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 1fod_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTSAGESADP VTTTVENYGG ETQIQRRQHT DVSFIMDRFV KVTPQNQINI DATA SEQUENCE LDLMQVPSHT LVGGLLRAST YYFSDLEIAV KHEGDLTWVP NGAPEKALDN DATA SEQUENCE TTNPTAYHKA PLTRLALPYT APHRVLATVY NGECRYSRNA VPNLRGDLQV DATA SEQUENCE LAQKVARTLP TSFNYGAIKA TRVTELLYRM KRAETYCPRP LLAIHPTEAR DATA SEQUENCE HKQKIVAPVK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.021 0.000 1.109 1 T CA 0.000 62.115 62.100 0.026 0.000 1.349 1 T CB 0.000 68.880 68.868 0.021 0.000 0.612 2 T N -0.512 114.052 114.554 0.017 0.000 2.928 2 T HA 0.877 5.227 4.350 -0.000 0.000 0.284 2 T C 0.053 174.761 174.700 0.013 0.000 1.008 2 T CA -0.422 61.687 62.100 0.014 0.000 1.057 2 T CB 1.267 70.142 68.868 0.012 0.000 1.018 2 T HN 1.219 nan 8.240 nan 0.000 0.493 3 S N 0.032 115.739 115.700 0.012 0.000 2.643 3 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 3 S C -0.742 173.864 174.600 0.010 0.000 1.166 3 S CA -1.034 57.172 58.200 0.010 0.000 0.815 3 S CB 0.922 64.128 63.200 0.011 0.000 1.139 3 S HN 1.360 nan 8.310 nan 0.000 0.472 4 A N 0.535 123.361 122.820 0.009 0.000 2.343 4 A HA 0.632 4.952 4.320 -0.000 0.000 0.305 4 A C 1.305 178.894 177.584 0.009 0.000 1.308 4 A CA -0.178 51.864 52.037 0.008 0.000 0.949 4 A CB -0.800 18.204 19.000 0.008 0.000 1.148 4 A HN 1.394 nan 8.150 nan 0.000 0.545 5 G N 1.737 110.543 108.800 0.009 0.000 2.448 5 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 5 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 5 G C 0.960 175.866 174.900 0.009 0.000 1.127 5 G CA 1.054 46.160 45.100 0.010 0.000 0.766 5 G HN 0.739 nan 8.290 nan 0.000 0.552 6 E N 0.535 120.740 120.200 0.009 0.000 2.274 6 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 6 E C 2.549 179.155 176.600 0.009 0.000 0.996 6 E CA 0.734 57.139 56.400 0.008 0.000 0.840 6 E CB -0.145 29.559 29.700 0.007 0.000 0.772 6 E HN 0.365 nan 8.360 nan 0.000 0.491 7 S N 0.002 115.707 115.700 0.009 0.000 2.353 7 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 7 S C 1.609 176.216 174.600 0.010 0.000 1.035 7 S CA 2.118 60.324 58.200 0.009 0.000 1.025 7 S CB -0.238 62.967 63.200 0.009 0.000 0.902 7 S HN 0.439 nan 8.310 nan 0.000 0.440 8 A N -0.583 122.243 122.820 0.011 0.000 3.410 8 A HA -0.123 4.197 4.320 -0.000 0.000 0.253 8 A C -0.016 177.575 177.584 0.012 0.000 1.178 8 A CA 0.771 52.816 52.037 0.012 0.000 1.334 8 A CB -2.599 16.409 19.000 0.013 0.000 1.097 8 A HN 0.582 nan 8.150 nan 0.000 0.921 9 D N 2.126 122.533 120.400 0.011 0.000 2.383 9 D HA 0.443 5.083 4.640 -0.000 0.000 0.252 9 D C -1.796 174.511 176.300 0.011 0.000 1.166 9 D CA -0.341 53.665 54.000 0.011 0.000 0.879 9 D CB 0.676 41.481 40.800 0.010 0.000 1.164 9 D HN 0.475 nan 8.370 nan 0.000 0.462 10 P HA 0.064 nan 4.420 nan 0.000 0.271 10 P C -0.607 176.699 177.300 0.010 0.000 1.216 10 P CA -0.299 62.808 63.100 0.011 0.000 0.771 10 P CB 0.843 32.549 31.700 0.011 0.000 0.864 11 V N 4.041 123.962 119.914 0.011 0.000 2.350 11 V HA 0.238 4.358 4.120 -0.000 0.000 0.285 11 V C 0.204 176.305 176.094 0.011 0.000 1.014 11 V CA -0.111 62.196 62.300 0.011 0.000 0.831 11 V CB 1.598 33.428 31.823 0.012 0.000 1.000 11 V HN 0.557 nan 8.190 nan 0.000 0.433 12 T N 3.609 118.169 114.554 0.009 0.000 2.963 12 T HA 0.336 4.686 4.350 -0.000 0.000 0.343 12 T C 0.408 175.111 174.700 0.006 0.000 1.146 12 T CA -0.438 61.667 62.100 0.008 0.000 1.016 12 T CB 0.713 69.583 68.868 0.003 0.000 1.046 12 T HN 0.832 nan 8.240 nan 0.000 0.496 13 T N 1.012 115.573 114.554 0.012 0.000 2.788 13 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 13 T C 0.608 175.305 174.700 -0.005 0.000 1.007 13 T CA -0.751 61.355 62.100 0.009 0.000 1.005 13 T CB 0.918 69.805 68.868 0.030 0.000 1.012 13 T HN 0.545 nan 8.240 nan 0.000 0.530 14 T N -2.539 111.998 114.554 -0.030 0.000 2.916 14 T HA 0.464 4.814 4.350 -0.000 0.000 0.292 14 T C 1.362 175.970 174.700 -0.152 0.000 1.064 14 T CA -0.353 61.706 62.100 -0.067 0.000 1.011 14 T CB 1.301 70.127 68.868 -0.069 0.000 1.152 14 T HN 0.930 nan 8.240 nan 0.000 0.510 15 V N -1.363 118.412 119.914 -0.231 0.000 3.241 15 V HA 0.014 4.134 4.120 -0.000 0.000 0.269 15 V C 1.945 177.654 176.094 -0.641 0.000 1.151 15 V CA 1.321 63.282 62.300 -0.565 0.000 1.158 15 V CB -1.426 30.176 31.823 -0.367 0.000 0.764 15 V HN 0.839 nan 8.190 nan 0.000 0.508 16 E N 1.618 121.625 120.200 -0.321 0.000 2.153 16 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 16 E C 1.956 178.433 176.600 -0.204 0.000 0.988 16 E CA 1.394 57.660 56.400 -0.224 0.000 0.811 16 E CB -0.535 29.093 29.700 -0.120 0.000 0.746 16 E HN 0.686 nan 8.360 nan 0.000 0.466 17 N N -0.215 118.375 118.700 -0.184 0.000 2.258 17 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 17 N C 0.559 176.096 175.510 0.044 0.000 1.012 17 N CA 1.276 54.303 53.050 -0.040 0.000 0.870 17 N CB -0.165 38.354 38.487 0.053 0.000 0.977 17 N HN 0.478 nan 8.380 nan 0.000 0.434 18 Y N -4.252 116.048 120.300 0.000 0.000 2.713 18 Y HA 0.617 5.167 4.550 -0.000 0.000 0.269 18 Y C 1.018 176.918 175.900 -0.000 0.000 1.106 18 Y CA -0.616 57.484 58.100 0.000 0.000 1.174 18 Y CB 0.067 38.528 38.460 0.001 0.000 1.186 18 Y HN -0.054 nan 8.280 nan 0.000 0.555 19 G N -0.227 108.533 108.800 -0.067 0.000 2.131 19 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.223 19 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.223 19 G C 0.512 175.360 174.900 -0.087 0.000 0.990 19 G CA -0.172 44.901 45.100 -0.045 0.000 0.671 19 G HN 1.004 nan 8.290 nan 0.000 0.521 20 G N -0.949 107.721 108.800 -0.217 0.000 2.532 20 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 20 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 20 G C -0.396 174.423 174.900 -0.135 0.000 1.349 20 G CA 0.180 45.180 45.100 -0.168 0.000 1.038 20 G HN 0.501 nan 8.290 nan 0.000 0.518 21 E N -0.963 119.178 120.200 -0.099 0.000 2.260 21 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 21 E C -0.873 175.688 176.600 -0.065 0.000 0.887 21 E CA -0.499 55.856 56.400 -0.075 0.000 0.777 21 E CB 1.417 31.087 29.700 -0.050 0.000 1.205 21 E HN 0.320 nan 8.360 nan 0.000 0.414 22 T N 4.116 118.632 114.554 -0.064 0.000 2.870 22 T HA 0.098 4.448 4.350 -0.000 0.000 0.300 22 T C -0.012 174.666 174.700 -0.038 0.000 0.989 22 T CA -0.431 61.639 62.100 -0.050 0.000 1.139 22 T CB 0.791 69.630 68.868 -0.049 0.000 0.920 22 T HN 0.345 nan 8.240 nan 0.000 0.537 23 Q N 1.558 121.339 119.800 -0.032 0.000 2.171 23 Q HA 0.508 4.848 4.340 -0.000 0.000 0.217 23 Q C 0.364 176.348 176.000 -0.027 0.000 0.995 23 Q CA -0.846 54.940 55.803 -0.027 0.000 0.979 23 Q CB 0.938 29.663 28.738 -0.023 0.000 1.152 23 Q HN 0.750 nan 8.270 nan 0.000 0.525 24 I N -0.367 120.186 120.570 -0.028 0.000 2.612 24 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 24 I C -0.431 175.666 176.117 -0.034 0.000 1.011 24 I CA -0.381 60.901 61.300 -0.030 0.000 1.326 24 I CB 1.121 39.102 38.000 -0.031 0.000 1.427 24 I HN 0.354 nan 8.210 nan 0.000 0.537 25 Q N 5.669 125.447 119.800 -0.037 0.000 2.375 25 Q HA 0.532 4.872 4.340 -0.000 0.000 0.271 25 Q C -1.606 174.359 176.000 -0.058 0.000 1.074 25 Q CA -0.675 55.102 55.803 -0.043 0.000 0.808 25 Q CB 1.883 30.600 28.738 -0.035 0.000 1.327 25 Q HN 0.866 nan 8.270 nan 0.000 0.441 26 R N 2.179 122.633 120.500 -0.078 0.000 2.310 26 R HA 0.432 4.772 4.340 -0.000 0.000 0.316 