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 1zay_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.158 62.100 0.097 0.000 1.349 3 T CB 0.000 68.996 68.868 0.213 0.000 0.612 4 I N 1.237 121.792 120.570 -0.025 0.000 2.676 4 I HA 0.197 4.367 4.170 0.001 0.000 0.259 4 I C 1.904 177.900 176.117 -0.201 0.000 1.194 4 I CA 1.416 62.563 61.300 -0.255 0.000 1.473 4 I CB 0.026 37.974 38.000 -0.087 0.000 1.096 4 I HN 0.067 nan 8.210 nan 0.000 0.443 5 K N 0.934 121.276 120.400 -0.097 0.000 1.984 5 K HA -0.164 4.157 4.320 0.001 0.000 0.209 5 K C 1.710 178.259 176.600 -0.085 0.000 1.046 5 K CA 2.058 58.301 56.287 -0.073 0.000 0.934 5 K CB -0.190 32.290 32.500 -0.034 0.000 0.717 5 K HN 0.343 nan 8.250 nan 0.000 0.438 6 D N 0.216 120.574 120.400 -0.070 0.000 2.133 6 D HA -0.183 4.457 4.640 0.001 0.000 0.195 6 D C 1.938 178.179 176.300 -0.097 0.000 0.997 6 D CA 0.991 54.957 54.000 -0.057 0.000 0.840 6 D CB -0.529 40.260 40.800 -0.019 0.000 0.947 6 D HN -0.010 nan 8.370 nan 0.000 0.452 7 V N 1.204 121.004 119.914 -0.189 0.000 2.307 7 V HA -0.215 3.905 4.120 0.001 0.000 0.245 7 V C 2.512 178.503 176.094 -0.172 0.000 1.045 7 V CA 1.818 63.983 62.300 -0.225 0.000 1.024 7 V CB -0.654 30.899 31.823 -0.449 0.000 0.651 7 V HN 0.224 nan 8.190 nan 0.000 0.449 8 A N 0.758 123.473 122.820 -0.175 0.000 1.892 8 A HA -0.290 4.030 4.320 0.001 0.000 0.218 8 A C 2.241 179.774 177.584 -0.085 0.000 1.188 8 A CA 2.373 54.334 52.037 -0.127 0.000 0.631 8 A CB -0.585 18.348 19.000 -0.112 0.000 0.822 8 A HN 0.699 nan 8.150 nan 0.000 0.447 9 K N -0.417 119.941 120.400 -0.069 0.000 2.439 9 K HA -0.090 4.231 4.320 0.001 0.000 0.197 9 K C 1.891 178.467 176.600 -0.040 0.000 1.041 9 K CA 1.369 57.628 56.287 -0.047 0.000 0.970 9 K CB -0.152 32.327 32.500 -0.035 0.000 0.773 9 K HN 0.401 nan 8.250 nan 0.000 0.479 10 R N 0.481 120.953 120.500 -0.047 0.000 2.173 10 R HA 0.120 4.460 4.340 0.001 0.000 0.208 10 R C 1.740 178.020 176.300 -0.034 0.000 1.035 10 R CA 0.993 57.073 56.100 -0.033 0.000 1.004 10 R CB -0.003 30.280 30.300 -0.029 0.000 0.917 10 R HN 0.248 nan 8.270 nan 0.000 0.462 11 A N 0.365 123.154 122.820 -0.052 0.000 2.267 11 A HA 0.157 4.477 4.320 0.001 0.000 0.213 11 A C -0.176 177.380 177.584 -0.046 0.000 1.192 11 A CA 0.212 52.217 52.037 -0.053 0.000 0.851 11 A CB -0.399 18.551 19.000 -0.083 0.000 0.881 11 A HN 0.634 nan 8.150 nan 0.000 0.494 12 N N -1.274 117.400 118.700 -0.043 0.000 2.708 12 N HA -0.108 4.632 4.740 0.001 0.000 0.255 12 N C -0.415 175.071 175.510 -0.039 0.000 1.046 12 N CA 0.585 53.614 53.050 -0.035 0.000 0.715 12 N CB -2.014 36.458 38.487 -0.024 0.000 0.895 12 N HN 1.003 nan 8.380 nan 0.000 0.545 13 V N -4.434 115.450 119.914 -0.050 0.000 3.232 13 V HA 0.848 4.968 4.120 0.001 0.000 0.303 13 V C 0.610 176.672 176.094 -0.053 0.000 1.311 13 V CA -0.616 61.653 62.300 -0.052 0.000 1.061 13 V CB 1.659 33.441 31.823 -0.067 0.000 1.085 13 V HN 0.323 nan 8.190 nan 0.000 0.447 14 S N 0.413 116.086 115.700 -0.045 0.000 2.617 14 S HA 0.258 4.728 4.470 0.001 0.000 0.259 14 S C 1.317 175.888 174.600 -0.049 0.000 1.301 14 S CA 0.554 58.731 58.200 -0.038 0.000 0.984 14 S CB 0.967 64.153 63.200 -0.023 0.000 0.954 14 S HN 1.909 nan 8.310 nan 0.000 0.572 15 T N -1.747 112.782 114.554 -0.042 0.000 2.851 15 T HA -0.062 4.288 4.350 0.001 0.000 0.262 15 T C 1.834 176.517 174.700 -0.028 0.000 1.043 15 T CA 1.419 63.486 62.100 -0.055 0.000 1.140 15 T CB -1.628 67.215 68.868 -0.042 0.000 0.872 15 T HN 0.656 nan 8.240 nan 0.000 0.446 16 T N 1.954 116.512 114.554 0.008 0.000 2.721 16 T HA -0.150 4.200 4.350 0.001 0.000 0.268 16 T C 2.096 176.881 174.700 0.142 0.000 1.038 16 T CA 2.006 64.152 62.100 0.076 0.000 1.145 16 T CB -0.931 67.979 68.868 0.070 0.000 0.858 16 T HN 0.502 nan 8.240 nan 0.000 0.459 17 T N 1.294 115.870 114.554 0.037 0.000 2.770 17 T HA -0.025 4.326 4.350 0.001 0.000 0.258 17 T C 2.195 176.879 174.700 -0.026 0.000 1.039 17 T CA 0.814 62.919 62.100 0.008 0.000 1.143 17 T CB -0.438 68.399 68.868 -0.052 0.000 0.866 17 T HN 0.134 nan 8.240 nan 0.000 0.428 18 V N 1.823 121.683 119.914 -0.090 0.000 2.370 18 V HA -0.220 3.900 4.120 0.001 0.000 0.252 18 V C 2.708 178.715 176.094 -0.146 0.000 1.068 18 V CA 2.226 64.424 62.300 -0.170 0.000 1.061 18 V CB -0.912 30.791 31.823 -0.200 0.000 0.656 18 V HN 0.572 nan 8.190 nan 0.000 0.455 19 S N -0.997 114.656 115.700 -0.080 0.000 2.345 19 S HA -0.262 4.208 4.470 0.001 0.000 0.220 19 S C 2.042 176.576 174.600 -0.110 0.000 1.031 19 S CA 1.575 59.720 58.200 -0.092 0.000 0.996 19 S CB -0.562 62.577 63.200 -0.101 0.000 0.882 19 S HN 0.714 nan 8.310 nan 0.000 0.445 20 H N 0.893 119.915 119.070 -0.080 0.000 2.390 20 H HA -0.097 4.458 4.556 -0.001 0.000 0.298 20 H C 2.443 177.713 175.328 -0.096 0.000 1.106 20 H CA 2.040 58.047 56.048 -0.068 0.000 1.297 20 H CB -0.655 29.074 29.762 -0.054 0.000 1.375 20 H HN 0.549 nan 8.280 nan 0.000 0.509 21 V N -0.810 119.072 119.914 -0.052 0.000 2.379 21 V HA -0.132 3.989 4.120 0.001 0.000 0.245 21 V C 2.435 178.434 176.094 -0.158 0.000 1.044 21 V CA 1.254 63.459 62.300 -0.158 0.000 1.036 21 V CB -0.775 30.838 31.823 -0.351 0.000 0.664 21 V HN 0.202 nan 8.190 nan 0.000 0.453 22 I N 1.707 122.157 120.570 -0.200 0.000 2.163 22 I HA -0.192 3.978 4.170 0.001 0.000 0.243 22 I C 2.109 178.234 176.117 0.013 0.000 1.085 22 I CA 2.118 63.356 61.300 -0.103 0.000 1.347 22 I CB -0.384 37.577 38.000 -0.066 0.000 1.044 22 I HN 0.447 nan 8.210 nan 0.000 0.408 23 N N 1.030 119.716 118.700 -0.023 0.000 2.336 23 N HA -0.008 4.732 4.740 0.001 0.000 0.189 23 N C 0.009 175.526 175.510 0.012 0.000 1.113 23 N CA 0.208 53.253 53.050 -0.008 0.000 0.858 23 N CB 0.176 38.631 38.487 -0.053 0.000 0.970 23 N HN 0.270 nan 8.380 nan 0.000 0.471 24 K N -0.625 119.791 120.400 0.027 0.000 3.020 24 K HA -0.203 4.117 4.320 0.001 0.000 0.266 24 K C 0.856 177.496 176.600 0.066 0.000 1.067 24 K CA 1.007 57.325 56.287 0.051 0.000 0.780 24 K CB -2.496 30.039 32.500 0.058 0.000 1.220 24 K HN 0.239 nan 8.250 nan 0.000 0.483 25 T N 0.001 114.588 114.554 0.054 0.000 3.035 25 T HA -0.100 4.250 4.350 0.001 0.000 0.268 25 T C 0.734 175.569 174.700 0.224 0.000 1.109 25 T CA 1.382 63.518 62.100 0.061 0.000 1.119 25 T CB 0.034 68.820 68.868 -0.136 0.000 0.900 25 T HN 0.631 nan 8.240 nan 0.000 0.503 26 R N -1.289 119.404 120.500 0.322 0.000 2.728 26 R HA 0.334 4.674 4.340 0.001 0.000 0.274 26 R C -1.564 174.834 176.300 0.163 0.000 1.032 26 R CA -0.898 55.350 56.100 0.247 0.000 0.866 26 R CB -0.179 30.232 30.300 0.185 0.000 1.263 26 R HN 0.057 nan 8.270 nan 0.000 0.475 27 F N 2.404 122.359 119.950 0.008 0.000 2.538 27 F HA 0.381 4.908 4.527 -0.000 0.000 0.371 27 F C -0.810 174.968 175.800 -0.036 0.000 1.087 27 F CA 0.684 58.680 58.000 -0.006 0.000 1.250 27 F CB 0.861 39.856 39.000 -0.009 0.000 1.110 27 F HN 0.218 nan 8.300 nan 0.000 0.570 28 V N 5.911 125.458 119.914 -0.611 0.000 2.735 28 V HA 0.660 4.780 4.120 0.001 0.000 0.310 28 V C 0.064 175.772 176.094 -0.642 0.000 1.061 28 V CA -1.020 61.054 62.300 -0.376 0.000 0.913 28 V CB 1.390 33.068 31.823 -0.243 0.000 1.005 28 V HN 1.054 nan 8.190 nan 0.000 0.428 29 A N 2.008 124.713 122.820 -0.192 0.000 2.507 29 A HA 0.213 4.534 4.320 0.001 0.000 0.235 29 A C 1.213 178.716 177.584 -0.134 0.000 1.070 29 A CA 0.265 52.266 52.037 -0.060 0.000 0.768 29 A CB 0.034 19.069 19.000 0.059 0.000 1.011 29 A HN 1.009 nan 8.150 nan 0.000 0.502 30 E N 0.423 120.587 120.200 -0.059 0.000 2.013 30 E HA -0.265 4.086 4.350 0.001 0.000 0.202 30 E C 1.824 178.417 176.600 -0.012 0.000 1.018 30 E CA 2.095 58.474 56.400 -0.035 0.000 0.834 30 E CB -0.178 29.530 29.700 0.014 0.000 0.770 30 E HN 0.891 nan 8.360 nan 0.000 0.459 31 E N -0.097 120.106 120.200 0.006 0.000 2.086 31 E HA -0.232 4.119 4.350 0.001 0.000 0.200 31 E C 2.145 178.741 176.600 -0.007 0.000 1.012 31 E CA 1.890 58.295 56.400 0.010 0.000 0.812 31 E CB -0.572 29.136 29.700 0.012 0.000 0.743 31 E HN 0.159 nan 8.360 nan 0.000 0.453 32 T N 1.040 115.579 114.554 -0.026 0.000 2.684 32 T HA -0.242 4.108 4.350 0.001 0.000 0.267 32 T C 1.850 176.499 174.700 -0.084 0.000 1.036 32 T CA 1.769 63.838 62.100 -0.052 0.000 1.148 32 T CB -0.307 68.528 68.868 -0.056 0.000 0.863 32 T HN 0.268 nan 8.240 nan 0.000 0.436 33 R N 1.289 121.732 120.500 -0.095 0.000 2.081 33 R HA -0.096 4.245 4.340 0.001 0.000 0.235 33 R C 2.025 178.310 176.300 -0.025 0.000 1.131 33 R CA 1.978 58.005 56.100 -0.121 0.000 0.960 33 R CB -0.411 29.838 30.300 -0.086 0.000 0.856 33 R HN 0.541 nan 8.270 nan 0.000 0.436 34 N N 0.167 118.913 118.700 0.076 0.000 2.142 34 N HA -0.124 4.616 4.740 0.001 0.000 0.186 34 N C 1.922 177.503 175.510 0.119 0.000 1.023 34 N CA 0.973 54.125 53.050 0.171 0.000 0.852 34 N CB -0.180 38.372 38.487 0.109 0.000 0.998 34 N HN 0.293 nan 8.380 nan 0.000 0.424 35 A N 1.143 123.982 122.820 0.033 0.000 1.892 35 A HA -0.149 4.172 4.320 0.001 0.000 0.218 35 A C 2.446 180.020 177.584 -0.017 0.000 1.188 35 A CA 1.325 53.367 52.037 0.009 0.000 0.631 35 A CB -1.072 17.918 19.000 -0.018 0.000 0.822 35 A HN 0.146 nan 8.150 nan 0.000 0.447 36 V N -1.786 118.066 119.914 -0.104 0.000 2.287 36 V HA -0.317 3.803 4.120 0.001 0.000 0.248 36 V C 2.240 178.236 176.094 -0.162 0.000 1.053 36 V CA 2.185 64.359 62.300 -0.210 0.000 1.027 36 V CB -0.755 30.840 31.823 -0.380 0.000 0.646 36 V HN 0.805 nan 8.190 nan 0.000 0.447 37 W N -0.397 120.884 121.300 -0.031 0.000 2.317 37 W HA -0.255 4.407 4.660 0.003 0.000 0.318 37 W C 2.573 179.077 176.519 -0.024 0.000 1.227 37 W CA 1.432 58.763 57.345 -0.023 0.000 1.269 37 W CB -0.580 28.865 29.460 -0.024 0.000 1.155 37 W HN 0.277 nan 8.180 nan 0.000 0.484 38 A N 0.636 123.605 122.820 0.248 0.000 1.869 38 A HA -0.280 4.040 4.320 0.001 0.000 0.218 38 A C 1.982 179.620 177.584 0.091 0.000 1.203 38 A CA 3.042 55.158 52.037 0.131 0.000 0.638 38 A CB -1.582 17.467 19.000 0.082 0.000 0.831 38 A HN 0.301 nan 8.150 nan 0.000 0.450 39 A N -0.352 122.497 122.820 0.048 0.000 1.892 39 A HA -0.148 4.172 4.320 0.001 0.000 0.218 39 A C 2.152 179.758 177.584 0.036 0.000 1.188 39 A CA 1.663 53.709 52.037 0.015 0.000 0.631 39 A CB -0.672 18.305 19.000 -0.039 0.000 0.822 39 A HN 0.520 nan 8.150 nan 0.000 0.447 40 I N -0.908 119.696 120.570 0.056 0.000 2.194 40 I HA -0.302 3.869 4.170 0.001 0.000 0.246 40 I C 2.416 178.633 176.117 0.167 0.000 1.093 40 I CA 1.985 63.365 61.300 0.133 0.000 1.355 40 I CB -0.385 37.778 38.000 0.271 0.000 1.046 40 I HN 0.254 nan 8.210 nan 0.000 0.413 41 K N 0.910 121.394 120.400 0.140 0.000 2.007 41 K HA -0.109 4.211 4.320 0.001 0.000 0.206 41 K C 1.878 178.472 176.600 -0.011 0.000 1.047 41 K CA 1.087 57.390 56.287 0.025 0.000 0.937 41 K CB -0.531 31.980 32.500 0.019 0.000 0.718 41 K HN 0.363 nan 8.250 nan 0.000 0.438 42 E N 0.840 121.069 120.200 0.050 0.000 2.013 42 E HA -0.207 4.143 4.350 0.001 0.000 0.202 42 E C 1.942 178.623 176.600 0.136 0.000 1.018 42 E CA 1.264 57.713 56.400 0.082 0.000 0.834 42 E CB -0.451 29.288 29.700 0.064 0.000 0.770 42 E HN 0.126 nan 8.360 nan 0.000 0.459 43 L N -0.035 121.259 121.223 0.117 0.000 2.189 43 L HA -0.158 4.183 4.340 0.001 0.000 0.214 43 L C 0.157 177.179 176.870 0.254 0.000 1.097 43 L CA 1.352 56.281 54.840 0.149 0.000 0.764 43 L CB -1.155 40.971 42.059 0.112 0.000 0.900 43 L HN 0.429 nan 8.230 nan 0.000 0.436 44 H N -2.263 116.878 119.070 0.118 0.000 3.101 44 H HA -0.210 4.346 4.556 -0.000 0.000 0.350 44 H C -0.563 174.860 175.328 0.157 0.000 1.157 44 H CA 0.191 56.307 56.048 0.112 0.000 1.141 44 H CB -1.407 28.397 29.762 0.069 0.000 1.595 44 H HN 0.290 nan 8.280 nan 0.000 0.406 45 Y N 1.890 122.244 120.300 0.090 0.000 2.360 45 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 45 Y C -0.477 175.466 175.900 0.071 0.000 1.039 45 Y CA -0.484 57.661 58.100 0.075 0.000 1.109 45 Y CB 1.712 40.202 38.460 0.051 0.000 1.201 45 Y HN 0.353 nan 8.280 nan 0.000 0.458 46 S N 8.237 123.598 115.700 -0.564 0.000 2.774 46 S HA 0.499 4.970 4.470 0.001 0.000 0.297 46 S C -2.797 171.292 174.600 -0.852 0.000 1.143 46 S CA -1.537 56.361 58.200 -0.504 0.000 1.090 46 S CB 0.437 63.516 63.200 -0.201 0.000 1.019 46 S HN 0.535 nan 8.310 nan 0.000 0.482 47 P HA 0.049 nan 4.420 nan 0.000 0.266 47 P C -0.734 176.410 177.300 -0.259 0.000 1.193 47 P CA 0.055 62.827 63.100 -0.547 0.000 0.770 47 P CB 0.460 32.058 31.700 -0.170 0.000 0.836 48 S N 1.923 117.546 115.700 -0.128 0.000 2.416 48 S HA 0.388 4.858 4.470 0.001 0.000 0.287 48 S C 1.332 175.900 174.600 -0.052 0.000 1.139 48 S CA -0.145 58.011 58.200 -0.073 0.000 1.058 48 S CB -0.063 63.119 63.200 -0.029 0.000 0.967 48 S HN 0.436 nan 8.310 nan 0.000 0.495 49 A N 5.013 127.800 122.820 -0.055 0.000 2.015 49 A HA 0.013 4.334 4.320 0.001 0.000 0.219 49 A C 2.115 179.672 177.584 -0.045 0.000 1.163 49 A CA 1.486 53.493 52.037 -0.049 0.000 0.646 49 A CB -0.804 18.171 19.000 -0.042 0.000 0.806 49 A HN 1.162 nan 8.150 nan 0.000 0.448 50 V N -0.489 119.405 119.914 -0.034 0.000 2.323 50 V HA -0.057 4.063 4.120 0.001 0.000 0.244 50 V C 2.586 178.662 176.094 -0.030 0.000 1.041 50 V CA 2.189 64.472 62.300 -0.028 0.000 1.025 50 V CB -0.808 31.006 31.823 -0.016 0.000 0.656 50 V HN 0.555 nan 8.190 nan 0.000 0.451 51 A N 0.964 123.770 122.820 -0.024 0.000 1.865 51 A HA -0.291 4.029 4.320 0.001 0.000 0.217 51 A C 2.449 180.012 177.584 -0.034 0.000 1.191 51 A CA 2.438 54.464 52.037 -0.018 0.000 0.623 51 A CB -0.891 18.107 19.000 -0.003 0.000 0.826 51 A HN 0.699 nan 8.150 nan 0.000 0.444 52 R N -0.225 120.249 120.500 -0.044 0.000 2.083 52 R HA -0.131 4.209 4.340 0.001 0.000 0.237 52 R C 2.214 178.446 176.300 -0.113 0.000 1.137 52 R CA 2.078 58.138 56.100 -0.068 0.000 0.951 52 R CB -0.509 29.751 30.300 -0.067 0.000 0.851 52 R HN 0.426 nan 8.270 nan 0.000 0.434 53 S N 1.060 116.686 115.700 -0.123 0.000 2.400 53 S HA -0.142 4.328 4.470 0.001 0.000 0.232 53 S C 1.704 176.231 174.600 -0.123 0.000 1.025 53 S CA 1.112 59.209 58.200 -0.170 0.000 0.993 53 S CB -0.339 62.794 63.200 -0.111 0.000 0.808 53 S HN 0.299 nan 8.310 nan 0.000 0.478 54 L N 1.691 122.871 121.223 -0.072 0.000 2.042 54 L HA -0.076 4.264 4.340 0.001 0.000 0.210 54 L C 2.023 178.866 176.870 -0.045 0.000 1.076 54 L CA 1.856 56.670 54.840 -0.043 0.000 0.749 54 L CB -0.407 41.636 42.059 -0.026 0.000 0.893 54 L HN 0.118 nan 8.230 nan 0.000 0.432 55 K N -1.095 119.271 120.400 -0.058 0.000 2.099 55 K HA 0.022 4.343 4.320 0.001 0.000 0.203 55 K C 1.874 178.438 176.600 -0.060 0.000 1.047 55 K CA 1.354 57.612 56.287 -0.047 0.000 0.963 55 K CB -0.059 32.417 32.500 -0.040 0.000 0.759 55 K HN 0.410 nan 8.250 nan 0.000 0.451 56 V N -0.964 118.878 119.914 -0.120 0.000 2.809 56 V HA -0.016 4.104 4.120 0.001 0.000 0.256 56 V C 0.127 176.147 176.094 -0.123 0.000 1.080 56 V CA 0.688 62.901 62.300 -0.145 0.000 1.102 56 V CB -1.077 30.581 31.823 -0.275 0.000 0.705 56 V HN 0.423 nan 8.190 nan 0.000 0.475 57 N N 1.779 120.397 118.700 -0.137 0.000 2.725 57 N HA -0.181 4.560 4.740 0.001 0.000 0.256 57 N C -0.338 175.218 175.510 0.077 0.000 1.087 57 N CA 1.172 54.210 53.050 -0.020 0.000 0.690 57 N CB -1.543 36.975 38.487 0.051 0.000 0.891 57 N HN 1.202 nan 8.380 nan 0.000 0.553 58 H N -3.099 115.982 119.070 0.019 0.000 2.930 58 H HA 0.179 4.736 4.556 0.002 0.000 0.278 58 H C -0.057 175.276 175.328 0.008 0.000 1.185 58 H CA -0.158 55.904 56.048 0.024 0.000 1.662 58 H CB -0.214 29.565 29.762 0.028 0.000 2.032 58 H HN 0.114 nan 8.280 nan 0.000 0.496 59 T N -1.037 113.588 114.554 0.119 0.000 3.060 59 T HA 0.069 4.420 4.350 0.001 0.000 0.249 59 T C 0.796 175.533 174.700 0.062 0.000 1.079 59 T CA 0.163 62.293 62.100 0.051 0.000 1.013 59 T CB -0.028 68.873 68.868 0.055 0.000 0.975 59 T HN 0.622 nan 8.240 nan 0.000 0.518 60 K N 1.586 122.060 120.400 0.123 0.000 3.419 60 K HA -0.162 4.158 4.320 0.001 0.000 0.272 60 K C -0.511 176.043 176.600 -0.076 0.000 0.973 60 K CA 0.785 56.983 56.287 -0.149 0.000 0.749 60 K CB -1.933 30.432 32.500 -0.224 0.000 1.403 60 K HN 0.819 nan 8.250 nan 0.000 0.456 61 S N 0.287 116.109 115.700 0.205 0.000 2.584 61 S HA 0.621 5.091 4.470 0.001 0.000 0.280 61 S C -0.594 174.162 174.600 0.259 0.000 1.162 61 S CA -0.662 57.683 58.200 0.242 0.000 0.951 61 S CB 0.686 63.956 63.200 0.116 0.000 1.108 61 S HN 0.745 nan 8.310 nan 0.000 0.464 62 I N 1.534 122.257 120.570 0.255 0.000 2.750 62 I HA 1.024 5.194 4.170 0.001 0.000 0.308 62 I C 0.212 176.369 176.117 0.067 0.000 1.016 62 I CA -0.474 60.903 61.300 0.127 0.000 1.098 62 I CB 1.694 39.739 38.000 0.075 0.000 1.279 62 I HN 0.812 nan 8.210 nan 0.000 0.454 63 G N 4.235 113.040 108.800 0.009 0.000 2.448 63 G HA2 0.627 4.588 3.960 0.001 0.000 0.324 63 G HA3 0.627 4.588 3.960 0.001 0.000 0.324 63 G C -1.692 173.162 174.900 -0.075 0.000 1.203 63 G CA -0.607 44.476 45.100 -0.028 0.000 0.954 63 G HN 0.573 nan 8.290 nan 0.000 0.480 64 L N 2.158 123.314 121.223 -0.112 0.000 2.318 64 L HA 0.467 4.808 4.340 0.001 0.000 0.277 64 L C -0.654 176.071 176.870 -0.242 0.000 1.008 64 L CA -1.288 53.452 54.840 -0.166 0.000 0.846 64 L CB 1.120 43.078 42.059 -0.167 0.000 1.220 64 L HN 0.373 nan 8.230 nan 0.000 0.423 65 L N 5.207 126.286 121.223 -0.240 0.000 2.358 65 L HA 0.619 4.959 4.340 0.001 0.000 0.274 65 L C 0.364 177.037 176.870 -0.329 0.000 1.136 65 L CA 0.073 54.738 54.840 -0.291 0.000 0.970 65 L CB 0.262 42.193 42.059 -0.214 0.000 1.314 65 L HN 0.704 nan 8.230 nan 0.000 0.427 66 A N 2.641 125.213 122.820 -0.414 0.000 2.239 66 A HA 0.657 4.978 4.320 0.001 0.000 0.303 66 A C 1.013 178.261 177.584 -0.560 0.000 1.114 66 A CA 0.102 51.843 52.037 -0.494 0.000 0.871 66 A CB 0.511 19.192 19.000 -0.531 0.000 1.201 66 A HN 0.613 nan 8.150 nan 0.000 0.506 67 T N -0.281 113.849 114.554 -0.707 0.000 2.904 67 T HA 0.255 4.605 4.350 0.001 0.000 0.243 67 T C 0.845 174.985 174.700 -0.933 0.000 1.024 67 T CA 1.304 63.006 62.100 -0.664 0.000 1.158 67 T CB -0.132 68.403 68.868 -0.555 0.000 0.867 67 T HN 0.935 nan 8.240 nan 0.000 0.429 68 S N -0.154 114.984 115.700 -0.936 0.000 2.607 68 S HA 0.493 4.963 4.470 0.001 0.000 0.273 68 S C 0.269 174.595 174.600 -0.456 0.000 1.148 68 S CA -0.072 57.596 58.200 -0.887 0.000 0.833 68 S CB 1.755 64.608 63.200 -0.578 0.000 1.130 68 S HN 0.229 nan 8.310 nan 0.000 0.470 69 S N 0.931 116.488 115.700 -0.238 0.000 2.559 69 S HA 0.255 4.725 4.470 0.001 0.000 0.226 69 S C 1.204 175.832 174.600 0.046 0.000 1.030 69 S CA -0.124 58.026 58.200 -0.083 0.000 0.956 69 S CB -0.024 63.108 63.200 -0.114 0.000 0.900 69 S HN 0.678 nan 8.310 nan 0.000 0.510 70 E N 2.640 122.895 120.200 0.092 0.000 2.072 70 E HA 0.149 4.500 4.350 0.001 0.000 0.190 70 E C 0.933 177.600 176.600 0.112 0.000 0.982 70 E CA 0.648 57.115 56.400 0.111 0.000 0.803 70 E CB -0.299 29.489 29.700 0.146 0.000 0.755 70 E HN 0.613 nan 8.360 nan 0.000 0.453 71 A N 1.050 123.956 122.820 0.143 0.000 2.580 71 A HA 0.147 4.467 4.320 0.001 0.000 0.244 71 A C 1.447 179.047 177.584 0.026 0.000 1.045 71 A CA 0.773 52.846 52.037 0.059 0.000 0.761 71 A CB 0.128 19.096 19.000 -0.054 0.000 0.962 71 A HN 0.347 nan 8.150 nan 0.000 0.512 72 A N 3.238 126.076 122.820 0.030 0.000 1.881 72 A HA -0.248 4.072 4.320 0.001 0.000 0.219 72 A C 1.961 179.563 177.584 0.030 0.000 1.215 72 A CA 2.396 54.460 52.037 0.046 0.000 0.648 72 A CB -1.189 17.858 19.000 0.078 0.000 0.832 72 A HN 1.406 nan 8.150 nan 0.000 0.455 73 Y N -0.268 119.918 120.300 -0.190 0.000 2.040 73 Y HA -0.287 4.264 4.550 0.001 0.000 0.275 73 Y C 2.049 177.865 175.900 -0.141 0.000 1.171 73 Y CA 1.958 59.906 58.100 -0.253 0.000 1.123 73 Y CB -0.837 37.308 38.460 -0.525 0.000 0.963 73 Y HN 0.285 nan 8.280 nan 0.000 0.493 74 F N 0.001 119.849 119.950 -0.169 0.000 2.026 74 F HA -0.169 4.358 4.527 0.001 0.000 0.296 74 F C 2.812 178.485 175.800 -0.212 0.000 1.133 74 F CA 1.231 59.068 58.000 -0.272 0.000 1.188 74 F CB -1.727 37.165 39.000 -0.180 0.000 0.968 74 F HN 0.142 nan 8.300 nan 0.000 0.476 75 A N 0.172 123.046 122.820 0.090 0.000 1.954 75 A HA -0.307 4.013 4.320 0.001 0.000 0.222 75 A C 2.149 179.720 177.584 -0.021 0.000 1.199 75 A CA 2.405 54.454 52.037 0.020 0.000 0.657 75 A CB -1.026 17.992 19.000 0.030 0.000 0.823 75 A HN 0.576 nan 8.150 nan 0.000 0.463 76 E N -0.433 119.747 120.200 -0.033 0.000 2.031 76 E HA -0.155 4.195 4.350 0.001 0.000 0.193 76 E C 2.058 178.613 176.600 -0.076 0.000 0.994 76 E CA 1.256 57.630 56.400 -0.043 0.000 0.800 76 E CB -0.412 29.272 29.700 -0.026 0.000 0.752 76 E HN 0.726 nan 8.360 nan 0.000 0.447 77 I N 1.378 121.869 120.570 -0.132 0.000 2.118 77 I HA -0.318 3.852 4.170 0.001 0.000 0.241 77 I C 2.651 178.701 176.117 -0.111 0.000 1.070 77 I CA 1.273 62.486 61.300 -0.146 0.000 1.327 77 I CB -0.401 37.469 38.000 -0.217 0.000 1.034 77 I HN 0.099 nan 8.210 nan 0.000 0.405 78 I N 0.512 121.018 120.570 -0.108 0.000 2.091 78 I HA -0.356 3.814 4.170 0.001 0.000 0.239 78 I C 2.658 178.722 176.117 -0.087 0.000 1.061 78 I CA 1.646 62.883 61.300 -0.104 0.000 1.317 78 I CB -0.439 37.500 38.000 -0.102 0.000 1.031 78 I HN 0.297 nan 8.210 nan 0.000 0.401 79 E N 0.487 120.644 120.200 -0.071 0.000 2.219 79 E HA -0.277 4.073 4.350 0.001 0.000 0.198 79 E C 2.104 178.662 176.600 -0.069 0.000 0.998 79 E CA 1.307 57.668 56.400 -0.064 0.000 0.818 79 E CB 0.023 29.694 29.700 -0.047 0.000 0.741 79 E HN 0.555 nan 8.360 nan 0.000 0.477 80 A N 0.061 122.838 122.820 -0.072 0.000 1.898 80 A HA -0.064 4.256 4.320 0.001 0.000 0.214 80 A C 2.359 179.880 177.584 -0.105 0.000 1.183 80 A CA 0.707 52.700 52.037 -0.073 0.000 0.622 80 A CB -0.373 18.590 19.000 -0.062 0.000 0.824 80 A HN 0.151 nan 8.150 nan 0.000 0.444 81 V N 0.436 120.284 119.914 -0.109 0.000 2.255 81 V HA -0.272 3.849 4.120 0.001 0.000 0.247 81 V C 2.647 178.628 176.094 -0.187 0.000 1.051 81 V CA 2.307 64.523 62.300 -0.140 0.000 1.018 81 V CB -0.661 31.106 31.823 -0.094 0.000 0.641 81 V HN 0.689 nan 8.190 nan 0.000 0.445 82 E N 0.496 120.623 120.200 -0.123 0.000 2.108 82 E HA -0.316 4.035 4.350 0.001 0.000 0.203 82 E C 2.272 178.817 176.600 -0.093 0.000 1.022 82 E CA 2.073 58.415 56.400 -0.097 0.000 0.823 82 E CB -0.166 29.487 29.700 -0.079 0.000 0.744 82 E HN 0.590 nan 8.360 nan 0.000 0.456 83 K N 0.049 120.392 120.400 -0.094 0.000 2.001 83 K HA -0.159 4.161 4.320 0.001 0.000 0.214 83 K C 2.148 178.679 176.600 -0.116 0.000 1.050 83 K CA 1.526 57.785 56.287 -0.047 0.000 0.934 83 K CB -0.289 32.182 32.500 -0.049 0.000 0.718 83 K HN 0.175 nan 8.250 nan 0.000 0.443 84 N N 0.753 119.273 118.700 -0.301 0.000 2.094 84 N HA -0.184 4.556 4.740 0.001 0.000 0.191 84 N C 1.989 176.942 175.510 -0.928 0.000 1.023 84 N CA 1.247 53.939 53.050 -0.596 0.000 0.857 84 N CB -0.382 37.653 38.487 -0.752 0.000 1.013 84 N HN 0.264 nan 8.380 nan 0.000 0.426 85 C N 0.362 119.162 119.300 -0.833 0.000 2.436 85 C HA -0.128 4.332 4.460 0.001 0.000 0.277 85 C C 2.577 177.578 174.990 0.018 0.000 1.241 85 C CA 0.227 59.012 59.018 -0.389 0.000 1.721 85 C CB -1.465 26.241 27.740 -0.057 0.000 2.043 85 C HN 0.407 nan 8.230 nan 0.000 0.472 86 F N 2.469 122.355 119.950 -0.107 0.000 2.126 86 F HA -0.214 4.313 4.527 0.000 0.000 0.299 86 F C 2.430 178.221 175.800 -0.015 0.000 1.096 86 F CA 2.229 60.208 58.000 -0.035 0.000 1.255 86 F CB -0.623 38.346 39.000 -0.051 0.000 0.997 86 F HN 0.426 nan 8.300 nan 0.000 0.479 87 Q N -0.097 119.612 119.800 -0.153 0.000 2.515 87 Q HA -0.021 4.319 4.340 0.001 0.000 0.212 87 Q C 0.844 176.762 176.000 -0.137 0.000 0.970 87 Q CA 1.211 56.878 55.803 -0.226 0.000 0.941 87 Q CB -0.363 28.335 28.738 -0.067 0.000 0.998 87 Q HN 0.303 nan 8.270 nan 