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 1mn9_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.066 176.094 -0.047 0.000 1.182 6 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 6 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 7 N N 4.183 122.809 118.700 -0.123 0.000 2.542 7 N HA 0.121 4.861 4.740 -0.000 0.000 0.234 7 N C 0.250 175.721 175.510 -0.066 0.000 1.257 7 N CA -0.218 52.746 53.050 -0.143 0.000 0.883 7 N CB 0.155 38.327 38.487 -0.525 0.000 1.197 7 N HN 0.356 nan 8.380 nan 0.000 0.488 8 K N 0.432 120.814 120.400 -0.030 0.000 2.373 8 K HA 0.082 4.402 4.320 -0.000 0.000 0.200 8 K C 0.300 176.901 176.600 0.001 0.000 1.054 8 K CA -0.025 56.254 56.287 -0.014 0.000 1.065 8 K CB 0.446 32.933 32.500 -0.023 0.000 0.886 8 K HN 0.367 nan 8.250 nan 0.000 0.546 9 E N 1.859 122.065 120.200 0.009 0.000 2.481 9 E HA -0.074 4.276 4.350 -0.000 0.000 0.263 9 E C -0.609 175.985 176.600 -0.010 0.000 0.992 9 E CA 0.605 57.008 56.400 0.004 0.000 0.938 9 E CB 0.508 30.215 29.700 0.011 0.000 0.933 9 E HN 0.013 nan 8.360 nan 0.000 0.453 10 R N 2.038 122.525 120.500 -0.021 0.000 2.795 10 R HA 0.435 4.774 4.340 -0.000 0.000 0.275 10 R C -0.756 175.522 176.300 -0.037 0.000 0.981 10 R CA -0.766 55.312 56.100 -0.037 0.000 0.917 10 R CB 2.327 32.607 30.300 -0.034 0.000 1.202 10 R HN 0.451 nan 8.270 nan 0.000 0.469 11 T N 0.738 115.257 114.554 -0.057 0.000 2.906 11 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 11 T C -1.738 172.969 174.700 0.012 0.000 1.075 11 T CA -0.565 61.517 62.100 -0.030 0.000 1.005 11 T CB 1.063 69.863 68.868 -0.113 0.000 1.136 11 T HN 0.360 nan 8.240 nan 0.000 0.498 12 F N 3.834 123.738 119.950 -0.076 0.000 2.436 12 F HA 0.783 5.310 4.527 -0.000 0.000 0.340 12 F C -1.522 174.209 175.800 -0.115 0.000 1.113 12 F CA -0.895 57.051 58.000 -0.089 0.000 1.022 12 F CB 0.662 39.629 39.000 -0.055 0.000 1.128 12 F HN 0.420 nan 8.300 nan 0.000 0.466 13 L N 5.341 125.951 121.223 -1.021 0.000 2.371 13 L HA 0.898 5.238 4.340 -0.000 0.000 0.262 13 L C -1.039 175.186 176.870 -1.075 0.000 1.006 13 L CA -1.175 53.192 54.840 -0.789 0.000 0.818 13 L CB 2.150 43.940 42.059 -0.449 0.000 1.354 13 L HN 0.778 nan 8.230 nan 0.000 0.415 14 A N 1.836 124.254 122.820 -0.670 0.000 2.437 14 A HA 0.670 4.989 4.320 -0.000 0.000 0.293 14 A C -1.157 176.302 177.584 -0.207 0.000 1.038 14 A CA -0.453 51.271 52.037 -0.522 0.000 0.708 14 A CB 1.683 20.304 19.000 -0.631 0.000 1.251 14 A HN 0.312 nan 8.150 nan 0.000 0.409 15 V N 4.073 123.905 119.914 -0.136 0.000 2.405 15 V HA 0.135 4.254 4.120 -0.000 0.000 0.264 15 V C 0.594 176.673 176.094 -0.025 0.000 1.048 15 V CA -0.151 62.120 62.300 -0.047 0.000 0.966 15 V CB 0.318 32.122 31.823 -0.033 0.000 1.015 15 V HN 0.889 nan 8.190 nan 0.000 0.477 16 K N 5.745 126.165 120.400 0.033 0.000 2.187 16 K HA 0.161 4.481 4.320 -0.000 0.000 0.247 16 K C -1.526 175.082 176.600 0.013 0.000 1.019 16 K CA -1.212 55.111 56.287 0.060 0.000 0.893 16 K CB 0.141 32.776 32.500 0.225 0.000 1.025 16 K HN 0.254 nan 8.250 nan 0.000 0.500 17 P HA -0.277 nan 4.420 nan 0.000 0.216 17 P C 0.698 178.017 177.300 0.032 0.000 1.154 17 P CA 1.699 64.712 63.100 -0.146 0.000 0.865 17 P CB 0.027 31.441 31.700 -0.476 0.000 0.789 18 D N -1.090 119.449 120.400 0.232 0.000 2.117 18 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 18 D C 2.231 178.589 176.300 0.096 0.000 0.987 18 D CA 1.853 55.983 54.000 0.216 0.000 0.829 18 D CB -1.544 39.426 40.800 0.282 0.000 0.961 18 D HN 0.161 nan 8.370 nan 0.000 0.460 19 G N 1.082 109.930 108.800 0.080 0.000 2.459 19 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 19 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 19 G C 1.981 176.868 174.900 -0.021 0.000 1.183 19 G CA 1.628 46.733 45.100 0.007 0.000 0.776 19 G HN 0.298 nan 8.290 nan 0.000 0.552 20 V N 1.646 121.554 119.914 -0.010 0.000 2.332 20 V HA -0.165 3.954 4.120 -0.000 0.000 0.248 20 V C 3.334 179.418 176.094 -0.015 0.000 1.055 20 V CA 2.139 64.427 62.300 -0.020 0.000 1.038 20 V CB -0.907 30.904 31.823 -0.020 0.000 0.651 20 V HN 0.491 nan 8.190 nan 0.000 0.450 21 A N -0.274 122.546 122.820 0.001 0.000 1.969 21 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 21 A C 2.269 179.854 177.584 0.001 0.000 1.169 21 A CA 1.371 53.413 52.037 0.007 0.000 0.635 21 A CB -0.431 18.587 19.000 0.029 0.000 0.810 21 A HN 0.529 nan 8.150 nan 0.000 0.445 22 R N -1.092 119.404 120.500 -0.007 0.000 2.313 22 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 22 R C 0.986 177.255 176.300 -0.052 0.000 0.958 22 R CA 0.449 56.536 56.100 -0.022 0.000 1.047 22 R CB -0.153 30.134 30.300 -0.022 0.000 0.955 22 R HN 0.633 nan 8.270 nan 0.000 0.481 23 G N 1.364 110.133 108.800 -0.052 0.000 2.272 23 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.280 23 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.280 23 G C 0.283 175.119 174.900 -0.107 0.000 1.067 23 G CA -0.122 44.942 45.100 -0.061 0.000 0.902 23 G HN 0.323 nan 8.290 nan 0.000 0.500 24 L N -0.404 120.731 121.223 -0.148 0.000 2.769 24 L HA 0.169 4.509 4.340 -0.000 0.000 0.240 24 L C 2.423 179.206 176.870 -0.145 0.000 1.163 24 L CA -0.259 54.437 54.840 -0.239 0.000 0.962 24 L CB 0.329 42.147 42.059 -0.402 0.000 1.258 24 L HN 0.213 nan 8.230 nan 0.000 