 R HN 0.560 nan 8.270 nan 0.000 0.448 50 H N -0.418 118.789 119.070 0.228 0.000 2.521 50 H HA -0.030 4.526 4.556 -0.000 0.000 0.286 50 H C 1.805 177.406 175.328 0.455 0.000 1.034 50 H CA 0.811 57.066 56.048 0.345 0.000 1.278 50 H CB 0.027 30.007 29.762 0.363 0.000 1.386 50 H HN 0.275 nan 8.280 nan 0.000 0.567 51 L N 0.180 121.635 121.223 0.386 0.000 2.554 51 L HA -0.044 4.296 4.340 -0.000 0.000 0.226 51 L C 1.604 178.574 176.870 0.167 0.000 1.137 51 L CA 0.038 54.996 54.840 0.196 0.000 0.863 51 L CB 0.362 42.459 42.059 0.063 0.000 0.985 51 L HN 0.145 nan 8.230 nan 0.000 0.451 52 V N -0.988 119.038 119.914 0.187 0.000 2.795 52 V HA 0.093 4.213 4.120 -0.000 0.000 0.243 52 V C 2.523 178.679 176.094 0.103 0.000 1.069 52 V CA 1.198 63.583 62.300 0.141 0.000 1.089 52 V CB -0.392 31.505 31.823 0.122 0.000 0.756 52 V HN 0.444 nan 8.190 nan 0.000 0.471 53 G N 0.611 109.478 108.800 0.112 0.000 2.469 53 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 53 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 53 G C 1.343 176.260 174.900 0.028 0.000 1.136 53 G CA 1.974 47.117 45.100 0.072 0.000 0.759 53 G HN 0.402 nan 8.290 nan 0.000 0.562 54 V N 0.176 120.113 119.914 0.037 0.000 2.906 54 V HA -0.020 4.100 4.120 -0.000 0.000 0.221 54 V C 2.953 179.038 176.094 -0.015 0.000 1.147 54 V CA 1.091 63.400 62.300 0.015 0.000 1.235 54 V CB -0.597 31.165 31.823 -0.103 0.000 1.000 54 V HN 0.541 nan 8.190 nan 0.000 0.510 55 C N -0.877 118.350 119.300 -0.121 0.000 2.541 55 C HA 0.107 4.566 4.460 -0.000 0.000 0.282 55 C C 1.728 176.564 174.990 -0.256 0.000 1.263 55 C CA 0.004 58.876 59.018 -0.244 0.000 1.709 55 C CB -1.109 26.371 27.740 -0.433 0.000 2.097 55 C HN 0.445 nan 8.230 nan 0.000 0.480 56 Y N 1.412 121.683 120.300 -0.049 0.000 2.378 56 Y HA 0.423 4.973 4.550 -0.000 0.000 0.351 56 Y C 1.179 177.071 175.900 -0.013 0.000 1.351 56 Y CA 0.088 58.172 58.100 -0.025 0.000 1.616 56 Y CB 0.050 38.486 38.460 -0.039 0.000 1.622 56 Y HN 0.151 nan 8.280 nan 0.000 0.568 57 T N -0.693 113.987 114.554 0.210 0.000 2.952 57 T HA 0.140 4.490 4.350 -0.000 0.000 0.286 57 T C 0.937 175.698 174.700 0.101 0.000 1.024 57 T CA -0.785 61.383 62.100 0.114 0.000 1.029 57 T CB 1.499 70.415 68.868 0.079 0.000 1.094 57 T HN 0.654 nan 8.240 nan 0.000 0.515 58 E N 0.503 120.741 120.200 0.063 0.000 2.108 58 E HA -0.294 4.056 4.350 -0.000 0.000 0.203 58 E C 1.156 177.770 176.600 0.024 0.000 1.022 58 E CA 1.965 58.390 56.400 0.042 0.000 0.823 58 E CB 0.031 29.749 29.700 0.031 0.000 0.744 58 E HN 0.525 nan 8.360 nan 0.000 0.456 59 D N -0.045 120.371 120.400 0.026 0.000 2.097 59 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 59 D C 1.841 178.141 176.300 -0.000 0.000 0.989 59 D CA 1.287 55.294 54.000 0.011 0.000 0.827 59 D CB -0.353 40.458 40.800 0.018 0.000 0.966 59 D HN 0.404 nan 8.370 nan 0.000 0.456 60 E N 0.901 121.120 120.200 0.032 0.000 2.106 60 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 60 E C 2.074 178.596 176.600 -0.130 0.000 0.984 60 E CA 1.004 57.413 56.400 0.015 0.000 0.806 60 E CB -0.085 29.733 29.700 0.197 0.000 0.750 60 E HN 0.204 nan 8.360 nan 0.000 0.458 61 A N 2.078 124.827 122.820 -0.118 0.000 1.897 61 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 61 A C 2.135 179.611 177.584 -0.180 0.000 1.181 61 A CA 1.057 52.979 52.037 -0.192 0.000 0.620 61 A CB -0.282 18.680 19.000 -0.065 0.000 0.821 61 A HN -0.014 nan 8.150 nan 0.000 0.443 62 K N -0.177 120.152 120.400 -0.118 0.000 2.103 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 62 K C 2.167 178.661 176.600 -0.176 0.000 1.048 62 K CA 1.237 57.441 56.287 -0.138 0.000 0.930 62 K CB -0.300 32.154 32.500 -0.077 0.000 0.716 62 K HN 0.408 nan 8.250 nan 0.000 0.444 63 A N 1.076 123.812 122.820 -0.140 0.000 1.933 63 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 63 A C 2.095 179.576 177.584 -0.172 0.000 1.175 63 A CA 1.137 53.098 52.037 -0.126 0.000 0.628 63 A CB -0.415 18.542 19.000 -0.073 0.000 0.814 63 A HN 0.269 nan 8.150 nan 0.000 0.444 64 L N -1.095 119.989 121.223 -0.231 0.000 2.217 64 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 64 L C 2.917 179.518 176.870 -0.449 0.000 1.107 64 L CA 0.773 55.467 54.840 -0.244 0.000 0.783 64 L CB -0.388 41.552 42.059 -0.198 0.000 0.919 64 L HN 0.402 nan 8.230 nan 0.000 0.442 65 A N -0.201 122.217 122.820 -0.670 0.000 1.968 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 65 A C 2.092 179.369 177.584 -0.512 0.000 1.169 65 A CA 1.078 52.496 52.037 -1.031 0.000 0.638 65 A CB -0.266 18.175 19.000 -0.932 0.000 0.812 65 A HN 0.308 nan 8.150 nan 0.000 0.446 66 E N 0.152 120.164 120.200 -0.313 0.000 2.472 66 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 66 E C 1.180 177.692 176.600 -0.147 0.000 1.046 66 E CA 0.794 57.082 56.400 -0.186 0.000 0.871 66 E CB -0.064 29.555 29.700 -0.134 0.000 0.806 66 E HN 0.744 nan 8.360 nan 0.000 0.533 67 E N -0.553 119.545 120.200 -0.170 0.000 2.465 67 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 67 E C -0.469 176.077 176.600 -0.090 0.000 1.053 67 E CA -0.105 56.227 56.400 -0.114 0.000 0.869 67 E CB 0.784 30.421 29.700 -0.104 0.000 0.977 67 E HN 0.001 nan 8.360 nan 0.000 0.483 68 V N 0.423 120.277 119.914 -0.100 0.000 2.815 68 V HA 0.325 4.445 4.120 -0.000 0.000 0.314 68 V C -0.086 175.987 176.094 -0.034 0.000 1.064 68 V CA -1.263 61.008 62.300 -0.049 0.000 0.952 68 V CB 2.024 33.841 31.823 -0.009 0.000 1.020 68 V HN -0.116 nan 8.190 nan 0.000 0.439 69 E N 0.959 121.151 120.200 -0.012 0.000 2.343 69 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 69 E C 0.348 176.958 176.600 0.016 0.000 1.047 69 E CA -0.101 56.302 56.400 0.004 0.000 0.874 69 E CB 1.669 31.374 29.700 0.008 0.000 1.033 69 E HN 0.478 nan 8.360 nan 0.000 0.409 70 V N 1.227 121.153 119.914 0.021 0.000 3.013 70 V HA 0.070 4.190 4.120 -0.000 0.000 0.238 70 V C -0.324 175.775 176.094 0.009 0.000 1.161 70 V CA -0.140 62.174 62.300 0.023 0.000 1.170 70 V CB -0.475 31.363 31.823 0.025 0.000 0.917 70 V HN 0.677 nan 8.190 nan 0.000 0.478 71 Q N 1.379 121.178 119.800 -0.003 0.000 3.120 71 Q HA -0.145 4.195 4.340 -0.000 0.000 0.056 71 Q C -1.016 174.933 176.000 -0.086 0.000 1.648 71 Q CA 0.606 56.382 55.803 -0.045 0.000 0.302 71 Q CB -0.540 28.168 28.738 -0.049 0.000 0.588 71 Q HN 0.613 nan 8.270 nan 0.000 0.322 72 D N 0.081 120.373 120.400 -0.182 0.000 2.326 72 D HA 0.596 5.236 4.640 -0.000 0.000 0.248 72 D C 0.372 176.319 176.300 -0.588 0.000 1.001 72 D CA 0.186 53.992 54.000 -0.322 0.000 0.961 72 D CB 1.436 42.094 40.800 -0.236 0.000 1.183 72 D HN 0.491 nan 8.370 nan 0.000 0.502 73 G N 0.578 109.093 108.800 -0.474 0.000 2.599 73 G HA2 0.336 4.296 3.960 -0.000 0.000 0.264 73 G HA3 0.336 4.296 3.960 -0.000 0.000 0.264 73 G C -2.318 172.290 174.900 -0.488 0.000 1.200 73 G CA -0.764 44.120 45.100 -0.360 0.000 0.896 73 G HN 0.314 nan 8.290 nan 0.000 0.536 74 P HA 0.058 nan 4.420 nan 0.000 0.271 74 P C -0.178 177.129 177.300 0.010 0.000 1.226 74 P CA -0.189 62.825 63.100 -0.143 0.000 0.765 74 P CB 1.215 32.879 31.700 -0.060 0.000 0.835 75 N N 2.089 120.922 118.700 0.220 0.000 2.547 75 N HA 0.096 4.836 4.740 -0.000 0.000 0.301 75 N C 0.357 175.950 175.510 0.137 0.000 1.328 75 N CA -0.384 52.804 53.050 0.230 0.000 0.932 75 N CB 0.655 39.337 38.487 0.325 0.000 1.104 75 N HN 0.467 nan 8.380 nan 0.000 0.548 76 E N -0.640 119.624 120.200 0.108 0.000 2.693 76 E HA 0.090 4.439 4.350 -0.000 0.000 0.214 76 E C -0.550 176.079 176.600 0.048 0.000 0.990 76 E CA 0.005 56.443 56.400 0.064 0.000 1.047 76 E CB 0.295 30.027 29.700 0.053 0.000 1.039 76 E HN 0.426 nan 8.360 nan 0.000 0.475 77 D N -0.283 120.149 120.400 0.054 0.000 2.323 77 D HA 0.084 4.723 4.640 -0.000 0.000 0.209 77 D C 0.713 177.036 176.300 0.039 0.000 0.973 77 D CA 0.870 54.895 54.000 0.042 0.000 0.874 77 D CB 0.707 41.532 40.800 0.041 0.000 0.930 77 D HN 0.239 nan 8.370 nan 0.000 0.521 78 G N 0.805 109.634 108.800 0.047 0.000 2.919 78 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.225 78 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.225 78 G C 0.283 175.197 174.900 0.024 0.000 1.117 78 G CA 0.031 45.149 45.100 0.030 0.000 1.033 78 G HN 0.302 nan 8.290 nan 0.000 0.532 79 E N 0.412 120.631 120.200 0.031 0.000 2.279 79 E HA 0.403 4.753 4.350 -0.000 0.000 0.199 79 E C 1.339 177.941 176.600 0.003 0.000 0.893 79 E CA 0.096 56.523 56.400 0.044 0.000 0.978 79 E CB -0.060 29.709 29.700 0.115 0.000 0.964 79 E HN 0.736 nan 8.360 nan 0.000 0.486 80 M N 1.630 121.190 119.600 -0.067 0.000 4.019 80 M HA -0.152 4.328 4.480 -0.000 0.000 0.157 80 M C -0.622 175.652 176.300 -0.044 0.000 1.528 80 M CA 0.420 55.620 55.300 -0.166 0.000 1.089 80 M CB -2.436 30.084 32.600 -0.134 0.000 1.344 80 M HN 0.209 nan 8.290 nan 0.000 0.223 81 F N 1.327 121.277 119.950 0.001 0.000 2.435 81 F HA 0.777 5.304 4.527 -0.000 0.000 0.316 81 F C 0.808 176.606 175.800 -0.002 0.000 1.220 81 F CA -0.981 57.018 58.000 -0.002 0.000 1.241 81 F CB 0.506 39.504 39.000 -0.004 0.000 1.234 81 F HN 0.520 nan 8.300 nan 0.000 0.569 82 M N 1.953 121.712 119.600 0.264 0.000 2.311 82 M HA 0.413 4.893 4.480 -0.000 0.000 0.325 82 M C -0.628 175.769 176.300 0.161 0.000 1.061 82 M CA -0.575 54.809 55.300 0.141 0.000 0.957 82 M CB 2.153 34.799 32.600 0.076 0.000 1.646 82 M HN 0.642 nan 8.290 nan 0.000 0.434 83 R N 3.199 123.770 120.500 0.117 0.000 2.670 83 R HA 0.458 4.798 4.340 -0.000 0.000 0.289 83 R C -1.885 174.437 176.300 0.037 0.000 0.965 83 R CA -1.498 54.667 56.100 0.108 0.000 0.899 83 R CB 2.244 32.625 30.300 0.135 0.000 1.173 83 R HN 0.358 nan 8.270 nan 0.000 0.456 84 P HA -0.094 nan 4.420 nan 0.000 0.215 84 P C 0.386 177.651 177.300 -0.059 0.000 1.153 84 P CA 1.200 64.282 63.100 -0.030 0.000 0.853 84 P CB 0.306 31.984 31.700 -0.036 0.000 0.788 85 G N -0.500 108.275 108.800 -0.041 0.000 2.758 85 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 85 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 85 G C -0.274 174.571 174.900 -0.092 0.000 1.389 85 G CA -0.047 45.028 45.100 -0.041 0.000 0.845 85 G HN 0.292 nan 8.290 nan 0.000 0.572 86 K N -0.799 119.570 120.400 -0.052 0.000 4.564 86 K HA 0.766 5.086 4.320 -0.000 0.000 0.234 86 K C 1.067 177.653 176.600 -0.024 0.000 1.062 86 K CA -0.191 56.075 56.287 -0.035 0.000 1.948 86 K CB 0.239 32.730 32.500 -0.015 0.000 2.935 86 K HN 0.292 nan 8.250 nan 0.000 0.681 87 L N 0.432 121.666 121.223 0.019 0.000 3.429 87 L HA 0.257 4.597 4.340 -0.000 0.000 0.311 87 L C 0.046 176.931 176.870 0.024 0.000 1.274 87 L CA -0.003 54.880 54.840 0.072 0.000 1.037 87 L CB 1.247 43.326 42.059 0.033 0.000 1.433 87 L HN 0.348 nan 8.230 nan 0.000 0.614 88 S N -2.666 113.010 115.700 -0.040 0.000 3.640 88 S HA 0.084 4.554 4.470 -0.000 0.000 0.246 88 S C -0.383 174.006 174.600 -0.352 0.000 1.133 88 S CA -0.538 57.556 58.200 -0.176 0.000 0.882 88 S CB 0.555 63.696 63.200 -0.097 0.000 1.015 88 S HN 0.225 nan 8.310 nan 0.000 0.469 89 D N 2.774 123.051 120.400 -0.206 0.000 8.243 89 D HA -0.149 4.491 4.640 -0.000 0.000 0.131 89 D C -0.677 175.507 176.300 -0.194 0.000 1.185 89 D CA 1.014 54.959 54.000 -0.092 0.000 0.889 89 D CB -0.569 40.291 40.800 0.099 0.000 1.714 89 D HN 0.458 nan 8.370 nan 0.000 0.978 90 Y N 0.598 120.848 120.300 -0.083 0.000 2.330 90 Y HA 0.018 4.568 4.550 -0.000 0.000 0.341 90 Y C 1.969 177.768 175.900 -0.168 0.000 1.278 90 Y CA -1.265 56.748 58.100 -0.145 0.000 1.453 90 Y CB 0.277 38.720 38.460 -0.029 0.000 1.342 90 Y HN 0.169 nan 8.280 nan 0.000 0.590 91 F N -0.378 119.491 119.950 -0.134 0.000 2.053 91 F HA -0.263 4.264 4.527 -0.000 0.000 0.295 91 F C -0.871 175.016 175.800 0.144 0.000 1.102 91 F CA 1.042 59.077 58.000 0.058 0.000 1.225 91 F CB -2.483 36.596 39.000 0.131 0.000 0.961 91 F HN 0.396 nan 8.300 nan 0.000 0.495 92 P HA -0.221 nan 4.420 nan 0.000 0.250 92 P C -0.642 176.738 177.300 0.134 0.000 1.063 92 P CA 1.057 64.253 63.100 0.160 0.000 0.754 92 P CB -0.254 31.517 31.700 0.119 0.000 0.628 93 K N 1.459 121.914 120.400 0.092 0.000 5.023 93 K HA -0.098 4.222 4.320 -0.000 0.000 0.618 93 K C -1.063 175.490 176.600 -0.078 0.000 1.240 93 K CA -0.070 56.227 56.287 0.018 0.000 1.409 93 K CB -1.031 31.489 32.500 0.033 0.000 1.928 93 K HN 0.359 nan 8.250 nan 0.000 0.372 94 P HA -0.220 nan 4.420 nan 0.000 0.219 94 P C -0.130 176.816 177.300 -0.590 0.000 1.158 94 P CA 1.685 64.446 63.100 -0.565 0.000 0.895 94 P CB -0.060 31.048 31.700 -0.988 0.000 0.792 95 Y N -1.735 118.573 120.300 0.013 0.000 2.391 95 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 95 Y C -1.332 174.573 175.900 0.008 0.000 0.965 95 Y CA -2.231 55.873 58.100 0.006 0.000 1.067 95 Y CB 1.352 39.809 38.460 -0.004 0.000 1.199 95 Y HN -0.148 nan 8.280 nan 0.000 0.450 96 P HA 0.020 nan 4.420 nan 0.000 0.222 96 P C -0.600 176.748 177.300 0.081 0.000 1.157 96 P CA 0.678 63.832 63.100 0.090 0.000 0.816 96 P CB 0.673 32.411 31.700 0.064 0.000 0.813 97 N N 0.202 118.955 118.700 0.088 0.000 2.443 97 N HA 0.211 4.951 4.740 -0.000 0.000 0.295 97 N C -2.054 173.475 175.510 0.032 0.000 1.076 97 N CA -1.833 51.247 53.050 0.049 0.000 0.919 97 N CB 1.689 40.194 38.487 0.029 0.000 1.176 97 N HN -0.151 nan 8.380 nan 0.000 0.487 98 P HA -0.155 nan 4.420 nan 0.000 0.219 98 P C 0.656 177.919 177.300 -0.061 0.000 1.150 98 P CA 1.062 64.153 63.100 -0.016 0.000 0.814 98 P CB 0.234 31.935 31.700 0.002 0.000 0.787 99 E N 0.115 120.288 120.200 -0.044 0.000 2.204 99 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 