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_C 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 3.749 3.960 -0.352 0.000 0.244 4 G C 0.000 174.954 174.900 0.090 0.000 0.946 4 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 5 E N 1.096 121.332 120.200 0.060 0.000 2.058 5 E HA -0.189 3.949 4.350 -0.352 0.000 0.194 5 E C 2.057 178.745 176.600 0.147 0.000 0.997 5 E CA 1.959 58.420 56.400 0.101 0.000 0.801 5 E CB 0.034 29.740 29.700 0.010 0.000 0.746 5 E HN 0.502 nan 8.360 nan 0.000 0.450 6 E N 0.521 120.751 120.200 0.050 0.000 2.515 6 E HA -0.125 4.014 4.350 -0.352 0.000 0.201 6 E C 1.868 178.452 176.600 -0.027 0.000 1.071 6 E CA 0.461 56.875 56.400 0.023 0.000 0.880 6 E CB -0.480 29.213 29.700 -0.012 0.000 0.828 6 E HN 0.386 nan 8.360 nan 0.000 0.540 7 L N -0.676 120.484 121.223 -0.104 0.000 2.109 7 L HA 0.008 4.137 4.340 -0.352 0.000 0.207 7 L C 1.099 177.806 176.870 -0.272 0.000 1.086 7 L CA 0.770 55.401 54.840 -0.348 0.000 0.760 7 L CB -0.239 41.347 42.059 -0.789 0.000 0.910 7 L HN 0.097 nan 8.230 nan 0.000 0.437 8 F N -0.496 119.496 119.950 0.070 0.000 2.693 8 F HA -0.002 4.312 4.527 -0.354 0.000 0.303 8 F C 2.119 177.990 175.800 0.119 0.000 1.143 8 F CA 0.443 58.515 58.000 0.121 0.000 1.389 8 F CB -0.678 38.343 39.000 0.034 0.000 1.060 8 F HN 0.071 nan 8.300 nan 0.000 0.535 9 T N -3.462 111.208 114.554 0.193 0.000 3.081 9 T HA 0.353 4.491 4.350 -0.352 0.000 0.250 9 T C 1.139 175.919 174.700 0.132 0.000 1.100 9 T CA 0.388 62.573 62.100 0.143 0.000 1.038 9 T CB -0.024 68.894 68.868 0.082 0.000 0.962 9 T HN 0.183 nan 8.240 nan 0.000 0.516 10 G N 0.599 109.488 108.800 0.149 0.000 3.075 10 G HA2 0.573 4.322 3.960 -0.352 0.000 0.253 10 G HA3 0.573 4.322 3.960 -0.352 0.000 0.253 10 G C -1.193 173.826 174.900 0.198 0.000 1.353 10 G CA -0.742 44.444 45.100 0.143 0.000 1.051 10 G HN 0.198 nan 8.290 nan 0.000 0.553 11 V N 0.534 120.541 119.914 0.156 0.000 2.408 11 V HA 0.313 4.222 4.120 -0.352 0.000 0.267 11 V C -0.107 176.063 176.094 0.126 0.000 1.047 11 V CA -0.347 62.037 62.300 0.141 0.000 0.937 11 V CB 1.026 32.899 31.823 0.084 0.000 0.999 11 V HN 0.358 nan 8.190 nan 0.000 0.472 12 V N 8.682 128.705 119.914 0.181 0.000 2.350 12 V HA 0.318 4.227 4.120 -0.352 0.000 0.276 12 V C -2.254 173.869 176.094 0.049 0.000 1.028 12 V CA -2.100 60.311 62.300 0.185 0.000 0.860 12 V CB 1.659 33.742 31.823 0.434 0.000 0.990 12 V HN 0.735 nan 8.190 nan 0.000 0.453 13 P HA 0.242 nan 4.420 nan 0.000 0.267 13 P C -0.536 176.719 177.300 -0.075 0.000 1.205 13 P CA 0.379 63.447 63.100 -0.054 0.000 0.765 13 P CB 0.489 32.167 31.700 -0.037 0.000 0.828 14 I N 2.987 123.491 120.570 -0.109 0.000 2.797 14 I HA 0.535 4.494 4.170 -0.352 0.000 0.307 14 I C -0.568 175.501 176.117 -0.080 0.000 1.033 14 I CA -1.039 60.210 61.300 -0.085 0.000 1.071 14 I CB 1.870 39.797 38.000 -0.122 0.000 1.255 14 I HN 0.129 nan 8.210 nan 0.000 0.445 15 L N 4.684 125.884 121.223 -0.039 0.000 2.580 15 L HA 0.512 4.641 4.340 -0.352 0.000 0.266 15 L C -1.269 175.622 176.870 0.034 0.000 0.955 15 L CA -0.412 54.415 54.840 -0.021 0.000 0.886 15 L CB 1.856 43.901 42.059 -0.023 0.000 1.263 15 L HN 0.266 nan 8.230 nan 0.000 0.406 16 V N 4.301 124.261 119.914 0.076 0.000 2.555 16 V HA 0.668 4.577 4.120 -0.352 0.000 0.302 16 V C -0.457 175.730 176.094 0.155 0.000 1.038 16 V CA -0.695 61.708 62.300 0.172 0.000 0.887 16 V CB 2.257 34.289 31.823 0.348 0.000 0.991 16 V HN 0.672 nan 8.190 nan 0.000 0.434 17 E N 4.438 124.733 120.200 0.159 0.000 2.260 17 E HA 0.461 4.600 4.350 -0.352 0.000 0.266 17 E C -1.693 175.002 176.600 0.158 0.000 0.887 17 E CA -0.661 55.820 56.400 0.135 0.000 0.777 17 E CB 3.041 32.791 29.700 0.084 0.000 1.205 17 E HN 0.362 nan 8.360 nan 0.000 0.414 18 L N 2.407 123.742 121.223 0.186 0.000 2.362 18 L HA 0.592 4.721 4.340 -0.352 0.000 0.271 18 L C -1.303 175.582 176.870 0.025 0.000 1.002 18 L CA -0.390 54.542 54.840 0.153 0.000 0.818 18 L CB 1.789 44.068 42.059 0.367 0.000 1.298 18 L HN 0.417 nan 8.230 nan 0.000 0.420 19 D N 3.069 123.406 120.400 -0.106 0.000 2.629 19 D HA 0.739 5.168 4.640 -0.352 0.000 0.250 19 D C -0.188 175.838 176.300 -0.457 0.000 1.126 19 D CA -0.016 53.841 54.000 -0.238 0.000 0.852 19 D CB 2.387 43.100 40.800 -0.143 0.000 1.335 19 D HN 0.826 nan 8.370 nan 0.000 0.518 20 G N 0.294 108.536 108.800 -0.929 0.000 2.766 20 G HA2 0.569 4.318 3.960 -0.352 0.000 0.288 20 G HA3 0.569 4.318 3.960 -0.352 0.000 0.288 20 G C -1.655 172.764 174.900 -0.801 0.000 1.408 20 G CA -0.501 43.978 45.100 -1.035 0.000 0.852 20 G HN 0.339 nan 8.290 nan 0.000 0.487 21 D N -0.569 119.603 120.400 -0.381 0.000 2.548 21 D HA 0.336 4.765 4.640 -0.352 0.000 0.214 21 D C -1.562 174.773 176.300 0.060 0.000 1.345 21 D CA -0.119 53.825 54.000 -0.093 0.000 0.945 21 D CB 2.044 42.795 40.800 -0.081 0.000 1.499 21 D HN 0.211 nan 8.370 nan 0.000 0.579 22 V N 4.217 124.252 119.914 0.201 0.000 2.444 22 V HA 0.289 4.198 4.120 -0.352 0.000 0.294 22 V C 0.693 176.937 176.094 0.251 0.000 1.022 22 V CA -0.643 61.787 62.300 0.216 0.000 0.850 22 V CB 1.439 33.306 31.823 0.073 0.000 0.992 22 V HN 0.689 nan 8.190 nan 0.000 0.426 23 N N 3.649 122.512 118.700 0.272 0.000 2.690 23 N HA -0.248 4.281 4.740 -0.352 0.000 0.249 23 N C 1.120 176.588 175.510 -0.070 0.000 1.125 23 N CA 2.301 55.461 53.050 0.182 0.000 0.794 23 N CB -0.908 37.761 38.487 0.303 0.000 1.152 23 N HN 1.436 nan 8.380 nan 0.000 0.571 24 G N -2.493 106.243 108.800 -0.107 0.000 2.284 24 G HA2 -0.254 3.495 3.960 -0.352 0.000 0.201 24 G HA3 -0.254 3.495 3.960 -0.352 0.000 0.201 24 G C -0.304 174.435 174.900 -0.267 0.000 0.998 24 G CA -0.005 44.957 45.100 -0.232 0.000 0.651 24 G HN 0.628 nan 8.290 nan 0.000 0.489 25 H N 2.271 121.386 119.070 0.074 0.000 3.004 25 H HA 0.500 4.844 4.556 -0.354 0.000 0.267 25 H C 0.550 175.980 175.328 0.170 0.000 1.165 25 H CA 0.155 56.263 56.048 0.099 0.000 1.450 25 H CB 0.501 30.310 29.762 0.080 0.000 1.488 25 H HN 0.235 nan 8.280 nan 0.000 0.478 26 K N 3.568 124.065 120.400 0.161 0.000 2.237 26 K HA 0.346 4.455 4.320 -0.352 0.000 0.270 26 K C -0.621 176.110 176.600 0.219 0.000 1.015 26 K CA -0.308 56.021 56.287 0.070 0.000 0.949 26 K CB 0.781 33.278 32.500 -0.006 0.000 0.976 26 K HN 0.470 nan 8.250 nan 0.000 0.472 27 F N -2.471 117.468 119.950 -0.019 0.000 2.779 27 F HA 0.614 4.913 4.527 -0.380 0.000 0.316 27 F C -1.121 174.672 175.800 -0.012 0.000 1.164 27 F CA -1.076 56.909 58.000 -0.025 0.000 0.924 27 F CB 1.397 40.357 39.000 -0.066 0.000 1.348 27 F HN 0.247 nan 8.300 nan 0.000 0.467 28 S N 0.690 116.533 115.700 0.240 0.000 2.536 28 S HA 0.723 4.982 4.470 -0.352 0.000 0.271 28 S C -1.392 173.361 174.600 0.256 0.000 1.134 28 S CA -0.604 57.684 58.200 0.147 0.000 0.897 28 S CB 1.854 65.100 63.200 0.076 0.000 1.094 28 S HN 1.351 nan 8.310 nan 0.000 0.473 29 V N 0.876 120.951 119.914 0.268 0.000 2.823 29 V HA 0.904 4.813 4.120 -0.352 0.000 0.312 29 V C -0.836 175.374 176.094 0.192 0.000 1.072 29 V CA -0.324 62.137 62.300 0.269 0.000 0.937 29 V CB 2.165 34.194 31.823 0.343 0.000 1.013 29 V HN 0.751 nan 8.190 nan 0.000 0.430 30 S N 3.530 119.332 115.700 0.169 0.000 2.530 30 S HA 0.804 5.063 4.470 -0.352 0.000 0.322 30 S C 0.117 174.777 174.600 0.101 0.000 1.085 30 S CA -0.039 58.229 58.200 0.114 0.000 1.096 30 S CB 1.200 64.442 63.200 0.070 0.000 0.988 30 S HN 1.421 nan 8.310 nan 0.000 0.466 31 G N 2.032 110.897 108.800 0.107 0.000 2.400 31 G HA2 0.705 4.453 3.960 -0.352 0.000 0.333 31 G HA3 0.705 4.453 3.960 -0.352 0.000 0.333 31 G C -0.970 173.820 174.900 -0.184 0.000 1.143 31 G CA -0.721 44.323 45.100 -0.093 0.000 0.914 31 G HN 0.621 nan 8.290 nan 0.000 0.480 32 E N 0.045 120.047 120.200 -0.330 0.000 2.372 32 E HA 0.764 