0.513 25 V N 0.618 120.487 119.914 -0.076 0.000 2.261 25 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 25 V C 2.626 178.717 176.094 -0.004 0.000 1.047 25 V CA 2.355 64.638 62.300 -0.029 0.000 1.015 25 V CB -1.102 30.713 31.823 -0.014 0.000 0.642 25 V HN 0.585 nan 8.190 nan 0.000 0.446 26 G N -0.222 108.572 108.800 -0.010 0.000 2.459 26 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.217 26 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.217 26 G C 1.475 176.383 174.900 0.013 0.000 1.183 26 G CA 1.229 46.336 45.100 0.011 0.000 0.776 26 G HN 0.559 nan 8.290 nan 0.000 0.552 27 E N 0.753 120.939 120.200 -0.023 0.000 2.065 27 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 27 E C 2.413 179.016 176.600 0.004 0.000 1.016 27 E CA 1.405 57.794 56.400 -0.019 0.000 0.818 27 E CB -0.474 29.170 29.700 -0.093 0.000 0.749 27 E HN 0.533 nan 8.360 nan 0.000 0.453 28 I N 0.144 120.710 120.570 -0.006 0.000 2.179 28 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 28 I C 2.441 178.642 176.117 0.140 0.000 1.088 28 I CA 1.147 62.480 61.300 0.055 0.000 1.357 28 I CB -0.318 37.726 38.000 0.074 0.000 1.051 28 I HN 0.187 nan 8.210 nan 0.000 0.409 29 I N 0.926 121.599 120.570 0.173 0.000 2.163 29 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 29 I C 2.844 179.089 176.117 0.213 0.000 1.085 29 I CA 1.419 62.888 61.300 0.282 0.000 1.347 29 I CB -0.575 37.562 38.000 0.228 0.000 1.044 29 I HN 0.205 nan 8.210 nan 0.000 0.408 30 A N 0.919 123.805 122.820 0.110 0.000 1.948 30 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 30 A C 2.391 179.977 177.584 0.004 0.000 1.177 30 A CA 1.669 53.743 52.037 0.062 0.000 0.636 30 A CB -0.617 18.404 19.000 0.035 0.000 0.815 30 A HN 0.371 nan 8.150 nan 0.000 0.449 31 R N -2.020 118.440 120.500 -0.067 0.000 2.066 31 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 31 R C 1.989 178.120 176.300 -0.281 0.000 1.131 31 R CA 1.738 57.713 56.100 -0.209 0.000 0.955 31 R CB -0.508 29.587 30.300 -0.342 0.000 0.851 31 R HN 0.663 nan 8.270 nan 0.000 0.432 32 Y N 1.222 121.439 120.300 -0.139 0.000 2.293 32 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 32 Y C 2.192 178.020 175.900 -0.119 0.000 1.137 32 Y CA 0.990 58.930 58.100 -0.266 0.000 1.202 32 Y CB -0.152 37.726 38.460 -0.971 0.000 0.990 32 Y HN 0.133 nan 8.280 nan 0.000 0.537 33 E N 0.202 120.484 120.200 0.137 0.000 2.072 33 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 33 E C 1.969 178.589 176.600 0.034 0.000 0.985 33 E CA 1.083 57.583 56.400 0.166 0.000 0.801 33 E CB -0.119 29.681 29.700 0.165 0.000 0.750 33 E HN 0.434 nan 8.360 nan 0.000 0.452 34 K N 0.774 121.161 120.400 -0.021 0.000 2.147 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 34 K C 2.076 178.597 176.600 -0.132 0.000 1.049 34 K CA 0.944 57.190 56.287 -0.068 0.000 0.936 34 K CB -0.006 32.450 32.500 -0.073 0.000 0.722 34 K HN -0.151 nan 8.250 nan 0.000 0.446 35 K N -0.301 119.989 120.400 -0.183 0.000 2.217 35 K HA -0.090 4.229 4.320 -0.000 0.000 0.202 35 K C 1.038 177.363 176.600 -0.459 0.000 1.051 35 K CA 1.509 57.601 56.287 -0.324 0.000 0.952 35 K CB 0.215 32.493 32.500 -0.369 0.000 0.736 35 K HN 0.279 nan 8.250 nan 0.000 0.453 36 G N -1.708 106.897 108.800 -0.325 0.000 2.255 36 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.196 36 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.196 36 G C -0.108 174.713 174.900 -0.132 0.000 0.998 36 G CA -0.142 44.794 45.100 -0.274 0.000 0.656 36 G HN 0.117 nan 8.290 nan 0.000 0.490 37 F N 1.056 121.072 119.950 0.110 0.000 2.496 37 F HA 0.541 5.068 4.527 -0.000 0.000 0.344 37 F C 1.043 177.048 175.800 0.342 0.000 1.155 37 F CA -0.653 57.479 58.000 0.219 0.000 1.302 37 F CB 1.004 40.109 39.000 0.175 0.000 1.159 37 F HN -0.026 nan 8.300 nan 0.000 0.595 38 V N 3.923 124.150 119.914 0.523 0.000 2.472 38 V HA 0.253 4.373 4.120 -0.000 0.000 0.290 38 V C -0.397 175.756 176.094 0.099 0.000 1.037 38 V CA -0.939 61.537 62.300 0.292 0.000 0.908 38 V CB 1.714 33.639 31.823 0.170 0.000 0.985 38 V HN 0.470 nan 8.190 nan 0.000 0.454 39 L N 5.999 127.145 121.223 -0.129 0.000 2.325 39 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 39 L C 0.825 177.503 176.870 -0.321 0.000 1.089 39 L CA 0.554 55.070 54.840 -0.541 0.000 0.836 39 L CB 1.275 43.056 42.059 -0.463 0.000 1.184 39 L HN 0.629 nan 8.230 nan 0.000 0.444 40 V N 1.834 121.533 119.914 -0.358 0.000 3.431 40 V HA 0.622 4.742 4.120 -0.000 0.000 0.253 40 V C 0.693 176.600 176.094 -0.311 0.000 1.184 40 V CA 0.631 62.780 62.300 -0.252 0.000 1.104 40 V CB -0.093 31.610 31.823 -0.200 0.000 0.799 40 V HN 0.733 nan 8.190 nan 0.000 0.462 41 G N 0.523 109.054 108.800 -0.447 0.000 2.731 41 G HA2 0.663 4.622 3.960 -0.000 0.000 0.298 41 G HA3 0.663 4.622 3.960 -0.000 0.000 0.298 41 G C -2.097 172.606 174.900 -0.329 0.000 1.424 41 G CA -0.518 44.266 45.100 -0.526 0.000 1.029 41 G HN 0.441 nan 8.290 nan 0.000 0.518 42 L N 1.556 122.783 121.223 0.005 0.000 2.565 42 L HA 0.864 5.204 4.340 -0.000 0.000 0.261 42 L C -0.916 176.080 176.870 0.210 0.000 0.932 42 L CA -0.583 54.319 54.840 0.104 0.000 0.878 42 L CB 1.944 43.986 42.059 -0.028 0.000 1.333 42 L HN 0.884 nan 8.230 nan 0.000 0.409 43 K N 3.153 123.676 120.400 0.204 0.000 2.625 43 K HA 0.460 4.779 4.320 -0.000 0.000 0.284 43 K C -2.032 174.603 176.600 0.058 0.000 0.984 43 K CA -0.945 55.409 56.287 0.111 0.000 0.865 43 K CB 1.570 34.128 32.500 0.096 0.000 1.468 43 K HN 0.606 nan 8.250 nan 0.000 0.407 44 Q N 2.393 122.212 119.800 0.033 0.000 2.312 44 Q HA 0.681 5.021 4.340 -0.000 0.000 0.263 44 Q C -1.264 174.746 176.000 0.016 0.000 0.995 44 Q CA -0.876 54.940 55.803 0.022 0.000 0.853 44 Q CB 1.347 30.092 28.738 0.012 0.000 1.300 44 Q HN 0.690 nan 8.270 nan 0.000 0.448 45 L N -0.635 120.603 121.223 0.025 0.000 2.801 45 L HA 0.715 5.055 4.340 -0.000 0.000 0.264 45 L C -1.547 175.332 176.870 0.015 0.000 1.086 45 L CA -1.151 53.697 54.840 0.013 0.000 0.920 45 L CB 1.546 43.609 42.059 0.007 0.000 1.529 45 L HN 0.251 nan 8.230 nan 0.000 0.399 46 V N 0.674 120.582 119.914 -0.011 0.000 2.284 46 V HA 0.438 4.558 4.120 -0.000 0.000 0.274 46 V C -2.183 173.886 176.094 -0.041 0.000 1.023 46 V CA -1.305 60.983 62.300 -0.021 0.000 0.808 46 V CB 0.570 32.374 31.823 -0.033 0.000 1.035 46 V HN 0.641 nan 8.190 nan 0.000 0.445 47 P HA 0.026 nan 4.420 nan 0.000 0.264 47 P C 0.330 177.568 177.300 -0.104 0.000 1.173 47 P CA 0.562 63.603 63.100 -0.099 0.000 0.761 47 P CB 0.239 31.929 31.700 -0.017 0.000 0.794 48 T N -0.767 113.696 114.554 -0.151 0.000 2.928 48 T HA 0.268 4.617 4.350 -0.000 0.000 0.284 48 T C 1.085 175.730 174.700 -0.092 0.000 1.008 48 T CA -0.922 61.112 62.100 -0.109 0.000 1.057 48 T CB 1.320 70.115 68.868 -0.121 0.000 1.018 48 T HN 0.296 nan 8.240 nan 0.000 0.493 49 K N 0.913 121.282 120.400 -0.052 0.000 2.218 49 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 49 K C 0.999 177.586 176.600 -0.022 0.000 1.046 49 K CA 1.988 58.260 56.287 -0.024 0.000 0.933 49 K CB -0.270 32.227 32.500 -0.005 0.000 0.728 49 K HN 0.719 nan 8.250 nan 0.000 0.454 50 D N 0.443 120.812 120.400 -0.052 0.000 2.077 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 50 D C 1.714 177.961 176.300 -0.089 0.000 0.983 50 D CA 1.147 55.114 54.000 -0.056 0.000 0.841 50 D CB -0.251 40.501 40.800 -0.081 0.000 0.992 50 D HN 0.047 nan 8.370 nan 0.000 0.450 51 L N 0.837 121.946 121.223 -0.190 0.000 2.034 51 L HA -0.267 4.072 4.340 -0.000 0.000 0.217 51 L C 2.030 178.764 176.870 -0.227 0.000 1.077 51 L CA 2.099 56.735 54.840 -0.341 0.000 0.769 51 L CB -0.878 40.836 42.059 -0.576 0.000 0.890 51 L HN 0.085 nan 8.230 nan 0.000 0.435 52 A N -0.739 122.011 122.820 -0.117 0.000 1.859 52 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 52 A C 2.141 179.814 177.584 0.149 0.000 1.198 52 A CA 2.117 54.177 52.037 0.039 0.000 0.629 52 A CB -0.819 18.209 19.000 0.046 0.000 0.830 52 A HN 0.652 nan 8.150 nan 0.000 0.446 53 E N -0.057 120.229 120.200 0.143 0.000 2.150 53 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 53 E C 2.302 179.071 176.600 0.281 0.000 0.985 53 E CA 1.208 57.802 56.400 0.323 0.000 0.814 53 E CB -0.183 29.712 29.700 0.324 0.000 0.752 53 E HN 0.604 nan 8.360 nan 0.000 0.466 54 S N 0.368 116.142 115.700 0.123 0.000 2.355 54 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 54 S C 1.828 176.483 174.600 0.092 0.000 1.031 54 S CA 1.424 59.662 58.200 0.064 0.000 0.993 54 S CB -0.349 62.830 63.200 -0.035 0.000 0.859 54 S HN 0.368 nan 8.310 nan 0.000 0.453 55 H N 0.544 119.603 119.070 -0.018 0.000 2.270 55 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 55 H C 0.645 175.995 175.328 0.037 0.000 1.077 55 H CA 1.666 57.696 56.048 -0.029 0.000 1.294 55 H CB -0.343 29.373 29.762 -0.077 0.000 1.371 55 H HN 0.377 nan 8.280 nan 0.000 0.491 56 Y N 0.518 120.976 120.300 0.263 0.000 2.627 56 Y HA 0.344 4.894 4.550 -0.001 0.000 0.339 56 Y C 1.923 178.076 175.900 0.421 0.000 1.137 56 Y CA 0.154 58.458 58.100 0.341 0.000 1.361 56 Y CB -0.851 37.882 38.460 0.455 0.000 1.180 56 Y HN 0.394 nan 8.280 nan 0.000 0.512 57 A N 0.603 123.613 122.820 0.317 0.000 1.958 57 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 57 A C 2.151 179.740 177.584 0.009 0.000 1.178 57 A CA 2.117 54.247 52.037 0.155 0.000 0.642 57 A CB -0.504 18.530 19.000 0.057 0.000 0.816 57 A HN 0.684 nan 8.150 nan 0.000 0.453 58 E N -1.326 118.843 120.200 -0.053 0.000 2.463 58 E HA -0.190 4.159 4.350 -0.000 0.000 0.201 58 E C 0.766 177.142 176.600 -0.374 0.000 1.045 58 E CA 1.274 57.529 56.400 -0.242 0.000 0.872 58 E CB -0.371 29.133 29.700 -0.327 0.000 0.797 58 E HN 0.796 nan 8.360 nan 0.000 0.538 59 H N 0.769 119.895 119.070 0.093 0.000 2.674 59 H HA 0.146 4.702 4.556 -0.001 0.000 0.274 59 H C 1.032 176.160 175.328 -0.334 0.000 1.121 59 H CA 0.409 56.460 56.048 0.005 0.000 1.132 59 H CB 0.446 30.343 29.762 0.225 0.000 1.606 59 H HN 0.303 nan 8.280 nan 0.000 0.558 60 K N 1.026 120.981 120.400 -0.742 0.000 2.366 60 K HA -0.155 4.164 4.320 -0.000 0.000 0.202 60 K C 0.856 177.000 176.600 -0.761 0.000 1.045 60 K CA 1.453 56.793 56.287 -1.579 0.000 0.934 60 K CB 0.128 32.036 32.500 -0.987 0.000 0.746 60 K HN 0.372 nan 8.250 nan 0.000 0.470 61 E N 0.604 120.561 120.200 -0.404 0.000 2.330 61 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 61 E C 0.219 176.699 176.600 -0.200 0.000 0.922 61 E CA -0.370 55.887 56.400 -0.238 0.000 0.935 61 E CB 0.284 29.884 29.700 -0.166 0.000 0.917 61 E HN 0.090 nan 8.360 nan 0.000 0.491 62 R N 2.805 123.146 120.500 -0.265 0.000 2.585 62 R