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 2gre_1_H DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXXNIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXSNIPE ETVEYLAVDX GAXXXXXXXD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSHA FERTHESSIA HTEALVYAYV XSNLIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.336 175.328 0.014 0.000 0.993 3 H CA 0.000 56.048 56.048 0.001 0.000 1.023 3 H CB 0.000 29.767 29.762 0.009 0.000 1.292 4 H N 0.819 119.421 119.070 -0.781 0.000 2.307 4 H HA -0.036 4.520 4.556 0.000 0.000 0.303 4 H C 1.199 176.193 175.328 -0.556 0.000 1.073 4 H CA 2.660 58.393 56.048 -0.524 0.000 1.338 4 H CB -0.082 29.500 29.762 -0.300 0.000 1.389 4 H HN 0.723 nan 8.280 nan 0.000 0.503 5 T N 1.237 115.428 114.554 -0.605 0.000 2.746 5 T HA -0.170 4.180 4.350 0.000 0.000 0.267 5 T C 1.983 176.628 174.700 -0.092 0.000 1.039 5 T CA 1.951 63.941 62.100 -0.183 0.000 1.142 5 T CB -0.059 68.802 68.868 -0.012 0.000 0.866 5 T HN 0.491 nan 8.240 nan 0.000 0.444 6 K N 1.801 122.148 120.400 -0.089 0.000 2.147 6 K HA -0.070 4.250 4.320 0.000 0.000 0.205 6 K C 1.936 178.523 176.600 -0.022 0.000 1.049 6 K CA 1.540 57.837 56.287 0.016 0.000 0.936 6 K CB -0.161 32.413 32.500 0.123 0.000 0.722 6 K HN 0.345 nan 8.250 nan 0.000 0.446 7 E N 0.778 120.929 120.200 -0.081 0.000 2.076 7 E HA -0.023 4.327 4.350 0.000 0.000 0.190 7 E C 0.375 176.965 176.600 -0.016 0.000 0.979 7 E CA 0.842 57.205 56.400 -0.061 0.000 0.807 7 E CB -0.071 29.548 29.700 -0.136 0.000 0.761 7 E HN 0.302 nan 8.360 nan 0.000 0.454 11 L N 2.100 123.348 121.223 0.041 0.000 2.046 11 L HA 0.068 4.408 4.340 0.000 0.000 0.208 11 L C 2.225 179.078 176.870 -0.028 0.000 1.077 11 L CA 1.602 56.458 54.840 0.027 0.000 0.747 11 L CB -0.491 41.591 42.059 0.039 0.000 0.896 11 L HN 0.157 nan 8.230 nan 0.000 0.432 12 I N -0.355 120.203 120.570 -0.020 0.000 2.194 12 I HA -0.370 3.800 4.170 0.000 0.000 0.246 12 I C 2.610 178.703 176.117 -0.041 0.000 1.093 12 I CA 1.706 62.987 61.300 -0.033 0.000 1.355 12 I CB -0.548 37.443 38.000 -0.015 0.000 1.046 12 I HN 0.306 nan 8.210 nan 0.000 0.413 13 K N 0.802 121.188 120.400 -0.024 0.000 2.097 13 K HA -0.193 4.127 4.320 0.000 0.000 0.205 13 K C 1.999 178.564 176.600 -0.058 0.000 1.050 13 K CA 1.481 57.754 56.287 -0.024 0.000 0.938 13 K CB 0.018 32.517 32.500 -0.001 0.000 0.718 13 K HN 0.368 nan 8.250 nan 0.000 0.442 14 E N 0.488 120.646 120.200 -0.070 0.000 2.077 14 E HA -0.159 4.191 4.350 0.000 0.000 0.193 14 E C 2.074 178.497 176.600 -0.295 0.000 0.989 14 E CA 0.995 57.309 56.400 -0.143 0.000 0.800 14 E CB 0.049 29.712 29.700 -0.062 0.000 0.746 14 E HN 0.245 nan 8.360 nan 0.000 0.452 15 L N 0.237 121.306 121.223 -0.256 0.000 2.007 15 L HA -0.151 4.189 4.340 0.000 0.000 0.205 15 L C 2.482 179.225 176.870 -0.213 0.000 1.073 15 L CA 0.687 55.348 54.840 -0.298 0.000 0.744 15 L CB -0.528 41.410 42.059 -0.201 0.000 0.898 15 L HN 0.055 nan 8.230 nan 0.000 0.435 16 V N -0.323 119.518 119.914 -0.121 0.000 2.370 16 V HA -0.311 3.809 4.120 0.000 0.000 0.252 16 V C 2.414 178.465 176.094 -0.071 0.000 1.068 16 V CA 2.074 64.340 62.300 -0.057 0.000 1.061 16 V CB -0.531 31.294 31.823 0.003 0.000 0.656 16 V HN 0.402 nan 8.190 nan 0.000 0.455 17 S N -0.828 114.813 115.700 -0.100 0.000 2.555 17 S HA 0.190 4.660 4.470 0.000 0.000 0.230 17 S C 0.722 175.237 174.600 -0.142 0.000 0.978 17 S CA 0.502 58.645 58.200 -0.095 0.000 0.934 17 S CB -0.247 62.902 63.200 -0.085 0.000 0.766 17 S HN 0.475 nan 8.310 nan 0.000 0.533 18 I N 2.839 123.287 120.570 -0.205 0.000 2.330 18 I HA 0.280 4.450 4.170 0.000 0.000 0.286 18 I C -2.773 173.226 176.117 -0.198 0.000 1.025 18 I CA -2.638 58.531 61.300 -0.219 0.000 1.197 18 I CB 1.346 39.149 38.000 -0.329 0.000 1.358 18 I HN -0.223 nan 8.210 nan 0.000 0.467 19 P HA -0.019 nan 4.420 nan 0.000 0.261 19 P C -0.357 176.818 177.300 -0.208 0.000 1.183 19 P CA 0.236 63.216 63.100 -0.200 0.000 0.761 19 P CB 0.404 32.011 31.700 -0.155 0.000 0.785 20 S N 2.969 118.529 115.700 -0.232 0.000 2.486 20 S HA 0.339 4.809 4.470 0.000 0.000 0.144 20 S C -2.752 171.737 174.600 -0.184 0.000 1.542 20 S CA -1.449 56.630 58.200 -0.202 0.000 1.262 20 S CB 0.299 63.406 63.200 -0.156 0.000 1.462 20 S HN 0.171 nan 8.310 nan 0.000 0.381 21 P HA 0.286 nan 4.420 nan 0.000 0.274 21 P C -0.049 177.222 177.300 -0.049 0.000 1.237 21 P CA -0.049 62.993 63.100 -0.096 0.000 0.793 21 P CB 0.668 32.340 31.700 -0.046 0.000 0.977 22 S N 0.439 116.165 115.700 0.043 0.000 2.552 22 S HA 0.310 4.780 4.470 0.000 0.000 0.289 22 S C 1.554 176.227 174.600 0.121 0.000 1.304 22 S CA 1.296 59.532 58.200 0.061 0.000 1.063 22 S CB -0.704 62.545 63.200 0.081 0.000 0.848 22 S HN 0.924 nan 8.310 nan 0.000 0.499 23 G N 2.628 111.459 108.800 0.051 0.000 2.213 23 G HA2 -0.233 3.728 3.960 0.000 0.000 0.236 23 G HA3 -0.233 3.728 3.960 0.000 0.000 0.236 23 G C 0.033 174.777 174.900 -0.260 0.000 0.991 23 G CA 0.131 45.297 45.100 0.111 0.000 0.629 23 G HN 0.711 nan 8.290 nan 0.000 0.517 24 N N 0.303 118.670 118.700 -0.554 0.000 2.697 24 N HA 0.404 5.144 4.740 0.000 0.000 0.253 24 N C 0.788 176.063 175.510 -0.392 0.000 1.604 24 N CA 0.634 53.240 53.050 -0.741 0.000 0.772 24 N CB 0.385 37.900 38.487 -1.620 0.000 1.267 24 N HN 0.344 nan 8.380 nan 0.000 0.510 25 T N -2.907 111.513 114.554 -0.224 0.000 3.084 25 T HA 0.335 4.685 4.350 0.000 0.000 0.270 25 T C 1.542 176.183 174.700 -0.098 0.000 1.008 25 T CA 0.276 62.291 62.100 -0.142 0.000 0.900 25 T CB 0.481 69.299 68.868 -0.084 0.000 1.084 25 T HN 0.162 nan 8.240 nan 0.000 0.538 26 A N 2.443 125.201 122.820 -0.102 0.000 1.972 26 A HA -0.035 4.285 4.320 0.000 0.000 0.219 26 A C 2.416 179.974 177.584 -0.043 0.000 1.169 26 A CA 1.146 53.146 52.037 -0.062 0.000 0.635 26 A CB -0.457 18.508 19.000 -0.058 0.000 0.810 26 A HN 0.432 nan 8.150 nan 0.000 0.446 27 K N -0.705 119.660 120.400 -0.059 0.000 2.025 27 K HA -0.025 4.295 4.320 0.000 0.000 0.207 27 K C 1.835 178.438 176.600 0.005 0.000 1.049 27 K CA 1.032 57.302 56.287 -0.029 0.000 0.933 27 K CB -0.293 32.172 32.500 -0.058 0.000 0.714 27 K HN 0.414 nan 8.250 nan 0.000 0.438 28 I N 1.753 122.299 120.570 -0.040 0.000 2.361 28 I HA -0.236 3.934 4.170 0.000 0.000 0.251 28 I C 1.990 178.142 176.117 0.059 0.000 1.133 28 I CA 1.109 62.392 61.300 -0.028 0.000 1.413 28 I CB -0.327 37.617 38.000 -0.093 0.000 1.073 28 I HN 0.107 nan 8.210 nan 0.000 0.424 29 I N 0.881 121.465 120.570 0.023 0.000 2.286 29 I HA -0.216 3.954 4.170 0.000 0.000 0.245 29 I C 2.124 178.260 176.117 0.032 0.000 1.104 29 I CA 0.957 62.271 61.300 0.024 0.000 1.397 29 I CB -1.601 36.399 38.000 0.000 0.000 1.072 29 I HN 0.251 nan 8.210 nan 0.000 0.417 30 N N 1.062 119.781 118.700 0.032 0.000 2.104 30 N HA -0.241 4.499 4.740 0.000 0.000 0.190 30 N C 1.877 177.408 175.510 0.036 0.000 1.024 30 N CA 1.214 54.276 53.050 0.020 0.000 0.853 30 N CB -0.824 37.672 38.487 0.016 0.000 1.008 30 N HN 0.289 nan 8.380 nan 0.000 0.424 31 F N 1.575 121.494 119.950 -0.052 0.000 2.095 31 F HA -0.093 4.434 4.527 0.000 0.000 0.298 31 F C 2.114 177.886 175.800 -0.047 0.000 1.104 31 F CA 1.195 59.169 58.000 -0.043 0.000 1.232 31 F CB -0.266 38.700 39.000 -0.057 0.000 0.987 31 F HN -0.079 nan 8.300 nan 0.000 0.475 32 I N 0.162 120.805 120.570 0.122 0.000 2.315 32 I HA -0.240 3.930 4.170 0.000 0.000 0.248 32 I C 2.267 178.309 176.117 -0.124 0.000 1.117 32 I CA 1.356 62.640 61.300 -0.027 0.000 1.404 32 I CB -0.533 37.467 38.000 -0.000 0.000 1.071 32 I HN 0.190 nan 8.210 nan 0.000 0.419 33 E N 0.614 120.758 120.200 -0.093 0.000 2.058 33 E HA -0.297 4.054 4.350 0.000 0.000 0.194 33 E C 1.845 178.337 176.600 -0.180 0.000 0.997 33 E CA 1.802 58.131 56.400 -0.118 0.000 0.801 33 E CB -0.233 29.424 29.700 -0.072 0.000 0.746 33 E HN 0.412 nan 8.360 nan 0.000 0.450 34 N N -0.028 118.554 118.700 -0.197 0.000 2.120 34 N HA -0.219 4.521 4.740 0.000 0.000 0.188 34 N C 1.692 177.004 175.510 -0.329 0.000 1.024 34 N CA 1.070 53.976 53.050 -0.240 0.000 0.852 34 N CB -0.284 38.063 38.487 -0.234 0.000 1.003 34 N HN 0.164 nan 8.380 nan 0.000 0.424 35 Y N 0.365 120.322 120.300 -0.572 0.000 2.193 35 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 35 Y C 1.784 177.187 175.900 -0.829 0.000 1.166 35 Y CA 1.795 59.515 58.100 -0.634 0.000 1.181 35 Y CB -0.057 38.028 38.460 -0.626 0.000 0.976 35 Y HN 0.127 nan 8.280 nan 0.000 0.520 36 V N -2.044 117.444 119.914 -0.711 0.000 3.542 36 V HA 0.094 4.214 4.120 0.000 0.000 0.296 36 V C 1.754 177.435 176.094 -0.690 0.000 1.364 36 V CA 0.682 62.269 62.300 -1.189 0.000 1.118 36 V CB -0.621 30.748 31.823 -0.757 0.000 0.972 36 V HN 0.401 nan 8.190 nan 0.000 0.430 37 S N 0.953 116.387 115.700 -0.443 0.000 2.382 37 S HA -0.107 4.363 4.470 0.000 0.000 0.228 37 S C 1.464 175.996 174.600 -0.114 0.000 1.027 37 S CA 1.320 59.390 58.200 -0.217 0.000 0.991 37 S CB -0.406 62.691 63.200 -0.172 0.000 0.823 37 S HN 0.610 nan 8.310 nan 0.000 0.469 38 E N 0.107 120.256 120.200 -0.084 0.000 2.437 38 E HA 0.180 4.530 4.350 0.000 0.000 0.189 38 E C -0.737 176.011 176.600 0.247 0.000 1.054 38 E CA -0.177 56.259 56.400 0.060 0.000 0.874 38 E CB -0.115 29.616 29.700 0.052 0.000 1.011 38 E HN 0.604 nan 8.360 nan 0.000 0.474 39 W N 0.829 122.093 121.300 -0.060 0.000 2.332 39 W HA 0.311 4.971 4.660 0.000 0.000 0.351 39 W C 1.677 178.176 176.519 -0.034 0.000 1.195 39 W CA -1.485 55.830 57.345 -0.050 0.000 1.334 39 W CB -0.323 29.107 29.460 -0.049 0.000 1.206 39 W HN -0.029 nan 8.180 nan 0.000 0.637 40 N N -0.112 118.698 118.700 0.184 0.000 2.061 40 N HA -0.174 4.566 4.740 0.000 0.000 0.193 40 N C 0.426 176.004 175.510 0.114 0.000 1.030 40 N CA 1.054 54.166 53.050 0.103 0.000 0.856 40 N CB -0.114 38.399 38.487 0.045 0.000 1.023 40 N HN 0.171 nan 8.380 nan 0.000 0.424 41 V N 1.186 121.197 119.914 0.161 0.000 2.726 41 V HA -0.076 4.044 4.120 0.000 0.000 0.304 41 