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 1ca1_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDTDNNFSK DNSWYLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTVGCK TNEDFYADIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNDPS DATA SEQUENCE VGKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFPDAYKP ENIKVIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.447 176.519 -0.120 0.000 1.175 1 W CA 0.000 57.155 57.345 -0.317 0.000 1.226 1 W CB 0.000 29.047 29.460 -0.688 0.000 1.126 2 D N 0.458 120.984 120.400 0.209 0.000 2.360 2 D HA 0.563 5.196 4.640 -0.011 0.000 0.242 2 D C 0.116 176.576 176.300 0.267 0.000 1.184 2 D CA 0.947 55.060 54.000 0.188 0.000 0.930 2 D CB 1.532 42.413 40.800 0.136 0.000 1.161 2 D HN 0.636 nan 8.370 nan 0.000 0.447 3 G N 0.876 109.836 108.800 0.266 0.000 2.691 3 G HA2 0.357 4.310 3.960 -0.011 0.000 0.298 3 G HA3 0.357 4.310 3.960 -0.011 0.000 0.298 3 G C -1.302 173.804 174.900 0.344 0.000 1.471 3 G CA -0.697 44.583 45.100 0.300 0.000 0.912 3 G HN 0.317 nan 8.290 nan 0.000 0.553 4 K N 1.561 122.103 120.400 0.236 0.000 2.156 4 K HA 0.426 4.739 4.320 -0.011 0.000 0.254 4 K C 1.137 177.721 176.600 -0.026 0.000 0.950 4 K CA -0.972 55.390 56.287 0.124 0.000 0.849 4 K CB 2.890 35.420 32.500 0.051 0.000 1.100 4 K HN 0.384 nan 8.250 nan 0.000 0.434 5 I N 1.941 122.226 120.570 -0.475 0.000 2.502 5 I HA -0.278 3.885 4.170 -0.011 0.000 0.258 5 I C 1.105 177.166 176.117 -0.093 0.000 1.172 5 I CA 1.671 62.724 61.300 -0.412 0.000 1.430 5 I CB 0.092 37.680 38.000 -0.687 0.000 1.086 5 I HN 0.701 nan 8.210 nan 0.000 0.440 6 D N 0.419 120.784 120.400 -0.058 0.000 2.324 6 D HA 0.049 4.682 4.640 -0.011 0.000 0.235 6 D C 1.283 177.613 176.300 0.049 0.000 1.095 6 D CA 0.685 54.705 54.000 0.033 0.000 0.871 6 D CB -0.501 40.326 40.800 0.046 0.000 0.906 6 D HN 0.365 nan 8.370 nan 0.000 0.522 7 G N 0.287 109.091 108.800 0.006 0.000 2.212 7 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.255 7 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.255 7 G C 0.231 175.145 174.900 0.022 0.000 1.062 7 G CA 0.476 45.556 45.100 -0.033 0.000 0.815 7 G HN 0.795 nan 8.290 nan 0.000 0.497 8 T N -2.726 111.861 114.554 0.054 0.000 2.888 8 T HA 1.048 5.391 4.350 -0.011 0.000 0.288 8 T C 0.635 175.380 174.700 0.075 0.000 1.063 8 T CA 0.162 62.297 62.100 0.059 0.000 1.010 8 T CB 2.488 71.388 68.868 0.053 0.000 1.214 8 T HN 2.356 nan 8.240 nan 0.000 0.533 9 G N -0.065 108.769 108.800 0.057 0.000 2.541 9 G HA2 0.002 3.955 3.960 -0.011 0.000 0.686 9 G HA3 0.002 3.955 3.960 -0.011 0.000 0.686 9 G C 0.477 175.396 174.900 0.033 0.000 1.286 9 G CA 0.027 45.165 45.100 0.063 0.000 0.894 9 G HN 1.006 nan 8.290 nan 0.000 0.575 10 T N 0.255 114.809 114.554 -0.000 0.000 2.653 10 T HA -0.231 4.113 4.350 -0.011 0.000 0.268 10 T C 1.936 176.535 174.700 -0.168 0.000 1.035 10 T CA 2.257 64.281 62.100 -0.127 0.000 1.154 10 T CB -0.403 68.366 68.868 -0.164 0.000 0.862 10 T HN 0.585 nan 8.240 nan 0.000 0.441 11 H N 0.740 119.798 119.070 -0.019 0.000 2.390 11 H HA 0.001 4.550 4.556 -0.011 0.000 0.298 11 H C 2.535 177.847 175.328 -0.028 0.000 1.106 11 H CA 1.606 57.646 56.048 -0.013 0.000 1.297 11 H CB -0.504 29.309 29.762 0.084 0.000 1.375 11 H HN 0.433 nan 8.280 nan 0.000 0.509 12 A N 0.641 123.524 122.820 0.106 0.000 1.968 12 A HA -0.088 4.225 4.320 -0.011 0.000 0.217 12 A C 2.550 180.139 177.584 0.007 0.000 1.169 12 A CA 1.009 53.075 52.037 0.048 0.000 0.638 12 A CB -0.444 18.581 19.000 0.042 0.000 0.812 12 A HN 0.300 nan 8.150 nan 0.000 0.446 13 M N -0.266 119.317 119.600 -0.028 0.000 2.132 13 M HA -0.077 4.396 4.480 -0.011 0.000 0.263 13 M C 1.912 178.167 176.300 -0.076 0.000 1.065 13 M CA 1.608 56.874 55.300 -0.057 0.000 1.122 13 M CB -0.422 32.124 32.600 -0.090 0.000 1.365 13 M HN 0.451 nan 8.290 nan 0.000 0.411 14 I N 0.139 120.638 120.570 -0.117 0.000 2.179 14 I HA -0.270 3.893 4.170 -0.011 0.000 0.242 14 I C 2.382 178.489 176.117 -0.016 0.000 1.088 14 I CA 1.530 62.763 61.300 -0.111 0.000 1.357 14 I CB -0.614 37.274 38.000 -0.186 0.000 1.051 14 I HN 0.275 nan 8.210 nan 0.000 0.409 15 V N -2.545 117.378 119.914 0.015 0.000 2.453 15 V HA -0.147 3.966 4.120 -0.011 0.000 0.247 15 V C 2.268 178.380 176.094 0.031 0.000 1.048 15 V CA 1.968 64.290 62.300 0.036 0.000 1.049 15 V CB -1.292 30.550 31.823 0.031 0.000 0.672 15 V HN 0.329 nan 8.190 nan 0.000 0.457 16 T N -0.043 114.523 114.554 0.019 0.000 2.746 16 T HA -0.153 4.191 4.350 -0.011 0.000 0.267 16 T C 2.044 176.757 174.700 0.022 0.000 1.039 16 T CA 1.861 63.974 62.100 0.023 0.000 1.142 16 T CB -0.329 68.549 68.868 0.017 0.000 0.866 16 T HN 0.445 nan 8.240 nan 0.000 0.444 17 Q N 0.571 120.376 119.800 0.008 0.000 2.119 17 Q HA 0.051 4.385 4.340 -0.011 0.000 0.201 17 Q C 2.740 178.760 176.000 0.033 0.000 0.972 17 Q CA 1.454 57.262 55.803 0.008 0.000 0.847 17 Q CB -1.077 27.650 28.738 -0.018 0.000 0.903 17 Q HN 0.607 nan 8.270 nan 0.000 0.433 18 G N 0.328 109.156 108.800 0.047 0.000 2.469 18 G HA2 -0.210 3.743 3.960 -0.011 0.000 0.220 18 G HA3 -0.210 3.743 3.960 -0.011 0.000 0.220 18 G C 1.580 176.540 174.900 0.100 0.000 1.136 18 G CA 1.234 46.386 45.100 0.086 0.000 0.759 18 G HN 0.295 nan 8.290 nan 0.000 0.562 19 V N 0.985 120.947 119.914 0.080 0.000 2.323 19 V HA -0.155 3.958 4.120 -0.011 0.000 0.244 19 V C 3.071 179.208 176.094 0.071 0.000 1.041 19 V CA 2.111 64.460 62.300 0.082 0.000 1.025 19 V CB -0.669 31.195 31.823 0.068 0.000 0.656 19 V HN 0.361 nan 8.190 nan 0.000 0.451 20 S N 0.260 115.993 115.700 0.054 0.000 2.359 20 S HA -0.166 4.298 4.470 -0.011 0.000 0.224 20 S C 1.937 176.566 174.600 0.049 0.000 1.035 20 S CA 1.825 60.050 58.200 0.042 0.000 1.018 20 S CB -0.427 62.790 63.200 0.029 0.000 0.876 20 S HN 0.481 nan 8.310 nan 0.000 0.448 21 I N 1.327 121.934 120.570 0.061 0.000 2.118 21 I HA -0.236 3.928 4.170 -0.011 0.000 0.241 21 I C 2.374 178.548 176.117 0.096 0.000 1.070 21 I CA 1.239 62.586 61.300 0.077 0.000 1.327 21 I CB -0.353 37.704 38.000 0.095 0.000 1.034 21 I HN 0.250 nan 8.210 nan 0.000 0.405 22 L N 0.384 121.676 121.223 0.116 0.000 1.990 22 L HA -0.287 4.046 4.340 -0.011 0.000 0.213 22 L C 2.667 179.558 176.870 0.034 0.000 1.072 22 L CA 1.715 56.612 54.840 0.095 0.000 0.755 22 L CB -0.446 41.697 42.059 0.140 0.000 0.889 22 L HN 0.313 nan 8.230 nan 0.000 0.432 23 E N -0.364 119.862 120.200 0.043 0.000 2.097 23 E HA -0.271 4.072 4.350 -0.011 0.000 0.196 23 E C 1.918 178.524 176.600 0.010 0.000 1.000 23 E CA 1.319 57.734 56.400 0.025 0.000 0.804 23 E CB -0.144 29.573 29.700 0.029 0.000 0.740 23 E HN 0.545 nan 8.360 nan 0.000 0.454 24 N N 0.686 119.395 118.700 0.016 0.000 2.142 24 N HA -0.130 4.603 4.740 -0.011 0.000 0.186 24 N C 1.090 176.597 175.510 -0.004 0.000 1.023 24 N CA 1.116 54.172 53.050 0.011 0.000 0.852 24 N CB 0.006 38.506 38.487 0.022 0.000 0.998 24 N HN 0.131 nan 8.380 nan 0.000 0.424 25 D N 0.546 120.935 120.400 -0.019 0.000 2.349 25 D HA 0.024 4.657 4.640 -0.011 0.000 0.215 25 D C 0.285 176.489 176.300 -0.160 0.000 1.016 25 D CA -0.121 53.839 54.000 -0.068 0.000 0.870 25 D CB -0.046 40.733 40.800 -0.035 0.000 0.917 25 D HN 0.084 nan 8.370 nan 0.000 0.524 26 L N 1.331 122.483 121.223 -0.118 0.000 2.584 26 L HA -0.010 4.323 4.340 -0.011 0.000 0.272 26 L C 0.621 177.458 176.870 -0.056 0.000 1.195 26 L CA 0.277 55.062 54.840 -0.092 0.000 0.920 26 L CB 0.368 42.412 42.059 -0.025 0.000 1.173 26 L HN -0.231 nan 8.230 nan 0.000 0.489 27 S N 3.378 119.047 115.700 -0.051 0.000 2.603 27 S HA 0.159 4.623 4.470 -0.011 0.000 0.268 27 S C 1.318 175.920 174.600 0.002 0.000 1.317 27 S CA -0.394 57.795 58.200 -0.019 0.000 1.012 27 S CB 0.713 63.907 63.200 -0.009 0.000 0.926 27 S HN 0.740 nan 8.310 nan 0.000 0.539 28 K N 1.516 121.918 120.400 0.003 0.000 2.148 28 K HA -0.078 4.235 4.320 -0.011 0.000 0.204 28 K C 1.211 177.818 176.600 0.010 0.000 1.050 28 K CA 1.195 57.485 56.287 0.005 0.000 0.942 28 K CB -0.220 32.283 32.500 0.004 0.000 0.724 28 K HN 0.713 nan 8.250 nan 0.000 0.446 29 N N 1.067 119.776 118.700 0.016 0.000 2.362 29 N HA -0.071 4.663 4.740 -0.011 0.000 0.204 29 N C -0.217 175.313 175.510 0.033 0.000 1.166 29 N CA 0.219 53.282 53.050 0.020 0.000 0.831 29 N CB 0.092 38.592 38.487 0.021 0.000 1.008 29 N HN -0.013 nan 8.380 nan 0.000 0.472 30 E N 1.973 122.196 120.200 0.038 0.000 2.360 30 E HA 0.295 4.638 4.350 -0.011 0.000 0.269 30 E C -2.283 174.324 176.600 0.011 0.000 1.022 30 E CA -2.014 54.420 56.400 0.057 0.000 0.887 30 E CB 0.575 30.315 29.700 0.066 0.000 0.990 30 E HN 0.160 nan 8.360 nan 0.000 0.426 31 P HA -0.076 nan 4.420 nan 0.000 0.265 31 P C 0.146 177.408 177.300 -0.063 0.000 1.187 31 P CA 0.302 63.376 63.100 -0.043 0.000 0.766 31 P CB 0.581 32.233 31.700 -0.080 0.000 0.820 32 E N 1.674 121.847 120.200 -0.045 0.000 2.118 32 E HA -0.208 4.135 4.350 -0.011 0.000 0.195 32 E C 1.654 178.222 176.600 -0.053 0.000 0.992 32 E CA 1.723 58.099 56.400 -0.040 0.000 0.804 32 E CB -0.088 29.596 29.700 -0.026 0.000 0.741 32 E HN 0.552 nan 8.360 nan 0.000 0.458 33 S N -0.322 115.338 115.700 -0.068 0.000 2.399 33 S HA -0.131 4.333 4.470 -0.011 0.000 0.231 33 S C 2.084 176.619 174.600 -0.109 0.000 1.022 33 S CA 1.156 59.313 58.200 -0.072 0.000 0.983 33 S CB -0.454 62.700 63.200 -0.077 0.000 0.803 33 S HN 0.130 nan 8.310 nan 0.000 0.480 34 V N 2.394 122.201 119.914 -0.178 0.000 2.343 34 V HA -0.139 3.974 4.120 -0.011 0.000 0.247 34 V C 2.940 178.961 176.094 -0.121 0.000 1.051 34 V CA 2.070 64.225 62.300 -0.242 0.000 1.036 34 V CB -0.748 30.831 31.823 -0.405 0.000 0.654 34 V HN 0.461 nan 8.190 nan 0.000 0.451 35 R N -0.058 120.395 120.500 -0.078 0.000 2.081 35 R HA -0.166 4.168 4.340 -0.011 0.000 0.235 35 R C 2.396 178.684 176.300 -0.020 0.000 1.131 35 R CA 1.543 57.622 56.100 -0.035 0.000 0.960 35 R CB -0.301 29.984 30.300 -0.025 0.000 0.856 35 R HN 0.495 nan 8.270 nan 0.000 0.436 36 K N 0.069 120.455 120.400 -0.024 0.000 2.025 36 K HA -0.042 4.272 4.320 -0.011 0.000 0.207 36 K C 1.810 178.417 176.600 0.011 0.000 1.049 36 K CA 1.068 57.349 56.287 -0.011 0.000 0.933 36 K CB -0.075 32.417 32.500 -0.013 0.000 0.714 36 K HN 0.112 nan 8.250 nan 0.000 0.438 37 N N 1.262 119.979 118.700 0.029 0.000 2.223 37 N HA -0.148 4.586 4.740 -0.011 0.000 0.185 37 N C 1.714 177.301 175.510 0.129 0.000 1.016 37 N CA 0.782 53.911 53.050 0.131 0.000 0.863 37 N CB -0.136 38.403 38.487 0.086 0.000 0.983 37 N HN 0.084 nan 8.380 nan 0.000 0.429 38 L N 1.738 122.990 121.223 0.047 0.000 2.093 38 L HA -0.026 4.308 4.340 -0.011 0.000 0.208 38 L C 1.858 178.769 176.870 0.068 0.000 1.085 38 L CA 1.697 56.573 54.840 0.061 0.000 0.755 38 L CB -0.475 41.605 42.059 0.035 0.000 0.904 38 L HN -0.062 nan 8.230 nan 0.000 0.435 39 E N 0.036 120.260 120.200 0.040 0.000 2.106 39 E HA -0.155 4.188 4.350 -0.011 0.000 0.192 39 E C 2.322 178.933 176.600 0.020 0.000 0.984 39 E CA 1.571 57.985 56.400 0.024 0.000 0.806 39 E CB -0.244 29.458 29.700 0.003 0.000 0.750 39 E HN 0.609 nan 8.360 nan 0.000 0.458 40 I N 0.466 121.042 120.570 0.011 0.000 2.315 40 I HA -0.246 3.918 4.170 -0.011 0.000 0.248 40 I C 2.425 178.579 176.117 0.062 0.000 1.117 40 I CA 0.414 61.674 61.300 -0.068 0.000 1.404 40 I CB -0.147 37.670 38.000 -0.304 0.000 1.071 40 I HN 0.076 nan 8.210 nan 0.000 0.419 41 L N 1.105 122.459 121.223 0.217 0.000 2.046 41 L HA -0.207 4.126 4.340 -0.011 0.000 0.208 41 L C 2.377 179.331 176.870 0.140 0.000 1.077 41 L CA 1.944 56.938 54.840 0.258 0.000 0.747 41 L CB -0.471 41.730 42.059 0.236 0.000 0.896 41 L HN 0.049 nan 8.230 nan 0.000 0.432 42 K N -0.701 119.756 120.400 0.095 0.000 2.147 42 K HA -0.210 4.104 4.320 -0.011 0.000 0.205 42 K C 2.029 178.665 176.600 0.060 0.000 1.049 42 K CA 1.443 57.772 56.287 0.069 0.000 0.936 42 K CB -0.135 32.396 32.500 0.051 0.000 0.722 42 K HN 0.405 nan 8.250 nan 0.000 0.446 43 E N 0.762 120.991 120.200 0.049 0.000 2.268 43 E HA -0.097 4.246 4.350 -0.011 0.000 0.195 43 E C 0.603 177.234 176.600 0.052 0.000 0.995 43 E CA 0.689 57.109 56.400 0.034 0.000 0.836 43 E CB 0.251 29.954 29.700 0.005 0.000 0.763 43 E HN 0.235 nan 8.360 nan 0.000 0.491 44 N N 0.233 118.979 118.700 0.078 0.000 2.328 44 N HA 0.016 4.749 4.740 -0.011 0.000 0.247 44 N C 0.806 176.384 175.510 0.113 0.000 1.165 44 N CA -0.114 52.996 53.050 0.100 0.000 0.873 44 N CB 0.497 39.058 38.487 0.123 0.000 1.125 44 N HN 0.164 nan 8.380 nan 0.000 0.513 45 M N 0.694 120.356 119.600 0.103 0.000 2.089 45 M HA -0.213 4.261 4.480 -0.011 0.000 0.257 45 M C 1.992 178.359 176.300 0.112 0.000 1.071 45 M CA 1.816 57.174 55.300 0.097 0.000 1.096 45 M CB -0.735 31.917 32.600 0.086 0.000 1.330 45 M HN 0.282 nan 8.290 nan 0.000 0.403 46 H N -0.633 118.465 119.070 0.045 0.000 2.421 46 H HA -0.118 4.431 4.556 -0.011 0.000 0.298 46 H C 1.571 176.941 175.328 0.070 0.000 1.087 46 H CA 1.609 57.686 56.048 0.048 0.000 1.330 46 H CB 0.255 30.039 29.762 0.037 0.000 1.388 46 H HN 0.441 nan 8.280 nan 0.000 0.526 47 E N 0.514 120.775 120.200 0.103 0.000 2.152 47 E HA -0.112 4.232 4.350 -0.011 0.000 0.192 47 E C 2.361 178.983 176.600 0.036 