26 R C 0.064 176.286 176.300 -0.130 0.000 1.004 26 R CA -0.309 55.727 56.100 -0.108 0.000 0.900 26 R CB 1.235 31.460 30.300 -0.126 0.000 1.152 26 R HN 0.560 nan 8.270 nan 0.000 0.513 27 R N 1.904 122.340 120.500 -0.107 0.000 2.721 27 R HA 0.017 4.357 4.340 -0.000 0.000 0.296 27 R C 0.565 176.796 176.300 -0.114 0.000 1.174 27 R CA -0.111 55.933 56.100 -0.092 0.000 1.129 27 R CB 0.426 30.697 30.300 -0.048 0.000 1.316 27 R HN 0.427 nan 8.270 nan 0.000 0.571 28 Q N -0.291 119.387 119.800 -0.205 0.000 2.226 28 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 28 Q C 1.083 176.926 176.000 -0.261 0.000 0.975 28 Q CA 1.311 56.956 55.803 -0.263 0.000 0.866 28 Q CB -0.038 28.478 28.738 -0.371 0.000 0.915 28 Q HN 0.398 nan 8.270 nan 0.000 0.440 29 H N -1.264 117.654 119.070 -0.253 0.000 2.548 29 H HA 0.103 4.659 4.556 -0.000 0.000 0.268 29 H C 1.064 176.422 175.328 0.050 0.000 0.975 29 H CA 1.417 57.388 56.048 -0.128 0.000 1.195 29 H CB -0.001 29.754 29.762 -0.011 0.000 1.397 29 H HN 0.341 nan 8.280 nan 0.000 0.572 30 T N -2.638 111.991 114.554 0.124 0.000 3.215 30 T HA 0.092 4.442 4.350 -0.000 0.000 0.271 30 T C 0.247 174.997 174.700 0.082 0.000 1.012 30 T CA -0.570 61.594 62.100 0.106 0.000 0.899 30 T CB -0.073 68.834 68.868 0.065 0.000 1.089 30 T HN 0.030 nan 8.240 nan 0.000 0.552 31 D N 0.643 121.100 120.400 0.095 0.000 2.348 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.253 31 D C 1.362 177.738 176.300 0.126 0.000 1.161 31 D CA -0.313 53.738 54.000 0.084 0.000 0.876 31 D CB 1.284 42.123 40.800 0.066 0.000 1.160 31 D HN -0.114 nan 8.370 nan 0.000 0.459 32 V N 3.098 123.053 119.914 0.069 0.000 2.255 32 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 32 V C 2.318 178.446 176.094 0.058 0.000 1.051 32 V CA 1.865 64.193 62.300 0.047 0.000 1.018 32 V CB -0.589 31.239 31.823 0.008 0.000 0.641 32 V HN 0.644 nan 8.190 nan 0.000 0.445 33 S N -0.677 115.066 115.700 0.071 0.000 2.370 33 S HA -0.220 4.249 4.470 -0.000 0.000 0.226 33 S C 1.756 176.410 174.600 0.090 0.000 1.033 33 S CA 2.186 60.428 58.200 0.070 0.000 1.011 33 S CB -0.438 62.809 63.200 0.079 0.000 0.852 33 S HN 0.621 nan 8.310 nan 0.000 0.457 34 F N 1.389 121.334 119.950 -0.008 0.000 2.084 34 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 34 F C 1.966 177.748 175.800 -0.029 0.000 1.111 34 F CA 1.079 59.074 58.000 -0.009 0.000 1.224 34 F CB -0.418 38.594 39.000 0.020 0.000 0.991 34 F HN 0.132 nan 8.300 nan 0.000 0.471 35 I N 0.287 120.916 120.570 0.098 0.000 2.286 35 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 35 I C 1.948 177.981 176.117 -0.140 0.000 1.115 35 I CA 1.328 62.599 61.300 -0.049 0.000 1.392 35 I CB -0.369 37.692 38.000 0.101 0.000 1.065 35 I HN 0.145 nan 8.210 nan 0.000 0.418 36 M N -0.598 118.944 119.600 -0.097 0.000 2.460 36 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 36 M C 0.762 176.956 176.300 -0.177 0.000 1.071 36 M CA 0.799 56.027 55.300 -0.120 0.000 1.096 36 M CB -1.364 31.185 32.600 -0.086 0.000 1.408 36 M HN 0.148 nan 8.290 nan 0.000 0.463 37 D N 2.747 123.010 120.400 -0.229 0.000 2.896 37 D HA 0.142 4.782 4.640 -0.000 0.000 0.240 37 D C -0.252 175.856 176.300 -0.320 0.000 1.193 37 D CA 0.010 53.850 54.000 -0.267 0.000 0.983 37 D CB 0.096 40.757 40.800 -0.231 0.000 1.074 37 D HN 0.263 nan 8.370 nan 0.000 0.496 38 R N 0.128 120.454 120.500 -0.290 0.000 2.668 38 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 38 R C -0.738 175.451 176.300 -0.184 0.000 1.019 38 R CA -0.784 55.181 56.100 -0.225 0.000 0.894 38 R CB 0.114 30.311 30.300 -0.172 0.000 1.228 38 R HN -0.178 nan 8.270 nan 0.000 0.460 39 F N 0.722 120.624 119.950 -0.079 0.000 2.506 39 F HA 0.310 4.837 4.527 -0.000 0.000 0.351 39 F C 0.786 176.551 175.800 -0.057 0.000 1.136 39 F CA 0.135 58.099 58.000 -0.060 0.000 1.298 39 F CB 1.152 40.117 39.000 -0.058 0.000 1.145 39 F HN 0.251 nan 8.300 nan 0.000 0.593 40 V N 4.497 124.522 119.914 0.185 0.000 2.686 40 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 40 V C -0.682 175.433 176.094 0.035 0.000 1.065 40 V CA -1.025 61.319 62.300 0.073 0.000 0.894 40 V CB 1.668 33.511 31.823 0.032 0.000 1.004 40 V HN 0.772 nan 8.190 nan 0.000 0.424 41 K N 4.283 124.677 120.400 -0.011 0.000 2.237 41 K HA 0.646 4.966 4.320 -0.000 0.000 0.270 41 K C -1.217 175.343 176.600 -0.067 0.000 1.015 41 K CA -0.259 55.993 56.287 -0.058 0.000 0.949 41 K CB 1.516 33.990 32.500 -0.044 0.000 0.976 41 K HN 0.598 nan 8.250 nan 0.000 0.472 42 V N 2.178 122.022 119.914 -0.116 0.000 2.914 42 V HA 0.226 4.346 4.120 -0.000 0.000 0.314 42 V C -0.757 175.295 176.094 -0.071 0.000 1.084 42 V CA -0.852 61.394 62.300 -0.090 0.000 0.963 42 V CB 2.508 34.222 31.823 -0.182 0.000 1.025 42 V HN 0.906 nan 8.190 nan 0.000 0.432 43 T N 5.883 120.421 114.554 -0.026 0.000 2.737 43 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 43 T C -2.223 172.469 174.700 -0.014 0.000 0.922 43 T CA -0.552 61.540 62.100 -0.014 0.000 1.079 43 T CB 0.720 69.593 68.868 0.007 0.000 0.892 43 T HN 0.556 nan 8.240 nan 0.000 0.514 44 P HA 0.262 nan 4.420 nan 0.000 0.278 44 P C -0.687 176.616 177.300 0.005 0.000 1.258 44 P CA -0.762 62.330 63.100 -0.014 0.000 0.811 44 P CB 0.896 32.581 31.700 -0.024 0.000 1.063 45 Q N 1.093 120.902 119.800 0.014 0.000 2.227 45 Q HA 0.181 4.521 4.340 -0.000 0.000 0.245 45 Q C 1.048 177.056 176.000 0.013 0.000 0.926 45 Q CA -0.363 55.450 55.803 0.017 0.000 0.895 45 Q CB 0.554 29.306 28.738 0.023 0.000 1.230 45 Q HN 0.408 nan 8.270 nan 0.000 0.450 46 N N 0.282 118.989 118.700 0.011 0.000 2.094 46 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 46 N C 1.036 176.553 175.510 0.011 0.000 1.023 46 N CA 1.863 54.919 53.050 0.010 0.000 0.857 46 N CB 0.313 38.804 38.487 0.007 0.000 1.013 46 N HN 0.485 nan 8.380 nan 0.000 0.426 47 Q N -1.194 118.612 119.800 0.010 0.000 2.462 47 Q HA 0.316 4.655 4.340 -0.000 0.000 0.194 47 Q C -0.182 175.823 176.000 0.009 0.000 0.694 47 Q CA -0.100 55.708 55.803 0.008 0.000 0.873 47 Q CB 0.988 29.728 28.738 0.003 0.000 1.261 47 Q HN 0.135 nan 8.270 nan 0.000 0.531 48 I N 2.343 122.920 120.570 0.011 0.000 2.395 48 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 48 I C -0.840 175.296 176.117 0.031 0.000 1.023 48 I CA -0.169 61.140 61.300 0.016 0.000 1.350 48 I CB 0.952 38.957 38.000 0.009 0.000 1.409 48 I HN 0.149 nan 8.210 nan 0.000 0.507 49 N N 5.780 124.509 118.700 0.048 0.000 2.410 49 N HA 0.450 5.190 4.740 -0.000 0.000 0.287 49 N C -0.913 174.659 175.510 0.103 0.000 1.044 49 N CA -0.617 52.477 53.050 0.073 0.000 0.881 49 N CB 1.878 40.411 38.487 0.077 0.000 1.405 49 N HN 0.473 nan 8.380 nan 0.000 0.490 50 I N -0.027 120.607 120.570 0.107 0.000 2.440 50 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 50 I C -0.795 175.436 176.117 0.189 0.000 0.995 50 I CA -0.436 60.935 61.300 0.119 0.000 1.306 50 I CB 0.741 38.786 38.000 0.076 0.000 1.407 50 I HN 0.322 nan 8.210 nan 0.000 0.501 51 L N 5.301 126.662 121.223 0.230 0.000 2.295 51 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 51 L C -0.765 176.192 176.870 0.144 0.000 1.079 51 L CA 0.056 55.053 54.840 0.262 0.000 0.830 51 L CB -0.106 42.152 42.059 0.331 0.000 1.200 51 L HN 0.707 nan 8.230 nan 0.000 0.438 52 D N 3.473 123.904 120.400 0.052 0.000 2.575 52 D HA 0.165 4.805 4.640 -0.000 0.000 0.250 52 D C 0.452 176.682 176.300 -0.117 0.000 1.279 52 D CA -0.619 53.414 