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 3f90_1_H DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.686 174.600 0.144 0.000 1.055 2 S CA 0.000 58.308 58.200 0.179 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 K N 1.982 122.440 120.400 0.096 0.000 2.267 3 K HA 0.519 4.839 4.320 0.001 0.000 0.282 3 K C -0.998 175.753 176.600 0.252 0.000 1.078 3 K CA -0.395 55.974 56.287 0.137 0.000 0.903 3 K CB 1.135 33.650 32.500 0.025 0.000 1.111 3 K HN 0.420 nan 8.250 nan 0.000 0.475 4 V N 5.123 125.160 119.914 0.206 0.000 2.398 4 V HA 0.252 4.372 4.120 0.001 0.000 0.286 4 V C -0.373 175.729 176.094 0.014 0.000 1.026 4 V CA -1.037 61.323 62.300 0.100 0.000 0.868 4 V CB 1.349 33.170 31.823 -0.003 0.000 0.982 4 V HN 0.537 nan 8.190 nan 0.000 0.443 5 L N 7.169 128.208 121.223 -0.308 0.000 2.275 5 L HA 0.634 4.975 4.340 0.001 0.000 0.288 5 L C -0.503 176.188 176.870 -0.299 0.000 1.046 5 L CA 0.280 54.760 54.840 -0.601 0.000 0.805 5 L CB 0.925 42.151 42.059 -1.388 0.000 1.193 5 L HN 0.554 nan 8.230 nan 0.000 0.426 6 I N 6.371 126.865 120.570 -0.127 0.000 2.390 6 I HA 0.370 4.540 4.170 0.001 0.000 0.283 6 I C -0.789 175.406 176.117 0.129 0.000 1.016 6 I CA -0.772 60.559 61.300 0.051 0.000 1.151 6 I CB 1.540 39.628 38.000 0.147 0.000 1.293 6 I HN 0.281 nan 8.210 nan 0.000 0.458 7 V N 6.927 126.879 119.914 0.062 0.000 2.483 7 V HA 0.535 4.656 4.120 0.001 0.000 0.295 7 V C -0.389 175.872 176.094 0.278 0.000 1.035 7 V CA -0.614 61.734 62.300 0.079 0.000 0.896 7 V CB 1.330 33.177 31.823 0.041 0.000 0.986 7 V HN 0.565 nan 8.190 nan 0.000 0.447 8 F N 1.184 121.265 119.950 0.218 0.000 2.588 8 F HA 0.931 5.459 4.527 0.000 0.000 0.310 8 F C 0.103 176.006 175.800 0.172 0.000 1.082 8 F CA -1.161 56.913 58.000 0.124 0.000 0.929 8 F CB 1.853 40.949 39.000 0.161 0.000 1.254 8 F HN 0.597 nan 8.300 nan 0.000 0.455 9 G N 0.983 109.924 108.800 0.235 0.000 2.487 9 G HA2 0.526 4.486 3.960 0.001 0.000 0.314 9 G HA3 0.526 4.486 3.960 0.001 0.000 0.314 9 G C -1.647 173.397 174.900 0.242 0.000 1.267 9 G CA -0.807 44.435 45.100 0.237 0.000 0.937 9 G HN 0.793 nan 8.290 nan 0.000 0.481 10 S N 0.993 116.868 115.700 0.293 0.000 2.575 10 S HA 0.581 5.052 4.470 0.001 0.000 0.278 10 S C 0.607 175.323 174.600 0.194 0.000 1.139 10 S CA -0.556 57.805 58.200 0.269 0.000 0.954 10 S CB 1.960 65.330 63.200 0.284 0.000 1.054 10 S HN 0.407 nan 8.310 nan 0.000 0.483 11 S N 1.225 117.052 115.700 0.212 0.000 2.527 11 S HA 0.082 4.553 4.470 0.001 0.000 0.227 11 S C 1.255 175.910 174.600 0.092 0.000 1.059 11 S CA 0.618 58.835 58.200 0.029 0.000 0.919 11 S CB 0.495 63.461 63.200 -0.390 0.000 0.805 11 S HN 0.889 nan 8.310 nan 0.000 0.500 12 T N -1.845 112.845 114.554 0.227 0.000 3.288 12 T HA 0.514 4.864 4.350 0.001 0.000 0.293 12 T C 1.127 175.900 174.700 0.121 0.000 1.008 12 T CA 0.503 62.707 62.100 0.172 0.000 0.929 12 T CB 0.481 69.491 68.868 0.238 0.000 1.152 12 T HN 0.422 nan 8.240 nan 0.000 0.517 13 G N 2.013 110.877 108.800 0.108 0.000 2.184 13 G HA2 -0.342 3.618 3.960 0.001 0.000 0.264 13 G HA3 -0.342 3.618 3.960 0.001 0.000 0.264 13 G C 0.951 175.865 174.900 0.024 0.000 0.975 13 G CA 0.364 45.496 45.100 0.053 0.000 0.642 13 G HN 0.503 nan 8.290 nan 0.000 0.536 14 N N 0.346 119.076 118.700 0.051 0.000 2.148 14 N HA -0.027 4.713 4.740 0.001 0.000 0.186 14 N C 2.280 177.795 175.510 0.009 0.000 1.031 14 N CA 1.886 54.950 53.050 0.023 0.000 0.848 14 N CB -0.750 37.752 38.487 0.026 0.000 1.005 14 N HN 0.379 nan 8.380 nan 0.000 0.427 15 T N 1.112 115.686 114.554 0.034 0.000 2.867 15 T HA -0.123 4.228 4.350 0.001 0.000 0.268 15 T C 1.701 176.421 174.700 0.033 0.000 1.057 15 T CA 1.015 63.156 62.100 0.068 0.000 1.136 15 T CB -0.019 68.876 68.868 0.045 0.000 0.874 15 T HN 0.413 nan 8.240 nan 0.000 0.466 16 E N 0.714 120.837 120.200 -0.128 0.000 2.152 16 E HA -0.107 4.243 4.350 0.001 0.000 0.192 16 E C 2.340 178.725 176.600 -0.359 0.000 0.983 16 E CA 1.038 57.105 56.400 -0.555 0.000 0.818 16 E CB -0.138 29.224 29.700 -0.562 0.000 0.758 16 E HN 0.391 nan 8.360 nan 0.000 0.467 17 S N 0.295 115.894 115.700 -0.167 0.000 2.368 17 S HA -0.131 4.340 4.470 0.001 0.000 0.225 17 S C 1.981 176.511 174.600 -0.116 0.000 1.030 17 S CA 1.215 59.345 58.200 -0.116 0.000 0.999 17 S CB -0.328 62.836 63.200 -0.059 0.000 0.844 17 S HN 0.388 nan 8.310 nan 0.000 0.459 18 I N 1.729 122.244 120.570 -0.092 0.000 2.286 18 I HA -0.127 4.044 4.170 0.001 0.000 0.248 18 I C 2.857 178.822 176.117 -0.253 0.000 1.115 18 I CA 1.126 62.348 61.300 -0.130 0.000 1.392 18 I CB -0.604 37.356 38.000 -0.067 0.000 1.065 18 I HN 0.397 nan 8.210 nan 0.000 0.418 19 A N 0.288 122.975 122.820 -0.222 0.000 1.969 19 A HA -0.218 4.102 4.320 0.001 0.000 0.218 19 A C 2.269 179.744 177.584 -0.182 0.000 1.169 19 A CA 1.348 53.238 52.037 -0.246 0.000 0.635 19 A CB -0.492 18.492 19.000 -0.026 0.000 0.810 19 A HN 0.452 nan 8.150 nan 0.000 0.445 20 Q N -0.866 118.825 119.800 -0.183 0.000 2.084 20 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 20 Q C 2.112 178.060 176.000 -0.087 0.000 0.978 20 Q CA 1.753 57.486 55.803 -0.116 0.000 0.844 20 