4.903 4.350 -0.352 0.000 0.279 32 E C -0.034 176.391 176.600 -0.290 0.000 0.946 32 E CA -0.362 55.898 56.400 -0.233 0.000 0.769 32 E CB 1.441 31.053 29.700 -0.146 0.000 1.230 32 E HN 1.150 nan 8.360 nan 0.000 0.442 33 G N 1.138 109.798 108.800 -0.234 0.000 2.539 33 G HA2 0.523 4.272 3.960 -0.352 0.000 0.138 33 G HA3 0.523 4.272 3.960 -0.352 0.000 0.138 33 G C -1.559 173.218 174.900 -0.205 0.000 1.148 33 G CA -0.158 44.802 45.100 -0.233 0.000 1.057 33 G HN 0.904 nan 8.290 nan 0.000 0.511 34 E N -1.207 118.846 120.200 -0.244 0.000 2.372 34 E HA 0.581 4.720 4.350 -0.352 0.000 0.279 34 E C -0.650 175.719 176.600 -0.384 0.000 0.946 34 E CA -0.965 55.283 56.400 -0.254 0.000 0.769 34 E CB 1.911 31.521 29.700 -0.150 0.000 1.230 34 E HN 1.079 nan 8.360 nan 0.000 0.442 35 G N 0.798 109.269 108.800 -0.547 0.000 2.513 35 G HA2 0.474 4.222 3.960 -0.352 0.000 0.317 35 G HA3 0.474 4.222 3.960 -0.352 0.000 0.317 35 G C -1.458 173.350 174.900 -0.153 0.000 1.277 35 G CA -0.446 44.114 45.100 -0.900 0.000 0.955 35 G HN 0.448 nan 8.290 nan 0.000 0.484 36 D N 1.582 122.032 120.400 0.083 0.000 2.389 36 D HA 0.434 4.863 4.640 -0.352 0.000 0.256 36 D C 1.113 177.649 176.300 0.394 0.000 1.239 36 D CA -0.213 53.969 54.000 0.304 0.000 0.925 36 D CB 1.480 42.458 40.800 0.295 0.000 1.145 36 D HN 0.344 nan 8.370 nan 0.000 0.542 37 A N 2.402 125.522 122.820 0.500 0.000 1.972 37 A HA -0.124 3.985 4.320 -0.352 0.000 0.219 37 A C 1.979 179.694 177.584 0.219 0.000 1.169 37 A CA 1.599 53.855 52.037 0.366 0.000 0.635 37 A CB -0.330 18.862 19.000 0.319 0.000 0.810 37 A HN 0.549 nan 8.150 nan 0.000 0.446 38 T N -1.044 113.604 114.554 0.157 0.000 2.699 38 T HA -0.202 3.937 4.350 -0.352 0.000 0.268 38 T C 1.546 176.161 174.700 -0.142 0.000 1.036 38 T CA 2.098 64.173 62.100 -0.042 0.000 1.147 38 T CB -0.434 68.331 68.868 -0.171 0.000 0.862 38 T HN 0.660 nan 8.240 nan 0.000 0.446 39 Y N 0.274 120.664 120.300 0.150 0.000 2.503 39 Y HA 0.372 4.710 4.550 -0.354 0.000 0.278 39 Y C 1.975 177.993 175.900 0.196 0.000 1.111 39 Y CA 0.015 58.215 58.100 0.166 0.000 1.270 39 Y CB -0.035 38.540 38.460 0.192 0.000 1.063 39 Y HN 0.320 nan 8.280 nan 0.000 0.548 40 G N 1.327 110.315 108.800 0.314 0.000 2.182 40 G HA2 -0.285 3.464 3.960 -0.352 0.000 0.248 40 G HA3 -0.285 3.464 3.960 -0.352 0.000 0.248 40 G C -0.159 174.851 174.900 0.182 0.000 1.042 40 G CA 0.254 45.498 45.100 0.239 0.000 0.775 40 G HN 0.465 nan 8.290 nan 0.000 0.501 41 K N -0.416 120.053 120.400 0.115 0.000 2.324 41 K HA 0.830 4.938 4.320 -0.352 0.000 0.253 41 K C -0.414 176.036 176.600 -0.250 0.000 0.932 41 K CA -1.279 54.872 56.287 -0.226 0.000 0.799 41 K CB 2.053 34.340 32.500 -0.355 0.000 1.154 41 K HN 0.123 nan 8.250 nan 0.000 0.425 42 L N 2.164 123.172 121.223 -0.358 0.000 2.322 42 L HA 0.359 4.488 4.340 -0.352 0.000 0.281 42 L C -0.423 176.250 176.870 -0.330 0.000 1.014 42 L CA -0.702 53.935 54.840 -0.340 0.000 0.815 42 L CB 2.191 44.100 42.059 -0.251 0.000 1.247 42 L HN 0.754 nan 8.230 nan 0.000 0.421 43 T N 4.847 119.221 114.554 -0.301 0.000 3.149 43 T HA 0.549 4.688 4.350 -0.352 0.000 0.373 43 T C -0.334 174.194 174.700 -0.286 0.000 1.364 43 T CA -0.230 61.715 62.100 -0.259 0.000 1.110 43 T CB -0.134 68.605 68.868 -0.214 0.000 1.127 43 T HN 0.247 nan 8.240 nan 0.000 0.576 44 L N 2.936 123.966 121.223 -0.322 0.000 2.346 44 L HA 0.621 4.749 4.340 -0.352 0.000 0.276 44 L C 0.077 176.531 176.870 -0.693 0.000 1.006 44 L CA -0.880 53.648 54.840 -0.520 0.000 0.817 44 L CB 2.014 43.710 42.059 -0.605 0.000 1.272 44 L HN 0.211 nan 8.230 nan 0.000 0.421 45 K N 2.945 122.906 120.400 -0.731 0.000 2.376 45 K HA 0.521 4.630 4.320 -0.352 0.000 0.257 45 K C -1.619 174.522 176.600 -0.766 0.000 0.939 45 K CA -0.551 55.363 56.287 -0.622 0.000 0.809 45 K CB 1.141 33.460 32.500 -0.302 0.000 1.121 45 K HN 0.248 nan 8.250 nan 0.000 0.425 46 F N 4.783 124.575 119.950 -0.264 0.000 2.415 46 F HA 0.404 4.838 4.527 -0.156 0.000 0.348 46 F C 0.316 176.043 175.800 -0.122 0.000 1.119 46 F CA -0.954 56.879 58.000 -0.278 0.000 1.069 46 F CB 0.877 39.595 39.000 -0.471 0.000 1.124 46 F HN 0.182 nan 8.300 nan 0.000 0.472 47 I N 2.815 123.516 120.570 0.219 0.000 2.404 47 I HA 0.137 4.096 4.170 -0.352 0.000 0.293 47 I C -0.269 176.101 176.117 0.421 0.000 0.992 47 I CA -0.889 60.575 61.300 0.274 0.000 1.149 47 I CB 1.422 39.496 38.000 0.123 0.000 1.315 47 I HN 0.600 nan 8.210 nan 0.000 0.446 48 C N 6.679 126.291 119.300 0.520 0.000 2.442 48 C HA 0.209 4.457 4.460 -0.352 0.000 0.362 48 C C 1.907 177.020 174.990 0.206 0.000 1.242 48 C CA -0.108 59.101 59.018 0.318 0.000 1.741 48 C CB -0.922 26.928 27.740 0.184 0.000 2.378 48 C HN 0.972 nan 8.230 nan 0.000 0.549 49 T N 0.800 115.457 114.554 0.171 0.000 3.055 49 T HA -0.093 4.046 4.350 -0.352 0.000 0.265 49 T C 1.193 175.950 174.700 0.095 0.000 1.111 49 T CA 1.414 63.584 62.100 0.117 0.000 1.118 49 T CB -0.455 68.472 68.868 0.099 0.000 0.909 49 T HN 0.841 nan 8.240 nan 0.000 0.501 50 T N -1.450 113.169 114.554 0.108 0.000 3.278 50 T HA 0.594 4.733 4.350 -0.352 0.000 0.251 50 T C 1.421 176.163 174.700 0.070 0.000 1.039 50 T CA 0.082 62.236 62.100 0.089 0.000 0.935 50 T CB -0.394 68.544 68.868 0.117 0.000 1.034 50 T HN 0.792 nan 8.240 nan 0.000 0.575 51 G N 1.575 110.417 108.800 0.069 0.000 3.035 51 G HA2 -0.163 3.586 3.960 -0.352 0.000 0.242 51 G HA3 -0.163 3.586 3.960 -0.352 0.000 0.242 51 G C -0.701 174.229 174.900 0.050 0.000 1.524 51 G CA -0.455 44.676 45.100 0.052 0.000 1.038 51 G HN 0.640 nan 8.290 nan 0.000 0.561 52 K N 0.329 120.730 120.400 0.000 0.000 2.156 52 K HA 0.733 4.842 4.320 -0.352 0.000 0.254 52 K C -0.216 176.290 176.600 -0.156 0.000 0.950 52 K CA -0.683 55.576 56.287 -0.047 0.000 0.849 52 K CB 1.545 34.006 32.500 -0.065 0.000 1.100 52 K HN 0.408 nan 8.250 nan 0.000 0.434 53 L N 6.241 127.293 121.223 -0.285 0.000 2.278 53 L HA 0.289 4.418 4.340 -0.352 0.000 0.287 53 L C -1.543 175.040 176.870 -0.478 0.000 1.072 53 L CA -1.804 52.685 54.840 -0.585 0.000 0.819 53 L CB 1.312 42.759 42.059 -1.019 0.000 1.176 53 L HN 0.602 nan 8.230 nan 0.000 0.435 54 P HA -0.080 nan 4.420 nan 0.000 0.228 54 P C 0.149 177.284 177.300 -0.275 0.000 1.151 54 P CA 0.776 63.662 63.100 -0.357 0.000 0.770 54 P CB 0.069 31.562 31.700 -0.344 0.000 0.786 55 V N -5.699 113.888 119.914 -0.544 0.000 3.074 55 V HA 0.657 4.566 4.120 -0.352 0.000 0.314 55 V C -3.149 172.507 176.094 -0.731 0.000 1.117 55 V CA -3.491 58.409 62.300 -0.667 0.000 1.014 55 V CB 1.361 32.852 31.823 -0.552 0.000 1.057 55 V HN -0.357 nan 8.190 nan 0.000 0.438 56 P HA 0.195 nan 4.420 nan 0.000 0.271 56 P C -0.107 177.129 177.300 -0.106 0.000 1.226 56 P CA 0.225 63.093 63.100 -0.387 0.000 0.765 56 P CB 0.365 31.866 31.700 -0.332 0.000 0.835 57 W N 4.988 126.303 121.300 0.025 0.000 2.313 57 W HA -0.174 4.214 4.660 -0.453 0.000 0.293 57 W C -0.751 175.849 176.519 0.135 0.000 1.216 57 W CA 1.328 58.753 57.345 0.133 0.000 1.223 57 W CB -2.306 27.326 29.460 0.286 0.000 1.138 57 W HN 0.566 nan 8.180 nan 0.000 0.535 58 P HA -0.193 nan 4.420 nan 0.000 0.218 58 P C 1.664 179.262 177.300 0.497 0.000 1.148 58 P CA 2.794 66.139 63.100 0.409 0.000 0.822 58 P CB -0.468 31.508 31.700 0.460 0.000 0.784 59 T N -3.223 111.459 114.554 0.214 0.000 2.962 59 T HA -0.063 4.075 4.350 -0.352 0.000 0.270 59 T C 1.430 176.410 174.700 0.465 0.000 1.088 59 T CA 0.963 63.251 62.100 0.312 0.000 1.127 59 T CB -1.021 67.894 68.868 0.078 0.000 0.883 59 T HN 0.088 nan 8.240 nan 0.000 0.493 60 L N 0.528 121.855 121.223 0.174 0.000 2.628 60 L HA 0.294 4.423 4.340 -0.352 0.000 0.229 60 L C 2.221 178.866 176.870 -0.374 0.000 1.137 60 L CA -0.194 54.502 54.840 -0.240 0.000 0.909 60 L CB 0.006 41.653 42.059 -0.687 