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 1xc1_1_H DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 2.634 123.202 120.570 -0.003 0.000 3.252 2 I HA -0.136 4.034 4.170 0.000 0.000 0.331 2 I C 0.082 176.112 176.117 -0.144 0.000 1.237 2 I CA 1.671 62.931 61.300 -0.067 0.000 1.436 2 I CB -0.009 37.951 38.000 -0.067 0.000 1.338 2 I HN 0.215 nan 8.210 nan 0.000 0.512 3 T N 7.096 121.565 114.554 -0.142 0.000 2.728 3 T HA 0.505 4.855 4.350 0.000 0.000 0.296 3 T C -0.376 174.192 174.700 -0.220 0.000 0.940 3 T CA -0.587 61.418 62.100 -0.159 0.000 1.013 3 T CB 0.518 69.312 68.868 -0.122 0.000 0.912 3 T HN 0.345 nan 8.240 nan 0.000 0.484 4 V N 6.033 125.816 119.914 -0.218 0.000 2.547 4 V HA 0.420 4.540 4.120 0.000 0.000 0.299 4 V C -0.769 175.353 176.094 0.047 0.000 1.040 4 V CA -1.033 61.163 62.300 -0.173 0.000 0.913 4 V CB 1.354 32.981 31.823 -0.327 0.000 0.992 4 V HN 0.772 nan 8.190 nan 0.000 0.449 5 Y N 3.049 123.398 120.300 0.082 0.000 2.350 5 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 5 Y C 0.392 176.338 175.900 0.075 0.000 1.006 5 Y CA -1.227 56.958 58.100 0.141 0.000 1.166 5 Y CB 0.969 39.633 38.460 0.340 0.000 1.168 5 Y HN 0.715 nan 8.280 nan 0.000 0.502 6 N N 1.169 119.993 118.700 0.208 0.000 2.408 6 N HA 0.401 5.142 4.740 0.000 0.000 0.280 6 N C 0.621 176.138 175.510 0.011 0.000 1.002 6 N CA -0.170 52.957 53.050 0.127 0.000 0.907 6 N CB 1.329 39.915 38.487 0.165 0.000 1.161 6 N HN 0.736 nan 8.380 nan 0.000 0.488 7 G N 1.605 110.331 108.800 -0.125 0.000 3.159 7 G HA2 -0.016 3.944 3.960 0.000 0.000 0.232 7 G HA3 -0.016 3.944 3.960 0.000 0.000 0.232 7 G C 0.494 175.316 174.900 -0.131 0.000 1.116 7 G CA 0.070 45.075 45.100 -0.158 0.000 0.767 7 G HN 0.564 nan 8.290 nan 0.000 0.547 8 Q N 0.202 119.939 119.800 -0.105 0.000 2.189 8 Q HA 0.276 4.616 4.340 0.000 0.000 0.193 8 Q C 0.052 176.083 176.000 0.051 0.000 1.034 8 Q CA -0.767 54.986 55.803 -0.084 0.000 1.062 8 Q CB 0.255 28.936 28.738 -0.096 0.000 1.118 8 Q HN 0.434 nan 8.270 nan 0.000 0.569 9 H N 1.013 120.042 119.070 -0.068 0.000 2.764 9 H HA 0.068 4.624 4.556 0.000 0.000 0.341 9 H C 0.466 175.803 175.328 0.015 0.000 1.072 9 H CA -0.097 55.922 56.048 -0.048 0.000 1.444 9 H CB 0.880 30.582 29.762 -0.100 0.000 1.458 9 H HN 0.637 nan 8.280 nan 0.000 0.572 10 K N 3.308 123.708 120.400 -0.000 0.000 2.032 10 K HA -0.256 4.064 4.320 0.000 0.000 0.218 10 K C 1.893 178.309 176.600 -0.307 0.000 1.054 10 K CA 2.317 58.531 56.287 -0.121 0.000 0.941 10 K CB -0.048 32.443 32.500 -0.015 0.000 0.720 10 K HN 0.742 nan 8.250 nan 0.000 0.449 11 E N 0.216 119.991 120.200 -0.708 0.000 2.058 11 E HA -0.222 4.128 4.350 0.000 0.000 0.194 11 E C 2.105 178.552 176.600 -0.255 0.000 0.997 11 E CA 1.162 57.303 56.400 -0.432 0.000 0.801 11 E CB -0.167 29.278 29.700 -0.425 0.000 0.746 11 E HN 0.390 nan 8.360 nan 0.000 0.450 12 A N 1.450 124.095 122.820 -0.292 0.000 1.858 12 A HA -0.137 4.184 4.320 0.000 0.000 0.216 12 A C 2.397 180.002 177.584 0.035 0.000 1.190 12 A CA 1.853 53.861 52.037 -0.049 0.000 0.617 12 A CB -0.723 18.285 19.000 0.014 0.000 0.827 12 A HN 0.305 nan 8.150 nan 0.000 0.443 13 A N -1.017 121.841 122.820 0.063 0.000 1.969 13 A HA -0.168 4.152 4.320 0.000 0.000 0.218 13 A C 2.153 179.769 177.584 0.054 0.000 1.169 13 A CA 1.718 53.819 52.037 0.106 0.000 0.635 13 A CB -0.506 18.588 19.000 0.156 0.000 0.810 13 A HN 0.678 nan 8.150 nan 0.000 0.445 14 Q N -0.587 119.221 119.800 0.014 0.000 2.224 14 Q HA -0.022 4.319 4.340 0.000 0.000 0.203 14 Q C 2.012 178.043 176.000 0.051 0.000 0.970 14 Q CA 1.180 56.996 55.803 0.022 0.000 0.865 14 Q CB -0.282 28.446 28.738 -0.017 0.000 0.922 14 Q HN 0.612 nan 8.270 nan 0.000 0.445 15 A N -0.242 122.605 122.820 0.045 0.000 1.854 15 A HA -0.086 4.234 4.320 0.000 0.000 0.214 15 A C 2.115 179.773 177.584 0.122 0.000 1.192 15 A CA 1.348 53.425 52.037 0.067 0.000 0.611 15 A CB -0.603 18.428 19.000 0.051 0.000 0.832 15 A HN 0.276 nan 8.150 nan 0.000 0.442 16 V N -0.071 119.918 119.914 0.124 0.000 2.548 16 V HA -0.156 3.965 4.120 0.000 0.000 0.249 16 V C 2.966 179.293 176.094 0.389 0.000 1.055 16 V CA 1.629 64.046 62.300 0.195 0.000 1.065 16 V CB -1.085 30.736 31.823 -0.004 0.000 0.681 16 V HN 0.602 nan 8.190 nan 0.000 0.462 17 A N 0.277 123.279 122.820 0.303 0.000 1.855 17 A HA -0.233 4.088 4.320 0.000 0.000 0.215 17 A C 1.975 179.744 177.584 0.307 0.000 1.191 17 A CA 2.093 54.340 52.037 0.350 0.000 0.613 17 A CB -0.676 18.417 19.000 0.156 0.000 0.829 17 A HN 0.502 nan 8.150 nan 0.000 0.442 18 D N 0.013 120.527 120.400 0.189 0.000 2.117 18 D HA -0.011 4.630 4.640 0.000 0.000 0.197 18 D C 2.078 178.457 176.300 0.133 0.000 0.987 18 D CA 1.527 55.603 54.000 0.127 0.000 0.829 18 D CB -0.319 40.531 40.800 0.082 0.000 0.961 18 D HN 0.419 nan 8.370 nan 0.000 0.460 19 A N -0.606 122.333 122.820 0.197 0.000 2.121 19 A HA -0.083 4.237 4.320 0.000 0.000 0.218 19 A C 1.832 179.501 177.584 0.142 0.000 1.154 19 A CA 0.642 52.804 52.037 0.208 0.000 0.679 19 A CB -0.622 18.569 19.000 0.318 0.000 0.795 19 A HN 0.295 nan 8.150 nan 0.000 0.458 20 F N 0.415 120.344 119.950 -0.035 0.000 2.274 20 F HA 0.029 4.556 4.527 0.000 0.000 0.288 20 F C 2.085 177.777 175.800 -0.180 0.000 1.069 20 F CA 1.806 59.594 58.000 -0.353 0.000 1.343 20 F CB -0.497 38.456 39.000 -0.078 0.000 1.089 20 F HN 0.104 nan 8.300 nan 0.000 0.517 21 T N 1.274 115.777 114.554 -0.085 0.000 3.052 21 T HA -0.105 4.245 4.350 0.000 0.000 0.270 21 T C 1.788 176.365 174.700 -0.205 0.000 1.147 21 T CA 1.150 63.140 62.100 -0.183 0.000 1.089 21 T CB -0.329 68.534 68.868 -0.009 0.000 0.875 21 T HN 0.317 nan 8.240 nan 0.000 0.541 22 R N -0.017 120.372 120.500 -0.183 0.000 2.250 22 R HA 0.364 4.704 4.340 0.000 0.000 0.194 22 R C 2.527 178.717 176.300 -0.183 0.000 0.927 22 R CA 0.599 56.615 56.100 -0.140 0.000 1.052 22 R CB 0.084 30.347 30.300 -0.062 0.000 1.055 22 R HN 0.270 nan 8.270 nan 0.000 0.537 23 A N 0.763 123.421 122.820 -0.270 0.000 2.081 23 A HA -0.042 4.278 4.320 0.000 0.000 0.214 23 A C 1.817 179.218 177.584 -0.305 0.000 1.158 23 A CA 1.450 53.333 52.037 -0.256 0.000 0.724 23 A CB -0.007 18.830 19.000 -0.271 0.000 0.826 23 A HN 0.361 nan 8.150 nan 0.000 0.463 24 T N -6.969 107.306 114.554 -0.465 0.000 2.969 24 T HA 0.435 4.785 4.350 0.000 0.000 0.258 24 T C 1.419 175.916 174.700 -0.339 0.000 0.962 24 T CA 1.084 62.937 62.100 -0.412 0.000 0.903 24 T CB 0.454 68.988 68.868 -0.557 0.000 1.177 24 T HN 1.606 nan 8.240 nan 0.000 0.511 25 G N 1.965 110.554 108.800 -0.352 0.000 2.217 25 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 25 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 25 G C 0.048 174.810 174.900 -0.230 0.000 0.990 25 G CA 0.021 44.983 45.100 -0.231 0.000 0.627 25 G HN 0.693 nan 8.290 nan 0.000 0.522 26 I N 1.851 122.207 120.570 -0.356 0.000 2.556 26 I HA 0.252 4.422 4.170 0.000 0.000 0.284 26 I C 1.042 177.094 176.117 -0.110 0.000 1.114 26 I CA -0.008 61.166 61.300 -0.210 0.000 1.418 26 I CB 0.731 38.640 38.000 -0.151 0.000 1.394 26 I HN 0.047 nan 8.210 nan 0.000 0.552 27 K N 5.192 125.593 120.400 0.001 0.000 2.179 27 K HA 0.728 5.048 4.320 0.000 0.000 0.238 27 K C -0.763 175.890 176.600 0.088 0.000 1.033 27 K CA -0.696 55.615 56.287 0.039 0.000 0.926 27 K CB 1.550 34.053 32.500 0.005 0.000 1.151 27 K HN 0.504 nan 8.250 nan 0.000 0.492 28 V N -1.796 118.141 119.914 0.037 0.000 2.817 28 V HA 0.416 4.536 4.120 0.000 0.000 0.303 28 V C -1.049 175.012 176.094 -0.056 0.000 1.151 28 V CA -1.117 61.153 62.300 -0.050 0.000 0.929 28 V CB 1.565 33.308 31.823 -0.134 0.000 1.030 28 V HN 0.693 nan 8.190 nan 0.000 0.427 29 K N 2.887 123.242 120.400 -0.074 0.000 2.118 29 K HA 0.788 5.109 4.320 0.000 0.000 0.267 29 K C -1.401 175.179 176.600 -0.032 0.000 0.991 29 K CA -0.772 55.493 56.287 -0.038 0.000 0.916 29 K CB 1.732 34.215 32.500 -0.028 0.000 1.041 29 K HN 0.781 nan 8.250 nan 0.000 0.455 30 L N 3.380 124.609 121.223 0.010 0.000 2.365 30 L HA 0.448 4.788 4.340 0.000 0.000 0.273 30 L C -1.314 175.606 176.870 0.082 0.000 1.000 30 L CA -0.212 54.651 54.840 0.040 0.000 0.819 30 L CB 1.754 43.830 42.059 0.028 0.000 1.284 30 L HN 0.745 nan 8.230 nan 0.000 0.418 31 N N 2.752 121.532 118.700 0.133 0.000 2.664 31 N HA 0.264 5.005 4.740 0.000 0.000 0.268 31 N C -1.757 173.819 175.510 0.110 0.000 1.222 31 N CA -0.196 52.935 53.050 0.135 0.000 0.805 31 N CB 1.291 39.908 38.487 0.217 0.000 1.399 31 N HN 0.581 nan 8.380 nan 0.000 0.547 32 S N 1.283 117.022 115.700 0.065 0.000 2.541 32 S HA 0.952 5.422 4.470 0.000 0.000 0.283 32 S C -0.193 174.417 174.600 0.016 0.000 1.196 32 S CA -0.471 57.758 58.200 0.049 0.000 1.062 32 S CB 1.742 64.976 63.200 0.058 0.000 1.009 32 S HN 0.821 nan 8.310 nan 0.000 0.502 33 A N 2.059 124.881 122.820 0.003 0.000 2.522 33 A HA 0.501 4.822 4.320 0.000 0.000 0.291 33 A C -1.556 176.027 177.584 -0.002 0.000 1.039 33 A CA -1.122 50.911 52.037 -0.007 0.000 0.643 33 A CB 0.547 19.525 19.000 -0.037 0.000 1.310 33 A HN 0.649 nan 8.150 nan 0.000 0.436 34 K N 0.599 121.002 120.400 0.004 0.000 2.511 34 K HA 0.195 4.516 4.320 0.000 0.000 0.280 34 K C 1.520 178.146 176.600 0.044 0.000 1.008 34 K CA 0.598 56.893 56.287 0.013 0.000 1.050 34 K CB 0.427 32.938 32.500 0.018 0.000 0.889 34 K HN 0.945 nan 8.250 nan 0.000 0.484 35 G N 3.304 112.125 108.800 0.035 0.000 2.475 35 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 35 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 35 G C 0.936 175.991 174.900 0.259 0.000 1.125 35 G CA 0.813 45.993 45.100 0.134 0.000 0.755 35 G HN 0.646 nan 8.290 nan 0.000 0.565 36 D N 0.224 120.693 120.400 0.115 0.000 2.077 36 D HA -0.064 4.576 4.640 0.000 0.000 0.196 36 D C 2.701 179.027 176.300 0.044 0.000 0.986 36 D CA 0.924 54.968 54.000 0.073 0.000 0.829 36 D CB -0.265 40.558 40.800 0.039 0.000 0.983 36 D HN 0.368 nan 8.370 nan 0.000 0.453 37 Q N -0.101 119.716 119.800 0.030 0.000 2.224 37 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 37 Q C 2.351 178.331 176.000 -0.033 0.000 0.970 37 Q CA 0.478 56.278 55.803 -0.006 0.000 0.865 37 Q CB 0.100 28.831 28.738 -0.012 0.000 0.922 37 Q HN 0.287 nan 8.270 nan 0.000 0.445 38 L N -0.486 120.748 121.223 0.019 0.000 2.240 38 L HA -0.045 4.295 4.340 0.000 0.000 0.211 38 L C 2.232 179.047 176.870 -0.091 0.000 1.106 38 L CA 0.518 55.348 54.840 -0.017 0.000 0.793 38 L CB -0.250 41.958 42.059 0.247 0.000 0.927 38 L HN 0.191 nan 8.230 nan 0.000 0.446 39 A N -0.096 122.658 122.820 -0.110 0.000 1.930 39 A HA 0.014 4.334 4.320 0.000 0.000 0.215 39 A C 2.283 179.752 177.584 -0.193 0.000 1.176 39 A CA 1.258 53.070 52.037 -0.375 0.000 0.632 39 A CB -0.811 18.060 19.000 -0.216 0.000 0.819 39 A HN 0.382 nan 8.150 nan 0.000 0.445 40 G N -1.155 107.587 108.800 -0.096 0.000 2.572 