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 2g7y_1_B DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcKYG NKGcNGGFMT TXXXAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NSVGVDARHP SFFXXXXLYR DATA SEQUENCE SGVYYQNVNH GVXXXXXXLV VGYGKNSWXX XXXXXXXXGH NFGEEGYIRM DATA SEQUENCE ARNASFPSXX XXXXXYPEI 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.133 176.117 0.027 0.000 1.063 0 I CA 0.000 61.310 61.300 0.017 0.000 1.566 0 I CB 0.000 38.008 38.000 0.013 0.000 1.214 1 L N 4.941 126.186 121.223 0.037 0.000 2.334 1 L HA 0.626 4.967 4.340 0.000 0.000 0.272 1 L C -2.116 174.806 176.870 0.088 0.000 1.020 1 L CA -1.707 53.174 54.840 0.068 0.000 0.812 1 L CB 1.358 43.463 42.059 0.077 0.000 1.264 1 L HN 0.322 nan 8.230 nan 0.000 0.439 2 P HA 0.076 nan 4.420 nan 0.000 0.269 2 P C -0.316 177.082 177.300 0.163 0.000 1.209 2 P CA -0.272 62.872 63.100 0.073 0.000 0.776 2 P CB 0.642 32.338 31.700 -0.007 0.000 0.876 3 D N -0.420 120.040 120.400 0.099 0.000 2.178 3 D HA -0.030 4.610 4.640 0.000 0.000 0.202 3 D C 0.111 176.519 176.300 0.180 0.000 0.974 3 D CA 1.478 55.562 54.000 0.139 0.000 0.841 3 D CB 0.133 40.969 40.800 0.060 0.000 0.953 3 D HN 0.229 nan 8.370 nan 0.000 0.478 4 S N -1.047 114.635 115.700 -0.030 0.000 2.564 4 S HA 0.629 5.099 4.470 0.000 0.000 0.274 4 S C -0.774 173.510 174.600 -0.527 0.000 1.124 4 S CA -0.802 57.240 58.200 -0.263 0.000 0.869 4 S CB 3.099 66.215 63.200 -0.140 0.000 1.105 4 S HN -0.182 nan 8.310 nan 0.000 0.472 5 V N 1.819 121.251 119.914 -0.804 0.000 2.888 5 V HA 0.636 4.756 4.120 0.000 0.000 0.309 5 V C -1.559 174.265 176.094 -0.450 0.000 1.114 5 V CA -0.649 61.246 62.300 -0.675 0.000 0.940 5 V CB 2.261 33.596 31.823 -0.814 0.000 1.021 5 V HN 0.916 nan 8.190 nan 0.000 0.426 6 D N 1.947 122.117 120.400 -0.383 0.000 2.375 6 D HA 0.254 4.894 4.640 0.000 0.000 0.241 6 D C 0.001 176.172 176.300 -0.215 0.000 1.361 6 D CA -0.443 53.430 54.000 -0.211 0.000 0.995 6 D CB 1.043 41.743 40.800 -0.168 0.000 1.312 6 D HN 0.482 nan 8.370 nan 0.000 0.576 7 W N 2.548 123.812 121.300 -0.060 0.000 2.538 7 W HA -0.001 4.659 4.660 -0.000 0.000 0.254 7 W C 2.103 178.610 176.519 -0.020 0.000 1.249 7 W CA 0.222 57.549 57.345 -0.031 0.000 1.253 7 W CB 0.128 29.587 29.460 -0.003 0.000 1.130 7 W HN 0.312 nan 8.180 nan 0.000 0.618 8 R N 0.242 120.816 120.500 0.123 0.000 2.115 8 R HA -0.116 4.224 4.340 0.000 0.000 0.230 8 R C 1.651 177.962 176.300 0.018 0.000 1.111 8 R CA 1.403 57.544 56.100 0.069 0.000 0.976 8 R CB -0.404 29.887 30.300 -0.013 0.000 0.870 8 R HN 0.348 nan 8.270 nan 0.000 0.445 9 E N 0.836 121.012 120.200 -0.041 0.000 2.268 9 E HA -0.141 4.210 4.350 0.000 0.000 0.195 9 E C 1.052 177.622 176.600 -0.050 0.000 0.995 9 E CA 0.851 57.212 56.400 -0.066 0.000 0.836 9 E CB 0.103 29.732 29.700 -0.119 0.000 0.763 9 E HN 0.330 nan 8.360 nan 0.000 0.491 10 K N -0.073 120.309 120.400 -0.030 0.000 2.417 10 K HA 0.137 4.458 4.320 0.000 0.000 0.196 10 K C 0.788 177.444 176.600 0.094 0.000 1.023 10 K CA 0.384 56.677 56.287 0.010 0.000 1.122 10 K CB 0.769 33.254 32.500 -0.025 0.000 0.850 10 K HN 0.152 nan 8.250 nan 0.000 0.521 11 G N 1.089 109.942 108.800 0.088 0.000 2.221 11 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 11 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 11 G C 0.466 175.440 174.900 0.123 0.000 1.041 11 G CA 0.225 45.380 45.100 0.091 0.000 0.807 11 G HN 0.451 nan 8.290 nan 0.000 0.502 12 C N -0.125 119.284 119.300 0.182 0.000 3.000 12 C HA 0.554 5.014 4.460 0.000 0.000 0.286 12 C C 0.879 175.947 174.990 0.129 0.000 1.343 12 C CA -0.221 58.897 59.018 0.166 0.000 1.742 12 C CB -0.502 27.384 27.740 0.243 0.000 2.200 12 C HN 0.424 nan 8.230 nan 0.000 0.621 13 V N 1.640 121.638 119.914 0.139 0.000 2.525 13 V HA 0.431 4.551 4.120 0.000 0.000 0.299 13 V C 0.537 176.706 176.094 0.126 0.000 1.034 13 V CA -0.269 62.115 62.300 0.139 0.000 0.863 13 V CB 1.814 33.754 31.823 0.195 0.000 0.999 13 V HN 0.461 nan 8.190 nan 0.000 0.423 14 T N 1.160 115.779 114.554 0.107 0.000 2.732 14 T HA 0.413 4.763 4.350 0.000 0.000 0.287 14 T C 0.261 175.034 174.700 0.121 0.000 0.993 14 T CA -0.553 61.606 62.100 0.099 0.000 0.966 14 T CB 0.745 69.660 68.868 0.079 0.000 1.047 14 T HN 0.889 nan 8.240 nan 0.000 0.527 15 E N 0.072 120.341 120.200 0.115 0.000 2.422 15 E HA 0.269 4.619 4.350 0.000 0.000 0.260 15 E C -0.608 176.072 176.600 0.133 0.000 1.108 15 E CA -0.975 55.515 56.400 0.150 0.000 0.943 15 E CB 0.372 30.164 29.700 0.154 0.000 0.961 15 E HN 0.393 nan 8.360 nan 0.000 0.443 16 V N 2.725 122.745 119.914 0.177 0.000 2.637 16 V HA 0.047 4.167 4.120 0.000 0.000 0.296 16 V C 0.474 176.510 176.094 -0.097 0.000 1.046 16 V CA -0.031 62.275 62.300 0.011 0.000 1.066 16 V CB 0.779 32.627 31.823 0.043 0.000 0.968 16 V HN 0.610 nan 8.190 nan 0.000 0.483 17 K N 3.284 123.520 120.400 -0.274 0.000 2.168 17 K HA 0.434 4.754 4.320 0.000 0.000 0.239 17 K C -0.934 175.392 176.600 -0.457 0.000 0.999 17 K CA -0.673 55.378 56.287 -0.394 0.000 0.900 17 K CB 1.618 33.740 32.500 -0.629 0.000 1.111 17 K HN 0.641 nan 8.250 nan 0.000 0.452 18 Y N 1.871 121.868 120.300 -0.506 0.000 2.376 18 Y HA 0.063 4.614 4.550 0.000 0.000 0.326 18 Y C 1.297 177.046 175.900 -0.252 0.000 0.970 18 Y CA -0.251 57.653 58.100 -0.325 0.000 1.248 18 Y CB 1.104 39.459 38.460 -0.176 0.000 1.117 18 Y HN 0.598 nan 8.280 nan 0.000 0.476 19 Q N 4.447 123.882 119.800 -0.609 0.000 2.369 19 Q HA 0.253 4.593 4.340 0.000 0.000 0.206 19 Q C 1.180 177.142 176.000 -0.064 0.000 0.963 19 Q CA 0.751 56.426 55.803 -0.213 0.000 0.894 19 Q CB 0.211 28.914 28.738 -0.059 0.000 0.965 19 Q HN 0.933 nan 8.270 nan 0.000 0.475 20 G N 1.164 109.521 108.800 -0.739 0.000 2.547 20 G HA2 -0.363 3.597 3.960 0.000 0.000 0.271 20 G HA3 -0.363 3.597 3.960 0.000 0.000 0.271 20 G C 0.445 175.231 174.900 -0.189 