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 2oqa_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSFSLSGSS STSYSKFIGA LRKALPSXGT VYNITLLLSS ASGASRYTLM DATA SEQUENCE KLSNYDGKAI TVAIDVTNVY IMGYLVNSTS YFFNESDAKL ASQYVFAGST DATA SEQUENCE IVTLPYSGNY EKLQTAAGKI REKIPLGFPA LDSAITTLFH YDSTAAAAAF DATA SEQUENCE LVIIQTTAES SRFKYIEGQI IMRISKNGVP SLATISLENE WSALSKQIQL DATA SEQUENCE AQTNNXTFKT PVVIXXXXXX RVEIGNVGSK VVTKNIQLLL N 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.367 176.300 0.111 0.000 2.045 1 D CA 0.000 54.062 54.000 0.103 0.000 0.868 1 D CB 0.000 40.867 40.800 0.113 0.000 0.688 2 V N -1.860 118.142 119.914 0.148 0.000 3.103 2 V HA 1.005 5.131 4.120 0.010 0.000 0.318 2 V C -0.291 175.937 176.094 0.223 0.000 1.114 2 V CA -0.620 61.797 62.300 0.194 0.000 1.020 2 V CB 1.812 33.770 31.823 0.225 0.000 1.085 2 V HN 0.837 nan 8.190 nan 0.000 0.446 3 S N 1.123 116.970 115.700 0.245 0.000 2.541 3 S HA 0.816 5.292 4.470 0.010 0.000 0.271 3 S C -1.374 173.231 174.600 0.008 0.000 1.133 3 S CA -0.470 57.794 58.200 0.108 0.000 0.876 3 S CB 1.892 65.125 63.200 0.055 0.000 1.105 3 S HN 1.487 nan 8.310 nan 0.000 0.470 4 F N 1.431 121.090 119.950 -0.484 0.000 2.539 4 F HA 0.718 5.251 4.527 0.009 0.000 0.318 4 F C -0.861 174.713 175.800 -0.378 0.000 1.135 4 F CA -0.449 57.160 58.000 -0.651 0.000 0.915 4 F CB 2.216 40.338 39.000 -1.464 0.000 1.176 4 F HN 0.684 nan 8.300 nan 0.000 0.440 5 S N 6.788 121.946 115.700 -0.903 0.000 2.456 5 S HA 0.413 4.889 4.470 0.010 0.000 0.316 5 S C 1.033 175.023 174.600 -1.017 0.000 1.089 5 S CA -0.615 57.150 58.200 -0.725 0.000 1.101 5 S CB 1.399 64.377 63.200 -0.370 0.000 0.995 5 S HN 0.802 nan 8.310 nan 0.000 0.468 6 L N 2.114 122.850 121.223 -0.811 0.000 2.093 6 L HA -0.002 4.344 4.340 0.010 0.000 0.208 6 L C 1.608 178.365 176.870 -0.188 0.000 1.085 6 L CA 0.742 55.205 54.840 -0.628 0.000 0.755 6 L CB -0.095 41.487 42.059 -0.795 0.000 0.904 6 L HN 0.567 nan 8.230 nan 0.000 0.435 7 S N -0.091 115.539 115.700 -0.117 0.000 2.498 7 S HA 0.290 4.766 4.470 0.010 0.000 0.281 7 S C 1.093 175.691 174.600 -0.004 0.000 1.265 7 S CA 0.398 58.627 58.200 0.047 0.000 1.071 7 S CB 0.301 63.499 63.200 -0.002 0.000 0.894 7 S HN 0.604 nan 8.310 nan 0.000 0.491 8 G N 3.458 112.291 108.800 0.055 0.000 2.162 8 G HA2 -0.281 3.685 3.960 0.010 0.000 0.260 8 G HA3 -0.281 3.685 3.960 0.010 0.000 0.260 8 G C 0.209 175.152 174.900 0.072 0.000 0.976 8 G CA 0.353 45.478 45.100 0.041 0.000 0.655 8 G HN 1.571 nan 8.290 nan 0.000 0.533 9 S N -0.224 115.542 115.700 0.109 0.000 2.584 9 S HA 0.752 5.228 4.470 0.010 0.000 0.270 9 S C 0.411 175.201 174.600 0.317 0.000 1.346 9 S CA 0.798 59.132 58.200 0.224 0.000 1.018 9 S CB 1.937 65.300 63.200 0.272 0.000 0.899 9 S HN 1.999 nan 8.310 nan 0.000 0.542 10 S N -0.084 115.856 115.700 0.400 0.000 2.705 10 S HA 0.520 4.996 4.470 0.010 0.000 0.280 10 S C 0.934 175.761 174.600 0.378 0.000 1.174 10 S CA -0.243 58.123 58.200 0.276 0.000 0.823 10 S CB 0.767 64.070 63.200 0.173 0.000 1.162 10 S HN 1.158 nan 8.310 nan 0.000 0.487 11 S N 0.612 116.437 115.700 0.208 0.000 2.370 11 S HA -0.146 4.330 4.470 0.010 0.000 0.226 11 S C 1.663 176.434 174.600 0.285 0.000 1.033 11 S CA 1.971 60.322 58.200 0.252 0.000 1.011 11 S CB -1.655 61.614 63.200 0.116 0.000 0.852 11 S HN 0.789 nan 8.310 nan 0.000 0.457 12 T N 2.809 117.490 114.554 0.210 0.000 2.684 12 T HA -0.116 4.239 4.350 0.010 0.000 0.267 12 T C 2.390 177.224 174.700 0.223 0.000 1.036 12 T CA 1.980 64.186 62.100 0.177 0.000 1.148 12 T CB -0.772 68.173 68.868 0.130 0.000 0.863 12 T HN 0.803 nan 8.240 nan 0.000 0.436 13 S N 0.628 116.507 115.700 0.298 0.000 2.406 13 S HA -0.112 4.364 4.470 0.010 0.000 0.228 13 S C 1.946 176.837 174.600 0.484 0.000 1.020 13 S CA 0.690 59.104 58.200 0.357 0.000 0.965 13 S CB -0.798 62.610 63.200 0.346 0.000 0.798 13 S HN 0.560 nan 8.310 nan 0.000 0.488 14 Y N 2.694 123.228 120.300 0.391 0.000 2.163 14 Y HA -0.032 4.524 4.550 0.009 0.000 0.288 14 Y C 2.605 178.548 175.900 0.072 0.000 1.136 14 Y CA 1.550 59.705 58.100 0.092 0.000 1.147 14 Y CB -0.792 37.748 38.460 0.134 0.000 0.987 14 Y HN 0.303 nan 8.280 nan 0.000 0.509 15 S N 0.203 115.938 115.700 0.059 0.000 2.382 15 S HA -0.213 4.263 4.470 0.010 0.000 0.228 15 S C 1.994 176.542 174.600 -0.087 0.000 1.027 15 S CA 1.509 59.662 58.200 -0.078 0.000 0.991 15 S CB -0.350 62.878 63.200 0.047 0.000 0.823 15 S HN 0.454 nan 8.310 nan 0.000 0.469 16 K N 0.493 120.910 120.400 0.029 0.000 2.057 16 K HA -0.155 4.170 4.320 0.010 0.000 0.207 16 K C 1.941 178.560 176.600 0.033 0.000 1.049 16 K CA 1.466 57.780 56.287 0.046 0.000 0.931 16 K CB -0.309 32.258 32.500 0.111 0.000 0.714 16 K HN 0.350 nan 8.250 nan 0.000 0.440 17 F N 1.687 121.580 119.950 -0.095 0.000 2.102 17 F HA -0.200 4.333 4.527 0.009 0.000 0.298 17 F C 1.710 177.369 175.800 -0.235 0.000 1.105 17 F CA 1.248 59.169 58.000 -0.131 0.000 1.239 17 F CB -0.264 38.646 39.000 -0.149 0.000 0.991 17 F HN -0.031 nan 8.300 nan 0.000 0.474 18 I N 1.202 121.283 120.570 -0.814 0.000 2.286 18 I HA -0.182 3.993 4.170 0.010 0.000 0.248 18 I C 2.817 178.648 176.117 -0.476 0.000 1.115 18 I CA 1.466 62.252 61.300 -0.857 0.000 1.392 18 I CB -2.313 35.246 38.000 -0.735 0.000 1.065 18 I HN 0.360 nan 8.210 nan 0.000 0.418 19 G N 0.687 109.309 108.800 -0.297 0.000 2.418 19 G HA2 -0.199 3.767 3.960 0.010 0.000 0.217 19 G HA3 -0.199 3.767 3.960 0.010 0.000 0.217 19 G C 1.867 176.678 174.900 -0.149 0.000 1.158 19 G CA 0.961 45.959 45.100 -0.171 0.000 0.771 19 G HN 0.485 nan 8.290 nan 0.000 0.545 20 A N 0.353 123.086 122.820 -0.144 0.000 1.902 20 A HA 0.079 4.404 4.320 0.010 0.000 0.217 20 A C 2.339 179.853 177.584 -0.117 0.000 1.181 20 A CA 1.671 53.661 52.037 -0.078 0.000 0.623 20 A CB -0.424 18.582 19.000 0.010 0.000 0.818 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 L N 0.014 121.082 121.223 -0.258 0.000 2.017 21 L HA -0.129 4.216 4.340 0.010 0.000 0.208 21 L C 2.415 179.187 176.870 -0.163 0.000 1.073 21 L CA 2.004 56.698 54.840 -0.242 0.000 0.745 21 L CB -0.755 41.024 42.059 -0.467 0.000 0.894 21 L HN 0.365 nan 8.230 nan 0.000 0.432 22 R N -0.297 120.092 120.500 -0.185 0.000 2.096 22 R HA -0.204 4.141 4.340 0.010 0.000 0.240 22 R C 2.275 178.530 176.300 -0.075 0.000 1.139 22 R CA 2.073 58.101 56.100 -0.120 0.000 0.952 22 R CB -0.389 29.840 30.300 -0.119 0.000 0.854 22 R HN 0.375 nan 8.270 nan 0.000 0.436 23 K N -0.077 120.282 120.400 -0.069 0.000 2.211 23 K HA -0.024 4.302 4.320 0.010 0.000 0.203 23 K C 1.987 178.570 176.600 -0.028 0.000 1.050 23 K CA 1.069 57.331 56.287 -0.040 0.000 0.945 23 K CB 0.041 32.522 32.500 -0.032 0.000 0.732 23 K HN 0.172 nan 8.250 nan 0.000 0.451 24 A N 1.091 123.894 122.820 -0.029 0.000 2.014 24 A HA 0.013 4.339 4.320 0.010 0.000 0.218 24 A C 0.851 178.428 177.584 -0.012 0.000 1.163 24 A CA 0.420 52.451 52.037 -0.010 0.000 0.652 24 A CB -0.286 18.717 19.000 0.005 0.000 0.808 24 A HN 0.125 nan 8.150 nan 0.000 0.449 25 L N 2.287 123.497 121.223 -0.021 0.000 2.418 25 L HA 0.202 4.548 4.340 0.010 0.000 0.274 25 L C -1.925 174.932 176.870 -0.023 0.000 1.135 25 L CA -1.729 53.100 54.840 -0.019 0.000 0.870 25 L CB 0.307 42.355 42.059 -0.018 0.000 1.154 25 L HN 0.178 nan 8.230 nan 0.000 0.462 26 P HA 0.133 nan 4.420 nan 0.000 0.269 26 P C -0.717 176.564 177.300 -0.032 0.000 1.215 26 P CA -0.262 62.817 63.100 -0.035 0.000 0.780 26 P CB 1.234 32.905 31.700 -0.049 0.000 0.898 30 T N -2.841 111.694 114.554 -0.031 0.000 2.901 30 T HA 0.755 5.111 4.350 0.010 0.000 0.293 30 T C -1.351 173.323 174.700 -0.044 0.000 1.084 30 T CA -0.805 61.280 62.100 -0.024 0.000 1.008 30 T CB 2.013 70.874 68.868 -0.012 0.000 1.170 30 T HN 1.130 nan 8.240 nan 0.000 0.509 31 V N 2.321 122.220 119.914 -0.025 0.000 2.569 31 V HA 0.374 4.500 4.120 0.010 0.000 0.301 31 V C -0.959 175.167 176.094 0.054 0.000 1.044 31 V CA -0.774 61.492 62.300 -0.057 0.000 0.874 31 V CB 0.716 32.526 31.823 -0.022 0.000 1.002 31 V