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 1sw1_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERVVIGSKPF NEQYILANXI AILLEENGYK AEVKEGLGGT LVNYEALKRN DATA SEQUENCE DIQLYVEYTG TAYNVILRKQ PPELWDQQYI FDEVKKGLLE ADGVVVAAKL DATA SEQUENCE GFRDDYALAV RADWAEENGV EKISDLAEFA DQLVFGSDPE FASRPDGLPQ DATA SEQUENCE IKKVYGFEFK EVKQXEPTLX YEAIKNKQVD VIPAYTTDSR VDLFNLKILE DATA SEQUENCE DDKGALPPYD AIIIVNGNTA KDEKLISVLK LLEDRIDTDT XRALNYQYDV DATA SEQUENCE EKKDAREIAX SFLKEQGLVK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.704 176.600 0.173 0.000 1.382 6 E CA 0.000 56.477 56.400 0.128 0.000 0.976 6 E CB 0.000 29.839 29.700 0.232 0.000 0.812 7 R N 1.952 122.519 120.500 0.111 0.000 2.254 7 R HA 0.512 4.701 4.340 -0.251 0.000 0.318 7 R C -0.943 175.402 176.300 0.076 0.000 1.031 7 R CA -0.299 55.854 56.100 0.088 0.000 0.905 7 R CB 0.650 30.981 30.300 0.052 0.000 1.050 7 R HN 0.160 nan 8.270 nan 0.000 0.456 8 V N 5.830 125.782 119.914 0.063 0.000 2.376 8 V HA 0.268 4.237 4.120 -0.251 0.000 0.287 8 V C -0.272 175.829 176.094 0.011 0.000 1.015 8 V CA -0.845 61.464 62.300 0.015 0.000 0.834 8 V CB 1.606 33.403 31.823 -0.045 0.000 1.001 8 V HN 0.498 nan 8.190 nan 0.000 0.428 9 V N 6.524 126.444 119.914 0.009 0.000 2.439 9 V HA 0.500 4.469 4.120 -0.251 0.000 0.282 9 V C -0.061 176.041 176.094 0.013 0.000 1.039 9 V CA -0.353 61.954 62.300 0.012 0.000 0.913 9 V CB 1.622 33.451 31.823 0.011 0.000 0.983 9 V HN 0.690 nan 8.190 nan 0.000 0.460 10 I N 3.924 124.505 120.570 0.019 0.000 2.362 10 I HA 0.557 4.576 4.170 -0.251 0.000 0.289 10 I C 1.023 177.163 176.117 0.037 0.000 0.994 10 I CA -0.150 61.170 61.300 0.033 0.000 1.158 10 I CB 1.567 39.582 38.000 0.025 0.000 1.315 10 I HN 0.712 nan 8.210 nan 0.000 0.451 11 G N 3.752 112.585 108.800 0.055 0.000 2.616 11 G HA2 0.564 4.373 3.960 -0.251 0.000 0.268 11 G HA3 0.564 4.373 3.960 -0.251 0.000 0.268 11 G C -0.536 174.362 174.900 -0.003 0.000 1.213 11 G CA -0.228 44.869 45.100 -0.006 0.000 0.926 11 G HN 0.699 nan 8.290 nan 0.000 0.523 12 S N -1.039 114.617 115.700 -0.072 0.000 2.548 12 S HA 0.469 4.789 4.470 -0.251 0.000 0.278 12 S C -0.874 173.631 174.600 -0.159 0.000 1.150 12 S CA -1.046 57.085 58.200 -0.115 0.000 0.907 12 S CB 1.762 64.922 63.200 -0.067 0.000 1.108 12 S HN 0.686 nan 8.310 nan 0.000 0.459 13 K N 1.814 122.070 120.400 -0.240 0.000 2.090 13 K HA 0.473 4.642 4.320 -0.251 0.000 0.250 13 K C -2.546 173.833 176.600 -0.368 0.000 1.004 13 K CA -2.329 53.846 56.287 -0.187 0.000 0.919 13 K CB 0.426 32.899 32.500 -0.045 0.000 1.045 13 K HN 0.434 nan 8.250 nan 0.000 0.471 14 P HA 0.120 nan 4.420 nan 0.000 0.225 14 P C -1.410 175.952 177.300 0.103 0.000 1.813 14 P CA -0.079 63.024 63.100 0.005 0.000 1.013 14 P CB -0.653 31.173 31.700 0.211 0.000 1.961 15 F N -1.136 118.545 119.950 -0.448 0.000 2.741 15 F HA 0.369 4.747 4.527 -0.249 0.000 0.311 15 F C 1.064 176.579 175.800 -0.475 0.000 1.149 15 F CA -1.360 56.506 58.000 -0.224 0.000 0.930 15 F CB -0.222 38.816 39.000 0.063 0.000 1.312 15 F HN -0.141 nan 8.300 nan 0.000 0.450 16 N N 0.940 119.650 118.700 0.017 0.000 2.150 16 N HA -0.398 4.191 4.740 -0.251 0.000 0.196 16 N C 1.143 176.486 175.510 -0.277 0.000 0.982 16 N CA 2.503 55.423 53.050 -0.217 0.000 0.896 16 N CB -0.992 37.529 38.487 0.056 0.000 1.077 16 N HN 0.918 nan 8.380 nan 0.000 0.621 17 E N -0.457 119.699 120.200 -0.073 0.000 2.285 17 E HA -0.139 4.060 4.350 -0.251 0.000 0.194 17 E C 1.617 178.111 176.600 -0.177 0.000 0.997 17 E CA 0.622 56.980 56.400 -0.070 0.000 0.845 17 E CB -0.220 29.533 29.700 0.088 0.000 0.782 17 E HN 0.447 nan 8.360 nan 0.000 0.491 18 Q N 0.313 119.839 119.800 -0.458 0.000 2.046 18 Q HA -0.145 4.045 4.340 -0.251 0.000 0.200 18 Q C 1.926 177.721 176.000 -0.341 0.000 0.975 18 Q CA 1.427 56.926 55.803 -0.508 0.000 0.836 18 Q CB -0.393 27.803 28.738 -0.904 0.000 0.896 18 Q HN 0.481 nan 8.270 nan 0.000 0.428 19 Y N 0.615 120.754 120.300 -0.269 0.000 2.181 19 Y HA -0.152 4.248 4.550 -0.250 0.000 0.288 19 Y C 2.286 178.092 175.900 -0.156 0.000 1.146 19 Y CA 0.590 58.560 58.100 -0.216 0.000 1.164 19 Y CB -0.732 37.535 38.460 -0.322 0.000 0.982 19 Y HN 0.042 nan 8.280 nan 0.000 0.515 20 I N -0.624 119.927 120.570 -0.032 0.000 2.202 20 I HA -0.280 3.739 4.170 -0.251 0.000 0.242 20 I C 2.127 178.232 176.117 -0.020 0.000 1.091 20 I CA 1.324 62.610 61.300 -0.023 0.000 1.368 20 I CB -0.517 37.445 38.000 -0.063 0.000 1.058 20 I HN 0.151 nan 8.210 nan 0.000 0.410 21 L N 0.414 121.613 121.223 -0.041 0.000 2.093 21 L HA -0.135 4.055 4.340 -0.251 0.000 0.208 21 L C 2.831 179.698 176.870 -0.004 0.000 1.085 21 L CA 1.109 55.937 54.840 -0.020 0.000 0.755 21 L CB -0.713 41.343 42.059 -0.005 0.000 0.904 21 L HN 0.221 nan 8.230 nan 0.000 0.435 22 A N -0.292 122.523 122.820 -0.008 0.000 1.933 22 A HA -0.128 4.042 4.320 -0.251 0.000 0.218 22 A C 1.422 179.022 177.584 0.027 0.000 1.175 22 A CA 1.127 53.171 52.037 0.011 0.000 0.628 22 A CB -0.537 18.475 19.000 0.020 0.000 0.814 22 A HN 0.404 nan 8.150 nan 0.000 0.444 26 A N 1.648 124.481 122.820 0.022 0.000 1.892 26 A HA -0.183 3.987 4.320 -0.251 0.000 0.218 26 A C 2.098 179.708 177.584 0.043 0.000 1.188 26 A CA 2.184 54.239 52.037 0.029 0.000 0.631 26 A CB -0.779 18.242 19.000 0.035 0.000 0.822 26 A HN 0.442 nan 8.150 nan 0.000 0.447 27 I N -0.660 119.940 120.570 0.049 0.000 2.252 27 I HA -0.235 3.785 4.170 -0.251 0.000 0.245 27 I C 2.420 178.572 176.117 0.058 0.000 1.102 27 I CA 1.016 62.349 61.300 0.055 0.000 1.385 27 I CB -0.259 37.777 38.000 0.060 0.000 1.064 27 I HN 0.300 nan 8.210 nan 0.000 0.414 28 L N 0.005 121.261 121.223 0.055 0.000 2.056 28 L HA -0.217 3.972 4.340 -0.251 0.000 0.207 28 L C 2.509 179.419 176.870 0.067 0.000 1.078 28 L CA 1.319 56.193 54.840 0.056 0.000 0.749 28 L CB -0.386 41.702 42.059 0.049 0.000 0.901 28 L HN 0.269 nan 8.230 nan 0.000 0.433 29 L N -0.577 120.678 121.223 0.054 0.000 2.056 29 L HA -0.217 3.972 4.340 -0.251 0.000 0.207 29 L C 2.475 179.462 176.870 0.196 0.000 1.078 29 L CA 1.290 56.181 54.840 0.084 0.000 0.749 29 L CB -0.406 41.630 42.059 -0.038 0.000 0.901 29 L HN 0.259 nan 8.230 nan 0.000 0.433 30 E N -0.281 119.996 120.200 0.127 0.000 2.118 30 E HA -0.217 3.982 4.350 -0.251 0.000 0.195 30 E C 1.972 178.627 176.600 0.091 0.000 0.992 30 E CA 0.915 57.381 56.400 0.110 0.000 0.804 30 E CB 0.055 29.800 29.700 0.074 0.000 0.741 30 E HN 0.374 nan 8.360 nan 0.000 0.458 31 E N 0.340 120.589 120.200 0.082 0.000 2.418 31 E HA -0.055 4.144 4.350 -0.251 0.000 0.197 31 E C 0.680 177.322 176.600 0.069 0.000 1.026 31 E CA 0.499 56.936 56.400 0.063 0.000 0.862 31 E CB 0.028 29.760 29.700 0.052 0.000 0.799 31 E HN 0.269 nan 8.360 nan 0.000 0.518 32 N N -0.435 118.335 118.700 0.116 0.000 2.282 32 N HA 0.108 4.697 4.740 -0.251 0.000 0.240 32 N C 0.606 176.151 175.510 0.059 0.000 1.182 32 N CA 0.530 53.652 53.050 0.120 0.000 0.874 32 N CB 1.715 40.316 38.487 0.190 0.000 1.126 32 N HN 0.175 nan 8.380 nan 0.000 0.516 33 G N 0.427 109.234 108.800 0.012 0.000 2.179 33 G HA2 -0.252 3.557 3.960 -0.251 0.000 0.220 33 G HA3 -0.252 3.557 3.960 -0.251 0.000 0.220 33 G C -0.338 174.439 174.900 -0.204 0.000 0.990 33 G CA -0.275 44.749 45.100 -0.127 0.000 0.646 33 G HN 0.307 nan 8.290 nan 0.000 0.517 34 Y N 0.488 120.794 120.300 0.010 0.000 2.432 34 Y HA 0.627 5.027 4.550 -0.251 0.000 0.322 34 Y C 0.983 176.889 175.900 0.011 0.000 1.246 34 Y CA -0.473 57.633 58.100 0.010 0.000 1.268 34 Y CB 0.981 39.448 38.460 0.011 0.000 1.276 34 Y HN -0.071 nan 8.280 nan 0.000 0.499 35 K N 1.768 122.275 120.400 0.179 0.000 2.281 35 K HA 0.702 4.872 4.320 -0.251 0.000 0.272 35 K C -0.998 175.668 176.600 0.109 0.000 1.048 35 K CA -0.502 55.850 56.287 0.108 0.000 0.898 35 K CB 1.048 33.590 32.500 0.070 0.000 1.128 35 K HN 0.673 nan 8.250 nan 0.000 0.460 36 A N 3.671 126.541 122.820 0.083 0.000 2.350 36 A HA 0.507 4.676 4.320 -0.251 0.000 0.324 36 A C -0.980 176.629 177.584 0.042 0.000 1.118 36 A CA -0.793 51.278 52.037 0.056 0.000 0.783 36 A CB 0.873 19.900 19.000 0.045 0.000 1.236 36 A HN 0.782 nan 8.150 nan 0.000 0.457 37 E N 0.942 121.162 120.200 0.033 0.000 2.340 37 E HA 0.579 4.778 4.350 -0.251 0.000 0.273 37 E C -1.487 175.130 176.600 0.028 0.000 0.891 37 E CA -1.003 55.415 56.400 0.030 0.000 0.757 37 E CB 1.957 31.673 29.700 0.027 0.000 1.231 37 E HN 0.231 nan 8.360 nan 0.000 0.439 38 V N 1.969 121.902 119.914 0.032 0.000 2.407 38 V HA 0.251 4.220 4.120 -0.251 0.000 0.278 38 V C -0.165 175.951 176.094 0.037 0.000 1.037 38 V CA -0.638 61.685 62.300 0.038 0.000 0.900 38 V CB 1.027 32.881 31.823 0.051 0.000 0.983 38 V HN 0.575 nan 8.190 nan 0.000 0.459 39 K N 4.476 124.896 120.400 0.033 0.000 2.263 39 K HA 0.437 4.606 4.320 -0.251 0.000 0.272 39 K C -0.249 176.375 176.600 0.042 0.000 1.033 39 K CA -0.063 56.240 56.287 0.027 0.000 0.884 39 K CB 0.732 33.239 32.500 0.011 0.000 1.107 39 K HN 0.762 nan 8.250 nan 0.000 0.460 40 E N 1.842 122.075 120.200 