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 1agj_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSAEEIKKH EEKWNKYYGV NAFNLPKELF SKVDEKDRQK YPYNTIGNVF DATA SEQUENCE VKGQTSATGV LIGKNTVLTN RHIAKFANGD PSKVSFRPSI NTDDNGNTET DATA SEQUENCE PYGEYEVKEI LQEPFGAGVD LALIRLKPDQ NGVSLGDKIS PAKIGTSNDL DATA SEQUENCE KDGDKLELIG YPFDHKVNQM HRSEIELTTL SRGLRYYGFT VPGNSGSGIF DATA SEQUENCE NSNGELVGIH SSKVSHLDRE HQINYGVGIG NYVKRIINEK NE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N -0.302 119.566 119.914 -0.077 0.000 3.051 2 V HA 0.523 4.644 4.120 0.001 0.000 0.306 2 V C 0.610 176.667 176.094 -0.063 0.000 1.083 2 V CA -0.095 62.154 62.300 -0.083 0.000 1.104 2 V CB 1.162 32.907 31.823 -0.132 0.000 1.027 2 V HN 0.827 nan 8.190 nan 0.000 0.483 3 S N 2.591 118.262 115.700 -0.050 0.000 2.592 3 S HA 0.562 5.033 4.470 0.001 0.000 0.271 3 S C 1.293 175.873 174.600 -0.034 0.000 1.326 3 S CA -0.085 58.095 58.200 -0.033 0.000 1.024 3 S CB 1.270 64.458 63.200 -0.020 0.000 0.921 3 S HN 1.743 nan 8.310 nan 0.000 0.527 4 A N 1.931 124.738 122.820 -0.021 0.000 1.940 4 A HA -0.094 4.227 4.320 0.001 0.000 0.219 4 A C 2.177 179.756 177.584 -0.008 0.000 1.176 4 A CA 1.480 53.509 52.037 -0.014 0.000 0.631 4 A CB -0.879 18.121 19.000 0.000 0.000 0.814 4 A HN 0.893 nan 8.150 nan 0.000 0.446 5 E N -0.199 120.000 120.200 -0.002 0.000 2.085 5 E HA -0.202 4.149 4.350 0.001 0.000 0.194 5 E C 1.929 178.536 176.600 0.011 0.000 0.994 5 E CA 1.328 57.732 56.400 0.008 0.000 0.801 5 E CB -0.344 29.361 29.700 0.009 0.000 0.743 5 E HN 0.796 nan 8.360 nan 0.000 0.453 6 E N 0.058 120.256 120.200 -0.002 0.000 2.072 6 E HA -0.128 4.222 4.350 0.001 0.000 0.191 6 E C 2.138 178.739 176.600 0.001 0.000 0.985 6 E CA 0.430 56.833 56.400 0.004 0.000 0.801 6 E CB 0.083 29.768 29.700 -0.024 0.000 0.750 6 E HN 0.133 nan 8.360 nan 0.000 0.452 7 I N 1.909 122.442 120.570 -0.061 0.000 2.226 7 I HA -0.286 3.884 4.170 0.001 0.000 0.245 7 I C 2.571 178.673 176.117 -0.025 0.000 1.100 7 I CA 1.342 62.557 61.300 -0.140 0.000 1.374 7 I CB -1.071 36.806 38.000 -0.206 0.000 1.057 7 I HN 0.185 nan 8.210 nan 0.000 0.413 8 K N 1.642 122.052 120.400 0.015 0.000 2.097 8 K HA -0.225 4.096 4.320 0.001 0.000 0.206 8 K C 2.116 178.761 176.600 0.075 0.000 1.049 8 K CA 1.397 57.716 56.287 0.054 0.000 0.933 8 K CB -0.247 32.279 32.500 0.042 0.000 0.717 8 K HN 0.144 nan 8.250 nan 0.000 0.442 9 K N 0.396 120.840 120.400 0.073 0.000 2.148 9 K HA -0.206 4.115 4.320 0.001 0.000 0.204 9 K C 2.111 178.782 176.600 0.118 0.000 1.050 9 K CA 1.632 57.965 56.287 0.077 0.000 0.942 9 K CB -0.281 32.260 32.500 0.069 0.000 0.724 9 K HN 0.402 nan 8.250 nan 0.000 0.446 10 H N 1.041 120.170 119.070 0.100 0.000 2.326 10 H HA -0.019 4.538 4.556 0.001 0.000 0.301 10 H C 1.602 177.107 175.328 0.295 0.000 1.081 10 H CA 2.175 58.359 56.048 0.227 0.000 1.334 10 H CB 0.109 29.966 29.762 0.158 0.000 1.385 10 H HN 0.300 nan 8.280 nan 0.000 0.504 11 E N 0.213 120.489 120.200 0.126 0.000 2.118 11 E HA -0.190 4.161 4.350 0.001 0.000 0.195 11 E C 2.174 178.873 176.600 0.165 0.000 0.992 11 E CA 1.087 57.595 56.400 0.180 0.000 0.804 11 E CB 0.004 29.843 29.700 0.230 0.000 0.741 11 E HN 0.632 nan 8.360 nan 0.000 0.458 12 E N 0.819 121.084 120.200 0.107 0.000 2.031 12 E HA -0.175 4.176 4.350 0.001 0.000 0.193 12 E C 2.103 178.743 176.600 0.066 0.000 0.994 12 E CA 0.873 57.318 56.400 0.075 0.000 0.800 12 E CB 0.101 29.826 29.700 0.040 0.000 0.752 12 E HN 0.103 nan 8.360 nan 0.000 0.447 13 K N 0.273 120.685 120.400 0.020 0.000 2.032 13 K HA -0.180 4.141 4.320 0.001 0.000 0.209 13 K C 1.967 178.744 176.600 0.294 0.000 1.048 13 K CA 1.021 57.289 56.287 -0.032 0.000 0.927 13 K CB -0.508 31.692 32.500 -0.500 0.000 0.712 13 K HN 0.406 nan 8.250 nan 0.000 0.441 14 W N 2.412 123.796 121.300 0.140 0.000 2.338 14 W HA -0.220 4.441 4.660 0.001 0.000 0.304 14 W C 1.659 178.424 176.519 0.410 0.000 1.212 14 W CA 1.124 58.684 57.345 0.358 0.000 1.264 14 W CB -0.287 29.218 29.460 0.074 0.000 1.142 14 W HN 0.244 nan 8.180 nan 0.000 0.512 15 N N 0.946 119.861 118.700 0.359 0.000 2.364 15 N HA -0.189 4.552 4.740 0.001 0.000 0.183 15 N C 1.592 177.124 175.510 0.036 0.000 1.022 15 N CA 1.040 54.207 53.050 0.194 0.000 0.883 15 N CB -0.209 38.371 38.487 0.155 0.000 0.965 15 N HN 0.223 nan 8.380 nan 0.000 0.438 16 K N -0.635 119.746 120.400 -0.033 0.000 2.209 16 K HA -0.151 4.170 4.320 0.001 0.000 0.204 16 K C 0.945 177.239 176.600 -0.509 0.000 1.048 16 K CA 1.293 57.397 56.287 -0.306 0.000 0.940 16 K CB 0.054 32.261 32.500 -0.488 0.000 0.729 16 K HN 0.346 nan 8.250 nan 0.000 0.451 17 Y N -2.777 117.368 120.300 -0.258 0.000 2.535 17 Y HA 0.061 4.611 4.550 0.001 0.000 0.266 17 Y C 0.922 176.340 175.900 -0.803 0.000 1.088 17 Y CA 0.199 57.965 58.100 -0.556 0.000 1.285 17 Y CB 0.420 38.442 38.460 -0.730 0.000 1.166 17 Y HN -0.008 nan 8.280 nan 0.000 0.525 18 Y N -1.699 118.538 120.300 -0.105 0.000 2.500 18 Y HA 0.360 4.911 4.550 0.001 0.000 0.246 18 Y C 2.100 177.984 175.900 -0.027 0.000 1.146 18 Y CA -0.082 57.968 58.100 -0.083 0.000 1.230 18 Y CB 0.164 38.522 38.460 -0.171 0.000 1.214 18 Y HN 0.033 nan 8.280 nan 0.000 0.526 19 G N 0.486 109.323 108.800 0.062 0.000 2.534 19 G HA2 0.131 4.092 3.960 0.001 0.000 0.217 19 G HA3 0.131 4.092 3.960 0.001 0.000 0.217 19 G C 0.520 175.428 174.900 0.014 0.000 1.128 19 G CA 1.058 46.193 45.100 0.058 0.000 0.784 19 G HN 0.141 nan 8.290 nan 0.000 0.542 20 V N -2.930 116.957 119.914 -0.044 0.000 3.155 20 V HA 0.612 4.733 4.120 0.001 0.000 0.313 20 V C -0.413 175.633 176.094 -0.079 0.000 1.162 20 V CA -1.899 60.368 62.300 -0.055 0.000 1.048 20 V CB 1.442 33.215 31.823 -0.084 0.000 1.092 20 V HN -0.025 nan 8.190 nan 0.000 0.447 21 N N 0.915 119.592 118.700 -0.037 0.000 2.492 21 N HA 0.382 5.123 4.740 0.001 0.000 0.262 21 N C 1.145 176.563 175.510 -0.154 0.000 1.202 21 N CA 0.757 53.800 53.050 -0.011 0.000 0.926 21 N CB 1.592 40.145 38.487 0.110 0.000 1.078 21 N HN 1.043 nan 8.380 nan 0.000 0.454 22 A N 3.605 126.227 122.820 -0.330 0.000 1.917 22 A HA -0.191 4.130 4.320 0.001 0.000 0.219 22 A C 1.683 179.003 177.584 -0.441 0.000 1.182 22 A CA 1.465 53.033 52.037 -0.781 0.000 0.633 22 A CB -0.992 17.343 19.000 -1.108 0.000 0.819 22 A HN 0.773 nan 8.150 nan 0.000 0.448 23 F N -0.086 119.866 119.950 0.004 0.000 2.333 23 F HA -0.110 4.418 4.527 0.002 0.000 0.300 23 F C 1.701 177.502 175.800 0.002 0.000 1.083 23 F CA 1.480 59.534 58.000 0.090 0.000 1.395 23 F CB -0.533 38.527 39.000 0.100 0.000 1.056 23 F HN 0.271 nan 8.300 nan 0.000 0.529 24 N N -0.280 118.479 118.700 0.097 0.000 2.268 24 N HA 0.169 4.910 4.740 0.001 0.000 0.204 24 N C -0.041 175.436 175.510 -0.055 0.000 1.124 24 N CA -0.134 52.932 53.050 0.026 0.000 0.838 24 N CB 0.257 38.756 38.487 0.019 0.000 0.994 24 N HN 0.119 nan 8.380 nan 0.000 0.489 25 L N 1.481 122.637 121.223 -0.112 0.000 2.439 25 L HA 0.270 4.611 4.340 0.001 0.000 0.269 25 L C -1.913 174.913 176.870 -0.074 0.000 1.179 25 L CA -1.758 52.989 54.840 -0.156 0.000 0.828 25 L CB 0.339 42.243 42.059 -0.257 0.000 1.106 25 L HN -0.112 nan 8.230 nan 0.000 0.467 26 P HA 0.043 nan 4.420 nan 0.000 0.267 26 P C -0.060 177.227 177.300 -0.020 0.000 1.205 26 P CA -0.355 62.713 63.100 -0.053 0.000 0.765 26 P CB 0.511 32.166 31.700 -0.074 0.000 0.828 27 K N 2.968 123.358 120.400 -0.017 0.000 2.127 27 K HA -0.193 4.128 4.320 0.001 0.000 0.208 27 K C 1.601 178.201 176.600 -0.000 0.000 1.047 27 K CA 1.577 57.854 56.287 -0.016 0.000 0.927 27 K CB -0.348 32.135 32.500 -0.029 0.000 0.716 27 K HN 0.607 nan 8.250 nan 0.000 0.450 28 E N 0.434 120.635 120.200 0.002 0.000 2.268 28 E HA -0.146 4.205 4.350 0.001 0.000 0.195 28 E C 1.989 178.623 176.600 0.056 0.000 0.995 28 E CA 0.796 57.208 56.400 0.020 0.000 0.836 28 E CB -0.328 29.378 29.700 0.009 0.000 0.763 28 E HN 0.319 nan 8.360 nan 0.000 0.491 29 L N -1.131 120.129 121.223 0.062 0.000 2.253 29 L HA 0.239 4.580 4.340 0.001 0.000 0.205 29 L C 0.445 177.471 176.870 0.259 0.000 1.078 29 L CA 0.316 55.234 54.840 0.131 0.000 0.805 29 L CB 0.283 42.357 42.059 0.024 0.000 0.963 29 L HN -0.000 nan 8.230 nan 0.000 0.459 30 F N 0.533 120.478 119.950 -0.009 0.000 2.623 30 F HA 0.452 4.980 4.527 0.001 0.000 0.323 30 F C -0.732 175.078 175.800 0.017 0.000 1.158 30 F CA -1.010 56.994 58.000 0.007 0.000 1.030 30 F CB 1.609 40.545 39.000 -0.107 0.000 1.280 30 F HN -0.109 nan 8.300 nan 0.000 0.474 31 S N 4.649 