Q CB -0.140 28.533 28.738 -0.109 0.000 0.898 20 Q HN 0.476 nan 8.270 nan 0.000 0.426 21 K N 0.727 121.067 120.400 -0.101 0.000 2.217 21 K HA -0.028 4.293 4.320 0.001 0.000 0.202 21 K C 1.643 178.194 176.600 -0.081 0.000 1.051 21 K CA 0.721 56.962 56.287 -0.076 0.000 0.952 21 K CB -0.042 32.416 32.500 -0.070 0.000 0.736 21 K HN 0.136 nan 8.250 nan 0.000 0.453 22 L N 0.140 121.285 121.223 -0.131 0.000 2.072 22 L HA -0.114 4.226 4.340 0.001 0.000 0.205 22 L C 2.413 179.242 176.870 -0.068 0.000 1.079 22 L CA 1.514 56.281 54.840 -0.122 0.000 0.752 22 L CB -0.388 41.525 42.059 -0.243 0.000 0.906 22 L HN 0.371 nan 8.230 nan 0.000 0.436 23 E N 0.559 120.725 120.200 -0.056 0.000 2.058 23 E HA -0.309 4.042 4.350 0.001 0.000 0.194 23 E C 2.064 178.662 176.600 -0.003 0.000 0.997 23 E CA 1.659 58.051 56.400 -0.013 0.000 0.801 23 E CB -0.029 29.673 29.700 0.003 0.000 0.746 23 E HN 0.418 nan 8.360 nan 0.000 0.450 24 E N 0.323 120.514 120.200 -0.014 0.000 2.038 24 E HA -0.232 4.118 4.350 0.001 0.000 0.195 24 E C 2.290 178.890 176.600 -0.001 0.000 1.000 24 E CA 1.525 57.921 56.400 -0.006 0.000 0.803 24 E CB -0.147 29.545 29.700 -0.014 0.000 0.750 24 E HN 0.361 nan 8.360 nan 0.000 0.448 25 L N 0.559 121.778 121.223 -0.007 0.000 1.994 25 L HA -0.195 4.145 4.340 0.001 0.000 0.208 25 L C 2.719 179.600 176.870 0.017 0.000 1.071 25 L CA 1.114 55.954 54.840 -0.000 0.000 0.745 25 L CB -0.465 41.589 42.059 -0.008 0.000 0.892 25 L HN 0.243 nan 8.230 nan 0.000 0.431 26 I N 0.045 120.626 120.570 0.018 0.000 2.361 26 I HA -0.249 3.921 4.170 0.001 0.000 0.251 26 I C 2.679 178.862 176.117 0.110 0.000 1.133 26 I CA 1.093 62.427 61.300 0.057 0.000 1.413 26 I CB -0.398 37.611 38.000 0.015 0.000 1.073 26 I HN 0.221 nan 8.210 nan 0.000 0.424 27 A N 0.504 123.363 122.820 0.066 0.000 2.067 27 A HA 0.101 4.422 4.320 0.001 0.000 0.217 27 A C 2.419 180.020 177.584 0.027 0.000 1.156 27 A CA 1.163 53.235 52.037 0.058 0.000 0.683 27 A CB -0.436 18.589 19.000 0.041 0.000 0.808 27 A HN 0.390 nan 8.150 nan 0.000 0.455 28 A N -0.566 122.267 122.820 0.022 0.000 2.168 28 A HA 0.280 4.600 4.320 0.001 0.000 0.215 28 A C 1.870 179.454 177.584 0.000 0.000 1.152 28 A CA 1.175 53.216 52.037 0.006 0.000 0.716 28 A CB -0.656 18.347 19.000 0.005 0.000 0.794 28 A HN 0.680 nan 8.150 nan 0.000 0.465 29 G N -1.677 107.138 108.800 0.026 0.000 3.371 29 G HA2 0.392 4.352 3.960 0.001 0.000 0.248 29 G HA3 0.392 4.352 3.960 0.001 0.000 0.248 29 G C 1.028 175.829 174.900 -0.166 0.000 1.161 29 G CA 0.389 45.500 45.100 0.018 0.000 0.796 29 G HN 1.456 nan 8.290 nan 0.000 0.539 30 G N -0.017 108.695 108.800 -0.146 0.000 2.160 30 G HA2 -0.249 3.711 3.960 0.001 0.000 0.251 30 G HA3 -0.249 3.711 3.960 0.001 0.000 0.251 30 G C 0.225 174.934 174.900 -0.317 0.000 1.008 30 G CA 0.202 45.167 45.100 -0.225 0.000 0.724 30 G HN 0.621 nan 8.290 nan 0.000 0.514 31 H N 0.119 119.191 119.070 0.003 0.000 2.615 31 H HA 0.458 5.014 4.556 0.000 0.000 0.346 31 H C -0.071 175.269 175.328 0.019 0.000 1.200 31 H CA -0.486 55.568 56.048 0.010 0.000 1.264 31 H CB 1.093 30.861 29.762 0.010 0.000 1.699 31 H HN 0.391 nan 8.280 nan 0.000 0.567 32 E N 1.964 122.268 120.200 0.174 0.000 2.035 32 E HA 0.275 4.625 4.350 0.001 0.000 0.271 32 E C -0.320 176.360 176.600 0.135 0.000 0.953 32 E CA -0.560 55.908 56.400 0.115 0.000 0.777 32 E CB 1.323 31.072 29.700 0.082 0.000 1.104 32 E HN 0.262 nan 8.360 nan 0.000 0.408 33 V N 0.536 120.520 119.914 0.116 0.000 2.617 33 V HA 0.561 4.682 4.120 0.001 0.000 0.298 33 V C 0.161 176.328 176.094 0.121 0.000 1.048 33 V CA -0.577 61.790 62.300 0.111 0.000 0.964 33 V CB 1.740 33.605 31.823 0.071 0.000 1.004 33 V HN 0.409 nan 8.190 nan 0.000 0.466 34 T N 5.533 120.162 114.554 0.125 0.000 2.892 34 T HA 0.474 4.825 4.350 0.001 0.000 0.311 34 T C -0.656 174.082 174.700 0.064 0.000 1.033 34 T CA -0.209 61.965 62.100 0.122 0.000 0.991 34 T CB 0.878 69.887 68.868 0.234 0.000 0.981 34 T HN 0.595 nan 8.240 nan 0.000 0.457 35 L N 4.273 125.558 121.223 0.103 0.000 2.349 35 L HA 0.660 5.001 4.340 0.001 0.000 0.275 35 L C -0.530 176.438 176.870 0.162 0.000 1.115 35 L CA -0.489 54.454 54.840 0.170 0.000 0.820 35 L CB 0.802 42.980 42.059 0.199 0.000 1.135 35 L HN 0.630 nan 8.230 nan 0.000 0.445 36 L N 4.966 126.283 121.223 0.157 0.000 2.580 36 L HA 0.392 4.732 4.340 0.001 0.000 0.266 36 L C -0.920 175.664 176.870 -0.477 0.000 0.955 36 L CA -0.449 54.358 54.840 -0.055 0.000 0.886 36 L CB 1.407 43.422 42.059 -0.074 0.000 1.263 36 L HN 0.630 nan 8.230 nan 0.000 0.406 37 N N 3.329 121.662 118.700 -0.611 0.000 2.475 37 N HA 0.167 4.908 4.740 0.001 0.000 0.267 37 N C 0.937 176.162 175.510 -0.474 0.000 1.169 37 N CA 0.856 53.283 53.050 -1.038 0.000 0.947 37 N CB 2.059 40.305 38.487 -0.402 0.000 1.061 37 N HN 0.861 nan 8.380 nan 0.000 0.466 38 A N 4.706 127.293 122.820 -0.388 0.000 1.903 38 A HA -0.227 4.094 4.320 0.001 0.000 0.219 38 A C 2.077 179.615 177.584 -0.077 0.000 1.191 38 A CA 2.349 54.327 52.037 -0.099 0.000 0.638 38 A CB -1.114 17.945 19.000 0.098 0.000 0.823 38 A HN 0.835 nan 8.150 nan 0.000 0.451 39 A N -0.864 121.914 122.820 -0.070 0.000 2.131 39 A HA -0.152 4.168 4.320 0.001 0.000 0.220 39 A C 1.483 179.043 177.584 -0.041 0.000 1.158 39 A CA 1.849 53.862 52.037 -0.039 0.000 0.665 39 A CB -0.390 18.597 19.000 -0.021 0.000 0.795 39 A HN 0.525 nan 8.150 nan 0.000 0.460 40 D N -0.612 119.752 120.400 -0.060 0.000 2.366 40 D HA 0.299 4.939 4.640 0.001 0.000 0.205 40 D C 0.893 177.172 176.300 -0.035 0.000 1.022 40 D CA 0.738 54.715 54.000 -0.040 0.000 0.868 40 D CB -0.112 40.666 40.800 -0.038 0.000 0.953 40 D HN 0.409 nan 8.370 nan 0.000 0.514 41 A N 0.518 123.309 122.820 -0.047 0.000 2.407 41 A HA 0.414 4.734 4.320 0.001 0.000 0.248 41 A C 0.299 177.873 177.584 -0.018 0.000 1.082 41 A CA -0.004 52.014 52.037 -0.031 0.000 0.785 41 A CB 0.494 19.474 19.000 -0.035 0.000 1.020 41 A HN -0.028 nan 8.150 nan 0.000 0.489 42 S N 0.972 116.668 115.700 -0.006 0.000 2.530 42 S HA 0.466 4.937 4.470 0.001 0.000 0.322 42 S C 1.205 175.806 174.600 0.002 0.000 1.085 42 S CA -0.037 58.161 58.200 -0.004 0.000 1.096 42 S CB 1.557 64.757 63.200 0.001 0.000 0.988 42 S HN 1.107 nan 8.310 nan 0.000 0.466 43 A N 2.490 125.309 122.820 -0.002 0.000 1.917 43 A HA -0.095 4.226 4.320 0.001 0.000 0.219 43 A C 1.112 178.697 177.584 0.001 0.000 1.182 43 A CA 1.223 53.262 52.037 0.003 0.000 0.633 43 A CB -0.509 18.490 19.000 -0.001 0.000 0.819 43 A HN 0.714 nan 8.150 nan 0.000 0.448 44 E N 1.503 121.703 120.200 -0.001 0.000 2.606 44 E HA -0.037 4.313 4.350 0.001 0.000 0.248 44 E C -0.054 176.551 176.600 0.008 0.000 1.005 44 E CA 0.433 56.833 56.400 0.000 0.000 0.946 44 E CB -0.613 29.086 29.700 -0.001 0.000 0.928 44 E HN 0.380 nan 8.360 nan 0.000 0.494 45 N N 3.171 121.875 118.700 0.008 0.000 2.716 45 N HA -0.255 4.486 4.740 0.001 0.000 0.250 45 N C 0.499 176.034 175.510 0.041 0.000 1.033 45 N CA 0.797 53.858 53.050 0.018 0.000 0.727 45 N CB -0.946 37.550 38.487 0.014 0.000 0.950 45 N HN 0.469 nan 8.380 nan 0.000 0.541 46 L N -0.067 121.179 121.223 0.039 0.000 2.141 46 L HA 0.047 4.387 4.340 0.001 0.000 0.209 46 L C 2.122 179.063 176.870 0.120 0.000 1.094 46 L CA 2.357 57.233 54.840 0.060 0.000 0.763 46 L CB -0.339 41.734 42.059 0.023 0.000 0.908 46 L HN 0.349 nan 8.230 nan 0.000 0.437 47 A N -1.748 121.129 122.820 0.096 0.000 2.178 47 A HA 0.045 4.365 4.320 0.001 0.000 0.211 47 A C 0.452 178.161 177.584 0.209 0.000 1.157 47 A CA -0.095 52.034 52.037 0.154 0.000 0.780 47 A CB -0.680 18.356 19.000 0.060 0.000 0.828 47 A HN 0.397 nan 8.150 nan 0.000 0.476 48 D N 0.042 120.514 120.400 0.119 0.000 2.487 48 D HA 0.376 5.016 4.640 0.001 0.000 0.243 48 D C 1.301 177.590 176.300 -0.020 0.000 1.154 48 D CA 1.834 55.862 54.000 0.047 0.000 0.876 48 D CB 0.386 41.197 40.800 0.019 0.000 1.161 48 D HN 0.437 nan 8.370 nan 0.000 0.478 49 G N 1.696 110.452 108.800 -0.074 0.000 2.194 49 G HA2 -0.270 3.691 3.960 0.001 0.000 0.236 49 G HA3 -0.270 3.691 3.960 0.001 0.000 0.236 49 G C -0.113 174.600 174.900 -0.312 0.000 0.987 49 G CA -0.318 44.651 45.100 -0.217 0.000 0.635 49 G HN 0.477 nan 8.290 nan 0.000 0.520 50 Y N 1.120 121.411 120.300 -0.015 0.000 2.341 50 Y HA 0.473 5.023 4.550 0.001 0.000 0.337 50 Y C 1.063 176.950 175.900 -0.022 0.000 1.014 50 Y CA -0.670 57.418 58.100 -0.020 0.000 1.111 50 Y CB 1.439 39.880 38.460 -0.033 0.000 1.194 50 Y HN -0.017 nan 8.280 nan 0.000 0.462 51 D N 2.055 122.533 120.400 0.129 0.000 2.277 51 D HA 0.109 4.749 4.640 0.001 0.000 0.208 51 D C 0.183 176.510 176.300 0.045 0.000 0.962 51 D CA 0.782 54.818 54.000 0.059 0.000 0.865 51 D CB 0.417 41.234 40.800 0.028 0.000 0.939 51 D HN 0.511 nan 8.370 nan 0.000 0.510 52 A N -0.078 122.777 122.820 0.057 0.000 2.574 52 A HA 0.547 4.868 4.320 0.001 0.000 0.297 52 A C -1.325 176.231 177.584 -0.046 0.000 1.062 52 A CA -0.575 51.464 52.037 0.004 0.000 0.686 52 A CB 1.859 20.837 19.000 -0.037 0.000 1.285 52 A HN -0.114 nan 8.150 nan 0.000 0.403 53 V N 2.268 122.130 119.914 -0.088 0.000 2.483 53 V HA 0.464 4.585 4.120 0.001 0.000 0.297 53 V C -0.628 175.320 176.094 -0.244 0.000 1.027 53 V CA -0.301 61.835 62.300 -0.273 0.000 0.855 53 V CB 1.431 33.025 31.823 -0.382 0.000 0.995 53 V HN 0.733 nan 8.190 nan 0.000 0.424 54 L N 5.117 126.213 121.223 -0.210 0.000 2.287 54 L HA 0.600 4.940 4.340 0.001 0.000 0.287 54 L C -0.996 175.889 176.870 0.025 0.000 1.022 54 L CA -0.217 54.679 54.840 0.093 0.000 0.814 54 L CB 1.273 43.519 42.059 0.312 0.000 1.217 54 L HN 0.472 nan 8.230 nan 0.000 0.420 55 F N 1.082 121.196 119.950 0.272 0.000 2.415 55 F HA 0.589 5.116 4.527 0.000 0.000 0.348 55 F C 0.937 176.344 175.800 -0.655 0.000 1.119 55 F CA -0.529 57.529 58.000 0.097 0.000 1.069 55 F CB 1.821 41.047 39.000 0.377 0.000 1.124 55 F HN 0.400 nan 8.300 nan 0.000 0.472 56 G N 1.548 109.835 108.800 -0.855 0.000 2.478 56 G HA2 0.519 4.480 3.960 0.001 0.000 0.317 56 G HA3 0.519 4.480 3.960 0.001 0.000 0.317 56 G C -1.964 172.363 174.900 -0.954 0.000 1.259 56 G CA -0.640 43.487 45.100 -1.621 0.000 0.933 56 G HN 0.854 nan 8.290 nan 0.000 0.478 57 C N 3.087 121.868 119.300 -0.865 0.000 2.817 57 C HA 0.691 5.151 4.460 0.001 0.000 0.385 57 C C 0.443 175.190 174.990 -0.405 0.000 