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 3l3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFKRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 G N 1.720 110.502 108.800 -0.029 0.000 2.783 2 G HA2 0.537 4.469 3.960 -0.045 0.000 0.182 2 G HA3 0.537 4.469 3.960 -0.045 0.000 0.182 2 G C 0.471 175.328 174.900 -0.072 0.000 1.516 2 G CA 0.345 45.425 45.100 -0.033 0.000 1.079 2 G HN 1.278 nan 8.290 nan 0.000 0.573 3 S N -1.075 114.562 115.700 -0.105 0.000 2.584 3 S HA 0.394 4.837 4.470 -0.045 0.000 0.270 3 S C -0.315 174.140 174.600 -0.241 0.000 1.346 3 S CA -0.448 57.647 58.200 -0.174 0.000 1.018 3 S CB 1.279 64.366 63.200 -0.188 0.000 0.899 3 S HN 0.631 nan 8.310 nan 0.000 0.542 4 L N 2.243 123.326 121.223 -0.233 0.000 2.295 4 L HA 0.608 4.921 4.340 -0.045 0.000 0.285 4 L C -0.817 175.906 176.870 -0.244 0.000 1.035 4 L CA -0.138 54.571 54.840 -0.219 0.000 0.806 4 L CB 0.829 42.822 42.059 -0.109 0.000 1.214 4 L HN 0.835 nan 8.230 nan 0.000 0.426 5 N N 3.467 121.983 118.700 -0.307 0.000 2.331 5 N HA 0.433 5.146 4.740 -0.045 0.000 0.280 5 N C -1.636 173.892 175.510 0.030 0.000 1.155 5 N CA -0.455 52.432 53.050 -0.272 0.000 0.822 5 N CB 1.870 39.731 38.487 -1.044 0.000 1.619 5 N HN 0.493 nan 8.380 nan 0.000 0.476 6 C N 1.315 120.789 119.300 0.291 0.000 2.391 6 C HA 0.686 5.119 4.460 -0.045 0.000 0.339 6 C C 0.430 175.802 174.990 0.637 0.000 1.205 6 C CA -0.654 58.666 59.018 0.503 0.000 1.937 6 C CB 0.446 28.500 27.740 0.525 0.000 2.341 6 C HN 0.676 nan 8.230 nan 0.000 0.516 7 I N 2.296 123.281 120.570 0.693 0.000 2.619 7 I HA 0.801 4.944 4.170 -0.045 0.000 0.292 7 I C -1.299 175.075 176.117 0.428 0.000 1.100 7 I CA -0.205 61.453 61.300 0.598 0.000 1.043 7 I CB 1.491 39.851 38.000 0.600 0.000 1.239 7 I HN 0.520 nan 8.210 nan 0.000 0.420 8 V N 6.331 126.343 119.914 0.164 0.000 3.178 8 V HA 0.887 4.980 4.120 -0.045 0.000 0.302 8 V C -1.307 174.746 176.094 -0.068 0.000 1.262 8 V CA -0.204 62.063 62.300 -0.056 0.000 1.030 8 V CB 2.220 33.640 31.823 -0.672 0.000 1.074 8 V HN 0.884 nan 8.190 nan 0.000 0.438 9 A N 3.648 126.445 122.820 -0.039 0.000 2.331 9 A HA 0.911 5.204 4.320 -0.045 0.000 0.320 9 A C -1.169 176.410 177.584 -0.009 0.000 1.138 9 A CA -0.416 51.574 52.037 -0.078 0.000 0.790 9 A CB 1.708 20.662 19.000 -0.075 0.000 1.206 9 A HN 1.655 nan 8.150 nan 0.000 0.470 10 V N 2.745 122.555 119.914 -0.173 0.000 2.808 10 V HA 0.682 4.775 4.120 -0.045 0.000 0.308 10 V C 0.212 176.252 176.094 -0.091 0.000 1.099 10 V CA 0.094 62.375 62.300 -0.032 0.000 0.920 10 V CB 2.334 34.062 31.823 -0.159 0.000 1.014 10 V HN 1.454 nan 8.190 nan 0.000 0.425 11 S N 4.335 120.107 115.700 0.121 0.000 2.655 11 S HA 0.303 4.746 4.470 -0.045 0.000 0.265 11 S C 0.824 175.489 174.600 0.109 0.000 1.240 11 S CA -0.094 58.188 58.200 0.138 0.000 0.986 11 S CB 1.061 64.534 63.200 0.456 0.000 0.985 11 S HN 0.821 nan 8.310 nan 0.000 0.562 12 Q N 1.116 120.966 119.800 0.082 0.000 2.135 12 Q HA -0.141 4.172 4.340 -0.045 0.000 0.204 12 Q C 1.062 177.120 176.000 0.098 0.000 0.981 12 Q CA 1.500 57.336 55.803 0.056 0.000 0.856 12 Q CB -0.386 28.363 28.738 0.019 0.000 0.902 12 Q HN 0.858 nan 8.270 nan 0.000 0.425 13 N N -0.297 118.494 118.700 0.151 0.000 2.346 13 N HA -0.016 4.697 4.740 -0.045 0.000 0.225 13 N C -0.032 175.672 175.510 0.323 0.000 1.144 13 N CA 0.219 53.387 53.050 0.196 0.000 0.837 13 N CB 0.491 39.103 38.487 0.209 0.000 1.069 13 N HN 0.095 nan 8.380 nan 0.000 0.487 14 M N -1.817 117.954 119.600 0.284 0.000 2.939 14 M HA -0.113 4.340 4.480 -0.045 0.000 0.202 14 M C 0.386 176.950 176.300 0.442 0.000 0.592 14 M CA 0.533 56.042 55.300 0.348 0.000 0.749 14 M CB -2.299 30.504 32.600 0.339 0.000 2.692 14 M HN 0.370 nan 8.290 nan 0.000 0.382 15 G N 1.269 110.262 108.800 0.322 0.000 2.370 15 G HA2 0.547 4.480 3.960 -0.045 0.000 0.272 15 G HA3 0.547 4.480 3.960 -0.045 0.000 0.272 15 G C 1.048 176.003 174.900 0.092 0.000 1.208 15 G CA -0.080 45.024 45.100 0.007 0.000 0.856 15 G HN 0.735 nan 8.290 nan 0.000 0.500 16 I N 0.226 120.746 120.570 -0.082 0.000 4.403 16 I HA 0.531 4.674 4.170 -0.045 0.000 0.331 16 I C 0.608 176.581 176.117 -0.241 0.000 1.327 16 I CA -0.256 61.033 61.300 -0.018 0.000 1.175 16 I CB 0.956 39.035 38.000 0.132 0.000 1.165 16 I HN 0.518 nan 8.210 nan 0.000 0.413 17 G N 1.477 110.089 108.800 -0.314 0.000 2.720 17 G HA2 0.508 4.441 3.960 -0.045 0.000 0.295 17 G HA3 0.508 4.441 3.960 -0.045 0.000 0.295 17 G C -1.993 172.726 174.900 -0.301 0.000 1.437 17 G CA -0.650 44.262 45.100 -0.312 0.000 0.886 17 G HN 0.085 nan 8.290 nan 0.000 0.509 18 K N 1.183 121.426 120.400 -0.262 0.000 2.601 18 K HA 0.321 4.614 4.320 -0.045 0.000 0.249 18 K C -0.060 176.459 176.600 -0.135 0.000 0.966 18 K CA -0.700 55.478 56.287 -0.180 0.000 0.827 18 K CB 0.676 33.077 32.500 -0.165 0.000 1.178 18 K HN 0.483 nan 8.250 nan 0.000 0.437 19 N N 2.647 121.293 118.700 -0.091 0.000 2.725 19 N HA -0.202 4.511 4.740 -0.045 0.000 0.251 19 N C 0.353 175.820 175.510 -0.071 0.000 1.031 19 N CA 1.600 54.610 53.050 -0.066 0.000 0.720 19 N CB -1.075 37.380 38.487 -0.054 0.000 0.930 19 N HN 1.122 nan 8.380 nan 0.000 0.543 20 G N -0.900 107.854 108.800 -0.076 0.000 2.160 20 G HA2 -0.308 3.625 3.960 -0.045 0.000 0.251 20 G HA3 -0.308 3.625 3.960 -0.045 0.000 0.251 20 G C -0.269 174.575 174.900 -0.094 0.000 1.008 20 G CA 0.773 45.835 45.100 -0.063 0.000 0.724 20 G HN 0.744 nan 8.290 nan 0.000 0.514 21 D N -1.193 119.121 120.400 -0.144 0.000 2.559 21 D HA 0.620 5.233 4.640 -0.045 0.000 0.250 21 D C 0.633 176.744 176.300 -0.316 0.000 1.135 21 D CA -0.837 53.051 54.000 -0.187 0.000 0.955 21 D CB 0.939 41.644 40.800 -0.160 0.000 1.442 21 D HN 0.128 nan 8.370 nan 0.000 0.471 22 L N 2.049 123.013 121.223 -0.431 0.000 2.439 22 L HA 0.274 4.587 4.340 -0.045 0.000 0.269 22 L C -1.353 174.952 176.870 -0.941 0.000 1.179 22 L CA -1.358 52.976 54.840 -0.842 0.000 0.828 22 L CB 0.645 42.080 42.059 -1.041 0.000 1.106 22 L HN 0.409 nan 8.230 nan 0.000 0.467 23 P HA -0.078 nan 4.420 nan 0.000 0.223 23 P C -0.767 176.097 177.300 -0.727 0.000 1.151 23 P CA 0.823 63.501 63.100 -0.704 0.000 0.787 23 P CB 0.106 31.551 31.700 -0.425 0.000 0.788 24 W N -0.611 120.238 121.300 -0.752 0.000 2.655 24 W HA 0.665 5.295 4.660 -0.049 0.000 0.358 24 W C -2.565 173.682 176.519 -0.453 0.000 1.100 24 W CA -3.009 53.712 57.345 -1.040 0.000 1.195 24 W CB -1.210 