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_P DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXXXIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXXNIPE ETVEYLAVDX GALGDGXXXD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSXX 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 0.000 175.294 175.328 -0.056 0.000 0.993 3 H CA 0.000 55.979 56.048 -0.115 0.000 1.023 3 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 4 H N 0.242 119.291 119.070 -0.035 0.000 2.428 4 H HA 0.074 4.631 4.556 0.000 0.000 0.296 4 H C 1.918 177.230 175.328 -0.027 0.000 1.062 4 H CA 2.114 58.143 56.048 -0.032 0.000 1.350 4 H CB -0.336 29.399 29.762 -0.045 0.000 1.403 4 H HN 0.538 nan 8.280 nan 0.000 0.533 5 T N 1.270 115.673 114.554 -0.251 0.000 2.896 5 T HA -0.124 4.226 4.350 0.000 0.000 0.263 5 T C 1.846 176.484 174.700 -0.103 0.000 1.050 5 T CA 1.009 63.013 62.100 -0.159 0.000 1.140 5 T CB -0.005 68.724 68.868 -0.231 0.000 0.877 5 T HN 0.347 nan 8.240 nan 0.000 0.457 6 K N 1.917 122.251 120.400 -0.111 0.000 2.074 6 K HA -0.223 4.097 4.320 0.000 0.000 0.209 6 K C 1.826 178.411 176.600 -0.025 0.000 1.048 6 K CA 1.751 57.996 56.287 -0.070 0.000 0.926 6 K CB -0.237 32.224 32.500 -0.066 0.000 0.713 6 K HN 0.462 nan 8.250 nan 0.000 0.444 7 E N 0.600 120.801 120.200 0.001 0.000 2.072 7 E HA -0.057 4.294 4.350 0.000 0.000 0.191 7 E C 0.759 177.393 176.600 0.055 0.000 0.985 7 E CA 0.812 57.237 56.400 0.041 0.000 0.801 7 E CB -0.207 29.531 29.700 0.064 0.000 0.750 7 E HN 0.353 nan 8.360 nan 0.000 0.452 11 L N 2.095 123.343 121.223 0.042 0.000 2.056 11 L HA 0.100 4.441 4.340 0.000 0.000 0.207 11 L C 2.248 179.089 176.870 -0.049 0.000 1.078 11 L CA 1.460 56.310 54.840 0.017 0.000 0.749 11 L CB -0.407 41.676 42.059 0.041 0.000 0.901 11 L HN 0.131 nan 8.230 nan 0.000 0.433 12 I N -0.281 120.266 120.570 -0.038 0.000 2.151 12 I HA -0.374 3.796 4.170 0.000 0.000 0.243 12 I C 2.617 178.692 176.117 -0.070 0.000 1.080 12 I CA 1.734 63.000 61.300 -0.056 0.000 1.339 12 I CB -0.543 37.434 38.000 -0.037 0.000 1.039 12 I HN 0.292 nan 8.210 nan 0.000 0.409 13 K N 0.858 121.229 120.400 -0.048 0.000 2.063 13 K HA -0.226 4.094 4.320 0.000 0.000 0.208 13 K C 2.003 178.551 176.600 -0.086 0.000 1.048 13 K CA 1.735 57.993 56.287 -0.048 0.000 0.928 13 K CB -0.042 32.445 32.500 -0.022 0.000 0.713 13 K HN 0.399 nan 8.250 nan 0.000 0.442 14 E N 0.544 120.685 120.200 -0.100 0.000 2.058 14 E HA -0.199 4.151 4.350 0.000 0.000 0.194 14 E C 2.154 178.549 176.600 -0.341 0.000 0.997 14 E CA 1.230 57.520 56.400 -0.185 0.000 0.801 14 E CB -0.071 29.556 29.700 -0.121 0.000 0.746 14 E HN 0.265 nan 8.360 nan 0.000 0.450 15 L N 0.439 121.475 121.223 -0.312 0.000 2.005 15 L HA -0.160 4.180 4.340 0.000 0.000 0.207 15 L C 2.533 179.250 176.870 -0.255 0.000 1.072 15 L CA 0.696 55.330 54.840 -0.343 0.000 0.744 15 L CB -0.446 41.466 42.059 -0.245 0.000 0.895 15 L HN 0.049 nan 8.230 nan 0.000 0.433 16 V N -0.684 119.128 119.914 -0.170 0.000 2.453 16 V HA -0.292 3.828 4.120 0.000 0.000 0.252 16 V C 2.312 178.336 176.094 -0.117 0.000 1.068 16 V CA 1.941 64.170 62.300 -0.119 0.000 1.070 16 V CB -0.345 31.450 31.823 -0.046 0.000 0.664 16 V HN 0.368 nan 8.190 nan 0.000 0.461 17 S N -0.718 114.903 115.700 -0.132 0.000 2.607 17 S HA 0.255 4.726 4.470 0.000 0.000 0.224 17 S C 0.602 175.115 174.600 -0.145 0.000 0.969 17 S CA 0.345 58.480 58.200 -0.108 0.000 0.927 17 S CB -0.263 62.881 63.200 -0.093 0.000 0.772 17 S HN 0.457 nan 8.310 nan 0.000 0.533 18 I N 2.544 122.992 120.570 -0.204 0.000 2.420 18 I HA 0.304 4.474 4.170 0.000 0.000 0.282 18 I C -2.804 173.196 176.117 -0.196 0.000 1.019 18 I CA -2.617 58.558 61.300 -0.209 0.000 1.130 18 I CB 1.592 39.413 38.000 -0.297 0.000 1.262 18 I HN -0.230 nan 8.210 nan 0.000 0.454 19 P HA -0.026 nan 4.420 nan 0.000 0.262 19 P C -0.113 177.071 177.300 -0.194 0.000 1.182 19 P CA 0.286 63.284 63.100 -0.171 0.000 0.761 19 P CB 0.437 32.067 31.700 -0.116 0.000 0.795 20 S N 2.395 117.958 115.700 -0.229 0.000 2.593 20 S HA 0.304 4.774 4.470 0.000 0.000 0.178 20 S C -2.677 171.808 174.600 -0.192 0.000 1.114 20 S CA -1.288 56.786 58.200 -0.209 0.000 1.199 20 S CB 0.078 63.165 63.200 -0.188 0.000 1.564 20 S HN 0.182 nan 8.310 nan 0.000 0.407 21 P HA 0.249 nan 4.420 nan 0.000 0.272 21 P C -0.090 177.180 177.300 -0.050 0.000 1.240 21 P CA 0.024 63.076 63.100 -0.082 0.000 0.791 21 P CB 0.563 32.256 31.700 -0.011 0.000 0.978 22 S N 0.174 115.903 115.700 0.048 0.000 2.546 22 S HA 0.333 4.803 4.470 0.000 0.000 0.290 22 S C 1.522 176.200 174.600 0.129 0.000 1.290 22 S CA 1.109 59.350 58.200 0.068 0.000 1.069 22 S CB -0.538 62.724 63.200 0.104 0.000 0.846 22 S HN 0.930 nan 8.310 nan 0.000 0.495 23 G N 2.807 111.626 108.800 0.032 0.000 2.254 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 23 G C 0.077 174.717 174.900 -0.433 0.000 1.003 23 G CA 0.018 45.162 45.100 0.073 0.000 0.622 23 G HN 0.657 nan 8.290 nan 0.000 0.507 24 N N 0.738 118.998 118.700 -0.733 0.000 2.733 24 N HA 0.422 5.162 4.740 0.000 0.000 0.271 24 N C 0.895 176.166 175.510 -0.397 0.000 1.720 24 N CA 0.666 53.234 53.050 -0.804 0.000 0.803 24 N CB 0.490 38.138 38.487 -1.399 0.000 1.208 24 N HN 0.403 nan 8.380 nan 0.000 0.498 25 T N -3.031 111.380 114.554 -0.239 0.000 3.085 25 T HA 0.334 4.684 4.350 0.000 0.000 0.264 25 T C 1.573 176.210 174.700 -0.105 0.000 1.019 25 T CA 0.269 62.277 62.100 -0.152 0.000 0.910 25 T CB 0.418 69.226 68.868 -0.100 0.000 1.059 25 T HN 0.124 nan 8.240 nan 0.000 0.542 26 A N 2.899 125.655 122.820 -0.106 0.000 1.908 26 A HA -0.091 4.229 4.320 0.000 0.000 0.218 26 A C 2.427 179.983 177.584 -0.046 0.000 1.181 26 A CA 1.268 53.266 52.037 -0.065 0.000 0.627 26 A CB -0.488 18.477 19.000 -0.058 0.000 0.818 26 A HN 0.405 nan 8.150 nan 0.000 0.445 27 K N -0.627 119.738 120.400 -0.059 0.000 2.009 27 K HA -0.123 4.197 4.320 0.000 0.000 0.210 27 K C 1.885 178.488 176.600 0.005 0.000 1.049 27 K CA 1.291 57.560 56.287 -0.030 0.000 0.929 27 K CB -0.539 31.928 32.500 -0.055 0.000 0.714 27 K HN 0.434 nan 8.250 nan 0.000 0.440 28 I N 1.657 122.204 120.570 -0.038 0.000 2.361 28 I HA -0.222 3.948 4.170 0.000 0.000 0.251 28 I C 2.103 178.247 176.117 0.045 0.000 1.133 28 I CA 1.049 62.333 61.300 -0.027 0.000 1.413 28 I CB -0.422 37.515 38.000 -0.104 0.000 1.073 28 I HN 0.095 nan 8.210 nan 0.000 0.424 29 I N 0.726 121.301 120.570 0.009 0.000 2.406 29 I HA -0.208 3.962 4.170 0.000 0.000 0.249 29 I C 2.010 178.137 176.117 0.016 0.000 1.122 29 I CA 0.856 62.162 61.300 0.009 0.000 1.431 29 I CB -1.298 36.696 38.000 -0.010 0.000 1.087 29 I HN 0.254 nan 8.210 nan 0.000 0.424 30 N N 1.011 119.723 118.700 0.020 0.000 2.166 30 N HA -0.212 4.528 4.740 0.000 0.000 0.186 30 N C 1.821 177.342 175.510 0.019 0.000 1.019 30 N CA 1.041 54.096 53.050 0.009 0.000 0.856 30 N CB -0.678 37.813 38.487 0.008 0.000 0.993 30 N HN 0.281 nan 8.380 nan 0.000 0.426 31 F N 1.830 121.743 119.950 -0.062 0.000 2.126 31 F HA -0.126 4.401 4.527 0.000 0.000 0.299 31 F C 1.949 177.711 175.800 -0.063 0.000 1.096 31 F CA 1.108 59.073 58.000 -0.058 0.000 1.255 31 F CB -0.022 38.932 39.000 -0.077 0.000 0.997 31 F HN -0.112 nan 8.300 nan 0.000 0.479 32 I N 0.519 121.126 120.570 0.062 0.000 2.252 32 I HA -0.218 3.952 4.170 0.000 0.000 0.245 32 I C 2.276 178.303 176.117 -0.150 0.000 1.102 32 I CA 1.300 62.568 61.300 -0.053 0.000 1.385 32 I CB -1.520 36.471 38.000 -0.016 0.000 1.064 32 I HN 0.269 nan 8.210 nan 0.000 0.414 33 E N 0.991 121.123 120.200 -0.112 0.000 2.049 33 E HA -0.279 4.071 4.350 0.000 0.000 0.198 33 E C 1.939 178.425 176.600 -0.190 0.000 1.007 33 E CA 1.838 58.161 56.400 -0.128 0.000 0.809 33 E CB -0.174 29.479 29.700 -0.078 0.000 0.749 33 E HN 0.457 nan 8.360 nan 0.000 0.450 34 N N -0.316 118.257 118.700 -0.212 0.000 2.104 34 N HA -0.195 4.545 4.740 0.000 0.000 0.190 34 N C 1.526 176.836 175.510 -0.333 0.000 1.024 34 N CA 0.997 53.896 53.050 -0.252 0.000 0.853 34 N CB -0.268 38.056 38.487 -0.273 0.000 1.008 34 N HN 0.215 nan 8.380 nan 0.000 0.424 35 Y N 0.612 120.568 120.300 -0.573 0.000 2.224 35 Y HA -0.104 4.446 4.550 0.000 0.000 0.289 35 Y C 1.640 176.995 175.900 -0.909 0.000 1.146 35 Y CA 0.965 58.681 58.100 -0.640 0.000 1.182 35 Y CB 0.052 38.133 38.460 -0.632 0.000 0.983 35 Y HN -0.001 nan 8.280 nan 0.000 0.524 36 V N -3.086 116.325 119.914 -0.838 0.000 3.421 36 V HA 0.144 4.265 4.120 0.000 0.000 0.316 36 V C 1.845 177.560 176.094 -0.632 0.000 1.347 36 V CA 0.754 62.288 62.300 -1.277 0.000 1.183 36 V CB -0.366 31.013 31.823 -0.740 0.000 1.092 36 V HN 0.238 nan 8.190 nan 0.000 0.433 37 S N 1.837 117.272 115.700 -0.443 0.000 2.359 37 S HA -0.165 4.306 4.470 0.000 0.000 0.223 37 S C 1.656 176.202 174.600 -0.091 0.000 1.039 37 S CA 2.159 60.234 58.200 -0.208 0.000 1.042 37 S CB -0.170 62.921 63.200 -0.182 0.000 0.915 37 S HN 0.810 nan 8.310 nan 0.000 0.439 38 E N -0.443 119.736 120.200 -0.036 0.000 2.451 38 E HA 0.077 4.427 4.350 0.000 0.000 0.194 38 E C -0.804 175.948 176.600 0.254 0.000 1.027 38 E CA -0.110 56.340 56.400 0.083 0.000 0.914 38 E CB 0.002 29.744 29.700 0.070 0.000 1.054 38 E HN 0.471 nan 8.360 nan 0.000 0.461 39 W N 1.328 122.588 121.300 -0.066 0.000 2.303 39 W HA 0.292 4.952 4.660 0.000 0.000 0.334 39 W C 1.674 178.169 176.519 -0.040 0.000 1.197 39 W CA -1.456 55.853 57.345 -0.058 0.000 1.262 39 W CB -0.126 29.298 29.460 -0.060 0.000 1.153 39 W HN -0.002 nan 8.180 nan 0.000 0.596 40 N N 0.080 118.875 118.700 0.158 0.000 2.094 40 N HA -0.166 4.574 4.740 0.000 0.000 0.191 40 N C 0.159 175.727 175.510 0.097 0.000 1.023 40 N CA 0.862 53.964 53.050 0.086 0.000 0.857 40 N CB 0.081 38.586 38.487 0.030 0.000 1.013 40 N HN 0.035 nan 8.380 nan 0.000 0.426 41 V N 2.333 122.330 119.914 0.138 0.000 2.681 41 V HA -0.092 