HN 0.999 nan 8.190 nan 0.000 0.424 32 Y N 4.238 124.543 120.300 0.009 0.000 3.396 32 Y HA -0.288 4.268 4.550 0.009 0.000 0.214 32 Y C 1.375 177.287 175.900 0.020 0.000 1.203 32 Y CA 1.079 59.191 58.100 0.021 0.000 1.401 32 Y CB -1.696 36.786 38.460 0.038 0.000 1.409 32 Y HN 1.023 nan 8.280 nan 0.000 0.594 33 N N -1.449 117.305 118.700 0.089 0.000 2.878 33 N HA -0.222 4.524 4.740 0.010 0.000 0.247 33 N C -0.671 174.875 175.510 0.060 0.000 1.021 33 N CA 1.359 54.447 53.050 0.063 0.000 0.873 33 N CB -1.053 37.478 38.487 0.073 0.000 1.128 33 N HN 0.627 nan 8.380 nan 0.000 0.571 34 I N 0.696 121.308 120.570 0.071 0.000 2.377 34 I HA 0.221 4.397 4.170 0.010 0.000 0.293 34 I C 0.609 176.744 176.117 0.030 0.000 0.987 34 I CA -0.673 60.659 61.300 0.055 0.000 1.185 34 I CB 1.566 39.610 38.000 0.074 0.000 1.341 34 I HN -0.070 nan 8.210 nan 0.000 0.455 35 T N 6.819 121.384 114.554 0.018 0.000 2.822 35 T HA 0.059 4.415 4.350 0.010 0.000 0.288 35 T C -0.258 174.448 174.700 0.011 0.000 0.991 35 T CA 0.092 62.197 62.100 0.008 0.000 1.176 35 T CB -0.011 68.859 68.868 0.004 0.000 0.951 35 T HN 0.215 nan 8.240 nan 0.000 0.526 36 L N 5.974 127.194 121.223 -0.005 0.000 2.264 36 L HA 0.475 4.821 4.340 0.010 0.000 0.289 36 L C -0.286 176.576 176.870 -0.015 0.000 1.044 36 L CA -0.340 54.491 54.840 -0.016 0.000 0.807 36 L CB 0.438 42.477 42.059 -0.033 0.000 1.192 36 L HN 0.558 nan 8.230 nan 0.000 0.425 37 L N 4.688 125.909 121.223 -0.004 0.000 2.472 37 L HA 0.216 4.562 4.340 0.010 0.000 0.260 37 L C 0.100 176.950 176.870 -0.033 0.000 1.209 37 L CA -0.519 54.319 54.840 -0.003 0.000 0.817 37 L CB 0.273 42.354 42.059 0.037 0.000 1.106 37 L HN 0.515 nan 8.230 nan 0.000 0.479 38 L N 0.820 122.018 121.223 -0.043 0.000 2.456 38 L HA 0.015 4.361 4.340 0.010 0.000 0.272 38 L C 1.396 178.226 176.870 -0.067 0.000 1.189 38 L CA -0.039 54.766 54.840 -0.059 0.000 0.846 38 L CB 1.040 43.056 42.059 -0.071 0.000 1.111 38 L HN 0.836 nan 8.230 nan 0.000 0.475 39 S N -0.300 115.359 115.700 -0.069 0.000 2.470 39 S HA 0.024 4.500 4.470 0.010 0.000 0.225 39 S C 0.597 175.151 174.600 -0.077 0.000 1.006 39 S CA 0.213 58.369 58.200 -0.073 0.000 0.934 39 S CB -0.009 63.151 63.200 -0.067 0.000 0.778 39 S HN 0.748 nan 8.310 nan 0.000 0.517 40 S N -0.345 115.308 115.700 -0.080 0.000 2.570 40 S HA 0.865 5.341 4.470 0.010 0.000 0.270 40 S C -0.980 173.557 174.600 -0.106 0.000 1.149 40 S CA -0.406 57.742 58.200 -0.088 0.000 0.837 40 S CB 1.461 64.617 63.200 -0.073 0.000 1.124 40 S HN 1.172 nan 8.310 nan 0.000 0.465 41 A N 0.881 123.622 122.820 -0.131 0.000 2.610 41 A HA 0.922 5.247 4.320 0.010 0.000 0.291 41 A C -0.593 176.876 177.584 -0.192 0.000 1.086 41 A CA -0.300 51.637 52.037 -0.166 0.000 0.677 41 A CB 1.144 20.017 19.000 -0.212 0.000 1.278 41 A HN 2.168 nan 8.150 nan 0.000 0.414 42 S N 0.000 115.572 115.700 -0.214 0.000 2.548 42 S HA 0.867 5.343 4.470 0.010 0.000 0.286 42 S C 0.576 174.950 174.600 -0.377 0.000 1.098 42 S CA 0.435 58.489 58.200 -0.243 0.000 0.930 42 S CB 1.109 64.213 63.200 -0.159 0.000 1.070 42 S HN 2.852 nan 8.310 nan 0.000 0.480 43 G N 1.841 110.261 108.800 -0.633 0.000 2.564 43 G HA2 -0.016 3.949 3.960 0.010 0.000 0.273 43 G HA3 -0.016 3.949 3.960 0.010 0.000 0.273 43 G C 1.038 175.469 174.900 -0.783 0.000 1.242 43 G CA 0.467 44.847 45.100 -1.200 0.000 0.951 43 G HN 1.963 nan 8.290 nan 0.000 0.564 44 A N -0.619 121.970 122.820 -0.386 0.000 2.019 44 A HA 0.167 4.493 4.320 0.010 0.000 0.219 44 A C 2.725 180.277 177.584 -0.053 0.000 1.164 44 A CA 3.220 55.258 52.037 0.002 0.000 0.644 44 A CB -0.782 18.272 19.000 0.090 0.000 0.805 44 A HN 2.260 nan 8.150 nan 0.000 0.449 45 S N -0.684 114.919 115.700 -0.162 0.000 2.555 45 S HA -0.084 4.391 4.470 0.010 0.000 0.230 45 S C 1.678 176.118 174.600 -0.267 0.000 0.978 45 S CA 0.918 59.024 58.200 -0.157 0.000 0.934 45 S CB -0.395 62.728 63.200 -0.129 0.000 0.766 45 S HN 0.617 nan 8.310 nan 0.000 0.533 46 R N -0.222 119.981 120.500 -0.494 0.000 2.307 46 R HA 0.153 4.498 4.340 0.010 0.000 0.199 46 R C -0.787 174.900 176.300 -1.022 0.000 1.000 46 R CA 0.433 56.060 56.100 -0.787 0.000 1.023 46 R CB 0.051 29.759 30.300 -0.988 0.000 0.908 46 R HN 0.511 nan 8.270 nan 0.000 0.473 47 Y N -1.561 118.715 120.300 -0.040 0.000 2.485 47 Y HA 0.404 4.960 4.550 0.010 0.000 0.345 47 Y C -0.131 175.769 175.900 -0.000 0.000 0.998 47 Y CA -1.068 57.026 58.100 -0.009 0.000 1.059 47 Y CB 2.206 40.657 38.460 -0.015 0.000 1.234 47 Y HN -0.275 nan 8.280 nan 0.000 0.461 48 T N 3.789 118.446 114.554 0.172 0.000 2.856 48 T HA 0.638 4.994 4.350 0.010 0.000 0.283 48 T C -0.649 174.145 174.700 0.157 0.000 1.008 48 T CA -0.746 61.428 62.100 0.124 0.000 0.997 48 T CB 0.779 69.700 68.868 0.087 0.000 0.992 48 T HN 0.364 nan 8.240 nan 0.000 0.454 49 L N 3.047 124.358 121.223 0.147 0.000 2.325 49 L HA 0.673 5.019 4.340 0.010 0.000 0.278 49 L C -0.215 176.771 176.870 0.193 0.000 1.023 49 L CA -0.807 54.143 54.840 0.183 0.000 0.811 49 L CB 1.692 43.865 42.059 0.190 0.000 1.249 49 L HN 0.490 nan 8.230 nan 0.000 0.431 50 M N 4.231 123.964 119.600 0.222 0.000 2.106 50 M HA 0.343 4.828 4.480 0.010 0.000 0.288 50 M C -1.113 175.296 176.300 0.181 0.000 0.941 50 M CA -0.588 54.851 55.300 0.231 0.000 0.934 50 M CB 1.422 34.186 32.600 0.273 0.000 1.551 50 M HN 0.474 nan 8.290 nan 0.000 0.437 51 K N 5.552 126.033 120.400 0.134 0.000 2.258 51 K HA 0.558 4.884 4.320 0.010 0.000 0.284 51 K C -1.727 174.868 176.600 -0.008 0.000 1.051 51 K CA -0.332 55.995 56.287 0.067 0.000 0.923 51 K CB 0.746 33.277 32.500 0.052 0.000 1.046 51 K HN 0.785 nan 8.250 nan 0.000 0.474 52 L N 2.931 124.132 121.223 -0.037 0.000 2.356 52 L HA 0.370 4.716 4.340 0.010 0.000 0.277 52 L C -0.697 176.086 176.870 -0.147 0.000 0.996 52 L CA -0.741 54.032 54.840 -0.111 0.000 0.822 52 L CB 2.160 44.167 42.059 -0.086 0.000 1.256 52 L HN 0.582 nan 8.230 nan 0.000 0.413 53 S N 1.625 117.190 115.700 -0.226 0.000 2.500 53 S HA 0.426 4.902 4.470 0.010 0.000 0.301 53 S C -0.416 173.995 174.600 -0.315 0.000 1.092 53 S CA -0.906 57.147 58.200 -0.244 0.000 1.030 53 S CB 1.699 64.766 63.200 -0.221 0.000 1.031 53 S HN 0.748 nan 8.310 nan 0.000 0.483 54 N N 1.053 119.572 118.700 -0.303 0.000 2.327 54 N HA 0.118 4.864 4.740 0.010 0.000 0.257 54 N C 0.479 175.823 175.510 -0.276 0.000 1.281 54 N CA -0.284 52.564 53.050 -0.337 0.000 0.942 54 N CB -0.198 38.124 38.487 -0.275 0.000 1.199 54 N HN 0.485 nan 8.380 nan 0.000 0.532 55 Y N -1.056 119.161 120.300 -0.139 0.000 2.256 55 Y HA -0.107 4.449 4.550 0.010 0.000 0.288 55 Y C 1.266 177.094 175.900 -0.119 0.000 1.155 55 Y CA 1.464 59.496 58.100 -0.115 0.000 1.203 55 Y CB -0.349 38.067 38.460 -0.073 0.000 0.980 55 Y HN 0.505 nan 8.280 nan 0.000 0.530 56 D N -1.286 119.122 120.400 0.013 0.000 2.349 56 D HA 0.108 4.754 4.640 0.010 0.000 0.224 56 D C 1.865 178.098 176.300 -0.111 0.000 1.029 56 D CA 1.048 55.019 54.000 -0.049 0.000 0.879 56 D CB -0.184 40.575 40.800 -0.069 0.000 0.906 56 D HN 0.422 nan 8.370 nan 0.000 0.528 57 G N 0.778 109.493 108.800 -0.142 0.000 2.159 57 G HA2 -0.270 3.696 3.960 0.010 0.000 0.256 57 G HA3 -0.270 3.696 3.960 0.010 0.000 0.256 57 G C 0.270 175.034 174.900 -0.226 0.000 0.977 57 G CA -0.196 44.808 45.100 -0.159 0.000 0.652 57 G HN 0.155 nan 8.290 nan 0.000 0.531 58 K N 0.779 120.960 120.400 -0.365 0.000 2.339 58 K HA 0.643 4.969 4.320 0.010 0.000 0.286 58 K C 0.403 176.739 176.600 -0.439 0.000 1.050 58 K CA 0.620 56.517 56.287 -0.650 0.000 0.956 58 K CB 1.480 33.189 32.500 -1.318 0.000 0.990 58 K HN 0.759 nan 8.250 nan 0.000 0.475 59 A N 4.063 126.770 122.820 -0.189 0.000 2.355 59 A HA 0.785 5.111 4.320 0.010 0.000 0.324 59 A C -0.147 177.520 177.584 0.138 0.000 1.117 59 A CA -0.932 51.087 52.037 -0.030 0.000 0.785 59 A CB 0.766 19.752 19.000 -0.024 0.000 1.254 59 A HN 0.789 nan 8.150 nan 0.000 0.453 60 I N -1.686 118.924 120.570 0.066 0.000 2.892 60 I HA 0.813 4.989 4.170 0.010 0.000 0.306 60 I C -0.747 175.402 176.117 