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 1b9c_1_D DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 4 G C 0.000 174.964 174.900 0.107 0.000 0.946 4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 5 E N 1.100 121.345 120.200 0.075 0.000 2.038 5 E HA -0.189 4.155 4.350 -0.011 0.000 0.195 5 E C 2.066 178.765 176.600 0.164 0.000 1.000 5 E CA 1.963 58.434 56.400 0.118 0.000 0.803 5 E CB 0.032 29.744 29.700 0.021 0.000 0.750 5 E HN 0.493 nan 8.360 nan 0.000 0.448 6 E N 0.572 120.811 120.200 0.065 0.000 2.515 6 E HA -0.128 4.215 4.350 -0.011 0.000 0.201 6 E C 1.888 178.479 176.600 -0.014 0.000 1.071 6 E CA 0.470 56.892 56.400 0.037 0.000 0.880 6 E CB -0.516 29.184 29.700 -0.001 0.000 0.828 6 E HN 0.390 nan 8.360 nan 0.000 0.540 7 L N -0.668 120.498 121.223 -0.096 0.000 2.093 7 L HA -0.009 4.325 4.340 -0.011 0.000 0.208 7 L C 1.134 177.854 176.870 -0.250 0.000 1.085 7 L CA 0.819 55.457 54.840 -0.338 0.000 0.755 7 L CB -0.266 41.325 42.059 -0.779 0.000 0.904 7 L HN 0.096 nan 8.230 nan 0.000 0.435 8 F N -0.489 119.512 119.950 0.084 0.000 2.693 8 F HA -0.003 4.517 4.527 -0.011 0.000 0.303 8 F C 2.135 178.021 175.800 0.143 0.000 1.143 8 F CA 0.463 58.546 58.000 0.137 0.000 1.389 8 F CB -0.696 38.336 39.000 0.055 0.000 1.060 8 F HN 0.074 nan 8.300 nan 0.000 0.535 9 T N -3.455 111.230 114.554 0.218 0.000 3.081 9 T HA 0.351 4.694 4.350 -0.011 0.000 0.250 9 T C 1.149 175.953 174.700 0.173 0.000 1.100 9 T CA 0.396 62.603 62.100 0.178 0.000 1.038 9 T CB -0.036 68.899 68.868 0.113 0.000 0.962 9 T HN 0.181 nan 8.240 nan 0.000 0.516 10 G N 0.589 109.494 108.800 0.174 0.000 3.075 10 G HA2 0.575 4.528 3.960 -0.011 0.000 0.253 10 G HA3 0.575 4.528 3.960 -0.011 0.000 0.253 10 G C -1.190 173.831 174.900 0.203 0.000 1.353 10 G CA -0.736 44.460 45.100 0.161 0.000 1.051 10 G HN 0.197 nan 8.290 nan 0.000 0.553 11 V N 0.472 120.473 119.914 0.146 0.000 2.432 11 V HA 0.329 4.442 4.120 -0.011 0.000 0.271 11 V C -0.131 176.034 176.094 0.119 0.000 1.046 11 V CA -0.331 62.042 62.300 0.121 0.000 0.945 11 V CB 1.051 32.904 31.823 0.050 0.000 0.992 11 V HN 0.361 nan 8.190 nan 0.000 0.471 12 V N 8.560 128.579 119.914 0.175 0.000 2.370 12 V HA 0.330 4.443 4.120 -0.011 0.000 0.283 12 V C -2.294 173.833 176.094 0.054 0.000 1.023 12 V CA -2.144 60.270 62.300 0.191 0.000 0.857 12 V CB 1.705 33.798 31.823 0.450 0.000 0.985 12 V HN 0.733 nan 8.190 nan 0.000 0.443 13 P HA 0.250 nan 4.420 nan 0.000 0.267 13 P C -0.544 176.712 177.300 -0.073 0.000 1.205 13 P CA 0.384 63.452 63.100 -0.054 0.000 0.765 13 P CB 0.470 32.148 31.700 -0.037 0.000 0.828 14 I N 3.092 123.596 120.570 -0.110 0.000 2.797 14 I HA 0.533 4.697 4.170 -0.011 0.000 0.307 14 I C -0.543 175.520 176.117 -0.091 0.000 1.033 14 I CA -1.040 60.208 61.300 -0.088 0.000 1.071 14 I CB 1.851 39.777 38.000 -0.124 0.000 1.255 14 I HN 0.128 nan 8.210 nan 0.000 0.445 15 L N 4.678 125.869 121.223 -0.053 0.000 2.562 15 L HA 0.524 4.857 4.340 -0.011 0.000 0.266 15 L C -1.266 175.610 176.870 0.010 0.000 0.949 15 L CA -0.422 54.394 54.840 -0.040 0.000 0.879 15 L CB 1.881 43.918 42.059 -0.036 0.000 1.278 15 L HN 0.269 nan 8.230 nan 0.000 0.404 16 V N 4.239 124.177 119.914 0.039 0.000 2.604 16 V HA 0.666 4.780 4.120 -0.011 0.000 0.305 16 V C -0.502 175.657 176.094 0.109 0.000 1.043 16 V CA -0.702 61.674 62.300 0.127 0.000 0.888 16 V CB 2.312 34.303 31.823 0.279 0.000 0.995 16 V HN 0.674 nan 8.190 nan 0.000 0.429 17 E N 4.418 124.689 120.200 0.118 0.000 2.260 17 E HA 0.461 4.805 4.350 -0.011 0.000 0.266 17 E C -1.709 174.965 176.600 0.123 0.000 0.887 17 E CA -0.662 55.797 56.400 0.099 0.000 0.777 17 E CB 3.048 32.786 29.700 0.063 0.000 1.205 17 E HN 0.366 nan 8.360 nan 0.000 0.414 18 L N 2.417 123.726 121.223 0.143 0.000 2.354 18 L HA 0.598 4.931 4.340 -0.011 0.000 0.269 18 L C -1.298 175.581 176.870 0.015 0.000 1.005 18 L CA -0.386 54.533 54.840 0.131 0.000 0.819 18 L CB 1.783 44.039 42.059 0.329 0.000 1.311 18 L HN 0.419 nan 8.230 nan 0.000 0.423 19 D N 3.027 123.362 120.400 -0.109 0.000 2.649 19 D HA 0.737 5.370 4.640 -0.011 0.000 0.249 19 D C -0.201 175.827 176.300 -0.452 0.000 1.112 19 D CA -0.027 53.834 54.000 -0.232 0.000 0.850 19 D CB 2.405 43.122 40.800 -0.138 0.000 1.399 19 D HN 0.829 nan 8.370 nan 0.000 0.503 20 G N 0.246 108.491 108.800 -0.925 0.000 2.766 20 G HA2 0.571 4.524 3.960 -0.011 0.000 0.288 20 G HA3 0.571 4.524 3.960 -0.011 0.000 0.288 20 G C -1.644 172.796 174.900 -0.766 0.000 1.408 20 G CA -0.499 43.979 45.100 -1.036 0.000 0.852 20 G HN 0.350 nan 8.290 nan 0.000 0.487 21 D N -0.575 119.604 120.400 -0.369 0.000 2.548 21 D HA 0.313 4.946 4.640 -0.011 0.000 0.214 21 D C -1.556 174.790 176.300 0.077 0.000 1.345 21 D CA -0.136 53.822 54.000 -0.071 0.000 0.945 21 D CB 2.043 42.802 40.800 -0.068 0.000 1.499 21 D HN 0.197 nan 8.370 nan 0.000 0.579 22 V N 4.249 124.301 119.914 0.230 0.000 2.378 22 V HA 0.278 4.391 4.120 -0.011 0.000 0.288 22 V C 0.659 176.922 176.094 0.281 0.000 1.016 22 V CA -0.586 61.874 62.300 0.266 0.000 0.840 22 V CB 1.256 33.176 31.823 0.162 0.000 0.994 22 V HN 0.715 nan 8.190 nan 0.000 0.431 23 N N 3.827 122.689 118.700 0.271 0.000 2.678 23 N HA -0.238 4.496 4.740 -0.011 0.000 0.250 23 N C 1.095 176.559 175.510 -0.077 0.000 1.136 23 N CA 2.127 55.286 53.050 0.181 0.000 0.757 23 N CB -0.936 37.736 38.487 0.309 0.000 1.135 23 N HN 1.390 nan 8.380 nan 0.000 0.565 24 G N -2.362 106.367 108.800 -0.118 0.000 2.278 24 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.210 24 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.210 24 G C -0.296 174.437 174.900 -0.278 0.000 1.000 24 G CA -0.000 44.954 45.100 -0.243 0.000 0.635 24 G HN 0.630 nan 8.290 nan 0.000 0.495 25 H N 2.437 121.555 119.070 0.081 0.000 3.089 25 H HA 0.485 5.034 4.556 -0.011 0.000 0.262 25 H C 0.585 176.025 175.328 0.187 0.000 1.160 25 H CA 0.173 56.284 56.048 0.105 0.000 1.482 25 H CB 0.509 30.320 29.762 0.080 0.000 1.511 25 H HN 0.209 nan 8.280 nan 0.000 0.483 26 K N 3.832 124.340 120.400 0.180 0.000 2.218 26 K HA 0.335 4.648 4.320 -0.011 0.000 0.276 26 K C -0.581 176.175 176.600 0.260 0.000 1.022 26 K CA -0.318 56.032 56.287 0.104 0.000 0.946 26 K CB 0.907 33.417 32.500 0.017 0.000 1.000 26 K HN 0.478 nan 8.250 nan 0.000 0.468 27 F N -2.444 117.500 119.950 -0.010 0.000 2.779 27 F HA 0.598 5.118 4.527 -0.011 0.000 0.316 27 F C -1.135 174.662 175.800 -0.006 0.000 1.164 27 F CA -1.060 56.930 58.000 -0.017 0.000 0.924 27 F CB 1.410 40.377 39.000 -0.055 0.000 1.348 27 F HN 0.249 nan 8.300 nan 0.000 0.467 28 S N 0.678 116.549 115.700 0.284 0.000 2.546 28 S HA 0.706 5.169 4.470 -0.011 0.000 0.272 28 S C -1.388 173.365 174.600 0.254 0.000 1.140 28 S CA -0.576 57.723 58.200 0.166 0.000 0.920 28 S CB 1.794 65.044 63.200 0.083 0.000 1.083 28 S HN 1.361 nan 8.310 nan 0.000 0.476 29 V N 0.784 120.848 119.914 0.250 0.000 2.914 29 V HA 0.925 5.038 4.120 -0.011 0.000 0.314 29 V C -0.836 175.356 176.094 0.164 0.000 1.084 29 V CA -0.332 62.117 62.300 0.249 0.000 0.963 29 V CB 2.202 34.222 31.823 0.329 0.000 1.025 29 V HN 0.756 nan 8.190 nan 0.000 0.432 30 S N 3.060 118.851 115.700 0.151 0.000 2.498 30 S HA 0.820 5.283 4.470 -0.011 0.000 0.317 30 S C 0.061 174.700 174.600 0.065 0.000 1.090 30 S CA -0.042 58.211 58.200 0.088 0.000 1.089 30 S CB 1.247 64.478 63.200 0.051 0.000 0.997 30 S HN 1.431 nan 8.310 nan 0.000 0.470 31 G N 1.993 110.820 108.800 0.045 0.000 2.400 31 G HA2 0.720 4.673 3.960 -0.011 0.000 0.333 31 G HA3 0.720 4.673 3.960 -0.011 0.000 0.333 31 G C -1.045 173.712 174.900 -0.240 0.000 1.143 31 G CA -0.741 44.244 45.100 -0.191 0.000 0.914 31 G HN 0.624 nan 8.290 nan 0.000 0.480 32 E N -0.004 119.974 120.200 -0.370 0.000 2.372 32 E HA 0.781 5.124 4.350 -0.011 0.000 0.279 32 E C 0.002 176.417 176.600 -0.309 0.000 0.946 32 E CA -0.369 55.877 56.400 -0.258 0.000 0.769 32 E CB 1.495 31.096 29.700 -0.165 0.000 1.230 32 E HN 1.171 nan 8.360 nan 0.000 0.442 33 G N 0.975 109.628 108.800 -0.246 0.000 2.539 33 G HA2 0.501 4.454 3.960 -0.011 0.000 0.138 33 G HA3 0.501 4.454 3.960 -0.011 0.000 0.138 33 G C -1.565 173.208 174.900 -0.212 0.000 1.148 33 G CA -0.134 44.822 45.100 -0.239 0.000 1.057 33 G HN 0.914 nan 8.290 nan 0.000 0.511 34 E N -1.165 118.883 120.200 -0.253 0.000 2.375 34 E HA 0.569 4.912 4.350 -0.011 0.000 0.280 34 E C -0.650 175.709 176.600 -0.401 0.000 0.972 34 E CA -0.914 55.325 56.400 -0.268 0.000 0.782 34 E CB 1.809 31.409 29.700 -0.167 0.000 1.229 34 E HN 1.097 nan 8.360 nan 0.000 0.439 35 G N 0.781 109.239 108.800 -0.570 0.000 2.495 35 G HA2 0.481 4.434 3.960 -0.011 0.000 0.318 35 G HA3 0.481 4.434 3.960 -0.011 0.000 0.318 35 G C -1.431 173.362 174.900 -0.179 0.000 1.257 35 G CA -0.429 44.117 45.100 -0.924 0.000 0.962 35 G HN 0.443 nan 8.290 nan 0.000 0.483 36 D N 1.501 121.930 120.400 0.049 0.000 2.389 36 D HA 0.434 5.067 4.640 -0.011 0.000 0.256 36 D C 1.082 177.619 176.300 0.394 0.000 1.239 36 D CA -0.234 53.932 54.000 0.277 0.000 0.925 36 D CB 1.521 42.444 40.800 0.206 0.000 1.145 36 D HN 0.343 nan 8.370 nan 0.000 0.542 37 A N 2.407 125.535 122.820 0.513 0.000 2.015 37 A HA -0.110 4.203 4.320 -0.011 0.000 0.219 37 A C 1.971 179.709 177.584 0.258 0.000 1.163 37 A CA 1.499 53.769 52.037 0.389 0.000 0.646 37 A CB -0.267 18.939 19.000 0.344 0.000 0.806 37 A HN 0.544 nan 8.150 nan 0.000 0.448 38 T N -1.169 113.533 114.554 0.247 0.000 2.720 38 T HA -0.185 4.158 4.350 -0.011 0.000 0.268 38 T C 1.611 176.265 174.700 -0.077 0.000 1.037 38 T CA 2.005 64.159 62.100 0.090 0.000 1.144 38 T CB -0.409 68.521 68.868 0.104 0.000 0.864 38 T HN 0.631 nan 8.240 nan 0.000 0.444 39 Y N 0.433 120.821 120.300 0.147 0.000 2.397 39 Y HA 0.315 4.857 4.550 -0.015 0.000 0.292 39 Y C 2.051 178.064 175.900 0.189 0.000 1.115 39 Y CA 0.287 58.486 58.100 0.164 0.000 1.208 39 Y CB -0.102 38.468 38.460 0.183 0.000 1.046 39 Y HN 0.340 nan 8.280 nan 0.000 0.552 40 G N 1.060 110.035 108.800 0.291 0.000 2.171 40 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.238 40 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.238 40 G C -0.175 174.830 174.900 0.174 0.000 1.039 40 G CA 0.248 45.481 45.100 0.222 0.000 0.759 40 G HN 0.457 nan 8.290 nan 0.000 0.501 41 K N -0.404 120.060 120.400 0.107 0.000 2.324 41 K HA 0.834 5.148 4.320 -0.011 0.000 0.253 41 K C -0.458 175.983 176.600 -0.266 0.000 0.932 41 K CA -1.270 54.872 56.287 -0.241 0.000 0.799 41 K CB 2.102 34.386 32.500 -0.360 0.000 1.154 41 K HN 0.126 nan 8.250 nan 0.000 0.425 42 L N 2.105 123.104 121.223 -0.374 0.000 2.322 42 L HA 0.370 4.703 4.340 -0.011 0.000 0.281 42 L C -0.478 176.193 176.870 -0.331 0.000 1.014 42 L CA -0.727 53.904 54.840 -0.348 0.000 0.815 42 L CB 2.246 44.151 42.059 -0.256 0.000 1.247 42 L HN 0.752 nan 8.230 nan 0.000 0.421 43 T N 4.781 119.155 114.554 -0.300 0.000 3.053 43 T HA 0.559 4.902 4.350 -0.011 0.000 0.363 43 T C -0.335 174.200 174.700 -0.275 0.000 1.239 43 T CA -0.235 61.715 62.100 -0.251 0.000 1.071 43 T CB -0.079 68.661 68.868 -0.214 0.000 1.089 43 T HN 0.244 nan 8.240 nan 0.000 0.527 44 L N 2.818 123.864 121.223 -0.296 0.000 2.346 44 L HA 0.626 4.960 4.340 -0.011 0.000 0.276 44 L C 0.060 176.542 176.870 -0.647 0.000 1.006 44 L CA -0.904 53.643 54.840 -0.487 0.000 0.817 44 L CB 2.094 43.812 42.059 -0.568 0.000 1.272 44 L HN 0.221 nan 8.230 nan 0.000 0.421 45 K N 2.842 122.809 120.400 -0.720 0.000 2.413 45 K HA 0.530 4.844 4.320 -0.011 0.000 0.257 45 K C -1.640 174.495 176.600 -0.776 0.000 0.946 45 K CA -0.528 55.398 56.287 -0.602 0.000 0.823 45 K CB 1.118 33.444 32.500 -0.289 0.000 1.109 45 K HN 0.261 nan 8.250 nan 0.000 0.427 46 F N 4.731 124.535 119.950 -0.242 0.000 2.415 46 F HA 0.414 4.934 4.527 -0.013 0.000 0.348 46 F C 0.321 176.053 175.800 -0.112 0.000 1.119 46 F CA -0.993 56.853 58.000 -0.257 0.000 1.069 46 F CB 0.924 39.665 39.000 -0.432 0.000 1.124 46 F HN 0.171 nan 8.300 nan 0.000 0.472 47 I N 2.755 123.454 120.570 0.215 0.000 2.378 47 I HA 0.137 4.300 4.170 -0.011 0.000 0.291 47 I C -0.272 176.100 176.117 0.426 0.000 0.992 47 I CA -0.856 60.608 61.300 0.274 0.000 1.154 47 I CB 1.405 39.477 38.000 0.121 0.000 1.315 47 I HN 0.613 nan 8.210 nan 0.000 0.448 48 C N 6.637 126.255 119.300 0.531 0.000 2.442 48 C HA 0.213 4.666 4.460 -0.011 0.000 0.362 48 C C 1.899 177.011 174.990 0.203 0.000 1.242 48 C CA -0.122 59.088 59.018 0.320 0.000 1.741 48 C CB -0.831 27.011 27.740 0.170 0.000 2.378 48 C HN 0.969 nan 8.230 nan 0.000 0.549 49 T N 0.717 115.371 114.554 0.167 0.000 3.085 49 T HA -0.079 4.264 4.350 -0.011 0.000 0.263 49 T C 1.171 175.926 174.700 0.093 0.000 1.127 49 T CA 1.337 63.505 62.100 0.114 0.000 1.103 49 T CB -0.421 68.504 68.868 0.096 0.000 0.921 49 T HN 0.840 nan 8.240 nan 0.000 0.510 50 T N -1.598 113.019 114.554 0.105 0.000 3.206 50 T HA 0.608 4.952 4.350 -0.011 0.000 0.253 50 T C 1.396 176.135 174.700 0.065 0.000 1.042 50 T CA 0.099 62.251 62.100 0.086 0.000 0.931 50 T CB -0.273 68.664 68.868 0.116 0.000 1.029 50 T HN 0.775 nan 8.240 nan 0.000 0.564 51 G N 1.619 110.457 108.800 0.063 0.000 3.035 51 G HA2 -0.146 3.807 3.960 -0.011 0.000 0.242 51 G HA3 -0.146 3.807 3.960 -0.011 0.000 0.242 51 G C -0.743 174.181 174.900 0.039 0.000 1.524 51 G CA -0.479 44.648 45.100 0.045 0.000 1.038 51 G HN 0.629 nan 8.290 nan 0.000 0.561 52 K N 0.453 120.846 120.400 -0.012 0.000 2.156 52 K HA 0.740 5.053 4.320 -0.011 0.000 0.254 52 K C -0.177 176.316 176.600 -0.177 0.000 0.950 52 K CA -0.765 55.483 56.287 -0.065 0.000 0.849 52 K CB 1.401 33.846 32.500 -0.091 0.000 1.100 52 K HN 0.432 nan 8.250 nan 0.000 0.434 53 L N 6.336 127.374 121.223 -0.308 0.000 2.278 53 L HA 0.293 4.627 4.340 -0.011 0.000 0.287 53 L C -1.512 175.064 176.870 -0.490 0.000 1.072 53 L CA -1.732 52.746 54.840 -0.604 0.000 0.819 53 L CB 1.374 42.813 42.059 -1.033 0.000 1.176 53 L HN 0.568 nan 8.230 nan 0.000 0.435 54 P HA -0.074 nan 4.420 nan 0.000 0.231 54 P C 0.075 177.179 177.300 -0.327 0.000 1.158 54 P CA 0.746 63.626 63.100 -0.365 0.000 0.763 54 P CB 0.045 31.541 31.700 -0.340 0.000 0.805 55 V N -5.743 113.833 119.914 -0.564 0.000 3.102 55 V HA 0.657 4.770 4.120 -0.011 0.000 0.312 55 V C -3.196 172.469 176.094 -0.714 0.000 1.135 55 V CA -3.452 58.433 62.300 -0.692 0.000 1.022 55 V CB 1.479 32.981 31.823 -0.535 0.000 1.056 55 V HN -0.361 nan 8.190 nan 0.000 0.436 56 P HA 0.228 nan 4.420 nan 0.000 0.276 56 P C -0.080 177.156 177.300 -0.107 0.000 1.243 56 P CA 0.154 63.042 63.100 -0.353 0.000 0.768 56 P CB 0.414 31.932 31.700 -0.303 0.000 0.856 57 W N 4.649 125.962 121.300 0.022 0.000 2.313 57 W HA -0.174 4.480 4.660 -0.010 0.000 0.293 57 W C -0.782 175.787 176.519 0.083 0.000 1.216 57 W CA 1.292 58.702 57.345 0.108 0.000 1.223 57 W CB -2.294 27.332 29.460 0.277 0.000 1.138 57 W HN 0.564 nan 8.180 nan 0.000 0.535 58 P HA -0.204 nan 4.420 nan 0.000 0.216 58 P C 1.688 179.236 177.300 0.415 0.000 1.150 58 P CA 2.945 66.255 63.100 0.351 0.000 0.837 58 P CB -0.454 31.477 31.700 0.386 0.000 0.786 59 T N -3.049 111.591 114.554 0.144 0.000 2.915 59 T HA -0.071 4.273 4.350 -0.011 0.000 0.269 59 T C 1.505 176.444 174.700 0.398 0.000 1.071 59 T CA 0.951 63.218 62.100 0.279 0.000 1.132 59 T CB -1.064 67.853 68.868 0.082 0.000 0.878 59 T HN 0.075 nan 8.240 nan 0.000 0.479 60 L N 0.725 121.999 121.223 0.084 0.000 2.592 60 L HA 0.241 4.575 4.340 -0.011 0.000 0.227 60 L C 2.290 178.806 176.870 -0.590 0.000 1.127 60 L CA -0.134 54.490 54.840 -0.359 0.000 0.884 60 L CB -0.170 41.407 42.059 -0.804 