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 3ect_1_A DATA FIRST_RESID 6 DATA SEQUENCE LEKXLKGXHX XXASAEIEAL RSQAGRLKLE INQSLDEAER YALQRELFGH DATA SEQUENCE LGHKSCVQPP FHCEFGKTIR IGDHTFINXN VVXLDGAPIT IGDHVLIGPS DATA SEQUENCE TQFYTASHSL DYRRRQAWET ICKPIVIEDD VWIGGNVVIN QGVTIGARSV DATA SEQUENCE VAANSVVNQD VPPDTLVGGT PARILRSLKD 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.822 176.870 -0.081 0.000 1.165 6 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 6 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 7 E N 1.606 121.776 120.200 -0.049 0.000 2.190 7 E HA 0.162 4.512 4.350 0.000 0.000 0.191 7 E C 0.397 176.982 176.600 -0.024 0.000 0.978 7 E CA 0.474 56.853 56.400 -0.034 0.000 0.839 7 E CB 0.140 29.827 29.700 -0.022 0.000 0.787 7 E HN 0.607 nan 8.360 nan 0.000 0.473 11 K N 2.625 123.017 120.400 -0.014 0.000 2.551 11 K HA 0.399 4.719 4.320 0.000 0.000 0.204 11 K C 0.904 177.508 176.600 0.006 0.000 1.033 11 K CA 0.835 57.121 56.287 -0.002 0.000 1.187 11 K CB 0.242 32.742 32.500 0.000 0.000 0.900 11 K HN 0.384 nan 8.250 nan 0.000 0.499 19 S N -0.471 115.241 115.700 0.019 0.000 2.634 19 S HA 0.656 5.127 4.470 0.000 0.000 0.261 19 S C 1.659 176.272 174.600 0.022 0.000 1.271 19 S CA 0.560 58.764 58.200 0.006 0.000 0.985 19 S CB 1.189 64.385 63.200 -0.006 0.000 0.968 19 S HN 1.425 nan 8.310 nan 0.000 0.568 20 A N 1.332 124.160 122.820 0.013 0.000 1.835 20 A HA 0.071 4.392 4.320 0.000 0.000 0.213 20 A C 1.960 179.562 177.584 0.029 0.000 1.210 20 A CA 1.507 53.555 52.037 0.018 0.000 0.605 20 A CB -1.449 17.557 19.000 0.009 0.000 0.860 20 A HN 0.954 nan 8.150 nan 0.000 0.447 21 E N -0.244 119.969 120.200 0.022 0.000 2.055 21 E HA -0.256 4.095 4.350 0.000 0.000 0.209 21 E C 1.843 178.477 176.600 0.056 0.000 1.036 21 E CA 1.954 58.371 56.400 0.028 0.000 0.849 21 E CB -0.407 29.299 29.700 0.010 0.000 0.767 21 E HN 0.632 nan 8.360 nan 0.000 0.461 22 I N 0.982 121.588 120.570 0.060 0.000 2.151 22 I HA -0.320 3.850 4.170 0.000 0.000 0.243 22 I C 2.243 178.481 176.117 0.201 0.000 1.080 22 I CA 1.461 62.841 61.300 0.133 0.000 1.339 22 I CB -0.335 37.725 38.000 0.101 0.000 1.039 22 I HN 0.167 nan 8.210 nan 0.000 0.409 23 E N 0.620 120.895 120.200 0.125 0.000 2.274 23 E HA -0.122 4.228 4.350 0.000 0.000 0.194 23 E C 2.288 178.936 176.600 0.080 0.000 0.996 23 E CA 0.971 57.432 56.400 0.102 0.000 0.840 23 E CB -0.070 29.670 29.700 0.068 0.000 0.772 23 E HN 0.558 nan 8.360 nan 0.000 0.491 24 A N 1.416 124.281 122.820 0.075 0.000 1.872 24 A HA -0.114 4.206 4.320 0.000 0.000 0.214 24 A C 2.167 179.798 177.584 0.077 0.000 1.187 24 A CA 0.729 52.803 52.037 0.060 0.000 0.614 24 A CB -0.497 18.531 19.000 0.046 0.000 0.826 24 A HN 0.223 nan 8.150 nan 0.000 0.442 25 L N 0.132 121.425 121.223 0.118 0.000 2.083 25 L HA -0.111 4.229 4.340 0.000 0.000 0.209 25 L C 2.471 179.446 176.870 0.174 0.000 1.083 25 L CA 2.442 57.377 54.840 0.158 0.000 0.752 25 L CB -0.462 41.720 42.059 0.205 0.000 0.899 25 L HN 0.490 nan 8.230 nan 0.000 0.433 26 R N -1.426 119.182 120.500 0.180 0.000 2.115 26 R HA -0.116 4.224 4.340 0.000 0.000 0.230 26 R C 2.236 178.520 176.300 -0.027 0.000 1.111 26 R CA 1.600 57.689 56.100 -0.018 0.000 0.976 26 R CB -0.312 29.950 30.300 -0.063 0.000 0.870 26 R HN 0.385 nan 8.270 nan 0.000 0.445 27 S N 0.030 115.741 115.700 0.018 0.000 2.425 27 S HA -0.088 4.382 4.470 0.000 0.000 0.225 27 S C 1.696 176.299 174.600 0.005 0.000 1.024 27 S CA 0.629 58.832 58.200 0.006 0.000 0.951 27 S CB -0.014 63.196 63.200 0.017 0.000 0.796 27 S HN 0.473 nan 8.310 nan 0.000 0.498 28 Q N 0.822 120.632 119.800 0.018 0.000 2.096 28 Q HA -0.131 4.210 4.340 0.000 0.000 0.204 28 Q C 2.081 178.079 176.000 -0.003 0.000 0.982 28 Q CA 1.601 57.411 55.803 0.011 0.000 0.850 28 Q CB -0.335 28.417 28.738 0.024 0.000 0.901 28 Q HN 0.569 nan 8.270 nan 0.000 0.422 29 A N 0.442 123.262 122.820 -0.001 0.000 1.930 29 A HA -0.057 4.263 4.320 0.000 0.000 0.217 29 A C 2.284 179.852 177.584 -0.026 0.000 1.175 29 A CA 1.432 53.460 52.037 -0.015 0.000 0.627 29 A CB -1.189 17.802 19.000 -0.013 0.000 0.815 29 A HN 0.602 nan 8.150 nan 0.000 0.443 30 G N -0.429 108.353 108.800 -0.030 0.000 2.446 30 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 30 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 30 G C 1.774 176.666 174.900 -0.013 0.000 1.168 30 G CA 0.951 46.038 45.100 -0.022 0.000 0.771 30 G HN 0.519 nan 8.290 nan 0.000 0.551 31 R N -0.330 120.161 120.500 -0.015 0.000 2.097 31 R HA -0.017 4.324 4.340 0.000 0.000 0.236 31 R C 2.724 179.009 176.300 -0.026 0.000 1.135 31 R CA 1.450 57.541 56.100 -0.016 0.000 0.934 31 R CB -0.656 29.635 30.300 -0.014 0.000 0.846 31 R HN 0.353 nan 8.270 nan 0.000 0.431 32 L N 0.505 121.704 121.223 -0.039 0.000 2.093 32 L HA -0.172 4.169 4.340 0.000 0.000 0.208 32 L C 2.584 179.410 176.870 -0.073 0.000 1.085 32 L CA 1.283 56.084 54.840 -0.066 0.000 0.755 32 L CB -0.326 41.677 42.059 -0.093 0.000 0.904 32 L HN 0.173 nan 8.230 nan 0.000 0.435 33 K N 0.341 120.711 120.400 -0.049 0.000 1.991 33 K HA -0.237 4.083 4.320 0.000 0.000 0.212 33 K C 2.127 178.715 176.600 -0.021 0.000 1.049 33 K CA 1.609 57.881 56.287 -0.025 0.000 0.932 33 K CB -0.295 32.214 32.500 0.014 0.000 0.717 33 K HN 0.111 nan 8.250 nan 0.000 0.441 34 L N 1.048 122.268 121.223 -0.006 0.000 2.127 34 L HA -0.247 4.093 4.340 0.000 0.000 0.211 34 L C 2.188 179.051 176.870 -0.011 0.000 1.089 34 L CA 1.632 56.473 54.840 0.001 0.000 0.757 34 L CB -0.111 41.950 42.059 0.004 0.000 0.899 34 L HN 0.278 nan 8.230 nan 0.000 0.434 35 E N -0.430 119.755 120.200 -0.025 0.000 2.076 35 E HA -0.170 4.180 4.350 0.000 0.000 0.190 35 E C 2.171 178.749 176.600 -0.037 0.000 