0.054 0.000 1.078 60 I CA -0.614 60.739 61.300 0.089 0.000 1.032 60 I CB 2.519 40.554 38.000 0.058 0.000 1.229 60 I HN 0.378 nan 8.210 nan 0.000 0.435 61 T N 3.476 118.060 114.554 0.051 0.000 2.792 61 T HA 0.547 4.903 4.350 0.010 0.000 0.280 61 T C -0.365 174.468 174.700 0.221 0.000 0.990 61 T CA -0.444 61.723 62.100 0.112 0.000 0.960 61 T CB 1.721 70.660 68.868 0.119 0.000 0.939 61 T HN 0.416 nan 8.240 nan 0.000 0.439 62 V N 2.598 122.679 119.914 0.279 0.000 2.435 62 V HA 0.745 4.871 4.120 0.010 0.000 0.290 62 V C 0.324 176.633 176.094 0.358 0.000 1.030 62 V CA -1.015 61.481 62.300 0.325 0.000 0.881 62 V CB 1.423 33.386 31.823 0.233 0.000 0.983 62 V HN 1.069 nan 8.190 nan 0.000 0.445 63 A N 6.275 129.303 122.820 0.348 0.000 2.290 63 A HA 0.839 5.165 4.320 0.010 0.000 0.310 63 A C -0.561 177.163 177.584 0.234 0.000 1.202 63 A CA -0.393 51.761 52.037 0.194 0.000 0.837 63 A CB 0.261 19.239 19.000 -0.037 0.000 1.139 63 A HN 0.775 nan 8.150 nan 0.000 0.509 64 I N 1.898 122.624 120.570 0.260 0.000 2.465 64 I HA 0.207 4.383 4.170 0.010 0.000 0.291 64 I C -0.576 175.749 176.117 0.346 0.000 1.014 64 I CA -0.757 60.708 61.300 0.275 0.000 1.093 64 I CB 1.975 40.094 38.000 0.198 0.000 1.267 64 I HN 0.596 nan 8.210 nan 0.000 0.431 65 D N 5.363 125.972 120.400 0.348 0.000 2.358 65 D HA 0.040 4.686 4.640 0.010 0.000 0.258 65 D C 1.148 177.490 176.300 0.069 0.000 1.223 65 D CA -0.092 54.048 54.000 0.234 0.000 0.886 65 D CB 1.698 42.634 40.800 0.226 0.000 1.120 65 D HN 0.434 nan 8.370 nan 0.000 0.482 66 V N 2.241 122.129 119.914 -0.042 0.000 2.913 66 V HA -0.160 3.966 4.120 0.010 0.000 0.260 66 V C 1.951 178.022 176.094 -0.037 0.000 1.098 66 V CA 1.980 64.257 62.300 -0.039 0.000 1.121 66 V CB -1.324 30.450 31.823 -0.082 0.000 0.714 66 V HN 0.666 nan 8.190 nan 0.000 0.487 67 T N -0.488 114.023 114.554 -0.072 0.000 2.995 67 T HA -0.048 4.308 4.350 0.010 0.000 0.269 67 T C 1.247 175.931 174.700 -0.025 0.000 1.091 67 T CA 1.462 63.521 62.100 -0.069 0.000 1.128 67 T CB -0.508 68.295 68.868 -0.109 0.000 0.891 67 T HN 0.748 nan 8.240 nan 0.000 0.492 68 N N -0.658 118.035 118.700 -0.011 0.000 1.986 68 N HA 0.123 4.869 4.740 0.010 0.000 0.227 68 N C 0.395 176.035 175.510 0.216 0.000 1.387 68 N CA 0.323 53.416 53.050 0.071 0.000 0.810 68 N CB 0.161 38.411 38.487 -0.396 0.000 1.140 68 N HN 0.312 nan 8.380 nan 0.000 0.504 69 V N -0.592 119.408 119.914 0.143 0.000 3.774 69 V HA -0.281 3.844 4.120 0.010 0.000 0.216 69 V C -0.677 175.575 176.094 0.263 0.000 0.441 69 V CA 1.002 63.377 62.300 0.124 0.000 0.985 69 V CB -3.060 28.739 31.823 -0.041 0.000 1.085 69 V HN 0.287 nan 8.190 nan 0.000 1.240 70 Y N -0.123 120.222 120.300 0.075 0.000 2.319 70 Y HA 0.570 5.126 4.550 0.009 0.000 0.328 70 Y C 0.899 176.900 175.900 0.168 0.000 1.133 70 Y CA -1.882 56.272 58.100 0.090 0.000 1.265 70 Y CB 0.559 39.079 38.460 0.100 0.000 1.218 70 Y HN 0.245 nan 8.280 nan 0.000 0.508 71 I N 4.665 125.432 120.570 0.328 0.000 2.496 71 I HA -0.060 4.116 4.170 0.010 0.000 0.285 71 I C 1.074 177.471 176.117 0.468 0.000 1.080 71 I CA 0.081 61.601 61.300 0.367 0.000 1.404 71 I CB 0.790 39.021 38.000 0.385 0.000 1.403 71 I HN 0.634 nan 8.210 nan 0.000 0.539 72 M N 4.146 123.960 119.600 0.357 0.000 2.545 72 M HA 0.290 4.776 4.480 0.010 0.000 0.264 72 M C 0.833 177.208 176.300 0.125 0.000 1.155 72 M CA 0.397 55.916 55.300 0.365 0.000 1.162 72 M CB -0.206 32.590 32.600 0.328 0.000 1.330 72 M HN 0.794 nan 8.290 nan 0.000 0.479 73 G N -0.277 108.480 108.800 -0.072 0.000 2.317 73 G HA2 0.381 4.347 3.960 0.010 0.000 0.293 73 G HA3 0.381 4.347 3.960 0.010 0.000 0.293 73 G C -2.265 172.623 174.900 -0.020 0.000 1.287 73 G CA -0.626 44.252 45.100 -0.369 0.000 0.850 73 G HN 0.297 nan 8.290 nan 0.000 0.515 74 Y N -1.656 118.475 120.300 -0.282 0.000 2.609 74 Y HA 0.848 5.404 4.550 0.009 0.000 0.336 74 Y C -1.621 173.987 175.900 -0.486 0.000 1.129 74 Y CA -1.722 56.270 58.100 -0.182 0.000 1.040 74 Y CB 1.738 40.156 38.460 -0.071 0.000 1.310 74 Y HN 0.968 nan 8.280 nan 0.000 0.460 75 L N 3.305 124.077 121.223 -0.752 0.000 2.322 75 L HA 0.873 5.218 4.340 0.010 0.000 0.281 75 L C -1.587 175.086 176.870 -0.328 0.000 1.014 75 L CA -0.827 53.480 54.840 -0.889 0.000 0.815 75 L CB 1.641 42.794 42.059 -1.511 0.000 1.247 75 L HN 0.812 nan 8.230 nan 0.000 0.421 76 V N 6.589 126.344 119.914 -0.266 0.000 2.760 76 V HA 0.601 4.727 4.120 0.010 0.000 0.309 76 V C -0.130 175.847 176.094 -0.194 0.000 1.077 76 V CA -0.314 61.904 62.300 -0.137 0.000 0.910 76 V CB 1.610 33.395 31.823 -0.063 0.000 1.008 76 V HN 1.064 nan 8.190 nan 0.000 0.424 77 N N 4.180 122.785 118.700 -0.158 0.000 1.347 77 N HA -0.236 4.510 4.740 0.010 0.000 0.141 77 N C 0.833 176.266 175.510 -0.129 0.000 0.677 77 N CA 2.008 54.980 53.050 -0.130 0.000 1.016 77 N CB -1.286 37.107 38.487 -0.157 0.000 1.268 77 N HN 0.828 nan 8.380 nan 0.000 0.487 78 S N 0.028 115.648 115.700 -0.134 0.000 2.664 78 S HA 0.337 4.813 4.470 0.010 0.000 0.245 78 S C -0.499 173.993 174.600 -0.180 0.000 1.019 78 S CA -0.151 57.971 58.200 -0.129 0.000 0.996 78 S CB 0.678 63.825 63.200 -0.088 0.000 0.878 78 S HN 0.474 nan 8.310 nan 0.000 0.493 79 T N 2.675 117.076 114.554 -0.255 0.000 2.824 79 T HA 0.501 4.856 4.350 0.010 0.000 0.282 79 T C -0.180 174.194 174.700 -0.543 0.000 0.993 79 T CA -0.651 61.212 62.100 -0.396 0.000 0.967 79 T CB 1.645 70.240 68.868 -0.454 0.000 0.960 79 T HN 0.226 nan 8.240 nan 0.000 0.441 80 S N 2.253 117.625 115.700 -0.546 0.000 2.509 80 S HA 0.716 5.192 4.470 0.010 0.000 0.297 80 S C -1.330 172.799 174.600 -0.786 0.000 1.118 80 S CA -0.853 56.990 58.200 -0.595 0.000 1.074 80 S CB 0.679 63.798 63.200 -0.135 0.000 1.038 80 S HN 0.594 nan 8.310 nan 0.000 0.498 81 Y N 1.135 120.944 120.300 -0.818 0.000 2.328 81 Y HA 0.621 5.175 4.550 0.008 0.000 0.336 81 Y C -0.767 174.737 175.900 -0.660 0.000 0.960 81 Y CA -0.942 56.766 58.100 -0.653 0.000 1.134 81 Y CB 1.236 39.217 38.460 -0.798 0.000 1.166 81 Y HN 0.664 nan 8.280 nan 0.000 0.464 82 F N 2.456 122.335 119.950 -0.119 0.000 2.532 82 F HA 0.502 5.034 4.527 0.008 0.000 0.321 82 F C -0.400 175.335 175.800 -0.108 0.000 1.089 82 F CA -1.228 56.699 58.000 -0.123 0.000 0.926 82 F CB 0.965 39.927 39.000 -0.062 0.000 1.168 82 F HN 0.259 nan 8.300 nan 0.000 0.459 83 F N 1.049 121.094 119.950 0.158 0.000 2.595 83 F HA -0.021 4.511 4.527 0.008 0.000 0.359 83 F C 0.995 176.841 175.800 0.076 0.000 1.147 83 F CA -0.322 57.714 58.000 0.059 0.000 1.341 83 F CB 0.174 39.197 39.000 0.038 0.000 1.104 83 F HN 0.375 nan 8.300 nan 0.000 0.603 84 N N 2.868 121.727 118.700 0.264 0.000 2.807 84 N HA 0.157 4.903 4.740 0.010 0.000 0.259 84 N C -1.178 174.412 175.510 0.134 0.000 1.149 84 N CA -0.095 53.044 53.050 0.148 0.000 1.042 84 N CB -0.348 38.191 38.487 0.086 0.000 1.367 84 N HN 0.658 nan 8.380 nan 0.000 0.516 85 E N -0.336 119.950 120.200 0.143 0.000 2.390 85 E HA 0.171 4.527 4.350 0.010 0.000 0.280 85 E C -0.123 176.539 176.600 0.105 0.000 0.992 85 E CA -0.808 55.661 56.400 0.116 0.000 0.790 85 E CB 0.386 30.162 29.700 0.127 0.000 1.248 85 E HN 0.221 nan 8.360 nan 0.000 0.447 86 S N 1.415 117.163 115.700 0.080 0.000 2.382 86 S HA -0.201 4.275 4.470 0.010 0.000 0.228 86 S C 0.983 175.629 174.600 0.077 0.000 1.027 86 S CA 1.707 59.943 58.200 0.061 0.000 0.991 86 S CB -0.380 62.849 63.200 0.048 0.000 0.823 86 S HN 0.530 nan 8.310 nan 0.000 0.469 87 D N 2.048 122.515 120.400 0.112 0.000 2.219 87 D HA 0.187 4.833 4.640 0.010 0.000 0.205 87 D C 2.114 178.516 176.300 0.171 0.000 0.970 87 D CA 1.183 55.270 54.000 0.144 0.000 0.851 87 D CB -0.448 40.447 40.800 0.158 0.000 0.943 87 D HN 0.574 nan 8.370 nan 0.000 0.488 88 A N 0.385 123.312 122.820 0.179 0.000 1.935 88 A HA -0.080 4.246 4.320 0.010 0.000 0.214 88 A C 2.075 179.633 177.584 -0.043 0.000 1.178 88 A CA 1.217 53.374 52.037 0.200 0.000 0.640 88 A CB -0.223 18.992 19.000 0.358 0.000 0.825 88 A HN 0.063 nan 8.150 nan 0.000 0.447 89 K N -0.261 120.110 120.400 -0.048 0.000 2.063 89 K HA -0.140 4.186 4.320 0.010 0.000 0.208 89 K C 1.785 178.264 176.600 -0.202 0.000 1.048 89 K CA 1.524 57.708 56.287 -0.171 0.000 0.928 89 K CB -0.446 32.008 32.500 -0.077 0.000 0.713 89 K HN 0.352 nan 8.250 nan 0.000 0.442 90 L N 0.500 121.686 121.223 -0.062 0.000 1.989 90 L HA -0.121 4.224 4.340 0.010 0.000 0.211 90 L C 2.128 179.000 176.870 0.004 0.000 1.071 90 L CA 2.314 57.169 54.840 0.025 0.000 0.749 90 L CB -1.031 41.114 42.059 0.144 0.000 0.890 90 L HN 0.229 nan 8.230 nan 0.000 0.431 91 A N -0.596 122.170 122.820 -0.089 0.000 1.948 91 A HA -0.286 4.039 4.320 0.010 0.000 0.220 91 A C 2.474 179.745 177.584 -0.522 0.000 1.177 91 A CA 2.358 54.125 52.037 -0.450 0.000 0.636 91 A CB -1.356 17.335 19.000 -0.514 0.000 0.815 91 A HN 0.738 nan 8.150 nan 0.000 0.449 92 S N -0.591 114.596 115.700 -0.854 0.000 2.469 92 S HA -0.201 4.274 4.470 0.010 0.000 0.238 92 S C 1.644 175.946 174.600 -0.496 0.000 0.998 92 S CA 1.348 58.919 58.200 -1.048 0.000 0.957 92 S CB -0.482 61.862 63.200 -1.426 0.000 0.764 92 S HN 0.722 nan 8.310 nan 0.000 0.514 93 Q N -1.015 118.527 119.800 -0.430 0.000 2.432 93 Q HA 0.113 4.459 4.340 0.010 0.000 0.205 93 Q C 0.642 176.257 176.000 -0.642 0.000 0.945 93 Q CA 0.879 56.367 55.803 -0.525 0.000 0.924 93 Q CB -0.047 28.300 28.738 -0.651 0.000 1.016 93 Q HN 0.795 nan 8.270 nan 0.000 0.503 94 Y N -1.434 118.780 120.300 -0.143 0.000 2.452 94 Y HA 0.154 4.710 4.550 0.010 0.000 0.262 94 Y C 0.536 176.367 175.900 -0.114 0.000 1.089 94 Y CA -0.610 57.448 58.100 -0.070 0.000 1.262 94 Y CB 1.028 39.525 38.460 0.061 0.000 1.236 94 Y HN -0.116 nan 8.280 nan 0.000 0.512 95 V N -4.469 115.371 119.914 -0.124 0.000 2.960 95 V HA 0.525 4.651 4.120 0.010 0.000 0.315 95 V C -0.256 175.732 176.094 -0.177 0.000 1.087 95 V CA -1.568 60.551 62.300 -0.302 0.000 0.982 95 V CB 1.519 32.905 31.823 -0.729 0.000 1.039 95 V HN 0.199 nan 8.190 nan 0.000 0.437 96 F N -0.210 119.787 119.950 0.078 0.000 3.039 96 F HA -0.112 4.420 4.527 0.009 0.000 0.287 96 F C 1.002 176.815 175.800 0.022 0.000 0.956 96 F CA 0.266 58.297 58.000 0.051 0.000 0.971 96 F CB -2.080 36.958 39.000 0.062 0.000 0.943 96 F HN 1.089 nan 8.300 nan 0.000 0.766 97 A N 0.277 123.182 122.820 0.142 0.000 2.520 97 A HA 0.473 4.799 4.320 0.010 0.000 0.245 97 A C 1.595 179.212 177.584 0.056 0.000 1.072 97 A CA 0.969 53.044 52.037 0.062 0.000 0.761 97 A CB -0.077 18.945 19.000 0.036 0.000 1.004 97 A HN 2.181 nan 8.150 nan 0.000 0.499 98 G N 1.434 110.247 108.800 0.022 0.000 2.241 98 G HA2 -0.200 3.766 3.960 0.010 0.000 0.244 98 G HA3 -0.200 3.766 3.960 0.010 0.000 0.244 98 G C 0.731 175.627 174.900 -0.007 0.000 0.998 98 G CA 0.824 45.927 45.100 0.004 0.000 0.621 98 G HN 2.176 nan 8.290 nan 0.000 0.519 99 S N 0.242 115.948 115.700 0.011 0.000 2.593 99 S HA 0.553 5.029 4.470 0.010 0.000 0.269 99 S C 0.274 174.838 174.600 -0.060 0.000 1.334 99 S CA 0.773 58.953 58.200 -0.033 0.000 1.015 99 S CB 1.406 64.592 63.200 -0.024 0.000 0.912 99 S HN 0.636 nan 8.310 nan 0.000 0.541 100 T N 2.506 116.991 114.554 -0.114 0.000 2.749 100 T HA 0.361 4.717 4.350 0.010 0.000 0.295 100 T C 0.140 174.729 174.700 -0.185 0.000 0.936 100 T CA -0.261 61.759 62.100 -0.134 0.000 1.060 100 T CB -0.233 68.547 68.868 -0.146 0.000 0.904 100 T HN 0.516 nan 8.240 nan 0.000 0.500 101 I N 3.645 124.137 120.570 -0.130 0.000 2.371 101 I HA 0.331 4.506 4.170 0.010 0.000 0.290 101 I C -0.205 175.807 176.117 -0.174 0.000 1.028 101 I CA -0.563 60.675 61.300 -0.103 0.000 1.345 101 I CB 1.055 39.027 38.000 -0.047 0.000 1.407 101 I HN 0.238 nan 8.210 nan 0.000 0.501 102 V N 4.998 124.750 119.914 -0.270 0.000 2.487 102 V HA 0.287 4.413 4.120 0.010 0.000 0.298 102 V C 0.050 176.082 176.094 -0.103 0.000 1.028 102 V CA -0.641 61.505 62.300 -0.257 0.000 0.860 102 V CB 1.975 33.491 31.823 -0.511 0.000 0.991 102 V HN 0.711 nan 8.190 nan 0.000 0.427 103 T N 6.368 120.904 114.554 -0.031 0.000 2.794 103 T HA 0.510 4.865 4.350 0.010 0.000 0.296 103 T C 0.074 174.775 174.700 0.002 0.000 0.949 103 T CA -0.154 61.955 62.100 0.016 0.000 1.101 103 T CB 0.424 69.300 68.868 0.014 0.000 0.905 103 T HN 0.337 nan 8.240 nan 0.000 0.516 104 L N 5.635 126.843 121.223 -0.025 0.000 2.452 104 L HA 0.262 4.607 4.340 0.010 0.000 0.267 104 L C -1.155 175.544 176.870 -0.286 0.000 1.188 104 L CA -1.861 52.874 54.840 -0.175 0.000 0.821 104 L CB 0.442 42.340 42.059 -0.267 0.000 1.102 104 L HN 0.452 nan 8.230 nan 0.000 0.470 105 P HA 0.056 nan 4.420 nan 0.000 0.253 105 P C -1.451 175.779 177.300 -0.117 0.000 1.508 105 P CA 0.329 63.312 63.100 -0.196 0.000 0.883 105 P CB -0.342 31.347 31.700 -0.019 0.000 1.519 106 Y N -3.516 116.892 120.300 0.180 0.000 2.641 106 Y HA 0.519 5.074 4.550 0.010 0.000 0.333 106 Y C 0.206 176.178 175.900 0.120 0.000 1.174 106 Y CA -1.880 56.295 58.100 0.124 0.000 1.057 106 Y CB -0.079 38.447 38.460 0.110 0.000 1.322 106 Y HN -0.146 nan 8.280 nan 0.000 0.457 107 S N -0.182 115.630 115.700 0.186 0.000 2.641 107 S HA 0.532 5.008 4.470 0.010 0.000 0.261 107 S C 1.004 175.330 174.600 -0.458 0.000 1.257 107 S CA -0.076 58.116 58.200 -0.014 0.000 0.983 107 S CB 0.886 64.067 63.200 -0.032 0.000 0.990 107 S HN 1.452 nan 8.310 nan 0.000 0.572 108 G N -0.006 108.225 108.800 -0.948 0.000 3.042 108 G HA2 0.123 4.088 3.960 0.010 0.000 0.212 108 G HA3 0.123 4.088 3.960 0.010 0.000 0.212 108 G C 0.276 174.688 174.900 -0.813 0.000 1.166 108 G CA -0.267 43.860 45.100 -1.621 0.000 0.767 108 G HN 0.940 nan 8.290 nan 0.000 0.546 109 N N -1.477 116.931 118.700 -0.487 0.000 2.503 109 N HA 0.141 4.887 4.740 0.010 0.000 0.267 109 N C 0.771 176.138 175.510 -0.238 0.000 1.214 109 N CA -0.629 52.194 53.050 -0.377 0.000 0.959 109 N CB 0.812 39.183 38.487 -0.193 0.000 1.142 109 N HN -0.035 nan 8.380 nan 0.000 0.455 110 Y N 0.123 120.327 120.300 -0.160 0.000 2.165 110 Y HA -0.162 4.394 4.550 0.009 0.000 0.286 110 Y C 2.059 177.911 175.900 -0.081 0.000 1.155 110 Y CA 1.301 59.336 58.100 -0.109 0.000 1.164 110 Y CB -0.307 38.111 38.460 -0.070 0.000 0.978 110 Y HN 0.657 nan 8.280 nan 0.000 0.513 111 E N 0.086 120.347 120.200 0.102 0.000 2.077 111 E HA -0.168 4.187 4.350 0.010 0.000 0.193 111 E C 2.097 178.711 176.600 0.024 0.000 0.989 111 E CA 1.008 57.440 56.400 0.053 0.000 0.800 111 E CB -0.072 29.654 29.700 0.044 0.000 0.746 111 E HN 0.361 nan 8.360 nan 0.000 0.452 112 K N 0.643 121.043 120.400 0.001 0.000 2.097 112 K HA -0.025 4.301 4.320 0.010 0.000 0.205 112 K C 2.416 178.998 176.600 -0.030 0.000 1.050 112 K CA 0.470 56.760 56.287 0.005 0.000 0.938 112 K CB -0.497 32.010 32.500 0.013 0.000 0.718 112 K HN 0.175 nan 8.250 nan 0.000 0.442 113 L N 1.077 122.249 121.223 -0.086 0.000 2.056 113 L HA -0.193 4.153 4.340 0.010 0.000 0.207 113 L C 2.618 179.439 176.870 -0.081 0.000 1.078 113 L CA 1.221 55.965 54.840 -0.160 0.000 0.749 113 L CB -0.337 41.653 42.059 -0.115 0.000 0.901 113 L HN 0.241 nan 8.230 nan 0.000 0.433 114 Q N -0.783 119.009 119.800 -0.015 0.000 2.084 114 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 114 Q C 2.174 178.169 176.000 -0.009 0.000 0.978 114 Q CA 2.069 57.867 55.803 -0.008 0.000 0.844 114 Q CB -0.239 28.499 28.738 0.001 0.000 0.898 114 Q HN 0.470 nan 8.270 nan 0.000 0.426 115 T N 0.879 115.433 114.554 0.000 0.000 2.746 115 T HA -0.173 4.183 4.350 0.010 0.000 0.267 115 T C 1.897 176.608 174.700 0.018 0.000 1.039 115 T CA 1.285 63.393 62.100 0.015 0.000 1.142 115 T CB -0.301 68.585 68.868 0.029 0.000 0.866 115 T HN 0.404 nan 8.240 nan 0.000 0.444 116 A N 1.209 124.030 122.820 0.002 0.000 1.933 116 A HA 0.208 4.533 4.320 0.010 0.000 0.218 116 A C 2.523 180.104 177.584 -0.005 0.000 1.175 116 A CA 1.703 53.748 52.037 0.014 0.000 0.628 116 A CB -0.838 18.122 19.000 -0.067 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.444 117 A N -1.929 120.869 122.820 -0.036 0.000 2.072 117 A HA 0.387 4.712 4.320 0.010 0.000 0.216 117 A C 1.965 179.548 177.584 -0.003 0.000 1.156 117 A CA 1.318 