54.000 0.055 0.000 0.925 52 D CB 1.603 42.474 40.800 0.117 0.000 1.261 52 D HN 0.121 nan 8.370 nan 0.000 0.567 53 L N 2.924 124.026 121.223 -0.202 0.000 2.261 53 L HA -0.049 4.291 4.340 -0.000 0.000 0.216 53 L C 1.903 178.713 176.870 -0.101 0.000 1.114 53 L CA 1.220 55.883 54.840 -0.296 0.000 0.777 53 L CB -0.495 41.410 42.059 -0.257 0.000 0.910 53 L HN 0.658 nan 8.230 nan 0.000 0.440 54 M N -1.630 117.973 119.600 0.005 0.000 2.686 54 M HA -0.085 4.395 4.480 -0.000 0.000 0.246 54 M C 1.841 178.172 176.300 0.051 0.000 1.096 54 M CA 0.762 56.082 55.300 0.033 0.000 1.076 54 M CB -0.946 31.703 32.600 0.082 0.000 1.504 54 M HN 0.354 nan 8.290 nan 0.000 0.524 55 Q N -0.071 119.780 119.800 0.085 0.000 2.436 55 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 55 Q C 0.689 176.755 176.000 0.110 0.000 0.965 55 Q CA 0.262 56.140 55.803 0.126 0.000 0.910 55 Q CB 0.292 29.164 28.738 0.223 0.000 0.980 55 Q HN 0.407 nan 8.270 nan 0.000 0.491 56 V N 0.948 120.913 119.914 0.084 0.000 2.498 56 V HA 0.320 4.439 4.120 -0.000 0.000 0.279 56 V C -2.569 173.500 176.094 -0.042 0.000 1.048 56 V CA -2.511 59.812 62.300 0.039 0.000 0.967 56 V CB 0.997 32.846 31.823 0.044 0.000 0.988 56 V HN -0.028 nan 8.190 nan 0.000 0.473 57 P HA 0.091 nan 4.420 nan 0.000 0.264 57 P C 0.896 178.052 177.300 -0.240 0.000 1.183 57 P CA 0.578 63.573 63.100 -0.176 0.000 0.763 57 P CB 0.666 32.178 31.700 -0.313 0.000 0.807 58 S N 1.933 117.573 115.700 -0.101 0.000 2.469 58 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 58 S C 1.456 176.036 174.600 -0.034 0.000 0.998 58 S CA 1.010 59.182 58.200 -0.046 0.000 0.957 58 S CB -1.105 62.108 63.200 0.021 0.000 0.764 58 S HN 0.660 nan 8.310 nan 0.000 0.514 59 H N 1.144 120.219 119.070 0.009 0.000 2.562 59 H HA 0.149 4.705 4.556 -0.000 0.000 0.267 59 H C 0.933 176.266 175.328 0.009 0.000 0.959 59 H CA 0.662 56.716 56.048 0.010 0.000 1.204 59 H CB -1.142 28.627 29.762 0.012 0.000 1.430 59 H HN 0.514 nan 8.280 nan 0.000 0.545 60 T N -1.072 113.282 114.554 -0.333 0.000 2.748 60 T HA 0.072 4.422 4.350 -0.000 0.000 0.304 60 T C 1.598 176.262 174.700 -0.060 0.000 1.041 60 T CA -0.264 61.739 62.100 -0.162 0.000 1.033 60 T CB 1.459 70.198 68.868 -0.215 0.000 0.995 60 T HN 0.297 nan 8.240 nan 0.000 0.536 61 L N 1.143 122.348 121.223 -0.031 0.000 1.994 61 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 61 L C 2.510 179.352 176.870 -0.047 0.000 1.071 61 L CA 1.503 56.328 54.840 -0.025 0.000 0.745 61 L CB -0.555 41.492 42.059 -0.021 0.000 0.892 61 L HN 0.665 nan 8.230 nan 0.000 0.431 62 V N 0.183 120.059 119.914 -0.062 0.000 2.358 62 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 62 V C 2.688 178.729 176.094 -0.088 0.000 1.047 62 V CA 1.683 63.936 62.300 -0.078 0.000 1.035 62 V CB -1.452 30.324 31.823 -0.077 0.000 0.658 62 V HN 0.651 nan 8.190 nan 0.000 0.452 63 G N 0.307 109.052 108.800 -0.092 0.000 2.421 63 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 63 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 63 G C 1.638 176.496 174.900 -0.071 0.000 1.171 63 G CA 1.008 46.051 45.100 -0.094 0.000 0.775 63 G HN 0.569 nan 8.290 nan 0.000 0.543 64 G N 0.719 109.487 108.800 -0.053 0.000 2.514 64 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 64 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 64 G C 1.693 176.577 174.900 -0.026 0.000 1.198 64 G CA 1.079 46.166 45.100 -0.022 0.000 0.780 64 G HN 0.317 nan 8.290 nan 0.000 0.565 65 L N -0.200 121.002 121.223 -0.035 0.000 2.095 65 L HA 0.207 4.547 4.340 -0.000 0.000 0.204 65 L C 2.622 179.460 176.870 -0.054 0.000 1.080 65 L CA 0.902 55.722 54.840 -0.033 0.000 0.759 65 L CB -0.880 41.161 42.059 -0.030 0.000 0.914 65 L HN 0.241 nan 8.230 nan 0.000 0.439 66 L N -0.105 121.062 121.223 -0.093 0.000 1.990 66 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 66 L C 2.548 179.358 176.870 -0.099 0.000 1.072 66 L CA 1.815 56.565 54.840 -0.149 0.000 0.755 66 L CB -0.497 41.427 42.059 -0.225 0.000 0.889 66 L HN 0.171 nan 8.230 nan 0.000 0.432 67 R N -0.573 119.889 120.500 -0.063 0.000 2.328 67 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 67 R C 1.684 177.978 176.300 -0.010 0.000 1.056 67 R CA 0.641 56.724 56.100 -0.027 0.000 1.016 67 R CB -0.416 29.875 30.300 -0.016 0.000 0.872 67 R HN 0.509 nan 8.270 nan 0.000 0.471 68 A N 0.681 123.494 122.820 -0.011 0.000 2.327 68 A HA 0.070 4.390 4.320 -0.000 0.000 0.228 68 A C 0.317 177.907 177.584 0.011 0.000 1.275 68 A CA 0.002 52.040 52.037 0.001 0.000 0.875 68 A CB -0.018 18.983 19.000 0.002 0.000 0.925 68 A HN 0.235 nan 8.150 nan 0.000 0.493 69 S N -2.956 112.755 115.700 0.018 0.000 2.599 69 S HA 0.565 5.035 4.470 -0.000 0.000 0.294 69 S C 0.492 175.112 174.600 0.032 0.000 1.094 69 S CA 0.157 58.388 58.200 0.052 0.000 0.931 69 S CB 1.604 64.863 63.200 0.098 0.000 1.093 69 S HN 0.069 nan 8.310 nan 0.000 0.488 70 T N 0.417 114.958 114.554 -0.022 0.000 2.925 70 T HA 0.224 4.574 4.350 -0.000 0.000 0.245 70 T C -0.536 173.991 174.700 -0.288 0.000 1.025 70 T CA 1.070 63.018 62.100 -0.253 0.000 1.149 70 T CB -0.397 68.178 68.868 -0.489 0.000 0.866 70 T HN 0.659 nan 8.240 nan 0.000 0.437 71 Y N 1.122 121.565 120.300 0.238 0.000 2.487 71 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 71 Y C -0.536 175.595 175.900 0.385 0.000 1.076 71 Y CA -2.138 56.074 58.100 0.187 0.000 1.115 71 Y CB 1.072 39.553 38.460 0.035 0.000 1.235 71 Y HN 0.291 nan 8.280 nan 0.000 0.468 72 Y N -0.025 120.484 120.300 0.348 0.000 2.609 72 Y HA 0.761 5.311 4.550 -0.000 0.000 0.336 72 Y C -2.220 173.856 175.900 0.293 0.000 1.129 72 Y CA -2.337 55.953 58.100 0.316 0.000 1.040 72 Y CB 1.641 40.200 38.460 0.165 0.000 1.310 72 Y HN 0.526 nan 8.280 nan 0.000 0.460 73 F N 2.049 122.159 119.950 0.266 0.000 2.588 73 F HA 0.830 5.357 4.527 -0.000 0.000 0.310 73 F C -1.089 174.829 175.800 0.197 0.000 1.082 73 F CA -0.047 57.987 58.000 0.057 0.000 0.929 73 F CB 2.217 41.161 39.000 -0.093 0.000 1.254 73 F HN 1.029 nan 8.300 nan 0.000 0.455 74 S N 3.057 118.172 115.700 -0.975 0.000 2.578 74 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 74 S C -1.975 172.322 174.600 -0.506 0.000 1.145 74 S CA -1.172 56.714 58.200 -0.523 0.000 0.835 74 S CB 1.673 64.820 63.200 -0.088 0.000 1.104 74 S HN 0.555 nan 8.310 nan 0.000 0.458 75 D N -0.038 120.261 120.400 -0.169 0.000 2.478 75 D HA 0.722 5.362 4.640 -0.000 0.000 0.269 75 D C -0.677 175.586 176.300 -0.061 0.000 1.232 75 D CA -0.215 53.796 54.000 0.017 0.000 1.059 75 D CB 0.859 41.693 40.800 0.057 0.000 1.104 75 D HN 0.446 nan 8.370 nan 0.000 0.566 76 L N -0.148 121.024 121.223 -0.085 0.000 2.409 76 L HA 0.330 4.670 4.340 -0.000 0.000 0.262 76 L C -0.968 175.816 176.870 -0.144 0.000 0.992 76 L CA -0.386 54.331 54.840 -0.205 0.000 0.817 76 L CB 2.117 43.958 42.059 -0.363 0.000 1.350 76 L HN 0.243 nan 8.230 nan 0.000 0.411 77 E N 3.746 123.863 120.200 -0.139 0.000 2.212 77 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 77 E C -1.213 175.437 176.600 0.083 0.000 0.902 77 E CA -0.716 55.652 56.400 -0.053 0.000 0.779 77 E CB 2.517 32.161 29.700 -0.094 0.000 1.172 77 E HN 0.586 nan 8.360 nan 0.000 0.409 78 I N -1.509 119.150 120.570 0.148 0.000 2.785 78 I HA 0.875 5.045 4.170 -0.000 0.000 0.302 78 I C -0.960 175.270 176.117 0.189 0.000 1.069 78 I CA -1.107 60.321 61.300 0.214 0.000 1.045 78 I CB 2.189 40.265 38.000 0.128 