0.979 35 E CA 1.078 57.461 56.400 -0.029 0.000 0.807 35 E CB -0.009 29.669 29.700 -0.036 0.000 0.761 35 E HN 0.549 nan 8.360 nan 0.000 0.454 36 I N 1.454 121.990 120.570 -0.056 0.000 2.163 36 I HA -0.267 3.903 4.170 0.000 0.000 0.240 36 I C 1.807 177.898 176.117 -0.042 0.000 1.081 36 I CA 0.813 62.072 61.300 -0.068 0.000 1.353 36 I CB -0.288 37.642 38.000 -0.117 0.000 1.054 36 I HN 0.088 nan 8.210 nan 0.000 0.407 37 N N 0.608 119.288 118.700 -0.034 0.000 2.364 37 N HA -0.192 4.548 4.740 0.000 0.000 0.183 37 N C 1.675 177.181 175.510 -0.006 0.000 1.022 37 N CA 1.068 54.105 53.050 -0.022 0.000 0.883 37 N CB -0.228 38.243 38.487 -0.026 0.000 0.965 37 N HN 0.529 nan 8.380 nan 0.000 0.438 38 Q N -0.331 119.465 119.800 -0.007 0.000 2.408 38 Q HA 0.138 4.478 4.340 0.000 0.000 0.205 38 Q C 0.106 176.105 176.000 -0.002 0.000 0.919 38 Q CA -0.121 55.681 55.803 -0.001 0.000 0.932 38 Q CB 0.392 29.130 28.738 0.000 0.000 1.058 38 Q HN 0.062 nan 8.270 nan 0.000 0.517 39 S N 0.402 116.097 115.700 -0.008 0.000 2.498 39 S HA 0.094 4.564 4.470 0.000 0.000 0.281 39 S C 0.682 175.283 174.600 0.001 0.000 1.265 39 S CA -0.232 57.965 58.200 -0.006 0.000 1.071 39 S CB 0.307 63.499 63.200 -0.013 0.000 0.894 39 S HN 0.342 nan 8.310 nan 0.000 0.491 40 L N 3.530 124.756 121.223 0.004 0.000 2.611 40 L HA 0.311 4.652 4.340 0.000 0.000 0.229 40 L C 0.510 177.385 176.870 0.009 0.000 1.137 40 L CA 0.111 54.955 54.840 0.008 0.000 0.901 40 L CB 0.041 42.105 42.059 0.008 0.000 1.098 40 L HN 0.559 nan 8.230 nan 0.000 0.456 41 D N 0.279 120.683 120.400 0.008 0.000 2.440 41 D HA 0.076 4.716 4.640 0.000 0.000 0.239 41 D C 0.869 177.179 176.300 0.016 0.000 1.084 41 D CA -0.146 53.860 54.000 0.009 0.000 0.843 41 D CB 1.522 42.326 40.800 0.006 0.000 1.097 41 D HN 0.008 nan 8.370 nan 0.000 0.531 42 E N 2.161 122.372 120.200 0.018 0.000 2.086 42 E HA -0.250 4.101 4.350 0.000 0.000 0.200 42 E C 1.533 178.160 176.600 0.044 0.000 1.012 42 E CA 1.331 57.748 56.400 0.029 0.000 0.812 42 E CB 0.157 29.867 29.700 0.017 0.000 0.743 42 E HN 0.586 nan 8.360 nan 0.000 0.453 43 A N 1.094 123.928 122.820 0.024 0.000 1.930 43 A HA -0.182 4.138 4.320 0.000 0.000 0.217 43 A C 2.053 179.676 177.584 0.065 0.000 1.175 43 A CA 1.344 53.399 52.037 0.030 0.000 0.627 43 A CB -0.315 18.685 19.000 0.000 0.000 0.815 43 A HN 0.205 nan 8.150 nan 0.000 0.443 44 E N -0.398 119.824 120.200 0.037 0.000 2.152 44 E HA -0.126 4.224 4.350 0.000 0.000 0.192 44 E C 2.253 178.861 176.600 0.013 0.000 0.983 44 E CA 0.389 56.803 56.400 0.023 0.000 0.818 44 E CB -0.060 29.645 29.700 0.007 0.000 0.758 44 E HN 0.534 nan 8.360 nan 0.000 0.467 45 R N -0.405 120.106 120.500 0.018 0.000 2.062 45 R HA -0.159 4.182 4.340 0.000 0.000 0.231 45 R C 2.358 178.646 176.300 -0.020 0.000 1.136 45 R CA 1.495 57.586 56.100 -0.014 0.000 0.948 45 R CB -0.639 29.659 30.300 -0.004 0.000 0.845 45 R HN 0.273 nan 8.270 nan 0.000 0.430 46 Y N 1.400 121.658 120.300 -0.070 0.000 2.114 46 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 46 Y C 2.281 178.137 175.900 -0.073 0.000 1.165 46 Y CA 1.713 59.772 58.100 -0.068 0.000 1.148 46 Y CB -0.325 38.105 38.460 -0.049 0.000 0.972 46 Y HN 0.128 nan 8.280 nan 0.000 0.504 47 A N 0.302 123.196 122.820 0.124 0.000 1.851 47 A HA -0.227 4.093 4.320 0.000 0.000 0.216 47 A C 2.267 179.804 177.584 -0.080 0.000 1.195 47 A CA 2.101 54.159 52.037 0.036 0.000 0.622 47 A CB -1.310 17.719 19.000 0.049 0.000 0.831 47 A HN 0.547 nan 8.150 nan 0.000 0.444 48 L N -0.714 120.455 121.223 -0.091 0.000 2.079 48 L HA -0.299 4.042 4.340 0.000 0.000 0.210 48 L C 2.937 179.657 176.870 -0.250 0.000 1.081 48 L CA 1.830 56.587 54.840 -0.138 0.000 0.752 48 L CB -0.556 41.433 42.059 -0.117 0.000 0.896 48 L HN 0.514 nan 8.230 nan 0.000 0.433 49 Q N -0.684 118.914 119.800 -0.337 0.000 2.124 49 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 49 Q C 2.272 177.963 176.000 -0.516 0.000 0.977 49 Q CA 1.227 56.672 55.803 -0.597 0.000 0.850 49 Q CB -0.131 28.283 28.738 -0.541 0.000 0.901 49 Q HN 0.301 nan 8.270 nan 0.000 0.429 50 R N 0.685 120.972 120.500 -0.356 0.000 2.237 50 R HA -0.110 4.231 4.340 0.000 0.000 0.219 50 R C 1.653 177.871 176.300 -0.138 0.000 1.080 50 R CA 0.949 56.909 56.100 -0.233 0.000 0.995 50 R CB 0.154 30.323 30.300 -0.219 0.000 0.875 50 R HN 0.259 nan 8.270 nan 0.000 0.462 51 E N -0.913 119.189 120.200 -0.164 0.000 2.340 51 E HA -0.067 4.283 4.350 0.000 0.000 0.194 51 E C 1.363 177.890 176.600 -0.121 0.000 0.996 51 E CA 0.130 56.466 56.400 -0.107 0.000 0.869 51 E CB 0.241 29.886 29.700 -0.093 0.000 0.835 51 E HN 0.168 nan 8.360 nan 0.000 0.493 52 L N 0.215 121.290 121.223 -0.247 0.000 2.102 52 L HA 0.140 4.480 4.340 0.000 0.000 0.202 52 L C 0.191 176.983 176.870 -0.131 0.000 1.076 52 L CA 1.103 55.780 54.840 -0.272 0.000 0.761 52 L CB -0.149 41.584 42.059 -0.542 0.000 0.921 52 L HN -0.113 nan 8.230 nan 0.000 0.444 53 F N -0.133 119.770 119.950 -0.079 0.000 2.380 53 F HA 0.400 4.928 4.527 0.002 0.000 0.325 53 F C 1.815 177.599 175.800 -0.027 0.000 1.136 53 F CA -0.581 57.378 58.000 -0.067 0.000 1.171 53 F CB -0.029 38.879 39.000 -0.153 0.000 1.230 53 F HN 0.004 nan 8.300 nan 0.000 0.554 54 G N -0.311 108.631 108.800 0.238 0.000 2.446 54 G HA2 -0.186 3.775 3.960 0.000 0.000 0.217 54 G HA3 -0.186 3.775 3.960 0.000 0.000 0.217 54 G C -0.276 174.732 174.900 0.180 0.000 1.168 54 G CA 1.314 46.504 45.100 0.150 0.000 0.771 54 G HN 0.716 nan 8.290 nan 0.000 0.551 55 H N -2.477 116.614 119.070 0.034 0.000 3.086 55 H HA 0.539 5.095 4.556 0.001 0.000 0.353 55 H C -2.089 173.207 175.328 -0.054 0.000 1.134 55 H CA -0.951 55.094 56.048 -0.004 0.000 1.248 55 H CB 1.693 31.445 29.762 -0.018 0.000 1.878 