0.000 1.065 60 L HN 0.154 nan 8.230 nan 0.000 0.457 61 V N 0.383 120.197 119.914 -0.167 0.000 2.358 61 V HA -0.254 3.860 4.120 -0.011 0.000 0.246 61 V C 2.697 178.755 176.094 -0.059 0.000 1.047 61 V CA 2.570 64.754 62.300 -0.195 0.000 1.035 61 V CB -0.576 30.927 31.823 -0.533 0.000 0.658 61 V HN 0.660 nan 8.190 nan 0.000 0.452 62 T N -3.873 110.757 114.554 0.127 0.000 3.023 62 T HA -0.132 4.211 4.350 -0.011 0.000 0.266 62 T C 1.730 176.551 174.700 0.201 0.000 1.093 62 T CA 1.558 63.804 62.100 0.244 0.000 1.129 62 T CB -0.361 68.799 68.868 0.487 0.000 0.899 62 T HN 0.415 nan 8.240 nan 0.000 0.491 63 T N 1.491 116.085 114.554 0.066 0.000 2.812 63 T HA 0.209 4.552 4.350 -0.011 0.000 0.264 63 T C 0.417 175.178 174.700 0.102 0.000 1.042 63 T CA 0.466 62.587 62.100 0.035 0.000 1.140 63 T CB -0.330 68.474 68.868 -0.105 0.000 0.870 63 T HN 0.271 nan 8.240 nan 0.000 0.445 69 Q N 0.536 120.339 119.800 0.005 0.000 2.515 69 Q HA -0.150 4.183 4.340 -0.011 0.000 0.215 69 Q C 2.023 177.675 176.000 -0.581 0.000 0.983 69 Q CA 1.855 57.412 55.803 -0.411 0.000 0.905 69 Q CB -0.168 28.028 28.738 -0.904 0.000 0.961 69 Q HN 1.126 nan 8.270 nan 0.000 0.503 70 C N -1.900 117.231 119.300 -0.283 0.000 2.511 70 C HA 0.076 4.529 4.460 -0.011 0.000 0.277 70 C C 1.293 175.825 174.990 -0.764 0.000 1.451 70 C CA -0.479 58.275 59.018 -0.439 0.000 1.735 70 C CB -1.359 26.172 27.740 -0.348 0.000 1.704 70 C HN 0.228 nan 8.230 nan 0.000 0.571 71 F N 1.527 121.371 119.950 -0.177 0.000 2.664 71 F HA 0.275 4.795 4.527 -0.011 0.000 0.303 71 F C 1.440 177.226 175.800 -0.024 0.000 1.092 71 F CA -0.246 57.718 58.000 -0.059 0.000 1.305 71 F CB -0.274 38.749 39.000 0.039 0.000 1.054 71 F HN 0.005 nan 8.300 nan 0.000 0.565 72 S N 1.144 116.887 115.700 0.072 0.000 2.563 72 S HA 0.036 4.500 4.470 -0.011 0.000 0.284 72 S C 0.530 175.218 174.600 0.148 0.000 1.331 72 S CA -0.346 57.897 58.200 0.073 0.000 1.047 72 S CB 0.480 63.718 63.200 0.063 0.000 0.859 72 S HN 0.273 nan 8.310 nan 0.000 0.514 73 R N 1.956 122.498 120.500 0.070 0.000 2.198 73 R HA 0.218 4.551 4.340 -0.011 0.000 0.339 73 R C -1.566 174.727 176.300 -0.013 0.000 1.020 73 R CA -0.290 55.860 56.100 0.084 0.000 0.864 73 R CB 0.221 30.555 30.300 0.056 0.000 1.105 73 R HN 0.573 nan 8.270 nan 0.000 0.463 74 Y N 6.206 126.500 120.300 -0.010 0.000 2.350 74 Y HA 0.249 4.794 4.550 -0.008 0.000 0.340 74 Y C -1.593 174.268 175.900 -0.065 0.000 1.006 74 Y CA -2.380 55.696 58.100 -0.041 0.000 1.166 74 Y CB 1.056 39.497 38.460 -0.031 0.000 1.168 74 Y HN 0.534 nan 8.280 nan 0.000 0.502 75 P HA -0.054 nan 4.420 nan 0.000 0.264 75 P C 0.059 177.332 177.300 -0.045 0.000 1.183 75 P CA 0.259 63.329 63.100 -0.050 0.000 0.763 75 P CB 1.081 32.733 31.700 -0.079 0.000 0.807 76 D N 1.188 121.612 120.400 0.039 0.000 2.242 76 D HA -0.264 4.369 4.640 -0.011 0.000 0.190 76 D C 1.667 178.008 176.300 0.068 0.000 1.012 76 D CA 1.855 55.891 54.000 0.059 0.000 0.875 76 D CB -0.662 40.185 40.800 0.078 0.000 0.922 76 D HN 0.652 nan 8.370 nan 0.000 0.448 77 H N -0.064 119.035 119.070 0.048 0.000 2.567 77 H HA -0.003 4.546 4.556 -0.012 0.000 0.276 77 H C 1.326 176.715 175.328 0.100 0.000 1.016 77 H CA 1.089 57.169 56.048 0.054 0.000 1.186 77 H CB -0.492 29.288 29.762 0.031 0.000 1.351 77 H HN 0.407 nan 8.280 nan 0.000 0.605 78 M N -1.130 118.350 119.600 -0.200 0.000 2.540 78 M HA 0.322 4.795 4.480 -0.011 0.000 0.404 78 M C 0.203 176.613 176.300 0.183 0.000 1.133 78 M CA -0.375 54.932 55.300 0.012 0.000 0.900 78 M CB 0.690 33.129 32.600 -0.269 0.000 1.540 78 M HN -0.185 nan 8.290 nan 0.000 0.539 79 K N 1.337 121.779 120.400 0.070 0.000 2.442 79 K HA -0.100 4.214 4.320 -0.011 0.000 0.198 79 K C 1.850 178.374 176.600 -0.126 0.000 1.044 79 K CA 1.114 57.390 56.287 -0.018 0.000 0.948 79 K CB -0.021 32.475 32.500 -0.005 0.000 0.762 79 K HN 0.634 nan 8.250 nan 0.000 0.472 80 Q N 0.301 120.023 119.800 -0.130 0.000 2.435 80 Q HA -0.118 4.215 4.340 -0.011 0.000 0.207 80 Q C 0.400 176.143 176.000 -0.429 0.000 0.956 80 Q CA 1.232 56.873 55.803 -0.270 0.000 0.917 80 Q CB 0.188 28.747 28.738 -0.298 0.000 0.997 80 Q HN 0.513 nan 8.270 nan 0.000 0.497 81 H N -0.529 118.431 119.070 -0.183 0.000 2.586 81 H HA 0.148 4.698 4.556 -0.011 0.000 0.273 81 H C -0.598 174.527 175.328 -0.338 0.000 0.997 81 H CA -0.058 55.851 56.048 -0.233 0.000 1.177 81 H CB 0.514 30.091 29.762 -0.308 0.000 1.471 81 H HN 0.101 nan 8.280 nan 0.000 0.538 82 D N 0.515 120.594 120.400 -0.536 0.000 2.483 82 D HA -0.061 4.572 4.640 -0.011 0.000 0.220 82 D C 0.929 177.009 176.300 -0.367 0.000 1.173 82 D CA -0.354 53.160 54.000 -0.809 0.000 0.964 82 D CB -0.372 39.722 40.800 -1.178 0.000 1.046 82 D HN 0.189 nan 8.370 nan 0.000 0.517 83 F N 3.481 123.170 119.950 -0.435 0.000 2.095 83 F HA -0.204 4.316 4.527 -0.012 0.000 0.298 83 F C 1.280 176.807 175.800 -0.455 0.000 1.104 83 F CA 1.530 59.246 58.000 -0.472 0.000 1.232 83 F CB -0.286 38.338 39.000 -0.626 0.000 0.987 83 F HN 0.252 nan 8.300 nan 0.000 0.475 84 F N 1.012 120.752 119.950 -0.350 0.000 2.120 84 F HA -0.201 4.320 4.527 -0.010 0.000 0.300 84 F C 2.351 177.956 175.800 -0.325 0.000 1.095 84 F CA 1.921 59.636 58.000 -0.476 0.000 1.249 84 F CB -0.989 37.865 39.000 -0.243 0.000 0.995 84 F HN -0.081 nan 8.300 nan 0.000 0.480 85 K N -0.034 120.265 120.400 -0.169 0.000 2.305 85 K HA -0.027 4.286 4.320 -0.011 0.000 0.199 85 K C 2.196 178.753 176.600 -0.072 0.000 1.047 85 K CA 1.116 57.314 56.287 -0.149 0.000 0.976 85 K CB -0.216 32.128 32.500 -0.260 0.000 0.765 85 K HN 0.317 nan 8.250 nan 0.000 0.474 86 S N 0.962 116.524 115.700 -0.229 0.000 2.414 86 S HA -0.020 4.443 4.470 -0.011 0.000 0.227 86 S C 2.167 176.649 174.600 -0.197 0.000 1.022 86 S CA 0.668 58.749 58.200 -0.199 0.000 0.958 86 S CB -0.092 62.969 63.200 -0.231 0.000 0.797 86 S HN 0.220 nan 8.310 nan 0.000 0.493 87 A N 1.305 123.916 122.820 -0.349 0.000 2.248 87 A HA 0.281 4.594 4.320 -0.011 0.000 0.210 87 A C 0.930 178.526 177.584 0.020 0.000 1.174 87 A CA 0.497 52.401 52.037 -0.222 0.000 0.750 87 A CB -0.549 18.228 19.000 -0.372 0.000 0.780 87 A HN 0.504 nan 8.150 nan 0.000 0.478 88 M N -0.488 119.159 119.600 0.078 0.000 2.409 88 M HA 0.270 4.743 4.480 -0.011 0.000 0.329 88 M C -1.683 174.613 176.300 -0.007 0.000 1.180 88 M CA -2.363 53.023 55.300 0.142 0.000 1.053 88 M CB 0.777 33.592 32.600 0.359 0.000 1.586 88 M HN -0.085 nan 8.290 nan 0.000 0.461 89 P HA -0.043 nan 4.420 nan 0.000 0.225 89 P C 0.505 177.869 177.300 0.107 0.000 1.156 89 P CA 1.168 64.256 63.100 -0.019 0.000 0.787 89 P CB 0.244 31.842 31.700 -0.170 0.000 0.802 90 E N 0.290 120.527 120.200 0.061 0.000 2.153 90 E HA 0.115 4.459 4.350 -0.011 0.000 0.194 90 E C 1.453 178.099 176.600 0.078 0.000 0.988 90 E CA 1.230 57.668 56.400 0.063 0.000 0.811 90 E CB -0.908 28.817 29.700 0.041 0.000 0.746 90 E HN 0.356 nan 8.360 nan 0.000 0.466 91 G N -0.697 108.163 108.800 0.100 0.000 2.627 91 G HA2 -0.116 3.837 3.960 -0.011 0.000 0.214 91 G HA3 -0.116 3.837 3.960 -0.011 0.000 0.214 91 G C -0.758 174.233 174.900 0.151 0.000 1.331 91 G CA -0.416 44.732 45.100 0.080 0.000 0.891 91 G HN 0.289 nan 8.290 nan 0.000 0.539 92 Y N -3.804 116.571 120.300 0.126 0.000 2.677 92 Y HA 0.802 5.345 4.550 -0.012 0.000 0.334 92 Y C -0.348 175.666 175.900 0.189 0.000 1.154 92 Y CA -1.508 56.699 58.100 0.178 0.000 1.070 92 Y CB 1.274 39.899 38.460 0.276 0.000 1.294 92 Y HN 0.796 nan 8.280 nan 0.000 0.475 93 V N 2.145 122.287 119.914 0.379 0.000 2.378 93 V HA 0.334 4.447 4.120 -0.011 0.000 0.288 93 V C -0.732 175.594 176.094 0.386 0.000 1.016 93 V CA -0.558 61.903 62.300 0.268 0.000 0.840 93 V CB 1.215 33.151 31.823 0.188 0.000 0.994 93 V HN 0.811 nan 8.190 nan 0.000 0.431 94 Q N 4.230 124.256 119.800 0.376 