40 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 40 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 40 G C 1.474 176.341 174.900 -0.055 0.000 1.133 40 G CA 0.839 45.902 45.100 -0.062 0.000 0.791 40 G HN 0.571 nan 8.290 nan 0.000 0.538 41 Q N -0.261 119.494 119.800 -0.074 0.000 2.269 41 Q HA 0.125 4.465 4.340 0.000 0.000 0.201 41 Q C 2.283 178.284 176.000 0.003 0.000 0.946 41 Q CA 0.284 56.053 55.803 -0.056 0.000 0.877 41 Q CB -0.058 28.599 28.738 -0.134 0.000 0.963 41 Q HN 0.542 nan 8.270 nan 0.000 0.472 42 I N 0.500 121.067 120.570 -0.005 0.000 2.439 42 I HA -0.230 3.940 4.170 0.000 0.000 0.251 42 I C 2.006 178.125 176.117 0.002 0.000 1.139 42 I CA 0.953 62.282 61.300 0.050 0.000 1.438 42 I CB -0.023 37.954 38.000 -0.038 0.000 1.085 42 I HN 0.079 nan 8.210 nan 0.000 0.427 43 K N 0.947 121.329 120.400 -0.030 0.000 2.062 43 K HA -0.106 4.214 4.320 0.000 0.000 0.205 43 K C 1.560 178.156 176.600 -0.005 0.000 1.051 43 K CA 1.088 57.361 56.287 -0.022 0.000 0.941 43 K CB -0.101 32.380 32.500 -0.032 0.000 0.719 43 K HN 0.335 nan 8.250 nan 0.000 0.440 44 E N 0.602 120.800 120.200 -0.002 0.000 2.516 44 E HA -0.106 4.245 4.350 0.000 0.000 0.199 44 E C 0.854 177.464 176.600 0.015 0.000 1.069 44 E CA 0.544 56.947 56.400 0.005 0.000 0.876 44 E CB 0.203 29.904 29.700 0.002 0.000 0.843 44 E HN 0.398 nan 8.360 nan 0.000 0.530 45 E N -0.872 119.342 120.200 0.023 0.000 2.756 45 E HA 0.192 4.543 4.350 0.000 0.000 0.192 45 E C 1.369 177.982 176.600 0.022 0.000 1.022 45 E CA 0.283 56.702 56.400 0.031 0.000 1.224 45 E CB 0.345 30.080 29.700 0.058 0.000 1.252 45 E HN 0.155 nan 8.360 nan 0.000 0.494 46 G N 1.567 110.379 108.800 0.020 0.000 2.889 46 G HA2 -0.409 3.551 3.960 0.000 0.000 0.308 46 G HA3 -0.409 3.551 3.960 0.000 0.000 0.308 46 G C 1.307 176.213 174.900 0.009 0.000 1.248 46 G CA 0.684 45.791 45.100 0.011 0.000 0.982 46 G HN 0.283 nan 8.290 nan 0.000 0.571 47 S N 0.914 116.619 115.700 0.008 0.000 2.406 47 S HA 0.001 4.472 4.470 0.000 0.000 0.228 47 S C 2.070 176.673 174.600 0.006 0.000 1.020 47 S CA 1.628 59.832 58.200 0.006 0.000 0.965 47 S CB -0.158 63.045 63.200 0.006 0.000 0.798 47 S HN 0.601 nan 8.310 nan 0.000 0.488 48 R N 1.238 121.746 120.500 0.012 0.000 2.313 48 R HA 0.198 4.539 4.340 0.000 0.000 0.199 48 R C 0.671 176.984 176.300 0.022 0.000 0.958 48 R CA 0.014 56.123 56.100 0.015 0.000 1.047 48 R CB -0.075 30.237 30.300 0.020 0.000 0.955 48 R HN 0.122 nan 8.270 nan 0.000 0.481 49 S N 2.804 118.517 115.700 0.022 0.000 2.481 49 S HA 0.087 4.557 4.470 0.000 0.000 0.282 49 S C -1.229 173.353 174.600 -0.030 0.000 1.243 49 S CA -1.445 56.773 58.200 0.030 0.000 1.078 49 S CB 0.812 64.034 63.200 0.037 0.000 0.916 49 S HN 0.111 nan 8.310 nan 0.000 0.495 50 P HA 0.087 nan 4.420 nan 0.000 0.233 50 P C 0.349 177.531 177.300 -0.197 0.000 1.167 50 P CA 0.227 63.279 63.100 -0.080 0.000 0.770 50 P CB -0.091 31.591 31.700 -0.029 0.000 0.837 51 A N 0.761 123.343 122.820 -0.397 0.000 2.406 51 A HA 0.149 4.469 4.320 0.000 0.000 0.243 51 A C 0.728 178.142 177.584 -0.284 0.000 1.082 51 A CA 0.362 52.038 52.037 -0.602 0.000 0.786 51 A CB 0.086 18.302 19.000 -1.306 0.000 1.029 51 A HN -0.050 nan 8.150 nan 0.000 0.495 52 D N -0.914 119.353 120.400 -0.221 0.000 2.403 52 D HA 0.228 4.869 4.640 0.000 0.000 0.280 52 D C -0.446 175.832 176.300 -0.038 0.000 1.091 52 D CA 0.635 54.573 54.000 -0.103 0.000 0.884 52 D CB 0.691 41.434 40.800 -0.093 0.000 1.427 52 D HN 0.234 nan 8.370 nan 0.000 0.504 53 V N 1.364 121.252 119.914 -0.043 0.000 2.760 53 V HA 0.385 4.505 4.120 0.000 0.000 0.309 53 V C -1.463 174.757 176.094 0.211 0.000 1.077 53 V CA -0.971 61.379 62.300 0.084 0.000 0.910 53 V CB 2.800 34.646 31.823 0.039 0.000 1.008 53 V HN -0.067 nan 8.190 nan 0.000 0.424 54 F N 5.100 125.133 119.950 0.139 0.000 2.325 54 F HA 0.514 5.041 4.527 0.000 0.000 0.369 54 F C -0.787 175.165 175.800 0.254 0.000 1.095 54 F CA -1.110 57.009 58.000 0.199 0.000 1.082 54 F CB 0.778 39.877 39.000 0.165 0.000 1.289 54 F HN 0.552 nan 8.300 nan 0.000 0.462 55 Y N 5.181 125.357 120.300 -0.207 0.000 2.676 55 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 55 Y C -0.125 175.495 175.900 -0.465 0.000 1.057 55 Y CA -0.418 57.567 58.100 -0.192 0.000 1.314 55 Y CB 0.171 38.624 38.460 -0.013 0.000 1.164 55 Y HN 0.482 nan 8.280 nan 0.000 0.509 56 S N 3.191 118.477 115.700 -0.690 0.000 2.549 56 S HA 0.250 4.720 4.470 0.000 0.000 0.297 56 S C 0.735 175.053 174.600 -0.470 0.000 1.115 56 S CA -0.711 57.065 58.200 -0.707 0.000 1.059 56 S CB 0.751 63.484 63.200 -0.778 0.000 1.046 56 S HN 0.747 nan 8.310 nan 0.000 0.506 57 E N 2.935 122.926 120.200 -0.349 0.000 2.465 57 E HA 0.096 4.446 4.350 0.000 0.000 0.191 57 E C -0.459 176.040 176.600 -0.168 0.000 1.053 57 E CA 0.195 56.440 56.400 -0.259 0.000 0.869 57 E CB -0.024 29.552 29.700 -0.207 0.000 0.977 57 E HN 0.638 nan 8.360 nan 0.000 0.483 58 Q N 0.205 119.906 119.800 -0.166 0.000 2.340 58 Q HA 0.364 4.704 4.340 0.000 0.000 0.268 58 Q C 0.562 176.458 176.000 -0.175 0.000 1.031 58 Q CA -0.667 55.070 55.803 -0.111 0.000 0.804 58 Q CB 2.070 30.777 28.738 -0.051 0.000 1.286 58 Q HN -0.025 nan 8.270 nan 0.000 0.448 59 I N 3.264 123.716 120.570 -0.196 0.000 2.584 59 I HA -0.064 4.107 4.170 0.000 0.000 0.255 59 I C -0.841 175.074 176.117 -0.336 0.000 1.145 59 I CA 0.293 61.353 61.300 -0.399 0.000 1.462 59 I CB -1.442 36.364 38.000 -0.323 0.000 1.102 59 I HN 0.528 nan 8.210 nan 0.000 0.433 60 P HA 0.011 nan 4.420 nan 0.000 0.237 60 P C 1.254 178.523 177.300 -0.051 0.000 1.178 60 P CA 0.904 63.959 63.100 -0.075 0.000 0.766 60 P CB 0.273 31.958 31.700 -0.024 0.000 0.876 61 A N -0.013 122.786 122.820 -0.036 0.000 1.975 61 A HA 0.036 4.356 4.320 0.000 0.000 0.215 61 A C 2.270 179.893 177.584 0.065 0.000 1.170 61 A CA 0.646 52.725 52.037 0.069 0.000 0.656 61 A CB -1.151 17.977 19.000 0.214 0.000 0.821 61 A HN 0.109 nan 8.150 nan 0.000 0.449 62 L N -0.885 120.300 121.223 -0.062 0.000 2.095 62 L HA -0.067 4.274 4.340 0.000 0.000 0.204 62 L C 3.055 179.842 176.870 -0.138 0.000 1.080 62 L CA 0.911 55.651 54.840 -0.166 0.000 0.759 62 L CB -0.544 41.079 42.059 -0.727 0.000 0.914 62 L HN 0.400 nan 8.230 nan 0.000 0.439 63 A N -0.629 122.093 122.820 -0.163 0.000 1.933 63 A HA -0.251 4.069 4.320 0.000 0.000 0.218 63 A C 2.404 180.025 177.584 0.061 0.000 1.175 63 A CA 2.425 54.496 52.037 0.057 0.000 0.628 63 A CB -0.921 18.109 19.000 0.050 0.000 0.814 63 A HN 0.354 nan 8.150 nan 0.000 0.444 64 T N -0.845 113.715 114.554 0.011 0.000 2.962 64 T HA 0.032 4.383 4.350 0.000 0.000 0.270 64 T C 1.562 176.261 174.700 -0.002 0.000 1.088 64 T CA 1.235 63.339 62.100 0.006 0.000 1.127 64 T CB -0.390 68.471 68.868 -0.012 0.000 0.883 64 T HN 0.379 nan 8.240 nan 0.000 0.493 65 L N 0.157 121.374 121.223 -0.010 0.000 2.375 65 L HA 0.189 4.529 4.340 0.000 0.000 0.215 65 L C 2.600 179.501 176.870 0.053 0.000 1.108 65 L CA 0.662 55.492 54.840 -0.016 0.000 0.830 65 L CB -0.187 41.826 42.059 -0.076 0.000 0.959 65 L HN 0.225 nan 8.230 nan 0.000 0.457 66 S N -0.435 115.332 115.700 0.112 0.000 2.558 66 S HA 0.121 4.591 4.470 0.000 0.000 0.217 66 S C 1.855 176.516 174.600 0.101 0.000 0.975 66 S CA 0.674 58.965 58.200 0.152 0.000 0.912 66 S CB 0.251 63.623 63.200 0.286 0.000 0.776 66 S HN 0.371 nan 8.310 nan 0.000 0.526 67 A N 0.966 123.830 122.820 0.074 0.000 1.903 67 A HA 0.539 4.860 4.320 0.000 0.000 0.213 67 A C 1.998 179.603 177.584 0.036 0.000 1.185 67 A CA 0.986 53.055 52.037 0.053 0.000 0.628 67 A CB -0.772 18.253 19.000 0.041 0.000 0.830 67 A HN 0.672 nan 8.150 nan 0.000 0.446 68 A N 0.590 123.426 122.820 0.028 0.000 2.370 68 A HA 0.323 4.643 4.320 0.000 0.000 0.238 68 A C 0.559 178.156 177.584 0.022 0.000 1.289 68 A CA 0.410 52.458 52.037 0.018 0.000 0.885 68 A CB -1.298 17.706 19.000 0.006 0.000 0.961 68 A HN 1.141 nan 8.150 nan 0.000 0.499 69 N N -1.053 117.667 118.700 0.034 0.000 2.698 69 N HA -0.215 4.525 4.740 0.000 0.000 0.258 69 N C -0.009 175.520 175.510 0.031 0.000 0.978 69 N CA 1.278 54.350 53.050 0.038 0.000 0.777 69 N CB -2.258 36.247 38.487 0.029 0.000 0.907 69 N HN 0.517 nan 8.380 nan 0.000 0.543 70 L N -1.860 119.382 121.223 0.031 0.000 2.640 70 L HA 0.305 4.645 4.340 0.000 0.000 0.230 70 L C 0.599 177.489 176.870 0.034 0.000 1.123 70 L CA -0.113 54.739 54.840 0.021 0.000 0.900 70 L CB 0.057 42.116 42.059 -0.000 0.000 1.146 70 L HN 0.300 nan 8.230 nan 0.000 0.484 71 L N 0.316 121.575 121.223 0.060 0.000 2.309 71 L HA 0.327 4.668 4.340 0.000 0.000 0.282 71 L C 0.123 177.040 176.870 0.077 0.000 1.036 71 L CA -0.558 54.334 54.840 0.087 0.000 0.806 71 L CB 1.812 43.960 42.059 0.148 0.000 1.220 71 L HN -0.074 nan 8.230 nan 0.000 0.429 72 E N 4.335 124.580 120.200 0.075 0.000 2.324 72 E HA 0.189 4.539 4.350 0.000 0.000 0.271 72 E C -2.394 174.243 176.600 0.063 0.000 1.028 72 E CA -1.415 55.020 56.400 0.059 0.000 0.890 72 E CB 0.886 30.619 29.700 0.056 0.000 1.004 72 E HN 0.171 nan 8.360 nan 0.000 0.431 73 P HA 0.073 nan 4.420 nan 0.000 0.276 73 P C -0.908 176.404 177.300 0.020 0.000 1.235 73 P CA 0.113 63.225 63.100 0.021 0.000 0.772 73 P CB 0.541 32.244 31.700 0.005 0.000 0.871 74 L N 5.480 126.709 121.223 0.010 0.000 2.399 74 L HA 0.498 4.838 4.340 0.000 0.000 0.265 74 L C -1.906 174.961 176.870 -0.004 0.000 1.089 74 L CA -2.243 52.606 54.840 0.015 0.000 0.802 74 L CB 0.322 42.395 42.059 0.024 0.000 1.180 74 L HN 0.216 nan 8.230 nan 0.000 0.454 75 P HA 0.104 nan 4.420 nan 0.000 0.273 75 P C -0.069 177.224 177.300 -0.012 0.000 1.250 75 P CA -0.349 62.751 63.100 -0.000 0.000 0.793 75 P CB 0.697 32.404 31.700 0.013 0.000 1.011 76 A N 0.648 123.460 122.820 -0.014 0.000 2.119 76 A HA -0.112 4.209 4.320 0.000 0.000 0.217 76 A C 2.016 179.594 177.584 -0.010 0.000 1.153 76 A CA 1.700 53.724 52.037 -0.021 0.000 0.692 76 A CB -1.512 17.477 19.000 -0.019 0.000 0.799 76 A HN 0.604 nan 8.150 nan 0.000 0.458 77 S N -0.511 115.190 115.700 0.002 0.000 2.335 77 S HA -0.163 4.308 4.470 0.000 0.000 0.216 77 S C 1.848 176.457 174.600 0.015 0.000 1.032 77 S CA 1.917 60.124 58.200 0.012 0.000 1.000 77 S CB -1.354 61.857 63.200 0.020 0.000 0.928 77 S HN 0.400 nan 8.310 nan 0.000 0.434 78 T N 2.457 117.022 114.554 0.018 0.000 2.833 78 T HA 0.125 4.475 4.350 0.000 0.000 0.269 78 T C 1.718 176.425 174.700 0.011 0.000 1.054 78 T CA 1.413 63.527 62.100 0.023 0.000 1.135 78 T CB -0.471 68.418 68.868 0.034 0.000 0.869 78 T HN 0.383 nan 8.240 nan 0.000 0.466 79 I N 1.164 121.729 120.570 -0.007 0.000 2.277 79 I HA -0.067 4.103 4.170 0.000 0.000 0.243 79 I C 2.046 178.148 176.117 -0.025 0.000 1.094 79 I CA 0.726 62.008 61.300 -0.030 0.000 1.393 79 I CB -0.298 37.662 38.000 -0.066 0.000 1.078 79 I HN 0.108 nan 8.210 nan 0.000 0.417 80 N N 1.159 119.848 