120.109 115.700 -0.400 0.000 2.547 31 S HA 0.481 4.952 4.470 0.001 0.000 0.270 31 S C -1.498 172.810 174.600 -0.486 0.000 1.150 31 S CA -1.203 56.779 58.200 -0.362 0.000 0.850 31 S CB 2.004 65.096 63.200 -0.181 0.000 1.118 31 S HN 0.875 nan 8.310 nan 0.000 0.461 32 K N 1.306 121.371 120.400 -0.558 0.000 2.326 32 K HA 0.460 4.781 4.320 0.001 0.000 0.275 32 K C -0.683 175.603 176.600 -0.524 0.000 1.018 32 K CA -0.561 55.196 56.287 -0.884 0.000 0.962 32 K CB 0.579 32.680 32.500 -0.666 0.000 0.953 32 K HN 0.559 nan 8.250 nan 0.000 0.475 33 V N 4.202 123.807 119.914 -0.514 0.000 2.530 33 V HA -0.022 4.099 4.120 0.001 0.000 0.282 33 V C 0.415 176.282 176.094 -0.377 0.000 1.048 33 V CA -0.445 61.575 62.300 -0.467 0.000 0.997 33 V CB 1.067 32.578 31.823 -0.521 0.000 0.987 33 V HN 0.874 nan 8.190 nan 0.000 0.477 34 D N 3.319 123.513 120.400 -0.344 0.000 2.419 34 D HA -0.000 4.641 4.640 0.001 0.000 0.236 34 D C 1.342 177.519 176.300 -0.205 0.000 1.165 34 D CA 0.187 54.044 54.000 -0.238 0.000 0.882 34 D CB 0.886 41.564 40.800 -0.202 0.000 1.201 34 D HN 0.677 nan 8.370 nan 0.000 0.443 35 E N 1.396 121.512 120.200 -0.141 0.000 2.085 35 E HA -0.276 4.075 4.350 0.001 0.000 0.194 35 E C 1.756 178.301 176.600 -0.091 0.000 0.994 35 E CA 1.467 57.806 56.400 -0.103 0.000 0.801 35 E CB 0.016 29.669 29.700 -0.077 0.000 0.743 35 E HN 0.452 nan 8.360 nan 0.000 0.453 36 K N 1.122 121.467 120.400 -0.090 0.000 2.057 36 K HA -0.128 4.193 4.320 0.001 0.000 0.207 36 K C 1.610 178.169 176.600 -0.068 0.000 1.049 36 K CA 1.611 57.860 56.287 -0.063 0.000 0.931 36 K CB -0.216 32.251 32.500 -0.055 0.000 0.714 36 K HN -0.038 nan 8.250 nan 0.000 0.440 37 D N 0.979 121.290 120.400 -0.149 0.000 2.178 37 D HA -0.073 4.568 4.640 0.001 0.000 0.202 37 D C 1.792 177.994 176.300 -0.164 0.000 0.974 37 D CA 0.809 54.679 54.000 -0.217 0.000 0.841 37 D CB -0.089 40.389 40.800 -0.537 0.000 0.953 37 D HN 0.244 nan 8.370 nan 0.000 0.478 38 R N 0.348 120.754 120.500 -0.156 0.000 2.237 38 R HA -0.015 4.326 4.340 0.001 0.000 0.219 38 R C 1.404 177.773 176.300 0.114 0.000 1.080 38 R CA 0.637 56.723 56.100 -0.023 0.000 0.995 38 R CB 0.081 30.358 30.300 -0.038 0.000 0.875 38 R HN 0.300 nan 8.270 nan 0.000 0.462 39 Q N 0.086 119.946 119.800 0.100 0.000 2.247 39 Q HA 0.135 4.476 4.340 0.001 0.000 0.204 39 Q C -0.211 175.900 176.000 0.186 0.000 0.872 39 Q CA 0.370 56.281 55.803 0.179 0.000 0.951 39 Q CB 0.953 29.750 28.738 0.099 0.000 1.099 39 Q HN 0.137 nan 8.270 nan 0.000 0.501 40 K N -0.182 120.319 120.400 0.169 0.000 2.350 40 K HA 0.296 4.617 4.320 0.001 0.000 0.241 40 K C -1.176 175.530 176.600 0.176 0.000 0.994 40 K CA -0.857 55.535 56.287 0.175 0.000 0.839 40 K CB 1.645 34.239 32.500 0.156 0.000 1.244 40 K HN -0.128 nan 8.250 nan 0.000 0.443 41 Y N 3.022 123.335 120.300 0.021 0.000 2.411 41 Y HA 0.106 4.657 4.550 0.001 0.000 0.333 41 Y C -1.539 174.235 175.900 -0.209 0.000 1.186 41 Y CA -1.167 56.880 58.100 -0.087 0.000 1.381 41 Y CB 0.902 39.315 38.460 -0.078 0.000 1.273 41 Y HN 0.479 nan 8.280 nan 0.000 0.546 42 P HA -0.021 nan 4.420 nan 0.000 0.261 42 P C 0.560 177.268 177.300 -0.987 0.000 1.268 42 P CA 0.756 62.801 63.100 -1.759 0.000 0.833 42 P CB 0.104 30.475 31.700 -2.215 0.000 1.231 43 Y N 2.791 122.816 120.300 -0.458 0.000 2.193 43 Y HA -0.231 4.320 4.550 0.001 0.000 0.285 43 Y C 2.190 178.018 175.900 -0.120 0.000 1.166 43 Y CA 1.879 59.830 58.100 -0.249 0.000 1.181 43 Y CB -1.779 36.584 38.460 -0.162 0.000 0.976 43 Y HN 0.150 nan 8.280 nan 0.000 0.520 44 N N -0.384 118.351 118.700 0.059 0.000 2.550 44 N HA -0.107 4.634 4.740 0.001 0.000 0.186 44 N C 1.158 176.678 175.510 0.016 0.000 1.110 44 N CA 1.372 54.475 53.050 0.088 0.000 0.912 44 N CB -1.313 37.236 38.487 0.104 0.000 0.968 44 N HN 0.465 nan 8.380 nan 0.000 0.448 45 T N -2.753 111.785 114.554 -0.027 0.000 3.081 45 T HA 0.198 4.549 4.350 0.001 0.000 0.255 45 T C 0.670 175.483 174.700 0.188 0.000 1.113 45 T CA -0.192 61.937 62.100 0.049 0.000 1.082 45 T CB -0.096 68.782 68.868 0.017 0.000 0.939 45 T HN -0.011 nan 8.240 nan 0.000 0.506 46 I N 2.476 123.157 120.570 0.185 0.000 2.365 46 I HA 0.634 4.805 4.170 0.001 0.000 0.291 46 I C 0.904 177.239 176.117 0.365 0.000 1.004 46 I CA -0.588 60.894 61.300 0.302 0.000 1.311 46 I CB 0.580 38.721 38.000 0.234 0.000 1.401 46 I HN 0.338 nan 8.210 nan 0.000 0.491 47 G N 5.377 114.430 108.800 0.422 0.000 2.680 47 G HA2 0.259 4.220 3.960 0.001 0.000 0.290 47 G HA3 0.259 4.220 3.960 0.001 0.000 0.290 47 G C -1.082 173.797 174.900 -0.035 0.000 1.355 47 G CA -0.719 44.331 45.100 -0.084 0.000 0.903 47 G HN 0.622 nan 8.290 nan 0.000 0.474 48 N N 0.270 118.661 118.700 -0.514 0.000 2.419 48 N HA 0.288 5.029 4.740 0.001 0.000 0.264 48 N C -0.782 174.712 175.510 -0.028 0.000 1.031 48 N CA -0.324 52.493 53.050 -0.388 0.000 0.951 48 N CB 1.564 39.652 38.487 -0.666 0.000 1.101 48 N HN 0.085 nan 8.380 nan 0.000 0.488 49 V N 5.265 125.291 119.914 0.187 0.000 2.368 49 V HA 0.259 4.380 4.120 0.001 0.000 0.266 49 V C -0.395 175.807 176.094 0.180 0.000 1.045 49 V CA -0.498 61.970 62.300 0.280 0.000 0.899 49 V CB -0.067 31.897 31.823 0.235 0.000 1.006 49 V HN 0.507 nan 8.190 nan 0.000 0.470 50 F N 5.806 125.774 119.950 0.030 0.000 2.388 50 F HA 0.619 5.146 4.527 0.001 0.000 0.358 50 F C -0.152 175.640 175.800 -0.012 0.000 1.122 50 F CA -0.531 57.452 58.000 -0.029 0.000 1.056 50 F CB 1.505 40.483 39.000 -0.036 0.000 1.155 50 F HN 0.242 nan 8.300 nan 0.000 0.461 51 V N 6.723 126.327 119.914 -0.517 0.000 2.334 51 V HA 0.215 4.336 4.120 0.001 0.000 0.281 51 V C -0.084 175.688 176.094 -0.536 0.000 1.016 51 V CA -1.290 60.808 62.300 -0.335 0.000 0.832 51 V CB 1.040 32.736 31.823 -0.210 0.000 0.999 51 V HN 0.591 nan 8.190 nan 0.000 0.439 52 K N 3.847 124.094 120.400 -0.255 0.000 2.397 52 K HA -0.063 4.258 4.320 0.001 0.000 0.263 52 K C 1.394 177.883 176.600 -0.184 0.000 1.143 52 K CA 1.036 57.245 56.287 -0.130 0.000 1.207 52 K CB -0.225 32.292 32.500 0.029 0.000 0.804 52 K HN 1.193 nan 8.250 nan 0.000 0.494 53 G N 2.604 111.283 108.800 -0.201 0.000 2.309 53 G HA2 -0.313 3.647 3.960 0.001 0.000 0.286 53 G HA3 -0.313 3.647 3.960 0.001 0.000 0.286 53 G C 0.659 175.433 174.900 -0.210 0.000 1.002 53 G CA 0.681 45.691 45.100 -0.149 0.000 0.786 53 G HN 0.674 nan 8.290 nan 0.000 0.511 54 Q N -1.883 117.704 119.800 -0.355 0.000 2.644 54 Q HA 0.250 4.590 4.340 0.001 0.000 0.220 54 Q C 0.963 176.535 176.000 -0.714 0.000 0.866 54 Q CA 1.391 56.940 55.803 -0.424 0.000 0.915 54 Q CB 0.916 29.469 28.738 -0.309 0.000 1.191 54 Q HN 0.444 nan 8.270 nan 0.000 0.641 55 T N -0.769 113.325 114.554 -0.768 0.000 2.786 55 T HA 0.352 4.703 4.350 0.001 0.000 0.316 55 T C -1.865 172.414 174.700 -0.703 0.000 1.503 55 T CA -0.290 61.348 62.100 -0.770 0.000 1.019 55 T CB 1.712 70.032 68.868 -0.914 0.000 1.415 55 T HN -0.020 nan 8.240 nan 0.000 0.496 56 S N 1.092 116.423 115.700 -0.614 0.000 2.789 56 S HA 0.785 5.256 4.470 0.001 0.000 0.286 56 S C -0.333 174.157 174.600 -0.183 0.000 1.153 56 S CA 0.144 58.108 58.200 -0.393 0.000 1.084 56 S CB 0.160 63.077 63.200 -0.471 0.000 1.036 56 S HN 1.021 nan 8.310 nan 0.000 0.484 57 A N 3.507 126.309 122.820 -0.030 0.000 3.458 57 A HA 0.962 5.282 4.320 0.001 0.000 0.205 57 A C -0.235 177.457 177.584 0.180 0.000 1.060 57 A CA -0.628 51.462 52.037 0.089 0.000 0.829 57 A CB 0.686 19.724 19.000 0.062 0.000 1.419 57 A HN 0.606 nan 8.150 nan 0.000 0.644 58 T N -0.696 113.994 114.554 0.227 0.000 2.932 58 T HA 0.716 5.067 4.350 0.001 0.000 0.289 58 T C -0.101 174.766 174.700 0.278 0.000 1.039 58 T CA 0.094 62.381 62.100 0.312 0.000 1.024 58 T CB 1.769 70.850 68.868 0.354 0.000 1.090 58 T HN 1.425 nan 8.240 nan 0.000 0.496 59 G N -0.044 108.986 108.800 0.382 0.000 2.704 59 G HA2 0.609 4.570 3.960 0.001 0.000 0.293 59 G HA3 0.609 4.570 3.960 0.001 0.000 0.293 59 G C -1.844 173.248 174.900 0.319 0.000 1.421 59 G CA -0.551 44.721 45.100 0.287 0.000 0.870 59 G HN 0.696 nan 8.290 nan 0.000 0.492 60 V N 1.001 120.992 119.914 0.128 0.000 2.540 60 V HA 0.472 4.592 4.120 0.001 0.000 0.302 60 V C -0.296 175.809 176.094 0.019 0.000 1.035 60 V CA -0.826 61.561 62.300 0.145 0.000 0.873 60 V CB 1.650 33.530 31.823 0.095 0.000 0.992 60 V HN 0.767 nan 8.190 nan 0.000 0.428 61 L N 6.298 127.564 121.223 0.071 0.000 2.361 61 L HA 0.414 4.755 4.340 0.001 0.000 0.278 61 L C 0.636 177.510 176.870 0.008 0.000 1.113 61 L CA 0.647 55.471 54.840 -0.026 