0.000 1.209 20 G CA 0.237 45.065 45.100 -0.453 0.000 0.959 20 G HN 0.342 nan 8.290 nan 0.000 0.563 21 S N -0.654 115.017 115.700 -0.049 0.000 2.607 21 S HA 0.188 4.658 4.470 0.000 0.000 0.224 21 S C 0.991 175.600 174.600 0.015 0.000 0.969 21 S CA 0.809 58.994 58.200 -0.025 0.000 0.927 21 S CB -0.422 62.774 63.200 -0.007 0.000 0.772 21 S HN 1.044 nan 8.310 nan 0.000 0.533 22 c N 2.509 121.144 118.600 0.059 0.000 2.330 22 c HA 0.681 5.252 4.570 0.000 0.000 0.344 22 c C 1.337 175.523 174.090 0.160 0.000 1.273 22 c CA -0.972 55.424 56.329 0.111 0.000 1.879 22 c CB -0.350 42.242 42.510 0.136 0.000 2.376 22 c HN 0.453 nan 8.230 nan 0.000 0.534 23 G N 4.628 113.521 108.800 0.155 0.000 3.316 23 G HA2 0.430 4.390 3.960 0.000 0.000 0.255 23 G HA3 0.430 4.390 3.960 0.000 0.000 0.255 23 G C 0.700 175.752 174.900 0.254 0.000 0.880 23 G CA 0.422 45.640 45.100 0.197 0.000 1.956 23 G HN 1.283 nan 8.290 nan 0.000 0.634 24 A N 0.239 123.153 122.820 0.157 0.000 2.460 24 A HA 0.208 4.528 4.320 0.000 0.000 0.258 24 A C 2.224 179.637 177.584 -0.284 0.000 1.300 24 A CA 0.555 52.486 52.037 -0.177 0.000 0.913 24 A CB -0.795 18.097 19.000 -0.179 0.000 1.031 24 A HN 0.940 nan 8.150 nan 0.000 0.512 25 C N -1.047 118.244 119.300 -0.014 0.000 2.403 25 C HA -0.189 4.271 4.460 0.000 0.000 0.277 25 C C 2.495 177.371 174.990 -0.191 0.000 1.248 25 C CA 0.855 59.805 59.018 -0.114 0.000 1.762 25 C CB -1.979 25.558 27.740 -0.339 0.000 2.014 25 C HN 0.864 nan 8.230 nan 0.000 0.486 26 W N 2.585 123.762 121.300 -0.206 0.000 2.358 26 W HA 0.032 4.692 4.660 -0.000 0.000 0.303 26 W C 2.254 178.620 176.519 -0.253 0.000 1.208 26 W CA 1.390 58.590 57.345 -0.241 0.000 1.274 26 W CB -1.597 27.707 29.460 -0.260 0.000 1.138 26 W HN 0.470 nan 8.180 nan 0.000 0.515 27 A N 0.978 123.020 122.820 -1.298 0.000 1.873 27 A HA -0.081 4.239 4.320 0.000 0.000 0.215 27 A C 1.958 179.090 177.584 -0.754 0.000 1.186 27 A CA 1.534 52.807 52.037 -1.273 0.000 0.616 27 A CB -1.469 16.506 19.000 -1.709 0.000 0.823 27 A HN 0.236 nan 8.150 nan 0.000 0.442 28 F N 0.059 119.687 119.950 -0.537 0.000 2.171 28 F HA -0.154 4.373 4.527 0.000 0.000 0.300 28 F C 2.986 178.624 175.800 -0.270 0.000 1.090 28 F CA 1.459 59.230 58.000 -0.382 0.000 1.293 28 F CB -0.210 38.555 39.000 -0.392 0.000 1.013 28 F HN 0.287 nan 8.300 nan 0.000 0.486 29 S N 0.077 115.718 115.700 -0.098 0.000 2.356 29 S HA -0.207 4.263 4.470 0.000 0.000 0.223 29 S C 2.296 176.878 174.600 -0.030 0.000 1.032 29 S CA 1.225 59.382 58.200 -0.071 0.000 1.005 29 S CB -0.544 62.602 63.200 -0.090 0.000 0.867 29 S HN 0.301 nan 8.310 nan 0.000 0.449 30 A N 1.361 124.107 122.820 -0.123 0.000 1.877 30 A HA -0.037 4.283 4.320 0.000 0.000 0.216 30 A C 2.479 180.126 177.584 0.105 0.000 1.186 30 A CA 2.120 54.099 52.037 -0.096 0.000 0.620 30 A CB -1.326 17.445 19.000 -0.381 0.000 0.822 30 A HN 0.995 nan 8.150 nan 0.000 0.443 31 V N -1.703 118.187 119.914 -0.041 0.000 2.427 31 V HA -0.021 4.099 4.120 0.000 0.000 0.248 31 V C 2.365 178.481 176.094 0.038 0.000 1.051 31 V CA 1.939 64.235 62.300 -0.007 0.000 1.048 31 V CB -1.833 29.930 31.823 -0.099 0.000 0.666 31 V HN 0.417 nan 8.190 nan 0.000 0.456 32 G N 0.222 109.043 108.800 0.034 0.000 2.440 32 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 32 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 32 G C 1.743 176.667 174.900 0.041 0.000 1.154 32 G CA 1.409 46.533 45.100 0.039 0.000 0.767 32 G HN 0.882 nan 8.290 nan 0.000 0.552 33 A N 0.292 123.164 122.820 0.086 0.000 1.902 33 A HA 0.066 4.386 4.320 0.000 0.000 0.217 33 A C 2.351 179.941 177.584 0.010 0.000 1.181 33 A CA 1.674 53.751 52.037 0.067 0.000 0.623 33 A CB -0.454 18.666 19.000 0.200 0.000 0.818 33 A HN 0.417 nan 8.150 nan 0.000 0.443 34 L N 0.115 121.374 121.223 0.060 0.000 2.141 34 L HA -0.083 4.257 4.340 0.000 0.000 0.209 34 L C 2.109 178.980 176.870 0.003 0.000 1.094 34 L CA 2.067 56.914 54.840 0.013 0.000 0.763 34 L CB -0.625 41.472 42.059 0.064 0.000 0.908 34 L HN 0.516 nan 8.230 nan 0.000 0.437 35 E N -0.541 119.669 120.200 0.016 0.000 2.118 35 E HA -0.232 4.119 4.350 0.000 0.000 0.195 35 E C 2.174 178.773 176.600 -0.002 0.000 0.992 35 E CA 1.181 57.591 56.400 0.017 0.000 0.804 35 E CB -0.274 29.445 29.700 0.030 0.000 0.741 35 E HN 0.644 nan 8.360 nan 0.000 0.458 36 A N 1.063 123.860 122.820 -0.040 0.000 1.898 36 A HA -0.188 4.132 4.320 0.000 0.000 0.216 36 A C 2.094 179.621 177.584 -0.096 0.000 1.181 36 A CA 1.035 53.018 52.037 -0.090 0.000 0.620 36 A CB -0.187 18.675 19.000 -0.229 0.000 0.819 36 A HN 0.085 nan 8.150 nan 0.000 0.442 37 Q N -0.832 118.912 119.800 -0.094 0.000 2.167 37 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 37 Q C 2.054 178.039 176.000 -0.024 0.000 0.970 37 Q CA 1.182 56.944 55.803 -0.068 0.000 0.855 37 Q CB -0.625 28.075 28.738 -0.064 0.000 0.911 37 Q HN 0.589 nan 8.270 nan 0.000 0.438 38 L N 1.408 122.625 121.223 -0.010 0.000 2.017 38 L HA -0.176 4.164 4.340 0.000 0.000 0.208 38 L C 2.269 179.151 176.870 0.019 0.000 1.073 38 L CA 1.929 56.775 54.840 0.010 0.000 0.745 38 L CB -0.568 41.502 42.059 0.020 0.000 0.894 38 L HN -0.004 nan 8.230 nan 0.000 0.432 39 K N -0.097 120.316 120.400 0.022 0.000 2.032 39 K HA -0.151 4.170 4.320 0.000 0.000 0.209 39 K C 1.988 178.615 176.600 0.044 0.000 1.048 39 K CA 2.017 58.328 56.287 0.039 0.000 0.927 39 K CB -0.725 31.807 32.500 0.053 0.000 0.712 39 K HN 0.454 nan 8.250 nan 0.000 0.441 40 L N -0.044 121.202 121.223 0.038 0.000 2.131 40 L HA -0.171 4.169 4.340 0.000 0.000 0.210 40 L C 2.796 179.689 176.870 0.039 0.000 1.092 40 L CA 1.904 56.774 54.840 0.051 0.000 0.759 40 L CB -0.703 41.379 42.059 0.038 0.000 0.903 40 L HN 0.354 nan 8.230 nan 0.000 0.435 41 K N -0.086 120.330 120.400 0.026 0.000 2.128 41 K HA -0.053 4.267 4.320 0.000 0.000 0.202 41 K C 1.998 178.613 176.600 0.026 0.000 