27.476 29.460 -1.289 0.000 1.403 24 W HN -0.345 nan 8.180 nan 0.000 0.589 25 P HA 0.187 nan 4.420 nan 0.000 0.272 25 P C -2.338 175.016 177.300 0.090 0.000 1.240 25 P CA -1.321 61.786 63.100 0.011 0.000 0.791 25 P CB -0.241 31.494 31.700 0.059 0.000 0.978 26 P HA -0.011 nan 4.420 nan 0.000 0.257 26 P C -0.669 176.732 177.300 0.169 0.000 1.162 26 P CA 0.992 64.239 63.100 0.245 0.000 0.762 26 P CB -0.111 31.740 31.700 0.251 0.000 0.753 27 L N 4.717 125.969 121.223 0.048 0.000 2.277 27 L HA 0.353 4.666 4.340 -0.045 0.000 0.284 27 L C 1.524 178.451 176.870 0.096 0.000 1.028 27 L CA -0.866 53.966 54.840 -0.013 0.000 0.835 27 L CB 1.264 43.169 42.059 -0.256 0.000 1.215 27 L HN 0.259 nan 8.230 nan 0.000 0.425 28 R N 1.317 121.949 120.500 0.220 0.000 2.081 28 R HA -0.077 4.236 4.340 -0.045 0.000 0.235 28 R C 1.317 177.788 176.300 0.286 0.000 1.131 28 R CA 1.142 57.427 56.100 0.309 0.000 0.960 28 R CB -0.394 30.027 30.300 0.202 0.000 0.856 28 R HN 0.609 nan 8.270 nan 0.000 0.436 29 N N 0.942 119.786 118.700 0.240 0.000 2.331 29 N HA -0.116 4.597 4.740 -0.045 0.000 0.180 29 N C 1.600 177.320 175.510 0.350 0.000 1.019 29 N CA 0.538 53.756 53.050 0.279 0.000 0.881 29 N CB -0.017 38.631 38.487 0.268 0.000 0.972 29 N HN 0.255 nan 8.380 nan 0.000 0.435 30 E N 0.578 120.926 120.200 0.246 0.000 2.047 30 E HA -0.077 4.246 4.350 -0.045 0.000 0.191 30 E C 1.564 178.282 176.600 0.196 0.000 0.987 30 E CA 0.638 57.129 56.400 0.152 0.000 0.799 30 E CB -0.180 29.294 29.700 -0.377 0.000 0.752 30 E HN 0.186 nan 8.360 nan 0.000 0.449 31 F N 1.169 121.230 119.950 0.185 0.000 2.120 31 F HA -0.187 4.335 4.527 -0.010 0.000 0.300 31 F C 2.702 178.631 175.800 0.215 0.000 1.095 31 F CA 1.425 59.545 58.000 0.200 0.000 1.249 31 F CB -0.483 38.592 39.000 0.125 0.000 0.995 31 F HN -0.009 nan 8.300 nan 0.000 0.480 32 R N -1.390 119.331 120.500 0.367 0.000 2.081 32 R HA -0.223 4.090 4.340 -0.045 0.000 0.235 32 R C 2.183 178.583 176.300 0.167 0.000 1.131 32 R CA 1.733 57.967 56.100 0.224 0.000 0.960 32 R CB -0.845 29.567 30.300 0.188 0.000 0.856 32 R HN 0.379 nan 8.270 nan 0.000 0.436 33 Y N 0.430 120.791 120.300 0.100 0.000 2.097 33 Y HA -0.320 4.201 4.550 -0.048 0.000 0.282 33 Y C 2.066 177.943 175.900 -0.040 0.000 1.152 33 Y CA 1.807 59.892 58.100 -0.025 0.000 1.136 33 Y CB -0.420 38.006 38.460 -0.057 0.000 0.975 33 Y HN 0.042 nan 8.280 nan 0.000 0.498 34 F N 1.490 121.429 119.950 -0.018 0.000 2.091 34 F HA -0.249 4.247 4.527 -0.052 0.000 0.299 34 F C 2.405 178.041 175.800 -0.274 0.000 1.103 34 F CA 2.447 60.357 58.000 -0.151 0.000 1.228 34 F CB -0.668 38.363 39.000 0.052 0.000 0.984 34 F HN 0.069 nan 8.300 nan 0.000 0.477 35 K N 0.206 120.413 120.400 -0.321 0.000 2.025 35 K HA -0.222 4.071 4.320 -0.045 0.000 0.207 35 K C 2.521 178.859 176.600 -0.437 0.000 1.049 35 K CA 1.499 57.543 56.287 -0.404 0.000 0.933 35 K CB -0.363 32.065 32.500 -0.120 0.000 0.714 35 K HN 0.265 nan 8.250 nan 0.000 0.438 36 R N -0.174 120.121 120.500 -0.342 0.000 2.083 36 R HA -0.128 4.185 4.340 -0.045 0.000 0.237 36 R C 2.257 178.265 176.300 -0.486 0.000 1.137 36 R CA 1.943 57.847 56.100 -0.327 0.000 0.951 36 R CB -0.082 30.073 30.300 -0.242 0.000 0.851 36 R HN 0.230 nan 8.270 nan 0.000 0.434 37 M N 0.089 119.244 119.600 -0.740 0.000 2.132 37 M HA -0.086 4.367 4.480 -0.045 0.000 0.263 37 M C 2.374 177.923 176.300 -1.251 0.000 1.065 37 M CA 2.147 56.873 55.300 -0.958 0.000 1.122 37 M CB -1.142 30.701 32.600 -1.262 0.000 1.365 37 M HN 0.323 nan 8.290 nan 0.000 0.411 38 T N -3.145 110.577 114.554 -1.386 0.000 3.023 38 T HA -0.019 4.304 4.350 -0.045 0.000 0.266 38 T C 1.689 175.967 174.700 -0.702 0.000 1.093 38 T CA 1.551 62.761 62.100 -1.483 0.000 1.129 38 T CB -0.571 67.546 68.868 -1.253 0.000 0.899 38 T HN 0.266 nan 8.240 nan 0.000 0.491 39 T N 1.987 116.233 114.554 -0.512 0.000 2.976 39 T HA 0.065 4.388 4.350 -0.045 0.000 0.257 39 T C 0.843 175.442 174.700 -0.167 0.000 1.051 39 T CA 0.718 62.657 62.100 -0.269 0.000 1.141 39 T CB -0.428 68.303 68.868 -0.227 0.000 0.881 39 T HN 0.443 nan 8.240 nan 0.000 0.461 40 T N 3.290 117.733 114.554 -0.185 0.000 2.754 40 T HA 0.241 4.564 4.350 -0.045 0.000 0.282 40 T C 0.088 174.781 174.700 -0.012 0.000 0.923 40 T CA -0.110 61.935 62.100 -0.091 0.000 1.164 40 T CB 0.303 69.113 68.868 -0.096 0.000 0.873 40 T HN 0.139 nan 8.240 nan 0.000 0.537 41 S N 2.415 118.118 115.700 0.005 0.000 2.457 41 S HA 0.266 4.709 4.470 -0.045 0.000 0.289 41 S C 1.415 176.032 174.600 0.028 0.000 1.163 41 S CA -0.923 57.299 58.200 0.036 0.000 1.078 41 S CB 0.546 63.762 63.200 0.027 0.000 0.987 41 S HN 0.680 nan 8.310 nan 0.000 0.482 42 S N 3.416 119.142 115.700 0.043 0.000 2.515 42 S HA 0.072 4.515 4.470 -0.045 0.000 0.231 42 S C 0.391 175.006 174.600 0.025 0.000 0.987 42 S CA -0.056 58.165 58.200 0.036 0.000 0.936 42 S CB -0.239 62.992 63.200 0.051 0.000 0.766 42 S HN 0.526 nan 8.310 nan 0.000 0.528 43 V N 3.058 122.985 119.914 0.022 0.000 2.350 43 V HA 0.375 4.468 4.120 -0.045 0.000 0.285 43 V C -0.076 176.025 176.094 0.011 0.000 1.014 43 V CA -1.079 61.230 62.300 0.016 0.000 0.831 43 V CB 1.196 33.029 31.823 0.016 0.000 1.000 43 V HN 0.409 nan 8.190 nan 0.000 0.433 44 E N 4.282 124.486 120.200 0.007 0.000 2.442 44 E HA 0.336 4.659 4.350 -0.045 0.000 0.262 44 E C 1.180 177.782 176.600 0.003 0.000 1.004 44 E CA 0.967 57.370 56.400 0.004 0.000 0.928 44 E CB 0.560 30.261 29.700 0.003 0.000 0.937 44 E HN 1.187 nan 8.360 nan 0.000 0.446 45 G N 2.782 111.583 108.800 0.001 0.000 2.155 45 G HA2 -0.306 3.627 3.960 -0.045 0.000 0.257 45 G HA3 -0.306 3.627 3.960 -0.045 0.000 0.257 45 G C -0.122 174.779 174.900 0.002 0.000 0.983 45 G CA 0.656 45.757 45.100 0.000 0.000 0.676 45 G HN 0.567 nan 8.290 nan 0.000 0.528 46 K N -0.390 120.012 120.400 0.004 0.000 2.395 46 K HA 0.602 4.895 4.320 -0.045 0.000 0.247 46 K C -0.118 176.489 176.600 0.011 0.000 0.973 46 K CA -0.808 55.484 56.287 0.007 0.000 0.828 46 K CB 1.637 34.143 32.500 0.009 0.000 1.272 46 K HN 0.225 nan 8.250 nan 0.000 0.439 47 Q N 0.999 120.808 119.800 0.016 0.000 2.351 47 Q HA 0.349 4.662 4.340 -0.045 0.000 0.273 47 Q C -0.715 175.313 176.000 0.046 0.000 1.077 47 Q CA -1.199 54.619 55.803 0.024 0.000 0.843 47 Q CB 1.513 30.265 28.738 0.023 0.000 1.367 47 Q HN 0.426 nan 8.270 nan 0.000 0.449 48 N N 1.097 119.838 118.700 0.069 0.000 2.513 48 N HA 0.261 4.974 4.740 -0.045 0.000 