99 E C 1.877 178.419 176.600 -0.097 0.000 0.989 99 E CA 1.272 57.637 56.400 -0.057 0.000 0.824 99 E CB -1.019 28.664 29.700 -0.028 0.000 0.756 99 E HN 0.193 nan 8.360 nan 0.000 0.477 100 A N 1.860 124.622 122.820 -0.097 0.000 2.014 100 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 100 A C 2.466 179.790 177.584 -0.434 0.000 1.163 100 A CA 1.330 53.292 52.037 -0.126 0.000 0.652 100 A CB -0.439 18.570 19.000 0.015 0.000 0.808 100 A HN 0.313 nan 8.150 nan 0.000 0.449 101 A N 0.227 122.667 122.820 -0.634 0.000 1.933 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 101 A C 2.242 179.482 177.584 -0.573 0.000 1.175 101 A CA 1.595 52.990 52.037 -1.069 0.000 0.628 101 A CB -0.376 18.271 19.000 -0.588 0.000 0.814 101 A HN 0.576 nan 8.150 nan 0.000 0.444 102 R N -0.753 119.566 120.500 -0.301 0.000 2.075 102 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 102 R C 2.306 178.533 176.300 -0.122 0.000 1.114 102 R CA 1.025 57.029 56.100 -0.160 0.000 0.972 102 R CB -0.349 29.896 30.300 -0.092 0.000 0.869 102 R HN 0.451 nan 8.270 nan 0.000 0.437 103 A N 1.029 123.776 122.820 -0.121 0.000 2.167 103 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 103 A C 2.126 179.683 177.584 -0.045 0.000 1.151 103 A CA 1.095 53.094 52.037 -0.063 0.000 0.735 103 A CB -0.295 18.680 19.000 -0.041 0.000 0.802 103 A HN 0.360 nan 8.150 nan 0.000 0.467 104 A N 0.591 123.361 122.820 -0.084 0.000 1.825 104 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 104 A C 1.375 178.947 177.584 -0.021 0.000 1.206 104 A CA 1.219 53.244 52.037 -0.020 0.000 0.609 104 A CB -0.378 18.643 19.000 0.036 0.000 0.851 104 A HN 0.450 nan 8.150 nan 0.000 0.445 105 N N 1.318 119.981 118.700 -0.062 0.000 2.920 105 N HA 0.037 4.777 4.740 -0.000 0.000 0.310 105 N C -0.544 174.969 175.510 0.005 0.000 1.384 105 N CA -0.175 52.864 53.050 -0.019 0.000 1.083 105 N CB -0.259 38.206 38.487 -0.036 0.000 1.389 105 N HN 0.375 nan 8.380 nan 0.000 0.521 106 N N 0.522 119.231 118.700 0.016 0.000 2.151 106 N HA -0.173 4.567 4.740 -0.000 0.000 0.265 106 N C 1.366 176.886 175.510 0.017 0.000 1.254 106 N CA 2.023 55.080 53.050 0.011 0.000 0.823 106 N CB 0.579 39.080 38.487 0.023 0.000 1.061 106 N HN 0.604 nan 8.380 nan 0.000 0.472 107 G N 1.551 110.355 108.800 0.007 0.000 2.729 107 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 107 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 107 G C -0.210 174.690 174.900 0.000 0.000 1.252 107 G CA 0.486 45.594 45.100 0.014 0.000 0.751 107 G HN 1.106 nan 8.290 nan 0.000 0.527 108 A N -0.014 122.799 122.820 -0.012 0.000 2.374 108 A HA 0.801 5.121 4.320 -0.000 0.000 0.305 108 A C -0.429 177.141 177.584 -0.023 0.000 1.053 108 A CA -0.503 51.539 52.037 0.008 0.000 0.726 108 A CB 1.263 20.284 19.000 0.035 0.000 1.229 108 A HN 0.906 nan 8.150 nan 0.000 0.431 109 L N 3.498 124.721 121.223 0.001 0.000 2.315 109 L HA 0.323 4.662 4.340 -0.000 0.000 0.283 109 L C -1.933 174.960 176.870 0.038 0.000 1.089 109 L CA -1.378 53.458 54.840 -0.007 0.000 0.833 109 L CB 0.280 42.350 42.059 0.019 0.000 1.170 109 L HN 0.469 nan 8.230 nan 0.000 0.442 110 P HA 0.048 nan 4.420 nan 0.000 0.264 110 P C -2.267 175.077 177.300 0.073 0.000 1.183 110 P CA -0.693 62.391 63.100 -0.026 0.000 0.763 110 P CB -0.260 31.185 31.700 -0.425 0.000 0.807 111 P HA -0.167 nan 4.420 nan 0.000 0.270 111 P C 0.034 177.501 177.300 0.279 0.000 1.181 111 P CA 0.735 64.017 63.100 0.303 0.000 0.767 111 P CB 0.307 32.251 31.700 0.406 0.000 0.799 112 D N 1.175 121.697 120.400 0.203 0.000 2.455 112 D HA -0.016 4.623 4.640 -0.000 0.000 0.241 112 D C 0.853 177.278 176.300 0.208 0.000 1.138 112 D CA 0.095 54.209 54.000 0.190 0.000 0.877 112 D CB 0.794 41.672 40.800 0.131 0.000 1.187 112 D HN 0.122 nan 8.370 nan 0.000 0.451 113 L N 2.975 124.303 121.223 0.175 0.000 2.357 113 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 113 L C 2.542 179.390 176.870 -0.036 0.000 1.075 113 L CA 0.633 55.527 54.840 0.090 0.000 0.830 113 L CB -0.530 41.593 42.059 0.107 0.000 0.996 113 L HN 0.513 nan 8.230 nan 0.000 0.467 114 S N -0.872 114.769 115.700 -0.098 0.000 2.399 114 S HA -0.347 4.123 4.470 -0.000 0.000 0.235 114 S C 1.762 176.163 174.600 -0.332 0.000 1.063 114 S CA 1.928 59.978 58.200 -0.249 0.000 1.070 114 S CB -1.038 62.059 63.200 -0.170 0.000 0.904 114 S HN 0.524 nan 8.310 nan 0.000 0.456 115 Y N 0.006 120.287 120.300 -0.032 0.000 2.524 115 Y HA 0.405 4.955 4.550 -0.000 0.000 0.266 115 Y C 1.752 177.612 175.900 -0.067 0.000 1.180 115 Y CA -0.637 57.419 58.100 -0.074 0.000 1.244 115 Y CB 0.283 38.701 38.460 -0.070 0.000 1.125 115 Y HN 0.212 nan 8.280 nan 0.000 0.524 116 I N -0.573 120.043 120.570 0.077 0.000 2.493 116 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 116 I C 1.776 177.932 176.117 0.065 0.000 1.160 116 I CA 1.227 62.575 61.300 0.080 0.000 1.445 116 I CB -0.355 37.691 38.000 0.075 0.000 1.086 116 I HN 0.072 nan 8.210 nan 0.000 0.433 117 V N 0.387 120.321 119.914 0.033 0.000 2.725 117 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 117 V C 2.337 178.436 176.094 0.008 0.000 1.058 117 V CA 0.907 63.219 62.300 0.021 0.000 1.080 117 V CB -0.484 31.315 31.823 -0.040 0.000 0.713 117 V HN 0.296 nan 8.190 nan 0.000 0.465 118 R N 0.158 120.661 120.500 0.005 0.000 2.307 118 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 118 R C 1.642 177.890 176.300 -0.087 0.000 1.000 118 R CA 0.918 56.995 56.100 -0.037 0.000 1.023 118 R CB -0.024 30.256 30.300 -0.033 0.000 0.908 118 R HN 0.482 nan 8.270 nan 0.000 0.473 119 A N -0.247 122.540 122.820 -0.056 0.000 2.390 119 A HA 0.173 4.493 4.320 -0.000 0.000 0.232 119 A C 1.695 179.204 177.584 -0.124 0.000 1.233 119 A CA -0.066 51.919 52.037 -0.087 0.000 0.907 119 A CB 0.305 19.294 19.000 -0.019 0.000 0.967 119 A HN 0.038 nan 8.150 nan 0.000 0.512 120 R N -0.955 119.472 120.500 -0.121 0.000 2.013 120 R HA 0.463 4.803 4.340 -0.000 0.000 0.198 120 R C -0.711 175.461 176.300 -0.213 0.000 1.407 120 R CA 0.763 56.759 56.100 -0.174 0.000 1.140 120 R CB 0.314 30.531 30.300 -0.138 0.000 1.011 120 R HN 0.564 nan 8.270 nan 0.000 0.472 121 H N -3.327 115.708 119.070 -0.058 0.000 4.620 121 H HA 0.168 4.724 4.556 -0.000 0.000 0.635 121 H C -0.381 174.996 175.328 0.081 0.000 1.853 121 H CA 0.012 56.050 56.048 -0.015 0.000 1.709 121 H CB 0.148 29.881 29.762 -0.050 0.000 3.716 121 H HN 0.586 nan 8.280 nan 0.000 0.560 122 G N 1.702 110.650 108.800 0.248 0.000 2.249 122 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 122 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 122 G C 1.236 176.283 174.900 0.244 0.000 1.036 122 G CA 0.973 46.211 45.100 0.230 0.000 0.824 122 G HN 1.118 nan 8.290 nan 0.000 