0.000 0.518 88 K N -0.535 119.848 120.400 -0.030 0.000 2.506 88 K HA 0.295 4.615 4.320 0.001 0.000 0.204 88 K C 0.486 177.222 176.600 0.228 0.000 1.045 88 K CA 0.322 56.703 56.287 0.157 0.000 1.074 88 K CB 1.343 34.059 32.500 0.360 0.000 0.842 88 K HN 0.346 nan 8.250 nan 0.000 0.514 89 G N 1.172 109.984 108.800 0.021 0.000 2.299 89 G HA2 -0.313 3.648 3.960 0.001 0.000 0.237 89 G HA3 -0.313 3.648 3.960 0.001 0.000 0.237 89 G C 0.030 174.886 174.900 -0.074 0.000 1.027 89 G CA -0.074 44.980 45.100 -0.077 0.000 0.619 89 G HN 0.242 nan 8.290 nan 0.000 0.513 90 Y N 1.618 121.975 120.300 0.095 0.000 2.578 90 Y HA 0.510 5.061 4.550 0.001 0.000 0.339 90 Y C 1.285 177.254 175.900 0.115 0.000 1.231 90 Y CA 0.869 59.048 58.100 0.131 0.000 1.461 90 Y CB 0.631 39.231 38.460 0.233 0.000 1.323 90 Y HN 0.078 nan 8.280 nan 0.000 0.590 91 T N 4.103 118.785 114.554 0.214 0.000 2.902 91 T HA 0.472 4.822 4.350 0.001 0.000 0.283 91 T C -1.097 173.692 174.700 0.150 0.000 1.009 91 T CA -0.810 61.379 62.100 0.148 0.000 1.051 91 T CB 0.352 69.274 68.868 0.090 0.000 0.999 91 T HN 0.468 nan 8.240 nan 0.000 0.474 92 L N 5.899 127.179 121.223 0.095 0.000 2.305 92 L HA 0.541 4.881 4.340 0.001 0.000 0.284 92 L C -0.844 176.043 176.870 0.028 0.000 1.013 92 L CA -0.749 54.128 54.840 0.062 0.000 0.819 92 L CB 1.067 43.144 42.059 0.031 0.000 1.227 92 L HN 0.646 nan 8.230 nan 0.000 0.417 93 I N 6.033 126.617 120.570 0.023 0.000 2.304 93 I HA 0.201 4.372 4.170 0.001 0.000 0.291 93 I C -0.252 175.840 176.117 -0.042 0.000 1.018 93 I CA -0.640 60.664 61.300 0.007 0.000 1.260 93 I CB 1.718 39.734 38.000 0.027 0.000 1.390 93 I HN 0.420 nan 8.210 nan 0.000 0.475 94 L N 6.674 127.861 121.223 -0.060 0.000 2.295 94 L HA 0.844 5.184 4.340 0.001 0.000 0.285 94 L C -0.092 176.651 176.870 -0.212 0.000 1.035 94 L CA 0.236 54.995 54.840 -0.134 0.000 0.806 94 L CB 1.661 43.651 42.059 -0.116 0.000 1.214 94 L HN 0.623 nan 8.230 nan 0.000 0.426 95 G N 3.323 111.877 108.800 -0.409 0.000 2.707 95 G HA2 0.431 4.391 3.960 0.001 0.000 0.299 95 G HA3 0.431 4.391 3.960 0.001 0.000 0.299 95 G C -1.531 172.876 174.900 -0.821 0.000 1.442 95 G CA -0.764 43.806 45.100 -0.884 0.000 1.009 95 G HN 0.721 nan 8.290 nan 0.000 0.515 96 N N 1.346 119.634 118.700 -0.687 0.000 2.444 96 N HA 0.462 5.202 4.740 0.001 0.000 0.262 96 N C 0.963 176.202 175.510 -0.452 0.000 0.974 96 N CA -0.406 52.265 53.050 -0.631 0.000 0.933 96 N CB 2.348 40.386 38.487 -0.747 0.000 1.137 96 N HN 0.511 nan 8.380 nan 0.000 0.498 97 A N 2.128 124.722 122.820 -0.377 0.000 2.072 97 A HA -0.008 4.313 4.320 0.001 0.000 0.216 97 A C 0.174 177.828 177.584 0.116 0.000 1.156 97 A CA 0.005 52.007 52.037 -0.058 0.000 0.701 97 A CB -0.733 18.217 19.000 -0.084 0.000 0.816 97 A HN 1.013 nan 8.150 nan 0.000 0.458 98 W N -0.781 120.495 121.300 -0.041 0.000 4.849 98 W HA -0.255 4.405 4.660 0.000 0.000 0.358 98 W C 0.556 177.078 176.519 0.005 0.000 1.331 98 W CA 0.586 57.929 57.345 -0.004 0.000 0.844 98 W CB -2.439 27.033 29.460 0.021 0.000 2.434 98 W HN 0.678 nan 8.180 nan 0.000 1.458 99 N N -0.346 118.420 118.700 0.111 0.000 2.693 99 N HA -0.312 4.428 4.740 0.001 0.000 0.249 99 N C -0.162 175.409 175.510 0.103 0.000 1.119 99 N CA 0.964 54.061 53.050 0.079 0.000 0.717 99 N CB -0.713 37.836 38.487 0.103 0.000 1.071 99 N HN 0.589 nan 8.380 nan 0.000 0.555 100 N N 0.577 119.355 118.700 0.129 0.000 2.469 100 N HA 0.168 4.908 4.740 0.001 0.000 0.253 100 N C 1.056 176.619 175.510 0.089 0.000 0.970 100 N CA -0.800 52.320 53.050 0.116 0.000 0.940 100 N CB 0.666 39.241 38.487 0.148 0.000 1.128 100 N HN 0.038 nan 8.380 nan 0.000 0.503 101 L N 3.396 124.659 121.223 0.067 0.000 1.991 101 L HA -0.258 4.082 4.340 0.001 0.000 0.221 101 L C 1.892 178.802 176.870 0.067 0.000 1.079 101 L CA 1.942 56.818 54.840 0.060 0.000 0.778 101 L CB -0.759 41.334 42.059 0.057 0.000 0.893 101 L HN 0.702 nan 8.230 nan 0.000 0.437 102 E N -0.460 119.778 120.200 0.064 0.000 2.058 102 E HA -0.290 4.061 4.350 0.001 0.000 0.194 102 E C 2.252 178.892 176.600 0.066 0.000 0.997 102 E CA 1.510 57.944 56.400 0.056 0.000 0.801 102 E CB -0.316 29.411 29.700 0.044 0.000 0.746 102 E HN 0.461 nan 8.360 nan 0.000 0.450 103 K N 0.849 121.306 120.400 0.095 0.000 2.032 103 K HA -0.189 4.131 4.320 0.001 0.000 0.209 103 K C 2.349 179.062 176.600 0.189 0.000 1.048 103 K CA 1.889 58.265 56.287 0.148 0.000 0.927 103 K CB -0.013 32.621 32.500 0.222 0.000 0.712 103 K HN 0.218 nan 8.250 nan 0.000 0.441 104 Q N 0.063 119.944 119.800 0.134 0.000 2.167 104 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 104 Q C 1.992 178.043 176.000 0.085 0.000 0.970 104 Q CA 1.495 57.359 55.803 0.102 0.000 0.855 104 Q CB -0.351 28.404 28.738 0.028 0.000 0.911 104 Q HN 0.343 nan 8.270 nan 0.000 0.438 105 R N 1.217 121.764 120.500 0.077 0.000 2.075 105 R HA 0.009 4.349 4.340 0.001 0.000 0.232 105 R C 2.274 178.606 176.300 0.053 0.000 1.126 105 R CA 1.287 57.433 56.100 0.076 0.000 0.963 105 R CB -0.639 29.709 30.300 0.081 0.000 0.858 105 R HN 0.180 nan 8.270 nan 0.000 0.435 106 A N 0.539 123.375 122.820 0.028 0.000 1.858 106 A HA -0.145 4.176 4.320 0.001 0.000 0.216 106 A C 1.986 179.527 177.584 -0.071 0.000 1.190 106 A CA 1.261 53.272 52.037 -0.043 0.000 0.617 106 A CB -0.950 17.983 19.000 -0.111 0.000 0.827 106 A HN 0.471 nan 8.150 nan 0.000 0.443 107 Y N -0.818 119.465 120.300 -0.028 0.000 2.097 107 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 107 Y C 2.292 178.132 175.900 -0.101 0.000 1.152 107 Y CA 1.449 59.517 58.100 -0.054 0.000 1.136 107 Y CB -0.532 37.891 38.460 -0.062 0.000 0.975 107 Y HN 0.219 nan 8.280 nan 0.000 0.498 108 L N -0.293 120.942 121.223 0.020 0.000 2.089 108 L HA -0.270 4.070 4.340 0.001 0.000 0.213 108 L C 2.655 179.363 176.870 -0.269 0.000 1.079 108 L CA 2.242 56.953 54.840 -0.215 0.000 0.758 108 L CB -1.499 40.381 42.059 -0.297 0.000 0.891 108 L HN 0.388 nan 8.230 nan 0.000 0.433 109 S N -1.110 114.541 115.700 -0.082 0.000 2.345 109 S HA -0.187 4.284 4.470 0.001 0.000 0.219 109 S C 2.021 176.632 174.600 0.019 0.000 1.031 109 S CA 1.227 59.439 58.200 0.020 0.000 0.984 109 S CB -0.210 63.035 63.200 0.076 0.000 0.874 109 S HN 0.419 nan 8.310 nan 0.000 0.451 110 M N 0.784 120.383 119.600 -0.002 0.000 2.144 110 M HA -0.133 4.347 4.480 0.001 0.000 0.260 110 M C 2.529 178.844 176.300 0.025 0.000 1.067 110 M CA 1.590 56.893 55.300 0.005 0.000 1.095 110 M CB -0.978 31.607 32.600 -0.026 0.000 1.365 110 M HN 0.423 nan 8.290 nan 0.000 0.406 111 M N 0.318 119.928 119.600 0.017 0.000 2.077 111 M HA -0.107 4.373 4.480 0.001 0.000 0.261 111 M C 2.637 178.941 176.300 0.006 0.000 1.070 111 M CA 1.818 57.121 55.300 0.005 0.000 1.125 111 M CB -0.850 31.730 32.600 -0.032 0.000 1.339 111 M HN 0.388 nan 8.290 nan 0.000 0.409 112 A N 0.278 123.097 122.820 -0.002 0.000 1.902 112 A HA -0.209 4.111 4.320 0.001 0.000 0.217 112 A C 2.029 179.681 177.584 0.113 0.000 1.181 112 A CA 1.640 53.731 52.037 0.091 0.000 0.623 112 A CB -0.771 18.383 19.000 0.256 0.000 0.818 112 A HN 0.590 nan 8.150 nan 0.000 0.443 113 Q N -0.616 119.241 119.800 0.095 0.000 2.084 113 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 113 Q C 1.627 177.662 176.000 0.059 0.000 0.978 113 Q CA 1.245 57.095 55.803 0.078 0.000 0.844 113 Q CB -0.151 28.624 28.738 0.062 0.000 0.898 113 Q HN 0.438 nan 8.270 nan 0.000 0.426 114 K N 0.716 121.145 120.400 0.048 0.000 2.589 114 K HA -0.012 4.308 4.320 0.001 0.000 0.192 114 K C -0.390 176.238 176.600 0.047 0.000 1.029 114 K CA 0.119 56.431 56.287 0.041 0.000 1.031 114 K CB 0.264 32.787 32.500 0.038 0.000 0.821 114 K HN 0.134 nan 8.250 nan 0.000 0.502 115 R N 0.063 120.597 120.500 0.058 0.000 3.127 115 R HA -0.133 4.207 4.340 0.001 0.000 0.247 115 R C 0.017 176.356 176.300 0.064 0.000 0.896 115 R CA 0.576 56.716 56.100 0.066 0.000 0.624 115 R CB -2.925 27.415 30.300 0.066 0.000 1.154 115 R HN 0.119 nan 8.270 nan 0.000 0.474 116 V N -1.746 118.199 119.914 0.051 0.000 2.843 116 V HA 0.085 4.206 4.120 0.001 0.000 0.305 116 V C 1.541 177.672 176.094 0.062 0.000 1.065 116 V CA -0.116 62.217 62.300 0.055 0.000 1.116 116 V CB 1.057 32.896 31.823 0.026 0.000 0.968 116 V HN 0.134 nan 8.190 nan 0.000 0.487 117 D N 2.635 123.094 120.400 0.099 0.000 2.224 117 D HA 0.226 4.866 4.640 0.001 0.000 0.205 117 D C 0.822 177.135 176.300 0.022 0.000 0.965 117 D CA 1.809 55.869 54.000 0.101 0.000 0.852 117 D CB 0.173 41.095 40.800 0.203 0.000 0.947 117 D HN 0.986 nan 8.370 nan 0.000 0.494 118 G N -0.808 107.985 108.800 -0.012 0.000 2.684 118 G HA2 0.522 4.482 3.960 0.001 0.000 0.290 118 G HA3 0.522 4.482 3.960 0.001 0.000 0.290 118 G C -2.086 172.767 174.900 -0.079 0.000 1.425 118 G CA -0.460 44.593 45.100 -0.080 0.000 0.822 118 G HN -0.010 nan 8.290 nan 0.000 0.482 119 L N 0.315 121.474 121.223 -0.107 0.000 2.406 119 L HA 0.639 4.980 4.340 0.001 0.000 0.272 119 L C -1.224 175.566 176.870 -0.133 0.000 0.980 119 L CA -1.053 53.720 54.840 -0.112 0.000 0.831 119 L CB 1.657 43.645 42.059 -0.118 0.000 1.253 119 L HN 0.388 nan 8.230 nan 0.000 0.406 120 L N 5.580 126.728 121.223 -0.125 0.000 2.265 120 L HA 0.527 4.867 4.340 0.001 0.000 0.289 120 L C -0.457 176.314 176.870 -0.166 0.000 1.033 120 L CA -0.186 54.571 54.840 -0.139 0.000 0.814 120 L CB 1.570 43.568 42.059 -0.102 0.000 1.203 120 L HN 0.287 nan 8.230 nan 0.000 0.423 121 V N 5.627 125.427 119.914 -0.189 0.000 2.370 121 V HA 0.498 4.619 4.120 0.001 0.000 0.283 121 V C 0.135 176.126 176.094 -0.172 0.000 1.023 121 V CA -0.437 61.753 62.300 -0.182 0.000 0.857 121 V CB 1.372 33.096 31.823 -0.165 0.000 0.985 121 V HN 0.796 nan 8.190 nan 0.000 0.443 122 M N 5.042 124.535 119.600 -0.179 0.000 2.067 122 M HA 0.328 4.808 4.480 0.001 0.000 0.214 122 M C -0.296 175.874 176.300 -0.216 0.000 0.891 122 M CA -0.182 55.017 55.300 -0.167 0.000 0.697 122 M CB 0.672 33.119 32.600 -0.254 0.000 1.616 122 M HN 0.711 nan 8.290 nan 0.000 0.354 123 C N 0.257 119.464 119.300 -0.155 0.000 2.906 123 C HA 0.300 4.760 4.460 0.001 0.000 0.274 123 C C 1.706 176.586 174.990 -0.182 0.000 1.257 123 C CA 0.619 59.449 59.018 -0.313 0.000 1.695 123 C CB -0.816 26.575 27.740 -0.581 0.000 1.958 123 C HN 1.083 nan 8.230 nan 0.000 0.619 124 S N 0.542 116.294 115.700 0.088 0.000 3.686 124 S HA -0.256 4.214 4.470 0.001 0.000 0.247 124 S C -0.070 174.705 174.600 0.290 0.000 1.674 124 S CA 1.756 60.090 58.200 0.223 0.000 3.746 124 S CB -0.852 62.453 63.200 0.173 0.000 0.692 124 S HN 0.815 nan 8.310 nan 0.000 0.466 125 E N 0.697 120.969 120.200 0.120 0.000 2.151 125 E HA 0.496 4.847 4.350 0.001 0.000 0.275 125 E C -1.556 175.076 176.600 0.052 0.000 0.936 125 E CA -0.245 56.261 56.400 0.177 0.000 0.777 125 E CB 0.954 30.731 29.700 0.128 0.000 1.108 125 E HN 0.439 nan 8.360 nan 0.000 0.401 126 Y N 3.032 123.428 120.300 0.159 0.000 2.944 126 Y HA 0.240 4.790 4.550 0.000 0.000 0.335 126 Y C -2.056 173.908 175.900 0.107 0.000 1.075 126 Y CA -2.612 55.590 58.100 0.170 0.000 1.240 126 Y CB 0.222 38.844 38.460 0.270 0.000 1.167 126 Y HN 0.402 nan 8.280 nan 0.000 0.555 127 P HA 0.035 nan 4.420 nan 0.000 0.274 127 P C 0.994 178.376 177.300 0.137 0.000 1.246 127 P CA -0.184 62.993 63.100 0.127 0.000 0.795 127 P CB 1.413 33.167 31.700 0.091 0.000 1.006 128 E N 0.975 121.236 120.200 0.102 0.000 2.070 128 E HA -0.169 4.181 4.350 0.001 0.000 0.197 128 E C -0.788 175.877 176.600 0.109 0.000 1.004 128 E CA 2.100 58.559 56.400 0.098 0.000 0.805 128 E CB -1.741 27.997 29.700 0.064 0.000 0.744 128 E HN 0.367 nan 8.360 nan 0.000 0.451 129 P HA -0.177 nan 4.420 nan 0.000 0.217 129 P C 1.688 179.058 177.300 0.115 0.000 1.151 129 P CA 0.994 64.147 63.100 0.088 0.000 0.849 129 P CB -0.172 31.571 31.700 0.072 0.000 0.787 130 L N -1.432 119.870 121.223 0.132 0.000 2.095 130 L