1.050 41 K CA 1.458 57.759 56.287 0.024 0.000 0.966 41 K CB -1.044 31.466 32.500 0.017 0.000 0.759 41 K HN 0.500 nan 8.250 nan 0.000 0.454 42 T N -5.267 109.303 114.554 0.028 0.000 2.990 42 T HA 0.378 4.729 4.350 0.000 0.000 0.250 42 T C 1.744 176.463 174.700 0.031 0.000 1.041 42 T CA 1.200 63.317 62.100 0.028 0.000 1.010 42 T CB 0.565 69.450 68.868 0.028 0.000 1.003 42 T HN 1.363 nan 8.240 nan 0.000 0.499 43 G N 1.695 110.516 108.800 0.035 0.000 2.176 43 G HA2 -0.223 3.738 3.960 0.000 0.000 0.253 43 G HA3 -0.223 3.738 3.960 0.000 0.000 0.253 43 G C -0.132 174.791 174.900 0.038 0.000 0.979 43 G CA 0.118 45.241 45.100 0.038 0.000 0.641 43 G HN 0.686 nan 8.290 nan 0.000 0.530 44 K N -0.179 120.243 120.400 0.037 0.000 2.206 44 K HA 0.663 4.983 4.320 0.000 0.000 0.264 44 K C -0.739 175.886 176.600 0.041 0.000 0.967 44 K CA -0.989 55.320 56.287 0.038 0.000 0.844 44 K CB 2.349 34.871 32.500 0.036 0.000 1.099 44 K HN 0.095 nan 8.250 nan 0.000 0.441 45 L N 4.104 125.353 121.223 0.044 0.000 2.264 45 L HA 0.316 4.656 4.340 0.000 0.000 0.287 45 L C -1.338 175.560 176.870 0.047 0.000 1.039 45 L CA -0.420 54.449 54.840 0.048 0.000 0.829 45 L CB 1.188 43.280 42.059 0.054 0.000 1.211 45 L HN 0.358 nan 8.230 nan 0.000 0.427 46 V N 3.570 123.511 119.914 0.046 0.000 2.577 46 V HA 0.457 4.577 4.120 0.000 0.000 0.303 46 V C 0.213 176.336 176.094 0.048 0.000 1.042 46 V CA -0.725 61.603 62.300 0.046 0.000 0.872 46 V CB 1.875 33.725 31.823 0.045 0.000 0.998 46 V HN 0.748 nan 8.190 nan 0.000 0.423 47 S N 5.237 120.968 115.700 0.051 0.000 2.533 47 S HA 0.487 4.958 4.470 0.000 0.000 0.282 47 S C -0.083 174.543 174.600 0.042 0.000 1.304 47 S CA -0.233 57.999 58.200 0.052 0.000 1.063 47 S CB 0.204 63.442 63.200 0.063 0.000 0.881 47 S HN 0.463 nan 8.310 nan 0.000 0.493 48 L N 1.820 123.060 121.223 0.028 0.000 2.387 48 L HA 0.430 4.770 4.340 0.000 0.000 0.266 48 L C 0.827 177.677 176.870 -0.033 0.000 1.059 48 L CA -0.660 54.188 54.840 0.013 0.000 0.801 48 L CB 1.033 43.100 42.059 0.013 0.000 1.223 48 L HN 0.497 nan 8.230 nan 0.000 0.456 49 S N 0.450 116.122 115.700 -0.047 0.000 2.423 49 S HA 0.241 4.711 4.470 0.000 0.000 0.302 49 S C 0.920 175.339 174.600 -0.301 0.000 1.143 49 S CA -0.125 57.992 58.200 -0.138 0.000 1.080 49 S CB 0.635 63.754 63.200 -0.134 0.000 1.081 49 S HN 0.667 nan 8.310 nan 0.000 0.522 50 A N 4.483 127.059 122.820 -0.407 0.000 1.968 50 A HA -0.056 4.264 4.320 0.000 0.000 0.217 50 A C 2.048 179.279 177.584 -0.587 0.000 1.169 50 A CA 1.343 52.951 52.037 -0.715 0.000 0.638 50 A CB -0.623 17.498 19.000 -1.464 0.000 0.812 50 A HN 0.748 nan 8.150 nan 0.000 0.446 51 Q N 0.619 120.194 119.800 -0.374 0.000 2.124 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 51 Q C 1.770 177.400 176.000 -0.617 0.000 0.977 51 Q CA 2.107 57.718 55.803 -0.320 0.000 0.850 51 Q CB -0.672 27.976 28.738 -0.151 0.000 0.901 51 Q HN 0.819 nan 8.270 nan 0.000 0.429 52 N N -1.226 116.921 118.700 -0.921 0.000 2.104 52 N HA -0.166 4.574 4.740 0.000 0.000 0.190 52 N C 1.538 176.788 175.510 -0.433 0.000 1.024 52 N CA 1.143 53.692 53.050 -0.835 0.000 0.853 52 N CB -0.054 38.153 38.487 -0.467 0.000 1.008 52 N HN 0.288 nan 8.380 nan 0.000 0.424 53 L N 0.050 121.009 121.223 -0.439 0.000 2.072 53 L HA -0.096 4.244 4.340 0.000 0.000 0.205 53 L C 2.345 179.028 176.870 -0.311 0.000 1.079 53 L CA 0.556 55.131 54.840 -0.442 0.000 0.752 53 L CB -0.395 41.359 42.059 -0.509 0.000 0.906 53 L HN 0.094 nan 8.230 nan 0.000 0.436 54 V N 0.132 119.843 119.914 -0.339 0.000 2.287 54 V HA -0.301 3.819 4.120 0.000 0.000 0.248 54 V C 1.963 178.042 176.094 -0.026 0.000 1.053 54 V CA 2.034 64.272 62.300 -0.103 0.000 1.027 54 V CB -0.470 31.273 31.823 -0.134 0.000 0.646 54 V HN 0.469 nan 8.190 nan 0.000 0.447 55 D N -1.198 119.153 120.400 -0.083 0.000 2.249 55 D HA 0.007 4.647 4.640 0.000 0.000 0.205 55 D C 0.668 176.953 176.300 -0.024 0.000 0.962 55 D CA 0.616 54.616 54.000 -0.000 0.000 0.860 55 D CB -0.112 40.755 40.800 0.112 0.000 0.955 55 D HN 0.434 nan 8.370 nan 0.000 0.505 56 c N 1.496 119.998 118.600 -0.164 0.000 2.258 56 c HA 0.353 4.923 4.570 0.000 0.000 0.321 56 c C 0.825 174.595 174.090 -0.533 0.000 1.168 56 c CA -1.051 55.123 56.329 -0.260 0.000 1.531 56 c CB -0.206 42.176 42.510 -0.213 0.000 2.095 56 c HN 0.336 nan 8.230 nan 0.000 0.449 57 K N 0.131 120.517 120.400 -0.024 0.000 3.575 57 K HA -0.264 4.056 4.320 0.000 0.000 0.272 57 K C -0.012 176.338 176.600 -0.417 0.000 1.019 57 K CA 1.864 58.032 56.287 -0.198 0.000 1.123 57 K CB -1.445 30.924 32.500 -0.218 0.000 1.364 57 K HN 0.687 nan 8.250 nan 0.000 0.482 58 Y N 0.545 120.833 120.300 -0.020 0.000 2.636 58 Y HA 0.347 4.897 4.550 -0.000 0.000 0.260 58 Y C 1.506 177.380 175.900 -0.044 0.000 1.177 58 Y CA 0.067 58.149 58.100 -0.029 0.000 1.209 58 Y CB 1.394 39.847 38.460 -0.012 0.000 1.166 58 Y HN 0.339 nan 8.280 nan 0.000 0.531 59 G N 0.685 109.502 108.800 0.029 0.000 2.168 59 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 59 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 59 G C -0.053 174.870 174.900 0.037 0.000 0.997 59 G CA 0.160 45.289 45.100 0.048 0.000 0.708 59 G HN 0.320 nan 8.290 nan 0.000 0.520 60 N N -0.246 118.408 118.700 -0.076 0.000 2.477 60 N HA 0.585 5.325 4.740 0.000 0.000 0.284 60 N C 0.608 175.974 175.510 -0.239 0.000 1.182 60 N CA -0.415 52.436 53.050 -0.331 0.000 0.949 60 N CB 1.078 39.227 38.487 -0.564 0.000 1.204 60 N HN 0.294 nan 8.380 nan 0.000 0.526 61 K N 0.302 120.519 120.400 -0.305 0.000 2.792 61 K HA 0.279 4.599 4.320 0.000 0.000 0.207 61 K C 0.865 177.447 176.600 -0.030 0.000 1.103 61 K CA -0.379 55.825 56.287 -0.138 0.000 1.048 61 K CB 0.554 32.969 32.500 -0.140 0.000 0.777 61 K HN 0.778 nan 8.250 nan 0.000 0.468 62 G N 1.387 110.237 108.800 0.084 0.000 2.690 62 G HA2 -0.418 3.543 3.960 0.000 0.000 