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 1rm9_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPXPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYISHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 3 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 4 G N 1.130 109.933 108.800 0.004 0.000 2.813 4 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.209 4 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.209 4 G C 0.904 175.885 174.900 0.136 0.000 1.150 4 G CA 0.344 45.475 45.100 0.052 0.000 0.785 4 G HN 0.717 nan 8.290 nan 0.000 0.535 5 E N 0.803 121.059 120.200 0.093 0.000 2.208 5 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 5 E C 1.906 178.580 176.600 0.123 0.000 0.988 5 E CA 0.620 57.101 56.400 0.136 0.000 0.828 5 E CB -0.026 29.699 29.700 0.041 0.000 0.763 5 E HN 0.592 nan 8.360 nan 0.000 0.478 6 E N 0.213 120.433 120.200 0.033 0.000 2.338 6 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 6 E C 1.870 178.433 176.600 -0.061 0.000 1.007 6 E CA 0.358 56.752 56.400 -0.009 0.000 0.849 6 E CB 0.062 29.738 29.700 -0.041 0.000 0.774 6 E HN 0.346 nan 8.360 nan 0.000 0.506 7 L N -0.395 120.747 121.223 -0.134 0.000 2.554 7 L HA 0.012 4.351 4.340 -0.001 0.000 0.226 7 L C 0.930 177.548 176.870 -0.419 0.000 1.137 7 L CA 0.403 55.013 54.840 -0.384 0.000 0.863 7 L CB 0.167 41.835 42.059 -0.651 0.000 0.985 7 L HN 0.097 nan 8.230 nan 0.000 0.451 8 F N -1.904 118.082 119.950 0.060 0.000 2.706 8 F HA 0.051 4.577 4.527 -0.001 0.000 0.313 8 F C 2.227 178.086 175.800 0.098 0.000 1.096 8 F CA 0.129 58.191 58.000 0.104 0.000 1.219 8 F CB -0.308 38.698 39.000 0.011 0.000 1.051 8 F HN -0.025 nan 8.300 nan 0.000 0.568 9 T N -1.986 112.673 114.554 0.174 0.000 2.869 9 T HA 0.059 4.409 4.350 -0.001 0.000 0.270 9 T C 1.267 176.033 174.700 0.111 0.000 1.082 9 T CA 1.132 63.299 62.100 0.112 0.000 1.123 9 T CB -0.413 68.489 68.868 0.056 0.000 0.856 9 T HN 0.274 nan 8.240 nan 0.000 0.499 10 G N 0.248 109.133 108.800 0.142 0.000 3.222 10 G HA2 0.543 4.502 3.960 -0.001 0.000 0.263 10 G HA3 0.543 4.502 3.960 -0.001 0.000 0.263 10 G C -1.113 173.902 174.900 0.193 0.000 1.312 10 G CA -0.752 44.431 45.100 0.138 0.000 0.934 10 G HN 0.208 nan 8.290 nan 0.000 0.577 11 V N 0.634 120.637 119.914 0.149 0.000 2.470 11 V HA 0.361 4.480 4.120 -0.001 0.000 0.276 11 V C -0.052 176.130 176.094 0.145 0.000 1.040 11 V CA -0.336 62.044 62.300 0.133 0.000 1.008 11 V CB 0.737 32.608 31.823 0.081 0.000 0.990 11 V HN 0.382 nan 8.190 nan 0.000 0.477 12 V N 7.332 127.361 119.914 0.191 0.000 2.409 12 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 12 V C -2.334 173.824 176.094 0.107 0.000 1.020 12 V CA -2.182 60.270 62.300 0.253 0.000 0.848 12 V CB 1.755 33.945 31.823 0.611 0.000 0.990 12 V HN 0.713 nan 8.190 nan 0.000 0.430 13 P HA 0.203 nan 4.420 nan 0.000 0.264 13 P C -0.635 176.678 177.300 0.022 0.000 1.193 13 P CA 0.415 63.531 63.100 0.027 0.000 0.763 13 P CB 0.367 32.094 31.700 0.044 0.000 0.810 14 I N 4.064 124.604 120.570 -0.050 0.000 2.406 14 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 14 I C -0.129 175.959 176.117 -0.048 0.000 0.999 14 I CA -0.656 60.619 61.300 -0.042 0.000 1.124 14 I CB 1.234 39.168 38.000 -0.110 0.000 1.289 14 I HN 0.069 nan 8.210 nan 0.000 0.441 15 L N 6.946 128.158 121.223 -0.018 0.000 2.322 15 L HA 0.639 4.979 4.340 -0.001 0.000 0.281 15 L C -0.842 176.033 176.870 0.009 0.000 1.014 15 L CA -0.915 53.914 54.840 -0.019 0.000 0.815 15 L CB 2.075 44.129 42.059 -0.008 0.000 1.247 15 L HN 0.281 nan 8.230 nan 0.000 0.421 16 V N 2.143 122.071 119.914 0.022 0.000 2.443 16 V HA 0.445 4.565 4.120 -0.001 0.000 0.293 16 V C -0.625 175.532 176.094 0.105 0.000 1.021 16 V CA -0.727 61.636 62.300 0.104 0.000 0.848 16 V CB 1.775 33.755 31.823 0.262 0.000 0.998 16 V HN 0.596 nan 8.190 nan 0.000 0.424 17 E N 4.703 124.947 120.200 0.072 0.000 2.191 17 E HA 0.608 4.957 4.350 -0.001 0.000 0.263 17 E C -1.149 175.467 176.600 0.026 0.000 0.881 17 E CA -0.397 56.031 56.400 0.046 0.000 0.757 17 E CB 3.104 32.814 29.700 0.017 0.000 1.147 17 E HN 0.692 nan 8.360 nan 0.000 0.414 18 L N 2.530 123.756 121.223 0.006 0.000 2.410 18 L HA 0.505 4.845 4.340 -0.001 0.000 0.270 18 L C -1.349 175.416 176.870 -0.175 0.000 0.983 18 L CA -0.562 54.241 54.840 -0.062 0.000 0.822 18 L CB 1.682 43.715 42.059 -0.042 0.000 1.285 18 L HN 0.207 nan 8.230 nan 0.000 0.409 19 D N 4.149 124.416 120.400 -0.222 0.000 2.492 19 D HA 0.615 5.254 4.640 -0.001 0.000 0.248 19 D C -0.389 175.649 176.300 -0.435 0.000 1.101 19 D CA -0.058 53.747 54.000 -0.325 0.000 0.840 19 D CB 2.254 42.942 40.800 -0.187 0.000 1.209 19 D HN 0.752 nan 8.370 nan 0.000 0.524 20 G N 0.499 108.800 108.800 -0.833 0.000 2.569 20 G HA2 0.491 4.450 3.960 -0.001 0.000 0.300 20 G HA3 0.491 4.450 3.960 -0.001 0.000 0.300 20 G C -1.385 173.327 174.900 -0.313 0.000 1.269 20 G CA -0.481 44.206 45.100 -0.690 0.000 0.959 20 G HN 0.272 nan 8.290 nan 0.000 0.478 21 D N 0.465 120.883 120.400 0.030 0.000 2.323 21 D HA 0.320 4.959 4.640 -0.001 0.000 0.242 21 D C -0.975 175.441 176.300 0.194 0.000 1.347 21 D CA -0.210 53.878 54.000 0.147 0.000 0.988 21 D CB 1.597 42.436 40.800 0.066 0.000 1.314 21 D HN 0.162 nan 8.370 nan 0.000 0.564 22 V N 4.092 124.149 119.914 0.237 0.000 2.347 22 V HA 0.288 4.408 4.120 -0.001 0.000 0.280 22 V C 0.759 176.965 176.094 0.188 0.000 1.021 22 V CA -0.770 61.605 62.300 0.125 0.000 0.847 22 V CB 0.929 32.679 31.823 -0.122 0.000 0.990 22 V HN 0.622 nan 8.190 nan 0.000 0.444 23 N N 3.802 122.645 118.700 0.238 0.000 2.681 23 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 23 N C 1.143 176.835 175.510 0.303 0.000 1.133 23 N CA 1.909 55.120 53.050 0.267 0.000 0.732 23 N CB -0.975 37.657 38.487 0.243 0.000 1.107 23 N HN 1.442 nan 8.380 nan 0.000 0.559 24 G N -2.446 106.495 108.800 0.236 0.000 2.195 24 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.224 24 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.224 24 G C -0.413 174.522 174.900 0.058 0.000 0.990 24 G CA 0.120 45.287 45.100 0.112 0.000 0.639 24 G HN 0.617 nan 8.290 nan 0.000 0.514 25 H N 1.783 120.892 119.070 0.065 0.000 2.911 25 H HA 0.522 5.077 4.556 -0.001 0.000 0.273 25 H C 0.582 176.016 175.328 0.176 0.000 1.157 25 H CA 0.021 56.113 56.048 0.074 0.000 1.402 25 H CB 0.587 30.356 29.762 0.011 0.000 1.463 25 H HN 0.275 nan 8.280 nan 0.000 0.475 26 K N 3.553 124.088 120.400 0.224 0.000 2.218 26 K HA 0.391 4.710 4.320 -0.001 0.000 0.276 26 K C -0.592 176.199 176.600 0.319 0.000 1.022 26 K CA -0.382 56.034 56.287 0.215 0.000 0.946 26 K CB 0.926 33.470 32.500 0.073 0.000 1.000 26 K HN 0.471 nan 8.250 nan 0.000 0.468 27 F N -2.345 117.607 119.950 0.004 0.000 2.831 27 F HA 0.610 5.136 4.527 -0.001 0.000 0.318 27 F C -1.158 174.639 175.800 -0.004 0.000 1.174 27 F CA -1.110 56.892 58.000 0.003 0.000 0.918 27 F CB 1.309 40.308 39.000 -0.002 0.000 1.364 27 F HN 0.256 nan 8.300 nan 0.000 0.475 28 S N 0.416 116.112 115.700 -0.007 0.000 2.536 28 S HA 0.786 5.255 4.470 -0.001 0.000 0.271 28 S C -1.690 172.952 174.600 0.069 0.000 1.134 28 S CA -0.688 57.444 58.200 -0.112 0.000 0.897 28 S CB 2.125 65.291 63.200 -0.056 0.000 1.094 28 S HN 0.659 nan 8.310 nan 0.000 0.473 29 V N 2.025 121.966 119.914 0.046 0.000 2.656 29 V HA 0.682 4.801 4.120 -0.001 0.000 0.307 29 V C -0.287 175.902 176.094 0.159 0.000 1.051 29 V CA -0.554 61.840 62.300 0.156 0.000 0.893 29 V CB 2.070 34.014 31.823 0.201 0.000 0.999 29 V HN 0.794 nan 8.190 nan 0.000 0.426 30 S N 1.847 117.658 115.700 0.185 0.000 2.500 30 S HA 0.886 5.355 4.470 -0.001 0.000 0.301 30 S C 0.037 174.720 174.600 0.138 0.000 1.092 30 S CA -0.372 57.909 58.200 0.136 0.000 