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 1cer_1_P DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGXVEVALI NDLTXDNKTL AHLLKYDSIY DATA SEQUENCE HRFPGEVAYD DQYLYVDGKA IRATAVKDPK EIPWAEAGVG VVIESTGVFT DATA SEQUENCE DADKAKAHLE GGAKKVIITA PKGEDITIVM GVNHEAYPSR HHIISNASCT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPXH KDLRRARAAA DATA SEQUENCE INIIPTTTGA AKATALVLPS LKGRFDGMAL RVPTATGSIS DITALLKREV DATA SEQUENCE TAEEVNAALK AAAEGPLKGI LAYTEDEIVL QDIVMDPHSS IVDAKLTKAL DATA SEQUENCE XGNMVKVFAW YDNEWGYANR VADLVELVLR KGV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 0.790 121.199 120.400 0.015 0.000 2.208 2 K HA 0.886 5.205 4.320 -0.002 0.000 0.247 2 K C -1.037 175.563 176.600 -0.001 0.000 0.953 2 K CA -0.995 55.304 56.287 0.019 0.000 0.837 2 K CB 2.545 35.074 32.500 0.048 0.000 1.131 2 K HN 0.626 nan 8.250 nan 0.000 0.431 3 V N 1.304 121.216 119.914 -0.003 0.000 2.567 3 V HA 0.452 4.571 4.120 -0.002 0.000 0.289 3 V C 0.499 176.591 176.094 -0.004 0.000 1.049 3 V CA -0.448 61.831 62.300 -0.036 0.000 0.969 3 V CB 1.469 33.273 31.823 -0.032 0.000 0.995 3 V HN 0.944 nan 8.190 nan 0.000 0.471 4 G N 3.668 112.402 108.800 -0.110 0.000 2.481 4 G HA2 0.777 4.736 3.960 -0.002 0.000 0.315 4 G HA3 0.777 4.736 3.960 -0.002 0.000 0.315 4 G C -1.237 173.607 174.900 -0.094 0.000 1.231 4 G CA -0.608 44.471 45.100 -0.035 0.000 0.968 4 G HN 0.582 nan 8.290 nan 0.000 0.482 5 I N 1.328 121.988 120.570 0.151 0.000 2.447 5 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 5 I C -1.000 175.282 176.117 0.274 0.000 1.023 5 I CA -0.903 60.485 61.300 0.148 0.000 1.083 5 I CB 2.350 40.472 38.000 0.203 0.000 1.245 5 I HN 0.311 nan 8.210 nan 0.000 0.434 6 N N 4.567 123.411 118.700 0.240 0.000 2.444 6 N HA 0.596 5.335 4.740 -0.002 0.000 0.262 6 N C -0.165 175.494 175.510 0.248 0.000 0.974 6 N CA 0.111 53.357 53.050 0.327 0.000 0.933 6 N CB 1.466 40.218 38.487 0.440 0.000 1.137 6 N HN 0.850 nan 8.380 nan 0.000 0.498 7 G N 3.168 112.103 108.800 0.225 0.000 2.894 7 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.263 7 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.263 7 G C -0.471 174.583 174.900 0.257 0.000 1.013 7 G CA -0.730 44.486 45.100 0.193 0.000 1.226 7 G HN 0.508 nan 8.290 nan 0.000 0.563 8 F N 2.995 122.972 119.950 0.044 0.000 2.783 8 F HA 0.460 4.987 4.527 -0.002 0.000 0.338 8 F C 1.269 177.085 175.800 0.026 0.000 1.178 8 F CA -0.107 57.907 58.000 0.023 0.000 1.343 8 F CB -0.361 38.626 39.000 -0.022 0.000 1.496 8 F HN 0.527 nan 8.300 nan 0.000 0.583 9 G N 0.951 109.774 108.800 0.038 0.000 2.829 9 G HA2 0.110 4.069 3.960 -0.002 0.000 0.173 9 G HA3 0.110 4.069 3.960 -0.002 0.000 0.173 9 G C 1.225 176.095 174.900 -0.050 0.000 1.476 9 G CA -0.326 44.761 45.100 -0.022 0.000 1.072 9 G HN 0.107 nan 8.290 nan 0.000 0.577 10 R N -0.625 119.882 120.500 0.012 0.000 2.080 10 R HA -0.032 4.307 4.340 -0.002 0.000 0.236 10 R C 2.456 178.808 176.300 0.088 0.000 1.137 10 R CA 0.853 56.987 56.100 0.056 0.000 0.943 10 R CB -0.987 29.365 30.300 0.086 0.000 0.846 10 R HN 0.391 nan 8.270 nan 0.000 0.431 11 I N -0.008 120.618 120.570 0.093 0.000 2.252 11 I HA -0.094 4.075 4.170 -0.002 0.000 0.245 11 I C 2.415 178.599 176.117 0.112 0.000 1.102 11 I CA 1.411 62.788 61.300 0.128 0.000 1.385 11 I CB -1.804 36.291 38.000 0.157 0.000 1.064 11 I HN 0.210 nan 8.210 nan 0.000 0.414 12 G N 1.184 110.045 108.800 0.102 0.000 2.476 12 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 12 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 12 G C 1.890 176.862 174.900 0.119 0.000 1.164 12 G CA 0.496 45.691 45.100 0.158 0.000 0.768 12 G HN 0.330 nan 8.290 nan 0.000 0.560 13 R N -0.566 119.847 120.500 -0.146 0.000 2.092 13 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 13 R C 2.758 179.105 176.300 0.078 0.000 1.119 13 R CA 1.177 57.116 56.100 -0.268 0.000 0.970 13 R CB -0.271 29.698 30.300 -0.552 0.000 0.864 13 R HN 0.249 nan 8.270 nan 0.000 0.440 14 Q N 0.377 120.239 119.800 0.104 0.000 2.079 14 Q HA -0.075 4.264 4.340 -0.002 0.000 0.200 14 Q C 2.197 178.189 176.000 -0.014 0.000 0.974 14 Q CA 1.187 57.059 55.803 0.115 0.000 0.840 14 Q CB -0.334 28.465 28.738 0.100 0.000 0.898 14 Q HN 0.110 nan 8.270 nan 0.000 0.430 15 V N 0.412 120.341 119.914 0.025 0.000 2.287 15 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 15 V C 1.914 178.065 176.094 0.094 0.000 1.053 15 V CA 1.905 64.203 62.300 -0.003 0.000 1.027 15 V CB -0.711 31.132 31.823 0.033 0.000 0.646 15 V HN 0.323 nan 8.190 nan 0.000 0.447 16 F N 1.163 121.171 119.950 0.096 0.000 2.126 16 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 16 F C 2.607 178.520 175.800 0.189 0.000 1.096 16 F CA 1.889 59.987 58.000 0.164 0.000 1.255 16 F CB -0.276 38.890 39.000 0.277 0.000 0.997 16 F HN -0.056 nan 8.300 nan 0.000 0.479 17 R N 0.138 120.905 120.500 0.445 0.000 2.096 17 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 17 R C 2.246 178.678 176.300 0.221 0.000 1.127 17 R CA 1.943 58.314 56.100 0.452 0.000 0.968 17 R CB -0.447 30.165 30.300 0.520 0.000 0.861 17 R HN 0.395 nan 8.270 nan 0.000 0.440 18 I N 0.455 121.047 120.570 0.036 0.000 2.193 18 I HA -0.262 3.907 4.170 -0.002 0.000 0.240 18 I C 2.176 178.249 176.117 -0.073 0.000 1.084 18 I CA 1.120 62.369 61.300 -0.085 0.000 1.365 18 I CB -0.242 37.578 38.000 -0.301 0.000 1.064 18 I HN 0.118 nan 8.210 nan 0.000 0.410 19 L N 0.014 121.178 121.223 -0.098 0.000 2.079 19 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 19 L C 2.713 179.508 176.870 -0.125 0.000 1.081 19 L CA 1.554 56.325 54.840 -0.116 0.000 0.752 19 L CB -0.867 41.121 42.059 -0.118 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.433 20 H N 0.071 118.973 119.070 -0.280 0.000 2.353 20 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 20 H C 2.433 177.710 175.328 -0.085 0.000 1.090 20 H CA 1.704 57.597 56.048 -0.258 0.000 1.327 20 H CB 0.104 29.657 29.762 -0.348 0.000 1.383 20 H HN 0.346 nan 8.280 nan 0.000 0.508 21 S N -0.405 115.296 115.700 0.001 0.000 2.515 21 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 21 S C 1.922 176.476 174.600 -0.076 0.000 0.987 21 S CA 0.459 58.640 58.200 -0.032 0.000 0.936 21 S CB 0.009 63.237 63.200 0.047 0.000 0.766 21 S HN 0.411 nan 8.310 nan 0.000 0.528 22 R N 1.009 121.454 120.500 -0.091 0.000 2.210 22 R HA 0.366 4.705 4.340 -0.002 0.000 0.203 22 R C 1.186 177.428 176.300 -0.098 0.000 1.010 22 R CA 0.520 56.569 56.100 -0.086 0.000 1.008 22 R CB 0.009 30.258 30.300 -0.084 0.000 0.923 22 R HN 0.564 nan 8.270 nan 0.000 0.469 26 E N 2.465 122.648 120.200 -0.029 0.000 2.167 26 E HA 0.673 5.022 4.350 -0.002 0.000 0.284 26 E C -0.711 175.906 176.600 0.028 0.000 1.016 26 E CA -0.394 56.010 56.400 0.006 0.000 0.817 26 E CB 1.832 31.545 29.700 0.023 0.000 1.080 26 E HN 0.757 nan 8.360 nan 0.000 0.397 27 V N 1.934 121.884 119.914 0.060 0.000 2.394 27 V HA 0.567 4.686 4.120 -0.002 0.000 0.282 27 V C 1.164 177.345 176.094 0.146 0.000 1.031 27 V CA 0.409 62.777 62.300 0.113 0.000 0.881 27 V CB 0.959 32.895 31.823 0.189 0.000 0.982 27 V HN 0.999 nan 8.190 nan 0.000 0.451 28 A N 4.903 127.805 122.820 0.137 0.000 2.035 28 A HA 0.532 4.851 4.320 -0.002 0.000 0.208 28 A C 0.213 177.880 177.584 0.139 0.000 1.206 28 A CA 0.449 52.569 52.037 0.139 0.000 0.773 28 A CB 0.311 19.388 19.000 0.128 0.000 0.878 28 A HN 0.627 nan 8.150 nan 0.000 0.469 29 L N -0.596 120.728 121.223 0.169 0.000 2.445 29 L HA 0.722 5.061 4.340 -0.002 0.000 0.262 29 L C -1.728 175.226 176.870 0.139 0.000 0.974 29 L CA -0.420 54.493 54.840 0.122 0.000 0.822 29 L CB 2.009 44.147 42.059 0.131 0.000 1.339 29 L HN 0.178 nan 8.230 nan 0.000 0.409 30 I N 3.377 123.923 120.570 -0.041 0.000 2.582 30 I HA 0.505 4.674 4.170 -0.002 0.000 0.292 30 I C -0.998 175.030 176.117 -0.148 0.000 1.066 30 I CA -0.506 60.713 61.300 -0.134 0.000 1.053 30 I CB 2.174 39.868 38.000 -0.510 0.000 1.241 30 I HN 0.679 nan 8.210 nan 0.000 0.421 31 N N 3.832 122.509 118.700 -0.039 0.000 2.229 31 N HA 0.536 5.275 4.740 -0.002 0.000 0.298 31 N C -1.641 173.885 175.510 0.026 0.000 1.114 31 N CA -0.367 52.651 53.050 -0.052 0.000 0.776 31 N CB 2.354 40.807 38.487 -0.057 0.000 1.501 31 N HN 0.701 nan 8.380 nan 0.000 0.474 32 D N 1.140 121.550 120.400 0.017 0.000 3.145 32 D HA 0.271 4.910 4.640 -0.002 0.000 0.345 32 D C -0.753 175.569 176.300 0.036 0.000 1.391 32 D CA -0.267 53.773 54.000 0.066 0.000 0.930 32 D CB 0.619 41.477 40.800 0.096 0.000 1.451 32 D HN 0.444 nan 8.370 nan 0.000 0.555 33 L N 0.856 122.102 121.223 0.038 0.000 3.014 33 L HA 0.271 4.610 4.340 -0.002 0.000 0.263 33 L C 0.742 177.618 176.870 0.011 0.000 1.207 33 L CA 0.087 54.940 54.840 0.021 0.000 1.017 33 L CB 1.049 43.122 42.059 0.023 0.000 1.360 33 L HN 0.189 nan 8.230 nan 0.000 0.560 37 N N -0.015 118.655 118.700 -0.051 0.000 2.149 37 N HA -0.212 4.527 4.740 -0.002 0.000 0.188 37 N C 1.462 176.756 175.510 -0.359 0.000 1.019 37 N CA 0.937 53.931 53.050 -0.094 0.000 0.857 37 N CB -0.010 38.532 38.487 0.091 0.000 0.997 37 N HN 0.424 nan 8.380 nan 0.000 0.426 38 K N 1.022 121.116 120.400 -0.510 0.000 2.044 38 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 38 K C 1.771 178.134 176.600 -0.394 0.000 1.049 38 K CA 1.720 57.500 56.287 -0.845 0.000 0.927 38 K CB -0.072 32.209 32.500 -0.365 0.000 0.713 38 K HN 0.104 nan 8.250 nan 0.000 0.443 39 T N 1.983 116.427 114.554 -0.183 0.000 2.746 39 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 39 T C 1.873 176.576 174.700 0.005 0.000 1.039 39 T CA 1.375 63.448 62.100 -0.045 0.000 1.142 39 T CB -0.167 68.690 68.868 -0.018 0.000 0.866 39 T HN 0.167 nan 8.240 nan 0.000 0.444 40 L N 0.814 122.030 121.223 -0.011 0.000 2.046 40 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 40 L C 3.082 179.991 176.870 0.064 0.000 1.077 40 L CA 1.293 56.196 54.840 0.105 0.000 0.747 40 L CB -0.728 41.373 42.059 0.070 0.000 0.896 40 L HN 0.258 nan 8.230 nan 0.000 0.432 41 A N -0.609 122.169 122.820 -0.069 0.000 1.898 41 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 41 A C 2.128 179.691 177.584 -0.035 0.000 1.181 41 A CA 1.896 53.885 52.037 -0.081 0.000 0.620 41 A CB -0.800 18.116 19.000 -0.140 0.000 0.819 41 A HN 0.508 nan 8.150 nan 0.000 0.442 42 H N -0.246 118.769 119.070 -0.092 0.000 2.389 42 H HA 0.066 4.621 4.556 -0.002 0.000 0.299 42 H C 1.696 177.050 175.328 0.043 0.000 1.081 42 H CA 1.697 57.750 56.048 0.008 0.000 1.345 42 H CB -0.198 29.584 29.762 0.034 0.000 1.393 42 H HN 0.347 nan 8.280 nan 0.000 0.520 43 L N -0.461 120.766 121.223 0.006 0.000 2.141 43 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 43 L C 2.202 178.997 176.870 -0.125 0.000 1.094 43 L CA 0.702 55.504 54.840 -0.063 0.000 0.763 43 L CB -0.240 41.799 42.059 -0.032 0.000 0.908 43 L HN 0.335 nan 8.230 nan 0.000 0.437 44 L N -0.040 121.098 121.223 -0.142 0.000 2.095 44 L HA -0.151 4.188 4.340 -0.002 0.000 0.204 44 L C 2.468 179.264 176.870 -0.124 0.000 1.080 44 L CA 1.726 56.449 54.840 -0.195 0.000 0.759 44 L CB -0.530 41.374 42.059 -0.260 0.000 0.914 44 L HN 0.052 nan 8.230 nan 0.000 0.439 45 K N -1.287 119.011 120.400 -0.170 0.000 2.026 45 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 45 K C -0.319 176.113 176.600 -0.279 0.000 1.048 45 K CA 1.140 57.294 56.287 -0.222 0.000 0.929 45 K CB -0.110 32.145 32.500 -0.409 0.000 0.713 45 K HN 0.232 nan 8.250 nan 0.000 0.439 46 Y N 0.971 121.208 120.300 -0.104 