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 1hjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 L N 1.780 122.982 121.223 -0.036 0.000 2.426 2 L HA 0.268 4.618 4.340 0.017 0.000 0.271 2 L C 1.539 178.353 176.870 -0.093 0.000 1.169 2 L CA 0.212 55.031 54.840 -0.034 0.000 0.836 2 L CB 1.120 43.177 42.059 -0.004 0.000 1.112 2 L HN 0.496 nan 8.230 nan 0.000 0.465 3 T N 0.925 115.384 114.554 -0.158 0.000 2.851 3 T HA -0.029 4.331 4.350 0.017 0.000 0.262 3 T C -0.155 174.234 174.700 -0.518 0.000 1.043 3 T CA 1.242 63.108 62.100 -0.390 0.000 1.140 3 T CB -0.086 68.425 68.868 -0.595 0.000 0.872 3 T HN 0.255 nan 8.240 nan 0.000 0.446 4 Y N 1.464 121.749 120.300 -0.025 0.000 2.334 4 Y HA 0.521 5.080 4.550 0.016 0.000 0.336 4 Y C 0.276 176.029 175.900 -0.244 0.000 0.960 4 Y CA -1.102 56.939 58.100 -0.098 0.000 1.164 4 Y CB 0.734 39.204 38.460 0.017 0.000 1.155 4 Y HN -0.201 nan 8.280 nan 0.000 0.478 5 R N 2.778 123.201 120.500 -0.128 0.000 2.287 5 R HA 0.642 4.992 4.340 0.017 0.000 0.316 5 R C 0.002 176.096 176.300 -0.344 0.000 1.050 5 R CA -0.485 55.551 56.100 -0.105 0.000 0.983 5 R CB 1.101 31.433 30.300 0.053 0.000 1.140 5 R HN 0.889 nan 8.270 nan 0.000 0.528 6 G N 0.723 109.140 108.800 -0.637 0.000 2.949 6 G HA2 0.662 4.632 3.960 0.017 0.000 0.285 6 G HA3 0.662 4.632 3.960 0.017 0.000 0.285 6 G C -1.045 173.677 174.900 -0.296 0.000 1.395 6 G CA -0.536 44.190 45.100 -0.624 0.000 0.901 6 G HN 0.314 nan 8.290 nan 0.000 0.519 7 V N -2.714 117.188 119.914 -0.019 0.000 3.114 7 V HA 0.724 4.854 4.120 0.017 0.000 0.308 7 V C -1.621 174.642 176.094 0.281 0.000 1.168 7 V CA -1.075 61.342 62.300 0.195 0.000 1.015 7 V CB 2.208 34.062 31.823 0.050 0.000 1.050 7 V HN 0.666 nan 8.190 nan 0.000 0.433 8 D N 3.598 124.179 120.400 0.302 0.000 2.317 8 D HA 0.260 4.910 4.640 0.017 0.000 0.234 8 D C -0.114 176.286 176.300 0.167 0.000 1.112 8 D CA -0.387 53.737 54.000 0.206 0.000 0.840 8 D CB 1.433 42.369 40.800 0.227 0.000 1.078 8 D HN 0.913 nan 8.370 nan 0.000 0.486 9 W N 4.179 125.409 121.300 -0.118 0.000 2.771 9 W HA 0.243 4.913 4.660 0.016 0.000 0.412 9 W C 0.389 176.789 176.519 -0.197 0.000 0.965 9 W CA -0.675 56.565 57.345 -0.174 0.000 2.045 9 W CB -1.451 27.913 29.460 -0.160 0.000 1.176 9 W HN 0.138 nan 8.180 nan 0.000 0.634 10 S N 1.883 117.450 115.700 -0.222 0.000 2.389 10 S HA -0.327 4.153 4.470 0.017 0.000 0.231 10 S C 1.989 176.412 174.600 -0.295 0.000 1.052 10 S CA 2.951 60.949 58.200 -0.336 0.000 1.053 10 S CB -0.714 62.211 63.200 -0.458 0.000 0.886 10 S HN 0.494 nan 8.310 nan 0.000 0.456 11 S N 1.173 116.583 115.700 -0.484 0.000 2.603 11 S HA 0.065 4.545 4.470 0.017 0.000 0.229 11 S C 1.605 175.981 174.600 -0.374 0.000 0.972 11 S CA 0.602 58.464 58.200 -0.564 0.000 0.935 11 S CB -0.499 61.898 63.200 -1.339 0.000 0.769 11 S HN 0.284 nan 8.310 nan 0.000 0.536 12 V N 1.672 121.337 119.914 -0.414 0.000 2.233 12 V HA -0.218 3.912 4.120 0.017 0.000 0.252 12 V C 2.288 178.238 176.094 -0.241 0.000 1.063 12 V CA 2.586 64.665 62.300 -0.367 0.000 1.032 12 V CB -0.760 30.611 31.823 -0.752 0.000 0.645 12 V HN 0.519 nan 8.190 nan 0.000 0.446 13 V N -0.494 119.225 119.914 -0.326 0.000 2.515 13 V HA -0.170 3.960 4.120 0.017 0.000 0.250 13 V C 2.465 178.498 176.094 -0.102 0.000 1.058 13 V CA 1.830 63.980 62.300 -0.252 0.000 1.064 13 V CB -0.119 31.411 31.823 -0.488 0.000 0.675 13 V HN 0.485 nan 8.190 nan 0.000 0.461 14 V N -0.279 119.596 119.914 -0.066 0.000 2.343 14 V HA -0.214 3.916 4.120 0.017 0.000 0.247 14 V C 2.589 178.657 176.094 -0.044 0.000 1.051 14 V CA 1.873 64.118 62.300 -0.092 0.000 1.036 14 V CB -0.527 31.181 31.823 -0.191 0.000 0.654 14 V HN 0.553 nan 8.190 nan 0.000 0.451 15 E N -0.058 120.126 120.200 -0.027 0.000 2.072 15 E HA -0.182 4.178 4.350 0.017 0.000 0.190 15 E C 2.225 178.834 176.600 0.015 0.000 0.982 15 E CA 1.043 57.485 56.400 0.070 0.000 0.803 15 E CB -0.159 29.625 29.700 0.140 0.000 0.755 15 E HN 0.709 nan 8.360 nan 0.000 0.453 16 E N 0.559 120.754 120.200 -0.009 0.000 2.110 16 E HA -0.140 4.220 4.350 0.017 0.000 0.193 16 E C 2.138 178.713 176.600 -0.043 0.000 0.988 16 E CA 0.704 57.083 56.400 -0.035 0.000 0.804 16 E CB -0.114 29.571 29.700 -0.025 0.000 0.745 16 E HN 0.111 nan 8.360 nan 0.000 0.458 17 R N 0.256 120.728 120.500 -0.047 0.000 2.189 17 R HA 0.009 4.359 4.340 0.017 0.000 0.223 17 R C 1.868 178.142 176.300 -0.043 0.000 1.092 17 R CA 0.830 56.901 56.100 -0.048 0.000 0.989 17 R CB 0.007 30.274 30.300 -0.055 0.000 0.876 17 R HN 0.051 nan 8.270 nan 0.000 0.457 18 A N -0.106 122.692 122.820 -0.036 0.000 2.251 18 A HA 0.265 4.595 4.320 0.017 0.000 0.209 18 A C 1.307 178.876 177.584 -0.025 0.000 1.187 18 A CA 0.678 52.681 52.037 -0.058 0.000 0.823 18 A CB 0.087 19.024 19.000 -0.104 0.000 0.846 18 A HN 0.410 nan 8.150 nan 0.000 0.486 19 G N -1.652 107.138 108.800 -0.017 0.000 2.176 19 G HA2 -0.191 3.779 3.960 0.017 0.000 0.232 19 G HA3 -0.191 3.779 3.960 0.017 0.000 0.232 19 G C 0.169 175.050 174.900 -0.032 0.000 0.986 19 G CA -0.017 45.074 45.100 -0.015 0.000 0.643 19 G HN 0.719 nan 8.290 nan 0.000 0.522 20 V N 1.363 121.239 119.914 -0.063 0.000 2.521 20 V HA 0.518 4.648 4.120 0.017 0.000 0.286 20 V C 0.904 176.794 176.094 -0.341 0.000 1.034 20 V CA 0.928 63.085 62.300 -0.238 0.000 1.045 20 V CB 1.600 33.173 31.823 -0.417 0.000 0.974 20 V HN 0.600 nan 8.190 nan 0.000 0.480 21 S N 5.400 120.921 115.700 -0.298 0.000 2.601 21 S HA 0.523 5.003 4.470 0.017 0.000 0.312 21 S C -0.770 173.726 174.600 -0.174 0.000 1.107 21 S CA -0.624 57.469 58.200 -0.179 0.000 1.129 21 S CB -0.019 63.143 63.200 -0.063 0.000 0.982 21 S HN 0.465 nan 8.310 nan 0.000 0.469 22 Y N 3.663 123.994 120.300 0.052 0.000 2.346 22 Y HA 0.412 4.973 4.550 0.017 0.000 0.330 22 Y C 0.894 176.876 175.900 0.136 0.000 1.178 22 Y CA -0.007 58.155 58.100 0.103 0.000 1.331 22 Y CB 0.744 39.246 38.460 0.069 0.000 1.253 22 Y HN 0.486 nan 8.280 nan 0.000 0.529 23 K N 1.976 122.600 120.400 0.373 0.000 2.426 23 K HA 0.334 4.664 4.320 0.017 0.000 0.251 23 K C -0.809 175.924 176.600 0.223 0.000 0.941 23 K CA -1.312 55.115 56.287 0.234 0.000 0.808 23 K CB 1.647 34.239 32.500 0.154 0.000 1.265 23 K HN 0.660 nan 8.250 nan 0.000 0.432 24 N N -0.901 117.881 118.700 0.137 0.000 2.294 24 N HA -0.032 4.718 4.740 0.017 0.000 0.248 24 N C 0.872 176.402 175.510 0.034 0.000 1.300 24 N CA -0.077 53.022 53.050 0.080 0.000 0.925 24 N CB -0.093 38.429 38.487 0.059 0.000 1.188 24 N HN 0.625 nan 8.380 nan 0.000 0.512 25 T N -3.302 111.249 114.554 -0.006 0.000 2.929 25 T HA -0.150 4.210 4.350 0.017 0.000 0.271 25 T C 0.776 175.475 174.700 -0.001 0.000 1.085 25 T CA 1.453 63.539 62.100 -0.022 0.000 1.125 25 T CB -0.900 67.946 68.868 -0.036 0.000 0.874 25 T HN 0.617 nan 8.240 nan 0.000 0.494 26 N N 0.940 119.647 118.700 0.012 0.000 2.467 26 N HA 0.342 5.092 4.740 0.017 0.000 0.184 26 N C 1.282 176.806 175.510 0.023 0.000 1.106 26 N CA 0.275 53.334 53.050 0.015 0.000 0.892 26 N CB 0.047 38.543 38.487 0.016 0.000 0.969 26 N HN 0.584 nan 8.380 nan 0.000 0.454 27 G N 0.498 109.318 108.800 0.034 0.000 2.131 27 G HA2 -0.233 3.738 3.960 0.017 0.000 0.223 27 G HA3 -0.233 3.738 3.960 0.017 0.000 0.223 27 G C -0.575 174.355 174.900 0.050 0.000 0.990 27 G CA -0.569 44.557 45.100 0.044 0.000 0.671 27 G HN 0.233 nan 8.290 nan 0.000 0.521 28 N N 1.076 119.807 118.700 0.052 0.000 2.434 28 N HA 0.584 5.334 4.740 0.017 0.000 0.272 28 N C 0.635 176.188 175.510 0.072 0.000 1.040 28 N CA 0.584 53.665 53.050 0.052 0.000 0.956 28 N CB 1.459 39.971 38.487 0.042 0.000 1.108 28 N HN 0.695 nan 8.380 nan 0.000 0.481 29 A N 2.461 125.322 122.820 0.068 0.000 2.546 29 A HA 0.130 4.460 4.320 0.017 0.000 0.243 29 A C 0.382 178.017 177.584 0.086 0.000 1.063 29 A CA 0.471 52.557 52.037 0.083 0.000 0.757 29 A CB 0.061 19.097 19.000 0.060 0.000 0.991 29 A HN 0.744 nan 8.150 nan 0.000 0.503 30 Q N 2.416 122.286 119.800 0.118 0.000 2.479 30 Q HA 0.445 4.795 4.340 0.017 0.000 0.276 30 Q C -3.041 173.041 176.000 0.137 0.000 0.989 30 Q CA -1.708 54.159 55.803 0.106 0.000 0.864 30 Q CB 2.006 30.800 28.738 0.094 0.000 1.444 30 Q HN 0.447 nan 8.270 nan 0.000 0.388 31 P HA -0.029 nan 4.420 nan 0.000 0.265 31 P C 0.355 177.732 177.300 0.129 0.000 1.193 31 P CA -0.142 63.034 63.100 0.126 0.000 0.765 31 P CB 0.540 32.297 31.700 0.094 0.000 0.823 32 L N 4.715 126.020 121.223 0.137 0.000 2.013 32 L HA -0.247 4.103 4.340 0.017 0.000 0.212 32 L C 2.122 179.016 176.870 0.039 0.000 1.073 32 L CA 1.978 56.829 54.840 0.018 0.000 0.753 32 L CB -1.121 40.818 42.059 -0.199 0.000 0.890 32 L HN 0.479 nan 8.230 nan 0.000 0.432 33 E N -1.004 119.251 120.200 0.091 0.000 2.118 33 E HA -0.265 4.095 4.350 0.017 0.000 0.195 33 E C 1.588 178.124 176.600 -0.107 0.000 0.992 33 E CA 1.692 58.002 56.400 -0.151 0.000 0.804 33 E CB -0.916 28.700 29.700 -0.140 0.000 0.741 33 E HN 0.629 nan 8.360 nan 0.000 0.458 34 N N 1.023 119.712 118.700 -0.017 0.000 2.270 34 N HA 0.005 4.755 4.740 0.017 0.000 0.181 34 N C 2.226 177.737 175.510 0.002 0.000 1.016 34 N CA 0.908 53.952 53.050 -0.010 0.000 0.870 34 N CB -0.150 38.348 38.487 0.019 0.000 0.979 34 N HN 0.286 nan 8.380 nan 0.000 0.431 35 I N 1.236 121.827 120.570 0.036 0.000 2.202 35 I HA -0.219 3.961 4.170 0.017 0.000 0.242 35 I C 2.134 178.270 176.117 0.032 0.000 1.091 35 I CA 0.841 62.181 61.300 0.067 0.000 1.368 35 I CB -0.239 37.859 38.000 0.162 0.000 1.058 35 I HN 0.023 nan 8.210 nan 0.000 0.410 36 L N 0.597 121.814 121.223 -0.009 0.000 2.017 36 L HA -0.219 4.131 4.340 0.017 0.000 0.208 36 L C 2.891 179.698 176.870 -0.105 0.000 1.073 36 L CA 1.489 56.281 54.840 -0.080 0.000 0.745 36 L CB -0.818 41.120 42.059 -0.202 0.000 0.894 36 L HN 0.244 nan 8.230 nan 0.000 0.432 37 A N 0.055 122.809 122.820 -0.111 0.000 1.902 37 A HA -0.178 4.152 4.320 0.017 0.000 0.217 37 A C 2.500 180.057 177.584 -0.046 0.000 1.181 37 A CA 1.764 53.746 52.037 -0.092 0.000 0.623 37 A CB -0.731 18.217 19.000 -0.087 0.000 0.818 37 A HN 0.416 nan 8.150 nan 0.000 0.443 38 A N -0.202 122.603 122.820 -0.025 0.000 2.019 38 A HA -0.128 4.202 4.320 0.017 0.000 0.219 38 A C 1.512 179.099 177.584 0.005 0.000 1.164 38 A CA 1.648 53.682 52.037 -0.006 0.000 0.644 38 A CB -0.563 18.440 19.000 0.004 0.000 0.805 38 A HN 0.603 nan 8.150 nan 0.000 0.449 39 N N -1.286 117.423 118.700 0.014 0.000 2.276 39 N HA 0.357 5.107 4.740 0.017 0.000 0.212 39 N C 0.893 176.460 175.510 0.096 0.000 1.127 39 N CA 0.895 53.977 53.050 0.052 0.000 0.834 39 N CB 0.654 39.187 38.487 0.076 0.000 1.014 39 N HN 0.528 nan 8.380 nan 0.000 0.491 40 G N -1.026 107.801 108.800 0.045 0.000 2.213 40 G HA2 -0.268 3.702 3.960 0.017 0.000 0.236 40 G HA3 -0.268 3.702 3.960 0.017 0.000 0.236 40 G C 0.059 174.967 174.900 0.013 0.000 0.991 40 G CA -0.103 45.033 45.100 0.060 0.000 0.629 40 G HN 0.165 nan 8.290 nan 0.000 0.517 41 V N 2.405 122.260 119.914 -0.100 0.000 2.655 41 V HA 0.347 4.477 4.120 0.017 0.000 0.300 41 V C 1.228 177.216 176.094 -0.177 0.000 1.044 41 V CA 0.979 63.117 62.300 -0.270 0.000 1.095 41 V CB 1.338 32.903 31.823 -0.430 0.000 0.952 41 V HN 0.693 nan 8.190 nan 0.000 0.485 42 N N 1.452 120.059 118.700 -0.155 0.000 2.159 42 N HA 0.093 4.843 4.740 0.017 0.000 0.217 42 N C -0.079 175.399 175.510 -0.053 0.000 1.223 42 N CA -0.185 52.809 53.050 -0.094 0.000 0.896 42 N CB 1.063 39.513 38.487 -0.062 0.000 1.064 42 N HN 0.568 nan 8.380 nan 0.000 0.518 43 T N 0.329 114.840 114.554 -0.071 0.000 3.041 43 T HA 0.514 4.874 4.350 0.017 0.000 0.321 43 T C -1.023 173.708 174.700 0.051 0.000 1.184 43 T CA -0.757 61.385 62.100 0.069 0.000 1.050 43 T CB 2.264 71.321 68.868 0.314 0.000 1.159 43 T HN 0.129 nan 8.240 nan 0.000 0.469 44 V N 0.706 120.635 119.914 0.025 0.000 2.555 44 V HA 0.787 4.917 4.120 0.017 0.000 0.302 44 V C -0.179 175.988 176.094 0.122 0.000 1.038 44 V CA -1.201 61.062 62.300 -0.061 0.000 0.887 44 V CB 1.775 33.208 31.823 -0.651 0.000 0.991 44 V HN 0.902 nan 8.190 nan 0.000 0.434 45 R N 2.864 123.430 120.500 0.111 0.000 2.428 45 R HA 0.651 5.002 4.340 0.017 0.000 0.294 45 R C -0.797 175.476 176.300 -0.045 0.000 1.000 45 R CA -0.429 55.540 56.100 -0.219 0.000 0.960 45 R CB 1.415 31.371 30.300 -0.573 0.000 1.076 45 R HN 0.946 nan 8.270 nan 0.000 0.475 46 Q N 3.598 123.309 119.800 -0.149 0.000 2.305 46 Q HA 0.282 4.632 4.340 0.017 0.000 0.271 46 Q C -1.131 174.745 176.000 -0.206 0.000 1.046 46 Q CA -0.963 54.783 55.803 -0.095 0.000 0.798 46 Q CB 2.790 31.531 28.738 0.005 0.000 1.286 46 Q HN 0.612 nan 8.270 nan 0.000 0.435 47 R N 0.145 120.469 120.500 -0.293 0.000 2.390 47 R HA 0.564 4.914 4.340 0.017 0.000 0.291 47 R C -0.749 175.278 176.300 -0.455 0.000 1.070 47 R CA -0.550 55.314 56.100 -0.393 0.000 1.014 47 R CB 0.642 30.535 30.300 -0.680 0.000 1.007 47 R HN 0.187 nan 8.270 nan 0.000 0.466 48 V N 3.519 123.288 119.914 -0.241 0.000 2.409 48 V HA 0.328 4.458 4.120 0.017 0.000 0.291 48 V C -0.726 175.504 176.094 0.227 0.000 1.020 48 V CA -0.754 61.513 62.300 -0.056 0.000 0.848 48 V CB 1.031 32.870 31.823 0.027 0.000 0.990 48 V HN 0.664 nan 8.190 nan 0.000 0.430 49 W N 3.146 124.411 121.300 -0.059 0.000 2.578 49 W HA 0.613 5.283 4.660 0.016 0.000 0.346 49 W C 0.967 177.503 176.519 0.027 0.000 1.075 49 W CA -1.149 56.147 57.345 -0.081 0.000 1.233 49 W CB 1.318 30.666 29.460 -0.186 0.000 1.358 49 W HN 0.302 nan 8.180 nan 0.000 0.574 50 V N 1.858 121.865 119.914 0.156 0.000 2.221 50 V HA -0.198 3.932 4.120 0.017 0.000 0.242 50 V C 0.746 176.917 176.094 0.128 0.000 1.041 50 V CA 1.604 63.957 62.300 0.088 0.000 0.995 50 V CB -0.413 31.224 31.823 -0.310 0.000 0.635 50 V HN 0.515 nan 8.190 nan 0.000 0.448 51 N N 0.182 118.900 118.700 0.030 0.000 2.672 51 N HA 0.245 4.995 4.740 0.017 0.000 0.295 51 N C -2.791 172.733 175.510 0.022 0.000 1.924 51 N CA -0.757 52.319 53.050 0.044 0.000 0.851 51 N CB 1.122 39.627 38.487 0.029 0.000 1.281 51 N HN 0.386 nan 8.380 nan 0.000 0.494 52 P HA 0.042 nan 4.420 nan 0.000 0.265 52 P C 0.844 178.156 177.300 0.019 0.000 1.193 52 P CA 0.009 63.152 63.100 0.072 0.000 0.765 52 P CB 1.334 33.157 31.700 0.206 0.000 0.823 53 A N 4.386 127.209 122.820 0.005 0.000 1.892 53 A HA -0.236 4.094 4.320 0.017 0.000 0.218 53 A C 1.503 179.078 177.584 -0.016 0.000 1.188 53 A CA 2.302 54.336 52.037 -0.005 0.000 0.631 53 A CB -1.314 17.682 19.000 -0.005 0.000 0.822 53 A HN 0.642 nan 8.150 nan 0.000 0.447 54 D N -2.529 117.854 120.400 -0.028 0.000 2.349 54 D HA 0.309 4.959 4.640 0.017 0.000 0.224 54 D C 1.199 177.438 176.300 -0.101 0.000 1.029 54 D CA 1.045 55.009 54.000 -0.059 0.000 0.879 54 D CB -0.483 40.277 40.800 -0.068 0.000 0.906 54 D HN 0.812 nan 8.370 nan 0.000 0.528 55 G N 0.037 108.780 108.800 -0.094 0.000 2.284 55 G HA2 -0.342 3.629 3.960 0.017 0.000 0.261 55 G HA3 -0.342 3.629 3.960 0.017 0.000 0.261 55 G C 0.196 174.925 174.900 -0.286 0.000 0.997 55 G CA 0.073 45.102 45.100 -0.118 0.000 0.621 55 G HN 0.434 nan 8.290 nan 0.000 0.534 56 N N 0.751 119.149 118.700 -0.504 0.000 2.412 56 N HA 0.268 5.018 4.740 0.017 0.000 0.258 56 N C 0.732 175.401 175.510 -1.402 0.000 1.236 56 N CA 1.051 53.380 53.050 -1.202 0.000 0.882 56 N CB 0.004 37.656 38.487 -1.393 0.000 1.066 56 N HN 0.500 nan 8.380 nan 0.000 0.465 57 Y N -2.813 116.621 120.300 -1.443 0.000 4.841 57 Y HA -0.327 4.233 4.550 0.016 0.000 0.242 57 Y C 0.916 176.526 175.900 -0.483 0.000 1.002 57 Y CA 0.370 57.814 58.100 -1.094 0.000 2.011 57 Y CB -2.684 34.815 38.460 -1.602 0.000 1.554 57 Y HN 0.679 nan 8.280 nan 0.000 0.618 58 N N -0.651 117.948 118.700 -0.168 0.000 2.327 58 N HA 0.333 5.083 4.740 0.017 0.000 0.257 58 N C 1.085 176.649 175.510 0.089 0.000 1.281 58 N CA -0.292 52.778 53.050 0.033 0.000 0.942 58 N CB 0.748 39.262 38.487 0.044 0.000 1.199 58 N HN 0.070 nan 8.380 nan 0.000 0.532 59 L N 0.422 121.725 121.223 0.135 0.000 2.042 59 L HA -0.179 4.171 4.340 0.017 0.000 0.210 59 L C 1.598 178.517 176.870 0.081 0.000 1.076 59 L CA 1.854 56.766 54.840 0.120 0.000 0.749 59 L CB -0.946 41.194 42.059 0.135 0.000 0.893 59 L HN 0.622 nan 8.230 nan 0.000 0.432 60 D N -1.753 118.690 120.400 0.071 0.000 2.117 60 D HA -0.266 4.384 4.640 0.017 0.000 0.197 60 D C 2.015 178.332 176.300 0.029 0.000 0.987 60 D CA 1.547 55.571 54.000 0.039 0.000 0.829 60 D CB -0.310 40.508 40.800 0.029 0.000 0.961 60 D HN 0.472 nan 8.370 nan 0.000 0.460 61 Y N 1.939 122.181 120.300 -0.096 0.000 2.165 61 Y HA -0.191 4.369 4.550 0.016 0.000 0.286 61 Y C 1.936 177.748 175.900 -0.146 0.000 1.155 61 Y CA 1.555 59.563 58.100 -0.153 0.000 1.164 61 Y CB -0.235 38.092 38.460 -0.223 0.000 0.978 61 Y HN -0.077 nan 8.280 nan 0.000 0.513 62 N N 0.311 119.090 118.700 0.133 0.000 2.188 62 N HA -0.147 4.603 4.740 0.017 0.000 0.184 62 N C 1.924 177.422 175.510 -0.019 0.000 1.018 62 N CA 1.684 54.762 53.050 0.046 0.000 0.858 62 N CB -0.170 38.344 38.487 0.046 0.000 0.989 62 N HN 0.442 nan 8.380 nan 0.000 0.426 63 I N 1.210 121.772 120.570 -0.013 0.000 2.315 63 I HA -0.197 3.983 4.170 0.017 0.000 0.248 63 I C 2.408 178.498 176.117 -0.045 0.000 1.117 63 I CA 0.591 61.882 61.300 -0.015 0.000 1.404 63 I CB -0.214 37.785 38.000 -0.003 0.000 1.071 63 I HN 0.039 nan 8.210 nan 0.000 0.419 64 A N 1.659 124.419 122.820 -0.100 0.000 1.877 64 A HA -0.205 4.125 4.320 0.017 0.000 0.216 64 A C 2.286 179.783 177.584 -0.146 0.000 1.186 64 A CA 2.020 53.974 52.037 -0.139 0.000 0.620 64 A CB -0.894 17.976 19.000 -0.217 0.000 0.822 64 A HN 0.589 nan 8.150 nan 0.000 0.443 65 I N -3.189 117.245 120.570 -0.227 0.000 2.617 65 I HA 0.095 4.275 4.170 0.017 0.000 0.256 65 I C 2.332 178.541 176.117 0.153 0.000 1.167 65 I CA 1.130 62.335 61.300 -0.157 0.000 1.469 65 I CB -0.455 37.231 38.000 -0.524 0.000 1.098 65 I HN 0.173 nan 8.210 nan 0.000 0.436 66 A N 2.146 125.020 122.820 0.092 0.000 1.933 66 A HA -0.160 4.170 4.320 0.017 0.000 0.218 66 A C 2.386 180.024 177.584 0.090 0.000 1.175 66 A CA 1.697 53.810 52.037 0.126 0.000 0.628 66 A CB -0.507 18.533 19.000 0.065 0.000 0.814 66 A HN 0.458 nan 8.150 nan 0.000 0.444 67 K N -0.620 119.810 120.400 0.049 0.000 2.097 67 K HA -0.115 4.215 4.320 0.017 0.000 0.206 67 K C 2.295 178.925 176.600 0.050 0.000 1.049 67 K CA 1.473 57.780 56.287 0.033 0.000 0.933 67 K CB -0.166 32.339 32.500 0.008 0.000 0.717 67 K HN 0.395 nan 8.250 nan 0.000 0.442 68 R N 0.261 120.813 120.500 0.086 0.000 2.075 68 R HA -0.063 4.287 4.340 0.017 0.000 0.232 68 R C 2.380 178.747 176.300 0.112 0.000 1.126 68 R CA 1.186 57.358 56.100 0.119 0.000 0.963 68 R CB -0.285 30.128 30.300 0.188 0.000 0.858 68 R HN 0.176 nan 8.270 nan 0.000 0.435 69 A N 1.540 124.443 122.820 0.139 0.000 1.877 69 A HA -0.220 4.110 4.320 0.017 0.000 0.216 69 A C 2.055 179.610 177.584 -0.048 0.000 1.186 69 A CA 1.543 53.547 52.037 -0.055 0.000 0.620 69 A CB -0.414 18.545 19.000 -0.069 0.000 0.822 69 A HN 0.236 nan 8.150 nan 0.000 0.443 70 K N -0.215 120.186 120.400 0.003 0.000 2.063 70 K HA -0.135 4.195 4.320 0.017 0.000 0.208 70 K C 2.021 178.616 176.600 -0.008 0.000 1.048 70 K CA 1.388 57.674 56.287 -0.001 0.000 0.928 70 K CB -0.346 32.162 32.500 0.014 0.000 0.713 70 K HN 0.362 nan 8.250 nan 0.000 0.442 71 A N 0.454 123.275 122.820 0.001 0.000 2.067 71 A HA -0.002 4.328 4.320 0.017 0.000 0.219 71 A C 1.990 179.566 177.584 -0.012 0.000 1.158 71 A CA 1.543 53.580 52.037 -0.000 0.000 0.661 71 A CB -0.393 18.613 19.000 0.010 0.000 0.801 71 A HN 0.461 nan 8.150 nan 0.000 0.452 72 A N -1.842 120.960 122.820 -0.030 0.000 2.275 72 A HA 0.447 4.777 4.320 0.017 0.000 0.212 72 A C 1.615 179.163 177.584 -0.060 0.000 1.201 72 A CA 0.991 52.998 52.037 -0.050 0.000 0.843 72 A CB -0.779 18.169 19.000 -0.086 0.000 0.873 72 A HN 1.788 nan 8.150 nan 0.000 0.492 73 G N -0.831 107.941 108.800 -0.048 0.000 2.147 73 G HA2 -0.203 3.767 3.960 0.017 0.000 0.244 73 G HA3 -0.203 3.767 3.960 0.017 0.000 0.244 73 G C -0.054 174.812 174.900 -0.056 0.000 1.005 73 G CA 0.367 45.441 45.100 -0.043 0.000 0.713 73 G HN 0.460 nan 8.290 nan 0.000 0.515 74 L N 0.607 121.781 121.223 -0.081 0.000 2.309 74 L HA 0.688 5.038 4.340 0.017 0.000 0.282 74 L C 1.309 178.152 176.870 -0.046 0.000 1.036 74 L CA -0.537 54.243 54.840 -0.100 0.000 0.806 74 L CB 1.484 43.415 42.059 -0.213 0.000 1.220 74 L HN 0.184 nan 8.230 nan 0.000 0.429 75 G N 1.859 110.661 108.800 0.004 0.000 2.572 75 G HA2 0.475 4.445 3.960 0.017 0.000 0.261 75 G HA3 0.475 4.445 3.960 0.017 0.000 0.261 75 G C -0.645 174.298 174.900 0.072 0.000 1.197 75 G CA -0.310 44.828 45.100 0.063 0.000 0.870 75 G HN 0.320 nan 8.290 nan 0.000 0.548 76 V N 1.348 121.316 119.914 0.090 0.000 2.540 76 V HA 0.311 4.441 4.120 0.017 0.000 0.302 76 V C -1.148 175.030 176.094 0.140 0.000 1.035 76 V CA -0.884 61.477 62.300 0.102 0.000 0.873 76 V CB 1.596 33.464 31.823 0.074 0.000 0.992 76 V HN 0.672 nan 8.190 nan 0.000 0.428 77 Y N 6.065 126.347 120.300 -0.030 0.000 2.402 77 Y HA 0.559 5.119 4.550 0.017 0.000 0.332 77 Y C -0.653 175.155 175.900 -0.153 0.000 0.960 77 Y CA -2.153 55.866 58.100 -0.134 0.000 1.228 77 Y CB 0.923 39.223 38.460 -0.267 0.000 1.120 77 Y HN 0.422 nan 8.280 nan 0.000 0.491 78 I N 6.021 126.682 120.570 0.151 0.000 2.352 78 I HA 0.100 4.281 4.170 0.017 0.000 0.290 78 I C -0.134 175.911 176.117 -0.120 0.000 1.036 78 I CA -0.118 61.103 61.300 -0.132 0.000 1.336 78 I CB 1.023 38.809 38.000 -0.356 0.000 1.407 78 I HN 0.575 nan 8.210 nan 0.000 0.497 79 D N 7.405 127.683 120.400 -0.203 0.000 2.472 79 D HA 0.246 4.896 4.640 0.017 0.000 0.234 79 D C -0.758 175.536 176.300 -0.010 0.000 1.088 79 D CA -0.412 53.563 54.000 -0.041 0.000 0.882 79 D CB 0.200 40.974 40.800 -0.042 0.000 1.037 79 D HN 0.011 nan 8.370 nan 0.000 0.520 80 F N 2.506 122.458 119.950 0.003 0.000 2.471 80 F HA 0.168 4.704 4.527 0.016 0.000 0.365 80 F C 1.908 177.602 175.800 -0.176 0.000 1.095 80 F CA -0.024 57.864 58.000 -0.187 0.000 1.174 80 F CB 0.773 39.368 39.000 -0.676 0.000 1.105 80 F HN 0.512 nan 8.300 nan 0.000 0.535 81 H N 3.059 122.161 119.070 0.053 0.000 2.551 81 H HA -0.040 4.526 4.556 0.016 0.000 0.266 81 H C -0.006 175.319 175.328 -0.005 0.000 0.964 81 H CA 0.123 56.191 56.048 0.033 0.000 1.180 81 H CB 0.155 29.987 29.762 0.117 0.000 1.408 81 H HN 0.552 nan 8.280 nan 0.000 0.563 82 Y N 0.972 121.368 120.300 0.160 0.000 3.037 82 Y HA -0.248 4.311 4.550 0.016 0.000 0.204 82 Y C 0.318 176.004 175.900 -0.357 0.000 1.275 82 Y CA 0.660 58.673 58.100 -0.144 0.000 1.066 82 Y CB -1.997 36.444 38.460 -0.031 0.000 1.305 82 Y HN 0.088 nan 8.280 nan 0.000 0.499 83 S N -1.317 114.234 115.700 -0.248 0.000 2.611 83 S HA 0.495 4.975 4.470 0.017 0.000 0.268 83 S C 0.216 174.548 174.600 -0.447 0.000 1.156 83 S CA -0.576 57.382 58.200 -0.404 0.000 0.817 83 S CB 1.266 64.246 63.200 -0.366 0.000 1.122 83 S HN 0.109 nan 8.310 nan 0.000 0.466 84 D N 1.130 121.249 120.400 -0.467 0.000 2.349 84 D HA 0.208 4.858 4.640 0.017 0.000 0.215 84 D C 0.626 176.517 176.300 -0.682 0.000 1.016 84 D CA 0.724 54.496 54.000 -0.380 0.000 0.870 84 D CB 0.711 41.351 40.800 -0.266 0.000 0.917 84 D HN 0.426 nan 8.370 