118.700 -0.018 0.000 2.635 80 N HA -0.134 4.607 4.740 0.000 0.000 0.191 80 N C 1.449 176.961 175.510 0.003 0.000 1.155 80 N CA 0.718 53.761 53.050 -0.012 0.000 0.927 80 N CB -0.120 38.364 38.487 -0.006 0.000 0.976 80 N HN 0.422 nan 8.380 nan 0.000 0.448 81 E N 0.030 120.236 120.200 0.010 0.000 2.016 81 E HA -0.069 4.281 4.350 0.000 0.000 0.190 81 E C 1.387 177.995 176.600 0.012 0.000 0.985 81 E CA 1.211 57.625 56.400 0.024 0.000 0.802 81 E CB -0.612 29.103 29.700 0.024 0.000 0.762 81 E HN 0.434 nan 8.360 nan 0.000 0.448 82 T N 0.079 114.636 114.554 0.006 0.000 3.330 82 T HA 0.198 4.548 4.350 0.000 0.000 0.249 82 T C 0.589 175.281 174.700 -0.014 0.000 0.980 82 T CA -0.433 61.670 62.100 0.004 0.000 0.920 82 T CB -0.073 68.810 68.868 0.024 0.000 1.065 82 T HN -0.242 nan 8.240 nan 0.000 0.588 83 R N 2.286 122.773 120.500 -0.022 0.000 2.441 83 R HA 0.526 4.866 4.340 0.000 0.000 0.300 83 R C 0.663 176.942 176.300 -0.035 0.000 1.284 83 R CA -0.450 55.630 56.100 -0.034 0.000 1.069 83 R CB -0.129 30.153 30.300 -0.031 0.000 1.087 83 R HN 0.619 nan 8.270 nan 0.000 0.519 84 G N 0.663 109.441 108.800 -0.038 0.000 2.600 84 G HA2 0.288 4.248 3.960 0.000 0.000 0.303 84 G HA3 0.288 4.248 3.960 0.000 0.000 0.303 84 G C -0.996 173.883 174.900 -0.036 0.000 1.253 84 G CA -0.722 44.360 45.100 -0.030 0.000 0.974 84 G HN 0.326 nan 8.290 nan 0.000 0.483 85 K N -0.062 120.324 120.400 -0.024 0.000 2.378 85 K HA 0.418 4.739 4.320 0.000 0.000 0.288 85 K C 1.065 177.652 176.600 -0.021 0.000 1.057 85 K CA 0.859 57.132 56.287 -0.024 0.000 0.971 85 K CB -0.017 32.474 32.500 -0.016 0.000 0.975 85 K HN 1.322 nan 8.250 nan 0.000 0.475 86 G N 2.382 111.159 108.800 -0.037 0.000 2.141 86 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 86 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 86 G C -0.138 174.691 174.900 -0.119 0.000 0.982 86 G CA 0.027 45.103 45.100 -0.040 0.000 0.662 86 G HN 0.499 nan 8.290 nan 0.000 0.527 87 V N 1.233 121.050 119.914 -0.163 0.000 2.509 87 V HA 0.443 4.563 4.120 0.000 0.000 0.284 87 V C -1.450 174.477 176.094 -0.278 0.000 1.047 87 V CA -1.509 60.594 62.300 -0.330 0.000 0.952 87 V CB 1.462 33.173 31.823 -0.187 0.000 0.988 87 V HN 0.123 nan 8.190 nan 0.000 0.469 88 P HA 0.086 nan 4.420 nan 0.000 0.261 88 P C -0.760 176.535 177.300 -0.008 0.000 1.203 88 P CA 0.420 63.486 63.100 -0.057 0.000 0.767 88 P CB 0.511 32.253 31.700 0.071 0.000 0.785 89 V N 3.881 123.733 119.914 -0.104 0.000 2.459 89 V HA 0.681 4.802 4.120 0.000 0.000 0.295 89 V C 0.045 175.868 176.094 -0.452 0.000 1.029 89 V CA -0.829 61.306 62.300 -0.274 0.000 0.874 89 V CB 1.331 33.046 31.823 -0.180 0.000 0.985 89 V HN 0.651 nan 8.190 nan 0.000 0.438 90 A N 5.029 127.308 122.820 -0.903 0.000 2.406 90 A HA 0.671 4.991 4.320 0.000 0.000 0.243 90 A C 1.271 178.618 177.584 -0.394 0.000 1.082 90 A CA 0.452 51.908 52.037 -0.967 0.000 0.786 90 A CB 0.776 18.882 19.000 -1.490 0.000 1.029 90 A HN 1.696 nan 8.150 nan 0.000 0.495 91 A N 0.476 123.168 122.820 -0.213 0.000 1.956 91 A HA 0.110 4.430 4.320 0.000 0.000 0.212 91 A C 1.610 179.134 177.584 -0.100 0.000 1.188 91 A CA 1.031 53.005 52.037 -0.104 0.000 0.675 91 A CB -0.071 18.916 19.000 -0.021 0.000 0.845 91 A HN 0.746 nan 8.150 nan 0.000 0.455 92 K N -0.258 120.081 120.400 -0.101 0.000 2.372 92 K HA 0.092 4.412 4.320 0.000 0.000 0.200 92 K C -0.485 176.050 176.600 -0.109 0.000 1.022 92 K CA -0.165 56.080 56.287 -0.070 0.000 1.125 92 K CB 0.544 33.037 32.500 -0.013 0.000 0.855 92 K HN 0.178 nan 8.250 nan 0.000 0.524 93 K N 0.729 120.999 120.400 -0.216 0.000 3.071 93 K HA -0.184 4.137 4.320 0.000 0.000 0.265 93 K C -0.704 175.796 176.600 -0.167 0.000 1.060 93 K CA 1.111 57.254 56.287 -0.239 0.000 0.767 93 K CB -2.282 30.133 32.500 -0.142 0.000 1.241 93 K HN 0.385 nan 8.250 nan 0.000 0.486 94 D N -0.394 119.916 120.400 -0.151 0.000 2.339 94 D HA 0.067 4.707 4.640 0.000 0.000 0.217 94 D C 0.801 177.214 176.300 0.188 0.000 1.050 94 D CA 0.547 54.575 54.000 0.046 0.000 0.856 94 D CB 0.138 41.026 40.800 0.148 0.000 0.922 94 D HN 0.542 nan 8.370 nan 0.000 0.518 95 W N -0.597 120.737 121.300 0.057 0.000 3.074 95 W HA 0.674 5.335 4.660 0.001 0.000 0.332 95 W C -1.974 174.572 176.519 0.045 0.000 1.253 95 W CA -1.274 56.113 57.345 0.070 0.000 1.180 95 W CB 0.628 30.143 29.460 0.091 0.000 1.445 95 W HN -0.390 nan 8.180 nan 0.000 0.573 96 V N 1.897 122.059 119.914 0.413 0.000 2.709 96 V HA 0.762 4.882 4.120 0.000 0.000 0.308 96 V C -0.270 176.054 176.094 0.383 0.000 1.062 96 V CA -0.503 61.946 62.300 0.248 0.000 0.901 96 V CB 1.319 33.209 31.823 0.112 0.000 1.003 96 V HN 0.924 nan 8.190 nan 0.000 0.425 97 A N 5.886 128.908 122.820 0.337 0.000 2.401 97 A HA 0.614 4.934 4.320 0.000 0.000 0.259 97 A C 0.411 178.087 177.584 0.154 0.000 1.103 97 A CA -0.090 52.105 52.037 0.264 0.000 0.789 97 A CB 0.505 19.613 19.000 0.179 0.000 1.035 97 A HN 1.000 nan 8.150 nan 0.000 0.491 98 L N 1.622 122.924 121.223 0.132 0.000 2.526 98 L HA 0.214 4.554 4.340 0.000 0.000 0.210 98 L C 1.012 177.943 176.870 0.102 0.000 1.048 98 L CA 0.878 55.775 54.840 0.095 0.000 0.852 98 L CB -0.075 42.034 42.059 0.084 0.000 1.128 98 L HN 0.854 nan 8.230 nan 0.000 0.482 99 S N -1.268 114.506 115.700 0.124 0.000 2.672 99 S HA 0.767 5.237 4.470 0.000 0.000 0.271 99 S C -0.652 174.033 174.600 0.142 0.000 1.171 99 S CA -0.278 58.001 58.200 0.132 0.000 0.817 99 S CB 1.710 64.943 63.200 0.056 0.000 1.150 99 S HN 0.056 nan 8.310 nan 0.000 0.478 100 G N -0.021 108.826 108.800 0.079 0.000 2.519 100 G HA2 0.748 4.709 3.960 0.000 0.000 0.307 100 G HA3 0.748 4.709 3.960 0.000 0.000 0.307 100 G C -1.184 173.728 174.900 0.019 0.000 1.266 100 G CA -1.150 43.872 45.100 -0.129 0.000 0.970 100 G HN 0.947 nan 8.290 nan 0.000 0.481 101 R N -0.704 119.765 120.500 -0.051 0.000 2.750 101 R HA 0.814 5.155 4.340 0.000 0.000 0.281 101 R C -0.963 175.383 176.300 0.077 0.000 0.972 101 R CA -0.749 55.433 56.100 0.136 0.000 0.912 101 R CB 2.111 32.502 30.300 0.151 0.000 1.187 101 R HN 0.486 nan 8.270 nan 0.000 0.464 102 S N 0.915 116.732 115.700 0.194 0.000 2.568 102 S HA 0.481 4.951 4.470 0.000 0.000 0.293 102 S C -0.701 173.958 174.600 0.098 0.000 1.089 102 S CA -0.991 57.272 58.200 0.104 0.000 0.945 102 S CB 1.325 64.606 63.200 0.134 0.000 1.077 102 S HN 0.551 nan 8.310 nan 0.000 0.485 103 R N 1.837 122.358 120.500 0.036 0.000 2.390 103 R HA 0.504 4.845 4.340 0.000 0.000 0.291 103 R C -0.231 176.023 176.300 -0.076 0.000 1.070 103 R CA -0.144 55.956 56.100 -0.001 0.000 1.014 103 R CB 0.890 31.189 30.300 -0.002 0.000 1.007 103 R HN 0.628 nan 8.270 nan 0.000 0.466 104 V N -0.411 119.412 119.914 -0.152 0.000 3.160 104 V HA 0.612 4.733 4.120 0.000 0.000 0.310 104 V C -0.702 175.236 176.094 -0.259 0.000 1.181 104 V CA -0.954 61.148 62.300 -0.331 0.000 1.047 104 V CB 2.482 33.991 31.823 -0.524 0.000 1.068 104 V HN 0.286 nan 8.190 nan 0.000 0.441 105 V N 1.953 121.689 119.914 -0.297 0.000 2.378 105 V HA 0.516 4.636 4.120 0.000 0.000 0.288 105 V C -0.087 175.893 176.094 -0.191 0.000 1.016 105 V CA -0.443 61.704 62.300 -0.255 0.000 0.840 105 V CB 1.432 33.094 31.823 -0.269 0.000 0.994 105 V HN 0.868 nan 8.190 nan 0.000 0.431 106 V N 7.983 127.793 119.914 -0.173 0.000 2.481 106 V HA 0.695 4.815 4.120 0.000 0.000 0.286 106 V C -0.851 175.246 176.094 0.005 0.000 1.042 106 V CA -0.153 62.060 62.300 -0.145 0.000 0.928 106 V CB 1.438 33.158 31.823 -0.172 0.000 0.986 106 V HN 0.850 nan 8.190 nan 0.000 0.462 107 Y N 2.860 123.070 120.300 -0.150 0.000 2.553 107 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 107 Y C -0.709 175.187 175.900 -0.005 0.000 1.019 107 Y CA -2.062 56.004 58.100 -0.058 0.000 1.032 107 Y CB 1.108 39.557 38.460 -0.017 0.000 1.284 107 Y HN 0.566 nan 8.280 nan 0.000 0.466 108 D N 1.689 122.131 120.400 0.069 0.000 2.339 108 D HA 0.103 4.744 4.640 0.000 0.000 0.256 108 D C 1.143 177.466 176.300 0.039 0.000 1.214 108 D CA 0.535 54.545 54.000 0.017 0.000 0.877 108 D CB 1.576 42.415 40.800 0.064 0.000 1.111 108 D HN 0.809 nan 8.370 nan 0.000 0.478 109 T N 1.877 116.382 114.554 -0.081 0.000 2.915 109 T HA -0.111 4.239 4.350 0.000 0.000 0.269 109 T C 1.691 176.451 174.700 0.100 0.000 1.071 109 T CA 0.665 62.773 62.100 0.013 0.000 1.132 109 T CB -0.053 68.796 68.868 -0.031 0.000 0.878 109 T HN 0.385 nan 8.240 nan 0.000 0.479 110 R N 0.865 121.406 120.500 0.068 0.000 2.285 110 R HA 0.172 4.513 4.340 0.000 0.000 0.213 110 R C 2.191 178.525 176.300 0.056 0.000 1.068 110 R CA 0.810 56.938 56.100 0.046 0.000 1.004 110 R CB -0.025 30.264 30.300 -0.017 0.000 0.873 110 R HN 0.371 nan 8.270 nan 0.000 0.467 111 K N -0.623 119.831 120.400 0.090 0.000 2.450 111 K HA 0.265 4.586 4.320 0.000 0.000 0.206 111 K C -0.274 176.402 176.600 0.126 0.000 1.148 111 K CA 0.113 56.453 56.287 0.089 0.000 1.014 111 K CB 0.855 33.402 32.500 0.078 0.000 0.966 111 K HN -0.037 nan 8.250 nan 0.000 0.566 112 L N -0.612 120.736 121.223 0.208 0.000 2.409 112 L HA 0.394 4.734 4.340 0.000 0.000 0.255 112 L C -0.739 176.298 176.870 0.279 0.000 1.027 112 L CA -0.855 54.123 54.840 0.230 0.000 0.834 112 L CB 2.185 44.419 42.059 0.292 0.000 1.426 112 L HN -0.197 nan 8.230 nan 0.000 0.411 113 S N -0.900 114.877 115.700 0.129 0.000 2.599 113 S HA 0.332 4.802 4.470 0.000 0.000 0.287 113 S C 0.387 174.950 174.600 -0.061 0.000 1.105 113 S CA -0.552 57.720 58.200 0.120 0.000 0.899 113 S CB 1.673 64.922 63.200 0.083 0.000 1.100 113 S HN 0.657 nan 8.310 nan 0.000 0.482 114 E N 1.894 122.076 120.200 -0.029 0.000 2.331 114 E HA -0.166 4.185 4.350 0.000 0.000 0.199 114 E C 1.446 178.008 176.600 -0.062 0.000 1.008 114 E CA 1.145 57.483 56.400 -0.104 0.000 0.843 114 E CB -0.112 29.602 29.700 0.023 0.000 0.761 114 E HN 0.753 nan 8.360 nan 0.000 0.507 115 K N 0.115 120.504 120.400 -0.018 0.000 2.426 115 K HA 0.010 4.330 4.320 0.000 0.000 0.193 115 K C 0.851 177.450 176.600 -0.001 0.000 1.028 115 K CA 0.751 57.036 56.287 -0.004 0.000 1.047 115 K CB 0.383 32.889 32.500 0.011 0.000 0.821 115 K HN -0.146 nan 8.250 nan 0.000 0.513 116 D N 0.606 121.006 120.400 -0.001 0.000 2.349 116 D HA 0.073 4.713 4.640 0.000 0.000 0.214 116 D C -0.105 176.279 176.300 0.140 0.000 1.063 116 D CA 0.020 54.044 54.000 0.041 0.000 0.847 116 D CB 0.325 41.146 40.800 0.035 0.000 0.933 116 D HN 0.091 nan 8.370 nan 0.000 0.513 117 L N 1.390 122.650 121.223 0.061 0.000 2.421 117 L HA 0.155 4.495 4.340 0.000 0.000 0.263 117 L C 0.904 177.791 176.870 0.028 0.000 1.122 117 L CA -0.314 54.579 54.840 0.088 0.000 0.804 117 L CB 0.565 42.580 42.059 -0.075 0.000 1.150 117 L HN -0.220 nan 8.230 nan 0.000 0.457 118 E N 0.913 121.048 120.200 -0.109 0.000 2.331 118 E HA 0.088 4.438 4.350 0.000 0.000 0.272 118 E C 0.302 176.782 176.600 -0.200 0.000 1.036 118 E