0.000 0.983 47 E CA 0.184 56.649 56.400 0.109 0.000 0.818 47 E CB -0.118 29.677 29.700 0.158 0.000 0.758 47 E HN 0.352 nan 8.360 nan 0.000 0.467 48 L N 1.493 122.722 121.223 0.010 0.000 2.027 48 L HA -0.187 4.146 4.340 -0.011 0.000 0.206 48 L C 2.169 178.985 176.870 -0.091 0.000 1.074 48 L CA 1.760 56.575 54.840 -0.042 0.000 0.745 48 L CB -0.388 41.672 42.059 0.001 0.000 0.898 48 L HN 0.023 nan 8.230 nan 0.000 0.433 49 Q N -0.836 118.915 119.800 -0.081 0.000 2.084 49 Q HA -0.192 4.141 4.340 -0.011 0.000 0.202 49 Q C 2.323 178.233 176.000 -0.151 0.000 0.978 49 Q CA 1.800 57.543 55.803 -0.100 0.000 0.844 49 Q CB -0.275 28.408 28.738 -0.091 0.000 0.898 49 Q HN 0.510 nan 8.270 nan 0.000 0.426 50 L N -0.198 120.895 121.223 -0.216 0.000 2.056 50 L HA -0.115 4.219 4.340 -0.011 0.000 0.207 50 L C 2.392 179.156 176.870 -0.177 0.000 1.078 50 L CA 1.139 55.913 54.840 -0.110 0.000 0.749 50 L CB -0.721 41.354 42.059 0.025 0.000 0.901 50 L HN 0.362 nan 8.230 nan 0.000 0.433 51 G N -0.606 107.884 108.800 -0.517 0.000 2.432 51 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.219 51 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.219 51 G C 1.769 176.360 174.900 -0.516 0.000 1.135 51 G CA 0.956 45.408 45.100 -1.079 0.000 0.767 51 G HN 0.505 nan 8.290 nan 0.000 0.550 52 S N 0.493 116.029 115.700 -0.274 0.000 2.447 52 S HA -0.111 4.352 4.470 -0.011 0.000 0.233 52 S C 2.161 176.693 174.600 -0.113 0.000 1.006 52 S CA 2.006 60.130 58.200 -0.127 0.000 0.957 52 S CB -0.500 62.701 63.200 0.002 0.000 0.773 52 S HN 0.510 nan 8.310 nan 0.000 0.507 53 T N -3.419 111.079 114.554 -0.094 0.000 2.990 53 T HA 0.203 4.546 4.350 -0.011 0.000 0.250 53 T C 1.426 176.085 174.700 -0.068 0.000 1.041 53 T CA 0.005 62.091 62.100 -0.023 0.000 1.010 53 T CB -0.701 68.246 68.868 0.132 0.000 1.003 53 T HN 0.311 nan 8.240 nan 0.000 0.499 54 Y N 3.591 123.765 120.300 -0.209 0.000 2.165 54 Y HA 0.049 4.593 4.550 -0.011 0.000 0.286 54 Y C -1.040 174.766 175.900 -0.156 0.000 1.155 54 Y CA 1.051 59.100 58.100 -0.085 0.000 1.164 54 Y CB -1.154 37.294 38.460 -0.019 0.000 0.978 54 Y HN 0.231 nan 8.280 nan 0.000 0.513 55 P HA -0.141 nan 4.420 nan 0.000 0.218 55 P C 0.959 178.106 177.300 -0.254 0.000 1.146 55 P CA 2.116 64.938 63.100 -0.464 0.000 0.813 55 P CB 0.005 31.225 31.700 -0.800 0.000 0.778 56 D N -2.684 117.441 120.400 -0.458 0.000 2.317 56 D HA -0.070 4.563 4.640 -0.011 0.000 0.211 56 D C 0.863 176.790 176.300 -0.622 0.000 0.966 56 D CA 1.069 54.723 54.000 -0.575 0.000 0.876 56 D CB -0.256 40.076 40.800 -0.779 0.000 0.927 56 D HN 0.322 nan 8.370 nan 0.000 0.519 57 Y N -0.013 120.146 120.300 -0.236 0.000 2.481 57 Y HA 0.143 4.687 4.550 -0.011 0.000 0.247 57 Y C 0.447 176.154 175.900 -0.323 0.000 1.151 57 Y CA -0.900 57.079 58.100 -0.202 0.000 1.238 57 Y CB 0.384 38.737 38.460 -0.178 0.000 1.179 57 Y HN -0.241 nan 8.280 nan 0.000 0.524 58 D N 1.509 121.675 120.400 -0.390 0.000 2.382 58 D HA -0.012 4.621 4.640 -0.011 0.000 0.259 58 D C 0.843 177.109 176.300 -0.057 0.000 1.224 58 D CA 0.427 54.218 54.000 -0.348 0.000 0.894 58 D CB 0.997 41.647 40.800 -0.249 0.000 1.127 58 D HN 0.209 nan 8.370 nan 0.000 0.487 59 K N 2.459 122.870 120.400 0.018 0.000 2.211 59 K HA -0.187 4.127 4.320 -0.011 0.000 0.204 59 K C 0.760 177.354 176.600 -0.011 0.000 1.047 59 K CA 1.289 57.592 56.287 0.026 0.000 0.935 59 K CB -0.118 32.415 32.500 0.056 0.000 0.728 59 K HN 0.525 nan 8.250 nan 0.000 0.452 60 N N -0.203 118.488 118.700 -0.015 0.000 2.376 60 N HA 0.168 4.901 4.740 -0.011 0.000 0.249 60 N C -0.479 174.927 175.510 -0.174 0.000 1.140 60 N CA -0.296 52.706 53.050 -0.080 0.000 0.870 60 N CB 0.815 39.261 38.487 -0.067 0.000 1.124 60 N HN -0.015 nan 8.380 nan 0.000 0.505 61 A N 0.303 123.038 122.820 -0.142 0.000 2.386 61 A HA 0.310 4.624 4.320 -0.011 0.000 0.248 61 A C -0.472 176.934 177.584 -0.298 0.000 1.082 61 A CA -0.409 51.521 52.037 -0.179 0.000 0.789 61 A CB 0.077 19.028 19.000 -0.081 0.000 1.025 61 A HN 0.326 nan 8.150 nan 0.000 0.490 62 Y N 0.493 120.722 120.300 -0.119 0.000 2.457 62 Y HA 0.025 4.568 4.550 -0.011 0.000 0.341 62 Y C 1.500 177.194 175.900 -0.342 0.000 1.240 62 Y CA 0.277 58.289 58.100 -0.146 0.000 1.437 62 Y CB 0.355 38.796 38.460 -0.032 0.000 1.328 62 Y HN 0.787 nan 8.280 nan 0.000 0.588 63 D N 0.920 121.284 120.400 -0.059 0.000 2.158 63 D HA -0.165 4.468 4.640 -0.011 0.000 0.197 63 D C 1.408 177.550 176.300 -0.263 0.000 0.995 63 D CA 1.693 55.590 54.000 -0.172 0.000 0.846 63 D CB 0.135 40.887 40.800 -0.080 0.000 0.941 63 D HN 0.496 nan 8.370 nan 0.000 0.456 64 L N -1.228 119.883 121.223 -0.187 0.000 2.808 64 L HA 0.089 4.423 4.340 -0.011 0.000 0.246 64 L C -0.265 176.657 176.870 0.086 0.000 1.153 64 L CA -0.189 54.580 54.840 -0.120 0.000 0.956 64 L CB 0.321 42.256 42.059 -0.208 0.000 1.270 64 L HN -0.008 nan 8.230 nan 0.000 0.528 65 Y N -0.745 119.660 120.300 0.175 0.000 3.689 65 Y HA -0.336 4.207 4.550 -0.011 0.000 0.221 65 Y C 1.666 177.916 175.900 0.582 0.000 1.247 65 Y CA 0.303 58.547 58.100 0.241 0.000 1.671 65 Y CB -2.451 35.946 38.460 -0.106 0.000 1.521 65 Y HN 0.260 nan 8.280 nan 0.000 0.632 66 Q N 0.946 121.077 119.800 0.551 0.000 2.133 66 Q HA -0.216 4.117 4.340 -0.011 0.000 0.208 66 Q C 2.005 178.483 176.000 0.796 0.000 0.991 66 Q CA 2.020 58.246 55.803 0.705 0.000 0.867 66 Q CB -0.279 28.586 28.738 0.210 0.000 0.911 66 Q HN 0.771 nan 8.270 nan 0.000 0.417 67 D N -0.779 120.035 120.400 0.690 0.000 2.378 67 D HA -0.183 4.450 4.640 -0.011 0.000 0.222 67 D C 0.685 177.420 176.300 0.725 0.000 0.980 67 D CA 0.847 55.202 54.000 0.592 0.000 0.907 67 D CB -0.359 40.765 40.800 0.540 0.000 0.899 67 D HN 0.525 nan 8.370 nan 0.000 0.527 68 H N -1.182 118.313 119.070 0.708 0.000 2.533 68 H HA 0.151 4.700 4.556 -0.011 0.000 0.271 68 H C -0.188 175.267 175.328 0.212 0.000 1.000 68 H CA -0.087 56.258 56.048 0.496 0.000 1.149 68 H CB 0.188 30.172 29.762 0.369 0.000 1.375 68 H HN 0.081 nan 8.280 nan 0.000 0.582 69 F N -0.074 120.079 119.950 0.337 0.000 2.556 69 F HA 0.355 4.875 4.527 -0.012 0.000 0.327 69 F C -0.699 175.196 175.800 0.159 0.000 1.059 69 F CA -1.044 56.983 58.000 0.046 0.000 0.953 69 F CB 1.650 40.240 39.000 -0.684 0.000 1.227 69 F HN -0.002 nan 8.300 nan 0.000 0.478 70 W N 2.679 123.975 121.300 -0.007 0.000 4.357 70 W HA 0.216 4.870 4.660 -0.011 0.000 0.273 70 W C -2.130 174.353 176.519 -0.059 0.000 1.282 70 W CA -1.020 56.309 57.345 -0.026 0.000 1.334 70 W CB 0.674 30.132 29.460 -0.002 0.000 1.166 70 W HN 0.408 nan 8.180 nan 0.000 0.494 71 D N 7.894 128.005 120.400 -0.482 0.000 2.280 71 D HA 0.320 4.953 4.640 -0.011 0.000 0.243 71 D C -1.088 174.588 176.300 -1.040 0.000 1.129 71 D CA -1.984 51.684 54.000 -0.552 0.000 0.848 71 D CB 2.412 43.012 40.800 -0.334 0.000 1.107 71 D HN 0.201 nan 8.370 nan 0.000 0.471 72 P HA -0.082 nan 4.420 nan 0.000 0.223 72 P C 0.439 177.389 177.300 -0.582 0.000 1.151 72 P CA 0.708 63.103 63.100 -1.176 0.000 0.787 72 P CB 0.762 32.026 31.700 -0.726 0.000 0.788 73 D N -0.281 119.874 120.400 -0.407 0.000 2.149 73 D HA -0.060 4.573 4.640 -0.011 0.000 0.206 73 D C 2.013 178.193 176.300 -0.200 0.000 0.967 73 D CA 2.000 55.856 54.000 -0.241 0.000 0.848 73 D CB -0.592 40.100 40.800 -0.180 0.000 0.998 73 D HN 0.286 nan 8.370 nan 0.000 0.474 74 T N -2.271 112.149 114.554 -0.225 0.000 3.057 74 T HA 0.018 4.362 4.350 -0.011 0.000 0.254 74 T C 0.491 175.105 174.700 -0.143 0.000 1.094 74 T CA 0.547 62.550 62.100 -0.162 0.000 1.088 74 T CB 0.388 69.164 68.868 -0.154 0.000 0.934 74 T HN -0.160 nan 8.240 nan 0.000 0.497 75 D N 1.220 121.481 120.400 -0.231 0.000 3.068 75 D HA -0.120 4.513 4.640 -0.011 0.000 0.218 75 D C -0.638 175.722 176.300 0.100 0.000 1.145 75 D CA 0.781 54.744 54.000 -0.061 0.000 0.896 75 D CB -1.357 39.492 40.800 0.082 0.000 1.105 75 D HN 0.727 nan 8.370 nan 0.000 0.423 76 N N -0.108 118.580 118.700 -0.020 0.000 2.571 76 N HA 0.417 5.151 4.740 -0.011 0.000 0.273 76 N C -0.541 175.007 175.510 0.064 0.000 1.340 76 N CA -0.882 52.205 53.050 0.061 0.000 0.789 76 N CB 0.831 39.281 38.487 -0.061 0.000 1.514 76 N HN 0.085 nan 8.380 nan 0.000 0.499 77 N N -0.704 118.068 118.700 0.120 0.000 2.524 77 N HA 0.222 4.955 4.740 -0.011 0.000 0.283 77 N C -0.211 175.389 175.510 0.151 0.000 1.142 77 N CA -0.577 52.540 53.050 0.111 0.000 0.984 77 N CB -0.123 38.548 38.487 0.307 0.000 1.155 77 N HN 0.485 nan 8.380 nan 0.000 0.467 78 F N -0.053 119.848 119.950 -0.082 0.000 2.373 78 F HA -0.257 4.263 4.527 -0.012 0.000 0.150 78 F C 1.061 176.723 175.800 -0.231 0.000 1.113 78 F CA 0.416 58.313 58.000 -0.171 0.000 0.753 78 F CB -2.792 36.066 39.000 -0.236 0.000 0.571 78 F HN 0.626 nan 8.300 nan 0.000 0.805 79 S N -1.817 113.825 115.700 -0.098 0.000 1.794 79 S HA -0.353 4.110 4.470 -0.011 0.000 0.226 79 S C 0.601 174.867 174.600 -0.557 0.000 0.924 79 S CA 1.844 59.879 58.200 -0.274 0.000 1.546 79 S CB -0.834 62.227 63.200 -0.232 0.000 2.033 79 S HN 0.762 nan 8.310 nan 0.000 0.543 80 K N 0.528 120.587 120.400 -0.568 0.000 2.490 80 K HA 0.072 4.385 4.320 -0.011 0.000 0.202 80 K C -2.570 173.740 176.600 -0.484 0.000 1.696 80 K CA -0.114 55.691 56.287 -0.803 0.000 0.685 80 K CB 0.291 31.715 32.500 -1.794 0.000 1.365 80 K HN 0.162 nan 8.250 nan 0.000 0.383 81 D N 0.946 121.232 120.400 -0.189 0.000 2.460 81 D HA 0.294 4.927 4.640 -0.011 0.000 0.232 81 D C 0.139 176.307 176.300 -0.220 0.000 1.079 81 D CA -0.074 53.763 54.000 -0.272 0.000 0.864 81 D CB 1.298 41.744 40.800 -0.590 0.000 1.048 81 D HN 0.301 nan 8.370 nan 0.000 0.523 82 N N 0.011 118.626 118.700 -0.143 0.000 2.493 82 N HA -0.107 4.626 4.740 -0.011 0.000 0.313 82 N C -1.087 174.437 175.510 0.024 0.000 0.648 82 N CA 0.155 53.149 53.050 -0.094 0.000 0.686 82 N CB 0.492 38.973 38.487 -0.009 0.000 2.364 82 N HN 0.097 nan 8.380 nan 0.000 1.326 83 S N 0.778 116.490 115.700 0.019 0.000 3.961 83 S HA 0.032 4.496 4.470 -0.011 0.000 0.497 83 S C -1.271 173.094 174.600 -0.391 0.000 0.687 83 S CA -0.023 58.167 58.200 -0.017 0.000 1.085 83 S CB -1.712 61.434 63.200 -0.091 0.000 0.610 83 S HN 0.445 nan 8.310 nan 0.000 0.727 84 W N 0.799 121.854 121.300 -0.409 0.000 2.636 84 W HA -0.018 4.635 4.660 -0.011 0.000 0.292 84 W C -0.652 175.591 176.519 -0.461 0.000 0.759 84 W CA 0.153 57.333 57.345 -0.274 0.000 0.810 84 W CB -1.647 27.724 29.460 -0.147 0.000 1.002 84 W HN 0.502 nan 8.180 nan 0.000 0.484 85 Y N 2.955 123.380 120.300 0.208 0.000 2.373 85 Y HA 0.532 5.076 4.550 -0.011 0.000 0.336 85 Y C 0.102 176.039 175.900 0.061 0.000 0.979 85 Y CA -1.483 56.708 58.100 0.152 0.000 1.080 85 Y CB 1.260 39.794 38.460 0.123 0.000 1.190 85 Y HN 0.377 nan 8.280 nan 0.000 0.446 86 L N 2.630 124.027 121.223 0.290 0.000 2.375 86 L HA 0.795 5.128 4.340 -0.011 0.000 0.268 86 L C 0.477 177.542 176.870 0.325 0.000 1.058 86 L CA -0.216 54.759 54.840 0.225 0.000 0.803 86 L CB 1.217 43.378 42.059 0.170 0.000 1.212 86 L HN 0.848 nan 8.230 nan 0.000 0.451 87 A N 3.986 126.961 122.820 0.258 0.000 2.610 87 A HA -0.194 4.119 4.320 -0.011 0.000 0.299 87 A C 0.079 177.965 177.584 0.503 0.000 1.487 87 A CA 2.209 54.438 52.037 0.320 0.000 0.743 87 A CB -2.433 16.728 19.000 0.269 0.000 1.070 87 A HN 2.000 nan 8.150 nan 0.000 0.439 88 Y N -4.717 115.770 120.300 0.311 0.000 2.842 88 Y HA 0.031 4.575 4.550 -0.011 0.000 0.340 88 Y C 1.306 177.407 175.900 0.335 0.000 0.879 88 Y CA 1.008 59.339 58.100 0.384 0.000 0.863 88 Y CB -1.072 37.573 38.460 0.308 0.000 1.355 88 Y HN 0.980 nan 8.280 nan 0.000 0.530 89 S N 2.931 118.051 115.700 -0.965 0.000 2.272 89 S HA 0.367 4.831 4.470 -0.011 0.000 0.161 89 S C 0.618 175.017 174.600 -0.335 0.000 1.293 89 S CA 1.014 58.753 58.200 -0.768 0.000 2.027 89 S CB 0.001 62.580 63.200 -1.035 0.000 0.565 89 S HN 0.751 nan 8.310 nan 0.000 0.364 90 I N 0.557 120.978 120.570 -0.248 0.000 5.918 90 I HA -0.059 4.104 4.170 -0.011 0.000 0.126 90 I C -3.020 173.013 176.117 -0.140 0.000 1.819 90 I CA -0.608 60.595 61.300 -0.162 0.000 2.037 90 I CB -1.601 36.279 38.000 -0.199 0.000 3.410 90 I HN 0.330 nan 8.210 nan 0.000 0.169 91 P HA 0.037 nan 4.420 nan 0.000 0.264 91 P C -0.344 176.925 177.300 -0.052 0.000 1.179 91 P CA 0.474 63.556 63.100 -0.031 0.000 0.763 91 P CB 0.494 32.218 31.700 0.039 0.000 0.806 92 D N 0.960 121.330 120.400 -0.050 0.000 2.225 92 D HA 0.338 4.971 4.640 -0.011 0.000 0.249 92 D C 0.397 176.716 176.300 0.032 0.000 1.052 92 D CA 0.184 54.160 54.000 -0.040 0.000 0.909 92 D CB 0.976 41.770 40.800 -0.009 0.000 1.186 92 D HN 0.332 nan 8.370 nan 0.000 0.431 93 T N -3.164 111.381 114.554 -0.014 0.000 2.901 93 T HA 0.502 4.845 4.350 -0.011 0.000 0.293 93 T C 1.345 176.009 174.700 -0.061 0.000 1.084 93 T CA -0.693 61.443 62.100 0.059 0.000 1.008 93 T CB 1.580 70.501 68.868 0.088 0.000 1.170 93 T HN 0.237 nan 8.240 nan 0.000 0.509 94 G N 0.119 108.962 108.800 0.071 0.000 2.503 94 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.221 94 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.221 94 G C 1.219 175.978 174.900 -0.235 0.000 1.131 94 G CA 0.988 46.122 45.100 0.056 0.000 0.756 94 G HN 0.836 nan 8.290 