nan 0.000 0.524 85 T N -1.711 112.193 114.554 -1.082 0.000 2.647 85 T HA 0.289 4.649 4.350 0.017 0.000 0.295 85 T C -1.404 172.324 174.700 -1.619 0.000 1.126 85 T CA -0.802 60.245 62.100 -1.756 0.000 1.040 85 T CB 0.225 68.624 68.868 -0.782 0.000 1.472 85 T HN -0.092 nan 8.240 nan 0.000 0.500 86 W N 1.866 122.571 121.300 -0.992 0.000 2.435 86 W HA 0.418 5.088 4.660 0.018 0.000 0.337 86 W C 0.530 176.945 176.519 -0.172 0.000 1.300 86 W CA -0.162 57.058 57.345 -0.208 0.000 1.298 86 W CB -0.123 29.309 29.460 -0.046 0.000 1.217 86 W HN 0.686 nan 8.180 nan 0.000 0.565 87 A N 3.962 126.934 122.820 0.252 0.000 2.303 87 A HA 0.710 5.040 4.320 0.017 0.000 0.320 87 A C -0.681 176.825 177.584 -0.129 0.000 1.192 87 A CA -0.589 51.398 52.037 -0.083 0.000 0.821 87 A CB 0.715 19.592 19.000 -0.205 0.000 1.188 87 A HN 0.629 nan 8.150 nan 0.000 0.492 88 D N 1.357 121.676 120.400 -0.136 0.000 2.759 88 D HA 0.492 5.143 4.640 0.017 0.000 0.321 88 D C -2.741 173.487 176.300 -0.120 0.000 1.267 88 D CA -1.261 52.663 54.000 -0.126 0.000 0.933 88 D CB 0.363 41.126 40.800 -0.062 0.000 1.431 88 D HN 0.047 nan 8.370 nan 0.000 0.504 89 P HA 0.033 nan 4.420 nan 0.000 0.223 89 P C 0.624 178.016 177.300 0.154 0.000 1.144 89 P CA 1.797 64.918 63.100 0.035 0.000 0.783 89 P CB 0.118 31.820 31.700 0.003 0.000 0.771 90 A N -2.296 120.558 122.820 0.058 0.000 2.390 90 A HA 0.174 4.504 4.320 0.017 0.000 0.232 90 A C -0.229 177.066 177.584 -0.481 0.000 1.233 90 A CA 0.229 52.251 52.037 -0.026 0.000 0.907 90 A CB -0.466 18.456 19.000 -0.130 0.000 0.967 90 A HN 0.194 nan 8.150 nan 0.000 0.512 91 H N -0.620 118.243 119.070 -0.344 0.000 3.149 91 H HA 0.467 5.033 4.556 0.017 0.000 0.334 91 H C -1.046 173.775 175.328 -0.845 0.000 1.000 91 H CA -0.444 55.280 56.048 -0.541 0.000 1.415 91 H CB 1.002 30.622 29.762 -0.236 0.000 1.819 91 H HN 0.063 nan 8.280 nan 0.000 0.486 92 Q N 2.607 121.663 119.800 -1.239 0.000 3.048 92 Q HA 0.190 4.540 4.340 0.017 0.000 0.337 92 Q C -0.563 175.061 176.000 -0.628 0.000 0.845 92 Q CA -0.291 54.903 55.803 -1.015 0.000 0.942 92 Q CB 1.232 29.044 28.738 -1.543 0.000 1.454 92 Q HN 0.656 nan 8.270 nan 0.000 0.392 93 T N 1.511 115.840 114.554 -0.374 0.000 2.853 93 T HA 0.136 4.496 4.350 0.017 0.000 0.298 93 T C 0.636 175.198 174.700 -0.231 0.000 0.978 93 T CA -0.143 61.829 62.100 -0.214 0.000 1.152 93 T CB 0.223 68.990 68.868 -0.168 0.000 0.914 93 T HN 0.318 nan 8.240 nan 0.000 0.539 94 M N 5.914 125.425 119.600 -0.149 0.000 2.261 94 M HA 0.147 4.637 4.480 0.017 0.000 0.350 94 M C -2.313 173.796 176.300 -0.318 0.000 1.343 94 M CA -1.497 53.697 55.300 -0.176 0.000 1.003 94 M CB 0.012 32.591 32.600 -0.034 0.000 1.848 94 M HN 0.251 nan 8.290 nan 0.000 0.456 95 P HA 0.168 nan 4.420 nan 0.000 0.268 95 P C -1.322 175.716 177.300 -0.437 0.000 1.205 95 P CA -0.120 62.516 63.100 -0.773 0.000 0.771 95 P CB 0.461 31.122 31.700 -1.733 0.000 0.858 96 A N 2.933 125.605 122.820 -0.246 0.000 2.540 96 A HA 0.417 4.748 4.320 0.017 0.000 0.239 96 A C 1.577 179.189 177.584 0.046 0.000 1.061 96 A CA 0.828 52.820 52.037 -0.075 0.000 0.758 96 A CB -1.285 17.684 19.000 -0.051 0.000 0.991 96 A HN 0.867 nan 8.150 nan 0.000 0.502 97 G N 0.512 109.378 108.800 0.110 0.000 2.225 97 G HA2 -0.231 3.739 3.960 0.017 0.000 0.254 97 G HA3 -0.231 3.739 3.960 0.017 0.000 0.254 97 G C -0.047 175.037 174.900 0.306 0.000 0.988 97 G CA 0.334 45.546 45.100 0.186 0.000 0.625 97 G HN 0.763 nan 8.290 nan 0.000 0.527 98 W N 3.032 124.317 121.300 -0.025 0.000 2.261 98 W HA 0.579 5.250 4.660 0.018 0.000 0.323 98 W C -1.210 175.304 176.519 -0.009 0.000 1.243 98 W CA -2.124 55.206 57.345 -0.025 0.000 1.210 98 W CB 0.153 29.584 29.460 -0.048 0.000 1.149 98 W HN 0.062 nan 8.180 nan 0.000 0.562 99 P HA 0.141 nan 4.420 nan 0.000 0.274 99 P C 0.095 177.465 177.300 0.117 0.000 1.231 99 P CA -0.080 63.081 63.100 0.102 0.000 0.790 99 P CB 1.604 33.335 31.700 0.051 0.000 0.951 100 S N -0.514 115.238 115.700 0.087 0.000 2.456 100 S HA -0.026 4.454 4.470 0.017 0.000 0.224 100 S C 0.696 175.332 174.600 0.060 0.000 1.035 100 S CA 0.137 58.385 58.200 0.078 0.000 0.940 100 S CB -0.361 62.875 63.200 0.060 0.000 0.799 100 S HN 0.693 nan 8.310 nan 0.000 0.508 101 D N 1.840 122.268 120.400 0.048 0.000 2.424 101 D HA -0.002 4.648 4.640 0.017 0.000 0.244 101 D C 1.181 177.504 176.300 0.038 0.000 1.134 101 D CA -0.279 53.742 54.000 0.034 0.000 0.881 101 D CB 1.008 41.824 40.800 0.027 0.000 1.191 101 D HN 0.025 nan 8.370 nan 0.000 0.445 102 I N 2.117 122.703 120.570 0.027 0.000 2.194 102 I HA -0.328 3.852 4.170 0.017 0.000 0.246 102 I C 1.320 177.453 176.117 0.026 0.000 1.093 102 I CA 1.768 63.084 61.300 0.027 0.000 1.355 102 I CB -0.359 37.647 38.000 0.010 0.000 1.046 102 I HN 0.364 nan 8.210 nan 0.000 0.413 103 D N 0.541 120.948 120.400 0.012 0.000 2.087 103 D HA -0.187 4.463 4.640 0.017 0.000 0.192 103 D C 2.009 178.338 176.300 0.049 0.000 0.993 103 D CA 1.533 55.533 54.000 -0.001 0.000 0.828 103 D CB -0.474 40.311 40.800 -0.024 0.000 0.968 103 D HN 0.398 nan 8.370 nan 0.000 0.448 104 N N 0.060 118.805 118.700 0.075 0.000 2.270 104 N HA -0.092 4.658 4.740 0.017 0.000 0.181 104 N C 1.847 177.415 175.510 0.097 0.000 1.016 104 N CA 0.222 53.351 53.050 0.131 0.000 0.870 104 N CB -0.201 38.344 38.487 0.096 0.000 0.979 104 N HN 0.143 nan 8.380 nan 0.000 0.431 105 L N 1.296 122.557 121.223 0.064 0.000 2.056 105 L HA -0.016 4.334 4.340 0.017 0.000 0.207 105 L C 2.077 178.969 176.870 0.037 0.000 1.078 105 L CA 1.526 56.392 54.840 0.043 0.000 0.749 105 L CB -0.807 41.303 42.059 0.086 0.000 0.901 105 L HN -0.040 nan 8.230 nan 0.000 0.433 106 S N -1.313 114.433 115.700 0.077 0.000 2.382 106 S HA -0.218 4.262 4.470 0.017 0.000 0.228 106 S C 1.548 176.257 174.600 0.181 0.000 1.027 106 S CA 1.396 59.655 58.200 0.098 0.000 0.991 106 S CB -0.654 62.591 63.200 0.075 0.000 0.823 106 S HN 0.676 nan 8.310 nan 0.000 0.469 107 W N 2.656 123.925 121.300 -0.052 0.000 2.418 107 W HA 0.096 4.764 4.660 0.013 0.000 0.292 107 W C 2.160 178.642 176.519 -0.061 0.000 1.213 107 W CA 0.712 58.032 57.345 -0.042 0.000 1.283 107 W CB -0.531 28.890 29.460 -0.065 0.000 1.119 107 W HN 0.058 nan 8.180 nan 0.000 0.542 108 K N 0.584 120.942 120.400 -0.070 0.000 2.026 108 K HA -0.175 4.155 4.320 0.017 0.000 0.208 108 K C 2.087 178.388 176.600 -0.499 0.000 1.048 108 K CA 1.398 57.415 56.287 -0.451 0.000 0.929 108 K CB -1.229 30.847 32.500 -0.706 0.000 0.713 108 K HN 0.231 nan 8.250 nan 0.000 0.439 109 L N 0.482 121.508 121.223 -0.328 0.000 2.046 109 L HA -0.179 4.171 4.340 0.017 0.000 0.208 109 L C 2.306 179.171 176.870 -0.009 0.000 1.077 109 L CA 1.777 56.499 54.840 -0.197 0.000 0.747 109 L CB -0.895 41.097 42.059 -0.111 0.000 0.896 109 L HN 0.289 nan 8.230 nan 0.000 0.432 110 Y N 0.216 120.501 120.300 -0.026 0.000 2.145 110 Y HA -0.259 4.300 4.550 0.014 0.000 0.286 110 Y C 2.383 178.284 175.900 0.002 0.000 1.145 110 Y CA 2.062 60.193 58.100 0.051 0.000 1.148 110 Y CB -0.314 38.248 38.460 0.169 0.000 0.981 110 Y HN 0.319 nan 8.280 nan 0.000 0.507 111 N N -0.270 118.450 118.700 0.033 0.000 2.069 111 N HA -0.261 4.489 4.740 0.017 0.000 0.191 111 N C 1.732 177.150 175.510 -0.153 0.000 1.031 111 N CA 1.874 54.846 53.050 -0.130 0.000 0.852 111 N CB -1.211 37.134 38.487 -0.236 0.000 1.018 111 N HN 0.600 nan 8.380 nan 0.000 0.423 112 Y N 1.768 121.934 120.300 -0.224 0.000 2.128 112 Y HA -0.201 4.360 4.550 0.019 0.000 0.284 112 Y C 2.249 178.089 175.900 -0.100 0.000 1.154 112 Y CA 1.932 59.970 58.100 -0.105 0.000 1.149 112 Y CB -0.746 37.719 38.460 0.010 0.000 0.976 112 Y HN -0.005 nan 8.280 nan 0.000 0.505 113 T N 1.414 115.839 114.554 -0.216 0.000 2.708 113 T HA -0.187 4.173 4.350 0.017 0.000 0.266 113 T C 1.785 176.299 174.700 -0.311 0.000 1.037 113 T CA 1.472 63.357 62.100 -0.359 0.000 1.146 113 T CB -0.698 68.089 68.868 -0.135 0.000 0.865 113 T HN 0.339 nan 8.240 nan 0.000 0.435 114 L N 1.809 122.825 121.223 -0.345 0.000 2.012 114 L HA -0.084 4.267 4.340 0.017 0.000 0.210 114 L C 2.075 178.825 176.870 -0.200 0.000 1.073 114 L CA 2.097 56.749 54.840 -0.314 0.000 0.748 114 L CB -0.921 40.849 42.059 -0.481 0.000 0.891 114 L HN 0.195 nan 8.230 nan 0.000 0.431 115 D N -0.700 119.574 120.400 -0.210 0.000 2.104 115 D HA -0.208 4.442 4.640 0.017 0.000 0.194 115 D C 2.106 178.324 176.300 -0.137 0.000 0.994 115 D CA 1.635 55.547 54.000 -0.148 0.000 0.830 115 D CB -0.113 40.607 40.800 -0.132 0.000 0.959 115 D HN 0.464 nan 8.370 nan 0.000 0.452 116 A N 0.494 123.173 122.820 -0.235 0.000 1.883 116 A HA -0.007 4.323 4.320 0.017 0.000 0.217 116 A C 2.413 180.004 177.584 0.011 0.000 1.186 116 A CA 2.392 54.355 52.037 -0.124 0.000 0.624 116 A CB -1.240 17.639 19.000 -0.202 0.000 0.822 116 A HN 0.360 nan 8.150 nan 0.000 0.444 117 A N 0.233 123.058 122.820 0.010 0.000 1.908 117 A HA -0.217 4.113 4.320 0.017 0.000 0.218 117 A C 1.934 179.526 177.584 0.014 0.000 1.181 117 A CA 1.876 53.941 52.037 0.047 0.000 0.627 117 A CB -0.653 18.363 19.000 0.027 0.000 0.818 117 A HN 0.556 nan 8.150 nan 0.000 0.445 118 N N -0.021 118.670 118.700 -0.016 0.000 2.188 118 N HA -0.109 4.641 4.740 0.017 0.000 0.184 118 N C 1.594 177.103 175.510 -0.001 0.000 1.018 118 N CA 1.449 54.494 53.050 -0.009 0.000 0.858 118 N CB -0.323 38.152 38.487 -0.021 0.000 0.989 118 N HN 0.574 nan 8.380 nan 0.000 0.426 119 K N 0.573 120.971 120.400 -0.003 0.000 2.097 119 K HA 0.025 4.355 4.320 0.017 0.000 0.205 119 K C 2.074 178.683 176.600 0.014 0.000 1.050 119 K CA 0.558 56.848 56.287 0.005 0.000 0.938 119 K CB -0.077 32.427 32.500 0.006 0.000 0.718 119 K HN 0.117 nan 8.250 nan 0.000 0.442 120 L N 0.750 121.986 121.223 0.022 0.000 2.027 120 L HA -0.222 4.128 4.340 0.017 0.000 0.206 120 L C 2.751 179.633 176.870 0.020 0.000 1.074 120 L CA 1.125 55.980 54.840 0.025 0.000 0.745 120 L CB -0.365 41.715 42.059 0.035 0.000 0.898 120 L HN 0.167 nan 8.230 nan 0.000 0.433 121 Q N 0.637 120.449 119.800 0.019 0.000 2.061 121 Q HA -0.225 4.125 4.340 0.017 0.000 0.204 121 Q C 1.852 177.860 176.000 0.013 0.000 0.984 121 Q CA 1.925 57.737 55.803 0.016 0.000 0.846 121 Q CB -0.247 28.500 28.738 0.015 0.000 0.902 121 Q HN 0.364 nan 8.270 nan 0.000 0.421 122 N N -0.278 118.429 118.700 0.011 0.000 2.364 122 N HA -0.067 4.683 4.740 0.017 0.000 0.183 122 N C 0.705 176.220 175.510 0.009 0.000 1.022 122 N CA 1.193 54.249 53.050 0.009 0.000 0.883 122 N CB -0.248 38.243 38.487 0.007 0.000 0.965 122 N HN 0.413 nan 8.380 nan 0.000 0.438 123 A N -0.451 122.375 122.820 0.010 0.000 2.345 123 A HA 0.479 4.809 4.320 0.017 0.000 0.225 123 A C 1.388 178.977 177.584 0.009 0.000 1.243 123 A CA 0.459 52.501 52.037 0.008 0.000 0.875 123 A CB -0.251 18.754 19.000 0.008 0.000 0.929 123 A HN 0.236 nan 8.150 nan 0.000 0.502 124 G N -0.487 108.320 108.800 0.011 0.000 2.143 124 G HA2 -0.184 3.786 3.960 0.017 0.000 0.248 124 G HA3 -0.184 3.786 3.960 0.017 0.000 0.248 124 G C -0.114 174.796 174.900 0.015 0.000 0.991 124 G CA 0.298 45.405 45.100 0.012 0.000 0.689 124 G HN 0.355 nan 8.290 nan 0.000 0.522 125 I N 0.595 121.176 120.570 0.017 0.000 2.328 125 I HA 0.402 4.582 4.170 0.017 0.000 0.287 125 I C -0.026 176.105 176.117 0.023 0.000 1.012 125 I CA -0.692 60.621 61.300 0.021 0.000 1.195 125 I CB 1.325 39.338 38.000 0.022 0.000 1.350 125 I HN 0.063 nan 8.210 nan 0.000 0.464 126 Q N 7.765 127.580 119.800 0.025 0.000 2.508 126 Q HA 0.363 4.713 4.340 0.017 0.000 0.247 126 Q C -2.257 173.762 176.000 0.032 0.000 1.047 126 Q CA -1.511 54.309 55.803 