55 H HN 0.144 nan 8.280 nan 0.000 0.527 56 L N 4.953 125.859 121.223 -0.528 0.000 2.406 56 L HA 0.695 5.036 4.340 0.000 0.000 0.270 56 L C 0.096 176.637 176.870 -0.548 0.000 0.982 56 L CA 0.150 54.714 54.840 -0.460 0.000 0.843 56 L CB 1.261 43.138 42.059 -0.303 0.000 1.225 56 L HN 0.869 nan 8.230 nan 0.000 0.412 57 G N 2.645 111.195 108.800 -0.417 0.000 2.683 57 G HA2 0.081 4.041 3.960 0.000 0.000 0.260 57 G HA3 0.081 4.041 3.960 0.000 0.000 0.260 57 G C -0.569 174.345 174.900 0.022 0.000 1.238 57 G CA -0.369 44.612 45.100 -0.197 0.000 0.934 57 G HN 0.868 nan 8.290 nan 0.000 0.534 58 H N -0.316 118.707 119.070 -0.080 0.000 2.683 58 H HA 0.119 4.675 4.556 0.000 0.000 0.339 58 H C 0.520 175.673 175.328 -0.291 0.000 1.081 58 H CA 0.331 56.310 56.048 -0.114 0.000 1.432 58 H CB 0.432 30.124 29.762 -0.116 0.000 1.462 58 H HN 0.494 nan 8.280 nan 0.000 0.557 59 K N 1.517 121.496 120.400 -0.701 0.000 3.274 59 K HA -0.170 4.150 4.320 0.000 0.000 0.300 59 K C -0.502 175.938 176.600 -0.266 0.000 1.230 59 K CA 0.959 56.893 56.287 -0.589 0.000 0.884 59 K CB -1.240 30.769 32.500 -0.818 0.000 1.242 59 K HN 0.474 nan 8.250 nan 0.000 0.467 60 S N -0.775 114.871 115.700 -0.090 0.000 2.654 60 S HA 0.643 5.114 4.470 0.000 0.000 0.283 60 S C -0.696 173.980 174.600 0.128 0.000 1.180 60 S CA -0.406 57.801 58.200 0.012 0.000 1.021 60 S CB 1.835 65.017 63.200 -0.029 0.000 1.018 60 S HN 0.390 nan 8.310 nan 0.000 0.532 61 C N 3.208 122.556 119.300 0.080 0.000 2.642 61 C HA 0.706 5.167 4.460 0.000 0.000 0.344 61 C C -1.442 173.473 174.990 -0.125 0.000 1.110 61 C CA -0.365 58.703 59.018 0.083 0.000 1.298 61 C CB -0.190 27.684 27.740 0.223 0.000 1.827 61 C HN 0.587 nan 8.230 nan 0.000 0.467 62 V N 7.404 127.237 119.914 -0.135 0.000 2.378 62 V HA 0.437 4.558 4.120 0.000 0.000 0.288 62 V C -0.443 175.546 176.094 -0.175 0.000 1.016 62 V CA -0.278 61.873 62.300 -0.248 0.000 0.840 62 V CB 1.473 33.127 31.823 -0.280 0.000 0.994 62 V HN 0.838 nan 8.190 nan 0.000 0.431 63 Q N 6.498 126.174 119.800 -0.206 0.000 2.286 63 Q HA 0.361 4.701 4.340 0.000 0.000 0.257 63 Q C -2.292 173.700 176.000 -0.012 0.000 0.941 63 Q CA -1.700 54.057 55.803 -0.077 0.000 0.912 63 Q CB 1.683 30.382 28.738 -0.064 0.000 1.192 63 Q HN 0.457 nan 8.270 nan 0.000 0.410 64 P HA 0.282 nan 4.420 nan 0.000 0.276 64 P C -2.443 174.869 177.300 0.020 0.000 1.252 64 P CA -1.413 61.694 63.100 0.012 0.000 0.802 64 P CB -0.052 31.647 31.700 -0.002 0.000 1.035 65 P HA 0.297 nan 4.420 nan 0.000 0.279 65 P C -1.229 175.985 177.300 -0.144 0.000 1.239 65 P CA -0.008 63.038 63.100 -0.090 0.000 0.789 65 P CB 0.404 32.066 31.700 -0.064 0.000 0.933 66 F N 3.101 122.803 119.950 -0.414 0.000 2.520 66 F HA 0.431 4.958 4.527 0.000 0.000 0.322 66 F C -0.669 174.806 175.800 -0.543 0.000 1.103 66 F CA -0.570 57.223 58.000 -0.345 0.000 0.926 66 F CB 1.564 40.483 39.000 -0.135 0.000 1.154 66 F HN 0.293 nan 8.300 nan 0.000 0.453 67 H N 5.264 123.863 119.070 -0.784 0.000 2.529 67 H HA 0.619 5.175 4.556 0.000 0.000 0.348 67 H C -0.544 174.406 175.328 -0.630 0.000 1.079 67 H CA -0.550 55.189 56.048 -0.515 0.000 1.198 67 H CB 1.416 31.021 29.762 -0.262 0.000 1.521 67 H HN 0.983 nan 8.280 nan 0.000 0.514 68 C N 0.512 119.703 119.300 -0.182 0.000 3.336 68 C HA 0.381 4.841 4.460 0.000 0.000 0.339 68 C C 1.230 176.183 174.990 -0.061 0.000 1.468 68 C CA -0.722 58.251 59.018 -0.075 0.000 1.287 68 C CB 2.154 29.942 27.740 0.080 0.000 1.682 68 C HN 0.913 nan 8.230 nan 0.000 0.451 69 E N -0.725 119.410 120.200 -0.109 0.000 2.110 69 E HA 0.216 4.566 4.350 0.000 0.000 0.193 69 E C 1.035 177.315 176.600 -0.534 0.000 0.950 69 E CA 0.867 57.026 56.400 -0.402 0.000 0.840 69 E CB 0.083 29.420 29.700 -0.605 0.000 0.809 69 E HN 0.735 nan 8.360 nan 0.000 0.465 70 F N -1.059 118.941 119.950 0.085 0.000 2.553 70 F HA 0.340 4.867 4.527 0.001 0.000 0.282 70 F C 1.819 177.677 175.800 0.097 0.000 1.089 70 F CA 0.649 58.696 58.000 0.079 0.000 1.411 70 F CB 0.444 39.486 39.000 0.069 0.000 1.125 70 F HN 0.283 nan 8.300 nan 0.000 0.610 71 G N 0.343 109.326 108.800 0.304 0.000 2.990 71 G HA2 -0.348 3.612 3.960 0.000 0.000 0.225 71 G HA3 -0.348 3.612 3.960 0.000 0.000 0.225 71 G C 1.483 176.559 174.900 0.295 0.000 1.304 71 G CA 0.614 45.894 45.100 0.300 0.000 0.816 71 G HN 0.127 nan 8.290 nan 0.000 0.528 72 K N 1.625 122.160 120.400 0.224 0.000 2.439 72 K HA 0.059 4.379 4.320 0.000 0.000 0.197 72 K C 2.505 179.186 176.600 0.135 0.000 1.041 72 K CA 1.746 58.131 56.287 0.162 0.000 0.970 72 K CB -0.572 31.997 32.500 0.115 0.000 0.773 72 K HN 0.782 nan 8.250 nan 0.000 0.479 73 T N -1.731 112.913 114.554 0.150 0.000 3.129 73 T HA 0.206 4.556 4.350 0.000 0.000 0.251 73 T C 0.923 175.674 174.700 0.084 0.000 1.117 73 T CA -0.100 62.059 62.100 0.098 0.000 1.034 73 T CB -0.121 68.802 68.868 0.091 0.000 0.968 73 T HN -0.077 nan 8.240 nan 0.000 0.526 74 I N 2.021 122.652 120.570 0.103 0.000 2.321 74 I HA 0.394 4.564 4.170 0.000 0.000 0.291 74 I C 0.102 176.176 176.117 -0.072 0.000 0.998 74 I CA -0.793 60.502 61.300 -0.010 0.000 1.227 74 I CB 1.133 39.103 38.000 -0.051 0.000 1.368 74 I HN -0.105 nan 8.210 nan 0.000 0.466 75 R N 7.053 127.504 120.500 -0.083 0.000 2.393 75 R HA 0.676 5.016 4.340 0.000 0.000 0.315 75 R C -1.094 175.149 176.300 -0.096 0.000 0.952 75 R CA -0.638 55.441 56.100 -0.035 0.000 0.842 75 R CB 1.937 32.252 30.300 0.025 0.000 1.163 75 R HN 0.534 nan 8.270 nan 0.000 0.450 76 I N 1.961 122.451 120.570 -0.134 0.000 2.406 76 I HA 0.334 4.504 4.170 0.000 0.000 0.290 76 I C 1.031 177.130 176.117 -0.030 0.000 0.999 76 I CA -0.561 60.636 61.300 -0.172 0.000 1.124 76 I CB 2.037 39.801 38.000 -0.393 0.000 1.289 76 I HN 0.696 nan 8.210 nan 