0.000 2.342 46 Y HA 0.244 4.794 4.550 -0.001 0.000 0.338 46 Y C -0.586 175.264 175.900 -0.083 0.000 0.965 46 Y CA -1.511 56.526 58.100 -0.105 0.000 1.159 46 Y CB 1.275 39.574 38.460 -0.269 0.000 1.157 46 Y HN 0.008 nan 8.280 nan 0.000 0.486 47 D N 1.387 121.875 120.400 0.146 0.000 2.502 47 D HA 0.198 4.837 4.640 -0.002 0.000 0.249 47 D C 0.178 176.448 176.300 -0.051 0.000 1.092 47 D CA -0.167 53.859 54.000 0.043 0.000 0.839 47 D CB 1.902 42.749 40.800 0.078 0.000 1.264 47 D HN 0.514 nan 8.370 nan 0.000 0.511 48 S N 2.733 118.381 115.700 -0.086 0.000 2.442 48 S HA -0.081 4.388 4.470 -0.002 0.000 0.236 48 S C 1.783 176.162 174.600 -0.369 0.000 1.007 48 S CA 0.760 58.880 58.200 -0.134 0.000 0.965 48 S CB 0.252 63.406 63.200 -0.077 0.000 0.773 48 S HN 0.589 nan 8.310 nan 0.000 0.504 49 I N -1.443 118.820 120.570 -0.511 0.000 3.039 49 I HA 0.078 4.247 4.170 -0.002 0.000 0.270 49 I C 0.967 176.481 176.117 -1.006 0.000 1.150 49 I CA 0.678 61.500 61.300 -0.797 0.000 1.448 49 I CB 0.213 37.650 38.000 -0.939 0.000 1.197 49 I HN 0.186 nan 8.210 nan 0.000 0.450 50 Y N -0.442 119.622 120.300 -0.393 0.000 2.467 50 Y HA 0.306 4.855 4.550 -0.001 0.000 0.250 50 Y C 0.605 176.376 175.900 -0.215 0.000 1.155 50 Y CA -0.693 57.206 58.100 -0.335 0.000 1.249 50 Y CB -0.739 37.552 38.460 -0.282 0.000 1.146 50 Y HN 0.138 nan 8.280 nan 0.000 0.524 51 H N -1.352 117.746 119.070 0.047 0.000 1.452 51 H HA -0.238 4.317 4.556 -0.002 0.000 0.090 51 H C 0.504 175.895 175.328 0.105 0.000 1.012 51 H CA 0.019 56.104 56.048 0.062 0.000 1.901 51 H CB -0.605 29.172 29.762 0.024 0.000 2.257 51 H HN 0.174 nan 8.280 nan 0.000 0.961 52 R N 0.866 121.527 120.500 0.267 0.000 2.537 52 R HA 0.163 4.502 4.340 -0.002 0.000 0.280 52 R C -0.546 175.830 176.300 0.126 0.000 1.058 52 R CA -0.179 56.024 56.100 0.171 0.000 1.057 52 R CB 0.158 30.535 30.300 0.129 0.000 0.973 52 R HN 0.310 nan 8.270 nan 0.000 0.438 53 F N 7.306 127.266 119.950 0.017 0.000 2.541 53 F HA 0.198 4.724 4.527 -0.002 0.000 0.378 53 F C -1.627 174.199 175.800 0.045 0.000 1.068 53 F CA -2.281 55.745 58.000 0.043 0.000 1.199 53 F CB 0.799 39.809 39.000 0.016 0.000 1.091 53 F HN 0.441 nan 8.300 nan 0.000 0.555 54 P HA 0.336 nan 4.420 nan 0.000 0.231 54 P C -0.414 176.586 177.300 -0.500 0.000 1.811 54 P CA 0.132 62.983 63.100 -0.415 0.000 1.051 54 P CB 0.193 31.725 31.700 -0.280 0.000 1.951 55 G N 0.805 109.454 108.800 -0.252 0.000 2.451 55 G HA2 0.262 4.221 3.960 -0.002 0.000 0.292 55 G HA3 0.262 4.221 3.960 -0.002 0.000 0.292 55 G C -1.678 173.418 174.900 0.327 0.000 1.427 55 G CA -0.544 44.627 45.100 0.118 0.000 0.792 55 G HN 0.003 nan 8.290 nan 0.000 0.498 56 E N 0.026 120.402 120.200 0.293 0.000 2.200 56 E HA 0.518 4.867 4.350 -0.002 0.000 0.283 56 E C -0.352 176.389 176.600 0.236 0.000 1.015 56 E CA -0.330 56.203 56.400 0.221 0.000 0.819 56 E CB 1.787 31.578 29.700 0.152 0.000 1.081 56 E HN 0.305 nan 8.360 nan 0.000 0.397 57 V N 1.934 121.955 119.914 0.177 0.000 2.495 57 V HA 0.822 4.941 4.120 -0.002 0.000 0.298 57 V C 0.114 176.314 176.094 0.176 0.000 1.031 57 V CA -0.599 61.772 62.300 0.118 0.000 0.871 57 V CB 1.498 33.316 31.823 -0.008 0.000 0.988 57 V HN 0.792 nan 8.190 nan 0.000 0.432 58 A N 4.143 127.121 122.820 0.263 0.000 2.548 58 A HA 1.092 5.411 4.320 -0.002 0.000 0.291 58 A C -1.453 176.466 177.584 0.559 0.000 1.204 58 A CA -0.571 51.676 52.037 0.350 0.000 0.692 58 A CB 2.240 21.361 19.000 0.202 0.000 1.296 58 A HN 1.687 nan 8.150 nan 0.000 0.433 59 Y N -1.264 119.248 120.300 0.353 0.000 2.774 59 Y HA 0.670 5.219 4.550 -0.001 0.000 0.346 59 Y C -1.677 174.413 175.900 0.317 0.000 1.222 59 Y CA -0.789 57.498 58.100 0.312 0.000 1.088 59 Y CB 0.684 39.205 38.460 0.102 0.000 1.354 59 Y HN 0.971 nan 8.280 nan 0.000 0.455 60 D N -0.673 119.773 120.400 0.076 0.000 2.664 60 D HA 0.182 4.821 4.640 -0.002 0.000 0.292 60 D C -0.522 175.866 176.300 0.146 0.000 1.214 60 D CA -0.424 53.579 54.000 0.004 0.000 0.932 60 D CB 1.300 42.206 40.800 0.177 0.000 1.420 60 D HN 0.594 nan 8.370 nan 0.000 0.471 61 D N -0.461 120.001 120.400 0.103 0.000 2.411 61 D HA -0.105 4.534 4.640 -0.002 0.000 0.226 61 D C 0.806 177.118 176.300 0.021 0.000 0.988 61 D CA 1.234 55.284 54.000 0.084 0.000 0.938 61 D CB 0.405 41.238 40.800 0.055 0.000 0.883 61 D HN 0.404 nan 8.370 nan 0.000 0.525 62 Q N -1.873 117.932 119.800 0.008 0.000 2.101 62 Q HA 0.104 4.443 4.340 -0.002 0.000 0.236 62 Q C -0.387 175.300 176.000 -0.521 0.000 0.772 62 Q CA 0.018 55.682 55.803 -0.232 0.000 0.944 62 Q CB 1.484 30.074 28.738 -0.246 0.000 1.171 62 Q HN 0.189 nan 8.270 nan 0.000 0.463 63 Y N -0.173 120.035 120.300 -0.153 0.000 2.615 63 Y HA 0.485 5.035 4.550 -0.002 0.000 0.341 63 Y C -0.484 175.148 175.900 -0.447 0.000 1.089 63 Y CA -0.930 56.965 58.100 -0.342 0.000 1.049 63 Y CB 1.614 39.757 38.460 -0.529 0.000 1.296 63 Y HN -0.150 nan 8.280 nan 0.000 0.470 64 L N 1.100 122.149 121.223 -0.288 0.000 2.365 64 L HA 0.498 4.837 4.340 -0.002 0.000 0.267 64 L C -1.512 175.103 176.870 -0.426 0.000 1.033 64 L CA -1.073 53.631 54.840 -0.228 0.000 0.802 64 L CB 1.577 43.517 42.059 -0.198 0.000 1.267 64 L HN 0.647 nan 8.230 nan 0.000 0.457 65 Y N 0.205 120.561 120.300 0.092 0.000 2.322 65 Y HA 0.341 4.890 4.550 -0.002 0.000 0.324 65 Y C -0.443 175.502 175.900 0.075 0.000 1.027 65 Y CA -0.678 57.473 58.100 0.086 0.000 1.179 65 Y CB 1.833 40.336 38.460 0.072 0.000 1.136 65 Y HN 0.019 nan 8.280 nan 0.000 0.449 66 V N 3.843 123.890 119.914 0.222 0.000 2.293 66 V HA 0.259 4.378 4.120 -0.002 0.000 0.275 66 V C -0.311 175.962 176.094 0.298 0.000 1.021 66 V CA -0.836 61.576 62.300 0.187 0.000 0.815 66 V CB 0.849 32.721 31.823 0.081 0.000 1.025 66 V HN 0.883 nan 8.190 nan 0.000 0.448 67 D N 4.307 124.881 120.400 0.290 0.000 2.907 67 D HA -0.190 4.449 4.640 -0.002 0.000 0.226 67 D C 1.310 177.732 176.300 0.203 0.000 1.141 67 D CA 1.750 55.906 54.000 0.258 0.000 0.779 67 D CB -1.125 39.871 40.800 0.326 0.000 1.095 67 D HN 1.223 nan 8.370 nan 0.000 0.430 68 G N -0.992 107.925 108.800 0.195 0.000 2.317 68 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.227 68 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.227 68 G C 0.439 175.465 174.900 0.210 0.000 1.042 68 G CA 0.437 45.629 45.100 0.153 0.000 0.623 68 G HN 0.399 nan 8.290 nan 0.000 0.509 69 K N 1.780 122.317 120.400 0.229 0.000 2.401 69 K HA 0.625 4.944 4.320 -0.002 0.000 0.278 69 K C 0.622 177.355 176.600 0.223 0.000 1.018 69 K CA 0.769 57.181 56.287 0.208 0.000 0.981 69 K CB 1.125 33.759 32.500 0.223 0.000 0.933 69 K HN 0.759 nan 8.250 nan 0.000 0.477 70 A N 3.918 126.821 122.820 0.139 0.000 2.309 70 A HA 0.592 4.911 4.320 -0.002 0.000 0.298 70 A C -0.485 177.149 177.584 0.084 0.000 1.165 70 A CA -0.551 51.486 52.037 -0.000 0.000 0.821 70 A CB 0.124 19.006 19.000 -0.196 0.000 1.102 70 A HN 0.705 nan 8.150 nan 0.000 0.500 71 I N 2.896 123.523 120.570 0.096 0.000 2.503 71 I HA 0.249 4.418 4.170 -0.002 0.000 0.282 71 I C -0.010 176.157 176.117 0.084 0.000 1.059 71 I CA -0.925 60.445 61.300 0.117 0.000 1.081 71 I CB 1.344 39.390 38.000 0.077 0.000 1.210 71 I HN 0.587 nan 8.210 nan 0.000 0.450 72 R N 3.799 124.355 120.500 0.093 0.000 2.583 72 R HA 0.425 4.764 4.340 -0.002 0.000 0.274 72 R C -0.398 175.764 176.300 -0.231 0.000 0.998 72 R CA 0.178 56.150 56.100 -0.214 0.000 1.081 72 R CB 0.751 30.945 30.300 -0.176 0.000 0.940 72 R HN 0.784 nan 8.270 nan 0.000 0.413 73 A N 2.409 125.040 122.820 -0.315 0.000 2.422 73 A HA 0.668 4.987 4.320 -0.002 0.000 0.302 73 A C -0.622 176.819 177.584 -0.239 0.000 1.041 73 A CA -0.500 51.379 52.037 -0.263 0.000 0.708 73 A CB 1.597 20.445 19.000 -0.254 0.000 1.257 73 A HN 0.745 nan 8.150 nan 0.000 0.414 74 T N -1.528 112.903 114.554 -0.205 0.000 2.864 74 T HA 0.765 5.114 4.350 -0.002 0.000 0.299 74 T C -0.350 174.280 174.700 -0.116 0.000 1.166 74 T CA -0.061 61.937 62.100 -0.170 0.000 1.007 74 T CB 1.866 70.611 68.868 -0.205 0.000 1.219 74 T HN 1.802 nan 8.240 nan 0.000 0.506 75 A N 1.297 124.062 122.820 -0.092 0.000 3.248 75 A HA 0.637 4.956 4.320 -0.002 0.000 0.315 75 A C -0.363 177.195 177.584 -0.043 0.000 0.974 75 A CA -0.553 51.453 52.037 -0.052 0.000 0.939 75 A CB -0.141 18.837 19.000 -0.038 0.000 1.061 75 A HN 0.719 nan 8.150 nan 0.000 0.481 76 V N 1.387 121.271 119.914 -0.050 0.000 2.370 76 V HA 0.445 4.564 4.120 -0.002 0.000 0.279 76 V C 1.499 177.606 176.094 0.022 0.000 1.029 76 V CA 0.327 62.604 62.300 -0.038 0.000 0.870 76 V CB 0.856 32.625 31.823 -0.089 0.000 0.984 76 V HN 0.766 nan 8.190 nan 0.000 0.451 77 K N 2.868 123.289 120.400 0.035 0.000 2.283 77 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 77 K C 0.677 177.363 176.600 0.144 0.000 1.048 77 K CA 1.464 57.802 56.287 0.084 0.000 0.948 77 K CB -0.066 32.469 32.500 0.058 0.000 0.742 77 K HN 0.747 nan 8.250 nan 0.000 0.458 78 D N -1.194 119.251 120.400 0.076 0.000 2.502 78 D HA 0.265 4.904 4.640 -0.002 0.000 0.249 78 D C -2.323 173.958 176.300 -0.033 0.000 1.092 78 D CA -2.159 51.857 54.000 0.026 0.000 0.839 78 D CB 2.274 43.065 40.800 -0.015 0.000 1.264 78 D HN -0.151 nan 8.370 nan 0.000 0.511 79 P HA -0.157 nan 4.420 nan 0.000 0.216 79 P C 1.277 178.538 177.300 -0.065 0.000 1.150 79 P CA 2.113 65.145 63.100 -0.112 0.000 0.843 79 P CB 0.251 31.609 31.700 -0.570 0.000 0.787 80 K N 0.574 120.900 120.400 -0.123 0.000 2.103 80 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 80 K C 1.736 178.305 176.600 -0.052 0.000 1.048 80 K CA 1.782 58.027 56.287 -0.070 0.000 0.930 80 K CB -1.696 30.757 32.500 -0.079 0.000 0.716 80 K HN 0.384 nan 8.250 nan 0.000 0.444 81 E N -0.386 119.771 120.200 -0.072 0.000 2.403 81 E HA 0.205 4.554 4.350 -0.002 0.000 0.187 81 E C -0.435 176.073 176.600 -0.154 0.000 1.073 81 E CA -0.395 55.953 56.400 -0.088 0.000 0.888 81 E CB -0.160 29.496 29.700 -0.072 0.000 1.035 81 E HN 0.603 nan 8.360 nan 0.000 0.471 82 I N 1.576 122.011 120.570 -0.224 0.000 2.365 82 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 82 I C -2.010 173.822 176.117 -0.475 0.000 1.004 82 I CA -2.359 58.639 61.300 -0.503 0.000 1.311 82 I CB 1.151 38.575 38.000 -0.960 0.000 1.401 82 I HN -0.265 nan 8.210 nan 0.000 0.491 83 P HA 0.022 nan 4.420 nan 0.000 0.261 83 P C 0.459 177.691 177.300 -0.113 0.000 1.650 83 P CA 0.205 63.185 63.100 -0.200 0.000 0.846 83 P CB -0.217 31.380 31.700 -0.173 0.000 1.758 84 W N 0.863 122.172 121.300 0.015 0.000 2.305 84 W HA -0.281 4.378 4.660 -0.002 0.000 0.308 84 W C 2.401 178.927 176.519 0.011 0.000 1.226 84 W CA 0.840 58.193 57.345 0.013 0.000 1.253 84 W CB -0.730 28.747 29.460 0.028 0.000 1.146 84 W HN 0.104 nan 8.180 nan 0.000 0.507 85 A N -0.050 122.929 122.820 0.264 0.000 1.898 85 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 85 A C 1.796 179.440 177.584 0.100 0.000 1.181 85 A CA 1.684 53.812 52.037 0.151 0.000 0.620 85 A CB -0.992 18.074 19.000 0.110 0.000 0.819 85 A HN 0.401 nan 8.150 nan 0.000 0.442 86 E N -0.318 119.924 120.200 0.069 0.000 2.455 86 E HA -0.082 4.267 4.350 -0.002 0.000 0.202 86 E C 1.423 178.057 176.600 0.058 0.000 1.045 86 E CA 0.768 57.194 56.400 0.043 0.000 0.872 86 E CB -0.140 29.565 29.700 0.009 0.000 0.792 86 E HN 0.564 nan 8.360 nan 0.000 0.542 87 A N -0.312 122.561 122.820 0.089 0.000 2.343 87 A HA 0.365 4.684 4.320 -0.002 0.000 0.223 87 A C 1.379 179.027 177.584 0.108 0.000 1.214 87 A CA 0.556 52.656 52.037 0.104 0.000 0.900 87 A CB 