1.050 57 C CA -0.645 57.949 59.018 -0.705 0.000 1.245 57 C CB 0.149 27.159 27.740 -1.216 0.000 1.706 57 C HN 1.063 nan 8.230 nan 0.000 0.488 58 S N 4.534 120.115 115.700 -0.198 0.000 2.614 58 S HA 0.814 5.284 4.470 0.001 0.000 0.265 58 S C 0.067 174.553 174.600 -0.190 0.000 1.303 58 S CA 0.033 58.111 58.200 -0.204 0.000 1.000 58 S CB 1.480 64.614 63.200 -0.110 0.000 0.935 58 S HN 1.756 nan 8.310 nan 0.000 0.551 59 A N 0.261 122.847 122.820 -0.389 0.000 2.337 59 A HA 0.712 5.033 4.320 0.001 0.000 0.331 59 A C -0.969 176.266 177.584 -0.582 0.000 1.137 59 A CA -0.976 50.877 52.037 -0.307 0.000 0.807 59 A CB 0.467 19.309 19.000 -0.263 0.000 1.250 59 A HN 1.006 nan 8.150 nan 0.000 0.468 60 W N 1.278 122.467 121.300 -0.185 0.000 1.948 60 W HA 0.401 5.061 4.660 0.000 0.000 0.300 60 W C 0.826 177.245 176.519 -0.167 0.000 0.890 60 W CA -0.043 57.186 57.345 -0.192 0.000 1.799 60 W CB 0.602 29.986 29.460 -0.127 0.000 1.073 60 W HN 0.934 nan 8.180 nan 0.000 0.499 61 G N 0.598 109.379 108.800 -0.033 0.000 2.400 61 G HA2 0.413 4.374 3.960 0.001 0.000 0.301 61 G HA3 0.413 4.374 3.960 0.001 0.000 0.301 61 G C 0.216 175.129 174.900 0.021 0.000 1.154 61 G CA -0.321 44.770 45.100 -0.014 0.000 0.852 61 G HN -0.008 nan 8.290 nan 0.000 0.511 62 M N 0.520 120.173 119.600 0.088 0.000 2.142 62 M HA 0.139 4.620 4.480 0.001 0.000 0.256 62 M C 2.334 178.752 176.300 0.196 0.000 1.098 62 M CA 1.686 57.091 55.300 0.175 0.000 1.151 62 M CB -0.112 32.575 32.600 0.145 0.000 1.299 62 M HN 0.680 nan 8.290 nan 0.000 0.431 63 E N -0.622 119.663 120.200 0.141 0.000 2.075 63 E HA 0.052 4.403 4.350 0.001 0.000 0.190 63 E C -0.180 176.560 176.600 0.233 0.000 0.969 63 E CA 0.635 57.132 56.400 0.161 0.000 0.815 63 E CB 0.016 29.775 29.700 0.098 0.000 0.776 63 E HN 0.357 nan 8.360 nan 0.000 0.457 64 D N 0.040 120.471 120.400 0.052 0.000 2.384 64 D HA 0.203 4.843 4.640 0.001 0.000 0.250 64 D C -0.650 175.342 176.300 -0.514 0.000 1.029 64 D CA -0.703 53.198 54.000 -0.165 0.000 0.990 64 D CB 1.035 41.782 40.800 -0.088 0.000 1.175 64 D HN -0.086 nan 8.370 nan 0.000 0.532 65 L N 1.126 121.902 121.223 -0.744 0.000 2.410 65 L HA 0.236 4.577 4.340 0.001 0.000 0.273 65 L C -0.324 176.392 176.870 -0.258 0.000 1.144 65 L CA 0.472 54.980 54.840 -0.555 0.000 0.863 65 L CB 0.240 42.042 42.059 -0.428 0.000 1.140 65 L HN 0.524 nan 8.230 nan 0.000 0.463 66 E N 6.076 126.169 120.200 -0.178 0.000 2.502 66 E HA 0.223 4.574 4.350 0.001 0.000 0.261 66 E C -0.754 175.830 176.600 -0.026 0.000 0.974 66 E CA -0.567 55.787 56.400 -0.077 0.000 0.795 66 E CB 1.014 30.700 29.700 -0.023 0.000 1.385 66 E HN 0.713 nan 8.360 nan 0.000 0.400 67 M N 1.953 121.520 119.600 -0.056 0.000 2.247 67 M HA -0.025 4.456 4.480 0.001 0.000 0.318 67 M C 0.751 177.119 176.300 0.112 0.000 1.054 67 M CA 0.615 55.907 55.300 -0.014 0.000 1.117 67 M CB 0.377 32.956 32.600 -0.034 0.000 1.515 67 M HN 0.465 nan 8.290 nan 0.000 0.442 68 Q N 1.784 121.699 119.800 0.193 0.000 2.354 68 Q HA -0.146 4.194 4.340 0.001 0.000 0.310 68 Q C 0.161 176.217 176.000 0.095 0.000 1.104 68 Q CA 0.666 56.592 55.803 0.205 0.000 0.968 68 Q CB 0.625 29.503 28.738 0.233 0.000 1.251 68 Q HN 0.773 nan 8.270 nan 0.000 0.411 69 D N 1.816 122.209 120.400 -0.012 0.000 2.117 69 D HA -0.177 4.464 4.640 0.001 0.000 0.197 69 D C 0.809 177.120 176.300 0.018 0.000 0.987 69 D CA 1.781 55.770 54.000 -0.019 0.000 0.829 69 D CB 0.319 41.071 40.800 -0.080 0.000 0.961 69 D HN 0.538 nan 8.370 nan 0.000 0.460 70 D N -0.697 119.725 120.400 0.036 0.000 2.144 70 D HA -0.145 4.495 4.640 0.001 0.000 0.200 70 D C 1.781 178.130 176.300 0.082 0.000 0.978 70 D CA 0.519 54.545 54.000 0.043 0.000 0.833 70 D CB -0.375 40.448 40.800 0.039 0.000 0.961 70 D HN 0.294 nan 8.370 nan 0.000 0.470 71 F N 1.487 121.438 119.950 0.003 0.000 2.206 71 F HA -0.105 4.422 4.527 0.000 0.000 0.298 71 F C 2.091 177.908 175.800 0.028 0.000 1.090 71 F CA 0.388 58.403 58.000 0.025 0.000 1.323 71 F CB -0.122 38.884 39.000 0.010 0.000 1.028 71 F HN -0.151 nan 8.300 nan 0.000 0.492 72 L N 0.185 121.481 121.223 0.122 0.000 2.013 72 L HA -0.249 4.092 4.340 0.001 0.000 0.212 72 L C 2.336 179.201 176.870 -0.008 0.000 1.073 72 L CA 2.362 57.236 54.840 0.057 0.000 0.753 72 L CB -1.402 40.685 42.059 0.047 0.000 0.890 72 L HN 0.095 nan 8.230 nan 0.000 0.432 73 S N -0.558 115.125 115.700 -0.028 0.000 2.419 73 S HA -0.160 4.311 4.470 0.001 0.000 0.235 73 S C 1.787 176.341 174.600 -0.076 0.000 1.019 73 S CA 1.477 59.651 58.200 -0.044 0.000 0.982 73 S CB -0.519 62.661 63.200 -0.034 0.000 0.789 73 S HN 0.482 nan 8.310 nan 0.000 0.490 74 L N 0.253 121.394 121.223 -0.135 0.000 2.270 74 L HA 0.298 4.638 4.340 0.001 0.000 0.210 74 L C 1.715 178.501 176.870 -0.140 0.000 1.104 74 L CA 1.136 55.888 54.840 -0.148 0.000 0.804 74 L CB -0.524 41.400 42.059 -0.225 0.000 0.937 74 L HN 0.263 nan 8.230 nan 0.000 0.450 75 F N 0.533 120.177 119.950 -0.510 0.000 2.325 75 F HA -0.073 4.455 4.527 0.000 0.000 0.299 75 F C 2.121 177.668 175.800 -0.423 0.000 1.090 75 F CA 1.333 58.873 58.000 -0.766 0.000 1.392 75 F CB -0.047 38.510 39.000 -0.738 0.000 1.053 