0.000 1.236 78 I HN 0.442 nan 8.210 nan 0.000 0.429 79 A N 4.313 127.174 122.820 0.067 0.000 2.356 79 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 79 A C -1.052 176.487 177.584 -0.074 0.000 1.075 79 A CA -0.598 51.386 52.037 -0.089 0.000 0.746 79 A CB 1.748 20.519 19.000 -0.382 0.000 1.221 79 A HN 0.574 nan 8.150 nan 0.000 0.443 80 V N 2.331 122.245 119.914 0.000 0.000 2.638 80 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 80 V C -0.315 175.853 176.094 0.124 0.000 1.052 80 V CA -0.771 61.569 62.300 0.066 0.000 0.885 80 V CB 2.032 33.926 31.823 0.119 0.000 0.999 80 V HN 0.874 nan 8.190 nan 0.000 0.424 81 K N 3.873 124.312 120.400 0.066 0.000 2.240 81 K HA 0.674 4.994 4.320 -0.000 0.000 0.271 81 K C -0.908 175.759 176.600 0.112 0.000 1.018 81 K CA -0.516 55.780 56.287 0.015 0.000 0.874 81 K CB 1.054 33.539 32.500 -0.026 0.000 1.098 81 K HN 1.044 nan 8.250 nan 0.000 0.458 82 H N -0.463 118.637 119.070 0.050 0.000 3.046 82 H HA 0.371 4.927 4.556 -0.000 0.000 0.361 82 H C -1.285 174.099 175.328 0.093 0.000 1.235 82 H CA -1.093 54.989 56.048 0.058 0.000 1.146 82 H CB 1.097 30.890 29.762 0.052 0.000 1.859 82 H HN 0.305 nan 8.280 nan 0.000 0.548 83 E N 0.899 121.190 120.200 0.151 0.000 2.242 83 E HA 0.464 4.814 4.350 -0.000 0.000 0.275 83 E C 0.454 177.111 176.600 0.094 0.000 1.002 83 E CA 0.064 56.469 56.400 0.009 0.000 0.841 83 E CB 1.540 31.219 29.700 -0.034 0.000 1.109 83 E HN 1.037 nan 8.360 nan 0.000 0.394 84 G N 3.028 111.819 108.800 -0.016 0.000 2.598 84 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 84 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 84 G C -0.938 174.058 174.900 0.160 0.000 1.302 84 G CA -0.467 44.641 45.100 0.012 0.000 0.903 84 G HN 0.580 nan 8.290 nan 0.000 0.575 85 D N -0.163 120.244 120.400 0.012 0.000 2.181 85 D HA 0.543 5.183 4.640 -0.000 0.000 0.248 85 D C -0.029 176.222 176.300 -0.082 0.000 1.020 85 D CA -0.373 53.614 54.000 -0.021 0.000 0.891 85 D CB 1.979 42.624 40.800 -0.258 0.000 1.187 85 D HN 0.498 nan 8.370 nan 0.000 0.443 86 L N 1.386 122.516 121.223 -0.155 0.000 2.265 86 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 86 L C -0.460 176.384 176.870 -0.043 0.000 1.033 86 L CA 0.128 54.812 54.840 -0.260 0.000 0.814 86 L CB 1.189 42.909 42.059 -0.565 0.000 1.203 86 L HN 0.197 nan 8.230 nan 0.000 0.423 87 T N 4.223 118.777 114.554 -0.000 0.000 2.855 87 T HA 0.390 4.740 4.350 -0.000 0.000 0.281 87 T C -1.357 173.425 174.700 0.138 0.000 1.007 87 T CA -0.135 62.009 62.100 0.073 0.000 1.009 87 T CB 0.943 69.832 68.868 0.035 0.000 0.983 87 T HN 0.634 nan 8.240 nan 0.000 0.455 88 W N 3.048 124.351 121.300 0.005 0.000 2.706 88 W HA 0.741 5.401 4.660 -0.000 0.000 0.346 88 W C -1.909 174.623 176.519 0.022 0.000 1.071 88 W CA -0.731 56.624 57.345 0.018 0.000 1.206 88 W CB 1.007 30.487 29.460 0.033 0.000 1.413 88 W HN 0.484 nan 8.180 nan 0.000 0.542 89 V N 6.945 126.238 119.914 -1.036 0.000 2.760 89 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 89 V C -1.800 173.368 176.094 -1.544 0.000 1.077 89 V CA -2.239 59.484 62.300 -0.961 0.000 0.910 89 V CB 2.604 34.168 31.823 -0.433 0.000 1.008 89 V HN 0.519 nan 8.190 nan 0.000 0.424 90 P HA 0.031 nan 4.420 nan 0.000 0.274 90 P C -0.418 176.673 177.300 -0.348 0.000 1.260 90 P CA -0.319 62.325 63.100 -0.761 0.000 0.793 90 P CB 0.463 31.962 31.700 -0.334 0.000 1.048 91 N N -0.023 118.584 118.700 -0.155 0.000 2.411 91 N HA -0.029 4.711 4.740 -0.000 0.000 0.261 91 N C 1.328 176.761 175.510 -0.128 0.000 1.248 91 N CA 1.888 54.863 53.050 -0.125 0.000 0.885 91 N CB -0.415 37.988 38.487 -0.140 0.000 1.062 91 N HN 0.762 nan 8.380 nan 0.000 0.471 92 G N 1.719 110.453 108.800 -0.109 0.000 2.254 92 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 92 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 92 G C 0.198 175.040 174.900 -0.097 0.000 1.003 92 G CA 0.292 45.336 45.100 -0.094 0.000 0.622 92 G HN 1.006 nan 8.290 nan 0.000 0.507 93 A N 1.417 124.158 122.820 -0.131 0.000 2.540 93 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 93 A C -1.049 176.477 177.584 -0.097 0.000 1.061 93 A CA 0.109 52.068 52.037 -0.129 0.000 0.758 93 A CB -0.348 18.539 19.000 -0.189 0.000 0.991 93 A HN 0.304 nan 8.150 nan 0.000 0.502 94 P HA 0.036 nan 4.420 nan 0.000 0.264 94 P C 0.707 177.967 177.300 -0.067 0.000 1.183 94 P CA -0.000 63.064 63.100 -0.059 0.000 0.763 94 P CB 0.555 32.226 31.700 -0.048 0.000 0.807 95 E N 3.188 123.356 120.200 -0.053 0.000 2.153 95 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 95 E C 1.593 178.166 176.600 -0.044 0.000 0.988 95 E CA 0.870 57.240 56.400 -0.049 0.000 0.811 95 E CB 0.052 29.731 29.700 -0.034 0.000 0.746 95 E HN 0.398 nan 8.360 nan 0.000 0.466 96 K N 0.265 120.643 120.400 -0.037 0.000 2.442 96 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 96 K C 1.668 178.247 176.600 -0.035 0.000 1.044 96 K CA 1.047 57.315 56.287 -0.030 0.000 0.948 96 K CB -0.037 32.449 32.500 -0.024 0.000 0.762 96 K HN 0.078 nan 8.250 nan 0.000 0.472 97 A N 1.526 124.316 122.820 -0.050 0.000 2.067 97 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 97 A C 1.986 179.537 177.584 -0.056 0.000 1.158 97 A CA 0.638 52.642 52.037 -0.056 0.000 0.661 97 A CB -0.337 18.614 19.000 -0.083 0.000 0.801 97 A HN 0.262 nan 8.150 nan 0.000 0.452 98 L N 0.169 121.357 121.223 -0.058 0.000 2.447 98 L HA -0.114 4.226 4.340 -0.000 0.000 0.225 98 L C 0.642 177.496 176.870 -0.027 0.000 1.148 98 L CA 1.572 56.382 54.840 -0.049 0.000 0.808 98 L CB -0.715 41.317 42.059 -0.045 0.000 0.928 98 L HN 0.357 nan 8.230 nan 0.000 0.448 99 D N -1.073 119.313 120.400 -0.023 0.000 2.340 99 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 99 D C -0.032 176.265 176.300 -0.005 0.000 1.081 99 D CA 0.116 54.108 54.000 -0.014 0.000 0.842 99 D CB 0.240 41.032 40.800 -0.013 0.000 0.934 99 D HN 0.285 nan 8.370 nan 0.000 0.511 100 N N 0.113 118.810 118.700 -0.004 0.000 2.446 100 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 100 N C 0.849 176.374 175.510 0.026 0.000 0.975 100 N CA -0.174 52.882 53.050 0.009 0.000 0.928 100 N CB 1.835 40.323 38.487 0.001 0.000 1.160 100 N HN -0.288 nan 8.380 nan 0.000 0.495 101 T N 0.537 115.118 114.554 0.045 0.000 2.946 101 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 101 T C 1.474 176.226 174.700 0.087 0.000 1.104 101 T CA 1.443 63.592 62.100 0.083 0.000 1.114 101 T CB 0.044 68.972 68.868 0.100 0.000 0.867 101 T HN 0.488 nan 8.240 nan 0.000 0.513 102 T N 1.846 116.436 114.554 0.061 0.000 2.951 102 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 102 T C 0.831 175.570 174.700 0.065 0.000 1.073 102 T CA 0.302 62.437 62.100 0.058 0.000 1.134 102 T CB -0.267 68.624 68.868 0.039 0.000 0.884 102 T HN 0.505 nan 8.240 nan 0.000 0.479 103 N N 2.066 120.797 118.700 0.053 0.000 2.441 103 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 103 N C -2.791 172.794 175.510 0.125 0.000 1.242 103 N CA -1.092 51.993 53.050 0.059 0.000 0.898 103 N CB 0.243 38.732 38.487 0.003 0.000 1.100 103 N HN 0.002 nan 8.380 nan 0.000 0.443 104 P HA -0.069 nan 4.420 nan 0.000 0.242 104 P C -1.087 176.338 177.300 0.210 0.000 1.116 104 P CA 0.727 63.972 63.100 0.243 0.000 0.954 104 P CB 0.050 31.989 31.700 0.399 0.000 0.908 105 T N 2.961 117.623 114.554 0.179 0.000 2.779 105 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 105 T C -0.017 