CA -0.342 55.897 56.400 -0.267 0.000 0.864 118 E CB 1.005 30.242 29.700 -0.772 0.000 1.035 118 E HN 0.257 nan 8.360 nan 0.000 0.408 119 K N 0.308 120.601 120.400 -0.178 0.000 2.504 119 K HA 0.018 4.338 4.320 0.000 0.000 0.195 119 K C 0.465 176.946 176.600 -0.199 0.000 1.036 119 K CA 0.274 56.441 56.287 -0.200 0.000 0.984 119 K CB 0.289 32.662 32.500 -0.212 0.000 0.788 119 K HN 0.224 nan 8.250 nan 0.000 0.488 120 S N -0.953 114.630 115.700 -0.196 0.000 2.572 120 S HA 0.197 4.667 4.470 0.000 0.000 0.274 120 S C 0.572 175.065 174.600 -0.179 0.000 1.150 120 S CA -0.673 57.429 58.200 -0.163 0.000 0.944 120 S CB 1.263 64.375 63.200 -0.146 0.000 1.071 120 S HN -0.049 nan 8.310 nan 0.000 0.479 121 V N 4.382 124.259 119.914 -0.062 0.000 3.078 121 V HA 0.065 4.185 4.120 0.000 0.000 0.265 121 V C 1.765 177.947 176.094 0.147 0.000 1.122 121 V CA 1.261 63.653 62.300 0.152 0.000 1.141 121 V CB -1.102 30.789 31.823 0.113 0.000 0.735 121 V HN 0.818 nan 8.190 nan 0.000 0.498 122 L N 0.626 121.795 121.223 -0.090 0.000 2.093 122 L HA -0.064 4.276 4.340 0.000 0.000 0.208 122 L C 2.550 179.518 176.870 0.164 0.000 1.085 122 L CA 1.535 56.363 54.840 -0.021 0.000 0.755 122 L CB -0.785 41.201 42.059 -0.120 0.000 0.904 122 L HN 0.367 nan 8.230 nan 0.000 0.435 123 N N -0.527 118.140 118.700 -0.055 0.000 2.364 123 N HA -0.198 4.542 4.740 0.000 0.000 0.183 123 N C 1.605 177.009 175.510 -0.177 0.000 1.022 123 N CA 1.097 54.073 53.050 -0.123 0.000 0.883 123 N CB -0.327 38.025 38.487 -0.226 0.000 0.965 123 N HN 0.332 nan 8.380 nan 0.000 0.438 124 Y N 1.013 121.256 120.300 -0.096 0.000 2.403 124 Y HA 0.005 4.555 4.550 0.001 0.000 0.291 124 Y C 1.697 177.559 175.900 -0.062 0.000 1.143 124 Y CA 0.344 58.246 58.100 -0.330 0.000 1.257 124 Y CB -0.423 37.839 38.460 -0.329 0.000 0.984 124 Y HN -0.016 nan 8.280 nan 0.000 0.550 125 A N 0.686 123.589 122.820 0.138 0.000 2.916 125 A HA 0.290 4.610 4.320 0.000 0.000 0.254 125 A C 0.570 178.194 177.584 0.066 0.000 1.544 125 A CA 0.442 52.520 52.037 0.067 0.000 1.224 125 A CB -1.423 17.561 19.000 -0.025 0.000 1.012 125 A HN 0.274 nan 8.150 nan 0.000 0.636 126 T N -4.251 110.312 114.554 0.016 0.000 2.916 126 T HA 0.590 4.941 4.350 0.000 0.000 0.292 126 T C -2.088 172.275 174.700 -0.562 0.000 1.064 126 T CA -1.613 60.341 62.100 -0.244 0.000 1.011 126 T CB 2.063 70.909 68.868 -0.037 0.000 1.152 126 T HN -0.013 nan 8.240 nan 0.000 0.510 127 P HA -0.105 nan 4.420 nan 0.000 0.222 127 P C 1.245 178.409 177.300 -0.226 0.000 1.147 127 P CA 0.894 63.592 63.100 -0.670 0.000 0.790 127 P CB 0.207 31.658 31.700 -0.414 0.000 0.780 128 K N -0.344 119.933 120.400 -0.206 0.000 2.152 128 K HA -0.148 4.172 4.320 0.000 0.000 0.206 128 K C 0.828 177.158 176.600 -0.450 0.000 1.048 128 K CA 1.293 57.394 56.287 -0.309 0.000 0.933 128 K CB -0.366 31.923 32.500 -0.350 0.000 0.721 128 K HN 0.165 nan 8.250 nan 0.000 0.447 129 W N 2.021 123.312 121.300 -0.015 0.000 3.194 129 W HA 0.220 4.880 4.660 0.000 0.000 0.408 129 W C -0.151 176.436 176.519 0.112 0.000 1.072 129 W CA -0.853 56.538 57.345 0.077 0.000 1.953 129 W CB 0.172 29.727 29.460 0.160 0.000 1.091 129 W HN -0.156 nan 8.180 nan 0.000 0.699 130 K N 2.033 122.554 120.400 0.202 0.000 2.453 130 K HA -0.066 4.254 4.320 0.000 0.000 0.280 130 K C 0.804 177.506 176.600 0.170 0.000 1.045 130 K CA 0.641 57.075 56.287 0.246 0.000 1.059 130 K CB -0.203 32.429 32.500 0.220 0.000 0.901 130 K HN 0.124 nan 8.250 nan 0.000 0.475 131 N N 3.543 122.347 118.700 0.173 0.000 2.725 131 N HA -0.228 4.513 4.740 0.000 0.000 0.249 131 N C -0.505 175.095 175.510 0.149 0.000 1.103 131 N CA 1.126 54.252 53.050 0.126 0.000 0.707 131 N CB -0.582 37.950 38.487 0.076 0.000 1.043 131 N HN 0.743 nan 8.380 nan 0.000 0.553 132 R N -0.985 119.654 120.500 0.232 0.000 2.555 132 R HA 0.279 4.619 4.340 0.000 0.000 0.312 132 R C -0.175 176.347 176.300 0.370 0.000 0.938 132 R CA -0.278 55.992 56.100 0.284 0.000 1.112 132 R CB 0.997 31.461 30.300 0.274 0.000 1.535 132 R HN 0.125 nan 8.270 nan 0.000 0.525 133 I N 0.769 121.530 120.570 0.319 0.000 2.468 133 I HA 0.463 4.633 4.170 0.000 0.000 0.285 133 I C -0.493 175.725 176.117 0.169 0.000 1.039 133 I CA -0.657 60.746 61.300 0.171 0.000 1.074 133 I CB 1.707 39.748 38.000 0.068 0.000 1.228 133 I HN 0.070 nan 8.210 nan 0.000 0.436 134 G N 6.212 115.081 108.800 0.116 0.000 2.437 134 G HA2 0.590 4.550 3.960 0.000 0.000 0.319 134 G HA3 0.590 4.550 3.960 0.000 0.000 0.319 134 G C -1.555 173.419 174.900 0.125 0.000 1.158 134 G CA -0.352 44.855 45.100 0.177 0.000 0.899 134 G HN 0.699 nan 8.290 nan 0.000 0.502 135 Y N -2.181 118.073 120.300 -0.078 0.000 2.655 135 Y HA 0.675 5.225 4.550 0.001 0.000 0.336 135 Y C -1.088 174.587 175.900 -0.375 0.000 1.154 135 Y CA -1.733 56.185 58.100 -0.303 0.000 1.055 135 Y CB 1.471 39.648 38.460 -0.472 0.000 1.295 135 Y HN 0.391 nan 8.280 nan 0.000 0.465 136 V N 2.997 122.616 119.914 -0.493 0.000 2.305 136 V HA 0.280 4.401 4.120 0.000 0.000 0.275 136 V C -1.800 173.974 176.094 -0.533 0.000 1.020 136 V CA -1.575 60.469 62.300 -0.428 0.000 0.811 136 V CB 1.178 32.865 31.823 -0.226 0.000 1.031 136 V HN 0.798 nan 8.190 nan 0.000 0.439 137 P HA -0.162 nan 4.420 nan 0.000 0.218 137 P C 1.398 178.773 177.300 0.126 0.000 1.148 137 P CA 1.771 64.841 63.100 -0.050 0.000 0.822 137 P CB 0.137 31.870 31.700 0.055 0.000 0.784 138 T N -3.933 110.634 114.554 0.023 0.000 3.113 138 T HA 0.028 4.379 4.350 0.000 0.000 0.256 138 T C 1.091 175.843 174.700 0.086 0.000 1.131 138 T CA -0.022 62.111 62.100 0.055 0.000 1.074 138 T CB -0.880 67.994 68.868 0.010 0.000 0.944 138 T HN 0.071 nan 8.240 nan 0.000 0.516 139 S N 0.703 116.463 115.700 0.100 0.000 2.525 139 S HA 0.402 4.872 4.470 0.000 0.000 0.285 139 S C 1.734 176.452 174.600 0.196 0.000 1.283 139 S CA -0.149 58.133 58.200 0.136 0.000 1.072 139 S CB 0.464 63.740 63.200 0.126 0.000 0.867 139 S HN 0.471 nan 8.310 nan 0.000 0.492 140 G N 3.973 112.861 108.800 0.147 0.000 2.422 140 G HA2 -0.073 3.888 3.960 0.000 0.000 0.218 140 G HA3 -0.073 3.888 3.960 0.000 0.000 0.218 140 G C 1.577 176.564 174.900 0.145 0.000 1.146 140 G CA 0.713 45.891 45.100 0.129 0.000 0.769 140 G HN 1.019 nan 8.290 nan 0.000 0.547 141 A N 0.371 123.294 122.820 0.171 0.000 1.933 141 A HA 0.062 4.382 4.320 0.000 0.000 0.218 141 A C 2.138 179.848 177.584 0.209 0.000 1.175 141 A CA 1.508 53.647 52.037 0.170 0.000 0.628 141 A CB -0.534 18.578 19.000 0.187 0.000 0.814 141 A HN 0.346 nan 8.150 nan 0.000 0.444 142 F N 0.233 120.238 119.950 0.091 0.000 2.102 142 F HA -0.154 4.373 4.527 0.000 0.000 0.298 142 F C 1.891 177.766 175.800 0.126 0.000 1.105 142 F CA 1.691 59.768 58.000 0.127 0.000 1.239 142 F CB -0.518 38.561 39.000 0.132 0.000 0.991 142 F HN 0.211 nan 8.300 nan 0.000 0.474 143 L N 0.528 121.824 121.223 0.122 0.000 2.079 143 L HA -0.182 4.159 4.340 0.000 0.000 0.210 143 L C 2.282 179.134 176.870 -0.031 0.000 1.081 143 L CA 1.833 56.675 54.840 0.003 0.000 0.752 143 L CB -0.934 41.165 42.059 0.067 0.000 0.896 143 L HN 0.077 nan 8.230 nan 0.000 0.433 144 E N -0.497 119.711 120.200 0.013 0.000 2.077 144 E HA -0.275 4.075 4.350 0.000 0.000 0.193 144 E C 2.119 178.690 176.600 -0.050 0.000 0.989 144 E CA 1.268 57.667 56.400 -0.001 0.000 0.800 144 E CB -0.101 29.616 29.700 0.028 0.000 0.746 144 E HN 0.618 nan 8.360 nan 0.000 0.452 145 Q N 0.770 120.525 119.800 -0.074 0.000 2.084 145 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 145 Q C 2.148 178.000 176.000 -0.247 0.000 0.978 145 Q CA 1.418 57.127 55.803 -0.156 0.000 0.844 145 Q CB -0.363 28.298 28.738 -0.127 0.000 0.898 145 Q HN 0.311 nan 8.270 nan 0.000 0.426 146 I N -0.669 119.761 120.570 -0.233 0.000 2.127 146 I HA -0.290 3.880 4.170 0.000 0.000 0.241 146 I C 2.141 178.180 176.117 -0.131 0.000 1.075 146 I CA 1.162 62.353 61.300 -0.183 0.000 1.334 146 I CB -0.598 37.305 38.000 -0.161 0.000 1.040 146 I HN 0.060 nan 8.210 nan 0.000 0.405 147 V N 1.320 121.181 119.914 -0.088 0.000 2.317 147 V HA -0.378 3.742 4.120 0.000 0.000 0.251 147 V C 2.723 178.792 176.094 -0.042 0.000 1.065 147 V CA 2.262 64.540 62.300 -0.036 0.000 1.049 147 V CB -1.170 30.646 31.823 -0.011 0.000 0.651 147 V HN 0.559 nan 8.190 nan 0.000 0.450 148 A N -0.461 122.313 122.820 -0.076 0.000 1.930 148 A HA -0.114 4.207 4.320 0.000 0.000 0.217 148 A C 2.156 179.674 177.584 -0.109 0.000 1.175 148 A CA 1.722 53.711 52.037 -0.079 0.000 0.627 148 A CB -0.484 18.461 19.000 -0.091 0.000 0.815 148 A HN 0.535 nan 8.150 nan 0.000 0.443 149 I N -0.424 120.043 120.570 -0.171 0.000 2.394 149 I HA -0.174 3.996 4.170 0.000 0.000 0.251 149 I C 2.226 178.284 176.117 -0.099 0.000 1.136 149 I CA 0.793 61.978 61.300 -0.192 0.000 1.425 149 I CB -0.263 37.546 38.000 -0.319 0.000 1.079 149 I HN 0.135 nan 8.210 nan 0.000 0.425 150 V N 1.029 120.911 119.914 -0.054 0.000 2.358 150 V HA -0.266 3.854 4.120 0.000 0.000 0.246 150 V C 2.434 178.534 176.094 0.009 0.000 1.047 150 V CA 1.807 64.115 62.300 0.013 0.000 1.035 150 V CB -0.636 31.241 31.823 0.090 0.000 0.658 150 V HN 0.376 nan 8.190 nan 0.000 0.452 151 K N -0.265 120.133 120.400 -0.002 0.000 2.026 151 K HA -0.080 4.240 4.320 0.000 0.000 0.208 151 K C 2.085 178.675 176.600 -0.017 0.000 1.048 151 K CA 1.361 57.646 56.287 -0.004 0.000 0.929 151 K CB -0.238 32.261 32.500 -0.003 0.000 0.713 151 K HN 0.340 nan 8.250 nan 0.000 0.439 152 L N 0.326 121.528 121.223 -0.035 0.000 2.179 152 L HA -0.083 4.257 4.340 0.000 0.000 0.208 152 L C 1.605 178.451 176.870 -0.040 0.000 1.096 152 L CA 0.897 55.713 54.840 -0.040 0.000 0.779 152 L CB 0.129 42.153 42.059 -0.058 0.000 0.922 152 L HN 0.010 nan 8.230 nan 0.000 0.443 153 K N -0.385 119.988 120.400 -0.046 0.000 2.477 153 K HA 0.367 4.687 4.320 0.000 0.000 0.208 153 K C 0.371 176.960 176.600 -0.017 0.000 1.117 153 K CA 0.563 56.827 56.287 -0.038 0.000 1.039 153 K CB 1.211 33.675 32.500 -0.060 0.000 0.937 153 K HN 0.181 nan 8.250 nan 0.000 0.570 154 G N 1.812 110.608 108.800 -0.005 0.000 2.730 154 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 154 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 154 G C 0.488 175.409 174.900 0.036 0.000 1.343 154 G CA -0.036 45.073 45.100 0.015 0.000 0.826 154 G HN 0.127 nan 8.290 nan 0.000 0.582 155 E N 0.329 120.573 120.200 0.073 0.000 2.110 155 E HA -0.106 4.244 4.350 0.000 0.000 0.193 155 E C 2.811 179.450 176.600 0.066 0.000 0.988 155 E CA 1.949 58.416 56.400 0.112 0.000 0.804 155 E CB -0.266 29.549 29.700 0.191 0.000 0.745 155 E HN 1.110 nan 8.360 nan 0.000 0.458 156 A N 1.513 124.364 122.820 0.051 0.000 1.884 156 A HA -0.245 4.075 4.320 0.000 0.000 0.219 156 A C 2.451 180.062 177.584 0.045 0.000 1.197 156 A CA 2.471 54.534 52.037 0.043 0.000 0.637 156 A CB -1.028 17.991 19.000 0.032 0.000 0.827 156 