HA -0.026 4.314 4.340 -0.000 0.000 0.275 62 R C -1.631 174.434 176.300 -0.391 0.000 1.018 62 R CA -0.768 55.105 56.100 -0.378 0.000 1.072 62 R CB 0.265 30.118 30.300 -0.745 0.000 0.953 62 R HN -0.001 nan 8.270 nan 0.000 0.419 63 P HA -0.174 nan 4.420 nan 0.000 0.231 63 P C 0.006 177.323 177.300 0.029 0.000 1.154 63 P CA 1.234 64.307 63.100 -0.045 0.000 0.762 63 P CB -0.079 31.638 31.700 0.029 0.000 0.790 64 F N -4.923 115.070 119.950 0.071 0.000 2.746 64 F HA 0.351 4.878 4.527 -0.000 0.000 0.313 64 F C 1.724 177.557 175.800 0.055 0.000 1.095 64 F CA -1.073 56.943 58.000 0.028 0.000 1.224 64 F CB -1.266 37.710 39.000 -0.040 0.000 1.060 64 F HN -0.308 nan 8.300 nan 0.000 0.584 65 F N 2.551 122.322 119.950 -0.298 0.000 2.236 65 F HA 0.029 4.555 4.527 -0.001 0.000 0.302 65 F C 2.140 177.971 175.800 0.052 0.000 1.073 65 F CA 1.438 59.385 58.000 -0.088 0.000 1.336 65 F CB -0.622 38.295 39.000 -0.139 0.000 1.040 65 F HN 0.107 nan 8.300 nan 0.000 0.507 66 G N -0.226 108.653 108.800 0.131 0.000 2.637 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 66 G C 1.936 176.844 174.900 0.014 0.000 1.289 66 G CA 0.665 45.808 45.100 0.072 0.000 0.816 66 G HN 0.538 nan 8.290 nan 0.000 0.580 67 G N 0.379 109.214 108.800 0.058 0.000 2.475 67 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 67 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 67 G C 1.726 176.673 174.900 0.078 0.000 1.125 67 G CA 1.214 46.352 45.100 0.063 0.000 0.755 67 G HN 0.393 nan 8.290 nan 0.000 0.565 68 L N 0.953 122.203 121.223 0.046 0.000 1.943 68 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 68 L C 2.989 179.900 176.870 0.068 0.000 1.074 68 L CA 1.841 56.700 54.840 0.031 0.000 0.759 68 L CB -0.963 41.052 42.059 -0.074 0.000 0.888 68 L HN 0.087 nan 8.230 nan 0.000 0.433 69 V N -0.564 119.282 119.914 -0.113 0.000 2.380 69 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 69 V C 2.812 178.917 176.094 0.018 0.000 1.063 69 V CA 1.827 64.085 62.300 -0.070 0.000 1.055 69 V CB -1.164 30.472 31.823 -0.312 0.000 0.657 69 V HN 0.705 nan 8.190 nan 0.000 0.455 70 S N -0.167 115.551 115.700 0.030 0.000 2.354 70 S HA -0.254 4.216 4.470 -0.000 0.000 0.219 70 S C 1.944 176.611 174.600 0.112 0.000 1.035 70 S CA 2.130 60.369 58.200 0.066 0.000 1.037 70 S CB -0.488 62.758 63.200 0.077 0.000 0.956 70 S HN 0.574 nan 8.310 nan 0.000 0.428 71 F N 1.922 121.881 119.950 0.015 0.000 2.069 71 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 71 F C 1.917 177.752 175.800 0.058 0.000 1.113 71 F CA 1.666 59.684 58.000 0.029 0.000 1.214 71 F CB -0.918 38.095 39.000 0.021 0.000 0.978 71 F HN 0.303 nan 8.300 nan 0.000 0.474 72 I N 0.771 121.318 120.570 -0.038 0.000 2.730 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.266 72 I C 1.659 177.714 176.117 -0.104 0.000 1.228 72 I CA 2.116 63.370 61.300 -0.078 0.000 1.445 72 I CB -0.792 37.371 38.000 0.272 0.000 1.102 72 I HN 0.509 nan 8.210 nan 0.000 0.464 73 T N -4.546 109.947 114.554 -0.102 0.000 3.091 73 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 73 T C 1.421 176.067 174.700 -0.089 0.000 0.996 73 T CA 0.292 62.349 62.100 -0.073 0.000 0.897 73 T CB -0.609 68.240 68.868 -0.032 0.000 1.109 73 T HN 0.331 nan 8.240 nan 0.000 0.534 74 S N 0.357 115.972 115.700 -0.142 0.000 2.607 74 S HA 0.535 5.004 4.470 -0.000 0.000 0.224 74 S C 1.076 175.616 174.600 -0.099 0.000 0.969 74 S CA 0.146 58.291 58.200 -0.092 0.000 0.927 74 S CB -0.114 63.051 63.200 -0.058 0.000 0.772 74 S HN 0.972 nan 8.310 nan 0.000 0.533 75 G N 1.034 109.753 108.800 -0.135 0.000 2.430 75 G HA2 0.502 4.462 3.960 -0.000 0.000 0.300 75 G HA3 0.502 4.462 3.960 -0.000 0.000 0.300 75 G C -3.483 171.365 174.900 -0.088 0.000 1.330 75 G CA -1.069 43.972 45.100 -0.097 0.000 0.813 75 G HN 0.055 nan 8.290 nan 0.000 0.487 76 P HA 0.393 nan 4.420 nan 0.000 0.268 76 P C -0.706 176.572 177.300 -0.037 0.000 1.208 76 P CA 0.003 63.083 63.100 -0.034 0.000 0.777 76 P CB 1.614 33.301 31.700 -0.023 0.000 0.875 77 V N 2.591 122.502 119.914 -0.005 0.000 2.733 77 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 77 V C -0.206 175.890 176.094 0.002 0.000 1.084 77 V CA -0.857 61.441 62.300 -0.002 0.000 0.905 77 V CB 2.490 34.342 31.823 0.049 0.000 1.010 77 V HN 0.461 nan 8.190 nan 0.000 0.424 78 V N 5.552 125.447 119.914 -0.030 0.000 2.311 78 V HA 0.879 4.999 4.120 -0.000 0.000 0.275 78 V C 0.386 176.431 176.094 -0.081 0.000 1.022 78 V CA -0.030 62.255 62.300 -0.024 0.000 0.830 78 V CB 0.910 32.725 31.823 -0.012 0.000 1.012 78 V HN 1.116 nan 8.190 nan 0.000 0.452 79 A N 8.444 131.230 122.820 -0.056 0.000 2.316 79 A HA 0.956 5.276 4.320 -0.000 0.000 0.284 79 A C -0.127 177.511 177.584 0.089 0.000 1.115 79 A CA -0.368 51.592 52.037 -0.128 0.000 0.812 79 A CB 0.858 19.856 19.000 -0.004 0.000 1.064 79 A HN 1.506 nan 8.150 nan 0.000 0.489 80 M N 0.252 119.798 119.600 -0.090 0.000 2.603 80 M HA 0.697 5.177 4.480 -0.000 0.000 0.275 80 M C -1.963 174.164 176.300 -0.289 0.000 1.226 80 M CA -0.791 54.442 55.300 -0.112 0.000 0.870 80 M CB 1.916 34.413 32.600 -0.173 0.000 1.716 80 M HN 0.242 nan 8.290 nan 0.000 0.482 81 V N 1.851 121.495 119.914 -0.450 0.000 2.531 81 V HA 0.624 4.743 4.120 -0.000 0.000 0.301 81 V C -1.425 174.393 176.094 -0.459 0.000 1.034 81 V CA -0.291 61.781 62.300 -0.380 0.000 0.865 81 V CB 1.782 33.333 31.823 -0.454 0.000 0.995 81 V HN 0.740 nan 8.190 nan 0.000 0.424 82 F N 2.311 122.111 119.950 -0.250 0.000 2.492 82 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 82 F C 0.302 176.000 175.800 -0.169 0.000 1.079 82 F CA -0.431 57.450 58.000 -0.198 0.000 0.967 82 F CB 1.935 40.760 39.000 -0.292 0.000 1.169 82 F HN 0.502 nan 8.300 nan 0.000 0.472 83 E N 1.539 121.817 120.200 0.129 0.000 2.222 83 E HA 0.722 5.071 4.350 -0.000 0.000 0.267 83 E C -0.769 175.978 176.600 0.245 0.000 0.884 83 E CA -0.694 55.764 56.400 0.096 0.000 0.764 83 E CB 2.033 31.763 29.700 0.050 0.000 1.169 83 E HN 0.855 nan 8.360 nan 0.000 0.413 84 G N 2.849 111.781 108.800 0.219 0.000 2.340 84 G HA2 0.025 3.985 3.960 -0.000 0.000 0.298 84 G HA3 0.025 3.985 3.960 -0.000 0.000 0.298 84 G C -1.421 173.681 174.900 0.337 0.000 1.498 84 G CA -1.022 44.340 45.100 0.437 0.000 0.847 84 G HN 0.456 nan 8.290 nan 0.000 0.594 85 K N 0.410 121.049 120.400 0.398 0.000 2.405 85 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 85 K C 1.346 178.120 176.600 0.290 0.000 1.099 85 K CA 1.295 57.751 56.287 0.282 0.000 1.120 85 K CB -0.328 32.379 32.500 0.345 0.000 0.877 85 K HN 2.097 nan 8.250 nan 0.000 0.472 86 G N 3.112 112.007 108.800 0.160 0.000 2.283 86 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 86 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 86 G C 0.610 175.563 174.900 0.089 0.000 1.029 86 G CA 0.380 45.553 45.100 0.121 0.000 0.840 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 V N -0.532 119.354 119.914 -0.047 0.000 2.407 87 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 87 V C 2.749 178.655 176.094 -0.313 0.000 1.055 87 V CA 2.785 64.786 62.300 -0.498 0.000 1.049 87 V CB -0.139 31.229 31.823 -0.758 0.000 0.662 87 V HN 0.449 nan 8.190 nan 0.000 0.455 88 V N 0.566 120.394 119.914 -0.143 0.000 2.287 88 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 88 V C 2.795 178.872 176.094 -0.028 0.000 1.053 88 V CA 2.307 64.561 62.300 -0.077 0.000 1.027 88 V CB -1.295 30.514 31.823 -0.023 0.000 0.646 88 V HN 0.652 nan 8.190 nan 0.000 0.447 89 A N -1.090 121.734 122.820 0.006 0.000 1.897 89 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 89 A C 2.530 180.151 177.584 0.062 0.000 1.181 89 A CA 1.944 54.005 52.037 0.039 0.000 0.620 89 A CB -0.717 18.312 19.000 0.050 0.000 0.821 89 A HN 0.445 nan 8.150 nan 0.000 0.443 90 S N -0.363 115.391 115.700 0.090 0.000 2.368 90 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 90 S C 2.205 176.909 174.600 0.173 0.000 1.030 90 S CA 1.516 59.819 58.200 0.172 0.000 0.999 90 S CB -0.454 62.973 63.200 0.378 0.000 0.844 90 S HN 0.780 nan 8.310 nan 0.000 0.459 91 A N 2.064 124.941 122.820 0.095 0.000 1.908 91 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 91 A C 2.255 179.932 177.584 0.155 0.000 1.181 91 A CA 1.264 53.406 52.037 0.176 0.000 0.627 91 A CB -0.559 18.366 19.000 -0.124 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.445 92 R N -1.245 119.303 120.500 0.080 0.000 2.081 92 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 92 R C 2.098 178.445 176.300 0.077 0.000 1.131 92 R CA 1.379 57.525 56.100 0.076 0.000 0.960 92 R CB -0.849 29.486 30.300 0.059 0.000 0.856 92 R HN 0.492 nan 8.270 nan 0.000 0.436 93 L N 1.141 122.409 121.223 0.075 0.000 2.042 93 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 93 L C 2.216 179.114 176.870 0.046 0.000 1.076 93 L CA 1.738 56.613 54.840 0.057 0.000 0.749 93 L CB -0.332 41.762 42.059 0.059 0.000 0.893 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 M N -1.674 117.963 119.600 0.062 0.000 2.394 94 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 94 M C 2.048 178.361 176.300 0.021 0.000 1.073 94 M CA 1.304 56.608 55.300 0.007 0.000 1.111 94 M CB -0.191 32.373 32.600 -0.061 0.000 1.401 94 M HN 0.269 nan 8.290 nan 0.000 0.448 95 I N -0.532 120.084 120.570 0.077 0.000 2.400 95 I HA 0.029 4.199 4.170 -0.000 0.000 0.248 95 I C 1.409 177.558 176.117 0.053 0.000 1.109 95 I CA 0.870 62.221 61.300 0.085 0.000 1.425 95 I CB -0.266 37.798 38.000 0.106 0.000 1.094 95 I HN 0.474 nan 8.210 nan 0.000 0.425 96 G N 0.465 109.289 108.800 0.040 0.000 2.378 96 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.198 96 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.198 96 G C -0.518 174.398 174.900 0.027 0.000 1.223 96 G CA -0.313 44.801 45.100 0.023 0.000 1.088 96 G HN 0.319 nan 8.290 nan 0.000 0.530 97 V N -2.874 117.049 119.914 0.016 0.000 3.193 97 V HA 0.826 4.946 4.120 -0.000 0.000 0.320 97 V C 1.638 177.736 176.094 0.006 0.000 1.112 97 V CA 0.826 63.134 62.300 0.014 0.000 1.026 97 V CB 0.851 32.678 31.823 0.006 0.000 1.128 97 V HN 1.293 nan 8.190 nan 0.000 0.452 98 T N 0.869 115.421 114.554 -0.003 0.000 2.699 98 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 98 T C 0.929 175.601 174.700 -0.047 0.000 1.036 98 T CA 2.363 64.445 62.100 -0.030 0.000 1.147 98 T CB -0.575 68.261 68.868 -0.054 0.000 0.862 98 T HN 0.848 nan 8.240 nan 0.000 0.446 99 N N 1.378 120.054 118.700 -0.040 0.000 2.420 99 N HA 0.107 4.846 4.740 -0.000 0.000 0.249 99 N C -2.248 173.246 175.510 -0.028 0.000 1.033 99 N CA -1.958 51.066 53.050 -0.044 0.000 0.944 99 N CB 1.670 40.133 