174.828 174.700 0.241 0.000 0.987 105 T CA -0.458 61.754 62.100 0.187 0.000 0.966 105 T CB 1.399 70.381 68.868 0.190 0.000 0.933 105 T HN 0.156 nan 8.240 nan 0.000 0.442 106 A N 3.220 126.163 122.820 0.206 0.000 2.260 106 A HA 0.668 4.988 4.320 -0.000 0.000 0.314 106 A C -0.986 176.786 177.584 0.313 0.000 1.257 106 A CA -0.587 51.597 52.037 0.245 0.000 0.871 106 A CB 0.183 19.283 19.000 0.166 0.000 1.166 106 A HN 0.746 nan 8.150 nan 0.000 0.522 107 Y N 1.033 121.400 120.300 0.112 0.000 2.319 107 Y HA 0.192 4.742 4.550 -0.000 0.000 0.328 107 Y C 1.106 177.100 175.900 0.156 0.000 1.133 107 Y CA 0.003 58.184 58.100 0.136 0.000 1.265 107 Y CB 0.302 38.817 38.460 0.092 0.000 1.218 107 Y HN 0.823 nan 8.280 nan 0.000 0.508 108 H N 3.947 123.105 119.070 0.147 0.000 3.192 108 H HA 0.071 4.627 4.556 -0.000 0.000 0.295 108 H C -0.372 174.979 175.328 0.040 0.000 0.943 108 H CA 0.693 56.775 56.048 0.056 0.000 1.416 108 H CB 0.261 30.017 29.762 -0.010 0.000 1.434 108 H HN 0.537 nan 8.280 nan 0.000 0.565 109 K N 4.409 124.503 120.400 -0.510 0.000 2.652 109 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 109 K C -1.131 175.190 176.600 -0.466 0.000 0.986 109 K CA -0.657 55.426 56.287 -0.340 0.000 0.867 109 K CB 1.050 33.480 32.500 -0.117 0.000 1.201 109 K HN 0.740 nan 8.250 nan 0.000 0.450 110 A N 4.417 126.986 122.820 -0.419 0.000 2.531 110 A HA 0.184 4.504 4.320 -0.000 0.000 0.236 110 A C -1.184 176.302 177.584 -0.164 0.000 1.062 110 A CA -0.621 51.259 52.037 -0.261 0.000 0.760 110 A CB -0.121 18.823 19.000 -0.093 0.000 0.995 110 A HN 0.776 nan 8.150 nan 0.000 0.501 111 P HA 0.253 nan 4.420 nan 0.000 0.257 111 P C -0.487 176.715 177.300 -0.164 0.000 1.241 111 P CA 0.382 63.404 63.100 -0.128 0.000 0.816 111 P CB -0.320 31.329 31.700 -0.086 0.000 1.150 112 L N -5.260 115.851 121.223 -0.187 0.000 3.079 112 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 112 L C -1.342 175.465 176.870 -0.105 0.000 1.026 112 L CA -0.747 54.000 54.840 -0.154 0.000 0.963 112 L CB 0.799 42.791 42.059 -0.113 0.000 1.526 112 L HN -0.458 nan 8.230 nan 0.000 0.397 113 T N 0.658 115.212 114.554 -0.000 0.000 2.792 113 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 113 T C -0.833 173.890 174.700 0.038 0.000 0.990 113 T CA -0.443 61.697 62.100 0.067 0.000 0.960 113 T CB 1.284 70.310 68.868 0.263 0.000 0.939 113 T HN 0.881 nan 8.240 nan 0.000 0.439 114 R N 2.931 123.444 120.500 0.022 0.000 2.480 114 R HA 0.704 5.044 4.340 -0.000 0.000 0.306 114 R C -1.778 174.546 176.300 0.040 0.000 0.958 114 R CA -0.715 55.408 56.100 0.038 0.000 0.861 114 R CB 0.507 30.829 30.300 0.037 0.000 1.171 114 R HN 0.312 nan 8.270 nan 0.000 0.445 115 L N 3.116 124.359 121.223 0.034 0.000 2.346 115 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 115 L C -0.467 176.378 176.870 -0.043 0.000 1.006 115 L CA -0.668 54.163 54.840 -0.016 0.000 0.817 115 L CB 1.965 43.992 42.059 -0.054 0.000 1.272 115 L HN 0.954 nan 8.230 nan 0.000 0.421 116 A N 5.174 127.953 122.820 -0.068 0.000 2.260 116 A HA 0.761 5.081 4.320 -0.000 0.000 0.308 116 A C -0.763 176.720 177.584 -0.169 0.000 1.254 116 A CA -0.354 51.632 52.037 -0.086 0.000 0.874 116 A CB 0.152 19.122 19.000 -0.051 0.000 1.153 116 A HN 0.644 nan 8.150 nan 0.000 0.527 117 L N 4.682 125.782 121.223 -0.206 0.000 2.346 117 L HA 0.521 4.861 4.340 -0.000 0.000 0.276 117 L C -2.063 174.731 176.870 -0.125 0.000 1.006 117 L CA -2.097 52.544 54.840 -0.332 0.000 0.817 117 L CB 2.610 44.384 42.059 -0.475 0.000 1.272 117 L HN 0.559 nan 8.230 nan 0.000 0.421 118 P HA 0.016 nan 4.420 nan 0.000 0.276 118 P C -1.142 176.293 177.300 0.226 0.000 1.244 118 P CA -0.397 62.768 63.100 0.108 0.000 0.801 118 P CB 0.754 32.524 31.700 0.117 0.000 1.006 119 Y N 1.720 122.089 120.300 0.114 0.000 2.632 119 Y HA 0.100 4.650 4.550 -0.000 0.000 0.329 119 Y C 1.099 177.014 175.900 0.024 0.000 1.174 119 Y CA 1.077 59.172 58.100 -0.009 0.000 1.469 119 Y CB 0.275 38.683 38.460 -0.088 0.000 1.242 119 Y HN 0.411 nan 8.280 nan 0.000 0.540 120 T N 2.706 117.060 114.554 -0.333 0.000 3.200 120 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 120 T C 0.386 174.837 174.700 -0.416 0.000 1.009 120 T CA -0.015 61.979 62.100 -0.177 0.000 0.907 120 T CB -0.293 68.597 68.868 0.036 0.000 1.120 120 T HN 0.692 nan 8.240 nan 0.000 0.534 121 A N 2.960 125.243 122.820 -0.896 0.000 2.296 121 A HA 0.645 4.965 4.320 -0.000 0.000 0.264 121 A C -1.175 176.236 177.584 -0.289 0.000 1.097 121 A CA -1.550 50.163 52.037 -0.541 0.000 0.811 121 A CB 0.417 19.088 19.000 -0.548 0.000 1.072 121 A HN 0.250 nan 8.150 nan 0.000 0.495 122 P HA 0.082 nan 4.420 nan 0.000 0.255 122 P C -0.329 176.786 177.300 -0.307 0.000 1.248 122 P CA 0.637 63.556 63.100 -0.302 0.000 0.807 122 P CB 0.041 31.528 31.700 -0.356 0.000 1.150 123 H N 0.381 119.455 119.070 0.007 0.000 2.499 123 H HA 0.228 4.784 4.556 -0.000 0.000 0.340 123 H C 1.614 176.987 175.328 0.075 0.000 1.148 123 H CA -0.552 55.503 56.048 0.012 0.000 1.215 123 H CB 2.137 31.868 29.762 -0.052 0.000 1.529 123 H HN 0.003 nan 8.280 nan 0.000 0.510 124 R N 1.019 121.595 120.500 0.127 0.000 2.189 124 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 124 R C -0.040 176.254 176.300 -0.010 0.000 1.074 124 R CA 0.625 56.737 56.100 0.021 0.000 0.991 124 R CB 0.026 30.282 30.300 -0.073 0.000 0.883 124 R HN 0.223 nan 8.270 nan 0.000 0.457 125 V N 0.598 120.510 119.914 -0.004 0.000 3.216 125 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 125 V C -1.089 174.879 176.094 -0.209 0.000 1.286 125 V CA -1.003 61.249 62.300 -0.079 0.000 1.048 125 V CB 2.782 34.472 31.823 -0.222 0.000 1.081 125 V HN 0.103 nan 8.190 nan 0.000 0.442 126 L N 2.142 123.086 121.223 -0.465 0.000 2.271 126 L HA 0.987 5.327 4.340 -0.000 0.000 0.265 126 L C -0.172 176.306 176.870 -0.654 0.000 1.013 126 L CA -0.713 53.593 54.840 -0.891 0.000 0.820 126 L CB 1.991 43.437 42.059 -1.021 0.000 1.352 126 L HN 0.770 nan 8.230 nan 0.000 0.443 127 A N -0.852 121.686 122.820 -0.470 0.000 2.435 127 A HA 0.540 4.860 4.320 -0.000 0.000 0.304 127 A C 0.311 178.083 177.584 0.314 0.000 1.064 127 A CA -0.045 52.041 52.037 0.082 0.000 0.727 127 A CB 1.476 20.639 19.000 0.272 0.000 1.284 127 A HN 0.812 nan 8.150 nan 0.000 0.415 128 T N -1.420 113.311 114.554 0.296 0.000 3.023 128 T HA 0.210 4.560 4.350 -0.000 0.000 0.266 128 T C 0.442 175.256 174.700 0.190 0.000 1.093 128 T CA 1.112 63.358 62.100 0.244 0.000 1.129 128 T CB -0.148 68.794 68.868 0.123 0.000 0.899 128 T HN 1.179 nan 8.240 nan 0.000 0.491 129 V N 0.494 120.511 119.914 0.173 0.000 2.808 129 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 129 V C -2.241 173.995 176.094 0.237 0.000 1.099 129 V CA -1.392 61.001 62.300 0.154 0.000 0.920 129 V CB 2.334 34.193 31.823 0.061 0.000 1.014 129 V HN 0.457 nan 8.190 nan 0.000 0.425 130 Y N 5.797 126.140 120.300 0.072 0.000 2.315 130 Y HA 0.501 5.051 4.550 -0.000 0.000 0.324 130 Y C -0.134 175.774 175.900 0.013 0.000 1.062 130 Y CA -0.626 57.515 58.100 0.068 0.000 1.159 130 Y CB 1.489 39.989 38.460 0.068 0.000 1.145 130 Y HN 0.705 nan 8.280 nan 0.000 0.442 131 N N 4.107 122.653 118.700 -0.257 0.000 3.124 131 N HA 0.492 5.232 4.740 -0.000 0.000 0.284 131 N C -0.305 175.013 175.510 -0.321 0.000 1.209 131 N CA 0.868 53.791 53.050 -0.211 0.000 1.149 131 N CB 0.045 38.450 38.487 -0.137 0.000 1.434 131 N HN 0.978 nan 8.380 