4.028 4.120 0.000 0.000 0.306 41 V C 0.709 176.865 176.094 0.102 0.000 1.077 41 V CA 0.466 62.843 62.300 0.128 0.000 1.224 41 V CB 0.429 32.362 31.823 0.184 0.000 0.879 41 V HN 0.223 nan 8.190 nan 0.000 0.494 42 E N 3.394 123.647 120.200 0.089 0.000 2.376 42 E HA 0.189 4.539 4.350 0.000 0.000 0.266 42 E C 0.094 176.743 176.600 0.082 0.000 1.009 42 E CA 0.044 56.490 56.400 0.077 0.000 0.902 42 E CB 0.823 30.570 29.700 0.079 0.000 0.972 42 E HN 0.950 nan 8.360 nan 0.000 0.439 43 T N 2.368 116.955 114.554 0.054 0.000 2.890 43 T HA 0.397 4.747 4.350 0.000 0.000 0.295 43 T C -0.581 174.139 174.700 0.034 0.000 0.993 43 T CA -1.015 61.112 62.100 0.045 0.000 0.979 43 T CB 1.503 70.376 68.868 0.010 0.000 0.967 43 T HN 0.276 nan 8.240 nan 0.000 0.441 44 K N 2.728 123.154 120.400 0.042 0.000 2.316 44 K HA 0.525 4.845 4.320 0.000 0.000 0.251 44 K C -1.010 175.605 176.600 0.024 0.000 0.934 44 K CA -0.933 55.372 56.287 0.031 0.000 0.802 44 K CB 2.229 34.750 32.500 0.036 0.000 1.171 44 K HN 0.795 nan 8.250 nan 0.000 0.426 45 R N 3.501 124.011 120.500 0.016 0.000 2.310 45 R HA 0.175 4.515 4.340 0.000 0.000 0.324 45 R C 0.126 176.435 176.300 0.015 0.000 0.955 45 R CA -0.409 55.699 56.100 0.013 0.000 0.830 45 R CB 0.527 30.831 30.300 0.006 0.000 1.154 45 R HN 0.867 nan 8.270 nan 0.000 0.458 46 N N 2.504 121.214 118.700 0.017 0.000 2.285 46 N HA -0.032 4.708 4.740 0.000 0.000 0.262 46 N C -0.077 175.445 175.510 0.019 0.000 1.299 46 N CA -0.919 52.143 53.050 0.019 0.000 0.930 46 N CB 0.442 38.943 38.487 0.023 0.000 1.157 46 N HN 0.458 nan 8.380 nan 0.000 0.532 47 N N 0.006 118.720 118.700 0.023 0.000 2.166 47 N HA -0.097 4.643 4.740 0.000 0.000 0.186 47 N C 0.877 176.400 175.510 0.023 0.000 1.019 47 N CA 1.116 54.180 53.050 0.023 0.000 0.856 47 N CB -0.152 38.350 38.487 0.026 0.000 0.993 47 N HN 0.547 nan 8.380 nan 0.000 0.426 48 K N -0.113 120.303 120.400 0.027 0.000 2.555 48 K HA 0.067 4.387 4.320 0.000 0.000 0.193 48 K C 0.899 177.510 176.600 0.019 0.000 1.032 48 K CA 0.575 56.879 56.287 0.027 0.000 1.004 48 K CB 0.162 32.683 32.500 0.035 0.000 0.804 48 K HN 0.245 nan 8.250 nan 0.000 0.496 49 G N 0.950 109.758 108.800 0.015 0.000 2.157 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 49 G C 0.273 175.177 174.900 0.008 0.000 0.979 49 G CA 0.098 45.202 45.100 0.006 0.000 0.650 49 G HN 0.508 nan 8.290 nan 0.000 0.529 50 A N -0.424 122.406 122.820 0.017 0.000 2.272 50 A HA 0.830 5.150 4.320 0.000 0.000 0.275 50 A C 0.401 177.998 177.584 0.022 0.000 1.096 50 A CA -0.085 51.965 52.037 0.023 0.000 0.822 50 A CB 0.546 19.565 19.000 0.032 0.000 1.088 50 A HN 0.848 nan 8.150 nan 0.000 0.495 51 L N 0.201 121.441 121.223 0.028 0.000 2.346 51 L HA 0.500 4.840 4.340 0.000 0.000 0.274 51 L C -1.310 175.592 176.870 0.052 0.000 1.007 51 L CA -0.590 54.270 54.840 0.033 0.000 0.818 51 L CB 1.692 43.767 42.059 0.027 0.000 1.284 51 L HN 0.515 nan 8.230 nan 0.000 0.424 52 I N 3.647 124.251 120.570 0.058 0.000 2.389 52 I HA 0.359 4.529 4.170 0.000 0.000 0.288 52 I C -0.767 175.431 176.117 0.134 0.000 0.999 52 I CA -0.226 61.126 61.300 0.086 0.000 1.129 52 I CB 1.571 39.592 38.000 0.036 0.000 1.288 52 I HN 0.218 nan 8.210 nan 0.000 0.444 53 L N 6.035 127.383 121.223 0.210 0.000 2.298 53 L HA 0.577 4.918 4.340 0.000 0.000 0.284 53 L C -0.011 177.068 176.870 0.350 0.000 1.013 53 L CA -0.004 54.978 54.840 0.238 0.000 0.824 53 L CB 1.586 43.768 42.059 0.206 0.000 1.221 53 L HN 0.530 nan 8.230 nan 0.000 0.418 54 T N 3.015 117.726 114.554 0.261 0.000 2.772 54 T HA 0.511 4.861 4.350 0.000 0.000 0.288 54 T C -0.258 174.514 174.700 0.120 0.000 0.994 54 T CA -0.415 61.803 62.100 0.196 0.000 0.951 54 T CB 1.252 70.245 68.868 0.208 0.000 0.933 54 T HN 0.143 nan 8.240 nan 0.000 0.447 55 V N 4.949 124.935 119.914 0.119 0.000 2.364 55 V HA 0.298 4.419 4.120 0.000 0.000 0.272 55 V C 0.710 176.772 176.094 -0.054 0.000 1.036 55 V CA -0.843 61.499 62.300 0.069 0.000 0.880 55 V CB 0.802 32.713 31.823 0.148 0.000 0.991 55 V HN 0.718 nan 8.190 nan 0.000 0.460 56 K N 2.889 123.257 120.400 -0.055 0.000 2.382 56 K HA 0.437 4.757 4.320 0.000 0.000 0.275 56 K C 0.552 177.103 176.600 -0.082 0.000 1.009 56 K CA 0.229 56.462 56.287 -0.090 0.000 0.970 56 K CB 0.984 33.456 32.500 -0.047 0.000 0.934 56 K HN 0.918 nan 8.250 nan 0.000 0.479 57 G N 1.323 110.062 108.800 -0.103 0.000 2.735 57 G HA2 0.154 4.114 3.960 0.000 0.000 0.301 57 G HA3 0.154 4.114 3.960 0.000 0.000 0.301 57 G C 0.239 175.081 174.900 -0.095 0.000 1.279 57 G CA -0.476 44.562 45.100 -0.103 0.000 1.019 57 G HN 0.554 nan 8.290 nan 0.000 0.497 58 K N -0.636 119.683 120.400 -0.135 0.000 2.009 58 K HA -0.109 4.211 4.320 0.000 0.000 0.210 58 K C 0.587 177.130 176.600 -0.095 0.000 1.049 58 K CA 0.884 57.099 56.287 -0.120 0.000 0.929 58 K CB -0.030 32.376 32.500 -0.157 0.000 0.714 58 K HN 0.402 nan 8.250 nan 0.000 0.440 59 N N 1.569 120.187 118.700 -0.137 0.000 2.437 59 N HA -0.044 4.697 4.740 0.000 0.000 0.243 59 N C -0.760 174.818 175.510 0.112 0.000 1.041 59 N CA 0.313 53.361 53.050 -0.004 0.000 0.940 59 N CB 1.256 39.762 38.487 0.031 0.000 1.133 59 N HN 0.024 nan 8.380 nan 0.000 0.506 60 D N 2.273 122.745 120.400 0.120 0.000 2.368 60 D HA 0.278 4.918 4.640 0.000 0.000 0.218 60 D C 1.134 177.611 176.300 0.297 0.000 1.112 60 D CA 0.016 54.149 54.000 0.222 0.000 0.834 60 D CB 0.436 41.316 40.800 0.133 0.000 0.953 60 D HN 0.549 nan 8.370 nan 0.000 0.505 61 A N -0.434 122.490 122.820 0.174 0.000 1.984 61 A HA 0.132 4.452 4.320 0.000 0.000 0.214 61 A C 0.831 178.414 177.584 -0.001 0.000 1.173 61 A CA 0.530 52.608 52.037 0.070 0.000 0.673 61 A CB 0.129 19.162 19.000 0.055 0.000 0.830 61 A HN 0.277 nan 8.150 nan 0.000 0.453 62 Q N -0.032 119.843 119.800 0.124 0.000 2.310 62 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 62 Q C -1.481 174.648 176.000 0.215 0.000 1.025 62 Q CA -0.304 55.526 55.803 0.045 0.000 0.772 62 Q CB 1.752 30.487 28.738 -0.005 0.000 1.253 62 Q HN 0.725 nan 8.270 nan 0.000 0.450 63 H N 0.551 119.614 119.070 -0.012 0.000 2.595 63 H HA 0.637 5.193 4.556 0.000 0.000 0.346 63 H C -0.654 174.627 175.328 -0.079 0.000 1.181 63 H CA -1.102 54.935 56.048 -0.018 0.000 1.242 63 H CB 1.891 31.701 29.762 0.082 0.000 1.652 63 H HN 0.269 nan 8.280 nan 0.000 0.548 64 R N 1.528 122.046 120.500 0.030 0.000 2.599 64 R HA 0.317 4.657 4.340 0.000 0.000 0.295 64 R C -1.936 174.314 176.300 -0.084 0.000 0.963 64 R CA -0.805 55.260 56.100 -0.058 0.000 0.883 64 R CB 1.051 31.264 30.300 -0.145 0.000 1.171 64 R HN 0.343 nan 8.270 nan 0.000 0.450 65 L N 5.679 126.855 121.223 -0.078 0.000 2.376 65 L HA 0.551 4.891 4.340 0.000 0.000 0.275 65 L C -1.870 174.811 176.870 -0.315 0.000 0.987 65 L CA -0.830 53.895 54.840 -0.192 0.000 0.828 65 L CB 1.448 43.400 42.059 -0.178 0.000 1.249 65 L HN 0.619 nan 8.230 nan 0.000 0.409 66 L N 4.012 125.020 121.223 -0.358 0.000 2.307 66 L HA 0.682 5.022 4.340 0.000 0.000 0.284 66 L C 0.341 177.105 176.870 -0.176 0.000 1.023 66 L CA 0.119 54.814 54.840 -0.242 0.000 0.810 66 L CB 1.889 43.849 42.059 -0.165 0.000 1.231 66 L HN 0.729 nan 8.230 nan 0.000 0.423 67 T N 2.411 116.879 114.554 -0.144 0.000 2.876 67 T HA 0.906 5.256 4.350 0.000 0.000 0.289 67 T C -1.262 173.477 174.700 0.066 0.000 1.014 67 T CA -0.378 61.694 62.100 -0.047 0.000 0.986 67 T CB 1.291 70.097 68.868 -0.104 0.000 1.021 67 T HN 0.735 nan 8.240 nan 0.000 0.458 68 A N 3.756 126.639 122.820 0.105 0.000 2.449 68 A HA 0.741 5.061 4.320 0.000 0.000 0.302 68 A C -0.823 176.849 177.584 0.147 0.000 1.048 68 A CA -0.836 51.277 52.037 0.126 0.000 0.708 68 A CB 1.110 20.160 19.000 0.084 0.000 1.274 68 A HN 1.008 nan 8.150 nan 0.000 0.410 69 H N 0.983 120.075 119.070 0.035 0.000 2.463 69 H HA 0.527 5.083 4.556 0.000 0.000 0.332 69 H C 0.304 175.630 175.328 -0.002 0.000 1.127 69 H CA -0.160 55.900 56.048 0.021 0.000 1.238 69 H CB 1.237 31.017 29.762 0.030 0.000 1.478 69 H HN 0.586 nan 8.280 nan 0.000 0.499 70 V N -0.517 119.387 119.914 -0.017 0.000 3.590 70 V HA 0.001 4.121 4.120 0.000 0.000 0.265 70 V C 0.595 176.636 176.094 -0.088 0.000 1.239 70 V CA 0.158 62.397 62.300 -0.102 0.000 1.117 70 V CB -0.523 31.256 31.823 -0.073 0.000 0.818 70 V HN 0.785 nan 8.190 nan 0.000 0.451 71 D N 2.383 122.807 120.400 0.039 0.000 2.382 71 D HA 0.300 4.940 4.640 0.000 0.000 0.240 71 D C 0.318 176.653 176.300 0.059 0.000 1.146 71 D CA 0.817 54.849 54.000 0.053 0.000 0.897 71 D CB 1.578 42.443 40.800 0.108 0.000 1.197 71 D HN 0.508 nan 8.370 nan 0.000 0.432 72 T N -1.845 112.703 114.554 -0.010 0.000 2.887 72 T HA 0.417 4.768 4.350 0.000 0.000 0.292 72 T C 0.028 174.766 174.700 0.064 0.000 1.087 72 T CA -1.192 60.896 62.100 -0.019 0.000 1.009 72 T CB 0.917 69.603 68.868 -0.303 0.000 1.203 72 T HN 0.151 nan 8.240 nan 0.000 0.518 73 L N 1.768 123.067 121.223 0.126 0.000 2.543 73 L HA 0.530 4.870 4.340 0.000 0.000 0.285 73 L C 1.154 178.092 176.870 0.113 0.000 1.236 73 L CA 1.526 56.438 54.840 0.120 0.000 0.871 73 L CB -0.219 41.778 42.059 -0.103 0.000 1.121 73 L HN 1.232 nan 8.230 nan 0.000 0.501 74 G N 0.710 109.582 108.800 0.121 0.000 2.578 74 G HA2 0.818 4.778 3.960 0.000 0.000 0.302 74 G HA3 0.818 4.778 3.960 0.000 0.000 0.302 74 G C -1.840 173.158 174.900 0.163 0.000 1.243 74 G CA 0.227 45.234 45.100 -0.155 0.000 0.843 74 G HN 0.907 nan 8.290 nan 0.000 0.486 78 K N 2.647 123.041 120.400 -0.010 0.000 2.399 78 K HA 0.496 4.816 4.320 0.000 0.000 0.196 78 K C 0.379 176.971 176.600 -0.014 0.000 1.117 78 K CA 0.271 56.552 56.287 -0.010 0.000 0.965 78 K CB 1.569 34.075 32.500 0.009 0.000 0.983 78 K HN 0.631 nan 8.250 nan 0.000 0.531 79 E N 0.607 120.798 120.200 -0.016 0.000 2.363 79 E HA 0.279 4.630 4.350 0.000 0.000 0.281 79 E C -1.545 175.043 176.600 -0.021 0.000 0.953 79 E CA -0.684 