0.055 0.000 2.207 40 E HA 0.477 4.676 4.350 -0.251 0.000 0.270 40 E C 0.189 176.829 176.600 0.067 0.000 0.927 40 E CA -0.480 55.975 56.400 0.092 0.000 0.799 40 E CB 1.629 31.391 29.700 0.103 0.000 1.172 40 E HN 0.789 nan 8.360 nan 0.000 0.404 41 G N 1.358 110.206 108.800 0.081 0.000 2.176 41 G HA2 -0.284 3.525 3.960 -0.251 0.000 0.232 41 G HA3 -0.284 3.525 3.960 -0.251 0.000 0.232 41 G C 0.820 175.743 174.900 0.038 0.000 0.986 41 G CA 0.205 45.342 45.100 0.063 0.000 0.643 41 G HN 0.502 nan 8.290 nan 0.000 0.522 42 L N 0.112 121.346 121.223 0.018 0.000 2.042 42 L HA 0.312 4.501 4.340 -0.251 0.000 0.210 42 L C 2.048 178.922 176.870 0.007 0.000 1.076 42 L CA 2.276 57.114 54.840 -0.002 0.000 0.749 42 L CB -0.527 41.511 42.059 -0.035 0.000 0.893 42 L HN 1.202 nan 8.230 nan 0.000 0.432 43 G N -2.208 106.600 108.800 0.014 0.000 2.247 43 G HA2 0.162 3.971 3.960 -0.251 0.000 0.229 43 G HA3 0.162 3.971 3.960 -0.251 0.000 0.229 43 G C -0.298 174.622 174.900 0.033 0.000 1.345 43 G CA -0.509 44.612 45.100 0.034 0.000 1.100 43 G HN 0.337 nan 8.290 nan 0.000 0.473 44 G N -1.610 107.222 108.800 0.054 0.000 2.695 44 G HA2 0.505 4.314 3.960 -0.251 0.000 0.213 44 G HA3 0.505 4.314 3.960 -0.251 0.000 0.213 44 G C 1.326 176.257 174.900 0.051 0.000 1.406 44 G CA 1.421 46.572 45.100 0.084 0.000 1.049 44 G HN 1.082 nan 8.290 nan 0.000 0.573 45 T N 0.348 114.967 114.554 0.108 0.000 2.607 45 T HA -0.144 4.055 4.350 -0.251 0.000 0.267 45 T C 2.476 177.235 174.700 0.098 0.000 1.049 45 T CA 1.491 63.665 62.100 0.124 0.000 1.162 45 T CB -0.425 68.541 68.868 0.164 0.000 0.863 45 T HN 0.197 nan 8.240 nan 0.000 0.424 46 L N 0.587 121.867 121.223 0.094 0.000 2.093 46 L HA -0.044 4.145 4.340 -0.251 0.000 0.208 46 L C 2.647 179.565 176.870 0.081 0.000 1.085 46 L CA 0.682 55.586 54.840 0.107 0.000 0.755 46 L CB -0.499 41.610 42.059 0.084 0.000 0.904 46 L HN 0.155 nan 8.230 nan 0.000 0.435 47 V N -0.198 119.736 119.914 0.032 0.000 2.427 47 V HA -0.238 3.731 4.120 -0.251 0.000 0.248 47 V C 2.204 178.261 176.094 -0.063 0.000 1.051 47 V CA 1.576 63.874 62.300 -0.003 0.000 1.048 47 V CB -0.614 31.207 31.823 -0.004 0.000 0.666 47 V HN 0.491 nan 8.190 nan 0.000 0.456 48 N N -0.684 117.927 118.700 -0.149 0.000 2.106 48 N HA -0.203 4.387 4.740 -0.251 0.000 0.188 48 N C 1.915 177.258 175.510 -0.278 0.000 1.029 48 N CA 1.830 54.654 53.050 -0.376 0.000 0.848 48 N CB -0.222 37.774 38.487 -0.818 0.000 1.007 48 N HN 0.608 nan 8.380 nan 0.000 0.423 49 Y N 2.229 122.430 120.300 -0.164 0.000 2.181 49 Y HA -0.148 4.253 4.550 -0.248 0.000 0.288 49 Y C 2.383 178.300 175.900 0.030 0.000 1.146 49 Y CA 1.287 59.427 58.100 0.067 0.000 1.164 49 Y CB 0.130 38.667 38.460 0.130 0.000 0.982 49 Y HN -0.015 nan 8.280 nan 0.000 0.515 50 E N 0.170 120.382 120.200 0.021 0.000 2.077 50 E HA -0.218 3.981 4.350 -0.251 0.000 0.193 50 E C 2.346 178.891 176.600 -0.091 0.000 0.989 50 E CA 1.102 57.478 56.400 -0.040 0.000 0.800 50 E CB -0.577 29.129 29.700 0.009 0.000 0.746 50 E HN 0.578 nan 8.360 nan 0.000 0.452 51 A N 0.946 123.715 122.820 -0.085 0.000 1.972 51 A HA -0.137 4.032 4.320 -0.251 0.000 0.219 51 A C 2.228 179.757 177.584 -0.091 0.000 1.169 51 A CA 1.082 53.070 52.037 -0.080 0.000 0.635 51 A CB -0.451 18.500 19.000 -0.081 0.000 0.810 51 A HN 0.238 nan 8.150 nan 0.000 0.446 52 L N -0.425 120.726 121.223 -0.119 0.000 2.109 52 L HA -0.048 4.141 4.340 -0.251 0.000 0.207 52 L C 2.167 178.932 176.870 -0.174 0.000 1.086 52 L CA 1.978 56.756 54.840 -0.103 0.000 0.760 52 L CB -0.362 41.678 42.059 -0.032 0.000 0.910 52 L HN 0.275 nan 8.230 nan 0.000 0.437 53 K N -0.126 120.109 120.400 -0.274 0.000 2.057 53 K HA -0.142 4.028 4.320 -0.251 0.000 0.206 53 K C 1.802 178.330 176.600 -0.119 0.000 1.050 53 K CA 1.632 57.781 56.287 -0.231 0.000 0.935 53 K CB -0.130 32.217 32.500 -0.254 0.000 0.715 53 K HN 0.452 nan 8.250 nan 0.000 0.439 54 R N 0.444 120.887 120.500 -0.094 0.000 2.320 54 R HA 0.075 4.264 4.340 -0.251 0.000 0.211 54 R C 0.232 176.505 176.300 -0.045 0.000 0.931 54 R CA 0.438 56.504 56.100 -0.057 0.000 1.071 54 R CB -0.231 30.044 30.300 -0.043 0.000 1.025 54 R HN 0.029 nan 8.270 nan 0.000 0.495 55 N N 0.269 118.938 118.700 -0.051 0.000 2.753 55 N HA -0.182 4.408 4.740 -0.251 0.000 0.251 55 N C -0.357 175.138 175.510 -0.024 0.000 1.097 55 N CA 1.324 54.353 53.050 -0.034 0.000 0.786 55 N CB -1.180 37.292 38.487 -0.025 0.000 1.137 55 N HN 0.445 nan 8.380 nan 0.000 0.566 56 D N -0.297 120.086 120.400 -0.029 0.000 2.144 56 D HA 0.052 4.542 4.640 -0.251 0.000 0.199 56 D C 1.233 177.523 176.300 -0.017 0.000 0.984 56 D CA 1.774 55.761 54.000 -0.022 0.000 0.834 56 D CB 0.055 40.839 40.800 -0.027 0.000 0.955 56 D HN 0.786 nan 8.370 nan 0.000 0.465 57 I N -3.121 117.436 120.570 -0.020 0.000 2.846 57 I HA 0.403 4.422 4.170 -0.251 0.000 0.307 57 I C 0.252 176.370 176.117 0.002 0.000 1.053 57 I CA -0.850 60.447 61.300 -0.004 0.000 1.050 57 I CB 2.184 40.184 38.000 -0.000 0.000 1.239 57 I HN -0.436 nan 8.210 nan 0.000 0.439 58 Q N 2.723 122.528 119.800 0.008 0.000 2.391 58 Q HA 0.428 4.618 4.340 -0.251 0.000 0.211 58 Q C -0.576 175.427 176.000 0.004 0.000 0.908 58 Q CA 0.633 56.435 55.803 -0.003 0.000 0.920 58 Q CB 0.529 29.257 28.738 -0.016 0.000 1.056 58 Q HN 0.694 nan 8.270 nan 0.000 0.523 59 L N -3.478 117.769 121.223 0.039 0.000 2.794 59 L HA 0.675 4.865 4.340 -0.251 0.000 0.261 59 L C -1.244 175.713 176.870 0.145 0.000 0.989 59 L CA -1.562 53.301 54.840 0.039 0.000 0.900 59 L CB 0.880 42.919 42.059 -0.035 0.000 1.473 59 L HN 0.040 nan 8.230 nan 0.000 0.414 60 Y N -1.102 119.169 120.300 -0.049 0.000 2.725 60 Y HA 0.848 5.246 4.550 -0.253 0.000 0.333 60 Y C -1.721 174.126 175.900 -0.088 0.000 1.242 60 Y CA -1.573 56.491 58.100 -0.060 0.000 1.059 60 Y CB 1.253 39.688 38.460 -0.042 0.000 1.306 60 Y HN 0.417 nan 8.280 nan 0.000 0.454 61 V N 2.635 122.478 119.914 -0.117 0.000 2.364 61 V HA 0.433 4.402 4.120 -0.251 0.000 0.272 61 V C -0.262 175.602 176.094 -0.383 0.000 1.036 61 V CA -0.072 62.046 62.300 -0.304 0.000 0.880 61 V CB 0.498 32.193 31.823 -0.213 0.000 0.991 61 V HN 0.735 nan 8.190 nan 0.000 0.460 62 E N 3.905 123.749 120.200 -0.592 0.000 2.334 62 E HA 0.621 4.821 4.350 -0.251 0.000 0.256 62 E C -1.686 174.523 176.600 -0.651 0.000 0.958 62 E CA -0.678 55.478 56.400 -0.406 0.000 0.821 62 E CB 1.617 31.119 29.700 -0.329 0.000 1.269 62 E HN 0.461 nan 8.360 nan 0.000 0.413 63 Y N -0.490 119.800 120.300 -0.018 0.000 2.425 63 Y HA 0.205 4.605 4.550 -0.250 0.000 0.344 63 Y C 1.486 177.393 175.900 0.012 0.000 0.969 63 Y CA -0.320 57.781 58.100 0.000 0.000 1.052 63 Y CB 2.079 40.582 38.460 0.071 0.000 1.215 63 Y HN 0.600 nan 8.280 nan 0.000 0.451 64 T N -1.784 112.829 114.554 0.097 0.000 2.665 64 T HA -0.206 3.993 4.350 -0.251 0.000 0.268 64 T C 2.067 176.768 174.700 0.003 0.000 1.035 64 T CA 1.600 63.710 62.100 0.017 0.000 1.151 64 T CB -0.813 68.067 68.868 0.020 0.000 0.862 64 T HN 0.918 nan 8.240 nan 0.000 0.438 65 G N 0.942 109.666 108.800 -0.126 0.000 2.432 65 G HA2 -0.147 3.662 3.960 -0.251 0.000 0.219 65 G HA3 -0.147 3.662 3.960 -0.251 0.000 0.219 65 G C 1.690 176.593 174.900 0.005 0.000 1.135 65 G CA 1.342 46.215 45.100 -0.378 0.000 0.767 65 G HN 0.556 nan 8.290 nan 0.000 0.550 66 T N 1.467 116.179 114.554 0.264 0.000 2.770 66 T HA 0.106 4.305 4.350 -0.251 0.000 0.263 66 T C 2.854 177.635 174.700 0.135 0.000 1.039 66 T CA 1.298 63.564 62.100 0.277 0.000 1.142 66 T CB -0.329 68.728 68.868 0.315 0.000 0.868 66 T HN 0.351 nan 8.240 nan 0.000 0.435 67 A N 0.506 123.375 122.820 0.081 0.000 1.908 67 A HA -0.118 4.052 4.320 -0.251 0.000 0.218 67 A C 2.091 179.666 177.584 -0.014 0.000 1.181 67 A CA 1.565 53.582 52.037 -0.033 0.000 0.627 67 A CB -1.062 17.893 19.000 -0.075 0.000 0.818 67 A HN 0.583 nan 8.150 nan 0.000 0.445 68 Y N 1.023 121.290 120.300 -0.055 0.000 2.114 68 Y HA -0.200 4.196 4.550 -0.255 0.000 0.284 68 Y C 2.376 178.289 175.900 0.021 0.000 1.143 68 Y CA 2.346 60.436 58.100 -0.017 0.000 1.135 68 Y CB -0.070 38.400 38.460 0.016 0.000 0.980 68 Y HN 0.355 nan 8.280 nan 0.000 0.499 69 N N -1.035 117.793 118.700 0.212 0.000 2.336 69 N HA -0.057 4.532 4.740 -0.251 0.000 0.177 69 N C 1.660 177.206 175.510 0.060 0.000 1.018 69 N CA 1.376 54.525 53.050 0.165 0.000 0.878 69 N CB 0.258 38.881 38.487 0.227 0.000 0.997 69 N HN 0.252 nan 8.380 nan 0.000 0.433 70 V N 1.133 121.079 119.914 0.053 0.000 2.581 70 V HA 0.080 4.049 4.120 -0.251 0.000 0.240 70 V C 2.141 178.217 176.094 -0.030 0.000 1.054 70 V CA 0.679 62.998 62.300 0.031 0.000 1.076 70 V CB 0.076 31.942 31.823 0.072 0.000 0.748 70 V HN 0.072 nan 8.190 nan 0.000 0.474 71 I N -0.453 120.061 120.570 -0.093 0.000 2.385 71 I HA -0.065 3.954 4.170 -0.251 0.000 0.244 71 I C 2.012 178.021 176.117 -0.181 0.000 1.089 71 I CA 1.353 62.526 61.300 -0.212 0.000 1.410 71 I CB -0.026 37.688 38.000 -0.477 0.000 1.117 71 I HN 0.172 nan 8.210 nan 0.000 0.429 72 L N 0.148 121.260 121.223 -0.183 0.000 2.492 72 L HA 0.105 4.294 4.340 -0.251 0.000 0.223 72 L C 0.529 177.296 176.870 -0.172 0.000 1.132 72 L CA 0.198 54.929 54.840 -0.183 0.000 0.850 72 L CB -0.172 41.747 42.059 -0.232 0.000 0.966 72 L HN 0.209 nan 8.230 nan 0.000 0.454 73 R N 0.799 121.214 120.500 -0.141 0.000 3.405 73 R HA -0.181 4.009 4.340 -0.251 0.000 0.258 73 R C -0.192 176.019 176.300 -0.149 0.000 1.030 73 R CA 0.617 56.656 56.100 -0.102 0.000 0.691 73 R CB -1.775 28.488 30.300 -0.061 0.000 1.093 73 R HN 0.397 nan 8.270 nan 0.000 0.448 74 K N 1.038 121.255 120.400 -0.305 0.000 2.126 74 K HA 0.185 4.354 4.320 -0.251 0.000 0.257 74 K C 0.596 177.111 176.600 -0.141 0.000 1.007 74 K CA -0.664 55.383 56.287 -0.400 0.000 0.928 74 K CB 0.611 32.502 32.500 -1.014 0.000 1.013 74 K HN -0.037 nan 8.250 nan 0.000 0.473 75 Q N 1.835 121.626 119.800 -0.015 0.000 2.267 75 Q HA 0.234 4.424 4.340 -0.251 0.000 0.255 75 Q C -2.302 173.822 176.000 0.207 0.000 0.923 75 Q CA -2.110 53.744 55.803 0.085 0.000 0.925 75 Q CB 0.651 29.406 28.738 0.028 0.000 1.195 75 Q HN 0.295 nan 8.270 nan 0.000 0.417 76 P HA 0.051 nan 4.420 nan 0.000 0.262 76 P C -2.225 174.889 177.300 -0.309 0.000 1.182 76 P CA -0.538 62.463 63.100 -0.164 0.000 0.761 76 P CB -0.111 31.480 31.700 -0.183 0.000 0.795 77 P HA 0.162 nan 4.420 nan 0.000 0.279 77 P C 0.930 177.949 177.300 -0.468 0.000 1.282 77 P CA -0.276 62.601 63.100 -0.372 0.000 0.788 77 P CB 0.733 32.218 31.700 -0.358 0.000 1.139 78 E N -0.762 119.240 120.200 -0.329 0.000 2.106 78 E HA -0.050 4.149 4.350 -0.251 0.000 0.192 78 E C 0.236 176.643 176.600 -0.322 0.000 0.984 78 E CA 1.160 57.392 56.400 -0.280 0.000 0.806 78 E CB -0.095 29.491 29.700 -0.191 0.000 0.750 78 E HN 0.348 nan 8.360 nan 0.000 0.458 79 L N -0.327 120.695 121.223 -0.335 0.000 2.408 79 L HA 0.390 4.579 4.340 -0.251 0.000 0.268 79 L C -0.920 175.793 176.870 -0.262 0.000 0.986 79 L CA -0.897 53.786 54.840 -0.261 0.000 0.820 79 L CB 1.360 43.338 42.059 -0.135 0.000 1.303 79 L HN -0.050 nan 8.230 nan 0.000 0.411 80 W N 2.125 123.381 121.300 -0.073 0.000 2.304 80 W HA 0.263 4.760 4.660 -0.271 0.000 0.313 80 W C 0.284 176.766 176.519 -0.061 0.000 1.323 80 W CA 0.046 57.341 57.345 -0.084 0.000 1.223 80 W CB 0.693 30.104 29.460 -0.083 0.000 1.237 80 W HN 0.375 nan 8.180 nan 0.000 0.535 81 D N 3.395 123.925 120.400 0.216 0.000 2.593 81 D HA 0.017 4.506 4.640 -0.251 0.000 0.251 81 D C 0.649 177.046 176.300 0.161 0.000 1.140 81 D CA -0.328 53.758 54.000 0.143 0.000 0.855 81 D CB 1.798 42.654 40.800 0.092 0.000 1.267 81 D HN 0.569 nan 8.370 nan 0.000 0.532 82 Q N 2.626 122.486 119.800 0.101 0.000 2.061 82 Q HA -0.273 3.917 4.340 -0.251 0.000 0.204 82 Q C 1.474 177.534 176.000 0.100 0.000 0.984 82 Q CA 1.837 57.680 55.803 0.067 0.000 0.846 82 Q CB 0.254 29.010 28.738 0.029 0.000 0.902 82 Q HN 0.420 nan 8.270 nan 0.000 0.421 83 Q N -0.780 119.078 119.800 0.097 0.000 2.172 83 Q HA -0.170 4.019 4.340 -0.251 0.000 0.200 83 Q C 1.626 177.735 176.000 0.182 0.000 0.964 83 Q CA 1.517 57.383 55.803 0.104 0.000 0.855 83 Q CB -0.458 28.308 28.738 0.046 0.000 0.918 83 Q HN 0.603 nan 8.270 nan 0.000 0.444 84 Y N -0.160 120.181 120.300 0.069 0.000 2.145 84 Y HA -0.211 4.188 4.550 -0.252 0.000 0.286 84 Y C 1.590 177.539 175.900 0.081 0.000 1.145 84 Y CA 1.623 59.764 58.100 0.068 0.000 1.148 84 Y CB -0.151 38.331 38.460 0.035 0.000 0.981 84 Y HN 0.127 nan 8.280 nan 0.000 0.507 85 I N -0.234 120.392 120.570 0.093 0.000 2.226 85 I HA -0.299 3.720 4.170 -0.251 0.000 0.245 85 I C 2.383 178.498 176.117 -0.004 0.000 1.100 85 I CA 1.443 62.710 61.300 -0.055 0.000 1.374 85 I CB -1.672 36.276 38.000 -0.086 0.000 1.057 85 I HN 0.331 nan 8.210 nan 0.000 0.413 86 F N 2.454 122.362 119.950 -0.070 0.000 2.069 86 F HA -0.290 4.086 4.527 -0.253 0.000 0.298 86 F C 2.289 178.044 175.800 -0.074 0.000 1.113 86 F CA 1.996 59.959 58.000 -0.062 0.000 1.214 86 F CB -0.243 38.727 39.000 -0.050 0.000 0.978 86 F HN 0.100 nan 8.300 nan 0.000 0.474 87 D N 0.242 120.736 120.400 0.156 0.000 2.133 87 D HA -0.177 4.312 4.640 -0.251 0.000 0.195 87 D C 2.167 178.381 176.300 -0.143 0.000 0.997 87 D CA 1.497 55.514 54.000 0.029 0.000 0.840 87 D CB -0.393 40.427 40.800 0.034 0.000 0.947 87 D HN 0.422 nan 8.370 nan 0.000 0.452 88 E N 0.176 120.241 120.200 -0.224 0.000 2.158 88 E HA -0.042 4.158 4.350 -0.251 0.000 0.191 88 E C 2.426 178.959 176.600 -0.112 0.000 0.982 88 E CA 0.120 56.406 56.400 -0.191 0.000 0.823 88 E CB -0.062 29.504 29.700 -0.223 0.000 0.766 88 E HN 0.166 nan 8.360 nan 0.000 0.468 89 V N 1.707 121.551 119.914 -0.117 0.000 2.358 89 V HA -0.232 3.737 4.120 -0.251 0.000 0.246 89 V C 2.544 178.497 176.094 -0.234 0.000 1.047 89 V CA 1.826 64.036 62.300 -0.151 0.000 1.035 89 V CB -0.389 31.335 31.823 -0.166 0.000 0.658 89 V HN 0.197 nan 8.190 nan 0.000 0.452 90 K N 0.137 120.323 120.400 -0.358 0.000 2.026 90 K HA -0.214 3.955 4.320 -0.251 0.000 0.208 90 K C 2.289 178.791 176.600 -0.164 0.000 1.048 90 K CA 1.624 57.720 56.287 -0.319 0.000 0.929 90 K CB -0.140 32.123 32.500 -0.396 0.000 0.713 90 K HN 0.330 nan 8.250 nan 0.000 0.439 91 K N -0.565 119.755 120.400 -0.132 0.000 2.026 91 K HA -0.110 4.059 4.320 -0.251 0.000 0.208 91 K C 2.169 178.725 176.600 -0.074 0.000 1.048 91 K CA 1.524 57.762 56.287 -0.082 0.000 0.929 91 K CB -0.282 32.176 32.500 -0.070 0.000 0.713 91 K HN 0.373 nan 8.250 nan 0.000 0.439 92 G N 0.836 109.582 108.800 -0.089 0.000 2.403 92 G HA2 -0.184 3.625 3.960 -0.251 0.000 0.216 92 G HA3 -0.184 3.625 3.960 -0.251 0.000 0.216 92 G C 1.366 176.231 174.900 -0.058 0.000 1.154 92 G CA 0.287 45.340 45.100 -0.078 0.000 0.784 92 G HN 0.042 nan 8.290 nan 0.000 0.538 93 L N -0.107 121.078 121.223 -0.063 0.000 2.109 93 L HA 0.162 4.351 4.340 -0.251 0.000 0.207 93 L C 2.579 179.457 176.870 0.012 0.000 1.086 93 L CA 0.813 55.647 54.840 -0.010 0.000 0.760 93 L CB -0.783 41.262 42.059 -0.023 0.000 0.910 93 L HN 0.196 nan 8.230 nan 0.000 0.437 94 L N -0.523 120.687 121.223 -0.022 0.000 2.005 94 L HA -0.176 4.013 4.340 -0.251 0.000 0.207 94 L C 2.414 179.279 176.870 -0.008 0.000 1.072 94 L CA 1.684 56.514 54.840 -0.017 0.000 0.744 94 L CB -0.543 41.498 42.059 -0.031 0.000 0.895 94 L HN 0.212 nan 8.230 nan 0.000 0.433 95 E N -0.659 119.532 120.200 -0.015 0.000 2.110 95 E HA -0.154 4.046 4.350 -0.251 0.000 0.193 95 E C 2.120 178.719 176.600 -0.001 0.000 0.988 95 E CA 1.494 57.888 56.400 -0.011 0.000 0.804 95 E CB -0.275 29.414 29.700 -0.018 0.000 0.745 95 E HN 0.623 nan 8.360 nan 0.000 0.458 96 A N 0.225 123.049 122.820 0.007 0.000 1.903 96 A HA -0.060 4.110 4.320 -0.251 0.000 0.213 96 A C 1.205 178.813 177.584 0.040 0.000 1.185 96 A CA 1.415 53.465 52.037 0.023 0.000 0.628 96 A CB 0.253 19.271 19.000 0.030 0.000 0.830 96 A HN 0.117 nan 8.150 nan 0.000 0.446 97 D N -2.681 117.751 120.400 0.053 0.000 2.538 97 D HA 0.263 4.752 4.640 -0.251 0.000 0.241 97 D C 1.004 177.311 176.300 0.012 0.000 1.297 97 D CA 0.746 54.770 54.000 0.041 0.000 0.804 97 D CB 0.684 41.527 40.800 0.072 0.000 1.122 97 D HN 0.549 nan 8.370 nan 0.000 0.519 98 G N 1.459 110.265 108.800 0.010 0.000 2.184 98 G HA2 -0.313 3.496 3.960 -0.251 0.000 0.264 98 G HA3 -0.313 3.496 3.960 -0.251 0.000 0.264 98 G C 0.554 175.450 174.900 -0.006 0.000 0.975 98 G CA 0.343 45.441 45.100 -0.003 0.000 0.642 98 G HN 0.288 nan 8.290 nan 0.000 0.536 99 V N 0.799 120.720 119.914 0.011 0.000 2.585 99 V HA 0.398 4.367 4.120 -0.251 0.000 0.296 99 V C 0.961 177.047 176.094 -0.014 0.000 1.035 99 V CA -0.179 62.127 62.300 0.009 0.000 1.084 99 V CB 1.632 33.506 31.823 0.084 0.000 0.953 99 V HN 0.237 nan 8.190 nan 0.000 0.483 100 V N 5.728 125.622 119.914 -0.033 0.000 2.435 100 V HA 0.282 4.251 4.120 -0.251 0.000 0.290 100 V C 0.078 176.129 176.094 -0.073 0.000 1.030 100 V CA -0.618 61.653 62.300 -0.048 0.000 0.881 100 V CB 1.969 33.770 31.823 -0.037 0.000 0.983 100 V HN 0.614 nan 8.190 nan 0.000 0.445 101 V N 5.460 125.316 119.914 -0.097 0.000 2.370 101 V HA 0.193 4.162 4.120 -0.251 0.000 0.257 101 V C 1.265 177.329 176.094 -0.049 0.000 1.064 101 V CA 0.658 62.890 62.300 -0.114 0.000 0.975 101 V CB 0.383 32.075 31.823 -0.218 0.000 1.067 101 V HN 1.081 nan 8.190 nan 0.000 0.485 102 A N 4.436 127.226 122.820 -0.050 0.000 1.897 102 A HA 0.542 4.712 4.320 -0.251 0.000 0.215 102 A C 1.142 178.728 177.584 0.003 0.000 1.181 102 A CA 1.266 53.288 52.037 -0.026 0.000 0.620 102 A CB 0.083 19.057 19.000 -0.044 0.000 0.821 102 A HN 1.196 nan 8.150 nan 0.000 0.443 103 A N -1.461 121.361 122.820 0.004 0.000 2.605 103 A HA 0.594 4.764 4.320 -0.251 0.000 0.294 103 A C -0.772 176.832 177.584 0.033 0.000 1.062 103 A CA -0.586 51.466 52.037 0.025 0.000 0.682 103 A CB 0.743 19.744 19.000 0.002 0.000 1.278 103 A HN 0.151 nan 8.150 nan 0.000 0.410 104 K N 1.597 122.023 120.400 0.044 0.000 2.211 104 K HA 0.536 4.705 4.320 -0.251 0.000 0.275 104 K C 0.252 176.833 176.600 -0.032 0.000 1.024 104 K CA -0.524 55.767 56.287 0.007 0.000 