1.030 30 S CB 1.819 65.058 63.200 0.065 0.000 1.031 30 S HN 1.175 nan 8.310 nan 0.000 0.483 31 G N 1.945 110.757 108.800 0.019 0.000 2.682 31 G HA2 0.673 4.632 3.960 -0.001 0.000 0.300 31 G HA3 0.673 4.632 3.960 -0.001 0.000 0.300 31 G C -1.689 173.015 174.900 -0.326 0.000 1.391 31 G CA -0.680 44.191 45.100 -0.383 0.000 0.990 31 G HN 0.583 nan 8.290 nan 0.000 0.501 32 E N -0.407 119.574 120.200 -0.365 0.000 2.392 32 E HA 0.793 5.143 4.350 -0.001 0.000 0.269 32 E C -0.075 176.372 176.600 -0.254 0.000 0.924 32 E CA -0.983 55.280 56.400 -0.229 0.000 0.784 32 E CB 2.893 32.509 29.700 -0.140 0.000 1.292 32 E HN 0.985 nan 8.360 nan 0.000 0.447 33 G N 0.640 109.329 108.800 -0.185 0.000 2.325 33 G HA2 0.254 4.213 3.960 -0.001 0.000 0.295 33 G HA3 0.254 4.213 3.960 -0.001 0.000 0.295 33 G C -1.619 173.182 174.900 -0.165 0.000 1.274 33 G CA -0.776 44.216 45.100 -0.180 0.000 0.857 33 G HN 0.400 nan 8.290 nan 0.000 0.499 34 E N -1.209 118.880 120.200 -0.185 0.000 2.277 34 E HA 0.604 4.953 4.350 -0.001 0.000 0.266 34 E C -0.519 175.869 176.600 -0.352 0.000 0.901 34 E CA -0.974 55.306 56.400 -0.199 0.000 0.782 34 E CB 2.578 32.212 29.700 -0.110 0.000 1.228 34 E HN 0.793 nan 8.360 nan 0.000 0.424 35 G N 1.046 109.543 108.800 -0.504 0.000 2.666 35 G HA2 0.331 4.290 3.960 -0.001 0.000 0.303 35 G HA3 0.331 4.290 3.960 -0.001 0.000 0.303 35 G C -1.275 173.506 174.900 -0.198 0.000 1.412 35 G CA -0.321 44.252 45.100 -0.878 0.000 0.979 35 G HN 0.358 nan 8.290 nan 0.000 0.507 36 D N 2.258 122.677 120.400 0.032 0.000 2.404 36 D HA 0.407 5.047 4.640 -0.001 0.000 0.267 36 D C 1.295 177.745 176.300 0.250 0.000 1.194 36 D CA -0.203 53.925 54.000 0.213 0.000 0.910 36 D CB 1.492 42.438 40.800 0.243 0.000 1.090 36 D HN 0.357 nan 8.370 nan 0.000 0.511 37 A N 2.135 125.168 122.820 0.354 0.000 1.978 37 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 37 A C 2.040 179.653 177.584 0.047 0.000 1.170 37 A CA 1.738 53.907 52.037 0.220 0.000 0.636 37 A CB -0.405 18.700 19.000 0.174 0.000 0.810 37 A HN 0.530 nan 8.150 nan 0.000 0.448 38 T N -1.131 113.370 114.554 -0.087 0.000 2.721 38 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 38 T C 0.958 175.314 174.700 -0.574 0.000 1.038 38 T CA 2.124 63.970 62.100 -0.424 0.000 1.145 38 T CB -0.443 67.954 68.868 -0.786 0.000 0.858 38 T HN 0.698 nan 8.240 nan 0.000 0.459 39 Y N -0.437 119.947 120.300 0.140 0.000 2.612 39 Y HA 0.497 5.046 4.550 -0.001 0.000 0.250 39 Y C 1.620 177.643 175.900 0.204 0.000 1.175 39 Y CA -0.873 57.317 58.100 0.150 0.000 1.205 39 Y CB -0.136 38.422 38.460 0.163 0.000 1.201 39 Y HN 0.218 nan 8.280 nan 0.000 0.532 40 G N 1.494 110.430 108.800 0.226 0.000 2.296 40 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.282 40 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.282 40 G C 0.257 175.285 174.900 0.214 0.000 1.014 40 G CA 0.612 45.835 45.100 0.205 0.000 0.812 40 G HN 0.401 nan 8.290 nan 0.000 0.508 41 K N -0.214 120.311 120.400 0.209 0.000 2.258 41 K HA 0.655 4.974 4.320 -0.001 0.000 0.284 41 K C 0.046 176.543 176.600 -0.171 0.000 1.051 41 K CA -0.667 55.613 56.287 -0.012 0.000 0.923 41 K CB 0.350 32.962 32.500 0.187 0.000 1.046 41 K HN 0.179 nan 8.250 nan 0.000 0.474 42 L N 4.171 125.185 121.223 -0.348 0.000 2.376 42 L HA 0.388 4.728 4.340 -0.001 0.000 0.275 42 L C -0.662 176.049 176.870 -0.265 0.000 0.987 42 L CA -0.715 53.956 54.840 -0.282 0.000 0.828 42 L CB 2.196 44.127 42.059 -0.214 0.000 1.249 42 L HN 0.773 nan 8.230 nan 0.000 0.409 43 T N 1.683 116.111 114.554 -0.210 0.000 2.815 43 T HA 0.819 5.169 4.350 -0.001 0.000 0.289 43 T C -0.721 173.888 174.700 -0.151 0.000 1.000 43 T CA -0.613 61.394 62.100 -0.156 0.000 0.958 43 T CB 1.255 70.052 68.868 -0.120 0.000 0.944 43 T HN 0.235 nan 8.240 nan 0.000 0.442 44 L N 1.801 122.949 121.223 -0.125 0.000 2.424 44 L HA 0.702 5.042 4.340 -0.001 0.000 0.258 44 L C -0.540 176.211 176.870 -0.198 0.000 0.995 44 L CA -0.872 53.834 54.840 -0.224 0.000 0.821 44 L CB 2.721 44.598 42.059 -0.303 0.000 1.383 44 L HN 0.718 nan 8.230 nan 0.000 0.410 45 K N 1.356 121.553 120.400 -0.339 0.000 2.426 45 K HA 0.693 5.012 4.320 -0.001 0.000 0.254 45 K C -1.825 174.553 176.600 -0.370 0.000 0.936 45 K CA -0.371 55.816 56.287 -0.166 0.000 0.801 45 K CB 1.142 33.610 32.500 -0.053 0.000 1.139 45 K HN 0.354 nan 8.250 nan 0.000 0.424 46 F N 4.333 124.345 119.950 0.103 0.000 2.480 46 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 46 F C 0.047 175.928 175.800 0.135 0.000 1.091 46 F CA -0.968 57.091 58.000 0.098 0.000 0.972 46 F CB 1.333 40.389 39.000 0.093 0.000 1.150 46 F HN 0.178 nan 8.300 nan 0.000 0.467 47 I N 1.748 122.476 120.570 0.264 0.000 2.608 47 I HA 0.187 4.357 4.170 -0.001 0.000 0.295 47 I C -0.710 175.519 176.117 0.186 0.000 1.049 47 I CA -0.912 60.508 61.300 0.201 0.000 1.063 47 I CB 1.692 39.755 38.000 0.106 0.000 1.248 47 I HN 0.577 nan 8.210 nan 0.000 0.424 48 C N 5.472 124.870 119.300 0.163 0.000 2.227 48 C HA 0.267 4.726 4.460 -0.001 0.000 0.333 48 C C 1.842 176.899 174.990 0.112 0.000 1.145 48 C CA -0.129 58.980 59.018 0.153 0.000 1.643 48 C CB -1.077 26.746 27.740 0.139 0.000 2.185 48 C HN 0.981 nan 8.230 nan 0.000 0.497 49 T N 0.945 115.560 114.554 0.101 0.000 3.007 49 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 49 T C 1.252 175.988 174.700 0.060 0.000 1.107 49 T CA 1.759 63.899 62.100 0.066 0.000 1.118 49 T CB -0.452 68.445 68.868 0.049 0.000 0.889 49 T HN 0.837 nan 8.240 nan 0.000 0.506 50 T N -2.470 112.133 114.554 0.082 0.000 3.069 50 T HA 0.633 4.982 4.350 -0.001 0.000 0.252 50 T C 1.364 176.106 174.700 0.070 0.000 1.053 50 T CA 0.172 62.317 62.100 0.074 0.000 0.964 50 T CB 0.292 69.218 68.868 0.095 0.000 1.005 50 T HN 0.762 nan 8.240 nan 0.000 0.532 51 G N 1.726 110.567 108.800 0.069 0.000 2.344 51 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.215 51 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.215 51 G C -1.254 173.674 174.900 0.046 0.000 1.293 51 G CA -0.830 44.300 45.100 0.050 0.000 1.305 51 G HN 0.421 nan 8.290 nan 0.000 0.484 52 K N 0.656 121.076 120.400 0.033 0.000 2.156 52 K HA 0.582 4.902 4.320 -0.001 0.000 0.271 52 K C -0.706 175.892 176.600 -0.002 0.000 0.995 52 K CA -0.720 55.568 56.287 0.003 0.000 0.890 52 K CB 2.492 34.980 32.500 -0.020 0.000 1.073 52 K HN 0.386 nan 8.250 nan 0.000 0.454 53 L N 6.229 127.430 121.223 -0.036 0.000 2.361 53 L HA 0.117 4.456 4.340 -0.001 0.000 0.278 53 L C -1.364 175.417 176.870 -0.148 0.000 1.113 53 L CA -1.213 53.557 54.840 -0.116 0.000 0.849 53 L CB 0.673 42.676 42.059 -0.094 0.000 1.155 53 L HN 0.475 nan 8.230 nan 0.000 0.452 54 P HA -0.068 nan 4.420 nan 0.000 0.230 54 P C -0.119 176.957 177.300 -0.374 0.000 1.158 54 P CA 0.810 63.755 63.100 -0.259 0.000 0.769 54 P CB 0.001 31.521 31.700 -0.299 0.000 0.807 55 V N -5.946 113.703 119.914 -0.442 0.000 3.141 55 V HA 0.691 4.810 4.120 -0.001 0.000 0.312 55 V C -3.081 172.851 176.094 -0.271 0.000 1.157 55 V CA -3.103 58.888 62.300 -0.517 0.000 1.041 55 V CB 1.247 32.757 31.823 -0.522 0.000 1.071 55 V HN -0.324 nan 8.190 nan 0.000 0.441 59 T N -1.465 113.080 114.554 -0.016 0.000 3.148 59 T HA 0.168 4.517 4.350 -0.001 0.000 0.253 59 T C 1.133 176.032 174.700 0.331 0.000 1.134 59 T CA 0.520 62.714 62.100 0.156 0.000 1.051 59 T CB -0.175 68.701 68.868 0.013 0.000 0.959 59 T HN 0.105 nan 8.240 nan 0.000 0.525 60 L N 0.008 121.324 121.223 0.155 0.000 2.858 60 L HA 0.333 4.672 4.340 -0.001 0.000 0.251 60 L C 2.102 178.978 176.870 0.010 0.000 1.149 60 L CA -0.147 54.740 54.840 0.080 0.000 0.955 60 L CB 0.305 42.352 42.059 -0.019 0.000 1.289 60 L HN 0.089 nan 8.230 nan 0.000 0.542 61 V N 0.604 120.554 119.914 0.060 0.000 2.261 