0.027 0.000 0.783 126 Q CB 1.122 29.875 28.738 0.026 0.000 1.172 126 Q HN 0.392 nan 8.270 nan 0.000 0.515 127 P HA -0.063 nan 4.420 nan 0.000 0.267 127 P C 0.407 177.727 177.300 0.032 0.000 1.200 127 P CA 0.114 63.233 63.100 0.033 0.000 0.772 127 P CB 1.160 32.869 31.700 0.016 0.000 0.855 128 T N -0.328 114.254 114.554 0.047 0.000 3.043 128 T HA 0.165 4.525 4.350 0.017 0.000 0.263 128 T C 0.939 175.613 174.700 -0.043 0.000 1.094 128 T CA 0.552 62.686 62.100 0.057 0.000 1.127 128 T CB -0.149 68.821 68.868 0.171 0.000 0.905 128 T HN 0.357 nan 8.240 nan 0.000 0.490 129 I N 0.682 121.180 120.570 -0.119 0.000 2.722 129 I HA 0.551 4.731 4.170 0.017 0.000 0.295 129 I C -1.513 174.498 176.117 -0.177 0.000 1.161 129 I CA -1.427 59.701 61.300 -0.286 0.000 1.032 129 I CB 3.024 40.579 38.000 -0.742 0.000 1.244 129 I HN -0.179 nan 8.210 nan 0.000 0.421 130 V N 3.541 123.375 119.914 -0.133 0.000 2.569 130 V HA 0.355 4.485 4.120 0.017 0.000 0.301 130 V C -0.216 175.904 176.094 0.044 0.000 1.044 130 V CA -0.597 61.701 62.300 -0.003 0.000 0.874 130 V CB 2.107 33.986 31.823 0.093 0.000 1.002 130 V HN 0.848 nan 8.190 nan 0.000 0.424 131 S N 5.304 121.078 115.700 0.124 0.000 2.480 131 S HA 0.663 5.143 4.470 0.017 0.000 0.286 131 S C -0.104 174.646 174.600 0.250 0.000 1.180 131 S CA -0.673 57.627 58.200 0.167 0.000 1.075 131 S CB 1.097 64.437 63.200 0.232 0.000 0.996 131 S HN 0.780 nan 8.310 nan 0.000 0.487 132 I N 0.976 121.711 120.570 0.275 0.000 2.206 132 I HA 0.709 4.889 4.170 0.017 0.000 0.292 132 I C 0.601 176.947 176.117 0.381 0.000 1.156 132 I CA -0.237 61.316 61.300 0.422 0.000 1.356 132 I CB -1.065 37.194 38.000 0.431 0.000 1.494 132 I HN 1.072 nan 8.210 nan 0.000 0.601 133 G N 4.087 113.005 108.800 0.198 0.000 2.539 133 G HA2 -0.147 3.823 3.960 0.017 0.000 0.686 133 G HA3 -0.147 3.823 3.960 0.017 0.000 0.686 133 G C -1.725 173.187 174.900 0.021 0.000 1.258 133 G CA -0.946 44.241 45.100 0.144 0.000 0.846 133 G HN 0.828 nan 8.290 nan 0.000 0.647 134 N N 0.403 119.014 118.700 -0.147 0.000 2.399 134 N HA 0.513 5.263 4.740 0.017 0.000 0.280 134 N C 0.284 175.534 175.510 -0.434 0.000 1.008 134 N CA -0.108 52.774 53.050 -0.280 0.000 0.894 134 N CB 0.905 38.974 38.487 -0.697 0.000 1.273 134 N HN 0.793 nan 8.380 nan 0.000 0.486 135 E N 2.461 122.194 120.200 -0.778 0.000 2.210 135 E HA -0.204 4.156 4.350 0.017 0.000 0.201 135 E C 0.076 176.442 176.600 -0.389 0.000 1.339 135 E CA 0.459 56.445 56.400 -0.691 0.000 0.699 135 E CB -1.257 28.143 29.700 -0.500 0.000 1.126 135 E HN 0.671 nan 8.360 nan 0.000 0.355 136 I N -2.101 118.252 120.570 -0.362 0.000 3.784 136 I HA 0.092 4.272 4.170 0.017 0.000 0.314 136 I C 1.790 177.798 176.117 -0.182 0.000 1.401 136 I CA -0.143 61.053 61.300 -0.173 0.000 1.254 136 I CB -0.161 37.821 38.000 -0.030 0.000 1.165 136 I HN 0.091 nan 8.210 nan 0.000 0.420 137 R N 2.246 122.583 120.500 -0.272 0.000 2.152 137 R HA -0.044 4.306 4.340 0.017 0.000 0.232 137 R C 1.476 177.951 176.300 0.292 0.000 1.117 137 R CA 1.453 57.436 56.100 -0.196 0.000 0.981 137 R CB 0.159 30.380 30.300 -0.132 0.000 0.870 137 R HN 0.623 nan 8.270 nan 0.000 0.451 138 A N -0.062 122.936 122.820 0.297 0.000 2.574 138 A HA 0.434 4.764 4.320 0.017 0.000 0.283 138 A C 0.396 178.254 177.584 0.455 0.000 1.270 138 A CA 0.332 52.595 52.037 0.376 0.000 0.945 138 A CB 0.322 19.562 19.000 0.401 0.000 1.127 138 A HN 0.537 nan 8.150 nan 0.000 0.522 139 G N -0.551 108.524 108.800 0.460 0.000 2.587 139 G HA2 0.117 4.087 3.960 0.017 0.000 0.212 139 G HA3 0.117 4.087 3.960 0.017 0.000 0.212 139 G C -0.492 174.635 174.900 0.379 0.000 1.327 139 G CA -0.220 45.136 45.100 0.426 0.000 0.898 139 G HN 1.681 nan 8.290 nan 0.000 0.551 140 L N -3.663 117.751 121.223 0.319 0.000 2.630 140 L HA 0.853 5.203 4.340 0.017 0.000 0.258 140 L C 0.600 177.565 176.870 0.158 0.000 1.072 140 L CA -1.218 53.690 54.840 0.113 0.000 0.885 140 L CB 1.477 43.619 42.059 0.138 0.000 1.502 140 L HN 1.468 nan 8.230 nan 0.000 0.406 141 L N -0.154 121.077 121.223 0.014 0.000 3.895 141 L HA -0.216 4.134 4.340 0.017 0.000 0.511 141 L C -0.811 176.190 176.870 0.218 0.000 1.222 141 L CA 0.489 55.369 54.840 0.067 0.000 0.739 141 L CB -1.383 40.742 42.059 0.110 0.000 1.425 141 L HN 0.476 nan 8.230 nan 0.000 0.817 142 W N 1.295 122.585 121.300 -0.017 0.000 2.158 142 W HA 0.238 4.908 4.660 0.017 0.000 0.339 142 W C -0.905 175.601 176.519 -0.023 0.000 1.294 142 W CA -1.680 55.647 57.345 -0.029 0.000 1.231 142 W CB -0.576 28.859 29.460 -0.042 0.000 1.143 142 W HN 0.077 nan 8.180 nan 0.000 0.571 143 P HA -0.004 nan 4.420 nan 0.000 0.255 143 P C 1.284 178.596 177.300 0.020 0.000 1.248 143 P CA 0.785 63.913 63.100 0.047 0.000 0.807 143 P CB 0.238 31.915 31.700 -0.038 0.000 1.150 144 T N -0.431 114.168 114.554 0.075 0.000 2.665 144 T HA -0.113 4.247 4.350 0.017 0.000 0.268 144 T C 1.748 176.473 174.700 0.040 0.000 1.035 144 T CA 1.983 64.112 62.100 0.049 0.000 1.151 144 T CB -0.903 68.009 68.868 0.073 0.000 0.862 144 T HN 0.244 nan 8.240 nan 0.000 0.438 145 G N 0.847 109.716 108.800 0.114 0.000 3.523 145 G HA2 0.311 4.281 3.960 0.017 0.000 0.270 145 G HA3 0.311 4.281 3.960 0.017 0.000 0.270 145 G C 0.250 175.221 174.900 0.118 0.000 1.134 145 G CA -0.592 44.572 45.100 0.108 0.000 0.825 145 G HN 0.212 nan 8.290 nan 0.000 0.534 146 R N 1.679 122.166 120.500 -0.022 0.000 2.438 146 R HA 0.345 4.695 4.340 0.017 0.000 0.287 146 R C 0.800 176.887 176.300 -0.355 0.000 1.077 146 R CA -0.189 55.727 56.100 -0.307 0.000 1.034 146 R CB 0.039 29.944 30.300 -0.658 0.000 0.993 146 R HN 0.098 nan 8.270 nan 0.000 0.459 147 T N 1.151 115.484 114.554 -0.368 0.000 2.926 147 T HA 0.100 4.460 4.350 0.017 0.000 0.307 147 T C 0.115 174.530 174.700 -0.474 0.000 1.059 147 T CA -0.483 61.253 62.100 -0.606 0.000 1.122 147 T CB 0.635 69.249 68.868 -0.423 0.000 0.972 147 T HN 0.669 nan 8.240 nan 0.000 0.545 148 E N 1.322 121.205 120.200 -0.528 0.000 2.338 148 E HA 0.118 4.478 4.350 0.017 0.000 0.231 148 E C -0.119 175.891 176.600 -0.983 0.000 1.231 148 E CA -0.171 55.608 56.400 -1.034 0.000 1.490 148 E CB -0.458 28.899 29.700 -0.572 0.000 1.360 148 E HN 0.634 nan 8.360 nan 0.000 0.435 149 N N 0.602 118.902 118.700 -0.666 0.000 3.193 149 N HA 0.004 4.754 4.740 0.017 0.000 0.312 149 N C 0.132 175.442 175.510 -0.334 0.000 1.261 149 N CA -0.202 52.623 53.050 -0.376 0.000 1.208 149 N CB 0.163 38.510 38.487 -0.232 0.000 1.471 149 N HN 0.402 nan 8.380 nan 0.000 0.548 150 W N 0.779 121.965 121.300 -0.190 0.000 2.338 150 W HA -0.254 4.416 4.660 0.016 0.000 0.304 150 W C 2.400 178.800 176.519 -0.199 0.000 1.212 150 W CA 0.565 57.750 57.345 -0.266 0.000 1.264 150 W CB -0.131 29.148 29.460 -0.302 0.000 1.142 150 W HN 0.379 nan 8.180 nan 0.000 0.512 151 A N 0.897 123.763 122.820 0.075 0.000 1.883 151 A HA -0.260 4.070 4.320 0.017 0.000 0.217 151 A C 1.815 179.400 177.584 0.001 0.000 1.186 151 A CA 2.201 54.249 52.037 0.019 0.000 0.624 151 A CB -0.964 18.037 19.000 0.002 0.000 0.822 151 A HN 0.304 nan 8.150 nan 0.000 0.444 152 N N 0.056 118.747 118.700 -0.015 0.000 2.142 152 N HA -0.067 4.683 4.740 0.017 0.000 0.186 152 N C 1.603 177.121 175.510 0.014 0.000 1.023 152 N CA 1.466 54.513 53.050 -0.006 0.000 0.852 152 N CB -0.476 37.999 38.487 -0.020 0.000 0.998 152 N HN 0.578 nan 8.380 nan 0.000 0.424 153 I N 0.813 121.381 120.570 -0.003 0.000 2.179 153 I HA -0.258 3.922 4.170 0.017 0.000 0.242 153 I C 2.252 178.389 176.117 0.033 0.000 1.088 153 I CA 1.161 62.474 61.300 0.022 0.000 1.357 153 I CB -0.371 37.614 38.000 -0.026 0.000 1.051 153 I HN 0.077 nan 8.210 nan 0.000 0.409 154 A N 0.809 123.630 122.820 0.001 0.000 1.908 154 A HA -0.269 4.061 4.320 0.017 0.000 0.218 154 A C 2.373 180.006 177.584 0.082 0.000 1.181 154 A CA 2.097 54.142 52.037 0.013 0.000 0.627 154 A CB -0.640 18.346 19.000 -0.025 0.000 0.818 154 A HN 0.359 nan 8.150 nan 0.000 0.445 155 R N -0.250 120.287 120.500 0.062 0.000 2.081 155 R HA -0.021 4.329 4.340 0.017 0.000 0.235 155 R C 1.950 178.337 176.300 0.145 0.000 1.131 155 R CA 1.552 57.706 56.100 0.089 0.000 0.960 155 R CB -0.537 29.786 30.300 0.039 0.000 0.856 155 R HN 0.497 nan 8.270 nan 0.000 0.436 156 L N 0.182 121.472 121.223 0.110 0.000 2.017 156 L HA -0.176 4.174 4.340 0.017 0.000 0.208 156 L C 2.376 179.329 176.870 0.139 0.000 1.073 156 L CA 1.277 56.182 54.840 0.107 0.000 0.745 156 L CB -0.454 41.654 42.059 0.081 0.000 0.894 156 L HN 0.263 nan 8.230 nan 0.000 0.432 157 L N -1.098 120.223 121.223 0.162 0.000 2.083 157 L HA -0.251 4.099 4.340 0.017 0.000 0.209 157 L C 2.648 179.668 176.870 0.250 0.000 1.083 157 L CA 1.125 56.080 54.840 0.192 0.000 0.752 157 L CB -0.713 41.450 42.059 0.173 0.000 0.899 157 L HN 0.339 nan 8.230 nan 0.000 0.433 158 H N -0.234 118.953 119.070 0.194 0.000 2.353 158 H HA -0.127 4.439 4.556 0.017 0.000 0.300 158 H C 2.403 177.963 175.328 0.385 0.000 1.090 158 H CA 1.854 58.080 56.048 0.296 0.000 1.327 158 H CB 0.135 30.027 29.762 0.216 0.000 1.383 158 H HN 0.120 nan 8.280 nan 0.000 0.508 159 S N -0.068 115.797 115.700 0.275 0.000 2.368 159 S HA -0.126 4.354 4.470 0.017 0.000 0.225 159 S C 2.401 177.187 174.600 0.310 0.000 1.030 159 S CA 0.849 59.218 58.200 0.281 0.000 0.999 159 S CB -0.550 62.793 63.200 0.238 0.000 0.844 159 S HN 0.667 nan 8.310 nan 0.000 0.459 160 A N 1.720 124.658 122.820 0.198 0.000 1.877 160 A HA 0.101 4.431 4.320 0.017 0.000 0.216 160 A C 2.379 180.064 177.584 0.168 0.000 1.186 160 A CA 1.738 53.870 52.037 0.159 0.000 0.620 160 A CB -1.193 17.906 19.000 0.165 0.000 0.822 160 A HN 0.509 nan 8.150 nan 0.000 0.443 161 A N -1.456 121.457 122.820 0.154 0.000 1.883 161 A HA -0.189 4.141 4.320 0.017 0.000 0.217 161 A C 1.930 179.443 177.584 -0.119 0.000 1.186 161 A CA 1.505 53.560 52.037 0.031 0.000 0.624 161 A CB -0.935 18.077 19.000 0.021 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.204 121.115 121.300 0.032 0.000 2.595 162 W HA 0.166 4.833 4.660 0.012 0.000 0.257 162 W C 2.347 178.954 176.519 0.146 0.000 1.267 162 W CA 0.650 58.048 57.345 0.089 0.000 1.300 162 W CB -0.303 29.177 29.460 0.034 0.000 1.120 162 W HN 0.385 nan 8.180 nan 0.000 0.618 163 G N 0.157 109.050 108.800 0.154 0.000 2.422 163 G HA2 -0.195 3.775 3.960 0.017 0.000 0.218 163 G HA3 -0.195 3.775 3.960 0.017 0.000 0.218 163 G C 1.372 176.187 174.900 -0.141 0.000 1.140 163 G CA 0.905 45.829 45.100 -0.294 0.000 0.775 163 G HN 0.053 nan 8.290 nan 0.000 0.545 164 I N 0.777 121.323 120.570 -0.039 0.000 2.235 164 I HA -0.004 4.176 4.170 0.017 0.000 0.241 164 I C 2.532 178.618 176.117 -0.052 0.000 1.085 164 I CA 1.026 62.313 61.300 -0.021 0.000 1.378 164 I CB -0.964 37.045 38.000 0.015 0.000 1.076 164 I HN 0.167 nan 8.210 nan 0.000 0.415 165 K N 0.642 120.963 120.400 -0.132 0.000 2.152 165 K HA -0.180 4.150 4.320 0.017 0.000 0.206 165 K C 1.149 177.758 176.600 0.014 0.000 1.048 165 K CA 1.329 57.507 56.287 -0.183 0.000 0.933 165 K CB -0.065 32.050 32.500 -0.641 0.000 0.721 165 K HN 0.281 nan 8.250 nan 0.000 0.447 166 D N 0.494 120.970 120.400 0.128 0.000 2.340 166 D HA -0.024 4.626 4.640 0.017 0.000 0.220 166 D C 0.658 177.008 176.300 0.083 0.000 1.039 166 D CA 0.261 54.373 54.000 0.187 0.000 0.866 166 D CB 0.150 41.151 40.800 0.336 0.000 0.913 166 D HN 0.152 nan 8.370 nan 0.000 0.523 167 S N -0.287 115.426 115.700 0.023 0.000 2.634 167 S HA 0.163 4.643 4.470 0.017 0.000 0.261 167 S C 1.343 175.954 174.600 0.019 0.000 1.271 167 S CA -0.276 57.925 58.200 0.002 0.000 0.985 167 S CB 1.438 64.628 