0.000 0.441 77 G N 4.587 113.395 108.800 0.013 0.000 2.481 77 G HA2 0.132 4.093 3.960 0.000 0.000 0.251 77 G HA3 0.132 4.093 3.960 0.000 0.000 0.251 77 G C -0.470 174.428 174.900 -0.003 0.000 1.492 77 G CA -0.262 44.877 45.100 0.065 0.000 1.060 77 G HN 0.533 nan 8.290 nan 0.000 0.553 78 D N -0.469 119.927 120.400 -0.006 0.000 2.181 78 D HA 0.307 4.948 4.640 0.000 0.000 0.248 78 D C -0.018 176.177 176.300 -0.176 0.000 1.020 78 D CA -0.295 53.636 54.000 -0.116 0.000 0.891 78 D CB 0.696 41.469 40.800 -0.044 0.000 1.187 78 D HN 0.531 nan 8.370 nan 0.000 0.443 79 H N -0.921 118.031 119.070 -0.198 0.000 2.741 79 H HA -0.158 4.399 4.556 0.001 0.000 0.305 79 H C 0.202 175.459 175.328 -0.118 0.000 1.169 79 H CA 1.067 56.982 56.048 -0.221 0.000 1.144 79 H CB -2.035 27.468 29.762 -0.431 0.000 1.397 79 H HN 0.410 nan 8.280 nan 0.000 0.409 80 T N -2.048 112.518 114.554 0.020 0.000 2.895 80 T HA 0.570 4.921 4.350 0.000 0.000 0.283 80 T C -0.378 174.403 174.700 0.134 0.000 1.014 80 T CA -0.961 61.187 62.100 0.080 0.000 1.037 80 T CB 2.412 71.304 68.868 0.039 0.000 1.006 80 T HN 0.254 nan 8.240 nan 0.000 0.468 81 F N 3.187 123.143 119.950 0.011 0.000 2.493 81 F HA 0.714 5.241 4.527 0.000 0.000 0.329 81 F C -1.293 174.524 175.800 0.028 0.000 1.126 81 F CA -1.462 56.544 58.000 0.010 0.000 0.937 81 F CB 1.142 40.148 39.000 0.011 0.000 1.146 81 F HN 0.581 nan 8.300 nan 0.000 0.442 82 I N 6.061 126.205 120.570 -0.710 0.000 2.382 82 I HA 0.254 4.425 4.170 0.000 0.000 0.286 82 I C -0.075 175.554 176.117 -0.814 0.000 1.002 82 I CA -0.561 60.426 61.300 -0.521 0.000 1.135 82 I CB 1.519 39.355 38.000 -0.273 0.000 1.288 82 I HN 0.682 nan 8.210 nan 0.000 0.448 86 V N 1.003 120.966 119.914 0.083 0.000 2.614 86 V HA 0.432 4.552 4.120 0.000 0.000 0.291 86 V C 0.689 176.706 176.094 -0.128 0.000 1.049 86 V CA -0.204 62.131 62.300 0.058 0.000 1.038 86 V CB 1.408 33.327 31.823 0.161 0.000 0.980 86 V HN -0.063 nan 8.190 nan 0.000 0.481 90 D N 0.810 121.361 120.400 0.252 0.000 3.133 90 D HA 0.185 4.826 4.640 0.000 0.000 0.288 90 D C 1.189 177.702 176.300 0.355 0.000 1.346 90 D CA -0.219 53.945 54.000 0.273 0.000 0.934 90 D CB 1.082 42.039 40.800 0.262 0.000 1.042 90 D HN 0.520 nan 8.370 nan 0.000 0.506 91 G N -0.321 108.644 108.800 0.275 0.000 2.511 91 G HA2 0.264 4.224 3.960 0.000 0.000 0.217 91 G HA3 0.264 4.224 3.960 0.000 0.000 0.217 91 G C 0.593 175.488 174.900 -0.009 0.000 1.133 91 G CA 0.377 45.534 45.100 0.095 0.000 0.792 91 G HN 0.611 nan 8.290 nan 0.000 0.539 92 A N -0.142 122.709 122.820 0.052 0.000 2.354 92 A HA 0.789 5.109 4.320 0.000 0.000 0.321 92 A C -2.748 174.867 177.584 0.052 0.000 1.125 92 A CA -1.650 50.406 52.037 0.031 0.000 0.799 92 A CB 1.244 20.269 19.000 0.041 0.000 1.293 92 A HN 0.006 nan 8.150 nan 0.000 0.452 93 P HA 0.159 nan 4.420 nan 0.000 0.264 93 P C -0.931 176.403 177.300 0.057 0.000 1.183 93 P CA 0.801 63.926 63.100 0.041 0.000 0.763 93 P CB 0.202 31.918 31.700 0.026 0.000 0.807 94 I N 2.640 123.240 120.570 0.049 0.000 2.382 94 I HA 0.208 4.379 4.170 0.000 0.000 0.286 94 I C -0.040 176.079 176.117 0.002 0.000 1.002 94 I CA -0.180 61.146 61.300 0.044 0.000 1.135 94 I CB 1.513 39.517 38.000 0.007 0.000 1.288 94 I HN 0.124 nan 8.210 nan 0.000 0.448 95 T N 7.303 121.872 114.554 0.026 0.000 2.772 95 T HA 0.599 4.949 4.350 0.000 0.000 0.288 95 T C -0.173 174.539 174.700 0.020 0.000 0.994 95 T CA -0.292 61.814 62.100 0.009 0.000 0.951 95 T CB 0.893 69.773 68.868 0.019 0.000 0.933 95 T HN 0.253 nan 8.240 nan 0.000 0.447 96 I N 2.679 123.241 120.570 -0.014 0.000 2.389 96 I HA 0.486 4.656 4.170 0.000 0.000 0.288 96 I C 1.169 177.295 176.117 0.016 0.000 0.999 96 I CA -0.788 60.513 61.300 0.002 0.000 1.129 96 I CB 1.625 39.586 38.000 -0.064 0.000 1.288 96 I HN 0.711 nan 8.210 nan 0.000 0.444 97 G N 4.807 113.637 108.800 0.050 0.000 2.514 97 G HA2 0.162 4.123 3.960 0.000 0.000 0.245 97 G HA3 0.162 4.123 3.960 0.000 0.000 0.245 97 G C -0.395 174.545 174.900 0.067 0.000 1.488 97 G CA -0.333 44.805 45.100 0.062 0.000 1.063 97 G HN 0.541 nan 8.290 nan 0.000 0.557 98 D N -1.205 119.250 120.400 0.092 0.000 2.229 98 D HA 0.344 4.984 4.640 0.000 0.000 0.249 98 D C -0.052 176.339 176.300 0.153 0.000 1.027 98 D CA -0.293 53.753 54.000 0.077 0.000 0.923 98 D CB 0.769 41.627 40.800 0.097 0.000 1.174 98 D HN 0.583 nan 8.370 nan 0.000 0.443 99 H N -1.801 117.351 119.070 0.136 0.000 2.776 99 H HA -0.139 4.417 4.556 0.001 0.000 0.300 99 H C -0.412 174.979 175.328 0.106 0.000 1.161 99 H CA 0.030 56.144 56.048 0.109 0.000 1.147 99 H CB -1.335 28.464 29.762 0.063 0.000 1.366 99 H HN 0.016 nan 8.280 nan 0.000 0.397 100 V N 1.245 121.270 119.914 0.184 0.000 2.509 100 V HA 0.277 4.397 4.120 0.000 0.000 0.284 100 V C 0.732 176.949 176.094 0.204 0.000 1.047 100 V CA -0.387 62.024 62.300 0.184 0.000 0.952 100 V CB 1.657 33.567 31.823 0.146 0.000 0.988 100 V HN 0.199 nan 8.190 nan 0.000 0.469 101 L N 5.922 127.294 121.223 0.248 0.000 2.333 101 L HA 0.611 4.951 4.340 0.000 0.000 0.280 101 L C -0.739 176.354 176.870 0.371 0.000 1.004 101 L CA -0.268 54.747 54.840 0.291 0.000 0.820 101 L CB 1.766 43.912 42.059 0.145 0.000 1.247 101 L HN 0.484 nan 8.230 nan 0.000 0.416 102 I N 2.389 123.145 120.570 0.310 0.000 2.389 102 I HA 0.416 4.587 4.170 0.000 0.000 0.288 102 I C 0.774 177.055 176.117 0.273 0.000 0.999 102 I CA -0.246 61.225 61.300 0.286 0.000 1.129 102 I CB 1.893 40.026 38.000 0.221 0.000 1.288 102 I HN 0.612 nan 8.210 nan 0.000 0.444 103 G N 6.394 115.376 108.800 0.304 0.000 2.599 103 G HA2 0.469 4.429 3.960 0.000 0.000 0.264 103 G HA3 0.469 4.429 3.960 0.000 0.000 0.264 103 G C -2.718 172.295 174.900 0.189 0.000 1.200 103 G CA -1.072 44.194 45.100 