nan 0.000 0.529 132 G N 0.351 109.009 108.800 -0.236 0.000 2.340 132 G HA2 0.208 4.168 3.960 -0.000 0.000 0.299 132 G HA3 0.208 4.168 3.960 -0.000 0.000 0.299 132 G C -1.762 173.195 174.900 0.096 0.000 1.291 132 G CA -0.596 44.427 45.100 -0.129 0.000 0.841 132 G HN 0.169 nan 8.290 nan 0.000 0.500 133 E N -0.767 119.495 120.200 0.103 0.000 2.227 133 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 133 E C 0.815 177.427 176.600 0.019 0.000 0.907 133 E CA -0.326 56.105 56.400 0.051 0.000 0.786 133 E CB 1.875 31.576 29.700 0.002 0.000 1.191 133 E HN 0.847 nan 8.360 nan 0.000 0.411 134 C N 0.870 120.117 119.300 -0.089 0.000 2.865 134 C HA 0.385 4.845 4.460 -0.000 0.000 0.280 134 C C 0.977 175.836 174.990 -0.218 0.000 1.255 134 C CA -0.383 58.532 59.018 -0.172 0.000 1.705 134 C CB -0.395 27.215 27.740 -0.217 0.000 2.080 134 C HN 0.404 nan 8.230 nan 0.000 0.591 135 R N 0.335 120.755 120.500 -0.134 0.000 2.442 135 R HA 0.277 4.616 4.340 -0.000 0.000 0.291 135 R C 0.605 176.851 176.300 -0.090 0.000 1.069 135 R CA 0.031 56.075 56.100 -0.092 0.000 1.022 135 R CB 0.051 30.335 30.300 -0.028 0.000 0.976 135 R HN 0.465 nan 8.270 nan 0.000 0.443 136 Y N 0.793 121.098 120.300 0.007 0.000 2.138 136 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 136 Y C 1.292 177.196 175.900 0.007 0.000 1.115 136 Y CA 1.251 59.357 58.100 0.010 0.000 1.105 136 Y CB -0.057 38.408 38.460 0.008 0.000 1.004 136 Y HN 0.416 nan 8.280 nan 0.000 0.494 137 S N 1.424 117.253 115.700 0.216 0.000 2.503 137 S HA 0.414 4.883 4.470 -0.000 0.000 0.317 137 S C -0.141 174.506 174.600 0.077 0.000 1.162 137 S CA -0.042 58.231 58.200 0.121 0.000 1.124 137 S CB -0.408 62.843 63.200 0.084 0.000 1.207 137 S HN 0.327 nan 8.310 nan 0.000 0.538 138 R N 2.757 123.302 120.500 0.076 0.000 3.034 138 R HA 0.435 4.775 4.340 -0.000 0.000 0.264 138 R C -1.621 174.710 176.300 0.051 0.000 1.030 138 R CA -0.730 55.401 56.100 0.051 0.000 0.903 138 R CB 0.636 30.964 30.300 0.046 0.000 1.414 138 R HN 0.487 nan 8.270 nan 0.000 0.429 139 N N -0.193 118.530 118.700 0.038 0.000 2.417 139 N HA 0.599 5.339 4.740 -0.000 0.000 0.300 139 N C -1.250 174.281 175.510 0.035 0.000 1.102 139 N CA -0.074 52.995 53.050 0.032 0.000 0.886 139 N CB 1.853 40.353 38.487 0.021 0.000 1.203 139 N HN 0.671 nan 8.380 nan 0.000 0.496 140 A N 1.147 123.988 122.820 0.035 0.000 2.586 140 A HA 0.063 4.383 4.320 -0.000 0.000 0.231 140 A C 0.317 177.913 177.584 0.020 0.000 1.055 140 A CA -0.056 52.001 52.037 0.033 0.000 0.756 140 A CB -0.001 19.016 19.000 0.029 0.000 0.988 140 A HN 0.500 nan 8.150 nan 0.000 0.509 141 V N 5.002 124.926 119.914 0.016 0.000 2.673 141 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 141 V C -1.204 174.892 176.094 0.002 0.000 1.046 141 V CA -0.706 61.597 62.300 0.005 0.000 1.126 141 V CB 0.589 32.410 31.823 -0.004 0.000 0.934 141 V HN 0.974 nan 8.190 nan 0.000 0.487 142 P HA 0.192 nan 4.420 nan 0.000 0.274 142 P C -1.018 176.279 177.300 -0.005 0.000 1.237 142 P CA -0.532 62.567 63.100 -0.001 0.000 0.793 142 P CB 0.523 32.223 31.700 -0.001 0.000 0.977 143 N N 1.759 120.456 118.700 -0.004 0.000 2.589 143 N HA 0.208 4.948 4.740 -0.000 0.000 0.232 143 N C -0.333 175.174 175.510 -0.005 0.000 1.015 143 N CA -0.411 52.636 53.050 -0.006 0.000 0.931 143 N CB 0.285 38.770 38.487 -0.003 0.000 1.150 143 N HN 0.237 nan 8.380 nan 0.000 0.512 144 L N 2.520 123.739 121.223 -0.007 0.000 2.397 144 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 144 L C 0.790 177.657 176.870 -0.005 0.000 1.148 144 L CA 0.229 55.066 54.840 -0.006 0.000 0.825 144 L CB 0.223 42.277 42.059 -0.007 0.000 1.117 144 L HN 0.337 nan 8.230 nan 0.000 0.456 145 R N 1.532 122.030 120.500 -0.003 0.000 2.725 145 R HA 0.885 5.225 4.340 -0.000 0.000 0.277 145 R C -0.350 175.948 176.300 -0.002 0.000 0.987 145 R CA -0.768 55.330 56.100 -0.002 0.000 0.901 145 R CB 2.154 32.454 30.300 -0.001 0.000 1.207 145 R HN 0.793 nan 8.270 nan 0.000 0.463 146 G N 1.128 109.927 108.800 -0.002 0.000 2.340 146 G HA2 0.008 3.968 3.960 -0.000 0.000 0.282 146 G HA3 0.008 3.968 3.960 -0.000 0.000 0.282 146 G C -1.695 173.204 174.900 -0.002 0.000 1.312 146 G CA -0.345 44.754 45.100 -0.002 0.000 0.942 146 G HN 0.680 nan 8.290 nan 0.000 0.495 147 D N -0.939 119.459 120.400 -0.002 0.000 2.539 147 D HA 0.453 5.093 4.640 -0.000 0.000 0.280 147 D C 1.790 178.089 176.300 -0.003 0.000 1.208 147 D CA -0.614 53.385 54.000 -0.002 0.000 1.088 147 D CB 0.207 41.006 40.800 -0.002 0.000 1.149 147 D HN 0.272 nan 8.370 nan 0.000 0.596 148 L N -0.117 121.104 121.223 -0.003 0.000 2.129 148 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 148 L C 2.513 179.381 176.870 -0.003 0.000 1.087 148 L CA 1.515 56.353 54.840 -0.003 0.000 0.757 148 L CB -1.204 40.852 42.059 -0.004 0.000 0.896 148 L HN 0.386 nan 8.230 nan 0.000 0.434 149 Q N -0.724 119.074 119.800 -0.003 0.000 2.082 149 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 149 Q C 2.384 178.382 176.000 -0.002 0.000 1.002 149 Q CA 1.875 57.677 55.803 -0.002 0.000 0.868 149 Q CB -0.956 27.780 28.738 -0.002 0.000 0.931 149 Q HN 0.374 nan 8.270 nan 0.000 0.414 150 V N 1.430 121.343 119.914 -0.002 0.000 2.428 150 V HA -0.264 3.856 4.120 -0.000 0.000 0.255 150 V C 2.290 178.382 176.094 -0.003 0.000 1.080 150 V CA 1.464 63.763 62.300 -0.002 0.000 1.083 150 V CB -0.527 31.294 31.823 -0.003 0.000 0.665 150 V HN 0.339 nan 8.190 nan 0.000 0.461 151 L N -0.453 120.768 121.223 -0.003 0.000 2.551 151 L HA -0.038 4.302 4.340 -0.000 0.000 0.228 151 L C 2.452 179.322 176.870 -0.001 0.000 1.153 151 L CA 0.830 55.669 54.840 -0.003 0.000 0.851 151 L CB -0.597 41.461 42.059 -0.002 0.000 0.959 151 L HN 0.387 nan 8.230 nan 0.000 0.451 152 A N -0.405 122.415 122.820 -0.000 0.000 2.066 152 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 152 A C 2.162 179.747 177.584 0.001 0.000 1.157 152 A CA 0.819 52.857 52.037 0.001 0.000 0.670 152 A CB -0.188 18.813 19.000 0.000 0.000 0.804 152 A HN 0.469 nan 8.150 nan 0.000 0.453 153 Q N 0.187 119.987 119.800 0.000 0.000 2.135 153 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 153 Q C 1.476 177.477 176.000 0.001 0.000 0.981 153 Q CA 1.704 57.507 55.803 0.000 0.000 0.856 153 Q CB -0.278 28.459 28.738 -0.001 0.000 0.902 153 Q HN 0.685 nan 8.270 nan 0.000 0.425 154 K N 0.319 120.720 120.400 0.001 0.000 2.504 154 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 154 K C 1.790 178.394 176.600 0.006 0.000 1.036 154 K CA 0.523 56.812 56.287 0.002 0.000 0.984 154 K CB 0.160 32.660 32.500 0.001 0.000 0.788 154 K HN 0.012 nan 8.250 nan 0.000 0.488 155 V N 1.297 121.214 119.914 0.006 0.000 2.594 155 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 155 V C 2.068 178.167 176.094 0.008 0.000 1.069 155 V CA 1.883 64.188 62.300 0.008 0.000 1.082 155 V CB -0.577 31.251 31.823 0.007 0.000 0.680 155 V HN 0.343 nan 8.190 nan 0.000 0.469 156 A N -0.327 122.497 122.820 0.006 0.000 2.259 156 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 156 A C 1.153 178.738 177.584 0.002 0.000 1.201 156 A CA 0.025 52.065 52.037 0.004 0.000 0.824 156 A CB -0.359 18.643 19.000 0.003 0.000 0.838 156 A HN 0.492 nan 8.150 nan 0.000 0.485 157 R N -0.302 120.200 120.500 0.004 0.000 2.357 157 R HA 0.430 4.770 4.340 -0.000 0.000 0.296 157 R C -0.469 175.830 176.300 -0.002 0.000 1.052 157 R CA 0.054 56.155 56.100 0.001 0.000 0.988 157 