0.302 19.381 19.000 0.131 0.000 0.942 87 A HN 0.320 nan 8.150 nan 0.000 0.507 88 G N -0.469 108.394 108.800 0.104 0.000 2.256 88 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.272 88 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.272 88 G C -0.086 174.866 174.900 0.087 0.000 1.076 88 G CA 0.276 45.426 45.100 0.083 0.000 0.882 88 G HN 0.823 nan 8.290 nan 0.000 0.497 89 V N 0.106 120.093 119.914 0.122 0.000 2.370 89 V HA 0.679 4.798 4.120 -0.002 0.000 0.279 89 V C 1.378 177.486 176.094 0.023 0.000 1.029 89 V CA 0.867 63.224 62.300 0.094 0.000 0.870 89 V CB 1.431 33.379 31.823 0.207 0.000 0.984 89 V HN 0.593 nan 8.190 nan 0.000 0.451 90 G N 4.307 113.090 108.800 -0.027 0.000 2.724 90 G HA2 0.165 4.124 3.960 -0.002 0.000 0.205 90 G HA3 0.165 4.124 3.960 -0.002 0.000 0.205 90 G C 0.171 175.011 174.900 -0.099 0.000 1.112 90 G CA 0.223 45.296 45.100 -0.044 0.000 0.793 90 G HN 0.521 nan 8.290 nan 0.000 0.526 91 V N 1.825 121.659 119.914 -0.133 0.000 2.334 91 V HA 0.472 4.591 4.120 -0.002 0.000 0.281 91 V C -0.479 175.438 176.094 -0.296 0.000 1.016 91 V CA -0.801 61.400 62.300 -0.165 0.000 0.832 91 V CB 1.659 33.415 31.823 -0.111 0.000 0.999 91 V HN -0.059 nan 8.190 nan 0.000 0.439 92 V N 6.389 126.046 119.914 -0.429 0.000 2.439 92 V HA 0.443 4.562 4.120 -0.002 0.000 0.282 92 V C 0.093 175.937 176.094 -0.417 0.000 1.039 92 V CA -0.374 61.509 62.300 -0.696 0.000 0.913 92 V CB 1.862 32.969 31.823 -1.194 0.000 0.983 92 V HN 0.682 nan 8.190 nan 0.000 0.460 93 I N 4.293 124.677 120.570 -0.310 0.000 2.306 93 I HA 0.271 4.440 4.170 -0.002 0.000 0.288 93 I C 0.116 176.189 176.117 -0.073 0.000 1.036 93 I CA -0.438 60.785 61.300 -0.129 0.000 1.221 93 I CB 1.258 39.233 38.000 -0.041 0.000 1.385 93 I HN 0.588 nan 8.210 nan 0.000 0.472 94 E N 5.461 125.647 120.200 -0.023 0.000 1.941 94 E HA 0.133 4.482 4.350 -0.002 0.000 0.275 94 E C 0.185 176.868 176.600 0.137 0.000 1.113 94 E CA -0.298 56.170 56.400 0.112 0.000 0.878 94 E CB 0.471 30.303 29.700 0.220 0.000 1.070 94 E HN 0.549 nan 8.360 nan 0.000 0.399 95 S N 1.212 116.998 115.700 0.143 0.000 2.754 95 S HA 0.013 4.482 4.470 -0.002 0.000 0.247 95 S C 1.272 175.934 174.600 0.104 0.000 1.031 95 S CA 0.082 58.359 58.200 0.128 0.000 1.014 95 S CB -0.067 63.215 63.200 0.137 0.000 0.918 95 S HN 0.493 nan 8.310 nan 0.000 0.519 96 T N -1.224 113.385 114.554 0.092 0.000 2.857 96 T HA 0.321 4.670 4.350 -0.002 0.000 0.266 96 T C 1.847 176.514 174.700 -0.055 0.000 1.048 96 T CA 1.302 63.406 62.100 0.007 0.000 1.139 96 T CB -0.809 68.005 68.868 -0.091 0.000 0.874 96 T HN 1.324 nan 8.240 nan 0.000 0.455 97 G N 0.166 108.934 108.800 -0.053 0.000 2.159 97 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.227 97 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.227 97 G C 0.731 175.556 174.900 -0.124 0.000 0.986 97 G CA 0.428 45.493 45.100 -0.058 0.000 0.651 97 G HN 1.471 nan 8.290 nan 0.000 0.523 98 V N -3.796 115.948 119.914 -0.284 0.000 3.432 98 V HA 0.612 4.731 4.120 -0.002 0.000 0.298 98 V C 0.706 176.665 176.094 -0.224 0.000 1.464 98 V CA 0.047 62.138 62.300 -0.349 0.000 1.046 98 V CB -0.256 31.254 31.823 -0.522 0.000 0.887 98 V HN 0.270 nan 8.190 nan 0.000 0.441 99 F N 2.250 122.237 119.950 0.061 0.000 2.831 99 F HA 0.433 4.959 4.527 -0.001 0.000 0.355 99 F C 1.646 177.484 175.800 0.062 0.000 1.341 99 F CA -0.508 57.526 58.000 0.057 0.000 1.201 99 F CB -0.022 39.025 39.000 0.078 0.000 1.058 99 F HN 0.171 nan 8.300 nan 0.000 0.514 100 T N -4.501 110.164 114.554 0.185 0.000 3.100 100 T HA -0.003 4.346 4.350 -0.002 0.000 0.253 100 T C 0.436 175.199 174.700 0.105 0.000 1.118 100 T CA 0.051 62.226 62.100 0.125 0.000 1.058 100 T CB -0.008 68.906 68.868 0.076 0.000 0.953 100 T HN 0.071 nan 8.240 nan 0.000 0.515 101 D N 1.219 121.687 120.400 0.114 0.000 2.325 101 D HA 0.529 5.168 4.640 -0.002 0.000 0.251 101 D C 1.300 177.647 176.300 0.078 0.000 1.196 101 D CA -0.088 53.961 54.000 0.083 0.000 0.866 101 D CB 1.317 42.165 40.800 0.081 0.000 1.101 101 D HN 0.146 nan 8.370 nan 0.000 0.476 102 A N 4.308 127.165 122.820 0.063 0.000 1.978 102 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 102 A C 1.722 179.326 177.584 0.033 0.000 1.170 102 A CA 1.333 53.404 52.037 0.057 0.000 0.636 102 A CB -0.246 18.787 19.000 0.055 0.000 0.810 102 A HN 0.627 nan 8.150 nan 0.000 0.448 103 D N -0.596 119.820 120.400 0.027 0.000 2.221 103 D HA -0.113 4.526 4.640 -0.002 0.000 0.204 103 D C 1.868 178.155 176.300 -0.021 0.000 0.982 103 D CA 1.400 55.404 54.000 0.007 0.000 0.857 103 D CB -0.066 40.741 40.800 0.012 0.000 0.934 103 D HN 0.515 nan 8.370 nan 0.000 0.475 104 K N -0.118 120.274 120.400 -0.014 0.000 2.202 104 K HA 0.214 4.533 4.320 -0.002 0.000 0.201 104 K C 1.914 178.406 176.600 -0.180 0.000 1.051 104 K CA 0.560 56.795 56.287 -0.087 0.000 0.977 104 K CB 0.220 32.723 32.500 0.005 0.000 0.792 104 K HN -0.052 nan 8.250 nan 0.000 0.469 105 A N 1.513 124.304 122.820 -0.049 0.000 2.121 105 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 105 A C 2.140 179.671 177.584 -0.088 0.000 1.154 105 A CA 1.889 53.901 52.037 -0.040 0.000 0.679 105 A CB -0.723 18.360 19.000 0.139 0.000 0.795 105 A HN 0.297 nan 8.150 nan 0.000 0.458 106 K N -0.394 119.967 120.400 -0.066 0.000 2.211 106 K HA 0.145 4.464 4.320 -0.002 0.000 0.204 106 K C 2.152 178.706 176.600 -0.076 0.000 1.047 106 K CA 1.758 58.022 56.287 -0.037 0.000 0.935 106 K CB -1.319 31.169 32.500 -0.020 0.000 0.728 106 K HN 0.926 nan 8.250 nan 0.000 0.452 107 A N 0.589 123.298 122.820 -0.185 0.000 2.070 107 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 107 A C 2.105 179.637 177.584 -0.087 0.000 1.159 107 A CA 1.388 53.319 52.037 -0.177 0.000 0.656 107 A CB -0.648 18.179 19.000 -0.288 0.000 0.800 107 A HN 0.724 nan 8.150 nan 0.000 0.453 108 H N -0.120 118.982 119.070 0.053 0.000 2.423 108 H HA -0.015 4.540 4.556 -0.002 0.000 0.297 108 H C 1.995 177.374 175.328 0.084 0.000 1.075 108 H CA 1.399 57.524 56.048 0.129 0.000 1.342 108 H CB -0.282 29.455 29.762 -0.042 0.000 1.395 108 H HN 0.447 nan 8.280 nan 0.000 0.530 109 L N 0.347 121.643 121.223 0.121 0.000 2.027 109 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 109 L C 2.396 179.304 176.870 0.063 0.000 1.074 109 L CA 1.229 56.105 54.840 0.061 0.000 0.745 109 L CB -0.402 41.667 42.059 0.017 0.000 0.898 109 L HN 0.211 nan 8.230 nan 0.000 0.433 110 E N 0.130 120.358 120.200 0.047 0.000 2.118 110 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 110 E C 2.008 178.651 176.600 0.072 0.000 0.992 110 E CA 1.123 57.544 56.400 0.036 0.000 0.804 110 E CB -0.265 29.438 29.700 0.005 0.000 0.741 110 E HN 0.531 nan 8.360 nan 0.000 0.458 111 G N -1.046 107.840 108.800 0.143 0.000 2.848 111 G HA2 0.103 4.062 3.960 -0.002 0.000 0.208 111 G HA3 0.103 4.062 3.960 -0.002 0.000 0.208 111 G C 0.968 175.999 174.900 0.218 0.000 1.152 111 G CA 0.429 45.644 45.100 0.192 0.000 0.789 111 G HN 0.437 nan 8.290 nan 0.000 0.531 112 G N -1.862 107.041 108.800 0.173 0.000 2.205 112 G HA2 0.206 4.165 3.960 -0.002 0.000 0.180 112 G HA3 0.206 4.165 3.960 -0.002 0.000 0.180 112 G C 0.436 175.401 174.900 0.109 0.000 1.004 112 G CA 0.128 45.310 45.100 0.136 0.000 0.670 112 G HN 1.123 nan 8.290 nan 0.000 0.496 113 A N -0.269 122.606 122.820 0.092 0.000 2.271 113 A HA 0.865 5.184 4.320 -0.002 0.000 0.288 113 A C 0.957 178.531 177.584 -0.017 0.000 1.094 113 A CA 0.700 52.727 52.037 -0.016 0.000 0.828 113 A CB 0.895 19.787 19.000 -0.180 0.000 1.091 113 A HN 0.201 nan 8.150 nan 0.000 0.493 114 K N -0.622 119.761 120.400 -0.030 0.000 2.399 114 K HA 0.175 4.494 4.320 -0.002 0.000 0.196 114 K C -0.291 176.326 176.600 0.029 0.000 1.117 114 K CA 0.731 57.005 56.287 -0.020 0.000 0.965 114 K CB 0.399 32.899 32.500 -0.000 0.000 0.983 114 K HN 0.484 nan 8.250 nan 0.000 0.531 115 K N 0.751 121.162 120.400 0.018 0.000 2.422 115 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 115 K C -1.266 175.311 176.600 -0.037 0.000 0.933 115 K CA -0.767 55.552 56.287 0.053 0.000 0.798 115 K CB 2.704 35.245 32.500 0.067 0.000 1.238 115 K HN -0.281 nan 8.250 nan 0.000 0.428 116 V N 3.659 123.573 119.914 -0.000 0.000 2.577 116 V HA 0.472 4.591 4.120 -0.002 0.000 0.303 116 V C -0.414 175.672 176.094 -0.013 0.000 1.042 116 V CA -0.796 61.485 62.300 -0.031 0.000 0.872 116 V CB 1.811 33.679 31.823 0.075 0.000 0.998 116 V HN 0.600 nan 8.190 nan 0.000 0.423 117 I N 5.972 126.512 120.570 -0.050 0.000 2.354 117 I HA 0.458 4.627 4.170 -0.002 0.000 0.286 117 I C -0.392 175.732 176.117 0.011 0.000 1.007 117 I CA -0.338 60.941 61.300 -0.036 0.000 1.167 117 I CB 1.485 39.437 38.000 -0.079 0.000 1.320 117 I HN 0.419 nan 8.210 nan 0.000 0.458 118 I N 5.832 126.430 120.570 0.047 0.000 2.312 118 I HA 0.085 4.254 4.170 -0.002 0.000 0.291 118 I C 0.956 177.135 176.117 0.104 0.000 1.031 118 I CA -0.222 61.131 61.300 0.088 0.000 1.293 118 I CB 1.339 39.396 38.000 0.096 0.000 1.403 118 I HN 0.598 nan 8.210 nan 0.000 0.484 119 T N 3.196 117.836 114.554 0.143 0.000 3.820 119 T HA 0.638 4.987 4.350 -0.002 0.000 0.224 119 T C 0.034 174.874 174.700 0.233 0.000 0.869 119 T CA -0.485 61.775 62.100 0.267 0.000 0.932 119 T CB -0.372 68.684 68.868 0.313 0.000 1.259 119 T HN 0.717 nan 8.240 nan 0.000 0.676 120 A N 1.459 124.376 122.820 0.162 0.000 2.549 120 A HA 0.716 5.035 4.320 -0.002 0.000 0.291 120 A C -3.061 174.567 177.584 0.073 0.000 1.034 120 A CA -1.571 50.517 52.037 0.084 0.000 0.655 120 A CB 0.447 19.472 19.000 0.042 0.000 1.299 120 A HN 0.215 nan 8.150 nan 0.000 0.427 121 P HA 0.284 nan 4.420 nan 0.000 0.271 121 P C -1.061 176.262 177.300 0.040 0.000 1.244 121 P CA 0.082 63.205 63.100 0.038 0.000 0.793 121 P CB 0.593 32.305 31.700 0.020 0.000 0.984 122 K N 0.404 120.828 120.400 0.041 0.000 2.651 122 K HA 0.392 4.711 4.320 -0.002 0.000 0.259 122 K C 0.127 176.749 176.600 0.037 0.000 1.017 122 K CA 0.033 56.340 56.287 0.034 0.000 0.897 122 K CB 0.628 33.148 32.500 0.034 0.000 1.262 122 K HN 0.768 nan 8.250 nan 0.000 0.460 123 G N 2.877 111.696 108.800 0.032 0.000 2.141 123 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.242 123 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.242 123 G C 0.014 174.938 174.900 0.039 0.000 0.982 123 G CA 0.668 45.789 45.100 0.034 0.000 0.662 123 G HN 0.709 nan 8.290 nan 0.000 0.527 124 E N 0.854 121.076 120.200 0.036 0.000 2.418 124 E HA 0.154 4.503 4.350 -0.002 0.000 0.261 124 E C 0.511 177.128 176.600 0.028 0.000 1.070 124 E CA 0.329 56.751 56.400 0.035 0.000 0.931 124 E CB 0.601 30.316 29.700 0.025 0.000 0.954 124 E HN 0.148 nan 8.360 nan 0.000 0.439 125 D N 1.478 121.900 120.400 0.037 0.000 2.117 125 D HA 0.094 4.733 4.640 -0.002 0.000 0.198 125 D C 0.674 176.936 176.300 -0.062 0.000 0.982 125 D CA 1.139 55.163 54.000 0.041 0.000 0.828 125 D CB 0.236 41.098 40.800 0.102 0.000 0.967 125 D HN 0.473 nan 8.370 nan 0.000 0.464 126 I N -1.247 119.251 120.570 -0.120 0.000 3.004 126 I HA 0.131 4.301 4.170 -0.002 0.000 0.305 126 I C -1.392 174.668 176.117 -0.096 0.000 1.312 126 I CA -0.363 60.824 61.300 -0.189 0.000 0.992 126 I CB 2.546 40.249 38.000 -0.495 0.000 1.282 126 I HN -0.337 nan 8.210 nan 0.000 0.449 127 T N 6.251 120.764 114.554 -0.069 0.000 2.815 127 T HA 0.592 4.941 4.350 -0.002 0.000 0.289 127 T C -0.550 174.135 174.700 -0.024 0.000 1.000 127 T CA -0.204 61.878 62.100 -0.030 0.000 0.958 127 T CB 0.673 69.538 68.868 -0.005 