53.344 52.037 -0.019 0.000 0.701 117 A CB -0.885 18.100 19.000 -0.024 0.000 0.816 117 A HN 1.881 nan 8.150 nan 0.000 0.458 118 G N -1.086 107.715 108.800 0.001 0.000 2.153 118 G HA2 -0.261 3.705 3.960 0.010 0.000 0.252 118 G HA3 -0.261 3.705 3.960 0.010 0.000 0.252 118 G C 0.072 174.972 174.900 -0.001 0.000 0.994 118 G CA 0.828 45.931 45.100 0.005 0.000 0.698 118 G HN 0.608 nan 8.290 nan 0.000 0.521 119 K N -0.235 120.161 120.400 -0.006 0.000 2.525 119 K HA 0.536 4.862 4.320 0.010 0.000 0.254 119 K C 0.468 177.057 176.600 -0.018 0.000 0.934 119 K CA -0.935 55.345 56.287 -0.011 0.000 0.802 119 K CB 2.103 34.596 32.500 -0.011 0.000 1.295 119 K HN 0.388 nan 8.250 nan 0.000 0.433 120 I N -0.893 119.663 120.570 -0.024 0.000 2.612 120 I HA 0.295 4.471 4.170 0.010 0.000 0.295 120 I C 1.136 177.219 176.117 -0.057 0.000 1.011 120 I CA -0.601 60.675 61.300 -0.040 0.000 1.326 120 I CB 1.022 38.999 38.000 -0.037 0.000 1.427 120 I HN 0.555 nan 8.210 nan 0.000 0.537 121 R N 2.052 122.494 120.500 -0.097 0.000 2.117 121 R HA -0.175 4.170 4.340 0.010 0.000 0.243 121 R C 1.747 177.995 176.300 -0.086 0.000 1.143 121 R CA 2.235 58.261 56.100 -0.123 0.000 0.968 121 R CB -0.338 29.815 30.300 -0.245 0.000 0.863 121 R HN 0.749 nan 8.270 nan 0.000 0.444 122 E N 0.062 120.217 120.200 -0.074 0.000 2.267 122 E HA -0.181 4.174 4.350 0.010 0.000 0.197 122 E C 1.218 177.797 176.600 -0.035 0.000 0.998 122 E CA 1.001 57.371 56.400 -0.051 0.000 0.830 122 E CB 0.124 29.798 29.700 -0.043 0.000 0.751 122 E HN 0.292 nan 8.360 nan 0.000 0.491 123 K N 0.039 120.419 120.400 -0.033 0.000 2.358 123 K HA 0.217 4.543 4.320 0.010 0.000 0.200 123 K C 0.026 176.615 176.600 -0.019 0.000 1.030 123 K CA -0.060 56.213 56.287 -0.022 0.000 1.097 123 K CB 0.815 33.304 32.500 -0.019 0.000 0.862 123 K HN 0.029 nan 8.250 nan 0.000 0.534 124 I N 3.166 123.722 120.570 -0.024 0.000 2.307 124 I HA 0.198 4.374 4.170 0.010 0.000 0.289 124 I C -2.452 173.657 176.117 -0.014 0.000 1.021 124 I CA -2.594 58.695 61.300 -0.017 0.000 1.224 124 I CB 1.101 39.090 38.000 -0.017 0.000 1.376 124 I HN -0.255 nan 8.210 nan 0.000 0.470 125 P HA 0.208 nan 4.420 nan 0.000 0.268 125 P C -0.762 176.538 177.300 0.001 0.000 1.205 125 P CA 0.084 63.182 63.100 -0.004 0.000 0.771 125 P CB 0.619 32.319 31.700 0.000 0.000 0.858 126 L N 1.889 123.114 121.223 0.002 0.000 2.303 126 L HA 0.921 5.266 4.340 0.010 0.000 0.266 126 L C 0.821 177.704 176.870 0.021 0.000 1.011 126 L CA -0.508 54.337 54.840 0.008 0.000 0.818 126 L CB 1.913 43.974 42.059 0.003 0.000 1.326 126 L HN 0.628 nan 8.230 nan 0.000 0.435 127 G N -0.652 108.172 108.800 0.040 0.000 2.369 127 G HA2 0.052 4.018 3.960 0.010 0.000 0.307 127 G HA3 0.052 4.018 3.960 0.010 0.000 0.307 127 G C -0.524 174.487 174.900 0.183 0.000 1.327 127 G CA -0.762 44.402 45.100 0.107 0.000 0.963 127 G HN 0.258 nan 8.290 nan 0.000 0.590 128 F N 0.878 120.790 119.950 -0.063 0.000 2.113 128 F HA 0.131 4.664 4.527 0.010 0.000 0.297 128 F C 0.343 176.144 175.800 0.001 0.000 1.103 128 F CA 2.074 60.058 58.000 -0.026 0.000 1.248 128 F CB -1.480 37.547 39.000 0.044 0.000 0.999 128 F HN 0.281 nan 8.300 nan 0.000 0.475 129 P HA -0.132 nan 4.420 nan 0.000 0.217 129 P C 1.550 178.902 177.300 0.086 0.000 1.150 129 P CA 2.123 65.347 63.100 0.207 0.000 0.832 129 P CB -0.201 31.600 31.700 0.169 0.000 0.787 130 A N -0.589 122.266 122.820 0.059 0.000 1.933 130 A HA -0.178 4.148 4.320 0.010 0.000 0.218 130 A C 2.123 179.693 177.584 -0.023 0.000 1.175 130 A CA 1.433 53.480 52.037 0.016 0.000 0.628 130 A CB -1.646 17.363 19.000 0.015 0.000 0.814 130 A HN 0.163 nan 8.150 nan 0.000 0.444 131 L N 0.384 121.582 121.223 -0.043 0.000 2.056 131 L HA -0.138 4.208 4.340 0.010 0.000 0.207 131 L C 1.965 178.745 176.870 -0.149 0.000 1.078 131 L CA 2.741 57.523 54.840 -0.097 0.000 0.749 131 L CB -0.668 41.313 42.059 -0.130 0.000 0.901 131 L HN 0.537 nan 8.230 nan 0.000 0.433 132 D N -1.340 118.944 120.400 -0.192 0.000 2.104 132 D HA -0.208 4.438 4.640 0.010 0.000 0.194 132 D C 2.031 178.255 176.300 -0.127 0.000 0.994 132 D CA 1.737 55.583 54.000 -0.257 0.000 0.830 132 D CB -0.013 40.584 40.800 -0.338 0.000 0.959 132 D HN 0.385 nan 8.370 nan 0.000 0.452 133 S N -0.359 115.306 115.700 -0.058 0.000 2.368 133 S HA -0.126 4.350 4.470 0.010 0.000 0.225 133 S C 2.103 176.666 174.600 -0.063 0.000 1.030 133 S CA 1.026 59.206 58.200 -0.033 0.000 0.999 133 S CB -0.511 62.684 63.200 -0.008 0.000 0.844 133 S HN 0.500 nan 8.310 nan 0.000 0.459 134 A N 1.423 124.189 122.820 -0.089 0.000 1.902 134 A HA -0.031 4.295 4.320 0.010 0.000 0.217 134 A C 2.075 179.549 177.584 -0.183 0.000 1.181 134 A CA 1.174 53.133 52.037 -0.130 0.000 0.623 134 A CB -0.696 18.231 19.000 -0.122 0.000 0.818 134 A HN 0.476 nan 8.150 nan 0.000 0.443 135 I N -0.430 120.036 120.570 -0.174 0.000 2.226 135 I HA -0.228 3.947 4.170 0.010 0.000 0.245 135 I C 2.587 178.625 176.117 -0.132 0.000 1.100 135 I CA 1.751 62.937 61.300 -0.191 0.000 1.374 135 I CB -0.611 37.272 38.000 -0.195 0.000 1.057 135 I HN 0.250 nan 8.210 nan 0.000 0.413 136 T N -0.111 114.387 114.554 -0.094 0.000 2.720 136 T HA -0.184 4.172 4.350 0.010 0.000 0.268 136 T C 1.921 176.673 174.700 0.086 0.000 1.037 136 T CA 2.051 64.150 62.100 -0.002 0.000 1.144 136 T CB -0.414 68.473 68.868 0.032 0.000 0.864 136 T HN 0.361 nan 8.240 nan 0.000 0.444 137 T N 2.405 116.964 114.554 0.007 0.000 2.684 137 T HA -0.001 4.355 4.350 0.010 0.000 0.267 137 T C 1.940 176.614 174.700 -0.044 0.000 1.036 137 T CA 0.989 63.085 62.100 -0.007 0.000 1.148 137 T CB -0.434 68.389 68.868 -0.074 0.000 0.863 137 T HN 0.266 nan 8.240 nan 0.000 0.436 138 L N -0.330 120.783 121.223 -0.182 0.000 2.156 138 L HA 0.045 4.390 4.340 0.010 0.000 0.208 138 L C 2.257 179.094 176.870 -0.055 0.000 1.095 138 L CA 0.977 55.639 54.840 -0.297 0.000 0.770 138 L CB -0.549 40.969 42.059 -0.901 0.000 0.914 138 L HN 0.217 nan 8.230 nan 0.000 0.439 139 F N 0.398 120.227 119.950 -0.202 0.000 2.202 139 F HA -0.238 4.296 4.527 0.011 0.000 0.301 139 F C 2.390 178.046 175.800 -0.241 0.000 1.082 139 F CA 1.605 59.471 58.000 -0.222 0.000 1.313 139 F CB -0.093 38.683 39.000 -0.374 0.000 1.024 139 F HN 0.177 nan 8.300 nan 0.000 0.495 140 H N -1.651 117.472 119.070 0.088 0.000 2.549 140 H HA 0.004 4.566 4.556 0.009 0.000 0.279 140 H C -0.042 175.312 175.328 0.044 0.000 1.018 140 H CA 0.237 56.298 56.048 0.023 0.000 1.175 140 H CB -0.817 28.994 29.762 0.081 0.000 1.485 140 H HN 0.259 nan 8.280 nan 0.000 0.543 141 Y N 2.863 123.137 120.300 -0.044 0.000 2.976 141 Y HA -0.290 4.265 4.550 0.008 0.000 0.209 141 Y C -0.212 175.668 175.900 -0.032 0.000 1.200 141 Y CA -0.219 57.800 58.100 -0.136 0.000 0.840 141 Y CB -1.481 36.769 38.460 -0.350 0.000 1.185 141 Y HN 0.179 nan 8.280 nan 0.000 0.445 142 D N 1.659 121.969 120.400 -0.151 0.000 2.416 142 D HA 0.152 4.798 4.640 0.010 0.000 0.240 142 D C 1.081 177.183 176.300 -0.330 0.000 1.250 142 D CA 0.623 54.506 54.000 -0.195 0.000 0.967 142 D CB 0.356 41.117 40.800 -0.065 0.000 1.059 142 D HN 0.415 nan 8.370 nan 0.000 0.512 143 S N 1.304 116.683 115.700 -0.536 0.000 2.507 143 S HA -0.197 4.279 4.470 0.010 0.000 0.235 143 S C 1.859 176.380 174.600 -0.132 0.000 0.988 143 S CA 1.115 59.042 58.200 -0.455 0.000 0.944 143 S CB -0.642 62.266 63.200 -0.487 0.000 0.762 143 S HN 0.564 nan 8.310 nan 0.000 0.526 144 T N -1.413 113.078 114.554 -0.106 0.000 2.995 144 T HA 0.342 4.698 4.350 0.010 0.000 0.269 144 T C 1.370 176.057 174.700 -0.021 0.000 1.091 144 T CA 0.713 62.789 62.100 -0.039 0.000 1.128 144 T CB -0.225 68.622 68.868 -0.035 0.000 0.891 144 T HN 0.563 nan 8.240 nan 0.000 0.492 145 A N -0.400 122.398 122.820 -0.037 0.000 2.600 145 A HA 0.872 5.198 4.320 0.010 0.000 0.252 145 A C 2.158 179.731 177.584 -0.019 0.000 1.200 145 A CA 0.494 52.516 52.037 -0.024 0.000 0.981 145 A CB -0.278 18.703 19.000 -0.032 0.000 1.207 145 A HN 0.525 nan 8.150 nan 0.000 0.577 146 A N 0.471 123.295 122.820 0.007 