75 F HN 0.199 nan 8.300 nan 0.000 0.521 76 E N -0.113 119.929 120.200 -0.264 0.000 2.274 76 E HA -0.135 4.215 4.350 0.001 0.000 0.194 76 E C 1.186 177.669 176.600 -0.196 0.000 0.996 76 E CA 1.060 57.315 56.400 -0.242 0.000 0.840 76 E CB -0.104 29.533 29.700 -0.105 0.000 0.772 76 E HN 0.571 nan 8.360 nan 0.000 0.491 77 E N -0.363 119.763 120.200 -0.122 0.000 2.501 77 E HA 0.036 4.386 4.350 0.001 0.000 0.200 77 E C 0.536 177.150 176.600 0.023 0.000 1.016 77 E CA -0.311 56.059 56.400 -0.049 0.000 0.921 77 E CB 0.216 29.899 29.700 -0.029 0.000 1.034 77 E HN 0.149 nan 8.360 nan 0.000 0.468 78 F N 3.163 122.934 119.950 -0.298 0.000 2.225 78 F HA -0.231 4.296 4.527 0.001 0.000 0.302 78 F C 2.100 177.796 175.800 -0.172 0.000 1.068 78 F CA 1.545 59.381 58.000 -0.274 0.000 1.327 78 F CB -0.241 38.490 39.000 -0.447 0.000 1.043 78 F HN 0.201 nan 8.300 nan 0.000 0.506 79 D N -0.434 119.963 120.400 -0.005 0.000 2.350 79 D HA -0.177 4.464 4.640 0.001 0.000 0.216 79 D C 1.616 177.897 176.300 -0.032 0.000 0.968 79 D CA 0.808 54.789 54.000 -0.031 0.000 0.894 79 D CB -0.419 40.355 40.800 -0.044 0.000 0.909 79 D HN 0.344 nan 8.370 nan 0.000 0.520 80 R N -0.243 120.239 120.500 -0.030 0.000 2.365 80 R HA 0.326 4.666 4.340 0.001 0.000 0.223 80 R C 2.240 178.524 176.300 -0.026 0.000 0.899 80 R CA -0.175 55.910 56.100 -0.024 0.000 1.059 80 R CB 0.380 30.669 30.300 -0.019 0.000 1.086 80 R HN 0.218 nan 8.270 nan 0.000 0.522 81 I N 0.634 121.175 120.570 -0.047 0.000 2.439 81 I HA -0.016 4.154 4.170 0.001 0.000 0.251 81 I C 0.994 177.095 176.117 -0.027 0.000 1.139 81 I CA 1.121 62.393 61.300 -0.046 0.000 1.438 81 I CB -0.195 37.739 38.000 -0.110 0.000 1.085 81 I HN 0.331 nan 8.210 nan 0.000 0.427 82 G N 1.470 110.249 108.800 -0.035 0.000 2.414 82 G HA2 -0.207 3.753 3.960 0.001 0.000 0.256 82 G HA3 -0.207 3.753 3.960 0.001 0.000 0.256 82 G C 0.401 175.294 174.900 -0.012 0.000 1.128 82 G CA -0.284 44.807 45.100 -0.016 0.000 0.944 82 G HN 0.309 nan 8.290 nan 0.000 0.500 83 L N -0.229 120.974 121.223 -0.032 0.000 2.610 83 L HA 0.288 4.628 4.340 0.001 0.000 0.232 83 L C 2.094 178.968 176.870 0.007 0.000 1.149 83 L CA 0.579 55.409 54.840 -0.016 0.000 0.872 83 L CB -0.054 41.970 42.059 -0.057 0.000 0.992 83 L HN 0.642 nan 8.230 nan 0.000 0.447 84 A N 0.553 123.375 122.820 0.003 0.000 2.505 84 A HA 0.375 4.695 4.320 0.001 0.000 0.271 84 A C 1.422 179.015 177.584 0.015 0.000 1.112 84 A CA 0.771 52.813 52.037 0.010 0.000 0.781 84 A CB -0.511 18.492 19.000 0.005 0.000 1.059 84 A HN 0.580 nan 8.150 nan 0.000 0.508 85 G N 2.566 111.378 108.800 0.020 0.000 2.217 85 G HA2 -0.235 3.725 3.960 0.001 0.000 0.246 85 G HA3 -0.235 3.725 3.960 0.001 0.000 0.246 85 G C 0.430 175.345 174.900 0.026 0.000 0.990 85 G CA 0.348 45.460 45.100 0.021 0.000 0.627 85 G HN 0.874 nan 8.290 nan 0.000 0.522 86 R N 0.927 121.446 120.500 0.032 0.000 2.357 86 R HA 0.458 4.799 4.340 0.001 0.000 0.296 86 R C 0.234 176.562 176.300 0.047 0.000 1.052 86 R CA -0.476 55.647 56.100 0.039 0.000 0.988 86 R CB 0.801 31.128 30.300 0.045 0.000 1.025 86 R HN 0.226 nan 8.270 nan 0.000 0.469 87 K N 1.577 122.000 120.400 0.039 0.000 2.401 87 K HA 0.229 4.549 4.320 0.001 0.000 0.278 87 K C -0.453 176.185 176.600 0.063 0.000 1.018 87 K CA -0.057 56.253 56.287 0.040 0.000 0.981 87 K CB 0.867 33.374 32.500 0.012 0.000 0.933 87 K HN 0.186 nan 8.250 nan 0.000 0.477 88 V N 0.935 120.909 119.914 0.099 0.000 3.049 88 V HA 0.766 4.887 4.120 0.001 0.000 0.309 88 V C -1.081 175.133 176.094 0.201 0.000 1.148 88 V CA -0.884 61.522 62.300 0.177 0.000 0.990 88 V CB 2.013 33.997 31.823 0.268 0.000 1.039 88 V HN 0.958 nan 8.190 nan 0.000 0.430 89 A N 2.134 125.126 122.820 0.287 0.000 2.612 89 A HA 1.040 5.360 4.320 0.001 0.000 0.293 89 A C -0.996 176.898 177.584 0.517 0.000 1.075 89 A CA -0.081 52.177 52.037 0.369 0.000 0.680 89 A CB 1.940 21.118 19.000 0.296 0.000 1.279 89 A HN 1.898 nan 8.150 nan 0.000 0.411 90 A N 0.237 123.352 122.820 0.492 0.000 2.454 90 A HA 0.995 5.315 4.320 0.001 0.000 0.302 90 A C -0.822 176.825 177.584 0.105 0.000 1.079 90 A CA -0.423 51.794 52.037 0.301 0.000 0.731 90 A CB 0.860 19.956 19.000 0.159 0.000 1.299 90 A HN 2.042 nan 8.150 nan 0.000 0.413 91 F N -1.364 118.473 119.950 -0.188 0.000 2.664 91 F HA 0.965 5.492 4.527 0.000 0.000 0.317 91 F C -0.338 175.284 175.800 -0.297 0.000 1.108 91 F CA -0.816 56.937 58.000 -0.412 0.000 0.957 91 F CB 1.385 40.046 39.000 -0.565 0.000 1.365 91 F HN 1.361 nan 8.300 nan 0.000 0.475 92 A N 0.690 123.392 122.820 -0.197 0.000 2.590 92 A HA 0.620 4.941 4.320 0.001 0.000 0.294 92 A C -1.618 175.849 177.584 -0.196 0.000 1.046 92 A CA -0.316 51.559 52.037 -0.270 0.000 0.684 92 A CB 0.975 19.746 19.000 -0.381 0.000 1.279 92 A HN 1.266 nan 8.150 nan 0.000 0.415 93 S N -0.389 115.210 115.700 -0.169 0.000 2.525 93 S HA 0.846 5.316 4.470 0.001 0.000 0.290 93 S C 0.272 174.742 174.600 -0.217 0.000 1.152 93 S CA 0.442 58.557 58.200 -0.142 0.000 1.072 93 S CB 1.210 64.369 63.200 -0.068 0.000 1.027 93 S HN 2.189 nan 8.310 nan 0.000 0.500 94 G N 1.664 110.379 108.800 -0.140 0.000 2.749 94 G HA2 