A HN 0.436 nan 8.150 nan 0.000 0.450 157 A N -0.572 122.267 122.820 0.033 0.000 1.933 157 A HA 0.175 4.495 4.320 0.000 0.000 0.218 157 A C 2.511 180.134 177.584 0.064 0.000 1.175 157 A CA 2.171 54.228 52.037 0.033 0.000 0.628 157 A CB -1.008 17.986 19.000 -0.010 0.000 0.814 157 A HN 1.150 nan 8.150 nan 0.000 0.444 158 A N -0.653 122.192 122.820 0.042 0.000 1.877 158 A HA -0.033 4.287 4.320 0.000 0.000 0.216 158 A C 2.105 179.767 177.584 0.131 0.000 1.186 158 A CA 1.773 53.849 52.037 0.066 0.000 0.620 158 A CB -0.557 18.446 19.000 0.006 0.000 0.822 158 A HN 0.611 nan 8.150 nan 0.000 0.443 159 L N -0.492 120.775 121.223 0.075 0.000 2.179 159 L HA -0.007 4.334 4.340 0.000 0.000 0.208 159 L C 2.186 179.102 176.870 0.077 0.000 1.096 159 L CA 2.340 57.214 54.840 0.057 0.000 0.779 159 L CB -0.564 41.514 42.059 0.031 0.000 0.922 159 L HN 0.380 nan 8.230 nan 0.000 0.443 160 K N -0.813 119.646 120.400 0.099 0.000 2.009 160 K HA -0.294 4.026 4.320 0.000 0.000 0.210 160 K C 2.025 178.712 176.600 0.144 0.000 1.049 160 K CA 2.179 58.528 56.287 0.104 0.000 0.929 160 K CB -1.197 31.363 32.500 0.100 0.000 0.714 160 K HN 0.396 nan 8.250 nan 0.000 0.440 161 W N 1.108 122.396 121.300 -0.021 0.000 2.321 161 W HA -0.167 4.493 4.660 0.000 0.000 0.306 161 W C 1.585 178.081 176.519 -0.039 0.000 1.217 161 W CA 2.043 59.371 57.345 -0.029 0.000 1.257 161 W CB -0.350 29.076 29.460 -0.056 0.000 1.145 161 W HN 0.143 nan 8.180 nan 0.000 0.509 162 L N 0.362 121.573 121.223 -0.021 0.000 2.056 162 L HA -0.217 4.123 4.340 0.000 0.000 0.207 162 L C 2.586 179.342 176.870 -0.191 0.000 1.078 162 L CA 1.659 56.369 54.840 -0.217 0.000 0.749 162 L CB -0.837 41.187 42.059 -0.058 0.000 0.901 162 L HN -0.100 nan 8.230 nan 0.000 0.433 163 K N -0.136 120.219 120.400 -0.075 0.000 2.097 163 K HA -0.089 4.231 4.320 0.000 0.000 0.205 163 K C 2.084 178.656 176.600 -0.046 0.000 1.050 163 K CA 1.263 57.520 56.287 -0.050 0.000 0.938 163 K CB -0.414 32.084 32.500 -0.002 0.000 0.718 163 K HN 0.383 nan 8.250 nan 0.000 0.442 164 G N 1.085 109.885 108.800 0.000 0.000 2.471 164 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 164 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 164 G C 1.434 176.388 174.900 0.091 0.000 1.125 164 G CA 0.286 45.479 45.100 0.154 0.000 0.775 164 G HN 0.078 nan 8.290 nan 0.000 0.548 165 L N -0.399 120.683 121.223 -0.235 0.000 2.102 165 L HA 0.089 4.429 4.340 0.000 0.000 0.202 165 L C 2.757 179.483 176.870 -0.240 0.000 1.076 165 L CA 1.160 55.750 54.840 -0.416 0.000 0.761 165 L CB -0.208 41.231 42.059 -1.033 0.000 0.921 165 L HN 0.168 nan 8.230 nan 0.000 0.444 166 K N 0.786 121.061 120.400 -0.208 0.000 2.034 166 K HA -0.289 4.031 4.320 0.000 0.000 0.214 166 K C 1.873 178.430 176.600 -0.071 0.000 1.051 166 K CA 2.128 58.385 56.287 -0.049 0.000 0.931 166 K CB -0.171 32.289 32.500 -0.065 0.000 0.715 166 K HN 0.163 nan 8.250 nan 0.000 0.446 167 E N -0.290 119.795 120.200 -0.191 0.000 1.999 167 E HA -0.168 4.182 4.350 0.000 0.000 0.194 167 E C 1.835 178.207 176.600 -0.381 0.000 0.995 167 E CA 1.949 58.106 56.400 -0.405 0.000 0.825 167 E CB -0.682 28.534 29.700 -0.807 0.000 0.777 167 E HN 0.522 nan 8.360 nan 0.000 0.459 168 Y N -0.093 120.225 120.300 0.029 0.000 2.583 168 Y HA 0.294 4.844 4.550 0.001 0.000 0.293 168 Y C 1.219 177.184 175.900 0.107 0.000 1.157 168 Y CA 0.243 58.383 58.100 0.067 0.000 1.315 168 Y CB -0.167 38.347 38.460 0.090 0.000 1.021 168 Y HN 0.070 nan 8.280 nan 0.000 0.536 169 G N 0.425 109.358 108.800 0.222 0.000 2.471 169 G HA2 0.498 4.458 3.960 0.000 0.000 0.332 169 G HA3 0.498 4.458 3.960 0.000 0.000 0.332 169 G C -1.325 173.707 174.900 0.221 0.000 1.176 169 G CA -0.950 44.340 45.100 0.317 0.000 0.949 169 G HN 0.037 nan 8.290 nan 0.000 0.488 170 K N 1.551 122.000 120.400 0.082 0.000 2.425 170 K HA 0.451 4.772 4.320 0.000 0.000 0.259 170 K C -2.429 173.799 176.600 -0.619 0.000 0.978 170 K CA -1.882 54.273 56.287 -0.221 0.000 0.883 170 K CB 2.169 34.581 32.500 -0.145 0.000 1.110 170 K HN 0.248 nan 8.250 nan 0.000 0.436 171 P HA 0.143 nan 4.420 nan 0.000 0.282 171 P C -1.277 175.480 177.300 -0.905 0.000 1.249 171 P CA -0.233 62.215 63.100 -1.086 0.000 0.806 171 P CB 0.745 31.907 31.700 -0.897 0.000 0.984 172 Y N -0.279 119.744 120.300 -0.461 0.000 2.570 172 Y HA 0.468 5.019 4.550 0.000 0.000 0.345 172 Y C 1.571 177.318 175.900 -0.255 0.000 1.014 172 Y CA -0.780 57.141 58.100 -0.299 0.000 1.063 172 Y CB 1.653 39.952 38.460 -0.269 0.000 1.272 172 Y HN 0.382 nan 8.280 nan 0.000 0.477 173 A N 0.946 123.738 122.820 -0.046 0.000 1.929 173 A HA 0.072 4.393 4.320 0.000 0.000 0.216 173 A C 0.765 178.318 177.584 -0.051 0.000 1.176 173 A CA 1.410 53.410 52.037 -0.062 0.000 0.628 173 A CB 0.027 18.999 19.000 -0.047 0.000 0.816 173 A HN 0.434 nan 8.150 nan 0.000 0.444 174 K N -2.012 118.359 120.400 -0.049 0.000 2.466 174 K HA 0.371 4.691 4.320 0.000 0.000 0.260 174 K C -0.105 176.383 176.600 -0.188 0.000 1.011 174 K CA -0.531 55.704 56.287 -0.087 0.000 0.871 174 K CB 0.997 33.465 32.500 -0.053 0.000 1.404 174 K HN 0.217 nan 8.250 nan 0.000 0.450 175 N N -0.567 117.947 118.700 -0.311 0.000 2.354 175 N HA -0.079 4.661 4.740 0.000 0.000 0.179 175 N C 1.056 176.229 175.510 -0.561 0.000 1.021 175 N CA 0.837 53.525 53.050 -0.604 0.000 0.887 175 N CB 0.215 37.959 38.487 -1.239 0.000 0.974 175 N HN 0.350 nan 8.380 nan 0.000 0.437 176 S N 0.267 115.764 115.700 -0.338 0.000 2.382 176 S HA -0.107 4.363 4.470 0.000 0.000 0.228 176 S C 2.112 176.576 174.600 -0.227 0.000 1.027 176 S CA 0.708 58.792 58.200 -0.192 0.000 0.991 176 S CB -0.282 62.893 63.200 -0.041 0.000 0.823 176 S HN 0.248 nan 8.310 nan 0.000 0.469 177 V N 1.876 121.670 119.914 -0.200 0.000 2.379 177 V HA -0.008 4.112 4.120 0.000 0.000 0.245 177 V C 2.345 178.204 176.094 -0.392 0.000 1.044 177 V CA 1.654 63.841 62.300 -0.188 0.000 1.036 177 V CB -0.955 30.842 31.823 -0.044 0.000 0.664 177 V HN 0.440 nan 8.190 nan 0.000 0.453 178 A N 0.191 122.689 122.820 -0.537 0.000 1.940 178 A HA -0.192 4.128 4.320 0.000 0.000 0.219 178 A C 2.162 179.382 177.584 -0.607 0.000 1.176 178 A CA 2.253 53.750 52.037 -0.900 0.000 0.631 178 A CB -0.801 17.827 19.000 -0.621 0.000 0.814 178 A HN 0.624 nan 8.150 nan 0.000 0.446 179 L N -0.714 120.244 121.223 -0.441 0.000 2.017 179 L HA -0.143 4.197 4.340 0.000 0.000 0.208 179 L C 2.232 178.908 176.870 -0.324 0.000 1.073 179 L CA 2.503 57.138 54.840 -0.342 0.000 0.745 179 L CB -0.962 40.899 42.059 -0.330 0.000 0.894 179 L HN 0.347 nan 8.230 nan 0.000 0.432 180 Q N -0.352 119.244 119.800 -0.339 0.000 2.297 180 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 180 Q C 2.204 178.094 176.000 -0.182 0.000 0.962 180 Q CA 1.356 57.005 55.803 -0.258 0.000 0.879 180 Q CB -0.491 28.115 28.738 -0.221 0.000 0.947 180 Q HN 0.659 nan 8.270 nan 0.000 0.462 181 A N -0.478 122.188 122.820 -0.256 0.000 1.902 181 A HA -0.139 4.182 4.320 0.000 0.000 0.217 181 A C 2.173 179.679 177.584 -0.130 0.000 1.181 181 A CA 1.559 53.481 52.037 -0.191 0.000 0.623 181 A CB -0.663 18.119 19.000 -0.363 0.000 0.818 181 A HN 0.224 nan 8.150 nan 0.000 0.443 182 V N 0.065 119.876 119.914 -0.173 0.000 2.307 182 V HA -0.221 3.899 4.120 0.000 0.000 0.245 182 V C 2.583 178.663 176.094 -0.025 0.000 1.045 182 V CA 2.313 64.562 62.300 -0.084 0.000 1.024 182 V CB -0.806 30.957 31.823 -0.100 0.000 0.651 182 V HN 0.693 nan 8.190 nan 0.000 0.449 183 E N 0.950 121.135 120.200 -0.025 0.000 2.160 183 E HA -0.220 4.130 4.350 0.000 0.000 0.195 183 E C 1.953 178.604 176.600 0.086 0.000 0.991 183 E CA 1.586 58.030 56.400 0.074 0.000 0.810 183 E CB -0.367 29.365 29.700 0.053 0.000 0.742 183 E HN 0.566 nan 8.360 nan 0.000 0.466 184 N N -0.925 117.788 118.700 0.020 0.000 2.415 184 N HA 0.011 4.752 4.740 0.000 0.000 0.176 184 N C 0.584 176.091 175.510 -0.004 0.000 1.042 184 N CA 1.058 54.118 53.050 0.017 0.000 0.902 184 N CB 0.670 39.158 38.487 0.002 0.000 0.986 184 N HN 0.320 nan 8.380 nan 0.000 0.447 185 G N 1.263 110.059 108.800 -0.006 0.000 2.141 185 G HA2 -0.200 3.760 3.960 0.000 0.000 0.195 185 G HA3 -0.200 3.760 3.960 0.000 0.000 0.195 185 G C 0.580 175.485 174.900 0.008 0.000 1.012 185 G CA 0.129 45.225 45.100 -0.006 0.000 0.696 185 G HN 0.357 nan 8.290 nan 0.000 0.508 186 E N -0.983 119.225 120.200 0.013 0.000 2.170 186 E HA 0.392 4.742 4.350 0.000 0.000 0.191 186 E C 1.006 177.642 176.600 0.059 0.000 0.981 186 E CA 0.865 57.287 56.400 0.036 0.000 0.830 186 E CB 0.794 30.523 29.700 0.050 0.000 0.775 186 E HN 0.639 nan 8.360 nan 0.000 0.470 187 I N -0.228 120.373 120.570 0.052 0.000 2.775 187 I HA 0.041 4.211 4.170 0.000 0.000 0.295 187 I C -0.618 175.544 176.117 0.076 0.000 1.287 187 I CA -0.518 60.831 61.300 0.081 0.000 1.029 187 I CB 2.017 40.092 38.000 0.125 0.000 1.282 187 I HN -0.244 nan 8.210 nan 0.000 0.426 188 D N 4.627 125.101 120.400 0.122 0.000 2.149 188 D HA 0.044 4.685 4.640 0.000 0.000 0.198 188 D C 0.321 176.724 176.300 0.171 0.000 0.990 188 D CA 1.779 55.877 54.000 0.164 0.000 0.839 188 D CB 0.120 41.060 40.800 0.233 0.000 0.948 188 D HN 0.588 nan 8.370 nan 0.000 0.460 189 A N -1.424 121.468 122.820 0.120 0.000 2.540 189 A HA 0.764 5.085 4.320 0.000 0.000 0.291 189 A C -1.688 175.853 177.584 -0.073 0.000 1.083 189 A CA -0.060 51.992 52.037 0.024 0.000 0.650 189 A CB 1.031 20.037 19.000 0.010 0.000 1.292 189 A HN 0.183 nan 8.150 nan 0.000 0.435 190 A N -0.477 122.248 122.820 -0.159 0.000 2.609 190 A HA 0.732 5.053 4.320 0.000 0.000 0.291 190 A C -1.707 175.749 177.584 -0.214 0.000 1.096 190 A CA -0.491 51.439 52.037 -0.178 0.000 0.684 190 A CB 0.782 19.648 19.000 -0.225 0.000 1.282 190 A HN 1.168 nan 8.150 nan 0.000 0.412 191 L N 2.763 123.895 121.223 -0.153 0.000 2.265 191 L HA 0.610 4.950 4.340 0.000 0.000 0.289 191 L C -0.136 176.682 176.870 -0.088 0.000 1.033 191 L CA -0.488 54.293 54.840 -0.098 0.000 0.814 191 L CB 0.703 42.799 42.059 0.063 0.000 1.203 191 L HN 0.735 nan 8.230 nan 0.000 0.423 192 I N -0.420 120.076 120.570 -0.123 0.000 3.550 192 I HA 0.541 4.711 4.170 0.000 0.000 0.307 192 I C -1.039 175.018 176.117 -0.100 0.000 1.178 192 I CA -0.937 60.268 61.300 -0.159 0.000 1.001 192 I CB 1.715 39.536 38.000 -0.299 0.000 1.360 192 I HN 0.349 nan 8.210 nan 0.000 0.477 193 N N 2.797 121.438 118.700 -0.097 0.000 2.487 193 N HA 0.199 4.939 4.740 0.000 0.000 0.292 193 N C 0.932 176.360 175.510 -0.138 0.000 1.108 193 N CA -0.361 52.638 53.050 -0.084 0.000 0.956 193 N CB 1.464 39.864 38.487 -0.144 0.000 1.176 193 N HN 0.671 nan 8.380 nan 0.000 0.484 194 N N 2.596 121.292 118.700 -0.006 0.000 2.043 194 N HA -0.271 4.469 4.740 0.000 0.000 0.193 194 N C 1.567 177.237 175.510 0.267 0.000 1.037 194 N CA 1.902 55.064 53.050 0.187 0.000 0.851 194 N CB -0.807 37.957 38.487 0.461 