55.705 56.400 -0.018 0.000 0.778 79 E CB 1.694 31.384 29.700 -0.017 0.000 1.220 79 E HN 0.190 nan 8.360 nan 0.000 0.431 80 I N 4.058 124.616 120.570 -0.020 0.000 2.307 80 I HA 0.264 4.434 4.170 0.000 0.000 0.289 80 I C 0.017 176.123 176.117 -0.019 0.000 1.021 80 I CA -0.513 60.774 61.300 -0.022 0.000 1.224 80 I CB 1.035 39.021 38.000 -0.024 0.000 1.376 80 I HN 0.286 nan 8.210 nan 0.000 0.470 81 K N 7.289 127.677 120.400 -0.020 0.000 2.202 81 K HA 0.231 4.551 4.320 0.000 0.000 0.264 81 K C -1.592 175.004 176.600 -0.007 0.000 1.010 81 K CA -1.271 55.007 56.287 -0.015 0.000 0.940 81 K CB 0.585 33.075 32.500 -0.018 0.000 0.983 81 K HN 0.218 nan 8.250 nan 0.000 0.475 82 P HA -0.248 nan 4.420 nan 0.000 0.215 82 P C 0.608 177.920 177.300 0.020 0.000 1.157 82 P CA 1.476 64.580 63.100 0.007 0.000 0.874 82 P CB 0.056 31.760 31.700 0.006 0.000 0.790 83 D N -1.609 118.805 120.400 0.022 0.000 2.378 83 D HA -0.050 4.590 4.640 0.000 0.000 0.222 83 D C 1.484 177.809 176.300 0.042 0.000 0.980 83 D CA 1.365 55.392 54.000 0.045 0.000 0.907 83 D CB -0.776 40.046 40.800 0.037 0.000 0.899 83 D HN 0.326 nan 8.370 nan 0.000 0.527 84 G N 0.024 108.827 108.800 0.006 0.000 2.238 84 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 84 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 84 G C 0.451 175.322 174.900 -0.048 0.000 0.996 84 G CA -0.049 45.033 45.100 -0.031 0.000 0.632 84 G HN 0.476 nan 8.290 nan 0.000 0.503 85 R N -0.404 120.078 120.500 -0.030 0.000 2.577 85 R HA 0.688 5.028 4.340 0.000 0.000 0.269 85 R C -0.354 175.926 176.300 -0.034 0.000 1.084 85 R CA -0.480 55.600 56.100 -0.033 0.000 1.163 85 R CB 0.509 30.794 30.300 -0.024 0.000 1.100 85 R HN 0.107 nan 8.270 nan 0.000 0.547 86 L N 0.674 121.877 121.223 -0.033 0.000 2.329 86 L HA 0.371 4.711 4.340 0.000 0.000 0.279 86 L C -0.111 176.732 176.870 -0.044 0.000 1.014 86 L CA -0.210 54.611 54.840 -0.032 0.000 0.814 86 L CB 1.817 43.864 42.059 -0.019 0.000 1.257 86 L HN 0.664 nan 8.230 nan 0.000 0.424 87 S N 2.903 118.574 115.700 -0.047 0.000 2.624 87 S HA 0.756 5.226 4.470 0.000 0.000 0.263 87 S C -0.159 174.409 174.600 -0.054 0.000 1.287 87 S CA -0.671 57.486 58.200 -0.071 0.000 0.990 87 S CB 0.868 64.034 63.200 -0.056 0.000 0.950 87 S HN 0.390 nan 8.310 nan 0.000 0.561 88 L N 0.592 121.764 121.223 -0.086 0.000 2.354 88 L HA 0.623 4.963 4.340 0.000 0.000 0.264 88 L C 0.150 177.105 176.870 0.142 0.000 1.008 88 L CA -0.581 54.275 54.840 0.027 0.000 0.819 88 L CB 2.232 44.314 42.059 0.038 0.000 1.339 88 L HN 0.619 nan 8.230 nan 0.000 0.420 92 G N 3.955 112.838 108.800 0.138 0.000 2.710 92 G HA2 0.183 4.144 3.960 0.000 0.000 0.668 92 G HA3 0.183 4.144 3.960 0.000 0.000 0.668 92 G C -0.322 174.623 174.900 0.074 0.000 1.320 92 G CA -0.343 44.848 45.100 0.152 0.000 0.860 92 G HN 1.241 nan 8.290 nan 0.000 0.538 93 G N -0.245 108.606 108.800 0.084 0.000 2.468 93 G HA2 0.976 4.936 3.960 0.000 0.000 0.315 93 G HA3 0.976 4.936 3.960 0.000 0.000 0.315 93 G C -0.429 174.492 174.900 0.035 0.000 1.203 93 G CA 0.343 45.402 45.100 -0.068 0.000 0.962 93 G HN 1.808 nan 8.290 nan 0.000 0.476 94 F N 0.262 120.065 119.950 -0.245 0.000 2.923 94 F HA 0.737 5.264 4.527 0.000 0.000 0.323 94 F C -0.664 174.957 175.800 -0.299 0.000 1.189 94 F CA -1.868 55.975 58.000 -0.261 0.000 0.930 94 F CB 1.129 39.970 39.000 -0.265 0.000 1.414 94 F HN 0.172 nan 8.300 nan 0.000 0.496 95 R N 0.631 121.104 120.500 -0.045 0.000 2.265 95 R HA 0.154 4.494 4.340 0.000 0.000 0.319 95 R C 0.100 176.426 176.300 0.044 0.000 1.006 95 R CA -0.545 55.497 56.100 -0.097 0.000 0.880 95 R CB 0.721 31.011 30.300 -0.016 0.000 1.077 95 R HN 1.052 nan 8.270 nan 0.000 0.454 96 W N 2.547 123.809 121.300 -0.063 0.000 2.364 96 W HA -0.199 4.462 4.660 0.000 0.000 0.281 96 W C 1.591 178.130 176.519 0.034 0.000 1.219 96 W CA 0.531 57.883 57.345 0.013 0.000 1.220 96 W CB 0.190 29.625 29.460 -0.041 0.000 1.127 96 W HN 0.620 nan 8.180 nan 0.000 0.556 97 N N 0.042 118.892 118.700 0.249 0.000 2.084 97 N HA -0.181 4.559 4.740 0.000 0.000 0.190 97 N C 1.782 177.377 175.510 0.141 0.000 1.030 97 N CA 1.939 55.084 53.050 0.159 0.000 0.849 97 N CB -1.113 37.441 38.487 0.111 0.000 1.012 97 N HN 0.122 nan 8.380 nan 0.000 0.423 98 S N 0.886 116.644 115.700 0.098 0.000 2.528 98 S HA -0.062 4.408 4.470 0.000 0.000 0.244 98 S C 1.685 176.202 174.600 -0.139 0.000 0.982 98 S CA 0.941 59.119 58.200 -0.036 0.000 0.953 98 S CB -0.514 62.537 63.200 -0.248 0.000 0.754 98 S HN 0.294 nan 8.310 nan 0.000 0.529 99 V N -2.505 117.388 119.914 -0.034 0.000 3.380 99 V HA 0.425 4.545 4.120 0.000 0.000 0.307 99 V C 0.218 176.293 176.094 -0.031 0.000 1.434 99 V CA -0.655 61.547 62.300 -0.164 0.000 1.075 99 V CB -0.532 31.030 31.823 -0.434 0.000 0.954 99 V HN 0.354 nan 8.190 nan 0.000 0.444 100 E N 1.447 121.676 120.200 0.049 0.000 2.480 100 E HA 0.364 4.714 4.350 0.000 0.000 0.258 100 E C 1.408 178.013 176.600 0.007 0.000 0.984 100 E CA 1.071 57.494 56.400 0.038 0.000 0.930 100 E CB 0.412 30.141 29.700 0.049 0.000 0.936 100 E HN 0.865 nan 8.360 nan 0.000 0.466 101 G N 3.400 112.201 108.800 0.002 0.000 2.184 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 101 G C 0.244 175.083 174.900 -0.101 0.000 0.975 101 G CA 0.528 45.614 45.100 -0.022 0.000 0.642 101 G HN 0.553 nan 8.290 nan 0.000 0.536 102 E N 0.080 120.235 120.200 -0.074 0.000 2.390 102 E HA 0.539 4.889 4.350 0.000 0.000 0.261 102 E C 0.413 177.031 176.600 0.031 0.000 1.076 102 E CA -0.586 55.743 56.400 -0.117 0.000 0.905 102 E CB 0.097 29.737 29.700 -0.099 0.000 0.984 102 E HN 0.384 nan 8.360 nan 0.000 0.427 103 Y N 1.214 121.576 120.300 0.103 0.000 2.307 103 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 103 Y C 0.568 176.572 175.900 0.173 0.000 1.238 103 Y CA -0.995 57.174 58.100 0.114 0.000 1.280 103 Y CB 0.899 39.408 38.460 0.082 0.000 1.248 103 Y HN 0.539 nan 8.280 nan 0.000 0.508 104 C N -0.020 119.481 119.300 0.334 0.000 3.173 104 C HA 0.672 5.132 4.460 0.000 0.000 0.310 104 C C -1.139 173.951 174.990 0.167 0.000 1.306 104 C CA -0.931 58.248 59.018 0.268 0.000 1.426 104 C CB 1.625 29.551 27.740 0.310 0.000 1.800 104 C HN 0.883 nan 8.230 nan 0.000 0.470 105 E N 0.522 120.790 120.200 0.112 0.000 2.227 105 E HA 0.718 5.068 4.350 0.000 0.000 0.268 105 E C -1.391 175.258 176.600 0.083 0.000 0.907 105 E CA -0.587 55.863 56.400 0.084 0.000 0.786 105 E CB 2.106 31.835 29.700 0.048 0.000 1.191 105 E HN 0.630 nan 8.360 nan 0.000 0.411 106 I N 1.894 122.529 120.570 0.109 0.000 2.389 106 I HA 0.167 4.338 4.170 0.000 0.000 0.288 106 I C -0.195 175.997 176.117 0.126 0.000 0.999 106 I CA -0.334 61.042 61.300 0.126 0.000 1.129 106 I CB 1.695 39.786 38.000 0.151 0.000 1.288 106 I HN 0.387 nan 8.210 nan 0.000 0.444 107 E N 5.015 125.284 120.200 0.115 0.000 2.134 107 E HA 0.381 4.731 4.350 0.000 0.000 0.278 107 E C -0.778 175.894 176.600 0.119 0.000 0.959 107 E CA -0.501 55.954 56.400 0.092 0.000 0.783 107 E CB 1.007 30.749 29.700 0.070 0.000 1.095 107 E HN 0.570 nan 8.360 nan 0.000 0.399 108 T N 2.987 117.603 114.554 0.104 0.000 2.918 108 T HA 0.005 4.355 4.350 0.000 0.000 0.302 108 T C 1.378 176.127 174.700 0.081 0.000 1.045 108 T CA -0.230 61.933 62.100 0.106 0.000 1.114 108 T CB 1.196 70.134 68.868 0.116 0.000 0.965 108 T HN 0.549 nan 8.240 nan 0.000 0.540 109 S N 2.123 117.871 115.700 0.080 0.000 2.389 109 S HA -0.177 4.293 4.470 0.000 0.000 0.231 109 S C 2.066 176.693 174.600 0.046 0.000 1.052 109 S CA 1.826 60.066 58.200 0.066 0.000 1.053 109 S CB -0.376 62.857 63.200 0.056 0.000 0.886 109 S HN 0.901 nan 8.310 nan 0.000 0.456 110 S N 0.159 115.884 115.700 0.041 0.000 2.671 110 S HA 0.448 4.918 4.470 0.000 0.000 0.220 110 S C 1.378 175.983 174.600 0.008 0.000 0.951 110 S CA 0.419 58.633 58.200 0.024 0.000 0.932 110 S CB -0.026 63.189 63.200 0.026 0.000 0.777 110 S HN 0.835 nan 8.310 nan 0.000 0.508 111 G N 1.122 109.927 108.800 0.008 0.000 2.184 111 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 111 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 111 G C 0.025 174.897 174.900 -0.046 0.000 0.975 111 G CA 0.327 45.419 45.100 -0.013 0.000 0.642 111 G HN 0.590 nan 8.290 nan 0.000 0.536 112 K N 0.639 121.004 120.400 -0.059 0.000 2.237 112 K HA 0.476 4.796 4.320 0.000 0.000 0.270 112 K C -0.160 176.302 176.600 -0.230 0.000 1.015 112 K CA 0.122 56.308 56.287 -0.168 0.000 0.949 112 K CB 0.470 32.849 32.500 -0.202 0.000 0.976 112 K HN 0.090 nan 8.250 nan 0.000 0.472 113 T N 2.539 116.870 114.554 -0.372 0.000 2.855 113 T HA 0.492 4.842 4.350 0.000 0.000 0.281 113 T C -1.480 172.906 174.700 -0.523 0.000 1.007 113 T CA -0.376 61.555 62.100 -0.282 0.000 1.009 113 T CB 0.384 69.155 68.868 -0.161 0.000 0.983 113 T HN 0.348 nan 8.240 nan 0.000 0.455 114 Y N 0.526 120.828 120.300 0.003 0.000 2.504 114 Y HA 0.451 5.001 4.550 0.000 0.000 0.344 114 Y C 0.800 176.701 175.900 0.002 0.000 1.023 114 Y CA -1.226 56.871 58.100 -0.005 0.000 1.020 114 Y CB 1.693 40.147 38.460 -0.010 0.000 1.282 114 Y HN 0.666 nan 8.280 nan 0.000 0.454 115 T N -0.800 113.842 114.554 0.146 0.000 2.874 115 T HA 0.906 5.256 4.350 0.000 0.000 0.281 115 T C 0.262 175.008 174.700 0.076 0.000 0.994 115 T CA -0.052 62.096 62.100 0.081 0.000 1.015 115 T CB 1.663 70.539 68.868 0.013 0.000 1.028 115 T HN 1.073 nan 8.240 nan 0.000 0.523 116 G N -0.692 108.152 108.800 0.072 0.000 2.488 116 G HA2 0.554 4.514 3.960 0.000 0.000 0.301 116 G HA3 0.554 4.514 3.960 0.000 0.000 0.301 116 G C -0.987 173.996 174.900 0.138 0.000 1.339 116 G CA -0.163 44.980 45.100 0.072 0.000 0.803 116 G HN 1.098 nan 8.290 nan 0.000 0.482 117 T N -1.525 113.117 114.554 0.146 0.000 2.883 117 T HA 0.701 5.051 4.350 0.000 0.000 0.301 117 T C -1.327 173.461 174.700 0.147 0.000 1.158 117 T CA -0.559 61.675 