0.276 0.000 0.896 103 G HN 0.280 nan 8.290 nan 0.000 0.536 104 P HA 0.184 nan 4.420 nan 0.000 0.272 104 P C 0.313 177.678 177.300 0.109 0.000 1.230 104 P CA 0.089 63.266 63.100 0.127 0.000 0.788 104 P CB 0.851 32.624 31.700 0.121 0.000 0.949 105 S N -2.587 113.172 115.700 0.099 0.000 3.445 105 S HA -0.158 4.313 4.470 0.000 0.000 0.319 105 S C 0.484 175.129 174.600 0.074 0.000 1.209 105 S CA 1.315 59.565 58.200 0.083 0.000 0.934 105 S CB -2.782 60.459 63.200 0.068 0.000 0.999 105 S HN 0.663 nan 8.310 nan 0.000 0.582 106 T N 3.151 117.765 114.554 0.101 0.000 2.898 106 T HA 0.354 4.705 4.350 0.000 0.000 0.301 106 T C 0.241 175.000 174.700 0.099 0.000 1.049 106 T CA -0.122 62.030 62.100 0.087 0.000 1.095 106 T CB 0.552 69.509 68.868 0.149 0.000 0.976 106 T HN 0.206 nan 8.240 nan 0.000 0.539 107 Q N 1.863 121.628 119.800 -0.059 0.000 2.330 107 Q HA 0.403 4.743 4.340 0.000 0.000 0.269 107 Q C -1.305 174.493 176.000 -0.337 0.000 1.022 107 Q CA -0.304 55.390 55.803 -0.181 0.000 0.796 107 Q CB 2.067 30.491 28.738 -0.524 0.000 1.271 107 Q HN 0.627 nan 8.270 nan 0.000 0.450 108 F N 2.392 122.154 119.950 -0.315 0.000 2.402 108 F HA 0.352 4.880 4.527 0.001 0.000 0.355 108 F C -0.589 175.179 175.800 -0.054 0.000 1.123 108 F CA -0.921 56.957 58.000 -0.202 0.000 1.021 108 F CB 1.047 40.022 39.000 -0.041 0.000 1.160 108 F HN 0.369 nan 8.300 nan 0.000 0.451 109 Y N 2.263 122.636 120.300 0.122 0.000 2.587 109 Y HA 0.217 4.767 4.550 0.000 0.000 0.328 109 Y C 1.221 177.164 175.900 0.072 0.000 0.980 109 Y CA -1.335 56.814 58.100 0.080 0.000 1.272 109 Y CB 0.848 39.329 38.460 0.034 0.000 1.094 109 Y HN 0.535 nan 8.280 nan 0.000 0.503 110 T N 1.647 116.355 114.554 0.257 0.000 2.904 110 T HA 0.072 4.422 4.350 0.000 0.000 0.267 110 T C 1.010 175.773 174.700 0.104 0.000 1.059 110 T CA 1.052 63.250 62.100 0.163 0.000 1.137 110 T CB -0.004 68.961 68.868 0.162 0.000 0.879 110 T HN 0.620 nan 8.240 nan 0.000 0.467 111 A N 0.968 123.842 122.820 0.090 0.000 2.302 111 A HA 0.704 5.024 4.320 0.000 0.000 0.285 111 A C 0.390 177.912 177.584 -0.103 0.000 1.105 111 A CA -0.334 51.688 52.037 -0.025 0.000 0.816 111 A CB 0.694 19.669 19.000 -0.042 0.000 1.067 111 A HN 0.427 nan 8.150 nan 0.000 0.489 112 S N 0.655 116.211 115.700 -0.239 0.000 2.703 112 S HA 0.708 5.178 4.470 0.000 0.000 0.273 112 S C -0.905 173.398 174.600 -0.494 0.000 1.178 112 S CA -0.742 57.278 58.200 -0.300 0.000 0.838 112 S CB 0.559 63.720 63.200 -0.066 0.000 1.178 112 S HN 0.913 nan 8.310 nan 0.000 0.494 113 H N -0.086 118.998 119.070 0.024 0.000 2.908 113 H HA 0.744 5.300 4.556 0.000 0.000 0.350 113 H C -0.467 174.876 175.328 0.026 0.000 1.217 113 H CA -0.506 55.561 56.048 0.032 0.000 1.168 113 H CB 1.627 31.408 29.762 0.031 0.000 1.891 113 H HN 0.683 nan 8.280 nan 0.000 0.566 114 S N 0.388 116.189 115.700 0.168 0.000 2.565 114 S HA 0.098 4.568 4.470 0.000 0.000 0.276 114 S C 1.432 176.087 174.600 0.092 0.000 1.326 114 S CA -0.595 57.660 58.200 0.092 0.000 1.045 114 S CB 0.212 63.448 63.200 0.059 0.000 0.918 114 S HN 0.566 nan 8.310 nan 0.000 0.505 115 L N 2.315 123.578 121.223 0.067 0.000 2.043 115 L HA -0.101 4.239 4.340 0.000 0.000 0.212 115 L C 1.120 178.040 176.870 0.083 0.000 1.075 115 L CA 1.257 56.137 54.840 0.067 0.000 0.752 115 L CB -0.597 41.493 42.059 0.052 0.000 0.891 115 L HN 0.704 nan 8.230 nan 0.000 0.432 116 D N -0.895 119.542 120.400 0.063 0.000 2.390 116 D HA -0.065 4.575 4.640 0.000 0.000 0.249 116 D C 1.012 177.338 176.300 0.043 0.000 1.144 116 D CA -0.178 53.856 54.000 0.057 0.000 0.880 116 D CB 0.737 41.531 40.800 -0.010 0.000 1.182 116 D HN 0.209 nan 8.370 nan 0.000 0.451 117 Y N 2.934 123.246 120.300 0.020 0.000 2.373 117 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 117 Y C 1.581 177.500 175.900 0.031 0.000 1.129 117 Y CA 0.560 58.673 58.100 0.021 0.000 1.226 117 Y CB -0.226 38.242 38.460 0.013 0.000 1.000 117 Y HN 0.279 nan 8.280 nan 0.000 0.549 118 R N 0.201 120.272 120.500 -0.716 0.000 2.148 118 R HA 0.033 4.373 4.340 0.000 0.000 0.223 118 R C 1.707 177.897 176.300 -0.182 0.000 1.088 118 R CA 0.846 56.654 56.100 -0.487 0.000 0.985 118 R CB -0.241 29.760 30.300 -0.498 0.000 0.880 118 R HN 0.085 nan 8.270 nan 0.000 0.451 119 R N 0.503 120.929 120.500 -0.122 0.000 2.325 119 R HA 0.154 4.494 4.340 0.000 0.000 0.214 119 R C 0.778 177.101 176.300 0.038 0.000 0.961 119 R CA 0.576 56.656 56.100 -0.033 0.000 1.086 119 R CB 0.153 30.439 30.300 -0.023 0.000 1.037 119 R HN 0.091 nan 8.270 nan 0.000 0.493 120 R N -1.661 118.868 120.500 0.049 0.000 2.521 120 R HA 0.141 4.481 4.340 0.000 0.000 0.289 120 R C 0.872 177.284 176.300 0.187 0.000 0.936 120 R CA -0.129 56.041 56.100 0.116 0.000 1.089 120 R CB 0.589 30.932 30.300 0.073 0.000 1.348 120 R HN 0.208 nan 8.270 nan 0.000 0.536 121 Q N 0.308 120.184 119.800 0.126 0.000 2.291 121 Q HA 0.002 4.343 4.340 0.000 0.000 0.205 121 Q C 1.425 177.458 176.000 0.054 0.000 0.970 121 Q CA 1.400 57.280 55.803 0.128 0.000 0.876 121 Q CB 0.230 29.000 28.738 0.053 0.000 0.935 121 Q HN 0.196 nan 8.270 nan 0.000 0.455 122 A N -0.770 122.074 122.820 0.040 0.000 2.345 122 A HA 0.060 4.380 4.320 0.000 0.000 0.225 122 A C -0.518 177.098 177.584 0.054 0.000 1.243 122 A CA -0.438 51.548 52.037 -0.085 0.000 0.875 122 A CB -0.170 18.819 19.000 -0.018 0.000 0.929 122 A HN 0.451 nan 8.150 nan 0.000 0.502 123 W N 0.662 121.994 121.300 0.053 0.000 4.435 123 W HA -0.158 4.502 4.660 0.000 0.000 0.351 123 W C -0.207 176.427 176.519 0.192 0.000 1.319 123 W CA 0.326 57.715 57.345 0.074 0.000 0.791 123 W CB -2.878 26.616 29.460 0.056 0.000 2.419 123 W HN 0.714 nan 8.180 nan 0.000 1.406 124 E N 0.196 120.641 120.200 0.408 0.000 2.366 124 E HA 