0.000 0.944 127 T HN 0.234 nan 8.240 nan 0.000 0.442 128 I N 2.874 123.429 120.570 -0.026 0.000 2.530 128 I HA 0.573 4.742 4.170 -0.002 0.000 0.297 128 I C -0.629 175.480 176.117 -0.014 0.000 1.011 128 I CA -1.076 60.216 61.300 -0.013 0.000 1.107 128 I CB 2.176 40.157 38.000 -0.031 0.000 1.285 128 I HN 0.237 nan 8.210 nan 0.000 0.436 129 V N 6.701 126.617 119.914 0.004 0.000 2.398 129 V HA 0.263 4.382 4.120 -0.002 0.000 0.282 129 V C 0.212 176.294 176.094 -0.020 0.000 1.014 129 V CA -0.759 61.535 62.300 -0.011 0.000 0.838 129 V CB 1.385 33.216 31.823 0.013 0.000 1.018 129 V HN 0.628 nan 8.190 nan 0.000 0.432 130 M N 2.990 122.536 119.600 -0.091 0.000 2.226 130 M HA 0.092 4.571 4.480 -0.002 0.000 0.352 130 M C 1.568 177.757 176.300 -0.186 0.000 1.226 130 M CA 1.809 56.987 55.300 -0.202 0.000 0.943 130 M CB -0.822 31.624 32.600 -0.256 0.000 1.805 130 M HN 1.026 nan 8.290 nan 0.000 0.465 131 G N 2.334 110.948 108.800 -0.310 0.000 2.225 131 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.254 131 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.254 131 G C 0.616 175.575 174.900 0.099 0.000 0.988 131 G CA 0.301 45.346 45.100 -0.092 0.000 0.625 131 G HN 0.552 nan 8.290 nan 0.000 0.527 132 V N 0.648 120.638 119.914 0.127 0.000 2.911 132 V HA 0.238 4.357 4.120 -0.002 0.000 0.237 132 V C 1.362 177.535 176.094 0.131 0.000 1.156 132 V CA 1.885 64.251 62.300 0.110 0.000 1.180 132 V CB 0.543 32.403 31.823 0.060 0.000 0.932 132 V HN 0.742 nan 8.190 nan 0.000 0.483 133 N N -0.325 118.477 118.700 0.171 0.000 2.390 133 N HA -0.025 4.714 4.740 -0.002 0.000 0.259 133 N C 1.069 176.648 175.510 0.116 0.000 1.395 133 N CA -0.048 53.063 53.050 0.102 0.000 0.852 133 N CB -0.635 37.886 38.487 0.056 0.000 1.371 133 N HN 0.578 nan 8.380 nan 0.000 0.491 134 H N -1.530 117.549 119.070 0.015 0.000 2.546 134 H HA 0.141 4.696 4.556 -0.002 0.000 0.277 134 H C 1.176 176.550 175.328 0.077 0.000 1.004 134 H CA 1.261 57.327 56.048 0.031 0.000 1.231 134 H CB -0.754 29.007 29.762 -0.002 0.000 1.382 134 H HN 0.502 nan 8.280 nan 0.000 0.580 135 E N 1.609 121.601 120.200 -0.346 0.000 2.418 135 E HA 0.274 4.623 4.350 -0.002 0.000 0.197 135 E C 2.176 178.746 176.600 -0.051 0.000 1.026 135 E CA 0.778 57.033 56.400 -0.241 0.000 0.862 135 E CB -0.420 29.108 29.700 -0.287 0.000 0.799 135 E HN 0.748 nan 8.360 nan 0.000 0.518 136 A N -0.909 121.923 122.820 0.020 0.000 2.238 136 A HA 0.374 4.693 4.320 -0.002 0.000 0.210 136 A C 1.149 178.851 177.584 0.197 0.000 1.179 136 A CA 0.091 52.176 52.037 0.080 0.000 0.827 136 A CB -0.285 18.757 19.000 0.069 0.000 0.856 136 A HN 0.556 nan 8.150 nan 0.000 0.488 137 Y N 1.064 121.414 120.300 0.083 0.000 2.142 137 Y HA 0.310 4.859 4.550 -0.002 0.000 0.367 137 Y C -1.771 174.236 175.900 0.177 0.000 1.278 137 Y CA -0.501 57.706 58.100 0.178 0.000 1.724 137 Y CB 0.406 38.919 38.460 0.088 0.000 1.476 137 Y HN 0.049 nan 8.280 nan 0.000 0.685 138 P HA 0.097 nan 4.420 nan 0.000 0.427 138 P C 0.807 177.920 177.300 -0.312 0.000 1.088 138 P CA 1.230 63.997 63.100 -0.555 0.000 1.694 138 P CB 0.730 32.279 31.700 -0.253 0.000 1.305 139 S N -0.584 114.933 115.700 -0.305 0.000 2.470 139 S HA 0.086 4.555 4.470 -0.002 0.000 0.225 139 S C 1.779 176.243 174.600 -0.227 0.000 1.006 139 S CA 0.417 58.525 58.200 -0.154 0.000 0.934 139 S CB -0.351 62.778 63.200 -0.118 0.000 0.778 139 S HN -0.101 nan 8.310 nan 0.000 0.517 140 R N 0.473 120.686 120.500 -0.479 0.000 2.191 140 R HA 0.245 4.584 4.340 -0.002 0.000 0.196 140 R C -0.038 175.975 176.300 -0.479 0.000 0.991 140 R CA 0.384 56.227 56.100 -0.427 0.000 1.075 140 R CB -0.401 29.631 30.300 -0.446 0.000 1.040 140 R HN 0.603 nan 8.270 nan 0.000 0.526 141 H N 1.201 119.960 119.070 -0.519 0.000 2.846 141 H HA 0.181 4.736 4.556 -0.001 0.000 0.278 141 H C 0.524 175.662 175.328 -0.317 0.000 1.117 141 H CA -0.299 55.579 56.048 -0.283 0.000 1.406 141 H CB 0.679 30.415 29.762 -0.042 0.000 1.445 141 H HN 0.154 nan 8.280 nan 0.000 0.469 142 H N 2.476 121.684 119.070 0.231 0.000 2.800 142 H HA 0.200 4.755 4.556 -0.002 0.000 0.257 142 H C 0.319 175.713 175.328 0.110 0.000 0.967 142 H CA 0.306 56.448 56.048 0.158 0.000 1.192 142 H CB 1.527 31.348 29.762 0.098 0.000 1.441 142 H HN 0.456 nan 8.280 nan 0.000 0.461 143 I N 2.929 123.614 120.570 0.191 0.000 2.405 143 I HA 0.242 4.411 4.170 -0.002 0.000 0.280 143 I C -0.482 175.677 176.117 0.071 0.000 1.027 143 I CA -0.248 61.123 61.300 0.117 0.000 1.161 143 I CB 1.270 39.335 38.000 0.109 0.000 1.300 143 I HN -0.119 nan 8.210 nan 0.000 0.463 144 I N 4.276 124.869 120.570 0.039 0.000 2.498 144 I HA 0.349 4.518 4.170 -0.002 0.000 0.301 144 I C 0.357 176.472 176.117 -0.003 0.000 0.984 144 I CA -0.412 60.882 61.300 -0.009 0.000 1.204 144 I CB 1.920 39.883 38.000 -0.062 0.000 1.362 144 I HN 0.429 nan 8.210 nan 0.000 0.471 145 S N 3.181 118.878 115.700 -0.005 0.000 2.482 145 S HA 0.299 4.768 4.470 -0.002 0.000 0.303 145 S C 0.004 174.610 174.600 0.010 0.000 1.091 145 S CA -0.661 57.552 58.200 0.021 0.000 1.057 145 S CB 1.137 64.356 63.200 0.031 0.000 1.031 145 S HN 0.652 nan 8.310 nan 0.000 0.485 146 N N 3.345 122.065 118.700 0.033 0.000 2.295 146 N HA 0.454 5.193 4.740 -0.002 0.000 0.221 146 N C 0.379 175.947 175.510 0.097 0.000 1.129 146 N CA 0.686 53.742 53.050 0.010 0.000 0.836 146 N CB -0.096 38.340 38.487 -0.084 0.000 1.040 146 N HN 1.053 nan 8.380 nan 0.000 0.494 147 A N -0.782 122.104 122.820 0.109 0.000 6.507 147 A HA -0.146 4.173 4.320 -0.002 0.000 0.242 147 A C 0.340 178.041 177.584 0.195 0.000 2.201 147 A CA 0.463 52.572 52.037 0.120 0.000 0.699 147 A CB -2.014 17.037 19.000 0.085 0.000 0.971 147 A HN 0.838 nan 8.150 nan 0.000 0.369 148 S N -1.293 114.476 115.700 0.114 0.000 2.687 148 S HA 0.494 4.963 4.470 -0.002 0.000 0.283 148 S C 1.490 176.151 174.600 0.102 0.000 1.170 148 S CA 0.035 58.264 58.200 0.048 0.000 1.008 148 S CB 0.864 64.061 63.200 -0.006 0.000 1.026 148 S HN 2.187 nan 8.310 nan 0.000 0.541 149 C N 0.500 119.803 119.300 0.005 0.000 2.413 149 C HA -0.039 4.421 4.460 -0.002 0.000 0.276 149 C C 2.669 177.674 174.990 0.024 0.000 1.236 149 C CA 1.097 60.206 59.018 0.151 0.000 1.735 149 C CB -2.354 25.550 27.740 0.273 0.000 2.031 149 C HN 0.937 nan 8.230 nan 0.000 0.474 150 T N 1.760 116.330 114.554 0.027 0.000 2.708 150 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 150 T C 1.860 176.476 174.700 -0.139 0.000 1.037 150 T CA 2.385 64.413 62.100 -0.118 0.000 1.146 150 T CB -0.743 68.138 68.868 0.021 0.000 0.865 150 T HN 0.733 nan 8.240 nan 0.000 0.435 151 T N 2.601 117.129 114.554 -0.042 0.000 2.708 151 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 151 T C 1.877 176.572 174.700 -0.010 0.000 1.037 151 T CA 0.904 63.001 62.100 -0.005 0.000 1.146 151 T CB -0.434 68.449 68.868 0.026 0.000 0.865 151 T HN 0.390 nan 8.240 nan 0.000 0.435 152 N N 1.367 120.066 118.700 -0.001 0.000 2.430 152 N HA -0.094 4.645 4.740 -0.002 0.000 0.186 152 N C 2.041 177.512 175.510 -0.065 0.000 1.032 152 N CA 1.408 54.457 53.050 -0.001 0.000 0.893 152 N CB -0.113 38.406 38.487 0.054 0.000 0.957 152 N HN 0.583 nan 8.380 nan 0.000 0.442 153 S N -0.174 115.405 115.700 -0.201 0.000 2.470 153 S HA 0.117 4.586 4.470 -0.002 0.000 0.222 153 S C 2.004 176.544 174.600 -0.099 0.000 1.024 153 S CA -0.098 57.947 58.200 -0.259 0.000 0.931 153 S CB -0.134 62.587 63.200 -0.799 0.000 0.791 153 S HN 0.118 nan 8.310 nan 0.000 0.513 154 L N 1.621 122.816 121.223 -0.047 0.000 2.049 154 L HA 0.194 4.533 4.340 -0.002 0.000 0.203 154 L C 3.201 180.111 176.870 0.066 0.000 1.074 154 L CA 0.924 55.804 54.840 0.067 0.000 0.749 154 L CB -1.012 41.162 42.059 0.192 0.000 0.907 154 L HN 0.400 nan 8.230 nan 0.000 0.439 155 A N 1.015 123.873 122.820 0.062 0.000 1.882 155 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 155 A C 0.040 177.642 177.584 0.030 0.000 1.253 155 A CA 2.581 54.646 52.037 0.048 0.000 0.664 155 A CB -2.179 16.847 19.000 0.043 0.000 0.838 155 A HN 0.269 nan 8.150 nan 0.000 0.460 156 P HA -0.091 nan 4.420 nan 0.000 0.218 156 P C 1.558 178.882 177.300 0.040 0.000 1.148 156 P CA 1.389 64.512 63.100 0.038 0.000 0.822 156 P CB -0.115 31.615 31.700 0.051 0.000 0.784 157 V N -1.235 118.705 119.914 0.042 0.000 2.379 157 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 157 V C 2.314 178.417 176.094 0.016 0.000 1.044 157 V CA 1.567 63.895 62.300 0.046 0.000 1.036 157 V CB -1.006 30.848 31.823 0.052 0.000 0.664 157 V HN 0.085 nan 8.190 nan 0.000 0.453 158 M N 0.004 119.591 119.600 -0.022 0.000 2.159 158 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 158 M C 2.142 178.413 176.300 -0.047 0.000 1.063 158 M CA 1.699 56.947 55.300 -0.086 0.000 1.110 158 M CB -1.226 31.273 32.600 -0.169 0.000 1.374 158 M HN 0.376 nan 8.290 nan 0.000 0.411 159 K N 0.326 120.716 120.400 -0.018 0.000 2.009 159 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 159 K C 1.803 178.397 176.600 -0.010 0.000 1.049 159 K CA 1.573 57.853 56.287 -0.010 0.000 0.929 159 K CB -0.044 32.459 32.500 0.005 0.000 0.714 159 K HN 0.126 nan 8.250 nan 0.000 0.440 160 V N 1.820 121.737 119.914 0.006 0.000 2.407 160 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 160 V C 2.304 178.411 176.094 0.022 0.000 1.055 160 V CA 1.530 63.832 62.300 0.004 0.000 1.049 160 V CB -0.378 31.464 31.823 0.032 0.000 0.662 160 V HN 0.335 nan 8.190 nan 0.000 0.455 161 L N -0.244 121.024 121.223 0.074 0.000 2.056 161 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 161 L C 2.624 179.572 176.870 0.130 0.000 1.078 161 L CA 1.785 56.739 54.840 0.189 0.000 0.749 161 L CB -0.572 41.553 42.059 0.110 0.000 0.901 161 L HN 0.358 nan 8.230 nan 0.000 0.433 162 E N 0.846 121.060 120.200 0.023 0.000 2.077 162 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 162 E C 1.985 178.564 176.600 -0.033 0.000 0.989 162 E CA 1.521 57.917 56.400 -0.006 0.000 0.800 162 E CB 0.045 29.726 29.700 -0.032 0.000 0.746 162 E HN 0.422 nan 8.360 nan 0.000 0.452 163 E N -0.658 119.503 120.200 -0.066 0.000 2.216 163 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 163 E C 1.821 178.305 176.600 -0.193 0.000 0.988 163 E CA 0.725 57.064 56.400 -0.102 0.000 0.834 163 E CB 0.032 29.680 29.700 -0.087 0.000 0.772 163 E HN 0.364 nan 8.360 nan 0.000 0.479 164 A N 0.036 122.652 122.820 -0.341 0.000 1.956 164 A HA 0.058 4.377 4.320 -0.002 0.000 0.212 164 A C 1.400 178.499 177.584 -0.809 0.000 1.188 164 A CA 0.682 52.290 52.037 -0.714 0.000 0.675 164 A CB 0.014 18.303 19.000 -1.185 0.000 0.845 164 A HN 0.163 nan 8.150 nan 0.000 0.455 165 F N -1.488 118.450 119.950 -0.020 0.000 2.658 165 F HA 0.482 5.008 4.527 -0.002 0.000 0.293 165 F C 1.122 176.908 175.800 -0.023 0.000 0.986 165 F CA 0.107 58.096 58.000 -0.019 0.000 1.182 165 F CB -0.008 38.981 39.000 -0.018 0.000 0.965 165 F HN 0.358 nan 8.300 nan 0.000 0.659 166 G N 1.621 110.507 108.800 0.144 0.000 3.338 166 G HA2 0.032 3.991 3.960 -0.002 0.000 0.686 166 G HA3 0.032 3.991 3.960 -0.002 0.000 0.686 166 G C -1.219 173.718 174.900 0.062 0.000 1.053 166 G CA -0.957 44.182 45.100 0.066 0.000 0.852 166 G HN 0.108 nan 8.290 nan 0.000 0.545 167 V N 2.845 122.768 119.914 0.015 0.000 2.432 167 V HA 0.425 4.545 4.120 -0.002 0.000 0.275 167 V C 1.384 177.465 176.094 -0.022 0.000 1.043 167 V CA 0.704 62.992 62.300 -0.021 0.000 0.925 167 V CB 1.508 33.281 31.823 -0.083 0.000 0.985 167 V HN 1.022 nan 8.190 nan 0.000 0.466 168 