0.000 1.027 194 N HN 0.729 nan 8.380 nan 0.000 0.422 195 Y N -0.491 119.959 120.300 0.251 0.000 2.181 195 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 195 Y C 2.245 178.206 175.900 0.102 0.000 1.179 195 Y CA 1.059 59.212 58.100 0.089 0.000 1.179 195 Y CB -1.445 36.937 38.460 -0.131 0.000 0.973 195 Y HN -0.067 nan 8.280 nan 0.000 0.519 196 Y N -1.006 119.148 120.300 -0.243 0.000 2.102 196 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 196 Y C 2.495 178.445 175.900 0.083 0.000 1.178 196 Y CA 1.848 59.904 58.100 -0.074 0.000 1.146 196 Y CB -0.860 37.475 38.460 -0.207 0.000 0.968 196 Y HN 0.367 nan 8.280 nan 0.000 0.504 197 W N 0.173 121.547 121.300 0.123 0.000 2.408 197 W HA -0.155 4.506 4.660 0.001 0.000 0.311 197 W C 2.384 178.972 176.519 0.116 0.000 1.190 197 W CA 2.196 59.595 57.345 0.090 0.000 1.321 197 W CB -0.806 28.619 29.460 -0.057 0.000 1.143 197 W HN 0.135 nan 8.180 nan 0.000 0.501 198 H N -0.276 118.928 119.070 0.224 0.000 2.426 198 H HA -0.147 4.409 4.556 0.000 0.000 0.298 198 H C 2.251 177.599 175.328 0.034 0.000 1.107 198 H CA 2.343 58.432 56.048 0.068 0.000 1.298 198 H CB -0.762 29.083 29.762 0.138 0.000 1.377 198 H HN 0.221 nan 8.280 nan 0.000 0.519 199 A N 0.370 123.290 122.820 0.166 0.000 1.873 199 A HA -0.170 4.150 4.320 0.000 0.000 0.215 199 A C 2.109 179.755 177.584 0.103 0.000 1.186 199 A CA 1.429 53.566 52.037 0.168 0.000 0.616 199 A CB -0.817 18.268 19.000 0.142 0.000 0.823 199 A HN 0.452 nan 8.150 nan 0.000 0.442 200 F N 0.943 120.811 119.950 -0.138 0.000 2.186 200 F HA 0.051 4.578 4.527 0.000 0.000 0.299 200 F C 2.435 178.043 175.800 -0.322 0.000 1.090 200 F CA 0.879 58.759 58.000 -0.200 0.000 1.307 200 F CB -0.498 38.377 39.000 -0.209 0.000 1.019 200 F HN 0.236 nan 8.300 nan 0.000 0.489 201 A N 0.763 123.196 122.820 -0.646 0.000 1.873 201 A HA -0.165 4.155 4.320 0.000 0.000 0.215 201 A C 2.409 179.736 177.584 -0.429 0.000 1.186 201 A CA 1.546 53.107 52.037 -0.793 0.000 0.616 201 A CB -0.859 17.348 19.000 -1.321 0.000 0.823 201 A HN 0.449 nan 8.150 nan 0.000 0.442 202 R N -0.063 120.303 120.500 -0.224 0.000 2.148 202 R HA -0.156 4.184 4.340 0.000 0.000 0.227 202 R C 2.008 178.229 176.300 -0.132 0.000 1.103 202 R CA 1.728 57.759 56.100 -0.115 0.000 0.983 202 R CB -0.229 30.081 30.300 0.018 0.000 0.874 202 R HN 0.715 nan 8.270 nan 0.000 0.451 203 E N 0.365 120.475 120.200 -0.149 0.000 2.015 203 E HA -0.152 4.198 4.350 0.000 0.000 0.191 203 E C 1.252 177.732 176.600 -0.201 0.000 0.991 203 E CA 1.134 57.456 56.400 -0.131 0.000 0.802 203 E CB 0.237 29.889 29.700 -0.081 0.000 0.759 203 E HN 0.132 nan 8.360 nan 0.000 0.447 204 K N -0.336 119.848 120.400 -0.359 0.000 2.361 204 K HA 0.146 4.466 4.320 0.000 0.000 0.196 204 K C 0.378 176.810 176.600 -0.280 0.000 1.039 204 K CA 0.798 56.872 56.287 -0.355 0.000 1.001 204 K CB 0.745 32.895 32.500 -0.584 0.000 0.795 204 K HN 0.295 nan 8.250 nan 0.000 0.495 205 G N 1.312 109.945 108.800 -0.278 0.000 3.402 205 G HA2 -0.211 3.750 3.960 0.000 0.000 0.686 205 G HA3 -0.211 3.750 3.960 0.000 0.000 0.686 205 G C 0.446 175.211 174.900 -0.225 0.000 0.983 205 G CA -0.068 44.911 45.100 -0.202 0.000 0.821 205 G HN -0.034 nan 8.290 nan 0.000 0.500 206 V N 2.385 122.187 119.914 -0.187 0.000 2.439 206 V HA -0.254 3.866 4.120 0.000 0.000 0.253 206 V C 2.657 178.699 176.094 -0.087 0.000 1.074 206 V CA 3.112 65.331 62.300 -0.134 0.000 1.076 206 V CB -0.088 31.729 31.823 -0.011 0.000 0.664 206 V HN 0.808 nan 8.190 nan 0.000 0.461 207 Q N -0.203 119.547 119.800 -0.084 0.000 2.364 207 Q HA -0.090 4.251 4.340 0.000 0.000 0.207 207 Q C 1.572 177.500 176.000 -0.120 0.000 0.970 207 Q CA 1.556 57.317 55.803 -0.069 0.000 0.888 207 Q CB -0.586 28.122 28.738 -0.050 0.000 0.951 207 Q HN 0.824 nan 8.270 nan 0.000 0.469 208 N N -0.277 118.318 118.700 -0.174 0.000 2.235 208 N HA 0.115 4.855 4.740 0.000 0.000 0.209 208 N C -0.782 174.528 175.510 -0.334 0.000 1.122 208 N CA -0.242 52.670 53.050 -0.230 0.000 0.845 208 N CB 1.075 39.445 38.487 -0.195 0.000 1.004 208 N HN -0.126 nan 8.380 nan 0.000 0.499 209 V N 0.901 120.635 119.914 -0.299 0.000 2.555 209 V HA 0.152 4.272 4.120 0.000 0.000 0.302 209 V C 0.406 176.399 176.094 -0.168 0.000 1.038 209 V CA -0.708 61.458 62.300 -0.224 0.000 0.887 209 V CB 1.694 33.430 31.823 -0.145 0.000 0.991 209 V HN 0.312 nan 8.190 nan 0.000 0.434 210 H N 1.313 120.457 119.070 0.122 0.000 2.563 210 H HA 0.084 4.640 4.556 0.000 0.000 0.264 210 H C 1.077 176.427 175.328 0.036 0.000 0.957 210 H CA 0.757 56.849 56.048 0.073 0.000 1.173 210 H CB 0.485 30.282 29.762 0.059 0.000 1.420 210 H HN 0.724 nan 8.280 nan 0.000 0.551 211 T N -0.305 114.376 114.554 0.211 0.000 2.934 211 T HA 0.636 4.986 4.350 0.000 0.000 0.283 211 T C 0.377 175.015 174.700 -0.103 0.000 1.005 211 T CA -0.970 61.148 62.100 0.030 0.000 1.041 211 T CB 2.621 71.579 68.868 0.150 0.000 1.042 211 T HN -0.023 nan 8.240 nan 0.000 0.505 212 R N 0.566 120.674 120.500 -0.654 0.000 2.799 212 R HA 0.540 4.880 4.340 0.000 0.000 0.270 212 R C -0.964 174.827 176.300 -0.848 0.000 1.010 212 R CA -0.926 54.671 56.100 -0.840 0.000 0.916 212 R CB 1.816 31.766 30.300 -0.584 0.000 1.228 212 R HN 0.686 nan 8.270 nan 0.000 0.469 213 L N 1.434 122.180 121.223 -0.795 0.000 2.325 213 L HA 0.458 4.799 4.340 0.000 0.000 0.279 213 L C 0.437 177.244 176.870 -0.106 0.000 1.054 213 L CA -0.683 53.862 54.840 -0.492 0.000 0.804 213 L CB 1.174 42.865 42.059 -0.614 0.000 1.200 213 L HN 0.452 nan 8.230 nan 0.000 0.436 214 N N 2.297 120.887 118.700 -0.183 0.000 2.372 214 N HA 0.379 5.119 4.740 0.000 0.000 0.285 214 N C -1.778 173.577 175.510 -0.258 0.000 1.008 214 N CA -0.409 52.597 53.050 -0.074 0.000 0.880 214 N CB 1.427 39.860 38.487 -0.089 0.000 1.239 214 N HN 0.262 nan 8.380 nan 0.000 0.484 215 F N 3.168 123.133 119.950 0.026 0.000 2.375 215 F HA 0.193 4.720 4.527 0.000 0.000 0.361 215 F C 1.651 177.466 175.800 0.024 0.000 1.117 215 F CA -0.923 57.096 58.000 0.030 0.000 1.037 215 F CB 1.438 40.469 39.000 0.053 0.000 1.192 215 F HN 0.314 nan 8.300 nan 0.000 0.452 216 V N 1.674 121.663 119.914 0.125 0.000 2.490 216 V HA -0.107 4.013 4.120 0.000 0.000 0.250 216 V C 1.488 177.653 176.094 0.118 0.000 1.061 216 V CA 0.849 63.187 62.300 0.063 0.000 1.064 216 V CB -0.877 30.948 31.823 0.005 0.000 0.670 216 V HN 0.935 nan 8.190 nan 0.000 0.461 217 R N -1.401 119.197 120.500 0.163 0.000 3.772 217 R HA -0.332 4.009 4.340 0.000 0.000 0.499 217 R C 0.846 177.293 176.300 0.246 0.000 0.241 217 R CA 1.300 57.514 56.100 0.191 0.000 1.562 217 R CB -1.650 28.789 30.300 0.232 0.000 0.987 217 R HN 0.690 nan 8.270 nan 0.000 0.571 218 H N 1.236 120.307 119.070 0.002 0.000 3.010 218 H HA -0.153 4.403 4.556 0.000 0.000 0.272 218 H C 0.336 175.655 175.328 -0.016 0.000 1.151 218 H CA 1.508 57.552 56.048 -0.008 0.000 1.159 218 H CB -0.840 28.916 29.762 -0.011 0.000 1.295 218 H HN 0.495 nan 8.280 nan 0.000 0.344 219 R N -1.902 118.645 120.500 0.077 0.000 3.963 219 R HA -0.175 4.166 4.340 0.000 0.000 0.394 219 R C 0.047 176.357 176.300 0.016 0.000 1.131 219 R CA 1.110 57.229 56.100 0.032 0.000 1.059 219 R CB -2.304 28.007 30.300 0.017 0.000 1.614 219 R HN 0.658 nan 8.270 nan 0.000 0.546 220 D N 0.738 121.153 120.400 0.025 0.000 2.368 220 D HA 0.126 4.767 4.640 0.000 0.000 0.240 220 D C -1.116 175.146 176.300 -0.062 0.000 1.169 220 D CA -1.285 52.699 54.000 -0.027 0.000 0.906 220 D CB 0.842 41.619 40.800 -0.038 0.000 1.187 220 D HN -0.146 nan 8.370 nan 0.000 0.435 221 P HA -0.020 nan 4.420 nan 0.000 0.219 221 P C 0.975 178.178 177.300 -0.162 0.000 1.146 221 P CA 1.144 64.145 63.100 -0.166 0.000 0.808 221 P CB 0.139 31.680 31.700 -0.266 0.000 0.779 222 G N -0.699 108.020 108.800 -0.134 0.000 2.744 222 G HA2 -0.000 3.960 3.960 0.000 0.000 0.211 222 G HA3 -0.000 3.960 3.960 0.000 0.000 0.211 222 G C 1.255 176.133 174.900 -0.038 0.000 1.143 222 G CA 0.546 45.593 45.100 -0.088 0.000 0.788 222 G HN 0.312 nan 8.290 nan 0.000 0.534 223 A N 0.006 122.812 122.820 -0.023 0.000 2.275 223 A HA 0.451 4.771 4.320 0.000 0.000 0.212 223 A C 0.920 178.494 177.584 -0.016 0.000 1.201 223 A CA -0.492 51.553 52.037 0.013 0.000 0.843 223 A CB -0.110 18.909 19.000 0.033 0.000 0.873 223 A HN 0.349 nan 8.150 nan 0.000 0.492 224 L N 1.222 122.423 121.223 -0.037 0.000 2.700 224 L HA 0.088 4.428 4.340 0.000 0.000 0.276 224 L C -0.413 176.416 176.870 -0.069 0.000 1.200 224 L CA 0.853 55.665 54.840 -0.047 0.000 0.951 224 L CB 0.039 42.066 42.059 -0.053 0.000 1.226 224 L HN 0.045 nan 8.230 nan 0.000 0.489 225 V N 5.544 125.384 119.914 -0.123 0.000 2.417 225 V HA 0.468 4.588 4.120 0.000 0.000 0.291 225 V C 0.341 176.201 176.094 -0.390 0.000 1.024 225 V CA -0.472 61.664 62.300 -0.272 0.000 0.861 225 V CB 1.802 33.383 31.823 -0.404 0.000 0.985 225 V HN 0.913 nan 8.190 nan 0.000 0.436 226 T N 4.877 119.232 114.554 -0.332 0.000 2.902 226 T HA 0.676 5.026 4.350 0.000 0.000 0.283 226 T C -0.891 173.569 174.700 -0.400 0.000 1.009 226 T CA -0.188 61.770 62.100 -0.237 0.000 1.051 226 T CB 1.051 69.885 68.868 -0.057 0.000 0.999 226 T HN 0.410 nan 8.240 nan 0.000 0.474 227 Y N -0.000 120.293 120.300 -0.011 0.000 2.602 227 Y HA 0.656 5.207 4.550 0.000 0.000 0.330 227 Y C 0.760 176.613 175.900 -0.078 0.000 1.114 227 Y CA -1.054 57.033 58.100 -0.022 0.000 1.182 227 Y CB 1.430 39.896 38.460 0.010 0.000 1.305 227 Y HN 0.526 nan 8.280 nan 0.000 0.502 228 S N -0.575 115.175 115.700 0.083 0.000 2.648 228 S HA 0.898 5.368 4.470 0.000 0.000 0.305 228 S C -0.283 174.285 174.600 -0.052 0.000 1.094 228 S CA -0.554 57.593 58.200 -0.088 0.000 0.983 228 S CB 1.864 64.941 63.200 -0.204 0.000 1.101 228 S HN 0.982 nan 8.310 nan 0.000 0.514 229 G N -0.366 108.349 108.800 -0.142 0.000 2.649 229 G HA2 0.748 4.708 3.960 0.000 0.000 0.290 229 G HA3 0.748 4.708 3.960 0.000 0.000 0.290 229 G C -1.890 173.016 174.900 0.010 0.000 1.426 229 G CA -0.357 44.746 45.100 0.004 0.000 0.794 229 G HN 0.947 nan 8.290 nan 0.000 0.483 230 A N -1.188 121.755 122.820 0.205 0.000 2.498 230 A HA 1.074 5.395 4.320 0.000 0.000 0.298 230 A C -0.299 177.483 177.584 0.329 0.000 1.075 230 A CA 0.074 52.284 52.037 0.289 0.000 0.714 230 A CB 1.699 20.946 19.000 0.413 0.000 1.299 230 A HN 2.439 nan 8.150 nan 0.000 0.407 231 A N 0.095 123.117 122.820 0.336 0.000 2.593 231 A HA 0.759 5.080 4.320 0.000 0.000 0.290 231 A C -1.444 176.296 177.584 0.261 0.000 1.126 231 A CA -0.469 51.762 52.037 0.323 0.000 0.695 231 A CB 1.151 20.381 19.000 0.384 0.000 1.290 231 A HN 1.487 nan 8.150 nan 0.000 0.414 232 V N 1.486 121.518 119.914 0.197 0.000 2.417 232 V HA 0.387 4.508 4.120 0.000 0.000 0.291 232 V C -0.537 175.623 176.094 0.109 0.000 1.024 232 V CA -0.620 61.763 62.300 0.139 0.000 0.861 232 V CB 1.137 33.025 31.823 0.108 