0.334 62 G HA3 -0.418 3.543 3.960 0.000 0.000 0.334 62 G C 1.128 176.215 174.900 0.311 0.000 1.250 62 G CA 0.708 45.975 45.100 0.279 0.000 0.994 62 G HN 0.414 nan 8.290 nan 0.000 0.549 63 c N 1.494 120.194 118.600 0.168 0.000 2.485 63 c HA 0.129 4.699 4.570 0.000 0.000 0.283 63 c C 2.056 176.217 174.090 0.119 0.000 1.478 63 c CA 0.982 57.400 56.329 0.148 0.000 1.741 63 c CB -1.356 41.201 42.510 0.079 0.000 1.675 63 c HN 0.548 nan 8.230 nan 0.000 0.573 64 N N 0.452 119.197 118.700 0.074 0.000 2.214 64 N HA 0.281 5.021 4.740 0.000 0.000 0.214 64 N C 0.569 176.042 175.510 -0.062 0.000 1.132 64 N CA 0.792 53.847 53.050 0.007 0.000 0.856 64 N CB 0.678 39.150 38.487 -0.026 0.000 1.020 64 N HN 0.607 nan 8.380 nan 0.000 0.509 65 G N -1.185 107.586 108.800 -0.049 0.000 2.539 65 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 65 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 65 G C -0.567 173.744 174.900 -0.982 0.000 1.258 65 G CA -0.591 44.311 45.100 -0.329 0.000 0.846 65 G HN 0.415 nan 8.290 nan 0.000 0.647 66 G N -1.163 106.702 108.800 -1.558 0.000 2.495 66 G HA2 0.743 4.703 3.960 0.000 0.000 0.294 66 G HA3 0.743 4.703 3.960 0.000 0.000 0.294 66 G C -1.443 172.683 174.900 -1.290 0.000 1.397 66 G CA -0.688 43.224 45.100 -1.980 0.000 0.790 66 G HN 1.022 nan 8.290 nan 0.000 0.486 67 F N 0.284 119.830 119.950 -0.673 0.000 2.443 67 F HA 0.504 5.032 4.527 0.001 0.000 0.335 67 F C 1.502 177.170 175.800 -0.221 0.000 1.104 67 F CA -0.874 56.925 58.000 -0.334 0.000 1.013 67 F CB 2.250 41.078 39.000 -0.287 0.000 1.136 67 F HN 0.277 nan 8.300 nan 0.000 0.470 68 M N 0.587 120.163 119.600 -0.040 0.000 2.175 68 M HA -0.113 4.367 4.480 0.000 0.000 0.264 68 M C 2.284 178.148 176.300 -0.726 0.000 1.063 68 M CA 1.790 56.883 55.300 -0.344 0.000 1.119 68 M CB -0.802 31.623 32.600 -0.292 0.000 1.377 68 M HN 0.778 nan 8.290 nan 0.000 0.415 69 T N -2.327 111.998 114.554 -0.382 0.000 2.746 69 T HA -0.069 4.281 4.350 0.000 0.000 0.267 69 T C 1.292 175.691 174.700 -0.501 0.000 1.039 69 T CA 1.238 63.037 62.100 -0.503 0.000 1.142 69 T CB -1.455 67.257 68.868 -0.259 0.000 0.866 69 T HN 0.528 nan 8.240 nan 0.000 0.444 75 F N 1.382 121.256 119.950 -0.126 0.000 2.102 75 F HA -0.089 4.438 4.527 0.001 0.000 0.298 75 F C 2.518 178.284 175.800 -0.057 0.000 1.105 75 F CA 1.909 59.833 58.000 -0.127 0.000 1.239 75 F CB -0.809 38.038 39.000 -0.254 0.000 0.991 75 F HN 0.378 nan 8.300 nan 0.000 0.474 76 Q N -0.384 119.493 119.800 0.129 0.000 2.124 76 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 76 Q C 2.127 178.198 176.000 0.117 0.000 0.977 76 Q CA 1.668 57.615 55.803 0.239 0.000 0.850 76 Q CB -0.909 28.038 28.738 0.349 0.000 0.901 76 Q HN 0.541 nan 8.270 nan 0.000 0.429 77 Y N 0.087 120.223 120.300 -0.273 0.000 2.128 77 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 77 Y C 1.713 177.466 175.900 -0.246 0.000 1.154 77 Y CA 1.950 59.677 58.100 -0.621 0.000 1.149 77 Y CB -0.368 37.490 38.460 -1.003 0.000 0.976 77 Y HN 0.160 nan 8.280 nan 0.000 0.505 78 I N 0.052 120.414 120.570 -0.347 0.000 2.264 78 I HA -0.343 3.827 4.170 0.000 0.000 0.248 78 I C 2.365 178.323 176.117 -0.265 0.000 1.111 78 I CA 1.669 62.759 61.300 -0.351 0.000 1.382 78 I CB -0.465 37.515 38.000 -0.033 0.000 1.060 78 I HN 0.306 nan 8.210 nan 0.000 0.418 79 I N 0.647 121.151 120.570 -0.110 0.000 2.163 79 I HA -0.287 3.884 4.170 0.000 0.000 0.240 79 I C 2.153 178.220 176.117 -0.085 0.000 1.081 79 I CA 1.458 62.730 61.300 -0.047 0.000 1.353 79 I CB -0.549 37.483 38.000 0.055 0.000 1.054 79 I HN 0.209 nan 8.210 nan 0.000 0.407 80 D N 0.646 121.002 120.400 -0.074 0.000 2.149 80 D HA -0.212 4.428 4.640 0.000 0.000 0.198 80 D C 1.829 178.039 176.300 -0.150 0.000 0.990 80 D CA 1.378 55.351 54.000 -0.045 0.000 0.839 80 D CB -0.584 40.271 40.800 0.091 0.000 0.948 80 D HN 0.255 nan 8.370 nan 0.000 0.460 81 N N 0.443 118.916 118.700 -0.379 0.000 2.457 81 N HA -0.099 4.642 4.740 0.000 0.000 0.180 81 N C -0.245 175.077 175.510 -0.314 0.000 1.050 81 N CA 0.360 53.117 53.050 -0.488 0.000 0.906 81 N CB 0.075 37.904 38.487 -1.097 0.000 0.968 81 N HN -0.025 nan 8.380 nan 0.000 0.445 82 K N -1.543 118.727 120.400 -0.217 0.000 3.192 82 K HA -0.135 4.186 4.320 0.000 0.000 0.278 82 K C -0.174 176.392 176.600 -0.057 0.000 1.164 82 K CA 0.405 56.634 56.287 -0.096 0.000 0.816 82 K CB -1.830 30.650 32.500 -0.034 0.000 1.256 82 K HN 0.481 nan 8.250 nan 0.000 0.497 83 G N -0.015 108.705 108.800 -0.133 0.000 2.353 83 G HA2 0.364 4.324 3.960 0.000 0.000 0.308 83 G HA3 0.364 4.324 3.960 0.000 0.000 0.308 83 G C -1.826 173.050 174.900 -0.040 0.000 1.418 83 G CA -0.596 44.502 45.100 -0.004 0.000 0.966 83 G HN 0.184 nan 8.290 nan 0.000 0.638 84 I N 0.286 120.952 120.570 0.160 0.000 2.656 84 I HA 0.444 4.615 4.170 0.000 0.000 0.292 84 I C -1.096 175.209 176.117 0.314 0.000 1.144 84 I CA -0.996 60.443 61.300 0.232 0.000 1.038 84 I CB 1.966 40.033 38.000 0.112 0.000 1.244 84 I HN 0.527 nan 8.210 nan 0.000 0.420 85 D N 4.503 125.139 120.400 0.393 0.000 2.358 85 D HA 0.220 4.861 4.640 0.000 0.000 0.244 85 D C 0.006 176.410 176.300 0.174 0.000 1.163 85 D CA 0.057 54.233 54.000 0.294 0.000 0.945 85 D CB 1.374 42.402 40.800 0.381 0.000 1.152 85 D HN 0.573 nan 8.370 nan 0.000 0.451 86 S N -0.532 115.250 115.700 0.136 0.000 2.593 86 S HA 0.006 4.476 4.470 0.000 0.000 0.269 86 S C 0.860 175.502 174.600 0.071 0.000 1.334 86 S CA -0.539 57.709 58.200 0.081 0.000 1.015 86 S CB 1.379 64.614 63.200 0.058 0.000 0.912 86 S HN 0.447 nan 8.310 nan 0.000 0.541 87 D N 1.943 122.374 120.400 0.052 0.000 2.144 87 D HA -0.082 4.558 4.640 0.000 0.000 0.199 87 D C 2.025 178.361 176.300 0.060 0.000 0.984 87 D CA 1.577 55.612 54.000 0.058 0.000 0.834 87 D CB -0.475 40.361 40.800 0.060 0.000 0.955 87 D HN 0.703 nan 8.370 nan 0.000 0.465 88 A N 0.084 122.922 