0.274 48 N C -0.793 174.795 175.510 0.130 0.000 1.189 48 N CA -0.336 52.791 53.050 0.128 0.000 0.975 48 N CB 0.604 39.228 38.487 0.228 0.000 1.157 48 N HN 0.391 nan 8.380 nan 0.000 0.465 49 L N 1.667 122.973 121.223 0.137 0.000 2.307 49 L HA 0.468 4.781 4.340 -0.045 0.000 0.282 49 L C -0.620 176.363 176.870 0.188 0.000 1.051 49 L CA -0.775 54.146 54.840 0.134 0.000 0.804 49 L CB 1.204 43.303 42.059 0.068 0.000 1.197 49 L HN 0.343 nan 8.230 nan 0.000 0.431 50 V N 3.547 123.575 119.914 0.190 0.000 2.435 50 V HA 0.615 4.708 4.120 -0.045 0.000 0.290 50 V C -0.098 176.102 176.094 0.178 0.000 1.030 50 V CA -0.601 61.827 62.300 0.213 0.000 0.881 50 V CB 1.175 33.118 31.823 0.199 0.000 0.983 50 V HN 0.694 nan 8.190 nan 0.000 0.445 51 I N 6.479 127.146 120.570 0.163 0.000 2.441 51 I HA 0.707 4.850 4.170 -0.045 0.000 0.295 51 I C -0.064 176.113 176.117 0.099 0.000 0.994 51 I CA -0.559 60.804 61.300 0.105 0.000 1.144 51 I CB 1.897 39.933 38.000 0.060 0.000 1.314 51 I HN 0.882 nan 8.210 nan 0.000 0.445 52 M N 4.028 123.675 119.600 0.077 0.000 2.465 52 M HA 0.619 5.072 4.480 -0.045 0.000 0.284 52 M C -0.513 175.813 176.300 0.044 0.000 1.212 52 M CA -0.665 54.672 55.300 0.061 0.000 0.910 52 M CB 1.781 34.460 32.600 0.132 0.000 1.725 52 M HN 0.522 nan 8.290 nan 0.000 0.477 53 G N 1.665 110.477 108.800 0.019 0.000 2.690 53 G HA2 0.124 4.057 3.960 -0.045 0.000 0.239 53 G HA3 0.124 4.057 3.960 -0.045 0.000 0.239 53 G C 0.278 175.240 174.900 0.103 0.000 1.233 53 G CA -0.184 44.941 45.100 0.042 0.000 0.847 53 G HN 1.045 nan 8.290 nan 0.000 0.588 54 K N 0.124 120.598 120.400 0.123 0.000 2.032 54 K HA -0.123 4.170 4.320 -0.045 0.000 0.209 54 K C 2.438 179.241 176.600 0.338 0.000 1.048 54 K CA 1.613 58.037 56.287 0.228 0.000 0.927 54 K CB -0.168 32.468 32.500 0.227 0.000 0.712 54 K HN 0.480 nan 8.250 nan 0.000 0.441 55 K N -0.325 120.211 120.400 0.227 0.000 2.032 55 K HA -0.126 4.167 4.320 -0.045 0.000 0.209 55 K C 2.096 178.797 176.600 0.167 0.000 1.048 55 K CA 2.023 58.430 56.287 0.201 0.000 0.927 55 K CB -0.167 32.396 32.500 0.106 0.000 0.712 55 K HN 0.237 nan 8.250 nan 0.000 0.441 56 T N 0.759 115.384 114.554 0.118 0.000 2.684 56 T HA -0.214 4.109 4.350 -0.045 0.000 0.267 56 T C 1.210 175.952 174.700 0.070 0.000 1.036 56 T CA 1.281 63.424 62.100 0.072 0.000 1.148 56 T CB -0.354 68.544 68.868 0.051 0.000 0.863 56 T HN 0.460 nan 8.240 nan 0.000 0.436 57 W N 1.424 122.679 121.300 -0.074 0.000 2.301 57 W HA -0.236 4.406 4.660 -0.030 0.000 0.325 57 W C 1.627 177.988 176.519 -0.264 0.000 1.250 57 W CA 1.275 58.489 57.345 -0.219 0.000 1.261 57 W CB -0.787 28.446 29.460 -0.379 0.000 1.157 57 W HN 0.299 nan 8.180 nan 0.000 0.473 58 F N 1.813 121.788 119.950 0.042 0.000 2.451 58 F HA -0.207 4.292 4.527 -0.047 0.000 0.299 58 F C 2.862 178.586 175.800 -0.126 0.000 1.101 58 F CA 1.669 59.625 58.000 -0.074 0.000 1.436 58 F CB -0.814 38.220 39.000 0.057 0.000 1.074 58 F HN -0.109 nan 8.300 nan 0.000 0.553 59 S N 0.048 115.759 115.700 0.018 0.000 2.481 59 S HA -0.027 4.416 4.470 -0.045 0.000 0.231 59 S C 0.686 175.217 174.600 -0.115 0.000 0.996 59 S CA 0.195 58.372 58.200 -0.038 0.000 0.942 59 S CB -0.839 62.340 63.200 -0.035 0.000 0.768 59 S HN 0.245 nan 8.310 nan 0.000 0.520 60 I N 2.957 123.396 120.570 -0.218 0.000 2.395 60 I HA 0.320 4.463 4.170 -0.045 0.000 0.289 60 I C -2.418 173.536 176.117 -0.273 0.000 1.023 60 I CA -2.699 58.444 61.300 -0.262 0.000 1.350 60 I CB 0.864 38.638 38.000 -0.378 0.000 1.409 60 I HN -0.026 nan 8.210 nan 0.000 0.507 61 P HA -0.054 nan 4.420 nan 0.000 0.265 61 P C 0.640 177.813 177.300 -0.212 0.000 1.187 61 P CA 0.131 63.126 63.100 -0.176 0.000 0.766 61 P CB 0.554 32.158 31.700 -0.160 0.000 0.820 62 E N 3.371 123.470 120.200 -0.167 0.000 2.187 62 E HA -0.304 4.019 4.350 -0.045 0.000 0.199 62 E C 1.514 178.027 176.600 -0.145 0.000 1.004 62 E CA 1.682 57.986 56.400 -0.160 0.000 0.813 62 E CB 0.043 29.698 29.700 -0.075 0.000 0.736 62 E HN 0.465 nan 8.360 nan 0.000 0.468 63 K N -0.394 119.933 120.400 -0.122 0.000 2.288 63 K HA -0.050 4.243 4.320 -0.045 0.000 0.201 63 K C 1.297 177.825 176.600 -0.120 0.000 1.048 63 K CA 1.268 57.494 56.287 -0.102 0.000 0.956 63 K CB 0.121 32.569 32.500 -0.086 0.000 0.746 63 K HN -0.000 nan 8.250 nan 0.000 0.461 64 N N 0.678 119.280 118.700 -0.163 0.000 2.280 64 N HA 0.042 4.755 4.740 -0.045 0.000 0.192 64 N C -0.427 174.962 175.510 -0.202 0.000 1.109 64 N CA 0.134 53.086 53.050 -0.163 0.000 0.855 64 N CB 0.489 38.870 38.487 -0.177 0.000 0.974 64 N HN 0.159 nan 8.380 nan 0.000 0.482 65 R N 1.644 121.980 120.500 -0.274 0.000 2.387 65 R HA 0.330 4.643 4.340 -0.045 0.000 0.314 65 R C -2.247 173.958 176.300 -0.159 0.000 0.958 65 R CA -1.497 54.349 56.100 -0.423 0.000 0.846 65 R CB 1.634 31.496 30.300 -0.731 0.000 1.147 65 R HN -0.004 nan 8.270 nan 0.000 0.447 66 P HA 0.004 nan 4.420 nan 0.000 0.272 66 P C -0.445 176.859 177.300 0.005 0.000 1.230 66 P CA -0.214 62.930 63.100 0.074 0.000 0.788 66 P CB 0.749 32.500 31.700 0.085 0.000 0.949 67 L N 1.679 122.928 121.223 0.043 0.000 2.597 67 L HA 0.007 4.320 4.340 -0.045 0.000 0.271 67 L C 1.519 178.412 176.870 0.038 0.000 1.157 67 L CA 0.079 54.934 54.840 0.025 0.000 0.928 67 L CB -0.539 41.551 42.059 0.050 0.000 1.216 67 L HN 0.438 nan 8.230 nan 0.000 0.481 68 K N 2.382 122.785 120.400 0.006 0.000 2.237 68 K HA 0.433 4.726 4.320 -0.045 0.000 0.270 68 K C 0.921 177.523 176.600 0.004 0.000 1.015 68 K CA 0.071 56.373 56.287 0.023 0.000 0.949 68 K CB 0.927 33.429 32.500 0.003 0.000 0.976 68 K HN 0.677 nan 8.250 nan 0.000 0.472 69 G N 1.379 110.192 108.800 0.022 0.000 2.176 69 G HA2 -0.286 3.647 3.960 -0.045 0.000 0.253 69 G HA3 -0.286 3.647 3.960 -0.045 0.000 0.253 69 G C -0.252 174.653 174.900 0.009 0.000 0.979 69 G CA 0.330 45.429 45.100 -0.002 0.000 0.641 69 G HN 0.661 nan 8.290 nan 0.000 0.530 70 R N -0.863 119.666 120.500 0.049 0.000 2.795 70 R HA 0.700 5.013 4.340 -0.045 0.000 0.275 70 R C -0.188 176.215 176.300 0.173 0.000 0.981 70 R CA -0.996 55.150 56.100 0.077 0.000 0.917 70 R CB 1.563 31.891 30.300 0.046 0.000 1.202 70 R HN 0.164 nan 8.270 nan 0.000 0.469 71 I N 1.704 122.382 120.570 0.180 0.000 2.441 71 I HA 0.127 4.270 4.170 -0.045 0.000 0.287 71 I C -0.038 176.304 176.117 0.374 0.000 1.049 71 I CA 0.075 61.555 61.300 0.300 0.000 1.381 71 I CB 0.645 38.771 38.000 0.210 0.000 1.409 71 I HN 0.351 nan 