38.487 -0.041 0.000 1.113 99 N HN -0.069 nan 8.380 nan 0.000 0.502 100 P HA -0.180 nan 4.420 nan 0.000 0.216 100 P C 1.179 178.467 177.300 -0.020 0.000 1.150 100 P CA 1.076 64.169 63.100 -0.013 0.000 0.843 100 P CB 0.272 31.969 31.700 -0.005 0.000 0.787 101 L N -1.552 119.656 121.223 -0.024 0.000 2.191 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 101 L C 2.105 178.961 176.870 -0.024 0.000 1.103 101 L CA 1.371 56.196 54.840 -0.025 0.000 0.769 101 L CB -0.803 41.241 42.059 -0.025 0.000 0.908 101 L HN -0.023 nan 8.230 nan 0.000 0.438 102 A N -1.526 121.281 122.820 -0.022 0.000 2.275 102 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 102 A C 0.996 178.570 177.584 -0.018 0.000 1.201 102 A CA -0.065 51.960 52.037 -0.019 0.000 0.843 102 A CB 0.006 18.996 19.000 -0.016 0.000 0.873 102 A HN 0.220 nan 8.150 nan 0.000 0.492 103 S N 0.879 116.567 115.700 -0.020 0.000 2.537 103 S HA 0.554 5.023 4.470 -0.000 0.000 0.275 103 S C 0.554 175.136 174.600 -0.031 0.000 1.272 103 S CA -0.187 58.002 58.200 -0.020 0.000 1.050 103 S CB 1.180 64.371 63.200 -0.015 0.000 0.961 103 S HN 0.649 nan 8.310 nan 0.000 0.496 104 A N 4.735 127.537 122.820 -0.030 0.000 2.445 104 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 104 A C -2.448 175.102 177.584 -0.058 0.000 1.075 104 A CA -1.158 50.855 52.037 -0.039 0.000 0.777 104 A CB -0.561 18.420 19.000 -0.031 0.000 1.013 104 A HN 0.479 nan 8.150 nan 0.000 0.493 105 P HA 0.330 nan 4.420 nan 0.000 0.268 105 P C 1.044 178.290 177.300 -0.090 0.000 1.205 105 P CA 1.609 64.654 63.100 -0.091 0.000 0.771 105 P CB 0.846 32.498 31.700 -0.079 0.000 0.858 106 G N 1.229 109.959 108.800 -0.118 0.000 2.284 106 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 106 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 106 G C 0.367 175.210 174.900 -0.096 0.000 1.009 106 G CA 0.228 45.267 45.100 -0.101 0.000 0.625 106 G HN 0.801 nan 8.290 nan 0.000 0.501 107 S N 0.353 116.003 115.700 -0.084 0.000 2.652 107 S HA 0.729 5.198 4.470 -0.000 0.000 0.270 107 S C 1.600 176.168 174.600 -0.052 0.000 1.243 107 S CA -0.179 57.988 58.200 -0.055 0.000 0.999 107 S CB 1.597 64.779 63.200 -0.030 0.000 0.973 107 S HN 0.372 nan 8.310 nan 0.000 0.544 108 I N 0.822 121.400 120.570 0.014 0.000 2.142 108 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 108 I C 2.958 179.162 176.117 0.145 0.000 1.078 108 I CA 1.377 62.755 61.300 0.130 0.000 1.343 108 I CB -0.405 37.694 38.000 0.165 0.000 1.046 108 I HN 0.686 nan 8.210 nan 0.000 0.405 109 R N 0.698 121.251 120.500 0.089 0.000 2.092 109 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 109 R C 2.435 178.739 176.300 0.007 0.000 1.119 109 R CA 1.326 57.469 56.100 0.072 0.000 0.970 109 R CB -0.663 29.665 30.300 0.047 0.000 0.864 109 R HN 0.467 nan 8.270 nan 0.000 0.440 110 G N 0.967 109.745 108.800 -0.038 0.000 2.450 110 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 110 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 110 G C 0.805 175.612 174.900 -0.155 0.000 1.130 110 G CA 0.990 46.043 45.100 -0.078 0.000 0.760 110 G HN 0.239 nan 8.290 nan 0.000 0.557 111 D N -0.649 119.580 120.400 -0.285 0.000 2.327 111 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 111 D C 1.285 177.160 176.300 -0.708 0.000 0.989 111 D CA 0.396 54.048 54.000 -0.579 0.000 0.873 111 D CB 0.108 40.347 40.800 -0.935 0.000 0.955 111 D HN 0.422 nan 8.370 nan 0.000 0.515 112 F N -0.104 119.840 119.950 -0.011 0.000 2.789 112 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 112 F C 1.396 177.194 175.800 -0.005 0.000 1.079 112 F CA -0.416 57.581 58.000 -0.005 0.000 1.205 112 F CB 0.497 39.497 39.000 0.001 0.000 1.046 112 F HN -0.216 nan 8.300 nan 0.000 0.586 113 G N -0.011 108.871 108.800 0.137 0.000 2.537 113 G HA2 0.532 4.492 3.960 -0.000 0.000 0.323 113 G HA3 0.532 4.492 3.960 -0.000 0.000 0.323 113 G C 0.154 175.069 174.900 0.026 0.000 1.207 113 G CA 0.058 45.205 45.100 0.078 0.000 0.976 113 G HN 0.050 nan 8.290 nan 0.000 0.487 114 V N -3.677 116.242 119.914 0.007 0.000 3.359 114 V HA 0.355 4.475 4.120 -0.000 0.000 0.270 114 V C -0.119 175.957 176.094 -0.029 0.000 1.583 114 V CA 0.366 62.659 62.300 -0.011 0.000 1.019 114 V CB 0.701 32.519 31.823 -0.008 0.000 0.831 114 V HN 0.524 nan 8.190 nan 0.000 0.426 115 D N 0.423 120.798 120.400 -0.041 0.000 2.375 115 D HA 0.428 5.067 4.640 -0.000 0.000 0.247 115 D C 1.003 177.247 176.300 -0.094 0.000 1.061 115 D CA -0.121 53.837 54.000 -0.070 0.000 0.834 115 D CB 2.912 43.662 40.800 -0.084 0.000 1.247 115 D HN -0.059 nan 8.370 nan 0.000 0.489 116 V N 3.565 123.413 119.914 -0.110 0.000 2.469 116 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 116 V C 2.299 178.275 176.094 -0.196 0.000 1.064 116 V CA 2.211 64.425 62.300 -0.143 0.000 1.066 116 V CB -0.415 31.311 31.823 -0.163 0.000 0.667 116 V HN 0.757 nan 8.190 nan 0.000 0.461 117 G N -0.250 108.419 108.800 -0.218 0.000 2.464 117 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.217 117 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.217 117 G C 1.054 175.716 174.900 -0.396 0.000 1.138 117 G CA -0.007 44.909 45.100 -0.306 0.000 0.793 117 G HN 0.381 nan 8.290 nan 0.000 0.539 118 R N 1.205 121.542 120.500 -0.273 0.000 2.724 118 R HA 0.144 4.484 4.340 -0.000 0.000 