R CB 0.984 31.290 30.300 0.010 0.000 1.025 157 R HN 0.159 nan 8.270 nan 0.000 0.469 158 T N 3.011 117.553 114.554 -0.020 0.000 2.895 158 T HA 0.282 4.632 4.350 -0.000 0.000 0.283 158 T C -0.465 174.188 174.700 -0.078 0.000 1.014 158 T CA -0.682 61.399 62.100 -0.032 0.000 1.037 158 T CB 0.776 69.626 68.868 -0.030 0.000 1.006 158 T HN 0.151 nan 8.240 nan 0.000 0.468 159 L N 5.536 126.703 121.223 -0.094 0.000 2.506 159 L HA 0.272 4.612 4.340 -0.000 0.000 0.281 159 L C -1.854 174.762 176.870 -0.423 0.000 1.228 159 L CA -1.141 53.556 54.840 -0.239 0.000 0.850 159 L CB -0.292 41.716 42.059 -0.086 0.000 1.110 159 L HN 0.531 nan 8.230 nan 0.000 0.496 160 P HA -0.029 nan 4.420 nan 0.000 0.267 160 P C 0.750 177.808 177.300 -0.403 0.000 1.195 160 P CA 0.430 63.089 63.100 -0.734 0.000 0.773 160 P CB 0.386 31.352 31.700 -1.223 0.000 0.837 161 T N -1.891 112.535 114.554 -0.212 0.000 2.821 161 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 161 T C 1.588 176.282 174.700 -0.010 0.000 1.046 161 T CA 1.562 63.609 62.100 -0.087 0.000 1.139 161 T CB -1.131 67.697 68.868 -0.068 0.000 0.871 161 T HN 0.392 nan 8.240 nan 0.000 0.454 162 S N 0.636 116.361 115.700 0.042 0.000 2.547 162 S HA 0.093 4.563 4.470 -0.000 0.000 0.235 162 S C 0.319 175.107 174.600 0.313 0.000 0.980 162 S CA -0.181 58.121 58.200 0.170 0.000 0.941 162 S CB -0.874 62.495 63.200 0.283 0.000 0.763 162 S HN 0.406 nan 8.310 nan 0.000 0.532 163 F N 4.391 124.312 119.950 -0.050 0.000 2.652 163 F HA 0.459 4.986 4.527 -0.000 0.000 0.352 163 F C 0.603 176.391 175.800 -0.019 0.000 1.259 163 F CA -1.648 56.316 58.000 -0.061 0.000 1.249 163 F CB -1.388 37.563 39.000 -0.081 0.000 1.628 163 F HN 0.479 nan 8.300 nan 0.000 0.654 164 N N -0.907 117.838 118.700 0.074 0.000 2.961 164 N HA 0.230 4.970 4.740 -0.000 0.000 0.245 164 N C -1.432 174.065 175.510 -0.022 0.000 1.404 164 N CA -0.808 52.306 53.050 0.107 0.000 0.880 164 N CB 0.623 39.169 38.487 0.098 0.000 1.461 164 N HN 0.004 nan 8.380 nan 0.000 0.510 165 Y N 0.569 120.891 120.300 0.038 0.000 2.756 165 Y HA 0.572 5.122 4.550 -0.000 0.000 0.300 165 Y C 1.374 177.464 175.900 0.317 0.000 1.113 165 Y CA 0.549 58.712 58.100 0.105 0.000 1.291 165 Y CB 0.208 38.711 38.460 0.071 0.000 1.175 165 Y HN 1.094 nan 8.280 nan 0.000 0.534 166 G N 0.793 109.745 108.800 0.252 0.000 2.568 166 G HA2 0.155 4.115 3.960 -0.000 0.000 0.222 166 G HA3 0.155 4.115 3.960 -0.000 0.000 0.222 166 G C -0.725 174.234 174.900 0.098 0.000 1.321 166 G CA -0.461 44.684 45.100 0.074 0.000 0.893 166 G HN 0.796 nan 8.290 nan 0.000 0.569 167 A N -0.952 121.843 122.820 -0.042 0.000 2.572 167 A HA 0.909 5.229 4.320 -0.000 0.000 0.295 167 A C -0.264 177.371 177.584 0.085 0.000 1.072 167 A CA 0.155 52.226 52.037 0.057 0.000 0.691 167 A CB 1.239 20.232 19.000 -0.012 0.000 1.291 167 A HN 2.308 nan 8.150 nan 0.000 0.404 168 I N -1.499 119.159 120.570 0.147 0.000 2.846 168 I HA 0.898 5.068 4.170 -0.000 0.000 0.307 168 I C -0.659 175.488 176.117 0.049 0.000 1.053 168 I CA -0.885 60.497 61.300 0.137 0.000 1.050 168 I CB 2.267 40.366 38.000 0.166 0.000 1.239 168 I HN 0.672 nan 8.210 nan 0.000 0.439 169 K N 3.127 123.535 120.400 0.014 0.000 2.543 169 K HA 0.845 5.165 4.320 -0.000 0.000 0.255 169 K C -1.891 174.684 176.600 -0.041 0.000 0.934 169 K CA -0.492 55.789 56.287 -0.009 0.000 0.810 169 K CB 2.415 34.908 32.500 -0.011 0.000 1.315 169 K HN 1.047 nan 8.250 nan 0.000 0.433 170 A N 1.476 124.273 122.820 -0.039 0.000 2.583 170 A HA 0.459 4.779 4.320 -0.000 0.000 0.289 170 A C 0.490 178.071 177.584 -0.005 0.000 1.151 170 A CA -0.524 51.486 52.037 -0.045 0.000 0.695 170 A CB 1.166 20.119 19.000 -0.078 0.000 1.290 170 A HN 0.675 nan 8.150 nan 0.000 0.419 171 T N 0.442 115.001 114.554 0.008 0.000 2.746 171 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 171 T C 0.781 175.488 174.700 0.011 0.000 1.039 171 T CA 1.375 63.476 62.100 0.002 0.000 1.142 171 T CB -0.126 68.738 68.868 -0.007 0.000 0.866 171 T HN 0.449 nan 8.240 nan 0.000 0.444 172 R N 0.605 121.124 120.500 0.032 0.000 2.522 172 R HA 0.489 4.829 4.340 -0.000 0.000 0.283 172 R C -1.776 174.564 176.300 0.066 0.000 1.074 172 R CA -0.394 55.725 56.100 0.032 0.000 0.925 172 R CB 2.377 32.689 30.300 0.020 0.000 1.205 172 R HN 0.166 nan 8.270 nan 0.000 0.436 173 V N 2.755 122.699 119.914 0.050 0.000 2.409 173 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 173 V C 0.247 176.362 176.094 0.034 0.000 1.020 173 V CA -0.015 62.325 62.300 0.067 0.000 0.848 173 V CB 1.860 33.710 31.823 0.045 0.000 0.990 173 V HN 0.824 nan 8.190 nan 0.000 0.430 174 T N 4.603 119.178 114.554 0.036 0.000 3.031 174 T HA 0.252 4.602 4.350 -0.000 0.000 0.254 174 T C 0.408 175.103 174.700 -0.008 0.000 1.060 174 T CA 0.980 63.086 62.100 0.010 0.000 1.135 174 T CB -0.029 68.845 68.868 0.011 0.000 0.896 174 T HN 0.815 nan 8.240 nan 0.000 0.472 175 E N 0.168 120.360 120.200 -0.013 0.000 2.321 175 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 175 E C -2.127 174.433 176.600 -0.067 0.000 0.902 175 E CA -0.624 55.748 56.400 -0.046 0.000 0.758 175 E CB 2.142 31.808 29.700 -0.057 0.000 1.213 175 E HN -0.002 nan 8.360 nan 0.000 0.426 176 L N 4.949 126.102 121.223 -0.116 0.000 2.436 176 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 176 L C -2.125 174.589 176.870 -0.261 0.000 0.974 176 L CA -0.372 54.358 54.840 -0.183 0.000 0.826 176 L CB 1.384 43.324 42.059 -0.198 0.000 1.291 176 L HN 0.494 nan 8.230 nan 0.000 0.406 177 L N 4.694 125.779 121.223 -0.230 0.000 2.381 177 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 177 L C -1.303 175.580 176.870 0.022 0.000 0.997 177 L CA -0.813 53.952 54.840 -0.125 0.000 0.818 177 L CB 1.899 43.908 42.059 -0.083 0.000 1.310 177 L HN 0.473 nan 8.230 nan 0.000 0.416 178 Y N 1.058 121.456 120.300 0.163 0.000 2.487 178 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 178 Y C -0.043 175.844 175.900 -0.021 0.000 1.076 178 Y CA -1.097 57.037 58.100 0.057 0.000 1.115 178 Y CB 1.906 40.328 38.460 -0.063 0.000 1.235 178 Y HN 0.502 nan 8.280 nan 0.000 0.468 179 R N 1.964 122.410 120.500 -0.090 0.000 2.512 179 R HA 0.489 4.829 4.340 -0.000 0.000 0.291 179 R C -2.014 174.103 176.300 -0.306 0.000 1.097 179 R CA -0.430 55.430 56.100 -0.400 0.000 0.940 179 R CB 0.783 30.408 30.300 -1.125 0.000 1.198 179 R HN 0.785 nan 8.270 nan 0.000 0.429 180 M N 4.257 123.704 119.600 -0.256 0.000 2.188 180 M HA 0.285 4.765 4.480 -0.000 0.000 0.354 180 M C -0.286 175.907 176.300 -0.177 0.000 1.342 180 M CA 0.059 55.230 55.300 -0.215 0.000 1.117 180 M CB 0.914 33.406 32.600 -0.180 0.000 1.670 180 M HN 0.290 nan 8.290 nan 0.000 0.466 181 K N 3.355 123.672 120.400 -0.137 0.000 2.244 181 K HA 0.423 4.743 4.320 -0.000 0.000 0.260 181 K C -0.127 176.466 176.600 -0.012 0.000 0.951 181 K CA -0.473 55.764 56.287 -0.083 0.000 0.826 181 K CB 1.537 33.992 32.500 -0.074 0.000 1.108 181 K HN 0.562 nan 8.250 nan 0.000 0.433 182 R N -0.094 120.418 120.500 0.020 0.000 3.531 182 R HA -0.196 4.144 4.340 -0.000 0.000 0.280 182 R C -0.157 176.223 176.300 0.132 0.000 1.130 182 R CA 0.783 56.936 56.100 0.089 0.000 0.757 182 R CB -2.097 28.296 30.300 0.155 0.000 1.218 182 R HN 0.722 nan 8.270 nan 0.000 0.454 183 A N 1.205 124.069 122.820 0.074 0.000 2.462 183 A HA 0.312 4.632 4.320 -0.000 0.000 0.243 183 A C 0.342 178.001 177.584 0.125 0.000 1.076 183 A CA 0.203 52.298 52.037 