V C 0.517 176.672 176.094 0.103 0.000 1.115 41 V CA 0.118 62.500 62.300 0.137 0.000 1.264 41 V CB 0.283 32.210 31.823 0.174 0.000 0.867 41 V HN 0.187 nan 8.190 nan 0.000 0.498 42 E N 2.657 122.910 120.200 0.089 0.000 2.376 42 E HA 0.178 4.528 4.350 0.000 0.000 0.266 42 E C -0.347 176.302 176.600 0.082 0.000 1.009 42 E CA 0.003 56.447 56.400 0.074 0.000 0.902 42 E CB 0.816 30.560 29.700 0.073 0.000 0.972 42 E HN 0.898 nan 8.360 nan 0.000 0.439 43 T N 5.226 119.813 114.554 0.055 0.000 2.840 43 T HA 0.340 4.690 4.350 0.000 0.000 0.287 43 T C -0.884 173.836 174.700 0.033 0.000 0.991 43 T CA -0.666 61.459 62.100 0.042 0.000 0.964 43 T CB 0.787 69.658 68.868 0.005 0.000 0.954 43 T HN 0.454 nan 8.240 nan 0.000 0.438 44 K N 3.044 123.467 120.400 0.039 0.000 2.508 44 K HA 0.652 4.972 4.320 0.000 0.000 0.260 44 K C -1.387 175.226 176.600 0.021 0.000 0.949 44 K CA -1.073 55.230 56.287 0.027 0.000 0.834 44 K CB 2.174 34.693 32.500 0.032 0.000 1.365 44 K HN 0.458 nan 8.250 nan 0.000 0.437 45 R N 2.928 123.436 120.500 0.013 0.000 2.412 45 R HA 0.234 4.574 4.340 0.000 0.000 0.304 45 R C -0.681 175.623 176.300 0.008 0.000 1.066 45 R CA -0.343 55.762 56.100 0.009 0.000 0.923 45 R CB 0.472 30.774 30.300 0.004 0.000 1.156 45 R HN 0.865 nan 8.270 nan 0.000 0.513 46 N N 1.817 120.522 118.700 0.008 0.000 2.003 46 N HA -0.252 4.488 4.740 0.000 0.000 0.281 46 N C 0.260 175.775 175.510 0.008 0.000 1.205 46 N CA 0.937 53.991 53.050 0.008 0.000 0.840 46 N CB 0.402 38.895 38.487 0.010 0.000 1.049 46 N HN 0.665 nan 8.380 nan 0.000 0.480 47 N N 0.961 119.667 118.700 0.010 0.000 2.216 47 N HA -0.118 4.622 4.740 0.000 0.000 0.183 47 N C 1.129 176.647 175.510 0.012 0.000 1.017 47 N CA 0.666 53.722 53.050 0.011 0.000 0.861 47 N CB 0.034 38.529 38.487 0.013 0.000 0.986 47 N HN 0.366 nan 8.380 nan 0.000 0.428 48 K N 0.225 120.634 120.400 0.015 0.000 2.218 48 K HA -0.077 4.243 4.320 0.000 0.000 0.205 48 K C 1.192 177.800 176.600 0.012 0.000 1.046 48 K CA 1.162 57.459 56.287 0.017 0.000 0.933 48 K CB -0.533 31.979 32.500 0.020 0.000 0.728 48 K HN 0.353 nan 8.250 nan 0.000 0.454 49 G N -2.140 106.666 108.800 0.009 0.000 2.159 49 G HA2 -0.218 3.742 3.960 0.000 0.000 0.227 49 G HA3 -0.218 3.742 3.960 0.000 0.000 0.227 49 G C 0.238 175.143 174.900 0.007 0.000 0.986 49 G CA 0.159 45.262 45.100 0.004 0.000 0.651 49 G HN 0.582 nan 8.290 nan 0.000 0.523 50 A N -0.776 122.052 122.820 0.014 0.000 2.259 50 A HA 0.862 5.182 4.320 0.000 0.000 0.278 50 A C -0.222 177.373 177.584 0.019 0.000 1.107 50 A CA -0.005 52.044 52.037 0.020 0.000 0.828 50 A CB 1.008 20.024 19.000 0.026 0.000 1.111 50 A HN 1.143 nan 8.150 nan 0.000 0.498 51 L N 0.153 121.393 121.223 0.027 0.000 2.385 51 L HA 0.605 4.945 4.340 0.000 0.000 0.273 51 L C -1.307 175.593 176.870 0.049 0.000 0.990 51 L CA -0.052 54.806 54.840 0.031 0.000 0.821 51 L CB 1.678 43.753 42.059 0.028 0.000 1.279 51 L HN 0.525 nan 8.230 nan 0.000 0.412 52 I N 5.377 125.980 120.570 0.055 0.000 2.382 52 I HA 0.396 4.566 4.170 0.000 0.000 0.286 52 I C -1.035 175.160 176.117 0.129 0.000 1.002 52 I CA -0.305 61.044 61.300 0.082 0.000 1.135 52 I CB 1.436 39.458 38.000 0.036 0.000 1.288 52 I HN 0.224 nan 8.210 nan 0.000 0.448 53 L N 6.308 127.652 121.223 0.200 0.000 2.276 53 L HA 0.520 4.860 4.340 0.000 0.000 0.286 53 L C 0.078 177.151 176.870 0.339 0.000 1.024 53 L CA 0.088 55.065 54.840 0.229 0.000 0.826 53 L CB 1.311 43.491 42.059 0.202 0.000 1.211 53 L HN 0.512 nan 8.230 nan 0.000 0.422 54 T N 2.979 117.683 114.554 0.250 0.000 2.770 54 T HA 0.551 4.901 4.350 0.000 0.000 0.283 54 T C -0.215 174.562 174.700 0.127 0.000 0.988 54 T CA -0.410 61.808 62.100 0.197 0.000 0.957 54 T CB 1.353 70.346 68.868 0.207 0.000 0.930 54 T HN 0.129 nan 8.240 nan 0.000 0.443 55 V N 5.125 125.108 119.914 0.115 0.000 2.370 55 V HA 0.324 4.444 4.120 0.000 0.000 0.279 55 V C 0.576 176.635 176.094 -0.059 0.000 1.029 55 V CA -0.927 61.412 62.300 0.065 0.000 0.870 55 V CB 1.097 33.005 31.823 0.142 0.000 0.984 55 V HN 0.716 nan 8.190 nan 0.000 0.451 56 K N 2.976 123.338 120.400 -0.063 0.000 2.326 56 K HA 0.483 4.803 4.320 0.000 0.000 0.275 56 K C 0.463 177.002 176.600 -0.102 0.000 1.018 56 K CA 0.085 56.306 56.287 -0.110 0.000 0.962 56 K CB 1.433 33.894 32.500 -0.065 0.000 0.953 56 K HN 0.897 nan 8.250 nan 0.000 0.475 57 G N 0.996 109.717 108.800 -0.131 0.000 2.788 57 G HA2 0.159 4.119 3.960 0.000 0.000 0.293 57 G HA3 0.159 4.119 3.960 0.000 0.000 0.293 57 G C 0.425 175.255 174.900 -0.117 0.000 1.305 57 G CA -0.484 44.541 45.100 -0.124 0.000 1.005 57 G HN 0.582 nan 8.290 nan 0.000 0.496 58 K N -0.713 119.599 120.400 -0.148 0.000 2.044 58 K HA -0.138 4.182 4.320 0.000 0.000 0.210 58 K C 0.654 177.192 176.600 -0.104 0.000 1.049 58 K CA 1.111 57.320 56.287 -0.129 0.000 0.927 58 K CB -0.020 32.386 32.500 -0.158 0.000 0.713 58 K HN 0.387 nan 8.250 nan 0.000 0.443 59 N N 1.240 119.854 118.700 -0.143 0.000 2.437 59 N HA -0.035 4.705 4.740 0.000 0.000 0.243 59 N C -0.938 174.619 175.510 0.077 0.000 1.041 59 N CA 0.191 53.231 53.050 -0.015 0.000 0.940 59 N CB 1.361 39.867 38.487 0.031 0.000 1.133 59 N HN 0.081 nan 8.380 nan 0.000 0.506 60 D N 2.255 122.708 120.400 0.088 0.000 2.368 60 D HA 0.270 4.910 4.640 0.000 0.000 0.218 60 D C 1.074 177.567 176.300 0.323 0.000 1.112 60 D CA -0.001 54.090 54.000 0.153 0.000 0.834 60 D CB 0.421 41.265 40.800 0.074 0.000 0.953 60 D HN 0.535 nan 8.370 nan 0.000 0.505 61 A N -0.466 122.484 122.820 0.217 0.000 1.984 61 A HA 0.163 4.483 4.320 0.000 0.000 0.214 61 A C 0.820 178.453 177.584 0.082 0.000 1.173 61 A CA 0.441 52.555 52.037 0.128 0.000 0.673 61 A CB 0.175 19.227 19.000 0.086 0.000 0.830 61 A HN 0.276 nan 8.150 nan 0.000 0.453 62 Q N 0.002 119.922 119.800 0.201 0.000 2.292 62 Q HA 0.447 4.787 4.340 0.000 0.000 0.270 62 Q C -1.490 174.666 176.000 0.259 0.000 1.024 62 Q CA -0.293 55.571 55.803 0.101 0.000 0.768 62 Q CB 1.781 30.530 28.738 0.017 0.000 1.250 62 Q HN 0.731 nan 8.270 nan 0.000 0.447 63 H N 0.473 119.530 119.070 -0.022 0.000 2.651 63 H HA 0.666 5.222 4.556 0.000 0.000 0.353 63 H C -0.666 174.608 175.328 -0.090 0.000 1.178 63 H CA -1.118 54.912 56.048 -0.030 0.000 1.224 63 H CB 2.055 31.859 29.762 0.070 0.000 1.702 63 H HN 0.279 nan 8.280 nan 0.000 0.550 64 R N 1.277 121.788 120.500 0.018 0.000 2.750 64 R HA 0.359 4.699 4.340 0.000 0.000 0.281 64 R C -1.981 174.262 176.300 -0.096 0.000 0.972 64 R CA -0.802 55.254 56.100 -0.074 0.000 0.912 64 R CB 1.265 31.465 30.300 -0.166 0.000 1.187 64 R HN 0.364 nan 8.270 nan 0.000 0.464 65 L N 5.433 126.583 121.223 -0.122 0.000 2.441 65 L HA 0.520 4.860 4.340 0.000 0.000 0.270 65 L C -1.922 174.730 176.870 -0.363 0.000 0.973 65 L CA -0.666 54.027 54.840 -0.245 0.000 0.842 65 L CB 1.415 43.313 42.059 -0.268 0.000 1.239 65 L HN 0.613 nan 8.230 nan 0.000 0.406 66 L N 3.735 124.721 121.223 -0.396 0.000 2.334 66 L HA 0.749 5.089 4.340 0.000 0.000 0.275 66 L C 0.397 177.150 176.870 -0.195 0.000 1.036 66 L CA 0.044 54.734 54.840 -0.250 0.000 0.807 66 L CB 1.899 43.881 42.059 -0.129 0.000 1.231 66 L HN 0.725 nan 8.230 nan 0.000 0.438 67 T N 1.645 116.125 114.554 -0.122 0.000 2.952 67 T HA 0.878 5.228 4.350 0.000 0.000 0.305 67 T C -1.465 173.280 174.700 0.075 0.000 1.064 67 T CA -0.326 61.754 62.100 -0.033 0.000 1.008 67 T CB 1.283 70.091 68.868 -0.100 0.000 1.078 67 T HN 0.781 nan 8.240 nan 0.000 0.459 68 A N 3.630 126.512 122.820 0.103 0.000 2.454 68 A HA 0.816 5.136 4.320 0.000 0.000 0.302 68 A C -0.854 176.805 177.584 0.124 0.000 1.079 68 A CA -0.836 51.260 52.037 0.098 0.000 0.731 68 A CB 1.187 20.217 19.000 0.049 0.000 1.299 68 A HN 1.014 nan 8.150 nan 0.000 0.413 69 H N 0.523 119.633 119.070 0.068 0.000 2.472 69 H HA 0.525 5.081 4.556 0.000 0.000 0.338 69 H C 0.244 175.595 175.328 0.037 0.000 1.133 69 H CA -0.169 55.912 56.048 0.055 0.000 1.216 69 H CB 1.261 31.064 29.762 0.068 0.000 1.497 69 H HN 0.547 nan 8.280 nan 0.000 0.500 70 V N -0.654 119.306 119.914 0.076 0.000 3.506 70 V HA -0.021 4.099 4.120 0.000 0.000 0.263 70 V C 0.598 176.719 176.094 0.045 0.000 1.203 70 V CA 0.191 62.494 62.300 0.005 0.000 1.133 70 V CB -0.587 31.228 31.823 -0.013 0.000 0.802 70 V HN 0.787 nan 8.190 nan 0.000 0.459 71 D N 2.279 122.772 120.400 0.155 0.000 2.372 71 D HA 0.292 4.932 4.640 0.000 0.000 0.243 71 D C 0.337 176.752 176.300 0.193 0.000 1.121 71 D CA 0.674 54.749 54.000 0.124 0.000 0.898 71 D CB 1.750 42.610 40.800 0.100 0.000 1.202 71 D HN 0.478 nan 8.370 nan 0.000 0.428 72 T N -1.446 113.156 114.554 0.080 0.000 2.910 72 T HA 0.515 4.865 4.350 0.000 0.000 0.287 72 T C 0.424 175.191 174.700 0.111 0.000 1.050 72 T CA -1.097 61.072 62.100 0.115 0.000 1.011 72 T CB 0.722 69.581 68.868 -0.015 0.000 1.195 72 T HN 0.347 nan 8.240 nan 0.000 0.540 73 L N 1.414 122.739 121.223 0.169 0.000 2.490 73 L HA 0.557 4.897 4.340 0.000 0.000 0.274 73 L C 1.128 178.059 176.870 0.101 0.000 1.201 73 L CA 0.262 55.187 54.840 0.142 0.000 0.869 73 L CB -0.119 41.935 42.059 -0.008 0.000 1.123 73 L HN 1.100 nan 8.230 nan 0.000 0.484 74 G N 1.089 109.955 108.800 0.110 0.000 2.753 74 G HA2 0.782 4.742 3.960 0.000 0.000 0.303 74 G HA3 0.782 4.742 3.960 0.000 0.000 0.303 74 G C -1.877 173.120 174.900 0.161 0.000 1.242 74 G CA 0.156 45.166 45.100 -0.150 0.000 0.810 74 G HN 0.822 nan 8.290 nan 0.000 0.515 78 K N 3.179 123.573 120.400 -0.010 0.000 2.365 78 K HA 0.469 4.789 4.320 0.000 0.000 0.195 78 K C 0.382 176.975 176.600 -0.012 0.000 1.079 78 K CA 0.630 56.912 56.287 -0.008 0.000 0.979 78 K CB 1.275 33.784 32.500 0.015 0.000 0.929 78 K HN 0.670 nan 8.250 nan 0.000 0.523 79 E N 0.321 120.513 120.200 -0.014 0.000 2.378 79 E HA 0.252 4.602 4.350 0.000 0.000 0.283 79 E C -1.585 175.004 176.600 -0.019 0.000 0.979 79 E CA -0.667 55.723 56.400 -0.016 0.000 0.795 79 E CB 1.463 31.155 29.700 -0.014 0.000 1.221 79 E HN 0.198 nan 8.360 nan 