0.887 104 K CB 0.762 33.233 32.500 -0.049 0.000 1.084 104 K HN 0.664 nan 8.250 nan 0.000 0.463 105 L N 2.215 123.392 121.223 -0.077 0.000 2.240 105 L HA 0.025 4.215 4.340 -0.251 0.000 0.211 105 L C 1.248 178.165 176.870 0.079 0.000 1.106 105 L CA 1.210 56.050 54.840 -0.001 0.000 0.793 105 L CB 0.018 42.080 42.059 0.004 0.000 0.927 105 L HN 1.115 nan 8.230 nan 0.000 0.446 106 G N -0.353 108.457 108.800 0.016 0.000 2.192 106 G HA2 -0.227 3.583 3.960 -0.251 0.000 0.193 106 G HA3 -0.227 3.583 3.960 -0.251 0.000 0.193 106 G C -0.014 174.987 174.900 0.169 0.000 0.999 106 G CA -0.095 45.054 45.100 0.082 0.000 0.659 106 G HN 0.265 nan 8.290 nan 0.000 0.503 107 F N -0.462 119.501 119.950 0.022 0.000 2.599 107 F HA 0.894 5.270 4.527 -0.252 0.000 0.311 107 F C -0.367 175.478 175.800 0.075 0.000 1.076 107 F CA -1.961 56.062 58.000 0.039 0.000 0.937 107 F CB 1.133 40.152 39.000 0.033 0.000 1.282 107 F HN 0.025 nan 8.300 nan 0.000 0.460 108 R N 1.257 121.871 120.500 0.190 0.000 2.407 108 R HA 0.359 4.548 4.340 -0.251 0.000 0.303 108 R C -1.540 174.949 176.300 0.316 0.000 0.981 108 R CA -0.750 55.443 56.100 0.155 0.000 0.905 108 R CB 1.215 31.585 30.300 0.117 0.000 1.099 108 R HN 0.733 nan 8.270 nan 0.000 0.459 109 D N 2.235 122.776 120.400 0.235 0.000 2.438 109 D HA 0.144 4.633 4.640 -0.251 0.000 0.257 109 D C -1.058 175.116 176.300 -0.209 0.000 1.148 109 D CA -0.516 53.534 54.000 0.082 0.000 0.902 109 D CB 0.570 41.455 40.800 0.141 0.000 1.062 109 D HN 0.294 nan 8.370 nan 0.000 0.518 110 D N 1.685 122.035 120.400 -0.083 0.000 2.283 110 D HA 0.113 4.602 4.640 -0.251 0.000 0.248 110 D C 0.050 176.194 176.300 -0.259 0.000 1.072 110 D CA -0.106 53.846 54.000 -0.080 0.000 0.929 110 D CB 0.521 41.424 40.800 0.172 0.000 1.182 110 D HN 0.308 nan 8.370 nan 0.000 0.433 111 Y N 0.442 120.535 120.300 -0.346 0.000 2.526 111 Y HA 0.348 4.750 4.550 -0.248 0.000 0.330 111 Y C 0.643 176.533 175.900 -0.017 0.000 1.156 111 Y CA -0.301 57.677 58.100 -0.203 0.000 1.419 111 Y CB 0.547 38.934 38.460 -0.122 0.000 1.250 111 Y HN 0.280 nan 8.280 nan 0.000 0.540 112 A N 4.726 127.633 122.820 0.145 0.000 2.427 112 A HA 0.581 4.750 4.320 -0.251 0.000 0.298 112 A C -1.277 176.335 177.584 0.045 0.000 1.036 112 A CA -0.863 51.242 52.037 0.113 0.000 0.701 112 A CB 0.861 19.923 19.000 0.103 0.000 1.250 112 A HN 0.709 nan 8.150 nan 0.000 0.412 113 L N 1.794 123.053 121.223 0.060 0.000 2.410 113 L HA 0.487 4.676 4.340 -0.251 0.000 0.273 113 L C 0.650 177.532 176.870 0.020 0.000 1.152 113 L CA 0.038 54.895 54.840 0.027 0.000 0.855 113 L CB 1.078 43.215 42.059 0.130 0.000 1.129 113 L HN 0.853 nan 8.230 nan 0.000 0.463 114 A N 4.017 126.805 122.820 -0.053 0.000 2.414 114 A HA 0.821 4.990 4.320 -0.251 0.000 0.306 114 A C -0.589 176.947 177.584 -0.081 0.000 1.054 114 A CA -0.514 51.504 52.037 -0.033 0.000 0.724 114 A CB 2.042 21.026 19.000 -0.026 0.000 1.267 114 A HN 0.521 nan 8.150 nan 0.000 0.418 115 V N -0.544 119.361 119.914 -0.016 0.000 3.158 115 V HA 0.697 4.666 4.120 -0.251 0.000 0.311 115 V C -0.184 175.923 176.094 0.021 0.000 1.181 115 V CA -1.436 60.837 62.300 -0.045 0.000 1.054 115 V CB 1.395 33.240 31.823 0.036 0.000 1.085 115 V HN 0.915 nan 8.190 nan 0.000 0.446 116 R N 0.653 121.159 120.500 0.008 0.000 2.489 116 R HA 0.487 4.676 4.340 -0.251 0.000 0.287 116 R C 1.343 177.729 176.300 0.143 0.000 1.053 116 R CA 0.369 56.507 56.100 0.063 0.000 1.036 116 R CB 1.186 31.504 30.300 0.030 0.000 0.966 116 R HN 0.993 nan 8.270 nan 0.000 0.432 117 A N 3.179 126.061 122.820 0.103 0.000 1.969 117 A HA -0.210 3.959 4.320 -0.251 0.000 0.218 117 A C 1.491 179.124 177.584 0.082 0.000 1.169 117 A CA 1.785 53.876 52.037 0.091 0.000 0.635 117 A CB -0.286 18.752 19.000 0.063 0.000 0.810 117 A HN 0.883 nan 8.150 nan 0.000 0.445 118 D N -1.711 118.741 120.400 0.086 0.000 2.149 118 D HA -0.211 4.279 4.640 -0.251 0.000 0.201 118 D C 1.716 178.060 176.300 0.074 0.000 0.972 118 D CA 1.122 55.158 54.000 0.061 0.000 0.835 118 D CB -0.875 39.956 40.800 0.052 0.000 0.966 118 D HN 0.655 nan 8.370 nan 0.000 0.476 119 W N 1.853 123.113 121.300 -0.067 0.000 2.355 119 W HA 0.022 4.527 4.660 -0.258 0.000 0.309 119 W C 2.532 178.979 176.519 -0.120 0.000 1.206 119 W CA 2.497 59.779 57.345 -0.105 0.000 1.284 119 W CB -0.306 29.078 29.460 -0.126 0.000 1.145 119 W HN 0.050 nan 8.180 nan 0.000 0.502 120 A N 0.286 123.145 122.820 0.064 0.000 1.908 120 A HA -0.272 3.897 4.320 -0.251 0.000 0.218 120 A C 1.825 179.272 177.584 -0.228 0.000 1.181 120 A CA 2.236 54.183 52.037 -0.150 0.000 0.627 120 A CB -1.130 17.920 19.000 0.083 0.000 0.818 120 A HN 0.479 nan 8.150 nan 0.000 0.445 121 E N 0.448 120.576 120.200 -0.120 0.000 2.106 121 E HA -0.226 3.973 4.350 -0.251 0.000 0.192 121 E C 1.885 178.391 176.600 -0.157 0.000 0.984 121 E CA 1.740 58.078 56.400 -0.102 0.000 0.806 121 E CB -0.355 29.317 29.700 -0.046 0.000 0.750 121 E HN 0.726 nan 8.360 nan 0.000 0.458 122 E N -0.320 119.753 120.200 -0.211 0.000 2.204 122 E HA -0.145 4.055 4.350 -0.251 0.000 0.194 122 E C 1.041 177.455 176.600 -0.311 0.000 0.989 122 E CA 1.289 57.554 56.400 -0.225 0.000 0.824 122 E CB -0.037 29.534 29.700 -0.216 0.000 0.756 122 E HN 0.255 nan 8.360 nan 0.000 0.477 123 N N -0.401 117.990 118.700 -0.516 0.000 2.203 123 N HA 0.077 4.666 4.740 -0.251 0.000 0.207 123 N C 0.341 175.688 175.510 -0.271 0.000 1.130 123 N CA 0.671 53.409 53.050 -0.521 0.000 0.861 123 N CB 1.352 39.120 38.487 -1.198 0.000 1.005 123 N HN 0.285 nan 8.380 nan 0.000 0.507 124 G N 1.213 109.888 108.800 -0.208 0.000 2.249 124 G HA2 -0.258 3.551 3.960 -0.251 0.000 0.273 124 G HA3 -0.258 3.551 3.960 -0.251 0.000 0.273 124 G C -0.039 174.822 174.900 -0.065 0.000 1.036 124 G CA 0.110 45.152 45.100 -0.096 0.000 0.824 124 G HN 0.169 nan 8.290 nan 0.000 0.504 125 V N -0.058 119.779 119.914 -0.128 0.000 2.406 125 V HA 0.419 4.388 4.120 -0.251 0.000 0.272 125 V C 0.938 177.051 176.094 0.032 0.000 1.043 125 V CA 0.514 62.800 62.300 -0.024 0.000 0.915 125 V CB 1.295 33.081 31.823 -0.061 0.000 0.988 125 V HN 0.569 nan 8.190 nan 0.000 0.466 126 E N 3.553 123.794 120.200 0.068 0.000 2.500 126 E HA 0.171 4.370 4.350 -0.251 0.000 0.217 126 E C 0.222 176.883 176.600 0.102 0.000 0.848 126 E CA -0.183 56.263 56.400 0.076 0.000 1.217 126 E CB 0.944 30.681 29.700 0.062 0.000 1.217 126 E HN 0.738 nan 8.360 nan 0.000 0.573 127 K N 0.438 120.910 120.400 0.120 0.000 2.444 127 K HA 0.436 4.605 4.320 -0.251 0.000 0.252 127 K C 0.493 177.180 176.600 0.145 0.000 0.993 127 K CA -0.659 55.712 56.287 0.139 0.000 0.847 127 K CB 1.735 34.327 32.500 0.153 0.000 1.340 127 K HN -0.188 nan 8.250 nan 0.000 0.446 128 I N 1.280 121.913 120.570 0.105 0.000 2.286 128 I HA -0.297 3.722 4.170 -0.251 0.000 0.248 128 I C 2.323 178.478 176.117 0.064 0.000 1.115 128 I CA 1.973 63.263 61.300 -0.017 0.000 1.392 128 I CB -0.307 37.457 38.000 -0.393 0.000 1.065 128 I HN 0.853 nan 8.210 nan 0.000 0.418 129 S N -0.020 115.803 115.700 0.205 0.000 2.447 129 S HA -0.167 4.153 4.470 -0.251 0.000 0.233 129 S C 1.432 176.178 174.600 0.244 0.000 1.006 129 S CA 1.062 59.491 58.200 0.380 0.000 0.957 129 S CB -0.417 63.053 63.200 0.450 0.000 0.773 129 S HN 0.387 nan 8.310 nan 0.000 0.507 130 D N 1.778 122.291 120.400 0.188 0.000 2.310 130 D HA 0.062 4.551 4.640 -0.251 0.000 0.212 130 D C 1.703 178.122 176.300 0.198 0.000 0.965 130 D CA 0.557 54.655 54.000 0.164 0.000 0.879 130 D CB -0.269 40.627 40.800 0.160 0.000 0.921 130 D HN 0.435 nan 8.370 nan 0.000 0.510 131 L N 0.569 121.889 121.223 0.161 0.000 2.376 131 L HA -0.036 4.153 4.340 -0.251 0.000 0.219 131 L C 2.470 179.155 176.870 -0.309 0.000 1.133 131 L CA 0.343 55.239 54.840 0.093 0.000 0.816 131 L CB -0.328 41.750 42.059 0.032 0.000 0.933 131 L HN -0.037 nan 8.230 nan 0.000 0.449 132 A N 0.391 122.996 122.820 -0.358 0.000 1.917 132 A HA -0.304 3.865 4.320 -0.251 0.000 0.219 132 A C 2.258 179.654 177.584 -0.314 0.000 1.182 132 A CA 2.117 53.913 52.037 -0.400 0.000 0.633 132 A CB -0.551 18.496 19.000 0.078 0.000 0.819 132 A HN 0.494 nan 8.150 nan 0.000 0.448 133 E N -1.597 118.401 120.200 -0.337 0.000 2.171 133 E HA -0.209 3.990 4.350 -0.251 0.000 0.197 133 E C 1.063 177.293 176.600 -0.617 0.000 0.997 133 E CA 1.578 57.634 56.400 -0.573 0.000 0.810 133 E CB -0.133 29.001 29.700 -0.943 0.000 0.738 133 E HN 0.696 nan 8.360 nan 0.000 0.467 134 F N -1.184 118.748 119.950 -0.030 0.000 2.724 134 F HA 0.384 4.759 4.527 -0.253 0.000 0.306 134 F C 1.871 177.667 175.800 -0.007 0.000 1.100 134 F CA 0.244 58.278 58.000 0.056 0.000 1.255 134 F CB -0.075 39.080 39.000 0.259 0.000 1.072 134 F HN 0.011 nan 8.300 nan 0.000 0.589 135 A N 0.963 123.751 122.820 -0.052 0.000 1.908 135 A HA -0.246 3.923 4.320 -0.251 0.000 0.218 135 A C 1.824 179.420 177.584 0.020 0.000 1.181 135 A CA 2.222 54.163 52.037 -0.162 0.000 0.627 135 A CB -0.917 17.599 19.000 -0.807 0.000 0.818 135 A HN 0.413 nan 8.150 nan 0.000 0.445 136 D N -0.658 