0.000 1.902 146 A HA 0.193 4.518 4.320 0.010 0.000 0.217 146 A C 2.376 180.064 177.584 0.173 0.000 1.181 146 A CA 1.989 54.062 52.037 0.061 0.000 0.623 146 A CB -0.799 18.334 19.000 0.222 0.000 0.818 146 A HN 1.147 nan 8.150 nan 0.000 0.443 147 A N -0.030 122.877 122.820 0.146 0.000 1.883 147 A HA 0.121 4.446 4.320 0.010 0.000 0.217 147 A C 2.518 180.143 177.584 0.070 0.000 1.186 147 A CA 2.227 54.257 52.037 -0.012 0.000 0.624 147 A CB -1.067 17.742 19.000 -0.319 0.000 0.822 147 A HN 1.087 nan 8.150 nan 0.000 0.444 148 A N -0.238 122.597 122.820 0.025 0.000 1.933 148 A HA 0.165 4.491 4.320 0.010 0.000 0.218 148 A C 2.495 180.092 177.584 0.021 0.000 1.175 148 A CA 2.063 54.113 52.037 0.021 0.000 0.628 148 A CB -0.992 18.008 19.000 -0.001 0.000 0.814 148 A HN 1.082 nan 8.150 nan 0.000 0.444 149 A N -1.001 121.802 122.820 -0.028 0.000 1.908 149 A HA -0.035 4.291 4.320 0.010 0.000 0.218 149 A C 1.925 179.450 177.584 -0.097 0.000 1.181 149 A CA 1.603 53.571 52.037 -0.116 0.000 0.627 149 A CB -0.764 18.091 19.000 -0.241 0.000 0.818 149 A HN 0.447 nan 8.150 nan 0.000 0.445 150 F N 0.006 119.983 119.950 0.045 0.000 2.134 150 F HA -0.131 4.401 4.527 0.008 0.000 0.299 150 F C 2.147 178.013 175.800 0.110 0.000 1.097 150 F CA 1.358 59.427 58.000 0.114 0.000 1.264 150 F CB -0.623 38.532 39.000 0.259 0.000 1.001 150 F HN 0.094 nan 8.300 nan 0.000 0.479 151 L N -0.924 120.461 121.223 0.270 0.000 2.042 151 L HA -0.241 4.104 4.340 0.010 0.000 0.210 151 L C 2.344 179.302 176.870 0.147 0.000 1.076 151 L CA 0.802 55.766 54.840 0.207 0.000 0.749 151 L CB -0.834 41.297 42.059 0.121 0.000 0.893 151 L HN -0.020 nan 8.230 nan 0.000 0.432 152 V N 0.081 120.048 119.914 0.087 0.000 2.270 152 V HA -0.291 3.835 4.120 0.010 0.000 0.245 152 V C 2.285 178.419 176.094 0.067 0.000 1.043 152 V CA 1.934 64.264 62.300 0.050 0.000 1.014 152 V CB -0.296 31.530 31.823 0.005 0.000 0.645 152 V HN 0.296 nan 8.190 nan 0.000 0.447 153 I N -0.395 120.216 120.570 0.068 0.000 2.226 153 I HA -0.255 3.921 4.170 0.010 0.000 0.245 153 I C 2.295 178.499 176.117 0.145 0.000 1.100 153 I CA 1.740 63.089 61.300 0.082 0.000 1.374 153 I CB -0.334 37.689 38.000 0.038 0.000 1.057 153 I HN 0.228 nan 8.210 nan 0.000 0.413 154 I N 0.316 121.004 120.570 0.198 0.000 2.163 154 I HA -0.346 3.829 4.170 0.010 0.000 0.243 154 I C 2.558 178.770 176.117 0.158 0.000 1.085 154 I CA 1.636 63.047 61.300 0.185 0.000 1.347 154 I CB -0.394 37.720 38.000 0.189 0.000 1.044 154 I HN 0.325 nan 8.210 nan 0.000 0.408 155 Q N -0.305 119.596 119.800 0.168 0.000 2.172 155 Q HA -0.122 4.224 4.340 0.010 0.000 0.200 155 Q C 1.974 178.041 176.000 0.111 0.000 0.964 155 Q CA 1.698 57.583 55.803 0.137 0.000 0.855 155 Q CB -0.087 28.710 28.738 0.099 0.000 0.918 155 Q HN 0.477 nan 8.270 nan 0.000 0.444 156 T N -0.280 114.340 114.554 0.110 0.000 3.088 156 T HA -0.042 4.314 4.350 0.010 0.000 0.259 156 T C 1.696 176.511 174.700 0.191 0.000 1.122 156 T CA 1.368 63.544 62.100 0.127 0.000 1.095 156 T CB 0.060 68.966 68.868 0.065 0.000 0.930 156 T HN 0.508 nan 8.240 nan 0.000 0.508 157 T N -0.545 114.095 114.554 0.143 0.000 3.393 157 T HA 0.479 4.834 4.350 0.010 0.000 0.231 157 T C 2.310 177.010 174.700 -0.000 0.000 0.983 157 T CA 0.461 62.630 62.100 0.115 0.000 1.272 157 T CB -0.659 68.336 68.868 0.212 0.000 1.214 157 T HN 0.076 nan 8.240 nan 0.000 0.368 158 A N 1.979 124.812 122.820 0.021 0.000 1.877 158 A HA -0.070 4.256 4.320 0.010 0.000 0.216 158 A C 2.374 179.899 177.584 -0.099 0.000 1.186 158 A CA 1.685 53.692 52.037 -0.050 0.000 0.620 158 A CB -0.786 18.199 19.000 -0.026 0.000 0.822 158 A HN 0.575 nan 8.150 nan 0.000 0.443 159 E N -0.276 119.917 120.200 -0.011 0.000 2.106 159 E HA -0.118 4.238 4.350 0.010 0.000 0.192 159 E C 2.299 178.951 176.600 0.087 0.000 0.984 159 E CA 1.183 57.609 56.400 0.044 0.000 0.806 159 E CB -0.608 29.173 29.700 0.135 0.000 0.750 159 E HN 0.547 nan 8.360 nan 0.000 0.458 160 S N 1.148 116.885 115.700 0.062 0.000 2.382 160 S HA -0.161 4.314 4.470 0.010 0.000 0.228 160 S C 2.196 176.769 174.600 -0.044 0.000 1.027 160 S CA 1.844 60.077 58.200 0.056 0.000 0.991 160 S CB -0.162 63.089 63.200 0.086 0.000 0.823 160 S HN 0.366 nan 8.310 nan 0.000 0.469 161 S N 0.989 116.610 115.700 -0.132 0.000 2.402 161 S HA -0.008 4.468 4.470 0.010 0.000 0.229 161 S C 1.886 176.373 174.600 -0.188 0.000 1.021 161 S CA 0.666 58.752 58.200 -0.189 0.000 0.974 161 S CB -0.467 62.600 63.200 -0.222 0.000 0.800 161 S HN 0.598 nan 8.310 nan 0.000 0.484 162 R N -0.386 119.960 120.500 -0.257 0.000 2.153 162 R HA 0.269 4.615 4.340 0.010 0.000 0.218 162 R C -0.604 175.332 176.300 -0.607 0.000 1.072 162 R CA 0.657 56.455 56.100 -0.503 0.000 0.990 162 R CB -0.008 29.749 30.300 -0.905 0.000 0.889 162 R HN 0.421 nan 8.270 nan 0.000 0.452 163 F N -0.082 119.870 119.950 0.003 0.000 2.562 163 F HA 0.268 4.801 4.527 0.009 0.000 0.319 163 F C 0.846 176.694 175.800 0.080 0.000 1.154 163 F CA -1.137 56.912 58.000 0.082 0.000 0.931 163 F CB 1.626 40.704 39.000 0.129 0.000 1.198 163 F HN -0.389 nan 8.300 nan 0.000 0.444 164 K N 2.102 122.654 120.400 0.252 0.000 2.113 164 K HA -0.245 4.081 4.320 0.010 0.000 0.208 164 K C 1.870 178.592 176.600 0.204 0.000 1.047 164 K CA 1.743 58.135 56.287 0.176 0.000 0.928 164 K CB -0.262 32.326 32.500 0.147 0.000 0.716 164 K HN 0.788 nan 8.250 nan 0.000 0.446 165 Y N 1.283 121.679 120.300 0.159 0.000 2.181 165 Y HA -0.178 4.378 4.550 0.009 0.000 0.288 165 Y C 2.012 177.969 175.900 0.095 0.000 1.146 165 Y CA 1.713 59.875 58.100 0.104 0.000 1.164 165 Y CB -0.209 38.291 38.460 0.067 0.000 0.982 165 Y HN -0.012 nan 8.280 nan 0.000 0.515 166 I N 0.139 120.773 120.570 0.107 0.000 2.252 166 I HA -0.253 3.923 4.170 0.010 0.000 0.245 166 I C 2.499 178.629 176.117 0.022 0.000 1.102 166 I CA 1.672 62.980 61.300 0.014 0.000 1.385 166 I CB -0.573 37.520 38.000 0.155 0.000 1.064 166 I HN 0.318 nan 8.210 nan 0.000 0.414 167 E N 1.455 121.711 120.200 0.094 0.000 2.070 167 E HA -0.248 4.107 4.350 0.010 0.000 0.197 167 E C 2.259 178.943 176.600 0.140 0.000 1.004 167 E CA 1.715 58.209 56.400 0.156 0.000 0.805 167 E CB -0.256 29.497 29.700 0.088 0.000 0.744 167 E HN 0.523 nan 8.360 nan 0.000 0.451 168 G N 0.319 109.130 108.800 0.018 0.000 2.422 168 G HA2 -0.262 3.704 3.960 0.010 0.000 0.218 168 G HA3 -0.262 3.704 3.960 0.010 0.000 0.218 168 G C 1.519 176.355 174.900 -0.106 0.000 1.146 168 G CA 0.488 45.569 45.100 -0.033 0.000 0.769 168 G HN 0.200 nan 8.290 nan 0.000 0.547 169 Q N 0.130 119.796 119.800 -0.225 0.000 2.084 169 Q HA -0.052 4.293 4.340 0.010 0.000 0.202 169 Q C 2.720 178.668 176.000 -0.086 0.000 0.978 169 Q CA 0.712 56.387 55.803 -0.213 0.000 0.844 169 Q CB -0.298 28.260 28.738 -0.301 0.000 0.898 169 Q HN 0.430 nan 8.270 nan 0.000 0.426 170 I N 0.556 121.107 120.570 -0.032 0.000 2.252 170 I HA -0.212 3.964 4.170 0.010 0.000 0.245 170 I C 2.398 178.508 176.117 -0.012 0.000 1.102 170 I CA 0.913 62.197 61.300 -0.026 0.000 1.385 170 I CB -1.025 36.925 38.000 -0.083 0.000 1.064 170 I HN 0.145 nan 8.210 nan 0.000 0.414 171 I N 0.284 120.863 120.570 0.015 0.000 2.264 171 I HA -0.321 3.855 4.170 0.010 0.000 0.248 171 I C 2.638 178.699 176.117 -0.092 0.000 1.111 171 I CA 1.392 62.688 61.300 -0.005 0.000 1.382 171 I CB -0.258 37.792 38.000 0.084 0.000 1.060 171 I HN 0.151 nan 8.210 nan 0.000 0.418 172 M N -0.262 119.298 119.600 -0.067 0.000 2.267 172 M HA -0.180 4.306 4.480 0.010 0.000 0.263 172 M C 1.312 177.561 176.300 -0.086 0.000 1.063 172 M CA 1.647 56.902 55.300 -0.074 0.000 1.090 172 M CB -0.167 32.394 32.600 -0.065 0.000 1.392 172 M HN 0.089 nan 8.290 nan 0.000 0.422 173 R N -0.422 120.029 120.500 -0.081 0.000 2.694 173 R HA 0.245 4.591 4.340 0.010 0.000 0.334 173 R C 1.392 177.632 176.300 -0.099 0.000 1.143 173 R CA -0.203 55.862 56.100 -0.058 0.000 1.073 173 R CB -0.096 30.197 30.300 -0.010 0.000 1.366 173 R HN 0.360 nan 8.270 nan 0.000 0.577 174 I N -0.380 120.007 120.570 -0.306 0.000 2.315 