122.820 0.030 0.000 1.908 88 A HA -0.192 4.128 4.320 0.000 0.000 0.218 88 A C 2.356 179.899 177.584 -0.068 0.000 1.181 88 A CA 2.561 54.596 52.037 -0.004 0.000 0.627 88 A CB -0.967 18.026 19.000 -0.011 0.000 0.818 88 A HN 0.411 nan 8.150 nan 0.000 0.445 89 S N -3.504 112.119 115.700 -0.128 0.000 2.470 89 S HA 0.046 4.517 4.470 0.000 0.000 0.225 89 S C 0.512 174.995 174.600 -0.195 0.000 1.006 89 S CA 0.677 58.656 58.200 -0.367 0.000 0.934 89 S CB -0.180 62.617 63.200 -0.671 0.000 0.778 89 S HN 0.491 nan 8.310 nan 0.000 0.517 90 Y N 3.506 123.733 120.300 -0.122 0.000 2.535 90 Y HA 0.474 5.024 4.550 0.000 0.000 0.351 90 Y C -2.840 173.061 175.900 0.001 0.000 1.050 90 Y CA -3.533 54.545 58.100 -0.038 0.000 1.168 90 Y CB 0.849 39.322 38.460 0.021 0.000 1.116 90 Y HN 0.127 nan 8.280 nan 0.000 0.654 91 P HA -0.060 nan 4.420 nan 0.000 0.268 91 P C -0.666 176.769 177.300 0.224 0.000 1.208 91 P CA 0.152 63.362 63.100 0.183 0.000 0.777 91 P CB 1.108 32.877 31.700 0.115 0.000 0.875 92 Y N 2.562 122.910 120.300 0.080 0.000 2.359 92 Y HA 0.108 4.658 4.550 0.000 0.000 0.334 92 Y C 1.243 177.194 175.900 0.085 0.000 1.058 92 Y CA 0.300 58.439 58.100 0.066 0.000 1.244 92 Y CB 0.676 39.217 38.460 0.135 0.000 1.187 92 Y HN 0.201 nan 8.280 nan 0.000 0.510 93 K N 4.806 124.935 120.400 -0.452 0.000 2.374 93 K HA 0.314 4.634 4.320 0.000 0.000 0.202 93 K C 0.580 176.859 176.600 -0.535 0.000 1.040 93 K CA 0.477 56.553 56.287 -0.351 0.000 1.085 93 K CB 0.258 32.664 32.500 -0.156 0.000 0.873 93 K HN 0.812 nan 8.250 nan 0.000 0.539 94 A N 2.195 124.285 122.820 -1.218 0.000 2.822 94 A HA -0.219 4.102 4.320 0.000 0.000 0.287 94 A C 0.253 177.668 177.584 -0.281 0.000 1.479 94 A CA 1.700 53.308 52.037 -0.716 0.000 0.779 94 A CB -2.211 16.634 19.000 -0.257 0.000 1.022 94 A HN 0.550 nan 8.150 nan 0.000 0.532 95 M N -2.835 116.612 119.600 -0.255 0.000 2.562 95 M HA 0.574 5.054 4.480 0.000 0.000 0.281 95 M C -1.573 174.686 176.300 -0.068 0.000 1.195 95 M CA -0.907 54.329 55.300 -0.107 0.000 0.888 95 M CB 1.082 33.634 32.600 -0.080 0.000 1.731 95 M HN 0.067 nan 8.290 nan 0.000 0.493 96 D N 2.879 123.266 120.400 -0.021 0.000 2.390 96 D HA 0.271 4.911 4.640 0.000 0.000 0.249 96 D C -0.739 175.566 176.300 0.008 0.000 1.144 96 D CA 0.507 54.509 54.000 0.003 0.000 0.880 96 D CB 1.134 41.944 40.800 0.017 0.000 1.182 96 D HN 0.533 nan 8.370 nan 0.000 0.451 97 Q N 0.331 120.147 119.800 0.028 0.000 2.484 97 Q HA 0.508 4.848 4.340 0.000 0.000 0.285 97 Q C -0.063 175.976 176.000 0.064 0.000 1.097 97 Q CA -0.995 54.835 55.803 0.046 0.000 0.802 97 Q CB 1.491 30.271 28.738 0.071 0.000 1.444 97 Q HN 0.423 nan 8.270 nan 0.000 0.429 98 K N 0.209 120.645 120.400 0.061 0.000 2.355 98 K HA 0.170 4.490 4.320 0.000 0.000 0.270 98 K C -0.015 176.651 176.600 0.109 0.000 1.003 98 K CA -0.318 56.010 56.287 0.067 0.000 0.957 98 K CB 0.296 32.826 32.500 0.050 0.000 0.939 98 K HN 0.743 nan 8.250 nan 0.000 0.482 99 c N 2.510 121.183 118.600 0.122 0.000 2.592 99 c HA 0.123 4.693 4.570 0.000 0.000 0.408 99 c C 0.785 174.993 174.090 0.197 0.000 1.436 99 c CA 0.474 56.917 56.329 0.190 0.000 1.595 99 c CB -1.379 41.235 42.510 0.173 0.000 2.487 99 c HN 0.866 nan 8.230 nan 0.000 0.610 100 Q N 3.523 123.481 119.800 0.262 0.000 2.141 100 Q HA 0.153 4.493 4.340 0.000 0.000 0.248 100 Q C -0.543 175.516 176.000 0.099 0.000 0.834 100 Q CA -0.303 55.526 55.803 0.044 0.000 1.096 100 Q CB 0.384 28.966 28.738 -0.260 0.000 1.189 100 Q HN 0.893 nan 8.270 nan 0.000 0.471 101 Y N 1.614 122.078 120.300 0.274 0.000 2.597 101 Y HA 0.039 4.590 4.550 0.000 0.000 0.336 101 Y C -0.288 175.706 175.900 0.157 0.000 1.216 101 Y CA 0.525 58.810 58.100 0.309 0.000 1.463 101 Y CB 0.581 39.228 38.460 0.311 0.000 1.303 101 Y HN -0.002 nan 8.280 nan 0.000 0.576 102 D N 2.984 122.916 120.400 -0.779 0.000 2.936 102 D HA 0.105 4.745 4.640 0.000 0.000 0.238 102 D C 0.329 176.081 176.300 -0.912 0.000 1.248 102 D CA 0.112 53.730 54.000 -0.636 0.000 0.903 102 D CB 1.927 42.497 40.800 -0.383 0.000 1.544 102 D HN 0.661 nan 8.370 nan 0.000 0.543 103 S N 3.245 118.592 115.700 -0.589 0.000 2.442 103 S HA -0.224 4.247 4.470 0.000 0.000 0.236 103 S C 1.559 176.036 174.600 -0.205 0.000 1.007 103 S CA 0.951 58.989 58.200 -0.271 0.000 0.965 103 S CB -0.273 62.917 63.200 -0.016 0.000 0.773 103 S HN 0.647 nan 8.310 nan 0.000 0.504 104 K N 0.321 120.530 120.400 -0.318 0.000 2.442 104 K HA -0.050 4.270 4.320 0.000 0.000 0.198 104 K C 0.830 177.289 176.600 -0.235 0.000 1.042 104 K CA 0.951 57.051 56.287 -0.312 0.000 0.958 104 K CB -0.451 31.776 32.500 -0.455 0.000 0.766 104 K HN 0.609 nan 8.250 nan 0.000 0.474 105 Y N 1.200 121.434 120.300 -0.110 0.000 2.555 105 Y HA 0.207 4.757 4.550 0.000 0.000 0.259 105 Y C 0.359 176.256 175.900 -0.005 0.000 1.179 105 Y CA -1.196 56.872 58.100 -0.054 0.000 1.230 105 Y CB 0.614 39.039 38.460 -0.057 0.000 1.146 105 Y HN -0.028 nan 8.280 nan 0.000 0.526 106 R N 1.473 122.046 120.500 0.122 0.000 2.538 106 R HA 0.114 4.454 4.340 0.000 0.000 0.282 106 R C 0.637 177.019 176.300 0.137 0.000 1.009 106 R CA 0.814 57.011 56.100 0.161 0.000 1.063 106 R CB 0.634 31.024 30.300 0.149 0.000 0.945 106 R HN 0.313 nan 8.270 nan 0.000 0.414 107 A N 3.259 126.161 122.820 0.136 0.000 2.456 107 A HA 0.475 4.795 4.320 0.000 0.000 0.237 107 A C -0.222 177.409 177.584 0.080 0.000 1.217 107 A CA 0.546 52.642 52.037 0.099 0.000 0.962 107 A CB 0.622 19.677 19.000 0.091 0.000 1.079 107 A HN 0.792 nan 8.150 nan 0.000 0.536 108 A N -1.077 121.795 122.820 0.086 0.000 2.601 108 A HA 0.693 5.013 4.320 0.000 0.000 0.291 108 A C -0.390 177.227 177.584 0.055 0.000 1.075 108 A CA 0.213 52.287 52.037 0.061 0.000 0.671 108 A CB 0.331 19.362 19.000 0.052 0.000 1.277 108 A HN 0.965 nan 8.150 nan 0.000 0.417 109 T N -2.517 112.056 114.554 0.032 0.000 2.887 109 T HA 0.724 5.074 