0.000 0.428 80 I N 4.315 124.874 120.570 -0.018 0.000 2.307 80 I HA 0.255 4.425 4.170 0.000 0.000 0.287 80 I C 0.216 176.322 176.117 -0.018 0.000 1.054 80 I CA -0.568 60.719 61.300 -0.021 0.000 1.218 80 I CB 0.811 38.797 38.000 -0.023 0.000 1.398 80 I HN 0.294 nan 8.210 nan 0.000 0.475 81 K N 7.388 127.776 120.400 -0.019 0.000 2.319 81 K HA 0.128 4.448 4.320 0.000 0.000 0.265 81 K C -1.250 175.346 176.600 -0.008 0.000 1.000 81 K CA -1.213 55.065 56.287 -0.014 0.000 0.943 81 K CB 0.657 33.147 32.500 -0.017 0.000 0.950 81 K HN 0.259 nan 8.250 nan 0.000 0.485 82 P HA -0.244 nan 4.420 nan 0.000 0.216 82 P C 0.619 177.930 177.300 0.018 0.000 1.154 82 P CA 1.679 64.782 63.100 0.007 0.000 0.865 82 P CB 0.015 31.719 31.700 0.006 0.000 0.789 83 D N -1.442 118.970 120.400 0.020 0.000 2.371 83 D HA 0.003 4.643 4.640 0.000 0.000 0.221 83 D C 1.468 177.791 176.300 0.038 0.000 0.986 83 D CA 1.088 55.113 54.000 0.042 0.000 0.899 83 D CB -0.852 39.971 40.800 0.037 0.000 0.902 83 D HN 0.344 nan 8.370 nan 0.000 0.530 84 G N -0.012 108.789 108.800 0.002 0.000 2.179 84 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 84 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 84 G C 0.307 175.175 174.900 -0.053 0.000 0.990 84 G CA -0.110 44.967 45.100 -0.037 0.000 0.646 84 G HN 0.463 nan 8.290 nan 0.000 0.517 85 R N -0.797 119.684 120.500 -0.032 0.000 2.549 85 R HA 0.735 5.075 4.340 0.000 0.000 0.267 85 R C -0.376 175.904 176.300 -0.034 0.000 1.045 85 R CA -0.805 55.274 56.100 -0.035 0.000 1.115 85 R CB 0.695 30.980 30.300 -0.024 0.000 1.121 85 R HN 0.070 nan 8.270 nan 0.000 0.543 86 L N 0.250 121.454 121.223 -0.032 0.000 2.325 86 L HA 0.357 4.697 4.340 0.000 0.000 0.278 86 L C 0.079 176.925 176.870 -0.039 0.000 1.023 86 L CA 0.014 54.837 54.840 -0.029 0.000 0.811 86 L CB 1.847 43.895 42.059 -0.017 0.000 1.249 86 L HN 0.532 nan 8.230 nan 0.000 0.431 87 S N 2.527 118.204 115.700 -0.039 0.000 2.586 87 S HA 0.750 5.220 4.470 0.000 0.000 0.274 87 S C -0.352 174.227 174.600 -0.035 0.000 1.281 87 S CA -0.411 57.757 58.200 -0.054 0.000 1.035 87 S CB 0.563 63.740 63.200 -0.038 0.000 0.962 87 S HN 0.354 nan 8.310 nan 0.000 0.512 88 L N 1.751 122.939 121.223 -0.059 0.000 2.354 88 L HA 0.623 4.963 4.340 0.000 0.000 0.269 88 L C 0.222 177.196 176.870 0.174 0.000 1.005 88 L CA -0.562 54.304 54.840 0.043 0.000 0.819 88 L CB 2.078 44.171 42.059 0.056 0.000 1.311 88 L HN 0.535 nan 8.230 nan 0.000 0.423 92 G N 3.636 112.484 108.800 0.080 0.000 2.796 92 G HA2 0.220 4.180 3.960 0.000 0.000 0.571 92 G HA3 0.220 4.180 3.960 0.000 0.000 0.571 92 G C -0.225 174.648 174.900 -0.046 0.000 1.370 92 G CA -0.369 44.766 45.100 0.058 0.000 0.856 92 G HN 1.227 nan 8.290 nan 0.000 0.538 93 G N -0.072 108.665 108.800 -0.104 0.000 2.468 93 G HA2 0.892 4.852 3.960 0.000 0.000 0.320 93 G HA3 0.892 4.852 3.960 0.000 0.000 0.320 93 G C -0.277 174.487 174.900 -0.227 0.000 1.137 93 G CA 0.349 45.312 45.100 -0.227 0.000 0.984 93 G HN 1.655 nan 8.290 nan 0.000 0.462 94 F N 0.561 120.297 119.950 -0.357 0.000 2.849 94 F HA 0.768 5.295 4.527 0.000 0.000 0.341 94 F C -0.356 175.273 175.800 -0.286 0.000 1.185 94 F CA -1.956 55.853 58.000 -0.317 0.000 1.007 94 F CB 1.154 39.972 39.000 -0.303 0.000 1.454 94 F HN 0.097 nan 8.300 nan 0.000 0.518 95 R N 0.250 120.759 120.500 0.015 0.000 2.346 95 R HA 0.149 4.489 4.340 0.000 0.000 0.311 95 R C 0.068 176.439 176.300 0.118 0.000 0.983 95 R CA -0.516 55.556 56.100 -0.047 0.000 0.880 95 R CB 1.038 31.359 30.300 0.036 0.000 1.100 95 R HN 1.033 nan 8.270 nan 0.000 0.453 96 W N 1.922 123.228 121.300 0.009 0.000 2.342 96 W HA -0.234 4.426 4.660 0.000 0.000 0.297 96 W C 1.643 178.212 176.519 0.083 0.000 1.213 96 W CA 0.450 57.845 57.345 0.083 0.000 1.251 96 W CB 0.015 29.482 29.460 0.012 0.000 1.136 96 W HN 0.594 nan 8.180 nan 0.000 0.526 97 N N 0.343 119.215 118.700 0.288 0.000 2.049 97 N HA -0.264 4.476 4.740 0.000 0.000 0.198 97 N C 1.788 177.406 175.510 0.180 0.000 1.030 97 N CA 2.502 55.666 53.050 0.189 0.000 0.870 97 N CB -1.337 37.234 38.487 0.140 0.000 1.045 97 N HN 0.163 nan 8.380 nan 0.000 0.434 98 S N -0.164 115.626 115.700 0.150 0.000 2.465 98 S HA -0.102 4.368 4.470 0.000 0.000 0.241 98 S C 1.663 176.237 174.600 -0.043 0.000 1.000 98 S CA 1.252 59.474 58.200 0.037 0.000 0.964 98 S CB -0.548 62.539 63.200 -0.188 0.000 0.763 98 S HN 0.277 nan 8.310 nan 0.000 0.512 99 V N -1.575 118.337 119.914 -0.003 0.000 3.214 99 V HA 0.409 4.529 4.120 0.000 0.000 0.330 99 V C 0.285 176.368 176.094 -0.018 0.000 1.403 99 V CA -0.643 61.569 62.300 -0.147 0.000 1.143 99 V CB -0.681 30.859 31.823 -0.472 0.000 1.098 99 V HN 0.409 nan 8.190 nan 0.000 0.463 100 E N 1.329 121.565 120.200 0.061 0.000 2.384 100 E HA 0.383 4.733 4.350 0.000 0.000 0.266 100 E C 1.391 178.002 176.600 0.018 0.000 1.012 100 E CA 0.859 57.287 56.400 0.046 0.000 0.901 100 E CB 0.638 30.372 29.700 0.057 0.000 0.967 100 E HN 0.800 nan 8.360 nan 0.000 0.435 101 G N 3.635 112.445 108.800 0.017 0.000 2.168 101 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 101 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 101 G C 0.218 175.081 174.900 -0.062 0.000 0.977 101 G CA 0.770 45.871 45.100 0.002 0.000 0.659 101 G HN 0.624 nan 8.290 nan 0.000 0.533 102 E N -0.300 119.876 120.200 -0.039 0.000 2.366 102 E HA 0.554 4.904 4.350 0.000 0.000 0.266 102 E C 0.289 176.941 176.600 0.087 0.000 1.051 102 E CA -0.765 55.587 56.400 -0.081 0.000 0.884 102 E CB 0.289 29.948 29.700 -0.068 0.000 1.006 102 E HN 0.389 nan 8.360 nan 0.000 0.417 103 Y N 2.084 122.451 120.300 0.111 0.000 2.301 103 Y HA 0.343 4.893 4.550 0.000 0.000 0.328 103 Y C 0.500 176.508 175.900 0.179 0.000 1.242 103 Y CA -1.175 56.996 58.100 0.119 0.000 1.323 103 Y CB 0.759 39.272 38.460 0.088 0.000 1.266 103 Y HN 0.588 nan 8.280 nan 0.000 0.527 104 C N -0.139 119.366 119.300 0.342 0.000 3.285 104 C HA 0.738 5.198 4.460 0.000 0.000 0.320 104 C C -1.082 174.008 174.990 0.166 0.000 1.411 104 C CA -0.904 58.280 59.018 0.277 0.000 1.429 104 C CB 1.807 29.740 27.740 0.322 0.000 1.812 104 C HN 0.882 nan 8.230 nan 0.000 0.454 105 E N 0.027 120.290 120.200 0.105 0.000 2.317 105 E HA 0.722 5.072 4.350 0.000 0.000 0.270 105 E C -1.478 175.163 176.600 0.068 0.000 0.885 105 E CA -0.570 55.874 56.400 0.074 0.000 0.760 105 E CB 2.227 31.948 29.700 0.036 0.000 1.227 105 E HN 0.660 nan 8.360 nan 0.000 0.434 106 I N 1.710 122.335 120.570 0.092 0.000 2.418 106 I HA 0.243 4.413 4.170 0.000 0.000 0.287 106 I C -0.283 175.896 176.117 0.104 0.000 1.008 106 I CA -0.469 60.898 61.300 0.111 0.000 1.104 106 I CB 1.714 39.802 38.000 0.147 0.000 1.264 106 I HN 0.376 nan 8.210 nan 0.000 0.438 107 E N 5.423 125.682 120.200 0.099 0.000 2.109 107 E HA 0.323 4.673 4.350 0.000 0.000 0.278 107 E C -0.687 175.977 176.600 0.107 0.000 0.954 107 E CA -0.540 55.906 56.400 0.077 0.000 0.779 107 E CB 1.083 30.817 29.700 0.057 0.000 1.093 107 E HN 0.573 nan 8.360 nan 0.000 0.401 108 T N 3.040 117.648 114.554 0.090 0.000 2.932 108 T HA -0.049 4.301 4.350 0.000 0.000 0.312 108 T C 1.460 176.204 174.700 0.074 0.000 1.071 108 T CA -0.104 62.053 62.100 0.094 0.000 1.128 108 T CB 1.120 70.043 68.868 0.091 0.000 0.984 108 T HN 0.532 nan 8.240 nan 0.000 0.549 109 S N 1.900 117.644 115.700 0.074 0.000 2.408 109 S HA -0.189 4.281 4.470 0.000 0.000 0.241 109 S C 1.937 176.561 174.600 0.040 0.000 1.080 109 S CA 2.013 60.250 58.200 0.060 0.000 1.109 109 S CB -0.401 62.830 63.200 0.050 0.000 0.966 109 S HN 0.911 nan 8.310 nan 0.000 0.449 110 S N -0.218 115.502 115.700 0.033 0.000 2.679 110 S HA 0.485 4.955 4.470 0.000 0.000 0.233 110 S C 1.234 175.832 174.600 -0.002 0.000 0.951 110 S CA 0.455 58.665 58.200 0.016 0.000 0.973 110 S CB 0.154 63.365 63.200 0.018 0.000 0.778 110 S HN 0.827 nan 8.310 nan 0.000 0.477 111 G N 1.173 109.971 108.800 -0.003 0.000 2.184 111 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 111 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 111 G C 0.054 174.917 174.900 -0.060 0.000 0.975 111 G CA 0.435 45.520 45.100 -0.026 0.000 0.642 111 G HN 0.657 nan 8.290 nan 0.000 0.536 112 K N 0.713 121.067 120.400 -0.076 0.000 2.326 112 K HA 0.495 4.815 4.320 0.000 0.000 0.275 112 K C -0.035 176.411 176.600 -0.257 0.000 1.018 112 K CA 0.337 56.512 56.287 -0.187 0.000 0.962 112 K CB 0.398 32.780 32.500 -0.196 0.000 0.953 112 K HN 0.064 nan 8.250 nan 0.000 0.475 113 T N 2.652 116.962 114.554 -0.407 0.000 2.856 113 T HA 0.482 4.832 4.350 0.000 0.000 0.283 113 T C -1.558 172.820 174.700 -0.536 0.000 1.008 113 T CA -0.404 61.514 62.100 -0.304 0.000 0.997 113 T CB 0.393 69.158 68.868 -0.171 0.000 0.992 113 T HN 0.389 nan 8.240 nan 0.000 0.454 114 Y N 0.486 120.785 120.300 -0.002 0.000 2.524 114 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 114 Y C 0.803 176.701 175.900 -0.004 0.000 1.005 114 Y CA -1.211 56.884 58.100 -0.009 0.000 1.025 114 Y CB 1.849 40.300 38.460 -0.015 0.000 1.275 114 Y HN 0.653 nan 8.280 nan 0.000 0.460 115 T N -0.898 113.744 114.554 0.147 0.000 2.902 115 T HA 0.905 5.255 4.350 0.000 0.000 0.280 115 T C 0.170 174.908 174.700 0.064 0.000 0.992 115 T CA -0.226 61.919 62.100 0.075 0.000 1.015 115 T CB 1.701 70.575 68.868 0.010 0.000 1.044 115 T HN 1.010 nan 8.240 nan 0.000 0.520 116 G N -0.216 108.623 108.800 0.064 0.000 2.606 116 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 116 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 116 G C -1.431 173.551 174.900 0.136 0.000 1.360 116 G CA -0.859 44.284 45.100 0.071 0.000 0.783 116 G HN 0.865 nan 8.290 nan 0.000 0.484 117 T N 0.945 115.587 114.554 0.147 0.000 2.916 117 T HA 0.476 4.826 4.350 0.000 0.000 0.298 117 T C -0.298 174.497 174.700 0.159 0.000 1.031 117 T CA -0.450 61.789 62.100 0.231 0.000 0.993 117 T CB 1.456 70.474 68.868 0.249 0.000 1.045 117 T HN 0.434 nan 8.240 nan 0.000 0.454 118 I N 