0.000 0.849 61 L CB 0.474 42.551 42.059 0.030 0.000 1.155 61 L HN 0.749 nan 8.230 nan 0.000 0.452 62 I N 1.587 122.140 120.570 -0.029 0.000 4.327 62 I HA 0.616 4.787 4.170 0.001 0.000 0.331 62 I C 0.631 176.744 176.117 -0.006 0.000 1.348 62 I CA -0.009 61.292 61.300 0.002 0.000 1.152 62 I CB 0.285 38.281 38.000 -0.007 0.000 1.151 62 I HN 0.573 nan 8.210 nan 0.000 0.410 63 G N 0.812 109.592 108.800 -0.032 0.000 2.725 63 G HA2 0.248 4.209 3.960 0.001 0.000 0.288 63 G HA3 0.248 4.209 3.960 0.001 0.000 0.288 63 G C -0.023 174.850 174.900 -0.045 0.000 1.399 63 G CA -0.398 44.683 45.100 -0.031 0.000 0.859 63 G HN -0.027 nan 8.290 nan 0.000 0.479 64 K N -0.606 119.773 120.400 -0.035 0.000 2.113 64 K HA -0.089 4.231 4.320 0.001 0.000 0.208 64 K C 0.578 177.141 176.600 -0.061 0.000 1.047 64 K CA 1.671 57.935 56.287 -0.038 0.000 0.928 64 K CB -0.022 32.466 32.500 -0.019 0.000 0.716 64 K HN 0.423 nan 8.250 nan 0.000 0.446 65 N N 0.137 118.800 118.700 -0.061 0.000 2.240 65 N HA 0.064 4.805 4.740 0.001 0.000 0.240 65 N C -1.086 174.366 175.510 -0.096 0.000 1.277 65 N CA 0.026 53.032 53.050 -0.073 0.000 0.873 65 N CB 1.726 40.196 38.487 -0.029 0.000 1.222 65 N HN -0.018 nan 8.380 nan 0.000 0.507 66 T N 0.808 115.297 114.554 -0.109 0.000 2.807 66 T HA 0.450 4.801 4.350 0.001 0.000 0.279 66 T C -0.085 174.506 174.700 -0.182 0.000 0.993 66 T CA -0.349 61.678 62.100 -0.122 0.000 0.970 66 T CB 2.767 71.591 68.868 -0.073 0.000 0.950 66 T HN -0.292 nan 8.240 nan 0.000 0.441 67 V N 3.978 123.743 119.914 -0.248 0.000 2.495 67 V HA 0.512 4.633 4.120 0.001 0.000 0.298 67 V C -0.572 175.414 176.094 -0.180 0.000 1.031 67 V CA -0.899 61.192 62.300 -0.349 0.000 0.871 67 V CB 1.776 33.151 31.823 -0.747 0.000 0.988 67 V HN 0.676 nan 8.190 nan 0.000 0.432 68 L N 4.896 126.050 121.223 -0.116 0.000 2.295 68 L HA 0.822 5.163 4.340 0.001 0.000 0.285 68 L C 0.032 176.879 176.870 -0.039 0.000 1.035 68 L CA 1.099 55.912 54.840 -0.045 0.000 0.806 68 L CB 1.561 43.597 42.059 -0.037 0.000 1.214 68 L HN 0.871 nan 8.230 nan 0.000 0.426 69 T N 2.746 117.288 114.554 -0.021 0.000 2.618 69 T HA 0.460 4.811 4.350 0.001 0.000 0.293 69 T C -0.733 173.946 174.700 -0.034 0.000 1.093 69 T CA -0.711 61.382 62.100 -0.011 0.000 1.061 69 T CB 0.874 69.745 68.868 0.005 0.000 1.498 69 T HN 0.707 nan 8.240 nan 0.000 0.494 70 N N 0.758 119.413 118.700 -0.076 0.000 2.530 70 N HA 0.327 5.068 4.740 0.001 0.000 0.277 70 N C 1.227 176.682 175.510 -0.091 0.000 1.168 70 N CA -0.582 52.398 53.050 -0.116 0.000 0.979 70 N CB 0.991 39.275 38.487 -0.337 0.000 1.141 70 N HN 0.494 nan 8.380 nan 0.000 0.459 71 R N 1.599 122.099 120.500 0.001 0.000 2.092 71 R HA -0.169 4.171 4.340 0.001 0.000 0.231 71 R C 1.857 178.161 176.300 0.008 0.000 1.119 71 R CA 1.381 57.501 56.100 0.034 0.000 0.970 71 R CB -0.283 30.066 30.300 0.082 0.000 0.864 71 R HN 0.795 nan 8.270 nan 0.000 0.440 72 H N -0.530 118.537 119.070 -0.004 0.000 2.491 72 H HA -0.036 4.521 4.556 0.001 0.000 0.290 72 H C 1.612 176.931 175.328 -0.015 0.000 1.050 72 H CA 0.765 56.776 56.048 -0.061 0.000 1.309 72 H CB 0.113 29.852 29.762 -0.038 0.000 1.392 72 H HN 0.196 nan 8.280 nan 0.000 0.554 73 I N 1.769 122.178 120.570 -0.269 0.000 2.339 73 I HA -0.025 4.146 4.170 0.001 0.000 0.245 73 I C 2.945 179.140 176.117 0.131 0.000 1.096 73 I CA 1.027 62.346 61.300 0.032 0.000 1.408 73 I CB -1.317 36.618 38.000 -0.108 0.000 1.092 73 I HN 0.317 nan 8.210 nan 0.000 0.423 74 A N 0.617 123.448 122.820 0.019 0.000 1.978 74 A HA -0.258 4.063 4.320 0.001 0.000 0.220 74 A C 2.290 179.888 177.584 0.023 0.000 1.170 74 A CA 1.798 53.855 52.037 0.034 0.000 0.636 74 A CB -0.529 18.480 19.000 0.016 0.000 0.810 74 A HN 0.268 nan 8.150 nan 0.000 0.448 75 K N -1.003 119.369 120.400 -0.046 0.000 2.152 75 K HA -0.112 4.209 4.320 0.001 0.000 0.206 75 K C 1.235 177.754 176.600 -0.135 0.000 1.048 75 K CA 1.424 57.635 56.287 -0.127 0.000 0.933 75 K CB -0.483 31.876 32.500 -0.234 0.000 0.721 75 K HN 0.453 nan 8.250 nan 0.000 0.447 76 F N -0.109 119.833 119.950 -0.013 0.000 2.333 76 F HA -0.079 4.449 4.527 0.001 0.000 0.300 76 F C 2.046 177.828 175.800 -0.031 0.000 1.083 76 F CA 0.973 58.957 58.000 -0.027 0.000 1.395 76 F CB -0.385 38.583 39.000 -0.053 0.000 1.056 76 F HN 0.060 nan 8.300 nan 0.000 0.529 77 A N -0.250 122.652 122.820 0.137 0.000 2.167 77 A HA -0.027 4.293 4.320 0.001 0.000 0.214 77 A C 0.872 178.485 177.584 0.048 0.000 1.151 77 A CA 0.612 52.696 52.037 0.078 0.000 0.735 77 A CB -0.959 18.078 19.000 0.061 0.000 0.802 77 A HN 0.524 nan 8.150 nan 0.000 0.467 78 N N -1.790 116.928 118.700 0.031 0.000 2.727 78 N HA -0.193 4.548 4.740 0.001 0.000 0.249 78 N C 0.711 176.228 175.510 0.012 0.000 1.048 78 N CA 0.740 53.797 53.050 0.012 0.000 0.714 78 N CB -1.476 37.022 38.487 0.018 0.000 0.959 78 N HN 1.185 nan 8.380 nan 0.000 0.544 79 G N -0.485 108.323 108.800 0.012 0.000 2.166 79 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 79 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 79 G C -0.350 174.560 174.900 0.016 0.000 0.986 79 G CA 0.458 45.564 45.100 0.011 0.000 0.683 79 G HN 0.625 nan 8.290 nan 0.000 0.527 80 D N 0.270 120.684 120.400 0.023 0.000 2.443 80 D HA 0.438 5.079 4.640 0.001 0.000 0.221 80 D C -0.286 176.035 176.300 0.034 0.000 1.097 80 D CA -2.170 51.846 54.000 0.027 0.000 0.865 80 D CB 1.374 42.191 40.800 0.028 0.000 1.034 80 D HN 0.136 nan 8.370 nan 0.000 0.511 81 P HA -0.157 nan 4.420 nan 0.000 0.220 81 P C 1.191 178.523 177.300 0.053 0.000 1.148 81 P CA 0.746 63.872 63.100 0.043 0.000 0.803 81 P CB 0.120 31.842 31.700 0.037 0.000 0.782 82 S N -0.506 115.222 115.700 0.047 0.000 2.507 82 S HA -0.051 4.420 4.470 0.001 0.000 0.235 82 S C 1.679 176.315 174.600 0.060 0.000 0.988 82 S CA 0.582 58.813 58.200 0.052 0.000 0.944 82 S CB -0.755 62.470 63.200 0.041 0.000 0.762 82 S HN 0.119 nan 8.310 nan 0.000 0.526 83 K N 0.849 121.283 120.400 0.056 0.000 2.426 83 K HA 0.259 4.580 4.320 0.001 0.000 0.193 83 K C -0.033 176.607 176.600 0.066 0.000 1.028 83 K CA 0.164 56.483 56.287 0.054 0.000 1.047 83 K CB 0.383 32.906 32.500 0.038 0.000 0.821 83 K HN 0.347 nan 8.250 nan 0.000 0.513 84 V N 1.548 121.513 119.914 0.085 0.000 2.628 84 V HA 0.322 4.442 4.120 0.001 0.000 0.306 84 V C -0.058 176.132 176.094 0.160 0.000 1.045 84 V CA -0.926 61.442 62.300 0.112 0.000 0.905 84 V CB 1.754 33.635 31.823 0.095 0.000 0.997 84 V HN 0.202 nan 8.190 nan 0.000 0.436 85 S N 3.051 118.883 115.700 0.220 0.000 2.564 85 S HA 0.815 5.286 4.470 0.001 0.000 0.274 85 S C -1.318 173.474 174.600 0.320 0.000 1.124 85 S CA -0.597 57.748 58.200 0.243 0.000 0.869 85 S CB 2.165 65.484 63.200 0.198 0.000 1.105 85 S HN 0.617 nan 8.310 nan 0.000 0.472 86 F N 1.608 121.649 119.950 0.151 0.000 2.467 86 F HA 0.695 5.223 4.527 0.001 0.000 0.336 86 F C -0.408 175.490 175.800 0.164 0.000 1.123 86 F CA -0.992 57.090 58.000 0.136 0.000 0.964 86 F CB 1.777 40.846 39.000 0.114 0.000 1.136 86 F HN 0.710 nan 8.300 nan 0.000 0.447 87 R N 6.549 126.757 120.500 -0.487 0.000 2.363 87 R HA 0.348 4.689 4.340 0.001 0.000 0.297 87 R C -2.747 173.222 176.300 -0.552 0.000 1.208 87 R CA -1.943 53.944 56.100 -0.354 0.000 1.121 87 R CB 0.785 30.946 30.300 -0.233 0.000 1.124 87 R HN 0.337 nan 8.270 nan 0.000 0.561 88 P HA -0.029 nan 4.420 nan 0.000 0.271 88 P C -0.352 177.021 177.300 0.121 0.000 1.216 88 P CA 0.176 63.159 63.100 -0.196 0.000 0.771 88 P CB 1.281 32.997 31.700 0.027 0.000 0.864 89 S N 0.492 116.316 115.700 0.207 0.000 3.477 89 S HA -0.222 4.249 4.470 0.001 0.000 0.357 89 S C 0.681 175.403 174.600 0.203 0.000 1.083 89 S CA 0.380 58.746 58.200 0.277 0.000 1.042 89 S CB -1.848 61.550 63.200 0.330 0.000 0.911 89 S HN 0.642 nan 8.310 nan 0.000 0.490 90 I N 1.044 121.699 120.570 0.142 0.000 2.754 90 I HA 0.261 4.432 4.170 0.001 0.000 0.285 90 I C 0.206 176.422 176.117 0.166 0.000 1.166 90 I CA 0.112 61.443 61.300 0.052 0.000 1.417 90 I CB 0.704 38.642 38.000 -0.104 0.000 1.382 90 I HN 0.368 nan 8.210 nan 0.000 0.588 91 N N 3.244 121.996 118.700 0.087 0.000 2.425 91 N HA 0.385 5.126 4.740 0.001 0.000 0.289 91 N C -1.745 173.793 175.510 0.047 0.000 1.074 91 N CA -0.486 52.623 53.050 0.099 0.000 0.905 91 N CB 1.839 40.357 38.487 0.051 0.000 1.586 91 N HN 0.493 nan 8.380 nan 0.000 0.490 92 T N 2.198 116.788 114.554 0.060 0.000 2.809 92 T HA 0.259 4.610 4.350 0.001 0.000 0.296 92 T C -0.625 174.091 174.700 0.027 0.000 1.015 92 T CA -0.614 61.503 62.100 0.028 0.000 0.954 92 T CB 0.392 69.276 68.868 0.028 0.000 0.950 92 T HN 0.639 nan 8.240 nan 0.000 0.450 93 D N 1.681 122.085 120.400 0.008 0.000 2.380 93 D HA 0.066 4.707 4.640 0.001 0.000 0.254 93 D C 0.465 176.767 176.300 0.002 0.000 1.288 93 D CA -0.591 53.410 54.000 0.002 0.000 1.008 93 D CB 0.623 41.416 40.800 -0.011 0.000 1.099 93 D HN 0.237 nan 8.370 nan 0.000 0.537 94 D N -1.306 119.093 120.400 -0.002 0.000 2.336 94 D HA -0.014 4.627 4.640 0.001 0.000 0.229 94 D C -0.042 176.251 176.300 -0.013 0.000 1.061 94 D CA 0.356 54.352 54.000 -0.007 0.000 0.875 94 D CB -0.501 40.293 40.800 -0.009 0.000 0.904 94 D HN 0.415 nan 8.370 nan 0.000 0.525 95 N N -0.655 118.038 118.700 -0.013 0.000 2.291 95 N HA 0.248 4.989 4.740 0.001 0.000 0.244 95 N C 0.851 176.353 175.510 -0.014 0.000 1.216 95 N CA -0.027 53.014 53.050 -0.015 0.000 0.879 95 N CB 1.509 39.986 38.487 -0.017 0.000 1.167 95 N HN 0.017 nan 8.380 nan 0.000 0.515 96 G N 1.036 109.829 108.800 -0.011 0.000 2.143 96 G HA2 -0.305 3.656 3.960 0.001 0.000 0.248 96 G HA3 -0.305 3.656 3.960 0.001 0.000 0.248 96 G C -0.383 174.508 174.900 -0.014 0.000 0.991 96 G CA -0.301 44.793 45.100 -0.011 0.000 0.689 96 G HN 0.470 nan 8.290 nan 0.000 0.522 97 N N 0.681 119.372 118.700 -0.015 0.000 2.469 97 N HA 0.449 5.190 4.740 0.001 0.000 0.253 97 N C -0.668 174.831 175.510 -0.019 0.000 0.970 97 N CA -0.046 52.992 53.050 -0.019 0.000 0.940 97 N CB 0.790 39.264 38.487 -0.021 0.000 1.128 97 N HN 0.065 nan 8.380 nan 0.000 0.503 98 T N 2.679 117.218 114.554 -0.025 0.000 2.795 98 T HA 0.259 4.610 4.350 0.001 0.000 0.282 98 T C -0.466 174.213 174.700 -0.035 0.000 0.980 98 T CA -0.611 61.472 62.100 -0.028 0.000 1.012 98 T CB 1.090 69.934 68.868 -0.041 0.000 0.936 98 T HN 0.524 nan 8.240 nan 0.000 0.457 99 E N 0.592 120.773 120.200 -0.032 0.000 2.238 99 E HA 0.624 4.975 4.350 0.001 0.000 0.267 99 E C -1.063 175.510 176.600 -0.044 0.000 0.887 99 E CA -1.171 55.203 56.400 -0.043 0.000 0.769 99 E CB 1.452 31.125 29.700 -0.046 0.000 1.187 99 E HN 0.526 nan 8.360 nan 0.000 0.416 100 T N -0.087 114.432 114.554 -0.059 0.000 3.141 100 T HA 0.269 4.620 4.350 0.001 0.000 0.377 100 T C -2.256 172.387 174.700 -0.096 0.000 1.258 100 T CA -1.864 60.206 62.100 -0.049 0.000 1.263 100 T CB 0.942 69.788 68.868 -0.038 0.000 1.066 100 T HN 0.166 nan 8.240 nan 0.000 0.546 101 P HA -0.112 nan 4.420 nan 0.000 0.217 101 P C 0.187 177.168 177.300 -0.532 0.000 1.148 101 P CA 1.229 64.057 63.100 -0.454 0.000 0.834 101 P CB -0.130 31.132 31.700 -0.730 0.000 0.783 102 Y N -2.045 118.303 120.300 0.080 0.000 2.531 102 Y HA 0.488 5.039 4.550 0.001 0.000 0.249 102 Y C 1.565 177.559 175.900 0.158 0.000 1.168 102 Y CA 0.127 58.314 58.100 0.146 0.000 1.226 102 Y CB -0.038 38.545 38.460 0.205 0.000 1.177 102 Y HN -0.026 nan 8.280 nan 0.000 0.527 103 G N 1.144 110.019 108.800 0.125 0.000 2.698 103 G HA2 -0.238 3.723 3.960 0.001 0.000 0.225 103 G HA3 -0.238 3.723 3.960 0.001 0.000 0.225 103 G C -0.860 174.052 174.900 0.020 0.000 1.345 103 G CA -0.585 44.514 45.100 -0.002 0.000 0.871 103 G HN 0.277 nan 8.290 nan 0.000 0.540 104 E N -0.762 119.372 120.200 -0.110 0.000 2.187 104 E HA 0.658 5.009 4.350 0.001 0.000 0.268 104 E C -1.195 175.329 176.600 -0.125 0.000 0.896 104 E CA -0.826 55.557 56.400 -0.028 0.000 0.766 104 E CB 0.955 30.625 29.700 -0.049 0.000 1.142 104 E HN 0.487 nan 8.360 nan 0.000 0.408 105 Y N 1.851 122.215 120.300 0.105 0.000 2.360 105 Y HA 0.269 4.820 4.550 0.002 0.000 0.337 105 Y C 0.360 176.341 175.900 0.135 0.000 1.039 105 Y CA -0.693 57.490 58.100 0.137 0.000 1.109 105 Y CB 1.527 40.110 38.460 0.204 0.000 1.201 105 Y HN 0.486 nan 8.280 nan 0.000 0.458 106 E N 1.241 121.568 120.200 0.211 0.000 2.349 106 E HA 0.425 4.776 4.350 0.001 0.000 0.262 106 E C -1.074 175.630 176.600 0.174 0.000 1.088 106 E CA -0.644 55.850 56.400 0.156 0.000 0.899 106 E CB 1.308 31.064 29.700 0.094 0.000 1.044 106 E HN 0.267 nan 8.360 nan 0.000 0.420 107 V N 2.627 122.618 119.914 0.129 0.000 2.427 107 V HA 0.084 4.205 4.120 0.001 0.000 0.286 107 V C 1.032 177.167 176.094 0.069 0.000 1.034 107 V CA -0.232 62.127 62.300 0.098 0.000 0.893 107 V CB 1.478 33.352 31.823 0.085 0.000 0.982 107 V HN 0.708 nan 8.190 nan 0.000 0.452 108 K N 3.539 123.972 120.400 0.054 0.000 2.166 108 K HA 0.204 4.525 4.320 0.001 0.000 0.201 108 K C 0.534 177.149 176.600 0.025 0.000 1.052 108 K CA 0.756 57.066 56.287 0.039 0.000 0.969 108 K CB 0.546 33.067 32.500 0.036 0.000 0.761 108 K HN 0.766 nan 8.250 nan 0.000 0.459 109 E N 0.184 120.395 120.200 0.017 0.000 2.375 109 E HA 0.258 4.609 4.350 0.001 0.000 0.280 109 E C -1.669 174.932 176.600 0.002 0.000 0.972 109 E CA -0.645 55.759 56.400 0.008 0.000 0.782 109 E CB 1.496 31.195 29.700 -0.002 0.000 1.229 109 E HN 0.142 nan 8.360 nan 0.000 0.439 110 I N 3.786 124.357 120.570 0.003 0.000 2.378 110 I HA 0.264 4.435 4.170 0.001 0.000 0.291 110 I C -0.806 175.306 176.117 -0.008 0.000 0.992 110 I CA -0.876 60.425 61.300 0.001 0.000 1.154 110 I CB 1.280 39.287 38.000 0.012 0.000 1.315 110 I HN 0.383 nan 8.210 nan 0.000 0.448 111 L N 6.520 127.734 121.223 -0.015 0.000 2.321 111 L HA 0.267 4.608 4.340 0.001 0.000 0.272 111 L C 1.262 178.129 176.870 -0.005 0.000 1.050 111 L CA 0.284 55.107 54.840 -0.029 0.000 0.893 111 L CB 0.912 42.934 42.059 -0.062 0.000 1.272 111 L HN 0.613 nan 8.230 nan 0.000 0.435 112 Q N 2.345 122.146 119.800 0.002 0.000 2.096 112 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 112 Q C 0.056 176.084 176.000 0.047 0.000 0.982 112 Q CA 1.875 57.690 55.803 0.019 0.000 0.850 112 Q CB 0.426 29.168 28.738 0.006 0.000 0.901 112 Q HN 0.730 nan 8.270 nan 0.000 0.422 113 E N -1.553 118.671 120.200 0.040 0.000 3.990 113 E HA 0.171 4.521 4.350 0.001 0.000 0.246 113 E C -2.385 174.237 176.600 0.037 0.000 1.179 113 E CA -1.030 55.422 56.400 0.087 0.000 1.287 113 E CB 0.925 30.669 29.700 0.072 0.000 1.241 113 E HN 0.215 nan 8.360 nan 0.000 0.406 114 P HA -0.028 nan 4.420 nan 0.000 0.230 114 P C 0.323 177.387 177.300 -0.394 0.000 1.158 114 P CA 0.559 63.473 63.100 -0.310 0.000 0.769 114 P CB -0.139 31.247 31.700 -0.524 0.000 0.807 115 F N -0.099 119.880 119.950 0.047 0.000 2.695 115 F HA 0.487 5.015 4.527 0.001 0.000 0.303 115 F C 1.377 177.323 175.800 0.244 0.000 1.091 115 F CA 0.463 58.548 58.000 0.142 0.000 1.300 115 F CB 0.054 39.111 39.000 0.096 0.000 1.071 115 F HN -0.027 nan 8.300 nan 0.000 0.578 116 G N 0.228 109.191 108.800 0.271 0.000 2.640 116 G HA2 0.186 4.147 3.960 0.001 0.000 0.686 116 G HA3 0.186 4.147 3.960 0.001 0.000 0.686 116 G C 0.462 175.445 174.900 0.138 0.000 1.229 116 G CA -0.685 44.520 45.100 0.175 0.000 0.796 116 G HN 0.287 nan 8.290 nan 0.000 0.654 117 A N 0.194 123.061 122.820 0.079 0.000 2.070 117 A HA 0.310 4.631 4.320 0.001 0.000 0.220 117 A C 2.552 180.169 177.584 0.054 0.000 1.159 117 A CA 2.557 54.628 52.037 0.057 0.000 0.656 117 A CB -0.386 18.629 19.000 0.025 0.000 0.800 117 A HN 2.283 nan 8.150 nan 0.000 0.453 118 G N -1.321 107.512 108.800 0.055 0.000 2.985 118 G HA2 0.341 4.302 3.960 0.001 0.000 0.209 118 G HA3 0.341 4.302 3.960 0.001 0.000 0.209 118 G C 0.150 175.093 174.900 0.072 0.000 1.165 118 G CA 0.459 45.583 45.100 0.041 0.000 0.776 118 G HN 0.247 nan 8.290 nan 0.000 0.541 119 V N 1.246 121.228 119.914 0.113 0.000 2.328 119 V HA 0.183 4.304 4.120 0.001 0.000 0.278 119 V C -0.476 175.679 176.094 0.101 0.000 1.021 119 V CA -0.921 61.449 62.300 0.118 0.000 0.838 119 V CB 1.610 33.536 31.823 0.172 0.000 0.999 119 V HN 0.094 nan 8.190 nan 0.000 0.447 120 D N 5.374 125.828 120.400 0.091 0.000 2.745 120 D HA 0.253 4.894 4.640 0.001 0.000 0.229 120 D C -0.401 175.913 176.300 0.024 0.000 1.088 120 D CA 0.578 54.638 54.000 0.099 0.000 1.054 120 D CB -0.420 40.484 40.800 0.174 0.000 1.132 120 D HN 0.420 nan 8.370 nan 0.000 0.464 121 L N 0.573 121.802 121.223 0.009 0.000 2.409 121 L HA 0.804 5.145 4.340 0.001 0.000 0.262 121 L C -0.552 176.435 176.870 0.194 0.000 0.992 121 L CA -1.052 53.757 54.840 -0.052 0.000 0.817 121 L CB 2.084 43.828 42.059 -0.524 0.000 1.350 121 L HN 0.057 nan 8.230 nan 0.000 0.411 122 A N 2.835 125.759 122.820 0.172 0.000 2.556 122 A HA 0.879 5.199 4.320 0.001 0.000 0.294 122 A C -1.589 176.088 177.584 0.155 0.000 1.091 122 A CA -0.501 51.645 52.037 0.182 0.000 0.704 122 A CB 1.847 20.892 19.000 0.075 0.000 1.300 122 A HN 0.596 nan 8.150 nan 0.000 0.406 123 L N 