4.350 0.000 0.000 0.292 109 T C -0.738 173.964 174.700 0.002 0.000 1.087 109 T CA -0.495 61.613 62.100 0.014 0.000 1.009 109 T CB 1.237 70.112 68.868 0.013 0.000 1.203 109 T HN 2.083 nan 8.240 nan 0.000 0.518 110 C N 1.429 120.725 119.300 -0.008 0.000 2.609 110 C HA 0.761 5.221 4.460 0.000 0.000 0.313 110 C C 1.434 176.419 174.990 -0.009 0.000 1.175 110 C CA 0.227 59.238 59.018 -0.011 0.000 1.434 110 C CB 1.007 28.752 27.740 0.008 0.000 2.005 110 C HN 1.153 nan 8.230 nan 0.000 0.471 111 S N 2.853 118.543 115.700 -0.018 0.000 2.497 111 S HA 0.292 4.762 4.470 0.000 0.000 0.218 111 S C 0.108 174.694 174.600 -0.024 0.000 1.023 111 S CA 0.073 58.262 58.200 -0.018 0.000 0.913 111 S CB -0.088 63.098 63.200 -0.023 0.000 0.800 111 S HN 0.987 nan 8.310 nan 0.000 0.505 112 K N -0.638 119.742 120.400 -0.033 0.000 2.809 112 K HA 0.462 4.782 4.320 0.000 0.000 0.293 112 K C -1.928 174.630 176.600 -0.070 0.000 1.061 112 K CA -1.163 55.085 56.287 -0.065 0.000 0.837 112 K CB 0.339 32.755 32.500 -0.139 0.000 1.524 112 K HN 0.249 nan 8.250 nan 0.000 0.370 113 Y N -1.945 118.243 120.300 -0.187 0.000 2.615 113 Y HA 0.767 5.318 4.550 0.002 0.000 0.341 113 Y C -1.434 174.285 175.900 -0.301 0.000 1.089 113 Y CA -0.932 56.978 58.100 -0.318 0.000 1.049 113 Y CB 2.266 40.607 38.460 -0.200 0.000 1.296 113 Y HN 0.605 nan 8.280 nan 0.000 0.470 114 T N 1.741 116.092 114.554 -0.338 0.000 2.861 114 T HA 0.387 4.737 4.350 0.000 0.000 0.287 114 T C -1.284 173.389 174.700 -0.046 0.000 1.003 114 T CA -0.889 61.014 62.100 -0.329 0.000 0.977 114 T CB 1.521 70.033 68.868 -0.593 0.000 0.996 114 T HN 0.650 nan 8.240 nan 0.000 0.448 115 E N 2.265 122.512 120.200 0.079 0.000 2.133 115 E HA 0.428 4.778 4.350 0.000 0.000 0.274 115 E C -0.738 175.949 176.600 0.145 0.000 0.930 115 E CA -0.846 55.664 56.400 0.184 0.000 0.770 115 E CB 1.334 31.174 29.700 0.233 0.000 1.104 115 E HN 0.248 nan 8.360 nan 0.000 0.403 116 L N 4.412 125.738 121.223 0.170 0.000 2.453 116 L HA 0.238 4.578 4.340 0.000 0.000 0.261 116 L C -1.853 175.074 176.870 0.095 0.000 1.179 116 L CA -1.605 53.315 54.840 0.133 0.000 0.813 116 L CB -0.405 41.733 42.059 0.132 0.000 1.110 116 L HN 0.415 nan 8.230 nan 0.000 0.466 117 P HA -0.080 nan 4.420 nan 0.000 0.268 117 P C -0.833 176.484 177.300 0.027 0.000 1.205 117 P CA -0.234 62.903 63.100 0.061 0.000 0.771 117 P CB 0.146 31.875 31.700 0.049 0.000 0.858 118 Y N 2.500 122.748 120.300 -0.087 0.000 2.805 118 Y HA 0.169 4.719 4.550 -0.000 0.000 0.331 118 Y C 1.735 177.555 175.900 -0.134 0.000 1.241 118 Y CA 1.846 59.834 58.100 -0.187 0.000 1.546 118 Y CB -0.416 37.904 38.460 -0.232 0.000 1.248 118 Y HN 0.860 nan 8.280 nan 0.000 0.559 119 G N 4.702 112.984 108.800 -0.864 0.000 2.166 119 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 119 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 119 G C 0.015 174.777 174.900 -0.231 0.000 0.986 119 G CA 0.098 44.846 45.100 -0.586 0.000 0.683 119 G HN 0.539 nan 8.290 nan 0.000 0.527 120 R N 0.685 121.094 120.500 -0.152 0.000 2.296 120 R HA 0.352 4.693 4.340 0.000 0.000 0.327 120 R C 1.170 177.426 176.300 -0.073 0.000 1.137 120 R CA -0.452 55.602 56.100 -0.078 0.000 1.020 120 R CB 0.389 30.667 30.300 -0.037 0.000 1.110 120 R HN 0.587 nan 8.270 nan 0.000 0.499 121 E N 1.211 121.367 120.200 -0.074 0.000 2.204 121 E HA -0.173 4.177 4.350 0.000 0.000 0.194 121 E C 0.813 177.365 176.600 -0.079 0.000 0.989 121 E CA 1.236 57.593 56.400 -0.071 0.000 0.824 121 E CB 0.338 30.001 29.700 -0.062 0.000 0.756 121 E HN 0.556 nan 8.360 nan 0.000 0.477 122 D N 0.645 121.005 120.400 -0.066 0.000 2.149 122 D HA -0.121 4.519 4.640 0.000 0.000 0.201 122 D C 1.990 178.256 176.300 -0.056 0.000 0.972 122 D CA 0.744 54.703 54.000 -0.069 0.000 0.835 122 D CB -0.450 40.322 40.800 -0.046 0.000 0.966 122 D HN 0.071 nan 8.370 nan 0.000 0.476 123 V N 0.712 120.606 119.914 -0.033 0.000 2.548 123 V HA -0.158 3.962 4.120 0.000 0.000 0.249 123 V C 2.555 178.645 176.094 -0.007 0.000 1.055 123 V CA 0.991 63.286 62.300 -0.009 0.000 1.065 123 V CB -0.553 31.275 31.823 0.008 0.000 0.681 123 V HN 0.131 nan 8.190 nan 0.000 0.462 124 L N 0.603 121.814 121.223 -0.021 0.000 2.056 124 L HA -0.125 4.215 4.340 0.000 0.000 0.207 124 L C 2.400 179.255 176.870 -0.025 0.000 1.078 124 L CA 2.101 56.937 54.840 -0.006 0.000 0.749 124 L CB -0.811 41.241 42.059 -0.011 0.000 0.901 124 L HN 0.266 nan 8.230 nan 0.000 0.433 125 K N -0.378 119.958 120.400 -0.106 0.000 2.032 125 K HA -0.281 4.039 4.320 0.000 0.000 0.209 125 K C 2.148 178.712 176.600 -0.060 0.000 1.048 125 K CA 1.964 58.108 56.287 -0.238 0.000 0.927 125 K CB -0.248 32.009 32.500 -0.405 0.000 0.712 125 K HN 0.558 nan 8.250 nan 0.000 0.441 126 E N -0.154 120.027 120.200 -0.031 0.000 2.077 126 E HA -0.205 4.145 4.350 0.000 0.000 0.193 126 E C 1.780 178.403 176.600 0.039 0.000 0.989 126 E CA 1.118 57.531 56.400 0.022 0.000 0.800 126 E CB -0.155 29.551 29.700 0.010 0.000 0.746 126 E HN 0.441 nan 8.360 nan 0.000 0.452 127 A N 0.505 123.326 122.820 0.002 0.000 1.902 127 A HA -0.123 4.197 4.320 0.000 0.000 0.217 127 A C 2.396 179.954 177.584 -0.042 0.000 1.181 127 A CA 1.429 53.410 52.037 -0.092 0.000 0.623 127 A CB -0.601 18.321 19.000 -0.130 0.000 0.818 127 A HN 0.233 nan 8.150 nan 0.000 0.443 128 V N -0.242 119.733 119.914 0.102 0.000 2.427 128 V HA -0.214 3.906 4.120 0.000 0.000 0.248 128 V C 3.010 179.392 176.094 0.479 0.000 1.051 128 V CA 1.871 64.339 62.300 0.280 0.000 1.048 128 V CB -1.137 30.921 31.823 0.391 0.000 0.666 128 V HN 0.612 nan 8.190 nan 0.000 0.456 129 A N 0.371 123.422 122.820 0.385 0.000 1.898 129 A HA -0.148 4.172 4.320 0.000 0.000 0.216 129 A C 1.973 179.709 177.584 0.254 0.000 1.181 129 A CA 1.834 54.052 52.037 0.301 0.000 0.620 129 A CB -0.402 18.762 19.000 0.273 0.000 0.819 129 A HN 0.595 nan 8.150 nan 0.000 