0.310 4.661 4.350 0.000 0.000 0.266 124 E C 0.469 177.316 176.600 0.412 0.000 1.015 124 E CA 0.274 56.925 56.400 0.419 0.000 0.906 124 E CB 0.858 30.803 29.700 0.407 0.000 0.979 124 E HN 0.031 nan 8.360 nan 0.000 0.443 125 T N 4.015 118.743 114.554 0.290 0.000 2.824 125 T HA 0.520 4.870 4.350 0.000 0.000 0.280 125 T C 0.205 174.935 174.700 0.050 0.000 0.995 125 T CA -0.531 61.594 62.100 0.042 0.000 1.009 125 T CB 0.950 69.849 68.868 0.052 0.000 0.955 125 T HN 0.414 nan 8.240 nan 0.000 0.452 126 I N 1.749 122.289 120.570 -0.050 0.000 2.460 126 I HA 0.486 4.657 4.170 0.000 0.000 0.298 126 I C -0.707 175.396 176.117 -0.023 0.000 0.989 126 I CA -0.328 60.967 61.300 -0.008 0.000 1.173 126 I CB 0.948 38.943 38.000 -0.008 0.000 1.338 126 I HN 0.682 nan 8.210 nan 0.000 0.456 127 C N 5.474 124.780 119.300 0.009 0.000 2.455 127 C HA 0.595 5.056 4.460 0.000 0.000 0.320 127 C C -0.555 174.449 174.990 0.024 0.000 1.226 127 C CA -0.934 58.096 59.018 0.020 0.000 1.569 127 C CB 1.101 28.859 27.740 0.029 0.000 2.200 127 C HN 0.651 nan 8.230 nan 0.000 0.491 128 K N 3.351 123.772 120.400 0.034 0.000 2.468 128 K HA 0.530 4.850 4.320 0.000 0.000 0.252 128 K C -2.738 173.892 176.600 0.051 0.000 0.932 128 K CA -1.181 55.127 56.287 0.034 0.000 0.794 128 K CB 2.471 34.987 32.500 0.028 0.000 1.241 128 K HN 0.390 nan 8.250 nan 0.000 0.428 129 P HA 0.193 nan 4.420 nan 0.000 0.272 129 P C -0.658 176.685 177.300 0.071 0.000 1.230 129 P CA -0.116 63.020 63.100 0.060 0.000 0.788 129 P CB 0.848 32.574 31.700 0.044 0.000 0.949 130 I N 0.580 121.210 120.570 0.100 0.000 2.509 130 I HA 0.354 4.525 4.170 0.000 0.000 0.293 130 I C -0.450 175.738 176.117 0.119 0.000 1.020 130 I CA -1.092 60.281 61.300 0.123 0.000 1.088 130 I CB 2.253 40.383 38.000 0.217 0.000 1.267 130 I HN -0.024 nan 8.210 nan 0.000 0.430 131 V N 7.090 127.063 119.914 0.099 0.000 2.531 131 V HA 0.469 4.589 4.120 0.000 0.000 0.301 131 V C -0.376 175.777 176.094 0.099 0.000 1.034 131 V CA -0.453 61.899 62.300 0.086 0.000 0.865 131 V CB 2.048 33.905 31.823 0.055 0.000 0.995 131 V HN 0.460 nan 8.190 nan 0.000 0.424 132 I N 4.030 124.670 120.570 0.117 0.000 2.354 132 I HA 0.387 4.557 4.170 0.000 0.000 0.286 132 I C 0.586 176.758 176.117 0.092 0.000 1.007 132 I CA -0.138 61.234 61.300 0.119 0.000 1.167 132 I CB 1.389 39.501 38.000 0.186 0.000 1.320 132 I HN 0.640 nan 8.210 nan 0.000 0.458 133 E N 3.938 124.185 120.200 0.079 0.000 2.482 133 E HA 0.104 4.454 4.350 0.000 0.000 0.254 133 E C -0.605 176.049 176.600 0.091 0.000 1.323 133 E CA -0.668 55.776 56.400 0.073 0.000 0.987 133 E CB 0.581 30.316 29.700 0.059 0.000 1.060 133 E HN 0.409 nan 8.360 nan 0.000 0.553 134 D N 1.394 121.849 120.400 0.091 0.000 2.423 134 D HA -0.026 4.614 4.640 0.000 0.000 0.238 134 D C -0.220 176.156 176.300 0.126 0.000 1.142 134 D CA 0.667 54.738 54.000 0.119 0.000 0.884 134 D CB 0.288 41.158 40.800 0.117 0.000 1.199 134 D HN 0.355 nan 8.370 nan 0.000 0.438 135 D N -0.400 120.097 120.400 0.163 0.000 2.981 135 D HA -0.156 4.484 4.640 0.000 0.000 0.223 135 D C -0.564 175.827 176.300 0.150 0.000 1.151 135 D CA 0.401 54.489 54.000 0.146 0.000 0.827 135 D CB -1.003 39.847 40.800 0.083 0.000 1.101 135 D HN 0.067 nan 8.370 nan 0.000 0.426 136 V N 0.528 120.544 119.914 0.170 0.000 2.567 136 V HA 0.379 4.499 4.120 0.000 0.000 0.289 136 V C 0.151 176.419 176.094 0.290 0.000 1.049 136 V CA -0.550 61.862 62.300 0.187 0.000 0.969 136 V CB 1.741 33.651 31.823 0.145 0.000 0.995 136 V HN 0.237 nan 8.190 nan 0.000 0.471 137 W N 7.131 128.469 121.300 0.063 0.000 2.361 137 W HA 0.643 5.303 4.660 0.000 0.000 0.314 137 W C -1.011 175.544 176.519 0.060 0.000 1.041 137 W CA -1.786 55.601 57.345 0.070 0.000 1.241 137 W CB 0.757 30.252 29.460 0.057 0.000 1.279 137 W HN 0.371 nan 8.180 nan 0.000 0.436 138 I N 6.586 127.348 120.570 0.320 0.000 2.321 138 I HA 0.402 4.572 4.170 0.000 0.000 0.291 138 I C 1.274 177.410 176.117 0.031 0.000 0.998 138 I CA -0.545 60.780 61.300 0.042 0.000 1.227 138 I CB 0.998 39.062 38.000 0.106 0.000 1.368 138 I HN 0.596 nan 8.210 nan 0.000 0.466 139 G N 4.024 112.683 108.800 -0.235 0.000 2.634 139 G HA2 0.414 4.374 3.960 0.000 0.000 0.255 139 G HA3 0.414 4.374 3.960 0.000 0.000 0.255 139 G C 0.323 175.253 174.900 0.050 0.000 1.205 139 G CA -0.392 44.636 45.100 -0.120 0.000 0.884 139 G HN 0.748 nan 8.290 nan 0.000 0.549 140 G N -1.422 107.444 108.800 0.111 0.000 2.594 140 G HA2 0.270 4.230 3.960 0.000 0.000 0.243 140 G HA3 0.270 4.230 3.960 0.000 0.000 0.243 140 G C 0.690 175.614 174.900 0.041 0.000 1.229 140 G CA 0.385 45.546 45.100 0.102 0.000 0.843 140 G HN 1.056 nan 8.290 nan 0.000 0.578 141 N N -1.499 117.225 118.700 0.039 0.000 2.753 141 N HA -0.206 4.534 4.740 0.000 0.000 0.251 141 N C 0.232 175.721 175.510 -0.034 0.000 1.097 141 N CA 0.349 53.404 53.050 0.009 0.000 0.786 141 N CB -0.564 37.930 38.487 0.012 0.000 1.137 141 N HN 0.302 nan 8.380 nan 0.000 0.566 142 V N 1.368 121.245 119.914 -0.061 0.000 2.686 142 V HA 0.273 4.393 4.120 0.000 0.000 0.295 142 V C 0.772 176.750 176.094 -0.193 0.000 1.055 142 V CA -0.166 62.059 62.300 -0.125 0.000 1.050 142 V CB 1.782 33.516 31.823 -0.148 0.000 0.984 142 V HN -0.026 nan 8.190 nan 0.000 0.482 143 V N 5.869 125.653 119.914 -0.218 0.000 2.483 143 V HA 0.493 4.613 4.120 0.000 0.000 0.295 143 V C -0.212 175.660 176.094 -0.371 0.000 1.035 143 V CA -0.388 61.710 62.300 -0.336 0.000 0.896 143 V CB 1.638 33.317 31.823 -0.239 0.000 0.986 143 V HN 0.648 nan 8.190 nan 0.000 0.447 144 I N 5.019 125.273 120.570 -0.526 0.000 2.410 144 I HA 0.398 4.568 4.170 0.000 0.000 0.286 144 I C 0.276 176.217 176.117 -0.294 0.000 1.009 144 I CA -0.180 60.856 61.300 -0.439 0.000 1.111 