2.068 123.349 121.223 0.097 0.000 2.322 123 L HA 0.533 4.874 4.340 0.001 0.000 0.281 123 L C -0.982 175.879 176.870 -0.014 0.000 1.014 123 L CA -0.687 54.174 54.840 0.036 0.000 0.815 123 L CB 1.586 43.647 42.059 0.004 0.000 1.247 123 L HN 0.484 nan 8.230 nan 0.000 0.421 124 I N 3.243 123.782 120.570 -0.052 0.000 2.378 124 I HA 0.397 4.568 4.170 0.001 0.000 0.291 124 I C 0.010 176.079 176.117 -0.080 0.000 0.992 124 I CA -0.491 60.773 61.300 -0.060 0.000 1.154 124 I CB 1.708 39.658 38.000 -0.084 0.000 1.315 124 I HN 0.581 nan 8.210 nan 0.000 0.448 125 R N 5.792 126.265 120.500 -0.044 0.000 2.229 125 R HA 0.635 4.976 4.340 0.001 0.000 0.328 125 R C -0.603 175.690 176.300 -0.012 0.000 1.009 125 R CA -0.528 55.548 56.100 -0.039 0.000 0.864 125 R CB 1.419 31.704 30.300 -0.024 0.000 1.085 125 R HN 0.483 nan 8.270 nan 0.000 0.453 126 L N 2.645 123.858 121.223 -0.016 0.000 2.399 126 L HA 0.425 4.766 4.340 0.001 0.000 0.265 126 L C 0.317 177.242 176.870 0.092 0.000 1.089 126 L CA -0.720 54.152 54.840 0.053 0.000 0.802 126 L CB 0.963 43.040 42.059 0.030 0.000 1.180 126 L HN 0.379 nan 8.230 nan 0.000 0.454 127 K N 1.876 122.370 120.400 0.156 0.000 2.098 127 K HA 0.393 4.714 4.320 0.001 0.000 0.261 127 K C -2.285 174.457 176.600 0.237 0.000 0.987 127 K CA -1.558 54.816 56.287 0.144 0.000 0.916 127 K CB 0.932 33.504 32.500 0.119 0.000 1.039 127 K HN 0.319 nan 8.250 nan 0.000 0.455 128 P HA -0.011 nan 4.420 nan 0.000 0.275 128 P C -0.969 176.449 177.300 0.195 0.000 1.266 128 P CA -0.350 62.895 63.100 0.241 0.000 0.793 128 P CB 0.328 32.112 31.700 0.139 0.000 1.074 129 D N -1.000 119.493 120.400 0.155 0.000 2.380 129 D HA -0.060 4.581 4.640 0.001 0.000 0.254 129 D C 1.347 177.638 176.300 -0.015 0.000 1.288 129 D CA -0.158 53.802 54.000 -0.066 0.000 1.008 129 D CB -0.280 40.436 40.800 -0.140 0.000 1.099 129 D HN 0.501 nan 8.370 nan 0.000 0.537 130 Q N -0.730 119.043 119.800 -0.045 0.000 2.364 130 Q HA -0.187 4.154 4.340 0.001 0.000 0.209 130 Q C 0.267 176.267 176.000 0.002 0.000 0.977 130 Q CA 1.572 57.364 55.803 -0.018 0.000 0.885 130 Q CB -0.647 28.074 28.738 -0.028 0.000 0.941 130 Q HN 0.517 nan 8.270 nan 0.000 0.464 131 N N -0.166 118.540 118.700 0.010 0.000 2.235 131 N HA 0.232 4.973 4.740 0.001 0.000 0.209 131 N C 0.123 175.654 175.510 0.035 0.000 1.122 131 N CA 0.292 53.355 53.050 0.021 0.000 0.845 131 N CB 1.185 39.685 38.487 0.022 0.000 1.004 131 N HN 0.433 nan 8.380 nan 0.000 0.499 132 G N 0.207 109.034 108.800 0.044 0.000 2.143 132 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 132 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 132 G C -0.206 174.739 174.900 0.075 0.000 0.991 132 G CA -0.017 45.116 45.100 0.055 0.000 0.689 132 G HN 0.179 nan 8.290 nan 0.000 0.522 133 V N 1.322 121.294 119.914 0.098 0.000 2.350 133 V HA 0.565 4.686 4.120 0.001 0.000 0.276 133 V C 0.919 177.132 176.094 0.198 0.000 1.028 133 V CA -0.255 62.119 62.300 0.124 0.000 0.860 133 V CB 1.501 33.398 31.823 0.124 0.000 0.990 133 V HN 0.351 nan 8.190 nan 0.000 0.453 134 S N 3.670 119.458 115.700 0.146 0.000 2.576 134 S HA 0.190 4.661 4.470 0.001 0.000 0.276 134 S C 1.023 175.671 174.600 0.080 0.000 1.339 134 S CA -0.516 57.761 58.200 0.129 0.000 1.039 134 S CB 1.138 64.367 63.200 0.048 0.000 0.902 134 S HN 0.709 nan 8.310 nan 0.000 0.516 135 L N 3.874 125.014 121.223 -0.139 0.000 2.042 135 L HA 0.001 4.342 4.340 0.001 0.000 0.210 135 L C 2.157 178.946 176.870 -0.135 0.000 1.076 135 L CA 2.191 56.849 54.840 -0.303 0.000 0.749 135 L CB -1.315 40.292 42.059 -0.752 0.000 0.893 135 L HN 0.824 nan 8.230 nan 0.000 0.432 136 G N -1.686 107.051 108.800 -0.105 0.000 2.708 136 G HA2 -0.182 3.779 3.960 0.001 0.000 0.210 136 G HA3 -0.182 3.779 3.960 0.001 0.000 0.210 136 G C 1.096 175.983 174.900 -0.021 0.000 1.141 136 G CA 0.657 45.721 45.100 -0.059 0.000 0.788 136 G HN 0.412 nan 8.290 nan 0.000 0.531 137 D N 0.335 120.737 120.400 0.003 0.000 2.240 137 D HA 0.046 4.687 4.640 0.001 0.000 0.206 137 D C 2.375 178.697 176.300 0.036 0.000 0.963 137 D CA 0.593 54.609 54.000 0.027 0.000 0.863 137 D CB 0.149 40.979 40.800 0.050 0.000 0.973 137 D HN 0.287 nan 8.370 nan 0.000 0.501 138 K N 0.252 120.676 120.400 0.040 0.000 2.098 138 K HA 0.129 4.450 4.320 0.001 0.000 0.203 138 K C 1.234 177.834 176.600 0.001 0.000 1.051 138 K CA 0.658 56.984 56.287 0.064 0.000 0.957 138 K CB 0.605 33.186 32.500 0.136 0.000 0.738 138 K HN 0.232 nan 8.250 nan 0.000 0.447 139 I N -1.800 118.719 120.570 -0.085 0.000 2.934 139 I HA 0.313 4.484 4.170 0.001 0.000 0.306 139 I C -0.590 175.506 176.117 -0.036 0.000 1.110 139 I CA -1.300 59.943 61.300 -0.096 0.000 1.019 139 I CB 2.204 40.040 38.000 -0.273 0.000 1.227 139 I HN -0.172 nan 8.210 nan 0.000 0.434 140 S N 2.636 118.346 115.700 0.017 0.000 2.545 140 S HA 0.555 5.026 4.470 0.001 0.000 0.275 140 S C -2.478 172.178 174.600 0.093 0.000 1.299 140 S CA -1.054 57.169 58.200 0.038 0.000 1.048 140 S CB 0.400 63.611 63.200 0.018 0.000 0.938 140 S HN 0.513 nan 8.310 nan 0.000 0.496 141 P HA 0.296 nan 4.420 nan 0.000 0.273 141 P C -0.336 177.092 177.300 0.213 0.000 1.250 141 P CA -0.416 62.741 63.100 0.096 0.000 0.793 141 P CB 0.196 31.922 31.700 0.044 0.000 1.011 142 A N 1.489 124.448 122.820 0.230 0.000 2.498 142 A HA 0.067 4.388 4.320 0.001 0.000 0.239 142 A C 0.235 177.992 177.584 0.288 0.000 1.068 142 A CA 0.145 52.401 52.037 0.365 0.000 0.766 142 A CB -0.443 18.746 19.000 0.315 0.000 1.003 142 A HN 0.414 nan 8.150 nan 0.000 0.497 143 K N 1.288 121.911 120.400 0.371 0.000 2.322 143 K HA 0.347 4.668 4.320 0.001 0.000 0.283 143 K C -0.874 175.810 176.600 0.140 0.000 1.042 143 K CA 0.234 56.631 56.287 0.184 0.000 0.958 143 K CB 0.717 33.306 32.500 0.149 0.000 0.984 143 K HN 0.589 nan 8.250 nan 0.000 0.473 144 I N 2.617 123.225 120.570 0.063 0.000 2.315 144 I HA 0.149 4.320 4.170 0.001 0.000 0.291 144 I C 0.960 177.081 176.117 0.006 0.000 1.006 144 I CA -0.138 61.170 61.300 0.014 0.000 1.265 144 I CB 1.437 39.436 38.000 -0.001 0.000 1.387 144 I HN 0.739 nan 8.210 nan 0.000 0.475 145 G N 3.667 112.460 108.800 -0.013 0.000 2.882 145 G HA2 0.540 4.501 3.960 0.001 0.000 0.164 145 G HA3 0.540 4.501 3.960 0.001 0.000 0.164 145 G C -0.537 174.349 174.900 -0.023 0.000 1.429 145 G CA -0.124 44.971 45.100 -0.009 0.000 1.059 145 G HN 0.454 nan 8.290 nan 0.000 0.581 146 T N -2.201 112.339 114.554 -0.024 0.000 2.894 146 T HA 0.435 4.786 4.350 0.001 0.000 0.309 146 T C 0.840 175.524 174.700 -0.027 0.000 1.208 146 T CA 0.360 62.446 62.100 -0.023 0.000 1.016 146 T CB 1.481 70.345 68.868 -0.006 0.000 1.192 146 T HN 0.759 nan 8.240 nan 0.000 0.491 147 S N 2.531 118.214 115.700 -0.028 0.000 2.535 147 S HA 0.074 4.545 4.470 0.001 0.000 0.214 147 S C 1.491 176.088 174.600 -0.004 0.000 0.980 147 S CA -0.081 58.105 58.200 -0.025 0.000 0.907 147 S CB -0.255 62.925 63.200 -0.034 0.000 0.790 147 S HN 0.670 nan 8.310 nan 0.000 0.510 148 N N 3.504 122.205 118.700 0.002 0.000 2.137 148 N HA -0.118 4.623 4.740 0.001 0.000 0.190 148 N C 0.759 176.277 175.510 0.013 0.000 1.017 148 N CA 1.791 54.848 53.050 0.011 0.000 0.859 148 N CB -0.403 38.092 38.487 0.013 0.000 1.002 148 N HN 0.802 nan 8.380 nan 0.000 0.428 149 D N -0.551 119.856 120.400 0.011 0.000 2.388 149 D HA 0.064 4.705 4.640 0.001 0.000 0.221 149 D C 0.234 176.544 176.300 0.017 0.000 1.133 149 D CA -0.193 53.816 54.000 0.015 0.000 0.831 149 D CB -0.495 40.313 40.800 0.014 0.000 0.962 149 D HN 0.146 nan 8.370 nan 0.000 0.502 150 L N 0.446 121.679 121.223 0.016 0.000 2.436 150 L HA 0.316 4.657 4.340 0.001 0.000 0.265 150 L C 0.717 177.607 176.870 0.033 0.000 1.168 150 L CA -0.087 54.766 54.840 0.021 0.000 0.815 150 L CB 0.656 42.724 42.059 0.014 0.000 1.109 150 L HN -0.120 nan 8.230 nan 0.000 0.462 151 K N 0.744 121.169 120.400 0.042 0.000 2.482 151 K HA 0.401 4.722 4.320 0.001 0.000 0.257 151 K C -1.548 175.094 176.600 0.069 0.000 0.969 151 K CA -1.178 55.140 56.287 0.051 0.000 0.842 151 K CB 1.638 34.165 32.500 0.045 0.000 1.359 151 K HN 0.325 nan 8.250 nan 0.000 0.441 152 D N 0.577 121.024 120.400 0.079 0.000 2.488 152 D HA 0.107 4.748 4.640 0.001 0.000 0.238 152 D C 1.301 177.663 176.300 0.104 0.000 1.138 152 D CA 1.945 56.008 54.000 0.104 0.000 0.873 152 D CB 0.754 41.617 40.800 0.104 0.000 1.183 152 D HN 0.846 nan 8.370 nan 0.000 0.458 153 G N 2.253 111.133 108.800 0.132 0.000 2.241 153 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 