0.000 1.137 60 L HN 0.120 nan 8.230 nan 0.000 0.470 61 V N 0.292 120.201 119.914 -0.009 0.000 2.358 61 V HA -0.236 3.673 4.120 -0.352 0.000 0.246 61 V C 2.727 178.832 176.094 0.018 0.000 1.047 61 V CA 2.539 64.802 62.300 -0.062 0.000 1.035 61 V CB -0.529 31.016 31.823 -0.462 0.000 0.658 61 V HN 0.663 nan 8.190 nan 0.000 0.452 62 T N -3.605 111.053 114.554 0.173 0.000 2.995 62 T HA -0.151 3.988 4.350 -0.352 0.000 0.269 62 T C 1.707 176.528 174.700 0.200 0.000 1.091 62 T CA 1.680 63.934 62.100 0.257 0.000 1.128 62 T CB -0.422 68.729 68.868 0.472 0.000 0.891 62 T HN 0.416 nan 8.240 nan 0.000 0.492 63 T N 1.285 115.872 114.554 0.055 0.000 2.857 63 T HA 0.231 4.370 4.350 -0.352 0.000 0.266 63 T C 0.266 174.967 174.700 0.002 0.000 1.048 63 T CA 0.543 62.627 62.100 -0.026 0.000 1.139 63 T CB -0.290 68.455 68.868 -0.205 0.000 0.874 63 T HN 0.331 nan 8.240 nan 0.000 0.455 69 Q N 0.507 120.301 119.800 -0.010 0.000 2.561 69 Q HA -0.102 4.027 4.340 -0.352 0.000 0.217 69 Q C 1.989 177.624 176.000 -0.607 0.000 0.980 69 Q CA 1.751 57.293 55.803 -0.435 0.000 0.927 69 Q CB -0.080 28.073 28.738 -0.974 0.000 0.980 69 Q HN 1.141 nan 8.270 nan 0.000 0.525 70 C N -1.752 117.364 119.300 -0.307 0.000 2.511 70 C HA 0.090 4.339 4.460 -0.352 0.000 0.277 70 C C 1.221 175.718 174.990 -0.820 0.000 1.451 70 C CA -0.475 58.258 59.018 -0.475 0.000 1.735 70 C CB -1.395 26.123 27.740 -0.369 0.000 1.704 70 C HN 0.228 nan 8.230 nan 0.000 0.571 71 F N 1.354 121.190 119.950 -0.190 0.000 2.653 71 F HA 0.287 4.600 4.527 -0.357 0.000 0.304 71 F C 1.426 177.212 175.800 -0.024 0.000 1.092 71 F CA -0.271 57.689 58.000 -0.067 0.000 1.279 71 F CB -0.215 38.805 39.000 0.033 0.000 1.044 71 F HN 0.006 nan 8.300 nan 0.000 0.564 72 S N 1.138 116.883 115.700 0.075 0.000 2.563 72 S HA 0.067 4.326 4.470 -0.352 0.000 0.284 72 S C 0.502 175.205 174.600 0.171 0.000 1.331 72 S CA -0.378 57.876 58.200 0.090 0.000 1.047 72 S CB 0.538 63.791 63.200 0.089 0.000 0.859 72 S HN 0.261 nan 8.310 nan 0.000 0.514 73 R N 1.885 122.445 120.500 0.100 0.000 2.207 73 R HA 0.219 4.348 4.340 -0.352 0.000 0.334 73 R C -1.604 174.715 176.300 0.032 0.000 1.013 73 R CA -0.288 55.879 56.100 0.112 0.000 0.858 73 R CB 0.224 30.578 30.300 0.091 0.000 1.094 73 R HN 0.568 nan 8.270 nan 0.000 0.457 74 Y N 6.178 126.477 120.300 -0.003 0.000 2.367 74 Y HA 0.247 4.584 4.550 -0.355 0.000 0.342 74 Y C -1.560 174.312 175.900 -0.047 0.000 0.979 74 Y CA -2.471 55.611 58.100 -0.030 0.000 1.161 74 Y CB 1.045 39.491 38.460 -0.024 0.000 1.155 74 Y HN 0.524 nan 8.280 nan 0.000 0.503 75 P HA -0.114 nan 4.420 nan 0.000 0.263 75 P C 0.096 177.399 177.300 0.005 0.000 1.175 75 P CA 0.231 63.329 63.100 -0.004 0.000 0.761 75 P CB 1.166 32.852 31.700 -0.023 0.000 0.794 76 D N 1.036 121.483 120.400 0.077 0.000 2.220 76 D HA -0.217 4.212 4.640 -0.352 0.000 0.198 76 D C 1.667 178.028 176.300 0.101 0.000 1.001 76 D CA 1.588 55.638 54.000 0.083 0.000 0.875 76 D CB -0.513 40.339 40.800 0.086 0.000 0.921 76 D HN 0.655 nan 8.370 nan 0.000 0.454 77 H N -0.374 118.730 119.070 0.055 0.000 2.548 77 H HA 0.082 4.428 4.556 -0.351 0.000 0.268 77 H C 1.251 176.642 175.328 0.106 0.000 0.975 77 H CA 0.509 56.593 56.048 0.060 0.000 1.195 77 H CB -0.245 29.538 29.762 0.035 0.000 1.397 77 H HN 0.277 nan 8.280 nan 0.000 0.572 78 M N -0.531 118.896 119.600 -0.287 0.000 2.603 78 M HA 0.362 4.631 4.480 -0.352 0.000 0.380 78 M C 0.601 177.028 176.300 0.212 0.000 1.158 78 M CA -0.420 54.870 55.300 -0.016 0.000 0.921 78 M CB 0.810 33.232 32.600 -0.298 0.000 1.417 78 M HN -0.185 nan 8.290 nan 0.000 0.523 79 K N 1.518 121.981 120.400 0.106 0.000 2.152 79 K HA -0.160 3.949 4.320 -0.352 0.000 0.206 79 K C 1.985 178.523 176.600 -0.103 0.000 1.048 79 K CA 1.561 57.853 56.287 0.008 0.000 0.933 79 K CB -0.153 32.347 32.500 0.000 0.000 0.721 79 K HN 0.593 nan 8.250 nan 0.000 0.447 80 Q N 0.774 120.519 119.800 -0.093 0.000 2.443 80 Q HA -0.185 3.944 4.340 -0.352 0.000 0.213 80 Q C 0.394 176.151 176.000 -0.405 0.000 0.982 80 Q CA 1.521 57.180 55.803 -0.240 0.000 0.894 80 Q CB 0.020 28.600 28.738 -0.263 0.000 0.947 80 Q HN 0.552 nan 8.270 nan 0.000 0.480 81 H N -0.658 118.311 119.070 -0.168 0.000 2.586 81 H HA 0.151 4.495 4.556 -0.353 0.000 0.273 81 H C -0.625 174.520 175.328 -0.304 0.000 0.997 81 H CA -0.014 55.902 56.048 -0.220 0.000 1.177 81 H CB 0.460 30.041 29.762 -0.303 0.000 1.471 81 H HN 0.105 nan 8.280 nan 0.000 0.538 82 D N 0.440 120.554 120.400 -0.476 0.000 2.494 82 D HA -0.054 4.375 4.640 -0.352 0.000 0.217 82 D C 0.914 176.999 176.300 -0.358 0.000 1.153 82 D CA -0.403 53.139 54.000 -0.763 0.000 0.954 82 D CB -0.350 39.755 40.800 -1.159 0.000 1.034 82 D HN 0.180 nan 8.370 nan 0.000 0.518 83 F N 3.477 123.170 119.950 -0.427 0.000 2.095 83 F HA -0.201 4.112 4.527 -0.357 0.000 0.298 83 F C 1.262 176.787 175.800 -0.460 0.000 1.104 83 F CA 1.544 59.261 58.000 -0.472 0.000 1.232 83 F CB -0.289 38.337 39.000 -0.624 0.000 0.987 83 F HN 0.253 nan 8.300 nan 0.000 0.475 84 F N 0.988 120.704 119.950 -0.390 0.000 2.120 84 F HA -0.192 4.128 4.527 -0.344 0.000 0.300 84 F C 2.360 177.941 175.800 -0.364 0.000 1.095 84 F CA 1.898 59.574 58.000 -0.541 0.000 1.249 84 F CB -0.978 37.845 39.000 -0.295 0.000 0.995 84 F HN -0.084 nan 8.300 nan 0.000 0.480 85 K N -0.018 120.268 120.400 -0.190 0.000 2.305 85 K HA -0.035 4.074 4.320 -0.352 0.000 0.199 85 K C 2.205 178.754 176.600 -0.086 0.000 1.047 85 K CA 1.128 57.316 56.287 -0.165 0.000 0.976 85 K CB -0.217 32.121 32.500 -0.270 0.000 0.765 85 K HN 0.314 nan 8.250 nan 0.000 0.474 86 S N 0.942 116.501 115.700 -0.235 0.000 2.406 86 S HA -0.027 4.232 4.470 -0.352 0.000 0.228 86 S C 2.171 176.654 174.600 -0.194 0.000 1.020 86 S CA 0.695 58.776 58.200 -0.199 0.000 0.965 86 S CB -0.103 62.962 63.200 -0.225 0.000 0.798 86 S HN 0.223 nan 8.310 nan 0.000 0.488 87 A N 1.263 123.877 122.820 -0.342 0.000 2.259 87 A HA 0.265 4.374 4.320 -0.352 0.000 0.212 87 A C 0.923 178.518 177.584 0.019 0.000 1.178 87 A CA 0.553 52.458 52.037 -0.220 0.000 0.734 87 A CB -0.541 18.271 19.000 -0.312 0.000 0.774 87 A HN 0.501 nan 8.150 nan 0.000 0.481 88 M N -0.574 119.069 119.600 0.072 0.000 2.478 88 M HA 0.282 4.551 4.480 -0.352 0.000 0.327 88 M C -1.738 174.553 176.300 -0.014 0.000 1.187 88 M CA -2.431 52.948 55.300 0.132 0.000 1.022 88 M CB 0.811 33.610 32.600 0.331 0.000 1.629 88 M HN -0.086 nan 8.290 nan 0.000 0.461 89 P HA -0.008 nan 4.420 nan 0.000 0.231 89 P C 0.509 177.872 177.300 0.106 0.000 1.168 89 P CA 1.093 64.180 63.100 -0.023 0.000 0.779 89 P CB 0.234 31.828 31.700 -0.175 0.000 0.844 90 E N 0.098 120.334 120.200 0.060 0.000 2.204 90 E HA 0.139 4.278 4.350 -0.352 0.000 0.195 90 E C 1.287 177.934 176.600 0.078 0.000 0.990 90 E CA 0.925 57.363 56.400 0.064 0.000 0.821 90 E CB -0.590 29.136 29.700 0.043 0.000 0.750 90 E HN 0.303 nan 8.360 nan 0.000 0.477 91 G N -0.282 108.579 108.800 0.102 0.000 2.698 91 G HA2 -0.188 3.561 3.960 -0.352 0.000 0.225 91 G HA3 -0.188 3.561 3.960 -0.352 0.000 0.225 91 G C -0.782 174.205 174.900 0.145 0.000 1.345 91 G CA -0.399 44.752 45.100 0.084 0.000 0.871 91 G HN 0.254 nan 8.290 nan 0.000 0.540 92 Y N -3.751 116.621 120.300 0.120 0.000 2.669 92 Y HA 0.810 5.144 4.550 -0.359 0.000 0.335 92 Y C -0.262 175.751 175.900 0.188 0.000 1.116 92 Y CA -1.552 56.652 58.100 0.173 0.000 1.081 92 Y CB 1.264 39.882 38.460 0.263 0.000 1.297 92 Y HN 0.780 nan 8.280 nan 0.000 0.484 93 V N 2.116 122.249 119.914 0.365 0.000 2.376 93 V HA 0.330 4.238 4.120 -0.352 0.000 0.287 93 V C -0.702 175.623 176.094 0.385 0.000 1.015 93 V CA -0.583 61.872 62.300 0.258 0.000 0.834 93 V CB 1.162 33.096 31.823 0.185 0.000 1.001 93 V HN 0.816 nan 8.190 nan 0.000 0.428 94 Q N 3.797 