HA -0.067 4.274 4.340 0.001 0.000 0.204 130 L C 2.062 179.082 176.870 0.249 0.000 1.080 130 L CA 1.470 56.403 54.840 0.154 0.000 0.759 130 L CB -0.945 41.174 42.059 0.099 0.000 0.914 130 L HN -0.052 nan 8.230 nan 0.000 0.439 131 L N 0.458 121.858 121.223 0.295 0.000 2.191 131 L HA -0.145 4.196 4.340 0.001 0.000 0.212 131 L C 2.784 179.851 176.870 0.329 0.000 1.103 131 L CA 1.458 56.535 54.840 0.395 0.000 0.769 131 L CB -0.796 41.457 42.059 0.323 0.000 0.908 131 L HN 0.297 nan 8.230 nan 0.000 0.438 132 A N -1.001 121.938 122.820 0.199 0.000 1.841 132 A HA -0.246 4.075 4.320 0.001 0.000 0.214 132 A C 2.316 179.986 177.584 0.144 0.000 1.195 132 A CA 1.808 53.915 52.037 0.116 0.000 0.611 132 A CB -0.560 18.488 19.000 0.080 0.000 0.835 132 A HN 0.316 nan 8.150 nan 0.000 0.443 133 M N -0.337 119.375 119.600 0.187 0.000 2.089 133 M HA -0.189 4.292 4.480 0.001 0.000 0.257 133 M C 2.018 178.544 176.300 0.377 0.000 1.071 133 M CA 1.628 57.077 55.300 0.249 0.000 1.096 133 M CB -0.441 32.298 32.600 0.232 0.000 1.330 133 M HN 0.449 nan 8.290 nan 0.000 0.403 134 L N -0.833 120.625 121.223 0.392 0.000 2.012 134 L HA -0.279 4.062 4.340 0.001 0.000 0.210 134 L C 2.370 179.633 176.870 0.654 0.000 1.073 134 L CA 1.856 57.016 54.840 0.533 0.000 0.748 134 L CB -0.833 41.567 42.059 0.569 0.000 0.891 134 L HN 0.413 nan 8.230 nan 0.000 0.431 135 E N 0.404 120.773 120.200 0.282 0.000 2.110 135 E HA -0.241 4.109 4.350 0.001 0.000 0.193 135 E C 1.915 178.495 176.600 -0.033 0.000 0.988 135 E CA 1.104 57.296 56.400 -0.347 0.000 0.804 135 E CB 0.074 29.346 29.700 -0.714 0.000 0.745 135 E HN 0.424 nan 8.360 nan 0.000 0.458 136 E N -0.881 119.327 120.200 0.015 0.000 2.396 136 E HA -0.193 4.157 4.350 0.001 0.000 0.200 136 E C 0.294 176.771 176.600 -0.205 0.000 1.023 136 E CA 0.733 57.052 56.400 -0.135 0.000 0.857 136 E CB 0.027 29.596 29.700 -0.218 0.000 0.775 136 E HN 0.496 nan 8.360 nan 0.000 0.525 137 Y N -0.198 120.250 120.300 0.247 0.000 2.716 137 Y HA 0.175 4.725 4.550 -0.000 0.000 0.260 137 Y C 1.311 177.327 175.900 0.193 0.000 1.141 137 Y CA -0.502 57.748 58.100 0.249 0.000 1.168 137 Y CB 0.263 38.770 38.460 0.078 0.000 1.189 137 Y HN -0.034 nan 8.280 nan 0.000 0.549 138 R N -0.884 119.861 120.500 0.408 0.000 2.303 138 R HA -0.193 4.147 4.340 0.001 0.000 0.225 138 R C 1.093 177.560 176.300 0.279 0.000 1.114 138 R CA 2.013 58.352 56.100 0.397 0.000 1.007 138 R CB -1.115 29.369 30.300 0.308 0.000 0.861 138 R HN 0.593 nan 8.270 nan 0.000 0.471 139 H N 0.669 119.823 119.070 0.141 0.000 2.284 139 H HA 0.016 4.572 4.556 0.000 0.000 0.304 139 H C 0.899 176.289 175.328 0.104 0.000 1.069 139 H CA 0.061 56.170 56.048 0.101 0.000 1.327 139 H CB -0.362 29.444 29.762 0.073 0.000 1.387 139 H HN 0.242 nan 8.280 nan 0.000 0.498 140 I N 4.028 124.345 120.570 -0.422 0.000 2.662 140 I HA 0.086 4.257 4.170 0.001 0.000 0.285 140 I C -2.374 173.688 176.117 -0.093 0.000 1.161 140 I CA -3.162 58.005 61.300 -0.221 0.000 1.415 140 I CB 0.272 38.111 38.000 -0.269 0.000 1.385 140 I HN 0.111 nan 8.210 nan 0.000 0.552 141 P HA 0.114 nan 4.420 nan 0.000 0.264 141 P C -0.812 176.432 177.300 -0.094 0.000 1.193 141 P CA 0.083 63.148 63.100 -0.059 0.000 0.763 141 P CB 0.577 32.237 31.700 -0.066 0.000 0.810 142 M N 2.217 121.751 119.600 -0.109 0.000 2.644 142 M HA 0.677 5.157 4.480 0.001 0.000 0.273 142 M C -1.878 174.305 176.300 -0.195 0.000 1.253 142 M CA -1.295 53.915 55.300 -0.149 0.000 0.852 142 M CB 2.525 35.041 32.600 -0.140 0.000 1.708 142 M HN 0.107 nan 8.290 nan 0.000 0.471 143 V N 2.198 121.978 119.914 -0.223 0.000 2.668 143 V HA 0.730 4.850 4.120 0.001 0.000 0.304 143 V C -1.223 174.671 176.094 -0.333 0.000 1.071 143 V CA -0.443 61.697 62.300 -0.267 0.000 0.894 143 V CB 1.949 33.647 31.823 -0.208 0.000 1.008 143 V HN 1.020 nan 8.190 nan 0.000 0.425 144 V N 5.866 125.471 119.914 -0.515 0.000 2.509 144 V HA 0.524 4.645 4.120 0.001 0.000 0.284 144 V C 0.696 176.500 176.094 -0.483 0.000 1.047 144 V CA -0.160 61.751 62.300 -0.647 0.000 0.952 144 V CB 1.313 32.300 31.823 -1.392 0.000 0.988 144 V HN 1.016 nan 8.190 nan 0.000 0.469 145 M N 1.356 120.765 119.600 -0.319 0.000 2.333 145 M HA 0.387 4.867 4.480 0.001 0.000 0.257 145 M C 0.135 176.371 176.300 -0.106 0.000 1.078 145 M CA 0.069 55.257 55.300 -0.187 0.000 1.005 145 M CB -0.038 32.481 32.600 -0.135 0.000 1.444 145 M HN 0.778 nan 8.290 nan 0.000 0.496 146 D N -0.705 119.621 120.400 -0.123 0.000 2.696 146 D HA 0.127 4.767 4.640 0.001 0.000 0.269 146 D C -0.745 175.660 176.300 0.175 0.000 1.319 146 D CA -0.244 53.792 54.000 0.059 0.000 0.826 146 D CB 0.004 40.899 40.800 0.159 0.000 1.086 146 D HN 0.125 nan 8.370 nan 0.000 0.481 147 W N 0.006 121.264 121.300 -0.071 0.000 2.578 147 W HA 0.653 5.314 4.660 0.001 0.000 0.353 147 W C 1.458 177.947 176.519 -0.051 0.000 1.088 147 W CA -1.132 56.144 57.345 -0.116 0.000 1.235 147 W CB 1.617 30.949 29.460 -0.214 0.000 1.362 147 W HN -0.007 nan 8.180 nan 0.000 0.592 148 G N -0.025 108.882 108.800 0.179 0.000 2.492 148 G HA2 0.007 3.968 3.960 0.001 0.000 0.214 148 G HA3 0.007 3.968 3.960 0.001 0.000 0.214 148 G C 0.207 175.146 174.900 0.065 0.000 1.147 148 G CA 0.445 45.606 45.100 0.102 0.000 0.809 148 G HN 0.430 nan 8.290 nan 0.000 0.533 149 E N -1.210 119.013 120.200 0.038 0.000 2.442 149 E HA 0.579 4.929 4.350 0.001 0.000 0.271 149 E C -1.295 175.329 176.600 0.039 0.000 1.002 149 E CA -1.060 55.345 56.400 0.009 0.000 0.864 149 E CB 0.982 30.646 29.700 -0.059 0.000 1.573 149 E HN 0.020 nan 8.360 nan 0.000 0.456 150 A N 1.408 124.243 122.820 0.026 0.000 2.539 150 A HA 0.199 4.520 4.320 0.001 0.000 0.306 150 A C 0.434 177.937 177.584 -0.136 0.000 1.392 150 A CA -0.388 51.697 52.037 0.080 0.000 1.060 150 A CB -0.163 18.885 19.000 0.081 0.000 1.134 150 A HN 0.440 nan 8.150 nan 0.000 0.542 151 K N 0.964 121.013 120.400 -0.586 0.000 2.442 151 K HA 0.163 4.483 4.320 0.001 0.000 0.198 151 K C 0.712 177.086 176.600 -0.377 0.000 1.042 151 K CA 1.347 57.100 56.287 -0.890 0.000 0.958 151 K CB -0.094 31.160 32.500 -2.076 0.000 0.766 151 K HN 0.848 nan 8.250 nan 0.000 0.474 152 A N -0.253 122.538 122.820 -0.047 0.000 2.515 152 A HA 0.358 4.679 4.320 0.001 0.000 0.299 152 A C -0.873 176.844 177.584 0.221 0.000 1.179 152 A CA -0.265 51.896 52.037 0.207 0.000 0.656 152 A CB 0.555 19.851 19.000 0.494 0.000 1.306 152 A HN 0.149 nan 8.150 nan 0.000 0.459 153 D N -0.949 119.652 120.400 0.335 0.000 2.441 153 D HA 0.066 4.706 4.640 0.001 0.000 0.210 153 D C 0.437 176.911 176.300 0.290 0.000 1.102 153 D CA 0.513 54.657 54.000 0.241 0.000 0.840 153 D CB -0.062 40.846 40.800 0.180 0.000 0.990 153 D HN 0.451 nan 8.370 nan 0.000 0.505 154 F N 1.894 121.899 119.950 0.092 0.000 2.713 154 F HA 0.498 5.025 4.527 0.000 0.000 0.294 154 F C -0.377 175.462 175.800 0.066 0.000 1.152 154 F CA -0.951 57.095 58.000 0.077 0.000 1.385 154 F CB -0.485 38.568 39.000 0.087 0.000 0.981 154 F HN -0.316 nan 8.300 nan 0.000 0.514 155 T N -2.123 112.308 114.554 -0.204 0.000 2.821 155 T HA 0.344 4.695 4.350 0.001 0.000 0.306 155 T C -1.518 173.093 174.700 -0.149 0.000 1.313 155 T CA -0.912 61.031 62.100 -0.262 0.000 1.012 155 T CB 2.241 70.829 68.868 -0.468 0.000 1.298 155 T HN -0.139 nan 8.240 nan 0.000 0.502 156 D N 0.422 120.722 120.400 -0.167 0.000 2.229 156 D HA 0.754 5.394 4.640 0.001 0.000 0.249 156 D C -0.519 175.678 176.300 -0.172 0.000 1.027 156 D CA -0.167 53.758 54.000 -0.124 0.000 0.923 156 D CB 1.708 42.437 40.800 -0.118 0.000 1.174 156 D HN 0.884 nan 8.370 nan 0.000 0.443 157 A N 0.685 123.437 122.820 -0.113 0.000 2.515 157 A HA 0.615 4.935 4.320 0.001 0.000 0.298 157 A C -1.338 176.199 177.584 -0.078 0.000 1.059 157 A CA -0.755 51.204 52.037 -0.130 0.000 0.698 157 A CB 1.790 20.777 19.000 -0.021 0.000 1.289 157 A HN 0.346 nan 8.150 nan 0.000 0.404 158 V N 3.259 123.119 119.914 -0.090 0.000 2.495 158 V HA 0.789 4.909 4.120 0.001 0.000 0.298 158 V C -0.743 175.336 176.094 -0.025 0.000 1.031 158 V CA -0.680 61.584 62.300 -0.059 0.000 0.871 158 V CB 1.184 32.965 31.823 -0.071 0.000 0.988 158 V HN 0.988 nan 8.190 nan 0.000 0.432 159 I N 3.264 123.825 120.570 -0.016 0.000 2.389 159 I HA 0.617 4.787 4.170 0.001 0.000 0.288 159 I C 0.573 176.687 176.117 -0.006 0.000 0.999 159 I CA -0.627 60.681 61.300 0.012 0.000 1.129 159 I CB 1.879 39.897 38.000 0.030 0.000 1.288 159 I HN 0.647 nan 8.210 nan 0.000 0.444 160 D N 3.669 124.093 120.400 0.040 0.000 2.312 160 D HA -0.166 4.474 4.640 0.001 0.000 0.211 160 D C 0.473 176.836 176.300 0.104 0.000 0.964 160 D CA 0.434 54.471 54.000 0.061 0.000 0.877 160 D CB -0.292 40.573 40.800 0.107 0.000 0.924 160 D HN 0.722 nan 8.370 nan 0.000 0.515 161 N N -0.469 118.305 118.700 0.122 0.000 2.754 161 N HA -0.203 4.537 4.740 0.001 0.000 0.248 161 N C 0.724 176.393 175.510 0.266 0.000 1.093 161 N CA 0.731 53.901 53.050 0.201 0.000 0.699 161 N CB -1.253 37.385 38.487 0.251 0.000 1.016 161 N HN 0.484 nan 8.380 nan 0.000 0.552 162 A N -0.778 122.181 122.820 0.231 0.000 2.225 162 A HA -0.095 4.225 4.320 0.001 0.000 0.215 162 A C 1.781 179.526 177.584 0.268 0.000 1.164 162 A CA 1.165 53.335 52.037 0.221 0.000 0.710 162 A CB -0.402 18.643 19.000 0.076 0.000 0.780 162 A HN 0.491 nan 8.150 nan 0.000 0.473 163 F N 1.214 121.253 119.950 0.147 0.000 2.147 163 F HA -0.047 4.480 4.527 0.000 0.000 0.291 163 F C 2.213 178.123 175.800 0.183 0.000 1.093 163 F CA 1.600 59.687 58.000 0.146 0.000 1.263 163 F CB -0.343 38.713 39.000 0.093 0.000 1.036 163 F HN 0.410 nan 8.300 nan 0.000 0.481 164 E N -0.117 120.343 120.200 0.433 0.000 2.396 164 E HA -0.061 4.289 4.350 0.001 0.000 0.200 164 E C 2.056 178.790 176.600 0.222 0.000 1.023 164 E CA 1.210 57.784 56.400 0.289 0.000 0.857 164 E CB -0.679 29.193 29.700 0.287 0.000 0.775 164 E HN 0.507 nan 8.360 nan 0.000 0.525 165 G N 0.786 109.743 108.800 0.261 0.000 2.417 165 G HA2 -0.069 3.892 3.960 0.001 0.000 0.212 165 G HA3 -0.069 3.892 3.960 0.001 0.000 0.212 165 G C 1.576 176.624 174.900 0.246 0.000 1.187 165 G CA 0.266 45.544 45.100 0.297 0.000 0.804 165 G HN 0.371 nan 8.290 nan 0.000 0.534 166 G N 0.066 109.022 108.800 0.260 0.000 2.469 166 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 166 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 166 G C 1.656 176.530 174.900 -0.043 0.000 1.150 166 G CA 1.306 46.464 45.100 0.096 0.000 0.763 166 G HN 0.404 nan 8.290 nan 0.000 0.561 167 Y N 0.847 121.017 120.300 -0.218 0.000 2.145 167 Y HA -0.081 4.469 4.550 0.001 0.000 0.286 167 Y C 2.983 178.800 175.900 -0.138 0.000 1.145 167 Y CA 1.932 59.893 58.100 -0.232 0.000 1.148 167 Y CB -0.191 38.112 38.460 -0.262 0.000 0.981 167 Y HN 0.159 nan 8.280 nan 0.000 0.507 168 M N -0.534 119.079 119.600 0.022 0.000 2.080 168 M HA -0.271 4.209 4.480 0.001 0.000 0.260 168 M C 2.489 178.709 176.300 -0.133 0.000 1.068 168 M CA 1.822 57.094 55.300 -0.046 0.000 1.109 168 M CB -0.671 31.933 32.600 0.007 0.000 1.342 168 M HN 0.437 nan 8.290 nan 0.000 0.405 169 A N 0.622 123.336 122.820 -0.176 0.000 1.865 169 A HA -0.118 4.202 4.320 0.001 0.000 0.217 169 A C 2.322 179.797 177.584 -0.182 0.000 1.191 169 A CA 2.173 54.060 52.037 -0.250 0.000 0.623 169 A CB -1.699 16.929 19.000 -0.619 0.000 0.826 169 A HN 0.557 nan 8.150 nan 0.000 0.444 170 G N -0.543 108.121 108.800 -0.226 0.000 2.545 170 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 170 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 170 G C 1.652 176.402 174.900 -0.250 0.000 1.218 170 G CA 1.027 45.964 45.100 -0.273 0.000 0.787 170 G HN 0.414 nan 8.290 nan 0.000 0.571 171 R N -0.391 119.893 120.500 -0.361 0.000 2.159 171 R HA -0.211 4.129 4.340 0.001 0.000 0.249 171 R C 2.175 178.424 176.300 -0.086 0.000 1.136 171 R CA 1.791 57.722 56.100 -0.281 0.000 0.951 171 R