nan 0.000 0.572 95 E N 1.294 121.140 120.200 -0.591 0.000 2.051 95 E HA -0.159 4.185 4.350 -0.011 0.000 0.192 95 E C 2.914 179.222 176.600 -0.488 0.000 0.991 95 E CA 1.658 57.555 56.400 -0.838 0.000 0.799 95 E CB -0.390 28.166 29.700 -1.908 0.000 0.748 95 E HN 0.514 nan 8.360 nan 0.000 0.449 96 S N 0.437 115.888 115.700 -0.415 0.000 2.383 96 S HA -0.136 4.328 4.470 -0.011 0.000 0.227 96 S C 1.896 176.302 174.600 -0.323 0.000 1.026 96 S CA 0.743 58.763 58.200 -0.301 0.000 0.981 96 S CB -0.248 62.805 63.200 -0.245 0.000 0.818 96 S HN 0.180 nan 8.310 nan 0.000 0.472 97 Q N 1.115 120.668 119.800 -0.412 0.000 2.170 97 Q HA 0.068 4.401 4.340 -0.011 0.000 0.203 97 Q C 2.301 178.112 176.000 -0.315 0.000 0.976 97 Q CA 1.146 56.626 55.803 -0.538 0.000 0.858 97 Q CB -0.551 27.519 28.738 -1.113 0.000 0.907 97 Q HN 0.658 nan 8.270 nan 0.000 0.433 98 I N 0.246 120.687 120.570 -0.215 0.000 2.226 98 I HA -0.284 3.879 4.170 -0.011 0.000 0.245 98 I C 2.530 178.628 176.117 -0.031 0.000 1.100 98 I CA 1.151 62.405 61.300 -0.076 0.000 1.374 98 I CB -0.220 37.725 38.000 -0.093 0.000 1.057 98 I HN 0.141 nan 8.210 nan 0.000 0.413 99 R N 0.612 121.080 120.500 -0.054 0.000 2.075 99 R HA -0.177 4.156 4.340 -0.011 0.000 0.232 99 R C 2.363 178.594 176.300 -0.116 0.000 1.126 99 R CA 1.269 57.392 56.100 0.039 0.000 0.963 99 R CB -0.235 30.076 30.300 0.017 0.000 0.858 99 R HN 0.293 nan 8.270 nan 0.000 0.435 100 K N 0.229 120.457 120.400 -0.286 0.000 1.985 100 K HA -0.150 4.163 4.320 -0.011 0.000 0.210 100 K C 1.735 177.998 176.600 -0.562 0.000 1.047 100 K CA 1.582 57.571 56.287 -0.497 0.000 0.932 100 K CB -0.112 31.949 32.500 -0.731 0.000 0.716 100 K HN 0.001 nan 8.250 nan 0.000 0.439 101 F N 1.196 120.948 119.950 -0.330 0.000 2.293 101 F HA -0.079 4.441 4.527 -0.011 0.000 0.300 101 F C 2.540 178.212 175.800 -0.214 0.000 1.086 101 F CA 0.828 58.632 58.000 -0.328 0.000 1.375 101 F CB -0.274 38.604 39.000 -0.203 0.000 1.045 101 F HN 0.052 nan 8.300 nan 0.000 0.516 102 S N -0.081 115.610 115.700 -0.014 0.000 2.368 102 S HA -0.129 4.334 4.470 -0.011 0.000 0.224 102 S C 2.420 176.963 174.600 -0.095 0.000 1.029 102 S CA 0.978 59.153 58.200 -0.042 0.000 0.988 102 S CB -0.626 62.535 63.200 -0.064 0.000 0.838 102 S HN 0.355 nan 8.310 nan 0.000 0.462 103 A N 1.493 124.215 122.820 -0.163 0.000 1.902 103 A HA -0.003 4.310 4.320 -0.011 0.000 0.217 103 A C 2.088 179.641 177.584 -0.052 0.000 1.181 103 A CA 1.122 53.075 52.037 -0.140 0.000 0.623 103 A CB -0.716 18.181 19.000 -0.171 0.000 0.818 103 A HN 0.453 nan 8.150 nan 0.000 0.443 104 L N -0.879 120.251 121.223 -0.155 0.000 2.093 104 L HA -0.172 4.161 4.340 -0.011 0.000 0.208 104 L C 3.078 180.098 176.870 0.250 0.000 1.085 104 L CA 0.989 55.751 54.840 -0.131 0.000 0.755 104 L CB -0.562 41.024 42.059 -0.789 0.000 0.904 104 L HN 0.432 nan 8.230 nan 0.000 0.435 105 A N 0.186 123.174 122.820 0.280 0.000 1.902 105 A HA -0.186 4.127 4.320 -0.011 0.000 0.217 105 A C 2.406 180.332 177.584 0.570 0.000 1.181 105 A CA 1.392 53.713 52.037 0.474 0.000 0.623 105 A CB -0.420 18.741 19.000 0.270 0.000 0.818 105 A HN 0.314 nan 8.150 nan 0.000 0.443 106 R N -2.315 118.437 120.500 0.420 0.000 2.092 106 R HA -0.108 4.225 4.340 -0.011 0.000 0.231 106 R C 2.143 178.605 176.300 0.271 0.000 1.119 106 R CA 1.494 57.754 56.100 0.267 0.000 0.970 106 R CB -0.484 29.839 30.300 0.037 0.000 0.864 106 R HN 0.690 nan 8.270 nan 0.000 0.440 107 Y N 2.247 122.642 120.300 0.157 0.000 2.114 107 Y HA -0.212 4.331 4.550 -0.011 0.000 0.284 107 Y C 2.158 178.164 175.900 0.177 0.000 1.143 107 Y CA 1.566 59.744 58.100 0.131 0.000 1.135 107 Y CB -0.001 38.513 38.460 0.091 0.000 0.980 107 Y HN -0.061 nan 8.280 nan 0.000 0.499 108 E N -0.518 119.802 120.200 0.200 0.000 2.110 108 E HA -0.263 4.080 4.350 -0.011 0.000 0.193 108 E C 2.114 178.734 176.600 0.033 0.000 0.988 108 E CA 1.113 57.559 56.400 0.077 0.000 0.804 108 E CB -0.926 28.928 29.700 0.256 0.000 0.745 108 E HN 0.691 nan 8.360 nan 0.000 0.458 109 W N 2.227 123.565 121.300 0.063 0.000 2.381 109 W HA -0.163 4.490 4.660 -0.011 0.000 0.301 109 W C 1.919 178.424 176.519 -0.024 0.000 1.205 109 W CA 1.405 58.811 57.345 0.102 0.000 1.285 109 W CB -0.105 29.503 29.460 0.248 0.000 1.133 109 W HN 0.114 nan 8.180 nan 0.000 0.521 110 Q N 1.600 121.527 119.800 0.211 0.000 2.291 110 Q HA -0.210 4.123 4.340 -0.011 0.000 0.206 110 Q C 1.490 177.433 176.000 -0.095 0.000 0.976 110 Q CA 1.590 57.435 55.803 0.070 0.000 0.875 110 Q CB -0.266 28.485 28.738 0.022 0.000 0.927 110 Q HN 0.526 nan 8.270 nan 0.000 0.450 111 R N -1.755 118.612 120.500 -0.221 0.000 2.609 111 R HA 0.345 4.679 4.340 -0.011 0.000 0.326 111 R C 0.915 177.001 176.300 -0.356 0.000 1.090 111 R CA 0.439 56.380 56.100 -0.265 0.000 1.072 111 R CB -0.183 29.933 30.300 -0.305 0.000 1.330 111 R HN 0.121 nan 8.270 nan 0.000 0.572 112 G N 1.698 110.175 108.800 -0.539 0.000 2.175 112 G HA2 -0.370 3.583 3.960 -0.011 0.000 0.265 112 G HA3 -0.370 3.583 3.960 -0.011 0.000 0.265 112 G C -0.094 174.113 174.900 -1.154 0.000 0.979 112 G CA 0.492 44.988 45.100 -1.007 0.000 0.663 112 G HN 0.506 nan 8.290 nan 0.000 0.533 113 N N 0.496 118.756 118.700 -0.734 0.000 3.298 113 N HA 0.336 5.070 4.740 -0.011 0.000 0.292 113 N C 1.334 176.585 175.510 -0.431 0.000 1.271 113 N CA -0.693 52.072 53.050 -0.474 0.000 1.184 113 N CB -0.302 38.043 38.487 -0.237 0.000 1.452 113 N HN 0.307 nan 8.380 nan 0.000 0.534 114 Y N 0.722 120.839 120.300 -0.305 0.000 2.207 114 Y HA -0.199 4.345 4.550 -0.011 0.000 0.287 114 Y C 2.286 178.118 175.900 -0.114 0.000 1.156 114 Y CA 1.090 58.971 58.100 -0.365 0.000 1.182 114 Y CB -0.267 37.889 38.460 -0.506 0.000 0.979 114 Y HN 0.371 nan 8.280 nan 0.000 0.521 115 K N 0.086 120.495 120.400 0.015 0.000 2.009 115 K HA -0.297 4.017 4.320 -0.011 0.000 0.210 115 K C 2.241 178.838 176.600 -0.005 0.000 1.049 115 K CA 1.887 58.182 56.287 0.014 0.000 0.929 115 K CB -0.134 32.343 32.500 -0.038 0.000 0.714 115 K HN 0.174 nan 8.250 nan 0.000 0.440 116 Q N 0.302 120.058 119.800 -0.074 0.000 2.123 116 Q HA 0.009 4.343 4.340 -0.011 0.000 0.199 116 Q C 1.718 177.669 176.000 -0.082 0.000 0.966 116 Q CA 1.709 57.408 55.803 -0.172 0.000 0.845 116 Q CB -0.279 28.340 28.738 -0.197 0.000 0.907 116 Q HN 0.422 nan 8.270 nan 0.000 0.439 117 A N -0.668 122.229 122.820 0.128 0.000 1.865 117 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 117 A C 2.278 180.062 177.584 0.333 0.000 1.191 117 A CA 2.167 54.429 52.037 0.376 0.000 0.623 117 A CB -1.148 18.230 19.000 0.630 0.000 0.826 117 A HN 0.483 nan 8.150 nan 0.000 0.444 118 T N -1.006 113.729 114.554 0.301 0.000 2.867 118 T HA -0.102 4.241 4.350 -0.011 0.000 0.268 118 T C 1.588 176.340 174.700 0.087 0.000 1.057 118 T CA 1.403 63.620 62.100 0.195 0.000 1.136 118 T CB -0.370 68.635 68.868 0.228 0.000 0.874 118 T HN 0.439 nan 8.240 nan 0.000 0.466 119 F N 0.968 120.883 119.950 -0.059 0.000 2.102 119 F HA -0.117 4.404 4.527 -0.011 0.000 0.298 119 F C 2.022 177.779 175.800 -0.071 0.000 1.105 119 F CA 1.093 59.014 58.000 -0.131 0.000 1.239 119 F CB -0.377 38.474 39.000 -0.248 0.000 0.991 119 F HN 0.078 nan 8.300 nan 0.000 0.474 120 Y N -0.143 120.211 120.300 0.090 0.000 2.181 120 Y HA -0.212 4.332 4.550 -0.011 0.000 0.288 120 Y C 2.316 178.137 175.900 -0.131 0.000 1.146 120 Y CA 1.264 59.367 58.100 0.004 0.000 1.164 120 Y CB -1.380 37.199 38.460 0.198 0.000 0.982 120 Y HN 0.153 nan 8.280 nan 0.000 0.515 121 L N 0.060 121.292 121.223 0.015 0.000 2.042 121 L HA -0.085 4.248 4.340 -0.011 0.000 0.210 121 L C 2.411 179.179 176.870 -0.170 0.000 1.076 121 L CA 2.184 56.914 54.840 -0.183 0.000 0.749 121 L CB -1.256 40.544 42.059 -0.431 0.000 0.893 121 L HN 0.196 nan 8.230 nan 0.000 0.432 122 G N -1.149 107.532 108.800 -0.197 0.000 2.446 122 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.217 122 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.217 122 G C 1.433 176.169 174.900 -0.274 0.000 1.168 122 G CA 0.821 45.779 45.100 -0.237 0.000 0.771 122 G HN 0.549 nan 8.290 nan 0.000 0.551 123 E N 0.601 120.547 120.200 -0.424 0.000 2.077 123 E HA -0.059 4.284 4.350 -0.011 0.000 0.193 123 E C 2.950 179.461 176.600 -0.148 0.000 0.989 123 E CA 0.717 56.828 56.400 -0.482 0.000 0.800 123 E CB -0.207 28.867 29.700 -1.043 0.000 0.746 123 E HN 0.415 nan 8.360 nan 0.000 0.452 124 A N 1.374 124.152 122.820 -0.071 0.000 1.908 124 A HA -0.186 4.127 4.320 -0.011 0.000 0.218 124 A C 2.135 179.757 177.584 0.063 0.000 1.181 124 A CA 1.337 53.422 52.037 0.079 0.000 0.627 124 A CB -0.288 18.714 19.000 0.003 0.000 0.818 124 A HN 0.121 nan 8.150 nan 0.000 0.445 125 M N -1.320 118.287 119.600 0.011 0.000 2.394 125 M HA -0.057 4.416 4.480 -0.011 0.000 0.264 125 M C 1.852 178.245 176.300 0.155 0.000 1.073 125 M CA 1.621 56.978 55.300 0.096 0.000 1.111 125 M CB -1.524 31.117 32.600 0.067 0.000 1.401 125 M HN 0.765 nan 8.290 nan 0.000 0.448 126 H N -0.142 118.891 119.070 -0.062 0.000 2.321 126 H HA -0.175 4.374 4.556 -0.011 0.000 0.300 126 H C 1.665 176.880 175.328 -0.189 0.000 1.087 126 H CA 2.185 58.087 56.048 -0.244 0.000 1.319 126 H CB -0.119 29.293 29.762 -0.584 0.000 1.379 126 H HN 0.269 nan 8.280 nan 0.000 0.501 127 Y N -1.091 119.197 120.300 -0.019 0.000 2.242 127 Y HA -0.161 4.382 4.550 -0.011 0.000 0.291 127 Y C 2.331 178.184 175.900 -0.078 0.000 1.137 127 Y CA 1.343 59.393 58.100 -0.084 0.000 1.181 127 Y CB -0.540 37.895 38.460 -0.042 0.000 0.989 127 Y HN 0.313 nan 8.280 nan 0.000 0.527 128 F N 0.332 120.310 119.950 0.046 0.000 2.113 128 F HA -0.030 4.491 4.527 -0.010 0.000 0.297 128 F C 2.339 178.156 175.800 0.030 0.000 1.103 128 F CA 1.538 59.559 58.000 0.035 0.000 1.248 128 F CB -0.912 38.106 39.000 0.032 0.000 0.999 128 F HN -0.029 nan 8.300 nan 0.000 0.475 129 G N 0.001 108.708 108.800 -0.156 0.000 2.469 129 G HA2 -0.327 3.626 3.960 -0.011 0.000 0.219 129 G HA3 -0.327 3.626 3.960 -0.011 0.000 0.219 129 G C 1.381 176.173 174.900 -0.180 0.000 1.150 129 G CA 1.230 46.264 45.100 -0.110 0.000 0.763 129 G HN 0.360 nan 8.290 nan 0.000 0.561 130 D N 0.560 120.737 120.400 -0.372 0.000 2.097 130 D HA -0.121 4.512 4.640 -0.011 0.000 0.195 130 D C 2.615 178.538 176.300 -0.627 0.000 0.989 130 D CA 1.078 54.623 54.000 -0.759 0.000 0.827 130 D CB -0.323 39.961 40.800 -0.861 0.000 0.966 130 D HN 0.559 nan 8.370 nan 0.000 0.456 131 I N -2.096 118.259 120.570 -0.358 0.000 3.176 131 I HA -0.033 4.130 4.170 -0.011 0.000 0.275 131 I C 1.079 177.055 176.117 -0.234 0.000 1.298 131 I CA 1.109 62.302 61.300 -0.179 0.000 1.445 131 I CB -0.010 38.039 38.000 0.082 0.000 1.075 131 I HN -0.250 nan 8.210 nan 0.000 0.482 132 D N 2.280 122.458 120.400 -0.369 0.000 2.342 132 D HA 0.054 4.687 4.640 -0.011 0.000 0.221 132 D C 0.790 177.024 176.300 -0.110 0.000 1.101 132 D CA 0.297 54.152 54.000 -0.241 0.000 0.837 132 D CB 0.309 40.874 40.800 -0.392 0.000 0.938 132 D HN 0.500 nan 8.370 nan 0.000 0.508 133 T N -2.896 111.422 114.554 -0.394 0.000 2.824 133 T HA 0.351 4.695 4.350 -0.011 0.000 0.277 133 T C -1.919 172.548 174.700 -0.387 0.000 0.975 133 T CA -1.285 60.422 62.100 -0.656 0.000 0.966 133 T CB 1.849 70.099 68.868 -1.030 0.000 1.054 133 T HN -0.278 nan 8.240 nan 0.000 0.533 134 P HA 0.119 nan 4.420 nan 0.000 0.220 134 P C 0.845 177.831 177.300 -0.525 0.000 1.154 134 P CA 0.640 63.484 63.100 -0.426 0.000 0.830 134 P CB -0.082 31.255 31.700 -0.605 0.000 0.803 135 Y N -1.375 118.552 120.300 -0.623 0.000 2.220 135 Y HA -0.135 4.408 4.550 -0.012 0.000 0.291 135 Y C 2.733 178.322 175.900 -0.518 0.000 1.129 135 Y CA 1.262 58.931 58.100 -0.719 0.000 1.161 135 Y CB -1.271 36.613 38.460 -0.960 0.000 0.997 135 Y HN 0.146 nan 8.280 nan 0.000 0.522 136 H N -0.278 118.548 119.070 -0.408 0.000 2.293 136 H HA -0.089 4.460 4.556 -0.011 0.000 0.300 136 H C -0.644 174.508 175.328 -0.293 0.000 1.082 136 H CA 2.039 57.798 56.048 -0.482 0.000 1.308 136 H CB -1.447 27.896 29.762 -0.698 0.000 1.375 136 H HN 0.255 nan 8.280 nan 0.000 0.495 137 P HA 0.001 nan 4.420 nan 0.000 0.233 137 P C 0.862 178.028 177.300 -0.223 0.000 1.167 137 P CA 1.077 64.076 63.100 -0.168 0.000 0.770 137 P CB 0.063 31.675 31.700 -0.147 0.000 0.837 138 A N -0.381 122.250 122.820 -0.314 0.000 2.251 138 A HA 0.089 4.403 4.320 -0.011 0.000 0.209 138 A C 0.875 178.282 177.584 -0.296 0.000 1.187 138 A CA 0.063 51.879 52.037 -0.369 0.000 0.823 138 A CB -0.896 17.608 19.000 -0.826 0.000 0.846 138 A HN 0.048 nan 8.150 nan 0.000 0.486 139 N N -1.118 117.457 118.700 -0.209 0.000 2.747 139 N HA -0.128 4.605 4.740 -0.011 0.000 0.249 139 N C -0.533 174.908 175.510 -0.114 0.000 1.107 139 N CA 1.005 53.964 53.050 -0.152 0.000 0.707 139 N CB -1.509 36.876 38.487 -0.171 0.000 1.054 139 N HN 0.213 nan 8.380 nan 0.000 0.555 140 V N 1.598 121.439 119.914 -0.122 0.000 2.320 140 V HA 0.210 4.323 4.120 -0.011 0.000 0.265 140 V C 1.340 177.595 176.094 0.269 0.000 1.048 140 V CA -0.175 62.109 62.300 -0.028 0.000 0.865 140 V CB 1.044 32.679 31.823 -0.313 0.000 1.043 140 V HN 0.370 nan 8.190 nan 0.000 0.474 141 T N 2.683 117.328 114.554 0.152 0.000 2.732 141 T HA 