153 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 153 G C 0.150 175.113 174.900 0.105 0.000 0.998 153 G CA -0.072 45.100 45.100 0.121 0.000 0.621 153 G HN 0.545 nan 8.290 nan 0.000 0.519 154 D N 1.752 122.206 120.400 0.091 0.000 2.488 154 D HA 0.368 5.009 4.640 0.001 0.000 0.238 154 D C 0.695 177.040 176.300 0.076 0.000 1.138 154 D CA 0.673 54.715 54.000 0.070 0.000 0.873 154 D CB 0.576 41.407 40.800 0.052 0.000 1.183 154 D HN 0.376 nan 8.370 nan 0.000 0.458 155 K N 2.480 122.919 120.400 0.065 0.000 2.185 155 K HA 0.567 4.888 4.320 0.001 0.000 0.269 155 K C -0.291 176.333 176.600 0.040 0.000 0.987 155 K CA -0.600 55.727 56.287 0.068 0.000 0.865 155 K CB 1.389 33.934 32.500 0.075 0.000 1.090 155 K HN 0.293 nan 8.250 nan 0.000 0.450 156 L N 1.036 122.270 121.223 0.019 0.000 2.322 156 L HA 0.433 4.774 4.340 0.001 0.000 0.252 156 L C -0.439 176.437 176.870 0.010 0.000 1.055 156 L CA -1.102 53.737 54.840 -0.002 0.000 0.849 156 L CB 1.863 43.885 42.059 -0.063 0.000 1.446 156 L HN 0.414 nan 8.230 nan 0.000 0.416 157 E N 2.087 122.307 120.200 0.033 0.000 2.145 157 E HA 0.408 4.759 4.350 0.001 0.000 0.270 157 E C -1.327 175.319 176.600 0.076 0.000 0.906 157 E CA -0.425 56.013 56.400 0.064 0.000 0.761 157 E CB 2.633 32.374 29.700 0.069 0.000 1.116 157 E HN 0.365 nan 8.360 nan 0.000 0.408 158 L N 4.866 126.122 121.223 0.055 0.000 2.272 158 L HA 0.508 4.849 4.340 0.001 0.000 0.289 158 L C -1.011 175.934 176.870 0.125 0.000 1.032 158 L CA -0.482 54.388 54.840 0.050 0.000 0.810 158 L CB 0.490 42.533 42.059 -0.027 0.000 1.205 158 L HN 0.459 nan 8.230 nan 0.000 0.422 159 I N 5.354 126.026 120.570 0.170 0.000 2.436 159 I HA 0.782 4.953 4.170 0.001 0.000 0.289 159 I C 0.354 176.567 176.117 0.161 0.000 1.010 159 I CA -0.309 61.089 61.300 0.164 0.000 1.098 159 I CB 1.685 39.767 38.000 0.136 0.000 1.266 159 I HN 0.750 nan 8.210 nan 0.000 0.434 160 G N 4.105 112.973 108.800 0.114 0.000 2.494 160 G HA2 0.431 4.392 3.960 0.001 0.000 0.308 160 G HA3 0.431 4.392 3.960 0.001 0.000 0.308 160 G C -2.148 172.762 174.900 0.017 0.000 1.263 160 G CA -0.443 44.742 45.100 0.142 0.000 0.840 160 G HN 0.277 nan 8.290 nan 0.000 0.479 161 Y N 1.731 122.171 120.300 0.234 0.000 2.587 161 Y HA 0.410 4.961 4.550 0.002 0.000 0.328 161 Y C -1.796 174.267 175.900 0.271 0.000 0.980 161 Y CA -1.984 56.272 58.100 0.260 0.000 1.272 161 Y CB 2.308 40.914 38.460 0.242 0.000 1.094 161 Y HN 0.166 nan 8.280 nan 0.000 0.503 162 P HA -0.029 nan 4.420 nan 0.000 0.237 162 P C 0.984 178.479 177.300 0.325 0.000 1.788 162 P CA 0.139 63.413 63.100 0.291 0.000 1.061 162 P CB -0.492 31.369 31.700 0.269 0.000 1.967 163 F N 3.259 123.343 119.950 0.224 0.000 2.085 163 F HA -0.302 4.226 4.527 0.001 0.000 0.299 163 F C 1.051 176.945 175.800 0.157 0.000 1.096 163 F CA 2.126 60.241 58.000 0.192 0.000 1.227 163 F CB -0.553 38.544 39.000 0.161 0.000 0.983 163 F HN 0.095 nan 8.300 nan 0.000 0.482 164 D N -2.085 118.496 120.400 0.303 0.000 2.309 164 D HA -0.170 4.471 4.640 0.001 0.000 0.212 164 D C 1.712 178.076 176.300 0.107 0.000 0.968 164 D CA 1.518 55.626 54.000 0.180 0.000 0.882 164 D CB -0.205 40.734 40.800 0.233 0.000 0.918 164 D HN 0.529 nan 8.370 nan 0.000 0.503 165 H N -0.158 118.920 119.070 0.012 0.000 2.355 165 H HA 0.251 4.808 4.556 0.002 0.000 0.312 165 H C -0.192 175.114 175.328 -0.036 0.000 1.051 165 H CA 0.763 56.792 56.048 -0.032 0.000 1.389 165 H CB 0.609 30.360 29.762 -0.018 0.000 1.455 165 H HN -0.270 nan 8.280 nan 0.000 0.575 166 K N 0.895 121.214 120.400 -0.136 0.000 2.513 166 K HA 0.298 4.619 4.320 0.001 0.000 0.251 166 K C -1.366 175.213 176.600 -0.035 0.000 0.939 166 K CA -0.825 55.389 56.287 -0.122 0.000 0.793 166 K CB 2.711 35.201 32.500 -0.016 0.000 1.241 166 K HN 0.028 nan 8.250 nan 0.000 0.431 167 V N 3.702 123.540 119.914 -0.127 0.000 2.555 167 V HA 0.063 4.184 4.120 0.001 0.000 0.286 167 V C 0.521 176.698 176.094 0.137 0.000 1.044 167 V CA -0.384 61.858 62.300 -0.097 0.000 1.026 167 V CB 0.192 31.889 31.823 -0.211 0.000 0.981 167 V HN 0.781 nan 8.190 nan 0.000 0.480 168 N N 3.502 122.375 118.700 0.289 0.000 2.727 168 N HA -0.191 4.550 4.740 0.001 0.000 0.249 168 N C -0.154 175.607 175.510 0.418 0.000 1.048 168 N CA 0.925 54.158 53.050 0.304 0.000 0.714 168 N CB -0.825 37.737 38.487 0.126 0.000 0.959 168 N HN 0.883 nan 8.380 nan 0.000 0.544 169 Q N -0.304 119.784 119.800 0.481 0.000 2.337 169 Q HA 0.335 4.676 4.340 0.001 0.000 0.264 169 Q C -0.033 176.058 176.000 0.152 0.000 1.007 169 Q CA -0.312 55.662 55.803 0.285 0.000 0.727 169 Q CB 1.844 30.741 28.738 0.264 0.000 1.256 169 Q HN 0.307 nan 8.270 nan 0.000 0.467 170 M N 2.872 122.308 119.600 -0.274 0.000 2.252 170 M HA 0.071 4.551 4.480 0.001 0.000 0.348 170 M C -1.129 174.990 176.300 -0.300 0.000 1.334 170 M CA 0.863 55.810 55.300 -0.588 0.000 1.071 170 M CB 0.185 32.445 32.600 -0.567 0.000 1.763 170 M HN 0.672 nan 8.290 nan 0.000 0.452 171 H N 2.441 121.371 119.070 -0.233 0.000 2.865 171 H HA 0.589 5.146 4.556 0.001 0.000 0.372 171 H C -1.101 174.183 175.328 -0.074 0.000 1.173 171 H CA -0.819 55.102 56.048 -0.212 0.000 1.147 171 H CB 1.382 30.977 29.762 -0.279 0.000 1.805 171 H HN 0.595 nan 8.280 nan 0.000 0.553 172 R N 0.362 120.884 120.500 0.037 0.000 2.711 172 R HA 0.855 5.196 4.340 0.001 0.000 0.284 172 R C -1.184 175.248 176.300 0.220 0.000 0.968 172 R CA -0.925 55.256 56.100 0.134 0.000 0.924 172 R CB 1.676 32.054 30.300 0.130 0.000 1.162 172 R HN 0.374 nan 8.270 nan 0.000 0.465 173 S N 0.835 116.688 115.700 0.255 0.000 2.532 173 S HA 0.182 4.653 4.470 0.001 0.000 0.299 173 S C -1.183 173.527 174.600 0.184 0.000 1.105 173 S CA -0.842 57.546 58.200 0.313 0.000 1.018 173 S CB 1.614 64.981 63.200 0.277 0.000 1.021 173 S HN 0.685 nan 8.310 nan 0.000 0.483 174 E N 3.478 123.796 120.200 0.196 0.000 2.289 174 E HA 0.441 4.792 4.350 0.001 0.000 0.278 174 E C -0.668 176.027 176.600 0.158 0.000 1.032 174 E CA -0.477 56.014 56.400 0.152 0.000 0.854 174 E CB 0.477 30.271 29.700 0.157 0.000 1.046 174 E HN 0.672 nan 8.360 nan 0.000 0.409 175 I N 0.520 121.141 120.570 0.085 0.000 2.740 175 I HA 0.565 4.736 4.170 0.001 0.000 0.303 175 I C -0.717 175.476 176.117 0.125 0.000 1.044 175 I CA -0.930 60.418 61.300 0.079 0.000 1.064 175 I CB 2.041 39.985 38.000 -0.093 0.000 1.249 175 I HN 0.453 nan 8.210 nan 0.000 0.433 176 E N 5.250 125.590 120.200 0.232 0.000 2.216 176 E HA 0.443 4.793 4.350 0.001 0.000 0.260 176 E C -1.280 175.515 176.600 0.325 0.000 0.880 176 E CA -0.764 55.794 56.400 0.263 0.000 0.765 176 E CB 1.710 31.598 29.700 0.314 0.000 1.174 176 E HN 0.683 nan 8.360 nan 0.000 0.417 177 L N 2.857 124.218 121.223 0.230 0.000 2.483 177 L HA 0.229 4.570 4.340 0.001 0.000 0.276 177 L C 0.623 177.639 176.870 0.243 0.000 1.213 177 L CA 0.488 55.465 54.840 0.229 0.000 0.843 177 L CB 0.906 43.051 42.059 0.145 0.000 1.107 177 L HN 0.562 nan 8.230 nan 0.000 0.487 178 T N -0.564 114.107 114.554 0.195 0.000 2.853 178 T HA 0.275 4.625 4.350 0.001 0.000 0.311 178 T C -0.262 174.521 174.700 0.138 0.000 1.307 178 T CA 0.130 62.351 62.100 0.201 0.000 1.019 178 T CB 1.365 70.400 68.868 0.277 0.000 1.264 178 T HN 0.859 nan 8.240 nan 0.000 0.497 179 T N 2.550 117.200 114.554 0.161 0.000 3.078 179 T HA -0.158 4.193 4.350 0.001 0.000 0.442 179 T C 1.073 175.834 174.700 0.102 0.000 0.774 179 T CA 1.235 63.416 62.100 0.134 0.000 2.261 179 T CB -2.014 66.966 68.868 0.188 0.000 1.629 179 T HN 0.586 nan 8.240 nan 0.000 0.552 180 L N 1.334 122.610 121.223 0.089 0.000 2.622 180 L HA -0.025 4.316 4.340 0.001 0.000 0.233 180 L C 2.803 179.711 176.870 0.062 0.000 1.156 180 L CA 0.916 55.801 54.840 0.076 0.000 0.866 180 L CB -0.511 41.590 42.059 0.069 0.000 0.980 180 L HN 0.848 nan 8.230 nan 0.000 0.448 181 S N 0.683 116.418 115.700 0.057 0.000 2.383 181 S HA -0.169 4.302 4.470 0.001 0.000 0.227 181 S C 1.473 176.097 174.600 0.040 0.000 1.026 181 S CA 0.464 58.688 58.200 0.041 0.000 0.981 181 S CB -0.293 62.926 63.200 0.032 0.000 0.818 181 S HN 0.561 nan 8.310 nan 0.000 0.472 182 R N 2.067 122.597 120.500 0.051 0.000 3.534 182 R HA 0.562 4.902 4.340 0.001 0.000 0.312 182 R C 0.824 177.175 176.300 0.086 0.000 1.419 182 R CA -0.013 56.115 56.100 0.048 0.000 1.262 182 R CB -0.658 29.664 30.300 0.035 0.000 1.437 182 R HN 0.438 nan 8.270 nan 0.000 0.627 183 G N 1.097 109.958 108.800 0.101 0.000 2.796 183 G HA2 -0.259 3.702 3.960 0.001 0.000 0.571 183 G HA3 -0.259 3.702 