CB -1.472 28.628 30.300 -0.332 0.000 0.876 171 R HN 0.550 nan 8.270 nan 0.000 0.440 172 Y N 1.545 121.760 120.300 -0.141 0.000 2.053 172 Y HA -0.249 4.302 4.550 0.001 0.000 0.277 172 Y C 2.461 178.355 175.900 -0.010 0.000 1.159 172 Y CA 1.840 59.901 58.100 -0.064 0.000 1.125 172 Y CB -0.677 37.749 38.460 -0.056 0.000 0.969 172 Y HN -0.027 nan 8.280 nan 0.000 0.492 173 L N -0.393 120.891 121.223 0.100 0.000 2.021 173 L HA -0.325 4.015 4.340 0.001 0.000 0.215 173 L C 2.562 179.477 176.870 0.076 0.000 1.074 173 L CA 1.910 56.800 54.840 0.084 0.000 0.760 173 L CB -0.785 41.318 42.059 0.073 0.000 0.889 173 L HN 0.351 nan 8.230 nan 0.000 0.433 174 I N -0.205 120.351 120.570 -0.023 0.000 2.127 174 I HA -0.303 3.867 4.170 0.001 0.000 0.241 174 I C 2.406 178.483 176.117 -0.067 0.000 1.075 174 I CA 1.535 62.799 61.300 -0.059 0.000 1.334 174 I CB -0.294 37.626 38.000 -0.133 0.000 1.040 174 I HN 0.347 nan 8.210 nan 0.000 0.405 175 E N 0.132 120.273 120.200 -0.099 0.000 2.409 175 E HA -0.159 4.191 4.350 0.001 0.000 0.198 175 E C 1.871 178.387 176.600 -0.139 0.000 1.024 175 E CA 0.369 56.706 56.400 -0.106 0.000 0.861 175 E CB 0.026 29.661 29.700 -0.107 0.000 0.788 175 E HN 0.313 nan 8.360 nan 0.000 0.521 176 R N -0.334 120.065 120.500 -0.168 0.000 2.276 176 R HA 0.040 4.381 4.340 0.001 0.000 0.196 176 R C 1.226 177.418 176.300 -0.180 0.000 0.961 176 R CA 0.714 56.702 56.100 -0.188 0.000 1.024 176 R CB 0.557 30.751 30.300 -0.177 0.000 0.940 176 R HN 0.329 nan 8.270 nan 0.000 0.480 177 G N 0.694 109.423 108.800 -0.119 0.000 2.143 177 G HA2 -0.171 3.790 3.960 0.001 0.000 0.175 177 G HA3 -0.171 3.790 3.960 0.001 0.000 0.175 177 G C -0.159 174.703 174.900 -0.063 0.000 1.004 177 G CA -0.441 44.625 45.100 -0.056 0.000 0.671 177 G HN 0.322 nan 8.290 nan 0.000 0.512 178 H N -0.309 118.802 119.070 0.069 0.000 2.482 178 H HA 0.624 5.181 4.556 0.001 0.000 0.344 178 H C 1.186 176.500 175.328 -0.023 0.000 1.151 178 H CA -0.021 56.070 56.048 0.072 0.000 1.300 178 H CB 1.325 31.108 29.762 0.036 0.000 1.494 178 H HN 0.271 nan 8.280 nan 0.000 0.542 179 R N 0.425 121.006 120.500 0.137 0.000 2.658 179 R HA 0.060 4.400 4.340 0.001 0.000 0.223 179 R C -0.345 176.026 176.300 0.118 0.000 0.985 179 R CA 0.025 56.114 56.100 -0.019 0.000 1.290 179 R CB 0.875 30.982 30.300 -0.323 0.000 1.723 179 R HN 0.563 nan 8.270 nan 0.000 0.527 180 E N 1.756 122.085 120.200 0.215 0.000 2.167 180 E HA 0.331 4.681 4.350 0.001 0.000 0.247 180 E C -1.029 175.642 176.600 0.119 0.000 0.961 180 E CA -0.135 56.443 56.400 0.296 0.000 0.797 180 E CB 0.923 30.825 29.700 0.336 0.000 1.182 180 E HN 0.079 nan 8.360 nan 0.000 0.437 181 I N 1.246 121.924 120.570 0.180 0.000 2.493 181 I HA 0.475 4.645 4.170 0.001 0.000 0.298 181 I C 0.767 176.975 176.117 0.153 0.000 0.998 181 I CA -0.596 60.763 61.300 0.097 0.000 1.137 181 I CB 2.018 40.145 38.000 0.212 0.000 1.310 181 I HN 0.331 nan 8.210 nan 0.000 0.445 182 G N 3.381 112.155 108.800 -0.045 0.000 2.667 182 G HA2 0.727 4.687 3.960 0.001 0.000 0.310 182 G HA3 0.727 4.687 3.960 0.001 0.000 0.310 182 G C -1.505 173.398 174.900 0.005 0.000 1.259 182 G CA -0.688 44.399 45.100 -0.022 0.000 1.019 182 G HN 0.528 nan 8.290 nan 0.000 0.496 183 V N -0.206 119.684 119.914 -0.040 0.000 2.775 183 V HA 0.503 4.623 4.120 0.001 0.000 0.295 183 V C -1.567 174.408 176.094 -0.200 0.000 1.226 183 V CA -0.716 61.476 62.300 -0.180 0.000 0.934 183 V CB 1.495 33.148 31.823 -0.283 0.000 1.056 183 V HN 0.611 nan 8.190 nan 0.000 0.436 184 I N 10.253 130.646 120.570 -0.294 0.000 2.337 184 I HA 0.518 4.688 4.170 0.001 0.000 0.285 184 I C -2.222 173.669 176.117 -0.377 0.000 1.041 184 I CA -1.565 59.574 61.300 -0.268 0.000 1.199 184 I CB 1.896 39.750 38.000 -0.242 0.000 1.370 184 I HN 0.525 nan 8.210 nan 0.000 0.470 185 P HA 0.385 nan 4.420 nan 0.000 0.285 185 P C -0.125 176.916 177.300 -0.432 0.000 1.285 185 P CA -0.458 62.422 63.100 -0.366 0.000 0.854 185 P CB 1.247 32.814 31.700 -0.222 0.000 1.180 186 G N -0.153 108.306 108.800 -0.569 0.000 2.502 186 G HA2 0.485 4.445 3.960 0.001 0.000 0.305 186 G HA3 0.485 4.445 3.960 0.001 0.000 0.305 186 G C -2.669 172.011 174.900 -0.366 0.000 1.190 186 G CA -1.935 42.648 45.100 -0.861 0.000 0.933 186 G HN 0.293 nan 8.290 nan 0.000 0.503 187 P HA -0.061 nan 4.420 nan 0.000 0.263 187 P C 0.901 178.205 177.300 0.006 0.000 1.162 187 P CA 0.376 63.452 63.100 -0.040 0.000 0.758 187 P CB 0.478 32.216 31.700 0.063 0.000 0.773 188 L N 2.439 123.671 121.223 0.015 0.000 2.395 188 L HA -0.077 4.263 4.340 0.001 0.000 0.218 188 L C 1.508 178.418 176.870 0.066 0.000 1.130 188 L CA 1.220 56.081 54.840 0.036 0.000 0.826 188 L CB -0.581 41.495 42.059 0.028 0.000 0.941 188 L HN 0.365 nan 8.230 nan 0.000 0.451 189 E N -0.085 120.162 120.200 0.080 0.000 2.511 189 E HA -0.005 4.345 4.350 0.001 0.000 0.196 189 E C 0.321 177.008 176.600 0.146 0.000 1.066 189 E CA 0.226 56.688 56.400 0.103 0.000 0.871 189 E CB 0.075 29.836 29.700 0.102 0.000 0.863 189 E HN 0.243 nan 8.360 nan 0.000 0.520 190 R N -0.165 120.425 120.500 0.152 0.000 2.732 190 R HA 0.271 4.611 4.340 0.001 0.000 0.278 190 R C 0.710 177.108 176.300 0.164 0.000 0.976 190 R CA -0.408 55.811 56.100 0.199 0.000 0.963 190 R CB 0.759 31.212 30.300 0.255 0.000 1.150 190 R HN -0.063 nan 8.270 nan 0.000 0.478 191 N N -0.209 118.597 118.700 0.178 0.000 2.135 191 N HA -0.148 4.593 4.740 0.001 0.000 0.186 191 N C 1.016 176.593 175.510 0.112 0.000 1.027 191 N CA 2.094 55.228 53.050 0.141 0.000 0.849 191 N CB 0.096 38.680 38.487 0.161 0.000 1.002 191 N HN 0.685 nan 8.380 nan 0.000 0.425 192 T N -3.781 110.839 114.554 0.111 0.000 3.025 192 T HA 0.110 4.460 4.350 0.001 0.000 0.270 192 T C 1.545 176.304 174.700 0.099 0.000 1.126 192 T CA 0.902 63.022 62.100 0.034 0.000 1.105 192 T CB -0.466 68.369 68.868 -0.055 0.000 0.884 192 T HN 0.266 nan 8.240 nan 0.000 0.522 193 G N 1.082 109.957 108.800 0.125 0.000 2.651 193 G HA2 0.437 4.397 3.960 0.001 0.000 0.226 193 G HA3 0.437 4.397 3.960 0.001 0.000 0.226 193 G C 1.810 176.720 174.900 0.016 0.000 1.542 193 G CA 0.197 45.306 45.100 0.015 0.000 0.868 193 G HN 0.472 nan 8.290 nan 0.000 0.588 194 A N 0.654 123.504 122.820 0.050 0.000 1.927 194 A HA 0.029 4.349 4.320 0.001 0.000 0.220 194 A C 2.581 180.234 177.584 0.114 0.000 1.185 194 A CA 2.551 54.632 52.037 0.072 0.000 0.639 194 A CB -1.194 17.853 19.000 0.077 0.000 0.820 194 A HN 0.744 nan 8.150 nan 0.000 0.451 195 G N -1.220 107.654 108.800 0.123 0.000 2.421 195 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 195 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 195 G C 1.755 176.770 174.900 0.191 0.000 1.143 195 G CA 0.748 45.961 45.100 0.187 0.000 0.784 195 G HN 0.586 nan 8.290 nan 0.000 0.541 196 R N -0.774 119.788 120.500 0.104 0.000 2.075 196 R HA 0.112 4.452 4.340 0.001 0.000 0.226 196 R C 2.370 178.790 176.300 0.200 0.000 1.114 196 R CA 0.621 56.787 56.100 0.111 0.000 0.972 196 R CB -0.502 29.779 30.300 -0.032 0.000 0.869 196 R HN 0.317 nan 8.270 nan 0.000 0.437 197 L N 1.235 122.561 121.223 0.173 0.000 1.989 197 L HA -0.159 4.181 4.340 0.001 0.000 0.211 197 L C 2.233 179.254 176.870 0.251 0.000 1.071 197 L CA 2.130 57.096 54.840 0.209 0.000 0.749 197 L CB -0.909 41.220 42.059 0.116 0.000 0.890 197 L HN 0.151 nan 8.230 nan 0.000 0.431 198 A N -0.634 122.306 122.820 0.200 0.000 1.902 198 A HA -0.087 4.233 4.320 0.001 0.000 0.217 198 A C 2.370 179.958 177.584 0.006 0.000 1.181 198 A CA 1.632 53.795 52.037 0.211 0.000 0.623 198 A CB -1.629 17.573 19.000 0.336 0.000 0.818 198 A HN 0.554 nan 8.150 nan 0.000 0.443 199 G N -1.232 107.358 108.800 -0.350 0.000 2.442 199 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 199 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 199 G C 1.406 176.136 174.900 -0.284 0.000 1.141 199 G CA 1.232 45.671 45.100 -1.102 0.000 0.763 199 G HN 0.484 nan 8.290 nan 0.000 0.554 200 F N 0.817 120.647 119.950 -0.200 0.000 2.014 200 F HA 0.031 4.558 4.527 0.001 0.000 0.295 200 F C 2.701 178.459 175.800 -0.070 0.000 1.145 200 F CA 1.990 59.897 58.000 -0.155 0.000 1.178 200 F CB -0.333 38.637 39.000 -0.051 0.000 0.972 200 F HN 0.123 nan 8.300 nan 0.000 0.476 201 M N 0.814 120.470 119.600 0.093 0.000 2.192 201 M HA -0.247 4.233 4.480 0.001 0.000 0.259 201 M C 2.054 178.327 176.300 -0.044 0.000 1.071 201 M CA 1.946 57.239 55.300 -0.011 0.000 1.082 201 M CB -0.449 32.236 32.600 0.142 0.000 1.373 201 M HN 0.186 nan 8.290 nan 0.000 0.408 202 K N 0.133 120.549 120.400 0.027 0.000 1.991 202 K HA -0.084 4.236 4.320 0.001 0.000 0.212 202 K C 1.778 178.439 176.600 0.101 0.000 1.049 202 K CA 2.181 58.538 56.287 0.116 0.000 0.932 202 K CB -0.899 31.724 32.500 0.205 0.000 0.717 202 K HN 0.273 nan 8.250 nan 0.000 0.441 203 A N 0.393 123.256 122.820 0.072 0.000 1.948 203 A HA -0.191 4.129 4.320 0.001 0.000 0.220 203 A C 2.142 179.582 177.584 -0.240 0.000 1.177 203 A CA 2.137 54.059 52.037 -0.190 0.000 0.636 203 A CB -0.611 17.965 19.000 -0.706 0.000 0.815 203 A HN 0.418 nan 8.150 nan 0.000 0.449 204 M N -0.250 119.158 119.600 -0.320 0.000 2.086 204 M HA -0.116 4.364 4.480 0.001 0.000 0.261 204 M C 1.913 178.131 176.300 -0.137 0.000 1.067 204 M CA 1.553 56.682 55.300 -0.285 0.000 1.116 204 M CB -1.304 31.103 32.600 -0.321 0.000 1.348 204 M HN 0.561 nan 8.290 nan 0.000 0.407 205 E N -0.159 119.995 120.200 -0.077 0.000 2.031 205 E HA -0.219 4.132 4.350 0.001 0.000 0.193 205 E C 1.685 178.272 176.600 -0.022 0.000 0.994 205 E CA 1.513 57.896 56.400 -0.029 0.000 0.800 205 E CB -0.247 29.458 29.700 0.008 0.000 0.752 205 E HN 0.651 nan 8.360 nan 0.000 0.447 206 E N 0.451 120.650 120.200 -0.001 0.000 2.401 206 E HA -0.103 4.248 4.350 0.001 0.000 0.199 206 E C 1.311 177.893 176.600 -0.030 0.000 1.023 206 E CA 0.802 57.207 56.400 0.008 0.000 0.859 206 E CB 0.009 29.745 29.700 0.060 0.000 0.780 206 E HN 0.156 nan 8.360 nan 0.000 0.523 207 A N 0.776 123.555 122.820 -0.068 0.000 2.430 207 A HA 0.268 4.588 4.320 0.001 0.000 0.243 207 A C 0.897 178.427 177.584 -0.090 0.000 1.254 207 A CA -0.330 51.652 52.037 -0.092 0.000 0.914 207 A CB -0.115 18.804 19.000 -0.135 0.000 0.998 207 A HN 0.196 nan 8.150 nan 0.000 0.515 208 M N -1.053 118.507 119.600 -0.067 0.000 2.576 208 M HA -0.188 4.293 4.480 0.001 0.000 0.200 208 M C -0.792 175.467 176.300 -0.069 0.000 0.487 208 M CA 0.799 56.065 55.300 -0.058 0.000 0.553 208 M CB -1.783 30.785 32.600 -0.054 0.000 2.042 208 M HN 0.402 nan 8.290 nan 0.000 0.758 209 I N 1.694 122.216 120.570 -0.079 0.000 2.437 209 I HA 0.347 4.517 4.170 0.001 0.000 0.298 209 I C 0.653 176.745 176.117 -0.041 0.000 0.984 209 I CA -0.624 60.634 61.300 -0.070 0.000 1.214 209 I CB 1.472 39.417 38.000 -0.092 0.000 1.365 209 I HN 0.005 nan 8.210 nan 0.000 0.469 210 K N 6.178 126.567 120.400 -0.017 0.000 2.221 210 K HA 0.533 4.854 4.320 0.001 0.000 0.258 210 K C -1.214 175.402 176.600 0.026 0.000 0.944 210 K CA -0.642 55.642 56.287 -0.004 0.000 0.823 210 K CB 1.808 34.294 32.500 -0.023 0.000 1.113 210 K HN 0.311 nan 8.250 nan 0.000 0.431 211 V N 4.285 124.234 119.914 0.057 0.000 2.311 211 V HA 0.248 4.369 4.120 0.001 0.000 0.275 211 V C -2.038 174.077 176.094 0.035 0.000 1.022 211 V CA -1.711 60.662 62.300 0.121 0.000 0.830 211 V CB 0.816 32.777 31.823 0.230 0.000 1.012 211 V HN 0.718 nan 8.190 nan 0.000 0.452 212 P HA 0.035 nan 4.420 nan 0.000 0.264 212 P C 0.763 177.995 177.300 -0.115 0.000 1.193 212 P CA 0.026 62.978 63.100 -0.248 0.000 0.763 212 P CB 0.706 31.983 31.700 -0.705 0.000 0.810 213 E N 1.518 121.676 120.200 -0.069 0.000 2.333 213 E HA -0.176 4.175 4.350 0.001 0.000 0.198 213 E C 1.133 177.744 176.600 0.018 0.000 1.007 213 E CA 1.363 57.762 56.400 -0.002 0.000 0.845 213 E CB -0.685 29.015 29.700 -0.000 0.000 0.766 213 E HN 