3.883 124.552 120.570 0.166 0.000 2.471 118 I HA 0.369 4.539 4.170 0.000 0.000 0.286 118 I C 0.123 176.269 176.117 0.049 0.000 1.079 118 I CA -0.073 61.287 61.300 0.100 0.000 1.398 118 I CB -0.301 37.767 38.000 0.113 0.000 1.403 118 I HN 0.530 nan 8.210 nan 0.000 0.530 141 I N -1.707 118.665 120.570 -0.330 0.000 2.693 141 I HA 0.934 5.104 4.170 0.000 0.000 0.303 141 I C 0.106 176.022 176.117 -0.335 0.000 1.025 141 I CA -0.806 60.258 61.300 -0.392 0.000 1.086 141 I CB 2.094 39.647 38.000 -0.745 0.000 1.268 141 I HN 0.913 nan 8.210 nan 0.000 0.440 142 E N 3.576 123.647 120.200 -0.215 0.000 2.449 142 E HA 0.717 5.067 4.350 0.000 0.000 0.278 142 E C -1.796 174.767 176.600 -0.062 0.000 0.992 142 E CA -1.118 55.207 56.400 -0.126 0.000 0.807 142 E CB 2.306 31.957 29.700 -0.082 0.000 1.350 142 E HN 0.463 nan 8.360 nan 0.000 0.462 143 V N 1.564 121.463 119.914 -0.025 0.000 2.384 143 V HA 0.398 4.518 4.120 0.000 0.000 0.287 143 V C -0.026 176.070 176.094 0.004 0.000 1.020 143 V CA -0.849 61.460 62.300 0.016 0.000 0.850 143 V CB 1.219 33.063 31.823 0.035 0.000 0.987 143 V HN 0.624 nan 8.190 nan 0.000 0.436 144 R N 5.963 126.472 120.500 0.016 0.000 2.204 144 R HA 0.346 4.686 4.340 0.000 0.000 0.341 144 R C -0.836 175.458 176.300 -0.010 0.000 1.035 144 R CA -0.566 55.533 56.100 -0.001 0.000 0.887 144 R CB 0.621 30.927 30.300 0.010 0.000 1.114 144 R HN 0.543 nan 8.270 nan 0.000 0.473 145 I N 3.786 124.329 120.570 -0.045 0.000 2.588 145 I HA 0.019 4.189 4.170 0.000 0.000 0.283 145 I C 0.612 176.685 176.117 -0.075 0.000 1.119 145 I CA -0.161 61.102 61.300 -0.061 0.000 1.419 145 I CB 0.638 38.563 38.000 -0.124 0.000 1.394 145 I HN 0.513 nan 8.210 nan 0.000 0.562 146 D N 5.087 125.457 120.400 -0.050 0.000 2.977 146 D HA 0.153 4.793 4.640 0.000 0.000 0.241 146 D C 0.229 176.491 176.300 -0.064 0.000 1.206 146 D CA 0.497 54.464 54.000 -0.055 0.000 0.902 146 D CB 0.135 40.908 40.800 -0.044 0.000 1.131 146 D HN 0.467 nan 8.370 nan 0.000 0.447 147 E N -0.342 119.784 120.200 -0.124 0.000 2.331 147 E HA 0.244 4.594 4.350 0.000 0.000 0.275 147 E C -0.594 175.857 176.600 -0.248 0.000 0.895 147 E CA -0.689 55.613 56.400 -0.162 0.000 0.753 147 E CB 1.425 30.985 29.700 -0.234 0.000 1.216 147 E HN -0.133 nan 8.360 nan 0.000 0.434 148 R N 1.791 122.143 120.500 -0.247 0.000 3.206 148 R HA 0.198 4.538 4.340 0.000 0.000 0.209 148 R C -0.426 175.453 176.300 -0.702 0.000 1.632 148 R CA -0.077 55.773 56.100 -0.416 0.000 1.234 148 R CB -0.711 29.488 30.300 -0.168 0.000 1.270 148 R HN 0.213 nan 8.270 nan 0.000 0.665 149 V N -0.848 118.543 119.914 -0.872 0.000 2.638 149 V HA 0.525 4.645 4.120 0.000 0.000 0.306 149 V C -0.372 175.230 176.094 -0.819 0.000 1.052 149 V CA -0.943 60.930 62.300 -0.712 0.000 0.885 149 V CB 1.423 33.033 31.823 -0.356 0.000 0.999 149 V HN 0.379 nan 8.190 nan 0.000 0.424 150 F N 2.273 122.203 119.950 -0.033 0.000 2.814 150 F HA 0.700 5.227 4.527 0.000 0.000 0.326 150 F C 0.665 176.450 175.800 -0.025 0.000 1.159 150 F CA 0.042 58.026 58.000 -0.027 0.000 1.234 150 F CB 0.717 39.704 39.000 -0.021 0.000 1.016 150 F HN 0.748 nan 8.300 nan 0.000 0.510 151 S N -0.303 115.446 115.700 0.082 0.000 2.537 151 S HA 0.710 5.180 4.470 0.000 0.000 0.271 151 S C 0.639 175.241 174.600 0.002 0.000 1.148 151 S CA -0.085 58.147 58.200 0.053 0.000 0.868 151 S CB 1.326 64.568 63.200 0.070 0.000 1.115 151 S HN 0.146 nan 8.310 nan 0.000 0.461 152 A N 2.588 125.409 122.820 0.001 0.000 1.873 152 A HA -0.095 4.225 4.320 0.000 0.000 0.218 152 A C 1.609 179.182 177.584 -0.019 0.000 1.193 152 A CA 2.478 54.507 52.037 -0.013 0.000 0.629 152 A CB -1.345 17.651 19.000 -0.007 0.000 0.826 152 A HN 0.892 nan 8.150 nan 0.000 0.447 153 D N -0.326 120.070 120.400 -0.008 0.000 2.104 153 D HA -0.144 4.496 4.640 0.000 0.000 0.194 153 D C 1.905 178.193 176.300 -0.019 0.000 0.994 153 D CA 1.602 55.596 54.000 -0.009 0.000 0.830 153 D CB -0.519 40.282 40.800 0.002 0.000 0.959 153 D HN 0.685 nan 8.370 nan 0.000 0.452 154 E N 0.071 120.258 120.200 -0.020 0.000 2.153 154 E HA -0.108 4.242 4.350 0.000 0.000 0.194 154 E C 2.197 178.745 176.600 -0.087 0.000 0.988 154 E CA 0.425 56.800 56.400 -0.042 0.000 0.811 154 E CB 0.151 29.831 29.700 -0.034 0.000 0.746 154 E HN 0.101 nan 8.360 nan 0.000 0.466 155 V N 1.029 120.887 119.914 -0.093 0.000 2.307 155 V HA -0.237 3.883 4.120 0.000 0.000 0.245 155 V C 2.193 178.230 176.094 -0.096 0.000 1.045 155 V CA 1.684 63.909 62.300 -0.124 0.000 1.024 155 V CB -0.403 31.359 31.823 -0.103 0.000 0.651 155 V HN 0.189 nan 8.190 nan 0.000 0.449 156 R N -0.320 120.148 120.500 -0.054 0.000 2.120 156 R HA -0.152 4.188 4.340 0.000 0.000 0.234 156 R C 2.309 178.595 176.300 -0.022 0.000 1.123 156 R CA 1.116 57.198 56.100 -0.030 0.000 0.975 156 R CB -0.301 29.990 30.300 -0.016 0.000 0.866 156 R HN 0.484 nan 8.270 nan 0.000 0.446 157 E N 0.568 120.750 120.200 -0.030 0.000 2.209 157 E HA -0.171 4.179 4.350 0.000 0.000 0.196 157 E C 1.680 178.271 176.600 -0.015 0.000 0.993 157 E CA 0.919 57.309 56.400 -0.018 0.000 0.819 157 E CB 0.085 29.772 29.700 -0.022 0.000 0.745 157 E HN 0.138 nan 8.360 nan 0.000 0.477 158 L N -0.656 120.527 121.223 -0.067 0.000 2.362 158 L HA -0.032 4.308 4.340 0.000 0.000 0.219 158 L C 1.867 178.805 176.870 0.113 0.000 1.134 158 L CA 1.653 56.444 54.840 -0.082 0.000 0.807 158 L CB -0.623 41.153 42.059 -0.471 0.000 0.927 158 L HN 0.309 nan 8.230 nan 0.000 0.447 159 G N -1.359 107.483 108.800 0.070 0.000 2.195 159 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 159 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 159 G C 0.532 175.486 174.900 0.090 0.000 0.990 159 G CA -0.034 45.129 45.100 0.105 0.000 0.639 159 G HN 0.263 nan 8.290 nan 0.000 0.514 160 I N 0.995 121.598 120.570 0.056 0.000 2.588 160 I HA 0.546 4.716 4.170 0.000 0.000 0.283 160 I C 0.442 176.565 176.117 0.011 0.000 1.119 160 I CA 0.167 61.488 61.300 0.035 0.000 1.419 160 I CB 1.353 39.342 38.000 -0.020 0.000 1.394 160 I HN 0.166 nan 8.210 nan 0.000 0.562 161 E N 4.231 124.439 120.200 0.013 0.000 2.390 161 E HA 0.327 4.677 4.350 0.000 0.000 0.280 161 E C -1.325 175.269 176.600 -0.011 0.000 0.992 161 E CA -0.665 55.736 56.400 0.001 0.000 0.790 161 E CB 1.963 31.669 29.700 0.009 0.000 1.248 161 E HN 0.195 nan 8.360 nan 0.000 0.447 162 V N 3.144 123.047 119.914 -0.019 0.000 2.644 162 V HA 0.348 4.468 4.120 0.000 0.000 0.305 162 V C 1.563 177.627 176.094 -0.049 0.000 1.053 162 V CA 2.065 64.346 62.300 -0.032 0.000 1.186 162 V CB 0.383 32.191 31.823 -0.026 0.000 0.895 162 V HN 0.990 nan 8.190 nan 0.000 0.490 163 G N 3.620 112.365 108.800 -0.091 0.000 2.253 163 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 163 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 163 G C -0.101 174.660 174.900 -0.231 0.000 0.997 163 G CA -0.081 44.928 45.100 -0.152 0.000 0.640 163 G HN 0.660 nan 8.290 nan 0.000 0.496 164 D N 0.473 120.798 120.400 -0.125 0.000 2.372 164 D HA 0.520 5.160 4.640 0.000 0.000 0.243 164 D C 0.336 176.564 176.300 -0.121 0.000 1.121 164 D CA 0.113 54.083 54.000 -0.051 0.000 0.898 164 D CB 0.392 41.211 40.800 0.031 0.000 1.202 164 D HN 0.097 nan 8.370 nan 0.000 0.428 165 F N 0.552 120.502 119.950 0.001 0.000 2.384 165 F HA 0.296 4.823 4.527 0.000 0.000 0.338 165 F C 0.539 176.317 175.800 -0.036 0.000 1.103 165 F CA -0.476 57.512 58.000 -0.020 0.000 1.157 165 F CB 1.010 39.987 39.000 -0.038 0.000 1.167 165 F HN -0.082 nan 8.300 nan 0.000 0.529 166 V N 2.653 122.634 119.914 0.111 0.000 2.448 166 V HA 0.456 4.576 4.120 0.000 0.000 0.295 166 V C -0.486 175.498 176.094 -0.184 0.000 1.025 166 V CA -0.768 61.530 62.300 -0.004 0.000 0.859 166 V CB 1.741 33.573 31.823 0.015 0.000 0.988 166 V HN 0.823 nan 8.190 nan 0.000 0.431 167 S N 4.310 119.891 115.700 -0.197 0.000 2.578 167 S HA 0.802 5.272 4.470 0.000 0.000 0.301 167 S C -0.872 173.555 174.600 -0.289 0.000 1.091 167 S CA -0.642 57.356 58.200 -0.337 0.000 1.032 167 S CB 1.391 64.481 63.200 -0.183 0.000 1.064 167 S HN 0.337 nan 8.310 nan 0.000 0.508 168 F N 0.632 120.643 119.950 0.102 0.000 2.420 168 F HA 0.331 4.858 4.527 0.000 0.000 0.342 168 F C 0.271 176.171 175.800 0.166 0.000 1.113 168 F CA -1.032 57.055 58.000 0.145 0.000 1.059 168 F CB 0.832 39.911 39.000 0.131 0.000 1.128 168 F HN 0.453 nan 8.300 nan 0.000 0.475 169 D N 5.240 125.834 120.400 0.323 0.000 2.412 169 D HA 0.037 4.677 4.640 0.000 0.000 0.257 169 D C -1.324 175.104 176.300 0.214 0.000 1.217 169 D CA -1.230 52.904 54.000 0.224 0.000 0.897 169 D CB 0.781 41.716 40.800 0.224 0.000 1.132 169 D HN 0.259 nan 8.370 nan 0.000 0.493 170 P HA -0.035 nan 4.420 nan 0.000 0.245 170 P C -0.101 177.252 177.300 0.088 0.000 1.212 170 P CA 0.025 63.245 63.100 0.201 0.000 0.774 170 P CB 0.384 32.260 31.700 0.294 0.000 0.999 171 R N -0.364 120.185 120.500 0.083 0.000 3.121 171 R HA -0.143 4.197 4.340 0.000 0.000 0.233 171 R C 0.343 176.670 176.300 0.045 0.000 0.884 171 R CA 0.005 56.139 56.100 0.057 0.000 0.600 171 R CB -2.120 28.203 30.300 0.037 0.000 1.023 171 R HN 0.177 nan 8.270 nan 0.000 0.482 172 V N 1.616 121.558 119.914 0.047 0.000 2.585 172 V HA 0.060 4.180 4.120 0.000 0.000 0.296 172 V C 0.498 176.613 176.094 0.036 0.000 1.035 172 V CA 0.482 62.805 62.300 0.038 0.000 1.084 172 V CB 1.097 32.940 31.823 0.033 0.000 0.953 172 V HN 0.442 nan 8.190 nan 0.000 0.483 173 Q N 6.018 125.840 119.800 0.038 0.000 2.389 173 Q HA 0.691 5.031 4.340 0.000 0.000 0.277 173 Q C -1.514 174.517 176.000 0.053 0.000 1.082 173 Q CA -0.969 54.858 55.803 0.041 0.000 0.810 173 Q CB 2.432 31.194 28.738 0.039 0.000 1.374 173 Q HN 0.640 nan 8.270 nan 0.000 0.422 174 I N 1.621 122.222 120.570 0.052 0.000 2.404 174 I HA 0.359 4.529 4.170 0.000 0.000 0.293 174 I C -0.467 175.693 176.117 0.072 0.000 0.992 174 I CA -0.660 60.676 61.300 0.060 0.000 1.149 174 I CB 2.307 40.331 38.000 0.040 0.000 1.315 174 I