61 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 61 V C 2.740 178.863 176.094 0.047 0.000 1.047 61 V CA 2.809 65.109 62.300 -0.000 0.000 1.015 61 V CB -0.703 31.148 31.823 0.046 0.000 0.642 61 V HN 0.670 nan 8.190 nan 0.000 0.446 62 T N -3.557 111.102 114.554 0.175 0.000 3.051 62 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 62 T C 1.550 176.374 174.700 0.208 0.000 1.127 62 T CA 1.747 63.975 62.100 0.215 0.000 1.107 62 T CB -0.276 68.819 68.868 0.378 0.000 0.898 62 T HN 0.481 nan 8.240 nan 0.000 0.517 63 T N 1.343 115.991 114.554 0.157 0.000 2.953 63 T HA 0.383 4.732 4.350 -0.001 0.000 0.247 63 T C 0.917 175.646 174.700 0.048 0.000 1.029 63 T CA -0.057 62.112 62.100 0.115 0.000 1.144 63 T CB -0.134 68.787 68.868 0.088 0.000 0.870 63 T HN 0.268 nan 8.240 nan 0.000 0.446 69 Q N 0.521 120.260 119.800 -0.101 0.000 2.585 69 Q HA -0.150 4.189 4.340 -0.001 0.000 0.219 69 Q C 1.882 177.469 176.000 -0.688 0.000 0.984 69 Q CA 1.767 57.294 55.803 -0.460 0.000 0.915 69 Q CB -0.253 28.020 28.738 -0.775 0.000 0.967 69 Q HN 1.137 nan 8.270 nan 0.000 0.530 70 C N -2.509 116.595 119.300 -0.326 0.000 2.626 70 C HA 0.200 4.659 4.460 -0.001 0.000 0.266 70 C C 1.152 175.645 174.990 -0.828 0.000 1.317 70 C CA -0.657 58.130 59.018 -0.385 0.000 1.716 70 C CB -1.139 26.509 27.740 -0.153 0.000 1.819 70 C HN 0.208 nan 8.230 nan 0.000 0.578 71 F N 2.570 122.326 119.950 -0.323 0.000 2.639 71 F HA 0.259 4.786 4.527 -0.001 0.000 0.302 71 F C 1.429 177.150 175.800 -0.131 0.000 1.097 71 F CA -0.317 57.550 58.000 -0.222 0.000 1.294 71 F CB -0.089 38.875 39.000 -0.060 0.000 1.027 71 F HN 0.247 nan 8.300 nan 0.000 0.550 72 S N 0.191 115.879 115.700 -0.019 0.000 2.584 72 S HA 0.337 4.806 4.470 -0.001 0.000 0.273 72 S C 0.112 174.772 174.600 0.100 0.000 1.311 72 S CA -0.869 57.350 58.200 0.031 0.000 1.034 72 S CB 1.381 64.562 63.200 -0.032 0.000 0.939 72 S HN 0.358 nan 8.310 nan 0.000 0.513 73 R N 1.654 122.192 120.500 0.063 0.000 2.216 73 R HA 0.236 4.575 4.340 -0.001 0.000 0.332 73 R C -1.597 174.719 176.300 0.027 0.000 1.056 73 R CA -0.362 55.777 56.100 0.065 0.000 0.901 73 R CB 0.094 30.419 30.300 0.041 0.000 1.039 73 R HN 0.755 nan 8.270 nan 0.000 0.456 74 Y N 6.256 126.525 120.300 -0.053 0.000 2.335 74 Y HA 0.301 4.850 4.550 -0.001 0.000 0.339 74 Y C -1.756 174.085 175.900 -0.099 0.000 0.987 74 Y CA -2.304 55.749 58.100 -0.078 0.000 1.140 74 Y CB 1.436 39.853 38.460 -0.070 0.000 1.173 74 Y HN 0.612 nan 8.280 nan 0.000 0.486 75 P HA -0.094 nan 4.420 nan 0.000 0.267 75 P C 0.491 177.754 177.300 -0.062 0.000 1.201 75 P CA 0.380 63.443 63.100 -0.062 0.000 0.775 75 P CB 0.841 32.460 31.700 -0.135 0.000 0.854 76 D N 1.382 121.806 120.400 0.040 0.000 2.149 76 D HA -0.267 4.372 4.640 -0.001 0.000 0.194 76 D C 1.442 177.762 176.300 0.033 0.000 1.001 76 D CA 1.456 55.485 54.000 0.048 0.000 0.849 76 D CB -0.230 40.618 40.800 0.081 0.000 0.939 76 D HN 0.570 nan 8.370 nan 0.000 0.449 77 H N -0.869 118.220 119.070 0.031 0.000 2.563 77 H HA 0.066 4.621 4.556 -0.001 0.000 0.272 77 H C 1.197 176.564 175.328 0.065 0.000 1.005 77 H CA 0.490 56.558 56.048 0.034 0.000 1.171 77 H CB -0.296 29.484 29.762 0.030 0.000 1.351 77 H HN 0.342 nan 8.280 nan 0.000 0.602 78 M N -0.008 119.406 119.600 -0.310 0.000 2.279 78 M HA 0.132 4.611 4.480 -0.001 0.000 0.306 78 M C 1.411 177.726 176.300 0.025 0.000 0.965 78 M CA -0.042 55.210 55.300 -0.081 0.000 1.038 78 M CB 0.732 33.232 32.600 -0.167 0.000 1.636 78 M HN -0.021 nan 8.290 nan 0.000 0.574 79 K N 1.204 121.579 120.400 -0.042 0.000 2.520 79 K HA -0.099 4.220 4.320 -0.001 0.000 0.197 79 K C 1.514 177.998 176.600 -0.195 0.000 1.043 79 K CA 0.701 56.933 56.287 -0.092 0.000 0.944 79 K CB -0.033 32.432 32.500 -0.058 0.000 0.770 79 K HN 0.361 nan 8.250 nan 0.000 0.480 80 R N -0.058 120.275 120.500 -0.278 0.000 2.310 80 R HA 0.007 4.346 4.340 -0.001 0.000 0.202 80 R C 0.172 176.137 176.300 -0.558 0.000 0.933 80 R CA 0.647 56.509 56.100 -0.397 0.000 1.054 80 R CB -0.153 29.882 30.300 -0.442 0.000 0.985 80 R HN 0.301 nan 8.270 nan 0.000 0.489 81 H N 0.103 119.068 119.070 -0.174 0.000 2.662 81 H HA 0.201 4.756 4.556 -0.001 0.000 0.268 81 H C -0.636 174.497 175.328 -0.324 0.000 1.152 81 H CA -0.594 55.337 56.048 -0.194 0.000 1.072 81 H CB 0.818 30.422 29.762 -0.262 0.000 1.660 81 H HN 0.120 nan 8.280 nan 0.000 0.584 82 D N 1.029 121.155 120.400 -0.456 0.000 2.494 82 D HA -0.043 4.596 4.640 -0.001 0.000 0.217 82 D C 0.931 177.033 176.300 -0.330 0.000 1.153 82 D CA -0.447 53.136 54.000 -0.695 0.000 0.954 82 D CB -0.144 40.178 40.800 -0.796 0.000 1.034 82 D HN 0.080 nan 8.370 nan 0.000 0.518 83 F N 3.828 123.513 119.950 -0.441 0.000 2.102 83 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 83 F C 1.288 176.806 175.800 -0.469 0.000 1.105 83 F CA 1.335 59.044 58.000 -0.485 0.000 1.239 83 F CB -0.281 38.311 39.000 -0.680 0.000 0.991 83 F HN 0.211 nan 8.300 nan 0.000 0.474 84 F N 1.274 121.049 119.950 -0.292 0.000 2.043 84 F HA -0.258 4.268 4.527 -0.001 0.000 0.297 84 F C 2.434 178.115 175.800 -0.197 0.000 1.118 84 F CA 2.157 59.963 58.000 -0.322 0.000 1.202 84 F CB -1.298 37.618 39.000 -0.141 0.000 0.965 84 F HN -0.112 nan 8.300 nan 0.000 0.482 85 K N 0.214 120.583 120.400 -0.051 0.000 2.148 85 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 85 K C 2.224 178.844 176.600 0.033 0.000 1.050 85 K CA 1.462 57.767 56.287 0.029 0.000 0.942 85 K CB -0.489 31.977 32.500 -0.058 0.000 0.724 85 K HN 0.363 nan 8.250 nan 0.000 0.446 86 S N 0.894 116.512 115.700 -0.137 0.000 2.442 86 S HA -0.070 4.400 4.470 -0.001 0.000 0.236 86 S C 2.086 176.596 174.600 -0.149 0.000 1.007 86 S CA 0.899 59.014 58.200 -0.142 0.000 0.965 86 S CB -0.105 62.984 63.200 -0.186 0.000 0.773 86 S HN 0.281 nan 8.310 nan 0.000 0.504 87 A N 0.280 122.967 122.820 -0.222 0.000 2.132 87 A HA 0.483 4.802 4.320 -0.001 0.000 0.213 87 A C 0.959 178.569 177.584 0.044 0.000 1.154 87 A CA 0.080 52.033 52.037 -0.140 0.000 0.753 87 A CB -0.382 18.472 19.000 -0.243 0.000 0.826 87 A HN 0.507 nan 8.150 nan 0.000 0.469 88 M N 0.145 119.821 119.600 0.125 0.000 2.202 88 M HA 0.241 4.721 4.480 -0.001 0.000 0.316 88 M C -1.446 174.917 176.300 0.105 0.000 1.138 88 M CA -2.198 53.221 55.300 0.198 0.000 1.151 88 M CB 0.719 33.554 32.600 0.392 0.000 1.422 88 M HN -0.044 nan 8.290 nan 0.000 0.471 89 P HA 0.002 nan 4.420 nan 0.000 0.245 89 P C -0.012 177.376 177.300 0.147 0.000 1.206 89 P CA 0.818 64.034 63.100 0.193 0.000 0.781 89 P CB 0.172 31.879 31.700 0.012 0.000 0.994 90 E N 0.457 120.703 120.200 0.076 0.000 2.265 90 E HA 0.110 4.459 4.350 -0.001 0.000 0.196 90 E C 1.389 178.014 176.600 0.043 0.000 0.996 90 E CA 0.967 57.398 56.400 0.052 0.000 0.832 90 E CB -0.772 28.951 29.700 0.038 0.000 0.756 90 E HN 0.328 nan 8.360 nan 0.000 0.491 91 G N -0.074 108.755 108.800 0.048 0.000 2.741 91 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.222 91 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.222 91 G C -0.705 174.214 174.900 0.032 0.000 1.364 91 G CA -0.292 44.780 45.100 -0.046 0.000 0.866 91 G HN 0.325 nan 8.290 nan 0.000 0.555 92 Y N -4.085 116.255 120.300 0.066 0.000 2.638 92 Y HA 0.722 5.271 4.550 -0.001 0.000 0.335 92 Y C -0.261 175.717 175.900 0.131 0.000 1.155 92 Y CA -1.433 56.730 58.100 0.106 0.000 1.046 92 Y CB 0.833 39.379 38.460 0.144 0.000 1.303 92 Y HN 0.822 nan 8.280 nan 0.000 0.460 93 V N 2.455 122.593 119.914 0.373 0.000 2.439 93 V HA 0.391 4.510 4.120 -0.001 0.000 0.282 93 V C -0.514 175.806 176.094 0.376 0.000 1.039 93 V CA -0.503 61.956 62.300 0.266 0.000 0.913 93 V CB 1.210 33.140 31.823 0.177 0.000 0.983 93 V HN 0.810 nan 8.190 nan 0.000 0.460 94 Q N 3.778 123.771 119.800 