0.504 123 G N 0.697 109.605 108.800 0.179 0.000 2.421 123 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 123 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 123 G C 1.498 176.523 174.900 0.209 0.000 1.171 123 G CA 1.421 46.618 45.100 0.162 0.000 0.775 123 G HN 0.818 nan 8.290 nan 0.000 0.543 124 E N 0.562 120.857 120.200 0.158 0.000 2.150 124 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 124 E C 1.460 178.302 176.600 0.402 0.000 0.985 124 E CA 1.183 57.670 56.400 0.146 0.000 0.814 124 E CB -0.312 29.276 29.700 -0.186 0.000 0.752 124 E HN 0.259 nan 8.360 nan 0.000 0.466 125 D N 0.690 121.393 120.400 0.506 0.000 2.144 125 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 125 D C 1.760 178.300 176.300 0.400 0.000 0.978 125 D CA 0.925 55.274 54.000 0.581 0.000 0.833 125 D CB -0.467 40.647 40.800 0.523 0.000 0.961 125 D HN 0.269 nan 8.370 nan 0.000 0.470 126 Y N 1.842 122.277 120.300 0.224 0.000 2.165 126 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 126 Y C 2.161 178.120 175.900 0.098 0.000 1.155 126 Y CA 1.270 59.452 58.100 0.135 0.000 1.164 126 Y CB -0.265 38.289 38.460 0.157 0.000 0.978 126 Y HN -0.205 nan 8.280 nan 0.000 0.513 127 V N -0.136 119.887 119.914 0.181 0.000 2.295 127 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 127 V C 2.155 178.263 176.094 0.024 0.000 1.049 127 V CA 2.067 64.413 62.300 0.077 0.000 1.024 127 V CB -1.178 30.747 31.823 0.170 0.000 0.648 127 V HN 0.491 nan 8.190 nan 0.000 0.447 128 F N 1.214 121.183 119.950 0.032 0.000 2.095 128 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 128 F C 2.612 178.258 175.800 -0.255 0.000 1.104 128 F CA 2.050 60.019 58.000 -0.052 0.000 1.232 128 F CB -0.280 38.722 39.000 0.003 0.000 0.987 128 F HN 0.054 nan 8.300 nan 0.000 0.475 129 S N 0.392 115.948 115.700 -0.241 0.000 2.368 129 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 129 S C 1.933 176.142 174.600 -0.653 0.000 1.029 129 S CA 1.297 59.109 58.200 -0.647 0.000 0.988 129 S CB -0.621 61.830 63.200 -1.247 0.000 0.838 129 S HN 0.468 nan 8.310 nan 0.000 0.462 130 L N 1.470 122.354 121.223 -0.566 0.000 2.093 130 L HA 0.003 4.342 4.340 -0.000 0.000 0.208 130 L C 1.857 178.540 176.870 -0.311 0.000 1.085 130 L CA 1.458 56.033 54.840 -0.441 0.000 0.755 130 L CB -0.331 41.398 42.059 -0.550 0.000 0.904 130 L HN 0.258 nan 8.230 nan 0.000 0.435 131 L N -1.173 119.917 121.223 -0.221 0.000 2.027 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 131 L C 2.478 179.295 176.870 -0.087 0.000 1.074 131 L CA 1.777 56.571 54.840 -0.078 0.000 0.745 131 L CB -1.087 40.889 42.059 -0.139 0.000 0.898 131 L HN 0.208 nan 8.230 nan 0.000 0.433 132 T N -0.801 113.547 114.554 -0.343 0.000 2.812 132 T HA -0.041 4.309 4.350 -0.000 0.000 0.264 132 T C 1.442 176.106 174.700 -0.060 0.000 1.042 132 T CA 1.353 63.257 62.100 -0.328 0.000 1.140 132 T CB -0.132 68.313 68.868 -0.705 0.000 0.870 132 T HN 0.503 nan 8.240 nan 0.000 0.445 133 G N -0.634 108.167 108.800 0.002 0.000 3.337 133 G HA2 0.185 4.145 3.960 -0.000 0.000 0.246 133 G HA3 0.185 4.145 3.960 -0.000 0.000 0.246 133 G C -0.128 174.872 174.900 0.167 0.000 1.131 133 G CA -0.494 44.716 45.100 0.182 0.000 0.773 133 G HN 0.471 nan 8.290 nan 0.000 0.544 134 Y N 0.772 121.123 120.300 0.084 0.000 2.981 134 Y HA 0.005 4.555 4.550 -0.000 0.000 0.359 134 Y C 1.586 177.558 175.900 0.120 0.000 1.271 134 Y CA 0.526 58.678 58.100 0.087 0.000 1.617 134 Y CB 0.069 38.557 38.460 0.045 0.000 1.154 134 Y HN 0.454 nan 8.280 nan 0.000 0.570 135 C N 0.827 120.345 119.300 0.363 0.000 3.127 135 C HA 0.783 5.243 4.460 -0.000 0.000 0.370 135 C C -1.376 173.820 174.990 0.343 0.000 3.214 135 C CA -1.053 58.141 59.018 0.294 0.000 1.228 135 C CB 1.442 29.311 27.740 0.215 0.000 3.625 135 C HN 0.634 nan 8.230 nan 0.000 0.433 136 E N 1.380 121.696 120.200 0.192 0.000 2.234 136 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 136 E C -2.950 173.503 176.600 -0.246 0.000 0.877 136 E CA -1.285 55.126 56.400 0.019 0.000 0.758 136 E CB 1.208 30.913 29.700 0.008 0.000 1.170 136 E HN 0.527 nan 8.360 nan 0.000 0.415 137 P HA 0.086 nan 4.420 nan 0.000 0.264 137 P C -2.362 174.630 177.300 -0.514 0.000 1.193 137 P CA -0.908 61.624 63.100 -0.947 0.000 0.763 137 P CB -0.296 31.042 31.700 -0.604 0.000 0.810 138 P HA -0.052 nan 4.420 nan 0.000 0.257 138 P C -0.082 177.104 177.300 -0.190 0.000 1.162 138 P CA 0.525 63.490 63.100 -0.225 0.000 0.762 138 P CB -0.498 31.122 31.700 -0.134 0.000 0.753 139 T N 1.747 116.228 114.554 -0.122 0.000 2.418 139 T HA -0.075 4.275 4.350 -0.000 0.000 0.513 139 T C 1.116 175.784 174.700 -0.054 0.000 0.816 139 T CA 0.708 62.764 62.100 -0.072 0.000 3.342 139 T CB -1.858 66.980 68.868 -0.050 0.000 1.249 139 T HN 1.014 nan 8.240 nan 0.000 0.319 140 G N 0.361 109.132 108.800 -0.049 0.000 2.545 140 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.195 140 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.195 140 G C 0.166 175.058 174.900 -0.013 0.000 1.009 140 G CA -0.070 45.016 45.100 -0.024 0.000 0.703 140 G HN 2.059 nan 8.290 nan 0.000 0.479 141 V N 2.500 122.406 119.914 -0.013 0.000 2.421 141 V HA 0.563 4.683 4.120 -0.000 0.000 0.271 141 V C 0.949 177.015 176.094 -0.046 0.000 1.031 141 V CA -0.404 61.892 62.300 -0.007 0.000 1.032 141 V CB 0.144 31.994 31.823 0.044 0.000 1.009 141 V HN 1.394 nan 8.190 nan 0.000 0.477 142 S N 5.911 121.595 115.700 -0.027 0.000 2.573 142 S HA 0.190 4.660 4.470 -0.000 0.000 0.297 142 S C 0.338 174.942 174.600 0.005 0.000 1.280 142 S CA -0.441 57.745 58.200 -0.023 0.000 1.061 142 S CB 0.090 63.284 63.200 -0.011 0.000 0.812 142 S HN 0.826 nan 8.310 nan 0.000 0.500 143 L N 1.535 122.758 121.223 -0.000 0.000 2.491 143 L HA 0.425 4.765 4.340 -0.000 0.000 0.164 143 L C 2.322 179.212 176.870 0.034 0.000 0.979 143 L CA 0.193 55.060 54.840 0.045 0.000 1.124 143 L CB -0.727 41.346 42.059 0.023 0.000 1.685 143 L HN 0.743 nan 8.230 nan 0.000 0.467 144 R N -1.928 118.588 120.500 0.026 0.000 2.142 144 R HA 0.105 4.445 4.340 -0.000 0.000 0.204 144 R C 0.121 176.388 176.300 -0.054 0.000 1.059 144 R CA 0.257 56.354 56.100 -0.004 0.000 1.055 144 R CB 0.256 30.564 30.300 0.012 0.000 0.976 144 R HN 0.682 nan 8.270 nan 0.000 0.483 145 E N -0.564 119.574 120.200 -0.103 0.000 2.328 145 E HA -0.203 4.146 4.350 -0.000 0.000 0.233 145 E C 0.334 176.862 176.600 -0.120 0.000 1.219 145 E CA 0.253 56.510 56.400 -0.240 0.000 0.717 145 E CB -0.890 28.613 29.700 -0.328 0.000 1.210 145 E HN 0.695 nan 8.360 nan 0.000 0.381 146 G N -0.158 108.626 108.800 -0.026 0.000 2.447 146 G HA2 0.049 4.009 3.960 -0.000 0.000 0.211 146 G HA3 0.049 4.009 3.960 -0.000 0.000 0.211 146 G C 0.754 175.729 174.900 0.124 0.000 1.184 146 G CA -0.240 44.891 45.100 0.052 0.000 0.813 146 G HN 0.176 nan 8.290 nan 0.000 0.540 147 L N 2.265 123.541 121.223 0.088 0.000 2.536 147 L HA 0.254 4.594 4.340 -0.000 0.000 0.282 147 L C -0.047 176.903 176.870 0.134 0.000 1.147 147 L CA -0.760 54.152 54.840 0.119 0.000 0.936 147 L CB -0.406 41.706 42.059 0.090 0.000 1.279 147 L HN 0.175 nan 8.230 nan 0.000 0.461 148 Y N 1.833 122.162 120.300 0.048 0.000 2.452 148 Y HA -0.077 4.473 4.550 -0.000 0.000 0.355 148 Y C 0.304 176.304 175.900 0.166 0.000 1.266 148 Y CA 0.274 58.441 58.100 0.111 0.000 1.514 148 Y CB 0.360 38.898 38.460 0.129 0.000 1.363 148 Y HN 0.324 nan 8.280 nan 0.000 0.677 149 F N 2.411 122.504 119.950 0.239 0.000 2.426 149 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 149 F C -0.475 175.405 175.800 0.132 0.000 1.124 149 F CA -0.735 57.348 58.000 0.139 0.000 1.008 149 F CB 0.497 39.554 39.000 0.094 0.000 1.139 149 F HN 0.382 nan 8.300 nan 0.000 0.452 150 N N 7.263 125.679 118.700 -0.474 0.000 2.249 150 N HA 0.369 5.109 4.740 -0.000 0.000 0.296 150 N C -2.407 172.728 175.510 -0.625 0.000 1.051 150 N CA -1.833 50.902 53.050 -0.525 0.000 0.815 150 N CB 3.133 41.263 38.487 -0.595 0.000 1.487 150 N HN 0.232 nan 8.380 nan 0.000 0.475 151 P HA 0.032 nan 4.420 nan 0.000 0.222 151 P C 0.046 177.147 177.300 -0.331 0.000 1.157 151 P CA 0.883 63.745 63.100 -0.396 0.000 0.816 151 P CB 0.144 31.660 31.700 -0.307 0.000 0.813 152 Y N 0.049 120.270 120.300 -0.130 0.000 2.971 152 Y HA 0.339 4.889 4.550 -0.000 0.000 0.384 152 Y C 0.060 176.001 175.900 0.068 0.000 1.166 152 Y CA -0.296 57.770 58.100 -0.058 0.000 1.973 152 Y CB -1.067 37.289 38.460 -0.172 0.000 2.082 152 Y HN -0.154 nan 8.280 nan 0.000 0.420 153 F N 1.908 121.861 119.950 0.004 0.000 2.671 153 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 153 F C -2.606 173.206 175.800 0.020 0.000 1.189 153 F CA -3.324 54.713 58.000 0.062 0.000 0.988 153 F CB 1.589 40.557 39.000 -0.053 0.000 1.258 153 F HN -0.095 nan 8.300 nan 0.000 0.471 154 P HA 0.034 nan 4.420 nan 0.000 0.185 154 P C 0.640 177.726 177.300 -0.356 0.000 0.860 154 P CA 2.219 65.084 63.100 -0.392 0.000 1.176 154 P CB -0.317 31.085 31.700 -0.497 0.000 1.233 155 G N 2.334 111.118 108.800 -0.026 0.000 2.697 155 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.200 155 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.200 155 G C 0.607 175.616 174.900 0.182 0.000 1.106 155 G CA 0.256 45.443 45.100 0.145 0.000 0.748 155 G HN 0.374 nan 8.290 nan 0.000 0.503 156 Q N -1.021 118.929 119.800 0.251 0.000 2.224 156 Q HA -0.219 4.121 4.340 -0.000 0.000 0.189 156 Q C 0.831 176.810 176.000 -0.036 0.000 0.639 156 Q CA 1.888 57.663 55.803 -0.046 0.000 1.436 156 Q CB -1.864 26.716 28.738 -0.264 0.000 1.626 156 Q HN 2.105 nan 8.270 nan 0.000 0.768 157 A N 0.676 123.581 122.820 0.141 0.000 2.252 157 A HA 0.685 5.005 4.320 -0.000 0.000 0.309 157 A C -0.309 177.280 177.584 0.009 0.000 1.285 157 A CA -0.179 51.923 52.037 0.108 0.000 0.900 157 A CB 0.406 19.492 19.000 0.142 0.000 1.157 157 A HN 0.424 nan 8.150 nan 0.000 0.536 158 I N 1.735 122.197 120.570 -0.181 0.000 2.548 158 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 158 I C 0.740 176.761 176.117 -0.159 0.000 1.103 158 I CA -0.301 60.656 61.300 -0.571 0.000 1.049 158 I CB 2.027 39.295 38.000 -1.221 0.000 1.232 158 I HN 0.502 nan 8.210 nan 0.000 0.429 159 G N 6.505 115.247 108.800 -0.097 0.000 2.679 159 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 159 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 159 G C 0.499 175.401 174.900 0.004 0.000 1.137 159 G CA 0.126 45.244 45.100 0.029 0.000 0.787 159 G HN 0.577 nan 8.290 nan 0.000 0.534 160 M N 0.172 119.730 119.600 -0.070 0.000 2.513 160 M HA 0.635 5.115 4.480 -0.000 0.000 0.250 160 M C -0.858 175.236 176.300 -0.343 0.000 1.145 160 M CA -0.310 54.921 55.300 -0.115 0.000 0.948 160 M CB 1.775 34.384 32.600 0.014 0.000 1.405 160 M HN 0.177 nan 8.290 nan 0.000 0.546 161 A N 1.641 124.197 122.820 -0.440 0.000 2.068 161 A HA 0.423 4.743 4.320 -0.000 0.000 0.274 161 A C -2.822 174.448 177.584 -0.523 0.000 0.977 161 A CA -0.855 50.625 52.037 -0.927 0.000 0.824 161 A CB -0.132 18.300 19.000 -0.948 0.000 0.867 161 A HN 0.542 nan 8.150 nan 0.000 0.338 162 P HA 0.311 nan 4.420 nan 0.000 0.257 162 P C -2.425 174.649 177.300 -0.377 0.000 1.737 162 P CA -0.659 61.914 63.100 -0.879 0.000 1.130 162 P CB 0.019 31.041 31.700 -1.129 0.000 1.572 163 P HA 0.275 nan 4.420 nan 0.000 0.211 163 P C 0.205 177.474 177.300 -0.051 0.000 1.833 163 P CA -0.133 62.894 63.100 -0.122 0.000 0.938 163 P CB -0.037 31.609 31.700 -0.089 0.000 1.808 164 I N -2.042 118.514 120.570 -0.023 0.000 4.338 164 I HA 0.144 4.314 4.170 -0.000 0.000 0.329 164 I C 0.844 177.060 176.117 0.165 0.000 1.378 164 I CA -0.046 61.279 61.300 0.041 0.000 1.170 164 I CB -0.029 37.980 38.000 0.016 0.000 1.206 164 I HN 0.051 nan 8.210 nan 0.000 0.432 165 Y N 0.393 120.653 120.300 -0.067 0.000 2.444 165 Y HA 0.258 4.808 4.550 -0.000 0.000 0.252 165 Y C 1.095 176.958 175.900 -0.062 0.000 1.091 165 Y CA -0.363 57.703 58.100 -0.057 0.000 1.276 165 Y CB 0.734 39.169 38.460 -0.042 0.000 1.170 165 Y HN -0.016 nan 8.280 nan 0.000 0.517 166 N N 3.476 122.153 118.700 -0.038 0.000 1.998 166 N HA -0.205 4.535 4.740 -0.000 0.000 0.276 166 N C -0.654 174.789 175.510 -0.112 0.000 1.364 166 N CA 1.067 54.062 53.050 -0.090 0.000 1.034 166 N CB -0.298 38.147 38.487 -0.070 0.000 1.454 166 N HN 0.494 nan 8.380 nan 0.000 0.476 167 E N 2.244 122.333 120.200 -0.186 0.000 2.055 167 E HA 0.198 4.548 4.350 -0.000 0.000 0.274 167 E C -0.328 176.170 176.600 -0.170 0.000 0.949 167 E CA -0.677 55.597 56.400 -0.210 0.000 0.775 167 E CB 0.890 30.382 29.700 -0.348 0.000 1.097 167 E HN 0.136 nan 8.360 nan 0.000 0.404 168 V N 4.226 124.053 119.914 -0.146 0.000 3.083 168 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 168 V C 0.372 176.332 176.094 -0.222 0.000 1.077 168 V CA -0.552 61.654 62.300 -0.156 0.000 1.073 168 V CB 1.152 32.899 31.823 -0.127 0.000 1.081 168 V HN 0.615 nan 8.190 nan 0.000 0.474 169 L N 0.996 122.075 121.223 -0.241 0.000 2.409 169 L HA 0.691 5.031 4.340 -0.000 0.000 0.255 169 L C -0.651 176.081 176.870 -0.230 0.000 1.027 169 L CA -0.299 54.314 54.840 -0.378 0.000 0.834 169 L CB 2.362 44.208 42.059 -0.355 0.000 1.426 169 L HN 0.822 nan 8.230 nan 0.000 0.411 170 E N 2.093 122.176 120.200 -0.195 0.000 2.656 170 E HA 0.111 4.461 4.350 -0.000 0.000 0.395 170 E C -1.216 175.550 176.600 0.277 0.000 1.028 170 E CA -0.024 56.381 56.400 0.009 0.000 0.728 170 E CB 0.363 30.086 29.700 0.038 0.000 1.577 170 E HN 0.625 nan 8.360 nan 0.000 0.384 171 F N 1.877 121.837 119.950 0.017 0.000 2.678 171 F HA 0.082 