119.741 120.400 -0.002 0.000 2.378 136 D HA -0.081 4.408 4.640 -0.251 0.000 0.227 136 D C 1.259 177.611 176.300 0.087 0.000 1.012 136 D CA 0.800 54.829 54.000 0.048 0.000 0.905 136 D CB -0.407 40.407 40.800 0.023 0.000 0.895 136 D HN 0.650 nan 8.370 nan 0.000 0.532 137 Q N -0.380 119.490 119.800 0.118 0.000 2.217 137 Q HA 0.314 4.503 4.340 -0.251 0.000 0.217 137 Q C 0.153 176.214 176.000 0.102 0.000 0.844 137 Q CA -0.144 55.728 55.803 0.115 0.000 0.957 137 Q CB 1.304 30.128 28.738 0.144 0.000 1.127 137 Q HN 0.273 nan 8.270 nan 0.000 0.503 138 L N 1.061 122.372 121.223 0.147 0.000 2.334 138 L HA 0.445 4.634 4.340 -0.251 0.000 0.275 138 L C -0.294 176.639 176.870 0.104 0.000 1.036 138 L CA -1.075 53.814 54.840 0.081 0.000 0.807 138 L CB 1.714 43.836 42.059 0.104 0.000 1.231 138 L HN -0.177 nan 8.230 nan 0.000 0.438 139 V N 2.405 122.300 119.914 -0.032 0.000 2.432 139 V HA 0.225 4.195 4.120 -0.251 0.000 0.275 139 V C -0.376 175.635 176.094 -0.139 0.000 1.043 139 V CA -0.304 61.975 62.300 -0.034 0.000 0.925 139 V CB 1.248 33.031 31.823 -0.067 0.000 0.985 139 V HN 0.391 nan 8.190 nan 0.000 0.466 140 F N 3.424 123.226 119.950 -0.247 0.000 2.410 140 F HA 0.695 5.077 4.527 -0.242 0.000 0.349 140 F C 0.784 176.450 175.800 -0.223 0.000 1.117 140 F CA -0.369 57.401 58.000 -0.383 0.000 1.104 140 F CB 1.313 40.052 39.000 -0.436 0.000 1.122 140 F HN 0.535 nan 8.300 nan 0.000 0.483 141 G N 4.306 112.704 108.800 -0.669 0.000 2.607 141 G HA2 0.343 4.153 3.960 -0.251 0.000 0.332 141 G HA3 0.343 4.153 3.960 -0.251 0.000 0.332 141 G C -0.704 173.918 174.900 -0.463 0.000 1.046 141 G CA -0.426 44.414 45.100 -0.433 0.000 1.099 141 G HN 0.695 nan 8.290 nan 0.000 0.451 142 S N 1.587 117.252 115.700 -0.058 0.000 2.617 142 S HA 0.343 4.663 4.470 -0.251 0.000 0.269 142 S C 0.654 175.259 174.600 0.009 0.000 1.292 142 S CA -0.678 57.584 58.200 0.104 0.000 1.010 142 S CB 0.797 64.213 63.200 0.359 0.000 0.944 142 S HN 0.746 nan 8.310 nan 0.000 0.536 143 D N 2.788 123.222 120.400 0.056 0.000 2.380 143 D HA 0.224 4.713 4.640 -0.251 0.000 0.254 143 D C -2.000 174.385 176.300 0.142 0.000 1.288 143 D CA -1.403 52.652 54.000 0.091 0.000 1.008 143 D CB -0.926 39.982 40.800 0.179 0.000 1.099 143 D HN 0.236 nan 8.370 nan 0.000 0.537 144 P HA -0.004 nan 4.420 nan 0.000 0.230 144 P C 0.445 177.831 177.300 0.143 0.000 1.158 144 P CA 1.204 64.384 63.100 0.133 0.000 0.769 144 P CB 0.197 31.976 31.700 0.131 0.000 0.807 145 E N -3.071 117.242 120.200 0.188 0.000 2.414 145 E HA 0.091 4.290 4.350 -0.251 0.000 0.208 145 E C 1.275 177.960 176.600 0.143 0.000 0.820 145 E CA -0.125 56.376 56.400 0.167 0.000 1.143 145 E CB -0.468 29.356 29.700 0.207 0.000 1.150 145 E HN 0.098 nan 8.360 nan 0.000 0.540 146 F N 2.207 122.166 119.950 0.016 0.000 2.216 146 F HA -0.094 4.279 4.527 -0.257 0.000 0.300 146 F C 2.123 177.873 175.800 -0.083 0.000 1.085 146 F CA 1.375 59.290 58.000 -0.142 0.000 1.326 146 F CB 0.043 38.880 39.000 -0.271 0.000 1.027 146 F HN -0.021 nan 8.300 nan 0.000 0.497 147 A N -0.684 122.207 122.820 0.117 0.000 1.972 147 A HA -0.159 4.011 4.320 -0.251 0.000 0.219 147 A C 2.217 179.750 177.584 -0.086 0.000 1.169 147 A CA 1.988 54.030 52.037 0.010 0.000 0.635 147 A CB -0.988 18.066 19.000 0.090 0.000 0.810 147 A HN 0.469 nan 8.150 nan 0.000 0.446 148 S N -1.658 114.006 115.700 -0.060 0.000 2.505 148 S HA 0.262 4.582 4.470 -0.251 0.000 0.216 148 S C 0.849 175.404 174.600 -0.075 0.000 1.018 148 S CA -0.536 57.633 58.200 -0.052 0.000 0.911 148 S CB -0.012 63.186 63.200 -0.004 0.000 0.818 148 S HN 0.461 nan 8.310 nan 0.000 0.497 149 R N 2.474 122.909 120.500 -0.109 0.000 2.734 149 R HA 0.207 4.396 4.340 -0.251 0.000 0.266 149 R C -1.546 174.683 176.300 -0.118 0.000 1.044 149 R CA -1.244 54.804 56.100 -0.086 0.000 1.128 149 R CB 0.134 30.389 30.300 -0.077 0.000 1.010 149 R HN 0.189 nan 8.270 nan 0.000 0.461 150 P HA -0.152 nan 4.420 nan 0.000 0.220 150 P C 0.028 177.308 177.300 -0.033 0.000 1.148 150 P CA 1.315 64.396 63.100 -0.032 0.000 0.803 150 P CB 0.153 31.861 31.700 0.014 0.000 0.782 151 D N -1.169 119.214 120.400 -0.028 0.000 2.342 151 D HA 0.114 4.604 4.640 -0.251 0.000 0.221 151 D C 1.264 177.435 176.300 -0.215 0.000 1.101 151 D CA -0.169 53.833 54.000 0.003 0.000 0.837 151 D CB -0.433 40.449 40.800 0.137 0.000 0.938 151 D HN 0.058 nan 8.370 nan 0.000 0.508 152 G N 0.512 108.992 108.800 -0.533 0.000 3.329 152 G HA2 0.237 4.047 3.960 -0.251 0.000 0.180 152 G HA3 0.237 4.047 3.960 -0.251 0.000 0.180 152 G C 1.093 175.443 174.900 -0.916 0.000 1.640 152 G CA -0.493 43.753 45.100 -1.423 0.000 1.018 152 G HN 0.141 nan 8.290 nan 0.000 0.581 153 L N 1.174 121.913 121.223 -0.807 0.000 2.079 153 L HA -0.052 4.138 4.340 -0.251 0.000 0.210 153 L C -0.117 176.626 176.870 -0.212 0.000 1.081 153 L CA 1.179 55.816 54.840 -0.337 0.000 0.752 153 L CB -1.010 40.891 42.059 -0.263 0.000 0.896 153 L HN 0.273 nan 8.230 nan 0.000 0.433 154 P HA -0.214 nan 4.420 nan 0.000 0.216 154 P C 1.460 178.702 177.300 -0.098 0.000 1.150 154 P CA 1.156 64.181 63.100 -0.125 0.000 0.837 154 P CB 0.104 31.740 31.700 -0.107 0.000 0.786 155 Q N -0.613 119.128 119.800 -0.098 0.000 2.123 155 Q HA -0.108 4.081 4.340 -0.251 0.000 0.199 155 Q C 1.934 177.938 176.000 0.007 0.000 0.966 155 Q CA 1.363 57.152 55.803 -0.023 0.000 0.845 155 Q CB -0.880 27.875 28.738 0.029 0.000 0.907 155 Q HN 0.029 nan 8.270 nan 0.000 0.439 156 I N 1.068 121.641 120.570 0.004 0.000 2.163 156 I HA -0.272 3.747 4.170 -0.251 0.000 0.243 156 I C 2.245 178.262 176.117 -0.167 0.000 1.085 156 I CA 1.694 63.010 61.300 0.026 0.000 1.347 156 I CB -1.297 36.721 38.000 0.029 0.000 1.044 156 I HN 0.380 nan 8.210 nan 0.000 0.408 157 K N 1.240 121.530 120.400 -0.182 0.000 2.032 157 K HA -0.255 3.914 4.320 -0.251 0.000 0.209 157 K C 2.283 178.792 176.600 -0.152 0.000 1.048 157 K CA 1.934 58.103 56.287 -0.196 0.000 0.927 157 K CB -0.080 32.346 32.500 -0.122 0.000 0.712 157 K HN 0.170 nan 8.250 nan 0.000 0.441 158 K N 0.119 120.456 120.400 -0.104 0.000 2.031 158 K HA -0.083 4.086 4.320 -0.251 0.000 0.205 158 K C 1.883 178.419 176.600 -0.107 0.000 1.049 158 K CA 1.353 57.589 56.287 -0.085 0.000 0.939 158 K CB 0.133 32.597 32.500 -0.059 0.000 0.717 158 K HN 0.050 nan 8.250 nan 0.000 0.438 159 V N 0.203 120.044 119.914 -0.121 0.000 2.407 159 V HA -0.165 3.804 4.120 -0.251 0.000 0.245 159 V C 1.626 177.518 176.094 -0.336 0.000 1.041 159 V CA 1.434 63.599 62.300 -0.224 0.000 1.040 159 V CB -0.432 31.242 31.823 -0.248 0.000 0.671 159 V HN 0.289 nan 8.190 nan 0.000 0.455 160 Y N 0.077 120.234 120.300 -0.239 0.000 2.481 160 Y HA 0.449 4.953 4.550 -0.078 0.000 0.258 160 Y C 1.910 177.636 175.900 -0.290 0.000 1.103 160 Y CA 0.517 58.438 58.100 -0.298 0.000 1.287 160 Y CB 0.302 38.415 38.460 -0.578 0.000 1.108 160 Y HN 0.315 nan 8.280 nan 0.000 0.529 161 G N 0.773 109.460 108.800 -0.189 0.000 2.171 161 G HA2 -0.266 3.543 3.960 -0.251 0.000 0.238 161 G HA3 -0.266 3.543 3.960 -0.251 0.000 0.238 161 G C -0.330 174.569 174.900 -0.002 0.000 1.039 161 G CA 0.300 45.352 45.100 -0.080 0.000 0.759 161 G HN 0.365 nan 8.290 nan 0.000 0.501 162 F N -1.824 118.099 119.950 -0.045 0.000 2.662 162 F HA 0.892 5.324 4.527 -0.159 0.000 0.312 162 F C -0.535 175.121 175.800 -0.240 0.000 1.113 162 F CA -2.337 55.580 58.000 -0.137 0.000 0.951 162 F CB 1.023 39.923 39.000 -0.167 0.000 1.344 162 F HN 0.093 nan 8.300 nan 0.000 0.462 163 E N 1.049 121.281 120.200 0.054 0.000 2.288 163 E HA 0.509 4.708 4.350 -0.251 0.000 0.268 163 E C -1.614 174.904 176.600 -0.137 0.000 0.885 163 E CA -0.862 55.498 56.400 -0.067 0.000 0.767 163 E CB 2.554 32.252 29.700 -0.002 0.000 1.220 163 E HN 0.425 nan 8.360 nan 0.000 0.427 164 F N 1.391 121.426 119.950 0.142 0.000 2.378 164 F HA 0.180 4.564 4.527 -0.238 0.000 0.319 164 F C 1.934 177.783 175.800 0.081 0.000 1.155 164 F CA -0.227 57.844 58.000 0.119 0.000 1.157 164 F CB 0.536 39.629 39.000 0.154 0.000 1.252 164 F HN 0.447 nan 8.300 nan 0.000 0.550 165 K N 0.055 120.613 120.400 0.263 0.000 2.057 165 K HA -0.121 4.048 4.320 -0.251 0.000 0.207 165 K C 0.096 176.777 176.600 0.135 0.000 1.049 165 K CA 1.554 57.931 56.287 0.151 0.000 0.931 165 K CB 0.131 32.703 32.500 0.119 0.000 0.714 165 K HN 0.731 nan 8.250 nan 0.000 0.440 166 E N -0.399 119.899 120.200 0.162 0.000 2.352 166 E HA 0.229 4.429 4.350 -0.251 0.000 0.280 166 E C -1.896 174.794 176.600 0.151 0.000 0.930 166 E CA -0.749 55.721 56.400 0.118 0.000 0.765 166 E CB 2.250 31.992 29.700 0.071 0.000 1.219 166 E HN -0.110 nan 8.360 nan 0.000 0.434 167 V N 3.716 123.709 119.914 0.132 0.000 2.448 167 V HA 0.451 4.420 4.120 -0.251 0.000 0.295 167 V C -0.461 175.694 176.094 0.103 0.000 1.025 167 V CA -0.746 61.651 62.300 0.161 0.000 0.859 167 V CB 1.570 33.487 31.823 0.157 0.000 0.988 167 V HN 0.562 nan 8.190 nan 0.000 0.431 168 K N 3.966 124.415 120.400 0.082 0.000 2.207 168 K HA 0.662 4.831 4.320 -0.251 0.000 0.255 168 K C -0.667 175.959 176.600 0.043 0.000 0.941 168 K CA -0.717 55.592 56.287 0.036 0.000 0.825 168 K CB 2.416 34.908 32.500 -0.013 0.000 1.119 168 K HN 0.674 nan 8.250 nan 0.000 0.430 172 P HA -0.155 nan 4.420 nan 0.000 0.216 172 P C 1.306 178.529 177.300 -0.129 0.000 1.153 172 P CA 1.812 64.843 63.100 -0.116 0.000 0.858 172 P CB 0.236 31.891 31.700 -0.074 0.000 0.789 173 T N -1.456 113.128 114.554 0.050 0.000 2.962 173 T HA 0.000 4.200 4.350 -0.251 0.000 0.270 173 T C 0.877 175.651 174.700 0.123 0.000 1.088 173 T CA 0.316 62.504 62.100 0.147 0.000 1.127 173 T CB -0.680 68.310 68.868 0.203 0.000 0.883 173 T HN -0.138 nan 8.240 nan 0.000 0.493 177 E N 1.309 121.606 120.200 0.161 0.000 2.152 177 E HA -0.075 4.124 4.350 -0.251 0.000 0.192 177 E C 2.130 178.655 176.600 -0.125 0.000 0.983 177 E CA 1.038 57.383 56.400 -0.091 0.000 0.818 177 E CB -0.025 29.634 29.700 -0.069 0.000 0.758 177 E HN 0.443 nan 8.360 nan 0.000 0.467 178 A N 1.565 124.321 122.820 -0.108 0.000 1.902 178 A HA -0.160 4.009 4.320 -0.251 0.000 0.217 178 A C 2.171 179.660 177.584 -0.158 0.000 1.181 178 A CA 0.978 52.934 52.037 -0.136 0.000 0.623 178 A CB -0.486 18.422 19.000 -0.153 0.000 0.818 178 A HN 0.277 nan 8.150 nan 0.000 0.443 179 I N -0.948 119.521 120.570 -0.168 0.000 2.353 179 I HA -0.170 3.850 4.170 -0.251 0.000 0.248 179 I C 2.368 178.405 176.117 -0.133 0.000 1.119 179 I CA 1.799 62.993 61.300 -0.176 0.000 1.417 179 I CB -0.175 37.704 38.000 -0.202 0.000 1.078 179 I HN 0.387 nan 8.210 nan 0.000 0.421 180 K N 0.986 121.318 120.400 -0.113 0.000 2.063 180 K HA -0.212 3.957 4.320 -0.251 0.000 0.208 180 K C 1.241 177.749 176.600 -0.153 0.000 1.048 180 K CA 2.189 58.391 56.287 -0.142 0.000 0.928 180 K CB -0.248 32.062 32.500 -0.316 0.000 0.713 180 K HN 0.469 nan 8.250 nan 0.000 0.442 181 N N 0.219 118.822 118.700 -0.161 0.000 2.314 181 N HA 0.045 4.634 4.740 -0.251 0.000 0.200 181 N C -0.675 174.766 175.510 -0.115 0.000 1.135 181 N CA 0.004 52.972 53.050 -0.136 0.000 0.835 181 N CB 0.368 38.774 38.487 -0.135 0.000 0.989 181 N HN 0.122 nan 8.380 nan 0.000 0.478 182 K N -0.679 119.645 120.400 -0.126 0.000 3.341 182 K HA -0.295 3.874 4.320 -0.251 0.000 0.305 182 K C 0.573 177.100 176.600 -0.122 0.000 1.270 182 K CA 0.570 56.780 56.287 -0.128 0.000 0.897 182 K CB -1.333 31.104 32.500 -0.105 0.000 1.264 182 K HN 0.383 nan 8.250 nan 0.000 0.468 183 Q N 0.039 119.766 119.800 -0.121 0.000 2.167 183 Q HA -0.055 4.134 4.340 -0.251 0.000 0.202 183 Q C 1.104 177.025 176.000 -0.131 0.000 0.970 183 Q CA 1.449 57.186 55.803 -0.110 0.000 0.855 183 Q CB 0.211 28.887 28.738 -0.103 0.000 0.911 183 Q HN 0.471 nan 8.270 nan 0.000 0.438 184 V N -4.040 115.769 119.914 -0.174 0.000 3.158 184 V HA 0.341 4.310 4.120 -0.251 0.000 0.311 184 V C -0.600 175.333 176.094 -0.269 0.000 1.181 184 V CA -0.906 61.264 62.300 -0.218 0.000 1.054 184 V CB 2.151 33.814 31.823 -0.266 0.000 1.085 184 V HN -0.115 nan 8.190 nan 0.000 0.446 185 D N -0.058 120.146 120.400 -0.327 0.000 2.454 185 D HA 0.291 4.780 4.640 -0.251 0.000 0.219 185 D C 0.049 176.077 176.300 -0.454 0.000 1.081 185 D CA 0.806 54.559 54.000 -0.410 0.000 0.867 185 D CB 1.785 42.303 40.800 -0.470 0.000 1.054 185 D HN 0.432 nan 8.370 nan 0.000 0.500 186 V N 2.254 121.862 119.914 -0.510 0.000 2.808 186 V HA 0.483 4.452 4.120 -0.251 0.000 0.308 186 V C -0.324 175.223 176.094 -0.912 0.000 1.099 186 V CA -1.038 60.911 62.300 -0.585 0.000 0.920 186 V CB 2.652 34.138 31.823 -0.560 0.000 1.014 186 V HN 0.029 nan 8.190 nan 0.000 0.425 187 I N 1.143 121.253 120.570 -0.766 0.000 2.969 187 I HA 0.750 4.769 4.170 -0.251 0.000 0.307 187 I C -2.811 172.917 176.117 -0.648 0.000 1.149 187 I CA -2.631 58.134 61.300 -0.891 0.000 1.008 187 I CB 3.119 40.736 38.000 -0.638 0.000 1.232 187 I HN 0.408 nan 8.210 nan 0.000 0.435 188 P HA 0.287 nan 4.420 nan 0.000 0.226 188 P C -0.103 177.113 177.300 -0.140 0.000 1.832 188 P CA -0.033 62.776 63.100 -0.486 0.000 1.092 188 P CB 0.479 31.489 31.700 -1.150 0.000 1.873 189 A N 3.920 126.676 122.820 -0.106 0.000 2.466 189 A HA 0.224 4.394 4.320 -0.251 0.000 0.238 189 A C -0.294 177.459 177.584 0.282 0.000 1.074 189 A CA 0.169 52.228 52.037 0.036 0.000 0.774 189 A CB -0.268 18.790 19.000 0.096 0.000 1.015 189 A HN 0.341 nan 8.150 nan 0.000 0.498 190 Y N 1.011 121.316 120.300 0.009 0.000 2.327 190 Y HA 0.256 4.654 4.550 -0.253 0.000 0.336 190 Y C 2.005 177.874 175.900 -0.053 0.000 1.035 190 Y CA -0.442 57.582 58.100 -0.126 0.000 1.165 190 Y CB 0.640 38.968 38.460 -0.219 0.000 1.181 190 Y HN 0.836 nan 8.280 nan 0.000 0.494 191 T N -3.154 111.446 114.554 0.077 0.000 3.051 191 T HA -0.120 4.079 4.350 -0.251 0.000 0.269 191 T C 1.186 175.916 174.700 0.050 0.000 1.127 191 T CA 1.257 63.395 62.100 0.064 0.000 1.107 191 T CB -0.498 68.407 68.868 0.061 0.000 0.898 191 T HN 0.648 nan 8.240 nan 0.000 0.517 192 T N -1.304 113.285 114.554 0.058 0.000 3.219 192 T HA 0.156 4.355 4.350 -0.251 0.000 0.249 192 T C 0.161 174.850 174.700 -0.019 0.000 1.099 192 T CA -0.448 61.662 62.100 0.017 0.000 0.988 192 T CB -0.096 68.776 68.868 0.006 0.000 0.999 192 T HN 0.246 nan 8.240 nan 0.000 0.550 193 D N 2.069 122.447 120.400 -0.037 0.000 2.392 193 D HA 0.225 4.714 4.640 -0.251 0.000 0.228 193 D C 1.131 177.296 176.300 -0.224 0.000 1.074 193 D CA -0.176 53.721 54.000 -0.172 0.000 0.838 193 D CB 1.812 42.411 40.800 -0.336 0.000 1.067 193 D HN 0.299 nan 8.370 nan 0.000 0.511 194 S N 3.413 119.004 115.700 -0.182 0.000 2.555 194 S HA -0.070 4.250 4.470 -0.251 0.000 0.230 194 S C 1.536 175.970 174.600 -0.277 0.000 0.978 194 S CA 0.218 58.319 58.200 -0.165 0.000 0.934 194 S CB 0.003 63.147 63.200 -0.094 0.000 0.766 194 S HN 0.450 nan 8.310 nan 0.000 0.533 195 R N 0.612 120.821 120.500 -0.485 0.000 2.241 195 R HA 0.033 4.222 4.340 -0.251 0.000 0.224 195 R C 1.872 177.874 176.300 -0.497 0.000 1.101 195 R CA 0.941 56.589 56.100 -0.754 0.000 0.995 195 R CB -0.668 28.997 30.300 -1.059 0.000 0.870 195 R HN 0.349 nan 8.270 nan 0.000 0.463 196 V N 1.323 121.073 119.914 -0.274 0.000 2.255 196 V HA -0.311 3.658 4.120 -0.251 0.000 0.247 196 V C 1.936 178.006 176.094 -0.040 0.000 1.051 196 V CA 2.364 64.636 62.300 -0.047 0.000 1.018 196 V CB -0.467 31.361 31.823 0.008 0.000 0.641 196 V HN 0.366 nan 8.190 nan 0.000 0.445 197 D N -0.425 119.928 120.400 -0.078 0.000 2.097 197 D HA -0.141 4.348 4.640 -0.251 0.000 0.197 197 D C 2.038 178.311 176.300 -0.046 0.000 0.984 197 D CA 1.297 55.270 54.000 -0.046 0.000 0.826 197 D CB -0.175 40.590 40.800 -0.057 0.000 0.973 197 D HN 0.379 nan 8.370 nan 0.000 0.460 198 L N -0.664 120.475 121.223 -0.140 0.000 2.083 198 L HA -0.103 4.087 4.340 -0.251 0.000 0.209 198 L C 1.350 178.276 176.870 0.093 0.000 1.083 198 L CA 0.616 55.387 54.840 -0.114 0.000 0.752 198 L CB -0.332 41.559 42.059 -0.280 0.000 0.899 198 L HN 0.117 nan 8.230 nan 0.000 0.433 199 F N -0.383 119.570 119.950 0.005 0.000 2.692 199 F HA 0.166 4.542 4.527 -0.252 0.000 0.303 199 F C 1.016 176.822 175.800 0.012 0.000 1.114 199 F CA -0.723 57.283 58.000 0.010 0.000 1.361 199 F CB -1.470 37.543 39.000 0.022 0.000 1.063 199 F HN 0.126 nan 8.300 nan 0.000 0.550 200 N N 1.125 119.929 118.700 0.173 0.000 2.756 200 N HA -0.209 4.380 4.740 -0.251 0.000 0.248 200 N C -0.886 174.682 175.510 0.097 0.000 1.062 200 N CA 0.262 53.376 53.050 0.106 0.000 0.696 200 N CB -1.300 37.240 38.487 0.089 0.000 0.946 200 N HN 0.268 nan 8.380 nan 0.000 0.548 201 L N -0.509 120.773 121.223 0.098 0.000 2.358 201 L HA 0.482 4.671 4.340 -0.251 0.000 0.268 201 L C 0.732 177.642 176.870 0.067 0.000 1.032 201 L CA -0.851 54.038 54.840 0.083 0.000 0.805 201 L CB 1.473 43.590 42.059 0.096 0.000 1.253 201 L HN 0.135 nan 8.230 nan 0.000 0.452 202 K N 1.767 122.208 120.400 0.068 0.000 2.450 202 K HA 0.403 4.572 4.320 -0.251 0.000 0.257 202 K C -1.089 175.552 176.600 0.068 0.000 0.953 202 K CA -0.732 55.596 56.287 0.068 0.000 0.844 202 K CB 1.210 33.757 32.500 0.079 0.000 1.103 202 K HN 0.270 nan 8.250 nan 0.000 0.429 203 I N 5.177 125.785 120.570 0.063 0.000 2.556 203 I HA 0.126 4.145 4.170 -0.251 0.000 0.284 203 I C 0.067 176.233 176.117 0.082 0.000 1.114 203 I CA -0.413 60.928 61.300 0.069 0.000 1.418 203 I CB 0.549 38.588 38.000 0.066 0.000 1.394 203 I HN 0.579 nan 8.210 nan 0.000 0.552 204 L N 5.368 126.648 121.223 0.094 0.000 2.325 204 L HA 0.376 4.565 4.340 -0.251 0.000 0.279 204 L C 0.717 177.657 176.870 0.116 0.000 1.054 204 L CA -0.796 54.110 54.840 0.109 0.000 0.804 204 L CB 0.909 43.044 42.059 0.126 0.000 1.200 204 L HN 0.564 nan 8.230 nan 0.000 0.436 205 E N 1.709 121.980 120.200 0.119 0.000 2.376 205 E HA -0.096 4.103 4.350 -0.251 0.000 0.266 205 E C -0.709 175.995 176.600 0.174 0.000 1.009 205 E CA -0.424 56.057 56.400 0.134 0.000 0.902 205 E CB 0.796 30.570 29.700 0.123 0.000 0.972 205 E HN 0.456 nan 8.360 nan 0.000 0.439 206 D N 4.234 124.754 120.400 0.199 0.000 2.558 206 D HA -0.039 4.451 4.640 -0.251 0.000 0.221 