0.321 0.000 2.333 94 Q HA 0.496 4.835 4.340 -0.001 0.000 0.268 94 Q C -0.936 175.190 176.000 0.210 0.000 1.007 94 Q CA -0.483 55.516 55.803 0.326 0.000 0.810 94 Q CB 1.638 30.622 28.738 0.409 0.000 1.264 94 Q HN 0.807 nan 8.270 nan 0.000 0.452 95 E N 3.162 123.469 120.200 0.179 0.000 2.238 95 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 95 E C -0.930 175.754 176.600 0.141 0.000 0.887 95 E CA -0.891 55.590 56.400 0.134 0.000 0.769 95 E CB 2.073 31.835 29.700 0.104 0.000 1.187 95 E HN 0.400 nan 8.360 nan 0.000 0.416 96 R N 0.650 121.219 120.500 0.116 0.000 2.836 96 R HA 0.556 4.896 4.340 -0.001 0.000 0.269 96 R C -1.174 175.144 176.300 0.030 0.000 1.010 96 R CA -0.807 55.355 56.100 0.104 0.000 0.930 96 R CB 2.505 32.882 30.300 0.128 0.000 1.218 96 R HN 0.457 nan 8.270 nan 0.000 0.473 97 T N 2.135 116.672 114.554 -0.028 0.000 3.066 97 T HA 0.434 4.783 4.350 -0.001 0.000 0.318 97 T C -0.091 174.363 174.700 -0.409 0.000 0.979 97 T CA -0.487 61.483 62.100 -0.216 0.000 1.025 97 T CB 0.644 69.372 68.868 -0.235 0.000 1.002 97 T HN 0.324 nan 8.240 nan 0.000 0.453 98 I N 3.273 123.580 120.570 -0.439 0.000 2.331 98 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 98 I C -0.663 175.089 176.117 -0.607 0.000 0.998 98 I CA -0.695 60.243 61.300 -0.603 0.000 1.267 98 I CB 0.815 38.492 38.000 -0.538 0.000 1.386 98 I HN 0.516 nan 8.210 nan 0.000 0.476 99 F N 6.030 125.796 119.950 -0.307 0.000 2.361 99 F HA 0.411 4.937 4.527 -0.001 0.000 0.364 99 F C -0.206 175.389 175.800 -0.343 0.000 1.117 99 F CA -0.510 57.367 58.000 -0.205 0.000 1.071 99 F CB 0.739 39.683 39.000 -0.093 0.000 1.188 99 F HN 0.234 nan 8.300 nan 0.000 0.464 100 F N 3.439 123.370 119.950 -0.031 0.000 2.404 100 F HA 0.246 4.772 4.527 -0.001 0.000 0.358 100 F C 0.774 176.558 175.800 -0.026 0.000 1.120 100 F CA -0.850 57.132 58.000 -0.031 0.000 1.144 100 F CB 0.755 39.730 39.000 -0.042 0.000 1.133 100 F HN 0.326 nan 8.300 nan 0.000 0.495 101 K N 4.138 124.594 120.400 0.093 0.000 2.530 101 K HA -0.135 4.184 4.320 -0.001 0.000 0.280 101 K C 0.215 176.848 176.600 0.055 0.000 1.004 101 K CA 0.677 56.993 56.287 0.050 0.000 1.071 101 K CB 0.145 32.662 32.500 0.029 0.000 0.876 101 K HN 0.726 nan 8.250 nan 0.000 0.487 102 D N 2.066 122.475 120.400 0.015 0.000 2.751 102 D HA -0.232 4.408 4.640 -0.001 0.000 0.233 102 D C -0.306 175.989 176.300 -0.008 0.000 1.149 102 D CA 1.272 55.273 54.000 0.001 0.000 0.682 102 D CB -0.363 40.443 40.800 0.010 0.000 1.068 102 D HN 0.629 nan 8.370 nan 0.000 0.429 103 D N -2.134 118.242 120.400 -0.041 0.000 2.946 103 D HA 0.461 5.101 4.640 -0.001 0.000 0.337 103 D C 0.566 176.624 176.300 -0.403 0.000 1.332 103 D CA 0.165 54.081 54.000 -0.140 0.000 0.935 103 D CB 0.635 41.415 40.800 -0.032 0.000 1.440 103 D HN 0.010 nan 8.370 nan 0.000 0.540 104 G N -0.620 107.514 108.800 -1.109 0.000 2.611 104 G HA2 0.449 4.408 3.960 -0.001 0.000 0.273 104 G HA3 0.449 4.408 3.960 -0.001 0.000 0.273 104 G C -0.302 173.811 174.900 -1.312 0.000 1.305 104 G CA -0.144 43.917 45.100 -1.732 0.000 1.010 104 G HN 0.643 nan 8.290 nan 0.000 0.509 105 N N -2.876 115.412 118.700 -0.688 0.000 2.262 105 N HA 0.471 5.211 4.740 -0.001 0.000 0.295 105 N C -1.859 173.816 175.510 0.274 0.000 1.161 105 N CA -0.880 52.097 53.050 -0.121 0.000 0.767 105 N CB 1.653 40.043 38.487 -0.162 0.000 1.499 105 N HN 0.309 nan 8.380 nan 0.000 0.476 106 Y N 0.204 120.610 120.300 0.177 0.000 2.331 106 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 106 Y C -0.284 175.600 175.900 -0.027 0.000 0.992 106 Y CA -1.116 57.075 58.100 0.152 0.000 1.121 106 Y CB 1.611 40.191 38.460 0.200 0.000 1.184 106 Y HN 0.405 nan 8.280 nan 0.000 0.469 107 K N 3.114 123.610 120.400 0.161 0.000 2.425 107 K HA 0.437 4.756 4.320 -0.001 0.000 0.259 107 K C -0.364 176.267 176.600 0.052 0.000 0.978 107 K CA -0.515 55.804 56.287 0.053 0.000 0.883 107 K CB 1.681 34.202 32.500 0.034 0.000 1.110 107 K HN 0.718 nan 8.250 nan 0.000 0.436 108 T N 0.215 114.798 114.554 0.049 0.000 2.908 108 T HA 0.545 4.894 4.350 -0.001 0.000 0.290 108 T C -0.463 174.270 174.700 0.055 0.000 1.034 108 T CA -1.015 61.109 62.100 0.040 0.000 1.010 108 T CB 2.152 71.048 68.868 0.047 0.000 1.068 108 T HN 0.592 nan 8.240 nan 0.000 0.481 109 R N 1.204 121.732 120.500 0.046 0.000 2.518 109 R HA 0.663 5.003 4.340 -0.001 0.000 0.296 109 R C -1.321 175.012 176.300 0.054 0.000 1.080 109 R CA -0.500 55.636 56.100 0.061 0.000 0.922 109 R CB 1.246 31.575 30.300 0.049 0.000 1.184 109 R HN 1.017 nan 8.270 nan 0.000 0.445 110 A N 3.134 126.001 122.820 0.079 0.000 2.386 110 A HA 0.586 4.905 4.320 -0.001 0.000 0.308 110 A C -1.125 176.497 177.584 0.063 0.000 1.128 110 A CA -0.665 51.410 52.037 0.064 0.000 0.789 110 A CB 1.750 20.798 19.000 0.080 0.000 1.325 110 A HN 0.749 nan 8.150 nan 0.000 0.437 111 E N 0.543 120.755 120.200 0.021 0.000 2.220 111 E HA 0.491 4.840 4.350 -0.001 0.000 0.256 111 E C -1.560 174.985 176.600 -0.091 0.000 0.881 111 E CA -0.432 55.957 56.400 -0.018 0.000 0.766 111 E CB 1.764 31.459 29.700 -0.008 0.000 1.187 111 E HN 0.438 nan 8.360 nan 0.000 0.419 112 V N 4.660 124.430 119.914 -0.239 0.000 2.370 112 V HA 0.506 4.625 4.120 -0.001 0.000 0.279 112 V C -0.014 175.852 176.094 -0.380 0.000 1.029 112 V CA -0.493 61.598 62.300 -0.349 0.000 0.870 112 V CB 0.694 32.183 31.823 -0.558 0.000 0.984 112 V HN 0.639 nan 8.190 nan 0.000 0.451 113 K N 3.310 123.570 120.400 -0.234 0.000 2.615 113 K HA 0.583 4.903 4.320 -0.001 0.000 0.291 113 K C -1.879 174.634 176.600 -0.145 0.000 1.017 113 K CA -0.885 55.310 56.287 -0.153 0.000 0.882 113 K CB 1.654 34.114 32.500 -0.066 0.000 1.522 113 K HN 0.234 nan 8.250 nan 0.000 0.412 114 F N 1.321 121.241 119.950 -0.050 0.000 2.394 114 F HA 0.314 4.840 4.527 -0.001 0.000 0.340 114 F C 0.079 175.857 175.800 -0.036 0.000 1.105 114 F CA -0.090 57.880 58.000 -0.049 0.000 1.124 114 F CB 1.448 40.397 39.000 -0.086 0.000 1.145 114 F HN 0.402 nan 8.300 nan 0.000 0.505 115 E N 2.998 123.332 120.200 0.222 0.000 2.795 115 E HA 0.397 4.747 4.350 -0.001 0.000 0.226 115 E C 0.660 177.335 176.600 0.125 0.000 1.088 115 E CA 0.079 56.551 56.400 0.119 0.000 0.812 115 E CB 0.905 30.645 29.700 0.066 0.000 1.328 115 E HN 0.834 nan 8.360 nan 0.000 0.410 116 G N 3.536 112.391 108.800 0.091 0.000 2.728 116 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.269 116 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.269 116 G C 0.285 175.197 174.900 0.019 0.000 1.334 116 G CA 0.171 45.291 45.100 0.033 0.000 0.974 116 G HN 0.442 nan 8.290 nan 0.000 0.550 117 D N 1.555 121.992 120.400 0.062 0.000 2.440 117 D HA 0.317 4.956 4.640 -0.001 0.000 0.216 117 D C 0.331 176.803 176.300 0.286 0.000 1.150 117 D CA 0.814 54.854 54.000 0.066 0.000 0.832 117 D CB 0.628 41.435 40.800 0.012 0.000 0.992 117 D HN 0.338 nan 8.370 nan 0.000 0.502 118 T N 1.733 116.475 114.554 0.314 0.000 2.779 118 T HA 0.226 4.576 4.350 -0.001 0.000 0.280 118 T C -0.028 174.732 174.700 0.100 0.000 0.987 118 T CA -0.612 61.620 62.100 0.219 0.000 0.966 118 T CB 2.129 71.058 68.868 0.101 0.000 0.933 118 T HN -0.066 nan 8.240 nan 0.000 0.442 119 L N 5.671 126.816 121.223 -0.129 0.000 2.361 119 L HA 0.454 4.794 4.340 -0.001 0.000 0.278 119 L C -0.712 176.072 176.870 -0.143 0.000 1.113 119 L CA 0.071 54.633 54.840 -0.464 0.000 0.849 119 L CB 0.169 42.071 42.059 -0.261 0.000 1.155 119 L HN 0.410 nan 8.230 nan 0.000 0.452 120 V N 4.913 124.735 119.914 -0.154 0.000 2.667 120 V HA 0.466 4.586 4.120 -0.001 0.000 0.308 120 V C -0.129 175.929 176.094 -0.059 0.000 1.048 120 V CA -0.915 61.348 62.300 -0.063 0.000 0.928 120 V CB 1.935 33.736 31.823 -0.037 0.000 1.004 120 V HN 0.830 nan 8.190 nan 0.000 0.444 