0.503 4.463 3.960 0.001 0.000 0.300 94 G HA3 0.503 4.463 3.960 0.001 0.000 0.300 94 G C -2.109 172.923 174.900 0.220 0.000 1.352 94 G CA -0.450 44.602 45.100 -0.081 0.000 0.789 94 G HN 0.591 nan 8.290 nan 0.000 0.509 95 D N -0.643 119.952 120.400 0.326 0.000 2.620 95 D HA 0.282 4.922 4.640 0.001 0.000 0.252 95 D C 0.963 177.411 176.300 0.247 0.000 1.207 95 D CA -0.406 53.768 54.000 0.290 0.000 0.884 95 D CB 2.341 43.342 40.800 0.335 0.000 1.262 95 D HN 0.350 nan 8.370 nan 0.000 0.552 96 Q N 1.534 121.235 119.800 -0.164 0.000 2.291 96 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 96 Q C 0.658 176.552 176.000 -0.176 0.000 0.976 96 Q CA 0.880 56.421 55.803 -0.436 0.000 0.875 96 Q CB 0.428 28.782 28.738 -0.640 0.000 0.927 96 Q HN 0.577 nan 8.270 nan 0.000 0.450 97 E N -0.366 119.756 120.200 -0.129 0.000 2.512 97 E HA -0.046 4.305 4.350 0.001 0.000 0.195 97 E C -0.566 175.837 176.600 -0.328 0.000 1.083 97 E CA 0.196 56.464 56.400 -0.220 0.000 0.873 97 E CB 0.252 29.793 29.700 -0.265 0.000 0.897 97 E HN 0.285 nan 8.360 nan 0.000 0.514 98 Y N -0.221 120.060 120.300 -0.031 0.000 2.567 98 Y HA 0.127 4.677 4.550 0.001 0.000 0.333 98 Y C 1.396 177.292 175.900 -0.006 0.000 1.106 98 Y CA -0.680 57.419 58.100 -0.002 0.000 1.157 98 Y CB 1.133 39.603 38.460 0.017 0.000 1.277 98 Y HN -0.183 nan 8.280 nan 0.000 0.490 99 E N -0.305 119.997 120.200 0.169 0.000 2.285 99 E HA -0.087 4.263 4.350 0.001 0.000 0.194 99 E C -0.302 176.157 176.600 -0.235 0.000 0.997 99 E CA 0.599 56.960 56.400 -0.064 0.000 0.845 99 E CB 0.164 29.791 29.700 -0.122 0.000 0.782 99 E HN 0.558 nan 8.360 nan 0.000 0.491 100 H N -0.091 119.040 119.070 0.101 0.000 2.317 100 H HA 0.047 4.603 4.556 0.001 0.000 0.231 100 H C -0.917 174.452 175.328 0.067 0.000 1.442 100 H CA -0.610 55.470 56.048 0.054 0.000 1.336 100 H CB -0.398 29.360 29.762 -0.007 0.000 1.533 100 H HN 0.084 nan 8.280 nan 0.000 0.522 101 F N 2.107 122.069 119.950 0.019 0.000 2.519 101 F HA -0.041 4.486 4.527 0.001 0.000 0.381 101 F C 0.774 176.548 175.800 -0.043 0.000 1.076 101 F CA -0.235 57.757 58.000 -0.015 0.000 1.095 101 F CB -0.345 38.643 39.000 -0.021 0.000 1.046 101 F HN 0.594 nan 8.300 nan 0.000 0.559 102 C N 4.113 123.117 119.300 -0.494 0.000 4.235 102 C HA -0.209 4.251 4.460 0.001 0.000 0.301 102 C C 2.104 176.908 174.990 -0.310 0.000 1.409 102 C CA 0.580 59.284 59.018 -0.523 0.000 2.024 102 C CB -2.614 24.653 27.740 -0.789 0.000 1.286 102 C HN 1.141 nan 8.230 nan 0.000 0.746 103 G N -0.191 108.501 108.800 -0.180 0.000 2.509 103 G HA2 0.135 4.095 3.960 0.001 0.000 0.218 103 G HA3 0.135 4.095 3.960 0.001 0.000 0.218 103 G C 1.530 176.323 174.900 -0.179 0.000 1.124 103 G CA 0.839 45.875 45.100 -0.106 0.000 0.776 103 G HN 1.094 nan 8.290 nan 0.000 0.547 104 A N 0.173 122.840 122.820 -0.256 0.000 2.019 104 A HA 0.101 4.421 4.320 0.001 0.000 0.219 104 A C 2.541 179.941 177.584 -0.306 0.000 1.164 104 A CA 1.524 53.361 52.037 -0.334 0.000 0.644 104 A CB -0.366 18.402 19.000 -0.388 0.000 0.805 104 A HN 0.231 nan 8.150 nan 0.000 0.449 105 V N 1.133 120.897 119.914 -0.250 0.000 2.237 105 V HA -0.164 3.956 4.120 0.001 0.000 0.245 105 V C -0.047 175.996 176.094 -0.086 0.000 1.046 105 V CA 2.530 64.726 62.300 -0.174 0.000 1.007 105 V CB -1.402 30.319 31.823 -0.170 0.000 0.638 105 V HN 0.445 nan 8.190 nan 0.000 0.445 106 P HA -0.139 nan 4.420 nan 0.000 0.217 106 P C 1.583 178.869 177.300 -0.023 0.000 1.150 106 P CA 2.094 65.182 63.100 -0.020 0.000 0.832 106 P CB -0.104 31.589 31.700 -0.013 0.000 0.787 107 A N -0.031 122.729 122.820 -0.100 0.000 1.933 107 A HA -0.153 4.167 4.320 0.001 0.000 0.218 107 A C 2.350 179.886 177.584 -0.079 0.000 1.175 107 A CA 1.353 53.306 52.037 -0.139 0.000 0.628 107 A CB -1.514 17.271 19.000 -0.359 0.000 0.814 107 A HN 0.130 nan 8.150 nan 0.000 0.444 108 I N -0.624 119.876 120.570 -0.117 0.000 2.233 108 I HA -0.224 3.947 4.170 0.001 0.000 0.243 108 I C 2.488 178.742 176.117 0.228 0.000 1.093 108 I CA 1.492 62.843 61.300 0.084 0.000 1.380 108 I CB -0.442 37.597 38.000 0.065 0.000 1.067 108 I HN 0.416 nan 8.210 nan 0.000 0.413 109 E N 0.602 120.892 120.200 0.150 0.000 2.077 109 E HA -0.242 4.109 4.350 0.001 0.000 0.193 109 E C 2.054 178.742 176.600 0.147 0.000 0.989 109 E CA 1.174 57.670 56.400 0.160 0.000 0.800 109 E CB -0.036 29.738 29.700 0.124 0.000 0.746 109 E HN 0.382 nan 8.360 nan 0.000 0.452 110 E N 0.618 120.892 120.200 0.123 0.000 2.031 110 E HA -0.187 4.164 4.350 0.001 0.000 0.193 110 E C 1.988 178.665 176.600 0.129 0.000 0.994 110 E CA 1.043 57.508 56.400 0.108 0.000 0.800 110 E CB -0.053 29.698 29.700 0.086 0.000 0.752 110 E HN -0.045 nan 8.360 nan 0.000 0.447 111 R N 0.535 121.145 120.500 0.183 0.000 2.081 111 R HA -0.033 4.307 4.340 0.001 0.000 0.235 111 R C 1.977 178.389 176.300 0.187 0.000 1.131 111 R CA 1.689 57.886 56.100 0.161 0.000 0.960 111 R CB -0.755 29.616 30.300 0.119 0.000 0.856 111 R HN 0.189 nan 8.270 nan 0.000 0.436 112 A N 0.505 123.480 122.820 0.258 0.000 1.933 112 A HA -0.156 4.165 4.320 0.001 0.000 0.218 112 A C 1.983 179.633 177.584 0.109 0.000 1.175 112 A CA 1.715 