62.100 0.223 0.000 1.007 117 T CB 1.524 70.584 68.868 0.321 0.000 1.186 117 T HN 0.602 nan 8.240 nan 0.000 0.499 118 I N 3.295 123.948 120.570 0.140 0.000 2.377 118 I HA 0.728 4.899 4.170 0.000 0.000 0.293 118 I C -0.379 175.761 176.117 0.037 0.000 0.987 118 I CA -0.662 60.687 61.300 0.082 0.000 1.185 118 I CB 1.744 39.812 38.000 0.113 0.000 1.341 118 I HN 0.633 nan 8.210 nan 0.000 0.455 142 E N 0.704 120.766 120.200 -0.231 0.000 2.446 142 E HA 0.889 5.239 4.350 0.000 0.000 0.276 142 E C -1.877 174.685 176.600 -0.064 0.000 0.969 142 E CA -0.882 55.438 56.400 -0.134 0.000 0.800 142 E CB 2.787 32.434 29.700 -0.089 0.000 1.341 142 E HN 0.571 nan 8.360 nan 0.000 0.460 143 V N 1.566 121.464 119.914 -0.026 0.000 2.384 143 V HA 0.384 4.505 4.120 0.000 0.000 0.287 143 V C -0.057 176.040 176.094 0.005 0.000 1.020 143 V CA -0.825 61.486 62.300 0.017 0.000 0.850 143 V CB 1.329 33.176 31.823 0.040 0.000 0.987 143 V HN 0.613 nan 8.190 nan 0.000 0.436 144 R N 5.993 126.503 120.500 0.017 0.000 2.196 144 R HA 0.367 4.707 4.340 0.000 0.000 0.340 144 R C -0.701 175.598 176.300 -0.002 0.000 1.043 144 R CA -0.526 55.574 56.100 0.001 0.000 0.883 144 R CB 0.484 30.792 30.300 0.013 0.000 1.078 144 R HN 0.580 nan 8.270 nan 0.000 0.462 145 I N 3.673 124.220 120.570 -0.038 0.000 2.575 145 I HA 0.033 4.203 4.170 0.000 0.000 0.285 145 I C 0.512 176.589 176.117 -0.066 0.000 1.085 145 I CA -0.034 61.235 61.300 -0.053 0.000 1.403 145 I CB 0.824 38.755 38.000 -0.116 0.000 1.409 145 I HN 0.493 nan 8.210 nan 0.000 0.557 146 D N 4.836 125.211 120.400 -0.040 0.000 3.038 146 D HA 0.215 4.855 4.640 0.000 0.000 0.243 146 D C 0.167 176.436 176.300 -0.052 0.000 1.245 146 D CA 0.402 54.375 54.000 -0.045 0.000 0.871 146 D CB 0.264 41.043 40.800 -0.036 0.000 1.089 146 D HN 0.488 nan 8.370 nan 0.000 0.464 147 E N -0.197 119.936 120.200 -0.110 0.000 2.314 147 E HA 0.232 4.582 4.350 0.000 0.000 0.272 147 E C -0.445 176.015 176.600 -0.232 0.000 0.884 147 E CA -0.688 55.626 56.400 -0.143 0.000 0.753 147 E CB 1.612 31.195 29.700 -0.196 0.000 1.213 147 E HN -0.172 nan 8.360 nan 0.000 0.432 148 R N 2.108 122.469 120.500 -0.231 0.000 3.641 148 R HA 0.142 4.483 4.340 0.000 0.000 0.189 148 R C -0.559 175.393 176.300 -0.580 0.000 1.706 148 R CA 0.051 55.922 56.100 -0.382 0.000 1.311 148 R CB -0.910 29.293 30.300 -0.163 0.000 1.330 148 R HN 0.244 nan 8.270 nan 0.000 0.727 149 V N -0.759 118.718 119.914 -0.728 0.000 2.525 149 V HA 0.424 4.544 4.120 0.000 0.000 0.299 149 V C -0.185 175.553 176.094 -0.593 0.000 1.034 149 V CA -0.857 61.111 62.300 -0.554 0.000 0.863 149 V CB 1.247 32.892 31.823 -0.296 0.000 0.999 149 V HN 0.323 nan 8.190 nan 0.000 0.423 150 F N 2.695 122.626 119.950 -0.032 0.000 2.668 150 F HA 0.558 5.085 4.527 0.000 0.000 0.301 150 F C 1.059 176.844 175.800 -0.025 0.000 1.106 150 F CA 0.221 58.205 58.000 -0.026 0.000 1.289 150 F CB 0.585 39.573 39.000 -0.020 0.000 1.006 150 F HN 0.778 nan 8.300 nan 0.000 0.535 151 S N -1.234 114.521 115.700 0.091 0.000 2.615 151 S HA 0.725 5.195 4.470 0.000 0.000 0.269 151 S C 0.566 175.171 174.600 0.007 0.000 1.161 151 S CA -0.396 57.836 58.200 0.054 0.000 0.817 151 S CB 1.251 64.489 63.200 0.064 0.000 1.131 151 S HN -0.021 nan 8.310 nan 0.000 0.467 152 A N 1.031 123.853 122.820 0.004 0.000 1.883 152 A HA -0.065 4.255 4.320 0.000 0.000 0.217 152 A C 1.553 179.129 177.584 -0.013 0.000 1.186 152 A CA 2.279 54.310 52.037 -0.010 0.000 0.624 152 A CB -1.416 17.580 19.000 -0.006 0.000 0.822 152 A HN 0.853 nan 8.150 nan 0.000 0.444 153 D N -0.221 120.177 120.400 -0.003 0.000 2.097 153 D HA -0.135 4.505 4.640 0.000 0.000 0.195 153 D C 1.880 178.172 176.300 -0.013 0.000 0.989 153 D CA 1.542 55.540 54.000 -0.004 0.000 0.827 153 D CB -0.492 40.311 40.800 0.005 0.000 0.966 153 D HN 0.657 nan 8.370 nan 0.000 0.456 154 E N -0.012 120.181 120.200 -0.012 0.000 2.153 154 E HA -0.111 4.239 4.350 0.000 0.000 0.194 154 E C 2.099 178.655 176.600 -0.073 0.000 0.988 154 E CA 0.560 56.941 56.400 -0.030 0.000 0.811 154 E CB 0.162 29.851 29.700 -0.018 0.000 0.746 154 E HN 0.105 nan 8.360 nan 0.000 0.466 155 V N 0.737 120.602 119.914 -0.081 0.000 2.591 155 V HA -0.165 3.956 4.120 0.000 0.000 0.249 155 V C 2.094 178.133 176.094 -0.091 0.000 1.053 155 V CA 1.371 63.601 62.300 -0.116 0.000 1.068 155 V CB -0.336 31.426 31.823 -0.101 0.000 0.689 155 V HN 0.164 nan 8.190 nan 0.000 0.462 156 R N -0.294 120.175 120.500 -0.051 0.000 2.115 156 R HA -0.089 4.251 4.340 0.000 0.000 0.226 156 R C 2.299 178.587 176.300 -0.021 0.000 1.100 156 R CA 0.823 56.906 56.100 -0.029 0.000 0.980 156 R CB -0.196 30.096 30.300 -0.014 0.000 0.875 156 R HN 0.419 nan 8.270 nan 0.000 0.445 157 E N 0.693 120.877 120.200 -0.026 0.000 2.204 157 E HA -0.150 4.200 4.350 0.000 0.000 0.195 157 E C 1.633 178.227 176.600 -0.009 0.000 0.990 157 E CA 0.803 57.196 56.400 -0.012 0.000 0.821 157 E CB 0.134 29.827 29.700 -0.013 0.000 0.750 157 E HN 0.120 nan 8.360 nan 0.000 0.477 158 L N -0.603 120.584 121.223 -0.060 0.000 2.362 158 L HA -0.036 4.304 4.340 0.000 0.000 0.219 158 L C 1.807 178.725 176.870 0.080 0.000 1.134 158 L CA 1.691 56.477 54.840 -0.089 0.000 0.807 158 L CB -0.328 41.483 42.059 -0.414 0.000 0.927 158 L HN 0.323 nan 8.230 nan 0.000 0.447 159 G N -1.835 107.000 108.800 0.059 0.000 2.213 159 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 159 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 159 G C 0.424 175.380 174.900 0.093 0.000 0.992 159 G CA -0.044 45.122 45.100 0.109 0.000 0.632 159 G HN 0.096 nan 8.290 nan 0.000 0.511 160 I N 1.232 121.828 120.570 0.042 0.000 2.634 160 I HA 0.662 4.832 4.170 0.000 0.000 0.284 160 I C 0.474 176.596 176.117 0.008 0.000 1.124 160 I CA -0.073 61.242 61.300 0.025 0.000 1.417 160 I CB 1.151 39.126 38.000 -0.041 0.000 1.396 160 I HN 0.352 nan 8.210 nan 0.000 0.571 161 E N 4.076 124.285 120.200 0.015 0.000 2.392 161 E HA 0.383 4.733 4.350 0.000 0.000 0.279 161 E C -1.423 175.174 176.600 -0.006 0.000 0.964 161 E CA -0.669 55.733 56.400 0.004 0.000 0.777 161 E CB 1.858 31.566 29.700 0.013 0.000 1.249 161 E HN 0.193 nan 8.360 nan 0.000 0.449 162 V N 3.158 123.063 119.914 -0.015 0.000 2.720 162 V HA 0.315 4.436 4.120 0.000 0.000 0.307 162 V C 1.567 177.635 176.094 -0.042 0.000 1.071 162 V CA 2.302 64.585 62.300 -0.028 0.000 1.199 162 V CB 0.482 32.290 31.823 -0.024 0.000 0.900 162 V HN 1.009 nan 8.190 nan 0.000 0.494 163 G N 3.625 112.374 108.800 -0.084 0.000 2.218 163 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 163 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 163 G C -0.115 174.659 174.900 -0.209 0.000 0.994 163 G CA -0.056 44.959 45.100 -0.141 0.000 0.637 163 G HN 0.672 nan 8.290 nan 0.000 0.505 164 D N 0.706 121.043 120.400 -0.105 0.000 2.389 164 D HA 0.476 5.116 4.640 0.000 0.000 0.247 164 D C 0.421 176.668 176.300 -0.089 0.000 1.128 164 D CA 0.143 54.126 54.000 -0.027 0.000 0.884 164 D CB 0.377 41.204 40.800 0.045 0.000 1.194 164 D HN 0.121 nan 8.370 nan 0.000 0.441 165 F N 0.785 120.743 119.950 0.014 0.000 2.399 165 F HA 0.253 4.780 4.527 0.000 0.000 0.342 165 F C 0.669 176.459 175.800 -0.018 0.000 1.106 165 F CA -0.371 57.626 58.000 -0.004 0.000 1.196 165 F CB 0.883 39.871 39.000 -0.020 0.000 1.163 165 F HN -0.068 nan 8.300 nan 0.000 0.547 166 V N 2.597 122.585 119.914 0.124 0.000 2.540 166 V HA 0.528 4.648 4.120 0.000 0.000 0.302 166 V C -0.543 175.461 176.094 -0.150 0.000 1.035 166 V CA -0.732 61.581 62.300 0.021 0.000 0.873 166 V CB 1.927 33.777 31.823 0.044 0.000 0.992 166 V HN 0.826 nan 8.190 nan 0.000 0.428 167 S N 4.061 119.659 115.700 -0.169 0.000 2.566 167 S HA 0.810 5.280 4.470 0.000 0.000 0.298 167 S C -0.996 173.464 174.600 -0.232 0.000 1.083 167 S CA -0.663 57.355 58.200 -0.302 0.000 0.978 167 S CB 1.579 64.704 63.200 -0.126 0.000 1.073 167 S HN 0.335 nan 8.310 nan 0.000 0.491 168 F N 0.873 120.925 119.950 0.171 0.000 2.420 168 F HA 0.344 4.872 4.527 0.000 0.000 0.342 168 F C 0.281 176.164 175.800 0.138 0.000 1.113 168 F CA -0.991 57.083 58.000 0.124 0.000 1.059 168 F CB 0.935 39.936 39.000 0.003 0.000 1.128 168 F HN 0.462 nan 8.300 nan 0.000 0.475 169 D N 5.399 125.976 120.400 0.296 0.000 2.434 169 D HA 0.037 4.678 4.640 0.000 0.000 0.252 169 D C -1.332 175.065 176.300 0.162 0.000 1.185 169 D CA -1.335 52.789 54.000 0.207 0.000 0.886 169 D CB 0.943 41.878 40.800 0.225 0.000 1.148 169 D HN 0.259 nan 8.370 nan 0.000 0.483 170 P HA -0.034 nan 4.420 nan 0.000 0.241 170 P C -0.157 177.178 177.300 0.058 0.000 1.191 170 P CA 0.086 63.270 63.100 0.139 0.000 0.771 170 P CB 0.388 32.243 31.700 0.259 0.000 0.929 171 R N -0.683 119.854 120.500 0.061 0.000 3.266 171 R HA -0.137 4.203 4.340 0.000 0.000 0.245 171 R C 0.370 176.691 176.300 0.034 0.000 0.941 171 R CA 0.001 56.126 56.100 0.043 0.000 0.638 171 R CB -2.382 27.933 30.300 0.025 0.000 1.019 171 R HN 0.187 nan 8.270 nan 0.000 0.462 172 V N 0.601 120.537 119.914 0.037 0.000 2.740 172 V HA 0.078 4.199 4.120 0.000 0.000 0.303 172 V C 0.387 176.496 176.094 0.024 0.000 1.054 172 V CA 0.651 62.968 62.300 0.028 0.000 1.106 172 V CB 1.394 33.229 31.823 0.020 0.000 0.957 172 V HN 0.444 nan 8.190 nan 0.000 0.486 173 Q N 5.165 124.980 119.800 0.025 0.000 2.313 173 Q HA 0.459 4.799 4.340 0.000 0.000 0.255 173 Q C -1.579 174.442 176.000 0.036 0.000 0.944 173 Q CA -0.496 55.324 55.803 0.028 0.000 0.881 173 Q CB 1.868 30.622 28.738 0.027 0.000 1.375 173 Q HN 0.797 nan 8.270 nan 0.000 0.422 174 I N 3.466 124.054 120.570 0.031 0.000 2.330 174 I HA 0.287 4.457 4.170 0.000 0.000 0.289 174 I C 0.463 176.607 176.117 0.044 0.000 1.001 174 I CA -0.463 60.856 61.300 0.032 0.000 1.193 174 I CB 1.600 39.605 38.000 0.009 0.000 1.345 174 I HN 0.595 nan 8.210 nan 0.000 0.461 175 T N 1.027 115.628 114.554 