3.960 0.001 0.000 0.571 183 G C -0.831 174.141 174.900 0.119 0.000 1.370 183 G CA -0.882 44.312 45.100 0.157 0.000 0.856 183 G HN 0.290 nan 8.290 nan 0.000 0.538 184 L N 1.270 122.529 121.223 0.059 0.000 2.536 184 L HA 0.510 4.851 4.340 0.001 0.000 0.282 184 L C 1.104 178.002 176.870 0.045 0.000 1.147 184 L CA 0.642 55.511 54.840 0.048 0.000 0.936 184 L CB -0.459 41.588 42.059 -0.020 0.000 1.279 184 L HN 0.535 nan 8.230 nan 0.000 0.461 185 R N 4.328 124.866 120.500 0.063 0.000 2.740 185 R HA 0.722 5.063 4.340 0.001 0.000 0.282 185 R C -1.527 174.736 176.300 -0.061 0.000 0.969 185 R CA -0.727 55.273 56.100 -0.166 0.000 0.918 185 R CB 2.048 32.236 30.300 -0.186 0.000 1.175 185 R HN 0.522 nan 8.270 nan 0.000 0.464 186 Y N -1.224 118.993 120.300 -0.138 0.000 2.641 186 Y HA 0.400 4.951 4.550 0.002 0.000 0.333 186 Y C -1.493 174.316 175.900 -0.152 0.000 1.174 186 Y CA -1.558 56.483 58.100 -0.099 0.000 1.057 186 Y CB 0.431 38.892 38.460 0.000 0.000 1.322 186 Y HN 0.354 nan 8.280 nan 0.000 0.457 187 Y N 1.163 121.594 120.300 0.217 0.000 2.307 187 Y HA 0.700 5.251 4.550 0.001 0.000 0.324 187 Y C 0.895 176.619 175.900 -0.293 0.000 1.238 187 Y CA 0.682 58.796 58.100 0.022 0.000 1.280 187 Y CB 1.711 40.204 38.460 0.055 0.000 1.248 187 Y HN 1.049 nan 8.280 nan 0.000 0.508 188 G N 1.279 109.616 108.800 -0.771 0.000 2.358 188 G HA2 0.213 4.174 3.960 0.001 0.000 0.303 188 G HA3 0.213 4.174 3.960 0.001 0.000 0.303 188 G C -2.376 172.218 174.900 -0.509 0.000 1.537 188 G CA -1.245 43.458 45.100 -0.662 0.000 0.928 188 G HN 0.404 nan 8.290 nan 0.000 0.656 189 F N 2.316 122.019 119.950 -0.411 0.000 2.411 189 F HA 0.767 5.295 4.527 0.001 0.000 0.350 189 F C 0.682 176.252 175.800 -0.384 0.000 1.114 189 F CA 0.447 58.106 58.000 -0.569 0.000 1.135 189 F CB 1.583 40.121 39.000 -0.771 0.000 1.120 189 F HN 0.857 nan 8.300 nan 0.000 0.495 190 T N 3.829 117.730 114.554 -1.087 0.000 2.843 190 T HA 0.738 5.089 4.350 0.001 0.000 0.302 190 T C -0.961 173.293 174.700 -0.744 0.000 1.232 190 T CA -0.492 61.140 62.100 -0.780 0.000 1.009 190 T CB 1.131 69.702 68.868 -0.496 0.000 1.254 190 T HN 0.887 nan 8.240 nan 0.000 0.504 191 V N -2.025 117.653 119.914 -0.393 0.000 3.141 191 V HA 0.703 4.824 4.120 0.001 0.000 0.312 191 V C -2.350 173.772 176.094 0.048 0.000 1.157 191 V CA -2.644 59.563 62.300 -0.156 0.000 1.041 191 V CB 1.227 33.006 31.823 -0.073 0.000 1.071 191 V HN 0.604 nan 8.190 nan 0.000 0.441 192 P HA -0.094 nan 4.420 nan 0.000 0.216 192 P C 1.621 179.047 177.300 0.209 0.000 1.154 192 P CA 2.385 65.588 63.100 0.172 0.000 0.865 192 P CB -0.088 31.701 31.700 0.147 0.000 0.789 193 G N -0.906 108.026 108.800 0.220 0.000 2.479 193 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 193 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 193 G C 1.335 176.392 174.900 0.262 0.000 1.115 193 G CA 0.713 45.964 45.100 0.252 0.000 0.757 193 G HN 0.324 nan 8.290 nan 0.000 0.560 194 N N 0.277 119.116 118.700 0.231 0.000 2.573 194 N HA 0.029 4.770 4.740 0.001 0.000 0.187 194 N C 0.638 176.368 175.510 0.367 0.000 1.107 194 N CA -0.002 53.181 53.050 0.222 0.000 0.918 194 N CB 0.100 38.589 38.487 0.004 0.000 0.966 194 N HN 0.070 nan 8.380 nan 0.000 0.448 195 S N -0.226 115.698 115.700 0.374 0.000 2.575 195 S HA 0.236 4.707 4.470 0.001 0.000 0.295 195 S C 1.351 176.076 174.600 0.208 0.000 1.267 195 S CA 0.677 59.072 58.200 0.324 0.000 1.074 195 S CB 0.419 63.776 63.200 0.263 0.000 0.829 195 S HN 0.593 nan 8.310 nan 0.000 0.497 196 G N 2.955 111.859 108.800 0.173 0.000 2.176 196 G HA2 -0.246 3.715 3.960 0.001 0.000 0.232 196 G HA3 -0.246 3.715 3.960 0.001 0.000 0.232 196 G C 0.195 175.193 174.900 0.163 0.000 0.986 196 G CA -0.015 45.158 45.100 0.121 0.000 0.643 196 G HN 0.714 nan 8.290 nan 0.000 0.522 197 S N 0.701 116.533 115.700 0.220 0.000 2.560 197 S HA 0.496 4.967 4.470 0.001 0.000 0.284 197 S C 1.006 175.676 174.600 0.116 0.000 1.327 197 S CA 0.318 58.636 58.200 0.196 0.000 1.055 197 S CB 1.318 64.626 63.200 0.180 0.000 0.868 197 S HN 1.297 nan 8.310 nan 0.000 0.506 198 G N 1.549 110.417 108.800 0.114 0.000 2.415 198 G HA2 0.538 4.499 3.960 0.001 0.000 0.269 198 G HA3 0.538 4.499 3.960 0.001 0.000 0.269 198 G C -0.574 174.245 174.900 -0.135 0.000 1.209 198 G CA -0.604 44.450 45.100 -0.078 0.000 0.835 198 G HN 0.676 nan 8.290 nan 0.000 0.534 199 I N 1.460 121.798 120.570 -0.387 0.000 2.355 199 I HA 0.350 4.520 4.170 0.001 0.000 0.288 199 I C -0.906 174.942 176.117 -0.449 0.000 0.999 199 I CA -0.392 60.740 61.300 -0.280 0.000 1.163 199 I CB 1.302 39.134 38.000 -0.279 0.000 1.316 199 I HN 0.222 nan 8.210 nan 0.000 0.454 200 F N 4.628 124.515 119.950 -0.105 0.000 2.522 200 F HA 0.400 4.928 4.527 0.001 0.000 0.324 200 F C 0.452 176.211 175.800 -0.068 0.000 1.077 200 F CA -0.852 57.094 58.000 -0.090 0.000 0.944 200 F CB 1.341 40.264 39.000 -0.129 0.000 1.175 200 F HN 0.475 nan 8.300 nan 0.000 0.468 201 N N -0.798 117.983 118.700 0.135 0.000 2.448 201 N HA 0.169 4.910 4.740 0.001 0.000 0.274 201 N C 0.691 176.257 175.510 0.093 0.000 1.239 201 N CA -0.271 52.826 53.050 0.078 0.000 0.982 201 N CB 0.212 38.726 38.487 0.046 0.000 1.199 201 N HN 0.496 nan 8.380 nan 0.000 0.576 202 S N -1.382 114.354 115.700 0.061 0.000 2.507 202 S HA -0.110 4.361 4.470 0.001 0.000 0.235 202 S C 0.741 175.375 174.600 0.056 0.000 0.988 202 S CA 0.713 58.943 58.200 0.050 0.000 0.944 202 S CB -0.936 62.287 63.200 0.039 0.000 0.762 202 S HN 0.671 nan 8.310 nan 0.000 0.526 203 N N 0.841 119.582 118.700 0.069 0.000 2.398 203 N HA 0.297 5.038 4.740 0.001 0.000 0.188 203 N C 0.949 176.528 175.510 0.114 0.000 1.122 203 N CA 0.273 53.364 53.050 0.069 0.000 0.866 203 N CB 0.073 38.593 38.487 0.055 0.000 0.970 203 N HN 0.598 nan 8.380 nan 0.000 0.462 204 G N 1.030 109.927 108.800 0.161 0.000 2.143 204 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 204 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 204 G C -0.336 174.831 174.900 0.445 0.000 0.991 204 G CA -0.008 45.264 45.100 0.286 0.000 0.689 204 G HN 0.402 nan 8.290 nan 0.000 0.522 205 E N -0.655 119.732 120.200 0.311 0.000 2.216 205 E HA 0.547 4.898 4.350 0.001 0.000 0.279 205 E C 0.044 176.713 176.600 0.115 0.000 0.997 205 E CA -1.020 55.519 56.400 0.232 0.000 0.817 205 E CB 1.784 31.544 29.700 0.100 0.000 1.096 205 E HN 0.183 nan 8.360 nan 0.000 0.393 206 L N 4.515 125.695 121.223 -0.071 0.000 2.369 206 L HA 0.036 4.376 4.340 0.001 0.000 0.279 206 L C 0.410 177.110 176.870 -0.282 0.000 1.108 206 L CA 0.307 54.838 54.840 -0.515 0.000 0.852 206 L CB 0.936 42.718 42.059 -0.462 0.000 1.169 206 L HN 0.569 nan 8.230 nan 0.000 0.452 207 V N 2.051 121.788 119.914 -0.294 0.000 3.605 207 V HA 0.760 4.881 4.120 0.001 0.000 0.284 207 V C 0.619 176.603 176.094 -0.184 0.000 1.386 207 V CA 0.549 62.743 62.300 -0.177 0.000 1.053 207 V CB -0.307 31.446 31.823 -0.118 0.000 0.857 207 V HN 0.859 nan 8.190 nan 0.000 0.436 208 G N -0.094 108.559 108.800 -0.244 0.000 2.506 208 G HA2 0.595 4.555 3.960 0.001 0.000 0.292 208 G HA3 0.595 4.555 3.960 0.001 0.000 0.292 208 G C -2.044 172.727 174.900 -0.214 0.000 1.425 208 G CA -0.600 44.376 45.100 -0.206 0.000 0.788 208 G HN 0.042 nan 8.290 nan 0.000 0.490 209 I N 0.977 121.451 120.570 -0.159 0.000 2.498 209 I HA 0.280 4.451 4.170 0.001 0.000 0.290 209 I C -0.169 175.938 176.117 -0.016 0.000 1.032 209 I CA -0.717 60.526 61.300 -0.095 0.000 1.073 209 I CB 1.694 39.627 38.000 -0.112 0.000 1.251 209 I HN 0.765 nan 8.210 nan 0.000 0.426 210 H N 4.005 123.075 119.070 0.001 0.000 2.815 210 H HA 0.122 4.679 4.556 0.001 0.000 0.350 210 H C 0.628 176.010 175.328 0.090 0.000 1.080 210 H CA 0.999 57.107 56.048 0.100 0.000 1.433 210 H CB 1.237 31.088 29.762 0.147 0.000 1.432 210 H HN 0.636 nan 8.280 nan 0.000 0.592 211 S N 2.336 117.645 115.700 -0.650 0.000 3.066 211 S HA 0.306 4.777 4.470 0.001 0.000 0.235 211 S C -0.127 174.283 174.600 -0.317 0.000 0.995 211 S CA 0.550 58.588 58.200 -0.270 0.000 0.835 211 S CB -0.303 62.870 63.200 -0.045 0.000 0.814 211 S HN 0.893 nan 8.310 nan 0.000 0.594 212 S N -0.346 115.105 115.700 -0.415 0.000 2.715 212 S HA 0.485 4.956 4.470 0.001 0.000 0.284 212 S C -2.059 172.518 174.600 -0.040 0.000 1.216 212 S CA -1.030 57.082 58.200 -0.145 0.000 0.970 212 S CB 0.860 63.990 63.200 -0.116 0.000 1.273 212 S HN 0.340 nan 8.310 nan 0.000 0.509 213 K N 0.696 121.091 120.400 -0.007 0.000 2.207 213 K HA 0.786 5.107 4.320 