63.200 -0.017 0.000 0.968 167 S HN 0.046 nan 8.310 nan 0.000 0.568 168 S N -0.077 115.632 115.700 0.015 0.000 2.593 168 S HA 0.210 4.690 4.470 0.017 0.000 0.217 168 S C 0.515 175.126 174.600 0.018 0.000 0.966 168 S CA -0.512 57.700 58.200 0.020 0.000 0.914 168 S CB -0.880 62.330 63.200 0.018 0.000 0.776 168 S HN 0.606 nan 8.310 nan 0.000 0.523 169 L N 2.675 123.907 121.223 0.017 0.000 2.584 169 L HA 0.186 4.536 4.340 0.017 0.000 0.272 169 L C 0.374 177.254 176.870 0.017 0.000 1.195 169 L CA 0.157 55.008 54.840 0.018 0.000 0.920 169 L CB 0.532 42.604 42.059 0.021 0.000 1.173 169 L HN 0.261 nan 8.230 nan 0.000 0.489 170 S N 5.296 121.007 115.700 0.018 0.000 2.750 170 S HA 0.511 4.991 4.470 0.017 0.000 0.276 170 S C -2.350 172.261 174.600 0.018 0.000 1.165 170 S CA -1.161 57.050 58.200 0.017 0.000 1.047 170 S CB 1.377 64.588 63.200 0.018 0.000 1.056 170 S HN 0.397 nan 8.310 nan 0.000 0.481 171 P HA 0.353 nan 4.420 nan 0.000 0.274 171 P C -0.708 176.603 177.300 0.017 0.000 1.246 171 P CA -0.581 62.530 63.100 0.018 0.000 0.795 171 P CB 0.522 32.234 31.700 0.020 0.000 1.006 172 K N 1.510 121.917 120.400 0.012 0.000 2.258 172 K HA 0.314 4.644 4.320 0.017 0.000 0.264 172 K C -1.760 174.845 176.600 0.010 0.000 1.007 172 K CA -1.448 54.842 56.287 0.005 0.000 0.941 172 K CB -0.563 31.930 32.500 -0.011 0.000 0.966 172 K HN 0.421 nan 8.250 nan 0.000 0.480 173 P HA 0.236 nan 4.420 nan 0.000 0.280 173 P C -1.186 176.111 177.300 -0.005 0.000 1.272 173 P CA -0.634 62.470 63.100 0.006 0.000 0.819 173 P CB 0.882 32.586 31.700 0.007 0.000 1.122 174 K N 0.916 121.304 120.400 -0.020 0.000 2.298 174 K HA 0.369 4.699 4.320 0.017 0.000 0.280 174 K C 0.117 176.700 176.600 -0.027 0.000 1.032 174 K CA -0.383 55.891 56.287 -0.022 0.000 0.958 174 K CB 0.306 32.786 32.500 -0.032 0.000 0.978 174 K HN 0.403 nan 8.250 nan 0.000 0.472 175 I N 4.040 124.624 120.570 0.023 0.000 2.342 175 I HA 0.235 4.415 4.170 0.017 0.000 0.291 175 I C 0.050 176.246 176.117 0.132 0.000 1.010 175 I CA -0.306 61.041 61.300 0.078 0.000 1.308 175 I CB 1.033 39.100 38.000 0.113 0.000 1.400 175 I HN 0.502 nan 8.210 nan 0.000 0.488 176 M N 7.457 127.109 119.600 0.086 0.000 2.456 176 M HA 0.589 5.079 4.480 0.017 0.000 0.324 176 M C -1.596 174.772 176.300 0.113 0.000 1.124 176 M CA -0.551 54.806 55.300 0.095 0.000 0.959 176 M CB 2.136 34.687 32.600 -0.081 0.000 1.692 176 M HN 0.457 nan 8.290 nan 0.000 0.444 177 I N 3.417 124.053 120.570 0.110 0.000 2.378 177 I HA 0.325 4.505 4.170 0.017 0.000 0.291 177 I C -0.763 175.403 176.117 0.081 0.000 0.992 177 I CA -0.571 60.740 61.300 0.019 0.000 1.154 177 I CB 1.509 39.422 38.000 -0.145 0.000 1.315 177 I HN 0.694 nan 8.210 nan 0.000 0.448 178 H N 7.168 126.175 119.070 -0.106 0.000 2.539 178 H HA 0.532 5.098 4.556 0.017 0.000 0.332 178 H C -1.671 173.513 175.328 -0.241 0.000 1.031 178 H CA -0.892 55.094 56.048 -0.104 0.000 1.206 178 H CB 1.403 31.148 29.762 -0.028 0.000 1.446 178 H HN 0.345 nan 8.280 nan 0.000 0.496 179 L N 4.693 125.827 121.223 -0.148 0.000 2.333 179 L HA 0.192 4.542 4.340 0.017 0.000 0.269 179 L C 0.275 177.036 176.870 -0.182 0.000 1.010 179 L CA -0.605 54.008 54.840 -0.379 0.000 0.818 179 L CB 1.658 43.444 42.059 -0.455 0.000 1.306 179 L HN 0.814 nan 8.230 nan 0.000 0.430 180 D N 0.259 120.523 120.400 -0.227 0.000 2.447 180 D HA 0.058 4.708 4.640 0.017 0.000 0.265 180 D C -0.417 175.835 176.300 -0.079 0.000 1.250 180 D CA -0.379 53.570 54.000 -0.085 0.000 1.046 180 D CB 0.155 40.893 40.800 -0.104 0.000 1.095 180 D HN 0.428 nan 8.370 nan 0.000 0.555 181 N N -0.882 117.791 118.700 -0.045 0.000 2.669 181 N HA -0.114 4.636 4.740 0.017 0.000 0.266 181 N C 1.156 176.434 175.510 -0.387 0.000 1.024 181 N CA 0.848 53.709 53.050 -0.314 0.000 0.766 181 N CB -1.446 36.666 38.487 -0.626 0.000 0.898 181 N HN 0.717 nan 8.380 nan 0.000 0.548 182 G N 0.177 108.990 108.800 0.020 0.000 2.479 182 G HA2 -0.228 3.742 3.960 0.017 0.000 0.220 182 G HA3 -0.228 3.742 3.960 0.017 0.000 0.220 182 G C 1.350 176.336 174.900 0.143 0.000 1.115 182 G CA 0.797 45.967 45.100 0.117 0.000 0.757 182 G HN 0.762 nan 8.290 nan 0.000 0.560 183 W N 0.356 121.844 121.300 0.313 0.000 2.678 183 W HA 0.192 4.862 4.660 0.017 0.000 0.256 183 W C -0.347 176.328 176.519 0.260 0.000 1.280 183 W CA 0.170 57.683 57.345 0.280 0.000 1.345 183 W CB -0.182 29.501 29.460 0.372 0.000 1.118 183 W HN 0.106 nan 8.180 nan 0.000 0.629 184 D N 1.657 121.773 120.400 -0.473 0.000 2.517 184 D HA -0.051 4.599 4.640 0.017 0.000 0.220 184 D C 1.339 177.659 176.300 0.033 0.000 1.158 184 D CA -0.492 53.283 54.000 -0.373 0.000 0.992 184 D CB -0.686 39.553 40.800 -0.935 0.000 1.058 184 D HN 0.237 nan 8.370 nan 0.000 0.516 185 W N 3.777 125.119 121.300 0.069 0.000 2.338 185 W HA -0.207 4.463 4.660 0.016 0.000 0.304 185 W C 1.342 177.955 176.519 0.157 0.000 1.212 185 W CA 1.418 58.842 57.345 0.133 0.000 1.264 185 W CB -0.231 29.315 29.460 0.143 0.000 1.142 185 W HN 0.411 nan 8.180 nan 0.000 0.512 186 G N 0.545 109.286 108.800 -0.098 0.000 2.469 186 G HA2 -0.335 3.635 3.960 0.017 0.000 0.219 186 G HA3 -0.335 3.635 3.960 0.017 0.000 0.219 186 G C 1.398 176.212 174.900 -0.143 0.000 1.150 186 G CA 1.884 46.854 45.100 -0.217 0.000 0.763 186 G HN 0.333 nan 8.290 nan 0.000 0.561 187 T N 0.550 115.067 114.554 -0.062 0.000 2.812 187 T HA -0.051 4.309 4.350 0.017 0.000 0.264 187 T C 2.525 177.339 174.700 0.190 0.000 1.042 187 T CA 1.228 63.379 62.100 0.087 0.000 1.140 187 T CB -0.131 68.727 68.868 -0.016 0.000 0.870 187 T HN 0.160 nan 8.240 nan 0.000 0.445 188 Q N 1.333 121.178 119.800 0.074 0.000 2.061 188 Q HA -0.112 4.238 4.340 0.017 0.000 0.204 188 Q C 2.306 178.427 176.000 0.202 0.000 0.984 188 Q CA 1.440 57.353 55.803 0.183 0.000 0.846 188 Q CB -0.707 28.240 28.738 0.348 0.000 0.902 188 Q HN 0.442 nan 8.270 nan 0.000 0.421 189 N N 0.173 118.762 118.700 -0.185 0.000 2.084 189 N HA -0.176 4.574 4.740 0.017 0.000 0.190 189 N C 1.349 176.903 175.510 0.072 0.000 1.030 189 N CA 1.459 54.395 53.050 -0.191 0.000 0.849 189 N CB -0.416 37.455 38.487 -1.027 0.000 1.012 189 N HN 0.345 nan 8.380 nan 0.000 0.423 190 W N -0.102 121.118 121.300 -0.134 0.000 2.335 190 W HA -0.138 4.533 4.660 0.018 0.000 0.311 190 W C 2.000 178.433 176.519 -0.142 0.000 1.213 190 W CA 1.526 58.813 57.345 -0.097 0.000 1.274 190 W CB -0.937 28.504 29.460 -0.031 0.000 1.148 190 W HN 0.274 nan 8.180 nan 0.000 0.498 191 W N -0.289 120.831 121.300 -0.300 0.000 2.380 191 W HA -0.239 4.431 4.660 0.016 0.000 0.317 191 W C 2.383 178.485 176.519 -0.696 0.000 1.196 191 W CA 2.649 59.605 57.345 -0.648 0.000 1.307 191 W CB -1.221 28.017 29.460 -0.371 0.000 1.157 191 W HN -0.079 nan 8.180 nan 0.000 0.483 192 Y N 0.372 120.663 120.300 -0.014 0.000 2.165 192 Y HA -0.260 4.300 4.550 0.016 0.000 0.286 192 Y C 2.710 178.398 175.900 -0.352 0.000 1.155 192 Y CA 2.197 60.126 58.100 -0.286 0.000 1.164 192 Y CB -1.300 36.675 38.460 -0.809 0.000 0.978 192 Y HN -0.136 nan 8.280 nan 0.000 0.513 193 T N 0.018 114.547 114.554 -0.042 0.000 2.708 193 T HA -0.183 4.177 4.350 0.017 0.000 0.266 193 T C 1.753 176.219 174.700 -0.390 0.000 1.037 193 T CA 1.596 63.670 62.100 -0.042 0.000 1.146 193 T CB -0.319 68.553 68.868 0.007 0.000 0.865 193 T HN 0.370 nan 8.240 nan 0.000 0.435 194 N N 0.723 118.904 118.700 -0.866 0.000 2.270 194 N HA -0.026 4.724 4.740 0.017 0.000 0.181 194 N C 1.949 176.794 175.510 -1.109 0.000 1.016 194 N CA 0.672 52.926 53.050 -1.326 0.000 0.870 194 N CB -0.283 36.578 38.487 -2.710 0.000 0.979 194 N HN 0.211 nan 8.380 nan 0.000 0.431 195 V N 1.682 120.975 119.914 -1.034 0.000 2.323 195 V HA -0.101 4.029 4.120 0.017 0.000 0.244 195 V C 2.342 178.237 176.094 -0.331 0.000 1.041 195 V CA 1.047 62.949 62.300 -0.662 0.000 1.025 195 V CB -0.348 30.906 31.823 -0.948 0.000 0.656 195 V HN 0.202 nan 8.190 nan 0.000 0.451 196 L N 0.626 121.706 121.223 -0.239 0.000 2.291 196 L HA -0.124 4.226 4.340 0.017 0.000 0.214 196 L C 2.493 179.333 176.870 -0.050 0.000 1.120 196 L CA 1.350 56.158 54.840 -0.054 0.000 0.799 196 L CB -0.600 41.496 42.059 0.061 0.000 0.925 196 L HN 0.467 nan 8.230 nan 0.000 0.446 197 K N -0.774 119.553 120.400 -0.122 0.000 2.439 197 K HA -0.117 4.214 4.320 0.017 0.000 0.197 197 K C 1.602 178.152 176.600 -0.084 0.000 1.041 197 K CA 0.541 56.773 56.287 -0.092 0.000 0.970 197 K CB -0.026 32.393 32.500 -0.134 0.000 0.773 197 K HN 0.246 nan 8.250 nan 0.000 0.479 198 Q N 0.500 120.241 119.800 -0.098 0.000 2.172 198 Q HA -0.026 4.324 4.340 0.017 0.000 0.200 198 Q C 1.706 177.676 176.000 -0.050 0.000 0.964 198 Q CA 1.624 57.387 55.803 -0.067 0.000 0.855 198 Q CB -0.020 28.681 28.738 -0.061 0.000 0.918 198 Q HN 0.715 nan 8.270 nan 0.000 0.444 199 G N 0.064 108.841 108.800 -0.038 0.000 2.299 199 G HA2 -0.384 3.586 3.960 0.017 0.000 0.237 199 G HA3 -0.384 3.586 3.960 0.017 0.000 0.237 199 G C 1.233 176.097 174.900 -0.060 0.000 1.027 199 G CA 1.201 46.281 45.100 -0.033 0.000 0.619 199 G HN 0.480 nan 8.290 nan 0.000 0.513 200 T N -0.834 113.666 114.554 -0.091 0.000 2.668 200 T HA 0.270 4.630 4.350 0.017 0.000 0.262 200 T C 1.339 175.936 174.700 -0.171 0.000 1.045 200 T CA 1.394 63.374 62.100 -0.200 0.000 1.152 200 T CB -0.045 68.724 68.868 -0.165 0.000 0.864 200 T HN 1.083 nan 8.240 nan 0.000 0.419 201 L N 2.601 123.838 121.223 0.023 0.000 2.313 201 L HA 0.369 4.719 4.340 0.017 0.000 0.282 201 L C -0.284 176.712 176.870 0.211 0.000 1.092 201 L CA -0.238 54.726 54.840 0.207 0.000 0.831 201 L CB 0.233 42.400 42.059 0.180 0.000 1.159 201 L HN 0.263 nan 8.230 nan 0.000 0.442 202 E N 4.292 124.672 120.200 0.299 0.000 2.227 202 E HA 0.180 4.540 4.350 0.017 0.000 0.268 202 E C 0.787 177.566 176.600 0.299 0.000 0.990 202 E CA -0.729 55.821 56.400 0.249 0.000 0.856 202 E CB 1.674 31.509 29.700 0.224 0.000 1.159 202 E HN 0.678 nan 8.360 nan 0.000 0.401 203 L N 1.200 122.544 121.223 0.201 0.000 2.127 203 L HA -0.213 4.137 4.340 0.017 0.000 0.211 203 L C 2.309 179.128 176.870 -0.084 0.000 1.089 203 L CA 1.546 56.423 54.840 0.062 0.000 0.757 203 L CB -0.303 41.783 42.059 0.046 0.000 0.899 203 L HN 0.565 nan 8.230 nan 0.000 0.434 204 S N -2.050 113.679 115.700 0.048 0.000 2.515 204 S HA -0.126 4.354 4.470 0.017 0.000 0.231 204 S C 1.316 175.963 174.600 0.079 0.000 0.987 204 S CA 0.700 58.922 58.200 0.036 0.000 0.936 204 S CB -0.257 62.999 63.200 0.093 0.000 0.766 204 S HN 0.385 nan 8.310 nan 0.000 0.528 205 D N 1.038 121.564 120.400 0.210 0.000 2.317 205 D HA 0.179 4.830 4.640 0.017 0.000 0.211 205 D C 0.349 176.802 176.300 0.256 0.000 0.966 205 D CA 0.575 54.723 54.000 0.247 0.000 0.876 205 D CB 0.015 41.074 40.800 0.432 0.000 0.927 205 D HN 0.675 nan 8.370 nan 0.000 0.519 206 F N -1.376 118.605 119.950 0.051 0.000 2.620 206 F HA 0.492 5.029 4.527 0.016 0.000 0.320 206 F C 0.244 176.059 175.800 0.026 0.000 1.069 206 F CA -1.138 56.885 58.000 0.037 0.000 0.953 206 F CB 1.086 40.136 39.000 0.084 0.000 1.322 206 F HN -0.406 nan 8.300 nan 0.000 0.479 207 D N 0.640 121.065 120.400 0.042 0.000 2.473 207 D HA 0.208 4.858 4.640 0.017 0.000 0.230 207 D C 0.064 176.357 176.300 -0.011 0.000 1.097 207 D CA 0.882 54.842 54.000 -0.066 0.000 0.861 207 D CB 1.015 41.806 40.800 -0.015 0.000 1.114 207 D HN 0.438 nan 8.370 nan 0.000 0.500 208 M N 0.386 120.069 119.600 0.139 0.000 2.572 208 M HA 0.458 4.948 4.480 0.017 0.000 0.299 208 M C -1.063 175.388 176.300 0.252 0.000 1.205 208 M CA -0.439 54.938 55.300 0.129 0.000 0.876 208 M CB 3.382 35.997 32.600 0.025 0.000 1.728 