0.078 0.000 2.922 175 T HA 0.267 4.617 4.350 0.000 0.000 0.285 175 T C 0.910 175.652 174.700 0.069 0.000 1.005 175 T CA -0.641 61.515 62.100 0.094 0.000 1.061 175 T CB 2.020 70.990 68.868 0.171 0.000 1.007 175 T HN 0.449 nan 8.240 nan 0.000 0.502 176 E N 1.531 121.767 120.200 0.059 0.000 2.070 176 E HA -0.146 4.205 4.350 0.000 0.000 0.197 176 E C 2.335 178.966 176.600 0.052 0.000 1.004 176 E CA 2.074 58.499 56.400 0.042 0.000 0.805 176 E CB -0.742 28.982 29.700 0.039 0.000 0.744 176 E HN 0.895 nan 8.360 nan 0.000 0.451 177 S N -1.105 114.656 115.700 0.103 0.000 2.559 177 S HA -0.060 4.410 4.470 0.000 0.000 0.250 177 S C 1.633 176.285 174.600 0.085 0.000 0.977 177 S CA 0.940 59.221 58.200 0.135 0.000 0.958 177 S CB -0.462 62.889 63.200 0.252 0.000 0.751 177 S HN 0.459 nan 8.310 nan 0.000 0.534 178 G N -0.935 107.854 108.800 -0.017 0.000 2.176 178 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 178 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 178 G C -0.143 174.492 174.900 -0.442 0.000 0.986 178 G CA 0.021 44.949 45.100 -0.287 0.000 0.643 178 G HN 0.581 nan 8.290 nan 0.000 0.522 179 Y N -0.428 119.886 120.300 0.024 0.000 2.320 179 Y HA 0.680 5.230 4.550 0.000 0.000 0.324 179 Y C 0.742 176.626 175.900 -0.026 0.000 1.190 179 Y CA -0.737 57.383 58.100 0.032 0.000 1.215 179 Y CB 1.329 39.851 38.460 0.102 0.000 1.221 179 Y HN 0.207 nan 8.280 nan 0.000 0.486 180 I N 4.138 124.777 120.570 0.116 0.000 2.362 180 I HA 0.347 4.517 4.170 0.000 0.000 0.289 180 I C -1.247 174.915 176.117 0.075 0.000 0.994 180 I CA -0.679 60.661 61.300 0.066 0.000 1.158 180 I CB 0.462 38.470 38.000 0.013 0.000 1.315 180 I HN 0.648 nan 8.210 nan 0.000 0.451 181 K N 5.408 125.844 120.400 0.059 0.000 2.502 181 K HA 0.803 5.123 4.320 0.000 0.000 0.254 181 K C -0.738 175.879 176.600 0.029 0.000 0.947 181 K CA -0.604 55.706 56.287 0.039 0.000 0.834 181 K CB 1.738 34.252 32.500 0.023 0.000 1.112 181 K HN 0.501 nan 8.250 nan 0.000 0.427 182 S N 1.382 117.096 115.700 0.022 0.000 2.791 182 S HA 0.065 4.535 4.470 0.000 0.000 0.261 182 S C -0.464 174.123 174.600 -0.023 0.000 0.684 182 S CA -0.502 57.705 58.200 0.012 0.000 1.126 182 S CB 0.402 63.623 63.200 0.035 0.000 1.400 182 S HN 0.838 nan 8.310 nan 0.000 0.522 183 R N 0.932 121.374 120.500 -0.096 0.000 4.010 183 R HA -0.166 4.175 4.340 0.000 0.000 0.409 183 R C 0.409 176.410 176.300 -0.500 0.000 1.120 183 R CA 2.553 58.479 56.100 -0.290 0.000 1.244 183 R CB -2.316 27.834 30.300 -0.251 0.000 1.799 183 R HN 0.865 nan 8.270 nan 0.000 0.559 184 H N -1.668 117.360 119.070 -0.070 0.000 2.039 184 H HA 0.256 4.812 4.556 0.000 0.000 0.141 184 H C 1.265 176.547 175.328 -0.077 0.000 1.103 184 H CA 0.442 56.444 56.048 -0.076 0.000 1.115 184 H CB -0.280 29.444 29.762 -0.064 0.000 0.802 184 H HN 0.017 nan 8.280 nan 0.000 0.282 185 L N 2.289 123.553 121.223 0.067 0.000 4.244 185 L HA -0.335 4.005 4.340 0.000 0.000 0.449 185 L C 1.123 177.977 176.870 -0.026 0.000 1.095 185 L CA 0.828 55.671 54.840 0.005 0.000 0.983 185 L CB -1.119 40.936 42.059 -0.006 0.000 1.840 185 L HN 0.454 nan 8.230 nan 0.000 1.085 186 D N 1.049 121.437 120.400 -0.020 0.000 2.643 186 D HA -0.277 4.363 4.640 0.000 0.000 0.355 186 D C 1.080 177.333 176.300 -0.078 0.000 1.291 186 D CA 2.567 56.542 54.000 -0.040 0.000 1.222 186 D CB 0.029 40.794 40.800 -0.059 0.000 1.728 186 D HN 0.444 nan 8.370 nan 0.000 0.579 187 D N 0.074 120.335 120.400 -0.232 0.000 2.379 187 D HA -0.047 4.593 4.640 0.000 0.000 0.243 187 D C 1.399 177.572 176.300 -0.212 0.000 1.088 187 D CA 0.360 54.200 54.000 -0.267 0.000 0.925 187 D CB -0.146 40.374 40.800 -0.467 0.000 0.888 187 D HN 0.186 nan 8.370 nan 0.000 0.529 188 K N -0.943 119.350 120.400 -0.178 0.000 2.362 188 K HA -0.050 4.271 4.320 0.000 0.000 0.200 188 K C 1.878 178.428 176.600 -0.085 0.000 1.046 188 K CA 0.184 56.389 56.287 -0.137 0.000 0.952 188 K CB 0.278 32.693 32.500 -0.140 0.000 0.753 188 K HN 0.041 nan 8.250 nan 0.000 0.466 189 V N 0.636 120.513 119.914 -0.063 0.000 2.287 189 V HA -0.286 3.834 4.120 0.000 0.000 0.248 189 V C 1.929 178.015 176.094 -0.014 0.000 1.053 189 V CA 2.080 64.361 62.300 -0.032 0.000 1.027 189 V CB -0.350 31.462 31.823 -0.019 0.000 0.646 189 V HN 0.285 nan 8.190 nan 0.000 0.447 190 S N -0.413 115.280 115.700 -0.012 0.000 2.387 190 S HA -0.124 4.346 4.470 0.000 0.000 0.226 190 S C 2.019 176.634 174.600 0.025 0.000 1.026 190 S CA 1.198 59.412 58.200 0.023 0.000 0.972 190 S CB -0.131 63.092 63.200 0.037 0.000 0.814 190 S HN 0.371 nan 8.310 nan 0.000 0.477 191 V N 2.245 122.151 119.914 -0.013 0.000 2.324 191 V HA -0.264 3.856 4.120 0.000 0.000 0.250 191 V C 2.682 178.775 176.094 -0.001 0.000 1.060 191 V CA 1.880 64.174 62.300 -0.011 0.000 1.042 191 V CB -1.184 30.605 31.823 -0.056 0.000 0.650 191 V HN 0.568 nan 8.190 nan 0.000 0.450 192 A N -0.507 122.305 122.820 -0.014 0.000 1.930 192 A HA -0.128 4.193 4.320 0.000 0.000 0.217 192 A C 2.157 179.769 177.584 0.046 0.000 1.175 192 A CA 1.647 53.683 52.037 -0.002 0.000 0.627 192 A CB -0.483 18.509 19.000 -0.015 0.000 0.815 192 A HN 0.483 nan 8.150 nan 0.000 0.443 193 I N -0.007 120.594 120.570 0.050 0.000 2.091 193 I HA -0.314 3.857 4.170 0.000 0.000 0.239 193 I C 2.417 178.590 176.117 0.093 0.000 1.061 193 I CA 1.514 62.860 61.300 0.077 0.000 1.317 193 I CB -0.353 37.697 38.000 0.083 0.000 1.031 193 I HN 0.304 nan 8.210 nan 0.000 0.401 194 L N -0.492 120.793 121.223 0.103 0.000 2.081 194 L HA -0.259 4.081 4.340 0.000 0.000 0.212 194 L C 2.506 179.381 176.870 0.007 0.000 1.080 194 L CA 0.956 55.861 54.840 0.108 0.000 0.754 194 L CB -0.623 41.550 42.059 0.191 0.000 0.893 194 L HN 0.298 nan 8.230 nan 0.000 0.433 195 L N -0.289 120.977 121.223 0.071 0.000 2.093 195 L HA -0.162 4.178 4.340 0.000 0.000 0.208 195 L C 2.587 179.603 176.870 0.244 0.000 1.085 195 L CA 1.660 56.608 54.840 0.179 0.000 0.755 195 L CB -0.922 41.242 42.059 0.176 0.000 0.904 195 L HN 0.157 nan 8.230 nan 0.000 0.435 196 K N -0.815 119.677 120.400 0.154 0.000 2.062 196 K HA -0.074 4.246 4.320 0.000 0.000 0.205 196 K C 2.032 178.642 176.600 0.017 0.000 1.051 196 K CA 0.711 57.063 56.287 0.109 0.000 0.941 196 K CB -0.817 31.743 32.500 0.100 0.000 0.719 196 K HN 0.146 nan 8.250 nan 0.000 0.440 197 L N 1.732 122.971 121.223 0.027 0.000 2.013 197 L HA -0.156 4.184 4.340 0.000 0.000 0.212 197 L C 2.084 178.905 176.870 -0.082 0.000 1.073 197 L CA 1.506 56.361 54.840 0.025 0.000 0.753 197 L CB -0.541 41.575 42.059 0.095 0.000 0.890 197 L HN 0.085 nan 8.230 nan 0.000 0.432 198 I N -0.604 119.842 120.570 -0.207 0.000 2.127 198 I HA -0.325 3.845 4.170 0.000 0.000 0.241 198 I C 2.484 178.448 176.117 -0.255 0.000 1.075 198 I CA 1.569 62.708 61.300 -0.269 0.000 1.334 198 I CB -0.366 37.507 38.000 -0.211 0.000 1.040 198 I HN 0.240 nan 8.210 nan 0.000 0.405 199 K N 1.047 121.205 120.400 -0.405 0.000 2.147 199 K HA -0.181 4.139 4.320 0.000 0.000 0.205 199 K C 2.146 178.512 176.600 -0.391 0.000 1.049 199 K CA 1.395 57.237 56.287 -0.741 0.000 0.936 199 K CB -0.277 31.680 32.500 -0.906 0.000 0.722 199 K HN 0.116 nan 8.250 nan 0.000 0.446 200 R N -0.020 120.350 120.500 -0.217 0.000 2.066 200 R HA -0.025 4.315 4.340 0.000 0.000 0.232 200 R C 2.173 178.427 176.300 -0.077 0.000 1.131 200 R CA 1.415 57.433 56.100 -0.136 0.000 0.955 200 R CB -0.343 29.910 30.300 -0.080 0.000 0.851 200 R HN 0.195 nan 8.270 nan 0.000 0.432 201 L N 0.625 121.832 121.223 -0.027 0.000 2.081 201 L HA -0.259 4.081 4.340 0.000 0.000 0.212 201 L C 2.812 179.643 176.870 -0.065 0.000 1.080 201 L CA 1.659 56.496 54.840 -0.004 0.000 0.754 201 L CB -0.521 41.536 42.059 -0.003 0.000 0.893 201 L HN 0.418 nan 8.230 nan 0.000 0.433 202 Q N -0.241 119.474 119.800 -0.141 0.000 2.123 202 Q HA -0.165 4.175 4.340 0.000 0.000 0.196 202 Q C 1.639 177.546 176.000 -0.155 0.000 0.958 202 Q CA 1.252 56.960 55.803 -0.159 0.000 0.841 202 Q CB 0.223 28.812 28.738 -0.247 0.000 0.915 202 Q HN 0.451 nan 8.270 nan 0.000 0.455 203 D N 0.834 121.122 120.400 -0.185 0.000 2.123 203 D HA -0.121 4.519 4.640 0.000 0.000 0.200 203 D C 1.025 177.262 176.300 -0.106 0.000 0.976 203 D CA 1.081 54.987 54.000 -0.156 0.000 0.831 203 D CB 0.012 40.708 40.800 -0.174 0.000 0.974 203 D HN 0.381 nan 8.370 nan 0.000 0.469 204 E N 0.390 120.538 120.200 -0.086 0.000 2.502 204 E HA -0.033 4.318 4.350 0.000 0.000 0.194 204 E C -0.091 176.488 176.600 -0.036 0.000 1.062 204 E CA -0.191 56.176 56.400 -0.055 0.000 0.867 204 E CB -0.161 29.519 29.700 -0.034 0.000 0.888 204 E HN 0.093 nan 8.360 nan 0.000 0.510 205 N N 0.623 119.295 118.700 -0.046 0.000 2.714 205 N HA -0.173 4.567 4.740 0.000 0.000 0.253 205 N C -1.285 174.211 175.510 -0.024 0.000 1.024 205 N CA 0.251 53.278 53.050 -0.038 0.000 0.726 205 N CB -1.165 37.299 38.487 -0.039 0.000 0.908 205 N HN -0.082 nan 8.380 nan 0.000 0.542 206 V N 0.429 120.335 119.914 -0.014 0.000 2.539 206 V HA 0.580 4.701 4.120 0.000 0.000 0.292 206 V C 1.069 177.145 176.094 -0.029 0.000 1.045 206 V CA -0.054 62.243 62.300 -0.004 0.000 0.945 206 V CB 1.633 33.475 31.823 0.031 0.000 0.993 206 V HN 0.499 nan 8.190 nan 0.000 0.464 207 T N 3.663 118.190 114.554 -0.045 0.000 2.797 207 T HA 0.632 4.982 4.350 0.000 0.000 0.279 207 T C -0.553 174.090 174.700 -0.094 0.000 0.991 207 T CA -0.609 61.454 62.100 -0.063 0.000 0.979 207 T CB 0.793 69.623 68.868 -0.063 0.000 0.943 207 T HN 0.414 nan 8.240 nan 0.000 0.444 208 L N 5.874 127.038 121.223 -0.098 0.000 2.397 208 L HA 0.307 4.647 4.340 0.000 0.000 0.271 208 L C -0.936 175.817 176.870 -0.196 0.000 1.148 208 L CA -2.116 52.647 54.840 -0.128 0.000 0.825 208 L CB 1.371 43.378 42.059 -0.087 0.000 1.117 208 L HN 0.609 nan 8.230 nan 0.000 0.456 209 P HA -0.072 nan 4.420 nan 0.000 0.225 209 P C -0.677 176.116 177.300 -0.844 