0.423 4.766 4.350 -0.011 0.000 0.287 141 T C 1.441 176.148 174.700 0.012 0.000 0.993 141 T CA 0.169 62.309 62.100 0.067 0.000 0.966 141 T CB 1.316 70.154 68.868 -0.049 0.000 1.047 141 T HN 0.612 nan 8.240 nan 0.000 0.527 142 A N 0.010 122.685 122.820 -0.242 0.000 2.066 142 A HA 0.154 4.467 4.320 -0.011 0.000 0.218 142 A C 2.308 179.864 177.584 -0.047 0.000 1.157 142 A CA 1.053 52.963 52.037 -0.211 0.000 0.670 142 A CB -0.957 17.887 19.000 -0.262 0.000 0.804 142 A HN 0.693 nan 8.150 nan 0.000 0.453 143 V N 0.354 120.243 119.914 -0.041 0.000 2.488 143 V HA -0.154 3.960 4.120 -0.011 0.000 0.246 143 V C 1.855 177.962 176.094 0.022 0.000 1.046 143 V CA 1.927 64.218 62.300 -0.015 0.000 1.053 143 V CB -0.622 31.175 31.823 -0.042 0.000 0.679 143 V HN 0.455 nan 8.190 nan 0.000 0.458 144 D N -0.129 120.295 120.400 0.040 0.000 2.224 144 D HA 0.023 4.657 4.640 -0.011 0.000 0.205 144 D C 1.103 177.477 176.300 0.123 0.000 0.965 144 D CA 1.118 55.163 54.000 0.075 0.000 0.852 144 D CB 0.285 41.132 40.800 0.078 0.000 0.947 144 D HN 0.457 nan 8.370 nan 0.000 0.494 145 S N -1.761 114.034 115.700 0.158 0.000 2.535 145 S HA 0.533 4.997 4.470 -0.011 0.000 0.272 145 S C 0.071 174.785 174.600 0.190 0.000 1.149 145 S CA -0.193 58.135 58.200 0.213 0.000 0.888 145 S CB 1.717 65.125 63.200 0.345 0.000 1.110 145 S HN -0.035 nan 8.310 nan 0.000 0.463 146 A N 3.101 126.034 122.820 0.189 0.000 2.067 146 A HA 0.264 4.577 4.320 -0.011 0.000 0.217 146 A C 1.931 179.646 177.584 0.218 0.000 1.156 146 A CA 1.466 53.608 52.037 0.174 0.000 0.683 146 A CB -1.060 18.043 19.000 0.171 0.000 0.808 146 A HN 1.208 nan 8.150 nan 0.000 0.455 147 G N -1.381 107.593 108.800 0.290 0.000 2.471 147 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.219 147 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.219 147 G C 1.285 176.098 174.900 -0.146 0.000 1.125 147 G CA 1.137 46.444 45.100 0.345 0.000 0.775 147 G HN 0.787 nan 8.290 nan 0.000 0.548 148 H N -0.261 118.510 119.070 -0.500 0.000 2.267 148 H HA -0.088 4.460 4.556 -0.012 0.000 0.297 148 H C 2.619 177.686 175.328 -0.434 0.000 1.080 148 H CA 1.852 57.316 56.048 -0.972 0.000 1.278 148 H CB 0.090 29.564 29.762 -0.481 0.000 1.365 148 H HN 0.124 nan 8.280 nan 0.000 0.489 149 V N 0.889 120.854 119.914 0.085 0.000 2.358 149 V HA -0.208 3.905 4.120 -0.011 0.000 0.246 149 V C 2.232 178.401 176.094 0.124 0.000 1.047 149 V CA 1.978 64.339 62.300 0.101 0.000 1.035 149 V CB -0.387 31.480 31.823 0.074 0.000 0.658 149 V HN 0.412 nan 8.190 nan 0.000 0.452 150 K N -0.638 119.871 120.400 0.181 0.000 2.103 150 K HA -0.223 4.090 4.320 -0.011 0.000 0.207 150 K C 2.088 178.902 176.600 0.357 0.000 1.048 150 K CA 1.973 58.456 56.287 0.327 0.000 0.930 150 K CB -0.357 32.437 32.500 0.490 0.000 0.716 150 K HN 0.457 nan 8.250 nan 0.000 0.444 151 F N 2.422 122.343 119.950 -0.049 0.000 2.146 151 F HA -0.125 4.394 4.527 -0.013 0.000 0.298 151 F C 1.858 177.674 175.800 0.028 0.000 1.096 151 F CA 1.433 59.273 58.000 -0.266 0.000 1.275 151 F CB 0.049 38.615 39.000 -0.723 0.000 1.008 151 F HN 0.004 nan 8.300 nan 0.000 0.480 152 E N -0.788 119.399 120.200 -0.022 0.000 2.204 152 E HA -0.155 4.189 4.350 -0.011 0.000 0.194 152 E C 2.002 178.633 176.600 0.051 0.000 0.989 152 E CA 1.553 57.959 56.400 0.009 0.000 0.824 152 E CB -0.236 29.498 29.700 0.057 0.000 0.756 152 E HN 0.380 nan 8.360 nan 0.000 0.477 153 T N 0.711 115.325 114.554 0.100 0.000 2.896 153 T HA -0.095 4.249 4.350 -0.011 0.000 0.263 153 T C 1.407 176.190 174.700 0.138 0.000 1.050 153 T CA 0.517 62.692 62.100 0.124 0.000 1.140 153 T CB -0.257 68.705 68.868 0.156 0.000 0.877 153 T HN 0.167 nan 8.240 nan 0.000 0.457 154 F N 2.526 122.500 119.950 0.039 0.000 2.095 154 F HA -0.062 4.459 4.527 -0.011 0.000 0.298 154 F C 2.406 178.206 175.800 0.000 0.000 1.104 154 F CA 1.155 59.202 58.000 0.078 0.000 1.232 154 F CB -0.632 38.477 39.000 0.182 0.000 0.987 154 F HN 0.139 nan 8.300 nan 0.000 0.475 155 A N -0.075 122.688 122.820 -0.095 0.000 1.877 155 A HA -0.226 4.087 4.320 -0.011 0.000 0.216 155 A C 2.075 179.624 177.584 -0.058 0.000 1.186 155 A CA 1.805 53.783 52.037 -0.098 0.000 0.620 155 A CB -1.076 17.907 19.000 -0.028 0.000 0.822 155 A HN 0.483 nan 8.150 nan 0.000 0.443 156 E N 0.572 120.760 120.200 -0.021 0.000 2.070 156 E HA -0.225 4.118 4.350 -0.011 0.000 0.197 156 E C 1.795 178.366 176.600 -0.049 0.000 1.004 156 E CA 2.110 58.501 56.400 -0.015 0.000 0.805 156 E CB -0.388 29.331 29.700 0.031 0.000 0.744 156 E HN 0.729 nan 8.360 nan 0.000 0.451 157 E N -0.504 119.654 120.200 -0.070 0.000 2.204 157 E HA -0.092 4.252 4.350 -0.011 0.000 0.194 157 E C 1.789 178.296 176.600 -0.155 0.000 0.989 157 E CA 0.871 57.215 56.400 -0.094 0.000 0.824 157 E CB -0.012 29.634 29.700 -0.090 0.000 0.756 157 E HN 0.196 nan 8.360 nan 0.000 0.477 158 R N 0.693 121.064 120.500 -0.216 0.000 2.397 158 R HA 0.082 4.415 4.340 -0.011 0.000 0.241 158 R C 1.822 177.958 176.300 -0.273 0.000 0.914 158 R CA 0.016 55.933 56.100 -0.305 0.000 1.071 158 R CB 0.198 30.229 30.300 -0.449 0.000 1.116 158 R HN 0.092 nan 8.270 nan 0.000 0.524 159 K N 1.164 121.500 120.400 -0.107 0.000 2.144 159 K HA -0.212 4.101 4.320 -0.011 0.000 0.209 159 K C 1.143 177.680 176.600 -0.105 0.000 1.047 159 K CA 1.482 57.739 56.287 -0.050 0.000 0.927 159 K CB -0.070 32.379 32.500 -0.085 0.000 0.716 159 K HN 0.004 nan 8.250 nan 0.000 0.454 160 E N 1.407 121.520 120.200 -0.144 0.000 2.118 160 E HA -0.215 4.128 4.350 -0.011 0.000 0.195 160 E C 2.036 178.531 176.600 -0.174 0.000 0.992 160 E CA 1.839 58.158 56.400 -0.134 0.000 0.804 160 E CB -0.151 29.478 29.700 -0.117 0.000 0.741 160 E HN 0.797 nan 8.360 nan 0.000 0.458 161 Q N -0.923 118.687 119.800 -0.317 0.000 2.365 161 Q HA -0.034 4.300 4.340 -0.011 0.000 0.203 161 Q C 0.292 176.075 176.000 -0.363 0.000 0.929 161 Q CA 0.386 55.973 55.803 -0.359 0.000 0.948 161 Q CB 0.052 28.525 28.738 -0.441 0.000 1.043 161 Q HN 0.246 nan 8.270 nan 0.000 0.505 162 Y N 0.800 121.039 120.300 -0.101 0.000 2.557 162 Y HA 0.371 4.914 4.550 -0.012 0.000 0.247 162 Y C -0.086 175.744 175.900 -0.118 0.000 1.164 162 Y CA -0.937 57.097 58.100 -0.111 0.000 1.218 162 Y CB 0.643 39.014 38.460 -0.149 0.000 1.210 162 Y HN -0.046 nan 8.280 nan 0.000 0.529 163 K N 2.061 122.472 120.400 0.018 0.000 2.326 163 K HA 0.397 4.711 4.320 -0.011 0.000 0.275 163 K C -0.074 176.519 176.600 -0.011 0.000 1.018 163 K CA -0.137 56.140 56.287 -0.018 0.000 0.962 163 K CB 0.859 33.339 32.500 -0.033 0.000 0.953 163 K HN 0.227 nan 8.250 nan 0.000 0.475 164 I N -1.128 119.431 120.570 -0.019 0.000 2.846 164 I HA 0.366 4.530 4.170 -0.011 0.000 0.307 164 I C -0.252 175.860 176.117 -0.010 0.000 1.053 164 I CA -0.988 60.303 61.300 -0.015 0.000 1.050 164 I CB 2.038 40.023 38.000 -0.025 0.000 1.239 164 I HN 0.352 nan 8.210 nan 0.000 0.439 165 N N 1.004 119.702 118.700 -0.004 0.000 2.184 165 N HA 0.173 4.906 4.740 -0.011 0.000 0.206 165 N C -0.181 175.338 175.510 0.015 0.000 1.151 165 N CA 0.210 53.263 53.050 0.005 0.000 0.878 165 N CB 1.093 39.583 38.487 0.004 0.000 1.014 165 N HN 0.815 nan 8.380 nan 0.000 0.512 166 T N -1.377 113.182 114.554 0.009 0.000 2.830 166 T HA 0.202 4.545 4.350 -0.011 0.000 0.322 166 T C 0.462 175.153 174.700 -0.015 0.000 1.501 166 T CA -0.562 61.551 62.100 0.020 0.000 1.036 166 T CB 0.781 69.659 68.868 0.018 0.000 1.379 166 T HN -0.194 nan 8.240 nan 0.000 0.493 167 V N 0.851 120.750 119.914 -0.025 0.000 3.306 167 V HA 0.557 4.670 4.120 -0.011 0.000 0.264 167 V C 1.588 177.591 176.094 -0.151 0.000 1.149 167 V CA 1.537 63.732 62.300 -0.176 0.000 1.143 167 V CB -0.470 31.089 31.823 -0.439 0.000 0.767 167 V HN 1.881 nan 8.190 nan 0.000 0.476 168 G N -1.587 107.181 108.800 -0.053 0.000 2.184 168 G HA2 -0.177 3.777 3.960 -0.011 0.000 0.206 168 G HA3 -0.177 3.777 3.960 -0.011 0.000 0.206 168 G C -0.038 174.862 174.900 -0.000 0.000 0.995 168 G CA -0.099 44.980 45.100 -0.034 0.000 0.651 168 G HN 0.798 nan 8.290 nan 0.000 0.511 169 C N 0.241 119.569 119.300 0.046 0.000 3.239 169 C HA 0.697 5.150 4.460 -0.011 0.000 0.317 169 C C -0.097 174.999 174.990 0.176 0.000 1.310 169 C CA -1.334 57.741 59.018 0.096 0.000 1.371 169 C CB 2.030 29.833 27.740 0.106 0.000 1.714 169 C HN 0.351 nan 8.230 nan 0.000 0.473 170 K N 0.881 121.348 120.400 0.112 0.000 2.107 170 K HA 0.288 4.602 4.320 -0.011 0.000 0.251 170 K C 1.324 177.926 176.600 0.004 0.000 1.012 170 K CA 0.074 56.378 56.287 0.029 0.000 0.920 170 K CB 0.594 33.092 32.500 -0.004 0.000 1.033 170 K HN 0.941 nan 8.250 nan 0.000 0.478 171 T N -1.856 112.499 114.554 -0.332 0.000 2.929 171 T HA -0.148 4.195 4.350 -0.011 0.000 0.271 171 T C 1.101 175.728 174.700 -0.122 0.000 1.085 171 T CA 1.265 63.016 62.100 -0.580 0.000 1.125 171 T CB -0.248 68.159 68.868 -0.769 0.000 0.874 171 T HN 0.592 nan 8.240 nan 0.000 0.494 172 N N 1.222 119.909 118.700 -0.022 0.000 2.461 172 N HA 0.009 4.743 4.740 -0.011 0.000 0.188 172 N C 0.247 175.792 175.510 0.058 0.000 1.134 172 N CA 0.010 53.080 53.050 0.033 0.000 0.878 172 N CB 0.084 38.587 38.487 0.027 0.000 0.972 172 N HN 0.586 nan 8.380 nan 0.000 0.456 173 E N 0.383 120.640 120.200 0.096 0.000 2.267 173 E HA 0.073 4.416 4.350 -0.011 0.000 0.258 173 E C -0.170 176.512 176.600 0.137 0.000 1.074 173 E CA -0.750 55.717 56.400 0.112 0.000 0.915 173 E CB 1.035 30.806 29.700 0.119 0.000 1.186 173 E HN -0.121 nan 8.360 nan 0.000 0.439 174 D N 0.372 120.839 120.400 0.111 0.000 2.204 174 D HA -0.277 4.356 4.640 -0.011 0.000 0.189 174 D C 1.426 177.798 176.300 0.120 0.000 1.006 174 D CA 1.783 55.843 54.000 0.100 0.000 0.855 174 D CB -0.112 40.740 40.800 0.087 0.000 0.946 174 D HN 0.451 nan 8.370 nan 0.000 0.448 175 F N -0.474 119.469 119.950 -0.013 0.000 2.065 175 F HA -0.277 4.244 4.527 -0.011 0.000 0.298 175 F C 1.950 177.700 175.800 -0.083 0.000 1.112 175 F CA 1.660 59.611 58.000 -0.081 0.000 1.212 175 F CB -0.643 38.228 39.000 -0.215 0.000 0.975 175 F HN 0.107 nan 8.300 nan 0.000 0.476 176 Y N 0.127 120.421 120.300 -0.010 0.000 2.220 176 Y HA -0.022 4.521 4.550 -0.011 0.000 0.291 176 Y C 2.622 178.440 175.900 -0.137 0.000 1.129 176 Y CA 1.165 59.119 58.100 -0.244 0.000 1.161 176 Y CB -1.354 36.827 38.460 -0.466 0.000 0.997 176 Y HN 0.162 nan 8.280 nan 0.000 0.522 177 A N 0.133 123.009 122.820 0.093 0.000 1.940 177 A HA -0.216 4.097 4.320 -0.011 0.000 0.219 177 A C 1.848 179.412 177.584 -0.033 0.000 1.176 177 A CA 2.112 54.171 52.037 0.037 0.000 0.631 177 A CB -0.731 18.291 19.000 0.038 0.000 0.814 177 A HN 0.354 nan 8.150 nan 0.000 0.446 178 D N -0.025 120.346 120.400 -0.048 0.000 2.144 178 D HA -0.111 4.522 4.640 -0.011 0.000 0.199 178 D C 1.778 177.995 176.300 -0.138 0.000 0.984 178 D CA 1.012 54.973 54.000 -0.064 0.000 0.834 178 D CB -0.334 40.444 40.800 -0.037 0.000 0.955 178 D HN 0.550 nan 8.370 nan 0.000 0.465 179 I N 0.345 120.789 120.570 -0.210 0.000 2.264 179 I HA -0.245 3.918 4.170 -0.011 0.000 0.248 179 I C 2.024 177.747 176.117 -0.656 0.000 1.111 179 I CA 0.835 61.859 61.300 -0.460 0.000 1.382 179 I CB -0.121 37.674 38.000 -0.342 0.000 1.060 179 I HN 0.002 nan 8.210 nan 0.000 0.418 180 L N -0.046 120.957 121.223 -0.366 0.000 2.492 180 L HA -0.034 4.299 4.340 -0.011 0.000 0.223 180 L C 2.295 178.994 176.870 -0.284 0.000 1.132 180 L CA 0.454 55.070 54.840 -0.373 0.000 0.850 180 L CB -0.452 41.404 42.059 -0.340 0.000 0.966 180 L HN 0.128 nan 8.230 nan 0.000 0.454 181 K N 0.210 120.477 120.400 -0.222 0.000 2.032 181 K HA -0.128 4.186 4.320 -0.011 0.000 0.209 181 K C 0.930 177.457 176.600 -0.120 0.000 1.048 181 K CA 0.830 57.035 56.287 -0.136 0.000 0.927 181 K CB -0.177 32.276 32.500 -0.079 0.000 0.712 181 K HN 0.125 nan 8.250 nan 0.000 0.441 182 N N 1.534 120.147 118.700 -0.146 0.000 2.414 182 N HA 0.026 4.760 4.740 -0.011 0.000 0.256 182 N C 0.010 175.462 175.510 -0.097 0.000 1.029 182 N CA 0.249 53.255 53.050 -0.074 0.000 0.948 182 N CB 1.031 39.528 38.487 0.018 0.000 1.102 182 N HN -0.006 nan 8.380 nan 0.000 0.496 183 K N 1.012 121.382 120.400 -0.049 0.000 2.365 183 K HA -0.073 4.240 4.320 -0.011 0.000 0.199 183 K C -0.144 176.476 176.600 0.033 0.000 1.045 183 K CA 0.501 56.770 56.287 -0.030 0.000 0.962 183 K CB 0.225 32.712 32.500 -0.022 0.000 0.759 183 K HN 0.471 nan 8.250 nan 0.000 0.469 184 D N 0.729 121.163 120.400 0.057 0.000 2.470 184 D HA -0.050 4.583 4.640 -0.011 0.000 0.226 184 D C 0.647 177.050 176.300 0.173 0.000 1.196 184 D CA -0.262 53.802 54.000 0.106 0.000 0.979 184 D CB -0.137 40.713 40.800 0.083 0.000 1.059 184 D HN -0.006 nan 8.370 nan 0.000 0.515 185 F N 4.121 124.122 119.950 0.085 0.000 2.087 185 F HA -0.277 4.243 4.527 -0.011 0.000 0.299 185 F C 1.615 177.569 175.800 0.256 0.000 1.100 185 F CA 1.807 59.914 58.000 0.178 0.000 1.226 185 F CB -0.133 38.943 39.000 0.126 0.000 0.983 185 F HN 0.380 nan 8.300 nan 0.000 0.479 186 N N -0.075 118.804 118.700 0.299 0.000 2.058 186 N HA -0.198 4.535 4.740 -0.011 0.000 0.191 186 N C 2.039 177.563 175.510 0.022 0.000 1.037 186 N CA 0.999 54.142 53.050 0.155 0.000 0.848 186 N CB -0.426 38.160 38.487 0.164 0.000 1.021 