121 N N 2.517 121.211 118.700 -0.010 0.000 2.675 121 N HA 0.284 5.023 4.740 -0.001 0.000 0.254 121 N C -0.684 174.841 175.510 0.024 0.000 1.224 121 N CA -0.460 52.593 53.050 0.006 0.000 0.777 121 N CB 0.867 39.384 38.487 0.051 0.000 1.256 121 N HN 0.605 nan 8.380 nan 0.000 0.531 122 R N 3.116 123.619 120.500 0.005 0.000 2.220 122 R HA 0.412 4.751 4.340 -0.001 0.000 0.340 122 R C -0.097 176.208 176.300 0.009 0.000 1.076 122 R CA -0.268 55.837 56.100 0.007 0.000 0.920 122 R CB 0.617 30.916 30.300 -0.002 0.000 1.062 122 R HN 0.475 nan 8.270 nan 0.000 0.469 123 I N 0.963 121.538 120.570 0.008 0.000 2.577 123 I HA 0.275 4.444 4.170 -0.001 0.000 0.305 123 I C 0.287 176.385 176.117 -0.032 0.000 0.986 123 I CA -0.536 60.765 61.300 0.001 0.000 1.189 123 I CB 1.557 39.562 38.000 0.007 0.000 1.355 123 I HN 0.461 nan 8.210 nan 0.000 0.476 124 E N 5.783 125.965 120.200 -0.030 0.000 2.279 124 E HA 0.419 4.768 4.350 -0.001 0.000 0.252 124 E C -1.819 174.748 176.600 -0.056 0.000 0.894 124 E CA -0.564 55.804 56.400 -0.053 0.000 0.785 124 E CB 1.827 31.511 29.700 -0.028 0.000 1.237 124 E HN 0.577 nan 8.360 nan 0.000 0.418 125 L N 4.120 125.279 121.223 -0.106 0.000 2.322 125 L HA 0.605 4.944 4.340 -0.001 0.000 0.281 125 L C -1.200 175.626 176.870 -0.073 0.000 1.014 125 L CA -0.676 54.103 54.840 -0.102 0.000 0.815 125 L CB 1.070 43.027 42.059 -0.170 0.000 1.247 125 L HN 0.287 nan 8.230 nan 0.000 0.421 126 K N 3.366 123.760 120.400 -0.010 0.000 2.502 126 K HA 0.656 4.975 4.320 -0.001 0.000 0.254 126 K C -0.704 175.984 176.600 0.146 0.000 0.947 126 K CA -0.327 55.991 56.287 0.052 0.000 0.834 126 K CB 1.867 34.400 32.500 0.054 0.000 1.112 126 K HN 0.682 nan 8.250 nan 0.000 0.427 127 G N 4.479 113.405 108.800 0.209 0.000 2.470 127 G HA2 0.691 4.650 3.960 -0.001 0.000 0.320 127 G HA3 0.691 4.650 3.960 -0.001 0.000 0.320 127 G C -0.889 174.258 174.900 0.412 0.000 1.245 127 G CA -0.733 44.637 45.100 0.451 0.000 0.935 127 G HN 0.723 nan 8.290 nan 0.000 0.476 128 I N -1.251 119.574 120.570 0.426 0.000 3.006 128 I HA 0.704 4.873 4.170 -0.001 0.000 0.306 128 I C -0.342 175.844 176.117 0.114 0.000 1.250 128 I CA -0.971 60.490 61.300 0.269 0.000 0.996 128 I CB 2.737 40.826 38.000 0.149 0.000 1.261 128 I HN 0.484 nan 8.210 nan 0.000 0.442 129 D N 1.220 121.663 120.400 0.070 0.000 3.059 129 D HA -0.174 4.466 4.640 -0.001 0.000 0.208 129 D C -0.514 175.694 176.300 -0.154 0.000 1.079 129 D CA 1.067 55.033 54.000 -0.057 0.000 0.986 129 D CB -1.027 39.701 40.800 -0.121 0.000 1.090 129 D HN 0.454 nan 8.370 nan 0.000 0.428 130 F N 1.314 121.262 119.950 -0.003 0.000 2.429 130 F HA 0.219 4.746 4.527 -0.001 0.000 0.348 130 F C 1.575 177.349 175.800 -0.042 0.000 1.109 130 F CA 0.057 58.026 58.000 -0.051 0.000 1.232 130 F CB 0.631 39.565 39.000 -0.109 0.000 1.157 130 F HN -0.415 nan 8.300 nan 0.000 0.564 131 K N 2.267 122.730 120.400 0.105 0.000 2.349 131 K HA 0.211 4.530 4.320 -0.001 0.000 0.288 131 K C 1.200 177.829 176.600 0.049 0.000 1.058 131 K CA 0.367 56.687 56.287 0.055 0.000 0.953 131 K CB 0.948 33.463 32.500 0.025 0.000 0.997 131 K HN 0.830 nan 8.250 nan 0.000 0.477 132 E N 2.708 122.932 120.200 0.041 0.000 2.169 132 E HA -0.264 4.086 4.350 -0.001 0.000 0.202 132 E C 1.405 178.002 176.600 -0.005 0.000 1.016 132 E CA 2.397 58.810 56.400 0.022 0.000 0.817 132 E CB -0.991 28.733 29.700 0.040 0.000 0.736 132 E HN 0.848 nan 8.360 nan 0.000 0.462 133 D N -0.312 120.090 120.400 0.003 0.000 2.424 133 D HA 0.487 5.126 4.640 -0.001 0.000 0.220 133 D C 1.061 177.355 176.300 -0.009 0.000 1.150 133 D CA 0.537 54.534 54.000 -0.004 0.000 0.831 133 D CB -0.147 40.657 40.800 0.006 0.000 0.981 133 D HN 0.690 nan 8.370 nan 0.000 0.500 134 G N -0.161 108.633 108.800 -0.010 0.000 2.529 134 G HA2 0.105 4.064 3.960 -0.001 0.000 0.277 134 G HA3 0.105 4.064 3.960 -0.001 0.000 0.277 134 G C 0.955 175.835 174.900 -0.035 0.000 1.383 134 G CA -0.063 45.034 45.100 -0.005 0.000 1.050 134 G HN 0.249 nan 8.290 nan 0.000 0.526 135 N N -1.003 117.681 118.700 -0.027 0.000 2.396 135 N HA -0.058 4.682 4.740 -0.001 0.000 0.180 135 N C 1.998 177.422 175.510 -0.144 0.000 1.028 135 N CA 0.576 53.599 53.050 -0.045 0.000 0.893 135 N CB 0.048 38.539 38.487 0.006 0.000 0.967 135 N HN 0.316 nan 8.380 nan 0.000 0.440 136 I N 0.750 121.190 120.570 -0.218 0.000 2.405 136 I HA -0.051 4.118 4.170 -0.001 0.000 0.236 136 I C 2.100 177.905 176.117 -0.521 0.000 1.071 136 I CA 0.568 61.612 61.300 -0.426 0.000 1.398 136 I CB -0.636 36.994 38.000 -0.617 0.000 1.162 136 I HN -0.072 nan 8.210 nan 0.000 0.432 137 L N 0.569 121.543 121.223 -0.415 0.000 2.450 137 L HA -0.079 4.261 4.340 -0.001 0.000 0.224 137 L C 2.056 178.749 176.870 -0.295 0.000 1.149 137 L CA 1.049 55.642 54.840 -0.412 0.000 0.816 137 L CB -0.888 41.004 42.059 -0.279 0.000 0.932 137 L HN 0.438 nan 8.230 nan 0.000 0.449 138 G N -3.084 105.585 108.800 -0.217 0.000 2.986 138 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.213 138 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.213 138 G C 0.231 175.124 174.900 -0.013 0.000 1.156 138 G CA -0.292 44.759 45.100 -0.082 0.000 0.763 138 G HN 0.486 nan 8.290 nan 0.000 0.547 139 H N -0.204 118.802 119.070 -0.105 0.000 2.740 139 H HA -0.110 4.446 4.556 -0.001 0.000 0.327 139 H C 0.516 175.811 175.328 -0.056 0.000 1.077 139 H CA 1.256 57.247 56.048 -0.095 0.000 1.088 139 H CB -1.019 28.686 29.762 -0.095 0.000 1.619 139 H HN 0.474 nan 8.280 nan 0.000 0.386 140 K N 0.970 121.380 120.400 0.018 0.000 2.477 140 K HA 0.277 4.596 4.320 -0.001 0.000 0.208 140 K C 0.542 177.169 176.600 0.044 0.000 1.117 140 K CA -0.103 56.204 56.287 0.033 0.000 1.039 140 K CB 1.242 33.754 32.500 0.020 0.000 0.937 140 K HN 0.117 nan 8.250 nan 0.000 0.570 141 L N 2.230 123.476 121.223 0.038 0.000 2.305 141 L HA 0.243 4.583 4.340 -0.001 0.000 0.281 141 L C 0.253 177.189 176.870 0.109 0.000 1.085 141 L CA -0.498 54.383 54.840 0.069 0.000 0.813 141 L CB 0.869 42.939 42.059 0.018 0.000 1.157 141 L HN 0.065 nan 8.230 nan 0.000 0.436 142 E N 1.513 121.793 120.200 0.133 0.000 2.398 142 E HA -0.038 4.312 4.350 -0.001 0.000 0.263 142 E C -1.165 175.564 176.600 0.214 0.000 1.046 142 E CA 0.090 56.584 56.400 0.155 0.000 0.908 142 E CB 0.704 30.484 29.700 0.134 0.000 0.963 142 E HN 0.341 nan 8.360 nan 0.000 0.431 143 Y N 4.629 124.967 120.300 0.063 0.000 2.717 143 Y HA 0.134 4.683 4.550 -0.001 0.000 0.329 143 Y C -0.302 175.644 175.900 0.076 0.000 1.017 143 Y CA -0.115 58.021 58.100 0.060 0.000 1.275 143 Y CB -0.347 38.130 38.460 0.028 0.000 1.109 143 Y HN 0.575 nan 8.280 nan 0.000 0.511 144 N N 2.175 120.862 118.700 -0.021 0.000 3.192 144 N HA 0.171 4.910 4.740 -0.001 0.000 0.293 144 N C -1.653 173.903 175.510 0.076 0.000 1.008 144 N CA -0.211 52.849 53.050 0.017 0.000 1.375 144 N CB 0.960 39.506 38.487 0.098 0.000 1.032 144 N HN 0.237 nan 8.380 nan 0.000 1.227 145 Y N 0.098 120.367 120.300 -0.052 0.000 2.470 145 Y HA 0.695 5.244 4.550 -0.001 0.000 0.341 145 Y C -1.730 174.148 175.900 -0.037 0.000 1.021 145 Y CA -1.148 56.922 58.100 -0.051 0.000 1.025 145 Y CB 1.667 40.104 38.460 -0.039 0.000 1.266 145 Y HN 0.190 nan 8.280 nan 0.000 0.448 146 I N 4.307 124.603 120.570 -0.455 0.000 2.498 146 I HA 0.531 4.700 4.170 -0.001 0.000 0.290 146 I C -0.936 174.857 176.117 -0.541 0.000 1.032 146 I CA -0.699 60.403 61.300 -0.330 0.000 1.073 146 I CB 2.033 39.943 38.000 -0.151 0.000 1.251 146 I HN 0.554 nan 8.210 nan 0.000 0.426 147 S N 6.167 121.567 115.700 -0.500 0.000 2.653 147 S HA 0.538 5.007 4.470 -0.001 0.000 0.268 147 S C -1.324 172.888 174.600 -0.648 0.000 1.153 147 S CA -0.561 57.379 58.200 -0.434 0.000 1.036 147 S CB 0.560 63.652 63.200 -0.180 0.000 1.103 