0.000 1.156 209 P CA 1.178 63.964 63.100 -0.524 0.000 0.787 209 P CB 0.213 31.573 31.700 -0.566 0.000 0.802 210 Y N -1.804 118.429 120.300 -0.113 0.000 2.570 210 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 210 Y C 0.858 176.656 175.900 -0.169 0.000 1.014 210 Y CA -1.129 56.908 58.100 -0.105 0.000 1.063 210 Y CB 0.491 38.898 38.460 -0.088 0.000 1.272 210 Y HN -0.467 nan 8.280 nan 0.000 0.477 211 T N 2.230 116.746 114.554 -0.063 0.000 2.867 211 T HA 0.224 4.575 4.350 0.000 0.000 0.297 211 T C -0.327 174.092 174.700 -0.467 0.000 0.989 211 T CA 0.380 62.255 62.100 -0.375 0.000 1.159 211 T CB -0.162 68.260 68.868 -0.742 0.000 0.928 211 T HN 0.562 nan 8.240 nan 0.000 0.538 212 T N 4.117 118.379 114.554 -0.486 0.000 2.879 212 T HA 0.370 4.721 4.350 0.000 0.000 0.290 212 T C -0.717 173.597 174.700 -0.645 0.000 0.993 212 T CA -0.734 61.059 62.100 -0.512 0.000 0.975 212 T CB 0.772 69.423 68.868 -0.361 0.000 0.981 212 T HN 0.580 nan 8.240 nan 0.000 0.439 213 H N 1.127 119.992 119.070 -0.341 0.000 2.463 213 H HA 0.561 5.117 4.556 0.000 0.000 0.332 213 H C -0.933 174.137 175.328 -0.430 0.000 1.127 213 H CA -0.634 55.279 56.048 -0.225 0.000 1.238 213 H CB 0.900 30.595 29.762 -0.112 0.000 1.478 213 H HN 0.460 nan 8.280 nan 0.000 0.499 214 F N 2.695 122.707 119.950 0.104 0.000 2.403 214 F HA 0.186 4.713 4.527 0.000 0.000 0.355 214 F C -0.680 175.148 175.800 0.047 0.000 1.119 214 F CA -0.916 57.119 58.000 0.059 0.000 1.007 214 F CB 1.076 40.117 39.000 0.068 0.000 1.194 214 F HN 0.283 nan 8.300 nan 0.000 0.443 215 L N 6.045 127.340 121.223 0.120 0.000 2.255 215 L HA 0.499 4.839 4.340 0.000 0.000 0.289 215 L C -0.642 176.280 176.870 0.086 0.000 1.046 215 L CA -0.675 54.206 54.840 0.069 0.000 0.816 215 L CB 0.148 42.195 42.059 -0.019 0.000 1.197 215 L HN 0.334 nan 8.230 nan 0.000 0.427 216 I N 4.501 125.124 120.570 0.089 0.000 2.260 216 I HA 0.152 4.323 4.170 0.000 0.000 0.297 216 I C 0.838 176.995 176.117 0.067 0.000 1.143 216 I CA 0.101 61.446 61.300 0.074 0.000 1.271 216 I CB -0.204 37.828 38.000 0.053 0.000 1.461 216 I HN 0.704 nan 8.210 nan 0.000 0.530 217 S N 5.309 121.065 115.700 0.092 0.000 2.580 217 S HA 0.196 4.667 4.470 0.000 0.000 0.274 217 S C 0.934 175.595 174.600 0.101 0.000 1.329 217 S CA -0.404 57.854 58.200 0.096 0.000 1.036 217 S CB 0.408 63.679 63.200 0.119 0.000 0.919 217 S HN 0.786 nan 8.310 nan 0.000 0.515 218 N N 1.903 120.646 118.700 0.071 0.000 2.200 218 N HA 0.124 4.864 4.740 0.000 0.000 0.224 218 N C 0.412 175.958 175.510 0.059 0.000 1.179 218 N CA -0.396 52.688 53.050 0.058 0.000 0.877 218 N CB 0.035 38.534 38.487 0.020 0.000 1.072 218 N HN 0.667 nan 8.380 nan 0.000 0.519 219 N N 0.407 119.141 118.700 0.056 0.000 2.116 219 N HA -0.037 4.704 4.740 0.000 0.000 0.230 219 N C -0.110 175.394 175.510 -0.010 0.000 1.326 219 N CA -0.094 52.977 53.050 0.036 0.000 0.867 219 N CB 0.381 38.892 38.487 0.039 0.000 1.174 219 N HN 0.111 nan 8.380 nan 0.000 0.506 230 I N -0.862 119.648 120.570 -0.100 0.000 2.460 230 I HA 0.849 5.019 4.170 0.000 0.000 0.298 230 I C -2.505 173.603 176.117 -0.016 0.000 0.989 230 I CA -2.248 58.960 61.300 -0.153 0.000 1.173 230 I CB 1.026 38.863 38.000 -0.272 0.000 1.338 230 I HN 0.277 nan 8.210 nan 0.000 0.456 231 P HA 0.269 nan 4.420 nan 0.000 0.271 231 P C 0.814 178.149 177.300 0.057 0.000 1.218 231 P CA 0.068 63.177 63.100 0.014 0.000 0.780 231 P CB 0.542 32.249 31.700 0.012 0.000 0.901 232 E N 2.124 122.352 120.200 0.047 0.000 2.209 232 E HA -0.215 4.135 4.350 0.000 0.000 0.196 232 E C 1.304 177.890 176.600 -0.024 0.000 0.993 232 E CA 1.429 57.851 56.400 0.037 0.000 0.819 232 E CB -0.853 28.860 29.700 0.020 0.000 0.745 232 E HN 0.750 nan 8.360 nan 0.000 0.477 233 E N 0.320 120.446 120.200 -0.123 0.000 2.478 233 E HA -0.004 4.347 4.350 0.000 0.000 0.194 233 E C 0.297 176.790 176.600 -0.178 0.000 1.045 233 E CA 0.350 56.602 56.400 -0.246 0.000 0.868 233 E CB -0.640 28.746 29.700 -0.524 0.000 0.885 233 E HN 0.300 nan 8.360 nan 0.000 0.505 234 T N 1.631 116.169 114.554 -0.026 0.000 2.866 234 T HA 0.076 4.426 4.350 0.000 0.000 0.293 234 T C 1.125 175.832 174.700 0.012 0.000 1.005 234 T CA 0.089 62.234 62.100 0.074 0.000 1.162 234 T CB 1.561 70.499 68.868 0.117 0.000 0.968 234 T HN -0.051 nan 8.240 nan 0.000 0.530 235 V N 2.310 122.211 119.914 -0.022 0.000 3.307 235 V HA 0.207 4.327 4.120 0.000 0.000 0.244 235 V C 0.777 176.827 176.094 -0.074 0.000 1.196 235 V CA 0.701 62.959 62.300 -0.070 0.000 1.132 235 V CB 0.243 31.993 31.823 -0.123 0.000 0.875 235 V HN 0.776 nan 8.190 nan 0.000 0.468 236 E N -0.684 119.497 120.200 -0.032 0.000 2.266 236 E HA 0.489 4.839 4.350 0.000 0.000 0.268 236 E C -1.916 174.757 176.600 0.121 0.000 0.879 236 E CA -0.654 55.759 56.400 0.022 0.000 0.762 236 E CB 2.809 32.549 29.700 0.068 0.000 1.199 236 E HN 0.215 nan 8.360 nan 0.000 0.422 237 Y N 2.823 123.112 120.300 -0.018 0.000 2.327 237 Y HA 0.386 4.936 4.550 0.000 0.000 0.325 237 Y C -1.808 174.150 175.900 0.098 0.000 0.999 237 Y CA -1.032 57.092 58.100 0.039 0.000 1.195 237 Y CB 0.887 39.355 38.460 0.014 0.000 1.132 237 Y HN 0.429 nan 8.280 nan 0.000 0.455 238 L N 6.326 127.592 121.223 0.072 0.000 2.276 238 L HA 0.849 5.189 4.340 0.000 0.000 0.286 238 L C -0.584 176.281 176.870 -0.008 0.000 1.024 238 L CA -0.383 54.463 54.840 0.010 0.000 0.826 238 L CB 0.797 42.762 42.059 -0.157 0.000 1.211 238 L HN 0.724 nan 8.230 nan 0.000 0.422 239 A N 5.120 128.010 122.820 0.117 0.000 2.328 239 A HA 0.633 4.953 4.320 0.000 0.000 0.284 239 A C -0.660 176.961 177.584 0.062 0.000 1.160 239 A CA -0.472 51.634 52.037 0.115 0.000 0.818 239 A CB 0.556 19.680 19.000 0.207 0.000 1.087 239 A HN 0.532 nan 8.150 nan 0.000 0.504 240 V N 3.826 123.785 119.914 0.076 0.000 2.311 240 V HA 0.536 4.657 4.120 0.000 0.000 0.275 240 V C -0.389 175.767 176.094 0.104 0.000 1.022 240 V CA -0.206 62.140 62.300 0.078 0.000 0.830 240 V CB 0.604 32.476 31.823 0.083 0.000 1.012 240 V HN 1.040 nan 8.190 nan 0.000 0.452 244 A N 0.877 123.604 122.820 -0.155 0.000 2.409 244 A HA 0.644 4.964 4.320 0.000 0.000 0.262 244 A C 0.691 178.305 177.584 0.050 0.000 1.113 244 A CA -0.184 51.839 52.037 -0.025 0.000 0.790 244 A CB 0.221 19.249 19.000 0.047 0.000 1.046 244 A HN 0.777 nan 8.150 nan 0.000 0.496 245 L N 2.413 123.683 121.223 0.080 0.000 2.348 245 L HA 0.212 4.552 4.340 0.000 0.000 0.200 245 L C 1.977 178.928 176.870 0.136 0.000 1.154 245 L CA 1.544 56.474 54.840 0.149 0.000 0.856 245 L CB -0.646 41.489 42.059 0.127 0.000 1.297 245 L HN 0.849 nan 8.230 nan 0.000 0.550 246 G N -0.724 108.140 108.800 0.107 0.000 2.622 246 G HA2 -0.087 3.873 3.960 0.000 0.000 0.206 246 G HA3 -0.087 3.873 3.960 0.000 0.000 0.206 246 G C 0.443 175.394 174.900 0.085 0.000 1.458 246 G CA 0.845 45.991 45.100 0.076 0.000 0.919 246 G HN 0.714 nan 8.290 nan 0.000 0.508 247 D N -0.610 119.828 120.400 0.064 0.000 2.388 247 D HA 0.281 4.921 4.640 0.000 0.000 0.208 247 D C 1.275 177.606 176.300 0.052 0.000 1.035 247 D CA 0.522 54.556 54.000 0.056 0.000 0.875 247 D CB 0.176 41.001 40.800 0.042 0.000 0.984 247 D HN 0.467 nan 8.370 nan 0.000 0.508 253 E N 1.894 122.038 120.200 -0.093 0.000 2.451 253 E HA 0.235 4.585 4.350 0.000 0.000 0.194 253 E C -0.280 175.953 176.600 -0.612 0.000 1.027 253 E CA 0.139 56.304 56.400 -0.390 0.000 0.914 253 E CB 0.223 29.660 29.700 -0.439 0.000 1.054 253 E HN 0.487 nan 8.360 nan 0.000 0.461 254 Y N -0.658 119.724 120.300 0.136 0.000 2.717 254 Y HA 0.262 4.813 4.550 0.000 0.000 0.250 254 Y C 0.279 176.314 175.900 0.225 0.000 1.149 254 Y CA -0.548 57.650 58.100 0.163 0.000 1.211 254 Y CB 0.688 39.201 38.460 0.088 0.000 1.289 254 Y HN -0.086 nan 8.280 nan 0.000 0.552 255 T N -2.516 112.198 114.554 0.266 0.000 2.868 255 T HA 0.641 4.991 4.350 0.000 0.000 0.306 255 T C -0.643 174.162 174.700 0.175 0.000 1.224 255 T CA -0.920 61.295 62.100 0.192 0.000 1.012 255 T CB 1.498 70.415 68.868 0.082 0.000 1.221 255 T HN -0.179 nan 8.240 nan 0.000 0.499 256 V N 1.553 121.569 119.914 0.169 0.000 2.686 256 V HA 0.562 4.682 4.120 0.000 0.000 0.295 256 V C 0.826 177.017 176.094 0.161 0.000 1.055 256 V CA -0.627 61.775 62.300 0.170 0.000 1.050 256 V CB 1.213 33.138 31.823 0.170 0.000 0.984 256 V HN 1.067 nan 8.190 nan 0.000 0.482 257 S N 4.288 120.083 115.700 0.157 0.000 2.437 257 S HA 0.671 5.141 4.470 0.000 0.000 0.305 257 S C -0.686 174.006 174.600 0.153 0.000 1.109 257 S CA -0.657 57.653 58.200 0.183 0.000 1.099 257 S CB 0.243 63.586 63.200 0.238 0.000 1.004 257 S HN 0.537 nan 8.310 nan 0.000 0.475 258 I N 4.244 124.882 120.570 0.113 0.000 2.378 258 I HA 0.358 4.528 4.170 0.000 0.000 0.291 258 I C -0.089 175.987 176.117 -0.068 0.000 0.992 258 I CA -0.703 60.605 61.300 0.014 0.000 1.154 258 I CB 1.469 39.477 38.000 0.014 0.000 1.315 258 I HN 0.596 nan 8.210 nan 0.000 0.448 259 C N 5.658 124.826 119.300 -0.219 0.000 2.285 259 C HA 0.654 5.114 4.460 0.000 0.000 0.335 259 C C 1.450 176.306 174.990 -0.222 0.000 1.267 259 C CA -0.310 58.458 59.018 -0.416 0.000 1.762 259 C CB 0.261 27.532 27.740 -0.782 0.000 2.365 259 C HN 0.955 nan 8.230 nan 0.000 0.527 260 A N 4.871 127.629 122.820 -0.104 0.000 2.081 260 A HA 0.299 4.620 4.320 0.000 0.000 0.214 260 A C 0.710 178.361 177.584 0.111 0.000 1.158 260 A CA 0.669 52.725 52.037 0.033 0.000 0.724 260 A CB 0.047 19.049 19.000 0.002 0.000 0.826 260 A HN 0.839 nan 8.150 nan 0.000 0.463 261 K N -0.034 120.408 120.400 0.071 0.000 2.610 261 K HA 0.312 4.632 4.320 0.000 0.000 0.267 261 K C -2.339 174.262 176.600 0.002 0.000 0.943 261 K CA -0.150 56.160 56.287 0.040 0.000 0.862 261 K CB 1.149 33.622 32.500 -0.046 0.000 1.376 261 K HN 0.266 nan 8.250 nan 0.000 0.412 262 D N 0.357 120.763 120.400 0.011 0.000 2.846 262 D HA 0.277 4.917 4.640 0.000 0.000 0.273 