0.442 130 N N -0.124 118.688 118.700 0.187 0.000 2.282 130 N HA 0.078 4.818 4.740 0.000 0.000 0.185 130 N C -0.051 175.524 175.510 0.109 0.000 1.099 130 N CA 0.185 53.318 53.050 0.139 0.000 0.878 130 N CB 0.123 38.652 38.487 0.069 0.000 0.993 130 N HN 0.219 nan 8.380 nan 0.000 0.481 131 S N 0.972 116.791 115.700 0.199 0.000 2.549 131 S HA 0.311 4.781 4.470 0.000 0.000 0.283 131 S C 0.436 175.125 174.600 0.149 0.000 1.320 131 S CA -0.467 57.835 58.200 0.171 0.000 1.058 131 S CB 0.953 64.296 63.200 0.238 0.000 0.882 131 S HN 0.169 nan 8.310 nan 0.000 0.498 132 V N 0.168 120.138 119.914 0.093 0.000 3.188 132 V HA 1.011 5.131 4.120 0.000 0.000 0.305 132 V C -0.054 176.077 176.094 0.061 0.000 1.232 132 V CA -0.993 61.367 62.300 0.100 0.000 1.043 132 V CB 1.667 33.541 31.823 0.084 0.000 1.068 132 V HN 0.848 nan 8.190 nan 0.000 0.439 133 G N 0.461 109.324 108.800 0.104 0.000 2.416 133 G HA2 0.796 4.756 3.960 0.000 0.000 0.329 133 G HA3 0.796 4.756 3.960 0.000 0.000 0.329 133 G C -0.653 174.291 174.900 0.072 0.000 1.173 133 G CA -0.269 44.873 45.100 0.070 0.000 0.929 133 G HN 1.959 nan 8.290 nan 0.000 0.475 134 V N -0.887 119.041 119.914 0.022 0.000 3.078 134 V HA 0.711 4.832 4.120 0.000 0.000 0.311 134 V C -1.203 174.874 176.094 -0.027 0.000 1.138 134 V CA -1.297 61.011 62.300 0.014 0.000 1.007 134 V CB 2.219 34.039 31.823 -0.006 0.000 1.045 134 V HN 0.588 nan 8.190 nan 0.000 0.432 135 D N 2.264 122.666 120.400 0.004 0.000 2.365 135 D HA 0.637 5.277 4.640 0.000 0.000 0.237 135 D C 0.526 176.767 176.300 -0.098 0.000 1.190 135 D CA 0.380 54.384 54.000 0.006 0.000 0.867 135 D CB 1.292 42.169 40.800 0.130 0.000 1.050 135 D HN 1.020 nan 8.370 nan 0.000 0.491 136 A N 4.750 127.362 122.820 -0.346 0.000 2.535 136 A HA 0.146 4.466 4.320 0.000 0.000 0.273 136 A C 1.150 178.536 177.584 -0.330 0.000 1.267 136 A CA -0.410 51.169 52.037 -0.764 0.000 0.940 136 A CB 0.045 18.017 19.000 -1.713 0.000 1.101 136 A HN 0.522 nan 8.150 nan 0.000 0.521 137 R N 1.629 121.990 120.500 -0.231 0.000 4.054 137 R HA 0.118 4.458 4.340 0.000 0.000 0.227 137 R C -0.816 175.186 176.300 -0.496 0.000 1.902 137 R CA 0.303 56.247 56.100 -0.261 0.000 1.590 137 R CB -0.444 29.669 30.300 -0.312 0.000 1.245 137 R HN 0.523 nan 8.270 nan 0.000 0.647 138 H N -1.429 117.803 119.070 0.270 0.000 2.771 138 H HA 0.155 4.711 4.556 0.000 0.000 0.361 138 H C -2.006 173.606 175.328 0.474 0.000 1.108 138 H CA -2.271 53.960 56.048 0.305 0.000 1.201 138 H CB 2.235 32.157 29.762 0.268 0.000 1.681 138 H HN -0.187 nan 8.280 nan 0.000 0.534 139 P HA -0.222 nan 4.420 nan 0.000 0.216 139 P C 1.653 179.260 177.300 0.511 0.000 1.153 139 P CA 2.264 65.618 63.100 0.424 0.000 0.858 139 P CB 0.262 32.103 31.700 0.236 0.000 0.789 140 S N -1.491 114.498 115.700 0.482 0.000 2.402 140 S HA -0.240 4.230 4.470 0.000 0.000 0.233 140 S C 1.903 176.885 174.600 0.636 0.000 1.030 140 S CA 1.077 59.583 58.200 0.509 0.000 1.003 140 S CB -1.804 61.669 63.200 0.455 0.000 0.813 140 S HN 0.073 nan 8.310 nan 0.000 0.477 141 F N 1.714 121.943 119.950 0.464 0.000 2.113 141 F HA 0.208 4.735 4.527 0.000 0.000 0.297 141 F C 0.906 176.885 175.800 0.299 0.000 1.103 141 F CA 0.185 58.239 58.000 0.090 0.000 1.248 141 F CB -0.341 38.599 39.000 -0.100 0.000 0.999 141 F HN 0.106 nan 8.300 nan 0.000 0.475 148 Y N 2.669 122.968 120.300 -0.002 0.000 2.810 148 Y HA -0.039 4.511 4.550 0.001 0.000 0.332 148 Y C 1.282 177.021 175.900 -0.268 0.000 1.243 148 Y CA 0.878 58.891 58.100 -0.144 0.000 1.537 148 Y CB 0.467 38.708 38.460 -0.365 0.000 1.265 148 Y HN 0.038 nan 8.280 nan 0.000 0.572 149 R N 2.507 122.449 120.500 -0.930 0.000 2.302 149 R HA 0.214 4.554 4.340 0.000 0.000 0.187 149 R C -0.329 175.436 176.300 -0.891 0.000 0.904 149 R CA 0.965 56.628 56.100 -0.728 0.000 1.105 149 R CB -0.082 30.009 30.300 -0.348 0.000 1.239 149 R HN 0.724 nan 8.270 nan 0.000 0.620 150 S N -1.839 113.289 115.700 -0.954 0.000 2.636 150 S HA 0.626 5.096 4.470 0.000 0.000 0.266 150 S C 0.055 174.537 174.600 -0.197 0.000 1.147 150 S CA -0.098 57.809 58.200 -0.489 0.000 0.815 150 S CB 1.810 64.878 63.200 -0.221 0.000 1.119 150 S HN 0.574 nan 8.310 nan 0.000 0.470 151 G N -0.486 108.338 108.800 0.039 0.000 2.681 151 G HA2 0.022 3.982 3.960 0.000 0.000 0.220 151 G HA3 0.022 3.982 3.960 0.000 0.000 0.220 151 G C -0.799 174.268 174.900 0.279 0.000 1.353 151 G CA -0.457 44.719 45.100 0.127 0.000 0.872 151 G HN 1.762 nan 8.290 nan 0.000 0.557 152 V N 1.004 121.050 119.914 0.219 0.000 2.385 152 V HA 0.416 4.536 4.120 0.000 0.000 0.269 152 V C 0.345 176.619 176.094 0.299 0.000 1.043 152 V CA -0.258 62.183 62.300 0.235 0.000 0.906 152 V CB 0.962 32.874 31.823 0.149 0.000 0.995 152 V HN 0.808 nan 8.190 nan 0.000 0.467 153 Y N 6.464 126.875 120.300 0.184 0.000 2.465 153 Y HA 0.380 4.930 4.550 0.000 0.000 0.331 153 Y C -0.710 175.303 175.900 0.189 0.000 1.102 153 Y CA -0.265 57.931 58.100 0.160 0.000 1.358 153 Y CB 0.310 38.717 38.460 -0.089 0.000 1.213 153 Y HN 0.636 nan 8.280 nan 0.000 0.525 154 Y N 5.660 125.656 120.300 -0.507 0.000 2.361 154 Y HA 0.331 4.881 4.550 0.000 0.000 0.328 154 Y C -0.595 174.971 175.900 -0.557 0.000 1.044 154 Y CA -0.775 57.075 58.100 -0.417 0.000 1.085 154 Y CB 1.615 39.977 38.460 -0.164 0.000 1.194 154 Y HN 0.648 nan 8.280 nan 0.000 0.438 155 Q N 2.532 122.402 119.800 0.117 0.000 2.139 155 Q HA 0.310 4.650 4.340 0.000 0.000 0.219 155 Q C -0.896 175.221 176.000 0.196 0.000 0.805 155 Q CA -0.019 55.871 55.803 0.146 0.000 1.024 155 Q CB 0.528 29.373 28.738 0.178 0.000 1.163 155 Q HN 0.482 nan 8.270 nan 0.000 0.485 156 N N 1.381 120.177 118.700 0.160 0.000 2.482 156 N HA 0.114 4.854 4.740 0.000 0.000 0.242 156 N C -0.318 175.267 175.510 0.125 0.000 1.100 156 N CA -0.019 53.123 53.050 0.152 0.000 0.946 156 N CB 1.215 39.765 38.487 0.104 0.000 1.227 156 N HN 