123.820 119.800 0.371 0.000 2.257 94 Q HA 0.511 4.640 4.340 -0.352 0.000 0.255 94 Q C -0.743 175.399 176.000 0.237 0.000 0.920 94 Q CA -0.336 55.692 55.803 0.375 0.000 0.927 94 Q CB 1.324 30.326 28.738 0.441 0.000 1.229 94 Q HN 0.759 nan 8.270 nan 0.000 0.433 95 E N 3.288 123.609 120.200 0.202 0.000 2.248 95 E HA 0.511 4.649 4.350 -0.352 0.000 0.267 95 E C -1.081 175.607 176.600 0.147 0.000 0.877 95 E CA -0.722 55.766 56.400 0.148 0.000 0.759 95 E CB 2.076 31.845 29.700 0.115 0.000 1.182 95 E HN 0.431 nan 8.360 nan 0.000 0.418 96 R N 0.884 121.460 120.500 0.126 0.000 2.836 96 R HA 0.568 4.697 4.340 -0.352 0.000 0.269 96 R C -1.020 175.331 176.300 0.086 0.000 1.010 96 R CA -0.923 55.243 56.100 0.110 0.000 0.930 96 R CB 2.416 32.775 30.300 0.098 0.000 1.218 96 R HN 0.369 nan 8.270 nan 0.000 0.473 97 T N 2.199 116.805 114.554 0.086 0.000 2.864 97 T HA 0.433 4.572 4.350 -0.352 0.000 0.310 97 T C -0.005 174.670 174.700 -0.042 0.000 1.040 97 T CA -0.463 61.689 62.100 0.087 0.000 0.977 97 T CB 0.430 69.384 68.868 0.142 0.000 0.976 97 T HN 0.293 nan 8.240 nan 0.000 0.459 98 I N 2.995 123.443 120.570 -0.203 0.000 2.304 98 I HA 0.328 4.286 4.170 -0.352 0.000 0.291 98 I C 0.561 176.377 176.117 -0.501 0.000 1.018 98 I CA -0.394 60.521 61.300 -0.641 0.000 1.260 98 I CB 1.153 38.718 38.000 -0.726 0.000 1.390 98 I HN 0.481 nan 8.210 nan 0.000 0.475 99 S N 7.673 123.085 115.700 -0.480 0.000 2.528 99 S HA 0.452 4.711 4.470 -0.352 0.000 0.303 99 S C -0.467 173.911 174.600 -0.370 0.000 1.123 99 S CA -0.618 57.420 58.200 -0.270 0.000 1.138 99 S CB -0.034 63.178 63.200 0.019 0.000 0.984 99 S HN 0.325 nan 8.310 nan 0.000 0.474 100 F N 4.158 124.018 119.950 -0.149 0.000 2.487 100 F HA 0.250 4.540 4.527 -0.394 0.000 0.364 100 F C 1.130 176.885 175.800 -0.074 0.000 1.126 100 F CA -0.225 57.720 58.000 -0.092 0.000 1.135 100 F CB 0.383 39.343 39.000 -0.066 0.000 1.127 100 F HN 0.484 nan 8.300 nan 0.000 0.559 101 K N 4.243 124.689 120.400 0.076 0.000 2.504 101 K HA -0.156 3.953 4.320 -0.352 0.000 0.278 101 K C 0.375 177.011 176.600 0.060 0.000 1.025 101 K CA 0.597 56.912 56.287 0.047 0.000 1.093 101 K CB 0.128 32.649 32.500 0.036 0.000 0.873 101 K HN 0.722 nan 8.250 nan 0.000 0.483 102 D N 1.528 121.944 120.400 0.026 0.000 3.059 102 D HA -0.210 4.219 4.640 -0.352 0.000 0.220 102 D C -0.336 175.969 176.300 0.008 0.000 1.169 102 D CA 1.567 55.577 54.000 0.016 0.000 0.902 102 D CB -0.419 40.395 40.800 0.024 0.000 1.116 102 D HN 0.742 nan 8.370 nan 0.000 0.417 103 D N -2.010 118.388 120.400 -0.003 0.000 3.455 103 D HA 0.530 4.959 4.640 -0.352 0.000 0.320 103 D C 0.768 176.922 176.300 -0.243 0.000 1.401 103 D CA 0.380 54.341 54.000 -0.065 0.000 0.982 103 D CB 0.268 41.080 40.800 0.020 0.000 1.397 103 D HN -0.004 nan 8.370 nan 0.000 0.607 104 G N -0.926 107.458 108.800 -0.694 0.000 2.489 104 G HA2 0.469 4.218 3.960 -0.352 0.000 0.271 104 G HA3 0.469 4.218 3.960 -0.352 0.000 0.271 104 G C -0.638 173.864 174.900 -0.664 0.000 1.427 104 G CA -0.187 44.146 45.100 -1.278 0.000 1.057 104 G HN 0.699 nan 8.290 nan 0.000 0.532 105 N N -2.712 115.689 118.700 -0.499 0.000 2.324 105 N HA 0.420 4.948 4.740 -0.352 0.000 0.285 105 N C -1.657 174.098 175.510 0.410 0.000 1.076 105 N CA -0.819 52.254 53.050 0.038 0.000 0.864 105 N CB 1.456 39.941 38.487 -0.003 0.000 1.632 105 N HN 0.320 nan 8.380 nan 0.000 0.478 106 Y N 0.413 120.938 120.300 0.376 0.000 2.354 106 Y HA 0.565 4.870 4.550 -0.409 0.000 0.322 106 Y C 0.215 176.179 175.900 0.106 0.000 1.253 106 Y CA -0.777 57.487 58.100 0.272 0.000 1.272 106 Y CB 1.054 39.654 38.460 0.233 0.000 1.255 106 Y HN 0.344 nan 8.280 nan 0.000 0.500 107 K N 1.457 122.009 120.400 0.253 0.000 2.507 107 K HA 0.441 4.550 4.320 -0.352 0.000 0.251 107 K C -0.680 175.982 176.600 0.103 0.000 0.943 107 K CA -0.447 55.920 56.287 0.134 0.000 0.794 107 K CB 2.175 34.731 32.500 0.093 0.000 1.188 107 K HN 0.848 nan 8.250 nan 0.000 0.428 108 T N -0.434 114.173 114.554 0.088 0.000 2.907 108 T HA 0.707 4.846 4.350 -0.352 0.000 0.290 108 T C -0.539 174.205 174.700 0.073 0.000 1.066 108 T CA -0.960 61.178 62.100 0.063 0.000 1.012 108 T CB 2.644 71.552 68.868 0.067 0.000 1.184 108 T HN 0.515 nan 8.240 nan 0.000 0.522 109 R N -0.009 120.531 120.500 0.066 0.000 2.536 109 R HA 0.660 4.789 4.340 -0.352 0.000 0.269 109 R C -1.969 174.377 176.300 0.077 0.000 1.113 109 R CA -0.543 55.603 56.100 0.077 0.000 0.948 109 R CB 1.839 32.173 30.300 0.057 0.000 1.237 109 R HN 1.145 nan 8.270 nan 0.000 0.441 110 A N 3.097 125.977 122.820 0.100 0.000 2.587 110 A HA 0.557 4.666 4.320 -0.352 0.000 0.293 110 A C -1.568 176.062 177.584 0.076 0.000 1.087 110 A CA -0.766 51.325 52.037 0.089 0.000 0.692 110 A CB 2.010 21.079 19.000 0.114 0.000 1.291 110 A HN 0.697 nan 8.150 nan 0.000 0.407 111 E N 0.659 120.882 120.200 0.038 0.000 2.185 111 E HA 0.505 4.644 4.350 -0.352 0.000 0.261 111 E C -1.362 175.199 176.600 -0.067 0.000 0.879 111 E CA -0.666 55.730 56.400 -0.007 0.000 0.756 111 E CB 2.237 31.943 29.700 0.011 0.000 1.152 111 E HN 0.359 nan 8.360 nan 0.000 0.416 112 V N 4.646 124.417 119.914 -0.239 0.000 2.370 112 V HA 0.463 4.371 4.120 -0.352 0.000 0.283 112 V C -0.096 175.814 176.094 -0.305 0.000 1.023 112 V CA -0.465 61.641 62.300 -0.323 0.000 0.857 112 V CB 0.707 32.159 31.823 -0.618 0.000 0.985 112 V HN 0.673 nan 8.190 nan 0.000 0.443 113 K N 3.326 123.663 120.400 -0.105 0.000 2.642 113 K HA 0.540 4.649 4.320 -0.352 0.000 0.290 113 K C -1.608 175.025 176.600 0.055 0.000 1.006 113 K CA -0.913 55.388 56.287 0.024 0.000 0.869 113 K CB 1.318 33.836 32.500 0.031 0.000 1.499 113 K HN 0.199 nan 8.250 nan 0.000 0.403 114 F N 1.375 121.324 119.950 -0.003 0.000 2.382 114 F HA 0.273 4.593 4.527 -0.346 0.000 0.331 114 F C 0.183 175.979 175.800 -0.007 0.000 1.121 114 F CA 0.266 58.259 58.000 -0.012 0.000 1.183 114 F CB 1.099 40.070 39.000 -0.049 0.000 1.207 114 F HN 0.424 nan 8.300 nan 0.000 0.555 115 E N 1.721 121.997 120.200 0.126 0.000 2.502 115 E HA 0.416 4.555 4.350 -0.352 0.000 0.261 115 E C 0.312 176.964 176.600 0.087 0.000 0.974 115 E CA -0.279 56.170 56.400 0.081 0.000 0.795 115 E CB 1.331 31.050 29.700 0.032 0.000 1.385 115 E HN 0.833 nan 8.360 nan 0.000 0.400 116 G N 3.958 112.821 108.800 0.104 0.000 2.566 116 G HA2 -0.388 3.361 3.960 -0.352 0.000 0.280 116 G HA3 -0.388 3.361 3.960 -0.352 0.000 0.280 116 G C 0.623 175.624 174.900 0.167 0.000 1.225 116 G CA 0.545 45.702 45.100 0.095 0.000 0.966 116 G HN 0.705 nan 8.290 nan 0.000 0.560 117 D N 0.506 120.980 120.400 0.122 0.000 2.347 117 D HA 0.127 4.556 4.640 -0.352 0.000 0.215 117 D C 1.487 177.872 176.300 0.141 0.000 0.976 117 D CA 1.847 55.947 54.000 0.166 0.000 0.884 117 D CB -0.546 40.308 40.800 0.089 0.000 0.915 117 D HN 1.040 nan 8.370 nan 0.000 0.526 118 T N -1.792 112.775 114.554 0.022 0.000 2.943 118 T HA 0.489 4.628 4.350 -0.352 0.000 0.284 118 T C -0.235 174.246 174.700 -0.364 0.000 1.015 118 T CA -1.168 60.858 62.100 -0.123 0.000 1.042 118 T CB 1.661 70.487 68.868 -0.070 0.000 1.055 118 T HN 0.091 nan 8.240 nan 0.000 0.500 119 L N 2.895 123.843 121.223 -0.458 0.000 2.264 119 L HA 0.679 4.808 4.340 -0.352 0.000 0.289 119 L C -1.098 175.673 176.870 -0.164 0.000 1.044 119 L CA -0.564 53.957 54.840 -0.531 0.000 0.807 119 L CB 0.917 42.754 42.059 -0.369 0.000 1.192 119 L HN 0.617 nan 8.230 nan 0.000 0.425 120 V N 4.487 124.330 119.914 -0.117 0.000 2.417 120 V HA 0.377 4.286 4.120 -0.352 0.000 0.291 120 V C -0.322 175.777 176.094 0.009 0.000 1.024 120 V CA -0.705 61.579 62.300 -0.026 0.000 0.861 120 V CB 1.526 33.337 31.823 -0.020 0.000 0.985 120 V HN 0.770 nan 8.190 nan 0.000 0.436 121 N N 4.813 123.551 118.700 0.064 0.000 2.527 121 N HA 0.291 4.820 4.740 -0.352 0.000 0.236 121 N C -0.316 175.255 175.510 0.102 0.000 0.999 121 N CA -0.330 52.774 53.050 0.091 0.000 0.935 121 N CB 0.525 39.111 38.487 0.165 0.000 1.132 121 N HN 0.569 nan 8.380 nan 0.000 0.511 122 R N 3.652 124.193 120.500 0.068 0.000 2.229 122 R HA 0.505 4.634 4.340 -0.352 0.000 0.328 122 R C -0.261 176.082 176.300 0.072 0.000 1.009 122 R CA -0.424 55.716 56.100 0.067 0.000 0.864 122 R CB 0.912 31.237 30.300 0.042 0.000 1.085 122 R HN 0.534 nan 8.270 nan 0.000 0.453 123 I N 0.977 121.596 120.570 0.083 0.000 2.785 123 I HA 0.441 4.400 4.170 -0.352 0.000 0.302 123 I C -0.409 175.722 176.117 0.022 0.000 1.069 123 I CA -0.984 60.358 61.300 0.070 0.000 1.045 123 I CB 2.478 40.542 38.000 0.107 0.000 1.236 123 I HN 0.417 nan 8.210 nan 0.000 0.429 124 E N 4.059 124.256 120.200 -0.005 0.000 2.292 124 E HA 0.663 4.802 4.350 -0.352 0.000 0.272 124 E C -1.570 174.991 176.600 -0.066 0.000 0.881 124 E CA -0.694 55.676 56.400 -0.051 0.000 0.754 124 E CB 3.478 33.158 29.700 -0.033 0.000 1.201 124 E HN 0.449 nan 8.360 nan 0.000 0.425 125 L N 1.827 122.967 121.223 -0.139 0.000 2.401 125 L HA 0.632 4.761 4.340 -0.352 0.000 0.266 125 L C -1.628 175.168 176.870 -0.122 0.000 0.991 125 L CA -0.539 54.220 54.840 -0.134 0.000 0.818 125 L CB 1.497 43.417 42.059 -0.231 0.000 1.321 125 L HN 0.314 nan 8.230 nan 0.000 0.413 126 K N 3.115 123.501 120.400 -0.023 0.000 2.578 126 K HA 0.559 4.668 4.320 -0.352 0.000 0.250 126 K C -1.030 175.669 176.600 0.164 0.000 0.955 126 K CA -0.483 55.821 56.287 0.029 0.000 0.825 126 K CB 1.917 34.436 32.500 0.031 0.000 1.151 126 K HN 0.890 nan 8.250 nan 0.000 0.432 127 G N 4.174 113.127 108.800 0.255 0.000 2.416 127 G HA2 0.699 4.448 3.960 -0.352 0.000 0.329 127 G HA3 0.699 4.448 3.960 -0.352 0.000 0.329 127 G C -0.431 174.771 174.900 0.503 0.000 1.173 127 G CA -0.700 44.775 45.100 0.624 0.000 0.929 127 G HN 0.615 nan 8.290 nan 0.000 0.475 128 I N -1.854 118.951 120.570 0.391 0.000 3.174 128 I HA 0.724 4.682 4.170 -0.352 0.000 0.313 128 I C -0.354 175.777 176.117 0.022 0.000 1.155 128 I CA -1.041 60.385 61.300 0.211 0.000 0.977 128 I CB 2.558 40.614 38.000 0.093 0.000 1.248 128 I HN 0.443 nan 8.210 nan 0.000 0.453 129 D N 0.383 120.789 120.400 0.010 0.000 3.059 129 D HA -0.211 4.218 4.640 -0.352 0.000 0.220 129 D C -0.524 175.640 176.300 -0.227 0.000 1.169 129 D CA 1.225 55.161 54.000 -0.107 0.000 0.902 129 D CB -1.456 39.252 40.800 -0.153 0.000 1.116 129 D HN 0.428 nan 8.370 nan 0.000 0.417 130 F N 1.059 121.036 119.950 0.044 0.000 2.484 130 F HA 0.157 4.474 4.527 -0.350 0.000 0.360 130 F C 1.635 177.442 175.800 0.012 0.000 1.101 130 F CA 0.104 58.111 58.000 0.012 0.000 1.251 130 F CB 0.536 39.541 39.000 0.009 0.000 1.132 130 F HN -0.369 nan 8.300 nan 0.000 0.570 131 K N 3.610 124.097 120.400 0.145 0.000 2.379 131 K HA 0.033 4.141 4.320 -0.352 0.000 0.284 131 K C 1.016 177.683 176.600 0.112 0.000 1.044 131 K CA -0.145 56.198 56.287 0.093 0.000 0.974 131 K CB 0.635 33.168 32.500 0.054 0.000 0.962 131 K HN 0.678 nan 8.250 nan 0.000 0.474 132 E N 2.559 122.811 120.200 0.087 0.000 2.358 132 E HA -0.154 3.985 4.350 -0.352 0.000 0.195 132 E C 0.261 176.885 176.600 0.040 0.000 1.010 132 E CA 0.804 57.244 56.400 0.067 0.000 0.856 132 E CB 0.101 29.840 29.700 0.065 0.000 0.795 132 E HN 0.641 nan 8.360 nan 0.000 0.504 133 D N 1.524 121.947 120.400 0.038 0.000 2.339 133 D HA 0.035 4.463 4.640 -0.352 0.000 0.217 133 D C 0.967 177.282 176.300 0.025 0.000 1.050 133 D CA 0.024 54.040 54.000 0.026 0.000 0.856 133 D CB 0.079 40.893 40.800 0.023 0.000 0.922 133 D HN 0.086 nan 8.370 nan 0.000 0.518 134 G N 0.717 109.537 108.800 0.033 0.000 2.621 134 G HA2 0.037 3.786 3.960 -0.352 0.000 0.271 134 G HA3 0.037 3.786 3.960 -0.352 0.000 0.271 134 G C 0.575 175.475 174.900 0.000 0.000 1.236 134 G CA -0.553 44.564 45.100 0.027 0.000 0.958 134 G HN 0.073 nan 8.290 nan 0.000 0.512 135 N N -0.998 117.691 118.700 -0.017 0.000 2.396 135 N HA -0.044 4.484 4.740 -0.352 0.000 0.180 135 N C 1.784 177.209 175.510 -0.142 0.000 1.028 135 N CA 0.318 53.338 53.050 -0.050 0.000 0.893 135 N CB 0.093 38.562 38.487 -0.029 0.000 0.967 135 N HN 0.369 nan 8.380 nan 0.000 0.440 136 I N -0.043 120.408 120.570 -0.198 0.000 2.499 136 I HA -0.072 3.886 4.170 -0.352 0.000 0.243 136 I C 1.846 177.750 176.117 -0.355 0.000 1.085 136 I CA 0.610 61.671 61.300 -0.399 0.000 1.422 136 I CB -0.145 37.491 38.000 -0.607 0.000 1.165 136 I HN 0.093 nan 8.210 nan 0.000 0.440 137 L N 0.316 121.429 121.223 -0.183 0.000 2.109 137 L HA 0.014 4.143 4.340 -0.352 0.000 0.207 137 L C 2.254 179.173 176.870 0.081 0.000 1.086 137 L CA 1.750 56.540 54.840 -0.083 0.000 0.760 137 L CB -1.775 40.270 42.059 -0.023 0.000 0.910 137 L HN 0.371 nan 8.230 nan 0.000 0.437 138 G N -1.880 106.944 108.800 0.041 0.000 2.807 138 G HA2 -0.188 3.561 3.960 -0.352 0.000 0.207 138 G HA3 -0.188 3.561 3.960 -0.352 0.000 0.207 138 G C 0.330 175.307 174.900 0.129 0.000 1.151 138 G CA -0.130 45.007 45.100 0.062 0.000 0.800 138 G HN 0.595 nan 8.290 nan 0.000 0.523 139 H N -0.845 118.164 119.070 -0.101 0.000 2.529 139 H HA -0.157 4.194 4.556 -0.341 0.000 0.319 139 H C 1.403 176.709 175.328 -0.038 0.000 1.072 139 H CA 1.144 57.142 56.048 -0.082 0.000 1.126 139 H CB -1.176 28.536 29.762 -0.083 0.000 1.474 139 H HN 0.447 nan 8.280 nan 0.000 0.406 140 K N 0.446 120.867 120.400 0.036 0.000 2.546 140 K HA 0.146 4.255 4.320 -0.352 0.000 0.198 140 K C 0.154 176.771 176.600 0.028 0.000 1.028 140 K CA 0.181 56.487 56.287 0.031 0.000 1.150 140 K CB 0.598 33.109 32.500 0.018 0.000 0.876 140 K HN 0.332 nan 8.250 nan 0.000 0.508 141 L N 1.560 122.795 121.223 0.019 0.000 2.317 141 L HA 0.276 4.404 4.340 -0.352 0.000 0.281 141 L C 0.308 177.245 176.870 0.112 0.000 1.024 141 L CA -0.761 54.106 54.840 0.044 0.000 0.810 141 L CB 1.436 43.489 42.059 -0.009 0.000 1.240 141 L HN 0.114 nan 8.230 nan 0.000 0.427 142 E N 1.177 121.455 120.200 0.130 0.000 2.398 142 E HA -0.071 4.068 4.350 -0.352 0.000 0.263 142 E C -0.855 175.888 176.600 0.238 0.000 1.046 142 E CA -0.057 56.441 56.400 0.163 0.000 0.908 142 E CB 0.748 30.526 29.700 0.131 0.000 0.963 142 E HN 0.360 nan 8.360 nan 0.000 0.431 143 Y N 4.677 125.042 120.300 0.109 0.000 2.851 143 Y HA 0.031 4.368 4.550 -0.354 0.000 0.369 143 Y C -0.611 175.370 175.900 0.135 0.000 1.226 143 Y CA -0.346 57.829 58.100 0.125 0.000 1.949 143 Y CB -0.906 37.605 38.460 0.086 0.000 2.059 143 Y HN 0.457 nan 8.280 nan 0.000 0.420 144 N N 0.082 118.805 118.700 0.040 0.000 3.157 144 N HA 0.423 4.952 4.740 -0.352 0.000 0.291 144 N C -2.271 173.359 175.510 0.201 0.000 1.515 144 N CA -0.920 52.147 53.050 0.028 0.000 0.807 144 N CB 1.292 39.825 38.487 0.077 0.000 1.672 144 N HN 0.074 nan 8.380 nan 0.000 0.592 145 Y N -1.199 119.099 120.300 -0.003 0.000 2.581 145 Y HA 0.465 4.837 4.550 -0.298 0.000 0.337 145 Y C -1.057 174.865 175.900 0.037 0.000 1.108 145 Y CA -0.761 57.372 58.100 0.054 0.000 1.033 145 Y CB 1.745 40.233 38.460 0.047 0.000 1.318 145 Y HN 0.604 nan 8.280 nan 0.000 0.459 146 N N 0.103 118.694 118.700 -0.182 0.000 2.681 146 N HA 0.410 4.939 4.740 -0.352 0.000 0.311 146 N C -1.177 174.189 175.510 -0.240 0.000 1.303 146 N CA -0.633 52.282 53.050 -0.225 0.000 0.926 146 N CB 1.046 39.315 38.487 -0.365 0.000 1.136 146 N HN 0.411 nan 8.380 nan 0.000 0.592 147 S N -0.619 114.832 115.700 -0.414 0.000 2.480 147 S HA 0.424 4.683 4.470 -0.352 0.000 0.286 147 S C -1.074 173.141 174.600 -0.642 0.000 1.180 147 S CA -0.334 57.668 58.200 -0.330 0.000 1.075 147 S CB -0.039 63.040 63.200 -0.202 0.000 0.996 147 S HN 0.391 nan 8.310 nan 0.000 0.487 148 H N 1.264 120.262 119.070 -0.120 0.000 2.961 148 H HA 0.378 4.729 4.556 -0.342 0.000 0.371 