0.284 118 R C -0.430 175.833 176.300 -0.061 0.000 1.481 118 R CA -0.387 55.585 56.100 -0.214 0.000 1.652 118 R CB 0.200 30.401 30.300 -0.166 0.000 1.175 118 R HN 0.403 nan 8.270 nan 0.000 0.613 119 N N 0.989 119.673 118.700 -0.026 0.000 2.451 119 N HA 0.064 4.804 4.740 -0.000 0.000 0.264 119 N C 0.736 176.291 175.510 0.075 0.000 1.167 119 N CA -0.452 52.611 53.050 0.022 0.000 0.898 119 N CB -0.092 38.395 38.487 -0.000 0.000 1.176 119 N HN 0.295 nan 8.380 nan 0.000 0.507 120 I N -1.611 119.017 120.570 0.096 0.000 4.198 120 I HA -0.379 3.791 4.170 -0.000 0.000 0.096 120 I C 0.460 176.633 176.117 0.092 0.000 0.540 120 I CA 1.820 63.178 61.300 0.096 0.000 1.132 120 I CB -0.930 37.122 38.000 0.088 0.000 1.005 120 I HN 0.543 nan 8.210 nan 0.000 0.186 121 I N -1.190 119.437 120.570 0.096 0.000 3.006 121 I HA 0.668 4.837 4.170 -0.000 0.000 0.306 121 I C -0.139 176.035 176.117 0.095 0.000 1.250 121 I CA -0.192 61.155 61.300 0.078 0.000 0.996 121 I CB 2.216 40.260 38.000 0.073 0.000 1.261 121 I HN 0.087 nan 8.210 nan 0.000 0.442 122 G N 2.370 111.213 108.800 0.072 0.000 2.574 122 G HA2 0.785 4.745 3.960 -0.000 0.000 0.299 122 G HA3 0.785 4.745 3.960 -0.000 0.000 0.299 122 G C -1.322 173.605 174.900 0.044 0.000 1.298 122 G CA -0.685 44.492 45.100 0.128 0.000 0.952 122 G HN 0.964 nan 8.290 nan 0.000 0.477 123 G N -0.548 108.314 108.800 0.103 0.000 2.742 123 G HA2 0.508 4.467 3.960 -0.000 0.000 0.296 123 G HA3 0.508 4.467 3.960 -0.000 0.000 0.296 123 G C -0.364 174.615 174.900 0.132 0.000 1.436 123 G CA -0.436 44.694 45.100 0.050 0.000 0.928 123 G HN 0.806 nan 8.290 nan 0.000 0.520 124 S N 0.153 115.945 115.700 0.154 0.000 2.558 124 S HA 0.110 4.580 4.470 -0.000 0.000 0.293 124 S C 0.940 175.597 174.600 0.096 0.000 1.292 124 S CA 0.824 59.115 58.200 0.151 0.000 1.063 124 S CB 0.896 64.184 63.200 0.146 0.000 0.831 124 S HN 0.796 nan 8.310 nan 0.000 0.499 125 D N -0.215 120.244 120.400 0.098 0.000 2.340 125 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 125 D C 0.268 176.604 176.300 0.059 0.000 1.081 125 D CA -0.177 53.870 54.000 0.079 0.000 0.842 125 D CB 0.048 40.904 40.800 0.093 0.000 0.934 125 D HN 0.391 nan 8.370 nan 0.000 0.511 126 S N -2.195 113.537 115.700 0.054 0.000 2.597 126 S HA 0.214 4.684 4.470 -0.000 0.000 0.274 126 S C 0.490 175.113 174.600 0.037 0.000 1.132 126 S CA -0.565 57.660 58.200 0.041 0.000 0.835 126 S CB 1.061 64.284 63.200 0.039 0.000 1.092 126 S HN -0.174 nan 8.310 nan 0.000 0.457 127 V N 1.473 121.404 119.914 0.028 0.000 2.392 127 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 127 V C 2.481 178.592 176.094 0.029 0.000 1.059 127 V CA 2.585 64.900 62.300 0.025 0.000 1.051 127 V CB -1.301 30.534 31.823 0.019 0.000 0.658 127 V HN 0.896 nan 8.190 nan 0.000 0.455 128 E N 0.686 120.902 120.200 0.028 0.000 2.007 128 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 128 E C 2.463 179.082 176.600 0.033 0.000 0.999 128 E CA 1.787 58.202 56.400 0.026 0.000 0.811 128 E CB -0.788 28.925 29.700 0.021 0.000 0.762 128 E HN 0.500 nan 8.360 nan 0.000 0.450 129 S N 0.641 116.364 115.700 0.038 0.000 2.402 129 S HA -0.247 4.222 4.470 -0.000 0.000 0.233 129 S C 1.888 176.528 174.600 0.068 0.000 1.030 129 S CA 1.038 59.266 58.200 0.048 0.000 1.003 129 S CB -0.496 62.739 63.200 0.058 0.000 0.813 129 S HN 0.413 nan 8.310 nan 0.000 0.477 130 A N 3.267 126.131 122.820 0.072 0.000 1.824 130 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 130 A C 1.968 179.599 177.584 0.078 0.000 1.209 130 A CA 1.575 53.668 52.037 0.093 0.000 0.614 130 A CB -1.046 17.994 19.000 0.067 0.000 0.852 130 A HN 0.472 nan 8.150 nan 0.000 0.447 131 N N -0.229 118.503 118.700 0.053 0.000 2.089 131 N HA -0.268 4.471 4.740 -0.000 0.000 0.198 131 N C 1.875 177.413 175.510 0.046 0.000 1.017 131 N CA 1.969 55.045 53.050 0.044 0.000 0.880 131 N CB -0.557 37.948 38.487 0.030 0.000 1.042 131 N HN 0.655 nan 8.380 nan 0.000 0.446 132 R N 1.259 121.784 120.500 0.041 0.000 2.070 132 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 132 R C 1.882 178.210 176.300 0.046 0.000 1.138 132 R CA 1.582 57.703 56.100 0.035 0.000 0.936 132 R CB -0.110 30.206 30.300 0.025 0.000 0.839 132 R HN 0.284 nan 8.270 nan 0.000 0.429 133 E N 0.228 120.459 120.200 0.050 0.000 2.153 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 133 E C 2.036 178.608 176.600 -0.046 0.000 0.988 133 E CA 1.420 57.833 56.400 0.021 0.000 0.811 133 E CB -0.060 29.633 29.700 -0.012 0.000 0.746 133 E HN 0.441 nan 8.360 nan 0.000 0.466 134 I N 1.003 121.603 120.570 0.050 0.000 2.090 134 I HA -0.280 3.890 4.170 -0.000 0.000 0.236 134 I C 2.600 178.840 176.117 0.204 0.000 1.064 134 I CA 1.039 62.439 61.300 0.167 0.000 1.324 134 I CB -0.484 37.597 38.000 0.135 0.000 1.044 134 I HN 0.095 nan 8.210 nan 0.000 0.399 135 A N 0.737 123.628 122.820 0.120 0.000 1.948 135 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 135 A C 2.393 180.018 177.584 0.069 0.000 1.177 135 A CA 1.682 53.775 52.037 0.093 0.000 0.636 135 A CB -0.982 18.049 19.000 0.051 0.000 0.815 135 A HN 0.503 nan 8.150 nan 0.000 0.449 136 L N -2.510 118.742 121.223 0.049 0.000 2.093 136 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 136 L C 2.224 179.007 176.870 -0.145 0.000 1.085 136 L CA 1.467 56.279 