0.097 0.000 0.773 183 A CB 0.312 19.327 19.000 0.026 0.000 1.010 183 A HN 0.351 nan 8.150 nan 0.000 0.493 184 E N 0.439 120.754 120.200 0.191 0.000 2.266 184 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 184 E C -0.826 175.822 176.600 0.080 0.000 0.879 184 E CA -0.708 55.744 56.400 0.085 0.000 0.762 184 E CB 2.199 32.006 29.700 0.178 0.000 1.199 184 E HN 0.737 nan 8.360 nan 0.000 0.422 185 T N -0.597 113.858 114.554 -0.164 0.000 2.876 185 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 185 T C -1.097 173.404 174.700 -0.332 0.000 1.014 185 T CA -0.738 61.332 62.100 -0.049 0.000 0.986 185 T CB 0.646 69.507 68.868 -0.012 0.000 1.021 185 T HN 0.313 nan 8.240 nan 0.000 0.458 186 Y N -0.538 119.860 120.300 0.163 0.000 2.524 186 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 186 Y C 0.254 176.241 175.900 0.144 0.000 1.005 186 Y CA -1.629 56.568 58.100 0.162 0.000 1.025 186 Y CB 1.344 39.940 38.460 0.227 0.000 1.275 186 Y HN 1.160 nan 8.280 nan 0.000 0.460 187 C N 3.071 122.517 119.300 0.244 0.000 2.446 187 C HA -0.111 4.349 4.460 -0.000 0.000 0.260 187 C C -2.239 172.798 174.990 0.079 0.000 0.988 187 C CA -1.639 57.470 59.018 0.152 0.000 2.824 187 C CB -2.221 25.621 27.740 0.170 0.000 1.663 187 C HN 0.445 nan 8.230 nan 0.000 0.369 188 P HA 0.292 nan 4.420 nan 0.000 0.268 188 P C 0.063 177.377 177.300 0.024 0.000 1.208 188 P CA 0.835 63.955 63.100 0.034 0.000 0.777 188 P CB 0.612 32.329 31.700 0.028 0.000 0.875 189 R N 1.568 122.077 120.500 0.016 0.000 2.808 189 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 189 R C -2.492 173.814 176.300 0.011 0.000 0.995 189 R CA -2.210 53.895 56.100 0.009 0.000 0.917 189 R CB 0.318 30.619 30.300 0.001 0.000 1.217 189 R HN 0.281 nan 8.270 nan 0.000 0.471 190 P HA -0.057 nan 4.420 nan 0.000 0.264 190 P C -1.002 176.305 177.300 0.013 0.000 1.173 190 P CA 0.359 63.466 63.100 0.012 0.000 0.761 190 P CB 0.495 32.201 31.700 0.010 0.000 0.794 191 L N 3.474 124.706 121.223 0.016 0.000 2.404 191 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 191 L C -1.159 175.724 176.870 0.021 0.000 0.980 191 L CA -0.991 53.859 54.840 0.017 0.000 0.836 191 L CB 1.396 43.465 42.059 0.018 0.000 1.238 191 L HN 0.184 nan 8.230 nan 0.000 0.408 192 L N 3.829 125.066 121.223 0.023 0.000 2.272 192 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 192 L C 0.507 177.394 176.870 0.028 0.000 1.032 192 L CA 0.065 54.921 54.840 0.026 0.000 0.810 192 L CB 1.466 43.539 42.059 0.023 0.000 1.205 192 L HN 0.641 nan 8.230 nan 0.000 0.422 193 A N 4.695 127.531 122.820 0.027 0.000 2.280 193 A HA 0.446 4.766 4.320 -0.000 0.000 0.268 193 A C 0.389 177.971 177.584 -0.003 0.000 1.111 193 A CA -0.493 51.554 52.037 0.017 0.000 0.814 193 A CB 0.078 19.089 19.000 0.017 0.000 1.093 193 A HN 0.666 nan 8.150 nan 0.000 0.498 194 I N 1.080 121.618 120.570 -0.054 0.000 2.775 194 I HA -0.073 4.097 4.170 -0.000 0.000 0.290 194 I C 0.807 176.843 176.117 -0.135 0.000 1.203 194 I CA 0.561 61.783 61.300 -0.131 0.000 1.433 194 I CB 0.237 38.045 38.000 -0.320 0.000 1.354 194 I HN 0.632 nan 8.210 nan 0.000 0.579 195 H N 8.427 127.413 119.070 -0.141 0.000 2.723 195 H HA 0.295 4.851 4.556 -0.000 0.000 0.294 195 H C -2.196 173.054 175.328 -0.130 0.000 1.079 195 H CA -1.747 54.238 56.048 -0.105 0.000 1.411 195 H CB 0.762 30.488 29.762 -0.061 0.000 1.439 195 H HN 0.344 nan 8.280 nan 0.000 0.474 196 P HA 0.093 nan 4.420 nan 0.000 0.275 196 P C 0.653 177.745 177.300 -0.347 0.000 1.228 196 P CA -0.422 62.454 63.100 -0.373 0.000 0.786 196 P CB 1.036 32.616 31.700 -0.200 0.000 0.927 197 T N -1.405 113.074 114.554 -0.125 0.000 2.978 197 T HA 0.001 4.351 4.350 -0.000 0.000 0.262 197 T C 0.630 175.307 174.700 -0.038 0.000 1.063 197 T CA 0.775 62.847 62.100 -0.047 0.000 1.140 197 T CB -0.099 68.770 68.868 0.000 0.000 0.886 197 T HN 0.453 nan 8.240 nan 0.000 0.470 198 E N 0.503 120.683 120.200 -0.033 0.000 2.302 198 E HA 0.612 4.962 4.350 -0.000 0.000 0.255 198 E C 1.461 178.044 176.600 -0.029 0.000 1.099 198 E CA -0.319 56.071 56.400 -0.016 0.000 0.929 198 E CB 0.798 30.500 29.700 0.004 0.000 1.203 198 E HN 0.138 nan 8.360 nan 0.000 0.459 199 A N 0.735 123.547 122.820 -0.013 0.000 1.978 199 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 199 A C 0.998 178.577 177.584 -0.008 0.000 1.170 199 A CA 1.335 53.365 52.037 -0.011 0.000 0.636 199 A CB -0.018 18.980 19.000 -0.003 0.000 0.810 199 A HN 0.364 nan 8.150 nan 0.000 0.448 200 R N -1.405 119.097 120.500 0.004 0.000 2.574 200 R HA 0.281 4.621 4.340 -0.000 0.000 0.288 200 R C -1.427 174.912 176.300 0.064 0.000 1.004 200 R CA -0.756 55.359 56.100 0.025 0.000 0.895 200 R CB 1.144 31.451 30.300 0.012 0.000 1.191 200 R HN 0.463 nan 8.270 nan 0.000 0.444 201 H N 3.241 122.282 119.070 -0.049 0.000 3.082 201 H HA 0.121 4.677 4.556 -0.000 0.000 0.275 201 H C -0.767 174.545 175.328 -0.025 0.000 1.032 201 H CA 0.683 56.705 56.048 -0.043 0.000 1.477 201 H CB 0.358 30.093 29.762 -0.045 0.000 1.520 201 H HN 0.231 nan 8.280 nan 0.000 0.521 202 K N 4.696 124.920 120.400 -0.293 0.000 2.207 202 K HA 0.407 4.727 4.320 -0.000 0.000 0.255 202 K C -0.587 175.794 176.600 -0.364 0.000 0.941 202 K CA -0.833 55.301 56.287 -0.256 0.000 0.825 202 K CB 1.924 34.358 32.500 -0.110 0.000 1.119 202 K HN 0.673 nan 8.250 nan 0.000 0.430 203 Q N 1.080 120.723 119.800 -0.262 0.000 2.418 203 Q HA 0.252 4.592 4.340 -0.000 0.000 0.282 203 Q C -1.224 174.713 176.000 -0.105 0.000 1.044 203 Q CA -1.147 54.538 55.803 -0.197 0.000 0.813 203 Q CB 2.267 30.883 28.738 -0.204 0.000 1.428 203 Q HN 0.117 nan 8.270 nan 0.000 0.402 204 K N 2.196 122.554 120.400 -0.070 0.000 2.378 204 K HA 0.281 4.601 4.320 -0.000 0.000 0.288 204 K C -0.720 175.857 176.600 -0.038 0.000 1.057 204 K CA 0.245 56.505 56.287 -0.045 0.000 0.971 204 K CB -0.022 32.459 32.500 -0.030 0.000 0.975 204 K HN 0.516 nan 8.250 nan 0.000 0.475 205 I N 2.962 123.512 120.570 -0.034 0.000 2.437 205 I HA 0.086 4.256 4.170 -0.000 0.000 0.298 205 I C 0.440 176.548 176.117 -0.015 0.000 0.984 205 I CA -1.031 60.255 61.300 -0.023 0.000 1.214 205 I CB 1.856 39.842 38.000 -0.024 0.000 1.365 205 I HN 0.115 nan 8.210 nan 0.000 0.469 206 V N 5.989 125.897 119.914 -0.009 0.000 2.452 206 V HA 0.167 4.287 4.120 -0.000 0.000 0.286 206 V C 0.475 176.566 176.094 -0.004 0.000 0.995 206 V CA 0.461 62.757 62.300 -0.005 0.000 1.116 206 V CB 0.074 31.896 31.823 -0.002 0.000 0.954 206 V HN 0.807 nan 8.190 nan 0.000 0.473 207 A N 7.067 129.884 122.820 -0.005 0.000 2.435 207 A HA 0.864 5.184 4.320 -0.000 0.000 0.304 207 A C -2.373 175.210 177.584 -0.003 0.000 1.064 207 A CA -1.645 50.389 52.037 -0.004 0.000 0.727 207 A CB 0.935 19.931 19.000 -0.006 0.000 1.284 207 A HN 0.740 nan 8.150 nan 0.000 0.415 208 P HA 0.119 nan 4.420 nan 0.000 0.263 208 P C 1.334 178.632 177.300 -0.002 0.000 1.162 208 P CA 0.072 63.172 63.100 -0.002 0.000 0.758 208 P CB 0.294 31.994 31.700 -0.001 0.000 0.773 209 V N 1.519 121.432 119.914 -0.002 0.000 2.408 209 V HA -0.393 3.727 4.120 -0.000 0.000 0.232 209 V C 1.291 177.383 176.094 -0.003 0.000 1.032 209 V CA 2.285 64.584 62.300 -0.002 0.000 1.099 209 V CB -1.155 30.667 31.823 -0.001 0.000 0.912 209 V HN 0.709 nan 8.190 nan 0.000 0.483 210 K N 0.000 120.398 120.400 -0.003 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 210 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543