HN 0.662 nan 8.210 nan 0.000 0.446 175 T N 4.737 119.354 114.554 0.105 0.000 2.829 175 T HA 0.102 4.452 4.350 0.000 0.000 0.282 175 T C 1.165 175.929 174.700 0.106 0.000 0.990 175 T CA -0.542 61.635 62.100 0.128 0.000 1.028 175 T CB 1.331 70.337 68.868 0.231 0.000 0.951 175 T HN 0.684 nan 8.240 nan 0.000 0.460 176 E N 2.159 122.412 120.200 0.087 0.000 2.219 176 E HA -0.116 4.234 4.350 0.000 0.000 0.198 176 E C 1.495 178.141 176.600 0.077 0.000 0.998 176 E CA 1.289 57.729 56.400 0.066 0.000 0.818 176 E CB -0.541 29.192 29.700 0.055 0.000 0.741 176 E HN 0.424 nan 8.360 nan 0.000 0.477 177 S N -0.041 115.737 115.700 0.131 0.000 2.603 177 S HA 0.233 4.703 4.470 0.000 0.000 0.229 177 S C 1.366 176.030 174.600 0.106 0.000 0.972 177 S CA 0.781 59.077 58.200 0.160 0.000 0.935 177 S CB -0.105 63.268 63.200 0.288 0.000 0.769 177 S HN 0.708 nan 8.310 nan 0.000 0.536 178 G N 0.105 108.915 108.800 0.016 0.000 2.159 178 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 178 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 178 G C -0.136 174.584 174.900 -0.300 0.000 0.986 178 G CA -0.387 44.577 45.100 -0.227 0.000 0.651 178 G HN 0.503 nan 8.290 nan 0.000 0.523 179 Y N -0.554 119.817 120.300 0.117 0.000 2.301 179 Y HA 0.642 5.192 4.550 0.000 0.000 0.325 179 Y C 0.804 176.720 175.900 0.025 0.000 1.203 179 Y CA -0.681 57.481 58.100 0.104 0.000 1.255 179 Y CB 1.221 39.763 38.460 0.136 0.000 1.232 179 Y HN 0.193 nan 8.280 nan 0.000 0.501 180 I N 4.644 125.307 120.570 0.156 0.000 2.330 180 I HA 0.299 4.469 4.170 0.000 0.000 0.289 180 I C -0.944 175.231 176.117 0.097 0.000 1.001 180 I CA -0.495 60.861 61.300 0.095 0.000 1.193 180 I CB 0.211 38.235 38.000 0.041 0.000 1.345 180 I HN 0.634 nan 8.210 nan 0.000 0.461 181 K N 5.243 125.690 120.400 0.079 0.000 2.259 181 K HA 0.796 5.116 4.320 0.000 0.000 0.249 181 K C -0.626 175.994 176.600 0.033 0.000 0.942 181 K CA -0.628 55.687 56.287 0.047 0.000 0.816 181 K CB 2.210 34.727 32.500 0.028 0.000 1.155 181 K HN 0.505 nan 8.250 nan 0.000 0.428 182 S N 1.757 117.469 115.700 0.019 0.000 6.537 182 S HA 0.351 4.821 4.470 0.000 0.000 0.110 182 S C -1.395 173.180 174.600 -0.041 0.000 1.468 182 S CA -0.512 57.692 58.200 0.007 0.000 0.960 182 S CB 0.377 63.584 63.200 0.011 0.000 1.610 182 S HN 0.816 nan 8.310 nan 0.000 0.574 183 R N -0.821 119.618 120.500 -0.102 0.000 4.161 183 R HA 0.220 4.560 4.340 0.000 0.000 0.263 183 R C -1.251 174.885 176.300 -0.273 0.000 0.956 183 R CA 0.281 56.206 56.100 -0.293 0.000 1.014 183 R CB -0.589 29.434 30.300 -0.461 0.000 1.296 183 R HN 0.930 nan 8.270 nan 0.000 0.586 184 H N 0.436 119.488 119.070 -0.031 0.000 3.211 184 H HA -0.175 4.381 4.556 0.000 0.000 0.240 184 H C 1.022 176.328 175.328 -0.036 0.000 1.148 184 H CA 0.991 57.025 56.048 -0.024 0.000 1.160 184 H CB -1.260 28.488 29.762 -0.024 0.000 1.232 184 H HN 0.416 nan 8.280 nan 0.000 0.321 185 L N 0.765 121.993 121.223 0.008 0.000 2.551 185 L HA -0.112 4.228 4.340 0.000 0.000 0.230 185 L C 0.849 177.716 176.870 -0.006 0.000 1.163 185 L CA 0.957 55.792 54.840 -0.007 0.000 0.826 185 L CB -0.422 41.622 42.059 -0.024 0.000 0.943 185 L HN 0.367 nan 8.230 nan 0.000 0.452 186 D N 2.071 122.492 120.400 0.036 0.000 6.367 186 D HA -0.202 4.438 4.640 0.000 0.000 0.247 186 D C 0.897 177.151 176.300 -0.077 0.000 1.439 186 D CA 0.886 54.935 54.000 0.081 0.000 1.334 186 D CB -0.347 40.564 40.800 0.186 0.000 1.501 186 D HN 0.261 nan 8.370 nan 0.000 0.855 187 D N 0.057 120.373 120.400 -0.139 0.000 3.033 187 D HA -0.270 4.370 4.640 0.000 0.000 0.214 187 D C 1.254 177.441 176.300 -0.189 0.000 1.173 187 D CA 1.297 55.141 54.000 -0.260 0.000 0.930 187 D CB -0.261 40.165 40.800 -0.623 0.000 1.092 187 D HN 0.428 nan 8.370 nan 0.000 0.384 188 K N -0.612 119.717 120.400 -0.119 0.000 2.283 188 K HA -0.007 4.313 4.320 0.000 0.000 0.202 188 K C 2.036 178.603 176.600 -0.056 0.000 1.048 188 K CA 0.819 57.056 56.287 -0.084 0.000 0.948 188 K CB 0.183 32.644 32.500 -0.065 0.000 0.742 188 K HN 0.126 nan 8.250 nan 0.000 0.458 189 V N 0.707 120.596 119.914 -0.042 0.000 2.287 189 V HA -0.294 3.826 4.120 0.000 0.000 0.248 189 V C 1.944 178.031 176.094 -0.011 0.000 1.053 189 V CA 2.127 64.415 62.300 -0.021 0.000 1.027 189 V CB -0.380 31.436 31.823 -0.012 0.000 0.646 189 V HN 0.285 nan 8.190 nan 0.000 0.447 190 S N -0.359 115.330 115.700 -0.017 0.000 2.387 190 S HA -0.125 4.345 4.470 0.000 0.000 0.226 190 S C 2.025 176.634 174.600 0.016 0.000 1.026 190 S CA 1.230 59.436 58.200 0.011 0.000 0.972 190 S CB -0.182 63.026 63.200 0.013 0.000 0.814 190 S HN 0.371 nan 8.310 nan 0.000 0.477 191 V N 2.292 122.197 119.914 -0.016 0.000 2.324 191 V HA -0.273 3.847 4.120 0.000 0.000 0.250 191 V C 2.666 178.761 176.094 0.001 0.000 1.060 191 V CA 1.889 64.185 62.300 -0.007 0.000 1.042 191 V CB -1.215 30.583 31.823 -0.041 0.000 0.650 191 V HN 0.574 nan 8.190 nan 0.000 0.450 192 A N -0.539 122.277 122.820 -0.007 0.000 1.929 192 A HA -0.096 4.224 4.320 0.000 0.000 0.216 192 A C 2.158 179.772 177.584 0.050 0.000 1.176 192 A CA 1.484 53.524 52.037 0.005 0.000 0.628 192 A CB -0.472 18.525 19.000 -0.005 0.000 0.816 192 A HN 0.466 nan 8.150 nan 0.000 0.444 193 I N 0.116 120.716 120.570 0.050 0.000 2.118 193 I HA -0.321 3.849 4.170 0.000 0.000 0.241 193 I C 2.440 178.606 176.117 0.081 0.000 1.070 193 I CA 1.427 62.767 61.300 0.067 0.000 1.327 193 I CB -0.279 37.760 38.000 0.064 0.000 1.034 193 I HN 0.323 nan 8.210 nan 0.000 0.405 194 L N -0.696 120.579 121.223 0.086 0.000 1.989 194 L HA -0.262 4.078 4.340 0.000 0.000 0.211 194 L C 2.519 179.378 176.870 -0.018 0.000 1.071 194 L CA 1.088 55.974 54.840 0.077 0.000 0.749 194 L CB -0.715 41.437 42.059 0.156 0.000 0.890 194 L HN 0.269 nan 8.230 nan 0.000 0.431 195 L N -0.161 121.095 121.223 0.055 0.000 2.079 195 L HA -0.190 4.150 4.340 0.000 0.000 0.210 195 L C 2.636 179.644 176.870 0.230 0.000 1.081 195 L CA 1.676 56.620 54.840 0.173 0.000 0.752 195 L CB -1.108 41.053 42.059 0.170 0.000 0.896 195 L HN 0.200 nan 8.230 nan 0.000 0.433 196 K N -0.708 119.792 120.400 0.166 0.000 2.025 196 K HA -0.111 4.209 4.320 0.000 0.000 0.207 196 K C 2.059 178.705 176.600 0.077 0.000 1.049 196 K CA 0.780 57.168 56.287 0.168 0.000 0.933 196 K CB -1.024 31.646 32.500 0.284 0.000 0.714 196 K HN 0.143 nan 8.250 nan 0.000 0.438 197 L N 1.868 123.119 121.223 0.047 0.000 2.021 197 L HA -0.196 4.144 4.340 0.000 0.000 0.215 197 L C 2.122 178.955 176.870 -0.062 0.000 1.074 197 L CA 1.543 56.404 54.840 0.034 0.000 0.760 197 L CB -0.617 41.492 42.059 0.083 0.000 0.889 197 L HN 0.121 nan 8.230 nan 0.000 0.433 198 I N -0.631 119.816 120.570 -0.204 0.000 2.099 198 I HA -0.342 3.828 4.170 0.000 0.000 0.239 198 I C 2.503 178.482 176.117 -0.230 0.000 1.066 198 I CA 1.773 62.922 61.300 -0.251 0.000 1.324 198 I CB -0.439 37.444 38.000 -0.194 0.000 1.037 198 I HN 0.241 nan 8.210 nan 0.000 0.401 199 K N 1.165 121.344 120.400 -0.369 0.000 2.147 199 K HA -0.188 4.132 4.320 0.000 0.000 0.205 199 K C 2.133 178.521 176.600 -0.353 0.000 1.049 199 K CA 1.372 57.229 56.287 -0.716 0.000 0.936 199 K CB -0.320 31.609 32.500 -0.952 0.000 0.722 199 K HN 0.121 nan 8.250 nan 0.000 0.446 200 R N 0.073 120.483 120.500 -0.150 0.000 2.081 200 R HA -0.063 4.277 4.340 0.000 0.000 0.235 200 R C 2.117 178.397 176.300 -0.035 0.000 1.131 200 R CA 1.511 57.580 56.100 -0.053 0.000 0.960 200 R CB -0.322 29.989 30.300 0.018 0.000 0.856 200 R HN 0.218 nan 8.270 nan 0.000 0.436 201 L N 0.542 121.758 121.223 -0.012 0.000 2.079 201 L HA -0.227 4.113 4.340 0.000 0.000 0.210 201 L C 2.854 179.694 176.870 -0.049 0.000 1.081 201 L CA 1.641 56.486 54.840 0.009 0.000 0.752 201 L CB -0.569 41.499 42.059 0.015 0.000 0.896 201 L HN 0.410 nan 8.230 nan 0.000 0.433 202 Q N 0.062 119.788 119.800 -0.124 0.000 2.049 202 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 202 Q C 1.722 177.640 176.000 -0.137 0.000 0.971 202 Q CA 1.592 57.307 55.803 -0.146 0.000 0.833 202 Q CB 0.137 28.729 28.738 -0.244 0.000 0.896 202 Q HN 0.431 nan 8.270 nan 0.000 0.434 203 D N 0.813 121.114 120.400 -0.165 0.000 2.117 203 D HA -0.142 4.498 4.640 0.000 0.000 0.197 203 D C 0.840 177.094 176.300 -0.077 0.000 0.987 203 D CA 1.217 55.138 54.000 -0.131 0.000 0.829 203 D CB -0.020 40.696 40.800 -0.141 0.000 0.961 203 D HN 0.407 nan 8.370 nan 0.000 0.460 204 E N 0.323 120.492 120.200 -0.052 0.000 2.437 204 E HA 0.036 4.386 4.350 0.000 0.000 0.189 204 E C -0.251 176.340 176.600 -0.014 0.000 1.054 204 E CA -0.220 56.166 56.400 -0.023 0.000 0.874 204 E CB 0.025 29.727 29.700 0.004 0.000 1.011 204 E HN 0.057 nan 8.360 nan 0.000 0.474 205 N N 0.463 119.145 118.700 -0.029 0.000 2.710 205 N HA -0.160 4.580 4.740 0.000 0.000 0.249 205 N C -0.891 174.612 175.510 -0.012 0.000 1.059 205 N CA 0.514 53.550 53.050 -0.024 0.000 0.720 205 N CB -1.365 37.108 38.487 -0.024 0.000 0.983 205 N HN 0.007 nan 8.380 nan 0.000 0.544 206 V N 0.250 120.164 119.914 0.000 0.000 2.649 206 V HA 0.211 4.331 4.120 0.000 0.000 0.292 206 V C 1.073 177.156 176.094 -0.019 0.000 1.055 206 V CA -0.033 62.271 62.300 0.008 0.000 1.023 206 V CB 1.767 33.619 31.823 0.048 0.000 0.992 206 V HN 0.173 nan 8.190 nan 0.000 0.480 207 T N 6.249 120.781 114.554 -0.037 0.000 2.749 207 T HA 0.484 4.834 4.350 0.000 0.000 0.287 207 T C -0.058 174.588 174.700 -0.091 0.000 0.970 207 T CA -0.267 61.797 62.100 -0.060 0.000 0.980 207 T CB 0.488 69.318 68.868 -0.064 0.000 0.924 207 T HN 0.353 nan 8.240 nan 0.000 0.456 208 L N 6.112 127.278 121.223 -0.095 0.000 2.461 208 L HA 0.203 4.543 4.340 0.000 0.000 0.272 208 L C -0.867 175.882 176.870 -0.200 0.000 1.197 208 L CA -1.650 53.111 54.840 -0.131 0.000 0.836 208 L CB 0.806 42.808 42.059 -0.094 0.000 1.105 208 L HN 0.452 nan 8.230 nan 0.000 0.477 209 P HA -0.056 nan 4.420 nan 0.000 0.227 209 P C -0.760 176.036 177.300 -0.840 0.000 1.161 209 P CA 1.122 63.894 