186 N HN 0.402 nan 8.380 nan 0.000 0.422 187 A N 0.646 123.502 122.820 0.060 0.000 1.908 187 A HA -0.199 4.115 4.320 -0.011 0.000 0.218 187 A C 1.927 179.524 177.584 0.021 0.000 1.181 187 A CA 1.321 53.382 52.037 0.041 0.000 0.627 187 A CB -1.077 17.961 19.000 0.064 0.000 0.818 187 A HN 0.642 nan 8.150 nan 0.000 0.445 188 W N 0.689 121.895 121.300 -0.157 0.000 2.354 188 W HA -0.177 4.477 4.660 -0.011 0.000 0.315 188 W C 2.647 179.021 176.519 -0.240 0.000 1.206 188 W CA 2.126 59.345 57.345 -0.211 0.000 1.290 188 W CB -0.681 28.605 29.460 -0.291 0.000 1.152 188 W HN 0.256 nan 8.180 nan 0.000 0.489 189 S N 0.327 115.611 115.700 -0.693 0.000 2.387 189 S HA -0.310 4.154 4.470 -0.011 0.000 0.230 189 S C 2.055 176.391 174.600 -0.440 0.000 1.035 189 S CA 2.019 59.694 58.200 -0.876 0.000 1.014 189 S CB -0.651 62.208 63.200 -0.569 0.000 0.836 189 S HN 0.398 nan 8.310 nan 0.000 0.466 190 K N 0.146 120.387 120.400 -0.266 0.000 2.057 190 K HA -0.080 4.233 4.320 -0.011 0.000 0.206 190 K C 2.009 178.582 176.600 -0.044 0.000 1.050 190 K CA 1.488 57.701 56.287 -0.124 0.000 0.935 190 K CB -0.077 32.392 32.500 -0.051 0.000 0.715 190 K HN 0.265 nan 8.250 nan 0.000 0.439 191 E N -0.275 119.857 120.200 -0.114 0.000 2.107 191 E HA -0.177 4.167 4.350 -0.011 0.000 0.191 191 E C 1.778 178.325 176.600 -0.089 0.000 0.982 191 E CA 0.883 57.245 56.400 -0.064 0.000 0.809 191 E CB -0.441 29.225 29.700 -0.057 0.000 0.756 191 E HN 0.405 nan 8.360 nan 0.000 0.459 192 Y N 1.589 121.609 120.300 -0.466 0.000 2.145 192 Y HA -0.204 4.340 4.550 -0.011 0.000 0.286 192 Y C 2.270 178.121 175.900 -0.081 0.000 1.145 192 Y CA 1.907 59.725 58.100 -0.470 0.000 1.148 192 Y CB -0.330 37.424 38.460 -1.177 0.000 0.981 192 Y HN 0.016 nan 8.280 nan 0.000 0.507 193 A N 0.413 123.299 122.820 0.109 0.000 1.969 193 A HA -0.169 4.145 4.320 -0.011 0.000 0.218 193 A C 2.344 180.171 177.584 0.404 0.000 1.169 193 A CA 1.568 53.820 52.037 0.358 0.000 0.635 193 A CB -0.783 18.382 19.000 0.275 0.000 0.810 193 A HN 0.556 nan 8.150 nan 0.000 0.445 194 R N -0.490 120.205 120.500 0.324 0.000 2.081 194 R HA -0.112 4.221 4.340 -0.011 0.000 0.235 194 R C 2.258 178.593 176.300 0.058 0.000 1.131 194 R CA 1.562 57.825 56.100 0.271 0.000 0.960 194 R CB -0.674 29.739 30.300 0.188 0.000 0.856 194 R HN 0.456 nan 8.270 nan 0.000 0.436 195 G N -0.041 108.725 108.800 -0.056 0.000 2.440 195 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.218 195 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.218 195 G C 1.117 175.859 174.900 -0.263 0.000 1.154 195 G CA 0.685 45.652 45.100 -0.222 0.000 0.767 195 G HN 0.279 nan 8.290 nan 0.000 0.552 196 F N 1.592 121.514 119.950 -0.046 0.000 2.206 196 F HA 0.159 4.679 4.527 -0.012 0.000 0.298 196 F C 2.994 178.772 175.800 -0.037 0.000 1.090 196 F CA 0.782 58.766 58.000 -0.027 0.000 1.323 196 F CB -0.377 38.656 39.000 0.055 0.000 1.028 196 F HN 0.234 nan 8.300 nan 0.000 0.492 197 A N -0.121 122.810 122.820 0.185 0.000 1.969 197 A HA -0.170 4.143 4.320 -0.011 0.000 0.218 197 A C 2.227 179.785 177.584 -0.044 0.000 1.169 197 A CA 1.427 53.506 52.037 0.070 0.000 0.635 197 A CB -0.531 18.556 19.000 0.145 0.000 0.810 197 A HN 0.301 nan 8.150 nan 0.000 0.445 198 K N -0.911 119.453 120.400 -0.060 0.000 2.097 198 K HA -0.075 4.238 4.320 -0.011 0.000 0.205 198 K C 2.027 178.588 176.600 -0.065 0.000 1.050 198 K CA 1.644 57.879 56.287 -0.087 0.000 0.938 198 K CB -0.317 32.126 32.500 -0.096 0.000 0.718 198 K HN 0.454 nan 8.250 nan 0.000 0.442 199 T N 0.280 114.799 114.554 -0.059 0.000 2.788 199 T HA -0.104 4.239 4.350 -0.011 0.000 0.268 199 T C 1.890 176.558 174.700 -0.052 0.000 1.044 199 T CA 1.444 63.513 62.100 -0.052 0.000 1.139 199 T CB -0.384 68.454 68.868 -0.050 0.000 0.867 199 T HN 0.457 nan 8.240 nan 0.000 0.454 200 G N 1.277 110.046 108.800 -0.053 0.000 2.402 200 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.216 200 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.216 200 G C 1.500 176.320 174.900 -0.134 0.000 1.162 200 G CA 0.825 45.865 45.100 -0.100 0.000 0.777 200 G HN 0.433 nan 8.290 nan 0.000 0.539 201 K N 0.362 120.697 120.400 -0.108 0.000 2.057 201 K HA -0.070 4.243 4.320 -0.011 0.000 0.207 201 K C 2.744 179.365 176.600 0.034 0.000 1.049 201 K CA 1.438 57.676 56.287 -0.080 0.000 0.931 201 K CB -0.171 32.297 32.500 -0.053 0.000 0.714 201 K HN 0.275 nan 8.250 nan 0.000 0.440 202 S N 1.123 116.840 115.700 0.030 0.000 2.356 202 S HA -0.108 4.355 4.470 -0.011 0.000 0.223 202 S C 1.841 176.456 174.600 0.025 0.000 1.032 202 S CA 1.087 59.329 58.200 0.071 0.000 1.005 202 S CB -0.176 63.035 63.200 0.018 0.000 0.867 202 S HN 0.260 nan 8.310 nan 0.000 0.449 203 I N 0.820 121.359 120.570 -0.052 0.000 2.264 203 I HA -0.195 3.968 4.170 -0.011 0.000 0.248 203 I C 2.163 178.136 176.117 -0.240 0.000 1.111 203 I CA 1.464 62.698 61.300 -0.111 0.000 1.382 203 I CB -1.129 36.775 38.000 -0.161 0.000 1.060 203 I HN 0.356 nan 8.210 nan 0.000 0.418 204 Y N 1.631 121.669 120.300 -0.437 0.000 2.070 204 Y HA -0.327 4.217 4.550 -0.011 0.000 0.280 204 Y C 2.622 178.172 175.900 -0.583 0.000 1.148 204 Y CA 1.853 59.530 58.100 -0.705 0.000 1.125 204 Y CB -0.987 36.910 38.460 -0.938 0.000 0.975 204 Y HN 0.093 nan 8.280 nan 0.000 0.492 205 Y N 0.095 120.130 120.300 -0.442 0.000 2.224 205 Y HA -0.192 4.351 4.550 -0.012 0.000 0.289 205 Y C 3.026 178.738 175.900 -0.312 0.000 1.146 205 Y CA 1.750 59.624 58.100 -0.377 0.000 1.182 205 Y CB -0.963 37.415 38.460 -0.136 0.000 0.983 205 Y HN 0.322 nan 8.280 nan 0.000 0.524 206 S N -2.091 113.515 115.700 -0.157 0.000 2.496 206 S HA -0.028 4.435 4.470 -0.011 0.000 0.224 206 S C 0.965 175.076 174.600 -0.816 0.000 0.996 206 S CA 1.288 59.337 58.200 -0.251 0.000 0.927 206 S CB -0.169 63.045 63.200 0.024 0.000 0.774 206 S HN 0.565 nan 8.310 nan 0.000 0.524 207 H N -0.784 117.775 119.070 -0.852 0.000 3.049 207 H HA 0.522 5.072 4.556 -0.011 0.000 0.212 207 H C 1.861 176.862 175.328 -0.545 0.000 0.894 207 H CA 0.339 55.934 56.048 -0.755 0.000 0.968 207 H CB 0.010 29.632 29.762 -0.233 0.000 1.271 207 H HN 0.381 nan 8.280 nan 0.000 0.531 208 A N 0.958 123.460 122.820 -0.530 0.000 2.132 208 A HA 0.146 4.460 4.320 -0.011 0.000 0.213 208 A C 1.251 178.469 177.584 -0.610 0.000 1.154 208 A CA 0.529 52.095 52.037 -0.785 0.000 0.753 208 A CB -0.272 18.064 19.000 -1.106 0.000 0.826 208 A HN 0.370 nan 8.150 nan 0.000 0.469 209 S N -0.908 114.436 115.700 -0.593 0.000 2.606 209 S HA 0.204 4.667 4.470 -0.011 0.000 0.257 209 S C 1.055 175.794 174.600 0.231 0.000 1.327 209 S CA -0.152 57.832 58.200 -0.361 0.000 0.984 209 S CB 0.137 62.921 63.200 -0.693 0.000 0.941 209 S HN 0.193 nan 8.310 nan 0.000 0.576 210 M N 0.916 120.675 119.600 0.265 0.000 2.549 210 M HA 0.009 4.482 4.480 -0.011 0.000 0.260 210 M C 1.765 178.104 176.300 0.065 0.000 1.076 210 M CA 0.722 56.195 55.300 0.287 0.000 1.090 210 M CB -1.621 31.152 32.600 0.289 0.000 1.418 210 M HN 0.750 nan 8.290 nan 0.000 0.486 211 S N -0.923 114.742 115.700 -0.059 0.000 2.562 211 S HA 0.036 4.499 4.470 -0.011 0.000 0.221 211 S C 0.562 174.847 174.600 -0.526 0.000 0.975 211 S CA 0.204 58.234 58.200 -0.282 0.000 0.918 211 S CB -0.132 62.825 63.200 -0.406 0.000 0.772 211 S HN 0.461 nan 8.310 nan 0.000 0.531 212 H N 1.078 120.004 119.070 -0.240 0.000 2.567 212 H HA 0.401 4.951 4.556 -0.010 0.000 0.345 212 H C 0.579 175.423 175.328 -0.806 0.000 1.169 212 H CA -0.518 55.321 56.048 -0.349 0.000 1.227 212 H CB 1.277 30.917 29.762 -0.204 0.000 1.607 212 H HN 0.257 nan 8.280 nan 0.000 0.534 213 S N 0.740 116.205 115.700 -0.391 0.000 2.617 213 S HA -0.027 4.437 4.470 -0.011 0.000 0.255 213 S C 0.990 175.141 174.600 -0.750 0.000 1.318 213 S CA -0.658 57.323 58.200 -0.366 0.000 0.978 213 S CB 0.599 63.816 63.200 0.029 0.000 0.961 213 S HN 0.729 nan 8.310 nan 0.000 0.582 214 W N -0.213 120.948 121.300 -0.232 0.000 3.139 214 W HA 0.106 4.764 4.660 -0.003 0.000 0.260 214 W C 1.068 177.604 176.519 0.029 0.000 1.312 214 W CA -0.217 56.972 57.345 -0.259 0.000 1.606 214 W CB -0.274 29.014 29.460 -0.286 0.000 1.118 214 W HN 0.748 nan 8.180 nan 0.000 0.675 215 D N 0.476 120.985 120.400 0.182 0.000 2.249 215 D HA -0.114 4.519 4.640 -0.011 0.000 0.205 215 D C 1.200 177.657 176.300 0.262 0.000 0.962 215 D CA 1.002 55.138 54.000 0.226 0.000 0.860 215 D CB 0.072 40.975 40.800 0.171 0.000 0.955 215 D HN 0.088 nan 8.370 nan 0.000 0.505 216 D N 0.154 120.681 120.400 0.211 0.000 2.123 216 D HA -0.116 4.518 4.640 -0.011 0.000 0.200 216 D C 1.872 178.449 176.300 0.463 0.000 0.976 216 D CA 0.552 54.774 54.000 0.370 0.000 0.831 216 D CB -0.294 40.621 40.800 0.191 0.000 0.974 216 D HN 0.270 nan 8.370 nan 0.000 0.469 217 W N 1.564 122.841 121.300 -0.039 0.000 2.363 217 W HA -0.093 4.565 4.660 -0.005 0.000 0.296 217 W C 2.136 178.800 176.519 0.241 0.000 1.212 217 W CA 0.604 57.935 57.345 -0.022 0.000 1.260 217 W CB -1.073 28.064 29.460 -0.538 0.000 1.131 217 W HN 0.073 nan 8.180 nan 0.000 0.530 218 D N -1.405 119.331 120.400 0.560 0.000 2.104 218 D HA -0.293 4.340 4.640 -0.011 0.000 0.194 218 D C 2.064 178.618 176.300 0.423 0.000 0.994 218 D CA 1.607 56.014 54.000 0.678 0.000 0.830 218 D CB -0.630 40.522 40.800 0.588 0.000 0.959 218 D HN 0.141 nan 8.370 nan 0.000 0.452 219 Y N 0.587 121.018 120.300 0.218 0.000 2.181 219 Y HA -0.076 4.467 4.550 -0.012 0.000 0.288 219 Y C 2.149 178.014 175.900 -0.058 0.000 1.146 219 Y CA 1.818 59.947 58.100 0.047 0.000 1.164 219 Y CB -0.618 37.820 38.460 -0.036 0.000 0.982 219 Y HN 0.055 nan 8.280 nan 0.000 0.515 220 A N 0.350 123.184 122.820 0.023 0.000 1.902 220 A HA -0.091 4.223 4.320 -0.011 0.000 0.217 220 A C 2.409 179.998 177.584 0.008 0.000 1.181 220 A CA 1.850 53.837 52.037 -0.083 0.000 0.623 220 A CB -1.439 17.534 19.000 -0.046 0.000 0.818 220 A HN 0.579 nan 8.150 nan 0.000 0.443 221 A N -0.201 122.703 122.820 0.141 0.000 1.898 221 A HA -0.119 4.194 4.320 -0.011 0.000 0.216 221 A C 2.111 179.314 177.584 -0.635 0.000 1.181 221 A CA 1.950 53.931 52.037 -0.094 0.000 0.620 221 A CB -0.434 18.450 19.000 -0.194 0.000 0.819 221 A HN 0.560 nan 8.150 nan 0.000 0.442 222 K N -0.289 119.686 120.400 -0.708 0.000 2.057 222 K HA -0.102 4.211 4.320 -0.011 0.000 0.207 222 K C 1.757 178.134 176.600 -0.373 0.000 1.049 222 K CA 1.752 57.696 56.287 -0.572 0.000 0.931 222 K CB -0.260 32.149 32.500 -0.152 0.000 0.714 222 K HN 0.205 nan 8.250 nan 0.000 0.440 223 V N 1.107 120.769 119.914 -0.419 0.000 2.323 223 V HA -0.225 3.888 4.120 -0.011 0.000 0.244 223 V C 2.473 178.450 176.094 -0.195 0.000 1.041 223 V CA 2.262 64.350 62.300 -0.354 0.000 1.025 223 V CB -0.663 30.844 31.823 -0.526 0.000 0.656 223 V HN 0.681 nan 8.190 nan 0.000 0.451 224 T N -1.731 112.744 114.554 -0.132 0.000 2.904 224 T HA -0.069 4.275 4.350 -0.011 0.000 0.267 224 T C 1.879 176.558 174.700 -0.034 0.000 1.059 224 T CA 1.182 63.296 62.100 0.023 0.000 1.137 224 T CB -0.335 68.653 68.868 0.200 0.000 0.879 224 T HN 0.329 nan 8.240 nan 0.000 0.467 225 L N 0.569 121.653 121.223 -0.231 0.000 2.109 225 L HA 0.158 4.492 4.340 -0.011 0.000 0.207 225 L C 3.262 179.975 176.870 -0.261 0.000 1.086 225 L CA 0.986 55.565 54.840 -0.435 0.000 0.760 225 L CB -0.636 41.096 42.059 -0.544 0.000 0.910 225 L HN 0.375 nan 8.230 nan 0.000 0.437 226 A N 0.205 122.916 122.820 -0.182 0.000 1.877 226 A HA -0.215 4.099 4.320 -0.011 0.000 0.216 226 A C 1.999 179.539 177.584 -0.073 0.000 1.186 226 A CA 1.876 53.846 52.037 -0.112 0.000 0.620 226 A CB -0.561 18.381 19.000 -0.097 0.000 0.822 226 A HN 0.390 nan 8.150 nan 0.000 0.443 227 N N 0.345 119.023 118.700 -0.036 0.000 2.166 227 N HA -0.091 4.642 4.740 -0.011 0.000 0.186 227 N C 1.952 177.425 175.510 -0.062 0.000 1.019 227 N CA 1.548 54.638 53.050 0.067 0.000 0.856 227 N CB -0.448 38.167 38.487 0.214 0.000 0.993 227 N HN 0.435 nan 8.380 nan 0.000 0.426 228 S N 0.974 116.618 115.700 -0.094 0.000 2.368 228 S HA -0.127 4.336 4.470 -0.011 0.000 0.225 228 S C 1.884 176.494 174.600 0.017 0.000 1.030 228 S CA 1.016 59.160 58.200 -0.092 0.000 0.999 228 S CB -0.179 62.893 63.200 -0.213 0.000 0.844 228 S HN 0.438 nan 8.310 nan 0.000 0.459 229 Q N 0.776 120.540 119.800 -0.061 0.000 2.046 229 Q HA -0.098 4.236 4.340 -0.011 0.000 0.200 229 Q C 2.287 178.301 176.000 0.023 0.000 0.975 229 Q CA 1.239 57.030 55.803 -0.021 0.000 0.836 229 Q CB -0.178 28.526 28.738 -0.057 0.000 0.896 229 Q HN 0.458 nan 8.270 nan 0.000 0.428 230 K N 0.280 120.672 120.400 -0.012 0.000 2.032 230 K HA -0.154 4.159 4.320 -0.011 0.000 0.209 230 K C 2.047 178.696 176.600 0.081 0.000 1.048 230 K CA 1.582 57.861 56.287 -0.014 0.000 0.927 230 K CB -0.407 32.054 32.500 -0.065 0.000 0.712 230 K HN 0.255 nan 8.250 nan 0.000 0.441 231 G N -0.174 108.552 108.800 -0.122 0.000 2.408 231 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.217 231 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.217 231 G C 1.392 176.204 174.900 -0.147 0.000 1.150 231 G CA 1.255 46.132 45.100 -0.372 0.000 0.776 231 G HN 0.364 nan 8.290 nan 0.000 0.542 232 T N 1.640 116.239 114.554 0.075 0.000 2.746 232 T HA 0.021 