208 M HN -0.347 nan 8.290 nan 0.000 0.458 209 M N 1.324 121.032 119.600 0.179 0.000 2.134 209 M HA 0.545 5.035 4.480 0.017 0.000 0.310 209 M C -0.146 176.242 176.300 0.147 0.000 0.966 209 M CA -0.557 54.866 55.300 0.206 0.000 0.922 209 M CB 1.911 34.599 32.600 0.147 0.000 1.537 209 M HN 0.861 nan 8.290 nan 0.000 0.424 210 G N 2.085 110.965 108.800 0.134 0.000 2.417 210 G HA2 0.772 4.742 3.960 0.017 0.000 0.334 210 G HA3 0.772 4.742 3.960 0.017 0.000 0.334 210 G C -0.975 174.024 174.900 0.163 0.000 1.150 210 G CA -0.609 44.533 45.100 0.070 0.000 0.923 210 G HN 0.658 nan 8.290 nan 0.000 0.485 211 V N -1.376 118.621 119.914 0.139 0.000 2.925 211 V HA 0.834 4.964 4.120 0.017 0.000 0.311 211 V C -0.104 176.111 176.094 0.203 0.000 1.104 211 V CA -0.972 61.459 62.300 0.217 0.000 0.954 211 V CB 1.598 33.531 31.823 0.182 0.000 1.022 211 V HN 0.667 nan 8.190 nan 0.000 0.427 212 S N 2.909 118.777 115.700 0.281 0.000 2.585 212 S HA 0.798 5.278 4.470 0.017 0.000 0.277 212 S C -0.918 173.824 174.600 0.237 0.000 1.241 212 S CA -0.205 58.118 58.200 0.207 0.000 1.041 212 S CB 1.012 64.376 63.200 0.274 0.000 0.987 212 S HN 0.988 nan 8.310 nan 0.000 0.512 213 F N 3.330 123.210 119.950 -0.116 0.000 2.941 213 F HA 0.493 5.030 4.527 0.017 0.000 0.359 213 F C -2.015 173.698 175.800 -0.145 0.000 1.231 213 F CA -0.735 57.286 58.000 0.035 0.000 1.089 213 F CB 0.516 39.582 39.000 0.109 0.000 1.407 213 F HN 0.499 nan 8.300 nan 0.000 0.538 214 Y N 6.333 126.418 120.300 -0.358 0.000 2.468 214 Y HA 0.479 5.039 4.550 0.017 0.000 0.342 214 Y C -1.839 173.491 175.900 -0.950 0.000 1.021 214 Y CA -1.916 55.800 58.100 -0.640 0.000 1.079 214 Y CB 1.740 39.937 38.460 -0.439 0.000 1.226 214 Y HN 0.347 nan 8.280 nan 0.000 0.460 215 P HA 0.018 nan 4.420 nan 0.000 0.257 215 P C -0.004 176.591 177.300 -1.174 0.000 1.241 215 P CA 0.602 63.160 63.100 -0.904 0.000 0.816 215 P CB 0.224 31.570 31.700 -0.590 0.000 1.150 216 F N -3.755 115.650 119.950 -0.908 0.000 2.772 216 F HA 0.458 4.995 4.527 0.017 0.000 0.302 216 F C 0.431 175.796 175.800 -0.725 0.000 1.136 216 F CA -1.571 55.841 58.000 -0.980 0.000 1.322 216 F CB -1.089 37.391 39.000 -0.866 0.000 0.967 216 F HN -0.294 nan 8.300 nan 0.000 0.513 217 Y N 0.280 120.441 120.300 -0.230 0.000 2.527 217 Y HA 0.478 5.038 4.550 0.017 0.000 0.247 217 Y C 0.550 175.913 175.900 -0.895 0.000 1.138 217 Y CA -0.913 56.907 58.100 -0.467 0.000 1.228 217 Y CB 0.524 38.859 38.460 -0.210 0.000 1.252 217 Y HN 0.186 nan 8.280 nan 0.000 0.531 218 S N -0.908 114.499 115.700 -0.488 0.000 2.709 218 S HA 0.131 4.611 4.470 0.017 0.000 0.305 218 S C 0.492 174.885 174.600 -0.345 0.000 0.974 218 S CA -0.020 57.939 58.200 -0.401 0.000 0.837 218 S CB -0.106 62.904 63.200 -0.316 0.000 1.032 218 S HN 0.156 nan 8.310 nan 0.000 0.461 219 S N 2.692 118.277 115.700 -0.192 0.000 2.555 219 S HA 0.016 4.496 4.470 0.017 0.000 0.230 219 S C 1.456 175.905 174.600 -0.251 0.000 0.978 219 S CA 1.144 59.255 58.200 -0.148 0.000 0.934 219 S CB -0.269 62.923 63.200 -0.014 0.000 0.766 219 S HN 0.616 nan 8.310 nan 0.000 0.533 220 S N 1.727 117.159 115.700 -0.447 0.000 2.522 220 S HA 0.303 4.783 4.470 0.017 0.000 0.227 220 S C 1.303 175.340 174.600 -0.938 0.000 0.986 220 S CA 0.520 58.351 58.200 -0.615 0.000 0.929 220 S CB -0.291 62.465 63.200 -0.739 0.000 0.769 220 S HN 0.752 nan 8.310 nan 0.000 0.529 221 A N 3.070 125.256 122.820 -1.057 0.000 3.029 221 A HA 0.317 4.647 4.320 0.017 0.000 0.251 221 A C 0.951 178.495 177.584 -0.067 0.000 1.749 221 A CA -0.416 51.104 52.037 -0.862 0.000 1.386 221 A CB -1.065 17.441 19.000 -0.824 0.000 1.043 221 A HN 0.415 nan 8.150 nan 0.000 0.638 222 T N -2.319 112.256 114.554 0.035 0.000 2.868 222 T HA 0.405 4.765 4.350 0.017 0.000 0.292 222 T C 1.225 176.115 174.700 0.318 0.000 1.028 222 T CA -0.608 61.602 62.100 0.184 0.000 1.059 222 T CB 0.641 69.574 68.868 0.110 0.000 0.991 222 T HN 0.232 nan 8.240 nan 0.000 0.531 223 L N 1.402 122.785 121.223 0.267 0.000 2.141 223 L HA -0.085 4.265 4.340 0.017 0.000 0.209 223 L C 3.132 180.035 176.870 0.055 0.000 1.094 223 L CA 1.378 56.297 54.840 0.133 0.000 0.763 223 L CB -0.769 41.343 42.059 0.088 0.000 0.908 223 L HN 0.955 nan 8.230 nan 0.000 0.437 224 S N 0.284 116.035 115.700 0.085 0.000 2.368 224 S HA -0.167 4.313 4.470 0.017 0.000 0.225 224 S C 2.191 176.844 174.600 0.088 0.000 1.030 224 S CA 0.855 59.093 58.200 0.064 0.000 0.999 224 S CB -0.480 62.760 63.200 0.066 0.000 0.844 224 S HN 0.343 nan 8.310 nan 0.000 0.459 225 A N 1.613 124.525 122.820 0.153 0.000 1.930 225 A HA 0.139 4.469 4.320 0.017 0.000 0.217 225 A C 2.218 179.945 177.584 0.238 0.000 1.175 225 A CA 1.406 53.585 52.037 0.236 0.000 0.627 225 A CB -0.803 18.407 19.000 0.350 0.000 0.815 225 A HN 0.511 nan 8.150 nan 0.000 0.443 226 L N -0.052 121.270 121.223 0.166 0.000 2.027 226 L HA -0.109 4.241 4.340 0.017 0.000 0.206 226 L C 2.285 179.138 176.870 -0.029 0.000 1.074 226 L CA 2.755 57.598 54.840 0.006 0.000 0.745 226 L CB -0.593 41.191 42.059 -0.458 0.000 0.898 226 L HN 0.339 nan 8.230 nan 0.000 0.433 227 K N -0.575 119.797 120.400 -0.047 0.000 2.032 227 K HA -0.180 4.150 4.320 0.017 0.000 0.209 227 K C 2.367 178.945 176.600 -0.037 0.000 1.048 227 K CA 2.093 58.350 56.287 -0.050 0.000 0.927 227 K CB -1.007 31.466 32.500 -0.045 0.000 0.712 227 K HN 0.387 nan 8.250 nan 0.000 0.441 228 S N -0.595 115.097 115.700 -0.013 0.000 2.356 228 S HA -0.139 4.341 4.470 0.017 0.000 0.223 228 S C 2.125 176.663 174.600 -0.104 0.000 1.032 228 S CA 1.825 59.993 58.200 -0.054 0.000 1.005 228 S CB -0.810 62.386 63.200 -0.007 0.000 0.867 228 S HN 0.521 nan 8.310 nan 0.000 0.449 229 S N 0.700 116.418 115.700 0.030 0.000 2.348 229 S HA 0.004 4.484 4.470 0.017 0.000 0.221 229 S C 1.889 176.528 174.600 0.065 0.000 1.033 229 S CA 1.443 59.717 58.200 0.123 0.000 1.010 229 S CB -0.634 62.747 63.200 0.301 0.000 0.891 229 S HN 0.576 nan 8.310 nan 0.000 0.442 230 L N 1.038 122.293 121.223 0.054 0.000 2.046 230 L HA -0.129 4.221 4.340 0.017 0.000 0.208 230 L C 2.423 179.281 176.870 -0.020 0.000 1.077 230 L CA 1.550 56.420 54.840 0.049 0.000 0.747 230 L CB -0.848 41.221 42.059 0.017 0.000 0.896 230 L HN 0.283 nan 8.230 nan 0.000 0.432 231 D N 0.106 120.455 120.400 -0.085 0.000 2.123 231 D HA -0.167 4.483 4.640 0.017 0.000 0.196 231 D C 1.998 178.168 176.300 -0.217 0.000 0.992 231 D CA 1.069 54.993 54.000 -0.127 0.000 0.833 231 D CB -0.229 40.490 40.800 -0.136 0.000 0.954 231 D HN 0.249 nan 8.370 nan 0.000 0.455 232 N N -0.130 118.327 118.700 -0.405 0.000 2.142 232 N HA -0.076 4.674 4.740 0.017 0.000 0.186 232 N C 1.925 177.159 175.510 -0.460 0.000 1.023 232 N CA 0.678 53.274 53.050 -0.755 0.000 0.852 232 N CB -0.263 37.103 38.487 -1.869 0.000 0.998 232 N HN 0.298 nan 8.380 nan 0.000 0.424 233 M N 0.363 119.925 119.600 -0.063 0.000 2.117 233 M HA -0.058 4.432 4.480 0.017 0.000 0.262 233 M C 2.209 178.639 176.300 0.217 0.000 1.065 233 M CA 1.447 56.983 55.300 0.394 0.000 1.114 233 M CB -0.240 32.642 32.600 0.468 0.000 1.361 233 M HN 0.138 nan 8.290 nan 0.000 0.408 234 A N 1.494 124.356 122.820 0.069 0.000 1.877 234 A HA -0.219 4.111 4.320 0.017 0.000 0.216 234 A C 2.092 179.662 177.584 -0.023 0.000 1.186 234 A CA 2.211 54.269 52.037 0.035 0.000 0.620 234 A CB -0.669 18.331 19.000 0.002 0.000 0.822 234 A HN 0.588 nan 8.150 nan 0.000 0.443 235 K N -1.157 119.185 120.400 -0.096 0.000 2.296 235 K HA 0.016 4.346 4.320 0.017 0.000 0.200 235 K C 1.478 177.966 176.600 -0.187 0.000 1.048 235 K CA 1.733 57.945 56.287 -0.125 0.000 0.966 235 K CB -0.425 31.991 32.500 -0.141 0.000 0.754 235 K HN 0.262 nan 8.250 nan 0.000 0.466 236 T N -0.270 114.109 114.554 -0.292 0.000 2.852 236 T HA -0.009 4.351 4.350 0.017 0.000 0.256 236 T C 0.731 175.043 174.700 -0.647 0.000 1.038 236 T CA 0.857 62.595 62.100 -0.604 0.000 1.141 236 T CB -0.077 68.105 68.868 -1.143 0.000 0.869 236 T HN 0.388 nan 8.240 nan 0.000 0.439 237 W N 0.763 122.076 121.300 0.021 0.000 2.871 237 W HA 0.343 5.013 4.660 0.017 0.000 0.340 237 W C 0.090 176.574 176.519 -0.058 0.000 1.058 237 W CA -0.623 56.708 57.345 -0.023 0.000 1.633 237 W CB -0.348 29.081 29.460 -0.052 0.000 1.067 237 W HN 0.254 nan 8.180 nan 0.000 0.554 238 N N 1.718 120.481 118.700 0.106 0.000 2.716 238 N HA -0.169 4.581 4.740 0.017 0.000 0.250 238 N C -0.070 175.460 175.510 0.033 0.000 1.033 238 N CA 1.167 54.244 53.050 0.046 0.000 0.727 238 N CB -1.201 37.293 38.487 0.012 0.000 0.950 238 N HN 0.068 nan 8.380 nan 0.000 0.541 239 K N 1.049 121.480 120.400 0.051 0.000 2.139 239 K HA 0.325 4.655 4.320 0.017 0.000 0.243 239 K C 0.786 177.405 176.600 0.033 0.000 0.983 239 K CA -0.473 55.812 56.287 -0.003 0.000 0.890 239 K CB 1.191 33.666 32.500 -0.042 0.000 1.090 239 K HN 0.153 nan 8.250 nan 0.000 0.445 240 E N 1.195 121.413 120.200 0.030 0.000 2.392 240 E HA 0.142 4.502 4.350 0.017 0.000 0.264 240 E C -0.159 176.487 176.600 0.077 0.000 1.024 240 E CA 0.137 56.573 56.400 0.060 0.000 0.903 240 E CB 0.630 30.376 29.700 0.077 0.000 0.963 240 E HN 0.296 nan 8.360 nan 0.000 0.432 241 I N 1.240 121.863 120.570 0.088 0.000 2.646 241 I HA 0.584 4.764 4.170 0.017 0.000 0.299 241 I C -0.529 175.655 176.117 0.112 0.000 1.036 241 I CA -0.610 60.749 61.300 0.097 0.000 1.074 241 I CB 1.988 40.043 38.000 0.091 0.000 1.258 241 I HN 0.504 nan 8.210 nan 0.000 0.430 242 A N 4.411 127.299 122.820 0.114 0.000 2.574 242 A HA 0.699 5.030 4.320 0.017 0.000 0.297 242 A C -1.448 176.223 177.584 0.146 0.000 1.062 242 A CA -0.490 51.638 52.037 0.152 0.000 0.686 242 A CB 1.721 20.838 19.000 0.194 0.000 1.285 242 A HN 0.338 nan 8.150 nan 0.000 0.403 243 V N 3.133 123.154 119.914 0.179 0.000 2.353 243 V HA 0.256 4.387 4.120 0.017 0.000 0.264 243 V C 1.237 177.488 176.094 0.260 0.000 1.049 243 V CA 0.452 62.856 62.300 0.173 0.000 0.896 243 V CB 0.993 32.907 31.823 0.151 0.000 1.025 243 V HN 1.211 nan 8.190 nan 0.000 0.475 244 V N 1.430 121.429 119.914 0.141 0.000 3.649 244 V HA 0.420 4.550 4.120 0.017 0.000 0.275 244 V C 0.518 176.688 176.094 0.126 0.000 1.281 244 V CA 0.547 62.920 62.300 0.122 0.000 1.143 244 V CB -0.399 31.332 31.823 -0.154 0.000 0.892 244 V HN 0.828 nan 8.190 nan 0.000 0.441 245 E N -0.327 119.932 120.200 0.099 0.000 2.321 245 E HA 0.622 4.982 4.350 0.017 0.000 0.281 245 E C -1.141 175.321 176.600 -0.230 0.000 0.910 245 E CA -0.166 56.261 56.400 0.045 0.000 0.770 245 E CB 2.407 32.103 29.700 -0.007 0.000 1.225 245 E HN 0.290 nan 8.360 nan 0.000 0.417 246 T N 2.079 116.512 114.554 -0.202 0.000 2.830 246 T HA 0.446 4.806 4.350 0.017 0.000 0.322 246 T C -1.876 172.708 174.700 -0.193 0.000 1.501 246 T CA -0.537 61.386 62.100 -0.296 0.000 1.036 246 T CB 1.391 70.353 68.868 0.157 0.000 1.379 246 T HN 0.536 nan 8.240 nan 0.000 0.493 247 N N 0.714 119.446 118.700 0.054 0.000 2.494 247 N HA 0.570 5.320 4.740 0.017 0.000 0.270 247 N C -2.142 173.608 175.510 0.399 0.000 1.285 247 N CA -0.923 52.217 53.050 0.150 0.000 0.812 247 N CB 2.147 40.978 38.487 0.574 0.000 1.557 247 N HN 0.509 nan 8.380 nan 0.000 0.487 248 W N 3.202 124.758 121.300 0.427 0.000 3.211 248 W HA 0.365 5.035 4.660 0.017 0.000 0.335 248 W C -3.188 173.547 176.519 0.360 0.000 1.113 248 W CA -1.292 56.184 57.345 0.217 0.000 1.235 248 W CB 1.996 31.556 29.460 0.167 0.000 1.365 248 W HN 0.342 nan 8.180 nan 0.000 0.476 249 P HA 0.132 nan 4.420 nan 0.000 0.278 249 P C 0.650 177.937 177.300 -0.021 0.000 1.238 249 P CA 0.041 63.002 63.100 -0.233 0.000 0.794 249 P CB 1.496 32.861 31.700 -0.559 0.000 0.955 250 I N -1.207 119.405 120.570 0.071 0.000 3.860 250 I HA 0.286 4.466 4.170 0.017 0.000 0.319 250 I C 0.397 176.561 176.117 0.077 0.000 1.279 250 I CA 0.108 61.500 61.300 0.153 0.000 1.220 250 I CB 0.291 38.377 38.000 0.143 0.000 1.027 250 I HN 0.167 nan 8.210 nan 0.000 0.428 251 S N 0.246 115.896 115.700 -0.083 0.000 2.605 251 S HA 0.451 4.931 4.470 0.017 0.000 0.279 251 S C -1.208 173.156 174.600 -0.393 0.000 1.166 251 S CA -0.509 57.602 58.200 -0.148 0.000 0.975 251 S CB 1.576 64.733 63.200 -0.072 0.000 1.111 251 S HN 0.290 nan 8.310 nan 0.000 0.465 252 c N 8.397 126.665 118.600 -0.554 0.000 3.392 252 c HA 0.512 5.092 4.570 0.017 0.000 0.217 252 c C -1.550 172.331 174.090 -0.349 0.000 1.222 252 c CA -1.019 54.918 56.329 -0.653 0.000 1.200 252 c CB 0.458 42.191 42.510 -1.294 0.000 1.818 252 c HN 0.821 nan 8.230 nan 0.000 0.586 253 P HA -0.012 nan 4.420 nan 0.000 0.229 253 P C 0.213 177.468 177.300 -0.076 0.000 1.160 253 P CA 1.223 64.275 63.100 -0.082 0.000 0.777 253 P CB 0.065 31.728 31.700 -0.061 0.000 0.814 254 N N 0.321 118.955 118.700 -0.111 0.000 2.679 254 N HA 0.193 4.944 4.740 0.017 0.000 0.302 254 N C -2.490 172.963 175.510 -0.094 0.000 1.941 254 N CA -1.420 51.577 53.050 -0.089 0.000 0.875 254 N CB 1.052 39.483 38.487 -0.092 0.000 1.278 254 N HN 0.025 nan 8.380 nan 0.000 0.490 255 P HA 0.065 nan 4.420 nan 0.000 0.275 255 P C 0.100 177.384 177.300 -0.027 0.000 1.227 255 P CA -0.135 62.966 63.100 0.002 0.000 0.781 255 P CB 1.901 33.707 31.700 0.178 0.000 0.906 256 R N 1.522 121.981 120.500 -0.067 0.000 2.200 256 R HA 0.054 4.404 4.340 0.017 0.000 0.208 256 R C -0.004 176.031 176.300 -0.441 0.000 1.033 256 R CA 0.793 56.739 56.100 -0.258 0.000 1.000 256 R CB 0.099 30.207 30.300 -0.320 0.000 0.906 256 R HN 0.502 nan 8.270 nan 0.000 0.462 257 Y N -1.052 119.269 120.300 0.035 0.000 2.536 257 Y HA 0.348 4.908 4.550 0.017 0.000 0.347 257 Y C 0.020 175.976 175.900 0.094 0.000 1.000 257 Y CA -1.085 57.037 58.100 0.038 0.000 1.051 257 Y CB 2.046 40.505 38.460 -0.000 0.000 1.259 257 Y HN -0.198 nan 8.280 nan 0.000 0.468 258 S N 1.600 117.453 115.700 0.255 0.000 2.576 258 S HA 0.290 4.770 4.470 0.017 0.000 0.276 258 S C -0.601 174.165 174.600 0.276 0.000 1.339 258 S CA -0.523 57.832 58.200 0.259 0.000 1.039 258 S CB 0.073 63.374 63.200 0.170 0.000 0.902 258 S HN 0.307 nan 8.310 nan 0.000 0.516 259 F N 2.674 122.682 119.950 0.096 0.000 2.410 259 F HA 0.327 4.864 4.527 0.017 0.000 0.334 259 F C -1.841 174.001 175.800 0.069 0.000 1.134 259 F CA -1.893 56.160 58.000 0.089 0.000 1.227 259 F CB -0.310 38.781 39.000 0.152 0.000 1.194 259 F HN 0.316 nan 8.300 nan 0.000 0.571 260 P HA -0.003 nan 4.420 nan 0.000 0.266 260 P C 0.461 177.863 177.300 0.169 0.000 1.195 260 P CA 0.338 63.496 63.100 0.097 0.000 0.768 260 P CB 0.558 32.301 31.700 0.071 0.000 0.838 261 S N 1.769 117.538 115.700 0.115 0.000 2.374 261 S HA -0.238 4.242 4.470 0.017 0.000 0.227 261 S C 1.114 175.785 174.600 0.118 0.000 1.037 261 S CA 1.841 60.106 58.200 0.109 0.000 1.024 261 S CB -1.142 62.103 63.200 0.076 0.000 0.861 261 S HN 0.583 nan 8.310 nan 0.000 0.456 262 D N 1.465 121.941 120.400 0.127 0.000 2.323 262 D HA 0.081 4.731 4.640 0.017 0.000 0.239 262 D C 1.175 177.567 176.300 0.153 0.000 1.129 262 D CA 0.482 54.554 54.000 0.120 0.000 0.865 262 D CB 0.003 40.864 40.800 0.102 0.000 0.913 262 D HN 0.615 nan 8.370 nan 0.000 0.517 263 V N -4.781 115.262 119.914 0.216 0.000 3.382 263 V HA 0.278 4.408 4.120 0.017 0.000 0.296 263 V C 1.566 177.832 176.094 0.287 0.000 1.529 263 V CA -0.526 61.934 62.300 0.266 0.000 1.048 263 V CB -0.205 31.895 31.823 0.462 0.000 0.878 263 V HN -0.118 nan 8.190 nan 0.000 0.442 264 K N 1.321 121.848 120.400 0.211 0.000 2.280 264 K HA -0.008 4.322 4.320 0.017 0.000 0.202 264 K C 1.396 178.013 176.600 0.028 0.000 1.047 264 K CA 1.481 57.846 56.287 0.130 0.000 0.942 264 K CB -0.081 32.478 32.500 0.100 0.000 0.739 264 K HN 0.507 nan 8.250 nan 0.000 0.457 265 N N 0.535 119.252 118.700 0.030 0.000 2.353 265 N HA 0.054 4.804 4.740 0.017 0.000 0.185 265 N C 0.223 175.711 175.510 -0.037 0.000 1.098 265 N CA 0.324 53.364 53.050 -0.017 0.000 0.872 265 N CB 0.396 38.878 38.487 -0.008 0.000 0.970 265 N HN 0.131 nan 8.380 nan 0.000 0.467 266 I N 3.848 124.409 120.570 -0.014 0.000 2.452 266 I HA 0.098 4.278 4.170 0.017 0.000 0.287 266 I C -1.839 174.294 176.117 0.027 0.000 1.079 266 I CA -1.398 59.874 61.300 -0.047 0.000 1.387 266 I CB 0.816 38.643 38.000 -0.288 0.000 1.404 266 I HN -0.176 nan 8.210 nan 0.000 0.522 267 P HA 0.124 nan 4.420 nan 0.000 0.276 267 P C -0.924 176.497 177.300 0.202 0.000 1.244 267 P CA -0.291 62.777 63.100 -0.053 0.000 0.801 267 P CB 0.592 32.288 31.700 -0.006 0.000 1.006 268 F N 1.274 121.338 119.950 0.189 0.000 2.462 268 F HA 0.346 4.883 4.527 0.017 0.000 0.354 268 F C 1.188 177.070 175.800 0.136 0.000 1.192 268 F CA 0.174 58.257 58.000 0.139 0.000 1.173 268 F CB -0.650 38.308 39.000 -0.069 0.000 1.402 268 F HN 0.332 nan 8.300 nan 0.000 0.595 269 S N 2.208 118.139 115.700 0.386 0.000 2.643 269 S HA 0.460 4.940 4.470 0.017 0.000 0.266 269 S C -2.743 172.001 174.600 0.240 0.000 1.130 269 S CA -1.235 57.108 58.200 0.238 0.000 0.817 269 S CB 2.007 65.302 63.200 0.158 0.000 1.107 269 S HN 0.016 nan 8.310 nan 0.000 0.471 270 P HA -0.023 nan 4.420 nan 0.000 0.216 270 P C 0.960 178.320 177.300 0.099 0.000 1.150 270 P CA 1.461 64.633 63.100 0.120 0.000 0.837 270 P CB -0.008 31.729 31.700 0.062 0.000 0.786 271 E N -0.644 119.604 120.200 0.080 0.000 2.077 271 E HA -0.111 4.249 4.350 0.017 0.000 0.193 271 E C 2.277 178.904 176.600 0.046 0.000 0.989 271 E CA 1.637 58.063 56.400 0.044 0.000 0.800 271 E CB -1.512 28.207 29.700 0.032 0.000 0.746 271 E HN 0.211 nan 8.360 nan 0.000 0.452 272 G N 0.474 109.339 108.800 0.109 0.000 2.422 272 G HA2 -0.312 3.658 3.960 0.017 0.000 0.218 272 G HA3 -0.312 3.658 3.960 0.017 0.000 0.218 272 G C 1.417 176.293 174.900 -0.040 0.000 1.146 272 G CA 0.652 45.797 45.100 0.075 0.000 0.769 272 G HN 0.221 nan 8.290 nan 0.000 0.547 273 Q N 0.047 119.984 119.800 0.228 0.000 2.096 273 Q HA -0.141 4.209 4.340 0.017 0.000 0.204 273 Q C 2.982 179.046 176.000 0.106 0.000 0.982 273 Q CA 1.937 57.914 55.803 0.290 0.000 0.850 273 Q CB -0.462 28.474 28.738 0.331 0.000 0.901 273 Q HN 0.671 nan 8.270 nan 0.000 0.422 274 T N -1.947 112.619 114.554 0.021 0.000 2.788 274 T HA -0.134 4.226 4.350 0.017 0.000 0.268 274 T C 1.961 176.618 174.700 -0.071 0.000 1.044 274 T CA 1.704 63.772 62.100 -0.054 0.000 1.139 274 T CB -0.553 68.277 68.868 -0.064 0.000 0.867 274 T HN 0.113 nan 8.240 nan 0.000 0.454 275 T N 1.230 115.737 114.554 -0.078 0.000 2.737 275 T HA 0.051 4.411 4.350 0.017 0.000 0.265 275 T C 1.326 175.953 174.700 -0.122 0.000 1.038 275 T CA 1.325 63.361 62.100 -0.106 0.000 1.144 275 T CB -0.622 68.174 68.868 -0.121 0.000 0.866 275 T HN 0.420 nan 8.240 nan 0.000 0.434 276 F N 1.690 121.431 119.950 -0.347 0.000 2.075 276 F HA -0.035 4.502 4.527 0.017 0.000 0.297 276 F C 2.006 177.762 175.800 -0.072 0.000 1.113 276 F CA 1.019 58.825 58.000 -0.325 0.000 1.218 276 F CB -0.501 38.135 39.000 -0.608 0.000 0.984 276 F HN 0.075 nan 8.300 nan 0.000 0.472 277 I N -0.381 120.207 120.570 0.030 0.000 2.163 277 I HA -0.345 3.835 4.170 0.017 0.000 0.243 277 I C 2.225 178.250 176.117 -0.153 0.000 1.085 277 I CA 1.865 63.150 61.300 -0.025 0.000 1.347 277 I CB -0.960 37.050 38.000 0.015 0.000 1.044 277 I HN 0.161 nan 8.210 nan 0.000 0.408 278 T N 0.606 115.069 114.554 -0.152 0.000 2.788 278 T HA -0.127 4.233 4.350 0.017 0.000 0.268 278 T C 1.697 176.306 174.700 -0.151 0.000 1.044 278 T CA 1.386 63.399 62.100 -0.144 0.000 1.139 278 T CB -0.297 68.498 68.868 -0.122 0.000 0.867 278 T HN 0.284 nan 8.240 nan 0.000 0.454 279 N N 0.887 119.474 118.700 -0.189 0.000 2.106 279 N HA -0.040 4.710 4.740 0.017 0.000 0.188 279 N C 1.955 177.325 175.510 -0.232 0.000 1.029 279 N CA 0.683 53.617 53.050 -0.192 0.000 0.848 279 N CB -0.786 37.585 38.487 -0.192 0.000 1.007 279 N HN 0.194 nan 8.380 nan 0.000 0.423 280 V N 1.424 121.128 119.914 -0.349 0.000 2.407 280 V HA -0.169 3.961 4.120 0.017 0.000 0.248 280 V C 2.356 178.345 176.094 -0.175 0.000 1.055 280 V CA 1.699 63.809 62.300 -0.317 0.000 1.049 280 V CB -1.000 30.601 31.823 -0.370 0.000 0.662 280 V HN 0.292 nan 8.190 nan 0.000 0.455 281 A N 0.447 123.189 122.820 -0.131 0.000 1.877 281 A HA -0.234 4.096 4.320 0.017 0.000 0.216 281 A C 2.070 179.611 177.584 -0.070 0.000 1.186 281 A CA 2.056 54.052 52.037 -0.069 0.000 0.620 281 A CB -0.638 18.325 19.000 -0.062 0.000 0.822 281 A HN 0.586 nan 8.150 nan 0.000 0.443 282 N N -0.189 118.457 118.700 -0.090 0.000 2.396 282 N HA -0.020 4.730 4.740 0.017 0.000 0.180 282 N C 1.621 177.084 175.510 -0.077 0.000 1.028 282 N CA 1.060 54.065 53.050 -0.075 0.000 0.893 282 N CB -0.287 38.154 38.487 -0.076 0.000 0.967 282 N HN 0.578 nan 8.380 nan 0.000 0.440 283 I N 0.321 120.830 120.570 -0.103 0.000 2.202 283 I HA -0.197 3.983 4.170 0.017 0.000 0.242 283 I C 2.087 178.154 176.117 -0.083 0.000 1.091 283 I CA 0.690 61.926 61.300 -0.106 0.000 1.368 283 I CB -0.185 37.719 38.000 -0.161 0.000 1.058 283 I HN -0.123 nan 8.210 nan 0.000 0.410 284 V N 0.177 120.045 119.914 -0.076 0.000 2.287 284 V HA -0.287 3.843 4.120 0.017 0.000 0.248 284 V C 2.477 178.559 176.094 -0.020 0.000 1.053 284 V CA 2.200 64.479 62.300 -0.035 0.000 1.027 284 V CB -0.605 31.215 31.823 -0.004 0.000 0.646 284 V HN 0.375 nan 8.190 nan 0.000 0.447 285 S N 0.562 116.246 115.700 -0.027 0.000 2.442 285 S HA -0.144 4.336 4.470 0.017 0.000 0.236 285 S C 2.054 176.637 174.600 -0.027 0.000 1.007 285 S CA 1.444 59.631 58.200 -0.023 0.000 0.965 285 S CB -0.298 62.884 63.200 -0.029 0.000 0.773 285 S HN 0.827 nan 8.310 nan 0.000 0.504 286 S N 0.464 116.143 115.700 -0.036 0.000 2.562 286 S HA 0.127 4.607 4.470 0.017 0.000 0.221 286 S C 0.497 175.077 174.600 -0.034 0.000 0.975 286 S CA -0.277 57.901 58.200 -0.037 0.000 0.918 286 S CB -0.226 62.948 63.200 -0.044 0.000 0.772 286 S HN 0.134 nan 8.310 nan 0.000 0.531 287 V N 2.237 122.134 119.914 -0.028 0.000 2.539 287 V HA 0.417 4.547 4.120 0.017 0.000 0.292 287 V C 0.633 176.718 176.094 -0.014 0.000 1.045 287 V CA -0.759 61.527 62.300 -0.024 0.000 0.945 287 V CB 1.473 33.287 31.823 -0.016 0.000 0.993 287 V HN 0.427 nan 8.190 nan 0.000 0.464 288 S N 4.856 120.546 115.700 -0.017 0.000 2.555 288 S HA 0.127 4.607 4.470 0.017 0.000 0.293 288 S C 1.025 175.628 174.600 0.005 0.000 1.248 288 S CA 0.140 58.333 58.200 -0.011 0.000 1.096 288 S CB -0.686 62.503 63.200 -0.019 0.000 0.881 288 S HN 0.803 nan 8.310 nan 0.000 0.498 289 R N 1.603 122.108 120.500 0.009 0.000 3.878 289 R HA -0.140 4.210 4.340 0.017 0.000 0.330 289 R C 0.564 176.889 176.300 0.042 0.000 1.186 289 R CA 0.659 56.773 56.100 0.024 0.000 0.885 289 R CB -2.430 27.886 30.300 0.026 0.000 1.377 289 R HN 0.709 nan 8.270 nan 0.000 0.523 290 G N 0.709 109.529 108.800 0.033 0.000 2.372 290 G HA2 0.396 4.366 3.960 0.017 0.000 0.286 290 G HA3 0.396 4.366 3.960 0.017 0.000 0.286 290 G C 0.948 175.884 174.900 0.061 0.000 1.153 290 G CA 0.061 45.189 45.100 0.047 0.000 0.985 290 G HN 0.241 nan 8.290 nan 0.000 0.429 291 V N 0.453 120.435 119.914 0.113 0.000 3.502 291 V HA 0.684 4.814 4.120 0.017 0.000 0.288 291 V C 0.759 176.995 176.094 0.236 0.000 1.461 291 V CA 0.458 62.843 62.300 0.142 0.000 1.029 291 V CB 0.130 32.064 31.823 0.185 0.000 0.843 291 V HN 0.885 nan 8.190 nan 0.000 0.438 292 