4.609 4.527 -0.000 0.000 0.305 171 F C 1.376 177.190 175.800 0.023 0.000 1.090 171 F CA 0.605 58.619 58.000 0.024 0.000 1.272 171 F CB 0.510 39.527 39.000 0.028 0.000 1.060 171 F HN 0.594 nan 8.300 nan 0.000 0.576 172 D N -0.163 120.354 120.400 0.196 0.000 2.734 172 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 172 D C -0.626 175.725 176.300 0.085 0.000 1.459 172 D CA 1.606 55.682 54.000 0.128 0.000 1.925 172 D CB -1.549 39.337 40.800 0.143 0.000 1.370 172 D HN 0.318 nan 8.370 nan 0.000 0.511 173 D N 0.238 120.683 120.400 0.074 0.000 2.421 173 D HA 0.543 5.183 4.640 -0.000 0.000 0.254 173 D C 1.045 177.383 176.300 0.062 0.000 1.238 173 D CA -0.332 53.703 54.000 0.058 0.000 0.919 173 D CB 1.255 42.076 40.800 0.035 0.000 1.152 173 D HN 0.749 nan 8.370 nan 0.000 0.552 174 G N 1.078 109.930 108.800 0.086 0.000 3.675 174 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 174 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 174 G C 0.728 175.687 174.900 0.098 0.000 1.086 174 G CA 0.523 45.666 45.100 0.072 0.000 0.894 174 G HN 0.522 nan 8.290 nan 0.000 0.412 175 T N -0.659 113.986 114.554 0.152 0.000 6.729 175 T HA -0.105 4.245 4.350 -0.000 0.000 0.285 175 T C -2.655 172.236 174.700 0.318 0.000 2.156 175 T CA 0.819 63.069 62.100 0.251 0.000 3.677 175 T CB -1.759 67.208 68.868 0.164 0.000 0.934 175 T HN 0.671 nan 8.240 nan 0.000 0.488 176 P HA 0.632 nan 4.420 nan 0.000 0.276 176 P C -0.840 176.580 177.300 0.201 0.000 1.264 176 P CA 0.190 63.384 63.100 0.157 0.000 0.769 176 P CB 0.626 32.392 31.700 0.109 0.000 0.840 177 A N 2.963 125.877 122.820 0.157 0.000 3.257 177 A HA 0.413 4.733 4.320 -0.000 0.000 0.308 177 A C 0.737 178.453 177.584 0.221 0.000 1.175 177 A CA -0.344 51.788 52.037 0.158 0.000 1.018 177 A CB -0.672 18.188 19.000 -0.233 0.000 1.088 177 A HN 0.496 nan 8.150 nan 0.000 0.567 178 T N -2.183 112.487 114.554 0.194 0.000 2.766 178 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 178 T C 1.400 176.062 174.700 -0.062 0.000 1.024 178 T CA -0.407 61.724 62.100 0.052 0.000 1.018 178 T CB 0.601 69.445 68.868 -0.040 0.000 1.002 178 T HN 0.343 nan 8.240 nan 0.000 0.532 179 M N 0.771 120.049 119.600 -0.536 0.000 2.073 179 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 179 M C 2.400 178.628 176.300 -0.119 0.000 1.070 179 M CA 2.075 57.175 55.300 -0.335 0.000 1.103 179 M CB -0.826 31.455 32.600 -0.532 0.000 1.321 179 M HN 0.853 nan 8.290 nan 0.000 0.405 180 S N 0.195 115.828 115.700 -0.112 0.000 2.374 180 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 180 S C 1.752 176.441 174.600 0.147 0.000 1.037 180 S CA 1.281 59.496 58.200 0.025 0.000 1.024 180 S CB -0.391 62.846 63.200 0.061 0.000 0.861 180 S HN 0.504 nan 8.310 nan 0.000 0.456 181 Q N 0.921 120.799 119.800 0.129 0.000 2.020 181 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 181 Q C 2.398 178.558 176.000 0.266 0.000 0.974 181 Q CA 0.938 56.855 55.803 0.189 0.000 0.829 181 Q CB -0.952 27.906 28.738 0.200 0.000 0.894 181 Q HN 0.404 nan 8.270 nan 0.000 0.433 182 V N 1.465 121.590 119.914 0.352 0.000 2.256 182 V HA -0.428 3.692 4.120 -0.000 0.000 0.256 182 V C 2.350 178.590 176.094 0.244 0.000 1.060 182 V CA 2.892 65.390 62.300 0.330 0.000 1.081 182 V CB -1.559 30.407 31.823 0.239 0.000 0.709 182 V HN 0.492 nan 8.190 nan 0.000 0.471 183 A N -0.857 122.071 122.820 0.179 0.000 1.933 183 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 183 A C 2.324 180.183 177.584 0.459 0.000 1.175 183 A CA 2.195 54.324 52.037 0.152 0.000 0.628 183 A CB -0.565 18.299 19.000 -0.226 0.000 0.814 183 A HN 0.630 nan 8.150 nan 0.000 0.444 184 K N -0.361 120.375 120.400 0.561 0.000 2.032 184 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 184 K C 1.276 178.117 176.600 0.401 0.000 1.048 184 K CA 1.925 58.529 56.287 0.529 0.000 0.927 184 K CB -0.260 32.411 32.500 0.285 0.000 0.712 184 K HN 0.368 nan 8.250 nan 0.000 0.441 185 D N 0.302 120.854 120.400 0.255 0.000 2.117 185 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 185 D C 1.986 178.403 176.300 0.196 0.000 0.982 185 D CA 1.389 55.480 54.000 0.151 0.000 0.828 185 D CB -0.241 40.571 40.800 0.020 0.000 0.967 185 D HN 0.134 nan 8.370 nan 0.000 0.464 186 V N 0.558 120.612 119.914 0.233 0.000 2.255 186 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 186 V C 2.685 178.935 176.094 0.260 0.000 1.051 186 V CA 1.585 64.042 62.300 0.262 0.000 1.018 186 V CB -1.281 30.675 31.823 0.223 0.000 0.641 186 V HN 0.249 nan 8.190 nan 0.000 0.445 187 C N 0.593 120.018 119.300 0.209 0.000 2.446 187 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 187 C C 3.062 177.975 174.990 -0.128 0.000 1.275 187 C CA 1.488 60.532 59.018 0.043 0.000 1.727 187 C CB -1.514 26.263 27.740 0.062 0.000 2.010 187 C HN 0.650 nan 8.230 nan 0.000 0.486 188 T N 1.065 115.584 114.554 -0.058 0.000 2.881 188 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 188 T C 1.424 176.079 174.700 -0.075 0.000 1.068 188 T CA 1.514 63.542 62.100 -0.121 0.000 1.131 188 T CB -0.395 68.490 68.868 0.028 0.000 0.871 188 T HN 0.630 nan 8.240 nan 0.000 0.479 189 F N 1.074 120.979 119.950 -0.075 0.000 2.187 189 F HA 0.204 4.731 4.527 -0.000 0.000 0.295 189 F C 1.841 177.665 175.800 0.041 0.000 1.091 189 F CA 0.704 58.700 58.000 -0.008 0.000 1.308 189 F CB -0.314 38.726 39.000 0.067 0.000 1.030 189 F HN 0.001 nan 8.300 nan 0.000 0.487 190 L N 0.174 121.346 121.223 -0.086 0.000 2.217 190 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 190 L C 2.581 179.288 176.870 -0.272 0.000 1.107 190 L CA 0.829 55.520 54.840 -0.248 0.000 0.783 190 L CB -0.408 41.635 42.059 -0.027 0.000 0.919 190 L HN 0.101 nan 8.230 nan 0.000 0.442 191 R N -0.450 119.896 120.500 -0.257 0.000 2.083 191 R HA -0.289 4.051 4.340 -0.000 0.000 0.237 191 R C 2.038 178.168 176.300 -0.283 0.000 1.137 191 R CA 2.303 58.234 56.100 -0.282 0.000 0.951 191 R CB -0.854 29.196 30.300 -0.416 0.000 0.851 191 R HN 0.501 nan 8.270 nan 0.000 0.434 192 W N 0.225 121.234 121.300 -0.484 0.000 2.402 192 W HA -0.008 4.652 4.660 -0.000 0.000 0.286 192 W C 1.782 178.030 176.519 -0.452 0.000 1.221 192 W CA 1.665 58.748 57.345 -0.437 0.000 1.257 192 W CB -0.259 28.952 29.460 -0.416 0.000 1.120 192 W HN 0.219 nan 8.180 nan 0.000 0.551 193 A N 0.283 122.756 122.820 -0.579 0.000 2.016 193 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 193 A C 2.021 179.221 177.584 -0.639 0.000 1.162 193 A CA 1.571 53.161 52.037 -0.745 0.000 0.662 193 A CB -1.193 17.348 19.000 -0.765 0.000 0.812 193 A HN 0.327 nan 8.150 nan 0.000 0.450 194 A N -1.245 121.317 122.820 -0.429 0.000 1.968 194 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 194 A C 1.157 178.633 177.584 -0.181 0.000 1.169 194 A