144 I CB 1.329 38.905 38.000 -0.706 0.000 1.262 144 I HN 0.575 nan 8.210 nan 0.000 0.443 145 N N 4.733 123.353 118.700 -0.133 0.000 2.405 145 N HA 0.293 5.033 4.740 0.000 0.000 0.269 145 N C -0.310 175.211 175.510 0.018 0.000 1.249 145 N CA -0.634 52.416 53.050 -0.001 0.000 0.974 145 N CB 0.575 39.086 38.487 0.040 0.000 1.204 145 N HN 0.538 nan 8.380 nan 0.000 0.565 146 Q N -0.469 119.368 119.800 0.061 0.000 2.414 146 Q HA 0.106 4.446 4.340 0.000 0.000 0.288 146 Q C 0.868 176.887 176.000 0.032 0.000 1.086 146 Q CA 0.838 56.675 55.803 0.055 0.000 0.943 146 Q CB 0.090 28.855 28.738 0.046 0.000 1.282 146 Q HN 0.929 nan 8.270 nan 0.000 0.438 147 G N 0.454 109.276 108.800 0.036 0.000 2.196 147 G HA2 -0.283 3.678 3.960 0.000 0.000 0.268 147 G HA3 -0.283 3.678 3.960 0.000 0.000 0.268 147 G C 0.157 175.068 174.900 0.018 0.000 0.975 147 G CA 0.230 45.345 45.100 0.026 0.000 0.648 147 G HN 0.443 nan 8.290 nan 0.000 0.538 148 V N 1.383 121.304 119.914 0.013 0.000 2.530 148 V HA 0.524 4.645 4.120 0.000 0.000 0.282 148 V C 0.766 176.867 176.094 0.013 0.000 1.048 148 V CA 0.475 62.774 62.300 -0.002 0.000 0.997 148 V CB 1.545 33.347 31.823 -0.036 0.000 0.987 148 V HN 0.284 nan 8.190 nan 0.000 0.477 149 T N 6.530 121.090 114.554 0.010 0.000 2.794 149 T HA 0.582 4.932 4.350 0.000 0.000 0.280 149 T C -0.184 174.522 174.700 0.010 0.000 0.987 149 T CA -0.198 61.914 62.100 0.020 0.000 0.993 149 T CB 0.862 69.742 68.868 0.021 0.000 0.939 149 T HN 0.376 nan 8.240 nan 0.000 0.449 150 I N 2.980 123.562 120.570 0.020 0.000 2.312 150 I HA 0.383 4.553 4.170 0.000 0.000 0.290 150 I C 1.219 177.354 176.117 0.031 0.000 1.008 150 I CA -0.768 60.541 61.300 0.015 0.000 1.226 150 I CB 1.088 39.094 38.000 0.010 0.000 1.371 150 I HN 0.672 nan 8.210 nan 0.000 0.468 151 G N 4.343 113.157 108.800 0.024 0.000 2.606 151 G HA2 0.439 4.399 3.960 0.000 0.000 0.252 151 G HA3 0.439 4.399 3.960 0.000 0.000 0.252 151 G C 0.203 175.127 174.900 0.040 0.000 1.206 151 G CA -0.411 44.707 45.100 0.030 0.000 0.861 151 G HN 0.786 nan 8.290 nan 0.000 0.561 152 A N 0.375 123.221 122.820 0.044 0.000 2.498 152 A HA 0.447 4.767 4.320 0.000 0.000 0.239 152 A C 1.275 178.891 177.584 0.054 0.000 1.068 152 A CA 0.452 52.522 52.037 0.055 0.000 0.766 152 A CB -0.139 18.891 19.000 0.051 0.000 1.003 152 A HN 1.102 nan 8.150 nan 0.000 0.497 153 R N 0.036 120.577 120.500 0.069 0.000 3.878 153 R HA -0.131 4.210 4.340 0.000 0.000 0.330 153 R C 0.041 176.384 176.300 0.072 0.000 1.186 153 R CA 0.846 56.989 56.100 0.071 0.000 0.885 153 R CB -2.558 27.771 30.300 0.049 0.000 1.377 153 R HN 0.608 nan 8.270 nan 0.000 0.523 154 S N -0.221 115.521 115.700 0.068 0.000 2.687 154 S HA 0.651 5.121 4.470 0.000 0.000 0.283 154 S C 0.183 174.814 174.600 0.052 0.000 1.170 154 S CA -0.683 57.544 58.200 0.045 0.000 1.008 154 S CB 2.414 65.626 63.200 0.020 0.000 1.026 154 S HN 0.098 nan 8.310 nan 0.000 0.541 155 V N 2.023 121.932 119.914 -0.009 0.000 2.588 155 V HA 0.462 4.582 4.120 0.000 0.000 0.304 155 V C -0.815 175.164 176.094 -0.191 0.000 1.042 155 V CA -0.670 61.570 62.300 -0.101 0.000 0.877 155 V CB 1.873 33.630 31.823 -0.109 0.000 0.996 155 V HN 0.640 nan 8.190 nan 0.000 0.425 156 V N 3.999 123.747 119.914 -0.277 0.000 2.334 156 V HA 0.662 4.782 4.120 0.000 0.000 0.281 156 V C 0.640 176.512 176.094 -0.369 0.000 1.016 156 V CA -0.628 61.518 62.300 -0.257 0.000 0.832 156 V CB 1.491 33.202 31.823 -0.186 0.000 0.999 156 V HN 1.021 nan 8.190 nan 0.000 0.439 157 A N 4.313 126.948 122.820 -0.309 0.000 2.483 157 A HA 0.663 4.983 4.320 0.000 0.000 0.238 157 A C 0.985 178.438 177.584 -0.218 0.000 1.070 157 A CA 0.362 52.216 52.037 -0.304 0.000 0.770 157 A CB 0.216 19.095 19.000 -0.201 0.000 1.008 157 A HN 1.541 nan 8.150 nan 0.000 0.497 158 A N 1.617 124.327 122.820 -0.183 0.000 2.609 158 A HA 0.253 4.573 4.320 0.000 0.000 0.232 158 A C 1.076 178.614 177.584 -0.076 0.000 1.041 158 A CA 1.159 53.141 52.037 -0.093 0.000 0.753 158 A CB -0.730 18.249 19.000 -0.035 0.000 0.966 158 A HN 1.959 nan 8.150 nan 0.000 0.510 159 N N -0.610 118.055 118.700 -0.059 0.000 2.936 159 N HA -0.178 4.562 4.740 0.000 0.000 0.236 159 N C 0.118 175.589 175.510 -0.064 0.000 0.930 159 N CA 1.236 54.256 53.050 -0.050 0.000 0.966 159 N CB -1.471 36.998 38.487 -0.031 0.000 1.090 159 N HN 0.766 nan 8.380 nan 0.000 0.592 160 S N -0.518 115.129 115.700 -0.088 0.000 2.584 160 S HA 0.390 4.860 4.470 0.000 0.000 0.270 160 S C 0.179 174.722 174.600 -0.096 0.000 1.346 160 S CA -0.335 57.811 58.200 -0.090 0.000 1.018 160 S CB 1.928 65.063 63.200 -0.109 0.000 0.899 160 S HN 0.162 nan 8.310 nan 0.000 0.542 161 V N 2.537 122.402 119.914 -0.082 0.000 2.378 161 V HA 0.300 4.421 4.120 0.000 0.000 0.288 161 V C -0.473 175.569 176.094 -0.087 0.000 1.016 161 V CA -0.677 61.571 62.300 -0.086 0.000 0.840 161 V CB 1.522 33.316 31.823 -0.050 0.000 0.994 161 V HN 0.681 nan 8.190 nan 0.000 0.431 162 V N 5.162 125.005 119.914 -0.117 0.000 2.348 162 V HA 0.297 4.417 4.120 0.000 0.000 0.270 162 V C 0.690 176.737 176.094 -0.079 0.000 1.037 162 V CA -0.188 62.051 62.300 -0.102 0.000 0.872 162 V CB 0.804 32.550 31.823 -0.130 0.000 1.002 162 V HN 0.935 nan 8.190 nan 0.000 0.464 163 N N 2.147 120.818 118.700 -0.049 0.000 2.414 163 N HA 0.089 4.830 4.740 0.000 0.000 0.177 163 N C 0.399 175.895 175.510 -0.023 0.000 1.062 163 N CA 0.049 53.082 53.050 -0.029 0.000 0.890 163 N CB 0.439 38.917 38.487 -0.015 0.000 1.070 163 N HN 0.587 nan 8.380 nan 0.000 0.454 164 Q N 0.492 120.276 119.800 -0.027 0.000 2.445 164 Q HA 0.259 4.599 4.340 0.000 0.000 0.281 164 Q C -1.140 174.847 176.000 -0.023 0.000 1.101 164 Q CA -0.592 55.200 55.803 -0.019 0.000 0.833 164 Q CB 0.898 29.627 