0.000 2.278 94 Q HA 0.479 4.812 4.340 -0.011 0.000 0.257 94 Q C -0.727 175.419 176.000 0.243 0.000 0.928 94 Q CA -0.339 55.691 55.803 0.378 0.000 0.932 94 Q CB 1.173 30.175 28.738 0.441 0.000 1.221 94 Q HN 0.754 nan 8.270 nan 0.000 0.434 95 E N 3.917 124.241 120.200 0.206 0.000 2.248 95 E HA 0.535 4.878 4.350 -0.011 0.000 0.267 95 E C -0.978 175.713 176.600 0.152 0.000 0.877 95 E CA -0.820 55.672 56.400 0.153 0.000 0.759 95 E CB 2.229 32.001 29.700 0.119 0.000 1.182 95 E HN 0.475 nan 8.360 nan 0.000 0.418 96 R N 0.743 121.322 120.500 0.133 0.000 2.836 96 R HA 0.533 4.866 4.340 -0.011 0.000 0.269 96 R C -0.971 175.385 176.300 0.094 0.000 1.010 96 R CA -0.894 55.276 56.100 0.117 0.000 0.930 96 R CB 2.411 32.773 30.300 0.104 0.000 1.218 96 R HN 0.361 nan 8.270 nan 0.000 0.473 97 T N 2.308 116.920 114.554 0.096 0.000 2.864 97 T HA 0.426 4.770 4.350 -0.011 0.000 0.310 97 T C 0.071 174.755 174.700 -0.026 0.000 1.040 97 T CA -0.468 61.692 62.100 0.100 0.000 0.977 97 T CB 0.364 69.326 68.868 0.157 0.000 0.976 97 T HN 0.295 nan 8.240 nan 0.000 0.459 98 I N 2.979 123.442 120.570 -0.179 0.000 2.301 98 I HA 0.313 4.476 4.170 -0.011 0.000 0.292 98 I C 0.598 176.457 176.117 -0.429 0.000 1.046 98 I CA -0.366 60.576 61.300 -0.596 0.000 1.282 98 I CB 1.060 38.661 38.000 -0.665 0.000 1.409 98 I HN 0.473 nan 8.210 nan 0.000 0.484 99 S N 7.678 123.124 115.700 -0.424 0.000 2.532 99 S HA 0.462 4.925 4.470 -0.011 0.000 0.318 99 S C -0.467 173.936 174.600 -0.328 0.000 1.083 99 S CA -0.616 57.453 58.200 -0.220 0.000 1.131 99 S CB -0.004 63.219 63.200 0.038 0.000 0.973 99 S HN 0.320 nan 8.310 nan 0.000 0.468 100 F N 4.081 123.946 119.950 -0.142 0.000 2.502 100 F HA 0.264 4.784 4.527 -0.012 0.000 0.371 100 F C 1.122 176.889 175.800 -0.056 0.000 1.083 100 F CA -0.145 57.808 58.000 -0.078 0.000 1.174 100 F CB 0.507 39.488 39.000 -0.032 0.000 1.096 100 F HN 0.444 nan 8.300 nan 0.000 0.545 101 K N 3.536 123.992 120.400 0.093 0.000 2.485 101 K HA -0.075 4.238 4.320 -0.011 0.000 0.277 101 K C 0.329 176.974 176.600 0.074 0.000 0.990 101 K CA 0.207 56.528 56.287 0.057 0.000 0.994 101 K CB 0.296 32.816 32.500 0.034 0.000 0.906 101 K HN 0.707 nan 8.250 nan 0.000 0.488 102 D N 1.211 121.635 120.400 0.041 0.000 3.039 102 D HA -0.230 4.404 4.640 -0.011 0.000 0.222 102 D C -0.190 176.130 176.300 0.033 0.000 1.179 102 D CA 1.453 55.473 54.000 0.032 0.000 0.880 102 D CB -0.391 40.431 40.800 0.037 0.000 1.115 102 D HN 0.691 nan 8.370 nan 0.000 0.416 103 D N -1.850 118.570 120.400 0.034 0.000 3.798 103 D HA 0.540 5.173 4.640 -0.011 0.000 0.296 103 D C 0.769 176.957 176.300 -0.186 0.000 1.489 103 D CA 0.389 54.389 54.000 -0.001 0.000 0.988 103 D CB 0.431 41.296 40.800 0.108 0.000 1.360 103 D HN 0.035 nan 8.370 nan 0.000 0.641 104 G N -0.870 107.569 108.800 -0.603 0.000 2.543 104 G HA2 0.534 4.487 3.960 -0.011 0.000 0.267 104 G HA3 0.534 4.487 3.960 -0.011 0.000 0.267 104 G C -0.830 173.673 174.900 -0.662 0.000 1.406 104 G CA -0.422 43.968 45.100 -1.184 0.000 1.048 104 G HN 0.637 nan 8.290 nan 0.000 0.548 105 N N -2.333 116.023 118.700 -0.572 0.000 2.235 105 N HA 0.455 5.188 4.740 -0.011 0.000 0.293 105 N C -1.665 174.035 175.510 0.317 0.000 1.083 105 N CA -0.797 52.244 53.050 -0.014 0.000 0.801 105 N CB 1.604 40.080 38.487 -0.018 0.000 1.559 105 N HN 0.323 nan 8.380 nan 0.000 0.472 106 Y N 0.406 120.913 120.300 0.346 0.000 2.354 106 Y HA 0.543 5.086 4.550 -0.012 0.000 0.322 106 Y C 0.257 176.220 175.900 0.106 0.000 1.253 106 Y CA -0.929 57.327 58.100 0.260 0.000 1.272 106 Y CB 1.103 39.716 38.460 0.255 0.000 1.255 106 Y HN 0.457 nan 8.280 nan 0.000 0.500 107 K N 0.850 121.398 120.400 0.248 0.000 2.535 107 K HA 0.495 4.808 4.320 -0.011 0.000 0.250 107 K C -0.896 175.768 176.600 0.107 0.000 0.948 107 K CA -0.617 55.752 56.287 0.136 0.000 0.796 107 K CB 2.048 34.606 32.500 0.096 0.000 1.216 107 K HN 0.814 nan 8.250 nan 0.000 0.432 108 T N -0.376 114.236 114.554 0.097 0.000 2.907 108 T HA 0.629 4.973 4.350 -0.011 0.000 0.290 108 T C -0.701 174.049 174.700 0.084 0.000 1.066 108 T CA -0.999 61.147 62.100 0.077 0.000 1.012 108 T CB 2.096 71.017 68.868 0.089 0.000 1.184 108 T HN 0.516 nan 8.240 nan 0.000 0.522 109 R N 0.078 120.624 120.500 0.078 0.000 2.535 109 R HA 0.664 4.998 4.340 -0.011 0.000 0.274 109 R C -1.922 174.431 176.300 0.088 0.000 1.090 109 R CA -0.557 55.595 56.100 0.086 0.000 0.930 109 R CB 1.855 32.193 30.300 0.064 0.000 1.223 109 R HN 1.128 nan 8.270 nan 0.000 0.441 110 A N 3.073 125.960 122.820 0.111 0.000 2.587 110 A HA 0.574 4.888 4.320 -0.011 0.000 0.293 110 A C -1.544 176.091 177.584 0.085 0.000 1.087 110 A CA -0.762 51.335 52.037 0.100 0.000 0.692 110 A CB 2.010 21.087 19.000 0.128 0.000 1.291 110 A HN 0.700 nan 8.150 nan 0.000 0.407 111 E N 0.584 120.811 120.200 0.045 0.000 2.185 111 E HA 0.506 4.850 4.350 -0.011 0.000 0.261 111 E C -1.395 175.167 176.600 -0.064 0.000 0.879 111 E CA -0.652 55.747 56.400 -0.001 0.000 0.756 111 E CB 2.224 31.933 29.700 0.014 0.000 1.152 111 E HN 0.359 nan 8.360 nan 0.000 0.416 112 V N 4.187 123.961 119.914 -0.233 0.000 2.398 112 V HA 0.483 4.596 4.120 -0.011 0.000 0.286 112 V C -0.134 175.782 176.094 -0.297 0.000 1.026 112 V CA -0.477 61.636 62.300 -0.312 0.000 0.868 112 V CB 0.848 32.312 31.823 -0.598 0.000 0.982 112 V HN 0.703 nan 8.190 nan 0.000 0.443 113 K N 3.306 123.639 120.400 -0.113 0.000 2.642 113 K HA 0.579 4.893 4.320 -0.011 0.000 0.290 113 K C -1.600 175.023 176.600 0.038 0.000 1.006 113 K CA -0.920 55.375 56.287 0.013 0.000 0.869 113 K CB 1.208 33.729 32.500 0.035 0.000 1.499 113 K HN 0.189 nan 8.250 nan 0.000 0.403 114 F N 1.341 121.284 119.950 -0.011 0.000 2.389 114 F HA 0.304 4.825 4.527 -0.011 0.000 0.337 114 F C -0.013 175.780 175.800 -0.013 0.000 1.112 114 F CA 0.337 58.325 58.000 -0.020 0.000 1.192 114 F CB 1.350 40.317 39.000 -0.055 0.000 1.185 114 F HN 0.481 nan 8.300 nan 0.000 0.552 115 E N 1.650 121.929 120.200 0.132 0.000 2.409 115 E HA 0.435 4.778 4.350 -0.011 0.000 0.259 115 E C 0.276 176.931 176.600 0.091 0.000 0.932 115 E CA -0.279 56.172 56.400 0.085 0.000 0.809 115 E CB 1.316 31.036 29.700 0.034 0.000 1.341 115 E HN 0.840 nan 8.360 nan 0.000 0.405 116 G N 3.677 112.541 108.800 0.107 0.000 2.566 116 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.280 116 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.280 116 G C 0.669 175.671 174.900 0.171 0.000 1.225 116 G CA 0.422 45.579 45.100 0.095 0.000 0.966 116 G HN 0.692 nan 8.290 nan 0.000 0.560 117 D N 0.438 120.913 120.400 0.125 0.000 2.264 117 D HA 0.038 4.671 4.640 -0.011 0.000 0.208 117 D C 1.579 177.973 176.300 0.158 0.000 0.966 117 D CA 2.023 56.120 54.000 0.160 0.000 0.864 117 D CB -0.763 40.085 40.800 0.080 0.000 0.933 117 D HN 1.093 nan 8.370 nan 0.000 0.499 118 T N -1.769 112.809 114.554 0.040 0.000 2.944 118 T HA 0.503 4.846 4.350 -0.011 0.000 0.284 118 T C -0.313 174.179 174.700 -0.346 0.000 1.010 118 T CA -1.176 60.860 62.100 -0.107 0.000 1.025 118 T CB 1.899 70.728 68.868 -0.065 0.000 1.079 118 T HN 0.068 nan 8.240 nan 0.000 0.516 119 L N 2.890 123.847 121.223 -0.443 0.000 2.264 119 L HA 0.694 5.028 4.340 -0.011 0.000 0.289 119 L C -1.123 175.641 176.870 -0.177 0.000 1.044 119 L CA -0.563 53.953 54.840 -0.541 0.000 0.807 119 L CB 0.993 42.818 42.059 -0.391 0.000 1.192 119 L HN 0.623 nan 8.230 nan 0.000 0.425 120 V N 4.344 124.179 119.914 -0.132 0.000 2.417 120 V HA 0.406 4.519 4.120 -0.011 0.000 0.291 120 V C -0.385 175.707 176.094 -0.003 0.000 1.024 120 V CA -0.716 61.561 62.300 -0.038 0.000 0.861 120 V CB 1.610 33.416 31.823 -0.028 0.000 0.985 120 V HN 0.773 nan 8.190 nan 0.000 0.436 121 N N 4.550 123.280 118.700 0.051 0.000 2.546 121 N HA 0.315 5.048 4.740 -0.011 