262 D C 0.450 176.731 176.300 -0.032 0.000 1.145 262 D CA -0.415 53.605 54.000 0.032 0.000 1.091 262 D CB 0.466 41.372 40.800 0.176 0.000 1.364 262 D HN 0.227 nan 8.370 nan 0.000 0.613 263 S N -1.055 114.638 115.700 -0.012 0.000 2.400 263 S HA -0.173 4.298 4.470 0.000 0.000 0.232 263 S C 1.707 176.276 174.600 -0.051 0.000 1.025 263 S CA 1.651 59.830 58.200 -0.034 0.000 0.993 263 S CB -0.527 62.679 63.200 0.010 0.000 0.808 263 S HN 0.531 nan 8.310 nan 0.000 0.478 264 S N -0.151 115.507 115.700 -0.070 0.000 2.461 264 S HA 0.335 4.805 4.470 0.000 0.000 0.228 264 S C 0.805 175.317 174.600 -0.145 0.000 1.005 264 S CA 1.090 59.225 58.200 -0.107 0.000 0.942 264 S CB -0.247 62.867 63.200 -0.143 0.000 0.776 264 S HN 0.778 nan 8.310 nan 0.000 0.514 265 G N 0.179 108.878 108.800 -0.169 0.000 2.347 265 G HA2 0.174 4.134 3.960 0.000 0.000 0.341 265 G HA3 0.174 4.134 3.960 0.000 0.000 0.341 265 G C -3.578 171.174 174.900 -0.247 0.000 1.287 265 G CA -0.748 44.246 45.100 -0.177 0.000 0.984 265 G HN 0.206 nan 8.290 nan 0.000 0.526 266 P HA 0.530 nan 4.420 nan 0.000 0.282 266 P C -0.806 176.366 177.300 -0.212 0.000 1.249 266 P CA -0.309 62.696 63.100 -0.157 0.000 0.806 266 P CB 0.398 32.024 31.700 -0.123 0.000 0.984 267 Y N -0.006 120.285 120.300 -0.014 0.000 2.301 267 Y HA 0.085 4.636 4.550 0.000 0.000 0.328 267 Y C 1.744 177.710 175.900 0.111 0.000 1.242 267 Y CA 0.162 58.298 58.100 0.060 0.000 1.323 267 Y CB 0.211 38.699 38.460 0.047 0.000 1.266 267 Y HN 0.426 nan 8.280 nan 0.000 0.527 268 H N 3.756 122.976 119.070 0.251 0.000 3.231 268 H HA -0.193 4.364 4.556 0.000 0.000 0.280 268 H C 0.592 176.070 175.328 0.249 0.000 0.901 268 H CA 0.955 57.124 56.048 0.201 0.000 1.414 268 H CB 0.053 29.920 29.762 0.176 0.000 1.433 268 H HN 0.966 nan 8.280 nan 0.000 0.549 269 Y N 4.519 124.679 120.300 -0.233 0.000 2.049 269 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 269 Y C 2.328 178.213 175.900 -0.024 0.000 1.143 269 Y CA 1.290 59.323 58.100 -0.112 0.000 1.115 269 Y CB -0.093 38.277 38.460 -0.150 0.000 0.975 269 Y HN 0.773 nan 8.280 nan 0.000 0.487 270 A N -0.001 122.768 122.820 -0.086 0.000 1.940 270 A HA -0.257 4.063 4.320 0.000 0.000 0.219 270 A C 2.024 179.718 177.584 0.183 0.000 1.176 270 A CA 1.807 53.832 52.037 -0.020 0.000 0.631 270 A CB -1.044 17.990 19.000 0.057 0.000 0.814 270 A HN 0.572 nan 8.150 nan 0.000 0.446 271 L N 0.108 121.593 121.223 0.438 0.000 2.072 271 L HA -0.074 4.266 4.340 0.000 0.000 0.205 271 L C 2.469 179.462 176.870 0.205 0.000 1.079 271 L CA 2.323 57.352 54.840 0.315 0.000 0.752 271 L CB -0.669 41.553 42.059 0.272 0.000 0.906 271 L HN 0.535 nan 8.230 nan 0.000 0.436 272 R N -0.140 120.475 120.500 0.193 0.000 2.075 272 R HA -0.177 4.163 4.340 0.000 0.000 0.232 272 R C 2.177 178.512 176.300 0.058 0.000 1.126 272 R CA 1.642 57.806 56.100 0.106 0.000 0.963 272 R CB -0.300 30.085 30.300 0.142 0.000 0.858 272 R HN 0.346 nan 8.270 nan 0.000 0.435 273 K N -0.262 120.169 120.400 0.052 0.000 2.063 273 K HA -0.225 4.096 4.320 0.000 0.000 0.208 273 K C 2.199 178.815 176.600 0.026 0.000 1.048 273 K CA 1.777 58.057 56.287 -0.012 0.000 0.928 273 K CB -0.498 31.929 32.500 -0.122 0.000 0.713 273 K HN 0.463 nan 8.250 nan 0.000 0.442 274 H N 0.897 119.951 119.070 -0.027 0.000 2.289 274 H HA -0.158 4.398 4.556 0.000 0.000 0.296 274 H C 2.137 177.453 175.328 -0.020 0.000 1.091 274 H CA 1.600 57.646 56.048 -0.004 0.000 1.274 274 H CB 0.026 29.819 29.762 0.052 0.000 1.364 274 H HN 0.106 nan 8.280 nan 0.000 0.490 275 L N 0.054 121.204 121.223 -0.123 0.000 2.083 275 L HA -0.177 4.163 4.340 0.000 0.000 0.209 275 L C 2.828 179.538 176.870 -0.267 0.000 1.083 275 L CA 0.727 55.429 54.840 -0.231 0.000 0.752 275 L CB -0.231 41.718 42.059 -0.184 0.000 0.899 275 L HN 0.159 nan 8.230 nan 0.000 0.433 276 V N -0.465 119.294 119.914 -0.258 0.000 2.255 276 V HA -0.267 3.853 4.120 0.000 0.000 0.247 276 V C 2.548 178.412 176.094 -0.384 0.000 1.051 276 V CA 1.702 63.739 62.300 -0.439 0.000 1.018 276 V CB -0.482 31.156 31.823 -0.308 0.000 0.641 276 V HN 0.431 nan 8.190 nan 0.000 0.445 277 E N 0.058 120.136 120.200 -0.203 0.000 2.097 277 E HA -0.219 4.131 4.350 0.000 0.000 0.196 277 E C 2.202 178.719 176.600 -0.140 0.000 1.000 277 E CA 1.315 57.640 56.400 -0.125 0.000 0.804 277 E CB -0.448 29.242 29.700 -0.018 0.000 0.740 277 E HN 0.535 nan 8.360 nan 0.000 0.454 278 L N 0.354 121.465 121.223 -0.187 0.000 2.079 278 L HA -0.205 4.135 4.340 0.000 0.000 0.210 278 L C 2.532 179.332 176.870 -0.117 0.000 1.081 278 L CA 1.267 56.018 54.840 -0.148 0.000 0.752 278 L CB -0.504 41.440 42.059 -0.191 0.000 0.896 278 L HN 0.073 nan 8.230 nan 0.000 0.433 279 A N 0.070 122.780 122.820 -0.184 0.000 1.855 279 A HA -0.204 4.116 4.320 0.000 0.000 0.215 279 A C 2.300 179.830 177.584 -0.091 0.000 1.191 279 A CA 1.602 53.559 52.037 -0.134 0.000 0.613 279 A CB -0.395 18.436 19.000 -0.280 0.000 0.829 279 A HN 0.261 nan 8.150 nan 0.000 0.442 280 K N -0.885 119.429 120.400 -0.144 0.000 2.032 280 K HA -0.183 4.138 4.320 0.000 0.000 0.218 280 K C 2.117 178.573 176.600 -0.240 0.000 1.054 280 K CA 2.132 58.358 56.287 -0.101 0.000 0.941 280 K CB -0.690 31.766 32.500 -0.073 0.000 0.720 280 K HN 0.464 nan 8.250 nan 0.000 0.449 281 T N 1.130 115.578 114.554 -0.177 0.000 2.803 281 T HA -0.108 4.243 4.350 0.000 0.000 0.269 281 T C 1.270 175.840 174.700 -0.217 0.000 1.052 281 T CA 1.229 63.228 62.100 -0.168 0.000 1.136 281 T CB -0.137 68.697 68.868 -0.056 0.000 0.864 281 T HN 0.271 nan 8.240 nan 0.000 0.467 282 N N -0.055 118.564 118.700 -0.135 0.000 2.230 282 N HA 0.005 4.746 4.740 0.000 0.000 0.202 282 N C -0.697 174.888 175.510 0.125 0.000 1.119 282 N CA 0.014 53.085 53.050 0.035 0.000 0.851 282 N CB 0.326 38.866 38.487 0.089 0.000 0.990 282 N HN 0.467 nan 8.380 nan 0.000 0.497 283 H N -0.041 119.080 119.070 0.085 0.000 2.770 283 H HA -0.135 4.422 4.556 0.000 0.000 0.309 283 H C -0.234 175.158 175.328 0.107 0.000 1.206 283 H CA 0.641 56.743 56.048 0.091 0.000 1.147 283 H CB -1.926 27.885 29.762 0.081 0.000 1.422 283 H HN 0.324 nan 8.280 nan 0.000 0.420 284 I N 1.290 121.941 120.570 0.135 0.000 2.321 284 I HA 0.087 4.257 4.170 0.000 0.000 0.291 284 I C 0.870 177.012 176.117 0.041 0.000 0.998 284 I CA -0.414 60.953 61.300 0.111 0.000 1.227 284 I CB 1.388 39.473 38.000 0.142 0.000 1.368 284 I HN 0.004 nan 8.210 nan 0.000 0.466 285 E N 6.352 126.351 120.200 -0.335 0.000 2.415 285 E HA 0.091 4.441 4.350 0.000 0.000 0.260 285 E C -1.234 175.267 176.600 -0.164 0.000 1.016 285 E CA 0.565 56.742 56.400 -0.372 0.000 0.924 285 E CB 0.214 29.456 29.700 -0.764 0.000 0.961 285 E HN 0.372 nan 8.360 nan 0.000 0.459 286 Y N 0.848 121.084 120.300 -0.107 0.000 2.609 286 Y HA 0.770 5.320 4.550 0.000 0.000 0.342 286 Y C -0.944 174.957 175.900 0.002 0.000 1.058 286 Y CA -1.559 56.520 58.100 -0.035 0.000 1.055 286 Y CB 1.329 39.774 38.460 -0.025 0.000 1.292 286 Y HN 0.099 nan 8.280 nan 0.000 0.476 287 K N 1.046 121.497 120.400 0.087 0.000 2.427 287 K HA 0.653 4.973 4.320 0.000 0.000 0.252 287 K C -1.794 174.916 176.600 0.184 0.000 0.931 287 K CA -0.728 55.591 56.287 0.054 0.000 0.793 287 K CB 2.543 35.074 32.500 0.052 0.000 1.211 287 K HN 0.655 nan 8.250 nan 0.000 0.426 288 V N 3.601 123.617 119.914 0.172 0.000 2.406 288 V HA 0.330 4.451 4.120 0.000 0.000 0.272 288 V C -0.363 175.774 176.094 0.072 0.000 1.043 288 V CA -0.285 62.094 62.300 0.131 0.000 0.915 288 V CB 1.105 33.013 31.823 0.141 0.000 0.988 288 V HN 0.691 nan 8.190 nan 0.000 0.466 289 D N 3.553 123.969 120.400 0.026 0.000 2.490 289 D HA 0.602 5.242 4.640 0.000 0.000 0.232 289 D C -0.733 175.500 176.300 -0.112 0.000 1.053 289 D CA -0.355 53.658 54.000 0.021 0.000 0.914 289 D CB 2.870 43.767 40.800 0.163 0.000 1.431 289 D HN 0.310 nan 8.370 nan 0.000 0.483 290 I N 2.137 122.681 120.570 -0.044 0.000 2.389 290 I HA 0.185 4.355 4.170 0.000 0.000 0.288 290 I C -0.933 175.207 176.117 0.039 0.000 0.999 290 I CA -0.824 60.423 61.300 -0.088 0.000 1.129 290 I CB 0.952 38.929 38.000 -0.038 0.000 1.288 290 I HN 0.113 nan 8.210 nan 0.000 0.444 291 Y N 7.009 127.319 120.300 0.018 0.000 2.341 291 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 291 Y C -1.823 174.005 175.900 -0.120 0.000 0.997 291 Y CA -3.385 54.710 58.100 -0.008 0.000 1.149 291 Y CB 0.032 38.523 38.460 0.052 0.000 1.171 291 Y HN 0.417 nan 8.280 nan 0.000 0.494 292 P HA 0.002 nan 4.420 nan 0.000 0.242 292 P C -1.071 175.670 177.300 -0.932 0.000 1.197 292 P CA 0.962 63.718 63.100 -0.574 0.000 0.765 292 P CB -0.028 31.217 31.700 -0.758 0.000 0.936 293 Y N -3.360 117.007 120.300 0.112 0.000 2.570 293 Y HA 0.511 5.061 4.550 0.000 0.000 0.345 293 Y C 1.711 177.661 175.900 0.083 0.000 1.014 293 Y CA -1.586 56.559 58.100 0.075 0.000 1.063 293 Y CB -0.276 38.214 38.460 0.049 0.000 1.272 293 Y HN -0.110 nan 8.280 nan 0.000 0.477 304 A N 0.627 123.507 122.820 0.100 0.000 1.823 304 A HA 0.440 4.760 4.320 0.000 0.000 0.214 304 A C 1.671 179.295 177.584 0.068 0.000 1.225 304 A CA 1.484 53.546 52.037 0.042 0.000 0.604 304 A CB -0.226 18.779 19.000 0.009 0.000 0.878 304 A HN 1.805 nan 8.150 nan 0.000 0.450 305 G N -0.754 108.064 108.800 0.030 0.000 3.963 305 G HA2 0.495 4.455 3.960 0.000 0.000 0.315 305 G HA3 0.495 4.455 3.960 0.000 0.000 0.315 305 G C -0.816 174.041 174.900 -0.072 0.000 1.254 305 G CA -0.378 44.720 45.100 -0.004 0.000 1.395 305 G HN 0.142 nan 8.290 nan 0.000 0.538 306 F N 0.678 120.624 119.950 -0.007 0.000 2.410 306 F HA 0.241 4.768 4.527 0.000 0.000 0.349 306 F C 0.507 176.275 175.800 -0.054 0.000 1.117 306 F CA -0.904 57.084 58.000 -0.021 0.000 1.104 306 F CB 1.949 40.940 39.000 -0.015 0.000 1.122 306 F HN 0.185 nan 8.300 nan 0.000 0.483 307 D N 4.415 124.881 120.400 0.109 0.000 2.441 307 D HA 