8.210 nan 0.000 0.523 72 N N 7.715 126.737 118.700 0.536 0.000 2.446 72 N HA 0.429 5.142 4.740 -0.045 0.000 0.265 72 N C -1.201 174.393 175.510 0.140 0.000 0.975 72 N CA -0.523 52.669 53.050 0.236 0.000 0.928 72 N CB 2.258 40.805 38.487 0.100 0.000 1.160 72 N HN 0.408 nan 8.380 nan 0.000 0.495 73 L N 3.331 124.632 121.223 0.129 0.000 2.333 73 L HA 0.530 4.843 4.340 -0.045 0.000 0.280 73 L C -1.049 175.814 176.870 -0.011 0.000 1.004 73 L CA -0.695 54.197 54.840 0.087 0.000 0.820 73 L CB 1.479 43.602 42.059 0.108 0.000 1.247 73 L HN 0.118 nan 8.230 nan 0.000 0.416 74 V N 5.695 125.541 119.914 -0.114 0.000 2.547 74 V HA 0.419 4.512 4.120 -0.045 0.000 0.299 74 V C 0.005 176.062 176.094 -0.062 0.000 1.040 74 V CA -0.614 61.607 62.300 -0.132 0.000 0.913 74 V CB 1.809 33.426 31.823 -0.344 0.000 0.992 74 V HN 0.598 nan 8.190 nan 0.000 0.449 75 L N 3.694 124.903 121.223 -0.023 0.000 2.282 75 L HA 0.744 5.057 4.340 -0.045 0.000 0.288 75 L C -0.004 176.869 176.870 0.005 0.000 1.033 75 L CA 0.162 54.998 54.840 -0.007 0.000 0.807 75 L CB 1.568 43.627 42.059 0.000 0.000 1.209 75 L HN 0.771 nan 8.230 nan 0.000 0.423 76 S N 2.349 118.052 115.700 0.005 0.000 2.579 76 S HA 0.375 4.818 4.470 -0.045 0.000 0.290 76 S C -0.050 174.557 174.600 0.012 0.000 1.123 76 S CA -0.735 57.475 58.200 0.018 0.000 0.894 76 S CB 1.407 64.623 63.200 0.027 0.000 1.095 76 S HN 0.723 nan 8.310 nan 0.000 0.450 77 R N 1.988 122.497 120.500 0.016 0.000 2.290 77 R HA 0.251 4.564 4.340 -0.045 0.000 0.197 77 R C 1.338 177.645 176.300 0.013 0.000 0.913 77 R CA 0.252 56.359 56.100 0.013 0.000 1.040 77 R CB 0.225 30.533 30.300 0.013 0.000 0.992 77 R HN 0.646 nan 8.270 nan 0.000 0.500 78 E N 0.908 121.119 120.200 0.018 0.000 2.086 78 E HA 0.036 4.359 4.350 -0.045 0.000 0.190 78 E C 0.242 176.851 176.600 0.016 0.000 0.975 78 E CA 0.327 56.737 56.400 0.016 0.000 0.813 78 E CB 0.215 29.926 29.700 0.018 0.000 0.768 78 E HN 0.151 nan 8.360 nan 0.000 0.457 79 L N 1.872 123.108 121.223 0.021 0.000 2.456 79 L HA 0.032 4.345 4.340 -0.045 0.000 0.272 79 L C 1.274 178.147 176.870 0.004 0.000 1.189 79 L CA 0.038 54.889 54.840 0.018 0.000 0.846 79 L CB 0.446 42.517 42.059 0.020 0.000 1.111 79 L HN -0.016 nan 8.230 nan 0.000 0.475 80 K N 1.977 122.377 120.400 0.001 0.000 2.353 80 K HA 0.139 4.432 4.320 -0.045 0.000 0.195 80 K C -0.086 176.508 176.600 -0.010 0.000 1.031 80 K CA 0.254 56.539 56.287 -0.002 0.000 1.079 80 K CB 0.631 33.131 32.500 -0.000 0.000 0.857 80 K HN 0.755 nan 8.250 nan 0.000 0.535 81 E N 0.039 120.227 120.200 -0.020 0.000 2.407 81 E HA 0.353 4.676 4.350 -0.045 0.000 0.279 81 E C -3.120 173.435 176.600 -0.074 0.000 1.012 81 E CA -2.239 54.138 56.400 -0.039 0.000 0.800 81 E CB 1.309 30.988 29.700 -0.034 0.000 1.276 81 E HN -0.311 nan 8.360 nan 0.000 0.452 82 P HA 0.133 nan 4.420 nan 0.000 0.266 82 P C -2.412 174.750 177.300 -0.231 0.000 1.195 82 P CA -0.567 62.398 63.100 -0.224 0.000 0.768 82 P CB -0.269 31.274 31.700 -0.261 0.000 0.838 83 P HA -0.043 nan 4.420 nan 0.000 0.267 83 P C -0.264 176.946 177.300 -0.151 0.000 1.201 83 P CA -0.005 62.964 63.100 -0.220 0.000 0.775 83 P CB 0.219 31.579 31.700 -0.566 0.000 0.854 84 Q N 1.473 121.301 119.800 0.046 0.000 2.320 84 Q HA 0.060 4.373 4.340 -0.045 0.000 0.311 84 Q C 1.096 177.179 176.000 0.138 0.000 1.083 84 Q CA 1.318 57.166 55.803 0.075 0.000 1.001 84 Q CB -0.806 28.005 28.738 0.123 0.000 1.074 84 Q HN 0.820 nan 8.270 nan 0.000 0.379 85 G N 2.105 110.937 108.800 0.053 0.000 2.241 85 G HA2 -0.304 3.629 3.960 -0.045 0.000 0.244 85 G HA3 -0.304 3.629 3.960 -0.045 0.000 0.244 85 G C 0.138 175.002 174.900 -0.060 0.000 0.998 85 G CA 0.042 45.199 45.100 0.095 0.000 0.621 85 G HN 1.032 nan 8.290 nan 0.000 0.519 86 A N -0.301 122.294 122.820 -0.376 0.000 2.304 86 A HA 0.719 5.012 4.320 -0.045 0.000 0.271 86 A C 1.034 178.272 177.584 -0.575 0.000 1.091 86 A CA 0.487 52.038 52.037 -0.810 0.000 0.812 86 A CB 0.342 18.544 19.000 -1.330 0.000 1.056 86 A HN 0.364 nan 8.150 nan 0.000 0.489 87 H N -0.192 118.698 119.070 -0.300 0.000 2.476 87 H HA 0.298 4.826 4.556 -0.045 0.000 0.292 87 H C -0.658 174.223 175.328 -0.745 0.000 1.019 87 H CA 0.750 56.528 56.048 -0.450 0.000 1.330 87 H CB 0.179 29.763 29.762 -0.297 0.000 1.451 87 H HN 0.542 nan 8.280 nan 0.000 0.535 88 F N -0.230 119.689 119.950 -0.051 0.000 2.626 88 F HA 0.462 4.962 4.527 -0.045 0.000 0.311 88 F C -0.605 175.117 175.800 -0.130 0.000 1.088 88 F CA -0.810 57.154 58.000 -0.061 0.000 0.949 88 F CB 2.673 41.663 39.000 -0.018 0.000 1.322 88 F HN -0.220 nan 8.300 nan 0.000 0.461 89 L N 1.797 123.087 121.223 0.112 0.000 2.381 89 L HA 0.690 5.002 4.340 -0.045 0.000 0.274 89 L C -1.165 175.727 176.870 0.036 0.000 0.988 89 L CA -0.057 54.789 54.840 0.009 0.000 0.824 89 L CB 1.718 43.760 42.059 -0.029 0.000 1.263 89 L HN 0.682 nan 8.230 nan 0.000 0.410 90 S N 3.128 118.834 115.700 0.010 0.000 2.600 90 S HA 0.523 4.966 4.470 -0.045 0.000 0.300 90 S C 0.409 175.007 174.600 -0.002 0.000 1.087 90 S CA -0.793 57.409 58.200 0.003 0.000 0.965 90 S CB 2.271 65.465 63.200 -0.009 0.000 1.089 90 S HN 0.657 nan 8.310 nan 0.000 0.496 91 R N 0.776 121.276 120.500 -0.001 0.000 2.317 91 R HA 0.228 4.541 4.340 -0.045 0.000 0.208 91 R C 0.162 176.463 176.300 0.001 0.000 0.914 91 R CA 0.149 56.250 56.100 0.001 0.000 1.060 91 R CB 0.134 30.436 30.300 0.004 0.000 1.015 91 R HN 0.693 nan 8.270 nan 0.000 0.498 92 S N -1.735 113.962 115.700 -0.005 0.000 2.595 92 S HA 0.092 4.535 4.470 -0.045 0.000 0.270 92 S C 0.081 174.670 174.600 -0.019 0.000 1.145 92 S CA -0.935 57.261 58.200 -0.007 0.000 0.825 92 S CB 0.865 64.063 63.200 -0.002 0.000 1.107 92 S HN -0.013 nan 8.310 nan 0.000 0.461 93 L N 1.330 122.538 121.223 -0.025 0.000 2.046 93 L HA 0.043 4.356 4.340 -0.045 0.000 0.208 93 L C 1.843 178.668 176.870 -0.074 0.000 1.077 93 L CA 2.271 57.081 54.840 -0.049 0.000 0.747 93 L CB -0.938 41.088 42.059 -0.054 0.000 0.896 93 L HN 0.845 nan 8.230 nan 0.000 0.432 94 D N -0.303 120.054 120.400 -0.071 0.000 2.097 94 D HA -0.187 4.426 4.640 -0.045 0.000 0.195 94 D C 1.782 178.050 176.300 -0.053 0.000 0.989 94 D CA 1.497 55.452 54.000 -0.075 0.000 0.827 94 D CB -0.248 40.535 40.800 -0.029 0.000 0.966 94 D HN 0.381 nan 8.370 nan 0.000 0.456 95 D N 0.685 121.064 120.400 -0.036 0.000 2.116 95 D HA -0.151 4.462 4.640 -0.045 0.000 0.193 95 D C 2.009 178.279 176.300 -0.050 