54.840 -0.046 0.000 0.755 136 L CB -0.142 41.900 42.059 -0.028 0.000 0.904 136 L HN 0.662 nan 8.230 nan 0.000 0.435 137 W N -1.648 119.530 121.300 -0.202 0.000 2.762 137 W HA 0.170 4.830 4.660 -0.000 0.000 0.265 137 W C 0.266 176.571 176.519 -0.358 0.000 1.263 137 W CA -0.445 56.721 57.345 -0.298 0.000 1.411 137 W CB 0.172 29.384 29.460 -0.415 0.000 1.065 137 W HN -0.159 nan 8.180 nan 0.000 0.609 138 F N 0.872 120.915 119.950 0.156 0.000 2.522 138 F HA 0.404 4.931 4.527 -0.000 0.000 0.324 138 F C 0.369 176.197 175.800 0.045 0.000 1.077 138 F CA -1.442 56.620 58.000 0.103 0.000 0.944 138 F CB 1.226 40.289 39.000 0.106 0.000 1.175 138 F HN -0.575 nan 8.300 nan 0.000 0.468 139 K N 3.379 123.904 120.400 0.210 0.000 2.201 139 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 139 K C -1.925 174.754 176.600 0.132 0.000 1.027 139 K CA -1.496 54.861 56.287 0.118 0.000 0.909 139 K CB 1.239 33.778 32.500 0.064 0.000 1.062 139 K HN 0.216 nan 8.250 nan 0.000 0.465 140 P HA -0.311 nan 4.420 nan 0.000 0.222 140 P C 0.739 178.069 177.300 0.051 0.000 1.155 140 P CA 1.559 64.695 63.100 0.060 0.000 0.890 140 P CB 0.202 31.924 31.700 0.038 0.000 0.790 141 E N -0.473 119.759 120.200 0.053 0.000 2.502 141 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 141 E C 1.054 177.688 176.600 0.057 0.000 1.062 141 E CA 0.709 57.134 56.400 0.042 0.000 0.867 141 E CB -0.700 29.019 29.700 0.032 0.000 0.888 141 E HN 0.404 nan 8.360 nan 0.000 0.510 142 E N 0.632 120.893 120.200 0.101 0.000 2.479 142 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 142 E C 0.080 176.725 176.600 0.074 0.000 1.049 142 E CA -0.018 56.472 56.400 0.150 0.000 0.870 142 E CB 0.389 30.285 29.700 0.325 0.000 0.944 142 E HN 0.221 nan 8.360 nan 0.000 0.492 143 L N 1.735 122.962 121.223 0.007 0.000 2.346 143 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 143 L C 0.053 176.889 176.870 -0.058 0.000 1.006 143 L CA -0.839 53.948 54.840 -0.088 0.000 0.817 143 L CB 1.651 43.645 42.059 -0.109 0.000 1.272 143 L HN -0.079 nan 8.230 nan 0.000 0.421 144 L N 1.356 122.534 121.223 -0.076 0.000 2.476 144 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 144 L C 1.297 178.144 176.870 -0.039 0.000 1.224 144 L CA 0.200 55.011 54.840 -0.048 0.000 0.821 144 L CB 0.581 42.608 42.059 -0.052 0.000 1.101 144 L HN 0.861 nan 8.230 nan 0.000 0.488 145 T N -4.188 110.352 114.554 -0.023 0.000 3.010 145 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 145 T C 0.539 175.232 174.700 -0.012 0.000 0.963 145 T CA -0.353 61.737 62.100 -0.017 0.000 0.952 145 T CB 0.298 69.159 68.868 -0.010 0.000 1.182 145 T HN 0.376 nan 8.240 nan 0.000 0.495 146 E N 2.531 122.725 120.200 -0.010 0.000 1.861 146 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 146 E C -1.034 175.565 176.600 -0.001 0.000 1.137 146 E CA -0.106 56.291 56.400 -0.004 0.000 0.944 146 E CB 1.250 30.950 29.700 -0.001 0.000 1.092 146 E HN 0.281 nan 8.360 nan 0.000 0.420 147 V N 4.372 124.288 119.914 0.002 0.000 2.328 147 V HA 0.167 4.287 4.120 -0.000 0.000 0.278 147 V C -0.378 175.733 176.094 0.028 0.000 1.021 147 V CA -0.833 61.475 62.300 0.014 0.000 0.838 147 V CB 0.772 32.604 31.823 0.014 0.000 0.999 147 V HN 0.378 nan 8.190 nan 0.000 0.447 148 K N 6.568 126.991 120.400 0.038 0.000 2.521 148 K HA 0.612 4.932 4.320 -0.000 0.000 0.248 148 K C -2.306 174.339 176.600 0.074 0.000 0.978 148 K CA -1.381 54.935 56.287 0.050 0.000 0.947 148 K CB 0.891 33.412 32.500 0.035 0.000 1.165 148 K HN 0.423 nan 8.250 nan 0.000 0.445 149 P HA 0.173 nan 4.420 nan 0.000 0.279 149 P C -0.687 176.678 177.300 0.109 0.000 1.276 149 P CA -0.703 62.484 63.100 0.145 0.000 0.801 149 P CB 0.660 32.525 31.700 0.275 0.000 1.127 150 N N 1.434 120.176 118.700 0.069 0.000 2.454 150 N HA -0.016 4.724 4.740 -0.000 0.000 0.260 150 N C -1.243 174.293 175.510 0.043 0.000 1.218 150 N CA -1.083 51.985 53.050 0.030 0.000 0.904 150 N CB 0.441 38.920 38.487 -0.014 0.000 1.065 150 N HN 0.225 nan 8.380 nan 0.000 0.462 151 P HA -0.069 nan 4.420 nan 0.000 0.223 151 P C 0.294 177.610 177.300 0.027 0.000 1.151 151 P CA 0.917 64.051 63.100 0.056 0.000 0.787 151 P CB 0.382 32.106 31.700 0.041 0.000 0.788 152 N N -0.238 118.453 118.700 -0.015 0.000 2.515 152 N HA 0.039 4.779 4.740 -0.000 0.000 0.185 152 N C 1.735 177.180 175.510 -0.108 0.000 1.109 152 N CA 0.459 53.482 53.050 -0.044 0.000 0.903 152 N CB -0.100 38.359 38.487 -0.045 0.000 0.969 152 N HN 0.299 nan 8.380 nan 0.000 0.450 153 L N -0.578 120.534 121.223 -0.185 0.000 2.209 153 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 153 L C 0.078 176.600 176.870 -0.581 0.000 1.094 153 L CA 0.777 55.350 54.840 -0.445 0.000 0.790 153 L CB -0.028 41.627 42.059 -0.673 0.000 0.932 153 L HN 0.027 nan 8.230 nan 0.000 0.447 154 Y N -0.800 119.498 120.300 -0.003 0.000 2.587 154 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 154 Y C 0.318 176.220 175.900 0.003 0.000 1.065 154 Y CA -1.283 56.819 58.100 0.003 0.000 1.126 154 Y CB 1.115 39.583 38.460 0.013 0.000 1.279 154 Y HN -0.134 nan 8.280 nan 0.000 0.489 155 E N 0.000 120.316 120.200 0.194 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.461 56.400 0.102 0.000 0.976 155 E CB 0.000 29.745 29.700 0.075 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440