E N 4.774 124.964 120.200 -0.016 0.000 2.030 168 E HA 0.101 4.451 4.350 -0.002 0.000 0.189 168 E C 0.443 177.039 176.600 -0.008 0.000 0.974 168 E CA 1.139 57.534 56.400 -0.008 0.000 0.807 168 E CB 0.391 30.089 29.700 -0.003 0.000 0.771 168 E HN 0.723 nan 8.360 nan 0.000 0.451 169 K N -1.630 118.764 120.400 -0.010 0.000 2.533 169 K HA 0.776 5.095 4.320 -0.002 0.000 0.284 169 K C -1.806 174.795 176.600 0.002 0.000 1.025 169 K CA -0.686 55.607 56.287 0.011 0.000 0.900 169 K CB 2.355 34.870 32.500 0.025 0.000 1.519 169 K HN 0.069 nan 8.250 nan 0.000 0.432 170 A N 1.048 123.906 122.820 0.064 0.000 2.585 170 A HA 0.596 4.915 4.320 -0.002 0.000 0.299 170 A C -2.073 175.688 177.584 0.295 0.000 1.047 170 A CA -0.683 51.407 52.037 0.089 0.000 0.723 170 A CB 0.696 19.642 19.000 -0.091 0.000 1.275 170 A HN 0.455 nan 8.150 nan 0.000 0.408 171 L N 1.338 122.691 121.223 0.216 0.000 2.309 171 L HA 0.978 5.317 4.340 -0.002 0.000 0.261 171 L C -0.258 176.698 176.870 0.143 0.000 1.021 171 L CA -0.945 53.995 54.840 0.166 0.000 0.823 171 L CB 2.299 44.393 42.059 0.058 0.000 1.366 171 L HN 1.021 nan 8.230 nan 0.000 0.423 172 M N -0.793 118.822 119.600 0.026 0.000 2.578 172 M HA 0.741 5.220 4.480 -0.002 0.000 0.276 172 M C -1.321 174.945 176.300 -0.057 0.000 1.245 172 M CA -0.276 55.022 55.300 -0.003 0.000 0.871 172 M CB 2.117 34.750 32.600 0.056 0.000 1.722 172 M HN 0.251 nan 8.290 nan 0.000 0.473 173 T N 0.639 115.164 114.554 -0.049 0.000 2.893 173 T HA 0.704 5.053 4.350 -0.002 0.000 0.293 173 T C -1.254 173.444 174.700 -0.003 0.000 1.027 173 T CA -0.608 61.473 62.100 -0.031 0.000 0.988 173 T CB 1.862 70.716 68.868 -0.024 0.000 1.043 173 T HN 0.833 nan 8.240 nan 0.000 0.461 174 T N 2.231 116.808 114.554 0.038 0.000 2.779 174 T HA 0.536 4.886 4.350 -0.002 0.000 0.280 174 T C -0.618 174.151 174.700 0.114 0.000 0.987 174 T CA -0.457 61.715 62.100 0.121 0.000 0.966 174 T CB 0.452 69.458 68.868 0.231 0.000 0.933 174 T HN 0.344 nan 8.240 nan 0.000 0.442 175 V N 7.383 127.348 119.914 0.086 0.000 2.348 175 V HA 0.383 4.502 4.120 -0.002 0.000 0.270 175 V C 0.180 176.317 176.094 0.073 0.000 1.037 175 V CA -0.651 61.687 62.300 0.063 0.000 0.872 175 V CB 0.530 32.364 31.823 0.018 0.000 1.002 175 V HN 0.806 nan 8.190 nan 0.000 0.464 176 H N 2.592 121.653 119.070 -0.016 0.000 2.622 176 H HA 0.477 5.032 4.556 -0.002 0.000 0.363 176 H C -0.194 175.110 175.328 -0.040 0.000 1.151 176 H CA -0.501 55.522 56.048 -0.041 0.000 1.184 176 H CB 2.386 32.154 29.762 0.010 0.000 1.643 176 H HN 0.597 nan 8.280 nan 0.000 0.531 177 S N 2.307 117.869 115.700 -0.230 0.000 2.584 177 S HA 0.063 4.532 4.470 -0.002 0.000 0.270 177 S C -0.353 174.275 174.600 0.048 0.000 1.346 177 S CA -0.471 57.628 58.200 -0.167 0.000 1.018 177 S CB 0.103 63.109 63.200 -0.322 0.000 0.899 177 S HN 0.440 nan 8.310 nan 0.000 0.542 178 Y N 0.146 120.483 120.300 0.062 0.000 2.258 178 Y HA 0.593 5.143 4.550 -0.001 0.000 0.345 178 Y C 0.710 176.657 175.900 0.078 0.000 1.303 178 Y CA -0.667 57.475 58.100 0.071 0.000 1.537 178 Y CB -0.342 38.134 38.460 0.027 0.000 1.383 178 Y HN 0.645 nan 8.280 nan 0.000 0.606 179 T N -2.731 112.034 114.554 0.351 0.000 2.816 179 T HA 0.278 4.627 4.350 -0.002 0.000 0.299 179 T C 0.023 174.827 174.700 0.173 0.000 1.230 179 T CA -1.044 61.193 62.100 0.229 0.000 1.007 179 T CB 1.174 70.138 68.868 0.159 0.000 1.289 179 T HN 0.618 nan 8.240 nan 0.000 0.508 180 N N 1.303 120.077 118.700 0.123 0.000 2.635 180 N HA -0.063 4.676 4.740 -0.002 0.000 0.191 180 N C 1.089 176.642 175.510 0.071 0.000 1.155 180 N CA 1.108 54.208 53.050 0.083 0.000 0.927 180 N CB -0.195 38.329 38.487 0.062 0.000 0.976 180 N HN 0.788 nan 8.380 nan 0.000 0.448 181 D N -1.278 119.173 120.400 0.085 0.000 2.339 181 D HA -0.033 4.606 4.640 -0.002 0.000 0.217 181 D C 0.351 176.748 176.300 0.161 0.000 1.050 181 D CA 0.100 54.171 54.000 0.118 0.000 0.856 181 D CB 0.355 41.223 40.800 0.112 0.000 0.922 181 D HN 0.208 nan 8.370 nan 0.000 0.518 182 Q N 0.058 119.900 119.800 0.070 0.000 2.166 182 Q HA 0.430 4.769 4.340 -0.002 0.000 0.226 182 Q C -0.118 175.868 176.000 -0.024 0.000 0.989 182 Q CA -0.828 54.965 55.803 -0.017 0.000 0.966 182 Q CB 1.291 30.011 28.738 -0.030 0.000 1.173 182 Q HN -0.099 nan 8.270 nan 0.000 0.509 183 R N 0.705 121.159 120.500 -0.078 0.000 2.668 183 R HA 0.232 4.571 4.340 -0.002 0.000 0.279 183 R C 0.631 176.861 176.300 -0.117 0.000 0.976 183 R CA -0.590 55.470 56.100 -0.066 0.000 0.978 183 R CB 0.718 30.986 30.300 -0.054 0.000 1.133 183 R HN 0.510 nan 8.270 nan 0.000 0.484 184 L N 1.195 122.358 121.223 -0.101 0.000 2.068 184 L HA 0.254 4.593 4.340 -0.002 0.000 0.204 184 L C 0.101 176.911 176.870 -0.101 0.000 1.076 184 L CA 1.775 56.538 54.840 -0.127 0.000 0.753 184 L CB 0.049 42.053 42.059 -0.091 0.000 0.910 184 L HN 0.447 nan 8.230 nan 0.000 0.439 185 L N -0.455 120.728 121.223 -0.067 0.000 2.409 185 L HA 0.333 4.672 4.340 -0.002 0.000 0.262 185 L C -0.923 175.922 176.870 -0.041 0.000 0.992 185 L CA -1.164 53.644 54.840 -0.053 0.000 0.817 185 L CB 1.647 43.683 42.059 -0.039 0.000 1.350 185 L HN -0.150 nan 8.230 nan 0.000 0.411 186 D N 3.019 123.397 120.400 -0.037 0.000 3.061 186 D HA 0.133 4.772 4.640 -0.002 0.000 0.226 186 D C -0.665 175.625 176.300 -0.017 0.000 1.168 186 D CA 0.947 54.929 54.000 -0.029 0.000 0.822 186 D CB 0.145 40.931 40.800 -0.023 0.000 1.152 186 D HN 0.029 nan 8.370 nan 0.000 0.555 187 L N 4.215 125.433 121.223 -0.009 0.000 2.466 187 L HA 0.444 4.783 4.340 -0.002 0.000 0.258 187 L C -2.368 174.521 176.870 0.032 0.000 0.973 187 L CA -2.027 52.819 54.840 0.009 0.000 0.826 187 L CB 2.115 44.180 42.059 0.010 0.000 1.372 187 L HN 0.118 nan 8.230 nan 0.000 0.409 191 K N 0.423 120.873 120.400 0.083 0.000 2.057 191 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 191 K C 0.174 176.901 176.600 0.210 0.000 1.049 191 K CA 1.415 57.755 56.287 0.087 0.000 0.931 191 K CB -0.123 32.354 32.500 -0.038 0.000 0.714 191 K HN 0.349 nan 8.250 nan 0.000 0.440 192 D N -0.031 120.649 120.400 0.466 0.000 2.313 192 D HA 0.051 4.690 4.640 -0.002 0.000 0.239 192 D C 0.688 177.012 176.300 0.041 0.000 1.142 192 D CA -0.010 54.091 54.000 0.168 0.000 0.847 192 D CB 0.757 41.618 40.800 0.103 0.000 1.082 192 D HN -0.018 nan 8.370 nan 0.000 0.480 193 L N 3.632 124.866 121.223 0.019 0.000 2.549 193 L HA -0.027 4.312 4.340 -0.002 0.000 0.229 193 L C 2.181 179.022 176.870 -0.049 0.000 1.158 193 L CA 0.458 55.292 54.840 -0.011 0.000 0.842 193 L CB -0.061 41.999 42.059 0.001 0.000 0.952 193 L HN 0.274 nan 8.230 nan 0.000 0.452 194 R N 0.020 120.480 120.500 -0.066 0.000 2.140 194 R HA 0.055 4.394 4.340 -0.002 0.000 0.213 194 R C 1.851 178.076 176.300 -0.126 0.000 1.059 194 R CA 0.396 56.453 56.100 -0.072 0.000 1.000 194 R CB 0.013 30.281 30.300 -0.054 0.000 0.910 194 R HN 0.366 nan 8.270 nan 0.000 0.455 195 R N 0.427 120.792 120.500 -0.224 0.000 2.310 195 R HA 0.194 4.533 4.340 -0.002 0.000 0.202 195 R C 1.729 177.766 176.300 -0.438 0.000 0.933 195 R CA 0.462 56.332 56.100 -0.384 0.000 1.054 195 R CB 0.228 30.177 30.300 -0.585 0.000 0.985 195 R HN 0.078 nan 8.270 nan 0.000 0.489 196 A N 1.291 123.948 122.820 -0.271 0.000 2.066 196 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 196 A C 0.864 178.392 177.584 -0.092 0.000 1.157 196 A CA 0.503 52.463 52.037 -0.127 0.000 0.670 196 A CB 0.046 19.022 19.000 -0.039 0.000 0.804 196 A HN 0.015 nan 8.150 nan 0.000 0.453 197 R N -0.035 120.407 120.500 -0.097 0.000 2.738 197 R HA 0.399 4.738 4.340 -0.002 0.000 0.268 197 R C 0.352 176.604 176.300 -0.080 0.000 1.062 197 R CA 0.226 56.283 56.100 -0.071 0.000 1.158 197 R CB -0.431 29.833 30.300 -0.060 0.000 1.046 197 R HN 0.239 nan 8.270 nan 0.000 0.493 198 A N 1.605 124.384 122.820 -0.068 0.000 2.537 198 A HA 0.271 4.590 4.320 -0.002 0.000 0.260 198 A C 1.332 178.857 177.584 -0.098 0.000 1.082 198 A CA 0.592 52.580 52.037 -0.082 0.000 0.765 198 A CB -0.084 18.878 19.000 -0.063 0.000 1.019 198 A HN 0.806 nan 8.150 nan 0.000 0.507 199 A N 3.200 125.929 122.820 -0.152 0.000 1.930 199 A HA 0.188 4.507 4.320 -0.002 0.000 0.217 199 A C 2.115 179.600 177.584 -0.164 0.000 1.175 199 A CA 1.777 53.706 52.037 -0.180 0.000 0.627 199 A CB -0.457 18.352 19.000 -0.317 0.000 0.815 199 A HN 1.656 nan 8.150 nan 0.000 0.443 200 A N -0.331 122.362 122.820 -0.212 0.000 2.238 200 A HA 0.360 4.679 4.320 -0.002 0.000 0.208 200 A C 1.369 178.951 177.584 -0.002 0.000 1.177 200 A CA 0.887 52.870 52.037 -0.089 0.000 0.804 200 A CB -0.600 18.332 19.000 -0.114 0.000 0.823 200 A HN 1.031 nan 8.150 nan 0.000 0.482 201 I N -5.175 115.384 120.570 -0.017 0.000 3.817 201 I HA 0.441 4.610 4.170 -0.002 0.000 0.322 201 I C -0.955 175.162 176.117 -0.001 0.000 1.512 201 I CA -0.512 60.787 61.300 -0.003 0.000 1.066 201 I CB 0.199 38.191 38.000 -0.014 0.000 1.336 201 I HN -0.080 nan 8.210 nan 0.000 0.539 202 N N 1.455 120.158 118.700 0.005 0.000 2.329 202 N HA 0.568 5.307 4.740 -0.002 0.000 0.282 202 N C -1.396 174.127 175.510 0.021 0.000 1.198 202 N CA -0.412 52.641 53.050 0.004 0.000 0.790 202 N CB 3.323 41.803 38.487 -0.013 0.000 1.579 202 N HN 0.134 nan 8.380 nan 0.000 0.475 203 I N 2.425 123.005 120.570 0.018 0.000 2.330 203 I HA 0.363 4.533 4.170 -0.002 0.000 0.286 203 I C -0.197 175.928 176.117 0.013 0.000 1.025 203 I CA -0.367 60.948 61.300 0.025 0.000 1.197 203 I CB 0.672 38.685 38.000 0.021 0.000 1.358 203 I HN 0.275 nan 8.210 nan 0.000 0.467 204 I N 9.017 129.595 120.570 0.014 0.000 2.307 204 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 204 I C -2.319 173.795 176.117 -0.004 0.000 1.021 204 I CA -1.935 59.362 61.300 -0.004 0.000 1.224 204 I CB 1.086 39.075 38.000 -0.018 0.000 1.376 204 I HN 0.183 nan 8.210 nan 0.000 0.470 205 P HA 0.216 nan 4.420 nan 0.000 0.275 205 P C -0.419 176.868 177.300 -0.022 0.000 1.227 205 P CA 0.027 63.121 63.100 -0.011 0.000 0.781 205 P CB 1.048 32.741 31.700 -0.011 0.000 0.906 206 T N 0.379 114.918 114.554 -0.025 0.000 2.853 206 T HA 0.495 4.844 4.350 -0.002 0.000 0.311 206 T C -0.934 173.744 174.700 -0.038 0.000 1.307 206 T CA -0.508 61.572 62.100 -0.034 0.000 1.019 206 T CB 0.835 69.678 68.868 -0.042 0.000 1.264 206 T HN 0.419 nan 8.240 nan 0.000 0.497 207 T N 0.111 114.643 114.554 -0.036 0.000 2.909 207 T HA 0.661 5.010 4.350 -0.002 0.000 0.289 207 T C -0.049 174.619 174.700 -0.053 0.000 1.005 207 T CA -0.466 61.610 62.100 -0.041 0.000 1.084 207 T CB 1.351 70.201 68.868 -0.030 0.000 0.975 207 T HN 0.572 nan 8.240 nan 0.000 0.509 208 T N 0.433 114.947 114.554 -0.066 0.000 2.916 208 T HA 0.622 4.971 4.350 -0.002 0.000 0.305 208 T C 0.861 175.509 174.700 -0.086 0.000 1.119 208 T CA -0.179 61.874 62.100 -0.078 0.000 1.008 208 T CB 1.319 70.132 68.868 -0.091 0.000 1.129 208 T HN 0.893 nan 8.240 nan 0.000 0.480 209 G N 1.083 109.838 108.800 -0.076 0.000 3.277 209 G HA2 0.424 4.383 3.960 -0.002 0.000 0.243 209 G HA3 0.424 4.383 3.960 -0.002 0.000 0.243 209 G C 1.435 176.281 174.900 -0.091 0.000 1.107 209 G CA 0.554 45.609 45.100 -0.076 0.000 0.771 209 G HN 0.919 nan 8.290 nan 0.000 0.544 210 A N 0.950 123.708 122.820 -0.102 0.000 2.024 210 A HA 0.220 4.539 4.320 -0.002 0.000 0.220 210 A C 2.623 180.114 177.584 -0.155 0.000 1.164 210 A CA 2.141 54.121 52.037 -0.096 0.000 0.643 210 A CB -0.310 18.641 19.000 -0.082 0.000 0.806 210 A HN 0.635 nan 8.150 nan 0.000 0.451 211 A N -0.379 122.251 122.820 -0.316 0.000 