28.738 -0.015 0.000 1.416 164 Q HN 0.060 nan 8.270 nan 0.000 0.451 165 D N 0.667 121.059 120.400 -0.014 0.000 2.443 165 D HA 0.124 4.764 4.640 0.000 0.000 0.239 165 D C -0.439 175.852 176.300 -0.015 0.000 1.136 165 D CA 0.257 54.250 54.000 -0.012 0.000 0.879 165 D CB 0.829 41.627 40.800 -0.003 0.000 1.195 165 D HN 0.039 nan 8.370 nan 0.000 0.443 166 V N 4.518 124.423 119.914 -0.015 0.000 2.384 166 V HA 0.245 4.365 4.120 0.000 0.000 0.287 166 V C -1.997 174.093 176.094 -0.006 0.000 1.020 166 V CA -1.636 60.654 62.300 -0.017 0.000 0.850 166 V CB 1.633 33.440 31.823 -0.026 0.000 0.987 166 V HN 0.418 nan 8.190 nan 0.000 0.436 167 P HA 0.211 nan 4.420 nan 0.000 0.271 167 P C -2.627 174.677 177.300 0.007 0.000 1.233 167 P CA -1.154 61.947 63.100 0.002 0.000 0.789 167 P CB -0.274 31.426 31.700 0.001 0.000 0.951 168 P HA -0.018 nan 4.420 nan 0.000 0.271 168 P C -0.397 176.913 177.300 0.017 0.000 1.244 168 P CA 0.257 63.368 63.100 0.019 0.000 0.793 168 P CB -0.013 31.699 31.700 0.021 0.000 0.984 169 D N -1.914 118.500 120.400 0.023 0.000 2.704 169 D HA -0.135 4.506 4.640 0.000 0.000 0.232 169 D C -0.617 175.692 176.300 0.015 0.000 1.183 169 D CA 1.152 55.166 54.000 0.022 0.000 0.647 169 D CB -1.642 39.169 40.800 0.018 0.000 1.013 169 D HN 0.327 nan 8.370 nan 0.000 0.415 170 T N 0.536 115.097 114.554 0.012 0.000 2.933 170 T HA 0.502 4.853 4.350 0.000 0.000 0.305 170 T C -0.585 174.109 174.700 -0.011 0.000 1.092 170 T CA -0.702 61.397 62.100 -0.001 0.000 1.008 170 T CB 2.441 71.305 68.868 -0.006 0.000 1.102 170 T HN 0.153 nan 8.240 nan 0.000 0.469 171 L N 4.831 126.041 121.223 -0.021 0.000 2.307 171 L HA 0.873 5.213 4.340 0.000 0.000 0.284 171 L C -0.765 176.070 176.870 -0.058 0.000 1.023 171 L CA -0.549 54.264 54.840 -0.046 0.000 0.810 171 L CB 1.139 43.175 42.059 -0.039 0.000 1.231 171 L HN 0.543 nan 8.230 nan 0.000 0.423 172 V N 1.828 121.692 119.914 -0.084 0.000 2.876 172 V HA 1.112 5.233 4.120 0.000 0.000 0.312 172 V C -0.253 175.780 176.094 -0.102 0.000 1.085 172 V CA 0.136 62.388 62.300 -0.079 0.000 0.945 172 V CB 1.199 32.980 31.823 -0.071 0.000 1.017 172 V HN 1.063 nan 8.190 nan 0.000 0.428 173 G N -0.088 108.662 108.800 -0.084 0.000 2.623 173 G HA2 0.886 4.847 3.960 0.000 0.000 0.290 173 G HA3 0.886 4.847 3.960 0.000 0.000 0.290 173 G C -0.114 174.747 174.900 -0.066 0.000 1.437 173 G CA 0.114 45.161 45.100 -0.088 0.000 0.798 173 G HN 2.449 nan 8.290 nan 0.000 0.488 174 G N -1.562 107.201 108.800 -0.062 0.000 2.728 174 G HA2 0.418 4.379 3.960 0.000 0.000 0.294 174 G HA3 0.418 4.379 3.960 0.000 0.000 0.294 174 G C -0.090 174.782 174.900 -0.047 0.000 1.342 174 G CA 0.588 45.659 45.100 -0.047 0.000 0.866 174 G HN 2.226 nan 8.290 nan 0.000 0.534 175 T N 1.181 115.714 114.554 -0.036 0.000 3.050 175 T HA 0.638 4.988 4.350 0.000 0.000 0.310 175 T C -2.064 172.622 174.700 -0.023 0.000 0.978 175 T CA -0.221 61.859 62.100 -0.032 0.000 1.013 175 T CB 0.992 69.842 68.868 -0.030 0.000 1.000 175 T HN 0.746 nan 8.240 nan 0.000 0.447 176 P HA 0.441 nan 4.420 nan 0.000 0.269 176 P C -0.503 176.775 177.300 -0.037 0.000 1.217 176 P CA -0.499 62.583 63.100 -0.029 0.000 0.783 176 P CB 0.224 31.911 31.700 -0.022 0.000 0.898 177 A N 2.210 125.002 122.820 -0.047 0.000 2.520 177 A HA 0.250 4.570 4.320 0.000 0.000 0.245 177 A C 0.427 177.986 177.584 -0.043 0.000 1.072 177 A CA 0.200 52.205 52.037 -0.054 0.000 0.761 177 A CB -0.250 18.709 19.000 -0.068 0.000 1.004 177 A HN 0.531 nan 8.150 nan 0.000 0.499 178 R N 1.800 122.274 120.500 -0.042 0.000 2.807 178 R HA 0.503 4.843 4.340 0.000 0.000 0.276 178 R C -0.734 175.544 176.300 -0.036 0.000 0.979 178 R CA -0.840 55.240 56.100 -0.034 0.000 0.928 178 R CB 1.506 31.790 30.300 -0.027 0.000 1.191 178 R HN 0.833 nan 8.270 nan 0.000 0.471 179 I N 4.935 125.488 120.570 -0.029 0.000 2.436 179 I HA 0.041 4.211 4.170 0.000 0.000 0.289 179 I C 0.166 176.267 176.117 -0.026 0.000 1.083 179 I CA 0.010 61.293 61.300 -0.028 0.000 1.372 179 I CB 0.521 38.508 38.000 -0.021 0.000 1.408 179 I HN 0.717 nan 8.210 nan 0.000 0.516 180 L N 7.167 128.372 121.223 -0.031 0.000 2.354 180 L HA 0.261 4.601 4.340 0.000 0.000 0.212 180 L C 0.906 177.764 176.870 -0.019 0.000 1.091 180 L CA 0.177 55.001 54.840 -0.027 0.000 0.828 180 L CB -0.234 41.803 42.059 -0.036 0.000 0.973 180 L HN 0.732 nan 8.230 nan 0.000 0.461 181 R N -1.005 119.485 120.500 -0.017 0.000 3.112 181 R HA 0.120 4.461 4.340 0.000 0.000 0.271 181 R C -1.403 174.893 176.300 -0.006 0.000 1.008 181 R CA -0.448 55.646 56.100 -0.009 0.000 0.903 181 R CB 0.900 31.197 30.300 -0.006 0.000 1.267 181 R HN -0.177 nan 8.270 nan 0.000 0.514 182 S N 2.871 118.570 115.700 -0.001 0.000 2.489 182 S HA 0.334 4.804 4.470 0.000 0.000 0.277 182 S C 0.547 175.152 174.600 0.008 0.000 1.230 182 S CA -0.806 57.395 58.200 0.002 0.000 1.053 182 S CB 0.472 63.674 63.200 0.003 0.000 0.955 182 S HN 0.502 nan 8.310 nan 0.000 0.488 183 L N 3.821 125.051 121.223 0.012 0.000 2.783 183 L HA 0.353 4.693 4.340 0.000 0.000 0.236 183 L C 0.803 177.683 176.870 0.017 0.000 1.225 183 L CA -0.225 54.627 54.840 0.019 0.000 1.026 183 L CB -0.529 41.548 42.059 0.029 0.000 1.314 183 L HN 0.532 nan 8.230 nan 0.000 0.489 184 K N 0.683 121.090 120.400 0.012 0.000 2.218 184 K HA 0.163 4.483 4.320 0.000 0.000 0.276 184 K C -0.067 176.538 176.600 0.009 0.000 1.022 184 K CA -0.528 55.765 56.287 0.010 0.000 0.946 184 K CB 1.004 33.509 32.500 0.008 0.000 1.000 184 K HN -0.019 nan 8.250 nan 0.000 0.468 185 D N 0.000 120.405 120.400 0.008 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.004 54.000 0.006 0.000 0.868 185 D CB 0.000 40.803 40.800 0.004 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683