0.000 0.985 232 V HN 0.713 nan 8.190 nan 0.000 0.436 233 L N 4.807 126.077 121.223 0.078 0.000 2.456 233 L HA 0.265 4.605 4.340 0.000 0.000 0.272 233 L C 1.467 178.356 176.870 0.031 0.000 1.189 233 L CA 0.527 55.393 54.840 0.044 0.000 0.846 233 L CB 0.195 42.257 42.059 0.005 0.000 1.111 233 L HN 0.593 nan 8.230 nan 0.000 0.475 234 K N 0.581 120.997 120.400 0.028 0.000 2.486 234 K HA -0.041 4.279 4.320 0.000 0.000 0.194 234 K C 1.383 177.990 176.600 0.011 0.000 1.033 234 K CA 0.914 57.214 56.287 0.022 0.000 1.004 234 K CB 0.138 32.652 32.500 0.023 0.000 0.798 234 K HN 0.753 nan 8.250 nan 0.000 0.495 235 S N -0.429 115.273 115.700 0.003 0.000 2.575 235 S HA 0.079 4.550 4.470 0.000 0.000 0.215 235 S C 0.483 175.074 174.600 -0.015 0.000 0.966 235 S CA -0.564 57.633 58.200 -0.006 0.000 0.911 235 S CB 0.183 63.377 63.200 -0.009 0.000 0.780 235 S HN -0.081 nan 8.310 nan 0.000 0.514 236 S N 2.996 118.687 115.700 -0.014 0.000 2.546 236 S HA 0.111 4.581 4.470 0.000 0.000 0.290 236 S C 0.816 175.409 174.600 -0.013 0.000 1.290 236 S CA -0.283 57.904 58.200 -0.021 0.000 1.069 236 S CB 0.593 63.788 63.200 -0.008 0.000 0.846 236 S HN 0.426 nan 8.310 nan 0.000 0.495 237 Q N 1.786 121.575 119.800 -0.019 0.000 2.360 237 Q HA 0.147 4.488 4.340 0.000 0.000 0.202 237 Q C -0.331 175.666 176.000 -0.005 0.000 0.915 237 Q CA 0.388 56.185 55.803 -0.011 0.000 0.943 237 Q CB -0.066 28.663 28.738 -0.015 0.000 1.064 237 Q HN 0.587 nan 8.270 nan 0.000 0.511 238 N N -0.385 118.312 118.700 -0.004 0.000 2.646 238 N HA 0.133 4.874 4.740 0.000 0.000 0.296 238 N C 0.250 175.772 175.510 0.019 0.000 1.886 238 N CA -0.098 52.957 53.050 0.008 0.000 0.855 238 N CB 0.882 39.373 38.487 0.006 0.000 1.336 238 N HN -0.083 nan 8.380 nan 0.000 0.496 239 K N 0.242 120.654 120.400 0.020 0.000 1.987 239 K HA -0.224 4.096 4.320 0.000 0.000 0.216 239 K C 1.208 177.836 176.600 0.047 0.000 1.051 239 K CA 1.871 58.177 56.287 0.031 0.000 0.942 239 K CB -0.052 32.465 32.500 0.028 0.000 0.722 239 K HN 0.229 nan 8.250 nan 0.000 0.444 240 D N 0.662 121.089 120.400 0.045 0.000 2.182 240 D HA -0.210 4.430 4.640 0.000 0.000 0.201 240 D C 1.825 178.172 176.300 0.078 0.000 0.986 240 D CA 1.379 55.412 54.000 0.055 0.000 0.847 240 D CB 0.071 40.898 40.800 0.043 0.000 0.942 240 D HN 0.317 nan 8.370 nan 0.000 0.467 241 E N -0.973 119.274 120.200 0.078 0.000 2.208 241 E HA -0.060 4.290 4.350 0.000 0.000 0.193 241 E C 1.797 178.486 176.600 0.149 0.000 0.988 241 E CA 0.814 57.285 56.400 0.117 0.000 0.828 241 E CB -0.092 29.663 29.700 0.091 0.000 0.763 241 E HN 0.320 nan 8.360 nan 0.000 0.478 242 A N 0.911 123.787 122.820 0.094 0.000 2.021 242 A HA -0.020 4.300 4.320 0.000 0.000 0.216 242 A C 1.865 179.524 177.584 0.125 0.000 1.163 242 A CA 0.629 52.715 52.037 0.083 0.000 0.676 242 A CB -0.073 18.950 19.000 0.038 0.000 0.818 242 A HN 0.092 nan 8.150 nan 0.000 0.453 243 K N 0.004 120.470 120.400 0.110 0.000 2.211 243 K HA -0.097 4.223 4.320 0.000 0.000 0.203 243 K C 1.995 178.668 176.600 0.121 0.000 1.050 243 K CA 1.354 57.704 56.287 0.105 0.000 0.945 243 K CB -0.048 32.501 32.500 0.081 0.000 0.732 243 K HN 0.436 nan 8.250 nan 0.000 0.451 244 K N 0.613 121.105 120.400 0.154 0.000 1.984 244 K HA -0.136 4.184 4.320 0.000 0.000 0.209 244 K C 1.958 178.678 176.600 0.200 0.000 1.046 244 K CA 1.253 57.662 56.287 0.203 0.000 0.934 244 K CB -0.192 32.474 32.500 0.277 0.000 0.717 244 K HN 0.005 nan 8.250 nan 0.000 0.438 245 F N 1.146 121.036 119.950 -0.100 0.000 2.091 245 F HA -0.250 4.277 4.527 0.001 0.000 0.299 245 F C 1.757 177.486 175.800 -0.118 0.000 1.103 245 F CA 1.427 59.131 58.000 -0.494 0.000 1.228 245 F CB -0.274 38.254 39.000 -0.787 0.000 0.984 245 F HN -0.176 nan 8.300 nan 0.000 0.477 246 V N 0.306 120.236 119.914 0.026 0.000 2.427 246 V HA -0.248 3.873 4.120 0.000 0.000 0.248 246 V C 2.704 178.784 176.094 -0.023 0.000 1.051 246 V CA 1.614 63.913 62.300 -0.003 0.000 1.048 246 V CB -1.456 30.446 31.823 0.131 0.000 0.666 246 V HN 0.485 nan 8.190 nan 0.000 0.456 247 A N -0.458 122.387 122.820 0.042 0.000 2.019 247 A HA -0.219 4.101 4.320 0.000 0.000 0.219 247 A C 2.067 179.689 177.584 0.062 0.000 1.164 247 A CA 1.780 53.852 52.037 0.058 0.000 0.644 247 A CB -0.638 18.415 19.000 0.088 0.000 0.805 247 A HN 0.551 nan 8.150 nan 0.000 0.449 248 F N 0.767 120.639 119.950 -0.129 0.000 2.146 248 F HA -0.059 4.469 4.527 0.000 0.000 0.298 248 F C 1.754 177.433 175.800 -0.201 0.000 1.096 248 F CA 1.312 59.223 58.000 -0.147 0.000 1.275 248 F CB -0.395 38.497 39.000 -0.180 0.000 1.008 248 F HN 0.141 nan 8.300 nan 0.000 0.480 249 L N 0.177 121.081 121.223 -0.531 0.000 2.083 249 L HA -0.163 4.177 4.340 0.000 0.000 0.209 249 L C 2.648 179.351 176.870 -0.278 0.000 1.083 249 L CA 1.264 55.789 54.840 -0.525 0.000 0.752 249 L CB -1.298 40.570 42.059 -0.318 0.000 0.899 249 L HN 0.241 nan 8.230 nan 0.000 0.433 250 A N -0.044 122.686 122.820 -0.150 0.000 2.169 250 A HA 0.220 4.541 4.320 0.000 0.000 0.212 250 A C 1.347 178.900 177.584 -0.052 0.000 1.153 250 A CA 0.669 52.670 52.037 -0.061 0.000 0.756 250 A CB -0.686 18.308 19.000 -0.009 0.000 0.813 250 A HN 0.354 nan 8.150 nan 0.000 0.471 251 G N -1.342 107.404 108.800 -0.090 0.000 2.547 251 G HA2 0.348 4.308 3.960 0.000 0.000 0.291 251 G HA3 0.348 4.308 3.960 0.000 0.000 0.291 251 G C 0.691 175.564 174.900 -0.045 0.000 1.211 251 G CA -0.008 45.075 45.100 -0.029 0.000 0.950 251 G HN 0.259 nan 8.290 nan 0.000 0.504 252 K N -0.583 119.828 120.400 0.018 0.000 2.009 252 K HA -0.135 4.186 4.320 0.000 0.000 0.210 252 K C 2.295 178.895 176.600 0.000 0.000 1.049 252 K CA 1.869 58.172 56.287 0.028 0.000 0.929 252 K CB -0.090 32.431 32.500 0.034 0.000 0.714 252 K HN 0.427 nan 8.250 nan 0.000 0.440 253 E N -0.468 119.756 120.200 0.039 0.000 2.085 253 E HA -0.126 4.224 4.350 0.000 0.000 0.194 253 E C 1.814 178.389 176.600 -0.042 0.000 0.994 253 E CA 1.488 57.950 56.400 0.104 0.000 0.801 253 E CB -0.461 29.422 29.700 0.306 0.000 0.743 253 E HN 0.540 nan 8.360 nan 0.000 0.453 254 G N -0.059 108.461 108.800 -0.467 0.000 2.430 254 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 254 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 254 G C 1.399 176.029 174.900 -0.450 0.000 1.146 254 G CA 0.165 44.634 45.100 -1.053 0.000 0.793 254 G HN 0.123 nan 8.290 nan 0.000 0.537 255 Q N 0.109 119.757 119.800 -0.254 0.000 2.230 255 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 255 Q C 2.618 178.585 176.000 -0.055 0.000 0.963 255 Q CA 0.470 56.203 55.803 -0.116 0.000 0.866 255 Q CB -0.063 28.642 28.738 -0.055 0.000 0.931 255 Q HN 0.437 nan 8.270 nan 0.000 0.452 256 R N -0.053 120.422 120.500 -0.042 0.000 2.193 256 R HA 0.077 4.417 4.340 0.000 0.000 0.213 256 R C 2.037 178.344 176.300 0.011 0.000 1.055 256 R CA 0.761 56.861 56.100 0.001 0.000 0.995 256 R CB -0.044 30.266 30.300 0.017 0.000 0.893 256 R HN 0.116 nan 8.270 nan 0.000 0.459 257 A N 1.194 124.010 122.820 -0.007 0.000 1.968 257 A HA -0.112 4.208 4.320 0.000 0.000 0.217 257 A C 2.020 179.622 177.584 0.030 0.000 1.169 257 A CA 0.831 52.885 52.037 0.028 0.000 0.638 257 A CB -0.179 18.852 19.000 0.051 0.000 0.812 257 A HN 0.209 nan 8.150 nan 0.000 0.446 258 L N 0.190 121.417 121.223 0.006 0.000 2.102 258 L HA -0.017 4.324 4.340 0.000 0.000 0.202 258 L C 2.460 179.371 176.870 0.069 0.000 1.076 258 L CA 2.715 57.576 54.840 0.034 0.000 0.761 258 L CB -0.968 41.105 42.059 0.022 0.000 0.921 258 L HN 0.444 nan 8.230 nan 0.000 0.444 259 T N -3.008 111.585 114.554 0.064 0.000 3.155 259 T HA 0.069 4.420 4.350 0.000 0.000 0.264 259 T C 1.547 176.371 174.700 0.206 0.000 1.160 259 T CA 0.709 62.880 62.100 0.119 0.000 1.075 259 T CB -0.508 68.401 68.868 0.067 0.000 0.921 259 T HN 0.360 nan 8.240 nan 0.000 0.533 260 A N 0.339 123.239 122.820 0.134 0.000 2.095 260 A HA 0.496 4.816 4.320 0.000 0.000 0.212 260 A C 2.144 179.803 177.584 0.125 0.000 1.162 260 A CA 0.443 52.523 52.037 0.073 0.000 0.753 260 A CB 0.152 19.172 19.000 0.032 0.000 0.840 260 A HN 0.454 nan 8.150 nan 0.000 0.468 261 V N -1.259 118.784 119.914 0.214 0.000 3.484 261 V HA 0.268 4.389 4.120 0.000 0.000 0.252 261 V C 0.837 177.120 176.094 0.316 0.000 1.282 261 V CA 0.427 62.864 62.300 0.229 0.000 1.104 261 V CB -0.004 31.883 31.823 0.107 0.000 0.868 261 V HN 0.475 nan 8.190 nan 0.000 0.457 262 R N 0.661 121.295 120.500 0.222 0.000 2.621 262 R HA 0.654 4.994 4.340 0.000 0.000 0.292 262 R C -0.195 175.866 176.300 -0.398 0.000 0.969 262 R CA -0.124 55.944 56.100 -0.053 0.000 0.887 262 R CB 1.861 32.133 30.300 -0.046 0.000 1.180 262 R HN 0.180 nan 8.270 nan 0.000 0.450 263 A N 3.841 126.116 122.820 -0.909 0.000 3.029 263 A HA 0.084 4.404 4.320 0.000 0.000 0.251 263 A C -0.045 177.259 177.584 -0.467 0.000 1.749 263 A CA 0.103 51.495 52.037 -1.075 0.000 1.386 263 A CB -0.483 17.850 19.000 -1.111 0.000 1.043 263 A HN 0.766 nan 8.150 nan 0.000 0.638 264 E N -0.282 119.735 120.200 -0.305 0.000 2.222 264 E HA 0.494 4.844 4.350 0.000 0.000 0.272 264 E C -1.301 175.211 176.600 -0.146 0.000 0.982 264 E CA -0.657 55.663 56.400 -0.132 0.000 0.842 264 E CB 0.759 30.407 29.700 -0.087 0.000 1.144 264 E HN 0.486 nan 8.360 nan 0.000 0.397 265 Y N 3.373 123.647 120.300 -0.045 0.000 2.393 265 Y HA 0.227 4.778 4.550 0.000 0.000 0.338 265 Y C -1.948 173.954 175.900 0.004 0.000 1.029 265 Y CA -2.271 55.817 58.100 -0.020 0.000 1.239 265 Y CB 0.571 39.020 38.460 -0.018 0.000 1.170 265 Y HN 0.392 nan 8.280 nan 0.000 0.515 266 P HA 0.066 nan 4.420 nan 0.000 0.271 266 P C 0.266 177.627 177.300 0.101 0.000 1.216 266 P CA 0.081 63.227 63.100 0.077 0.000 0.771 266 P CB 0.815 32.541 31.700 0.042 0.000 0.864 267 L N 1.170 122.446 121.223 0.089 0.000 2.592 267 L HA 0.142 4.482 4.340 0.000 0.000 0.227 267 L C 0.784 177.674 176.870 0.033 0.000 1.127 267 L CA 0.289 55.181 54.840 0.086 0.000 0.884 267 L CB -0.443 41.680 42.059 0.106 0.000 1.065 267 L HN 0.402 nan 8.230 nan 0.000 0.457 268 N N 0.598 119.308 118.700 0.018 0.000 2.437 268 N HA 0.208 4.949 4.740 0.000 0.000 0.259 268 N C -1.961 173.516 175.510 -0.055 0.000 0.983 268 N CA -1.846 51.197 53.050 -0.012 0.000 0.937 268 N CB 1.607 40.109 38.487 0.026 0.000 1.122 268 N HN -0.241 nan 8.380 nan 0.000 0.499 269 P HA -0.101 nan 4.420 nan 0.000 0.228 269 P C 0.370 177.540 177.300 -0.216 0.000 1.151 269 P CA 1.043 64.020 63.100 -0.205 0.000 0.770 269 P CB 0.114 31.651 31.700 -0.271 0.000 0.786 270 H N -1.798 117.281 119.070 0.015 0.000 2.482 270 H HA 0.098 4.654 4.556 0.000 0.000 0.286 270 H C 0.706 176.041 175.328 0.012 0.000 1.017 270 H CA 0.309 56.364 56.048 0.012 0.000 1.322 270 H CB -0.402 29.365 29.762 0.009 0.000 1.426 270 H HN -0.008 nan 8.280 nan 0.000 0.546 271 V N 2.482 122.458 119.914 0.102 0.000 2.715 271 V HA 0.046 