1.930 211 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 211 A C 2.059 179.462 177.584 -0.301 0.000 1.176 211 A CA 1.510 53.133 52.037 -0.691 0.000 0.632 211 A CB -0.276 18.003 19.000 -1.201 0.000 0.819 211 A HN 0.497 nan 8.150 nan 0.000 0.445 212 K N -0.012 120.286 120.400 -0.169 0.000 2.148 212 K HA 0.057 4.376 4.320 -0.002 0.000 0.204 212 K C 1.973 178.579 176.600 0.010 0.000 1.050 212 K CA 0.984 57.247 56.287 -0.040 0.000 0.942 212 K CB -0.220 32.255 32.500 -0.041 0.000 0.724 212 K HN 0.405 nan 8.250 nan 0.000 0.446 213 A N 0.690 123.508 122.820 -0.003 0.000 2.168 213 A HA -0.068 4.251 4.320 -0.002 0.000 0.215 213 A C 1.856 179.474 177.584 0.057 0.000 1.152 213 A CA 1.254 53.305 52.037 0.023 0.000 0.716 213 A CB -0.585 18.423 19.000 0.013 0.000 0.794 213 A HN 0.191 nan 8.150 nan 0.000 0.465 214 T N 0.224 114.839 114.554 0.102 0.000 2.915 214 T HA -0.001 4.349 4.350 -0.002 0.000 0.269 214 T C 2.105 176.880 174.700 0.126 0.000 1.071 214 T CA 1.204 63.398 62.100 0.156 0.000 1.132 214 T CB -0.244 68.827 68.868 0.338 0.000 0.878 214 T HN 0.583 nan 8.240 nan 0.000 0.479 215 A N 1.206 124.100 122.820 0.123 0.000 2.015 215 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 215 A C 2.154 179.770 177.584 0.054 0.000 1.163 215 A CA 0.825 52.913 52.037 0.086 0.000 0.646 215 A CB -0.715 18.334 19.000 0.082 0.000 0.806 215 A HN 0.489 nan 8.150 nan 0.000 0.448 216 L N -0.247 121.004 121.223 0.048 0.000 2.456 216 L HA -0.118 4.221 4.340 -0.002 0.000 0.224 216 L C 2.143 179.031 176.870 0.029 0.000 1.148 216 L CA 1.227 56.086 54.840 0.032 0.000 0.825 216 L CB -0.081 41.993 42.059 0.026 0.000 0.937 216 L HN 0.519 nan 8.230 nan 0.000 0.450 217 V N -4.915 115.021 119.914 0.037 0.000 3.484 217 V HA 0.202 4.321 4.120 -0.002 0.000 0.252 217 V C 0.805 176.917 176.094 0.030 0.000 1.282 217 V CA -0.165 62.154 62.300 0.032 0.000 1.104 217 V CB 0.378 32.223 31.823 0.037 0.000 0.868 217 V HN 0.073 nan 8.190 nan 0.000 0.457 218 L N 1.907 123.150 121.223 0.033 0.000 2.387 218 L HA 0.474 4.813 4.340 -0.002 0.000 0.259 218 L C -2.041 174.843 176.870 0.022 0.000 1.050 218 L CA -1.425 53.427 54.840 0.020 0.000 0.922 218 L CB 1.775 43.840 42.059 0.010 0.000 1.280 218 L HN 0.083 nan 8.230 nan 0.000 0.449 219 P HA -0.106 nan 4.420 nan 0.000 0.225 219 P C 1.337 178.647 177.300 0.016 0.000 1.148 219 P CA 0.731 63.843 63.100 0.020 0.000 0.779 219 P CB 0.264 31.974 31.700 0.016 0.000 0.780 220 S N -1.047 114.658 115.700 0.007 0.000 2.595 220 S HA -0.027 4.442 4.470 -0.002 0.000 0.235 220 S C 1.433 176.035 174.600 0.003 0.000 0.974 220 S CA 0.757 58.959 58.200 0.002 0.000 0.942 220 S CB -1.122 62.073 63.200 -0.007 0.000 0.766 220 S HN 0.187 nan 8.310 nan 0.000 0.536 221 L N 0.318 121.549 121.223 0.013 0.000 2.640 221 L HA 0.271 4.610 4.340 -0.002 0.000 0.230 221 L C 0.985 177.893 176.870 0.064 0.000 1.123 221 L CA -0.201 54.654 54.840 0.026 0.000 0.900 221 L CB -0.061 42.011 42.059 0.022 0.000 1.146 221 L HN 0.172 nan 8.230 nan 0.000 0.484 222 K N 1.415 121.845 120.400 0.051 0.000 2.491 222 K HA 0.041 4.360 4.320 -0.002 0.000 0.279 222 K C 1.179 177.810 176.600 0.051 0.000 1.026 222 K CA 0.981 57.299 56.287 0.052 0.000 1.070 222 K CB 0.193 32.715 32.500 0.036 0.000 0.887 222 K HN 0.247 nan 8.250 nan 0.000 0.481 223 G N 4.065 112.900 108.800 0.059 0.000 2.166 223 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 223 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 223 G C 0.540 175.478 174.900 0.063 0.000 0.986 223 G CA 0.699 45.830 45.100 0.051 0.000 0.683 223 G HN 0.791 nan 8.290 nan 0.000 0.527 224 R N -1.579 118.975 120.500 0.089 0.000 2.476 224 R HA 0.417 4.756 4.340 -0.002 0.000 0.276 224 R C -0.239 176.171 176.300 0.183 0.000 0.941 224 R CA -0.201 55.952 56.100 0.089 0.000 1.088 224 R CB 0.794 31.119 30.300 0.043 0.000 1.216 224 R HN 0.254 nan 8.270 nan 0.000 0.533 225 F N 0.701 120.648 119.950 -0.004 0.000 2.565 225 F HA 0.528 5.054 4.527 -0.001 0.000 0.313 225 F C -1.027 174.767 175.800 -0.009 0.000 1.091 225 F CA -1.607 56.388 58.000 -0.008 0.000 0.915 225 F CB 2.010 41.006 39.000 -0.008 0.000 1.208 225 F HN -0.175 nan 8.300 nan 0.000 0.453 226 D N 0.859 121.168 120.400 -0.151 0.000 2.764 226 D HA 0.644 5.283 4.640 -0.002 0.000 0.293 226 D C -0.931 175.190 176.300 -0.300 0.000 1.287 226 D CA 0.446 54.294 54.000 -0.252 0.000 0.768 226 D CB 1.998 42.750 40.800 -0.080 0.000 1.288 226 D HN 0.940 nan 8.370 nan 0.000 0.426 227 G N -0.551 108.119 108.800 -0.217 0.000 2.321 227 G HA2 0.497 4.456 3.960 -0.002 0.000 0.296 227 G HA3 0.497 4.456 3.960 -0.002 0.000 0.296 227 G C -1.753 173.079 174.900 -0.113 0.000 1.287 227 G CA -0.465 44.536 45.100 -0.165 0.000 0.846 227 G HN 0.455 nan 8.290 nan 0.000 0.508 228 M N -0.141 119.410 119.600 -0.082 0.000 2.727 228 M HA 0.892 5.371 4.480 -0.002 0.000 0.300 228 M C -0.385 175.889 176.300 -0.043 0.000 1.246 228 M CA -0.433 54.834 55.300 -0.056 0.000 0.835 228 M CB 2.278 34.856 32.600 -0.036 0.000 1.755 228 M HN 1.545 nan 8.290 nan 0.000 0.473 229 A N 2.009 124.809 122.820 -0.034 0.000 2.401 229 A HA 0.902 5.221 4.320 -0.002 0.000 0.310 229 A C -1.930 175.653 177.584 -0.001 0.000 1.075 229 A CA -0.627 51.400 52.037 -0.018 0.000 0.746 229 A CB 1.189 20.157 19.000 -0.054 0.000 1.277 229 A HN 0.777 nan 8.150 nan 0.000 0.425 230 L N 2.690 123.932 121.223 0.031 0.000 2.404 230 L HA 0.456 4.795 4.340 -0.002 0.000 0.272 230 L C -0.325 176.587 176.870 0.069 0.000 0.980 230 L CA -0.750 54.112 54.840 0.036 0.000 0.836 230 L CB 1.705 43.785 42.059 0.035 0.000 1.238 230 L HN 0.682 nan 8.230 nan 0.000 0.408 231 R N 2.657 123.196 120.500 0.064 0.000 2.410 231 R HA 0.662 5.001 4.340 -0.002 0.000 0.288 231 R C -0.456 175.904 176.300 0.101 0.000 1.051 231 R CA -0.484 55.680 56.100 0.108 0.000 1.021 231 R CB 1.935 32.295 30.300 0.099 0.000 1.032 231 R HN 0.443 nan 8.270 nan 0.000 0.481 232 V N -0.572 119.412 119.914 0.117 0.000 3.040 232 V HA 0.491 4.610 4.120 -0.002 0.000 0.312 232 V C -2.398 173.793 176.094 0.162 0.000 1.115 232 V CA -2.597 59.765 62.300 0.102 0.000 0.998 232 V CB 2.371 34.232 31.823 0.062 0.000 1.042 232 V HN 0.451 nan 8.190 nan 0.000 0.433 233 P HA 0.119 nan 4.420 nan 0.000 0.286 233 P C 0.178 177.568 177.300 0.150 0.000 1.577 233 P CA 0.637 63.892 63.100 0.258 0.000 0.805 233 P CB -0.936 30.859 31.700 0.158 0.000 1.706 234 T N -4.899 109.618 114.554 -0.061 0.000 2.925 234 T HA 0.634 4.983 4.350 -0.002 0.000 0.285 234 T C 1.172 175.478 174.700 -0.656 0.000 1.021 234 T CA -0.676 61.285 62.100 -0.231 0.000 1.042 234 T CB 2.102 70.890 68.868 -0.132 0.000 1.037 234 T HN -0.078 nan 8.240 nan 0.000 0.481 235 A N 1.141 123.621 122.820 -0.566 0.000 2.021 235 A HA 0.441 4.760 4.320 -0.002 0.000 0.216 235 A C 1.169 178.490 177.584 -0.438 0.000 1.163 235 A CA 0.635 52.268 52.037 -0.674 0.000 0.676 235 A CB -0.254 18.530 19.000 -0.361 0.000 0.818 235 A HN 0.981 nan 8.150 nan 0.000 0.453 236 T N -1.961 112.404 114.554 -0.314 0.000 3.087 236 T HA 0.523 4.872 4.350 -0.002 0.000 0.351 236 T C -0.792 173.798 174.700 -0.183 0.000 1.520 236 T CA 0.632 62.605 62.100 -0.212 0.000 1.111 236 T CB 0.908 69.688 68.868 -0.146 0.000 1.353 236 T HN 1.914 nan 8.240 nan 0.000 0.481 237 G N 2.209 110.885 108.800 -0.206 0.000 2.841 237 G HA2 0.372 4.331 3.960 -0.002 0.000 0.684 237 G HA3 0.372 4.331 3.960 -0.002 0.000 0.684 237 G C -0.879 173.825 174.900 -0.326 0.000 1.273 237 G CA -0.156 44.835 45.100 -0.181 0.000 0.811 237 G HN 0.962 nan 8.290 nan 0.000 0.631 238 S N -0.228 115.177 115.700 -0.491 0.000 2.638 238 S HA 0.860 5.329 4.470 -0.002 0.000 0.274 238 S C -0.695 173.628 174.600 -0.462 0.000 1.157 238 S CA -0.379 57.439 58.200 -0.637 0.000 0.826 238 S CB 2.215 64.686 63.200 -1.216 0.000 1.139 238 S HN 1.571 nan 8.310 nan 0.000 0.474 239 I N 0.758 121.167 120.570 -0.269 0.000 2.722 239 I HA 0.597 4.766 4.170 -0.002 0.000 0.295 239 I C -1.286 174.863 176.117 0.054 0.000 1.161 239 I CA -0.091 61.084 61.300 -0.208 0.000 1.032 239 I CB 2.048 39.642 38.000 -0.676 0.000 1.244 239 I HN 0.564 nan 8.210 nan 0.000 0.421 240 S N 4.550 120.334 115.700 0.140 0.000 2.475 240 S HA 0.382 4.851 4.470 -0.002 0.000 0.298 240 S C -1.085 173.436 174.600 -0.132 0.000 1.119 240 S CA -0.395 57.856 58.200 0.085 0.000 1.085 240 S CB 1.231 64.507 63.200 0.127 0.000 1.028 240 S HN 0.610 nan 8.310 nan 0.000 0.489 241 D N 2.738 123.011 120.400 -0.212 0.000 2.464 241 D HA 0.342 4.981 4.640 -0.002 0.000 0.243 241 D C -0.826 175.278 176.300 -0.326 0.000 1.104 241 D CA -0.392 53.288 54.000 -0.534 0.000 0.883 241 D CB 0.202 40.746 40.800 -0.427 0.000 1.050 241 D HN 0.362 nan 8.370 nan 0.000 0.524 242 I N 3.025 123.409 120.570 -0.311 0.000 2.312 242 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 242 I C 0.161 176.199 176.117 -0.130 0.000 1.031 242 I CA -0.263 60.966 61.300 -0.118 0.000 1.293 242 I CB 1.475 39.443 38.000 -0.053 0.000 1.403 242 I HN 0.196 nan 8.210 nan 0.000 0.484 243 T N 6.265 120.783 114.554 -0.059 0.000 2.853 243 T HA 0.588 4.937 4.350 -0.002 0.000 0.317 243 T C 0.031 174.722 174.700 -0.015 0.000 1.059 243 T CA -0.521 61.549 62.100 -0.050 0.000 0.954 243 T CB 0.877 69.721 68.868 -0.040 0.000 0.994 243 T HN 0.643 nan 8.240 nan 0.000 0.479 244 A N 3.335 126.129 122.820 -0.043 0.000 2.324 244 A HA 0.783 5.102 4.320 -0.002 0.000 0.330 244 A C -0.699 176.856 177.584 -0.050 0.000 1.165 244 A CA -0.751 51.253 52.037 -0.054 0.000 0.813 244 A CB 0.785 19.733 19.000 -0.086 0.000 1.197 244 A HN 0.645 nan 8.150 nan 0.000 0.484 245 L N 3.581 124.781 121.223 -0.038 0.000 2.262 245 L HA 0.527 4.866 4.340 -0.002 0.000 0.288 245 L C -0.525 176.325 176.870 -0.032 0.000 1.035 245 L CA -0.189 54.632 54.840 -0.032 0.000 0.820 245 L CB 0.130 42.180 42.059 -0.016 0.000 1.204 245 L HN 0.665 nan 8.230 nan 0.000 0.424 246 L N 4.124 125.322 121.223 -0.042 0.000 2.448 246 L HA 0.407 4.746 4.340 -0.002 0.000 0.258 246 L C 1.126 177.997 176.870 0.001 0.000 1.104 246 L CA -0.588 54.239 54.840 -0.021 0.000 0.800 246 L CB 0.473 42.495 42.059 -0.061 0.000 1.241 246 L HN 0.522 nan 8.230 nan 0.000 0.472 247 K N 0.378 120.799 120.400 0.035 0.000 2.458 247 K HA 0.090 4.409 4.320 -0.002 0.000 0.194 247 K C -0.434 176.190 176.600 0.040 0.000 1.024 247 K CA 0.160 56.469 56.287 0.036 0.000 1.108 247 K CB 0.153 32.679 32.500 0.044 0.000 0.846 247 K HN 0.476 nan 8.250 nan 0.000 0.518 248 R N -1.099 119.422 120.500 0.036 0.000 2.712 248 R HA 0.259 4.598 4.340 -0.002 0.000 0.272 248 R C -1.529 174.767 176.300 -0.007 0.000 1.032 248 R CA -0.964 55.155 56.100 0.031 0.000 0.874 248 R CB 0.672 31.015 30.300 0.072 0.000 1.256 248 R HN -0.144 nan 8.270 nan 0.000 0.468 249 E N 1.399 121.595 120.200 -0.007 0.000 2.299 249 E HA 0.254 4.603 4.350 -0.002 0.000 0.272 249 E C 0.030 176.603 176.600 -0.045 0.000 1.043 249 E CA -0.413 55.969 56.400 -0.030 0.000 0.895 249 E CB 1.404 31.096 29.700 -0.014 0.000 1.011 249 E HN 0.402 nan 8.360 nan 0.000 0.432 250 V N 0.117 119.967 119.914 -0.106 0.000 3.158 250 V HA 0.699 4.818 4.120 -0.002 0.000 0.315 250 V C 0.006 176.041 176.094 -0.099 0.000 1.148 250 V CA -0.956 61.259 62.300 -0.141 0.000 1.042 250 V CB 1.838 33.432 31.823 -0.383 0.000 1.101 250 V HN 0.709 nan 8.190 nan 0.000 0.448 251 T N -1.950 112.561 114.554 -0.072 0.000 2.912 251 T HA 0.744 5.093 4.350 -0.002 0.000 0.288 251 T C 1.097 175.775 174.700 -0.037 0.000 1.030 251 T CA -0.048 