174 I HA -0.250 3.926 4.170 0.010 0.000 0.248 174 I C 1.113 177.023 176.117 -0.344 0.000 1.117 174 I CA 1.600 62.461 61.300 -0.732 0.000 1.404 174 I CB 0.360 37.785 38.000 -0.958 0.000 1.071 174 I HN 0.142 nan 8.210 nan 0.000 0.419 175 S N -0.741 114.847 115.700 -0.187 0.000 2.499 175 S HA 0.147 4.623 4.470 0.010 0.000 0.225 175 S C 0.597 175.174 174.600 -0.039 0.000 1.050 175 S CA -0.079 58.064 58.200 -0.095 0.000 0.928 175 S CB 0.355 63.498 63.200 -0.095 0.000 0.803 175 S HN 0.234 nan 8.310 nan 0.000 0.506 176 K N 2.044 122.421 120.400 -0.039 0.000 2.507 176 K HA 0.311 4.636 4.320 0.010 0.000 0.252 176 K C -1.395 175.202 176.600 -0.006 0.000 0.943 176 K CA -0.577 55.700 56.287 -0.016 0.000 0.808 176 K CB 0.793 33.279 32.500 -0.024 0.000 1.142 176 K HN -0.011 nan 8.250 nan 0.000 0.426 177 N N 1.025 119.732 118.700 0.012 0.000 2.381 177 N HA 0.214 4.960 4.740 0.010 0.000 0.241 177 N C -0.162 175.349 175.510 0.001 0.000 1.279 177 N CA 0.458 53.517 53.050 0.014 0.000 0.896 177 N CB 1.269 39.768 38.487 0.020 0.000 1.118 177 N HN 0.774 nan 8.380 nan 0.000 0.438 178 G N -0.940 107.860 108.800 -0.001 0.000 2.755 178 G HA2 0.353 4.319 3.960 0.010 0.000 0.297 178 G HA3 0.353 4.319 3.960 0.010 0.000 0.297 178 G C -0.763 174.133 174.900 -0.007 0.000 1.441 178 G CA -0.577 44.520 45.100 -0.006 0.000 0.964 178 G HN 0.373 nan 8.290 nan 0.000 0.540 179 V N 2.978 122.887 119.914 -0.008 0.000 2.928 179 V HA 0.125 4.251 4.120 0.010 0.000 0.307 179 V C -1.172 174.916 176.094 -0.011 0.000 1.105 179 V CA -0.324 61.969 62.300 -0.011 0.000 1.223 179 V CB 0.907 32.723 31.823 -0.012 0.000 0.930 179 V HN 0.682 nan 8.190 nan 0.000 0.499 180 P HA 0.106 nan 4.420 nan 0.000 0.269 180 P C -0.295 177.009 177.300 0.007 0.000 1.215 180 P CA -0.161 62.934 63.100 -0.008 0.000 0.780 180 P CB 0.491 32.179 31.700 -0.019 0.000 0.898 181 S N 1.563 117.286 115.700 0.037 0.000 2.600 181 S HA 0.118 4.593 4.470 0.010 0.000 0.265 181 S C 1.612 176.241 174.600 0.048 0.000 1.325 181 S CA -0.563 57.676 58.200 0.064 0.000 1.002 181 S CB -0.102 63.188 63.200 0.150 0.000 0.921 181 S HN 0.350 nan 8.310 nan 0.000 0.554 182 L N 1.133 122.372 121.223 0.027 0.000 2.079 182 L HA -0.098 4.248 4.340 0.010 0.000 0.210 182 L C 3.052 179.909 176.870 -0.021 0.000 1.081 182 L CA 1.623 56.460 54.840 -0.005 0.000 0.752 182 L CB -1.215 40.836 42.059 -0.014 0.000 0.896 182 L HN 0.919 nan 8.230 nan 0.000 0.433 183 A N -0.241 122.565 122.820 -0.023 0.000 1.902 183 A HA -0.197 4.129 4.320 0.010 0.000 0.217 183 A C 2.398 179.945 177.584 -0.061 0.000 1.181 183 A CA 2.315 54.277 52.037 -0.126 0.000 0.623 183 A CB -0.941 17.837 19.000 -0.370 0.000 0.818 183 A HN 0.389 nan 8.150 nan 0.000 0.443 184 T N 0.647 115.281 114.554 0.134 0.000 2.652 184 T HA -0.150 4.206 4.350 0.010 0.000 0.267 184 T C 1.807 176.491 174.700 -0.026 0.000 1.039 184 T CA 1.616 63.782 62.100 0.109 0.000 1.153 184 T CB -0.327 68.607 68.868 0.110 0.000 0.863 184 T HN 0.315 nan 8.240 nan 0.000 0.428 185 I N 1.192 121.739 120.570 -0.037 0.000 2.179 185 I HA -0.129 4.047 4.170 0.010 0.000 0.242 185 I C 2.765 178.844 176.117 -0.064 0.000 1.088 185 I CA 1.167 62.424 61.300 -0.072 0.000 1.357 185 I CB -1.536 36.421 38.000 -0.073 0.000 1.051 185 I HN 0.251 nan 8.210 nan 0.000 0.409 186 S N 0.892 116.552 115.700 -0.066 0.000 2.359 186 S HA -0.155 4.320 4.470 0.010 0.000 0.224 186 S C 2.158 176.709 174.600 -0.080 0.000 1.035 186 S CA 1.337 59.501 58.200 -0.061 0.000 1.018 186 S CB -0.254 62.901 63.200 -0.075 0.000 0.876 186 S HN 0.369 nan 8.310 nan 0.000 0.448 187 L N 0.931 122.031 121.223 -0.205 0.000 2.046 187 L HA -0.096 4.250 4.340 0.010 0.000 0.208 187 L C 2.674 179.431 176.870 -0.188 0.000 1.077 187 L CA 1.543 56.122 54.840 -0.435 0.000 0.747 187 L CB -0.624 40.807 42.059 -1.046 0.000 0.896 187 L HN 0.389 nan 8.230 nan 0.000 0.432 188 E N 0.167 120.332 120.200 -0.058 0.000 2.038 188 E HA -0.221 4.135 4.350 0.010 0.000 0.195 188 E C 1.910 178.672 176.600 0.270 0.000 1.000 188 E CA 1.400 57.909 56.400 0.181 0.000 0.803 188 E CB -0.171 29.600 29.700 0.118 0.000 0.750 188 E HN 0.461 nan 8.360 nan 0.000 0.448 189 N N 0.636 119.429 118.700 0.155 0.000 2.289 189 N HA -0.117 4.629 4.740 0.010 0.000 0.184 189 N C 1.148 176.773 175.510 0.191 0.000 1.016 189 N CA 0.883 54.032 53.050 0.165 0.000 0.872 189 N CB 0.064 38.600 38.487 0.082 0.000 0.973 189 N HN 0.150 nan 8.380 nan 0.000 0.433 190 E N -1.293 119.026 120.200 0.197 0.000 2.501 190 E HA 0.002 4.358 4.350 0.010 0.000 0.201 190 E C 1.202 177.987 176.600 0.308 0.000 1.016 190 E CA -0.351 56.166 56.400 0.196 0.000 0.920 190 E CB -0.206 29.572 29.700 0.129 0.000 1.023 190 E HN 0.389 nan 8.360 nan 0.000 0.474 191 W N 2.866 124.323 121.300 0.262 0.000 2.335 191 W HA -0.278 4.388 4.660 0.009 0.000 0.311 191 W C 2.331 178.953 176.519 0.171 0.000 1.213 191 W CA 2.715 60.263 57.345 0.339 0.000 1.274 191 W CB -0.321 29.371 29.460 0.387 0.000 1.148 191 W HN 0.102 nan 8.180 nan 0.000 0.498 192 S N 0.232 115.952 115.700 0.034 0.000 2.383 192 S HA -0.117 4.359 4.470 0.010 0.000 0.227 192 S C 2.042 176.526 174.600 -0.193 0.000 1.026 192 S CA 1.481 59.539 58.200 -0.237 0.000 0.981 192 S CB -1.260 61.915 63.200 -0.041 0.000 0.818 192 S HN 0.329 nan 8.310 nan 0.000 0.472 193 A N 2.245 125.028 122.820 -0.061 0.000 1.877 193 A HA 0.144 4.470 4.320 0.010 0.000 0.216 193 A C 2.342 179.847 177.584 -0.131 0.000 1.186 193 A CA 1.413 53.409 52.037 -0.069 0.000 0.620 193 A CB -0.974 18.028 19.000 0.004 0.000 0.822 193 A HN 0.512 nan 8.150 nan 0.000 0.443 194 L N -0.320 120.865 121.223 -0.063 0.000 2.012 194 L HA -0.217 4.128 4.340 0.010 0.000 0.210 194 L C 2.916 179.652 176.870 -0.223 0.000 1.073 194 L CA 1.625 56.417 54.840 -0.079 0.000 0.748 194 L CB -0.506 41.633 42.059 0.133 0.000 0.891 194 L HN 0.341 nan 8.230 nan 0.000 0.431 195 S N -0.508 115.009 115.700 -0.305 0.000 2.359 195 S HA -0.264 4.212 4.470 0.010 0.000 0.224 195 S C 1.965 176.392 174.600 -0.288 0.000 1.035 195 S CA 1.676 59.659 58.200 -0.362 0.000 1.018 195 S CB -0.218 62.605 63.200 -0.628 0.000 0.876 195 S HN 0.329 nan 8.310 nan 0.000 0.448 196 K N 0.680 120.912 120.400 -0.281 0.000 2.026 196 K HA -0.124 4.201 4.320 0.010 0.000 0.208 196 K C 2.227 178.665 176.600 -0.270 0.000 1.048 196 K CA 1.201 57.350 56.287 -0.230 0.000 0.929 196 K CB -0.078 32.310 32.500 -0.186 0.000 0.713 196 K HN 0.184 nan 8.250 nan 0.000 0.439 197 Q N 0.483 120.033 119.800 -0.417 0.000 2.123 197 Q HA -0.078 4.268 4.340 0.010 0.000 0.199 197 Q C 2.207 177.769 176.000 -0.729 0.000 0.966 197 Q CA 1.130 56.520 55.803 -0.689 0.000 0.845 197 Q CB -0.132 27.886 28.738 -1.201 0.000 0.907 197 Q HN 0.436 nan 8.270 nan 0.000 0.439 198 I N 0.891 121.121 120.570 -0.568 0.000 2.208 198 I HA -0.323 3.853 4.170 0.010 0.000 0.245 198 I C 2.372 178.512 176.117 0.038 0.000 1.097 198 I CA 1.295 62.489 61.300 -0.177 0.000 1.363 198 I CB -0.171 37.808 38.000 -0.034 0.000 1.051 198 I HN 0.244 nan 8.210 nan 0.000 0.413 199 Q N 0.272 120.043 119.800 -0.049 0.000 2.123 199 Q HA -0.120 4.225 4.340 0.010 0.000 0.199 199 Q C 2.373 178.370 176.000 -0.005 0.000 0.966 199 Q CA 1.173 56.968 55.803 -0.012 0.000 0.845 199 Q CB -0.083 28.615 28.738 -0.068 0.000 0.907 199 Q HN 0.515 nan 8.270 nan 0.000 0.439 200 L N 0.249 121.439 121.223 -0.054 0.000 2.191 200 L HA -0.161 4.185 4.340 0.010 0.000 0.212 200 L C 2.403 179.300 176.870 0.044 0.000 1.103 200 L CA 0.736 55.560 54.840 -0.026 0.000 0.769 200 L CB -0.505 41.517 42.059 -0.062 0.000 0.908 200 L HN 0.221 nan 8.230 nan 0.000 0.438 201 A N -0.455 122.424 122.820 0.099 0.000 2.019 201 A HA -0.228 4.098 4.320 0.010 0.000 0.219 201 A C 2.201 179.945 177.584 0.268 0.000 1.164 201 A CA 1.242 53.407 52.037 0.213 0.000 0.644 201 A CB -0.342 18.820 19.000 0.271 0.000 0.805 201 A HN 0.486 nan 8.150 nan 0.000 0.449 202 Q N -0.516 119.430 119.800 0.243 0.000 2.112 202 Q HA -0.167 4.179 4.340 0.010 0.000 0.206 202 Q C 1.742 177.777 176.000 0.059 