53.856 52.037 0.172 0.000 0.628 112 A CB -0.391 18.723 19.000 0.190 0.000 0.814 112 A HN 0.390 nan 8.150 nan 0.000 0.444 113 K N -0.280 120.186 120.400 0.110 0.000 2.097 113 K HA -0.139 4.181 4.320 0.001 0.000 0.205 113 K C 1.787 178.422 176.600 0.059 0.000 1.050 113 K CA 1.576 57.910 56.287 0.079 0.000 0.938 113 K CB -0.169 32.377 32.500 0.076 0.000 0.718 113 K HN 0.608 nan 8.250 nan 0.000 0.442 114 E N 0.533 120.769 120.200 0.060 0.000 2.338 114 E HA -0.116 4.235 4.350 0.001 0.000 0.197 114 E C 1.207 177.825 176.600 0.029 0.000 1.007 114 E CA 0.662 57.086 56.400 0.040 0.000 0.849 114 E CB 0.085 29.806 29.700 0.035 0.000 0.774 114 E HN 0.248 nan 8.360 nan 0.000 0.506 115 L N -1.046 120.197 121.223 0.034 0.000 2.667 115 L HA 0.288 4.628 4.340 0.001 0.000 0.232 115 L C 1.255 178.134 176.870 0.016 0.000 1.138 115 L CA 0.206 55.056 54.840 0.017 0.000 0.921 115 L CB 0.613 42.677 42.059 0.009 0.000 1.180 115 L HN 0.281 nan 8.230 nan 0.000 0.487 116 G N -0.076 108.740 108.800 0.026 0.000 2.195 116 G HA2 -0.229 3.732 3.960 0.001 0.000 0.224 116 G HA3 -0.229 3.732 3.960 0.001 0.000 0.224 116 G C 0.447 175.366 174.900 0.032 0.000 0.990 116 G CA -0.135 44.980 45.100 0.024 0.000 0.639 116 G HN 0.424 nan 8.290 nan 0.000 0.514 117 A N 0.228 123.073 122.820 0.041 0.000 2.445 117 A HA 0.623 4.944 4.320 0.001 0.000 0.242 117 A C 0.581 178.202 177.584 0.060 0.000 1.075 117 A CA 1.327 53.397 52.037 0.055 0.000 0.777 117 A CB 0.361 19.407 19.000 0.076 0.000 1.013 117 A HN 0.742 nan 8.150 nan 0.000 0.493 118 T N 3.714 118.302 114.554 0.058 0.000 2.770 118 T HA 0.379 4.730 4.350 0.001 0.000 0.297 118 T C 0.085 174.824 174.700 0.065 0.000 0.997 118 T CA -0.219 61.912 62.100 0.053 0.000 0.949 118 T CB 0.042 68.932 68.868 0.037 0.000 0.941 118 T HN 0.384 nan 8.240 nan 0.000 0.457 119 I N 5.309 125.924 120.570 0.075 0.000 2.533 119 I HA 0.144 4.315 4.170 0.001 0.000 0.284 119 I C 1.470 177.622 176.117 0.058 0.000 1.109 119 I CA -0.364 60.989 61.300 0.088 0.000 1.412 119 I CB 0.306 38.367 38.000 0.103 0.000 1.396 119 I HN 0.712 nan 8.210 nan 0.000 0.543 120 I N 2.618 123.213 120.570 0.042 0.000 4.018 120 I HA 0.650 4.820 4.170 0.001 0.000 0.337 120 I C 0.416 176.516 176.117 -0.028 0.000 1.327 120 I CA -0.129 61.171 61.300 -0.000 0.000 1.100 120 I CB 0.419 38.404 38.000 -0.026 0.000 1.025 120 I HN 0.496 nan 8.210 nan 0.000 0.396 121 A N 1.235 124.056 122.820 0.002 0.000 2.594 121 A HA 0.339 4.659 4.320 0.001 0.000 0.296 121 A C -0.854 176.801 177.584 0.118 0.000 1.056 121 A CA -0.558 51.471 52.037 -0.013 0.000 0.693 121 A CB 0.930 19.799 19.000 -0.220 0.000 1.278 121 A HN 0.307 nan 8.150 nan 0.000 0.408 122 E N 1.612 121.892 120.200 0.134 0.000 2.406 122 E HA 0.301 4.651 4.350 0.001 0.000 0.258 122 E C 0.865 177.660 176.600 0.325 0.000 1.043 122 E CA 0.378 56.888 56.400 0.182 0.000 0.929 122 E CB 0.373 30.153 29.700 0.134 0.000 0.969 122 E HN 1.028 nan 8.360 nan 0.000 0.462 123 G N 4.122 113.084 108.800 0.270 0.000 2.368 123 G HA2 -0.006 3.955 3.960 0.001 0.000 0.233 123 G HA3 -0.006 3.955 3.960 0.001 0.000 0.233 123 G C -0.238 174.677 174.900 0.024 0.000 1.267 123 G CA -0.465 44.767 45.100 0.220 0.000 0.873 123 G HN 0.513 nan 8.290 nan 0.000 0.539 124 L N 1.587 122.595 121.223 -0.359 0.000 2.313 124 L HA 0.428 4.768 4.340 0.001 0.000 0.282 124 L C 0.230 176.939 176.870 -0.269 0.000 1.092 124 L CA 0.000 54.581 54.840 -0.432 0.000 0.831 124 L CB 0.483 41.961 42.059 -0.968 0.000 1.159 124 L HN 0.452 nan 8.230 nan 0.000 0.442 125 K N 7.859 128.153 120.400 -0.176 0.000 2.572 125 K HA 0.505 4.825 4.320 0.001 0.000 0.244 125 K C -0.650 175.882 176.600 -0.113 0.000 0.965 125 K CA -0.335 55.792 56.287 -0.266 0.000 0.943 125 K CB 1.314 33.656 32.500 -0.265 0.000 1.154 125 K HN 0.768 nan 8.250 nan 0.000 0.447 126 M N -0.628 118.897 119.600 -0.125 0.000 2.826 126 M HA 0.558 5.038 4.480 0.001 0.000 0.284 126 M C -1.052 175.347 176.300 0.166 0.000 1.191 126 M CA -0.949 54.410 55.300 0.098 0.000 0.745 126 M CB 1.586 34.206 32.600 0.033 0.000 1.750 126 M HN 0.113 nan 8.290 nan 0.000 0.434 127 E N -0.341 119.953 120.200 0.157 0.000 2.392 127 E HA 0.657 5.007 4.350 0.001 0.000 0.269 127 E C -0.340 176.291 176.600 0.052 0.000 0.924 127 E CA -0.440 56.036 56.400 0.127 0.000 0.784 127 E CB 2.214 31.996 29.700 0.138 0.000 1.292 127 E HN 1.043 nan 8.360 nan 0.000 0.447 128 G N 1.698 110.519 108.800 0.034 0.000 2.641 128 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 128 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 128 G C -0.289 174.617 174.900 0.010 0.000 1.315 128 G CA 0.280 45.392 45.100 0.020 0.000 0.907 128 G HN 0.699 nan 8.290 nan 0.000 0.572 129 D N -0.473 119.930 120.400 0.006 0.000 2.376 129 D HA 0.609 5.249 4.640 0.001 0.000 0.268 129 D C 1.730 178.023 176.300 -0.012 0.000 1.252 129 D CA 0.703 54.700 54.000 -0.005 0.000 1.041 129 D CB -0.216 40.580 40.800 -0.006 0.000 1.109 129 D HN 1.188 nan 8.370 nan 0.000 0.552 130 A N -0.386 122.419 122.820 -0.025 0.000 1.969 130 A HA -0.126 4.195 4.320 0.001 0.000 0.218 130 A C 2.082 179.655 177.584 -0.018 0.000 1.169 130 A CA 