62.030 62.100 -0.036 0.000 1.020 251 T CB 1.655 70.522 68.868 -0.003 0.000 1.056 251 T HN 1.564 nan 8.240 nan 0.000 0.480 252 A N 1.131 123.943 122.820 -0.013 0.000 1.927 252 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 252 A C 2.076 179.684 177.584 0.040 0.000 1.185 252 A CA 2.173 54.217 52.037 0.011 0.000 0.639 252 A CB -1.145 17.872 19.000 0.028 0.000 0.820 252 A HN 0.935 nan 8.150 nan 0.000 0.451 253 E N -0.476 119.751 120.200 0.045 0.000 2.077 253 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 253 E C 1.952 178.600 176.600 0.079 0.000 0.989 253 E CA 1.436 57.876 56.400 0.066 0.000 0.800 253 E CB -0.216 29.517 29.700 0.054 0.000 0.746 253 E HN 0.763 nan 8.360 nan 0.000 0.452 254 E N -0.304 119.941 120.200 0.075 0.000 2.023 254 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 254 E C 1.990 178.726 176.600 0.227 0.000 1.003 254 E CA 1.620 58.105 56.400 0.142 0.000 0.809 254 E CB -0.043 29.736 29.700 0.132 0.000 0.755 254 E HN 0.054 nan 8.360 nan 0.000 0.449 255 V N 1.134 121.117 119.914 0.115 0.000 2.287 255 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 255 V C 1.718 177.925 176.094 0.189 0.000 1.053 255 V CA 2.380 64.764 62.300 0.141 0.000 1.027 255 V CB -0.765 31.030 31.823 -0.046 0.000 0.646 255 V HN 0.328 nan 8.190 nan 0.000 0.447 256 N N 0.242 119.036 118.700 0.157 0.000 2.244 256 N HA -0.066 4.673 4.740 -0.002 0.000 0.183 256 N C 1.922 177.457 175.510 0.042 0.000 1.016 256 N CA 1.024 54.196 53.050 0.203 0.000 0.866 256 N CB -0.318 38.356 38.487 0.311 0.000 0.980 256 N HN 0.491 nan 8.380 nan 0.000 0.430 257 A N 1.318 124.168 122.820 0.050 0.000 1.908 257 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 257 A C 2.332 179.892 177.584 -0.040 0.000 1.181 257 A CA 1.751 53.776 52.037 -0.020 0.000 0.627 257 A CB -0.859 18.160 19.000 0.032 0.000 0.818 257 A HN 0.346 nan 8.150 nan 0.000 0.445 258 A N -0.202 122.651 122.820 0.054 0.000 1.858 258 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 258 A C 2.181 179.759 177.584 -0.011 0.000 1.190 258 A CA 1.555 53.608 52.037 0.025 0.000 0.617 258 A CB -0.728 18.344 19.000 0.121 0.000 0.827 258 A HN 0.465 nan 8.150 nan 0.000 0.443 259 L N -0.536 120.706 121.223 0.033 0.000 2.042 259 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 259 L C 2.643 179.444 176.870 -0.115 0.000 1.076 259 L CA 2.016 56.875 54.840 0.031 0.000 0.749 259 L CB -0.421 41.735 42.059 0.160 0.000 0.893 259 L HN 0.500 nan 8.230 nan 0.000 0.432 260 K N 0.366 120.507 120.400 -0.432 0.000 2.009 260 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 260 K C 2.181 178.621 176.600 -0.266 0.000 1.049 260 K CA 1.490 57.365 56.287 -0.686 0.000 0.929 260 K CB -0.179 31.764 32.500 -0.928 0.000 0.714 260 K HN 0.253 nan 8.250 nan 0.000 0.440 261 A N 1.032 123.742 122.820 -0.184 0.000 1.917 261 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 261 A C 2.342 179.892 177.584 -0.057 0.000 1.182 261 A CA 2.170 54.148 52.037 -0.097 0.000 0.633 261 A CB -0.942 18.010 19.000 -0.080 0.000 0.819 261 A HN 0.539 nan 8.150 nan 0.000 0.448 262 A N -0.326 122.467 122.820 -0.045 0.000 1.902 262 A HA 0.182 4.501 4.320 -0.002 0.000 0.217 262 A C 2.526 180.120 177.584 0.017 0.000 1.181 262 A CA 2.102 54.134 52.037 -0.008 0.000 0.623 262 A CB -1.042 17.963 19.000 0.008 0.000 0.818 262 A HN 1.095 nan 8.150 nan 0.000 0.443 263 A N -0.006 122.830 122.820 0.026 0.000 1.902 263 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 263 A C 1.899 179.518 177.584 0.059 0.000 1.181 263 A CA 1.642 53.722 52.037 0.072 0.000 0.623 263 A CB -0.534 18.533 19.000 0.111 0.000 0.818 263 A HN 0.646 nan 8.150 nan 0.000 0.443 264 E N -0.477 119.735 120.200 0.020 0.000 2.208 264 E HA 0.036 4.385 4.350 -0.002 0.000 0.193 264 E C 1.641 178.252 176.600 0.019 0.000 0.988 264 E CA 0.395 56.809 56.400 0.023 0.000 0.828 264 E CB -0.106 29.594 29.700 0.000 0.000 0.763 264 E HN 0.589 nan 8.360 nan 0.000 0.478 265 G N 1.732 110.537 108.800 0.009 0.000 3.411 265 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.186 265 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.186 265 G C -1.358 173.552 174.900 0.016 0.000 1.766 265 G CA -0.209 44.895 45.100 0.007 0.000 0.971 265 G HN -0.017 nan 8.290 nan 0.000 0.590 266 P HA -0.076 nan 4.420 nan 0.000 0.217 266 P C 1.502 178.821 177.300 0.030 0.000 1.148 266 P CA 1.170 64.282 63.100 0.021 0.000 0.834 266 P CB 0.089 31.797 31.700 0.015 0.000 0.783 267 L N -1.411 119.832 121.223 0.034 0.000 2.611 267 L HA 0.163 4.502 4.340 -0.002 0.000 0.229 267 L C 1.340 178.242 176.870 0.053 0.000 1.137 267 L CA -0.342 54.523 54.840 0.042 0.000 0.901 267 L CB -0.356 41.735 42.059 0.052 0.000 1.098 267 L HN -0.080 nan 8.230 nan 0.000 0.456 268 K N 0.822 121.252 120.400 0.051 0.000 2.491 268 K HA 0.080 4.399 4.320 -0.002 0.000 0.279 268 K C 1.150 177.765 176.600 0.026 0.000 1.026 268 K CA 1.063 57.389 56.287 0.065 0.000 1.070 268 K CB 0.228 32.759 32.500 0.051 0.000 0.887 268 K HN 0.284 nan 8.250 nan 0.000 0.481 269 G N 3.505 112.320 108.800 0.026 0.000 2.194 269 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.236 269 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.236 269 G C 0.505 175.279 174.900 -0.210 0.000 0.987 269 G CA 0.139 45.145 45.100 -0.157 0.000 0.635 269 G HN 0.545 nan 8.290 nan 0.000 0.520 270 I N -0.888 119.665 120.570 -0.029 0.000 3.570 270 I HA 0.453 4.622 4.170 -0.002 0.000 0.270 270 I C 1.024 177.236 176.117 0.158 0.000 1.162 270 I CA 0.328 61.631 61.300 0.006 0.000 1.413 270 I CB -0.549 37.443 38.000 -0.012 0.000 1.437 270 I HN 0.224 nan 8.210 nan 0.000 0.457 271 L N 0.894 122.239 121.223 0.202 0.000 2.334 271 L HA 0.769 5.108 4.340 -0.002 0.000 0.272 271 L C -0.344 176.711 176.870 0.309 0.000 1.020 271 L CA -0.168 54.810 54.840 0.229 0.000 0.812 271 L CB 1.623 43.771 42.059 0.148 0.000 1.264 271 L HN 0.183 nan 8.230 nan 0.000 0.439 272 A N 2.980 125.910 122.820 0.183 0.000 2.527 272 A HA 0.704 5.023 4.320 -0.002 0.000 0.293 272 A C -2.105 175.561 177.584 0.137 0.000 1.117 272 A CA -0.430 51.607 52.037 0.001 0.000 0.723 272 A CB 1.224 19.886 19.000 -0.562 0.000 1.313 272 A HN 0.722 nan 8.150 nan 0.000 0.411 273 Y N -0.061 120.224 120.300 -0.026 0.000 2.470 273 Y HA 0.671 5.221 4.550 -0.001 0.000 0.341 273 Y C -0.427 175.482 175.900 0.014 0.000 1.021 273 Y CA -0.055 58.059 58.100 0.024 0.000 1.025 273 Y CB 2.211 40.694 38.460 0.039 0.000 1.266 273 Y HN 0.875 nan 8.280 nan 0.000 0.448 274 T N 4.307 118.556 114.554 -0.508 0.000 2.900 274 T HA 0.337 4.686 4.350 -0.002 0.000 0.303 274 T C -0.431 173.991 174.700 -0.463 0.000 1.142 274 T CA -0.503 61.373 62.100 -0.373 0.000 1.007 274 T CB 1.516 70.289 68.868 -0.157 0.000 1.156 274 T HN 0.839 nan 8.240 nan 0.000 0.490 275 E N 1.176 121.220 120.200 -0.259 0.000 2.526 275 E HA 0.150 4.499 4.350 -0.002 0.000 0.208 275 E C -0.577 175.970 176.600 -0.089 0.000 0.997 275 E CA -0.383 55.917 56.400 -0.168 0.000 0.961 275 E CB 0.536 30.190 29.700 -0.076 0.000 1.030 275 E HN 0.516 nan 8.360 nan 0.000 0.483 276 D N 2.241 122.591 120.400 -0.084 0.000 2.362 276 D HA 0.025 4.664 4.640 -0.002 0.000 0.242 276 D C 0.258 176.524 176.300 -0.057 0.000 1.132 276 D CA 0.284 54.247 54.000 -0.062 0.000 0.907 276 D CB 0.710 41.471 40.800 -0.066 0.000 1.195 276 D HN 0.001 nan 8.370 nan 0.000 0.429 277 E N 1.558 121.729 120.200 -0.048 0.000 2.122 277 E HA 0.159 4.508 4.350 -0.002 0.000 0.288 277 E C 0.351 176.918 176.600 -0.055 0.000 1.260 277 E CA -0.189 56.188 56.400 -0.038 0.000 1.344 277 E CB -0.226 29.455 29.700 -0.032 0.000 1.337 277 E HN 0.413 nan 8.360 nan 0.000 0.484 278 I N -1.445 119.074 120.570 -0.085 0.000 3.211 278 I HA 0.436 4.605 4.170 -0.002 0.000 0.297 278 I C 0.479 176.466 176.117 -0.218 0.000 1.095 278 I CA -0.904 60.288 61.300 -0.180 0.000 1.239 278 I CB 0.772 38.599 38.000 -0.288 0.000 1.455 278 I HN -0.038 nan 8.210 nan 0.000 0.630 279 V N 0.989 120.688 119.914 -0.359 0.000 3.165 279 V HA 0.348 4.467 4.120 -0.002 0.000 0.309 279 V C 0.747 176.422 176.094 -0.699 0.000 1.267 279 V CA -0.721 61.358 62.300 -0.368 0.000 1.067 279 V CB 1.277 33.020 31.823 -0.133 0.000 1.082 279 V HN 0.952 nan 8.190 nan 0.000 0.451 280 L N 1.023 121.922 121.223 -0.539 0.000 2.010 280 L HA -0.194 4.145 4.340 -0.002 0.000 0.219 280 L C 2.483 179.148 176.870 -0.341 0.000 1.077 280 L CA 2.556 57.132 54.840 -0.440 0.000 0.773 280 L CB -1.164 40.864 42.059 -0.052 0.000 0.892 280 L HN 0.901 nan 8.230 nan 0.000 0.436 281 Q N -0.485 119.174 119.800 -0.235 0.000 2.291 281 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 281 Q C 1.842 177.723 176.000 -0.199 0.000 0.976 281 Q CA 1.429 57.124 55.803 -0.180 0.000 0.875 281 Q CB -0.503 28.158 28.738 -0.129 0.000 0.927 281 Q HN 0.667 nan 8.270 nan 0.000 0.450 282 D N 0.441 120.677 120.400 -0.272 0.000 2.310 282 D HA -0.098 4.541 4.640 -0.002 0.000 0.212 282 D C 1.644 177.799 176.300 -0.242 0.000 0.965 282 D CA 0.630 54.480 54.000 -0.251 0.000 0.879 282 D CB 0.114 40.738 40.800 -0.293 0.000 0.921 282 D HN 0.419 nan 8.370 nan 0.000 0.510 283 I N -2.527 117.869 120.570 -0.290 0.000 4.018 283 I HA 0.111 4.280 4.170 -0.002 0.000 0.337 283 I C 0.400 176.487 176.117 -0.051 0.000 1.327 283 I CA -0.432 60.765 61.300 -0.171 0.000 1.100 283 I CB -0.273 37.608 38.000 -0.198 0.000 1.025 283 I HN -0.384 nan 8.210 nan 0.000 0.396 284 V N 3.215 123.086 119.914 -0.072 0.000 2.673 284 V HA -0.036 4.083 4.120 -0.002 0.000 0.303 284 V C 1.267 177.368 176.094 0.013 0.000 1.046 284 V CA 0.681 62.978 62.300 -0.004 0.000 1.126 284 V CB 0.507 32.294 31.823 -0.061 0.000 0.934 284 V HN 0.753 nan 8.190 nan 0.000 0.487 285 M N 1.818 121.464 119.600 0.076 0.000 2.818 285 M HA -0.179 4.300 4.480 -0.002 0.000 0.194 285 M C -0.033 176.259 176.300 -0.012 0.000 0.586 285 M CA 0.821 55.981 55.300 -0.234 0.000 0.664 285 M CB -0.708 31.587 32.600 -0.508 0.000 2.418 285 M HN 0.851 nan 8.290 nan 0.000 0.517 286 D N 0.996 121.507 120.400 0.186 0.000 2.225 286 D HA 0.262 4.901 4.640 -0.002 0.000 0.248 286 D C -1.685 174.869 176.300 0.423 0.000 1.096 286 D CA -1.311 52.847 54.000 0.265 0.000 0.863 286 D CB 1.267 42.185 40.800 0.197 0.000 1.156 286 D HN 0.192 nan 8.370 nan 0.000 0.450 287 P HA -0.053 nan 4.420 nan 0.000 0.233 287 P C -0.137 177.201 177.300 0.064 0.000 1.167 287 P CA 0.352 63.576 63.100 0.208 0.000 0.770 287 P CB 0.268 32.035 31.700 0.111 0.000 0.837 288 H N -0.469 118.677 119.070 0.127 0.000 2.707 288 H HA 0.176 4.731 4.556 -0.002 0.000 0.359 288 H C 1.723 177.128 175.328 0.128 0.000 1.113 288 H CA 0.462 56.575 56.048 0.108 0.000 1.422 288 H CB 0.543 30.380 29.762 0.124 0.000 1.443 288 H HN -0.133 nan 8.280 nan 0.000 0.591 289 S N 0.544 116.354 115.700 0.183 0.000 2.406 289 S HA -0.037 4.432 4.470 -0.002 0.000 0.228 289 S C 0.569 175.279 174.600 0.183 0.000 1.020 289 S CA 1.058 59.342 58.200 0.140 0.000 0.965 289 S CB 0.165 63.400 63.200 0.058 0.000 0.798 289 S HN 0.623 nan 8.310 nan 0.000 0.488 290 S N -0.188 115.648 115.700 0.226 0.000 2.543 290 S HA 0.578 5.047 4.470 -0.002 0.000 0.273 290 S C -1.714 173.031 174.600 0.242 0.000 1.152 290 S CA -0.828 57.508 58.200 0.226 0.000 0.910 290 S CB 0.627 63.903 63.200 0.126 0.000 1.105 290 S HN 0.128 nan 8.310 nan 0.000 0.465 291 I N 4.132 124.867 120.570 0.275 0.000 2.382 291 I HA 0.379 4.548 4.170 -0.002 0.000 0.285 291 I C -0.349 175.917 176.117 0.249 0.000 1.007 291 I CA -0.809 