0.000 0.987 202 Q CA 1.990 57.850 55.803 0.095 0.000 0.858 202 Q CB -0.447 28.265 28.738 -0.045 0.000 0.905 202 Q HN 0.838 nan 8.270 nan 0.000 0.420 203 T N -3.229 111.355 114.554 0.050 0.000 3.145 203 T HA 0.162 4.518 4.350 0.010 0.000 0.255 203 T C 0.494 175.220 174.700 0.044 0.000 1.039 203 T CA -0.094 62.024 62.100 0.031 0.000 0.928 203 T CB 0.165 69.038 68.868 0.010 0.000 1.029 203 T HN -0.017 nan 8.240 nan 0.000 0.554 204 N N 1.832 120.575 118.700 0.072 0.000 2.433 204 N HA 0.218 4.964 4.740 0.010 0.000 0.270 204 N C -0.639 174.921 175.510 0.083 0.000 1.354 204 N CA -0.329 52.763 53.050 0.070 0.000 0.889 204 N CB -0.225 38.307 38.487 0.074 0.000 1.285 204 N HN 0.228 nan 8.380 nan 0.000 0.503 208 F N 2.763 122.701 119.950 -0.020 0.000 2.529 208 F HA 0.299 4.832 4.527 0.010 0.000 0.365 208 F C 1.920 177.716 175.800 -0.007 0.000 1.102 208 F CA -0.894 57.097 58.000 -0.014 0.000 1.271 208 F CB 0.515 39.504 39.000 -0.019 0.000 1.120 208 F HN 0.574 nan 8.300 nan 0.000 0.579 209 K N 0.673 121.157 120.400 0.140 0.000 2.148 209 K HA -0.028 4.298 4.320 0.010 0.000 0.204 209 K C 0.182 176.828 176.600 0.077 0.000 1.050 209 K CA 1.161 57.493 56.287 0.076 0.000 0.942 209 K CB 0.011 32.527 32.500 0.026 0.000 0.724 209 K HN 0.541 nan 8.250 nan 0.000 0.446 210 T N 2.461 117.071 114.554 0.093 0.000 2.937 210 T HA 0.229 4.585 4.350 0.010 0.000 0.297 210 T C -2.759 172.041 174.700 0.166 0.000 0.991 210 T CA -1.564 60.590 62.100 0.089 0.000 0.990 210 T CB 2.303 71.196 68.868 0.041 0.000 0.991 210 T HN -0.069 nan 8.240 nan 0.000 0.440 211 P HA 0.254 nan 4.420 nan 0.000 0.269 211 P C -0.828 176.580 177.300 0.180 0.000 1.215 211 P CA -0.328 62.886 63.100 0.190 0.000 0.780 211 P CB 0.661 32.405 31.700 0.073 0.000 0.898 212 V N 2.644 122.693 119.914 0.226 0.000 2.448 212 V HA 0.214 4.340 4.120 0.010 0.000 0.295 212 V C 0.334 176.486 176.094 0.095 0.000 1.025 212 V CA -0.784 61.614 62.300 0.163 0.000 0.859 212 V CB 1.970 33.926 31.823 0.223 0.000 0.988 212 V HN 0.244 nan 8.190 nan 0.000 0.431 213 V N 6.735 126.685 119.914 0.060 0.000 2.407 213 V HA 0.549 4.675 4.120 0.010 0.000 0.278 213 V C -0.007 176.099 176.094 0.020 0.000 1.037 213 V CA -0.039 62.278 62.300 0.029 0.000 0.900 213 V CB 1.086 32.920 31.823 0.019 0.000 0.983 213 V HN 0.691 nan 8.190 nan 0.000 0.459 222 V N 3.111 123.006 119.914 -0.031 0.000 2.604 222 V HA 0.374 4.500 4.120 0.010 0.000 0.305 222 V C -0.092 175.984 176.094 -0.029 0.000 1.043 222 V CA -0.771 61.508 62.300 -0.035 0.000 0.888 222 V CB 1.848 33.644 31.823 -0.046 0.000 0.995 222 V HN 0.638 nan 8.190 nan 0.000 0.429 223 E N 4.326 124.507 120.200 -0.033 0.000 2.167 223 E HA 0.396 4.752 4.350 0.010 0.000 0.284 223 E C -1.101 175.461 176.600 -0.064 0.000 1.016 223 E CA -0.651 55.730 56.400 -0.031 0.000 0.817 223 E CB 0.899 30.583 29.700 -0.028 0.000 1.080 223 E HN 0.470 nan 8.360 nan 0.000 0.397 224 I N 4.661 125.196 120.570 -0.057 0.000 2.304 224 I HA 0.254 4.429 4.170 0.010 0.000 0.291 224 I C 1.002 176.925 176.117 -0.323 0.000 1.018 224 I CA -0.131 61.072 61.300 -0.161 0.000 1.260 224 I CB 0.881 38.856 38.000 -0.041 0.000 1.390 224 I HN 0.821 nan 8.210 nan 0.000 0.475 225 G N 5.688 114.174 108.800 -0.524 0.000 2.945 225 G HA2 0.111 4.077 3.960 0.010 0.000 0.225 225 G HA3 0.111 4.077 3.960 0.010 0.000 0.225 225 G C 0.161 174.571 174.900 -0.815 0.000 1.046 225 G CA -0.019 44.767 45.100 -0.523 0.000 0.842 225 G HN 0.656 nan 8.290 nan 0.000 0.543 226 N N -1.681 116.428 118.700 -0.986 0.000 2.927 226 N HA 0.252 4.998 4.740 0.010 0.000 0.248 226 N C 0.504 175.696 175.510 -0.529 0.000 1.443 226 N CA -0.166 52.489 53.050 -0.659 0.000 0.870 226 N CB 1.290 39.608 38.487 -0.283 0.000 1.444 226 N HN 0.220 nan 8.380 nan 0.000 0.519 227 V N -2.926 116.817 119.914 -0.285 0.000 3.444 227 V HA 0.272 4.397 4.120 0.010 0.000 0.271 227 V C 1.352 177.322 176.094 -0.207 0.000 1.188 227 V CA 1.545 63.679 62.300 -0.276 0.000 1.168 227 V CB -1.189 30.235 31.823 -0.664 0.000 0.810 227 V HN 0.829 nan 8.190 nan 0.000 0.500 228 G N 0.181 108.877 108.800 -0.173 0.000 2.712 228 G HA2 -0.027 3.938 3.960 0.010 0.000 0.212 228 G HA3 -0.027 3.938 3.960 0.010 0.000 0.212 228 G C 0.850 175.694 174.900 -0.093 0.000 1.142 228 G CA 0.636 45.671 45.100 -0.109 0.000 0.789 228 G HN 0.595 nan 8.290 nan 0.000 0.535 229 S N 0.087 115.713 115.700 -0.124 0.000 2.563 229 S HA 0.123 4.599 4.470 0.010 0.000 0.284 229 S C 1.702 176.282 174.600 -0.033 0.000 1.331 229 S CA -0.343 57.803 58.200 -0.089 0.000 1.047 229 S CB 0.736 63.864 63.200 -0.119 0.000 0.859 229 S HN 0.165 nan 8.310 nan 0.000 0.514 230 K N 3.394 123.784 120.400 -0.018 0.000 2.209 230 K HA -0.048 4.277 4.320 0.010 0.000 0.204 230 K C 2.038 178.665 176.600 0.045 0.000 1.048 230 K CA 0.929 57.224 56.287 0.012 0.000 0.940 230 K CB -0.850 31.654 32.500 0.007 0.000 0.729 230 K HN 0.558 nan 8.250 nan 0.000 0.451 231 V N 1.094 121.036 119.914 0.046 0.000 2.392 231 V HA -0.203 3.923 4.120 0.010 0.000 0.249 231 V C 2.413 178.601 176.094 0.156 0.000 1.059 231 V CA 1.458 63.825 62.300 0.111 0.000 1.051 231 V CB -0.438 31.450 31.823 0.109 0.000 0.658 231 V HN -0.021 nan 8.190 nan 0.000 0.455 232 V N 0.444 120.422 119.914 0.107 0.000 2.446 232 V HA -0.133 3.993 4.120 0.010 0.000 0.244 232 V C 2.656 178.796 176.094 0.076 0.000 1.039 232 V CA 2.124 64.485 62.300 0.101 0.000 1.045 232 V CB -0.661 31.197 31.823 0.059 0.000 0.681 232 V HN 0.776 nan 8.190 nan 0.000 0.459 233 T N -2.149 112.436 114.554 0.051 0.000 3.014 233 T HA 0.013 4.369 4.350 0.010 0.000 0.263 233 T C 1.151 175.889 174.700 0.065 0.000 1.078 233 T CA 0.680 62.810 62.100 0.050 0.000 1.135 233 T CB -0.036 68.848 68.868 0.028 0.000 0.895 233 T HN 0.463 nan 8.240 nan 0.000 0.480 234 K N 0.105 120.551 120.400 0.076 0.000 2.895 234 K HA 0.400 4.726 4.320 0.010 0.000 0.200 234 K C 0.319 176.991 176.600 0.120 0.000 1.133 234 K CA -0.126 56.211 56.287 0.084 0.000 1.060 234 K CB 0.476 33.017 32.500 0.068 0.000 0.735 234 K HN 0.391 nan 8.250 nan 0.000 0.451 235 N N 0.086 118.876 118.700 0.151 0.000 3.132 235 N HA 0.224 4.969 4.740 0.010 0.000 0.292 235 N C -0.493 175.166 175.510 0.248 0.000 0.904 235 N CA -0.362 52.830 53.050 0.236 0.000 1.334 235 N CB 0.615 39.266 38.487 0.274 0.000 1.159 235 N HN 0.001 nan 8.380 nan 0.000 1.241 236 I N 2.278 122.994 120.570 0.242 0.000 2.710 236 I HA -0.070 4.106 4.170 0.010 0.000 0.286 236 I C 0.441 176.557 176.117 -0.001 0.000 1.181 236 I CA 0.437 61.765 61.300 0.047 0.000 1.430 236 I CB 0.757 38.816 38.000 0.099 0.000 1.367 236 I HN 0.494 nan 8.210 nan 0.000 0.577 237 Q N 6.711 126.457 119.800 -0.090 0.000 2.280 237 Q HA 0.385 4.731 4.340 0.010 0.000 0.244 237 Q C -0.869 175.121 176.000 -0.017 0.000 0.847 237 Q CA 0.308 56.089 55.803 -0.038 0.000 0.945 237 Q CB 1.103 29.809 28.738 -0.054 0.000 1.115 237 Q HN 0.567 nan 8.270 nan 0.000 0.513 238 L N 0.978 122.208 121.223 0.012 0.000 2.455 238 L HA 0.518 4.864 4.340 0.010 0.000 0.264 238 L C -0.986 176.036 176.870 0.253 0.000 0.968 238 L CA -0.540 54.369 54.840 0.116 0.000 0.827 238 L CB 2.340 44.468 42.059 0.116 0.000 1.317 238 L HN -0.150 nan 8.230 nan 0.000 0.407 239 L N 3.405 124.703 121.223 0.125 0.000 2.333 239 L HA 0.448 4.793 4.340 0.010 0.000 0.280 239 L C -0.414 176.382 176.870 -0.124 0.000 1.004 239 L CA -0.835 53.975 54.840 -0.050 0.000 0.820 239 L CB 2.019 44.032 42.059 -0.077 0.000 1.247 239 L HN 0.394 nan 8.230 nan 0.000 0.416 240 L N 3.982 124.904 121.223 -0.502 0.000 2.490 240 L HA 0.182 4.528 4.340 0.010 0.000 0.274 240 L C 0.037 176.741 176.870 -0.277 0.000 1.201 240 L CA 0.836 55.399 54.840 -0.461 0.000 0.869 240 L CB 0.302 41.825 42.059 -0.893 0.000 1.123 240 L HN 0.618 nan 8.230 nan 0.000 0.484 241 N N 0.000 118.599 118.700 -0.168 0.000 1.763 241 N HA 0.000 4.746 4.740 0.010 0.000 0.220 241 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 241 N CB 0.000 38.434 38.487 -0.089 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667