63.100 -0.546 0.000 0.788 209 P CB 0.245 31.578 31.700 -0.611 0.000 0.822 210 Y N -1.771 118.450 120.300 -0.131 0.000 2.512 210 Y HA 0.362 4.912 4.550 0.000 0.000 0.348 210 Y C 0.767 176.536 175.900 -0.218 0.000 0.990 210 Y CA -1.148 56.870 58.100 -0.136 0.000 1.033 210 Y CB 0.545 38.939 38.460 -0.111 0.000 1.259 210 Y HN -0.456 nan 8.280 nan 0.000 0.461 211 T N 2.527 116.985 114.554 -0.159 0.000 2.871 211 T HA 0.155 4.505 4.350 0.000 0.000 0.296 211 T C -0.176 174.211 174.700 -0.521 0.000 0.998 211 T CA 0.543 62.372 62.100 -0.452 0.000 1.162 211 T CB -0.179 68.167 68.868 -0.870 0.000 0.947 211 T HN 0.579 nan 8.240 nan 0.000 0.536 212 T N 4.973 119.237 114.554 -0.484 0.000 2.824 212 T HA 0.370 4.720 4.350 0.000 0.000 0.282 212 T C -0.584 173.736 174.700 -0.632 0.000 0.993 212 T CA -0.792 61.002 62.100 -0.511 0.000 0.967 212 T CB 0.808 69.470 68.868 -0.342 0.000 0.960 212 T HN 0.530 nan 8.240 nan 0.000 0.441 213 H N 1.767 120.617 119.070 -0.368 0.000 2.492 213 H HA 0.446 5.002 4.556 0.000 0.000 0.345 213 H C -1.077 173.950 175.328 -0.502 0.000 1.136 213 H CA -0.810 55.091 56.048 -0.246 0.000 1.202 213 H CB 1.269 30.956 29.762 -0.125 0.000 1.524 213 H HN 0.475 nan 8.280 nan 0.000 0.506 214 F N 2.530 122.539 119.950 0.099 0.000 2.382 214 F HA 0.137 4.664 4.527 0.000 0.000 0.361 214 F C -0.073 175.747 175.800 0.034 0.000 1.109 214 F CA -0.849 57.181 58.000 0.050 0.000 1.031 214 F CB 1.087 40.125 39.000 0.062 0.000 1.234 214 F HN 0.212 nan 8.300 nan 0.000 0.445 215 L N 5.987 127.263 121.223 0.088 0.000 2.255 215 L HA 0.474 4.814 4.340 0.000 0.000 0.289 215 L C -0.489 176.429 176.870 0.080 0.000 1.046 215 L CA -0.493 54.376 54.840 0.048 0.000 0.816 215 L CB 0.062 42.094 42.059 -0.046 0.000 1.197 215 L HN 0.346 nan 8.230 nan 0.000 0.427 216 I N 4.298 124.922 120.570 0.090 0.000 2.260 216 I HA 0.141 4.311 4.170 0.000 0.000 0.297 216 I C 0.787 176.949 176.117 0.076 0.000 1.143 216 I CA 0.054 61.402 61.300 0.081 0.000 1.271 216 I CB -0.007 38.030 38.000 0.062 0.000 1.461 216 I HN 0.641 nan 8.210 nan 0.000 0.530 217 S N 5.145 120.907 115.700 0.104 0.000 2.576 217 S HA 0.162 4.632 4.470 0.000 0.000 0.276 217 S C 1.119 175.789 174.600 0.116 0.000 1.339 217 S CA -0.413 57.852 58.200 0.108 0.000 1.039 217 S CB 0.364 63.653 63.200 0.147 0.000 0.902 217 S HN 0.809 nan 8.310 nan 0.000 0.516 218 N N 2.825 121.571 118.700 0.076 0.000 2.184 218 N HA 0.155 4.895 4.740 0.000 0.000 0.206 218 N C -0.367 175.172 175.510 0.049 0.000 1.151 218 N CA -0.592 52.495 53.050 0.062 0.000 0.878 218 N CB 0.228 38.731 38.487 0.027 0.000 1.014 218 N HN 0.306 nan 8.380 nan 0.000 0.512 219 N N 0.894 119.617 118.700 0.038 0.000 2.380 219 N HA 0.446 5.186 4.740 0.000 0.000 0.290 219 N C -0.991 174.498 175.510 -0.035 0.000 1.236 219 N CA -0.100 52.959 53.050 0.015 0.000 0.780 219 N CB 2.522 41.025 38.487 0.027 0.000 1.438 219 N HN 0.284 nan 8.380 nan 0.000 0.491 229 N N 3.043 121.722 118.700 -0.035 0.000 2.602 229 N HA 0.462 5.202 4.740 0.000 0.000 0.238 229 N C -0.278 175.183 175.510 -0.081 0.000 1.084 229 N CA -0.357 52.669 53.050 -0.039 0.000 0.952 229 N CB 0.128 38.597 38.487 -0.029 0.000 1.244 229 N HN 0.554 nan 8.380 nan 0.000 0.512 230 I N 3.603 124.126 120.570 -0.077 0.000 2.312 230 I HA 0.323 4.493 4.170 0.000 0.000 0.291 230 I C -1.742 174.328 176.117 -0.079 0.000 1.031 230 I CA -2.815 58.428 61.300 -0.095 0.000 1.293 230 I CB 0.141 38.097 38.000 -0.073 0.000 1.403 230 I HN 0.271 nan 8.210 nan 0.000 0.484 231 P HA 0.165 nan 4.420 nan 0.000 0.266 231 P C 1.037 178.303 177.300 -0.057 0.000 1.195 231 P CA 0.170 63.212 63.100 -0.096 0.000 0.768 231 P CB 0.584 32.217 31.700 -0.113 0.000 0.838 232 E N 2.470 122.637 120.200 -0.056 0.000 2.268 232 E HA -0.183 4.167 4.350 0.000 0.000 0.195 232 E C 1.219 177.768 176.600 -0.086 0.000 0.995 232 E CA 1.142 57.516 56.400 -0.044 0.000 0.836 232 E CB -0.752 28.929 29.700 -0.031 0.000 0.763 232 E HN 0.708 nan 8.360 nan 0.000 0.491 233 E N 0.343 120.424 120.200 -0.197 0.000 2.489 233 E HA 0.015 4.365 4.350 0.000 0.000 0.193 233 E C 0.142 176.613 176.600 -0.216 0.000 1.057 233 E CA 0.172 56.399 56.400 -0.288 0.000 0.866 233 E CB -0.509 28.852 29.700 -0.565 0.000 0.916 233 E HN 0.272 nan 8.360 nan 0.000 0.500 234 T N 1.507 116.008 114.554 -0.089 0.000 2.817 234 T HA 0.141 4.491 4.350 0.000 0.000 0.295 234 T C 1.103 175.809 174.700 0.009 0.000 0.958 234 T CA -0.046 62.075 62.100 0.033 0.000 1.157 234 T CB 1.644 70.559 68.868 0.078 0.000 0.898 234 T HN -0.077 nan 8.240 nan 0.000 0.536 235 V N 2.606 122.511 119.914 -0.015 0.000 3.455 235 V HA 0.211 4.331 4.120 0.000 0.000 0.250 235 V C 0.775 176.843 176.094 -0.043 0.000 1.230 235 V CA 0.633 62.904 62.300 -0.047 0.000 1.105 235 V CB 0.269 32.028 31.823 -0.107 0.000 0.850 235 V HN 0.761 nan 8.190 nan 0.000 0.461 236 E N -0.681 119.505 120.200 -0.023 0.000 2.266 236 E HA 0.489 4.839 4.350 0.000 0.000 0.268 236 E C -1.898 174.750 176.600 0.080 0.000 0.879 236 E CA -0.666 55.747 56.400 0.021 0.000 0.762 236 E CB 2.790 32.524 29.700 0.057 0.000 1.199 236 E HN 0.208 nan 8.360 nan 0.000 0.422 237 Y N 2.669 122.889 120.300 -0.132 0.000 2.329 237 Y HA 0.404 4.954 4.550 0.000 0.000 0.328 237 Y C -1.748 174.038 175.900 -0.191 0.000 0.992 237 Y CA -1.051 56.920 58.100 -0.215 0.000 1.151 237 Y CB 0.969 39.142 38.460 -0.477 0.000 1.150 237 Y HN 0.418 nan 8.280 nan 0.000 0.450 238 L N 6.279 127.482 121.223 -0.033 0.000 2.294 238 L HA 0.870 5.210 4.340 0.000 0.000 0.283 238 L C -0.694 176.166 176.870 -0.017 0.000 1.015 238 L CA -0.430 54.383 54.840 -0.044 0.000 0.831 238 L CB 0.901 42.839 42.059 -0.202 0.000 1.217 238 L HN 0.715 nan 8.230 nan 0.000 0.420 239 A N 4.870 127.767 122.820 0.129 0.000 2.363 239 A HA 0.641 4.961 4.320 0.000 0.000 0.270 239 A C -0.663 176.964 177.584 0.071 0.000 1.121 239 A CA -0.423 51.703 52.037 0.149 0.000 0.800 239 A CB 0.634 19.793 19.000 0.266 0.000 1.052 239 A HN 0.553 nan 8.150 nan 0.000 0.493 240 V N 3.840 123.803 119.914 0.081 0.000 2.326 240 V HA 0.522 4.642 4.120 0.000 0.000 0.281 240 V C -0.526 175.617 176.094 0.082 0.000 1.015 240 V CA -0.182 62.158 62.300 0.068 0.000 0.823 240 V CB 0.704 32.570 31.823 0.071 0.000 1.009 240 V HN 1.062 nan 8.190 nan 0.000 0.436 253 E N 2.034 122.129 120.200 -0.174 0.000 2.403 253 E HA 0.060 4.410 4.350 0.000 0.000 0.188 253 E C 0.002 176.253 176.600 -0.581 0.000 1.056 253 E CA 0.135 56.286 56.400 -0.415 0.000 0.892 253 E CB 0.412 29.780 29.700 -0.553 0.000 1.049 253 E HN 0.449 nan 8.360 nan 0.000 0.465 254 Y N -0.743 119.645 120.300 0.146 0.000 2.675 254 Y HA 0.150 4.700 4.550 0.000 0.000 0.248 254 Y C 0.401 176.440 175.900 0.232 0.000 1.161 254 Y CA -0.475 57.728 58.100 0.171 0.000 1.203 254 Y CB 0.956 39.477 38.460 0.101 0.000 1.262 254 Y HN -0.081 nan 8.280 nan 0.000 0.544 255 T N -3.294 111.430 114.554 0.285 0.000 2.843 255 T HA 0.506 4.856 4.350 0.000 0.000 0.302 255 T C -1.073 173.748 174.700 0.202 0.000 1.232 255 T CA -0.919 61.325 62.100 0.241 0.000 1.009 255 T CB 1.633 70.575 68.868 0.124 0.000 1.254 255 T HN -0.166 nan 8.240 nan 0.000 0.504 256 V N 1.479 121.507 119.914 0.189 0.000 2.614 256 V HA 0.561 4.681 4.120 0.000 0.000 0.291 256 V C 0.354 176.550 176.094 0.169 0.000 1.049 256 V CA -0.058 62.347 62.300 0.175 0.000 1.038 256 V CB 1.236 33.158 31.823 0.165 0.000 0.980 256 V HN 1.116 nan 8.190 nan 0.000 0.481 257 S N 6.860 122.659 115.700 0.165 0.000 2.475 257 S HA 0.576 5.046 4.470 0.000 0.000 0.281 257 S C -0.473 174.213 174.600 0.144 0.000 1.198 257 S CA -0.655 57.656 58.200 0.185 0.000 1.063 257 S CB 0.202 63.562 63.200 0.268 0.000 0.972 257 S HN 0.598 nan 8.310 nan 0.000 0.486 258 I N 4.318 124.948 120.570 0.099 0.000 2.339 258 I HA 0.323 4.493 4.170 0.000 0.000 0.290 258 I C 0.037 176.118 176.117 -0.059 0.000 0.994 258 I CA -0.643 60.664 61.300 0.013 0.000 1.191 258 I CB 1.354 39.353 38.000 -0.001 0.000 1.343 258 I HN 0.554 nan 8.210 nan 0.000 0.458 259 C N 5.629 124.840 119.300 -0.148 0.000 2.307 259 C HA 0.645 5.105 4.460 0.000 0.000 0.340 259 C C 1.404 176.334 174.990 -0.101 0.000 1.275 259 C CA -0.278 58.563 59.018 -0.295 0.000 1.811 259 C CB 0.290 27.778 27.740 -0.420 0.000 2.372 259 C HN 0.945 nan 8.230 nan 0.000 0.531 260 A N 4.857 127.645 122.820 -0.052 0.000 2.169 260 A HA 0.350 4.670 4.320 0.000 0.000 0.210 260 A C 0.599 178.247 177.584 0.107 0.000 1.168 260 A CA 0.437 52.511 52.037 0.062 0.000 0.813 260 A CB 0.064 19.071 19.000 0.011 0.000 0.861 260 A HN 0.839 nan 8.150 nan 0.000 0.481 261 K N 0.141 120.585 120.400 0.073 0.000 2.622 261 K HA 0.328 4.648 4.320 0.000 0.000 0.273 261 K C -2.432 174.164 176.600 -0.007 0.000 0.957 261 K CA -0.184 56.107 56.287 0.006 0.000 0.861 261 K CB 1.177 33.639 32.500 -0.063 0.000 1.405 261 K HN 0.239 nan 8.250 nan 0.000 0.406 262 D N 0.336 120.713 120.400 -0.039 0.000 2.837 262 D HA 0.286 4.926 4.640 0.000 0.000 0.294 262 D C 0.419 176.685 176.300 -0.058 0.000 1.158 262 D CA -0.468 53.531 54.000 -0.001 0.000 1.073 262 D CB 0.597 41.455 40.800 0.096 0.000 1.419 262 D HN 0.245 nan 8.370 nan 0.000 0.584 263 S N -1.058 114.613 115.700 -0.048 0.000 2.387 263 S HA -0.147 4.323 4.470 0.000 0.000 0.230 263 S C 1.579 176.132 174.600 -0.078 0.000 1.035 263 S CA 1.800 59.975 58.200 -0.041 0.000 1.014 263 S CB -0.596 62.594 63.200 -0.017 0.000 0.836 263 S HN 0.606 nan 8.310 nan 0.000 0.466 264 S N 0.239 115.868 115.700 -0.119 0.000 2.710 264 S HA 0.515 4.985 4.470 0.000 0.000 0.224 264 S C 0.757 175.228 174.600 -0.215 0.000 0.948 264 S CA 0.208 58.316 58.200 -0.153 0.000 0.949 264 S CB -0.248 62.852 63.200 -0.165 0.000 0.778 264 S HN 0.782 nan 8.310 nan 0.000 0.498 265 G N 1.134 109.808 108.800 -0.210 0.000 2.525 265 G HA2 0.060 4.020 3.960 0.000 0.000 0.685 265 G HA3 0.060 4.020 3.960 0.000 0.000 0.685 265 G C -3.592 171.115 174.900 -0.323 0.000 1.290 265 G CA -0.919 44.042 