148 H C -0.870 174.297 175.328 -0.268 0.000 1.190 148 H CA -0.840 55.098 56.048 -0.184 0.000 1.138 148 H CB 0.989 30.634 29.762 -0.195 0.000 1.816 148 H HN 0.520 nan 8.280 nan 0.000 0.551 149 N N 0.692 119.254 118.700 -0.232 0.000 2.426 149 N HA 0.308 4.837 4.740 -0.352 0.000 0.257 149 N C -0.991 174.092 175.510 -0.712 0.000 1.002 149 N CA -0.544 52.182 53.050 -0.541 0.000 0.942 149 N CB 1.624 39.521 38.487 -0.983 0.000 1.112 149 N HN 0.165 nan 8.380 nan 0.000 0.499 150 V N 3.874 123.389 119.914 -0.665 0.000 2.338 150 V HA 0.025 3.933 4.120 -0.352 0.000 0.255 150 V C -0.435 175.415 176.094 -0.407 0.000 1.082 150 V CA -0.354 61.535 62.300 -0.686 0.000 0.951 150 V CB -1.314 30.110 31.823 -0.664 0.000 1.102 150 V HN 0.600 nan 8.190 nan 0.000 0.489 151 Y N 4.778 125.093 120.300 0.026 0.000 2.730 151 Y HA 0.218 4.558 4.550 -0.350 0.000 0.357 151 Y C 0.825 176.769 175.900 0.074 0.000 1.167 151 Y CA -0.194 57.947 58.100 0.069 0.000 1.579 151 Y CB -0.416 38.087 38.460 0.073 0.000 1.262 151 Y HN 0.449 nan 8.280 nan 0.000 0.510 152 I N 2.639 123.262 120.570 0.088 0.000 2.474 152 I HA 0.198 4.157 4.170 -0.352 0.000 0.287 152 I C 0.602 176.810 176.117 0.152 0.000 1.048 152 I CA -0.069 61.277 61.300 0.078 0.000 1.383 152 I CB 1.302 39.256 38.000 -0.076 0.000 1.412 152 I HN 0.433 nan 8.210 nan 0.000 0.531 153 T N 4.398 119.023 114.554 0.118 0.000 2.906 153 T HA 0.697 4.836 4.350 -0.352 0.000 0.295 153 T C -0.614 174.106 174.700 0.034 0.000 1.075 153 T CA -0.469 61.692 62.100 0.101 0.000 1.005 153 T CB 1.635 70.555 68.868 0.088 0.000 1.136 153 T HN 0.680 nan 8.240 nan 0.000 0.498 154 A N 1.963 124.798 122.820 0.025 0.000 2.316 154 A HA 0.574 4.683 4.320 -0.352 0.000 0.284 154 A C -0.281 177.273 177.584 -0.050 0.000 1.115 154 A CA -0.365 51.650 52.037 -0.037 0.000 0.812 154 A CB 0.433 19.426 19.000 -0.012 0.000 1.064 154 A HN 0.745 nan 8.150 nan 0.000 0.489 155 D N 1.217 121.554 120.400 -0.104 0.000 2.458 155 D HA 0.319 4.748 4.640 -0.352 0.000 0.258 155 D C 0.737 176.997 176.300 -0.066 0.000 1.134 155 D CA -0.365 53.587 54.000 -0.080 0.000 0.915 155 D CB 1.000 41.734 40.800 -0.110 0.000 1.028 155 D HN 0.415 nan 8.370 nan 0.000 0.508 156 K N 1.235 121.614 120.400 -0.034 0.000 1.978 156 K HA -0.136 3.972 4.320 -0.352 0.000 0.214 156 K C 1.850 178.442 176.600 -0.012 0.000 1.049 156 K CA 1.596 57.872 56.287 -0.018 0.000 0.939 156 K CB 0.090 32.585 32.500 -0.008 0.000 0.721 156 K HN 0.400 nan 8.250 nan 0.000 0.441 157 Q N -0.001 119.793 119.800 -0.010 0.000 2.173 157 Q HA -0.165 3.964 4.340 -0.352 0.000 0.208 157 Q C 0.788 176.787 176.000 -0.001 0.000 0.989 157 Q CA 1.256 57.057 55.803 -0.004 0.000 0.872 157 Q CB -0.013 28.723 28.738 -0.004 0.000 0.909 157 Q HN 0.054 nan 8.270 nan 0.000 0.420 158 K N 0.773 121.167 120.400 -0.010 0.000 2.498 158 K HA 0.062 4.171 4.320 -0.352 0.000 0.207 158 K C -0.139 176.465 176.600 0.008 0.000 1.033 158 K CA -0.263 56.025 56.287 0.001 0.000 1.138 158 K CB 0.043 32.541 32.500 -0.002 0.000 0.860 158 K HN 0.143 nan 8.250 nan 0.000 0.490 159 N N 1.033 119.736 118.700 0.005 0.000 2.701 159 N HA -0.227 4.302 4.740 -0.352 0.000 0.252 159 N C 0.003 175.527 175.510 0.024 0.000 1.002 159 N CA 1.134 54.200 53.050 0.027 0.000 0.758 159 N CB -0.711 37.813 38.487 0.062 0.000 0.937 159 N HN 0.491 nan 8.380 nan 0.000 0.538 160 G N -1.050 107.656 108.800 -0.158 0.000 3.100 160 G HA2 0.702 4.450 3.960 -0.352 0.000 0.174 160 G HA3 0.702 4.450 3.960 -0.352 0.000 0.174 160 G C -0.586 173.852 174.900 -0.770 0.000 1.136 160 G CA -0.211 44.531 45.100 -0.597 0.000 0.881 160 G HN 0.653 nan 8.290 nan 0.000 0.616 161 I N -2.419 117.657 120.570 -0.823 0.000 2.894 161 I HA 0.749 4.708 4.170 -0.352 0.000 0.302 161 I C -1.410 174.569 176.117 -0.229 0.000 1.188 161 I CA -1.175 59.824 61.300 -0.502 0.000 1.014 161 I CB 2.617 40.251 38.000 -0.609 0.000 1.242 161 I HN 0.244 nan 8.210 nan 0.000 0.430 162 K N 2.999 123.348 120.400 -0.086 0.000 2.203 162 K HA 0.884 4.993 4.320 -0.352 0.000 0.251 162 K C -0.906 175.750 176.600 0.092 0.000 0.944 162 K CA -0.755 55.546 56.287 0.022 0.000 0.829 162 K CB 2.281 34.806 32.500 0.043 0.000 1.125 162 K HN 0.814 nan 8.250 nan 0.000 0.430 163 A N 2.637 125.563 122.820 0.178 0.000 2.435 163 A HA 0.560 4.668 4.320 -0.352 0.000 0.304 163 A C -1.263 176.509 177.584 0.312 0.000 1.064 163 A CA -0.888 51.313 52.037 0.273 0.000 0.727 163 A CB 1.050 20.264 19.000 0.356 0.000 1.284 163 A HN 0.793 nan 8.150 nan 0.000 0.415 164 N N 0.794 119.719 118.700 0.376 0.000 2.295 164 N HA 0.768 5.297 4.740 -0.352 0.000 0.293 164 N C -1.737 174.054 175.510 0.468 0.000 1.040 164 N CA -0.086 53.121 53.050 0.261 0.000 0.840 164 N CB 2.400 40.999 38.487 0.186 0.000 1.468 164 N HN 0.651 nan 8.380 nan 0.000 0.478 165 F N -1.344 118.581 119.950 -0.041 0.000 2.725 165 F HA 0.446 4.742 4.527 -0.384 0.000 0.309 165 F C -1.431 174.258 175.800 -0.185 0.000 1.132 165 F CA -1.190 56.771 58.000 -0.065 0.000 0.957 165 F CB 0.945 39.868 39.000 -0.128 0.000 1.286 165 F HN 0.045 nan 8.300 nan 0.000 0.440 166 K N 3.062 123.460 120.400 -0.004 0.000 2.316 166 K HA 0.531 4.640 4.320 -0.352 0.000 0.267 166 K C -0.871 175.650 176.600 -0.132 0.000 1.025 166 K CA -0.616 55.603 56.287 -0.114 0.000 0.896 166 K CB 1.236 33.703 32.500 -0.054 0.000 1.124 166 K HN 0.463 nan 8.250 nan 0.000 0.451 167 I N 3.506 123.878 120.570 -0.329 0.000 2.441 167 I HA 0.133 4.092 4.170 -0.352 0.000 0.287 167 I C 0.470 176.378 176.117 -0.347 0.000 1.049 167 I CA -0.201 60.705 61.300 -0.657 0.000 1.381 167 I CB 0.867 38.444 38.000 -0.705 0.000 1.409 167 I HN 0.451 nan 8.210 nan 0.000 0.523 168 R N 5.690 126.135 120.500 -0.092 0.000 2.207 168 R HA 0.350 4.479 4.340 -0.352 0.000 0.334 168 R C -0.786 175.422 176.300 -0.153 0.000 1.013 168 R CA -0.488 55.594 56.100 -0.030 0.000 0.858 168 R CB 0.598 30.924 30.300 0.042 0.000 1.094 168 R HN 0.535 nan 8.270 nan 0.000 0.457 169 H N 1.732 120.816 119.070 0.023 0.000 2.638 169 H HA 0.204 4.524 4.556 -0.393 0.000 0.303 169 H C -0.454 174.901 175.328 0.046 0.000 1.034 169 H CA -0.865 55.207 56.048 0.041 0.000 1.225 169 H CB 0.839 30.670 29.762 0.114 0.000 1.394 169 H HN 0.341 nan 8.280 nan 0.000 0.477 170 N N 3.977 122.765 118.700 0.148 0.000 2.442 170 N HA 0.043 4.572 4.740 -0.352 0.000 0.265 170 N C -0.134 175.438 175.510 0.103 0.000 1.138 170 N CA -0.119 52.989 53.050 0.098 0.000 0.956 170 N CB 0.796 39.324 38.487 0.069 0.000 1.067 170 N HN 0.450 nan 8.380 nan 0.000 0.474 171 I N 1.571 122.189 120.570 0.081 0.000 2.532 171 I HA 0.026 3.984 4.170 -0.352 0.000 0.292 171 I C 1.998 178.150 176.117 0.058 0.000 1.014 171 I CA -0.471 60.868 61.300 0.066 0.000 1.340 171 I CB 0.720 38.753 38.000 0.055 0.000 1.422 171 I HN 0.625 nan 8.210 nan 0.000 0.528 172 E N 2.929 123.162 120.200 0.055 0.000 2.267 172 E HA -0.248 3.891 4.350 -0.352 0.000 0.197 172 E C 0.330 176.955 176.600 0.041 0.000 0.998 172 E CA 1.415 57.846 56.400 0.051 0.000 0.830 172 E CB -0.139 29.591 29.700 0.050 0.000 0.751 172 E HN 0.713 nan 8.360 nan 0.000 0.491 173 D N -0.231 120.191 120.400 0.036 0.000 2.358 173 D HA 0.097 4.526 4.640 -0.352 0.000 0.224 173 D C 1.205 177.522 176.300 0.028 0.000 1.123 173 D CA 0.336 54.354 54.000 0.029 0.000 0.833 173 D CB 0.280 41.095 40.800 0.026 0.000 0.946 173 D HN 0.347 nan 8.370 nan 0.000 0.505 174 G N 0.536 109.356 108.800 0.033 0.000 2.184 174 G HA2 -0.312 3.437 3.960 -0.352 0.000 0.264 174 G HA3 -0.312 3.437 3.960 -0.352 0.000 0.264 174 G C 0.448 175.366 174.900 0.030 0.000 0.975 174 G CA 0.579 45.698 45.100 0.030 0.000 0.642 174 G HN 0.798 nan 8.290 nan 0.000 0.536 175 S N -1.123 114.597 115.700 0.034 0.000 2.669 175 S HA 0.779 5.038 4.470 -0.352 0.000 0.270 175 S