0.000 0.238 121 N C -0.399 175.166 175.510 0.091 0.000 0.984 121 N CA -0.369 52.730 53.050 0.081 0.000 0.935 121 N CB 0.610 39.190 38.487 0.154 0.000 1.122 121 N HN 0.581 nan 8.380 nan 0.000 0.510 122 R N 3.585 124.122 120.500 0.061 0.000 2.265 122 R HA 0.527 4.861 4.340 -0.011 0.000 0.319 122 R C -0.313 176.031 176.300 0.072 0.000 1.006 122 R CA -0.461 55.676 56.100 0.062 0.000 0.880 122 R CB 0.985 31.308 30.300 0.038 0.000 1.077 122 R HN 0.536 nan 8.270 nan 0.000 0.454 123 I N 1.077 121.697 120.570 0.083 0.000 2.689 123 I HA 0.421 4.584 4.170 -0.011 0.000 0.299 123 I C -0.470 175.667 176.117 0.034 0.000 1.059 123 I CA -0.969 60.381 61.300 0.082 0.000 1.055 123 I CB 2.528 40.609 38.000 0.134 0.000 1.243 123 I HN 0.418 nan 8.210 nan 0.000 0.425 124 E N 4.553 124.759 120.200 0.011 0.000 2.272 124 E HA 0.674 5.017 4.350 -0.011 0.000 0.269 124 E C -1.493 175.076 176.600 -0.051 0.000 0.877 124 E CA -0.721 55.656 56.400 -0.038 0.000 0.755 124 E CB 3.470 33.154 29.700 -0.026 0.000 1.192 124 E HN 0.448 nan 8.360 nan 0.000 0.422 125 L N 1.788 122.936 121.223 -0.125 0.000 2.370 125 L HA 0.624 4.957 4.340 -0.011 0.000 0.266 125 L C -1.539 175.262 176.870 -0.114 0.000 1.002 125 L CA -0.572 54.196 54.840 -0.120 0.000 0.818 125 L CB 1.470 43.405 42.059 -0.207 0.000 1.325 125 L HN 0.319 nan 8.230 nan 0.000 0.418 126 K N 3.119 123.506 120.400 -0.022 0.000 2.613 126 K HA 0.501 4.814 4.320 -0.011 0.000 0.248 126 K C -0.859 175.830 176.600 0.147 0.000 0.959 126 K CA -0.505 55.796 56.287 0.024 0.000 0.855 126 K CB 1.867 34.383 32.500 0.026 0.000 1.143 126 K HN 0.895 nan 8.250 nan 0.000 0.437 127 G N 4.399 113.343 108.800 0.239 0.000 2.348 127 G HA2 0.631 4.584 3.960 -0.011 0.000 0.312 127 G HA3 0.631 4.584 3.960 -0.011 0.000 0.312 127 G C -0.213 174.928 174.900 0.402 0.000 1.126 127 G CA -0.620 44.822 45.100 0.571 0.000 0.865 127 G HN 0.613 nan 8.290 nan 0.000 0.474 128 I N -1.630 119.076 120.570 0.227 0.000 3.074 128 I HA 0.630 4.794 4.170 -0.011 0.000 0.310 128 I C -0.348 175.678 176.117 -0.151 0.000 1.153 128 I CA -1.109 60.242 61.300 0.085 0.000 0.993 128 I CB 2.566 40.590 38.000 0.039 0.000 1.237 128 I HN 0.435 nan 8.210 nan 0.000 0.443 129 D N 0.742 121.093 120.400 -0.081 0.000 3.012 129 D HA -0.207 4.426 4.640 -0.011 0.000 0.222 129 D C -0.462 175.716 176.300 -0.202 0.000 1.167 129 D CA 1.145 55.066 54.000 -0.132 0.000 0.854 129 D CB -1.263 39.444 40.800 -0.155 0.000 1.107 129 D HN 0.397 nan 8.370 nan 0.000 0.421 130 F N 1.056 121.025 119.950 0.031 0.000 2.471 130 F HA 0.156 4.676 4.527 -0.012 0.000 0.353 130 F C 1.695 177.496 175.800 0.003 0.000 1.113 130 F CA 0.132 58.132 58.000 -0.001 0.000 1.262 130 F CB 0.543 39.534 39.000 -0.014 0.000 1.146 130 F HN -0.380 nan 8.300 nan 0.000 0.578 131 K N 2.400 122.913 120.400 0.189 0.000 2.276 131 K HA 0.039 4.352 4.320 -0.011 0.000 0.283 131 K C 0.825 177.489 176.600 0.107 0.000 1.044 131 K CA -0.401 55.952 56.287 0.109 0.000 0.944 131 K CB 0.890 33.434 32.500 0.073 0.000 1.012 131 K HN 0.516 nan 8.250 nan 0.000 0.472 132 E N 2.027 122.274 120.200 0.078 0.000 2.274 132 E HA -0.141 4.203 4.350 -0.011 0.000 0.194 132 E C 0.690 177.306 176.600 0.027 0.000 0.996 132 E CA 1.039 57.470 56.400 0.051 0.000 0.840 132 E CB 0.205 29.936 29.700 0.051 0.000 0.772 132 E HN 0.666 nan 8.360 nan 0.000 0.491 133 D N -1.244 119.174 120.400 0.030 0.000 2.349 133 D HA 0.033 4.666 4.640 -0.011 0.000 0.214 133 D C 0.983 177.295 176.300 0.019 0.000 1.063 133 D CA -0.036 53.977 54.000 0.020 0.000 0.847 133 D CB 0.176 40.988 40.800 0.021 0.000 0.933 133 D HN -0.062 nan 8.370 nan 0.000 0.513 134 G N 0.728 109.542 108.800 0.024 0.000 2.588 134 G HA2 0.066 4.019 3.960 -0.011 0.000 0.281 134 G HA3 0.066 4.019 3.960 -0.011 0.000 0.281 134 G C 0.532 175.423 174.900 -0.015 0.000 1.236 134 G CA -0.617 44.495 45.100 0.021 0.000 0.969 134 G HN 0.058 nan 8.290 nan 0.000 0.504 135 N N -1.032 117.654 118.700 -0.024 0.000 2.512 135 N HA -0.028 4.705 4.740 -0.011 0.000 0.183 135 N C 1.575 176.985 175.510 -0.166 0.000 1.073 135 N CA 0.256 53.271 53.050 -0.058 0.000 0.911 135 N CB 0.133 38.606 38.487 -0.025 0.000 0.964 135 N HN 0.349 nan 8.380 nan 0.000 0.447 136 I N -0.285 120.141 120.570 -0.241 0.000 2.681 136 I HA -0.041 4.122 4.170 -0.011 0.000 0.247 136 I C 1.791 177.630 176.117 -0.463 0.000 1.091 136 I CA 0.457 61.472 61.300 -0.475 0.000 1.442 136 I CB -0.132 37.412 38.000 -0.761 0.000 1.219 136 I HN 0.070 nan 8.210 nan 0.000 0.451 137 L N 0.461 121.499 121.223 -0.308 0.000 2.093 137 L HA -0.015 4.318 4.340 -0.011 0.000 0.208 137 L C 2.220 179.094 176.870 0.006 0.000 1.085 137 L CA 1.853 56.582 54.840 -0.185 0.000 0.755 137 L CB -1.799 40.202 42.059 -0.098 0.000 0.904 137 L HN 0.384 nan 8.230 nan 0.000 0.435 138 G N -1.928 106.867 108.800 -0.008 0.000 2.807 138 G HA2 -0.185 3.768 3.960 -0.011 0.000 0.207 138 G HA3 -0.185 3.768 3.960 -0.011 0.000 0.207 138 G C 0.333 175.295 174.900 0.104 0.000 1.151 138 G CA -0.138 44.986 45.100 0.040 0.000 0.800 138 G HN 0.601 nan 8.290 nan 0.000 0.523 139 H N -0.799 118.201 119.070 -0.116 0.000 2.484 139 H HA -0.158 4.391 4.556 -0.011 0.000 0.321 139 H C 1.421 176.721 175.328 -0.047 0.000 1.065 139 H CA 1.132 57.123 56.048 -0.095 0.000 1.118 139 H CB -1.137 28.569 29.762 -0.094 0.000 1.511 139 H HN 0.434 nan 8.280 nan 0.000 0.403 140 K N 0.454 120.867 120.400 0.021 0.000 2.546 140 K HA 0.142 4.455 4.320 -0.011 0.000 0.198 140 K C 0.132 176.748 176.600 0.026 0.000 1.028 140 K CA 0.212 56.513 56.287 0.024 0.000 1.150 140 K CB 0.559 33.066 32.500 0.011 0.000 0.876 140 K HN 0.343 nan 8.250 nan 0.000 0.508 141 L N 1.520 122.755 121.223 0.020 0.000 2.329 141 L HA 0.278 4.611 4.340 -0.011 0.000 0.279 141 L C 0.293 177.230 176.870 0.111 0.000 1.014 141 L CA -0.820 54.047 54.840 0.045 0.000 0.814 141 L CB 1.508 43.564 42.059 -0.005 0.000 1.257 141 L HN 0.099 nan 8.230 nan 0.000 0.424 142 E N 1.090 121.368 120.200 0.129 0.000 2.415 142 E HA -0.079 4.264 4.350 -0.011 0.000 0.262 142 E C -0.908 175.836 176.600 0.239 0.000 1.038 142 E CA -0.032 56.465 56.400 0.163 0.000 0.921 142 E CB 0.729 30.508 29.700 0.130 0.000 0.950 142 E HN 0.368 nan 8.360 nan 0.000 0.438 143 Y N 4.431 124.797 120.300 0.110 0.000 2.735 143 Y HA 0.056 4.600 4.550 -0.010 0.000 0.354 143 Y C -0.676 175.305 175.900 0.135 0.000 1.288 143 Y CA -0.379 57.797 58.100 0.126 0.000 1.836 143 Y CB -0.885 37.629 38.460 0.089 0.000 1.920 143 Y HN 0.464 nan 8.280 nan 0.000 0.438 144 N N 0.268 118.992 118.700 0.040 0.000 3.204 144 N HA 0.414 5.148 4.740 -0.011 0.000 0.285 144 N C -2.307 173.321 175.510 0.197 0.000 1.536 144 N CA -0.918 52.147 53.050 0.025 0.000 0.832 144 N CB 1.315 39.848 38.487 0.076 0.000 1.645 144 N HN 0.081 nan 8.380 nan 0.000 0.586 145 Y N -1.146 119.151 120.300 -0.005 0.000 2.581 145 Y HA 0.476 5.017 4.550 -0.014 0.000 0.337 145 Y C -1.021 174.901 175.900 0.036 0.000 1.108 145 Y CA -0.737 57.394 58.100 0.051 0.000 1.033 145 Y CB 1.751 40.237 38.460 0.043 0.000 1.318 145 Y HN 0.612 nan 8.280 nan 0.000 0.459 146 N N 0.062 118.649 118.700 -0.190 0.000 2.681 146 N HA 0.431 5.165 4.740 -0.011 0.000 0.311 146 N C -1.209 174.167 175.510 -0.224 0.000 1.303 146 N CA -0.632 52.281 53.050 -0.229 0.000 0.926 146 N CB 1.041 39.294 38.487 -0.390 0.000 1.136 146 N HN 0.409 nan 8.380 nan 0.000 0.592 147 S N -0.779 114.673 115.700 -0.414 0.000 2.462 147 S HA 0.487 4.950 4.470 -0.011 0.000 0.294 147 S C -1.180 173.060 174.600 -0.601 0.000 1.144 147 S CA -0.373 57.643 58.200 -0.306 0.000 1.088 147 S CB 0.108 63.193 63.200 -0.191 0.000 1.009 147 S HN 0.408 nan 8.310 nan 0.000 0.484 148 H N 1.101 120.099 119.070 -0.119 0.000 2.961 148 H HA 0.371 4.923 4.556 -0.007 0.000 0.371 148 H C -0.922 