G N 0.017 108.970 108.800 0.255 0.000 2.704 292 G HA2 0.691 4.661 3.960 0.017 0.000 0.293 292 G HA3 0.691 4.661 3.960 0.017 0.000 0.293 292 G C -2.165 172.876 174.900 0.235 0.000 1.421 292 G CA -0.645 44.635 45.100 0.299 0.000 0.870 292 G HN 0.439 nan 8.290 nan 0.000 0.492 293 L N 0.036 121.341 121.223 0.136 0.000 2.493 293 L HA 0.809 5.159 4.340 0.017 0.000 0.265 293 L C -1.869 175.047 176.870 0.077 0.000 0.954 293 L CA -0.873 54.082 54.840 0.192 0.000 0.844 293 L CB 1.750 43.898 42.059 0.149 0.000 1.302 293 L HN 0.440 nan 8.230 nan 0.000 0.405 294 F N 3.994 124.110 119.950 0.278 0.000 2.507 294 F HA 0.360 4.897 4.527 0.017 0.000 0.328 294 F C -0.582 175.442 175.800 0.373 0.000 1.136 294 F CA -0.497 57.686 58.000 0.305 0.000 0.930 294 F CB 1.512 40.656 39.000 0.240 0.000 1.166 294 F HN 0.319 nan 8.300 nan 0.000 0.436 295 Y N 2.565 123.164 120.300 0.497 0.000 2.319 295 Y HA 0.206 4.766 4.550 0.017 0.000 0.328 295 Y C -0.675 175.548 175.900 0.538 0.000 1.133 295 Y CA -0.840 57.577 58.100 0.529 0.000 1.265 295 Y CB 0.687 39.507 38.460 0.600 0.000 1.218 295 Y HN 0.668 nan 8.280 nan 0.000 0.508 296 W N 7.555 128.901 121.300 0.076 0.000 2.332 296 W HA 0.284 4.954 4.660 0.016 0.000 0.306 296 W C -0.302 176.459 176.519 0.403 0.000 1.149 296 W CA -0.683 56.823 57.345 0.269 0.000 1.271 296 W CB 0.221 29.867 29.460 0.310 0.000 1.243 296 W HN 0.664 nan 8.180 nan 0.000 0.459 297 E N 5.267 125.369 120.200 -0.162 0.000 2.210 297 E HA -0.235 4.125 4.350 0.017 0.000 0.201 297 E C -1.585 175.165 176.600 0.251 0.000 1.339 297 E CA 0.816 57.129 56.400 -0.144 0.000 0.699 297 E CB -0.902 28.461 29.700 -0.561 0.000 1.126 297 E HN 0.495 nan 8.360 nan 0.000 0.355 298 P HA -0.112 nan 4.420 nan 0.000 0.222 298 P C 0.804 178.329 177.300 0.375 0.000 1.147 298 P CA 1.578 64.973 63.100 0.492 0.000 0.790 298 P CB 0.310 32.278 31.700 0.447 0.000 0.780 299 A N -2.229 120.646 122.820 0.091 0.000 2.465 299 A HA 0.124 4.454 4.320 0.017 0.000 0.255 299 A C 0.541 178.201 177.584 0.127 0.000 1.274 299 A CA -0.522 51.388 52.037 -0.212 0.000 0.920 299 A CB -0.952 17.481 19.000 -0.945 0.000 1.033 299 A HN 0.112 nan 8.150 nan 0.000 0.516 300 W N 2.602 123.902 121.300 0.000 0.000 1.518 300 W HA 0.246 4.916 4.660 0.018 0.000 0.426 300 W C 1.114 177.656 176.519 0.039 0.000 0.675 300 W CA -1.361 55.997 57.345 0.021 0.000 1.936 300 W CB -0.546 28.890 29.460 -0.041 0.000 1.749 300 W HN 0.523 nan 8.180 nan 0.000 0.247 301 I N -1.026 119.697 120.570 0.255 0.000 2.567 301 I HA -0.205 3.975 4.170 0.017 0.000 0.257 301 I C 1.064 177.138 176.117 -0.072 0.000 1.184 301 I CA 1.452 62.781 61.300 0.048 0.000 1.451 301 I CB -0.488 37.487 38.000 -0.042 0.000 1.089 301 I HN 0.101 nan 8.210 nan 0.000 0.441 302 H N 0.754 119.921 119.070 0.161 0.000 2.539 302 H HA 0.154 4.720 4.556 0.017 0.000 0.267 302 H C 0.281 175.537 175.328 -0.120 0.000 0.982 302 H CA 0.211 56.299 56.048 0.067 0.000 1.146 302 H CB 0.084 29.939 29.762 0.156 0.000 1.382 302 H HN 0.383 nan 8.280 nan 0.000 0.577 303 N N -0.092 118.444 118.700 -0.273 0.000 2.646 303 N HA 0.170 4.920 4.740 0.017 0.000 0.296 303 N C 0.810 176.090 175.510 -0.384 0.000 1.886 303 N CA 0.311 53.012 53.050 -0.583 0.000 0.855 303 N CB -0.001 37.542 38.487 -1.572 0.000 1.336 303 N HN 0.156 nan 8.380 nan 0.000 0.496 304 A N 0.938 123.655 122.820 -0.172 0.000 1.927 304 A HA -0.261 4.069 4.320 0.017 0.000 0.220 304 A C 1.931 179.462 177.584 -0.089 0.000 1.185 304 A CA 1.956 53.947 52.037 -0.077 0.000 0.639 304 A CB -0.605 18.367 19.000 -0.045 0.000 0.820 304 A HN 0.727 nan 8.150 nan 0.000 0.451 305 N N 0.114 118.722 118.700 -0.154 0.000 2.512 305 N HA -0.033 4.717 4.740 0.017 0.000 0.183 305 N C 0.440 175.842 175.510 -0.180 0.000 1.073 305 N CA 0.979 53.913 53.050 -0.193 0.000 0.911 305 N CB -0.625 37.730 38.487 -0.221 0.000 0.964 305 N HN 0.551 nan 8.380 nan 0.000 0.447 306 L N -0.036 121.099 121.223 -0.147 0.000 3.739 306 L HA -0.252 4.098 4.340 0.017 0.000 0.442 306 L C 1.108 177.990 176.870 0.020 0.000 1.241 306 L CA 0.438 55.277 54.840 -0.002 0.000 0.819 306 L CB -2.070 40.156 42.059 0.278 0.000 1.679 306 L HN 0.511 nan 8.230 nan 0.000 0.889 307 G N -0.891 107.820 108.800 -0.149 0.000 2.189 307 G HA2 -0.353 3.617 3.960 0.017 0.000 0.267 307 G HA3 -0.353 3.617 3.960 0.017 0.000 0.267 307 G C 0.403 175.224 174.900 -0.131 0.000 0.975 307 G CA 0.861 45.865 45.100 -0.161 0.000 0.644 307 G HN 1.047 nan 8.290 nan 0.000 0.537 308 S N -0.937 114.614 115.700 -0.248 0.000 2.745 308 S HA 0.739 5.219 4.470 0.017 0.000 0.292 308 S C 1.590 175.953 174.600 -0.395 0.000 1.133 308 S CA 0.747 58.688 58.200 -0.433 0.000 0.998 308 S CB 1.676 64.096 63.200 -1.300 0.000 1.087 308 S HN 1.343 nan 8.310 nan 0.000 0.551 309 S N -0.931 114.527 115.700 -0.404 0.000 2.522 309 S HA 0.072 4.553 4.470 0.017 0.000 0.227 309 S C 0.661 175.063 174.600 -0.331 0.000 0.986 309 S CA -0.248 57.790 58.200 -0.271 0.000 0.929 309 S CB -1.043 62.059 63.200 -0.162 0.000 0.769 309 S HN 0.648 nan 8.310 nan 0.000 0.529 310 c N 2.524 120.812 118.600 -0.520 0.000 2.514 310 c HA 0.730 5.310 4.570 0.017 0.000 0.392 310 c C 2.138 176.010 174.090 -0.363 0.000 1.294 310 c CA -0.205 55.842 56.329 -0.470 0.000 1.957 310 c CB 0.056 42.200 42.510 -0.610 0.000 2.541 310 c HN 0.652 nan 8.230 nan 0.000 0.569 311 A N 2.224 124.878 122.820 -0.276 0.000 1.917 311 A HA -0.104 4.226 4.320 0.017 0.000 0.219 311 A C 0.810 178.300 177.584 -0.157 0.000 1.182 311 A CA 1.959 53.880 52.037 -0.192 0.000 0.633 311 A CB -0.105 18.806 19.000 -0.148 0.000 0.819 311 A HN 0.864 nan 8.150 nan 0.000 0.448 312 D N -2.054 118.254 120.400 -0.154 0.000 2.736 312 D HA 0.296 4.947 4.640 0.017 0.000 0.243 312 D C -0.922 175.368 176.300 -0.017 0.000 1.304 312 D CA -0.499 53.462 54.000 -0.065 0.000 0.934 312 D CB 0.734 41.521 40.800 -0.020 0.000 1.382 312 D HN 0.053 nan 8.370 nan 0.000 0.571 313 N N 1.428 120.171 118.700 0.071 0.000 2.177 313 N HA 0.040 4.790 4.740 0.017 0.000 0.218 313 N C 0.353 176.101 175.510 0.396 0.000 1.182 313 N CA 0.029 53.221 53.050 0.237 0.000 0.882 313 N CB 1.073 39.726 38.487 0.276 0.000 1.052 313 N HN 0.539 nan 8.380 nan 0.000 0.519 314 T N -1.625 113.105 114.554 0.293 0.000 2.788 314 T HA 0.339 4.699 4.350 0.017 0.000 0.287 314 T C 1.041 175.927 174.700 0.309 0.000 1.007 314 T CA -0.240 62.069 62.100 0.349 0.000 1.005 314 T CB 1.091 70.132 68.868 0.289 0.000 1.012 314 T HN -0.067 nan 8.240 nan 0.000 0.530 315 M N 0.447 120.256 119.600 0.347 0.000 2.589 315 M HA 0.389 4.879 4.480 0.017 0.000 0.344 315 M C -1.280 175.078 176.300 0.097 0.000 1.168 315 M CA -0.173 55.234 55.300 0.178 0.000 0.956 315 M CB 0.192 32.825 32.600 0.055 0.000 1.370 315 M HN 0.448 nan 8.290 nan 0.000 0.518 316 F N -0.336 119.686 119.950 0.120 0.000 2.588 316 F HA 0.453 4.990 4.527 0.017 0.000 0.314 316 F C 0.753 176.614 175.800 0.101 0.000 1.069 316 F CA -1.271 56.806 58.000 0.128 0.000 0.931 316 F CB 1.542 40.660 39.000 0.197 0.000 1.260 316 F HN -0.035 nan 8.300 nan 0.000 0.465 317 S N 1.027 116.867 115.700 0.233 0.000 2.608 317 S HA 0.101 4.581 4.470 0.017 0.000 0.261 317 S C 0.674 175.354 174.600 0.133 0.000 1.314 317 S CA -0.560 57.725 58.200 0.141 0.000 0.992 317 S CB 0.798 64.055 63.200 0.095 0.000 0.935 317 S HN 0.639 nan 8.310 nan 0.000 0.564 318 Q N 0.569 120.409 119.800 0.066 0.000 2.500 318 Q HA -0.025 4.325 4.340 0.017 0.000 0.213 318 Q C 1.965 177.960 176.000 -0.008 0.000 0.974 318 Q CA 1.231 57.042 55.803 0.013 0.000 0.918 318 Q CB -0.380 28.358 28.738 -0.001 0.000 0.980 318 Q HN 0.924 nan 8.270 nan 0.000 0.505 319 S N -2.110 113.607 115.700 0.029 0.000 2.556 319 S HA 0.297 4.777 4.470 0.017 0.000 0.216 319 S C 1.270 175.883 174.600 0.022 0.000 0.970 319 S CA 0.415 58.625 58.200 0.016 0.000 0.912 319 S CB 0.640 63.858 63.200 0.030 0.000 0.790 319 S HN 0.364 nan 8.310 nan 0.000 0.504 320 G N 0.802 109.655 108.800 0.088 0.000 2.144 320 G HA2 -0.248 3.722 3.960 0.017 0.000 0.218 320 G HA3 -0.248 3.722 3.960 0.017 0.000 0.218 320 G C -0.255 174.907 174.900 0.437 0.000 0.988 320 G CA 0.068 45.270 45.100 0.169 0.000 0.659 320 G HN 0.720 nan 8.290 nan 0.000 0.522 321 Q N 0.513 120.507 119.800 0.324 0.000 2.257 321 Q HA 0.703 5.053 4.340 0.017 0.000 0.255 321 Q C 0.678 176.733 176.000 0.092 0.000 0.920 321 Q CA -0.044 55.905 55.803 0.243 0.000 0.927 321 Q CB 1.030 29.834 28.738 0.110 0.000 1.229 321 Q HN 0.985 nan 8.270 nan 0.000 0.433 322 A N 4.828 127.542 122.820 -0.177 0.000 2.540 322 A HA 0.176 4.506 4.320 0.017 0.000 0.239 322 A C -0.193 177.153 177.584 -0.397 0.000 1.061 322 A CA -0.037 51.484 52.037 -0.860 0.000 0.758 322 A CB 0.051 18.642 19.000 -0.682 0.000 0.991 322 A HN 0.837 nan 8.150 nan 0.000 0.502 323 L N 2.295 123.286 121.223 -0.386 0.000 2.468 323 L HA 0.186 4.536 4.340 0.017 0.000 0.254 323 L C 1.956 178.743 176.870 -0.138 0.000 1.171 323 L CA 0.171 54.913 54.840 -0.163 0.000 0.809 323 L CB 1.012 43.020 42.059 -0.084 0.000 1.155 323 L HN 1.004 nan 8.230 nan 0.000 0.473 324 S N -1.275 114.382 115.700 -0.072 0.000 2.440 324 S HA -0.174 4.306 4.470 0.017 0.000 0.238 324 S C 1.753 176.319 174.600 -0.058 0.000 1.010 324 S CA 1.077 59.244 58.200 -0.055 0.000 0.972 324 S CB -0.532 62.650 63.200 -0.029 0.000 0.774 324 S HN 0.795 nan 8.310 nan 0.000 0.501 325 S N 1.666 117.332 115.700 -0.057 0.000 2.447 325 S HA 0.071 4.551 4.470 0.017 0.000 0.233 325 S C 1.632 176.177 174.600 -0.092 0.000 1.006 325 S CA 0.665 58.828 58.200 -0.062 0.000 0.957 325 S CB -0.706 62.477 63.200 -0.028 0.000 0.773 325 S HN 0.373 nan 8.310 nan 0.000 0.507 326 L N 3.093 124.268 121.223 -0.079 0.000 2.191 326 L HA -0.026 4.324 4.340 0.017 0.000 0.212 326 L C 2.475 179.392 176.870 0.078 0.000 1.103 326 L CA 1.686 56.534 54.840 0.014 0.000 0.769 326 L CB -0.896 41.113 42.059 -0.082 0.000 0.908 326 L HN 0.581 nan 8.230 nan 0.000 0.438 327 S N -2.541 113.155 115.700 -0.007 0.000 2.555 327 S HA -0.104 4.377 4.470 0.017 0.000 0.230 327 S C 1.989 176.565 174.600 -0.041 0.000 0.978 327 S CA 0.766 58.969 58.200 0.004 0.000 0.934 327 S CB -0.936 62.253 63.200 -0.019 0.000 0.766 327 S HN 0.267 nan 8.310 nan 0.000 0.533 328 V N 0.963 120.785 119.914 -0.153 0.000 2.469 328 V HA -0.113 4.017 4.120 0.017 0.000 0.251 328 V C 1.641 177.555 176.094 -0.301 0.000 1.064 328 V CA 1.659 63.796 62.300 -0.272 0.000 1.066 328 V CB -0.956 30.617 31.823 -0.415 0.000 0.667 328 V HN 0.585 nan 8.190 nan 0.000 0.461 329 F N 0.098 120.029 119.950 -0.032 0.000 2.641 329 F HA -0.046 4.492 4.527 0.017 0.000 0.298 329 F C 2.349 178.124 175.800 -0.042 0.000 1.146 329 F CA 1.148 59.126 58.000 -0.037 0.000 1.464 329 F CB -0.416 38.560 39.000 -0.040 0.000 1.101 329 F HN 0.278 nan 8.300 nan 0.000 0.585 330 Q N -0.436 119.407 119.800 0.073 0.000 2.425 330 Q HA 0.087 4.437 4.340 0.017 0.000 0.204 330 Q C 1.251 177.249 176.000 -0.003 0.000 0.933 330 Q CA 0.358 56.180 55.803 0.033 0.000 0.939 330 Q CB 0.195 28.943 28.738 0.017 0.000 1.044 330 Q HN 0.402 nan 8.270 nan 0.000 0.513 331 R N 0.282 120.765 120.500 -0.029 0.000 2.565 331 R HA 0.287 4.637 4.340 0.017 0.000 0.347 331 R C 0.418 176.688 176.300 -0.051 0.000 1.010 331 R CA -0.019 56.055 56.100 -0.044 0.000 1.126 331 R CB 0.610 30.875 30.300 -0.058 0.000 1.331 331 R HN 0.174 nan 8.270 nan 0.000 0.552 332 I N 0.000 120.546 120.570 -0.040 0.000 2.984 332 I HA 0.000 4.180 4.170 0.017 0.000 0.288 332 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 332 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494