0.001 0.000 0.255 213 K C -0.870 175.676 176.600 -0.091 0.000 0.941 213 K CA -0.729 55.548 56.287 -0.017 0.000 0.825 213 K CB 1.972 34.487 32.500 0.025 0.000 1.119 213 K HN 0.752 nan 8.250 nan 0.000 0.430 214 V N -1.701 118.130 119.914 -0.139 0.000 3.130 214 V HA 0.497 4.618 4.120 0.001 0.000 0.310 214 V C -0.009 175.981 176.094 -0.174 0.000 1.158 214 V CA -1.183 61.011 62.300 -0.177 0.000 1.029 214 V CB 1.589 33.261 31.823 -0.251 0.000 1.057 214 V HN 0.876 nan 8.190 nan 0.000 0.436 215 S N 1.011 116.619 115.700 -0.153 0.000 2.568 215 S HA 0.450 4.920 4.470 0.001 0.000 0.282 215 S C -0.377 174.164 174.600 -0.099 0.000 1.338 215 S CA 0.219 58.339 58.200 -0.133 0.000 1.045 215 S CB -0.058 63.072 63.200 -0.117 0.000 0.873 215 S HN 1.549 nan 8.310 nan 0.000 0.516 216 H N 1.608 120.519 119.070 -0.265 0.000 2.856 216 H HA 0.507 5.063 4.556 0.001 0.000 0.355 216 H C 0.548 175.684 175.328 -0.320 0.000 1.079 216 H CA -0.379 55.477 56.048 -0.320 0.000 1.240 216 H CB 0.450 29.933 29.762 -0.464 0.000 1.701 216 H HN 0.757 nan 8.280 nan 0.000 0.527 217 L N 1.377 122.207 121.223 -0.655 0.000 3.159 217 L HA -0.392 3.949 4.340 0.001 0.000 0.370 217 L C -0.102 176.608 176.870 -0.266 0.000 1.458 217 L CA 1.927 56.455 54.840 -0.520 0.000 3.093 217 L CB -1.417 40.273 42.059 -0.615 0.000 1.152 217 L HN 0.730 nan 8.230 nan 0.000 0.779 218 D N -2.159 118.135 120.400 -0.177 0.000 2.798 218 D HA 0.334 4.975 4.640 0.001 0.000 0.308 218 D C 0.412 176.681 176.300 -0.052 0.000 1.187 218 D CA -0.787 53.166 54.000 -0.078 0.000 1.033 218 D CB 0.513 41.304 40.800 -0.015 0.000 1.445 218 D HN -0.096 nan 8.370 nan 0.000 0.550 219 R N -0.365 120.111 120.500 -0.040 0.000 2.307 219 R HA 0.090 4.431 4.340 0.001 0.000 0.199 219 R C 0.357 176.617 176.300 -0.068 0.000 1.000 219 R CA 0.537 56.603 56.100 -0.057 0.000 1.023 219 R CB 0.059 30.326 30.300 -0.054 0.000 0.908 219 R HN 0.599 nan 8.270 nan 0.000 0.473 220 E N -0.705 119.461 120.200 -0.056 0.000 2.498 220 E HA 0.078 4.429 4.350 0.001 0.000 0.203 220 E C -0.372 175.994 176.600 -0.390 0.000 1.013 220 E CA 0.082 56.373 56.400 -0.180 0.000 0.927 220 E CB 0.467 30.053 29.700 -0.190 0.000 1.012 220 E HN 0.343 nan 8.360 nan 0.000 0.482 221 H N 0.295 119.287 119.070 -0.130 0.000 2.834 221 H HA 0.315 4.872 4.556 0.002 0.000 0.369 221 H C -0.234 174.936 175.328 -0.263 0.000 1.174 221 H CA -0.703 55.240 56.048 -0.175 0.000 1.165 221 H CB 1.402 31.050 29.762 -0.190 0.000 1.820 221 H HN -0.061 nan 8.280 nan 0.000 0.558 222 Q N 0.522 120.147 119.800 -0.292 0.000 2.615 222 Q HA 0.704 5.045 4.340 0.001 0.000 0.298 222 Q C -1.687 173.815 176.000 -0.830 0.000 1.023 222 Q CA -1.101 54.442 55.803 -0.433 0.000 0.768 222 Q CB 2.787 31.319 28.738 -0.343 0.000 1.500 222 Q HN 0.469 nan 8.270 nan 0.000 0.441 223 I N 0.119 120.292 120.570 -0.662 0.000 3.093 223 I HA 0.372 4.543 4.170 0.001 0.000 0.308 223 I C -1.676 174.262 176.117 -0.300 0.000 1.303 223 I CA -0.670 60.209 61.300 -0.702 0.000 0.975 223 I CB 2.663 40.102 38.000 -0.933 0.000 1.286 223 I HN 0.746 nan 8.210 nan 0.000 0.459 224 N N 2.850 121.429 118.700 -0.201 0.000 2.525 224 N HA 0.212 4.953 4.740 0.001 0.000 0.271 224 N C -1.651 173.502 175.510 -0.595 0.000 1.194 224 N CA 0.039 52.924 53.050 -0.274 0.000 0.964 224 N CB 1.017 39.291 38.487 -0.354 0.000 1.126 224 N HN 0.502 nan 8.380 nan 0.000 0.452 225 Y N -0.312 119.681 120.300 -0.513 0.000 2.442 225 Y HA 0.591 5.142 4.550 0.002 0.000 0.344 225 Y C -0.285 175.471 175.900 -0.240 0.000 0.976 225 Y CA -0.676 57.181 58.100 -0.406 0.000 1.040 225 Y CB 1.320 39.624 38.460 -0.260 0.000 1.228 225 Y HN 0.544 nan 8.280 nan 0.000 0.451 226 G N 2.786 111.102 108.800 -0.806 0.000 2.733 226 G HA2 0.568 4.529 3.960 0.001 0.000 0.288 226 G HA3 0.568 4.529 3.960 0.001 0.000 0.288 226 G C -2.108 172.348 174.900 -0.741 0.000 1.373 226 G CA -0.979 43.834 45.100 -0.478 0.000 0.895 226 G HN 0.560 nan 8.290 nan 0.000 0.479 227 V N 0.709 120.379 119.914 -0.406 0.000 2.347 227 V HA 0.624 4.745 4.120 0.001 0.000 0.280 227 V C 1.056 177.027 176.094 -0.206 0.000 1.021 227 V CA -0.288 61.834 62.300 -0.298 0.000 0.847 227 V CB 0.911 32.599 31.823 -0.225 0.000 0.990 227 V HN 0.974 nan 8.190 nan 0.000 0.444 228 G N 4.506 113.216 108.800 -0.151 0.000 2.503 228 G HA2 0.447 4.408 3.960 0.001 0.000 0.257 228 G HA3 0.447 4.408 3.960 0.001 0.000 0.257 228 G C -0.023 174.809 174.900 -0.113 0.000 1.214 228 G CA -0.639 44.394 45.100 -0.113 0.000 0.839 228 G HN 0.571 nan 8.290 nan 0.000 0.559 229 I N 2.806 123.311 120.570 -0.108 0.000 2.227 229 I HA 0.161 4.332 4.170 0.001 0.000 0.297 229 I C 1.333 177.423 176.117 -0.044 0.000 1.173 229 I CA -0.174 61.068 61.300 -0.095 0.000 1.356 229 I CB -0.540 37.402 38.000 -0.097 0.000 1.485 229 I HN 0.422 nan 8.210 nan 0.000 0.604 230 G N 3.936 112.725 108.800 -0.019 0.000 2.525 230 G HA2 0.132 4.093 3.960 0.001 0.000 0.287 230 G HA3 0.132 4.093 3.960 0.001 0.000 0.287 230 G C 0.980 175.908 174.900 0.047 0.000 1.350 230 G CA -0.403 44.710 45.100 0.021 0.000 1.039 230 G HN 0.440 nan 8.290 nan 0.000 0.513 231 N N -1.105 117.637 118.700 0.069 0.000 2.069 231 N HA -0.188 4.553 4.740 0.001 0.000 0.191 231 N C 1.766 177.350 175.510 0.124 0.000 1.031 231 N CA 1.456 54.555 53.050 0.081 0.000 0.852 231 N CB -0.488 38.048 38.487 0.082 0.000 1.018 231 N HN 0.564 nan 8.380 nan 0.000 0.423 232 Y N 1.973 122.300 120.300 0.044 0.000 2.163 232 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 232 Y C 2.377 178.357 175.900 0.133 0.000 1.136 232 Y CA 0.955 59.100 58.100 0.074 0.000 1.147 232 Y CB -0.523 37.983 38.460 0.075 0.000 0.987 232 Y HN -0.216 nan 8.280 nan 0.000 0.509 233 V N 0.677 120.642 119.914 0.085 0.000 2.343 233 V HA -0.311 3.810 4.120 0.001 0.000 0.247 233 V C 2.364 178.498 176.094 0.067 0.000 1.051 233 V CA 2.352 64.690 62.300 0.063 0.000 1.036 233 V CB -0.695 31.061 31.823 -0.112 0.000 0.654 233 V HN 0.300 nan 8.190 nan 0.000 0.451 234 K N 0.380 120.790 120.400 0.016 0.000 2.057 234 K HA -0.193 4.128 4.320 0.001 0.000 0.207 234 K C 2.352 178.947 176.600 -0.008 0.000 1.049 234 K CA 1.514 57.806 56.287 0.009 0.000 0.931 234 K CB -0.330 32.172 32.500 0.004 0.000 0.714 234 K HN 0.254 nan 8.250 nan 0.000 0.440 235 R N 0.419 120.895 120.500 -0.039 0.000 2.073 235 R HA -0.105 4.236 4.340 0.001 0.000 0.234 235 R C 1.887 178.111 176.300 -0.125 0.000 1.134 235 R CA 1.586 57.643 56.100 -0.071 0.000 0.952 235 R CB -0.237 30.024 30.300 -0.065 0.000 0.850 235 R HN 0.239 nan 8.270 nan 0.000 0.433 236 I N 1.071 121.512 120.570 -0.213 0.000 2.315 236 I HA -0.223 3.948 4.170 0.001 0.000 0.248 236 I C 2.433 178.450 176.117 -0.166 0.000 1.117 236 I CA 0.967 62.094 61.300 -0.287 0.000 1.404 236 I CB -0.887 36.781 38.000 -0.553 0.000 1.071 236 I HN 0.210 nan 8.210 nan 0.000 0.419 237 I N 1.063 121.636 120.570 0.004 0.000 2.179 237 I HA -0.327 3.844 4.170 0.001 0.000 0.242 237 I C 2.207 178.310 176.117 -0.023 0.000 1.088 237 I CA 1.298 62.620 61.300 0.036 0.000 1.357 237 I CB -0.417 37.635 38.000 0.085 0.000 1.051 237 I HN 0.245 nan 8.210 nan 0.000 0.409 238 N N 0.873 119.557 118.700 -0.028 0.000 2.149 238 N HA -0.236 4.505 4.740 0.001 0.000 0.188 238 N C 1.687 177.170 175.510 -0.046 0.000 1.019 238 N CA 1.682 54.713 53.050 -0.031 0.000 0.857 238 N CB -0.327 38.145 38.487 -0.025 0.000 0.997 238 N HN 0.601 nan 8.380 nan 0.000 0.426 239 E N 0.438 120.597 120.200 -0.069 0.000 2.158 239 E HA -0.037 4.314 4.350 0.001 0.000 0.191 239 E C 1.066 177.617 176.600 -0.082 0.000 0.982 239 E CA 0.852 57.207 56.400 -0.074 0.000 0.823 239 E CB 0.078 29.724 29.700 -0.089 0.000 0.766 239 E HN 0.140 nan 8.360 nan 0.000 0.468 240 K N 0.352 120.689 120.400 -0.105 0.000 2.353 240 K HA 0.123 4.444 4.320 0.001 0.000 0.195 240 K C 0.358 176.913 176.600 -0.074 0.000 1.031 240 K CA -0.300 55.924 56.287 -0.105 0.000 1.079 240 K CB 0.127 32.527 32.500 -0.167 0.000 0.857 240 K HN 0.019 nan 8.250 nan 0.000 0.535 241 N N 3.281 121.949 118.700 -0.054 0.000 2.441 241 N HA -0.071 4.670 4.740 0.001 0.000 0.251 241 N C -0.278 175.210 175.510 -0.035 0.000 1.242 241 N CA 0.682 53.709 53.050 -0.037 0.000 0.898 241 N CB 0.546 39.019 38.487 -0.023 0.000 1.100 241 N HN 0.293 nan 8.380 nan 0.000 0.443 242 E N 0.000 120.179 120.200 -0.034 0.000 2.725 242 E HA 0.000 4.351 4.350 0.001 0.000 0.291 242 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 242 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440