0.000 0.998 95 D CA 1.539 55.519 54.000 -0.034 0.000 0.836 95 D CB -0.439 40.348 40.800 -0.021 0.000 0.951 95 D HN 0.157 nan 8.370 nan 0.000 0.449 96 A N 0.718 123.507 122.820 -0.052 0.000 1.851 96 A HA -0.176 4.117 4.320 -0.045 0.000 0.216 96 A C 2.428 179.962 177.584 -0.083 0.000 1.195 96 A CA 1.322 53.319 52.037 -0.066 0.000 0.622 96 A CB -0.974 17.997 19.000 -0.048 0.000 0.831 96 A HN 0.243 nan 8.150 nan 0.000 0.444 97 L N -1.185 119.990 121.223 -0.079 0.000 2.042 97 L HA -0.240 4.073 4.340 -0.045 0.000 0.210 97 L C 2.631 179.456 176.870 -0.075 0.000 1.076 97 L CA 1.976 56.767 54.840 -0.083 0.000 0.749 97 L CB -0.534 41.467 42.059 -0.097 0.000 0.893 97 L HN 0.344 nan 8.230 nan 0.000 0.432 98 K N 0.167 120.528 120.400 -0.066 0.000 2.074 98 K HA -0.183 4.110 4.320 -0.045 0.000 0.209 98 K C 2.092 178.650 176.600 -0.071 0.000 1.048 98 K CA 1.232 57.486 56.287 -0.055 0.000 0.926 98 K CB -0.202 32.273 32.500 -0.041 0.000 0.713 98 K HN 0.190 nan 8.250 nan 0.000 0.444 99 L N 0.868 122.033 121.223 -0.096 0.000 2.131 99 L HA -0.181 4.132 4.340 -0.045 0.000 0.210 99 L C 2.070 178.838 176.870 -0.169 0.000 1.092 99 L CA 1.880 56.635 54.840 -0.141 0.000 0.759 99 L CB -0.713 41.227 42.059 -0.197 0.000 0.903 99 L HN 0.481 nan 8.230 nan 0.000 0.435 100 T N -4.314 110.150 114.554 -0.149 0.000 3.007 100 T HA -0.097 4.226 4.350 -0.045 0.000 0.270 100 T C 1.392 176.036 174.700 -0.094 0.000 1.107 100 T CA 0.572 62.591 62.100 -0.135 0.000 1.118 100 T CB -0.110 68.695 68.868 -0.105 0.000 0.889 100 T HN 0.254 nan 8.240 nan 0.000 0.506 101 E N 0.746 120.900 120.200 -0.077 0.000 2.479 101 E HA 0.148 4.471 4.350 -0.045 0.000 0.193 101 E C 0.458 177.029 176.600 -0.049 0.000 1.049 101 E CA 0.107 56.475 56.400 -0.053 0.000 0.870 101 E CB 0.078 29.755 29.700 -0.039 0.000 0.944 101 E HN 0.588 nan 8.360 nan 0.000 0.492 102 Q N 0.539 120.300 119.800 -0.065 0.000 2.368 102 Q HA 0.119 4.432 4.340 -0.045 0.000 0.237 102 Q C -1.508 174.467 176.000 -0.043 0.000 0.987 102 Q CA -1.905 53.867 55.803 -0.052 0.000 0.896 102 Q CB -0.022 28.678 28.738 -0.062 0.000 1.241 102 Q HN -0.157 nan 8.270 nan 0.000 0.485 103 P HA -0.296 nan 4.420 nan 0.000 0.221 103 P C 0.756 178.047 177.300 -0.013 0.000 1.160 103 P CA 2.186 65.278 63.100 -0.014 0.000 0.933 103 P CB 0.130 31.827 31.700 -0.005 0.000 0.793 104 E N -1.242 118.952 120.200 -0.011 0.000 2.209 104 E HA -0.127 4.196 4.350 -0.045 0.000 0.196 104 E C 1.861 178.449 176.600 -0.020 0.000 0.993 104 E CA 0.983 57.387 56.400 0.007 0.000 0.819 104 E CB -0.603 29.127 29.700 0.050 0.000 0.745 104 E HN 0.303 nan 8.360 nan 0.000 0.477 105 L N -0.519 120.661 121.223 -0.072 0.000 2.766 105 L HA 0.296 4.609 4.340 -0.045 0.000 0.241 105 L C 2.365 179.195 176.870 -0.067 0.000 1.080 105 L CA 0.385 55.167 54.840 -0.098 0.000 0.909 105 L CB 0.012 41.940 42.059 -0.219 0.000 1.277 105 L HN 0.121 nan 8.230 nan 0.000 0.510 106 A N 2.144 124.930 122.820 -0.056 0.000 1.929 106 A HA -0.292 4.001 4.320 -0.045 0.000 0.221 106 A C 1.786 179.354 177.584 -0.027 0.000 1.211 106 A CA 2.640 54.654 52.037 -0.039 0.000 0.657 106 A CB -0.746 18.236 19.000 -0.030 0.000 0.827 106 A HN 0.684 nan 8.150 nan 0.000 0.462 107 N N -1.196 117.492 118.700 -0.020 0.000 2.373 107 N HA 0.014 4.727 4.740 -0.045 0.000 0.181 107 N C 1.126 176.631 175.510 -0.008 0.000 1.082 107 N CA 1.077 54.120 53.050 -0.011 0.000 0.885 107 N CB -0.074 38.409 38.487 -0.007 0.000 0.977 107 N HN 0.604 nan 8.380 nan 0.000 0.462 108 K N -0.004 120.389 120.400 -0.012 0.000 2.335 108 K HA 0.235 4.528 4.320 -0.045 0.000 0.195 108 K C -0.124 176.474 176.600 -0.002 0.000 1.058 108 K CA 0.066 56.350 56.287 -0.005 0.000 0.988 108 K CB 1.023 33.524 32.500 0.001 0.000 0.880 108 K HN -0.073 nan 8.250 nan 0.000 0.513 109 V N 2.690 122.597 119.914 -0.012 0.000 2.432 109 V HA -0.009 4.084 4.120 -0.045 0.000 0.271 109 V C 0.481 176.574 176.094 -0.003 0.000 1.046 109 V CA -0.089 62.207 62.300 -0.007 0.000 0.945 109 V CB 1.182 32.989 31.823 -0.027 0.000 0.992 109 V HN 0.163 nan 8.190 nan 0.000 0.471 110 D N 4.145 124.552 120.400 0.013 0.000 2.099 110 D HA 0.144 4.757 4.640 -0.045 0.000 0.278 110 D C 0.759 177.058 176.300 -0.002 0.000 1.140 110 D CA 0.669 54.676 54.000 0.013 0.000 0.894 110 D CB 0.180 40.998 40.800 0.029 0.000 0.945 110 D HN 0.431 nan 8.370 nan 0.000 0.338 111 M N 0.501 120.110 119.600 0.016 0.000 2.288 111 M HA 0.264 4.717 4.480 -0.045 0.000 0.334 111 M C -0.444 175.794 176.300 -0.104 0.000 1.150 111 M CA -0.762 54.489 55.300 -0.081 0.000 1.118 111 M CB 2.255 34.814 32.600 -0.068 0.000 1.501 111 M HN 0.033 nan 8.290 nan 0.000 0.462 112 V N 2.535 122.305 119.914 -0.240 0.000 2.459 112 V HA 0.499 4.592 4.120 -0.045 0.000 0.295 112 V C -2.112 173.770 176.094 -0.354 0.000 1.029 112 V CA -0.367 61.836 62.300 -0.162 0.000 0.874 112 V CB 1.078 32.855 31.823 -0.076 0.000 0.985 112 V HN 0.851 nan 8.190 nan 0.000 0.438 113 W N 6.146 127.452 121.300 0.011 0.000 2.336 113 W HA 0.618 5.255 4.660 -0.039 0.000 0.315 113 W C -0.105 176.468 176.519 0.091 0.000 1.016 113 W CA -0.651 56.719 57.345 0.042 0.000 1.318 113 W CB 1.382 30.837 29.460 -0.010 0.000 1.247 113 W HN 0.454 nan 8.180 nan 0.000 0.414 114 I N 4.651 125.393 120.570 0.287 0.000 2.436 114 I HA -0.004 4.139 4.170 -0.045 0.000 0.289 114 I C 1.154 177.487 176.117 0.361 0.000 1.083 114 I CA 0.043 61.490 61.300 0.244 0.000 1.372 114 I CB 0.496 38.607 38.000 0.186 0.000 1.408 114 I HN 0.429 nan 8.210 nan 0.000 0.516 115 V N 2.867 122.929 119.914 0.245 0.000 3.380 115 V HA 0.739 4.832 4.120 -0.045 0.000 0.307 115 V C 0.486 176.620 176.094 0.067 0.000 1.434 115 V CA 0.272 62.767 62.300 0.327 0.000 1.075 115 V CB -0.321 31.768 31.823 0.443 0.000 0.954 115 V HN 0.981 nan 8.190 nan 0.000 0.444 116 G N -1.243 107.346 108.800 -0.352 0.000 2.339 116 G HA2 0.463 4.396 3.960 -0.045 0.000 0.381 116 G HA3 0.463 4.396 3.960 -0.045 0.000 0.381 116 G C -0.205 174.496 174.900 -0.333 0.000 1.400 116 G CA -0.064 44.693 45.100 -0.570 0.000 1.002 116 G HN 0.913 nan 8.290 nan 0.000 0.633 117 G N -0.878 107.788 108.800 -0.223 0.000 3.134 117 G HA2 0.582 4.515 3.960 -0.045 0.000 0.158 117 G HA3 0.582 4.515 3.960 -0.045 0.000 0.158 117 G C 1.544 176.411 174.900 -0.056 0.000 1.334 117 G CA 1.214 46.232 45.100 -0.136 0.000 1.001 117 G HN 1.373 nan 8.290 nan 0.000 0.600 118 S N 0.459 116.249 115.700 0.150 0.000 2.359 118 S HA -0.210 4.233 4.470 -0.045 0.000 0.223 118 S C 2.746 177.424 174.600 0.130 0.000 1.039 118 S CA 2.376 60.713 58.200 0.229 0.000 1.042 118 S CB -0.602 62.703 63.200 0.175 0.000 0.915 118 S HN 0.765 nan 8.310 nan 0.000 0.439 119 S N 1.217 116.956 115.700 0.065 0.000 2.428 119 S HA -0.009 4.434 4.470 -0.045 0.000 0.230 119 S C 1.833 176.449 174.600 0.025 0.000 1.014 119 S CA 0.917 59.143 58.200 0.042 0.000 0.957 119 S CB -0.604 62.617 63.200 0.035 0.000 0.784 119 S HN 0.295 nan 8.310 nan 0.000 0.499 120 V N 0.669 120.573 119.914 -0.017 0.000 2.323 120 V HA -0.088 4.005 4.120 -0.045 0.000 0.244 120 V C 2.206 178.304 176.094 0.006 0.000 1.041 120 V CA 1.539 63.814 62.300 -0.042 0.000 1.025 120 V CB -1.228 30.524 31.823 -0.118 0.000 0.656 120 V HN 0.484 nan 8.190 nan 0.000 0.451 121 Y N 0.801 121.125 120.300 0.041 0.000 2.040 121 Y HA -0.350 4.172 4.550 -0.047 0.000 0.275 121 Y C 2.754 178.602 175.900 -0.086 0.000 1.171 121 Y CA 2.200 60.295 58.100 -0.008 0.000 1.123 121 Y CB -0.310 38.096 38.460 -0.091 0.000 0.963 121 Y HN 0.119 nan 8.280 nan 0.000 0.493 122 K N 0.659 121.098 120.400 0.065 0.000 2.020 122 K HA -0.315 3.978 4.320 -0.045 0.000 0.212 122 K C 2.084 178.712 176.600 0.047 0.000 1.050 122 K CA 2.137 58.422 56.287 -0.003 0.000 0.929 122 K CB -0.304 32.194 32.500 -0.002 0.000 0.714 122 K HN 0.387 nan 8.250 nan 0.000 0.443 123 E N -0.398 119.840 120.200 0.064 0.000 2.051 123 E HA -0.198 4.125 4.350 -0.045 0.000 0.192 123 E C 1.861 178.534 176.600 0.122 0.000 0.991 123 E CA 1.064 57.516 56.400 0.086 0.000 0.799 123 E CB -0.136 29.602 29.700 0.064 0.000 0.748 123 E HN 0.456 nan 8.360 nan 0.000 0.449 124 A N 0.746 123.631 122.820 0.108 0.000 1.908 124 A HA -0.202 4.091 4.320 -0.045 0.000 0.218 124 A C 2.137 179.835 177.584 0.189 0.000 1.181 124 A CA 1.740 53.853 52.037 0.126 0.000 0.627 124 A CB -0.499 18.581 19.000 0.133 0.000 0.818 124 A HN 0.287 nan 8.150 nan 0.000 0.445 125 M N -0.830 118.877 119.600 0.177 0.000 2.394 125 M HA -0.021 4.432 4.480 -0.045 0.000 0.264 125 M C 1.168 177.621 176.300 0.255 0.000 1.073 125 M CA 0.787 56.233 55.300 0.243 0.000 1.111 125 M CB -0.021 32.631 32.600 0.086 0.000 1.401 125 M HN 0.357 nan 8.290 nan 0.000 0.448 126 N N -0.924 117.880 118.700 0.173 0.000 2.204 126 N HA 0.033 4.746 4.740 -0.045 0.000 0.219 126 N C -0.655 174.919 175.510 0.106 0.000 1.151 126 N CA 0.062 53.185 53.050 0.121 0.000 0.867 126 N CB 0.405 38.938 38.487 0.077 0.000 1.043 126 N HN 0.281 nan 8.380 nan 0.000 0.516 127 H N 1.243 120.352 119.070 0.064 0.000 2.527 127 H HA 0.299 4.829 4.556 -0.045 0.000 0.321 127 H C -2.246 173.106 175.328 0.040 0.000 1.087 127 H CA -1.286 54.790 56.048 0.046 0.000 1.337 127 H CB 1.052 30.842 29.762 0.047 0.000 1.440 127 H HN -0.024 nan 8.280 nan 0.000 0.490 128 P HA 0.214 nan 4.420 nan 0.000 0.266 128 P C -0.281 177.072 177.300 0.088 0.000 1.195 128 P CA 0.686 63.765 63.100 -0.035 0.000 0.768 128 P CB 0.892 32.526 31.700 -0.110 0.000 0.838 129 G N 0.837 109.682 108.800 0.075 0.000 2.359 129 G HA2 0.087 4.020 3.960 -0.045 0.000 0.303 129 G HA3 0.087 4.020 3.960 -0.045 0.000 0.303 129 G C -1.839 173.150 174.900 0.148 0.000 1.293 129 G CA -0.820 44.350 45.100 0.116 0.000 0.964 129 G HN 0.610 nan 8.290 nan 0.000 0.531 130 H N -0.273 118.818 119.070 0.036 0.000 2.723 130 H HA 0.771 5.300 4.556 -0.044 0.000 0.294 130 H C -0.679 174.682 175.328 0.054 0.000 1.079 130 H CA -0.475 55.592 56.048 0.032 0.000 1.411 130 H CB 1.056 30.834 29.762 0.027 0.000 1.439 130 H HN 0.795 nan 8.280 nan 0.000 0.474 131 L N 4.840 126.156 121.223 0.155 0.000 2.455 131 L HA 0.456 4.769 4.340 -0.045 0.000 0.264 131 L C -1.392 175.577 176.870 0.165 0.000 0.968 131 L CA -0.538 54.362 54.840 0.100 0.000 0.827 131 L CB 1.726 43.910 42.059 0.208 0.000 1.317 131 L HN 0.607 nan 8.230 nan 0.000 0.407 132 K N 4.320 124.775 120.400 0.091 0.000 2.203 132 K HA 0.719 5.012 4.320 -0.045 0.000 0.251 132 K C -1.612 175.099 176.600 0.185 0.000 0.944 132 K CA -0.939 55.418 56.287 0.118 0.000 0.829 132 K CB 1.898 34.404 32.500 0.010 0.000 1.125 132 K HN 0.292 nan 8.250 nan 0.000 0.430 133 L N 2.989 124.282 121.223 0.117 0.000 2.325 133 L HA 0.415 4.728 4.340 -0.045 0.000 0.281 133 L C -0.897 176.026 176.870 0.088 0.000 1.004 133 L CA -0.426 54.513 54.840 0.165 0.000 0.823 133 L CB 0.418 42.484 42.059 0.011 0.000 1.236 133 L HN 0.487 nan 8.230 nan 0.000 0.415 134 F N 3.376 123.467 119.950 0.236 0.000 2.350 134 F HA 0.503 5.003 4.527 -0.044 0.000 0.365 134 F C 0.338 176.268 175.800 0.217 0.000 1.122 134 F CA -0.632 57.538 58.000 0.283 0.000 1.139 134 F CB 1.262 40.505 39.000 0.405 0.000 1.220 134 F HN 0.053 nan 8.300 nan 0.000 0.499 135 V N 2.841 122.911 119.914 0.260 0.000 2.444 135 V HA 0.386 4.479 4.120 -0.045 0.000 0.294 135 V C -0.129 176.036 176.094 0.118 0.000 1.022 135 V CA -0.731 61.607 62.300 0.062 0.000 0.850 135 V CB 1.947 33.747 31.823 -0.038 0.000 0.992 135 V HN 0.660 nan 8.190 nan 0.000 0.426 136 T N 5.615 120.204 114.554 0.058 0.000 2.744 136 T HA 0.397 4.720 4.350 -0.045 0.000 0.291 136 T C 0.091 174.698 174.700 -0.155 0.000 0.957 136 T CA -0.594 61.500 62.100 -0.009 0.000 1.002 136 T CB 0.509 69.359 68.868 -0.029 0.000 0.919 136 T HN 0.360 nan 8.240 nan 0.000 0.468 137 R N 3.511 123.926 120.500 -0.141 0.000 2.205 137 R HA 0.306 4.619 4.340 -0.045 0.000 0.342 137 R C -0.282 175.908 176.300 -0.184 0.000 1.058 137 R CA -0.578 55.438 56.100 -0.139 0.000 0.904 137 R CB 0.326 30.582 30.300 -0.074 0.000 1.089 137 R HN 0.536 nan 8.270 nan 0.000 0.471 138 I N 5.249 125.652 120.570 -0.279 0.000 2.337 138 I HA 0.142 4.285 4.170 -0.045 0.000 0.291 138 I C 1.105 177.144 176.117 -0.131 0.000 1.046 138 I CA -0.241 60.868 61.300 -0.319 0.000 1.324 138 I CB 0.895 38.495 38.000 -0.668 0.000 1.409 138 I HN 0.423 nan 8.210 nan 0.000 0.494 139 M N 6.775 126.329 119.600 -0.077 0.000 3.310 139 M HA 0.239 4.692 4.480 -0.045 0.000 0.233 139 M C -0.155 176.111 176.300 -0.056 0.000 1.267 139 M CA 0.216 55.481 55.300 -0.057 0.000 1.301 139 M CB -0.280 32.283 32.600 -0.062 0.000 1.186 139 M HN 0.531 nan 8.290 nan 0.000 0.515 140 Q N -0.753 119.011 119.800 -0.060 0.000 2.534 140 Q HA 0.339 4.652 4.340 -0.045 0.000 0.290 140 Q C -1.459 174.446 176.000 -0.158 0.000 0.991 140 Q CA -1.117 54.588 55.803 -0.162 0.000 0.783 140 Q CB 2.287 30.830 28.738 -0.326 0.000 1.470 140 Q HN 0.133 nan 8.270 nan 0.000 