CA 1.374 53.281 52.037 -0.216 0.000 0.638 194 A CB -0.035 18.928 19.000 -0.063 0.000 0.812 194 A HN 0.463 nan 8.150 nan 0.000 0.446 195 E N -1.315 118.690 120.200 -0.325 0.000 2.956 195 E HA 0.150 4.500 4.350 -0.000 0.000 0.353 195 E C -2.470 173.926 176.600 -0.341 0.000 1.131 195 E CA -1.047 55.215 56.400 -0.229 0.000 0.851 195 E CB 0.961 30.611 29.700 -0.084 0.000 1.500 195 E HN 0.181 nan 8.360 nan 0.000 0.384 196 P HA -0.154 nan 4.420 nan 0.000 0.221 196 P C 1.271 178.477 177.300 -0.156 0.000 1.150 196 P CA 0.702 63.390 63.100 -0.687 0.000 0.800 196 P CB 0.201 31.376 31.700 -0.875 0.000 0.787 197 E N -0.104 120.036 120.200 -0.099 0.000 2.204 197 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 197 E C 1.680 178.333 176.600 0.088 0.000 0.989 197 E CA 0.888 57.300 56.400 0.019 0.000 0.824 197 E CB -1.454 28.233 29.700 -0.020 0.000 0.756 197 E HN 0.341 nan 8.360 nan 0.000 0.477 198 H N 1.936 120.993 119.070 -0.020 0.000 1.682 198 H HA -0.277 4.279 4.556 -0.000 0.000 0.142 198 H C 1.169 176.535 175.328 0.064 0.000 1.197 198 H CA 3.007 59.061 56.048 0.010 0.000 1.770 198 H CB -0.370 29.387 29.762 -0.008 0.000 2.113 198 H HN 0.256 nan 8.280 nan 0.000 0.894 199 D N -1.005 119.533 120.400 0.230 0.000 2.077 199 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 199 D C 2.335 178.722 176.300 0.145 0.000 0.986 199 D CA 1.216 55.341 54.000 0.209 0.000 0.829 199 D CB -0.830 40.145 40.800 0.291 0.000 0.983 199 D HN 0.575 nan 8.370 nan 0.000 0.453 200 H N 0.569 119.664 119.070 0.042 0.000 2.292 200 H HA -0.210 4.346 4.556 -0.000 0.000 0.292 200 H C 2.338 177.651 175.328 -0.026 0.000 1.100 200 H CA 1.720 57.773 56.048 0.008 0.000 1.238 200 H CB 0.227 29.996 29.762 0.012 0.000 1.355 200 H HN -0.022 nan 8.280 nan 0.000 0.484 201 R N 1.263 121.753 120.500 -0.016 0.000 2.096 201 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 201 R C 1.982 178.216 176.300 -0.110 0.000 1.139 201 R CA 2.169 58.200 56.100 -0.115 0.000 0.952 201 R CB -0.223 30.012 30.300 -0.108 0.000 0.854 201 R HN 0.331 nan 8.270 nan 0.000 0.436 202 K N -0.063 120.268 120.400 -0.115 0.000 2.217 202 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 202 K C 2.350 178.928 176.600 -0.036 0.000 1.051 202 K CA 0.875 57.104 56.287 -0.096 0.000 0.952 202 K CB -0.119 32.295 32.500 -0.144 0.000 0.736 202 K HN 0.210 nan 8.250 nan 0.000 0.453 203 R N 0.882 121.385 120.500 0.004 0.000 2.075 203 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 203 R C 2.133 178.439 176.300 0.010 0.000 1.126 203 R CA 1.288 57.412 56.100 0.039 0.000 0.963 203 R CB -0.057 30.312 30.300 0.115 0.000 0.858 203 R HN 0.133 nan 8.270 nan 0.000 0.435 204 M N -0.621 118.956 119.600 -0.038 0.000 2.086 204 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 204 M C 2.189 178.455 176.300 -0.058 0.000 1.067 204 M CA 1.988 57.241 55.300 -0.077 0.000 1.116 204 M CB -0.257 32.239 32.600 -0.173 0.000 1.348 204 M HN 0.370 nan 8.290 nan 0.000 0.407 205 G N -0.053 108.711 108.800 -0.060 0.000 2.432 205 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 205 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 205 G C 1.401 176.281 174.900 -0.032 0.000 1.135 205 G CA 0.728 45.799 45.100 -0.049 0.000 0.767 205 G HN 0.401 nan 8.290 nan 0.000 0.550 206 L N 0.484 121.693 121.223 -0.023 0.000 1.994 206 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 206 L C 2.709 179.572 176.870 -0.011 0.000 1.071 206 L CA 2.105 56.937 54.840 -0.012 0.000 0.745 206 L CB -0.373 41.685 42.059 -0.001 0.000 0.892 206 L HN 0.085 nan 8.230 nan 0.000 0.431 207 K N -0.940 119.453 120.400 -0.011 0.000 2.097 207 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 207 K C 2.136 178.726 176.600 -0.017 0.000 1.049 207 K CA 1.632 57.913 56.287 -0.010 0.000 0.933 207 K CB -0.351 32.145 32.500 -0.007 0.000 0.717 207 K HN 0.405 nan 8.250 nan 0.000 0.442 208 M N 1.444 121.029 119.600 -0.025 0.000 2.065 208 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 208 M C 2.072 178.358 176.300 -0.024 0.000 1.071 208 M CA 1.635 56.919 55.300 -0.028 0.000 1.109 208 M CB -0.526 32.053 32.600 -0.036 0.000 1.313 208 M HN 0.133 nan 8.290 nan 0.000 0.408 209 L N 0.346 121.555 121.223 -0.023 0.000 1.963 209 L HA -0.328 4.012 4.340 -0.000 0.000 0.220 209 L C 2.531 179.390 176.870 -0.018 0.000 1.076 209 L CA 1.688 56.516 54.840 -0.021 0.000 0.772 209 L CB -1.120 40.927 42.059 -0.020 0.000 0.892 209 L HN 0.342 nan 8.230 nan 0.000 0.435 210 L N -1.685 119.530 121.223 -0.014 0.000 2.079 210 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 210 L C 2.656 179.520 176.870 -0.010 0.000 1.081 210 L CA 1.028 55.862 54.840 -0.010 0.000 0.752 210 L CB -0.419 41.636 42.059 -0.006 0.000 0.896 210 L HN 0.328 nan 8.230 nan 0.000 0.433 211 M N -1.403 118.190 119.600 -0.011 0.000 2.062 211 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 211 M C 2.365 178.658 176.300 -0.012 0.000 1.076 211 M CA 1.919 57.213 55.300 -0.010 0.000 1.122 211 M CB -0.796 31.798 32.600 -0.011 0.000 1.312 211 M HN 0.180 nan 8.290 nan 0.000 0.412 212 M N 0.017 119.608 119.600 -0.016 0.000 2.144 212 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 212 M C 1.908 178.194 176.300 -0.023 0.000 1.067 212 M CA 1.824 57.113 55.300 -0.019 0.000 1.095 212 M CB -1.113 31.472 32.600 -0.024 0.000 1.365 212 M HN 0.379 nan 8.290 nan 0.000 0.406 213 G N -1.151 107.636 108.800 -0.022 0.000 2.421 213 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 213 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 213 G C 1.509 176.397 174.900 -0.019 0.000 1.143 213 G CA 0.607 45.692 45.100 -0.025 0.000 0.784 213 G HN 0.456 nan 8.290 nan 0.000 0.541 214 L N -0.154 121.062 121.223 -0.012 0.000 2.109 214 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 214 L C 2.614 179.483 176.870 -0.002 0.000 1.086 214 L CA 0.783 55.620 54.840 -0.006 0.000 0.760 214 L CB -0.005 42.052 42.059 -0.003 0.000 0.910 214 L HN 0.139 nan 8.230 nan 0.000 0.437 215 L N -1.538 119.683 121.223 -0.004 0.000 2.209 215 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 215 L C 2.249 179.124 176.870 0.009 0.000 1.094 215 L CA 0.545 55.387 54.840 0.004 0.000 0.790 215 L CB -0.132 41.928 42.059 0.001 0.000 0.932 215 L HN 0.285 nan 8.230 nan 0.000 0.447 216 L N 0.134 121.352 121.223 -0.008 0.000 2.005 216 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 216 L C -0.211 176.654 176.870 -0.008 0.000 1.072 216 L CA 1.488 56.316 54.840 -0.019 0.000 0.744 216 L CB -1.557 40.467 42.059 -0.058 0.000 0.895 216 L HN 0.194 nan 8.230 nan 0.000 0.433 217 P HA -0.156 nan 4.420 nan 0.000 0.218 217 P C 1.906 179.269 177.300 0.104 0.000 1.149 217 P CA 1.301 64.414 63.100 0.021 0.000 0.817 217 P CB 0.110 31.811 