4.365 4.350 -0.011 0.000 0.267 232 T C 2.840 177.667 174.700 0.212 0.000 1.039 232 T CA 1.447 63.646 62.100 0.165 0.000 1.142 232 T CB -0.377 68.612 68.868 0.201 0.000 0.866 232 T HN 0.361 nan 8.240 nan 0.000 0.444 233 A N 1.364 124.312 122.820 0.212 0.000 1.908 233 A HA 0.037 4.350 4.320 -0.011 0.000 0.218 233 A C 2.598 180.420 177.584 0.395 0.000 1.181 233 A CA 1.987 54.194 52.037 0.283 0.000 0.627 233 A CB -1.347 17.818 19.000 0.275 0.000 0.818 233 A HN 0.523 nan 8.150 nan 0.000 0.445 234 G N -2.129 106.906 108.800 0.390 0.000 2.402 234 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.216 234 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.216 234 G C 1.466 176.524 174.900 0.263 0.000 1.162 234 G CA 1.086 46.393 45.100 0.346 0.000 0.777 234 G HN 0.484 nan 8.290 nan 0.000 0.539 235 Y N 0.802 121.228 120.300 0.209 0.000 2.181 235 Y HA 0.007 4.550 4.550 -0.011 0.000 0.288 235 Y C 2.746 178.787 175.900 0.234 0.000 1.146 235 Y CA 0.737 58.960 58.100 0.204 0.000 1.164 235 Y CB -0.193 38.306 38.460 0.065 0.000 0.982 235 Y HN 0.137 nan 8.280 nan 0.000 0.515 236 I N -1.793 119.001 120.570 0.374 0.000 2.315 236 I HA -0.339 3.824 4.170 -0.011 0.000 0.248 236 I C 2.130 178.447 176.117 0.333 0.000 1.117 236 I CA 1.343 62.821 61.300 0.296 0.000 1.404 236 I CB -0.517 37.615 38.000 0.220 0.000 1.071 236 I HN 0.160 nan 8.210 nan 0.000 0.419 237 Y N 2.040 122.474 120.300 0.223 0.000 2.114 237 Y HA -0.326 4.217 4.550 -0.011 0.000 0.284 237 Y C 2.752 178.750 175.900 0.164 0.000 1.143 237 Y CA 1.893 60.112 58.100 0.198 0.000 1.135 237 Y CB -0.348 38.269 38.460 0.262 0.000 0.980 237 Y HN -0.036 nan 8.280 nan 0.000 0.499 238 R N 0.149 120.721 120.500 0.119 0.000 2.083 238 R HA -0.230 4.103 4.340 -0.011 0.000 0.237 238 R C 2.165 178.457 176.300 -0.014 0.000 1.137 238 R CA 2.066 58.110 56.100 -0.093 0.000 0.951 238 R CB -1.636 28.560 30.300 -0.174 0.000 0.851 238 R HN 0.453 nan 8.270 nan 0.000 0.434 239 F N 0.531 120.471 119.950 -0.016 0.000 2.069 239 F HA -0.162 4.358 4.527 -0.011 0.000 0.298 239 F C 1.790 177.435 175.800 -0.258 0.000 1.113 239 F CA 1.864 59.795 58.000 -0.115 0.000 1.214 239 F CB -0.424 38.522 39.000 -0.090 0.000 0.978 239 F HN 0.048 nan 8.300 nan 0.000 0.474 240 L N -0.698 120.383 121.223 -0.238 0.000 2.079 240 L HA -0.279 4.054 4.340 -0.011 0.000 0.210 240 L C 2.672 179.244 176.870 -0.497 0.000 1.081 240 L CA 1.447 56.038 54.840 -0.416 0.000 0.752 240 L CB -1.038 40.874 42.059 -0.245 0.000 0.896 240 L HN 0.265 nan 8.230 nan 0.000 0.433 241 H N -0.328 118.478 119.070 -0.439 0.000 2.357 241 H HA -0.134 4.415 4.556 -0.011 0.000 0.301 241 H C 1.811 176.931 175.328 -0.347 0.000 1.082 241 H CA 1.587 57.396 56.048 -0.398 0.000 1.342 241 H CB 0.100 29.583 29.762 -0.464 0.000 1.389 241 H HN 0.361 nan 8.280 nan 0.000 0.511 242 D N 0.339 120.576 120.400 -0.272 0.000 2.117 242 D HA -0.129 4.504 4.640 -0.011 0.000 0.197 242 D C 2.373 178.456 176.300 -0.362 0.000 0.987 242 D CA 1.350 55.178 54.000 -0.287 0.000 0.829 242 D CB -0.305 40.321 40.800 -0.289 0.000 0.961 242 D HN 0.341 nan 8.370 nan 0.000 0.460 243 V N -1.569 117.986 119.914 -0.599 0.000 2.591 243 V HA -0.061 4.052 4.120 -0.011 0.000 0.249 243 V C 2.115 178.045 176.094 -0.274 0.000 1.053 243 V CA 1.417 63.387 62.300 -0.549 0.000 1.068 243 V CB -0.421 30.719 31.823 -1.139 0.000 0.689 243 V HN -0.052 nan 8.190 nan 0.000 0.462 244 S N 0.808 116.333 115.700 -0.292 0.000 2.387 244 S HA -0.087 4.376 4.470 -0.011 0.000 0.226 244 S C 1.725 176.255 174.600 -0.116 0.000 1.026 244 S CA 1.861 59.957 58.200 -0.172 0.000 0.972 244 S CB -0.244 62.808 63.200 -0.246 0.000 0.814 244 S HN 0.802 nan 8.310 nan 0.000 0.477 245 E N -0.004 120.119 120.200 -0.128 0.000 2.481 245 E HA 0.311 4.654 4.350 -0.011 0.000 0.198 245 E C 0.817 177.378 176.600 -0.065 0.000 1.027 245 E CA 0.088 56.440 56.400 -0.080 0.000 0.900 245 E CB 0.461 30.119 29.700 -0.070 0.000 0.993 245 E HN 0.415 nan 8.360 nan 0.000 0.482 246 G N 2.389 111.143 108.800 -0.077 0.000 2.323 246 G HA2 -0.279 3.675 3.960 -0.011 0.000 0.292 246 G HA3 -0.279 3.675 3.960 -0.011 0.000 0.292 246 G C -0.398 174.470 174.900 -0.053 0.000 1.040 246 G CA -0.101 44.966 45.100 -0.055 0.000 0.942 246 G HN 0.149 nan 8.290 nan 0.000 0.506 247 N N 0.723 119.377 118.700 -0.076 0.000 2.492 247 N HA 0.358 5.091 4.740 -0.011 0.000 0.262 247 N C -0.452 175.030 175.510 -0.046 0.000 1.202 247 N CA 0.143 53.158 53.050 -0.060 0.000 0.926 247 N CB 1.264 39.706 38.487 -0.076 0.000 1.078 247 N HN 0.369 nan 8.380 nan 0.000 0.454 248 D N 1.637 122.025 120.400 -0.021 0.000 2.471 248 D HA 0.273 4.907 4.640 -0.011 0.000 0.245 248 D C -1.784 174.523 176.300 0.012 0.000 1.116 248 D CA -1.841 52.156 54.000 -0.004 0.000 0.853 248 D CB 1.604 42.408 40.800 0.007 0.000 1.123 248 D HN 0.259 nan 8.370 nan 0.000 0.540 249 P HA -0.023 nan 4.420 nan 0.000 0.241 249 P C 0.844 178.179 177.300 0.059 0.000 1.191 249 P CA 0.262 63.400 63.100 0.063 0.000 0.771 249 P CB 0.342 32.120 31.700 0.128 0.000 0.929 250 S N -0.774 114.952 115.700 0.043 0.000 2.470 250 S HA 0.013 4.476 4.470 -0.011 0.000 0.225 250 S C 1.029 175.651 174.600 0.037 0.000 1.006 250 S CA -0.152 58.073 58.200 0.041 0.000 0.934 250 S CB -1.336 61.885 63.200 0.034 0.000 0.778 250 S HN -0.088 nan 8.310 nan 0.000 0.517 251 V N 3.062 122.996 119.914 0.032 0.000 2.555 251 V HA 0.346 4.460 4.120 -0.011 0.000 0.299 251 V C 1.769 177.880 176.094 0.029 0.000 1.012 251 V CA 0.968 63.285 62.300 0.028 0.000 1.180 251 V CB -0.951 30.885 31.823 0.022 0.000 0.887 251 V HN 0.753 nan 8.190 nan 0.000 0.476 252 G N 3.774 112.591 108.800 0.029 0.000 2.347 252 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.247 252 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.247 252 G C 0.530 175.449 174.900 0.033 0.000 1.037 252 G CA 0.533 45.651 45.100 0.029 0.000 0.622 252 G HN 0.708 nan 8.290 nan 0.000 0.521 253 K N 1.255 121.677 120.400 0.036 0.000 2.436 253 K HA 0.250 4.564 4.320 -0.011 0.000 0.275 253 K C 0.267 176.893 176.600 0.043 0.000 0.999 253 K CA -0.360 55.951 56.287 0.040 0.000 0.980 253 K CB 0.093 32.619 32.500 0.044 0.000 0.919 253 K HN 0.280 nan 8.250 nan 0.000 0.484 254 N N 1.266 119.993 118.700 0.044 0.000 2.508 254 N HA 0.050 4.784 4.740 -0.011 0.000 0.264 254 N C -1.040 174.501 175.510 0.053 0.000 1.216 254 N CA -0.244 52.835 53.050 0.049 0.000 0.943 254 N CB 1.011 39.527 38.487 0.049 0.000 1.113 254 N HN 0.162 nan 8.380 nan 0.000 0.447 255 V N 2.903 122.854 119.914 0.062 0.000 2.320 255 V HA 0.167 4.280 4.120 -0.011 0.000 0.265 255 V C 1.115 177.256 176.094 0.079 0.000 1.048 255 V CA -0.199 62.141 62.300 0.067 0.000 0.865 255 V CB 0.675 32.544 31.823 0.076 0.000 1.043 255 V HN 0.623 nan 8.190 nan 0.000 0.474 256 K N 2.903 123.343 120.400 0.067 0.000 2.334 256 K HA 0.171 4.484 4.320 -0.011 0.000 0.195 256 K C 0.529 177.174 176.600 0.074 0.000 1.045 256 K CA 0.318 56.651 56.287 0.077 0.000 1.004 256 K CB 0.571 33.108 32.500 0.063 0.000 0.837 256 K HN 0.896 nan 8.250 nan 0.000 0.510 257 E N 0.202 120.425 120.200 0.039 0.000 2.390 257 E HA 0.403 4.746 4.350 -0.011 0.000 0.277 257 E C -1.293 175.288 176.600 -0.033 0.000 0.939 257 E CA -0.838 55.556 56.400 -0.010 0.000 0.769 257 E CB 1.532 31.200 29.700 -0.052 0.000 1.251 257 E HN -0.130 nan 8.360 nan 0.000 0.450 258 L N 1.898 123.073 121.223 -0.081 0.000 2.365 258 L HA 0.578 4.912 4.340 -0.011 0.000 0.273 258 L C -1.053 175.699 176.870 -0.197 0.000 1.000 258 L CA -1.333 53.463 54.840 -0.072 0.000 0.819 258 L CB 2.205 44.278 42.059 0.024 0.000 1.284 258 L HN 0.468 nan 8.230 nan 0.000 0.418 259 V N 2.281 122.072 119.914 -0.205 0.000 2.417 259 V HA 0.658 4.771 4.120 -0.011 0.000 0.291 259 V C 0.069 176.028 176.094 -0.225 0.000 1.024 259 V CA -0.553 61.576 62.300 -0.285 0.000 0.861 259 V CB 1.593 33.258 31.823 -0.264 0.000 0.985 259 V HN 0.817 nan 8.190 nan 0.000 0.436 260 A N 4.560 127.245 122.820 -0.224 0.000 2.303 260 A HA 0.723 5.037 4.320 -0.011 0.000 0.320 260 A C -1.342 176.279 177.584 0.062 0.000 1.192 260 A CA -0.450 51.540 52.037 -0.078 0.000 0.821 260 A CB 0.610 19.562 19.000 -0.079 0.000 1.188 260 A HN 0.788 nan 8.150 nan 0.000 0.492 261 Y N 3.755 124.004 120.300 -0.085 0.000 2.402 261 Y HA 0.607 5.150 4.550 -0.011 0.000 0.332 261 Y C -0.745 175.169 175.900 0.024 0.000 0.960 261 Y CA -1.242 56.808 58.100 -0.083 0.000 1.228 261 Y CB 0.713 39.081 38.460 -0.154 0.000 1.120 261 Y HN 0.544 nan 8.280 nan 0.000 0.491 262 I N 4.874 125.384 120.570 -0.100 0.000 2.378 262 I HA 0.353 4.517 4.170 -0.011 0.000 0.291 262 I C -0.283 175.750 176.117 -0.139 0.000 0.992 262 I CA -0.649 60.643 61.300 -0.014 0.000 1.154 262 I CB 1.653 39.808 38.000 0.258 0.000 1.315 262 I HN 0.427 nan 8.210 nan 0.000 0.448 263 S N 3.898 119.536 115.700 -0.103 0.000 2.429 263 S HA 0.384 4.847 4.470 -0.011 0.000 0.302 263 S C -0.022 174.572 174.600 -0.009 0.000 1.115 263 S CA -0.572 57.573 58.200 -0.093 0.000 1.095 263 S CB 1.276 64.421 63.200 -0.092 0.000 0.987 263 S HN 0.545 nan 8.310 nan 0.000 0.474 264 T N 2.740 117.314 114.554 0.034 0.000 2.845 264 T HA 0.296 4.639 4.350 -0.011 0.000 0.288 264 T C 0.617 175.279 174.700 -0.063 0.000 0.980 264 T CA -0.310 61.809 62.100 0.031 0.000 1.071 264 T CB 1.219 70.214 68.868 0.213 0.000 0.941 264 T HN 0.589 nan 8.240 nan 0.000 0.487 265 S N 1.766 117.360 115.700 -0.178 0.000 2.559 265 S HA 0.148 4.611 4.470 -0.011 0.000 0.282 265 S C 1.611 176.154 174.600 -0.094 0.000 1.336 265 S CA -0.044 58.051 58.200 -0.175 0.000 1.037 265 S CB 0.208 63.221 63.200 -0.311 0.000 0.853 265 S HN 0.892 nan 8.310 nan 0.000 0.523 266 G N 2.639 111.401 108.800 -0.064 0.000 2.985 266 G HA2 0.133 4.086 3.960 -0.011 0.000 0.209 266 G HA3 0.133 4.086 3.960 -0.011 0.000 0.209 266 G C 0.256 175.154 174.900 -0.004 0.000 1.165 266 G CA -0.206 44.882 45.100 -0.021 0.000 0.776 266 G HN 0.779 nan 8.290 nan 0.000 0.541 267 E N 0.436 120.624 120.200 -0.020 0.000 2.408 267 E HA 0.143 4.486 4.350 -0.011 0.000 0.259 267 E C 0.258 176.915 176.600 0.094 0.000 1.110 267 E CA -0.310 56.112 56.400 0.037 0.000 0.929 267 E CB 0.826 30.553 29.700 0.044 0.000 0.971 267 E HN 0.067 nan 8.360 nan 0.000 0.438 268 K N 1.903 122.380 120.400 0.127 0.000 2.491 268 K HA -0.153 4.160 4.320 -0.011 0.000 0.279 268 K C -0.574 176.159 176.600 0.222 0.000 1.026 268 K CA 0.361 56.730 56.287 0.137 0.000 1.070 268 K CB 0.158 32.722 32.500 0.106 0.000 0.887 268 K HN 0.470 nan 8.250 nan 0.000 0.481 269 D N 1.680 122.192 120.400 0.188 0.000 3.059 269 D HA -0.238 4.396 4.640 -0.011 0.000 0.220 269 D C 0.630 177.163 176.300 0.390 0.000 1.169 269 D CA 1.161 55.304 54.000 0.239 0.000 0.902 269 D CB -1.191 39.719 40.800 0.183 0.000 1.116 269 D HN 0.666 nan 8.370 nan 0.000 0.417 270 A N 0.334 123.320 122.820 0.277 0.000 1.969 270 A HA 0.293 4.606 4.320 -0.011 0.000 0.218 270 A C 1.646 179.330 177.584 0.168 0.000 1.169 270 A CA 1.570 53.652 52.037 0.074 0.000 0.635 270 A CB -0.242 18.659 19.000 -0.165 0.000 0.810 270 A HN 0.375 nan 8.150 nan 0.000 0.445 271 G N -1.773 107.167 108.800 0.234 0.000 2.634 271 G HA2 0.446 4.399 3.960 -0.011 0.000 0.255 271 G HA3 0.446 4.399 3.960 -0.011 0.000 0.255 271 G C -0.235 174.861 174.900 0.326 0.000 1.205 271 G CA 0.659 45.954 45.100 0.326 0.000 0.884 271 G HN 0.368 nan 8.290 nan 0.000 0.549 272 T N -1.770 112.939 114.554 0.259 0.000 2.843 272 T HA 0.440 4.784 4.350 -0.011 0.000 0.302 272 T C -0.744 173.967 174.700 0.020 0.000 1.232 272 T CA -0.628 61.544 62.100 0.121 0.000 1.009 272 T CB 1.990 70.882 68.868 0.040 0.000 1.254 272 T HN 0.287 nan 8.240 nan 0.000 0.504 273 D N 0.927 121.297 120.400 -0.049 0.000 2.469 273 D HA 0.224 4.857 4.640 -0.011 0.000 0.213 273 D C -0.361 175.738 176.300 -0.334 0.000 1.135 273 D CA -0.086 53.807 54.000 -0.179 0.000 0.834 273 D CB 0.540 41.226 40.800 -0.190 0.000 1.009 273 D HN 0.468 nan 8.370 nan 0.000 0.507 274 D N 0.082 120.352 120.400 -0.217 0.000 2.371 274 D HA 0.007 4.640 4.640 -0.011 0.000 0.242 274 D C 0.134 176.233 176.300 -0.334 0.000 1.218 274 D CA 0.093 53.954 54.000 -0.231 0.000 0.945 274 D CB 0.447 41.222 40.800 -0.041 0.000 1.137 274 D HN -0.009 nan 8.370 nan 0.000 0.464 275 Y N 0.405 120.679 120.300 -0.043 0.000 2.544 275 Y HA 0.100 4.644 4.550 -0.011 0.000 0.330 275 Y C 0.737 176.465 175.900 -0.287 0.000 1.136 275 Y CA 0.122 58.126 58.100 -0.160 0.000 1.417 275 Y CB 0.187 38.653 38.460 0.009 0.000 1.229 275 Y HN -0.057 nan 8.280 nan 0.000 0.532 276 M N 4.340 123.727 119.600 -0.356 0.000 2.456 276 M HA 0.396 4.869 4.480 -0.011 0.000 0.324 276 M C -1.335 174.671 176.300 -0.491 0.000 1.124 276 M CA -1.090 53.981 55.300 -0.382 0.000 0.959 276 M CB 1.706 33.938 32.600 -0.614 0.000 1.692 276 M HN 0.582 nan 8.290 nan 0.000 0.444 277 Y N 1.139 121.475 120.300 0.060 0.000 2.545 277 Y HA 0.635 5.179 4.550 -0.011 0.000 0.348 277 Y C -0.884 175.082 175.900 0.110 0.000 1.002 277 Y CA -0.930 57.239 58.100 0.114 0.000 1.039 277 Y CB 2.113 40.649 38.460 0.125 0.000 1.271 277 Y HN 0.570 nan 8.280 nan 0.000 0.467 278 F N 0.981 120.941 119.950 0.017 0.000 2.520 278 F HA 