60.627 61.300 0.227 0.000 1.142 291 I CB 1.902 40.035 38.000 0.222 0.000 1.289 291 I HN 0.424 nan 8.210 nan 0.000 0.453 292 V N 5.028 125.056 119.914 0.190 0.000 2.479 292 V HA 0.014 4.133 4.120 -0.002 0.000 0.281 292 V C 0.481 176.625 176.094 0.083 0.000 1.031 292 V CA -0.097 62.306 62.300 0.173 0.000 1.038 292 V CB 0.745 32.715 31.823 0.244 0.000 0.981 292 V HN 0.660 nan 8.190 nan 0.000 0.478 293 D N 4.516 125.002 120.400 0.142 0.000 2.483 293 D HA 0.317 4.956 4.640 -0.002 0.000 0.220 293 D C 1.120 177.424 176.300 0.006 0.000 1.173 293 D CA 0.335 54.397 54.000 0.103 0.000 0.964 293 D CB 1.402 42.310 40.800 0.180 0.000 1.046 293 D HN 0.639 nan 8.370 nan 0.000 0.517 294 A N 4.592 127.318 122.820 -0.158 0.000 1.915 294 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 294 A C 1.955 179.529 177.584 -0.017 0.000 1.198 294 A CA 1.386 53.343 52.037 -0.132 0.000 0.647 294 A CB -0.224 18.547 19.000 -0.382 0.000 0.825 294 A HN 0.521 nan 8.150 nan 0.000 0.456 295 K N -0.710 119.664 120.400 -0.042 0.000 2.555 295 K HA 0.145 4.464 4.320 -0.002 0.000 0.193 295 K C 1.153 177.734 176.600 -0.031 0.000 1.032 295 K CA 0.387 56.661 56.287 -0.022 0.000 1.004 295 K CB -0.179 32.302 32.500 -0.032 0.000 0.804 295 K HN 0.513 nan 8.250 nan 0.000 0.496 296 L N 0.430 121.630 121.223 -0.038 0.000 2.585 296 L HA 0.031 4.370 4.340 -0.002 0.000 0.226 296 L C 0.442 177.357 176.870 0.076 0.000 1.113 296 L CA 0.108 54.878 54.840 -0.116 0.000 0.876 296 L CB 0.142 41.947 42.059 -0.424 0.000 1.072 296 L HN -0.015 nan 8.230 nan 0.000 0.468 297 T N 1.828 116.457 114.554 0.126 0.000 2.916 297 T HA 0.166 4.515 4.350 -0.002 0.000 0.303 297 T C 0.138 174.896 174.700 0.097 0.000 1.025 297 T CA 0.337 62.525 62.100 0.147 0.000 1.142 297 T CB 0.897 69.835 68.868 0.117 0.000 0.947 297 T HN 0.108 nan 8.240 nan 0.000 0.544 298 K N 0.680 121.135 120.400 0.092 0.000 2.482 298 K HA 0.745 5.064 4.320 -0.002 0.000 0.257 298 K C -1.308 175.303 176.600 0.018 0.000 0.969 298 K CA -1.025 55.294 56.287 0.053 0.000 0.842 298 K CB 2.615 35.156 32.500 0.067 0.000 1.359 298 K HN 0.622 nan 8.250 nan 0.000 0.441 299 A N 2.577 125.396 122.820 -0.001 0.000 2.437 299 A HA 0.553 4.872 4.320 -0.002 0.000 0.293 299 A C -1.228 176.342 177.584 -0.022 0.000 1.038 299 A CA -0.660 51.360 52.037 -0.028 0.000 0.708 299 A CB 0.866 19.831 19.000 -0.057 0.000 1.251 299 A HN 0.559 nan 8.150 nan 0.000 0.409 303 N N 0.601 119.275 118.700 -0.044 0.000 2.322 303 N HA 0.186 4.925 4.740 -0.002 0.000 0.194 303 N C 0.573 176.045 175.510 -0.064 0.000 1.126 303 N CA 0.007 53.022 53.050 -0.058 0.000 0.845 303 N CB 0.517 38.983 38.487 -0.036 0.000 0.976 303 N HN 0.428 nan 8.380 nan 0.000 0.475 304 M N 1.052 120.620 119.600 -0.054 0.000 2.205 304 M HA 0.369 4.848 4.480 -0.002 0.000 0.344 304 M C -1.397 174.868 176.300 -0.058 0.000 1.085 304 M CA -0.614 54.657 55.300 -0.048 0.000 1.001 304 M CB 1.773 34.356 32.600 -0.028 0.000 1.626 304 M HN -0.215 nan 8.290 nan 0.000 0.442 305 V N 4.609 124.481 119.914 -0.069 0.000 3.046 305 V HA 0.661 4.780 4.120 -0.002 0.000 0.316 305 V C -1.111 174.952 176.094 -0.052 0.000 1.104 305 V CA -0.718 61.539 62.300 -0.072 0.000 1.006 305 V CB 2.643 34.391 31.823 -0.125 0.000 1.058 305 V HN 0.853 nan 8.190 nan 0.000 0.440 306 K N 2.007 122.388 120.400 -0.031 0.000 2.535 306 K HA 0.766 5.085 4.320 -0.002 0.000 0.250 306 K C -2.191 174.392 176.600 -0.029 0.000 0.948 306 K CA -0.378 55.876 56.287 -0.055 0.000 0.796 306 K CB 2.163 34.664 32.500 0.003 0.000 1.216 306 K HN 0.446 nan 8.250 nan 0.000 0.432 307 V N 3.934 123.762 119.914 -0.143 0.000 3.040 307 V HA 0.617 4.736 4.120 -0.002 0.000 0.312 307 V C -1.278 174.698 176.094 -0.197 0.000 1.115 307 V CA -0.808 61.483 62.300 -0.016 0.000 0.998 307 V CB 1.847 33.676 31.823 0.010 0.000 1.042 307 V HN 0.626 nan 8.190 nan 0.000 0.433 308 F N 1.481 121.415 119.950 -0.027 0.000 2.540 308 F HA 0.848 5.374 4.527 -0.002 0.000 0.317 308 F C 0.233 175.982 175.800 -0.084 0.000 1.104 308 F CA -0.593 57.349 58.000 -0.096 0.000 0.913 308 F CB 2.171 41.061 39.000 -0.183 0.000 1.170 308 F HN 0.579 nan 8.300 nan 0.000 0.450 309 A N 2.836 125.698 122.820 0.070 0.000 2.408 309 A HA 0.689 5.008 4.320 -0.002 0.000 0.295 309 A C -1.712 175.968 177.584 0.159 0.000 1.040 309 A CA -0.715 51.399 52.037 0.129 0.000 0.707 309 A CB 0.556 19.645 19.000 0.148 0.000 1.235 309 A HN 0.773 nan 8.150 nan 0.000 0.418 310 W N 0.719 122.160 121.300 0.235 0.000 2.213 310 W HA 0.633 5.292 4.660 -0.002 0.000 0.356 310 W C -0.147 176.585 176.519 0.355 0.000 1.273 310 W CA 0.562 58.034 57.345 0.212 0.000 1.391 310 W CB 0.696 30.210 29.460 0.089 0.000 1.187 310 W HN 0.716 nan 8.180 nan 0.000 0.649 311 Y N -1.052 119.459 120.300 0.352 0.000 2.409 311 Y HA 0.238 4.787 4.550 -0.002 0.000 0.321 311 Y C -1.367 174.656 175.900 0.205 0.000 1.209 311 Y CA -1.869 56.379 58.100 0.247 0.000 1.086 311 Y CB 0.361 38.940 38.460 0.198 0.000 1.320 311 Y HN 0.301 nan 8.280 nan 0.000 0.440 312 D N 3.765 124.335 120.400 0.282 0.000 2.365 312 D HA 0.089 4.728 4.640 -0.002 0.000 0.237 312 D C 0.761 177.221 176.300 0.265 0.000 1.190 312 D CA -0.081 54.041 54.000 0.203 0.000 0.867 312 D CB 0.611 41.583 40.800 0.287 0.000 1.050 312 D HN 0.783 nan 8.370 nan 0.000 0.491 313 N N 3.183 121.965 118.700 0.138 0.000 2.513 313 N HA -0.180 4.559 4.740 -0.002 0.000 0.187 313 N C 0.639 176.301 175.510 0.253 0.000 1.056 313 N CA 0.872 54.065 53.050 0.239 0.000 0.907 313 N CB 0.239 38.773 38.487 0.078 0.000 0.954 313 N HN 0.578 nan 8.380 nan 0.000 0.445 314 E N -0.456 119.917 120.200 0.287 0.000 2.152 314 E HA 0.025 4.374 4.350 -0.002 0.000 0.195 314 E C 1.485 178.288 176.600 0.339 0.000 0.934 314 E CA -0.128 56.468 56.400 0.327 0.000 0.869 314 E CB -0.153 29.801 29.700 0.423 0.000 0.842 314 E HN 0.336 nan 8.360 nan 0.000 0.472 315 W N 1.581 122.956 121.300 0.126 0.000 2.443 315 W HA -0.034 4.625 4.660 -0.002 0.000 0.296 315 W C 2.042 178.597 176.519 0.060 0.000 1.202 315 W CA 1.579 58.916 57.345 -0.013 0.000 1.312 315 W CB -0.003 29.390 29.460 -0.111 0.000 1.120 315 W HN 0.113 nan 8.180 nan 0.000 0.536 316 G N -0.497 108.466 108.800 0.271 0.000 2.421 316 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.216 316 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.216 316 G C 1.223 176.170 174.900 0.080 0.000 1.171 316 G CA 1.186 46.395 45.100 0.181 0.000 0.775 316 G HN 0.350 nan 8.290 nan 0.000 0.543 317 Y N 1.824 122.152 120.300 0.046 0.000 2.070 317 Y HA 0.029 4.578 4.550 -0.001 0.000 0.279 317 Y C 3.043 178.891 175.900 -0.087 0.000 1.134 317 Y CA 1.770 59.874 58.100 0.007 0.000 1.113 317 Y CB -0.559 37.944 38.460 0.072 0.000 0.981 317 Y HN 0.250 nan 8.280 nan 0.000 0.487 318 A N 0.754 123.575 122.820 0.002 0.000 1.971 318 A HA -0.313 4.006 4.320 -0.002 0.000 0.222 318 A C 2.130 179.493 177.584 -0.369 0.000 1.182 318 A CA 2.231 54.152 52.037 -0.194 0.000 0.649 318 A CB -1.010 17.841 19.000 -0.249 0.000 0.818 318 A HN 0.713 nan 8.150 nan 0.000 0.458 319 N N -0.908 117.534 118.700 -0.430 0.000 2.106 319 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 319 N C 1.904 177.226 175.510 -0.314 0.000 1.029 319 N CA 1.137 53.951 53.050 -0.394 0.000 0.848 319 N CB -0.256 38.017 38.487 -0.357 0.000 1.007 319 N HN 0.309 nan 8.380 nan 0.000 0.423 320 R N 1.101 121.409 120.500 -0.321 0.000 2.083 320 R HA -0.061 4.278 4.340 -0.002 0.000 0.237 320 R C 2.306 178.386 176.300 -0.368 0.000 1.137 320 R CA 0.596 56.497 56.100 -0.332 0.000 0.951 320 R CB -1.259 28.824 30.300 -0.362 0.000 0.851 320 R HN 0.131 nan 8.270 nan 0.000 0.434 321 V N 1.333 120.970 119.914 -0.461 0.000 2.332 321 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 321 V C 2.551 178.504 176.094 -0.236 0.000 1.055 321 V CA 1.918 64.013 62.300 -0.342 0.000 1.038 321 V CB -0.938 30.721 31.823 -0.273 0.000 0.651 321 V HN 0.354 nan 8.190 nan 0.000 0.450 322 A N -0.171 122.508 122.820 -0.235 0.000 1.865 322 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 322 A C 2.043 179.522 177.584 -0.174 0.000 1.191 322 A CA 2.098 54.021 52.037 -0.189 0.000 0.623 322 A CB -0.765 18.111 19.000 -0.207 0.000 0.826 322 A HN 0.528 nan 8.150 nan 0.000 0.444 323 D N -0.484 119.800 120.400 -0.193 0.000 2.126 323 D HA -0.174 4.465 4.640 -0.002 0.000 0.190 323 D C 1.835 178.036 176.300 -0.166 0.000 1.001 323 D CA 1.593 55.488 54.000 -0.175 0.000 0.841 323 D CB -0.480 40.202 40.800 -0.197 0.000 0.949 323 D HN 0.316 nan 8.370 nan 0.000 0.446 324 L N 0.490 121.599 121.223 -0.189 0.000 2.046 324 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 324 L C 2.345 179.108 176.870 -0.180 0.000 1.077 324 L CA 1.133 55.858 54.840 -0.193 0.000 0.747 324 L CB -0.400 41.533 42.059 -0.208 0.000 0.896 324 L HN -0.117 nan 8.230 nan 0.000 0.432 325 V N -0.272 119.548 119.914 -0.158 0.000 2.287 325 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 325 V C 2.532 178.561 176.094 -0.108 0.000 1.053 325 V CA 2.085 64.307 62.300 -0.130 0.000 1.027 325 V CB -0.548 31.207 31.823 -0.113 0.000 0.646 325 V HN 0.511 nan 8.190 nan 0.000 0.447 326 E N -0.529 119.609 120.200 -0.104 0.000 2.118 326 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 326 E C 2.132 178.696 176.600 -0.060 0.000 0.992 326 E CA 1.517 57.870 56.400 -0.078 0.000 0.804 326 E CB -0.178 29.475 29.700 -0.079 0.000 0.741 326 E HN 0.483 nan 8.360 nan 0.000 0.458 327 L N 0.509 121.686 121.223 -0.076 0.000 2.027 327 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 327 L C 2.273 179.125 176.870 -0.030 0.000 1.074 327 L CA 1.083 55.899 54.840 -0.040 0.000 0.745 327 L CB -0.161 41.870 42.059 -0.046 0.000 0.898 327 L HN -0.098 nan 8.230 nan 0.000 0.433 328 V N -0.008 119.834 119.914 -0.120 0.000 2.392 328 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 328 V C 2.485 178.595 176.094 0.026 0.000 1.059 328 V CA 2.110 64.361 62.300 -0.082 0.000 1.051 328 V CB -0.647 31.067 31.823 -0.181 0.000 0.658 328 V HN 0.440 nan 8.190 nan 0.000 0.455 329 L N -0.064 121.154 121.223 -0.009 0.000 2.027 329 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 329 L C 3.132 180.018 176.870 0.025 0.000 1.074 329 L CA 2.041 56.885 54.840 0.007 0.000 0.745 329 L CB -0.949 41.101 42.059 -0.015 0.000 0.898 329 L HN 0.343 nan 8.230 nan 0.000 0.433 330 R N 0.310 120.823 120.500 0.022 0.000 2.120 330 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 330 R C 2.076 178.408 176.300 0.052 0.000 1.123 330 R CA 1.235 57.352 56.100 0.029 0.000 0.975 330 R CB -0.904 29.409 30.300 0.022 0.000 0.866 330 R HN 0.170 nan 8.270 nan 0.000 0.446 331 K N -0.730 119.725 120.400 0.092 0.000 2.439 331 K HA 0.071 4.390 4.320 -0.002 0.000 0.197 331 K C 0.603 177.254 176.600 0.086 0.000 1.041 331 K CA 0.715 57.072 56.287 0.116 0.000 0.970 331 K CB -0.349 32.304 32.500 0.254 0.000 0.773 331 K HN 0.794 nan 8.250 nan 0.000 0.479 332 G N -0.065 108.783 108.800 0.079 0.000 3.409 332 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.686 332 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.686 332 G C -0.109 174.839 174.900 0.080 0.000 1.017 332 G CA -0.217 44.919 45.100 0.060 0.000 0.854 332 G HN 0.297 nan 8.290 nan 0.000 0.508 333 V N 0.000 119.954 119.914 0.067 0.000 2.409 333 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 333 V CA 0.000 62.345 62.300 0.076 0.000 1.235 333 V CB 0.000 31.853 31.823 0.050 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556