147 S HN 0.688 nan 8.310 nan 0.000 0.466 148 H N 2.234 121.245 119.070 -0.098 0.000 2.943 148 H HA 0.541 5.096 4.556 -0.001 0.000 0.323 148 H C -0.917 174.331 175.328 -0.134 0.000 1.296 148 H CA -0.949 55.054 56.048 -0.076 0.000 1.155 148 H CB 1.261 31.001 29.762 -0.037 0.000 1.882 148 H HN 0.552 nan 8.280 nan 0.000 0.553 149 N N 0.580 119.287 118.700 0.012 0.000 2.399 149 N HA 0.245 4.984 4.740 -0.001 0.000 0.295 149 N C -0.685 174.610 175.510 -0.358 0.000 1.048 149 N CA -0.485 52.426 53.050 -0.232 0.000 0.886 149 N CB 2.256 40.392 38.487 -0.585 0.000 1.185 149 N HN 0.159 nan 8.380 nan 0.000 0.487 150 V N 3.417 123.062 119.914 -0.448 0.000 2.334 150 V HA 0.229 4.349 4.120 -0.001 0.000 0.267 150 V C -0.647 175.267 176.094 -0.300 0.000 1.040 150 V CA -0.630 61.390 62.300 -0.467 0.000 0.866 150 V CB -0.788 30.700 31.823 -0.558 0.000 1.019 150 V HN 0.448 nan 8.190 nan 0.000 0.468 151 Y N 5.150 125.469 120.300 0.032 0.000 2.404 151 Y HA 0.507 5.057 4.550 -0.001 0.000 0.344 151 Y C 0.489 176.390 175.900 0.001 0.000 0.995 151 Y CA -0.341 57.780 58.100 0.036 0.000 1.201 151 Y CB 0.503 38.978 38.460 0.025 0.000 1.151 151 Y HN 0.468 nan 8.280 nan 0.000 0.517 152 I N 3.109 123.660 120.570 -0.031 0.000 2.498 152 I HA 0.514 4.683 4.170 -0.001 0.000 0.301 152 I C -0.133 175.969 176.117 -0.026 0.000 0.984 152 I CA -0.458 60.796 61.300 -0.078 0.000 1.204 152 I CB 1.849 39.690 38.000 -0.265 0.000 1.362 152 I HN 0.504 nan 8.210 nan 0.000 0.471 153 T N 3.087 117.640 114.554 -0.003 0.000 2.916 153 T HA 0.568 4.917 4.350 -0.001 0.000 0.305 153 T C -0.384 174.298 174.700 -0.030 0.000 1.119 153 T CA -0.593 61.516 62.100 0.015 0.000 1.008 153 T CB 1.868 70.755 68.868 0.032 0.000 1.129 153 T HN 0.684 nan 8.240 nan 0.000 0.480 154 A N 1.255 124.065 122.820 -0.016 0.000 2.386 154 A HA 0.551 4.870 4.320 -0.001 0.000 0.248 154 A C -0.105 177.441 177.584 -0.064 0.000 1.082 154 A CA -0.129 51.874 52.037 -0.056 0.000 0.789 154 A CB 0.120 19.114 19.000 -0.009 0.000 1.025 154 A HN 0.746 nan 8.150 nan 0.000 0.490 155 D N 1.093 121.431 120.400 -0.104 0.000 2.400 155 D HA 0.429 5.069 4.640 -0.001 0.000 0.272 155 D C 1.120 177.385 176.300 -0.058 0.000 1.220 155 D CA 0.271 54.226 54.000 -0.075 0.000 0.897 155 D CB 0.610 41.350 40.800 -0.100 0.000 1.134 155 D HN 0.565 nan 8.370 nan 0.000 0.507 156 K N 1.201 121.585 120.400 -0.027 0.000 2.209 156 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 156 K C 1.976 178.575 176.600 -0.002 0.000 1.048 156 K CA 2.289 58.571 56.287 -0.009 0.000 0.940 156 K CB -1.204 31.297 32.500 0.002 0.000 0.729 156 K HN 0.494 nan 8.250 nan 0.000 0.451 157 Q N -0.128 119.669 119.800 -0.005 0.000 1.975 157 Q HA -0.074 4.266 4.340 -0.001 0.000 0.205 157 Q C 2.560 178.563 176.000 0.005 0.000 0.990 157 Q CA 2.846 58.650 55.803 0.001 0.000 0.845 157 Q CB -1.321 27.417 28.738 0.000 0.000 0.913 157 Q HN 0.877 nan 8.270 nan 0.000 0.420 158 K N 0.766 121.165 120.400 -0.002 0.000 2.505 158 K HA 0.210 4.530 4.320 -0.001 0.000 0.192 158 K C 0.859 177.469 176.600 0.017 0.000 1.025 158 K CA 0.724 57.016 56.287 0.008 0.000 1.086 158 K CB -0.869 31.633 32.500 0.003 0.000 0.840 158 K HN 0.885 nan 8.250 nan 0.000 0.514 159 N N -1.611 117.095 118.700 0.009 0.000 2.727 159 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 159 N C 0.390 175.928 175.510 0.046 0.000 1.048 159 N CA 1.204 54.275 53.050 0.035 0.000 0.714 159 N CB -1.369 37.156 38.487 0.063 0.000 0.959 159 N HN 0.727 nan 8.380 nan 0.000 0.544 160 G N -0.984 107.751 108.800 -0.108 0.000 3.265 160 G HA2 0.728 4.687 3.960 -0.001 0.000 0.171 160 G HA3 0.728 4.687 3.960 -0.001 0.000 0.171 160 G C -0.410 174.077 174.900 -0.688 0.000 1.110 160 G CA -0.154 44.678 45.100 -0.447 0.000 0.855 160 G HN 0.688 nan 8.290 nan 0.000 0.658 161 I N -3.217 116.911 120.570 -0.737 0.000 3.195 161 I HA 0.822 4.991 4.170 -0.001 0.000 0.313 161 I C -1.523 174.445 176.117 -0.247 0.000 1.237 161 I CA -1.162 59.836 61.300 -0.503 0.000 0.963 161 I CB 2.584 40.182 38.000 -0.670 0.000 1.278 161 I HN 0.287 nan 8.210 nan 0.000 0.460 162 K N 1.452 121.781 120.400 -0.118 0.000 2.464 162 K HA 0.890 5.209 4.320 -0.001 0.000 0.253 162 K C -1.575 175.059 176.600 0.056 0.000 0.933 162 K CA -0.846 55.441 56.287 -0.001 0.000 0.801 162 K CB 2.582 35.097 32.500 0.026 0.000 1.271 162 K HN 0.917 nan 8.250 nan 0.000 0.430 163 A N 2.371 125.275 122.820 0.139 0.000 2.549 163 A HA 0.608 4.928 4.320 -0.001 0.000 0.297 163 A C -1.722 176.017 177.584 0.259 0.000 1.061 163 A CA -0.943 51.215 52.037 0.201 0.000 0.690 163 A CB 1.270 20.403 19.000 0.221 0.000 1.287 163 A HN 0.848 nan 8.150 nan 0.000 0.402 164 N N 0.170 119.035 118.700 0.274 0.000 2.331 164 N HA 0.808 5.547 4.740 -0.001 0.000 0.280 164 N C -1.190 174.489 175.510 0.281 0.000 1.155 164 N CA -0.405 52.703 53.050 0.096 0.000 0.822 164 N CB 2.379 40.802 38.487 -0.107 0.000 1.619 164 N HN 0.875 nan 8.380 nan 0.000 0.476 165 F N -2.050 117.836 119.950 -0.107 0.000 2.741 165 F HA 0.564 5.090 4.527 -0.001 0.000 0.311 165 F C -1.585 174.098 175.800 -0.195 0.000 1.149 165 F CA -1.103 56.845 58.000 -0.087 0.000 0.930 165 F CB 1.285 40.254 39.000 -0.051 0.000 1.312 165 F HN 0.227 nan 8.300 nan 0.000 0.450 166 K N 2.270 122.589 120.400 -0.135 0.000 2.274 166 K HA 0.608 4.927 4.320 -0.001 0.000 0.262 166 K C -1.289 174.971 176.600 -0.567 0.000 0.961 166 K CA -0.726 55.373 56.287 -0.314 0.000 0.833 166 K CB 1.978 34.331 32.500 -0.245 0.000 1.102 166 K HN 0.473 nan 8.250 nan 0.000 0.436 167 I N 3.787 124.058 120.570 -0.500 0.000 2.321 167 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 167 I C -0.012 175.826 176.117 -0.465 0.000 0.998 167 I CA -0.586 60.352 61.300 -0.603 0.000 1.227 167 I CB 1.274 39.075 38.000 -0.330 0.000 1.368 167 I HN 0.474 nan 8.210 nan 0.000 0.466 168 R N 5.798 126.130 120.500 -0.279 0.000 2.278 168 R HA 0.319 4.658 4.340 -0.001 0.000 0.322 168 R C -0.546 175.762 176.300 0.013 0.000 1.058 168 R CA -0.619 55.452 56.100 -0.049 0.000 0.991 168 R CB 0.614 30.960 30.300 0.076 0.000 1.140 168 R HN 0.440 nan 8.270 nan 0.000 0.518 169 H N 2.156 121.321 119.070 0.157 0.000 2.723 169 H HA 0.106 4.662 4.556 -0.001 0.000 0.294 169 H C -0.183 175.222 175.328 0.129 0.000 1.079 169 H CA -0.412 55.733 56.048 0.161 0.000 1.411 169 H CB 0.714 30.594 29.762 0.197 0.000 1.439 169 H HN 0.387 nan 8.280 nan 0.000 0.474 170 N N 3.022 121.854 118.700 0.221 0.000 2.497 170 N HA 0.138 4.878 4.740 -0.001 0.000 0.271 170 N C 0.300 175.895 175.510 0.143 0.000 1.142 170 N CA -0.165 52.977 53.050 0.153 0.000 0.965 170 N CB 1.076 39.636 38.487 0.122 0.000 1.077 170 N HN 0.433 nan 8.380 nan 0.000 0.462 171 I N 1.214 121.852 120.570 0.113 0.000 2.834 171 I HA 0.042 4.212 4.170 -0.001 0.000 0.305 171 I C 1.880 178.042 176.117 0.076 0.000 1.008 171 I CA -0.425 60.930 61.300 0.091 0.000 1.273 171 I CB 0.956 39.002 38.000 0.076 0.000 1.432 171 I HN 0.694 nan 8.210 nan 0.000 0.557 172 E N 1.911 122.150 120.200 0.064 0.000 2.110 172 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 172 E C 0.853 177.480 176.600 0.046 0.000 0.988 172 E CA 1.410 57.843 56.400 0.055 0.000 0.804 172 E CB -0.340 29.388 29.700 0.047 0.000 0.745 172 E HN 0.776 nan 8.360 nan 0.000 0.458 173 D N 0.354 120.779 120.400 0.042 0.000 2.371 173 D HA 0.007 4.646 4.640 -0.001 0.000 0.234 173 D C 1.305 177.626 176.300 0.037 0.000 1.049 173 D CA 0.796 54.817 54.000 0.035 0.000 0.907 173 D CB 0.100 40.919 40.800 0.031 0.000 0.891 173 D HN 0.441 nan 8.370 nan 0.000 0.531 174 G N -0.927 107.900 108.800 0.044 0.000 2.176 174 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 174 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 174 G C 0.504 175.433 