174.242 175.328 -0.273 0.000 1.190 148 H CA -0.813 55.124 56.048 -0.185 0.000 1.138 148 H CB 0.970 30.619 29.762 -0.189 0.000 1.816 148 H HN 0.522 nan 8.280 nan 0.000 0.551 149 N N 0.670 119.224 118.700 -0.243 0.000 2.422 149 N HA 0.319 5.053 4.740 -0.011 0.000 0.266 149 N C -0.962 174.102 175.510 -0.744 0.000 1.007 149 N CA -0.562 52.151 53.050 -0.561 0.000 0.941 149 N CB 1.663 39.546 38.487 -1.007 0.000 1.115 149 N HN 0.158 nan 8.380 nan 0.000 0.492 150 V N 3.905 123.402 119.914 -0.695 0.000 2.338 150 V HA 0.032 4.145 4.120 -0.011 0.000 0.255 150 V C -0.489 175.354 176.094 -0.420 0.000 1.082 150 V CA -0.351 61.513 62.300 -0.727 0.000 0.951 150 V CB -1.298 30.106 31.823 -0.698 0.000 1.102 150 V HN 0.596 nan 8.190 nan 0.000 0.489 151 Y N 4.802 125.104 120.300 0.005 0.000 2.680 151 Y HA 0.249 4.793 4.550 -0.011 0.000 0.356 151 Y C 0.787 176.721 175.900 0.055 0.000 1.122 151 Y CA -0.244 57.887 58.100 0.052 0.000 1.509 151 Y CB -0.312 38.185 38.460 0.061 0.000 1.245 151 Y HN 0.449 nan 8.280 nan 0.000 0.513 152 I N 2.706 123.313 120.570 0.063 0.000 2.474 152 I HA 0.223 4.387 4.170 -0.011 0.000 0.287 152 I C 0.580 176.774 176.117 0.128 0.000 1.048 152 I CA -0.092 61.238 61.300 0.049 0.000 1.383 152 I CB 1.339 39.266 38.000 -0.121 0.000 1.412 152 I HN 0.447 nan 8.210 nan 0.000 0.531 153 T N 4.314 118.929 114.554 0.103 0.000 2.896 153 T HA 0.695 5.038 4.350 -0.011 0.000 0.297 153 T C -0.667 174.050 174.700 0.028 0.000 1.108 153 T CA -0.465 61.690 62.100 0.092 0.000 1.004 153 T CB 1.619 70.537 68.868 0.083 0.000 1.159 153 T HN 0.678 nan 8.240 nan 0.000 0.499 154 A N 1.934 124.767 122.820 0.023 0.000 2.302 154 A HA 0.587 4.900 4.320 -0.011 0.000 0.285 154 A C -0.299 177.255 177.584 -0.050 0.000 1.105 154 A CA -0.344 51.671 52.037 -0.036 0.000 0.816 154 A CB 0.444 19.441 19.000 -0.006 0.000 1.067 154 A HN 0.739 nan 8.150 nan 0.000 0.489 155 D N 1.025 121.363 120.400 -0.103 0.000 2.432 155 D HA 0.343 4.976 4.640 -0.011 0.000 0.265 155 D C 0.653 176.915 176.300 -0.063 0.000 1.160 155 D CA -0.381 53.573 54.000 -0.077 0.000 0.911 155 D CB 0.918 41.653 40.800 -0.107 0.000 1.052 155 D HN 0.366 nan 8.370 nan 0.000 0.508 156 K N 0.916 121.297 120.400 -0.031 0.000 2.026 156 K HA -0.111 4.202 4.320 -0.011 0.000 0.208 156 K C 1.932 178.527 176.600 -0.008 0.000 1.048 156 K CA 1.314 57.592 56.287 -0.015 0.000 0.929 156 K CB 0.157 32.654 32.500 -0.005 0.000 0.713 156 K HN 0.325 nan 8.250 nan 0.000 0.439 157 Q N 0.745 120.541 119.800 -0.008 0.000 2.014 157 Q HA -0.150 4.183 4.340 -0.011 0.000 0.207 157 Q C 1.502 177.504 176.000 0.002 0.000 0.993 157 Q CA 1.563 57.366 55.803 -0.001 0.000 0.850 157 Q CB -0.219 28.518 28.738 -0.001 0.000 0.916 157 Q HN 0.298 nan 8.270 nan 0.000 0.417 158 K N 1.092 121.488 120.400 -0.006 0.000 2.551 158 K HA -0.030 4.283 4.320 -0.011 0.000 0.192 158 K C 0.303 176.913 176.600 0.016 0.000 1.027 158 K CA 0.078 56.368 56.287 0.005 0.000 1.059 158 K CB -0.163 32.334 32.500 -0.004 0.000 0.831 158 K HN 0.177 nan 8.250 nan 0.000 0.508 159 N N 0.421 119.127 118.700 0.010 0.000 2.708 159 N HA -0.179 4.554 4.740 -0.011 0.000 0.249 159 N C -0.223 175.310 175.510 0.037 0.000 1.097 159 N CA 1.055 54.128 53.050 0.039 0.000 0.710 159 N CB -0.965 37.567 38.487 0.076 0.000 1.032 159 N HN 0.476 nan 8.380 nan 0.000 0.551 160 G N -1.025 107.686 108.800 -0.149 0.000 3.253 160 G HA2 0.733 4.686 3.960 -0.011 0.000 0.175 160 G HA3 0.733 4.686 3.960 -0.011 0.000 0.175 160 G C -0.461 173.974 174.900 -0.774 0.000 1.098 160 G CA -0.132 44.617 45.100 -0.586 0.000 0.790 160 G HN 0.618 nan 8.290 nan 0.000 0.648 161 I N -2.451 117.622 120.570 -0.829 0.000 2.894 161 I HA 0.733 4.896 4.170 -0.011 0.000 0.302 161 I C -1.418 174.558 176.117 -0.235 0.000 1.188 161 I CA -1.160 59.837 61.300 -0.506 0.000 1.014 161 I CB 2.621 40.254 38.000 -0.611 0.000 1.242 161 I HN 0.225 nan 8.210 nan 0.000 0.430 162 K N 3.113 123.457 120.400 -0.093 0.000 2.156 162 K HA 0.887 5.201 4.320 -0.011 0.000 0.254 162 K C -0.873 175.777 176.600 0.084 0.000 0.950 162 K CA -0.742 55.555 56.287 0.017 0.000 0.849 162 K CB 2.255 34.780 32.500 0.041 0.000 1.100 162 K HN 0.815 nan 8.250 nan 0.000 0.434 163 A N 2.633 125.556 122.820 0.172 0.000 2.435 163 A HA 0.559 4.873 4.320 -0.011 0.000 0.304 163 A C -1.276 176.501 177.584 0.322 0.000 1.064 163 A CA -0.885 51.311 52.037 0.264 0.000 0.727 163 A CB 1.072 20.275 19.000 0.338 0.000 1.284 163 A HN 0.791 nan 8.150 nan 0.000 0.415 164 N N 0.814 119.745 118.700 0.386 0.000 2.310 164 N HA 0.760 5.493 4.740 -0.011 0.000 0.292 164 N C -1.766 174.035 175.510 0.485 0.000 1.049 164 N CA -0.076 53.146 53.050 0.287 0.000 0.849 164 N CB 2.367 40.977 38.487 0.205 0.000 1.532 164 N HN 0.639 nan 8.380 nan 0.000 0.479 165 F N -1.242 118.676 119.950 -0.053 0.000 2.744 165 F HA 0.458 4.979 4.527 -0.010 0.000 0.311 165 F C -1.386 174.293 175.800 -0.202 0.000 1.144 165 F CA -1.203 56.748 58.000 -0.081 0.000 0.938 165 F CB 0.943 39.851 39.000 -0.153 0.000 1.292 165 F HN 0.039 nan 8.300 nan 0.000 0.444 166 K N 2.898 123.287 120.400 -0.017 0.000 2.316 166 K HA 0.535 4.849 4.320 -0.011 0.000 0.267 166 K C -0.872 175.639 176.600 -0.149 0.000 1.025 166 K CA -0.616 55.590 56.287 -0.134 0.000 0.896 166 K CB 1.272 33.733 32.500 -0.066 0.000 1.124 166 K HN 0.467 nan 8.250 nan 0.000 0.451 167 I N 3.457 123.806 120.570 -0.368 0.000 2.496 167 I HA 0.118 4.281 4.170 -0.011 0.000 0.285 167 I C 0.491 176.397 176.117 -0.351 0.000 1.080 167 I CA -0.130 60.768 61.300 -0.670 0.000 1.404 167 I CB 0.795 38.340 38.000 -0.758 0.000 1.403 167 I HN 0.450 nan 8.210 nan 0.000 0.539 168 R N 5.690 126.163 120.500 -0.045 0.000 2.198 168 R HA 0.330 4.664 4.340 -0.011 0.000 0.339 168 R C -0.774 175.420 176.300 -0.176 0.000 1.020 168 R CA -0.462 55.615 56.100 -0.038 0.000 0.864 168 R CB 0.517 30.829 30.300 0.019 0.000 1.105 168 R HN 0.533 nan 8.270 nan 0.000 0.463 169 H N 1.764 120.841 119.070 0.012 0.000 2.638 169 H HA 0.198 4.747 4.556 -0.011 0.000 0.303 169 H C -0.431 174.919 175.328 0.038 0.000 1.034 169 H CA -0.874 55.192 56.048 0.030 0.000 1.225 169 H CB 0.779 30.602 29.762 0.101 0.000 1.394 169 H HN 0.339 nan 8.280 nan 0.000 0.477 170 N N 3.691 122.474 118.700 0.139 0.000 2.475 170 N HA 0.019 4.752 4.740 -0.011 0.000 0.267 170 N C 0.026 175.595 175.510 0.098 0.000 1.169 170 N CA -0.031 53.074 53.050 0.091 0.000 0.947 170 N CB 0.711 39.235 38.487 0.062 0.000 1.061 170 N HN 0.452 nan 8.380 nan 0.000 0.466 171 I N 1.504 122.120 120.570 0.077 0.000 2.834 171 I HA 0.032 4.195 4.170 -0.011 0.000 0.305 171 I C 2.074 178.224 176.117 0.056 0.000 1.008 171 I CA -0.436 60.902 61.300 0.064 0.000 1.273 171 I CB 0.449 38.480 38.000 0.052 0.000 1.432 171 I HN 0.630 nan 8.210 nan 0.000 0.557 172 E N 2.490 122.722 120.200 0.052 0.000 2.070 172 E HA -0.275 4.069 4.350 -0.011 0.000 0.197 172 E C 0.583 177.206 176.600 0.038 0.000 1.004 172 E CA 1.731 58.159 56.400 0.047 0.000 0.805 172 E CB -0.339 29.387 29.700 0.043 0.000 0.744 172 E HN 0.733 nan 8.360 nan 0.000 0.451 173 D N 0.526 120.946 120.400 0.033 0.000 2.323 173 D HA 0.044 4.678 4.640 -0.011 0.000 0.239 173 D C 0.976 177.292 176.300 0.026 0.000 1.129 173 D CA 0.570 54.587 54.000 0.027 0.000 0.865 173 D CB -0.150 40.664 40.800 0.024 0.000 0.913 173 D HN 0.407 nan 8.370 nan 0.000 0.517 174 G N 0.493 109.311 108.800 0.030 0.000 2.246 174 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.273 174 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.273 174 G C 0.202 175.117 174.900 0.024 0.000 1.055 174 G CA 0.583 45.699 45.100 0.026 0.000 0.851 174 G HN 0.817 nan 8.290 nan 0.000 0.500 175 S N -2.076 113.642 115.700 0.030 0.000 2.726 175 S HA 0.884 5.348 4.470 -0.011 0.000 0.308 175 S C -0.363 