206 D C 0.535 177.019 176.300 0.308 0.000 1.143 206 D CA -0.248 53.924 54.000 0.286 0.000 1.010 206 D CB 0.139 41.101 40.800 0.271 0.000 1.068 206 D HN 0.501 nan 8.370 nan 0.000 0.511 207 D N 1.623 122.226 120.400 0.338 0.000 2.269 207 D HA -0.160 4.329 4.640 -0.251 0.000 0.208 207 D C 0.703 177.112 176.300 0.183 0.000 0.963 207 D CA 0.563 54.709 54.000 0.243 0.000 0.864 207 D CB 0.143 41.078 40.800 0.226 0.000 0.936 207 D HN 0.358 nan 8.370 nan 0.000 0.505 208 K N -0.125 120.378 120.400 0.171 0.000 2.372 208 K HA 0.254 4.423 4.320 -0.251 0.000 0.200 208 K C 0.831 177.423 176.600 -0.014 0.000 1.022 208 K CA 0.327 56.571 56.287 -0.072 0.000 1.125 208 K CB 0.791 33.007 32.500 -0.474 0.000 0.855 208 K HN 0.201 nan 8.250 nan 0.000 0.524 209 G N 1.717 110.604 108.800 0.145 0.000 2.272 209 G HA2 -0.334 3.476 3.960 -0.251 0.000 0.280 209 G HA3 -0.334 3.476 3.960 -0.251 0.000 0.280 209 G C 0.792 175.888 174.900 0.327 0.000 1.067 209 G CA 0.344 45.583 45.100 0.231 0.000 0.902 209 G HN 0.388 nan 8.290 nan 0.000 0.500 210 A N -1.034 121.968 122.820 0.304 0.000 1.930 210 A HA 0.452 4.621 4.320 -0.251 0.000 0.217 210 A C 1.388 179.239 177.584 0.445 0.000 1.175 210 A CA 1.247 53.490 52.037 0.344 0.000 0.627 210 A CB 0.044 19.262 19.000 0.364 0.000 0.815 210 A HN 0.863 nan 8.150 nan 0.000 0.443 211 L N 1.003 122.402 121.223 0.294 0.000 2.309 211 L HA 0.374 4.563 4.340 -0.251 0.000 0.282 211 L C -2.221 174.331 176.870 -0.530 0.000 1.036 211 L CA -2.393 52.482 54.840 0.058 0.000 0.806 211 L CB 1.549 43.763 42.059 0.257 0.000 1.220 211 L HN 0.107 nan 8.230 nan 0.000 0.429 212 P HA 0.261 nan 4.420 nan 0.000 0.277 212 P C -2.760 173.902 177.300 -1.062 0.000 1.271 212 P CA -1.721 60.250 63.100 -1.883 0.000 0.795 212 P CB -0.081 30.380 31.700 -2.065 0.000 1.101 213 P HA 0.190 nan 4.420 nan 0.000 0.279 213 P C -1.194 175.789 177.300 -0.527 0.000 1.239 213 P CA 0.019 62.876 63.100 -0.405 0.000 0.789 213 P CB 0.169 31.755 31.700 -0.189 0.000 0.933 214 Y N 0.498 120.742 120.300 -0.094 0.000 2.837 214 Y HA 0.245 4.642 4.550 -0.256 0.000 0.356 214 Y C 0.417 176.338 175.900 0.035 0.000 1.035 214 Y CA -0.592 57.481 58.100 -0.045 0.000 1.165 214 Y CB 0.393 38.752 38.460 -0.167 0.000 1.147 214 Y HN 0.221 nan 8.280 nan 0.000 0.628 215 D N 2.217 122.677 120.400 0.101 0.000 2.312 215 D HA 0.403 4.892 4.640 -0.251 0.000 0.252 215 D C -0.107 176.145 176.300 -0.082 0.000 1.150 215 D CA 0.012 54.013 54.000 0.001 0.000 0.870 215 D CB 1.164 41.973 40.800 0.014 0.000 1.153 215 D HN 0.539 nan 8.370 nan 0.000 0.457 216 A N 4.084 126.683 122.820 -0.368 0.000 2.450 216 A HA 0.498 4.667 4.320 -0.251 0.000 0.255 216 A C 0.236 177.566 177.584 -0.422 0.000 1.096 216 A CA -0.159 51.495 52.037 -0.639 0.000 0.778 216 A CB -0.246 18.061 19.000 -1.155 0.000 1.031 216 A HN 0.603 nan 8.150 nan 0.000 0.494 217 I N -0.176 120.159 120.570 -0.391 0.000 2.686 217 I HA 0.568 4.588 4.170 -0.251 0.000 0.295 217 I C -0.774 175.181 176.117 -0.269 0.000 1.114 217 I CA -0.993 60.170 61.300 -0.228 0.000 1.038 217 I CB 2.052 39.963 38.000 -0.149 0.000 1.238 217 I HN 0.426 nan 8.210 nan 0.000 0.420 218 I N 5.942 126.402 120.570 -0.184 0.000 2.337 218 I HA 0.357 4.376 4.170 -0.251 0.000 0.291 218 I C 0.021 176.019 176.117 -0.198 0.000 1.046 218 I CA -0.472 60.713 61.300 -0.192 0.000 1.324 218 I CB 0.837 38.766 38.000 -0.118 0.000 1.409 218 I HN 0.515 nan 8.210 nan 0.000 0.494 219 I N 4.940 125.341 120.570 -0.280 0.000 2.493 219 I HA 0.763 4.782 4.170 -0.251 0.000 0.298 219 I C -0.825 175.196 176.117 -0.159 0.000 0.998 219 I CA -0.787 60.379 61.300 -0.223 0.000 1.137 219 I CB 1.971 39.821 38.000 -0.250 0.000 1.310 219 I HN 0.156 nan 8.210 nan 0.000 0.445 220 V N 4.286 124.145 119.914 -0.092 0.000 2.709 220 V HA 0.341 4.311 4.120 -0.251 0.000 0.308 220 V C -0.290 175.776 176.094 -0.045 0.000 1.062 220 V CA -0.719 61.544 62.300 -0.062 0.000 0.901 220 V CB 1.846 33.632 31.823 -0.062 0.000 1.003 220 V HN 1.008 nan 8.190 nan 0.000 0.425 221 N N 2.759 121.434 118.700 -0.041 0.000 2.399 221 N HA 0.244 4.833 4.740 -0.251 0.000 0.250 221 N C 1.288 176.777 175.510 -0.036 0.000 1.272 221 N CA 0.276 53.297 53.050 -0.047 0.000 0.928 221 N CB 0.746 39.197 38.487 -0.059 0.000 1.158 221 N HN 0.643 nan 8.380 nan 0.000 0.463 222 G N 0.053 108.833 108.800 -0.033 0.000 2.418 222 G HA2 -0.301 3.509 3.960 -0.251 0.000 0.217 222 G HA3 -0.301 3.509 3.960 -0.251 0.000 0.217 222 G C 1.186 176.076 174.900 -0.017 0.000 1.158 222 G CA 0.490 45.577 45.100 -0.022 0.000 0.771 222 G HN 0.646 nan 8.290 nan 0.000 0.545 223 N N 0.337 119.027 118.700 -0.017 0.000 2.171 223 N HA -0.067 4.522 4.740 -0.251 0.000 0.184 223 N C 2.370 177.877 175.510 -0.005 0.000 1.021 223 N CA 1.493 54.538 53.050 -0.009 0.000 0.854 223 N CB -0.648 37.834 38.487 -0.008 0.000 0.994 223 N HN 0.206 nan 8.380 nan 0.000 0.426 224 T N 0.981 115.528 114.554 -0.012 0.000 2.833 224 T HA -0.027 4.172 4.350 -0.251 0.000 0.269 224 T C 1.882 176.572 174.700 -0.016 0.000 1.054 224 T CA 1.186 63.277 62.100 -0.014 0.000 1.135 224 T CB -0.203 68.648 68.868 -0.028 0.000 0.869 224 T HN 0.312 nan 8.240 nan 0.000 0.466 225 A N 1.374 124.183 122.820 -0.019 0.000 2.119 225 A HA 0.012 4.182 4.320 -0.251 0.000 0.217 225 A C 2.126 179.707 177.584 -0.005 0.000 1.153 225 A CA 0.977 53.004 52.037 -0.018 0.000 0.692 225 A CB -0.373 18.615 19.000 -0.021 0.000 0.799 225 A HN 0.422 nan 8.150 nan 0.000 0.458 226 K N 0.119 120.520 120.400 0.000 0.000 2.360 226 K HA -0.109 4.061 4.320 -0.251 0.000 0.201 226 K C 0.063 176.674 176.600 0.019 0.000 1.046 226 K CA 0.741 57.033 56.287 0.008 0.000 0.945 226 K CB -0.009 32.496 32.500 0.009 0.000 0.750 226 K HN 0.365 nan 8.250 nan 0.000 0.464 227 D N 1.279 121.693 120.400 0.024 0.000 2.422 227 D HA 0.007 4.496 4.640 -0.251 0.000 0.227 227 D C 0.187 176.513 176.300 0.043 0.000 1.190 227 D CA 0.168 54.197 54.000 0.048 0.000 0.905 227 D CB 0.700 41.544 40.800 0.074 0.000 1.034 227 D HN 0.077 nan 8.370 nan 0.000 0.507 228 E N 2.460 122.686 120.200 0.043 0.000 2.150 228 E HA -0.161 4.039 4.350 -0.251 0.000 0.193 228 E C 1.676 178.305 176.600 0.049 0.000 0.985 228 E CA 0.624 57.045 56.400 0.035 0.000 0.814 228 E CB 0.320 30.037 29.700 0.029 0.000 0.752 228 E HN 0.410 nan 8.360 nan 0.000 0.466 229 K N 1.000 121.449 120.400 0.083 0.000 2.026 229 K HA -0.173 3.996 4.320 -0.251 0.000 0.208 229 K C 2.206 178.879 176.600 0.121 0.000 1.048 229 K CA 0.908 57.264 56.287 0.116 0.000 0.929 229 K CB -0.122 32.472 32.500 0.156 0.000 0.713 229 K HN 0.115 nan 8.250 nan 0.000 0.439 230 L N 2.139 123.426 121.223 0.107 0.000 2.012 230 L HA -0.187 4.003 4.340 -0.251 0.000 0.210 230 L C 2.104 178.928 176.870 -0.076 0.000 1.073 230 L CA 1.603 56.385 54.840 -0.097 0.000 0.748 230 L CB -1.075 40.854 42.059 -0.217 0.000 0.891 230 L HN 0.210 nan 8.230 nan 0.000 0.431 231 I N 0.443 120.993 120.570 -0.033 0.000 2.194 231 I HA -0.281 3.738 4.170 -0.251 0.000 0.246 231 I C 2.802 178.912 176.117 -0.011 0.000 1.093 231 I CA 1.794 63.078 61.300 -0.026 0.000 1.355 231 I CB -1.479 36.514 38.000 -0.010 0.000 1.046 231 I HN 0.557 nan 8.210 nan 0.000 0.413 232 S N 0.290 115.995 115.700 0.009 0.000 2.447 232 S HA -0.068 4.251 4.470 -0.251 0.000 0.233 232 S C 2.028 176.639 174.600 0.018 0.000 1.006 232 S CA 0.902 59.113 58.200 0.018 0.000 0.957 232 S CB -0.532 62.685 63.200 0.028 0.000 0.773 232 S HN 0.221 nan 8.310 nan 0.000 0.507 233 V N 1.394 121.317 119.914 0.015 0.000 2.379 233 V HA -0.036 3.933 4.120 -0.251 0.000 0.245 233 V C 2.512 178.606 176.094 0.000 0.000 1.044 233 V CA 1.222 63.531 62.300 0.015 0.000 1.036 233 V CB -0.748 31.082 31.823 0.013 0.000 0.664 233 V HN 0.384 nan 8.190 nan 0.000 0.453 234 L N 0.111 121.320 121.223 -0.023 0.000 2.079 234 L HA -0.162 4.027 4.340 -0.251 0.000 0.210 234 L C 2.259 179.128 176.870 -0.002 0.000 1.081 234 L CA 1.793 56.620 54.840 -0.022 0.000 0.752 234 L CB -0.992 41.041 42.059 -0.043 0.000 0.896 234 L HN 0.315 nan 8.230 nan 0.000 0.433 235 K N -0.896 119.506 120.400 0.004 0.000 2.432 235 K HA -0.013 4.156 4.320 -0.251 0.000 0.196 235 K C 1.944 178.556 176.600 0.021 0.000 1.038 235 K CA 0.282 56.577 56.287 0.012 0.000 0.986 235 K CB -0.062 32.446 32.500 0.012 0.000 0.782 235 K HN 0.296 nan 8.250 nan 0.000 0.485 236 L N 0.650 121.888 121.223 0.025 0.000 2.191 236 L HA -0.156 4.033 4.340 -0.251 0.000 0.212 236 L C 1.771 178.670 176.870 0.049 0.000 1.103 236 L CA 0.991 55.851 54.840 0.034 0.000 0.769 236 L CB -0.243 41.838 42.059 0.036 0.000 0.908 236 L HN 0.199 nan 8.230 nan 0.000 0.438 237 L N -0.577 120.677 121.223 0.052 0.000 2.591 237 L HA 0.026 4.215 4.340 -0.251 0.000 0.228 237 L C 0.791 177.699 176.870 0.062 0.000 1.133 237 L CA -0.360 54.524 54.840 0.074 0.000 0.880 237 L CB -0.200 41.902 42.059 0.072 0.000 1.033 237 L HN 0.101 nan 8.230 nan 0.000 0.450 238 E N 1.537 121.761 120.200 0.039 0.000 2.606 238 E HA -0.158 4.041 4.350 -0.251 0.000 0.248 238 E C 0.333 