0.360 nan 8.360 nan 0.000 0.507 214 S N -0.876 114.794 115.700 -0.049 0.000 2.607 214 S HA -0.031 4.440 4.470 0.001 0.000 0.224 214 S C 0.339 175.105 174.600 0.275 0.000 0.969 214 S CA -0.021 58.201 58.200 0.037 0.000 0.927 214 S CB -0.330 62.846 63.200 -0.040 0.000 0.772 214 S HN 0.410 nan 8.310 nan 0.000 0.533 215 W N 2.197 123.485 121.300 -0.020 0.000 2.991 215 W HA 0.519 5.179 4.660 0.000 0.000 0.391 215 W C 0.150 176.656 176.519 -0.021 0.000 1.054 215 W CA -1.851 55.478 57.345 -0.026 0.000 1.856 215 W CB -0.182 29.261 29.460 -0.028 0.000 1.132 215 W HN 0.290 nan 8.180 nan 0.000 0.601 216 I N -0.119 120.558 120.570 0.177 0.000 2.410 216 I HA 0.665 4.835 4.170 0.001 0.000 0.286 216 I C -1.226 174.909 176.117 0.030 0.000 1.009 216 I CA -0.839 60.510 61.300 0.082 0.000 1.111 216 I CB 1.457 39.507 38.000 0.083 0.000 1.262 216 I HN -0.328 nan 8.210 nan 0.000 0.443 217 V N 5.687 125.588 119.914 -0.021 0.000 2.483 217 V HA 0.362 4.482 4.120 0.001 0.000 0.297 217 V C 0.113 176.156 176.094 -0.085 0.000 1.027 217 V CA -0.589 61.687 62.300 -0.039 0.000 0.855 217 V CB 1.374 33.176 31.823 -0.034 0.000 0.995 217 V HN 0.752 nan 8.190 nan 0.000 0.424 218 Q N 1.969 121.724 119.800 -0.074 0.000 2.392 218 Q HA 0.463 4.803 4.340 0.001 0.000 0.262 218 Q C 0.362 176.288 176.000 -0.122 0.000 1.003 218 Q CA 0.513 56.252 55.803 -0.106 0.000 0.888 218 Q CB 1.888 30.583 28.738 -0.072 0.000 1.260 218 Q HN 1.020 nan 8.270 nan 0.000 0.435 219 G N 0.713 109.401 108.800 -0.187 0.000 2.818 219 G HA2 0.406 4.366 3.960 0.001 0.000 0.286 219 G HA3 0.406 4.366 3.960 0.001 0.000 0.286 219 G C -0.790 173.983 174.900 -0.212 0.000 1.364 219 G CA -0.652 44.335 45.100 -0.188 0.000 0.938 219 G HN 0.648 nan 8.290 nan 0.000 0.490 220 D N -2.438 117.879 120.400 -0.139 0.000 2.535 220 D HA 0.217 4.857 4.640 0.001 0.000 0.229 220 D C 0.549 176.890 176.300 0.068 0.000 1.238 220 D CA -0.737 53.234 54.000 -0.048 0.000 0.824 220 D CB 0.038 40.863 40.800 0.042 0.000 1.045 220 D HN 0.238 nan 8.370 nan 0.000 0.500 221 F N -0.164 119.761 119.950 -0.041 0.000 2.544 221 F HA -0.225 4.302 4.527 0.001 0.000 0.389 221 F C 0.166 175.945 175.800 -0.035 0.000 0.588 221 F CA 0.441 58.401 58.000 -0.067 0.000 1.461 221 F CB -1.166 37.778 39.000 -0.093 0.000 1.995 221 F HN 0.018 nan 8.300 nan 0.000 0.282 222 E N 2.356 122.642 120.200 0.142 0.000 2.216 222 E HA 0.211 4.562 4.350 0.001 0.000 0.279 222 E C -1.441 175.199 176.600 0.067 0.000 0.997 222 E CA -1.226 55.237 56.400 0.104 0.000 0.817 222 E CB 1.167 30.926 29.700 0.097 0.000 1.096 222 E HN -0.062 nan 8.360 nan 0.000 0.393 223 P HA -0.287 nan 4.420 nan 0.000 0.218 223 P C 1.213 178.545 177.300 0.055 0.000 1.154 223 P CA 1.625 64.752 63.100 0.046 0.000 0.872 223 P CB 0.457 32.167 31.700 0.017 0.000 0.790 224 E N 0.901 121.123 120.200 0.035 0.000 2.097 224 E HA -0.199 4.152 4.350 0.001 0.000 0.196 224 E C 2.226 178.882 176.600 0.093 0.000 1.000 224 E CA 2.305 58.730 56.400 0.043 0.000 0.804 224 E CB -0.930 28.775 29.700 0.009 0.000 0.740 224 E HN 0.345 nan 8.360 nan 0.000 0.454 225 S N -0.801 114.931 115.700 0.053 0.000 2.382 225 S HA -0.088 4.382 4.470 0.001 0.000 0.228 225 S C 2.223 176.832 174.600 0.014 0.000 1.027 225 S CA 1.150 59.366 58.200 0.026 0.000 0.991 225 S CB -0.940 62.254 63.200 -0.011 0.000 0.823 225 S HN 0.400 nan 8.310 nan 0.000 0.469 226 G N -0.473 108.338 108.800 0.019 0.000 2.448 226 G HA2 -0.096 3.864 3.960 0.001 0.000 0.218 226 G HA3 -0.096 3.864 3.960 0.001 0.000 0.218 226 G C 1.229 176.143 174.900 0.022 0.000 1.135 226 G CA 0.671 45.766 45.100 -0.009 0.000 0.784 226 G HN 0.589 nan 8.290 nan 0.000 0.543 227 Y N 1.293 121.569 120.300 -0.041 0.000 2.145 227 Y HA -0.057 4.493 4.550 0.001 0.000 0.286 227 Y C 2.978 178.858 175.900 -0.034 0.000 1.145 227 Y CA 1.722 59.801 58.100 -0.036 0.000 1.148 227 Y CB -0.010 38.432 38.460 -0.029 0.000 0.981 227 Y HN 0.077 nan 8.280 nan 0.000 0.507 228 R N 0.106 120.660 120.500 0.090 0.000 2.092 228 R HA -0.058 4.283 4.340 0.001 0.000 0.231 228 R C 2.467 178.727 176.300 -0.068 0.000 1.119 228 R CA 1.203 57.307 56.100 0.005 0.000 0.970 228 R CB -0.790 29.547 30.300 0.063 0.000 0.864 228 R HN 0.466 nan 8.270 nan 0.000 0.440 229 A N 0.075 122.855 122.820 -0.066 0.000 1.873 229 A HA -0.181 4.140 4.320 0.001 0.000 0.215 229 A C 2.041 179.557 177.584 -0.113 0.000 1.186 229 A CA 1.526 53.514 52.037 -0.081 0.000 0.616 229 A CB -0.451 18.494 19.000 -0.091 0.000 0.823 229 A HN 0.209 nan 8.150 nan 0.000 0.442 230 M N -0.223 119.289 119.600 -0.146 0.000 2.080 230 M HA -0.192 4.289 4.480 0.001 0.000 0.260 230 M C 2.189 178.383 176.300 -0.176 0.000 1.068 230 M CA 2.160 57.360 55.300 -0.167 0.000 1.109 230 M CB -0.931 31.557 32.600 -0.186 0.000 1.342 230 M HN 0.615 nan 8.290 nan 0.000 0.405 231 Q N -0.580 119.084 119.800 -0.226 0.000 2.045 231 Q HA -0.278 4.063 4.340 0.001 0.000 0.206 231 Q C 2.100 178.035 176.000 -0.108 0.000 0.991 231 Q CA 2.339 58.022 55.803 -0.201 0.000 0.851 231 Q CB -0.167 28.430 28.738 -0.235 0.000 0.911 231 Q HN 0.657 nan 8.270 nan 0.000 0.418 232 Q N -0.145 119.607 119.800 -0.080 0.000 2.050 232 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 232 Q C 2.251 178.241 176.000 -0.015 0.000 0.980 232 Q CA 1.542 57.326 55.803 -0.031 0.000 0.840 232 Q CB -0.125 28.605 28.738 -0.013 0.000 0.898 232 Q HN 0.519 nan 8.270 nan 0.000 0.424 233 I N 0.836 121.376 120.570 -0.050 0.000 2.163 233 I HA -0.300 3.871 4.170 0.001 0.000 0.243 233 I C 2.137 178.202 176.117 -0.085 0.000 1.085 233 I CA 1.399 62.652 61.300 -0.079 0.000 1.347 233 I CB -0.493 37.391 38.000 -0.193 0.000 1.044 233 I HN 0.237 nan 8.210 nan 0.000 0.408 234 L N -0.831 120.335 121.223 -0.095 0.000 2.418 234 L HA 0.038 4.378 4.340 0.001 0.000 0.218 234 L C 2.059 178.917 176.870 -0.021 0.000 1.125 234 L CA 0.328 55.126 54.840 -0.069 0.000 0.835 234 L CB -0.492 41.514 42.059 -0.088 0.000 0.953 234 L HN 0.004 nan 8.230 nan 0.000 0.454 235 S N 0.348 116.037 115.700 -0.018 0.000 2.906 235 S HA 0.025 4.495 4.470 0.001 0.000 0.234 235 S C 0.336 174.957 174.600 0.036 0.000 0.973 235 S CA -0.015 58.186 58.200 0.001 0.000 1.036 235 S CB -0.505 62.690 63.200 -0.009 0.000 0.798 235 S HN 0.503 nan 8.310 nan 0.000 0.498 236 Q N -0.282 119.557 119.800 0.065 0.000 2.389 236 Q HA 0.454 4.794 4.340 0.001 0.000 0.277 236 Q C -2.244 173.842 176.000 0.143 0.000 1.082 236 Q CA -1.887 53.981 55.803 0.108 0.000 0.810 236 Q CB 1.545 30.370 28.738 0.145 0.000 1.374 236 Q HN -0.057 nan 8.270 nan 0.000 0.422 237 P HA -0.321 nan 4.420 nan 0.000 0.218 237 P C -0.256 177.183 177.300 0.231 0.000 1.132 237 P CA 1.682 64.868 63.100 0.144 0.000 0.968 237 P CB -0.207 31.567 31.700 0.124 0.000 0.783 238 H N 0.496 119.666 119.070 0.167 0.000 2.517 238 H HA 0.397 4.954 4.556 0.001 0.000 0.317 238 H C 0.600 176.200 175.328 0.453 0.000 1.080 238 H CA -1.063 55.136 56.048 0.253 0.000 1.301 238 H CB 0.676 30.559 29.762 0.202 0.000 1.425 238 H HN 0.092 nan 8.280 nan 0.000 0.471 239 R N 4.638 125.394 120.500 0.426 0.000 2.807 239 R HA 0.530 4.870 4.340 0.001 0.000 0.276 239 R C -3.206 172.933 176.300 -0.269 0.000 0.979 239 R CA -2.200 53.919 56.100 0.031 0.000 0.928 239 R CB 1.808 32.090 30.300 -0.030 0.000 1.191 239 R HN 0.342 nan 8.270 nan 0.000 0.471 240 P HA 0.076 nan 4.420 nan 0.000 0.274 240 P C 0.188 177.319 177.300 -0.282 0.000 1.256 240 P CA -0.360 62.253 63.100 -0.811 0.000 0.795 240 P CB 0.891 31.896 31.700 -1.159 0.000 1.038 241 T N -3.532 110.965 114.554 -0.094 0.000 3.069 241 T HA 0.579 4.930 4.350 0.001 0.000 0.252 241 T C 0.279 174.956 174.700 -0.037 0.000 1.053 241 T CA 0.083 62.207 62.100 0.039 0.000 0.964 241 T CB -0.370 68.631 68.868 0.222 0.000 1.005 241 T HN 0.615 nan 8.240 nan 0.000 0.532 242 A N 0.192 122.901 122.820 -0.184 0.000 2.604 242 A HA 0.703 5.023 4.320 0.001 0.000 0.295 242 A C -1.600 175.869 177.584 -0.193 0.000 1.067 242 A CA -0.712 51.144 52.037 -0.302 0.000 0.683 242 A CB 1.739 20.325 19.000 -0.691 0.000 1.281 242 A HN 0.352 nan 8.150 nan 0.000 0.407 243 V N 1.354 121.191 119.914 -0.128 0.000 2.686 243 V HA 0.556 4.677 4.120 0.001 0.000 0.306 243 V C -1.307 174.803 176.094 0.026 0.000 1.065 243 V CA -0.388 61.865 62.300 -0.078 0.000 0.894 243 V CB 1.771 33.515 31.823 -0.132 0.000 1.004 243 V HN 0.948 nan 8.190 nan 0.000 0.424 244 F N 5.073 124.919 119.950 -0.172 0.000 2.385 244 F HA 0.621 5.148 4.527 0.000 0.000 0.360 244 F C -0.107 175.549 175.800 -0.239 0.000 1.122 244 F CA -1.171 56.699 58.000 -0.218 0.000 1.090 244 F CB 0.840 39.563 39.000 -0.462 0.000 1.150 244 F HN 0.557 nan 8.300 nan 0.000 0.472 245 C N 6.538 125.477 119.300 -0.600 0.000 2.273 245 C HA 0.492 4.953 4.460 0.001 0.000 0.328 245 C C 1.795 176.291 174.990 -0.824 0.000 1.275 245 C CA 0.195 58.840 59.018 -0.622 0.000 1.704 245 C CB -0.077 27.512 27.740 -0.251 0.000 2.326 245 C HN 1.097 nan 8.230 nan 0.000 0.517 246 G N 3.929 112.250 108.800 -0.798 0.000 2.545 246 G HA2 0.189 4.149 3.960 0.001 0.000 0.222 246 G HA3 0.189 4.149 3.960 0.001 0.000 0.222 246 G C 0.684 175.484 174.900 -0.167 0.000 1.126 246 G CA 1.148 45.907 45.100 -0.568 0.000 0.754 246 G HN 1.148 nan 8.290 nan 0.000 0.583 247 G N -1.811 106.956 108.800 -0.055 0.000 2.696 247 G HA2 0.454 4.414 3.960 0.001 0.000 0.295 247 G HA3 0.454 4.414 3.960 0.001 0.000 0.295 247 G C -0.267 174.681 174.900 0.080 0.000 1.398 247 G CA -0.012 45.159 45.100 0.118 0.000 0.920 247 G HN -0.108 nan 8.290 nan 0.000 0.492 248 D N 0.552 121.001 120.400 0.082 0.000 2.092 248 D HA -0.129 4.511 4.640 0.001 0.000 0.193 248 D C 2.473 178.922 176.300 0.249 0.000 0.994 248 D CA 0.905 54.969 54.000 0.108 0.000 0.828 248 D CB 0.107 40.904 40.800 -0.004 0.000 0.963 248 D HN 0.404 nan 8.370 nan 0.000 0.450 249 I N 0.169 120.863 120.570 0.206 0.000 2.530 249 I HA -0.219 3.952 4.170 0.001 0.000 0.257 249 I C 2.284 178.483 176.117 0.136 0.000 1.179 249 I CA 0.698 62.118 61.300 0.201 0.000 1.440 249 I CB -0.179 37.903 38.000 0.137 0.000 1.087 249 I HN 0.047 nan 8.210 nan 0.000 0.440 250 M N -0.074 119.594 119.600 0.113 0.000 2.287 250 M HA -0.068 4.412 4.480 0.001 0.000 0.266 250 M C 2.552 178.881 176.300 0.049 0.000 1.079 250 M CA 1.340 56.671 55.300 0.052 0.000 1.146 250 M CB -0.163 32.426 32.600 -0.020 0.000 1.374 250 M HN 0.264 nan 8.290 nan 0.000 0.435 251 A N 0.762 123.629 122.820 0.078 0.000 1.908 251 A HA -0.254 4.066 4.320 0.001 0.000 0.218 251 A C 2.145 179.810 177.584 0.135 0.000 1.181 251 A CA 2.058 54.152 52.037 0.094 0.000 0.627 251 A CB -0.872 18.206 19.000 0.129 0.000 0.818 251 A HN 0.663 nan 8.150 nan 0.000 0.445 252 M N -0.166 119.548 119.600 0.191 0.000 2.267 252 M HA -0.078 4.402 4.480 0.001 0.000 0.263 252 M C 1.742 178.018 176.300 -0.041 0.000 1.063 252 M CA 2.045 57.312 55.300 -0.055 0.000 1.090 252 M CB -0.364 31.989 32.600 -0.410 0.000 1.392 252 M HN 0.269 nan 8.290 nan 0.000 0.422 253 G N -0.706 108.112 108.800 0.030 0.000 2.551 253 G HA2 0.164 4.124 3.960 0.001 0.000 0.216 253 G HA3 0.164 4.124 3.960 0.001 0.000 0.216 253 G C 1.437 176.404 174.900 0.111 0.000 1.137 253 G CA 0.543 45.697 45.100 0.091 0.000 0.798 253 G HN 0.618 nan 8.290 nan 0.000 0.536 254 A N 0.722 123.564 122.820 0.036 0.000 1.874 254 A HA 0.193 4.513 4.320 0.001 0.000 0.214 254 A C 2.267 179.842 177.584 -0.015 0.000 1.189 254 A CA 0.949 52.973 52.037 -0.021 0.000 0.615 254 A CB -0.395 18.584 19.000 -0.035 0.000 0.830 254 A HN 0.232 nan 8.150 nan 0.000 0.443 255 L N -0.154 121.079 121.223 0.018 0.000 1.990 255 L HA -0.243 4.097 4.340 0.001 0.000 0.213 255 L C 2.805 179.688 176.870 0.020 0.000 1.072 255 L CA 1.690 56.542 54.840 0.020 0.000 0.755 255 L CB -1.606 40.472 42.059 0.032 0.000 0.889 255 L HN 0.613 nan 8.230 nan 0.000 0.432 256 C N -0.757 118.573 119.300 0.050 0.000 