31.700 0.002 0.000 0.785 218 L N -1.218 120.043 121.223 0.064 0.000 2.044 218 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 218 L C 2.340 179.255 176.870 0.075 0.000 1.075 218 L CA 1.276 56.152 54.840 0.059 0.000 0.747 218 L CB -0.900 41.177 42.059 0.030 0.000 0.903 218 L HN -0.135 nan 8.230 nan 0.000 0.435 219 V N -0.668 119.294 119.914 0.079 0.000 2.255 219 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 219 V C 2.223 178.405 176.094 0.146 0.000 1.051 219 V CA 2.109 64.464 62.300 0.091 0.000 1.018 219 V CB -0.740 31.127 31.823 0.073 0.000 0.641 219 V HN 0.401 nan 8.190 nan 0.000 0.445 220 Y N 1.344 121.650 120.300 0.009 0.000 2.114 220 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 220 Y C 2.412 178.330 175.900 0.029 0.000 1.165 220 Y CA 1.951 60.055 58.100 0.007 0.000 1.148 220 Y CB -0.637 37.819 38.460 -0.007 0.000 0.972 220 Y HN 0.164 nan 8.280 nan 0.000 0.504 221 A N 0.194 123.134 122.820 0.198 0.000 1.948 221 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 221 A C 2.334 179.952 177.584 0.056 0.000 1.177 221 A CA 2.210 54.299 52.037 0.088 0.000 0.636 221 A CB -0.841 18.214 19.000 0.092 0.000 0.815 221 A HN 0.643 nan 8.150 nan 0.000 0.449 222 M N -0.740 118.899 119.600 0.064 0.000 2.086 222 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 222 M C 2.282 178.663 176.300 0.135 0.000 1.067 222 M CA 2.219 57.562 55.300 0.072 0.000 1.116 222 M CB -0.284 32.351 32.600 0.059 0.000 1.348 222 M HN 0.552 nan 8.290 nan 0.000 0.407 223 K N -0.097 120.364 120.400 0.101 0.000 2.097 223 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 223 K C 1.944 178.635 176.600 0.152 0.000 1.049 223 K CA 1.248 57.622 56.287 0.144 0.000 0.933 223 K CB -0.167 32.370 32.500 0.063 0.000 0.717 223 K HN 0.001 nan 8.250 nan 0.000 0.442 224 R N 0.426 120.910 120.500 -0.027 0.000 2.083 224 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 224 R C 2.410 178.779 176.300 0.114 0.000 1.137 224 R CA 2.158 58.241 56.100 -0.028 0.000 0.951 224 R CB -1.286 28.925 30.300 -0.149 0.000 0.851 224 R HN 0.732 nan 8.270 nan 0.000 0.434 225 H N 0.454 119.538 119.070 0.024 0.000 2.321 225 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 225 H C 1.971 177.316 175.328 0.028 0.000 1.087 225 H CA 2.229 58.291 56.048 0.024 0.000 1.319 225 H CB 0.101 29.873 29.762 0.017 0.000 1.379 225 H HN 0.001 nan 8.280 nan 0.000 0.501 226 K N -0.295 120.133 120.400 0.046 0.000 2.026 226 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 226 K C 1.619 178.136 176.600 -0.138 0.000 1.048 226 K CA 1.675 57.917 56.287 -0.074 0.000 0.929 226 K CB -0.296 32.238 32.500 0.057 0.000 0.713 226 K HN 0.396 nan 8.250 nan 0.000 0.439 227 W N 0.550 121.800 121.300 -0.083 0.000 2.825 227 W HA -0.035 4.625 4.660 -0.000 0.000 0.243 227 W C 2.218 178.687 176.519 -0.083 0.000 1.293 227 W CA 1.078 58.376 57.345 -0.078 0.000 1.403 227 W CB -0.256 29.157 29.460 -0.078 0.000 1.134 227 W HN 0.157 nan 8.180 nan 0.000 0.666 228 S N -1.032 114.695 115.700 0.045 0.000 2.423 228 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 228 S C 1.788 176.366 174.600 -0.036 0.000 1.014 228 S CA 1.352 59.558 58.200 0.011 0.000 0.965 228 S CB -0.794 62.394 63.200 -0.019 0.000 0.785 228 S HN 0.033 nan 8.310 nan 0.000 0.495 229 V N 2.374 122.227 119.914 -0.102 0.000 2.287 229 V HA -0.150 3.969 4.120 -0.000 0.000 0.248 229 V C 2.620 178.661 176.094 -0.088 0.000 1.053 229 V CA 2.000 64.232 62.300 -0.113 0.000 1.027 229 V CB -0.817 30.910 31.823 -0.161 0.000 0.646 229 V HN 0.513 nan 8.190 nan 0.000 0.447 230 L N -0.448 120.710 121.223 -0.108 0.000 1.994 230 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 230 L C 2.654 179.540 176.870 0.027 0.000 1.071 230 L CA 1.487 56.294 54.840 -0.054 0.000 0.745 230 L CB -0.829 41.169 42.059 -0.101 0.000 0.892 230 L HN 0.265 nan 8.230 nan 0.000 0.431 231 K N 0.325 120.768 120.400 0.072 0.000 2.280 231 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 231 K C 1.919 178.541 176.600 0.037 0.000 1.047 231 K CA 1.517 57.852 56.287 0.078 0.000 0.942 231 K CB -0.267 32.289 32.500 0.093 0.000 0.739 231 K HN 0.448 nan 8.250 nan 0.000 0.457 232 S N 0.595 116.306 115.700 0.018 0.000 2.539 232 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 232 S C 0.586 175.186 174.600 0.000 0.000 0.987 232 S CA -0.739 57.465 58.200 0.008 0.000 0.929 232 S CB -0.195 63.007 63.200 0.003 0.000 0.832 232 S HN 0.284 nan 8.310 nan 0.000 0.492 233 R N 1.635 122.133 120.500 -0.004 0.000 2.480 233 R HA 0.241 4.581 4.340 -0.000 0.000 0.303 233 R C -1.005 175.295 176.300 -0.001 0.000 0.985 233 R CA -0.026 56.068 56.100 -0.009 0.000 1.051 233 R CB 0.025 30.314 30.300 -0.018 0.000 0.935 233 R HN -0.035 nan 8.270 nan 0.000 0.410 234 K N 4.110 124.510 120.400 -0.001 0.000 2.156 234 K HA 0.370 4.690 4.320 -0.000 0.000 0.271 234 K C -0.441 176.163 176.600 0.007 0.000 0.995 234 K CA -0.436 55.854 56.287 0.005 0.000 0.890 234 K CB 1.349 33.853 32.500 0.006 0.000 1.073 234 K HN 0.473 nan 8.250 nan 0.000 0.454 235 L N 1.689 122.919 121.223 0.013 0.000 2.334 235 L HA 0.838 5.178 4.340 -0.000 0.000 0.270 235 L C -0.343 176.548 176.870 0.036 0.000 1.018 235 L CA -1.245 53.607 54.840 0.020 0.000 0.811 235 L CB 1.812 43.880 42.059 0.015 0.000 1.271 235 L HN 0.663 nan 8.230 nan 0.000 0.443 236 A N 1.378 124.230 122.820 0.054 0.000 2.488 236 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 236 A C -2.050 175.622 177.584 0.147 0.000 1.044 236 A CA -0.393 51.691 52.037 0.079 0.000 0.693 236 A CB 1.598 20.627 19.000 0.048 0.000 1.272 236 A HN 0.557 nan 8.150 nan 0.000 0.402 237 Y N 1.629 121.927 120.300 -0.003 0.000 2.341 237 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 237 Y C 0.000 175.898 175.900 -0.003 0.000 0.965 237 Y CA -1.114 56.984 58.100 -0.003 0.000 1.108 237 Y CB 1.499 39.958 38.460 -0.003 0.000 1.180 237 Y HN 0.641 nan 8.280 nan 0.000 0.458 238 R N 6.897 127.307 120.500 -0.151 0.000 2.629 238 R HA 0.300 4.640 4.340 -0.000 0.000 0.277 238 R C -2.600 173.515 176.300 -0.307 0.000 1.637 238 R CA -1.615 54.343 56.100 -0.236 0.000 1.663 238 R CB 0.572 30.825 30.300 -0.078 0.000 1.228 238 R HN 0.523 nan 8.270 nan 0.000 0.632 239 P HA 0.187 nan 4.420 nan 0.000 0.274 239 P C -2.232 174.958 177.300 -0.182 0.000 1.231 239 P CA -0.971 61.928 63.100 -0.336 0.000 0.790 239 P CB 0.221 31.662 31.700 -0.431 0.000 0.951 240 P HA 0.046 nan 4.420 nan 0.000 0.271 240 P C -0.772 176.491 177.300 -0.061 0.000 1.244 240 P CA -0.211 62.851 63.100 -0.064 0.000 0.793 240 P CB 0.485 32.165 31.700 -0.034 0.000 0.984 241 K N 0.000 120.372 120.400 -0.046 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 241 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543