2.172 54.190 52.037 -0.031 0.000 0.635 130 A CB -1.229 17.741 19.000 -0.049 0.000 0.810 130 A HN 0.588 nan 8.150 nan 0.000 0.445 131 S N 0.321 116.013 115.700 -0.014 0.000 2.423 131 S HA -0.190 4.281 4.470 0.001 0.000 0.231 131 S C 1.649 176.248 174.600 -0.002 0.000 1.014 131 S CA 1.469 59.665 58.200 -0.007 0.000 0.965 131 S CB -0.666 62.530 63.200 -0.006 0.000 0.785 131 S HN 0.595 nan 8.310 nan 0.000 0.495 132 N N 1.840 120.540 118.700 0.001 0.000 2.459 132 N HA -0.055 4.685 4.740 0.001 0.000 0.181 132 N C -0.280 175.236 175.510 0.009 0.000 1.046 132 N CA 1.154 54.208 53.050 0.007 0.000 0.904 132 N CB 0.002 38.495 38.487 0.011 0.000 0.964 132 N HN 0.414 nan 8.380 nan 0.000 0.444 133 D N -1.371 119.033 120.400 0.007 0.000 2.823 133 D HA 0.161 4.801 4.640 0.001 0.000 0.255 133 D C -2.224 174.081 176.300 0.007 0.000 1.257 133 D CA -1.297 52.710 54.000 0.011 0.000 0.803 133 D CB 0.872 41.684 40.800 0.021 0.000 1.384 133 D HN 0.070 nan 8.370 nan 0.000 0.541 134 P HA -0.087 nan 4.420 nan 0.000 0.222 134 P C 0.991 178.297 177.300 0.010 0.000 1.147 134 P CA 0.794 63.895 63.100 0.003 0.000 0.790 134 P CB 0.745 32.446 31.700 0.001 0.000 0.780 135 E N -0.213 119.996 120.200 0.015 0.000 2.170 135 E HA 0.016 4.366 4.350 0.001 0.000 0.191 135 E C 2.164 178.785 176.600 0.034 0.000 0.981 135 E CA 0.718 57.131 56.400 0.022 0.000 0.830 135 E CB -0.227 29.485 29.700 0.020 0.000 0.775 135 E HN 0.176 nan 8.360 nan 0.000 0.470 136 A N 0.861 123.702 122.820 0.035 0.000 1.930 136 A HA -0.069 4.252 4.320 0.001 0.000 0.215 136 A C 2.411 180.032 177.584 0.061 0.000 1.176 136 A CA 0.628 52.695 52.037 0.049 0.000 0.632 136 A CB -0.347 18.676 19.000 0.039 0.000 0.819 136 A HN 0.076 nan 8.150 nan 0.000 0.445 137 V N 0.069 120.003 119.914 0.033 0.000 2.343 137 V HA -0.246 3.875 4.120 0.001 0.000 0.247 137 V C 3.030 179.168 176.094 0.073 0.000 1.051 137 V CA 1.937 64.256 62.300 0.032 0.000 1.036 137 V CB -1.280 30.535 31.823 -0.014 0.000 0.654 137 V HN 0.582 nan 8.190 nan 0.000 0.451 138 A N -0.310 122.538 122.820 0.047 0.000 1.898 138 A HA -0.221 4.100 4.320 0.001 0.000 0.216 138 A C 2.576 180.189 177.584 0.049 0.000 1.181 138 A CA 2.162 54.221 52.037 0.037 0.000 0.620 138 A CB -0.791 18.223 19.000 0.022 0.000 0.819 138 A HN 0.514 nan 8.150 nan 0.000 0.442 139 S N -1.607 114.134 115.700 0.068 0.000 2.382 139 S HA -0.153 4.317 4.470 0.001 0.000 0.228 139 S C 1.774 176.431 174.600 0.096 0.000 1.027 139 S CA 1.550 59.792 58.200 0.070 0.000 0.991 139 S CB -0.529 62.717 63.200 0.077 0.000 0.823 139 S HN 0.541 nan 8.310 nan 0.000 0.469 140 F N 2.250 122.193 119.950 -0.012 0.000 2.113 140 F HA 0.165 4.693 4.527 0.001 0.000 0.297 140 F C 2.368 178.152 175.800 -0.027 0.000 1.103 140 F CA 1.074 59.066 58.000 -0.013 0.000 1.248 140 F CB -0.952 38.036 39.000 -0.020 0.000 0.999 140 F HN 0.276 nan 8.300 nan 0.000 0.475 141 A N 0.068 122.886 122.820 -0.002 0.000 1.877 141 A HA -0.259 4.061 4.320 0.001 0.000 0.216 141 A C 2.232 179.745 177.584 -0.118 0.000 1.186 141 A CA 1.824 53.804 52.037 -0.095 0.000 0.620 141 A CB -1.164 17.826 19.000 -0.017 0.000 0.822 141 A HN 0.578 nan 8.150 nan 0.000 0.443 142 E N -0.144 120.019 120.200 -0.061 0.000 2.065 142 E HA -0.304 4.046 4.350 0.001 0.000 0.201 142 E C 1.362 177.911 176.600 -0.085 0.000 1.016 142 E CA 1.828 58.198 56.400 -0.049 0.000 0.818 142 E CB -0.216 29.474 29.700 -0.017 0.000 0.749 142 E HN 0.565 nan 8.360 nan 0.000 0.453 143 D N -0.074 120.251 120.400 -0.125 0.000 2.117 143 D HA -0.122 4.518 4.640 0.001 0.000 0.198 143 D C 2.122 178.303 176.300 -0.200 0.000 0.982 143 D CA 0.932 54.846 54.000 -0.143 0.000 0.828 143 D CB -0.339 40.376 40.800 -0.141 0.000 0.967 143 D HN 0.112 nan 8.370 nan 0.000 0.464 144 V N 1.097 120.811 119.914 -0.333 0.000 2.295 144 V HA -0.220 3.901 4.120 0.001 0.000 0.246 144 V C 2.644 178.621 176.094 -0.195 0.000 1.049 144 V CA 1.153 63.267 62.300 -0.311 0.000 1.024 144 V CB -0.451 31.116 31.823 -0.428 0.000 0.648 144 V HN 0.200 nan 8.190 nan 0.000 0.447 145 L N -0.314 120.816 121.223 -0.154 0.000 2.079 145 L HA -0.196 4.144 4.340 0.001 0.000 0.210 145 L C 2.574 179.413 176.870 -0.053 0.000 1.081 145 L CA 1.353 56.142 54.840 -0.086 0.000 0.752 145 L CB -0.583 41.464 42.059 -0.021 0.000 0.896 145 L HN 0.266 nan 8.230 nan 0.000 0.433 146 K N -0.261 120.105 120.400 -0.057 0.000 2.362 146 K HA -0.098 4.222 4.320 0.001 0.000 0.200 146 K C 1.592 178.171 176.600 -0.035 0.000 1.046 146 K CA 0.893 57.161 56.287 -0.032 0.000 0.952 146 K CB -0.139 32.341 32.500 -0.033 0.000 0.753 146 K HN 0.400 nan 8.250 nan 0.000 0.466 147 Q N 0.032 119.795 119.800 -0.063 0.000 2.219 147 Q HA 0.254 4.595 4.340 0.001 0.000 0.209 147 Q C 0.712 176.671 176.000 -0.069 0.000 0.854 147 Q CA -0.040 55.730 55.803 -0.055 0.000 0.960 147 Q CB 0.562 29.264 28.738 -0.060 0.000 1.116 147 Q HN 0.245 nan 8.270 nan 0.000 0.500 148 L N 0.000 121.164 121.223 -0.099 0.000 2.949 148 L HA 0.000 4.340 4.340 0.001 0.000 0.249 148 L CA 0.000 54.739 54.840 -0.167 0.000 0.813 148 L CB 0.000 41.753 42.059 -0.511 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502