C 0.054 174.682 174.600 0.046 0.000 1.225 175 S CA -0.126 58.094 58.200 0.034 0.000 0.991 175 S CB 2.540 65.760 63.200 0.034 0.000 0.987 175 S HN 1.105 nan 8.310 nan 0.000 0.552 176 V N 1.636 121.578 119.914 0.046 0.000 2.604 176 V HA 0.506 4.415 4.120 -0.352 0.000 0.305 176 V C -0.542 175.599 176.094 0.078 0.000 1.043 176 V CA -0.723 61.614 62.300 0.062 0.000 0.888 176 V CB 1.444 33.292 31.823 0.042 0.000 0.995 176 V HN 0.933 nan 8.190 nan 0.000 0.429 177 Q N 3.899 123.773 119.800 0.124 0.000 2.398 177 Q HA 0.440 4.569 4.340 -0.352 0.000 0.251 177 Q C -1.234 174.884 176.000 0.195 0.000 0.999 177 Q CA -0.361 55.543 55.803 0.167 0.000 0.874 177 Q CB 0.966 29.829 28.738 0.208 0.000 1.215 177 Q HN 0.551 nan 8.270 nan 0.000 0.470 178 L N 3.188 124.480 121.223 0.115 0.000 2.361 178 L HA 0.438 4.566 4.340 -0.352 0.000 0.278 178 L C 0.038 176.924 176.870 0.026 0.000 1.113 178 L CA 0.038 54.907 54.840 0.048 0.000 0.849 178 L CB 0.437 42.499 42.059 0.005 0.000 1.155 178 L HN 0.776 nan 8.230 nan 0.000 0.452 179 A N 3.981 126.766 122.820 -0.059 0.000 2.736 179 A HA 0.206 4.315 4.320 -0.352 0.000 0.335 179 A C 0.184 177.583 177.584 -0.308 0.000 1.446 179 A CA -0.632 51.191 52.037 -0.356 0.000 1.028 179 A CB -0.489 18.291 19.000 -0.366 0.000 1.154 179 A HN 0.692 nan 8.150 nan 0.000 0.507 180 D N 1.917 122.104 120.400 -0.356 0.000 2.502 180 D HA -0.006 4.423 4.640 -0.352 0.000 0.249 180 D C -0.485 175.368 176.300 -0.744 0.000 1.188 180 D CA 1.281 54.977 54.000 -0.507 0.000 0.890 180 D CB 0.302 40.816 40.800 -0.476 0.000 1.140 180 D HN 0.549 nan 8.370 nan 0.000 0.505 181 H N 1.975 120.423 119.070 -1.036 0.000 2.476 181 H HA 0.265 4.584 4.556 -0.394 0.000 0.328 181 H C -0.764 173.986 175.328 -0.963 0.000 1.073 181 H CA -0.313 55.115 56.048 -1.033 0.000 1.229 181 H CB 0.590 29.451 29.762 -1.502 0.000 1.432 181 H HN 0.287 nan 8.280 nan 0.000 0.477 182 Y N 1.589 121.782 120.300 -0.179 0.000 2.447 182 Y HA 0.243 4.585 4.550 -0.348 0.000 0.325 182 Y C 0.278 176.164 175.900 -0.023 0.000 0.976 182 Y CA -0.699 57.352 58.100 -0.081 0.000 1.280 182 Y CB 1.125 39.544 38.460 -0.067 0.000 1.104 182 Y HN 0.561 nan 8.280 nan 0.000 0.486 183 Q N 3.165 123.060 119.800 0.158 0.000 2.241 183 Q HA 0.572 4.701 4.340 -0.352 0.000 0.262 183 Q C -1.171 174.924 176.000 0.158 0.000 1.014 183 Q CA -0.894 55.021 55.803 0.187 0.000 0.885 183 Q CB 2.153 31.058 28.738 0.279 0.000 1.311 183 Q HN 0.749 nan 8.270 nan 0.000 0.461 184 Q N 2.642 122.528 119.800 0.144 0.000 2.380 184 Q HA 0.322 4.451 4.340 -0.352 0.000 0.245 184 Q C -1.997 174.066 176.000 0.106 0.000 0.893 184 Q CA -0.591 55.261 55.803 0.082 0.000 0.922 184 Q CB 1.166 29.945 28.738 0.067 0.000 1.432 184 Q HN 0.689 nan 8.270 nan 0.000 0.434 185 N N 1.925 120.641 118.700 0.027 0.000 2.362 185 N HA 0.594 5.123 4.740 -0.352 0.000 0.298 185 N C -1.325 174.195 175.510 0.017 0.000 1.048 185 N CA -0.130 52.985 53.050 0.109 0.000 0.858 185 N CB 2.206 40.749 38.487 0.094 0.000 1.218 185 N HN 0.660 nan 8.380 nan 0.000 0.488 186 T N -1.379 113.316 114.554 0.235 0.000 2.876 186 T HA 0.607 4.745 4.350 -0.352 0.000 0.289 186 T C -2.997 171.948 174.700 0.408 0.000 1.014 186 T CA -2.198 60.042 62.100 0.233 0.000 0.986 186 T CB 2.274 71.227 68.868 0.142 0.000 1.021 186 T HN 0.147 nan 8.240 nan 0.000 0.458 187 P HA 0.330 nan 4.420 nan 0.000 0.272 187 P C 0.456 177.871 177.300 0.192 0.000 1.230 187 P CA -0.554 62.724 63.100 0.297 0.000 0.788 187 P CB 1.312 33.127 31.700 0.191 0.000 0.949 188 I N -0.019 120.641 120.570 0.150 0.000 2.628 188 I HA 0.075 4.034 4.170 -0.352 0.000 0.255 188 I C 1.593 177.755 176.117 0.075 0.000 1.119 188 I CA 0.714 62.075 61.300 0.102 0.000 1.448 188 I CB -0.451 37.599 38.000 0.083 0.000 1.133 188 I HN 0.416 nan 8.210 nan 0.000 0.438 189 G N 0.611 109.451 108.800 0.067 0.000 2.504 189 G HA2 0.094 3.843 3.960 -0.352 0.000 0.288 189 G HA3 0.094 3.843 3.960 -0.352 0.000 0.288 189 G C 0.264 175.190 174.900 0.043 0.000 1.182 189 G CA 0.003 45.130 45.100 0.046 0.000 0.894 189 G HN 0.344 nan 8.290 nan 0.000 0.521 190 D N 0.125 120.543 120.400 0.031 0.000 2.144 190 D HA -0.007 4.422 4.640 -0.352 0.000 0.199 190 D C 1.654 177.967 176.300 0.022 0.000 0.984 190 D CA 0.636 54.652 54.000 0.026 0.000 0.834 190 D CB -0.892 39.919 40.800 0.018 0.000 0.955 190 D HN 0.631 nan 8.370 nan 0.000 0.465 191 G N 1.256 110.065 108.800 0.014 0.000 2.669 191 G HA2 0.183 3.931 3.960 -0.352 0.000 0.227 191 G HA3 0.183 3.931 3.960 -0.352 0.000 0.227 191 G C -2.131 172.772 174.900 0.005 0.000 1.210 191 G CA -0.654 44.449 45.100 0.003 0.000 0.855 191 G HN 0.201 nan 8.290 nan 0.000 0.551 192 P HA 0.339 nan 4.420 nan 0.000 0.271 192 P C 0.055 177.344 177.300 -0.017 0.000 1.216 192 P CA -0.379 62.719 63.100 -0.005 0.000 0.771 192 P CB 1.241 32.934 31.700 -0.012 0.000 0.864 193 V N 1.162 121.077 119.914 0.002 0.000 2.919 193 V HA 0.526 4.435 4.120 -0.352 0.000 0.316 193 V C -0.426 175.668 176.094 -0.000 0.000 1.077 193 V CA -1.267 61.022 62.300 -0.018 0.000 0.977 193 V CB 1.552 33.393 31.823 0.031 0.000 1.039 193 V HN 0.252 nan 8.190 nan 0.000 0.441 194 L N 3.315 124.516 121.223 -0.037 0.000 2.313 194 L HA 0.466 4.595 4.340 -0.352 0.000 0.282 194 L C -0.428 176.458 176.870 0.027 0.000 1.092 194 L CA -0.022 54.788 54.840 -0.050 0.000 0.831 194 L CB 0.731 42.717 42.059 -0.123 0.000 1.159 194 L HN 0.521 nan 8.230 nan 0.000 0.442 195 L N 6.247 127.472 121.223 0.004 0.000 2.329 195 L HA 0.626 4.755 4.340 -0.352 0.000 0.279 195 L C -2.123 174.742 176.870 -0.009 0.000 1.014 195 L CA -1.670 53.177 54.840 0.012 0.000 0.814 195 L CB 1.932 43.989 42.059 -0.003 0.000 1.257 195 L HN 0.428 nan 8.230 nan 0.000 0.424 196 P HA 0.338 nan 4.420 nan 0.000 0.289 196 P C -1.541 175.888 177.300 0.215 0.000 1.293 196 P CA -0.705 62.495 63.100 0.167 0.000 0.897 196 P CB 1.730 33.541 31.700 0.185 0.000 1.166 197 D N 0.689 121.303 120.400 0.357 0.000 2.313 197 D HA 0.113 4.542 4.640 -0.352 0.000 0.247 197 D C 0.211 176.608 176.300 0.161 0.000 1.094 197 D CA 0.025 54.136 54.000 0.184 0.000 0.925 197 D CB 0.017 40.913 40.800 0.159 0.000 1.188 197 D HN 0.211 nan 8.370 nan 0.000 0.430 198 N N 2.390 121.189 118.700 0.165 0.000 2.347 198 N HA -0.063 4.466 4.740 -0.352 0.000 0.278 198 N C 0.181 175.840 175.510 0.248 0.000 1.367 198 N CA 0.571 53.749 53.050 0.213 0.000 0.898 198 N CB -0.171 38.410 38.487 0.157 0.000 1.203 198 N HN 0.443 nan 8.380 nan 0.000 0.491 199 H N 0.192 119.313 119.070 0.084 0.000 3.218 199 H HA 0.608 4.955 4.556 -0.349 0.000 0.303 199 H C -0.745 174.670 175.328 0.145 0.000 1.605 199 H CA -0.866 55.197 56.048 0.025 0.000 1.298 199 H CB 0.749 30.435 29.762 -0.127 0.000 1.856 199 H HN 0.399 nan 8.280 nan 0.000 0.656 200 Y N -1.284 118.859 120.300 -0.263 0.000 2.609 200 Y HA 0.613 4.950 4.550 -0.355 0.000 0.336 200 Y C -1.899 173.744 175.900 -0.428 0.000 1.129 200 Y CA -1.497 56.335 58.100 -0.447 0.000 1.040 200 Y CB 1.254 39.365 38.460 -0.582 0.000 1.310 200 Y HN 0.481 nan 8.280 nan 0.000 0.460 201 L N 3.022 124.108 121.223 -0.227 0.000 2.280 201 L HA 0.451 4.579 4.340 -0.352 0.000 0.287 201 L C 0.147 176.962 176.870 -0.092 0.000 1.023 201 L CA -0.876 53.831 54.840 -0.221 0.000 0.819 201 L CB 1.788 43.711 42.059 -0.227 0.000 1.212 201 L HN 0.825 nan 8.230 nan 0.000 0.420 202 S N 2.559 118.252 115.700 -0.011 0.000 2.430 202 S HA 0.339 4.598 4.470 -0.352 0.000 0.282 202 S C -0.026 174.566 174.600 -0.013 0.000 1.186 202 S CA -0.387 57.846 58.200 0.055 0.000 1.060 202 S CB 0.029 63.296 63.200 0.113 0.000 0.966 202 S HN 0.590 nan 8.310 nan 0.000 0.501 203 T N 5.637 120.169 114.554 -0.038 0.000 2.829 203 T HA 0.515 4.654 4.350 -0.352 0.000 0.280 203 T C -0.769 173.968 174.700 0.061 0.000 