2.359 256 C HA -0.322 4.139 4.460 0.001 0.000 0.279 256 C C 3.022 178.086 174.990 0.124 0.000 1.191 256 C CA 1.380 60.465 59.018 0.110 0.000 1.764 256 C CB -1.252 26.604 27.740 0.193 0.000 2.026 256 C HN 0.652 nan 8.230 nan 0.000 0.442 257 A N 0.357 123.218 122.820 0.069 0.000 1.903 257 A HA -0.089 4.231 4.320 0.001 0.000 0.219 257 A C 2.474 179.981 177.584 -0.128 0.000 1.191 257 A CA 3.217 55.107 52.037 -0.245 0.000 0.638 257 A CB -1.426 17.124 19.000 -0.751 0.000 0.823 257 A HN 1.061 nan 8.150 nan 0.000 0.451 258 A N 0.001 122.764 122.820 -0.095 0.000 1.869 258 A HA -0.322 3.998 4.320 0.001 0.000 0.218 258 A C 2.009 179.576 177.584 -0.029 0.000 1.203 258 A CA 2.274 54.273 52.037 -0.063 0.000 0.638 258 A CB -0.922 18.052 19.000 -0.044 0.000 0.831 258 A HN 0.709 nan 8.150 nan 0.000 0.450 259 D N -0.565 119.832 120.400 -0.005 0.000 2.123 259 D HA -0.192 4.448 4.640 0.001 0.000 0.196 259 D C 1.634 177.943 176.300 0.015 0.000 0.992 259 D CA 1.571 55.577 54.000 0.010 0.000 0.833 259 D CB -0.271 40.541 40.800 0.020 0.000 0.954 259 D HN 0.620 nan 8.370 nan 0.000 0.455 260 E N -0.222 119.995 120.200 0.029 0.000 2.267 260 E HA -0.130 4.220 4.350 0.001 0.000 0.197 260 E C 1.450 178.060 176.600 0.016 0.000 0.998 260 E CA 0.611 57.036 56.400 0.042 0.000 0.830 260 E CB -0.098 29.664 29.700 0.103 0.000 0.751 260 E HN 0.521 nan 8.360 nan 0.000 0.491 261 M N -0.157 119.438 119.600 -0.009 0.000 2.738 261 M HA 0.209 4.689 4.480 0.001 0.000 0.295 261 M C 0.722 177.017 176.300 -0.009 0.000 1.266 261 M CA 0.012 55.303 55.300 -0.015 0.000 0.985 261 M CB 0.825 33.401 32.600 -0.039 0.000 1.365 261 M HN 0.127 nan 8.290 nan 0.000 0.492 262 G N 0.904 109.704 108.800 -0.000 0.000 2.180 262 G HA2 -0.248 3.712 3.960 0.001 0.000 0.263 262 G HA3 -0.248 3.712 3.960 0.001 0.000 0.263 262 G C -0.094 174.806 174.900 -0.000 0.000 0.989 262 G CA 0.034 45.135 45.100 0.002 0.000 0.692 262 G HN 0.371 nan 8.290 nan 0.000 0.526 263 L N -0.263 120.956 121.223 -0.007 0.000 2.418 263 L HA 0.689 5.029 4.340 0.001 0.000 0.265 263 L C 0.703 177.573 176.870 -0.001 0.000 1.143 263 L CA -0.791 54.044 54.840 -0.008 0.000 0.809 263 L CB 1.162 43.208 42.059 -0.022 0.000 1.124 263 L HN 0.059 nan 8.230 nan 0.000 0.456 264 R N 1.508 122.010 120.500 0.004 0.000 2.360 264 R HA 0.499 4.840 4.340 0.001 0.000 0.318 264 R C -1.415 174.893 176.300 0.014 0.000 0.950 264 R CA -0.701 55.406 56.100 0.011 0.000 0.837 264 R CB 1.319 31.628 30.300 0.015 0.000 1.165 264 R HN 0.308 nan 8.270 nan 0.000 0.458 265 V N 6.780 126.705 119.914 0.018 0.000 2.407 265 V HA 0.365 4.485 4.120 0.001 0.000 0.278 265 V C -1.471 174.644 176.094 0.034 0.000 1.037 265 V CA -1.091 61.223 62.300 0.023 0.000 0.900 265 V CB 1.872 33.710 31.823 0.024 0.000 0.983 265 V HN 0.633 nan 8.190 nan 0.000 0.459 266 P HA 0.168 nan 4.420 nan 0.000 0.280 266 P C 0.522 177.849 177.300 0.046 0.000 1.431 266 P CA -0.130 62.996 63.100 0.043 0.000 1.058 266 P CB 0.926 32.663 31.700 0.061 0.000 1.521 267 Q N 0.333 120.155 119.800 0.037 0.000 2.135 267 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 267 Q C 1.533 177.553 176.000 0.034 0.000 0.981 267 Q CA 1.964 57.788 55.803 0.035 0.000 0.856 267 Q CB -0.470 28.283 28.738 0.026 0.000 0.902 267 Q HN 0.276 nan 8.270 nan 0.000 0.425 268 D N -1.052 119.364 120.400 0.025 0.000 2.290 268 D HA 0.053 4.693 4.640 0.001 0.000 0.224 268 D C -0.058 176.251 176.300 0.014 0.000 0.967 268 D CA 0.682 54.693 54.000 0.018 0.000 0.893 268 D CB 0.626 41.430 40.800 0.006 0.000 1.037 268 D HN 0.049 nan 8.370 nan 0.000 0.477 269 V N 0.163 120.078 119.914 0.003 0.000 2.686 269 V HA 0.477 4.597 4.120 0.001 0.000 0.306 269 V C -0.082 176.006 176.094 -0.011 0.000 1.065 269 V CA -0.980 61.307 62.300 -0.020 0.000 0.894 269 V CB 2.079 33.869 31.823 -0.056 0.000 1.004 269 V HN -0.178 nan 8.190 nan 0.000 0.424 270 S N 4.070 119.752 115.700 -0.031 0.000 2.585 270 S HA 0.809 5.279 4.470 0.001 0.000 0.277 270 S C -0.680 173.893 174.600 -0.045 0.000 1.241 270 S CA -0.391 57.795 58.200 -0.025 0.000 1.041 270 S CB 1.322 64.475 63.200 -0.079 0.000 0.987 270 S HN 0.659 nan 8.310 nan 0.000 0.512 271 L N 3.606 124.831 121.223 0.003 0.000 2.455 271 L HA 0.688 5.028 4.340 0.001 0.000 0.264 271 L C -1.265 175.637 176.870 0.053 0.000 0.968 271 L CA -0.603 54.245 54.840 0.012 0.000 0.827 271 L CB 1.482 43.549 42.059 0.013 0.000 1.317 271 L HN 0.751 nan 8.230 nan 0.000 0.407 272 I N 3.132 123.756 120.570 0.090 0.000 2.582 272 I HA 0.786 4.956 4.170 0.001 0.000 0.292 272 I C -0.048 176.169 176.117 0.168 0.000 1.066 272 I CA -0.205 61.171 61.300 0.127 0.000 1.053 272 I CB 2.020 40.121 38.000 0.169 0.000 1.241 272 I HN 0.735 nan 8.210 nan 0.000 0.421 273 G N 4.819 113.685 108.800 0.110 0.000 2.990 273 G HA2 0.512 4.472 3.960 0.001 0.000 0.208 273 G HA3 0.512 4.472 3.960 0.001 0.000 0.208 273 G C -2.139 172.889 174.900 0.213 0.000 1.334 273 G CA -0.293 44.864 45.100 0.095 0.000 1.024 273 G HN 0.509 nan 8.290 nan 0.000 0.574 274 Y N -0.850 119.463 120.300 0.020 0.000 2.436 274 Y HA 0.470 5.020 4.550 0.000 0.000 0.327 274 Y C -0.374 175.503 175.900 -0.038 0.000 1.138 274 Y CA -0.740 57.387 58.100 0.044 0.000 1.042 274 Y CB 2.073 40.600 38.460 0.112 0.000 1.302 274 Y HN 0.653 nan 8.280 nan 0.000 0.439 275 D N 1.504 122.043 120.400 0.231 0.000 1.910 275 D HA -0.163 4.477 4.640 0.001 0.000 0.253 275 D C -0.638 175.700 176.300 0.062 0.000 0.499 275 D CA 1.073 55.151 54.000 0.132 0.000 0.990 275 D CB -0.822 39.994 40.800 0.027 0.000 1.485 275 D HN 0.499 nan 8.370 nan 0.000 0.780 276 N N 0.649 119.360 118.700 0.020 0.000 2.699 276 N HA -0.144 4.596 4.740 0.001 0.000 0.257 276 N C -0.900 174.644 175.510 0.056 0.000 1.077 276 N CA 0.756 53.822 53.050 0.027 0.000 0.702 276 N CB -1.192 37.396 38.487 0.168 0.000 0.886 276 N HN 0.224 nan 8.380 nan 0.000 0.549 277 V N 2.244 122.159 119.914 0.001 0.000 3.096 277 V HA 0.085 4.205 4.120 0.001 0.000 0.306 277 V C 2.184 178.292 176.094 0.023 0.000 1.088 277 V CA -0.007 62.316 62.300 0.038 0.000 1.129 277 V CB 0.890 32.747 31.823 0.055 0.000 1.014 277 V HN 0.478 nan 8.190 nan 0.000 0.486 278 R N 2.269 122.806 120.500 0.061 0.000 2.113 278 R HA -0.157 4.183 4.340 0.001 0.000 0.244 278 R C 1.299 177.659 176.300 0.100 0.000 1.142 278 R CA 2.000 58.142 56.100 0.070 0.000 0.953 278 R CB -0.274 30.074 30.300 0.079 0.000 0.860 278 R HN 0.837 nan 8.270 nan 0.000 0.438 279 N N 0.302 119.094 118.700 0.153 0.000 2.313 279 N HA 0.067 4.807 4.740 0.001 0.000 0.207 279 N C 1.046 176.683 175.510 0.211 0.000 1.141 279 N CA 0.404 53.622 53.050 0.280 0.000 0.830 279 N CB 0.571 39.253 38.487 0.325 0.000 1.008 279 N HN 0.138 nan 8.380 nan 0.000 0.481 280 A N 2.205 124.936 122.820 -0.149 0.000 1.877 280 A HA -0.167 4.153 4.320 0.001 0.000 0.216 280 A C 2.279 179.581 177.584 -0.470 0.000 1.186 280 A CA 0.877 52.475 52.037 -0.733 0.000 0.620 280 A CB -0.491 18.156 19.000 -0.588 0.000 0.822 280 A HN 0.149 nan 8.150 nan 0.000 0.443 281 R N -1.136 119.161 120.500 -0.339 0.000 2.249 281 R HA -0.162 4.179 4.340 0.001 0.000 0.230 281 R C 0.293 176.349 176.300 -0.406 0.000 1.121 281 R CA 1.304 57.144 56.100 -0.432 0.000 0.997 281 R CB -0.357 29.554 30.300 -0.648 0.000 0.867 281 R HN 0.642 nan 8.270 nan 0.000 0.465 282 Y N -1.133 119.244 120.300 0.128 0.000 2.571 282 Y HA 0.205 4.756 4.550 0.000 0.000 0.275 282 Y C -0.004 176.067 175.900 0.286 0.000 1.179 282 Y CA -0.687 57.516 58.100 0.171 0.000 1.242 282 Y CB -0.032 38.505 38.460 0.128 0.000 1.126 282 Y HN -0.205 nan 8.280 nan 0.000 0.524 283 F N 0.516 120.516 119.950 0.083 0.000 2.380 283 F HA 0.324 4.851 4.527 0.000 0.000 0.325 283 F C 0.817 176.648 175.800 0.050 0.000 1.136 283 F CA -1.203 56.835 58.000 0.062 0.000 1.171 283 F CB 0.790 39.809 39.000 0.032 0.000 1.230 283 F HN -0.265 nan 8.300 nan 0.000 0.554 284 T N 3.658 118.323 114.554 0.184 0.000 2.821 284 T HA 0.419 4.769 4.350 0.001 0.000 0.307 284 T C -2.430 172.332 174.700 0.102 0.000 1.034 284 T CA -1.214 60.957 62.100 0.118 0.000 0.953 284 T CB 1.058 69.968 68.868 0.070 0.000 0.968 284 T HN 0.221 nan 8.240 nan 0.000 0.462 285 P HA 0.530 nan 4.420 nan 0.000 0.281 285 P C -0.496 176.870 177.300 0.110 0.000 1.281 285 P CA -0.823 62.334 63.100 0.095 0.000 0.811 285 P CB 0.646 32.385 31.700 0.065 0.000 1.154 286 A N 1.136 123.992 122.820 0.060 0.000 2.553 286 A HA 0.052 4.372 4.320 0.001 0.000 0.258 286 A C 0.305 177.876 177.584 -0.022 0.000 1.069 286 A CA -0.057 51.979 52.037 -0.002 0.000 0.767 286 A CB -1.149 17.815 19.000 -0.059 0.000 0.997 286 A HN 0.522 nan 8.150 nan 0.000 0.512 287 L N 3.942 125.123 121.223 -0.069 0.000 2.562 287 L HA 0.152 4.492 4.340 0.001 0.000 0.271 287 L C 0.720 177.516 176.870 -0.123 0.000 1.167 287 L CA 1.039 55.817 54.840 -0.104 0.000 0.917 287 L CB 0.091 41.996 42.059 -0.258 0.000 1.187 287 L HN 0.673 nan 8.230 nan 0.000 0.482 288 T N 4.430 118.942 114.554 -0.070 0.000 2.814 288 T HA 0.436 4.786 4.350 0.001 0.000 0.297 288 T C 0.123 174.755 174.700 -0.114 0.000 0.956 288 T CA 0.105 62.145 62.100 -0.099 0.000 1.123 288 T CB 0.502 69.336 68.868 -0.057 0.000 0.902 288 T HN 0.829 nan 8.240 nan 0.000 0.528 289 T N 2.508 116.968 114.554 -0.156 0.000 2.711 289 T HA 0.526 4.877 4.350 0.001 0.000 0.302 289 T C -1.526 173.058 174.700 -0.193 0.000 1.373 289 T CA -0.751 61.268 62.100 -0.135 0.000 1.000 289 T CB 0.844 69.643 68.868 -0.115 0.000 1.483 289 T HN 0.306 nan 8.240 nan 0.000 0.499 290 I N 3.368 123.782 120.570 -0.260 0.000 2.315 290 I HA 0.274 4.444 4.170 0.001 0.000 0.291 290 I C 0.436 176.331 176.117 -0.368 0.000 1.006 290 I CA -0.501 60.540 61.300 -0.432 0.000 1.265 290 I CB 0.978 38.464 38.000 -0.857 0.000 1.387 290 I HN 0.685 nan 8.210 nan 0.000 0.475 291 H N 6.877 125.783 119.070 -0.275 0.000 2.620 291 H HA 0.213 4.769 4.556 0.000 0.000 0.313 291 H C -0.725 174.565 175.328 -0.063 0.000 1.075 291 H CA -0.436 55.526 56.048 -0.143 0.000 1.397 291 H CB 1.335 31.041 29.762 -0.094 0.000 1.446 291 H HN 0.579 nan 8.280 nan 0.000 0.493 292 Q N 7.044 126.505 119.800 -0.565 0.000 2.314 292 Q HA 0.309 4.649 4.340 0.001 0.000 0.259 292 Q C -2.589 173.003 176.000 -0.681 0.000 0.951 292 Q CA -2.092 53.496 55.803 -0.358 0.000 0.909 292 Q CB 1.458 30.235 28.738 0.064 0.000 1.236 292 Q HN 0.445 nan 8.270 nan 0.000 0.444 293 P HA 0.009 nan 4.420 nan 0.000 0.266 293 P C -0.731 176.527 177.300 -0.069 0.000 1.419 293 P CA 0.155 63.151 63.100 -0.173 0.000 1.112 293 P CB 0.297 31.996 31.700 -0.002 0.000 1.438 294 K N 1.779 122.150 120.400 -0.049 0.000 2.116 294 K HA -0.085 4.235 4.320 0.001 0.000 0.203 294 K C 0.464 177.044 176.600 -0.033 0.000 1.052 294 K CA 1.214 57.474 56.287 -0.044 0.000 0.952 294 K CB -0.376 32.085 32.500 -0.064 0.000 0.729 294 K HN 0.226 nan 8.250 nan 0.000 0.446 295 D N 2.169 122.570 120.400 0.002 0.000 2.084 295 D HA -0.128 4.512 4.640 0.001 0.000 0.196 295 D C 1.957 178.254 176.300 -0.004 0.000 0.985 295 D CA 1.797 55.795 54.000 -0.003 0.000 0.826 295 D CB -0.261 40.548 40.800 0.016 0.000 0.978 295 D HN 0.123 nan 8.370 nan 0.000 0.456 296 S N 0.402 116.109 115.700 0.012 0.000 2.402 296 S HA -0.180 4.291 4.470 0.001 0.000 0.233 296 S C 1.927 176.523 174.600 -0.006 0.000 1.030 296 S CA 0.551 58.758 58.200 0.010 0.000 1.003 296 S CB -0.452 62.763 63.200 0.024 0.000 0.813 296 S HN 0.188 nan 8.310 nan 0.000 0.477 297 L N 1.589 122.801 121.223 -0.019 0.000 1.988 297 L HA 0.039 4.379 4.340 0.001 0.000 0.207 297 L C 2.678 179.528 176.870 -0.034 0.000 1.071 297 L CA 1.523 56.343 54.840 -0.032 0.000 0.744 297 L CB -1.191 40.843 42.059 -0.043 0.000 0.893 297 L HN 0.400 nan 8.230 nan 0.000 0.433 298 G N -0.620 108.155 108.800 -0.042 0.000 2.586 298 G HA2 -0.411 3.549 3.960 0.001 0.000 0.218 298 G HA3 -0.411 3.549 3.960 0.001 0.000 