174.900 0.048 0.000 0.979 174 G CA 0.470 45.597 45.100 0.044 0.000 0.641 174 G HN 0.614 nan 8.290 nan 0.000 0.530 175 S N -1.569 114.161 115.700 0.051 0.000 2.546 175 S HA 0.743 5.212 4.470 -0.001 0.000 0.265 175 S C 0.362 175.003 174.600 0.068 0.000 1.190 175 S CA 0.461 58.692 58.200 0.052 0.000 1.014 175 S CB 1.053 64.282 63.200 0.048 0.000 1.087 175 S HN 1.028 nan 8.310 nan 0.000 0.525 176 V N 1.969 121.925 119.914 0.070 0.000 2.760 176 V HA 0.473 4.593 4.120 -0.001 0.000 0.309 176 V C -1.161 174.995 176.094 0.103 0.000 1.077 176 V CA -0.750 61.603 62.300 0.088 0.000 0.910 176 V CB 1.626 33.490 31.823 0.068 0.000 1.008 176 V HN 0.753 nan 8.190 nan 0.000 0.424 177 Q N 3.554 123.447 119.800 0.154 0.000 2.462 177 Q HA 0.512 4.851 4.340 -0.001 0.000 0.247 177 Q C -1.041 175.073 176.000 0.190 0.000 1.044 177 Q CA -0.361 55.557 55.803 0.192 0.000 0.803 177 Q CB 1.240 30.134 28.738 0.260 0.000 1.190 177 Q HN 0.756 nan 8.270 nan 0.000 0.507 178 L N 2.829 124.104 121.223 0.087 0.000 2.453 178 L HA 0.600 4.940 4.340 -0.001 0.000 0.272 178 L C -0.855 175.970 176.870 -0.076 0.000 1.182 178 L CA 0.568 55.404 54.840 -0.008 0.000 0.858 178 L CB 0.731 42.767 42.059 -0.037 0.000 1.120 178 L HN 0.693 nan 8.230 nan 0.000 0.474 179 A N 4.828 127.526 122.820 -0.203 0.000 2.466 179 A HA 0.384 4.704 4.320 -0.001 0.000 0.291 179 A C -0.959 176.447 177.584 -0.298 0.000 1.234 179 A CA -0.756 50.996 52.037 -0.475 0.000 0.752 179 A CB 0.084 18.608 19.000 -0.794 0.000 1.153 179 A HN 0.721 nan 8.150 nan 0.000 0.458 180 D N 2.197 122.447 120.400 -0.251 0.000 2.383 180 D HA 0.224 4.863 4.640 -0.001 0.000 0.252 180 D C -0.471 175.621 176.300 -0.348 0.000 1.166 180 D CA 0.915 54.775 54.000 -0.234 0.000 0.879 180 D CB 0.646 41.398 40.800 -0.080 0.000 1.164 180 D HN 0.562 nan 8.370 nan 0.000 0.462 181 H N 1.263 119.858 119.070 -0.791 0.000 2.457 181 H HA 0.320 4.876 4.556 -0.001 0.000 0.335 181 H C -0.796 174.061 175.328 -0.785 0.000 1.115 181 H CA -0.265 55.285 56.048 -0.829 0.000 1.219 181 H CB 0.743 29.583 29.762 -1.536 0.000 1.471 181 H HN 0.299 nan 8.280 nan 0.000 0.491 182 Y N 1.261 121.508 120.300 -0.089 0.000 2.332 182 Y HA 0.249 4.798 4.550 -0.001 0.000 0.326 182 Y C 0.027 175.965 175.900 0.064 0.000 0.978 182 Y CA -0.604 57.508 58.100 0.020 0.000 1.205 182 Y CB 1.466 39.965 38.460 0.065 0.000 1.131 182 Y HN 0.540 nan 8.280 nan 0.000 0.462 183 Q N 2.400 122.351 119.800 0.252 0.000 2.226 183 Q HA 0.559 4.899 4.340 -0.001 0.000 0.256 183 Q C -1.275 174.830 176.000 0.175 0.000 0.962 183 Q CA -0.881 55.065 55.803 0.237 0.000 0.887 183 Q CB 1.807 30.728 28.738 0.306 0.000 1.282 183 Q HN 0.732 nan 8.270 nan 0.000 0.449 184 Q N 2.360 122.247 119.800 0.145 0.000 2.406 184 Q HA 0.315 4.654 4.340 -0.001 0.000 0.244 184 Q C -1.856 174.199 176.000 0.092 0.000 0.884 184 Q CA -0.406 55.447 55.803 0.084 0.000 0.813 184 Q CB 1.123 29.909 28.738 0.080 0.000 1.368 184 Q HN 0.592 nan 8.270 nan 0.000 0.439 185 N N 1.187 119.895 118.700 0.013 0.000 2.430 185 N HA 0.587 5.327 4.740 -0.001 0.000 0.292 185 N C -1.442 174.088 175.510 0.034 0.000 1.051 185 N CA -0.133 52.957 53.050 0.067 0.000 0.917 185 N CB 2.019 40.477 38.487 -0.049 0.000 1.164 185 N HN 0.287 nan 8.380 nan 0.000 0.484 186 T N 1.324 116.020 114.554 0.237 0.000 2.921 186 T HA 0.441 4.791 4.350 -0.001 0.000 0.297 186 T C -2.894 172.022 174.700 0.360 0.000 1.013 186 T CA -1.288 60.957 62.100 0.241 0.000 0.990 186 T CB 2.197 71.154 68.868 0.149 0.000 1.023 186 T HN 0.308 nan 8.240 nan 0.000 0.447 187 P HA 0.295 nan 4.420 nan 0.000 0.271 187 P C 0.614 178.017 177.300 0.171 0.000 1.226 187 P CA -0.277 62.979 63.100 0.260 0.000 0.765 187 P CB 0.922 32.729 31.700 0.178 0.000 0.835 188 I N 2.263 122.922 120.570 0.149 0.000 2.163 188 I HA -0.100 4.069 4.170 -0.001 0.000 0.240 188 I C 1.720 177.879 176.117 0.070 0.000 1.081 188 I CA 1.251 62.608 61.300 0.095 0.000 1.353 188 I CB -0.710 37.330 38.000 0.067 0.000 1.054 188 I HN 0.442 nan 8.210 nan 0.000 0.407 189 G N 1.122 109.959 108.800 0.062 0.000 2.634 189 G HA2 0.075 4.034 3.960 -0.001 0.000 0.255 189 G HA3 0.075 4.034 3.960 -0.001 0.000 0.255 189 G C -0.239 174.688 174.900 0.045 0.000 1.205 189 G CA -0.230 44.896 45.100 0.043 0.000 0.884 189 G HN 0.441 nan 8.290 nan 0.000 0.549 190 D N 0.262 120.681 120.400 0.033 0.000 3.058 190 D HA 0.279 4.918 4.640 -0.001 0.000 0.272 190 D C 0.694 177.008 176.300 0.024 0.000 1.350 190 D CA -0.347 53.673 54.000 0.032 0.000 0.863 190 D CB 0.384 41.201 40.800 0.028 0.000 1.064 190 D HN 0.442 nan 8.370 nan 0.000 0.488 191 G N 0.847 109.659 108.800 0.020 0.000 2.667 191 G HA2 0.583 4.542 3.960 -0.001 0.000 0.310 191 G HA3 0.583 4.542 3.960 -0.001 0.000 0.310 191 G C -2.576 172.329 174.900 0.009 0.000 1.259 191 G CA -1.431 43.675 45.100 0.009 0.000 1.019 191 G HN 0.037 nan 8.290 nan 0.000 0.496 192 P HA 0.312 nan 4.420 nan 0.000 0.282 192 P C -0.212 177.078 177.300 -0.017 0.000 1.274 192 P CA -0.058 63.042 63.100 -0.000 0.000 0.770 192 P CB 1.205 32.901 31.700 -0.006 0.000 0.867 193 V N 1.868 121.782 119.914 0.000 0.000 2.881 193 V HA 0.493 4.612 4.120 -0.001 0.000 0.316 193 V C -0.013 176.093 176.094 0.020 0.000 1.070 193 V CA -1.304 60.977 62.300 -0.033 0.000 0.976 193 V CB 1.731 33.547 31.823 -0.011 0.000 1.038 193 V HN 0.289 nan 8.190 nan 0.000 0.446 194 L N 3.389 124.607 121.223 -0.008 0.000 2.315 194 L HA 0.400 4.740 4.340 -0.001 0.000 0.283 194 L C -0.381 176.556 176.870 0.111 0.000 1.089 194 L CA -0.207 54.639 54.840 0.010 0.000 0.833 194 L CB 0.815 42.829 42.059 -0.074 0.000 1.170 194 L HN 0.538 nan 8.230 nan 0.000 0.442 195 L N 6.870 128.141 121.223 0.080 0.000 2.268 195 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 195 L C -1.818 175.123 176.870 0.119 0.000 1.064 195 L CA -1.707 53.180 54.840 0.078 0.000 0.824 195 L CB 0.703 42.791 42.059 0.049 0.000 1.202 195 L HN 0.408 nan 8.230 nan 0.000 0.433 196 P HA 0.214 nan 4.420 nan 0.000 0.281 196 P C -0.961 176.459 177.300 0.200 0.000 1.249 196 P CA -0.564 62.730 63.100 0.324 0.000 0.810 196 P CB 1.505 33.397 31.700 0.320 0.000 1.008 197 D N 0.904 121.334 120.400 0.049 0.000 2.398 197 D HA 0.135 4.775 4.640 -0.001 0.000 0.247 197 D C 0.291 176.617 176.300 0.043 0.000 1.227 197 D CA -0.005 53.987 54.000 -0.012 0.000 0.980 197 D CB 0.089 40.835 40.800 -0.089 0.000 1.106 197 D HN 0.290 nan 8.370 nan 0.000 0.493 198 N N 0.964 119.706 118.700 0.070 0.000 2.412 198 N HA 0.089 4.828 4.740 -0.001 0.000 0.254 198 N C -0.112 175.516 175.510 0.198 0.000 1.232 198 N CA 0.696 53.823 53.050 0.128 0.000 0.880 198 N CB 0.195 38.745 38.487 0.105 0.000 1.076 198 N HN 0.431 nan 8.380 nan 0.000 0.458 199 H N -0.815 118.288 119.070 0.055 0.000 2.904 199 H HA 0.274 4.829 4.556 -0.001 0.000 0.290 199 H C -1.549 173.828 175.328 0.082 0.000 1.437 199 H CA -0.907 55.160 56.048 0.032 0.000 1.147 199 H CB 0.267 29.962 29.762 -0.111 0.000 1.824 199 H HN 0.549 nan 8.280 nan 0.000 0.505 200 Y N -0.194 119.986 120.300 -0.200 0.000 2.638 200 Y HA 0.711 5.260 4.550 -0.001 0.000 0.339 200 Y C -1.621 174.086 175.900 -0.322 0.000 1.084 200 Y CA -1.523 56.325 58.100 -0.421 0.000 1.068 200 Y CB 1.638 39.653 38.460 -0.742 0.000 1.294 200 Y HN 0.512 nan 8.280 nan 0.000 0.480 201 L N 2.623 123.707 121.223 -0.231 0.000 2.294 201 L HA 0.370 4.710 4.340 -0.001 0.000 0.283 201 L C 0.028 176.816 176.870 -0.136 0.000 1.015 201 L CA -0.814 53.879 54.840 -0.246 0.000 0.831 201 L CB 1.774 43.693 42.059 -0.233 0.000 1.217 201 L HN 0.821 nan 8.230 nan 0.000 0.420 202 S N 2.395 118.029 115.700 -0.110 0.000 2.498 202 S HA 0.222 4.691 4.470 -0.001 0.000 0.314 202 S C 0.111 174.678 174.600 -0.055 0.000 1.141 202 S CA -0.450 57.746 58.200 -0.007 0.000 1.087 202 S CB -0.277 62.936 63.200 0.022 0.000 1.178 202 S HN 0.574 nan 8.310 nan 0.000 0.533 203 T N 3.884 118.382 114.554 -0.093 0.000 2.867 203 T HA 0.745 5.094 4.350 -0.001 0.000 0.282 203 T C -0.103 174.535 174.700 -0.103 0.000 1.000 203 T CA -0.631 61.408 62.100 -0.100 0.000 1.042 203 T CB 1.608 70.373 68.868 -0.171 0.000 0.973 203 T HN 0.710 nan 8.240 nan 0.000 0.465 204 Q N 1.005 120.760 119.800 -0.075 0.000 2.263 204 Q HA 0.668 5.008 4.340 -0.001 0.000 0.266 204 Q C -0.814 175.041 176.000 -0.242 0.000 1.002 204 Q CA -1.075 54.627 55.803 -0.170 0.000 0.790 204 Q CB 1.761 30.552 28.738 0.088 0.000 1.272 204 Q HN 0.730 nan 8.270 nan 0.000 0.435 205 S N 0.646 116.013 115.700 -0.555 0.000 2.500 205 S HA 0.889 5.358 4.470 -0.001 0.000 0.301 205 S C -0.475 173.866 174.600 -0.432 0.000 1.092 205 S CA -0.132 57.845 58.200 -0.372 0.000 1.030 205 S CB 1.849 64.900 63.200 -0.248 0.000 1.031 205 S HN 1.450 nan 8.310 nan 0.000 0.483 206 A N 3.261 126.043 122.820 -0.065 0.000 2.273 206 A HA 0.665 4.984 4.320 -0.001 0.000 0.320 206 A C -0.751 176.830 177.584 -0.005 0.000 1.358 206 A CA -0.517 51.603 52.037 0.138 0.000 0.910 206 A CB -0.175 18.979 19.000 0.258 0.000 1.159 206 A HN 0.609 nan 8.150 nan 0.000 0.526 207 L N 2.415 123.564 121.223 -0.123 0.000 2.350 207 L HA 0.672 5.012 4.340 -0.001 0.000 0.275 207 L C 0.763 177.496 176.870 -0.229 0.000 1.099 207 L CA 0.719 55.363 54.840 -0.327 0.000 0.808 207 L CB 1.394 42.923 42.059 -0.883 0.000 1.149 207 L HN 0.838 nan 8.230 nan 0.000 0.442 208 S N 1.022 116.709 115.700 -0.021 0.000 2.567 208 S HA 0.706 5.175 4.470 -0.001 0.000 0.270 208 S C -1.190 173.571 174.600 0.269 0.000 1.152 208 S CA -1.234 57.080 58.200 0.189 0.000 0.835 208 S CB 1.819 65.090 63.200 0.118 0.000 1.115 208 S HN 0.288 nan 8.310 nan 0.000 0.459 209 K N 0.903 121.439 120.400 0.228 0.000 2.123 209 K HA 0.508 4.827 4.320 -0.001 0.000 0.248 209 K C -1.106 175.661 176.600 0.279 0.000 0.969 209 K CA -0.627 55.741 56.287 0.135 0.000 0.882 209 K CB 1.073 33.594 32.500 0.035 0.000 1.080 209 K HN 0.795 nan 8.250 nan 0.000 0.441 210 D N 2.778 123.532 120.400 0.590 0.000 2.317 210 D HA 0.148 4.787 4.640 -0.001 0.000 0.234 210 D C -1.481 174.912 176.300 0.154 0.000 1.112 210 D CA -2.133 52.029 54.000 0.271 0.000 0.840 210 D CB 1.249 42.107 40.800 0.096 0.000 1.078 210 D HN 0.089 nan 8.370 nan 0.000 0.486 211 P HA -0.131 nan 4.420 nan 0.000 0.222 211 P C 0.384 177.701 177.300 0.029 0.000 1.142 211 P CA 0.883 64.019 63.100 0.060 0.000 0.788 211 P CB 0.600 32.328 31.700 0.045 0.000 0.767 212 N N -0.735 117.967 118.700 0.002 0.000 2.348 212 N HA 0.006 4.745 4.740 -0.001 0.000 0.183 212 N C 0.521 175.991 175.510 -0.066 0.000 1.094 212 N CA 0.188 53.223 53.050 -0.025 0.000 0.885 212 N CB -0.023 38.448 38.487 -0.027 0.000 1.065 212 N HN 0.158 nan 8.380 nan 0.000 0.472 213 E N 1.927 122.040 120.200 -0.144 0.000 2.324 213 E HA 0.041 4.391 4.350 -0.001 0.000 0.271 213 E C 0.478 176.992 176.600 -0.144 0.000 1.028 213 E CA 0.257 56.495 56.400 -0.270 0.000 0.890 213 E CB 0.534 29.777 29.700 -0.761 0.000 1.004 213 E HN -0.157 nan 8.360 nan 0.000 0.431 214 K N 3.714 124.064 120.400 -0.083 0.000 2.374 214 K HA 0.163 4.482 4.320 -0.001 0.000 0.196 214 K C -0.047 176.556 176.600 0.004 0.000 1.023 214 K CA 0.084 56.358 56.287 -0.021 0.000 1.103 214 K CB 0.373 32.861 32.500 -0.019 0.000 0.848 214 K HN 0.395 nan 8.250 nan 0.000 0.528 215 R N 1.389 121.886 120.500 -0.004 0.000 2.428 215 R HA 0.138 4.478 4.340 -0.001 0.000 0.294 215 R C -0.254 176.131 176.300 0.142 0.000 1.000 215 R CA -0.742 55.382 56.100 0.041 0.000 0.960 215 R CB 0.788 31.100 30.300 0.019 0.000 1.076 215 R HN -0.062 nan 8.270 nan 0.000 0.475 216 D N 3.087 123.554 120.400 0.112 0.000 2.520 216 D HA -0.059 4.581 4.640 -0.001 0.000 0.243 216 D C -0.202 176.222 176.300 0.207 0.000 1.160 216 D CA 1.092 55.158 54.000 0.110 0.000 0.877 216 D CB 0.357 41.177 40.800 0.035 0.000 1.150 216 D HN 0.575 nan 8.370 nan 0.000 0.494 217 H N 1.387 120.477 119.070 0.034 0.000 2.984 217 H HA 0.586 5.142 4.556 -0.000 0.000 0.277 217 H C -1.463 173.954 175.328 0.149 0.000 1.502 217 H CA -1.088 55.020 56.048 0.100 0.000 1.195 217 H CB 1.231 31.046 29.762 0.087 0.000 1.866 217 H HN 0.415 nan 8.280 nan 0.000 0.594 218 M N 1.642 121.324 119.600 0.136 0.000 2.365 218 M HA 0.435 4.914 4.480 -0.001 0.000 0.287 218 M C -2.202 174.271 176.300 0.289 0.000 1.154 218 M CA -0.721 54.687 55.300 0.179 0.000 0.941 218 M CB 2.234 35.008 32.600 0.290 0.000 1.704 218 M HN 0.368 nan 8.290 nan 0.000 0.479 219 V N 5.135 125.185 119.914 0.227 0.000 2.370 219 V HA 0.549 4.668 4.120 -0.001 0.000 0.283 219 V C -0.931 175.238 176.094 0.126 0.000 1.023 219 V CA -0.632 61.777 62.300 0.181 0.000 0.857 219 V CB 1.519 33.440 31.823 0.163 0.000 0.985 219 V HN 0.733 nan 8.190 nan 0.000 0.443 220 L N 5.515 126.808 121.223 0.116 0.000 2.346 220 L HA 0.683 5.023 4.340 -0.001 0.000 0.276 220 L C -0.714 176.152 176.870 -0.007 0.000 1.006 220 L CA -0.399 54.483 54.840 0.070 0.000 0.817 220 L CB 1.779 43.936 42.059 0.164 0.000 1.272 220 L HN 0.625 nan 8.230 nan 0.000 0.421 221 L N 3.986 125.180 121.223 -0.048 0.000 2.470 221 L HA 0.502 4.841 4.340 -0.001 0.000 0.253 221 L C -0.476 176.250 176.870 -0.241 0.000 1.163 221 L CA 0.050 54.808 54.840 -0.137 0.000 0.932 221 L CB 0.880 42.916 42.059 -0.038 0.000 1.213 221 L HN 0.671 nan 8.230 nan 0.000 0.485 222 E N 2.085 122.089 120.200 -0.326 0.000 2.283 222 E HA 0.549 4.898 4.350 -0.001 0.000 0.267 222 E C -1.508 174.725 176.600 -0.611 0.000 1.045 222 E CA -0.609 55.602 56.400 -0.315 0.000 0.884 222 E CB 1.104 30.701 29.700 -0.172 0.000 1.106 222 E HN 0.438 nan 8.360 nan 0.000 0.408 223 F N 1.408 121.346 119.950 -0.021 0.000 2.617 223 F HA 0.300 4.826 4.527 -0.001 0.000 0.325 223 F C -0.998 174.778 175.800 -0.039 0.000 1.179 223 F CA -0.713 57.284 58.000 -0.005 0.000 0.965 223 F CB 1.755 40.766 39.000 0.017 0.000 1.232 223 F HN 0.092 nan 8.300 nan 0.000 0.461 224 V N 1.945 121.930 119.914 0.118 0.000 2.444 224 V HA 0.724 4.843 4.120 -0.001 0.000 0.294 224 V C -0.394 175.695 176.094 -0.008 0.000 1.022 224 V CA -0.631 61.673 62.300 0.006 0.000 0.850 224 V CB 1.788 33.575 31.823 -0.060 0.000 0.992 224 V HN 0.740 nan 8.190 nan 0.000 0.426 225 T N 3.544 118.054 114.554 -0.073 0.000 2.928 225 T HA 0.729 5.078 4.350 -0.001 0.000 0.296 225 T C -0.058 174.471 174.700 -0.286 0.000 1.000 225 T CA 0.141 62.161 62.100 -0.133 0.000 0.989 225 T CB 1.322 70.150 68.868 -0.067 0.000 1.005 225 T HN 1.153 nan 8.240 nan 0.000 0.442 226 A N 3.304 125.841 122.820 -0.473 0.000 2.425 226 A HA 0.860 5.179 4.320 -0.001 0.000 0.242 226 A C 0.634 177.912 177.584 -0.510 0.000 1.077 226 A CA 0.236 51.873 52.037 -0.667 0.000 0.781 226 A CB -0.157 18.026 19.000 -1.361 0.000 1.020 226 A HN 1.781 nan 8.150 nan 0.000 0.494 227 A N -1.036 121.424 122.820 -0.601 0.000 2.483 227 A HA 0.729 5.049 4.320 -0.001 0.000 0.294 227 A C 0.544 177.744 177.584 -0.640 0.000 1.077 227 A CA 0.209 51.915 52.037 -0.552 0.000 0.633 227 A CB -0.280 18.384 19.000 -0.561 0.000 1.318 227 A HN 2.638 nan 8.150 nan 0.000 0.455 228 G N -1.403 107.238 108.800 -0.264 0.000 2.238 228 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.217 228 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.217 228 G C 0.239 175.197 174.900 0.097 0.000 0.996 228 G CA 0.267 45.410 45.100 0.070 0.000 0.632 228 G HN 1.102 nan 8.290 nan 0.000 0.503 229 I N 0.000 120.593 120.570 0.039 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 229 I CA 0.000 61.343 61.300 0.072 0.000 1.566 229 I CB 0.000 38.001 38.000 0.002 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494