45.100 -0.231 0.000 0.915 265 G HN 0.273 nan 8.290 nan 0.000 0.548 266 P HA 0.483 nan 4.420 nan 0.000 0.279 266 P C -0.603 176.539 177.300 -0.262 0.000 1.239 266 P CA -0.180 62.798 63.100 -0.204 0.000 0.789 266 P CB 0.306 31.917 31.700 -0.149 0.000 0.933 267 Y N 0.232 120.527 120.300 -0.009 0.000 2.301 267 Y HA 0.084 4.634 4.550 0.000 0.000 0.328 267 Y C 1.765 177.734 175.900 0.115 0.000 1.242 267 Y CA 0.064 58.204 58.100 0.067 0.000 1.323 267 Y CB 0.247 38.753 38.460 0.077 0.000 1.266 267 Y HN 0.423 nan 8.280 nan 0.000 0.527 268 H N 3.652 122.880 119.070 0.264 0.000 3.223 268 H HA -0.221 4.335 4.556 0.000 0.000 0.287 268 H C 0.545 176.026 175.328 0.256 0.000 0.910 268 H CA 1.087 57.263 56.048 0.212 0.000 1.406 268 H CB 0.202 30.084 29.762 0.200 0.000 1.377 268 H HN 0.967 nan 8.280 nan 0.000 0.556 269 Y N 4.287 124.453 120.300 -0.223 0.000 2.089 269 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 269 Y C 2.305 178.201 175.900 -0.007 0.000 1.139 269 Y CA 1.125 59.165 58.100 -0.099 0.000 1.123 269 Y CB 0.006 38.383 38.460 -0.138 0.000 0.980 269 Y HN 0.763 nan 8.280 nan 0.000 0.493 270 A N -0.102 122.691 122.820 -0.044 0.000 1.972 270 A HA -0.205 4.115 4.320 0.000 0.000 0.219 270 A C 1.993 179.685 177.584 0.179 0.000 1.169 270 A CA 1.509 53.543 52.037 -0.006 0.000 0.635 270 A CB -0.933 18.096 19.000 0.050 0.000 0.810 270 A HN 0.545 nan 8.150 nan 0.000 0.446 271 L N 0.286 121.755 121.223 0.410 0.000 2.027 271 L HA -0.098 4.242 4.340 0.000 0.000 0.206 271 L C 2.502 179.493 176.870 0.202 0.000 1.074 271 L CA 2.384 57.403 54.840 0.298 0.000 0.745 271 L CB -0.721 41.495 42.059 0.262 0.000 0.898 271 L HN 0.535 nan 8.230 nan 0.000 0.433 272 R N -0.148 120.468 120.500 0.193 0.000 2.081 272 R HA -0.196 4.144 4.340 0.000 0.000 0.235 272 R C 2.225 178.561 176.300 0.060 0.000 1.131 272 R CA 1.743 57.909 56.100 0.109 0.000 0.960 272 R CB -0.318 30.069 30.300 0.145 0.000 0.856 272 R HN 0.354 nan 8.270 nan 0.000 0.436 273 K N -0.320 120.111 120.400 0.053 0.000 2.063 273 K HA -0.221 4.099 4.320 0.000 0.000 0.208 273 K C 2.224 178.833 176.600 0.015 0.000 1.048 273 K CA 1.754 58.030 56.287 -0.018 0.000 0.928 273 K CB -0.456 31.964 32.500 -0.133 0.000 0.713 273 K HN 0.451 nan 8.250 nan 0.000 0.442 274 H N 0.894 119.943 119.070 -0.035 0.000 2.319 274 H HA -0.136 4.420 4.556 0.000 0.000 0.299 274 H C 2.095 177.407 175.328 -0.026 0.000 1.092 274 H CA 1.537 57.577 56.048 -0.013 0.000 1.302 274 H CB 0.022 29.808 29.762 0.039 0.000 1.373 274 H HN 0.110 nan 8.280 nan 0.000 0.497 275 L N 0.202 121.340 121.223 -0.141 0.000 2.079 275 L HA -0.186 4.154 4.340 0.000 0.000 0.210 275 L C 2.797 179.497 176.870 -0.283 0.000 1.081 275 L CA 0.787 55.488 54.840 -0.232 0.000 0.752 275 L CB -0.250 41.700 42.059 -0.182 0.000 0.896 275 L HN 0.159 nan 8.230 nan 0.000 0.433 276 V N -0.690 119.056 119.914 -0.280 0.000 2.307 276 V HA -0.209 3.911 4.120 0.000 0.000 0.245 276 V C 2.507 178.377 176.094 -0.373 0.000 1.045 276 V CA 1.522 63.547 62.300 -0.457 0.000 1.024 276 V CB -0.434 31.190 31.823 -0.332 0.000 0.651 276 V HN 0.407 nan 8.190 nan 0.000 0.449 277 E N 0.286 120.360 120.200 -0.210 0.000 2.085 277 E HA -0.195 4.155 4.350 0.000 0.000 0.194 277 E C 2.199 178.701 176.600 -0.163 0.000 0.994 277 E CA 1.223 57.540 56.400 -0.139 0.000 0.801 277 E CB -0.414 29.262 29.700 -0.041 0.000 0.743 277 E HN 0.530 nan 8.360 nan 0.000 0.453 278 L N 0.507 121.596 121.223 -0.224 0.000 2.046 278 L HA -0.173 4.167 4.340 0.000 0.000 0.208 278 L C 2.564 179.352 176.870 -0.137 0.000 1.077 278 L CA 1.321 56.056 54.840 -0.175 0.000 0.747 278 L CB -0.563 41.376 42.059 -0.200 0.000 0.896 278 L HN 0.052 nan 8.230 nan 0.000 0.432 279 A N -0.062 122.641 122.820 -0.196 0.000 1.898 279 A HA -0.190 4.130 4.320 0.000 0.000 0.216 279 A C 2.358 179.889 177.584 -0.087 0.000 1.181 279 A CA 1.524 53.480 52.037 -0.134 0.000 0.620 279 A CB -0.318 18.531 19.000 -0.251 0.000 0.819 279 A HN 0.298 nan 8.150 nan 0.000 0.442 280 K N -0.881 119.438 120.400 -0.135 0.000 2.009 280 K HA -0.125 4.195 4.320 0.000 0.000 0.210 280 K C 2.121 178.574 176.600 -0.244 0.000 1.049 280 K CA 1.873 58.100 56.287 -0.100 0.000 0.929 280 K CB -0.585 31.877 32.500 -0.064 0.000 0.714 280 K HN 0.438 nan 8.250 nan 0.000 0.440 281 T N 1.484 115.927 114.554 -0.185 0.000 2.737 281 T HA -0.105 4.245 4.350 0.000 0.000 0.269 281 T C 1.244 175.802 174.700 -0.236 0.000 1.040 281 T CA 1.235 63.227 62.100 -0.179 0.000 1.142 281 T CB -0.122 68.703 68.868 -0.072 0.000 0.861 281 T HN 0.263 nan 8.240 nan 0.000 0.456 282 N N 0.058 118.662 118.700 -0.160 0.000 2.214 282 N HA 0.014 4.754 4.740 0.000 0.000 0.214 282 N C -0.732 174.826 175.510 0.081 0.000 1.132 282 N CA -0.016 53.037 53.050 0.004 0.000 0.856 282 N CB 0.345 38.871 38.487 0.066 0.000 1.020 282 N HN 0.464 nan 8.380 nan 0.000 0.509 283 H N 0.143 119.252 119.070 0.065 0.000 2.756 283 H HA -0.131 4.425 4.556 0.000 0.000 0.315 283 H C -0.189 175.180 175.328 0.069 0.000 1.210 283 H CA 0.663 56.751 56.048 0.066 0.000 1.150 283 H CB -1.935 27.864 29.762 0.061 0.000 1.463 283 H HN 0.342 nan 8.280 nan 0.000 0.427 284 I N 1.048 121.671 120.570 0.089 0.000 2.336 284 I HA 0.125 4.295 4.170 0.000 0.000 0.292 284 I C 0.855 176.935 176.117 -0.063 0.000 0.991 284 I CA -0.479 60.836 61.300 0.025 0.000 1.227 284 I CB 1.632 39.680 38.000 0.080 0.000 1.366 284 I HN -0.001 nan 8.210 nan 0.000 0.466 285 E N 6.185 126.084 120.200 -0.502 0.000 2.299 285 E HA 0.215 4.565 4.350 0.000 0.000 0.272 285 E C -1.272 175.230 176.600 -0.163 0.000 1.043 285 E CA 0.234 56.394 56.400 -0.400 0.000 0.895 285 E CB 0.420 29.757 29.700 -0.605 0.000 1.011 285 E HN 0.384 nan 8.360 nan 0.000 0.432 286 Y N 0.557 120.796 120.300 -0.103 0.000 2.609 286 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 286 Y C -0.968 174.934 175.900 0.003 0.000 1.058 286 Y CA -1.393 56.687 58.100 -0.034 0.000 1.055 286 Y CB 1.484 39.923 38.460 -0.034 0.000 1.292 286 Y HN 0.152 nan 8.280 nan 0.000 0.476 287 K N 1.641 122.124 120.400 0.139 0.000 2.482 287 K HA 0.604 4.924 4.320 0.000 0.000 0.251 287 K C -1.779 174.935 176.600 0.190 0.000 0.936 287 K CA -0.946 55.395 56.287 0.090 0.000 0.791 287 K CB 2.727 35.258 32.500 0.052 0.000 1.213 287 K HN 0.631 nan 8.250 nan 0.000 0.428 288 V N 3.610 123.632 119.914 0.180 0.000 2.455 288 V HA 0.178 4.298 4.120 0.000 0.000 0.273 288 V C -0.164 175.950 176.094 0.034 0.000 1.045 288 V CA 0.012 62.379 62.300 0.112 0.000 0.976 288 V CB 0.846 32.740 31.823 0.119 0.000 0.993 288 V HN 0.717 nan 8.190 nan 0.000 0.475 289 D N 3.724 124.095 120.400 -0.048 0.000 2.490 289 D HA 0.589 5.229 4.640 0.000 0.000 0.232 289 D C -0.656 175.489 176.300 -0.258 0.000 1.053 289 D CA -0.370 53.561 54.000 -0.114 0.000 0.914 289 D CB 2.833 43.576 40.800 -0.095 0.000 1.431 289 D HN 0.302 nan 8.370 nan 0.000 0.483 290 I N 2.002 122.463 120.570 -0.180 0.000 2.389 290 I HA 0.197 4.367 4.170 0.000 0.000 0.288 290 I C -0.967 175.104 176.117 -0.075 0.000 0.999 290 I CA -0.823 60.373 61.300 -0.173 0.000 1.129 290 I CB 0.971 38.938 38.000 -0.056 0.000 1.288 290 I HN 0.123 nan 8.210 nan 0.000 0.444 291 Y N 7.364 127.702 120.300 0.063 0.000 2.404 291 Y HA 0.316 4.866 4.550 0.000 0.000 0.344 291 Y C -1.619 174.311 175.900 0.050 0.000 0.970 291 Y CA -3.082 55.059 58.100 0.069 0.000 1.180 291 Y CB 0.165 38.642 38.460 0.028 0.000 1.138 291 Y HN 0.424 nan 8.280 nan 0.000 0.510 292 P HA -0.103 nan 4.420 nan 0.000 0.237 292 P C -0.304 177.120 177.300 0.208 0.000 1.178 292 P CA 0.786 63.988 63.100 0.170 0.000 0.766 292 P CB -0.035 31.752 31.700 0.146 0.000 0.876 293 Y N -1.436 118.942 120.300 0.131 0.000 2.488 293 Y HA 0.559 5.109 4.550 0.000 0.000 0.325 293 Y C 0.816 176.803 175.900 0.145 0.000 1.204 293 Y CA -2.314 55.859 58.100 0.120 0.000 1.229 293 Y CB -0.486 38.053 38.460 0.131 0.000 1.274 293 Y HN -0.039 nan 8.280 nan 0.000 0.493 304 A N 0.742 123.181 122.820 -0.635 0.000 2.833 304 A HA 0.513 4.833 4.320 0.000 0.000 0.293 304 A C 1.864 179.074 177.584 -0.624 0.000 1.338 304 A CA 0.600 52.230 52.037 -0.677 0.000 0.959 304 A CB -0.275 18.541 19.000 -0.306 0.000 1.094 304 A HN 1.813 nan 8.150 nan 0.000 0.569 305 G N 0.663 109.001 108.800 -0.769 0.000 2.469 305 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 305 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 305 G C 0.587 175.337 174.900 -0.250 0.000 1.136 305 G CA 0.688 45.539 45.100 -0.415 0.000 0.759 305 G HN 0.664 nan 8.290 nan 0.000 0.562 306 F N 0.969 120.922 119.950 0.005 0.000 2.472 306 F HA 0.455 4.982 4.527 0.000 0.000 0.364 306 F C -0.018 175.793 175.800 0.019 0.000 1.090 306 F CA -2.272 55.738 58.000 0.016 0.000 1.188 306 F CB 0.371 39.390 39.000 0.032 0.000 1.105 306 F HN -0.166 nan 8.300 nan 0.000 0.536 307 D N 3.743 124.228 120.400 0.141 0.000 2.338 307 D HA 0.425 5.065 4.640 0.000 0.000 0.255 307 D C -0.969 175.394 176.300 0.105 0.000 1.237 307 D CA 0.190 54.241 54.000 0.086 0.000 0.883 307 D CB 0.844 41.671 40.800 0.045 0.000 1.087 307 D HN 0.486 nan 8.370 nan 0.000 0.485 308 V N 4.302 124.280 119.914 0.107 0.000 2.971 308 V HA 0.135 4.255 4.120 0.000 0.000 0.281 308 V C -0.946 175.184 176.094 0.059 0.000 1.470 308 V CA -1.053 61.302 62.300 0.092 0.000 0.966 308 V CB 2.284 34.208 31.823 0.168 0.000 1.156 308 V HN 0.479 nan 8.190 nan 0.000 0.441 309 K N 3.639 124.003 120.400 -0.060 0.000 2.297 309 K HA 0.511 4.831 4.320 0.000 0.000 0.286 309 K C -0.769 175.840 176.600 0.016 0.000 1.053 309 K CA -0.457 55.722 56.287 -0.181 0.000 0.940 309 K CB 1.005 33.122 32.500 -0.637 0.000 1.019 309 K HN 0.665 nan 8.250 nan 0.000 0.475 310 H N 0.226 119.384 119.070 0.147 0.000 2.463 310 H HA 0.534 5.090 4.556 0.000 0.000 0.332 310 H C -0.843 174.686 175.328 0.336 0.000 1.127 310 H CA -0.116 56.093 56.048 0.269 0.000 1.238 310 H CB 1.654 31.588 29.762 0.287 0.000 1.478 310 H HN 0.810 nan 8.280 