0.406 141 D N 0.477 120.741 120.400 -0.227 0.000 2.304 141 D HA 0.503 5.116 4.640 -0.045 0.000 0.247 141 D C -1.104 175.002 176.300 -0.324 0.000 1.089 141 D CA 0.492 54.419 54.000 -0.122 0.000 0.910 141 D CB 0.631 41.390 40.800 -0.068 0.000 1.199 141 D HN 0.185 nan 8.370 nan 0.000 0.426 142 F N 0.246 120.272 119.950 0.127 0.000 2.588 142 F HA 0.112 4.615 4.527 -0.040 0.000 0.314 142 F C 0.405 176.262 175.800 0.094 0.000 1.134 142 F CA -0.991 57.086 58.000 0.128 0.000 0.961 142 F CB 1.565 40.699 39.000 0.222 0.000 1.239 142 F HN 0.169 nan 8.300 nan 0.000 0.448 143 E N 2.416 122.772 120.200 0.260 0.000 2.480 143 E HA 0.334 4.657 4.350 -0.045 0.000 0.258 143 E C -1.000 175.654 176.600 0.090 0.000 0.984 143 E CA 0.527 57.022 56.400 0.159 0.000 0.930 143 E CB 0.512 30.281 29.700 0.116 0.000 0.936 143 E HN 0.586 nan 8.360 nan 0.000 0.466 144 S N 3.084 118.807 115.700 0.038 0.000 2.564 144 S HA 0.166 4.609 4.470 -0.045 0.000 0.274 144 S C -0.799 173.686 174.600 -0.192 0.000 1.124 144 S CA -0.683 57.403 58.200 -0.189 0.000 0.869 144 S CB 1.467 64.397 63.200 -0.450 0.000 1.105 144 S HN 0.735 nan 8.310 nan 0.000 0.472 145 D N -0.565 119.684 120.400 -0.252 0.000 2.469 145 D HA 0.186 4.799 4.640 -0.045 0.000 0.215 145 D C -0.238 175.983 176.300 -0.132 0.000 1.154 145 D CA 0.009 53.959 54.000 -0.084 0.000 0.832 145 D CB 0.359 41.153 40.800 -0.010 0.000 1.008 145 D HN 0.339 nan 8.370 nan 0.000 0.506 146 T N 0.105 114.378 114.554 -0.470 0.000 2.952 146 T HA 0.547 4.870 4.350 -0.045 0.000 0.305 146 T C -1.282 173.089 174.700 -0.548 0.000 1.064 146 T CA -0.498 61.448 62.100 -0.256 0.000 1.008 146 T CB 1.321 70.119 68.868 -0.116 0.000 1.078 146 T HN -0.089 nan 8.240 nan 0.000 0.459 147 F N 1.217 121.237 119.950 0.117 0.000 2.577 147 F HA 0.652 5.154 4.527 -0.042 0.000 0.318 147 F C -0.290 175.627 175.800 0.195 0.000 1.065 147 F CA -1.361 56.727 58.000 0.145 0.000 0.929 147 F CB 1.277 40.338 39.000 0.102 0.000 1.237 147 F HN 0.496 nan 8.300 nan 0.000 0.468 148 F N 4.109 124.180 119.950 0.202 0.000 2.443 148 F HA 0.441 4.942 4.527 -0.044 0.000 0.353 148 F C -2.085 173.760 175.800 0.076 0.000 1.101 148 F CA -2.436 55.605 58.000 0.069 0.000 1.226 148 F CB 0.416 39.379 39.000 -0.062 0.000 1.140 148 F HN 0.210 nan 8.300 nan 0.000 0.557 149 P HA 0.014 nan 4.420 nan 0.000 0.272 149 P C -1.130 176.009 177.300 -0.268 0.000 1.240 149 P CA -0.410 62.489 63.100 -0.335 0.000 0.791 149 P CB 0.358 31.835 31.700 -0.372 0.000 0.978 150 E N 1.134 121.264 120.200 -0.117 0.000 2.465 150 E HA 0.014 4.337 4.350 -0.045 0.000 0.260 150 E C -0.588 175.961 176.600 -0.085 0.000 0.980 150 E CA 0.010 56.376 56.400 -0.056 0.000 0.927 150 E CB -0.025 29.659 29.700 -0.026 0.000 0.934 150 E HN 0.277 nan 8.360 nan 0.000 0.459 151 I N 4.407 124.938 120.570 -0.064 0.000 2.304 151 I HA 0.049 4.192 4.170 -0.045 0.000 0.291 151 I C -0.049 176.082 176.117 0.024 0.000 1.018 151 I CA -0.527 60.704 61.300 -0.115 0.000 1.260 151 I CB 0.970 38.797 38.000 -0.289 0.000 1.390 151 I HN 0.535 nan 8.210 nan 0.000 0.475 152 D N 7.393 127.889 120.400 0.160 0.000 2.365 152 D HA 0.153 4.766 4.640 -0.045 0.000 0.237 152 D C 0.770 177.200 176.300 0.217 0.000 1.190 152 D CA -0.123 53.974 54.000 0.162 0.000 0.867 152 D CB 0.942 41.828 40.800 0.143 0.000 1.050 152 D HN 0.433 nan 8.370 nan 0.000 0.491 153 L N 2.761 124.078 121.223 0.156 0.000 2.465 153 L HA -0.002 4.311 4.340 -0.045 0.000 0.224 153 L C 1.948 178.895 176.870 0.128 0.000 1.145 153 L CA 0.310 55.257 54.840 0.179 0.000 0.834 153 L CB -0.175 41.978 42.059 0.157 0.000 0.944 153 L HN 0.383 nan 8.230 nan 0.000 0.451 154 E N 0.951 121.202 120.200 0.085 0.000 2.153 154 E HA -0.186 4.137 4.350 -0.045 0.000 0.194 154 E C 1.980 178.592 176.600 0.019 0.000 0.988 154 E CA 1.437 57.865 56.400 0.046 0.000 0.811 154 E CB 0.188 29.905 29.700 0.028 0.000 0.746 154 E HN 0.368 nan 8.360 nan 0.000 0.466 155 K N -1.405 118.995 120.400 -0.001 0.000 2.190 155 K HA 0.045 4.338 4.320 -0.045 0.000 0.202 155 K C 0.004 176.497 176.600 -0.177 0.000 1.045 155 K CA 0.212 56.417 56.287 -0.136 0.000 0.976 155 K CB 0.126 32.448 32.500 -0.296 0.000 0.849 155 K HN 0.065 nan 8.250 nan 0.000 0.468 156 Y N 2.707 123.066 120.300 0.098 0.000 2.452 156 Y HA 0.106 4.630 4.550 -0.044 0.000 0.348 156 Y C 0.265 176.303 175.900 0.229 0.000 0.985 156 Y CA -0.303 57.898 58.100 0.168 0.000 1.214 156 Y CB 0.632 39.187 38.460 0.159 0.000 1.136 156 Y HN -0.127 nan 8.280 nan 0.000 0.523 157 K N 4.420 124.987 120.400 0.278 0.000 2.234 157 K HA 0.262 4.555 4.320 -0.045 0.000 0.282 157 K C -0.991 175.663 176.600 0.089 0.000 1.039 157 K CA -0.873 55.514 56.287 0.167 0.000 0.928 157 K CB 0.731 33.279 32.500 0.080 0.000 1.039 157 K HN 0.595 nan 8.250 nan 0.000 0.470 158 L N 6.332 127.514 121.223 -0.069 0.000 2.361 158 L HA 0.216 4.529 4.340 -0.045 0.000 0.278 158 L C -0.727 176.004 176.870 -0.231 0.000 1.113 158 L CA 0.074 54.638 54.840 -0.459 0.000 0.849 158 L CB 0.361 42.140 42.059 -0.467 0.000 1.155 158 L HN 0.562 nan 8.230 nan 0.000 0.452 159 L N 7.684 128.769 121.223 -0.230 0.000 2.397 159 L HA 0.308 4.621 4.340 -0.045 0.000 0.271 159 L C -1.033 175.799 176.870 -0.064 0.000 1.148 159 L CA -1.451 53.338 54.840 -0.086 0.000 0.825 159 L CB 0.361 42.403 42.059 -0.028 0.000 1.117 159 L HN 0.572 nan 8.230 nan 0.000 0.456 160 P HA -0.038 nan 4.420 nan 0.000 0.229 160 P C -0.359 176.953 177.300 0.019 0.000 1.160 160 P CA 0.810 63.906 63.100 -0.007 0.000 0.777 160 P CB 0.333 32.035 31.700 0.002 0.000 0.814 161 E N -2.346 117.887 120.200 0.054 0.000 2.396 161 E HA 0.418 4.741 4.350 -0.045 0.000 0.280 161 E C -1.867 174.842 176.600 0.182 0.000 1.065 161 E CA -0.961 55.492 56.400 0.087 0.000 0.831 161 E CB 0.983 30.713 29.700 0.051 0.000 1.272 161 E HN -0.144 nan 8.360 nan 0.000 0.443 162 Y N 0.603 120.931 120.300 0.047 0.000 2.399 162 Y HA 0.339 4.861 4.550 -0.046 0.000 0.327 162 Y C -2.783 173.176 175.900 0.100 0.000 1.111 162 Y CA -1.781 56.365 58.100 0.077 0.000 1.047 162 Y CB 2.285 40.800 38.460 0.093 0.000 1.259 162 Y HN 0.422 nan 8.280 nan 0.000 0.434 163 P HA 0.190 nan 4.420 nan 0.000 0.261 163 P C 0.546 177.841 177.300 -0.010 0.000 1.183 163 P CA 2.325 65.315 63.100 -0.182 0.000 0.761 163 P CB 0.503 32.019 31.700 -0.308 0.000 0.785 164 G N 1.504 110.337 108.800 0.055 0.000 2.199 164 G HA2 -0.207 3.726 3.960 -0.045 0.000 0.254 164 G HA3 -0.207 3.726 