176.953 176.600 0.034 0.000 1.005 238 E CA 0.460 56.875 56.400 0.026 0.000 0.946 238 E CB -0.068 29.641 29.700 0.014 0.000 0.928 238 E HN 0.177 nan 8.360 nan 0.000 0.494 239 D N 3.485 123.903 120.400 0.030 0.000 3.070 239 D HA -0.245 4.244 4.640 -0.251 0.000 0.220 239 D C 0.558 176.906 176.300 0.081 0.000 1.176 239 D CA 0.622 54.646 54.000 0.040 0.000 0.924 239 D CB -0.284 40.523 40.800 0.013 0.000 1.124 239 D HN 0.520 nan 8.370 nan 0.000 0.411 240 R N -0.264 120.301 120.500 0.108 0.000 2.240 240 R HA 0.174 4.363 4.340 -0.251 0.000 0.203 240 R C 0.961 177.386 176.300 0.207 0.000 1.011 240 R CA 0.362 56.556 56.100 0.155 0.000 1.007 240 R CB 0.265 30.674 30.300 0.182 0.000 0.911 240 R HN 0.321 nan 8.270 nan 0.000 0.468 241 I N 2.392 123.068 120.570 0.177 0.000 2.405 241 I HA 0.056 4.075 4.170 -0.251 0.000 0.280 241 I C -0.306 175.918 176.117 0.179 0.000 1.027 241 I CA -0.896 60.480 61.300 0.126 0.000 1.161 241 I CB 1.397 39.423 38.000 0.043 0.000 1.300 241 I HN -0.054 nan 8.210 nan 0.000 0.463 242 D N 2.574 123.039 120.400 0.108 0.000 2.423 242 D HA 0.158 4.647 4.640 -0.251 0.000 0.255 242 D C 1.345 177.675 176.300 0.051 0.000 1.174 242 D CA -0.375 53.698 54.000 0.122 0.000 1.008 242 D CB 0.530 41.381 40.800 0.086 0.000 1.101 242 D HN 0.520 nan 8.370 nan 0.000 0.516 243 T N -2.470 112.138 114.554 0.091 0.000 2.746 243 T HA -0.229 3.970 4.350 -0.251 0.000 0.267 243 T C 1.250 175.920 174.700 -0.051 0.000 1.039 243 T CA 1.577 63.697 62.100 0.032 0.000 1.142 243 T CB -0.664 68.262 68.868 0.096 0.000 0.866 243 T HN 0.621 nan 8.240 nan 0.000 0.444 244 D N 1.203 121.590 120.400 -0.021 0.000 2.178 244 D HA -0.071 4.418 4.640 -0.251 0.000 0.202 244 D C 1.005 177.269 176.300 -0.059 0.000 0.974 244 D CA 0.747 54.725 54.000 -0.036 0.000 0.841 244 D CB -0.968 39.823 40.800 -0.015 0.000 0.953 244 D HN 0.329 nan 8.370 nan 0.000 0.478 248 A N 1.835 124.622 122.820 -0.055 0.000 1.877 248 A HA -0.045 4.124 4.320 -0.251 0.000 0.216 248 A C 1.918 179.535 177.584 0.055 0.000 1.186 248 A CA 1.423 53.453 52.037 -0.013 0.000 0.620 248 A CB -0.577 18.410 19.000 -0.022 0.000 0.822 248 A HN 0.272 nan 8.150 nan 0.000 0.443 249 L N -0.451 120.766 121.223 -0.010 0.000 2.056 249 L HA -0.197 3.993 4.340 -0.251 0.000 0.207 249 L C 2.341 179.245 176.870 0.056 0.000 1.078 249 L CA 1.250 56.092 54.840 0.003 0.000 0.749 249 L CB -0.770 41.220 42.059 -0.115 0.000 0.901 249 L HN 0.351 nan 8.230 nan 0.000 0.433 250 N N -0.233 118.484 118.700 0.028 0.000 2.104 250 N HA -0.261 4.328 4.740 -0.251 0.000 0.190 250 N C 1.739 177.326 175.510 0.129 0.000 1.024 250 N CA 1.439 54.534 53.050 0.074 0.000 0.853 250 N CB -0.547 37.955 38.487 0.026 0.000 1.008 250 N HN 0.356 nan 8.380 nan 0.000 0.424 251 Y N 1.880 122.170 120.300 -0.018 0.000 2.165 251 Y HA -0.225 4.174 4.550 -0.252 0.000 0.286 251 Y C 2.236 178.139 175.900 0.005 0.000 1.155 251 Y CA 1.758 59.839 58.100 -0.033 0.000 1.164 251 Y CB -0.241 38.184 38.460 -0.058 0.000 0.978 251 Y HN 0.157 nan 8.280 nan 0.000 0.513 252 Q N -1.469 118.418 119.800 0.145 0.000 2.170 252 Q HA -0.255 3.935 4.340 -0.251 0.000 0.203 252 Q C 1.877 177.883 176.000 0.009 0.000 0.976 252 Q CA 1.891 57.730 55.803 0.060 0.000 0.858 252 Q CB -0.396 28.419 28.738 0.129 0.000 0.907 252 Q HN 0.695 nan 8.270 nan 0.000 0.433 253 Y N 1.397 121.669 120.300 -0.046 0.000 2.176 253 Y HA -0.136 4.263 4.550 -0.251 0.000 0.291 253 Y C 1.738 177.596 175.900 -0.070 0.000 1.122 253 Y CA 1.442 59.524 58.100 -0.030 0.000 1.128 253 Y CB 0.219 38.702 38.460 0.039 0.000 1.005 253 Y HN 0.029 nan 8.280 nan 0.000 0.509 254 D N -0.986 119.429 120.400 0.025 0.000 2.213 254 D HA -0.073 4.416 4.640 -0.251 0.000 0.205 254 D C 2.023 178.196 176.300 -0.213 0.000 0.961 254 D CA 1.285 55.243 54.000 -0.070 0.000 0.853 254 D CB 0.318 41.115 40.800 -0.005 0.000 0.967 254 D HN 0.317 nan 8.370 nan 0.000 0.496 255 V N 0.809 120.505 119.914 -0.363 0.000 2.690 255 V HA -0.013 3.957 4.120 -0.251 0.000 0.240 255 V C 2.029 177.889 176.094 -0.389 0.000 1.078 255 V CA 0.657 62.691 62.300 -0.443 0.000 1.102 255 V CB -0.037 31.282 31.823 -0.840 0.000 0.800 255 V HN -0.010 nan 8.190 nan 0.000 0.479 256 E N 0.318 120.259 120.200 -0.433 0.000 2.358 256 E HA -0.058 4.142 4.350 -0.251 0.000 0.195 256 E C 0.140 176.632 176.600 -0.179 0.000 1.010 256 E CA 0.081 56.336 56.400 -0.242 0.000 0.856 256 E CB 0.140 29.748 29.700 -0.154 0.000 0.795 256 E HN 0.318 nan 8.360 nan 0.000 0.504 257 K N 0.643 120.905 120.400 -0.231 0.000 3.129 257 K HA -0.182 3.987 4.320 -0.251 0.000 0.273 257 K C -0.607 175.871 176.600 -0.202 0.000 1.123 257 K CA 0.838 56.970 56.287 -0.258 0.000 0.800 257 K CB -2.010 30.371 32.500 -0.198 0.000 1.238 257 K HN 0.206 nan 8.250 nan 0.000 0.492 258 K N 1.299 121.614 120.400 -0.141 0.000 2.202 258 K HA 0.145 4.314 4.320 -0.251 0.000 0.264 258 K C 0.217 176.801 176.600 -0.026 0.000 1.010 258 K CA -0.646 55.608 56.287 -0.056 0.000 0.940 258 K CB 0.633 33.136 32.500 0.005 0.000 0.983 258 K HN -0.003 nan 8.250 nan 0.000 0.475 259 D N 1.169 121.576 120.400 0.010 0.000 2.424 259 D HA -0.004 4.485 4.640 -0.251 0.000 0.244 259 D C 0.994 177.378 176.300 0.140 0.000 1.134 259 D CA 0.127 54.160 54.000 0.054 0.000 0.881 259 D CB 1.434 42.251 40.800 0.029 0.000 1.191 259 D HN 0.623 nan 8.370 nan 0.000 0.445 260 A N 3.911 126.861 122.820 0.216 0.000 1.908 260 A HA -0.244 3.926 4.320 -0.251 0.000 0.218 260 A C 2.085 179.735 177.584 0.111 0.000 1.181 260 A CA 1.424 53.577 52.037 0.193 0.000 0.627 260 A CB -0.286 18.799 19.000 0.142 0.000 0.818 260 A HN 0.595 nan 8.150 nan 0.000 0.445 261 R N -0.679 119.871 120.500 0.084 0.000 2.081 261 R HA -0.144 4.045 4.340 -0.251 0.000 0.235 261 R C 1.895 178.236 176.300 0.070 0.000 1.131 261 R CA 1.563 57.703 56.100 0.067 0.000 0.960 261 R CB -0.136 30.194 30.300 0.050 0.000 0.856 261 R HN 0.477 nan 8.270 nan 0.000 0.436 262 E N 0.403 120.644 120.200 0.068 0.000 2.107 262 E HA -0.140 4.059 4.350 -0.251 0.000 0.191 262 E C 2.020 178.669 176.600 0.082 0.000 0.982 262 E CA 0.893 57.331 56.400 0.064 0.000 0.809 262 E CB -0.100 29.630 29.700 0.050 0.000 0.756 262 E HN 0.446 nan 8.360 nan 0.000 0.459 263 I N 1.387 122.015 120.570 0.096 0.000 2.179 263 I HA -0.185 3.835 4.170 -0.251 0.000 0.242 263 I C 1.558 177.749 176.117 0.123 0.000 1.088 263 I CA 0.547 61.912 61.300 0.108 0.000 1.357 263 I CB -0.383 37.688 38.000 0.117 0.000 1.051 263 I HN -0.079 nan 8.210 nan 0.000 0.409 267 F N 3.764 123.727 119.950 0.023 0.000 2.134 267 F HA 0.132 4.509 4.527 -0.250 0.000 0.299 267 F C 1.739 177.549 175.800 0.018 0.000 1.097 267 F CA 1.586 59.597 58.000 0.018 0.000 1.264 267 F CB -0.345 38.666 39.000 0.018 0.000 1.001 267 F HN 0.149 nan 8.300 nan 0.000 0.479 268 L N 0.096 121.337 121.223 0.029 0.000 2.046 268 L HA -0.236 3.953 4.340 -0.251 0.000 0.208 268 L C 2.440 179.233 176.870 -0.128 0.000 1.077 268 L CA 1.621 56.422 54.840 -0.065 0.000 0.747 268 L CB -0.675 41.425 42.059 0.068 0.000 0.896 268 L HN 0.102 nan 8.230 nan 0.000 0.432 269 K N 0.076 120.432 120.400 -0.073 0.000 2.025 269 K HA -0.186 3.983 4.320 -0.251 0.000 0.207 269 K C 2.018 178.554 176.600 -0.106 0.000 1.049 269 K CA 1.447 57.695 56.287 -0.065 0.000 0.933 269 K CB -0.075 32.410 32.500 -0.024 0.000 0.714 269 K HN 0.273 nan 8.250 nan 0.000 0.438 270 E N 0.387 120.501 120.200 -0.144 0.000 2.110 270 E HA -0.157 4.042 4.350 -0.251 0.000 0.193 270 E C 1.815 178.285 176.600 -0.217 0.000 0.988 270 E CA 0.856 57.163 56.400 -0.155 0.000 0.804 270 E CB 0.186 29.806 29.700 -0.132 0.000 0.745 270 E HN 0.181 nan 8.360 nan 0.000 0.458 271 Q N -0.906 118.677 119.800 -0.361 0.000 2.403 271 Q HA 0.072 4.262 4.340 -0.251 0.000 0.203 271 Q C 1.102 176.990 176.000 -0.186 0.000 0.932 271 Q CA 0.782 56.383 55.803 -0.338 0.000 0.945 271 Q CB 1.163 29.544 28.738 -0.595 0.000 1.045 271 Q HN 0.419 nan 8.270 nan 0.000 0.511 272 G N 0.868 109.583 108.800 -0.143 0.000 2.148 272 G HA2 -0.288 3.521 3.960 -0.251 0.000 0.254 272 G HA3 -0.288 3.521 3.960 -0.251 0.000 0.254 272 G C 0.737 175.600 174.900 -0.062 0.000 0.981 272 G CA 0.520 45.571 45.100 -0.082 0.000 0.670 272 G HN 0.408 nan 8.290 nan 0.000 0.528 273 L N -0.220 120.958 121.223 -0.075 0.000 2.395 273 L HA 0.337 4.526 4.340 -0.251 0.000 0.218 273 L C 1.442 178.306 176.870 -0.010 0.000 1.130 273 L CA 1.226 56.047 54.840 -0.032 0.000 0.826 273 L CB 0.305 42.353 42.059 -0.018 0.000 0.941 273 L HN 0.554 nan 8.230 nan 0.000 0.451 274 V N -2.978 116.926 119.914 -0.017 0.000 2.789 274 V HA 0.426 4.395 4.120 -0.251 0.000 0.311 274 V C -0.387 175.701 176.094 -0.011 0.000 1.073 274 V CA -1.165 61.133 62.300 -0.002 0.000 0.921 274 V CB 1.786 33.616 31.823 0.012 0.000 1.009 274 V HN 0.160 nan 8.190 nan 0.000 0.426 275 K N 0.000 120.397 120.400 -0.005 0.000 2.780 275 K HA 0.000 4.169 4.320 -0.251 0.000 0.191 275 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 275 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543