0.999 203 T CA -0.720 61.382 62.100 0.004 0.000 0.983 203 T CB 1.554 70.395 68.868 -0.044 0.000 0.968 203 T HN 0.676 nan 8.240 nan 0.000 0.446 204 Q N 1.096 120.965 119.800 0.116 0.000 2.331 204 Q HA 0.688 4.817 4.340 -0.352 0.000 0.272 204 Q C -1.263 174.850 176.000 0.188 0.000 1.062 204 Q CA -0.798 55.098 55.803 0.155 0.000 0.806 204 Q CB 2.385 31.221 28.738 0.164 0.000 1.312 204 Q HN 0.756 nan 8.270 nan 0.000 0.431 205 S N 0.538 116.369 115.700 0.217 0.000 2.564 205 S HA 0.882 5.140 4.470 -0.352 0.000 0.274 205 S C -1.511 173.181 174.600 0.154 0.000 1.124 205 S CA -0.899 57.396 58.200 0.158 0.000 0.869 205 S CB 1.953 65.212 63.200 0.099 0.000 1.105 205 S HN 0.641 nan 8.310 nan 0.000 0.472 206 A N 2.345 125.206 122.820 0.068 0.000 2.385 206 A HA 0.678 4.787 4.320 -0.352 0.000 0.290 206 A C -0.989 176.570 177.584 -0.041 0.000 1.094 206 A CA -0.646 51.415 52.037 0.040 0.000 0.729 206 A CB 0.445 19.486 19.000 0.068 0.000 1.194 206 A HN 0.756 nan 8.150 nan 0.000 0.442 207 L N 2.670 123.819 121.223 -0.123 0.000 2.290 207 L HA 0.597 4.726 4.340 -0.352 0.000 0.284 207 L C 0.815 177.594 176.870 -0.152 0.000 1.078 207 L CA -0.224 54.440 54.840 -0.293 0.000 0.815 207 L CB 1.280 42.868 42.059 -0.786 0.000 1.162 207 L HN 0.788 nan 8.230 nan 0.000 0.435 208 S N 3.651 119.361 115.700 0.016 0.000 2.810 208 S HA 0.695 4.954 4.470 -0.352 0.000 0.315 208 S C -0.822 173.889 174.600 0.185 0.000 1.138 208 S CA -0.900 57.387 58.200 0.144 0.000 0.889 208 S CB 2.515 65.746 63.200 0.053 0.000 1.236 208 S HN 0.459 nan 8.310 nan 0.000 0.548 209 K N 1.369 121.827 120.400 0.096 0.000 2.371 209 K HA 0.392 4.501 4.320 -0.352 0.000 0.251 209 K C -1.760 174.952 176.600 0.186 0.000 0.934 209 K CA -0.571 55.733 56.287 0.029 0.000 0.798 209 K CB 1.718 34.188 32.500 -0.050 0.000 1.204 209 K HN 0.780 nan 8.250 nan 0.000 0.427 210 D N 3.747 124.401 120.400 0.423 0.000 2.325 210 D HA 0.118 4.547 4.640 -0.352 0.000 0.251 210 D C -1.438 174.907 176.300 0.076 0.000 1.196 210 D CA -1.921 52.145 54.000 0.111 0.000 0.866 210 D CB 1.175 41.934 40.800 -0.068 0.000 1.101 210 D HN 0.102 nan 8.370 nan 0.000 0.476 211 P HA -0.040 nan 4.420 nan 0.000 0.233 211 P C -0.011 177.280 177.300 -0.015 0.000 1.167 211 P CA 0.576 63.688 63.100 0.020 0.000 0.770 211 P CB 0.264 31.973 31.700 0.015 0.000 0.837 212 N N -0.332 118.341 118.700 -0.044 0.000 2.268 212 N HA 0.042 4.571 4.740 -0.352 0.000 0.204 212 N C 0.040 175.487 175.510 -0.105 0.000 1.124 212 N CA -0.102 52.911 53.050 -0.062 0.000 0.838 212 N CB 0.107 38.561 38.487 -0.056 0.000 0.994 212 N HN 0.039 nan 8.380 nan 0.000 0.489 213 E N 0.652 120.752 120.200 -0.167 0.000 2.129 213 E HA 0.224 4.363 4.350 -0.352 0.000 0.268 213 E C 0.012 176.488 176.600 -0.207 0.000 0.900 213 E CA -0.401 55.825 56.400 -0.290 0.000 0.755 213 E CB 0.979 30.271 29.700 -0.680 0.000 1.117 213 E HN -0.158 nan 8.360 nan 0.000 0.410 214 K N 2.271 122.599 120.400 -0.120 0.000 2.305 214 K HA 0.194 4.303 4.320 -0.352 0.000 0.199 214 K C 0.245 176.843 176.600 -0.003 0.000 1.047 214 K CA 0.321 56.581 56.287 -0.044 0.000 0.976 214 K CB 0.199 32.682 32.500 -0.028 0.000 0.765 214 K HN 0.349 nan 8.250 nan 0.000 0.474 215 R N 1.328 121.816 120.500 -0.021 0.000 2.641 215 R HA 0.033 4.162 4.340 -0.352 0.000 0.269 215 R C -0.299 176.125 176.300 0.207 0.000 1.074 215 R CA -0.369 55.772 56.100 0.069 0.000 1.133 215 R CB 0.276 30.607 30.300 0.051 0.000 1.029 215 R HN 0.008 nan 8.270 nan 0.000 0.488 216 D N 2.053 122.617 120.400 0.274 0.000 2.417 216 D HA 0.007 4.436 4.640 -0.352 0.000 0.250 216 D C -0.427 176.235 176.300 0.603 0.000 1.166 216 D CA 0.588 54.841 54.000 0.422 0.000 0.881 216 D CB 0.390 41.422 40.800 0.386 0.000 1.164 216 D HN 0.514 nan 8.370 nan 0.000 0.467 217 H N 1.390 120.536 119.070 0.127 0.000 2.942 217 H HA 0.607 4.954 4.556 -0.348 0.000 0.316 217 H C -1.495 173.251 175.328 -0.969 0.000 1.323 217 H CA -1.204 54.651 56.048 -0.321 0.000 1.144 217 H CB 0.989 30.651 29.762 -0.168 0.000 1.866 217 H HN 0.431 nan 8.280 nan 0.000 0.545 218 M N 1.773 120.803 119.600 -0.950 0.000 2.322 218 M HA 0.440 4.709 4.480 -0.352 0.000 0.285 218 M C -2.215 173.952 176.300 -0.222 0.000 1.119 218 M CA -0.647 54.278 55.300 -0.626 0.000 0.953 218 M CB 2.073 34.254 32.600 -0.699 0.000 1.701 218 M HN 0.359 nan 8.290 nan 0.000 0.479 219 V N 4.992 124.841 119.914 -0.109 0.000 2.394 219 V HA 0.597 4.505 4.120 -0.352 0.000 0.282 219 V C -0.909 175.140 176.094 -0.074 0.000 1.031 219 V CA -0.696 61.542 62.300 -0.103 0.000 0.881 219 V CB 1.479 33.273 31.823 -0.048 0.000 0.982 219 V HN 0.774 nan 8.190 nan 0.000 0.451 220 L N 6.211 127.376 121.223 -0.097 0.000 2.356 220 L HA 0.602 4.731 4.340 -0.352 0.000 0.277 220 L C -1.068 175.732 176.870 -0.116 0.000 0.996 220 L CA -0.151 54.659 54.840 -0.049 0.000 0.822 220 L CB 1.529 43.659 42.059 0.117 0.000 1.256 220 L HN 0.427 nan 8.230 nan 0.000 0.413 221 L N 4.785 125.942 121.223 -0.110 0.000 2.298 221 L HA 0.558 4.687 4.340 -0.352 0.000 0.284 221 L C -0.389 176.365 176.870 -0.192 0.000 1.013 221 L CA -0.171 54.563 54.840 -0.176 0.000 0.824 221 L CB 1.526 43.531 42.059 -0.090 0.000 1.221 221 L HN 0.765 nan 8.230 nan 0.000 0.418 222 E N 2.697 122.695 120.200 -0.337 0.000 2.312 222 E HA 0.614 4.753 4.350 -0.352 0.000 0.267 222 E C -1.809 174.456 176.600 -0.559 0.000 0.894 222 E CA -0.546 55.695 56.400 -0.264 0.000 0.773 222 E CB 2.254 31.876 29.700 -0.130 0.000 1.241 222 E HN 0.274 nan 8.360 nan 0.000 0.432 223 F N 1.908 121.869 119.950 0.019 0.000 2.562 223 F HA 0.377 4.697 4.527 -0.345 0.000 0.319 223 F C -0.917 174.891 175.800 0.014 0.000 1.154 223 F CA -0.705 57.310 58.000 0.025 0.000 0.931 223 F CB 1.853 40.866 39.000 0.022 0.000 1.198 223 F HN 0.108 nan 8.300 nan 0.000 0.444 224 V N 1.688 121.683 119.914 0.134 0.000 2.588 224 V HA 0.746 4.655 4.120 -0.352 0.000 0.304 224 V C -0.495 175.619 176.094 0.033 0.000 1.042 224 V CA -0.612 61.717 62.300 0.048 0.000 0.877 224 V CB 1.903 33.721 31.823 -0.008 0.000 0.996 224 V HN 0.750 nan 8.190 nan 0.000 0.425 225 T N 3.342 117.875 114.554 -0.035 0.000 2.928 225 T HA 0.678 4.817 4.350 -0.352 0.000 0.296 225 T C -0.017 174.534 174.700 -0.248 0.000 1.000 225 T CA -0.218 61.822 62.100 -0.099 0.000 0.989 225 T CB 1.674 70.522 68.868 -0.033 0.000 1.005 225 T HN 1.077 nan 8.240 nan 0.000 0.442 226 A N 2.569 125.127 122.820 -0.436 0.000 2.388 226 A HA 0.889 4.998 4.320 -0.352 0.000 0.257 226 A C 0.319 177.605 177.584 -0.497 0.000 1.095 226 A CA -0.165 51.491 52.037 -0.635 0.000 0.791 226 A CB 0.133 18.300 19.000 -1.389 0.000 1.029 226 A HN 1.221 nan 8.150 nan 0.000 0.489 227 A N 0.205 122.651 122.820 -0.623 0.000 2.557 227 A HA 0.798 4.907 4.320 -0.352 0.000 0.292 227 A C 0.586 177.661 177.584 -0.848 0.000 1.139 227 A CA -0.013 51.620 52.037 -0.673 0.000 0.665 227 A CB 0.147 18.741 19.000 -0.678 0.000 1.285 227 A HN 2.615 nan 8.150 nan 0.000 0.433 228 G N -1.400 107.111 108.800 -0.482 0.000 2.195 228 G HA2 -0.093 3.656 3.960 -0.352 0.000 0.224 228 G HA3 -0.093 3.656 3.960 -0.352 0.000 0.224 228 G C -0.113 174.770 174.900 -0.027 0.000 0.990 228 G CA 0.245 45.257 45.100 -0.148 0.000 0.639 228 G HN 1.134 nan 8.290 nan 0.000 0.514 229 I N 2.688 123.222 120.570 -0.060 0.000 2.410 229 I HA 0.386 4.345 4.170 -0.352 0.000 0.286 229 I C 1.057 177.263 176.117 0.148 0.000 1.009 229 I CA -0.430 60.866 61.300 -0.007 0.000 1.111 229 I CB 1.792 39.696 38.000 -0.160 0.000 1.262 229 I HN 0.241 nan 8.210 nan 0.000 0.443 230 T N 0.000 114.606 114.554 0.086 0.000 3.816 230 T HA 0.000 4.139 4.350 -0.352 0.000 0.228 230 T CA 0.000 62.114 62.100 0.023 0.000 1.349 230 T CB 0.000 68.870 68.868 0.003 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658