3.960 -0.045 0.000 0.254 164 G C -0.003 174.999 174.900 0.170 0.000 0.982 164 G CA -0.118 45.043 45.100 0.101 0.000 0.632 164 G HN 0.545 nan 8.290 nan 0.000 0.529 165 V N 2.810 122.860 119.914 0.227 0.000 2.357 165 V HA 0.478 4.571 4.120 -0.045 0.000 0.284 165 V C 1.047 177.243 176.094 0.171 0.000 1.018 165 V CA -0.878 61.566 62.300 0.239 0.000 0.841 165 V CB 1.503 33.554 31.823 0.381 0.000 0.991 165 V HN 0.357 nan 8.190 nan 0.000 0.437 166 L N 3.856 125.165 121.223 0.143 0.000 2.578 166 L HA 0.027 4.340 4.340 -0.045 0.000 0.279 166 L C 1.378 178.367 176.870 0.199 0.000 1.227 166 L CA 0.422 55.373 54.840 0.184 0.000 0.900 166 L CB 0.425 42.634 42.059 0.250 0.000 1.144 166 L HN 0.712 nan 8.230 nan 0.000 0.496 167 S N -0.176 115.588 115.700 0.107 0.000 2.503 167 S HA -0.016 4.427 4.470 -0.045 0.000 0.217 167 S C 0.339 174.945 174.600 0.011 0.000 0.999 167 S CA -0.176 58.063 58.200 0.064 0.000 0.914 167 S CB -0.099 63.127 63.200 0.043 0.000 0.782 167 S HN 0.830 nan 8.310 nan 0.000 0.520 168 D N 1.149 121.546 120.400 -0.005 0.000 2.387 168 D HA 0.264 4.877 4.640 -0.045 0.000 0.251 168 D C 0.030 176.252 176.300 -0.130 0.000 1.141 168 D CA -0.642 53.324 54.000 -0.056 0.000 0.987 168 D CB 0.320 41.093 40.800 -0.046 0.000 1.116 168 D HN -0.120 nan 8.370 nan 0.000 0.491 169 V N 1.095 120.916 119.914 -0.155 0.000 2.585 169 V HA 0.049 4.142 4.120 -0.045 0.000 0.296 169 V C 0.553 176.453 176.094 -0.324 0.000 1.035 169 V CA -0.092 62.062 62.300 -0.243 0.000 1.084 169 V CB 0.404 32.118 31.823 -0.181 0.000 0.953 169 V HN 0.415 nan 8.190 nan 0.000 0.483 170 Q N 3.281 122.735 119.800 -0.577 0.000 2.241 170 Q HA 0.663 4.976 4.340 -0.045 0.000 0.262 170 Q C -0.492 175.124 176.000 -0.640 0.000 1.014 170 Q CA -0.582 54.791 55.803 -0.716 0.000 0.885 170 Q CB 2.497 30.393 28.738 -1.404 0.000 1.311 170 Q HN 0.854 nan 8.270 nan 0.000 0.461 171 E N 0.630 120.599 120.200 -0.386 0.000 2.307 171 E HA 0.323 4.646 4.350 -0.045 0.000 0.280 171 E C -1.541 175.056 176.600 -0.004 0.000 0.900 171 E CA -0.059 56.252 56.400 -0.148 0.000 0.790 171 E CB 1.328 30.971 29.700 -0.094 0.000 1.261 171 E HN 0.467 nan 8.360 nan 0.000 0.405 172 E N 3.389 123.661 120.200 0.120 0.000 2.275 172 E HA 0.281 4.604 4.350 -0.045 0.000 0.270 172 E C -1.012 175.650 176.600 0.103 0.000 0.882 172 E CA -0.901 55.578 56.400 0.131 0.000 0.758 172 E CB 1.790 31.607 29.700 0.194 0.000 1.195 172 E HN 0.473 nan 8.360 nan 0.000 0.419 173 K N 1.145 121.594 120.400 0.081 0.000 3.077 173 K HA -0.280 4.013 4.320 -0.045 0.000 0.264 173 K C 0.637 177.283 176.600 0.077 0.000 1.008 173 K CA 0.597 56.930 56.287 0.077 0.000 0.740 173 K CB -1.602 30.950 32.500 0.088 0.000 1.273 173 K HN 1.103 nan 8.250 nan 0.000 0.477 174 G N -0.109 108.727 108.800 0.059 0.000 2.168 174 G HA2 -0.312 3.621 3.960 -0.045 0.000 0.263 174 G HA3 -0.312 3.621 3.960 -0.045 0.000 0.263 174 G C 0.167 175.102 174.900 0.058 0.000 0.977 174 G CA 0.585 45.714 45.100 0.048 0.000 0.659 174 G HN 0.457 nan 8.290 nan 0.000 0.533 175 I N 0.825 121.445 120.570 0.083 0.000 2.330 175 I HA 0.316 4.459 4.170 -0.045 0.000 0.286 175 I C 0.441 176.614 176.117 0.094 0.000 1.025 175 I CA -0.738 60.624 61.300 0.103 0.000 1.197 175 I CB 1.351 39.435 38.000 0.140 0.000 1.358 175 I HN -0.067 nan 8.210 nan 0.000 0.467 176 K N 6.360 126.776 120.400 0.026 0.000 2.350 176 K HA 0.390 4.683 4.320 -0.045 0.000 0.279 176 K C -1.026 175.568 176.600 -0.009 0.000 1.027 176 K CA 0.055 56.314 56.287 -0.047 0.000 0.969 176 K CB 0.739 33.191 32.500 -0.081 0.000 0.954 176 K HN 0.506 nan 8.250 nan 0.000 0.474 177 Y N -0.880 119.265 120.300 -0.258 0.000 2.638 177 Y HA 0.531 5.055 4.550 -0.045 0.000 0.335 177 Y C -1.547 174.087 175.900 -0.442 0.000 1.155 177 Y CA -1.490 56.394 58.100 -0.360 0.000 1.046 177 Y CB 1.272 39.458 38.460 -0.457 0.000 1.303 177 Y HN 0.487 nan 8.280 nan 0.000 0.460 178 K N 1.079 121.274 120.400 -0.343 0.000 2.532 178 K HA 0.654 4.947 4.320 -0.045 0.000 0.265 178 K C -2.178 174.193 176.600 -0.381 0.000 0.948 178 K CA -0.769 55.257 56.287 -0.436 0.000 0.842 178 K CB 2.363 34.726 32.500 -0.228 0.000 1.392 178 K HN 0.587 nan 8.250 nan 0.000 0.436 179 F N 1.106 120.993 119.950 -0.105 0.000 2.421 179 F HA 0.396 4.894 4.527 -0.048 0.000 0.337 179 F C 0.176 175.948 175.800 -0.047 0.000 1.105 179 F CA -0.468 57.463 58.000 -0.115 0.000 1.049 179 F CB 1.797 40.646 39.000 -0.252 0.000 1.139 179 F HN 0.448 nan 8.300 nan 0.000 0.479 180 E N 1.386 121.695 120.200 0.182 0.000 2.343 180 E HA 0.663 4.986 4.350 -0.045 0.000 0.270 180 E C -1.524 175.066 176.600 -0.017 0.000 0.895 180 E CA -1.037 55.390 56.400 0.045 0.000 0.767 180 E CB 3.152 32.884 29.700 0.052 0.000 1.248 180 E HN 0.255 nan 8.360 nan 0.000 0.440 181 V N 2.387 122.158 119.914 -0.238 0.000 2.531 181 V HA 0.398 4.491 4.120 -0.045 0.000 0.301 181 V C -1.301 174.528 176.094 -0.442 0.000 1.034 181 V CA -0.838 61.201 62.300 -0.435 0.000 0.865 181 V CB 0.676 32.075 31.823 -0.707 0.000 0.995 181 V HN 0.569 nan 8.190 nan 0.000 0.424 182 Y N 1.855 122.022 120.300 -0.222 0.000 2.509 182 Y HA 0.707 5.229 4.550 -0.046 0.000 0.341 182 Y C 0.173 176.092 175.900 0.031 0.000 1.038 182 Y CA -0.900 57.182 58.100 -0.029 0.000 1.089 182 Y CB 1.981 40.462 38.460 0.036 0.000 1.241 182 Y HN 0.662 nan 8.280 nan 0.000 0.468 183 E N 2.351 122.725 120.200 0.290 0.000 2.275 183 E HA 0.420 4.743 4.350 -0.045 0.000 0.270 183 E C -1.618 175.103 176.600 0.202 0.000 0.882 183 E CA -0.955 55.594 56.400 0.247 0.000 0.758 183 E CB 1.461 31.254 29.700 0.154 0.000 1.195 183 E HN 0.671 nan 8.360 nan 0.000 0.419 184 K N 2.636 123.107 120.400 0.118 0.000 2.350 184 K HA 0.533 4.826 4.320 -0.045 0.000 0.241 184 K C -0.939 175.679 176.600 0.029 0.000 0.994 184 K CA -0.922 55.288 56.287 -0.129 0.000 0.839 184 K CB 1.900 34.020 32.500 -0.634 0.000 1.244 184 K HN 0.367 nan 8.250 nan 0.000 0.443 185 N N 1.359 120.032 118.700 -0.045 0.000 2.655 185 N HA 0.105 4.818 4.740 -0.045 0.000 0.277 185 N C -2.210 173.268 175.510 -0.053 0.000 1.177 185 N CA -0.346 52.687 53.050 -0.028 0.000 0.882 185 N CB 1.122 39.524 38.487 -0.142 0.000 1.481 185 N HN 0.888 nan 8.380 nan 0.000 0.547 186 D N 0.000 120.380 120.400 -0.034 0.000 6.856 186 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 186 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 186 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683