0.279 4.919 4.640 0.000 0.000 0.243 307 D C -0.878 175.416 176.300 -0.010 0.000 1.257 307 D CA 0.321 54.339 54.000 0.031 0.000 1.027 307 D CB -0.022 40.784 40.800 0.010 0.000 1.084 307 D HN 0.257 nan 8.370 nan 0.000 0.514 308 V N -0.152 119.698 119.914 -0.105 0.000 3.087 308 V HA 0.523 4.643 4.120 0.000 0.000 0.306 308 V C -0.451 175.453 176.094 -0.317 0.000 1.187 308 V CA -1.311 60.869 62.300 -0.199 0.000 0.999 308 V CB 1.836 33.526 31.823 -0.221 0.000 1.049 308 V HN 0.089 nan 8.190 nan 0.000 0.431 309 K N 2.576 122.807 120.400 -0.283 0.000 2.339 309 K HA 0.458 4.778 4.320 0.000 0.000 0.286 309 K C -0.808 175.691 176.600 -0.168 0.000 1.050 309 K CA -0.441 55.642 56.287 -0.340 0.000 0.956 309 K CB 0.309 32.432 32.500 -0.627 0.000 0.990 309 K HN 0.728 nan 8.250 nan 0.000 0.475 310 H N 0.888 120.028 119.070 0.115 0.000 2.457 310 H HA 0.553 5.109 4.556 0.000 0.000 0.335 310 H C -0.592 174.953 175.328 0.363 0.000 1.115 310 H CA -0.523 55.671 56.048 0.242 0.000 1.219 310 H CB 1.947 31.837 29.762 0.214 0.000 1.471 310 H HN 0.780 nan 8.280 nan 0.000 0.491 311 A N 3.492 126.552 122.820 0.400 0.000 2.587 311 A HA 0.620 4.940 4.320 0.000 0.000 0.293 311 A C -1.582 175.865 177.584 -0.227 0.000 1.087 311 A CA -0.686 51.370 52.037 0.030 0.000 0.692 311 A CB 1.899 20.866 19.000 -0.054 0.000 1.291 311 A HN 0.590 nan 8.150 nan 0.000 0.407 312 L N 2.633 123.522 121.223 -0.556 0.000 2.470 312 L HA 0.786 5.126 4.340 0.000 0.000 0.268 312 L C -1.378 175.341 176.870 -0.251 0.000 0.964 312 L CA -0.722 53.859 54.840 -0.431 0.000 0.839 312 L CB 1.472 43.077 42.059 -0.756 0.000 1.276 312 L HN 0.908 nan 8.230 nan 0.000 0.403 313 I N 1.016 121.534 120.570 -0.087 0.000 3.174 313 I HA 1.028 5.198 4.170 0.000 0.000 0.313 313 I C -0.638 175.526 176.117 0.077 0.000 1.155 313 I CA -0.688 60.612 61.300 -0.000 0.000 0.977 313 I CB 2.568 40.552 38.000 -0.027 0.000 1.248 313 I HN 0.582 nan 8.210 nan 0.000 0.453 314 G N 1.272 110.139 108.800 0.113 0.000 2.579 314 G HA2 0.635 4.595 3.960 0.000 0.000 0.292 314 G HA3 0.635 4.595 3.960 0.000 0.000 0.292 314 G C -1.222 173.735 174.900 0.094 0.000 1.484 314 G CA -0.386 44.773 45.100 0.098 0.000 0.813 314 G HN 1.065 nan 8.290 nan 0.000 0.515 315 A N -0.438 122.424 122.820 0.071 0.000 2.555 315 A HA 0.563 4.883 4.320 0.000 0.000 0.233 315 A C 1.204 178.817 177.584 0.048 0.000 1.060 315 A CA 0.833 52.909 52.037 0.064 0.000 0.759 315 A CB 0.051 19.075 19.000 0.038 0.000 0.995 315 A HN 2.025 nan 8.150 nan 0.000 0.506 316 G N -0.175 108.656 108.800 0.051 0.000 2.406 316 G HA2 0.453 4.413 3.960 0.000 0.000 0.251 316 G HA3 0.453 4.413 3.960 0.000 0.000 0.251 316 G C -0.480 174.414 174.900 -0.009 0.000 1.271 316 G CA -0.107 45.011 45.100 0.030 0.000 0.859 316 G HN 0.966 nan 8.290 nan 0.000 0.540 317 I N 1.189 121.744 120.570 -0.026 0.000 2.499 317 I HA 0.346 4.516 4.170 0.000 0.000 0.288 317 I C -1.016 175.085 176.117 -0.026 0.000 1.048 317 I CA -0.873 60.408 61.300 -0.032 0.000 1.062 317 I CB 2.273 40.242 38.000 -0.050 0.000 1.238 317 I HN 0.457 nan 8.210 nan 0.000 0.426 318 D N 4.404 124.795 120.400 -0.014 0.000 2.256 318 D HA 0.339 4.979 4.640 0.000 0.000 0.250 318 D C 0.384 176.686 176.300 0.004 0.000 1.093 318 D CA 1.031 55.030 54.000 -0.002 0.000 0.882 318 D CB 0.947 41.745 40.800 -0.003 0.000 1.185 318 D HN 0.679 nan 8.370 nan 0.000 0.437 319 S N 2.098 117.806 115.700 0.014 0.000 3.749 319 S HA -0.247 4.223 4.470 0.000 0.000 0.348 319 S C 0.380 174.974 174.600 -0.010 0.000 1.045 319 S CA 0.825 59.043 58.200 0.029 0.000 1.051 319 S CB -1.914 61.334 63.200 0.079 0.000 0.898 319 S HN 0.674 nan 8.310 nan 0.000 0.472 324 E N 2.627 122.840 120.200 0.021 0.000 2.343 324 E HA 0.724 5.074 4.350 0.000 0.000 0.269 324 E C -0.289 176.321 176.600 0.018 0.000 1.047 324 E CA -0.813 55.587 56.400 0.001 0.000 0.874 324 E CB 1.976 31.654 29.700 -0.036 0.000 1.033 324 E HN 0.504 nan 8.360 nan 0.000 0.409 325 R N 0.824 121.331 120.500 0.012 0.000 2.643 325 R HA 0.423 4.763 4.340 0.000 0.000 0.269 325 R C -1.475 174.844 176.300 0.032 0.000 1.037 325 R CA -0.325 55.791 56.100 0.026 0.000 0.894 325 R CB 2.312 32.611 30.300 -0.002 0.000 1.238 325 R HN 0.579 nan 8.270 nan 0.000 0.459 326 T N 0.214 114.811 114.554 0.073 0.000 2.787 326 T HA 0.329 4.680 4.350 0.000 0.000 0.297 326 T C -1.892 172.879 174.700 0.118 0.000 1.221 326 T CA -0.524 61.606 62.100 0.050 0.000 1.006 326 T CB 1.217 70.087 68.868 0.004 0.000 1.328 326 T HN 0.590 nan 8.240 nan 0.000 0.509 327 H N 1.447 120.436 119.070 -0.134 0.000 2.492 327 H HA 0.319 4.875 4.556 0.000 0.000 0.345 327 H C 1.268 176.505 175.328 -0.152 0.000 1.136 327 H CA 0.049 55.959 56.048 -0.230 0.000 1.202 327 H CB 2.088 31.579 29.762 -0.452 0.000 1.524 327 H HN 0.986 nan 8.280 nan 0.000 0.506 328 E N 2.198 122.014 120.200 -0.640 0.000 2.236 328 E HA -0.271 4.080 4.350 0.000 0.000 0.205 328 E C 1.150 177.620 176.600 -0.217 0.000 1.028 328 E CA 2.222 58.380 56.400 -0.403 0.000 0.827 328 E CB 0.018 29.444 29.700 -0.457 0.000 0.735 328 E HN 0.584 nan 8.360 nan 0.000 0.470 329 S N 0.464 116.126 115.700 -0.064 0.000 2.382 329 S HA -0.199 4.272 4.470 0.000 0.000 0.228 329 S C 2.185 176.799 174.600 0.023 0.000 1.027 329 S CA 1.207 59.425 58.200 0.030 0.000 0.991 329 S CB -0.372 63.017 63.200 0.314 0.000 0.823 329 S HN 0.359 nan 8.310 nan 0.000 0.469 330 S N 1.650 117.415 115.700 0.108 0.000 2.355 330 S HA 0.016 4.486 4.470 0.000 0.000 0.222 330 S C 1.804 176.458 174.600 0.091 0.000 1.031 330 S CA 0.999 59.283 58.200 0.140 0.000 0.993 330 S CB -0.616 62.624 63.200 0.067 0.000 0.859 330 S HN 0.545 nan 8.310 nan 0.000 0.453 331 I N 1.815 122.395 120.570 0.016 0.000 2.179 331 I HA -0.175 3.995 4.170 0.000 0.000 0.242 331 I C 2.854 178.974 176.117 0.005 0.000 1.088 331 I CA 1.174 62.478 61.300 0.007 0.000 1.357 331 I CB -0.604 37.376 38.000 -0.033 0.000 1.051 331 I HN 0.395 nan 8.210 nan 0.000 0.409 332 A N 0.313 123.092 122.820 -0.068 0.000 1.873 332 A HA -0.295 4.025 4.320 0.000 0.000 0.218 332 A C 2.229 179.800 177.584 -0.022 0.000 1.193 332 A CA 2.023 54.002 52.037 -0.098 0.000 0.629 332 A CB -1.077 17.788 19.000 -0.225 0.000 0.826 332 A HN 0.456 nan 8.150 nan 0.000 0.447 333 H N -0.568 118.551 119.070 0.083 0.000 2.421 333 H HA -0.066 4.491 4.556 0.000 0.000 0.298 333 H C 2.319 177.710 175.328 0.104 0.000 1.087 333 H CA 1.831 57.941 56.048 0.103 0.000 1.330 333 H CB -0.736 29.096 29.762 0.116 0.000 1.388 333 H HN 0.491 nan 8.280 nan 0.000 0.526 334 T N 0.743 115.421 114.554 0.206 0.000 2.812 334 T HA -0.085 4.266 4.350 0.000 0.000 0.264 334 T C 1.874 176.660 174.700 0.145 0.000 1.042 334 T CA 0.959 63.153 62.100 0.156 0.000 1.140 334 T CB 0.022 68.962 68.868 0.120 0.000 0.870 334 T HN 0.468 nan 8.240 nan 0.000 0.445 335 E N 1.214 121.490 120.200 0.127 0.000 2.097 335 E HA -0.145 4.205 4.350 0.000 0.000 0.196 335 E C 2.520 179.215 176.600 0.159 0.000 1.000 335 E CA 1.148 57.628 56.400 0.133 0.000 0.804 335 E CB -0.219 29.546 29.700 0.108 0.000 0.740 335 E HN 0.481 nan 8.360 nan 0.000 0.454 336 A N 1.271 124.187 122.820 0.159 0.000 1.930 336 A HA -0.119 4.201 4.320 0.000 0.000 0.217 336 A C 2.151 179.860 177.584 0.208 0.000 1.175 336 A CA 0.753 52.893 52.037 0.172 0.000 0.627 336 A CB -0.483 18.625 19.000 0.179 0.000 0.815 336 A HN 0.214 nan 8.150 nan 0.000 0.443 337 L N -0.310 121.023 121.223 0.184 0.000 2.093 337 L HA -0.103 4.237 4.340 0.000 0.000 0.208 337 L C 2.387 179.370 176.870 0.188 0.000 1.085 337 L CA 1.103 56.034 54.840 0.152 0.000 0.755 337 L CB -0.173 41.946 42.059 0.101 0.000 0.904 337 L HN 0.267 nan 8.230 nan 0.000 0.435 338 V N -0.906 119.133 119.914 0.209 0.000 2.427 338 V HA -0.333 3.788 4.120 0.000 0.000 0.248 338 V C 2.096 178.365 176.094 0.292 0.000 1.051 338 V CA 1.751 64.202 62.300 0.252 0.000 1.048 338 V CB -0.626 31.335 31.823 0.230 0.000 0.666 338 V HN 0.481 nan 8.190 nan 0.000 0.456 339 Y N 1.220 121.605 120.300 0.142 0.000 2.114 339 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 339 Y C 2.433 178.389 175.900 0.094 0.000 1.143 339 Y CA 1.900 60.064 58.100 0.107 0.000 1.135 339 Y CB -0.436 38.067 38.460 0.072 0.000 0.980 339 Y HN 0.170 nan 8.280 nan 0.000 0.499 340 A N -0.507 122.452 122.820 0.231 0.000 1.908 340 A HA -0.290 4.031 4.320 0.000 0.000 0.218 340 A C 2.171 179.781 177.584 0.044 0.000 1.181 340 A CA 1.836 53.939 52.037 0.111 0.000 0.627 340 A CB -1.653 17.425 19.000 0.130 0.000 0.818 340 A HN 0.797 nan 8.150 nan 0.000 0.445 341 Y N -0.371 119.917 120.300 -0.021 0.000 2.181 341 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 341 Y C 1.350 177.247 175.900 -0.005 0.000 1.146 341 Y CA 1.329 59.409 58.100 -0.033 0.000 1.164 341 Y CB -0.171 38.278 38.460 -0.019 0.000 0.982 341 Y HN 0.143 nan 8.280 nan 0.000 0.515 345 N N 0.490 119.261 118.700 0.118 0.000 2.483 345 N HA 0.437 5.177 4.740 0.000 0.000 0.269 345 N C 0.059 175.591 175.510 0.037 0.000 1.209 345 N CA -0.438 52.707 53.050 0.159 0.000 0.969 345 N CB 0.238 38.768 38.487 0.073 0.000 1.173 345 N HN 0.619 nan 8.380 nan 0.000 0.475 346 L N 0.932 122.141 121.223 -0.024 0.000 2.483 346 L HA 0.044 4.384 4.340 0.000 0.000 0.277 346 L C 0.856 177.620 176.870 -0.177 0.000 1.248 346 L CA 0.101 54.812 54.840 -0.215 0.000 0.825 346 L CB 0.237 42.096 42.059 -0.333 0.000 1.096 346 L HN 0.301 nan 8.230 nan 0.000 0.512 347 I N 1.386 121.849 120.570 -0.179 0.000 2.428 347 I HA 0.282 4.452 4.170 0.000 0.000 0.289 347 I C 0.711 176.772 176.117 -0.093 0.000 1.019 347 I CA 0.866 62.067 61.300 -0.165 0.000 1.351 347 I CB 0.548 38.484 38.000 -0.107 0.000 1.412 347 I HN 0.901 nan 8.210 nan 0.000 0.513 348 E N 0.000 120.153 120.200 -0.078 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 348 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440