0.879 5.400 4.527 -0.011 0.000 0.322 278 F C -0.290 175.305 175.800 -0.341 0.000 1.103 278 F CA -0.642 57.219 58.000 -0.231 0.000 0.926 278 F CB 1.590 40.295 39.000 -0.491 0.000 1.154 278 F HN 0.533 nan 8.300 nan 0.000 0.453 279 G N 5.736 113.571 108.800 -1.607 0.000 2.660 279 G HA2 0.644 4.597 3.960 -0.011 0.000 0.294 279 G HA3 0.644 4.597 3.960 -0.011 0.000 0.294 279 G C -1.803 171.834 174.900 -2.104 0.000 1.369 279 G CA -0.917 43.163 45.100 -1.699 0.000 0.912 279 G HN 0.967 nan 8.290 nan 0.000 0.479 280 I N -1.877 117.965 120.570 -1.212 0.000 2.785 280 I HA 0.946 5.109 4.170 -0.011 0.000 0.302 280 I C -1.095 174.870 176.117 -0.253 0.000 1.069 280 I CA -1.414 59.490 61.300 -0.659 0.000 1.045 280 I CB 2.759 40.653 38.000 -0.176 0.000 1.236 280 I HN 0.439 nan 8.210 nan 0.000 0.429 281 K N 2.941 123.361 120.400 0.034 0.000 2.443 281 K HA 0.571 4.885 4.320 -0.011 0.000 0.252 281 K C -0.719 175.937 176.600 0.095 0.000 0.933 281 K CA -0.219 56.173 56.287 0.175 0.000 0.792 281 K CB 1.933 34.629 32.500 0.328 0.000 1.185 281 K HN 0.917 nan 8.250 nan 0.000 0.425 282 T N 0.282 114.878 114.554 0.070 0.000 2.934 282 T HA 0.331 4.674 4.350 -0.011 0.000 0.283 282 T C 0.833 175.563 174.700 0.050 0.000 1.005 282 T CA -0.751 61.382 62.100 0.056 0.000 1.041 282 T CB 1.241 70.137 68.868 0.046 0.000 1.042 282 T HN 0.623 nan 8.240 nan 0.000 0.505 283 K N 0.640 121.067 120.400 0.044 0.000 2.173 283 K HA -0.166 4.148 4.320 -0.011 0.000 0.207 283 K C 0.759 177.376 176.600 0.028 0.000 1.046 283 K CA 2.119 58.428 56.287 0.036 0.000 0.929 283 K CB -0.397 32.122 32.500 0.033 0.000 0.720 283 K HN 0.726 nan 8.250 nan 0.000 0.453 284 D N -0.419 119.998 120.400 0.028 0.000 2.344 284 D HA 0.097 4.731 4.640 -0.011 0.000 0.242 284 D C 0.794 177.105 176.300 0.018 0.000 1.159 284 D CA 0.491 54.503 54.000 0.021 0.000 0.859 284 D CB 0.205 41.017 40.800 0.020 0.000 0.925 284 D HN 0.302 nan 8.370 nan 0.000 0.510 285 G N 0.604 109.418 108.800 0.023 0.000 2.166 285 G HA2 -0.381 3.572 3.960 -0.011 0.000 0.260 285 G HA3 -0.381 3.572 3.960 -0.011 0.000 0.260 285 G C 0.457 175.369 174.900 0.020 0.000 0.986 285 G CA 0.273 45.384 45.100 0.019 0.000 0.683 285 G HN 0.362 nan 8.290 nan 0.000 0.527 286 K N 1.446 121.860 120.400 0.024 0.000 2.205 286 K HA 0.641 4.954 4.320 -0.011 0.000 0.279 286 K C 0.584 177.198 176.600 0.023 0.000 1.027 286 K CA 0.268 56.565 56.287 0.016 0.000 0.932 286 K CB 0.801 33.308 32.500 0.012 0.000 1.032 286 K HN 0.426 nan 8.250 nan 0.000 0.466 287 T N 0.912 115.471 114.554 0.009 0.000 2.893 287 T HA 0.518 4.861 4.350 -0.011 0.000 0.291 287 T C -0.921 173.718 174.700 -0.101 0.000 1.028 287 T CA -0.910 61.196 62.100 0.009 0.000 0.995 287 T CB 1.527 70.465 68.868 0.117 0.000 1.051 287 T HN 0.547 nan 8.240 nan 0.000 0.470 288 Q N 0.524 120.186 119.800 -0.231 0.000 2.359 288 Q HA 0.565 4.899 4.340 -0.011 0.000 0.274 288 Q C -1.735 173.826 176.000 -0.731 0.000 1.074 288 Q CA -0.612 54.893 55.803 -0.496 0.000 0.810 288 Q CB 2.482 30.848 28.738 -0.619 0.000 1.342 288 Q HN 0.873 nan 8.270 nan 0.000 0.427 289 E N 2.838 122.581 120.200 -0.761 0.000 2.331 289 E HA 0.428 4.772 4.350 -0.011 0.000 0.275 289 E C -1.681 174.672 176.600 -0.411 0.000 0.895 289 E CA -0.572 55.525 56.400 -0.506 0.000 0.753 289 E CB 1.438 31.040 29.700 -0.163 0.000 1.216 289 E HN 0.506 nan 8.360 nan 0.000 0.434 290 W N 2.360 123.688 121.300 0.048 0.000 2.844 290 W HA 0.325 4.978 4.660 -0.011 0.000 0.340 290 W C -0.205 176.480 176.519 0.277 0.000 1.093 290 W CA -0.726 56.735 57.345 0.194 0.000 1.212 290 W CB 1.684 31.275 29.460 0.219 0.000 1.422 290 W HN 0.580 nan 8.180 nan 0.000 0.515 291 E N 2.353 122.879 120.200 0.544 0.000 2.229 291 E HA 0.231 4.574 4.350 -0.011 0.000 0.283 291 E C -0.387 176.391 176.600 0.297 0.000 1.030 291 E CA -0.300 56.222 56.400 0.203 0.000 0.836 291 E CB 0.818 30.529 29.700 0.017 0.000 1.068 291 E HN 0.313 nan 8.360 nan 0.000 0.401 292 M N 4.443 124.091 119.600 0.081 0.000 2.193 292 M HA 0.117 4.590 4.480 -0.011 0.000 0.342 292 M C -0.646 175.701 176.300 0.079 0.000 1.413 292 M CA 0.310 55.586 55.300 -0.040 0.000 1.191 292 M CB 0.317 32.702 32.600 -0.359 0.000 1.633 292 M HN 0.364 nan 8.290 nan 0.000 0.458 293 D N 2.294 122.901 120.400 0.346 0.000 3.036 293 D HA 0.156 4.789 4.640 -0.011 0.000 0.244 293 D C 0.146 176.652 176.300 0.344 0.000 1.337 293 D CA -0.182 53.954 54.000 0.227 0.000 0.829 293 D CB 0.311 41.025 40.800 -0.145 0.000 1.478 293 D HN 0.368 nan 8.370 nan 0.000 0.570 294 N N 1.102 119.954 118.700 0.253 0.000 2.039 294 N HA 0.015 4.748 4.740 -0.011 0.000 0.193 294 N C -1.795 173.452 175.510 -0.438 0.000 1.044 294 N CA 1.099 54.100 53.050 -0.080 0.000 0.847 294 N CB -1.078 37.346 38.487 -0.104 0.000 1.030 294 N HN 0.383 nan 8.380 nan 0.000 0.422 295 P HA -0.176 nan 4.420 nan 0.000 0.299 295 P C -0.317 177.024 177.300 0.070 0.000 1.962 295 P CA 1.105 64.189 63.100 -0.027 0.000 1.753 295 P CB 0.072 31.744 31.700 -0.045 0.000 0.256 296 G N -0.726 108.112 108.800 0.062 0.000 2.498 296 G HA2 0.376 4.329 3.960 -0.011 0.000 0.301 296 G HA3 0.376 4.329 3.960 -0.011 0.000 0.301 296 G C -1.243 173.668 174.900 0.018 0.000 1.577 296 G CA -0.516 44.619 45.100 0.058 0.000 0.868 296 G HN 0.672 nan 8.290 nan 0.000 0.599 297 N N 0.802 119.502 118.700 -0.000 0.000 1.545 297 N HA -0.146 4.588 4.740 -0.011 0.000 0.377 297 N C 0.066 175.551 175.510 -0.041 0.000 1.173 297 N CA 1.395 54.434 53.050 -0.017 0.000 0.786 297 N CB -0.005 38.478 38.487 -0.008 0.000 0.999 297 N HN 0.629 nan 8.380 nan 0.000 0.543 298 D N 2.046 122.412 120.400 -0.056 0.000 2.388 298 D HA 0.400 5.034 4.640 -0.011 0.000 0.254 298 D C 0.407 176.632 176.300 -0.125 0.000 1.111 298 D CA -0.395 53.481 54.000 -0.206 0.000 0.993 298 D CB 0.192 40.795 40.800 -0.328 0.000 1.118 298 D HN 0.347 nan 8.370 nan 0.000 0.502 299 F N -0.870 119.103 119.950 0.038 0.000 2.969 299 F HA -0.239 4.282 4.527 -0.011 0.000 0.273 299 F C 0.056 175.898 175.800 0.069 0.000 0.986 299 F CA 0.226 58.252 58.000 0.043 0.000 0.926 299 F CB -1.697 37.231 39.000 -0.120 0.000 0.887 299 F HN 0.248 nan 8.300 nan 0.000 0.816 300 M N -0.381 119.289 119.600 0.117 0.000 2.288 300 M HA 0.193 4.666 4.480 -0.011 0.000 0.334 300 M C 1.034 177.406 176.300 0.120 0.000 1.150 300 M CA -0.221 55.141 55.300 0.103 0.000 1.118 300 M CB 0.928 33.553 32.600 0.042 0.000 1.501 300 M HN 0.130 nan 8.290 nan 0.000 0.462 301 T N 2.217 116.837 114.554 0.110 0.000 2.822 301 T HA 0.115 4.458 4.350 -0.011 0.000 0.288 301 T C 1.066 175.800 174.700 0.057 0.000 0.991 301 T CA 1.568 63.721 62.100 0.089 0.000 1.176 301 T CB -0.138 68.778 68.868 0.080 0.000 0.951 301 T HN 1.016 nan 8.240 nan 0.000 0.526 302 G N 3.170 111.993 108.800 0.039 0.000 2.162 302 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.260 302 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.260 302 G C 0.434 175.348 174.900 0.022 0.000 0.976 302 G CA 0.357 45.469 45.100 0.020 0.000 0.655 302 G HN 1.147 nan 8.290 nan 0.000 0.533 303 S N -0.851 114.866 115.700 0.028 0.000 2.681 303 S HA 0.744 5.207 4.470 -0.011 0.000 0.270 303 S C -0.083 174.496 174.600 -0.034 0.000 1.209 303 S CA -0.298 57.903 58.200 0.000 0.000 0.988 303 S CB 1.763 64.951 63.200 -0.021 0.000 1.006 303 S HN 0.379 nan 8.310 nan 0.000 0.558 304 K N 1.130 121.483 120.400 -0.078 0.000 2.502 304 K HA 0.412 4.725 4.320 -0.011 0.000 0.254 304 K C -1.556 174.916 176.600 -0.213 0.000 0.947 304 K CA -0.569 55.604 56.287 -0.191 0.000 0.834 304 K CB 1.401 33.789 32.500 -0.187 0.000 1.112 304 K HN 0.608 nan 8.250 nan 0.000 0.427 305 D N 1.573 121.824 120.400 -0.249 0.000 2.252 305 D HA 0.332 4.966 4.640 -0.011 0.000 0.245 305 D C -0.522 175.593 176.300 -0.309 0.000 1.009 305 D CA -0.219 53.597 54.000 -0.307 0.000 0.870 305 D CB 2.367 42.964 40.800 -0.337 0.000 1.251 305 D HN 0.257 nan 8.370 nan 0.000 0.460 306 T N 1.476 115.731 114.554 -0.499 0.000 2.841 306 T HA 0.499 4.842 4.350 -0.011 0.000 0.283 306 T C -0.951 173.231 174.700 -0.864 0.000 1.000 306 T CA -0.485 61.368 62.100 -0.412 0.000 0.977 306 T CB 0.672 69.393 68.868 -0.245 0.000 0.979 306 T HN 0.156 nan 8.240 nan 0.000 0.446 307 Y N 0.526 120.637 120.300 -0.316 0.000 2.477 307 Y HA 0.563 5.106 4.550 -0.011 0.000 0.347 307 Y C 0.360 175.719 175.900 -0.903 0.000 0.981 307 Y CA -0.948 56.806 58.100 -0.578 0.000 1.033 307 Y CB 2.337 40.453 38.460 -0.574 0.000 1.245 307 Y HN 0.478 nan 8.280 nan 0.000 0.455 308 T N 3.845 117.880 114.554 -0.864 0.000 2.812 308 T HA 0.593 4.937 4.350 -0.011 0.000 0.282 308 T C -1.288 172.805 174.700 -1.012 0.000 0.990 308 T CA -0.654 60.968 62.100 -0.795 0.000 0.960 308 T CB 0.214 68.823 68.868 -0.432 0.000 0.948 308 T HN 0.229 nan 8.240 nan 0.000 0.438 309 F N 1.958 121.608 119.950 -0.500 0.000 2.482 309 F HA 0.513 5.034 4.527 -0.011 0.000 0.331 309 F C 0.592 176.073 175.800 -0.532 0.000 1.115 309 F CA -1.171 56.321 58.000 -0.846 0.000 0.955 309 F CB 1.441 39.382 39.000 -1.765 0.000 1.136 309 F HN 0.167 nan 8.300 nan 0.000 0.452 310 K N 3.391 123.746 120.400 -0.075 0.000 2.227 310 K HA 0.494 4.807 4.320 -0.011 0.000 0.280 310 K C -0.966 175.891 176.600 0.428 0.000 1.041 310 K CA -0.700 55.671 56.287 0.140 0.000 0.905 310 K CB 0.948 33.539 32.500 0.151 0.000 1.068 310 K HN 0.503 nan 8.250 nan 0.000 0.470 311 L N 3.880 125.324 121.223 0.369 0.000 2.395 311 L HA 0.155 4.489 4.340 -0.011 0.000 0.269 311 L C 1.717 178.763 176.870 0.294 0.000 1.133 311 L CA 0.436 55.554 54.840 0.464 0.000 0.812 311 L CB 0.730 42.990 42.059 0.335 0.000 1.125 311 L HN 0.649 nan 8.230 nan 0.000 0.452 312 K N 1.003 121.543 120.400 0.234 0.000 1.973 312 K HA -0.127 4.187 4.320 -0.011 0.000 0.210 312 K C 0.113 176.778 176.600 0.109 0.000 1.045 312 K CA 1.163 57.531 56.287 0.135 0.000 0.937 312 K CB 0.001 32.539 32.500 0.065 0.000 0.721 312 K HN 0.807 nan 8.250 nan 0.000 0.438 313 D N 0.192 120.651 120.400 0.098 0.000 2.302 313 D HA -0.011 4.622 4.640 -0.011 0.000 0.248 313 D C -0.364 175.990 176.300 0.090 0.000 1.094 313 D CA -0.197 53.851 54.000 0.080 0.000 0.897 313 D CB 1.122 41.961 40.800 0.065 0.000 1.200 313 D HN 0.176 nan 8.370 nan 0.000 0.429 314 E N 1.663 121.907 120.200 0.075 0.000 2.548 314 E HA 0.186 4.529 4.350 -0.011 0.000 0.206 314 E C -0.051 176.585 176.600 0.061 0.000 1.005 314 E CA -0.158 56.285 56.400 0.072 0.000 0.951 314 E CB 0.018 29.758 29.700 0.065 0.000 1.035 314 E HN 0.347 nan 8.360 nan 0.000 0.470 315 N N 0.584 119.318 118.700 0.057 0.000 2.187 315 N HA 0.149 4.882 4.740 -0.011 0.000 0.212 315 N C -0.199 175.342 175.510 0.051 0.000 1.152 315 N CA -0.065 53.015 53.050 0.049 0.000 0.872 315 N CB 1.131 39.644 38.487 0.042 0.000 1.025 315 N HN 0.191 nan 8.380 nan 0.000 0.514 316 L N 1.441 122.701 121.223 0.060 0.000 2.417 316 L HA 0.179 4.512 4.340 -0.011 0.000 0.268 316 L C 0.605 177.510 176.870 0.059 0.000 1.158 316 L CA 0.084 54.961 54.840 0.062 0.000 0.819 316 L CB 0.586 42.691 42.059 0.076 0.000 1.112 316 L HN -0.220 nan 8.230 nan 0.000 0.458 317 K N 1.593 122.025 120.400 0.055 0.000 2.185 317 K HA 0.248 4.562 4.320 -0.011 0.000 0.240 317 K C 0.715 177.348 176.600 0.056 0.000 0.983 317 K CA -0.835 55.482 56.287 0.051 0.000 0.873 317 K CB 1.830 34.356 32.500 0.043 0.000 1.118 317 K HN 0.326 nan 8.250 nan 0.000 0.441 318 I N 2.211 122.814 120.570 0.054 0.000 2.226 318 I HA -0.269 3.894 4.170 -0.011 0.000 0.245 318 I C 1.507 177.658 176.117 0.057 0.000 1.100 318 I CA 1.807 63.142 61.300 0.058 0.000 1.374 318 I CB -0.285 37.747 38.000 0.052 0.000 1.057 318 I HN 0.685 nan 8.210 nan 0.000 0.413 319 D N -0.861 119.568 120.400 0.049 0.000 2.263 319 D HA -0.215 4.418 4.640 -0.011 0.000 0.208 319 D C 1.157 177.485 176.300 0.047 0.000 0.971 319 D CA 1.003 55.031 54.000 0.046 0.000 0.867 319 D CB -0.542 40.282 40.800 0.040 0.000 0.929 319 D HN 0.353 nan 8.370 nan 0.000 0.492 320 D N 1.003 121.432 120.400 0.050 0.000 2.224 320 D HA 0.042 4.675 4.640 -0.011 0.000 0.205 320 D C 0.922 177.255 176.300 0.055 0.000 0.965 320 D CA 0.285 54.315 54.000 0.049 0.000 0.852 320 D CB 0.082 40.912 40.800 0.050 0.000 0.947 320 D HN 0.396 nan 8.370 nan 0.000 0.494 321 I N 1.846 122.453 120.570 0.063 0.000 2.329 321 I HA 0.002 4.165 4.170 -0.011 0.000 0.295 321 I C 1.679 177.836 176.117 0.066 0.000 1.109 321 I CA -0.030 61.310 61.300 0.067 0.000 1.297 321 I CB 0.903 38.949 38.000 0.077 0.000 1.433 321 I HN -0.106 nan 8.210 nan 0.000 0.509 322 Q N 5.280 125.121 119.800 0.067 0.000 2.049 322 Q HA -0.060 4.273 4.340 -0.011 0.000 0.198 322 Q C 0.019 176.073 176.000 0.089 0.000 0.971 322 Q CA 1.366 57.212 55.803 0.070 0.000 0.833 322 Q CB 0.379 29.157 28.738 0.066 0.000 0.896 322 Q HN 0.716 nan 8.270 nan 0.000 0.434 323 N N -1.005 117.768 118.700 0.121 0.000 2.321 323 N HA 0.536 5.270 4.740 -0.011 0.000 0.290 323 N C -1.517 174.062 175.510 0.115 0.000 1.212 323 N CA -0.501 52.652 53.050 0.173 0.000 0.767 323 N CB 2.042 40.697 38.487 0.279 0.000 1.494 323 N HN -0.023 nan 8.380 nan 0.000 0.479 324 M N 0.840 120.504 119.600 0.106 0.000 2.484 324 M HA 0.560 5.033 4.480 -0.011 0.000 0.289 324 M C -1.872 174.445 176.300 0.027 0.000 1.206 324 M CA -0.587 54.581 55.300 -0.218 0.000 0.892 324 M CB 2.342 34.874 32.600 -0.113 0.000 1.712 324 M HN 0.816 nan 8.290 nan 0.000 0.462 325 W N 2.147 123.293 121.300 -0.256 0.000 2.937 325 W HA 0.805 5.458 4.660 -0.011 0.000 0.360 325 W C -2.281 174.204 176.519 -0.057 0.000 1.215 325 W CA -1.062 56.241 57.345 -0.069 0.000 1.183 325 W CB 0.320 29.754 29.460 -0.043 0.000 1.458 325 W HN 0.658 nan 8.180 nan 0.000 0.574 326 I N 0.356 121.176 120.570 0.416 0.000 2.569 326 I HA 0.801 4.964 4.170 -0.011 0.000 0.296 326 I C -0.668 175.718 176.117 0.448 0.000 1.028 326 I CA -1.422 60.084 61.300 0.343 0.000 1.082 326 I CB 2.221 40.385 38.000 0.274 0.000 1.264 326 I HN 0.743 nan 8.210 nan 0.000 0.429 327 R N 4.142 124.881 120.500 0.399 0.000 2.673 327 R HA 0.542 4.875 4.340 -0.011 0.000 0.281 327 R C -1.567 174.914 176.300 0.301 0.000 0.991 327 R CA -0.807 55.497 56.100 0.340 0.000 0.896 327 R CB 2.439 32.944 30.300 0.341 0.000 1.201 327 R HN 0.857 nan 8.270 nan 0.000 0.457 328 K N 2.581 123.113 120.400 0.220 0.000 2.259 328 K HA 0.436 4.750 4.320 -0.011 0.000 0.252 328 K C -1.247 175.488 176.600 0.226 0.000 0.936 328 K CA -0.799 55.593 56.287 0.176 0.000 0.810 328 K CB 1.639 34.195 32.500 0.093 0.000 1.143 328 K HN 0.540 nan 8.250 nan 0.000 0.427 329 R N 3.093 123.768 120.500 0.291 0.000 2.574 329 R HA 0.182 4.515 4.340 -0.011 0.000 0.288 329 R C -0.962 175.541 176.300 0.339 0.000 1.004 329 R CA -0.851 55.434 56.100 0.308 0.000 0.895 329 R CB 1.218 31.745 30.300 0.379 0.000 1.191 329 R HN 0.783 nan 8.270 nan 0.000 0.444 330 K N 2.868 123.415 120.400 0.246 0.000 2.469 330 K HA -0.113 4.201 4.320 -0.011 0.000 0.274 330 K C -0.136 176.665 176.600 0.334 0.000 0.983 330 K CA 0.066 56.488 56.287 0.224 0.000 0.974 330 K CB 0.458 33.044 32.500 0.145 0.000 0.913 330 K HN 0.564 nan 8.250 nan 0.000 0.493 331 Y N 2.222 122.551 120.300 0.049 0.000 2.266 331 Y HA -0.047 4.497 4.550 -0.011 0.000 0.294 331 Y C 1.166 177.111 175.900 0.076 0.000 1.127 331 Y CA 1.430 59.514 58.100 -0.027 0.000 1.140 331 Y CB 0.049 38.364 38.460 -0.241 0.000 1.071 331 Y HN 0.916 nan 8.280 nan 0.000 0.525 332 T N -2.573 111.999 114.554 0.031 0.000 2.849 332 T HA 0.573 4.916 4.350 -0.011 0.000 0.272 332 T C 1.513 176.179 174.700 -0.056 0.000 1.046 332 T CA -0.165 61.898 62.100 -0.063 0.000 0.983 332 T CB 0.432 69.340 68.868 0.066 0.000 1.721 332 T HN 0.112 nan 8.240 nan 0.000 0.594 333 A N -0.221 122.500 122.820 -0.166 0.000 1.968 333 A HA 0.307 4.620 4.320 -0.011 0.000 0.217 333 A C 0.397 177.647 177.584 -0.556 0.000 1.169 333 A CA 0.508 52.273 52.037 -0.453 0.000 0.638 333 A CB -0.918 17.625 19.000 -0.762 0.000 0.812 333 A HN 0.615 nan 8.150 nan 0.000 0.446 334 F N 0.047 120.015 119.950 0.030 0.000 2.411 334 F HA 0.489 5.010 4.527 -0.011 0.000 0.352 334 F C -2.420 173.411 175.800 0.051 0.000 1.123 334 F CA -3.107 54.913 58.000 0.034 0.000 1.044 334 F CB 0.565 39.580 39.000 0.025 0.000 1.135 334 F HN -0.127 nan 8.300 nan 0.000 0.461 335 P HA -0.019 nan 4.420 nan 0.000 0.266 335 P C -0.767 176.626 177.300 0.155 0.000 1.195 335 P CA 0.040 63.231 63.100 0.152 0.000 0.768 335 P CB 0.586 32.358 31.700 0.121 0.000 0.838 336 D N 2.000 122.485 120.400 0.142 0.000 2.454 336 D HA 0.354 4.987 4.640 -0.011 0.000 0.225 336 D C -0.398 176.007 176.300 0.174 0.000 1.081 336 D CA -0.477 53.605 54.000 0.137 0.000 0.864 336 D CB 0.383 41.253 40.800 0.116 0.000 1.040 336 D HN 0.319 nan 8.370 nan 0.000 0.517 337 A N 3.698 126.627 122.820 0.181 0.000 2.561 337 A HA 0.216 4.529 4.320 -0.011 0.000 0.234 337 A C -0.760 177.138 177.584 0.523 0.000 1.055 337 A CA 0.187 52.408 52.037 0.307 0.000 0.756 337 A CB -0.027 19.062 19.000 0.148 0.000 0.986 337 A HN 0.608 nan 8.150 nan 0.000 0.505 338 Y N 1.296 121.802 120.300 0.344 0.000 2.409 338 Y HA 0.547 5.090 4.550 -0.011 0.000 0.343 338 Y C -0.158 175.708 175.900 -0.055 0.000 0.973 338 Y CA -1.119 57.067 58.100 0.144 0.000 1.064 338 Y CB 1.714 40.165 38.460 -0.016 0.000 1.207 338 Y HN 0.639 nan 8.280 nan 0.000 0.452 339 K N 8.956 128.731 120.400 -1.042 0.000 2.530 339 K HA 0.437 4.751 4.320 -0.011 0.000 0.230 339 K C -3.095 172.840 176.600 -1.108 0.000 1.002 339 K CA -2.167 53.390 56.287 -1.216 0.000 1.014 339 K CB 1.084 32.580 32.500 -1.673 0.000 1.286 339 K HN 0.375 nan 8.250 nan 0.000 0.480 340 P HA 0.103 nan 4.420 nan 0.000 0.277 340 P C -0.339 176.734 177.300 -0.379 0.000 1.240 340 P CA -0.113 62.627 63.100 -0.599 0.000 0.798 340 P CB 1.779 33.278 31.700 -0.336 0.000 0.979 341 E N 1.690 121.756 120.200 -0.224 0.000 2.132 341 E HA 0.025 4.368 4.350 -0.011 0.000 0.193 341 E C 0.361 176.907 176.600 -0.089 0.000 0.951 341 E CA 0.184 56.488 56.400 -0.160 0.000 0.843 341 E CB 0.371 30.000 29.700 -0.117 0.000 0.807 341 E HN 0.451 nan 8.360 nan 0.000 0.467 342 N N -0.027 118.644 118.700 -0.049 0.000 2.598 342 N HA 0.234 4.967 4.740 -0.011 0.000 0.263 342 N C -1.901 173.629 175.510 0.032 0.000 1.254 342 N CA -0.506 52.547 53.050 0.004 0.000 0.863 342 N CB 1.980 40.484 38.487 0.029 0.000 1.586 342 N HN 0.145 nan 8.380 nan 0.000 0.491 343 I N 1.383 121.994 120.570 0.069 0.000 2.607 343 I HA 0.430 4.593 4.170 -0.011 0.000 0.290 343 I C -1.328 174.848 176.117 0.099 0.000 1.129 343 I CA -0.574 60.787 61.300 0.100 0.000 1.042 343 I CB 1.428 39.517 38.000 0.149 0.000 1.242 343 I HN 0.413 nan 8.210 nan 0.000 0.421 344 K N 6.284 126.743 120.400 0.098 0.000 2.259 344 K HA 0.688 5.001 4.320 -0.011 0.000 0.252 344 K C -1.474 175.140 176.600 0.024 0.000 0.936 344 K CA -0.829 55.479 56.287 0.035 0.000 0.810 344 K CB 2.842 35.344 32.500 0.003 0.000 1.143 344 K HN 0.328 nan 8.250 nan 0.000 0.427 345 V N 4.346 124.255 119.914 -0.008 0.000 2.448 345 V HA 0.454 4.567 4.120 -0.011 0.000 0.295 345 V C -0.377 175.682 176.094 -0.060 0.000 1.025 345 V CA -0.818 61.477 62.300 -0.009 0.000 0.859 345 V CB 1.430 33.305 31.823 0.087 0.000 0.988 345 V HN 0.626 nan 8.190 nan 0.000 0.431 346 I N 3.797 124.312 120.570 -0.091 0.000 2.404 346 I HA 0.816 4.979 4.170 -0.011 0.000 0.293 346 I C 0.113 176.188 176.117 -0.070 0.000 0.992 346 I CA -0.508 60.728 61.300 -0.106 0.000 1.149 346 I CB 1.931 39.831 38.000 -0.167 0.000 1.315 346 I HN 0.693 nan 8.210 nan 0.000 0.446 347 A N 4.452 127.248 122.820 -0.039 0.000 2.375 347 A HA 0.544 4.858 4.320 -0.011 0.000 0.295 347 A C -0.075 177.508 177.584 -0.001 0.000 1.066 347 A CA -0.549 51.482 52.037 -0.011 0.000 0.722 347 A CB 0.724 19.737 19.000 0.021 0.000 1.206 347 A HN 0.774 nan 8.150 nan 0.000 0.435 348 N N 1.219 119.923 118.700 0.007 0.000 2.727 348 N HA -0.213 4.520 4.740 -0.011 0.000 0.249 348 N C 0.950 176.484 175.510 0.040 0.000 1.048 348 N CA 2.478 55.547 53.050 0.032 0.000 0.714 348 N CB -1.083 37.429 38.487 0.042 0.000 0.959 348 N HN 2.240 nan 8.380 nan 0.000 0.544 349 G N -1.458 107.350 108.800 0.013 0.000 2.143 349 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.248 349 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.248 349 G C -0.059 174.814 174.900 -0.045 0.000 0.991 349 G CA 0.848 45.943 45.100 -0.009 0.000 0.689 349 G HN 0.665 nan 8.290 nan 0.000 0.522 350 K N 0.096 120.476 120.400 -0.033 0.000 2.471 350 K HA 0.633 4.946 4.320 -0.011 0.000 0.252 350 K C -0.031 176.538 176.600 -0.051 0.000 0.938 350 K CA -0.731 55.544 56.287 -0.020 0.000 0.796 350 K CB 2.042 34.547 32.500 0.009 0.000 1.161 350 K HN 0.205 nan 8.250 nan 0.000 0.425 351 V N 6.223 126.088 119.914 -0.082 0.000 2.415 351 V HA 0.027 4.140 4.120 -0.011 0.000 0.267 351 V C 1.157 177.176 176.094 -0.125 0.000 1.042 351 V CA 0.122 62.295 62.300 -0.211 0.000 1.000 351 V CB 0.686 32.156 31.823 -0.590 0.000 1.015 351 V HN 0.740 nan 8.190 nan 0.000 0.478 352 V N 3.769 123.643 119.914 -0.067 0.000 3.471 352 V HA 0.297 4.410 4.120 -0.011 0.000 0.258 352 V C 0.455 176.557 176.094 0.012 0.000 1.192 352 V CA 0.310 62.609 62.300 -0.002 0.000 1.116 352 V CB 0.516 32.356 31.823 0.029 0.000 0.792 352 V HN 0.448 nan 8.190 nan 0.000 0.459 353 V N 1.547 121.453 119.914 -0.014 0.000 2.623 353 V HA 0.586 4.700 4.120 -0.011 0.000 0.304 353 V C -1.669 174.414 176.094 -0.018 0.000 1.054 353 V CA -0.263 62.053 62.300 0.026 0.000 0.882 353 V CB 1.775 33.651 31.823 0.088 0.000 1.002 353 V HN 0.405 nan 8.190 nan 0.000 0.424 354 D N 3.808 124.216 120.400 0.014 0.000 2.408 354 D HA 0.398 5.032 4.640 -0.011 0.000 0.261 354 D C -0.625 175.727 176.300 0.086 0.000 1.190 354 D CA -0.517 53.497 54.000 0.023 0.000 0.910 354 D CB 1.308 42.145 40.800 0.062 0.000 1.097 354 D HN 0.357 nan 8.370 nan 0.000 0.522 355 K N 2.644 123.100 120.400 0.093 0.000 2.367 355 K HA 0.339 4.652 4.320 -0.011 0.000 0.263 355 K C -1.038 175.617 176.600 0.091 0.000 1.000 355 K CA -0.643 55.709 56.287 0.109 0.000 0.891 355 K CB 0.774 33.359 32.500 0.143 0.000 1.117 355 K HN 0.146 nan 8.250 nan 0.000 0.443 356 D N 4.472 124.919 120.400 0.079 0.000 2.302 356 D HA 0.209 4.842 4.640 -0.011 0.000 0.248 356 D C 0.876 177.201 176.300 0.042 0.000 1.094 356 D CA 0.011 54.038 54.000 0.046 0.000 0.897 356 D CB 1.222 42.047 40.800 0.041 0.000 1.200 356 D HN 0.500 nan 8.370 nan 0.000 0.429 357 I N 0.565 121.121 120.570 -0.024 0.000 3.674 357 I HA -0.032 4.131 4.170 -0.011 0.000 0.248 357 I C 0.415 176.468 176.117 -0.107 0.000 1.134 357 I CA -0.300 60.956 61.300 -0.073 0.000 1.519 357 I CB 0.144 37.995 38.000 -0.249 0.000 1.598 357 I HN 0.221 nan 8.210 nan 0.000 0.442 358 N N 3.252 121.840 118.700 -0.186 0.000 2.725 358 N HA -0.160 4.573 4.740 -0.011 0.000 0.251 358 N C -0.775 174.603 175.510 -0.219 0.000 1.031 358 N CA 1.072 53.997 53.050 -0.209 0.000 0.720 358 N CB -0.751 37.665 38.487 -0.118 0.000 0.930 358 N HN 0.596 nan 8.380 nan 0.000 0.543 359 E N -1.250 118.767 120.200 -0.305 0.000 2.412 359 E HA 0.284 4.628 4.350 -0.011 0.000 0.279 359 E C -0.667 175.718 176.600 -0.359 0.000 0.984 359 E CA -0.721 55.546 56.400 -0.222 0.000 0.788 359 E CB 0.945 30.638 29.700 -0.011 0.000 1.277 359 E HN 0.084 nan 8.360 nan 0.000 0.455 360 W N 1.492 122.757 121.300 -0.058 0.000 2.184 360 W HA 0.369 5.022 4.660 -0.011 0.000 0.338 360 W C 0.209 176.723 176.519 -0.009 0.000 1.257 360 W CA -0.150 57.163 57.345 -0.055 0.000 1.243 360 W CB 0.478 29.931 29.460 -0.011 0.000 1.122 360 W HN 0.284 nan 8.180 nan 0.000 0.585 361 I N 3.057 123.789 120.570 0.270 0.000 2.537 361 I HA 0.073 4.236 4.170 -0.011 0.000 0.276 361 I C 0.680 176.967 176.117 0.282 0.000 1.063 361 I CA -0.142 61.301 61.300 0.239 0.000 1.144 361 I CB 0.945 39.069 38.000 0.207 0.000 1.252 361 I HN 0.447 nan 8.210 nan 0.000 0.480 362 S N 2.952 118.801 115.700 0.248 0.000 2.344 362 S HA -0.031 4.432 4.470 -0.011 0.000 0.217 362 S C 1.231 175.921 174.600 0.150 0.000 1.033 362 S CA 1.460 59.769 58.200 0.181 0.000 1.017 362 S CB -0.001 63.263 63.200 0.106 0.000 0.941 362 S HN 0.773 nan 8.310 nan 0.000 0.430 363 G N 1.354 110.232 108.800 0.130 0.000 3.247 363 G HA2 0.318 4.271 3.960 -0.011 0.000 0.163 363 G HA3 0.318 4.271 3.960 -0.011 0.000 0.163 363 G C -0.852 174.118 174.900 0.118 0.000 1.206 363 G CA -0.666 44.502 45.100 0.113 0.000 0.918 363 G HN 0.277 nan 8.290 nan 0.000 0.625 364 N N 1.546 120.303 118.700 0.095 0.000 2.663 364 N HA 0.401 5.135 4.740 -0.011 0.000 0.250 364 N C -0.758 174.797 175.510 0.075 0.000 1.129 364 N CA 0.172 53.278 53.050 0.092 0.000 0.995 364 N CB 0.898 39.427 38.487 0.070 0.000 1.324 364 N HN 0.219 nan 8.380 nan 0.000 0.512 365 S N -0.261 115.498 115.700 0.099 0.000 2.618 365 S HA 0.538 5.002 4.470 -0.011 0.000 0.277 365 S C -0.092 174.575 174.600 0.111 0.000 1.138 365 S CA -0.732 57.519 58.200 0.086 0.000 0.844 365 S CB 2.098 65.363 63.200 0.109 0.000 1.127 365 S HN 0.234 nan 8.310 nan 0.000 0.474 366 T N 1.867 116.458 114.554 0.061 0.000 2.895 366 T HA 0.581 4.924 4.350 -0.011 0.000 0.283 366 T C -1.670 173.118 174.700 0.146 0.000 1.014 366 T CA -0.241 61.896 62.100 0.062 0.000 1.037 366 T CB 0.680 69.446 68.868 -0.170 0.000 1.006 366 T HN 0.520 nan 8.240 nan 0.000 0.468 367 Y N 2.307 122.672 120.300 0.109 0.000 2.322 367 Y HA 0.385 4.929 4.550 -0.011 0.000 0.324 367 Y C -0.521 175.490 175.900 0.184 0.000 1.027 367 Y CA -1.124 57.048 58.100 0.120 0.000 1.179 367 Y CB 0.849 39.388 38.460 0.131 0.000 1.136 367 Y HN 0.576 nan 8.280 nan 0.000 0.449 368 N N 5.371 124.087 118.700 0.027 0.000 2.497 368 N HA 0.210 4.944 4.740 -0.011 0.000 0.268 368 N C 1.007 176.649 175.510 0.220 0.000 1.171 368 N CA 0.225 53.367 53.050 0.153 0.000 0.948 368 N CB 0.641 39.138 38.487 0.017 0.000 1.069 368 N HN 0.757 nan 8.380 nan 0.000 0.460 369 I N -1.226 119.512 120.570 0.279 0.000 4.057 369 I HA 0.378 4.541 4.170 -0.011 0.000 0.334 369 I C 0.438 176.664 176.117 0.182 0.000 1.308 369 I CA 0.197 61.656 61.300 0.266 0.000 1.125 369 I CB 0.191 38.362 38.000 0.286 0.000 1.034 369 I HN 0.285 nan 8.210 nan 0.000 0.401 370 K N 0.000 120.494 120.400 0.156 0.000 2.780 370 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 370 K CA 0.000 56.359 56.287 0.121 0.000 0.838 370 K CB 0.000 32.570 32.500 0.116 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543