0.218 298 G C 1.352 176.255 174.900 0.004 0.000 1.216 298 G CA 1.109 46.187 45.100 -0.038 0.000 0.786 298 G HN 0.595 nan 8.290 nan 0.000 0.583 299 E N -0.206 119.995 120.200 0.002 0.000 2.070 299 E HA -0.183 4.167 4.350 0.001 0.000 0.197 299 E C 2.370 179.009 176.600 0.065 0.000 1.004 299 E CA 1.890 58.314 56.400 0.039 0.000 0.805 299 E CB -0.684 29.026 29.700 0.017 0.000 0.744 299 E HN 0.330 nan 8.360 nan 0.000 0.451 300 T N 0.342 114.910 114.554 0.023 0.000 2.849 300 T HA -0.102 4.249 4.350 0.001 0.000 0.270 300 T C 1.698 176.393 174.700 -0.009 0.000 1.066 300 T CA 1.228 63.331 62.100 0.005 0.000 1.130 300 T CB -0.213 68.647 68.868 -0.013 0.000 0.864 300 T HN 0.431 nan 8.240 nan 0.000 0.481 301 A N 0.681 123.499 122.820 -0.004 0.000 1.878 301 A HA 0.148 4.468 4.320 0.001 0.000 0.213 301 A C 1.934 179.504 177.584 -0.023 0.000 1.192 301 A CA 0.691 52.706 52.037 -0.037 0.000 0.619 301 A CB -0.889 18.081 19.000 -0.049 0.000 0.837 301 A HN 0.463 nan 8.150 nan 0.000 0.446 302 F N 1.694 121.575 119.950 -0.115 0.000 2.161 302 F HA -0.207 4.320 4.527 0.000 0.000 0.300 302 F C 1.689 177.407 175.800 -0.137 0.000 1.089 302 F CA 2.006 59.925 58.000 -0.135 0.000 1.282 302 F CB -0.188 38.740 39.000 -0.120 0.000 1.010 302 F HN 0.219 nan 8.300 nan 0.000 0.485 303 N N -0.270 118.433 118.700 0.005 0.000 2.396 303 N HA -0.085 4.655 4.740 0.001 0.000 0.180 303 N C 1.752 177.170 175.510 -0.153 0.000 1.028 303 N CA 1.028 54.030 53.050 -0.080 0.000 0.893 303 N CB -0.256 38.242 38.487 0.020 0.000 0.967 303 N HN 0.373 nan 8.380 nan 0.000 0.440 304 M N -0.519 118.994 119.600 -0.145 0.000 2.134 304 M HA -0.026 4.455 4.480 0.001 0.000 0.262 304 M C 1.668 177.850 176.300 -0.197 0.000 1.076 304 M CA 0.796 56.013 55.300 -0.139 0.000 1.143 304 M CB -0.094 32.437 32.600 -0.116 0.000 1.346 304 M HN 0.079 nan 8.290 nan 0.000 0.421 305 L N 0.520 121.587 121.223 -0.260 0.000 1.997 305 L HA -0.257 4.084 4.340 0.001 0.000 0.216 305 L C 2.128 178.779 176.870 -0.366 0.000 1.074 305 L CA 1.873 56.526 54.840 -0.311 0.000 0.763 305 L CB -1.033 40.799 42.059 -0.378 0.000 0.890 305 L HN 0.225 nan 8.230 nan 0.000 0.434 306 L N -0.103 120.800 121.223 -0.533 0.000 1.978 306 L HA -0.300 4.040 4.340 0.001 0.000 0.218 306 L C 2.390 179.104 176.870 -0.260 0.000 1.075 306 L CA 2.309 56.859 54.840 -0.482 0.000 0.767 306 L CB -1.209 40.537 42.059 -0.522 0.000 0.890 306 L HN 0.593 nan 8.230 nan 0.000 0.434 307 D N -0.657 119.622 120.400 -0.202 0.000 2.205 307 D HA -0.286 4.354 4.640 0.001 0.000 0.190 307 D C 2.317 178.552 176.300 -0.108 0.000 1.002 307 D CA 1.965 55.890 54.000 -0.125 0.000 0.848 307 D CB -0.263 40.476 40.800 -0.102 0.000 0.975 307 D HN 0.191 nan 8.370 nan 0.000 0.449 308 R N -0.634 119.798 120.500 -0.114 0.000 2.119 308 R HA -0.165 4.176 4.340 0.001 0.000 0.246 308 R C 2.696 178.945 176.300 -0.085 0.000 1.146 308 R CA 1.454 57.502 56.100 -0.088 0.000 0.962 308 R CB -0.501 29.742 30.300 -0.095 0.000 0.863 308 R HN 0.376 nan 8.270 nan 0.000 0.442 309 I N -0.634 119.863 120.570 -0.122 0.000 2.090 309 I HA -0.308 3.862 4.170 0.001 0.000 0.236 309 I C 2.465 178.535 176.117 -0.077 0.000 1.064 309 I CA 1.526 62.763 61.300 -0.105 0.000 1.324 309 I CB -0.366 37.543 38.000 -0.152 0.000 1.044 309 I HN 0.093 nan 8.210 nan 0.000 0.399 310 V N 1.294 121.157 119.914 -0.085 0.000 2.221 310 V HA -0.198 3.922 4.120 0.001 0.000 0.242 310 V C 1.605 177.672 176.094 -0.046 0.000 1.041 310 V CA 2.007 64.270 62.300 -0.062 0.000 0.995 310 V CB -0.759 31.032 31.823 -0.055 0.000 0.635 310 V HN 0.488 nan 8.190 nan 0.000 0.448 311 N N 0.637 119.309 118.700 -0.047 0.000 2.617 311 N HA -0.061 4.679 4.740 0.001 0.000 0.198 311 N C 0.709 176.203 175.510 -0.027 0.000 1.317 311 N CA 0.520 53.550 53.050 -0.033 0.000 0.892 311 N CB -0.674 37.793 38.487 -0.033 0.000 1.041 311 N HN 0.634 nan 8.380 nan 0.000 0.450 312 K N 0.697 121.080 120.400 -0.029 0.000 3.100 312 K HA -0.256 4.064 4.320 0.001 0.000 0.261 312 K C 0.277 176.869 176.600 -0.014 0.000 0.920 312 K CA 0.339 56.616 56.287 -0.018 0.000 0.683 312 K CB -0.809 31.688 32.500 -0.006 0.000 1.349 312 K HN 0.456 nan 8.250 nan 0.000 0.473 313 R N 0.491 120.977 120.500 -0.023 0.000 2.694 313 R HA -0.018 4.322 4.340 0.001 0.000 0.268 313 R C 0.801 177.096 176.300 -0.008 0.000 1.061 313 R CA 0.154 56.244 56.100 -0.017 0.000 1.133 313 R CB 0.656 30.940 30.300 -0.027 0.000 1.020 313 R HN 0.102 nan 8.270 nan 0.000 0.475 314 E N 1.294 121.495 120.200 0.002 0.000 2.441 314 E HA 0.059 4.409 4.350 0.001 0.000 0.212 314 E C -0.558 176.054 176.600 0.021 0.000 0.840 314 E CA 0.350 56.759 56.400 0.016 0.000 1.143 314 E CB 0.470 30.184 29.700 0.023 0.000 1.153 314 E HN 0.624 nan 8.360 nan 0.000 0.539 315 E N 1.709 121.917 120.200 0.013 0.000 2.366 315 E HA 0.222 4.572 4.350 0.001 0.000 0.266 315 E C -2.335 174.271 176.600 0.009 0.000 1.051 315 E CA -1.806 54.604 56.400 0.017 0.000 0.884 315 E CB 0.189 29.896 29.700 0.012 0.000 1.006 315 E HN -0.084 nan 8.360 nan 0.000 0.417 316 P HA 0.060 nan 4.420 nan 0.000 0.269 316 P C -1.039 176.259 177.300 -0.003 0.000 1.215 316 P CA -0.096 63.010 63.100 0.009 0.000 0.780 316 P CB 0.540 32.259 31.700 0.032 0.000 0.898 317 Q N 0.549 120.339 119.800 -0.017 0.000 2.340 317 Q HA 0.580 4.921 4.340 0.001 0.000 0.276 317 Q C -1.594 174.391 176.000 -0.024 0.000 1.048 317 Q CA -0.498 55.292 55.803 -0.021 0.000 0.832 317 Q CB 1.591 30.308 28.738 -0.035 0.000 1.373 317 Q HN 0.452 nan 8.270 nan 0.000 0.409 318 S N 3.049 118.740 115.700 -0.015 0.000 2.614 318 S HA 0.741 5.211 4.470 0.001 0.000 0.288 318 S C -0.784 173.805 174.600 -0.018 0.000 1.137 318 S CA -0.692 57.500 58.200 -0.013 0.000 0.992 318 S CB 0.650 63.855 63.200 0.010 0.000 1.026 318 S HN 0.576 nan 8.310 nan 0.000 0.486 319 I N 2.238 122.790 120.570 -0.030 0.000 2.474 319 I HA 0.431 4.602 4.170 0.001 0.000 0.294 319 I C 0.000 176.086 176.117 -0.052 0.000 1.005 319 I CA -0.723 60.556 61.300 -0.035 0.000 1.113 319 I CB 1.943 39.921 38.000 -0.037 0.000 1.289 319 I HN 0.657 nan 8.210 nan 0.000 0.436 320 E N 4.247 124.404 120.200 -0.072 0.000 2.283 320 E HA 0.595 4.945 4.350 0.001 0.000 0.271 320 E C -1.125 175.321 176.600 -0.256 0.000 1.031 320 E CA -0.694 55.616 56.400 -0.150 0.000 0.868 320 E CB 3.016 32.625 29.700 -0.152 0.000 1.094 320 E HN 0.262 nan 8.360 nan 0.000 0.401 321 V N 2.245 121.956 119.914 -0.339 0.000 3.040 321 V HA 0.316 4.437 4.120 0.001 0.000 0.312 321 V C -1.441 174.374 176.094 -0.465 0.000 1.115 321 V CA -0.616 61.501 62.300 -0.305 0.000 0.998 321 V CB 2.061 33.818 31.823 -0.109 0.000 1.042 321 V HN 0.676 nan 8.190 nan 0.000 0.433 322 H N 4.284 123.388 119.070 0.057 0.000 2.529 322 H HA 0.513 5.069 4.556 0.001 0.000 0.348 322 H C -2.578 172.787 175.328 0.062 0.000 1.079 322 H CA -1.718 54.370 56.048 0.067 0.000 1.198 322 H CB 2.036 31.835 29.762 0.062 0.000 1.521 322 H HN 0.516 nan 8.280 nan 0.000 0.514 323 P HA 0.291 nan 4.420 nan 0.000 0.276 323 P C -0.335 177.016 177.300 0.085 0.000 1.244 323 P CA -0.601 62.557 63.100 0.096 0.000 0.801 323 P CB 1.583 33.347 31.700 0.107 0.000 1.006 324 R N 0.612 121.138 120.500 0.044 0.000 2.680 324 R HA 0.610 4.950 4.340 0.001 0.000 0.269 324 R C -1.374 174.898 176.300 -0.047 0.000 1.026 324 R CA -1.195 54.918 56.100 0.022 0.000 0.889 324 R CB 0.591 30.929 30.300 0.063 0.000 1.241 324 R HN 0.300 nan 8.270 nan 0.000 0.463 325 L N 2.474 123.644 121.223 -0.088 0.000 2.426 325 L HA 0.386 4.726 4.340 0.001 0.000 0.271 325 L C -0.790 175.986 176.870 -0.157 0.000 1.169 325 L CA -0.076 54.665 54.840 -0.164 0.000 0.836 325 L CB 0.717 42.647 42.059 -0.214 0.000 1.112 325 L HN 0.570 nan 8.230 nan 0.000 0.465 326 I N 4.877 125.331 120.570 -0.193 0.000 2.420 326 I HA 0.258 4.428 4.170 0.001 0.000 0.282 326 I C -0.229 175.768 176.117 -0.200 0.000 1.019 326 I CA -0.339 60.860 61.300 -0.168 0.000 1.130 326 I CB 1.336 39.247 38.000 -0.147 0.000 1.262 326 I HN 0.692 nan 8.210 nan 0.000 0.454 327 E N 5.222 125.319 120.200 -0.172 0.000 2.166 327 E HA 0.213 4.563 4.350 0.001 0.000 0.279 327 E C 0.069 176.622 176.600 -0.079 0.000 1.095 327 E CA -0.038 56.279 56.400 -0.138 0.000 0.888 327 E CB 1.221 30.892 29.700 -0.049 0.000 1.041 327 E HN 0.415 nan 8.360 nan 0.000 0.414 328 R N 1.808 122.267 120.500 -0.070 0.000 2.647 328 R HA 0.383 4.723 4.340 0.001 0.000 0.124 328 R C 0.298 176.596 176.300 -0.004 0.000 1.294 328 R CA -0.124 55.945 56.100 -0.053 0.000 1.060 328 R CB 0.623 30.873 30.300 -0.084 0.000 1.282 328 R HN 0.321 nan 8.270 nan 0.000 0.430 329 R N -0.066 120.435 120.500 0.003 0.000 2.662 329 R HA 0.228 4.568 4.340 0.001 0.000 0.396 329 R C 0.138 176.465 176.300 0.046 0.000 1.096 329 R CA 0.330 56.448 56.100 0.030 0.000 1.081 329 R CB 1.034 31.348 30.300 0.024 0.000 1.382 329 R HN 0.446 nan 8.270 nan 0.000 0.580 330 S N -1.179 114.552 115.700 0.051 0.000 2.539 330 S HA 0.190 4.660 4.470 0.001 0.000 0.221 330 S C 0.507 175.155 174.600 0.080 0.000 0.987 330 S CA -0.309 57.927 58.200 0.061 0.000 0.929 330 S CB 0.599 63.832 63.200 0.056 0.000 0.832 330 S HN -0.020 nan 8.310 nan 0.000 0.492 331 V N 1.730 121.714 119.914 0.118 0.000 2.604 331 V HA 0.845 4.965 4.120 0.001 0.000 0.305 331 V C 0.036 176.219 176.094 0.148 0.000 1.043 331 V CA -0.518 61.876 62.300 0.158 0.000 0.888 331 V CB 1.364 33.358 31.823 0.285 0.000 0.995 331 V HN 0.544 nan 8.190 nan 0.000 0.429 332 A N 2.971 125.888 122.820 0.162 0.000 2.330 332 A HA 0.712 5.033 4.320 0.001 0.000 0.329 332 A C -0.404 177.260 177.584 0.132 0.000 1.135 332 A CA -0.712 51.401 52.037 0.126 0.000 0.817 332 A CB 0.769 19.832 19.000 0.105 0.000 1.269 332 A HN 0.750 nan 8.150 nan 0.000 0.469 333 D N 0.105 120.518 120.400 0.022 0.000 2.390 333 D HA 0.378 5.018 4.640 0.001 0.000 0.236 333 D C 0.585 176.771 176.300 -0.190 0.000 1.189 333 D CA 1.173 55.128 54.000 -0.075 0.000 0.887 333 D CB 1.022 41.785 40.800 -0.061 0.000 1.198 333 D HN 0.687 nan 8.370 nan 0.000 0.444 334 G N 0.306 108.865 108.800 -0.401 0.000 2.597 334 G HA2 0.382 4.342 3.960 0.001 0.000 0.317 334 G HA3 0.382 4.342 3.960 0.001 0.000 0.317 334 G C -1.900 172.893 174.900 -0.178 0.000 1.230 334 G CA -1.032 43.744 45.100 -0.540 0.000 0.996 334 G HN 0.176 nan 8.290 nan 0.000 0.490 335 P HA -0.071 nan 4.420 nan 0.000 0.218 335 P C 0.764 177.877 177.300 -0.312 0.000 1.146 335 P CA 1.183 64.156 63.100 -0.212 0.000 0.813 335 P CB 0.050 31.566 31.700 -0.306 0.000 0.778 336 F N -2.058 117.868 119.950 -0.039 0.000 2.664 336 F HA 0.288 4.815 4.527 0.001 0.000 0.303 336 F C 2.221 178.094 175.800 0.122 0.000 1.092 336 F CA -0.352 57.675 58.000 0.045 0.000 1.305 336 F CB -0.449 38.523 39.000 -0.046 0.000 1.054 336 F HN -0.237 nan 8.300 nan 0.000 0.565 337 R N 1.087 121.683 120.500 0.159 0.000 2.094 337 R HA -0.196 4.144 4.340 0.001 0.000 0.239 337 R C 1.414 177.757 176.300 0.071 0.000 1.137 337 R CA 2.322 58.464 56.100 0.069 0.000 0.943 337 R CB -0.381 29.906 30.300 -0.023 0.000 0.850 337 R HN 0.190 nan 8.270 nan 0.000 0.433 338 D N -0.427 119.997 120.400 0.039 0.000 2.263 338 D HA -0.165 4.475 4.640 0.001 0.000 0.208 338 D C 0.204 176.408 176.300 -0.161 0.000 0.971 338 D CA 1.091 55.020 54.000 -0.118 0.000 0.867 338 D CB -0.104 40.531 40.800 -0.276 0.000 0.929 338 D HN 0.342 nan 8.370 nan 0.000 0.492 339 Y N 1.163 121.474 120.300 0.019 0.000 2.826 339 Y HA 0.328 4.878 4.550 0.000 0.000 0.371 339 Y C 0.796 176.727 175.900 0.052 0.000 1.252 339 Y CA -0.104 58.024 58.100 0.046 0.000 1.813 339 Y CB -0.289 38.228 38.460 0.094 0.000 1.913 339 Y HN -0.281 nan 8.280 nan 0.000 0.447 340 R N 0.000 120.565 120.500 0.108 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.145 56.100 0.075 0.000 0.921 340 R CB 0.000 30.332 30.300 0.053 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535