4.166 4.120 0.000 0.000 0.299 271 V C 0.414 176.534 176.094 0.043 0.000 1.054 271 V CA -0.153 62.185 62.300 0.063 0.000 1.077 271 V CB 1.671 33.519 31.823 0.041 0.000 0.972 271 V HN -0.068 nan 8.190 nan 0.000 0.484 272 V N 3.945 123.881 119.914 0.037 0.000 2.376 272 V HA 0.328 4.448 4.120 0.000 0.000 0.287 272 V C 0.321 176.428 176.094 0.022 0.000 1.015 272 V CA -0.406 61.911 62.300 0.027 0.000 0.834 272 V CB 1.497 33.336 31.823 0.026 0.000 1.001 272 V HN 0.939 nan 8.190 nan 0.000 0.428 273 S N 3.264 118.976 115.700 0.020 0.000 2.569 273 S HA 0.047 4.518 4.470 0.000 0.000 0.274 273 S C 1.498 176.117 174.600 0.032 0.000 1.353 273 S CA 0.524 58.751 58.200 0.043 0.000 1.023 273 S CB 0.971 64.183 63.200 0.020 0.000 0.876 273 S HN 1.075 nan 8.310 nan 0.000 0.540 274 T N 1.460 116.024 114.554 0.018 0.000 3.081 274 T HA 0.276 4.626 4.350 0.000 0.000 0.250 274 T C 0.265 174.816 174.700 -0.248 0.000 1.100 274 T CA -0.015 61.996 62.100 -0.149 0.000 1.038 274 T CB -0.395 68.309 68.868 -0.273 0.000 0.962 274 T HN 0.390 nan 8.240 nan 0.000 0.516 275 F N 1.484 121.407 119.950 -0.044 0.000 2.450 275 F HA 0.504 5.031 4.527 0.000 0.000 0.328 275 F C 0.819 176.614 175.800 -0.009 0.000 1.068 275 F CA -1.795 56.194 58.000 -0.019 0.000 1.007 275 F CB 0.578 39.504 39.000 -0.124 0.000 1.251 275 F HN -0.171 nan 8.300 nan 0.000 0.492 276 N N 1.753 120.651 118.700 0.330 0.000 3.103 276 N HA 0.209 4.949 4.740 0.000 0.000 0.305 276 N C -1.447 174.169 175.510 0.177 0.000 1.232 276 N CA 0.162 53.364 53.050 0.253 0.000 1.190 276 N CB -0.511 38.178 38.487 0.337 0.000 1.461 276 N HN 0.339 nan 8.380 nan 0.000 0.538 277 L N 1.247 122.466 121.223 -0.006 0.000 2.313 277 L HA 0.429 4.770 4.340 0.000 0.000 0.283 277 L C 0.432 177.277 176.870 -0.042 0.000 1.013 277 L CA -1.088 53.647 54.840 -0.175 0.000 0.816 277 L CB 1.490 43.180 42.059 -0.615 0.000 1.236 277 L HN 0.218 nan 8.230 nan 0.000 0.419 278 E N 3.153 123.381 120.200 0.047 0.000 2.409 278 E HA 0.208 4.558 4.350 0.000 0.000 0.257 278 E C -2.337 174.350 176.600 0.144 0.000 1.150 278 E CA -1.351 55.086 56.400 0.062 0.000 0.942 278 E CB -0.169 29.525 29.700 -0.010 0.000 0.979 278 E HN 0.324 nan 8.360 nan 0.000 0.447 279 P HA -0.007 nan 4.420 nan 0.000 0.269 279 P C 0.517 177.883 177.300 0.111 0.000 1.209 279 P CA 0.057 63.213 63.100 0.093 0.000 0.776 279 P CB 0.484 32.209 31.700 0.040 0.000 0.876 280 I N 2.481 123.134 120.570 0.138 0.000 2.248 280 I HA -0.356 3.814 4.170 0.000 0.000 0.248 280 I C 1.754 177.854 176.117 -0.027 0.000 1.107 280 I CA 1.934 63.253 61.300 0.033 0.000 1.373 280 I CB -0.267 37.778 38.000 0.075 0.000 1.055 280 I HN 0.385 nan 8.210 nan 0.000 0.418 281 A N 0.978 123.801 122.820 0.004 0.000 1.873 281 A HA -0.256 4.064 4.320 0.000 0.000 0.218 281 A C 2.185 179.754 177.584 -0.026 0.000 1.193 281 A CA 1.844 53.875 52.037 -0.009 0.000 0.629 281 A CB -0.606 18.392 19.000 -0.005 0.000 0.826 281 A HN 0.383 nan 8.150 nan 0.000 0.447 282 K N -0.120 120.265 120.400 -0.025 0.000 2.362 282 K HA -0.087 4.233 4.320 0.000 0.000 0.202 282 K C 1.640 178.208 176.600 -0.053 0.000 1.045 282 K CA 0.879 57.146 56.287 -0.035 0.000 0.936 282 K CB -0.579 31.904 32.500 -0.027 0.000 0.747 282 K HN 0.599 nan 8.250 nan 0.000 0.467 283 L N 0.784 121.958 121.223 -0.082 0.000 2.275 283 L HA -0.082 4.258 4.340 0.000 0.000 0.215 283 L C 0.308 177.158 176.870 -0.033 0.000 1.119 283 L CA 0.484 55.267 54.840 -0.095 0.000 0.790 283 L CB -0.568 41.368 42.059 -0.205 0.000 0.919 283 L HN 0.263 nan 8.230 nan 0.000 0.443 284 E N -0.206 119.975 120.200 -0.032 0.000 2.228 284 E HA -0.224 4.126 4.350 0.000 0.000 0.213 284 E C 0.266 176.865 176.600 -0.001 0.000 1.282 284 E CA 0.075 56.464 56.400 -0.017 0.000 0.707 284 E CB -1.088 28.598 29.700 -0.023 0.000 1.150 284 E HN 0.508 nan 8.360 nan 0.000 0.362 285 A N 1.801 124.615 122.820 -0.010 0.000 2.371 285 A HA 0.421 4.741 4.320 0.000 0.000 0.257 285 A C -1.661 175.930 177.584 0.013 0.000 1.089 285 A CA -1.064 50.970 52.037 -0.005 0.000 0.794 285 A CB 0.287 19.273 19.000 -0.025 0.000 1.029 285 A HN 0.068 nan 8.150 nan 0.000 0.488 286 P HA 0.051 nan 4.420 nan 0.000 0.271 286 P C -0.831 176.486 177.300 0.028 0.000 1.216 286 P CA -0.128 62.977 63.100 0.008 0.000 0.776 286 P CB 0.633 32.326 31.700 -0.012 0.000 0.881 287 Q N 1.621 121.436 119.800 0.025 0.000 2.294 287 Q HA 0.407 4.748 4.340 0.000 0.000 0.257 287 Q C -0.361 175.657 176.000 0.029 0.000 0.955 287 Q CA -0.379 55.445 55.803 0.036 0.000 0.936 287 Q CB 1.209 29.959 28.738 0.021 0.000 1.188 287 Q HN 0.412 nan 8.270 nan 0.000 0.420 288 V N 0.120 120.062 119.914 0.046 0.000 3.087 288 V HA 0.675 4.795 4.120 0.000 0.000 0.306 288 V C -0.163 175.961 176.094 0.050 0.000 1.187 288 V CA -0.968 61.354 62.300 0.037 0.000 0.999 288 V CB 1.694 33.534 31.823 0.028 0.000 1.049 288 V HN 0.788 nan 8.190 nan 0.000 0.431 289 S N 2.231 117.955 115.700 0.040 0.000 2.624 289 S HA 0.792 5.262 4.470 0.000 0.000 0.263 289 S C 0.508 175.141 174.600 0.056 0.000 1.287 289 S CA -0.068 58.161 58.200 0.048 0.000 0.990 289 S CB 1.052 64.275 63.200 0.038 0.000 0.950 289 S HN 2.279 nan 8.310 nan 0.000 0.561 290 A N 0.986 123.843 122.820 0.062 0.000 2.425 290 A HA 0.481 4.801 4.320 0.000 0.000 0.249 290 A C 0.664 178.271 177.584 0.039 0.000 1.084 290 A CA -0.291 51.777 52.037 0.053 0.000 0.781 290 A CB -0.346 18.681 19.000 0.045 0.000 1.019 290 A HN 0.890 nan 8.150 nan 0.000 0.490 291 T N 1.390 115.963 114.554 0.032 0.000 2.932 291 T HA 0.417 4.768 4.350 0.000 0.000 0.312 291 T C 0.773 175.489 174.700 0.027 0.000 1.071 291 T CA 0.632 62.749 62.100 0.029 0.000 1.128 291 T CB -0.210 68.674 68.868 0.026 0.000 0.984 291 T HN 1.072 nan 8.240 nan 0.000 0.549 292 T N 1.079 115.651 114.554 0.030 0.000 2.922 292 T HA 0.444 4.795 4.350 0.000 0.000 0.281 292 T C 1.602 176.320 174.700 0.030 0.000 1.005 292 T CA -0.615 61.502 62.100 0.028 0.000 0.982 292 T CB 0.820 69.705 68.868 0.027 0.000 1.158 292 T HN 0.288 nan 8.240 nan 0.000 0.566 293 V N 0.904 120.835 119.914 0.027 0.000 2.295 293 V HA -0.159 3.961 4.120 0.000 0.000 0.246 293 V C 2.988 179.103 176.094 0.036 0.000 1.049 293 V CA 2.279 64.596 62.300 0.028 0.000 1.024 293 V CB -1.427 30.409 31.823 0.023 0.000 0.648 293 V HN 0.978 nan 8.190 nan 0.000 0.447 294 S N -0.266 115.455 115.700 0.035 0.000 2.368 294 S HA -0.217 4.254 4.470 0.000 0.000 0.225 294 S C 1.931 176.575 174.600 0.073 0.000 1.030 294 S CA 1.675 59.901 58.200 0.043 0.000 0.999 294 S CB -0.333 62.881 63.200 0.023 0.000 0.844 294 S HN 0.725 nan 8.310 nan 0.000 0.459 295 E N 0.920 121.161 120.200 0.067 0.000 2.204 295 E HA -0.095 4.255 4.350 0.000 0.000 0.194 295 E C 1.961 178.619 176.600 0.097 0.000 0.989 295 E CA 0.746 57.206 56.400 0.100 0.000 0.824 295 E CB -0.046 29.693 29.700 0.066 0.000 0.756 295 E HN 0.441 nan 8.360 nan 0.000 0.477 296 K N 0.531 120.969 120.400 0.063 0.000 2.186 296 K HA -0.040 4.280 4.320 0.000 0.000 0.202 296 K C 1.993 178.623 176.600 0.049 0.000 1.052 296 K CA 0.434 56.748 56.287 0.045 0.000 0.965 296 K CB 0.166 32.688 32.500 0.037 0.000 0.746 296 K HN 0.006 nan 8.250 nan 0.000 0.457 297 E N 0.532 120.771 120.200 0.065 0.000 2.106 297 E HA -0.186 4.164 4.350 0.000 0.000 0.192 297 E C 1.913 178.569 176.600 0.094 0.000 0.984 297 E CA 1.239 57.678 56.400 0.066 0.000 0.806 297 E CB -0.019 29.718 29.700 0.063 0.000 0.750 297 E HN 0.328 nan 8.360 nan 0.000 0.458 298 H N 0.485 119.562 119.070 0.011 0.000 2.307 298 H HA 0.055 4.612 4.556 0.000 0.000 0.303 298 H C 1.790 177.124 175.328 0.010 0.000 1.073 298 H CA 2.109 58.163 56.048 0.009 0.000 1.338 298 H CB -0.292 29.474 29.762 0.005 0.000 1.389 298 H HN 0.093 nan 8.280 nan 0.000 0.503 299 A N -0.610 122.125 122.820 -0.141 0.000 2.024 299 A HA -0.167 4.153 4.320 0.000 0.000 0.220 299 A C 2.443 179.960 177.584 -0.112 0.000 1.164 299 A CA 2.042 53.968 52.037 -0.185 0.000 0.643 299 A CB -0.966 17.986 19.000 -0.081 0.000 0.806 299 A HN 0.583 nan 8.150 nan 0.000 0.451 300 T N -0.912 113.614 114.554 -0.047 0.000 2.857 300 T HA -0.076 4.274 4.350 0.000 0.000 0.266 300 T C 2.103 176.792 174.700 -0.019 0.000 1.048 300 T CA 1.519 63.614 62.100 -0.009 0.000 1.139 300 T CB -0.174 68.704 68.868 0.017 0.000 0.874 300 T HN 0.379 nan 8.240 nan 0.000 0.455 301 R N 0.832 121.312 120.500 -0.032 0.000 2.115 301 R HA 0.173 4.513 4.340 0.000 0.000 0.230 301 R C 2.166 178.438 176.300 -0.048 0.000 1.111 301 R CA 0.821 56.911 56.100 -0.018 0.000 0.976 301 R CB -0.719 29.595 30.300 0.024 0.000 0.870 301 R HN 0.390 nan 8.270 nan 0.000 0.445 302 L N -0.445 120.707 121.223 -0.119 0.000 2.156 302 L HA -0.076 4.264 4.340 0.000 0.000 0.208 302 L C 1.969 178.812 176.870 -0.045 0.000 1.095 302 L CA 0.731 55.508 54.840 -0.105 0.000 0.770 302 L CB -0.380 41.570 42.059 -0.183 0.000 0.914 302 L HN 0.182 nan 8.230 nan 0.000 0.439 303 L N -0.104 121.102 121.223 -0.027 0.000 1.976 303 L HA -0.231 4.109 4.340 0.000 0.000 0.209 303 L C 2.581 179.462 176.870 0.017 0.000 1.071 303 L CA 1.567 56.418 54.840 0.019 0.000 0.746 303 L CB -0.545 41.545 42.059 0.053 0.000 0.890 303 L HN 0.274 nan 8.230 nan 0.000 0.432 304 E N -0.149 120.058 120.200 0.011 0.000 2.070 304 E HA -0.320 4.030 4.350 0.000 0.000 0.197 304 E C 2.152 178.755 176.600 0.004 0.000 1.004 304 E CA 1.449 57.855 56.400 0.010 0.000 0.805 304 E CB -0.250 29.456 29.700 0.009 0.000 0.744 304 E HN 0.528 nan 8.360 nan 0.000 0.451 305 Q N -0.347 119.453 119.800 -0.001 0.000 2.368 305 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 305 Q C 1.803 177.801 176.000 -0.004 0.000 0.982 305 Q CA 1.058 56.861 55.803 -0.001 0.000 0.884 305 Q CB 0.013 28.750 28.738 -0.002 0.000 0.933 305 Q HN 0.270 nan 8.270 nan 0.000 0.460 306 A N -1.176 121.641 122.820 -0.006 0.000 2.169 306 A HA 0.381 4.701 4.320 0.000 0.000 0.210 306 A C 1.533 179.110 177.584 -0.012 0.000 1.168 306 A CA 0.877 52.905 52.037 -0.014 0.000 0.813 306 A CB 0.349 19.336 19.000 -0.023 0.000 0.861 306 A HN 0.415 nan 8.150 nan 0.000 0.481 307 G N -0.803 107.996 108.800 -0.002 0.000 2.349 307 G HA2 -0.351 3.610 3.960 0.000 0.000 0.213 307 G HA3 -0.351 3.610 3.960 0.000 0.000 0.213 307 G C 1.135 176.043 174.900 0.013 0.000 1.044 307 G CA 0.398 45.497 45.100 -0.002 0.000 0.633 307 G HN 0.288 nan 8.290 nan 0.000 0.506 308 M N 0.550 120.171 119.600 0.034 0.000 2.327 308 M HA 0.019 4.500 4.480 0.000 0.000 0.258 308 M C 1.252 177.585 176.300 0.055 0.000 1.079 308 M CA 1.842 57.185 55.300 0.071 0.000 1.056 308 M CB -0.176 32.507 32.600 0.139 0.000 1.387 308 M HN 0.381 nan 8.290 nan 0.000 0.423 309 K N 0.000 120.423 120.400 0.038 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.305 56.287 0.029 0.000 0.838 309 K CB 0.000 32.525 32.500 0.042 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543