174.261 174.600 0.040 0.000 1.115 175 S CA -0.447 57.771 58.200 0.031 0.000 0.965 175 S CB 3.238 66.457 63.200 0.032 0.000 1.145 175 S HN 1.111 nan 8.310 nan 0.000 0.532 176 V N 1.456 121.395 119.914 0.043 0.000 2.709 176 V HA 0.546 4.659 4.120 -0.011 0.000 0.308 176 V C -0.950 175.188 176.094 0.073 0.000 1.062 176 V CA -0.630 61.704 62.300 0.057 0.000 0.901 176 V CB 1.653 33.497 31.823 0.034 0.000 1.003 176 V HN 0.942 nan 8.190 nan 0.000 0.425 177 Q N 3.834 123.704 119.800 0.117 0.000 2.421 177 Q HA 0.447 4.781 4.340 -0.011 0.000 0.242 177 Q C -1.218 174.886 176.000 0.175 0.000 1.024 177 Q CA -0.315 55.585 55.803 0.161 0.000 0.891 177 Q CB 0.875 29.739 28.738 0.210 0.000 1.222 177 Q HN 0.538 nan 8.270 nan 0.000 0.483 178 L N 3.093 124.374 121.223 0.096 0.000 2.360 178 L HA 0.470 4.804 4.340 -0.011 0.000 0.276 178 L C 0.017 176.874 176.870 -0.022 0.000 1.121 178 L CA -0.062 54.790 54.840 0.020 0.000 0.845 178 L CB 0.543 42.594 42.059 -0.013 0.000 1.143 178 L HN 0.764 nan 8.230 nan 0.000 0.452 179 A N 3.916 126.658 122.820 -0.129 0.000 2.582 179 A HA 0.225 4.538 4.320 -0.011 0.000 0.336 179 A C 0.136 177.513 177.584 -0.345 0.000 1.445 179 A CA -0.640 51.137 52.037 -0.434 0.000 0.997 179 A CB -0.439 18.281 19.000 -0.467 0.000 1.148 179 A HN 0.697 nan 8.150 nan 0.000 0.514 180 D N 1.917 122.089 120.400 -0.381 0.000 2.502 180 D HA 0.017 4.650 4.640 -0.011 0.000 0.249 180 D C -0.537 175.308 176.300 -0.759 0.000 1.188 180 D CA 1.244 54.929 54.000 -0.525 0.000 0.890 180 D CB 0.339 40.842 40.800 -0.496 0.000 1.140 180 D HN 0.545 nan 8.370 nan 0.000 0.505 181 H N 2.006 120.438 119.070 -1.063 0.000 2.504 181 H HA 0.253 4.803 4.556 -0.010 0.000 0.322 181 H C -0.773 173.988 175.328 -0.945 0.000 1.055 181 H CA -0.368 55.061 56.048 -1.032 0.000 1.231 181 H CB 0.535 29.416 29.762 -1.469 0.000 1.417 181 H HN 0.285 nan 8.280 nan 0.000 0.472 182 Y N 1.623 121.828 120.300 -0.157 0.000 2.464 182 Y HA 0.240 4.784 4.550 -0.010 0.000 0.326 182 Y C 0.398 176.293 175.900 -0.008 0.000 0.969 182 Y CA -0.695 57.367 58.100 -0.064 0.000 1.270 182 Y CB 0.993 39.420 38.460 -0.056 0.000 1.103 182 Y HN 0.557 nan 8.280 nan 0.000 0.491 183 Q N 2.555 122.459 119.800 0.175 0.000 2.215 183 Q HA 0.604 4.938 4.340 -0.011 0.000 0.256 183 Q C -1.255 174.841 176.000 0.161 0.000 0.972 183 Q CA -0.753 55.168 55.803 0.197 0.000 0.889 183 Q CB 1.456 30.368 28.738 0.290 0.000 1.281 183 Q HN 0.709 nan 8.270 nan 0.000 0.456 184 Q N 2.227 122.112 119.800 0.142 0.000 2.331 184 Q HA 0.336 4.669 4.340 -0.011 0.000 0.249 184 Q C -1.815 174.244 176.000 0.099 0.000 0.913 184 Q CA -0.539 55.312 55.803 0.080 0.000 0.874 184 Q CB 1.751 30.532 28.738 0.072 0.000 1.384 184 Q HN 0.598 nan 8.270 nan 0.000 0.427 185 N N 1.087 119.794 118.700 0.011 0.000 2.321 185 N HA 0.578 5.311 4.740 -0.011 0.000 0.299 185 N C -1.180 174.332 175.510 0.003 0.000 1.048 185 N CA -0.397 52.706 53.050 0.089 0.000 0.836 185 N CB 1.972 40.495 38.487 0.061 0.000 1.269 185 N HN 0.488 nan 8.380 nan 0.000 0.486 186 T N -1.555 113.135 114.554 0.226 0.000 2.886 186 T HA 0.591 4.934 4.350 -0.011 0.000 0.292 186 T C -3.025 171.915 174.700 0.400 0.000 1.012 186 T CA -2.167 60.070 62.100 0.228 0.000 0.982 186 T CB 2.240 71.192 68.868 0.139 0.000 1.018 186 T HN 0.159 nan 8.240 nan 0.000 0.451 187 P HA 0.284 nan 4.420 nan 0.000 0.272 187 P C 0.561 177.977 177.300 0.194 0.000 1.223 187 P CA -0.509 62.771 63.100 0.300 0.000 0.784 187 P CB 1.264 33.081 31.700 0.194 0.000 0.923 188 I N 1.045 121.710 120.570 0.158 0.000 2.260 188 I HA -0.006 4.158 4.170 -0.011 0.000 0.237 188 I C 1.873 178.037 176.117 0.079 0.000 1.075 188 I CA 1.013 62.377 61.300 0.106 0.000 1.376 188 I CB -0.946 37.104 38.000 0.085 0.000 1.107 188 I HN 0.450 nan 8.210 nan 0.000 0.420 189 G N -0.002 108.837 108.800 0.066 0.000 2.785 189 G HA2 -0.141 3.812 3.960 -0.011 0.000 0.256 189 G HA3 -0.141 3.812 3.960 -0.011 0.000 0.256 189 G C 0.241 175.168 174.900 0.045 0.000 1.248 189 G CA 0.087 45.214 45.100 0.045 0.000 0.914 189 G HN 0.273 nan 8.290 nan 0.000 0.580 190 D N -0.727 119.691 120.400 0.031 0.000 2.423 190 D HA 0.107 4.740 4.640 -0.011 0.000 0.212 190 D C 1.811 178.124 176.300 0.023 0.000 1.060 190 D CA 0.506 54.523 54.000 0.030 0.000 0.872 190 D CB 0.169 40.983 40.800 0.023 0.000 1.012 190 D HN 0.475 nan 8.370 nan 0.000 0.503 191 G N 2.354 111.162 108.800 0.014 0.000 2.794 191 G HA2 0.130 4.083 3.960 -0.011 0.000 0.249 191 G HA3 0.130 4.083 3.960 -0.011 0.000 0.249 191 G C -2.058 172.847 174.900 0.009 0.000 1.236 191 G CA -0.520 44.583 45.100 0.005 0.000 0.880 191 G HN 0.028 nan 8.290 nan 0.000 0.586 192 P HA 0.382 nan 4.420 nan 0.000 0.277 192 P C -0.226 177.068 177.300 -0.009 0.000 1.240 192 P CA -0.260 62.843 63.100 0.005 0.000 0.798 192 P CB 1.492 33.190 31.700 -0.002 0.000 0.979 193 V N -0.646 119.271 119.914 0.006 0.000 3.126 193 V HA 0.528 4.641 4.120 -0.011 0.000 0.314 193 V C -0.140 175.950 176.094 -0.006 0.000 1.138 193 V CA -1.409 60.876 62.300 -0.025 0.000 1.034 193 V CB 1.314 33.122 31.823 -0.025 0.000 1.075 193 V HN 0.280 nan 8.190 nan 0.000 0.442 194 L N 2.252 123.446 121.223 -0.048 0.000 2.313 194 L HA 0.451 4.784 4.340 -0.011 0.000 0.282 194 L C -0.439 176.453 176.870 0.036 0.000 1.092 194 L CA 0.036 54.843 54.840 -0.054 0.000 0.831 194 L CB 0.491 42.470 42.059 -0.133 0.000 1.159 194 L HN 0.452 nan 8.230 nan 0.000 0.442 195 L N 6.205 127.434 121.223 0.010 0.000 2.313 195 L HA 0.579 4.912 4.340 -0.011 0.000 0.283 195 L C -2.064 174.811 176.870 0.008 0.000 1.013 195 L CA -1.667 53.188 54.840 0.024 0.000 0.816 195 L CB 1.914 43.978 42.059 0.009 0.000 1.236 195 L HN 0.438 nan 8.230 nan 0.000 0.419 196 P HA 0.316 nan 4.420 nan 0.000 0.287 196 P C -1.415 176.025 177.300 0.232 0.000 1.279 196 P CA -0.682 62.532 63.100 0.191 0.000 0.867 196 P CB 1.704 33.528 31.700 0.206 0.000 1.127 197 D N 0.670 121.296 120.400 0.376 0.000 2.313 197 D HA 0.107 4.740 4.640 -0.011 0.000 0.247 197 D C 0.191 176.587 176.300 0.160 0.000 1.094 197 D CA -0.015 54.090 54.000 0.176 0.000 0.925 197 D CB 0.017 40.894 40.800 0.128 0.000 1.188 197 D HN 0.225 nan 8.370 nan 0.000 0.430 198 N N 2.431 121.228 118.700 0.161 0.000 2.276 198 N HA -0.076 4.657 4.740 -0.011 0.000 0.279 198 N C 0.218 175.873 175.510 0.243 0.000 1.379 198 N CA 0.630 53.803 53.050 0.206 0.000 0.886 198 N CB -0.201 38.377 38.487 0.151 0.000 1.199 198 N HN 0.454 nan 8.380 nan 0.000 0.493 199 H N 0.148 119.269 119.070 0.084 0.000 3.218 199 H HA 0.608 5.157 4.556 -0.012 0.000 0.303 199 H C -0.779 174.644 175.328 0.159 0.000 1.605 199 H CA -0.867 55.202 56.048 0.035 0.000 1.298 199 H CB 0.827 30.525 29.762 -0.107 0.000 1.856 199 H HN 0.405 nan 8.280 nan 0.000 0.656 200 Y N -1.210 118.955 120.300 -0.225 0.000 2.609 200 Y HA 0.613 5.155 4.550 -0.014 0.000 0.336 200 Y C -1.896 173.768 175.900 -0.393 0.000 1.129 200 Y CA -1.481 56.367 58.100 -0.419 0.000 1.040 200 Y CB 1.270 39.398 38.460 -0.553 0.000 1.310 200 Y HN 0.478 nan 8.280 nan 0.000 0.460 201 L N 2.961 124.055 121.223 -0.215 0.000 2.280 201 L HA 0.454 4.787 4.340 -0.011 0.000 0.287 201 L C 0.165 176.984 176.870 -0.086 0.000 1.023 201 L CA -0.898 53.814 54.840 -0.213 0.000 0.819 201 L CB 1.826 43.749 42.059 -0.227 0.000 1.212 201 L HN 0.826 nan 8.230 nan 0.000 0.420 202 S N 2.550 118.245 115.700 -0.008 0.000 2.414 202 S HA 0.321 4.784 4.470 -0.011 0.000 0.290 202 S C -0.024 174.568 174.600 -0.013 0.000 1.160 202 S CA -0.435 57.800 58.200 0.058 0.000 1.069 202 S CB -0.089 63.180 63.200 0.114 0.000 1.012 202 S HN 0.597 nan 8.310 nan 0.000 0.510 203 T N 5.499 120.030 114.554 -0.038 0.000 2.829 203 T HA 0.508 4.852 4.350 -0.011 0.000 0.280 203 T C -0.731 174.010 174.700 0.068 0.000 0.999 203 T CA -0.732 61.371 62.100 0.005 0.000 0.983 203 T CB 1.554 70.393 68.868 -0.047 0.000 0.968 203 T HN 0.658 nan 8.240 nan 0.000 0.446 204 Q N 1.157 121.030 119.800 0.121 0.000 2.305 204 Q HA 0.671 5.005 4.340 -0.011 0.000 0.271 204 Q C -1.242 174.874 176.000 0.195 0.000 1.046 204 Q CA -0.736 55.164 55.803 0.161 0.000 0.798 204 Q CB 2.279 31.121 28.738 0.173 0.000 1.286 204 Q HN 0.763 nan 8.270 nan 0.000 0.435 205 S N 0.633 116.467 115.700 0.224 0.000 2.564 205 S HA 0.884 5.348 4.470 -0.011 0.000 0.274 205 S C -1.510 173.185 174.600 0.159 0.000 1.124 205 S CA -0.876 57.420 58.200 0.161 0.000 0.869 205 S CB 1.959 65.211 63.200 0.086 0.000 1.105 205 S HN 0.635 nan 8.310 nan 0.000 0.472 206 A N 2.304 125.170 122.820 0.077 0.000 2.385 206 A HA 0.693 5.006 4.320 -0.011 0.000 0.290 206 A C -1.039 176.526 177.584 -0.031 0.000 1.094 206 A CA -0.643 51.423 52.037 0.049 0.000 0.729 206 A CB 0.497 19.546 19.000 0.081 0.000 1.194 206 A HN 0.751 nan 8.150 nan 0.000 0.442 207 L N 2.721 123.873 121.223 -0.118 0.000 2.276 207 L HA 0.622 4.955 4.340 -0.011 0.000 0.286 207 L C 0.791 177.578 176.870 -0.138 0.000 1.061 207 L CA -0.236 54.428 54.840 -0.293 0.000 0.807 207 L CB 1.331 42.896 42.059 -0.824 0.000 1.177 207 L HN 0.825 nan 8.230 nan 0.000 0.429 208 S N 3.399 119.122 115.700 0.038 0.000 2.811 208 S HA 0.710 5.173 4.470 -0.011 0.000 0.311 208 S C -0.904 173.816 174.600 0.201 0.000 1.152 208 S CA -0.937 57.364 58.200 0.169 0.000 0.864 208 S CB 2.666 65.910 63.200 0.072 0.000 1.226 208 S HN 0.437 nan 8.310 nan 0.000 0.541 209 K N 1.225 121.687 120.400 0.104 0.000 2.422 209 K HA 0.412 4.725 4.320 -0.011 0.000 0.251 209 K C -1.808 174.908 176.600 0.193 0.000 0.933 209 K CA -0.538 55.763 56.287 0.024 0.000 0.798 209 K CB 1.753 34.222 32.500 -0.052 0.000 1.238 209 K HN 0.791 nan 8.250 nan 0.000 0.428 210 D N 3.785 124.459 120.400 0.457 0.000 2.336 210 D HA 0.121 4.754 4.640 -0.011 0.000 0.249 210 D C -1.424 174.933 176.300 0.095 0.000 1.213 210 D CA -1.944 52.139 54.000 0.139 0.000 0.870 210 D CB 1.154 41.926 40.800 -0.046 0.000 1.076 210 D HN 0.100 nan 8.370 nan 0.000 0.483 211 P HA -0.047 nan 4.420 nan 0.000 0.230 211 P C -0.046 177.250 177.300 -0.008 0.000 1.158 211 P CA 0.424 63.542 63.100 0.029 0.000 0.769 211 P CB 0.434 32.147 31.700 0.022 0.000 0.807 212 N N -0.168 118.511 118.700 -0.036 0.000 2.268 212 N HA 0.056 4.790 4.740 -0.011 0.000 0.204 212 N C 0.002 175.453 175.510 -0.099 0.000 1.124 212 N CA 0.204 53.221 53.050 -0.055 0.000 0.838 212 N CB -0.064 38.393 38.487 -0.049 0.000 0.994 212 N HN 0.175 nan 8.380 nan 0.000 0.489 213 E N 0.122 120.226 120.200 -0.160 0.000 2.129 213 E HA 0.304 4.648 4.350 -0.011 0.000 0.268 213 E C 0.157 176.631 176.600 -0.209 0.000 0.900 213 E CA -0.340 55.889 56.400 -0.287 0.000 0.755 213 E CB 1.006 30.305 29.700 -0.669 0.000 1.117 213 E HN -0.208 nan 8.360 nan 0.000 0.410 214 K N 2.254 122.580 120.400 -0.123 0.000 2.262 214 K HA 0.200 4.513 4.320 -0.011 0.000 0.200 214 K C 0.176 176.772 176.600 -0.007 0.000 1.049 214 K CA 0.316 56.575 56.287 -0.046 0.000 0.979 214 K CB 0.160 32.642 32.500 -0.029 0.000 0.773 214 K HN 0.336 nan 8.250 nan 0.000 0.474 215 R N 1.473 121.959 120.500 -0.023 0.000 2.694 215 R HA 0.015 4.349 4.340 -0.011 0.000 0.268 215 R C -0.281 176.142 176.300 0.205 0.000 1.061 215 R CA -0.117 56.021 56.100 0.064 0.000 1.133 215 R CB 0.213 30.541 30.300 0.047 0.000 1.020 215 R HN 0.011 nan 8.270 nan 0.000 0.475 216 D N 2.108 122.672 120.400 0.273 0.000 2.417 216 D HA -0.003 4.630 4.640 -0.011 0.000 0.250 216 D C -0.414 176.264 176.300 0.630 0.000 1.166 216 D CA 0.633 54.895 54.000 0.437 0.000 0.881 216 D CB 0.333 41.371 40.800 0.397 0.000 1.164 216 D HN 0.516 nan 8.370 nan 0.000 0.467 217 H N 1.354 120.528 119.070 0.174 0.000 2.942 217 H HA 0.608 5.158 4.556 -0.011 0.000 0.316 217 H C -1.466 173.313 175.328 -0.916 0.000 1.323 217 H CA -1.211 54.672 56.048 -0.275 0.000 1.144 217 H CB 1.015 30.690 29.762 -0.146 0.000 1.866 217 H HN 0.419 nan 8.280 nan 0.000 0.545 218 M N 1.808 120.865 119.600 -0.905 0.000 2.284 218 M HA 0.408 4.881 4.480 -0.011 0.000 0.281 218 M C -2.208 173.993 176.300 -0.165 0.000 1.083 218 M CA -0.634 54.309 55.300 -0.595 0.000 0.965 218 M CB 1.928 34.134 32.600 -0.658 0.000 1.717 218 M HN 0.360 nan 8.290 nan 0.000 0.479 219 V N 5.169 125.040 119.914 -0.071 0.000 2.394 219 V HA 0.521 4.635 4.120 -0.011 0.000 0.282 219 V C -0.811 175.265 176.094 -0.029 0.000 1.031 219 V CA -0.679 61.585 62.300 -0.059 0.000 0.881 219 V CB 1.407 33.217 31.823 -0.023 0.000 0.982 219 V HN 0.756 nan 8.190 nan 0.000 0.451 220 L N 6.538 127.741 121.223 -0.032 0.000 2.313 220 L HA 0.573 4.906 4.340 -0.011 0.000 0.283 220 L C -0.880 175.941 176.870 -0.082 0.000 1.013 220 L CA -0.093 54.745 54.840 -0.002 0.000 0.816 220 L CB 1.379 43.539 42.059 0.169 0.000 1.236 220 L HN 0.416 nan 8.230 nan 0.000 0.419 221 L N 4.971 126.143 121.223 -0.085 0.000 2.298 221 L HA 0.539 4.873 4.340 -0.011 0.000 0.284 221 L C -0.314 176.449 176.870 -0.177 0.000 1.013 221 L CA -0.159 54.588 54.840 -0.154 0.000 0.824 221 L CB 1.489 43.509 42.059 -0.064 0.000 1.221 221 L HN 0.747 nan 8.230 nan 0.000 0.418 222 E N 2.639 122.641 120.200 -0.330 0.000 2.277 222 E HA 0.595 4.939 4.350 -0.011 0.000 0.266 222 E C -1.782 174.479 176.600 -0.565 0.000 0.901 222 E CA -0.562 55.680 56.400 -0.264 0.000 0.782 222 E CB 2.230 31.852 29.700 -0.130 0.000 1.228 222 E HN 0.262 nan 8.360 nan 0.000 0.424 223 F N 1.975 121.941 119.950 0.027 0.000 2.562 223 F HA 0.365 4.893 4.527 0.001 0.000 0.319 223 F C -0.913 174.897 175.800 0.017 0.000 1.154 223 F CA -0.668 57.351 58.000 0.032 0.000 0.931 223 F CB 1.806 40.826 39.000 0.034 0.000 1.198 223 F HN 0.109 nan 8.300 nan 0.000 0.444 224 V N 1.852 121.840 119.914 0.123 0.000 2.588 224 V HA 0.757 4.870 4.120 -0.011 0.000 0.304 224 V C -0.478 175.626 176.094 0.017 0.000 1.042 224 V CA -0.613 61.709 62.300 0.037 0.000 0.877 224 V CB 1.934 33.746 31.823 -0.018 0.000 0.996 224 V HN 0.738 nan 8.190 nan 0.000 0.425 225 T N 3.254 117.779 114.554 -0.049 0.000 2.991 225 T HA 0.669 5.012 4.350 -0.011 0.000 0.303 225 T C -0.046 174.503 174.700 -0.252 0.000 1.015 225 T CA -0.222 61.810 62.100 -0.113 0.000 1.007 225 T CB 1.683 70.523 68.868 -0.046 0.000 1.034 225 T HN 1.080 nan 8.240 nan 0.000 0.446 226 A N 2.537 125.091 122.820 -0.443 0.000 2.388 226 A HA 0.877 5.191 4.320 -0.011 0.000 0.257 226 A C 0.346 177.642 177.584 -0.479 0.000 1.095 226 A CA -0.115 51.551 52.037 -0.618 0.000 0.791 226 A CB 0.102 18.285 19.000 -1.361 0.000 1.029 226 A HN 1.224 nan 8.150 nan 0.000 0.489 227 A N 0.250 122.710 122.820 -0.599 0.000 2.557 227 A HA 0.808 5.122 4.320 -0.011 0.000 0.292 227 A C 0.581 177.675 177.584 -0.815 0.000 1.139 227 A CA -0.022 51.629 52.037 -0.644 0.000 0.665 227 A CB 0.180 18.787 19.000 -0.655 0.000 1.285 227 A HN 2.612 nan 8.150 nan 0.000 0.433 228 G N -1.424 107.101 108.800 -0.457 0.000 2.179 228 G HA2 -0.079 3.874 3.960 -0.011 0.000 0.220 228 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.220 228 G C -0.154 174.736 174.900 -0.017 0.000 0.990 228 G CA 0.228 45.248 45.100 -0.133 0.000 0.646 228 G HN 1.136 nan 8.290 nan 0.000 0.517 229 I N 2.542 123.091 120.570 -0.036 0.000 2.439 229 I HA 0.386 4.549 4.170 -0.011 0.000 0.285 229 I C 1.001 177.209 176.117 0.152 0.000 1.021 229 I CA -0.451 60.855 61.300 0.009 0.000 1.091 229 I CB 1.872 39.787 38.000 -0.141 0.000 1.242 229 I HN 0.237 nan 8.210 nan 0.000 0.439 230 T N 0.000 114.592 114.554 0.064 0.000 3.816 230 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 230 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 230 T CB 0.000 68.855 68.868 -0.023 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658