nan 0.000 0.499 311 A N 3.704 126.701 122.820 0.295 0.000 2.606 311 A HA 0.588 4.908 4.320 0.000 0.000 0.293 311 A C -1.896 175.515 177.584 -0.288 0.000 1.082 311 A CA -0.671 51.333 52.037 -0.056 0.000 0.685 311 A CB 1.475 20.423 19.000 -0.087 0.000 1.284 311 A HN 0.619 nan 8.150 nan 0.000 0.408 312 L N 2.425 123.319 121.223 -0.548 0.000 2.464 312 L HA 0.819 5.159 4.340 0.000 0.000 0.266 312 L C -1.330 175.423 176.870 -0.195 0.000 0.965 312 L CA -0.765 53.847 54.840 -0.380 0.000 0.833 312 L CB 1.646 43.341 42.059 -0.607 0.000 1.296 312 L HN 0.940 nan 8.230 nan 0.000 0.405 313 I N 0.879 121.416 120.570 -0.056 0.000 3.191 313 I HA 1.024 5.194 4.170 0.000 0.000 0.313 313 I C -0.714 175.451 176.117 0.080 0.000 1.193 313 I CA -0.594 60.717 61.300 0.018 0.000 0.968 313 I CB 2.563 40.544 38.000 -0.032 0.000 1.262 313 I HN 0.589 nan 8.210 nan 0.000 0.456 314 G N 1.104 109.969 108.800 0.108 0.000 2.466 314 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 314 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 314 G C -1.468 173.487 174.900 0.093 0.000 1.460 314 G CA -0.372 44.782 45.100 0.089 0.000 0.791 314 G HN 1.066 nan 8.290 nan 0.000 0.505 315 A N -0.610 122.250 122.820 0.068 0.000 2.425 315 A HA 0.649 4.969 4.320 0.000 0.000 0.242 315 A C 1.112 178.731 177.584 0.059 0.000 1.077 315 A CA 0.642 52.719 52.037 0.067 0.000 0.781 315 A CB 0.163 19.188 19.000 0.042 0.000 1.020 315 A HN 2.023 nan 8.150 nan 0.000 0.494 316 G N -0.072 108.768 108.800 0.066 0.000 2.378 316 G HA2 0.453 4.413 3.960 0.000 0.000 0.255 316 G HA3 0.453 4.413 3.960 0.000 0.000 0.255 316 G C -0.465 174.436 174.900 0.003 0.000 1.270 316 G CA -0.097 45.034 45.100 0.052 0.000 0.876 316 G HN 0.888 nan 8.290 nan 0.000 0.521 317 I N 1.160 121.723 120.570 -0.012 0.000 2.545 317 I HA 0.415 4.585 4.170 0.000 0.000 0.292 317 I C -0.945 175.150 176.117 -0.036 0.000 1.040 317 I CA -0.947 60.333 61.300 -0.034 0.000 1.068 317 I CB 2.384 40.347 38.000 -0.061 0.000 1.251 317 I HN 0.464 nan 8.210 nan 0.000 0.424 318 D N 4.154 124.535 120.400 -0.032 0.000 2.210 318 D HA 0.380 5.020 4.640 0.000 0.000 0.249 318 D C -0.128 176.153 176.300 -0.031 0.000 1.062 318 D CA 0.509 54.495 54.000 -0.023 0.000 0.891 318 D CB 1.131 41.921 40.800 -0.017 0.000 1.186 318 D HN 0.665 nan 8.370 nan 0.000 0.432 319 S N 1.927 117.611 115.700 -0.027 0.000 3.667 319 S HA -0.216 4.254 4.470 0.000 0.000 0.405 319 S C -0.054 174.486 174.600 -0.099 0.000 0.913 319 S CA 0.584 58.771 58.200 -0.022 0.000 1.288 319 S CB -1.498 61.736 63.200 0.057 0.000 0.905 319 S HN 0.527 nan 8.310 nan 0.000 0.550 320 S N 1.479 117.070 115.700 -0.181 0.000 2.566 320 S HA 0.283 4.753 4.470 0.000 0.000 0.280 320 S C 0.962 175.341 174.600 -0.368 0.000 1.343 320 S CA 1.281 59.273 58.200 -0.346 0.000 1.036 320 S CB -0.137 62.747 63.200 -0.528 0.000 0.866 320 S HN 1.097 nan 8.310 nan 0.000 0.526 321 H N -0.249 118.681 119.070 -0.233 0.000 3.612 321 H HA -0.237 4.319 4.556 0.000 0.000 0.212 321 H C 0.032 175.130 175.328 -0.385 0.000 1.041 321 H CA 0.692 56.584 56.048 -0.259 0.000 1.205 321 H CB -1.368 28.271 29.762 -0.206 0.000 1.159 321 H HN 0.767 nan 8.280 nan 0.000 0.323 322 A N 0.194 122.783 122.820 -0.386 0.000 2.541 322 A HA 0.479 4.799 4.320 0.000 0.000 0.285 322 A C -0.414 176.711 177.584 -0.766 0.000 1.058 322 A CA -0.259 51.248 52.037 -0.884 0.000 0.886 322 A CB 0.042 18.595 19.000 -0.745 0.000 1.411 322 A HN 0.535 nan 8.150 nan 0.000 0.403 323 F N 0.175 120.047 119.950 -0.129 0.000 2.460 323 F HA -0.200 4.327 4.527 0.000 0.000 0.328 323 F C 0.618 176.360 175.800 -0.097 0.000 1.081 323 F CA 1.025 58.959 58.000 -0.109 0.000 1.136 323 F CB -1.653 37.292 39.000 -0.093 0.000 1.527 323 F HN 0.701 nan 8.300 nan 0.000 0.806 324 E N 2.090 122.284 120.200 -0.010 0.000 2.283 324 E HA 0.800 5.150 4.350 0.000 0.000 0.267 324 E C 0.039 176.640 176.600 0.002 0.000 1.045 324 E CA -1.143 55.240 56.400 -0.029 0.000 0.884 324 E CB 2.477 32.133 29.700 -0.073 0.000 1.106 324 E HN 0.542 nan 8.360 nan 0.000 0.408 325 R N 0.390 120.890 120.500 0.000 0.000 2.629 325 R HA 0.349 4.690 4.340 0.000 0.000 0.266 325 R C -1.541 174.780 176.300 0.035 0.000 1.051 325 R CA -0.258 55.858 56.100 0.027 0.000 0.895 325 R CB 2.437 32.742 30.300 0.007 0.000 1.246 325 R HN 0.633 nan 8.270 nan 0.000 0.459 326 T N 0.299 114.901 114.554 0.081 0.000 2.787 326 T HA 0.346 4.696 4.350 0.000 0.000 0.297 326 T C -1.851 172.929 174.700 0.134 0.000 1.221 326 T CA -0.519 61.613 62.100 0.054 0.000 1.006 326 T CB 1.278 70.152 68.868 0.010 0.000 1.328 326 T HN 0.602 nan 8.240 nan 0.000 0.509 327 H N 1.746 120.742 119.070 -0.124 0.000 2.489 327 H HA 0.321 4.877 4.556 0.000 0.000 0.343 327 H C 1.135 176.395 175.328 -0.114 0.000 1.086 327 H CA -0.111 55.815 56.048 -0.204 0.000 1.198 327 H CB 1.932 31.448 29.762 -0.409 0.000 1.490 327 H HN 1.008 nan 8.280 nan 0.000 0.504 328 E N 2.745 122.659 120.200 -0.476 0.000 2.276 328 E HA -0.349 4.001 4.350 0.000 0.000 0.226 328 E C 1.322 177.797 176.600 -0.208 0.000 1.090 328 E CA 2.821 59.009 56.400 -0.355 0.000 0.930 328 E CB 0.011 29.448 29.700 -0.438 0.000 0.791 328 E HN 0.720 nan 8.360 nan 0.000 0.467 329 S N -0.123 115.499 115.700 -0.129 0.000 2.400 329 S HA -0.176 4.294 4.470 0.000 0.000 0.232 329 S C 2.155 176.749 174.600 -0.009 0.000 1.025 329 S CA 1.555 59.752 58.200 -0.004 0.000 0.993 329 S CB -0.434 62.912 63.200 0.243 0.000 0.808 329 S HN 0.324 nan 8.310 nan 0.000 0.478 330 S N 1.367 117.129 115.700 0.104 0.000 2.383 330 S HA 0.066 4.536 4.470 0.000 0.000 0.227 330 S C 1.753 176.401 174.600 0.080 0.000 1.026 330 S CA 0.907 59.188 58.200 0.134 0.000 0.981 330 S CB -0.586 62.664 63.200 0.084 0.000 0.818 330 S HN 0.594 nan 8.310 nan 0.000 0.472 331 I N 1.584 122.162 120.570 0.013 0.000 2.202 331 I HA -0.105 4.065 4.170 0.000 0.000 0.242 331 I C 2.851 178.961 176.117 -0.012 0.000 1.091 331 I CA 1.007 62.309 61.300 0.003 0.000 1.368 331 I CB -0.600 37.387 38.000 -0.021 0.000 1.058 331 I HN 0.365 nan 8.210 nan 0.000 0.410 332 A N 0.479 123.259 122.820 -0.067 0.000 1.873 332 A HA -0.288 4.032 4.320 0.000 0.000 0.218 332 A C 2.225 179.781 177.584 -0.047 0.000 1.193 332 A CA 1.942 53.916 52.037 -0.106 0.000 0.629 332 A CB -1.028 17.866 19.000 -0.178 0.000 0.826 332 A HN 0.426 nan 8.150 nan 0.000 0.447 333 H N -0.516 118.587 119.070 0.056 0.000 2.387 333 H HA -0.070 4.486 4.556 0.000 0.000 0.299 333 H C 2.374 177.743 175.328 0.069 0.000 1.090 333 H CA 1.872 57.964 56.048 0.074 0.000 1.332 333 H CB -0.796 29.027 29.762 0.102 0.000 1.386 333 H HN 0.484 nan 8.280 nan 0.000 0.516 334 T N 0.560 115.221 114.554 0.179 0.000 2.737 334 T HA -0.105 4.245 4.350 0.000 0.000 0.265 334 T C 1.917 176.677 174.700 0.100 0.000 1.038 334 T CA 1.117 63.292 62.100 0.126 0.000 1.144 334 T CB -0.077 68.850 68.868 0.098 0.000 0.866 334 T HN 0.414 nan 8.240 nan 0.000 0.434 335 E N 0.770 121.007 120.200 0.062 0.000 2.147 335 E HA -0.197 4.153 4.350 0.000 0.000 0.199 335 E C 2.371 179.007 176.600 0.060 0.000 1.005 335 E CA 1.193 57.610 56.400 0.029 0.000 0.810 335 E CB -0.186 29.471 29.700 -0.071 0.000 0.736 335 E HN 0.486 nan 8.360 nan 0.000 0.460 336 A N 0.521 123.388 122.820 0.079 0.000 1.929 336 A HA -0.125 4.195 4.320 0.000 0.000 0.216 336 A C 2.072 179.757 177.584 0.168 0.000 1.176 336 A CA 0.849 52.951 52.037 0.107 0.000 0.628 336 A CB -0.375 18.701 19.000 0.127 0.000 0.816 336 A HN 0.246 nan 8.150 nan 0.000 0.444 337 L N -0.233 121.078 121.223 0.147 0.000 2.141 337 L HA -0.042 4.298 4.340 0.000 0.000 0.209 337 L C 2.290 179.256 176.870 0.160 0.000 1.094 337 L CA 1.544 56.458 54.840 0.123 0.000 0.763 337 L CB -0.396 41.708 42.059 0.075 0.000 0.908 337 L HN 0.131 nan 8.230 nan 0.000 0.437 338 V N -1.102 118.919 119.914 0.179 0.000 2.427 338 V HA -0.310 3.810 4.120 0.000 0.000 0.248 338 V C 2.196 178.449 176.094 0.266 0.000 1.051 338 V CA 1.965 64.402 62.300 0.228 0.000 1.048 338 V CB -0.763 31.182 31.823 0.204 0.000 0.666 338 V HN 0.609 nan 8.190 nan 0.000 0.456 339 Y N 1.274 121.639 120.300 0.108 0.000 2.070 339 Y HA -0.230 4.320 4.550 0.000 0.000 0.279 339 Y C 2.467 178.413 175.900 0.076 0.000 1.134 339 Y CA 2.005 60.152 58.100 0.079 0.000 1.113 339 Y CB -0.590 37.891 38.460 0.035 0.000 0.981 339 Y HN 0.151 nan 8.280 nan 0.000 0.487 340 A N -0.212 122.721 122.820 0.188 0.000 1.927 340 A HA -0.330 3.990 4.320 0.000 0.000 0.220 340 A C 2.185 179.775 177.584 0.009 0.000 1.185 340 A CA 2.061 54.135 52.037 0.062 0.000 0.639 340 A CB -1.800 17.266 19.000 0.111 0.000 0.820 340 A HN 0.822 nan 8.150 nan 0.000 0.451 341 Y N -0.078 120.194 120.300 -0.046 0.000 2.097 341 Y HA -0.057 4.493 4.550 0.000 0.000 0.282 341 Y C 1.491 177.379 175.900 -0.020 0.000 1.152 341 Y CA 1.503 59.578 58.100 -0.041 0.000 1.136 341 Y CB -0.409 38.036 38.460 -0.024 0.000 0.975 341 Y HN 0.148 nan 8.280 nan 0.000 0.498 345 N N 0.647 119.422 118.700 0.125 0.000 2.467 345 N HA 0.376 5.116 4.740 0.000 0.000 0.262 345 N C -0.046 175.487 175.510 0.038 0.000 1.234 345 N CA -0.440 52.713 53.050 0.171 0.000 0.952 345 N CB 0.027 38.567 38.487 0.089 0.000 1.158 345 N HN 0.646 nan 8.380 nan 0.000 0.463 346 L N 1.345 122.544 121.223 -0.040 0.000 2.514 346 L HA 0.025 4.365 4.340 0.000 0.000 0.280 346 L C 1.031 177.786 176.870 -0.193 0.000 1.223 346 L CA -0.011 54.678 54.840 -0.250 0.000 0.864 346 L CB 0.226 42.064 42.059 -0.368 0.000 1.118 346 L HN 0.421 nan 8.230 nan 0.000 0.494 347 I N 2.656 123.102 120.570 -0.206 0.000 2.588 347 I HA 0.125 4.295 4.170 0.000 0.000 0.283 347 I C 0.583 176.635 176.117 -0.109 0.000 1.119 347 I CA -0.107 61.073 61.300 -0.200 0.000 1.419 347 I CB 1.084 38.987 38.000 -0.162 0.000 1.394 347 I HN 0.802 nan 8.210 nan 0.000 0.562 348 E N 0.000 120.145 120.200 -0.092 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 348 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440