0.061 nan 8.380 nan 0.000 0.508 157 V N 0.771 120.781 119.914 0.159 0.000 2.881 157 V HA 0.394 4.514 4.120 0.000 0.000 0.303 157 V C 0.900 177.009 176.094 0.025 0.000 1.070 157 V CA -0.447 61.914 62.300 0.102 0.000 1.074 157 V CB 1.448 33.372 31.823 0.169 0.000 1.012 157 V HN 0.752 nan 8.190 nan 0.000 0.482 158 N N 0.763 119.459 118.700 -0.007 0.000 1.958 158 N HA 0.085 4.825 4.740 0.000 0.000 0.223 158 N C -0.552 174.961 175.510 0.005 0.000 1.395 158 N CA -0.134 52.897 53.050 -0.033 0.000 0.737 158 N CB -0.124 38.343 38.487 -0.033 0.000 1.155 158 N HN 0.936 nan 8.380 nan 0.000 0.529 159 H N 0.221 119.199 119.070 -0.152 0.000 2.840 159 H HA 0.648 5.205 4.556 0.000 0.000 0.340 159 H C -0.491 174.740 175.328 -0.163 0.000 1.004 159 H CA -0.195 55.736 56.048 -0.196 0.000 1.288 159 H CB 1.499 31.029 29.762 -0.387 0.000 1.607 159 H HN 0.230 nan 8.280 nan 0.000 0.522 160 G N 3.683 112.233 108.800 -0.417 0.000 2.353 160 G HA2 0.523 4.483 3.960 0.000 0.000 0.284 160 G HA3 0.523 4.483 3.960 0.000 0.000 0.284 160 G C -0.573 174.078 174.900 -0.416 0.000 1.172 160 G CA 0.163 45.089 45.100 -0.290 0.000 0.854 160 G HN 0.683 nan 8.290 nan 0.000 0.485 169 V N 5.518 125.482 119.914 0.082 0.000 2.389 169 V HA 0.237 4.357 4.120 0.000 0.000 0.264 169 V C 0.959 177.145 176.094 0.154 0.000 1.049 169 V CA 0.289 62.664 62.300 0.125 0.000 0.932 169 V CB 1.181 33.081 31.823 0.129 0.000 1.011 169 V HN 0.650 nan 8.190 nan 0.000 0.475 170 V N 2.212 122.249 119.914 0.206 0.000 3.444 170 V HA 0.824 4.944 4.120 0.000 0.000 0.308 170 V C 0.671 176.977 176.094 0.353 0.000 1.371 170 V CA 0.621 63.084 62.300 0.272 0.000 1.141 170 V CB -0.335 31.659 31.823 0.284 0.000 1.037 170 V HN 0.962 nan 8.190 nan 0.000 0.433 171 G N -0.059 108.906 108.800 0.275 0.000 2.317 171 G HA2 0.509 4.470 3.960 0.000 0.000 0.293 171 G HA3 0.509 4.470 3.960 0.000 0.000 0.293 171 G C -1.553 173.468 174.900 0.200 0.000 1.287 171 G CA -0.088 45.105 45.100 0.156 0.000 0.850 171 G HN 1.171 nan 8.290 nan 0.000 0.515 172 Y N -3.063 117.275 120.300 0.062 0.000 2.677 172 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 172 Y C 0.565 176.479 175.900 0.022 0.000 1.196 172 Y CA -0.369 57.760 58.100 0.048 0.000 1.059 172 Y CB 1.240 39.730 38.460 0.050 0.000 1.315 172 Y HN 1.888 nan 8.280 nan 0.000 0.455 173 G N 0.561 109.525 108.800 0.274 0.000 3.953 173 G HA2 0.107 4.067 3.960 0.000 0.000 0.175 173 G HA3 0.107 4.067 3.960 0.000 0.000 0.175 173 G C -0.819 174.159 174.900 0.130 0.000 0.875 173 G CA -0.121 45.073 45.100 0.157 0.000 0.908 173 G HN 0.633 nan 8.290 nan 0.000 0.367 174 K N 0.797 121.214 120.400 0.029 0.000 2.581 174 K HA 0.468 4.788 4.320 0.000 0.000 0.249 174 K C -1.710 174.707 176.600 -0.306 0.000 0.966 174 K CA -0.661 55.434 56.287 -0.319 0.000 0.811 174 K CB 1.718 34.108 32.500 -0.184 0.000 1.223 174 K HN 0.144 nan 8.250 nan 0.000 0.438 175 N N 0.293 118.756 118.700 -0.395 0.000 2.502 175 N HA 0.301 5.041 4.740 0.000 0.000 0.280 175 N C -0.582 174.654 175.510 -0.456 0.000 1.223 175 N CA -0.449 52.336 53.050 -0.442 0.000 0.966 175 N CB 1.541 39.681 38.487 -0.578 0.000 1.203 175 N HN 0.461 nan 8.380 nan 0.000 0.565 176 S N -0.754 114.627 115.700 -0.531 0.000 2.592 176 S HA 0.379 4.849 4.470 0.000 0.000 0.243 176 S C -0.775 173.651 174.600 -0.291 0.000 1.160 176 S CA -0.829 57.051 58.200 -0.534 0.000 1.145 176 S CB -0.485 62.273 63.200 -0.736 0.000 0.909 176 S HN 0.389 nan 8.310 nan 0.000 0.487 189 H N 0.099 119.249 119.070 0.132 0.000 2.456 189 H HA -0.041 4.515 4.556 0.000 0.000 0.296 189 H C 1.949 177.359 175.328 0.137 0.000 1.079 189 H CA 1.494 57.612 56.048 0.116 0.000 1.322 189 H CB 0.155 29.959 29.762 0.070 0.000 1.388 189 H HN 0.368 nan 8.280 nan 0.000 0.538 190 N N 0.076 118.919 118.700 0.238 0.000 2.467 190 N HA -0.009 4.731 4.740 0.000 0.000 0.184 190 N C -0.004 175.635 175.510 0.215 0.000 1.106 190 N CA -0.133 53.030 53.050 0.188 0.000 0.892 190 N CB -0.027 38.542 38.487 0.137 0.000 0.969 190 N HN 0.144 nan 8.380 nan 0.000 0.454 191 F N 0.938 120.986 119.950 0.163 0.000 2.427 191 F HA 0.442 4.969 4.527 0.000 0.000 0.352 191 F C 1.512 177.408 175.800 0.160 0.000 1.100 191 F CA -0.017 58.096 58.000 0.188 0.000 1.191 191 F CB 0.169 39.334 39.000 0.275 0.000 1.128 191 F HN 0.214 nan 8.300 nan 0.000 0.533 192 G N 5.160 113.424 108.800 -0.893 0.000 2.652 192 G HA2 -0.358 3.602 3.960 0.000 0.000 0.318 192 G HA3 -0.358 3.602 3.960 0.000 0.000 0.318 192 G C -0.050 174.752 174.900 -0.163 0.000 1.295 192 G CA 0.540 45.292 45.100 -0.580 0.000 0.999 192 G HN 0.808 nan 8.290 nan 0.000 0.548 193 E N 2.385 122.620 120.200 0.060 0.000 1.852 193 E HA 0.363 4.714 4.350 0.000 0.000 0.276 193 E C 0.083 176.808 176.600 0.209 0.000 1.163 193 E CA 0.355 56.821 56.400 0.110 0.000 1.117 193 E CB -0.405 29.393 29.700 0.163 0.000 1.124 193 E HN 0.512 nan 8.360 nan 0.000 0.458 194 E N 0.678 120.974 120.200 0.160 0.000 2.269 194 E HA -0.307 4.043 4.350 0.000 0.000 0.223 194 E C 0.783 177.583 176.600 0.334 0.000 1.244 194 E CA 0.247 56.781 56.400 0.223 0.000 0.713 194 E CB -1.377 28.432 29.700 0.181 0.000 1.178 194 E HN 0.948 nan 8.360 nan 0.000 0.370 195 G N -1.597 107.380 108.800 0.295 0.000 2.213 195 G HA2 -0.323 3.638 3.960 0.000 0.000 0.226 195 G HA3 -0.323 3.638 3.960 0.000 0.000 0.226 195 G C -0.155 174.748 174.900 0.004 0.000 0.992 195 G CA 0.209 45.422 45.100 0.188 0.000 0.632 195 G HN 0.276 nan 8.290 nan 0.000 0.511 196 Y N -0.256 120.166 120.300 0.203 0.000 2.567 196 Y HA 0.821 5.371 4.550 0.000 0.000 0.333 196 Y C 0.409 176.394 175.900 0.141 0.000 1.106 196 Y CA -0.954 57.235 58.100 0.148 0.000 1.157 196 Y CB 1.761 40.281 38.460 0.100 0.000 1.277 196 Y HN 0.282 nan 8.280 nan 0.000 0.490 197 I N 1.328 121.997 120.570 0.165 0.000 2.607 197 I HA 0.464 4.634 4.170 0.000 0.000 0.290 197 I C -1.372 174.686 176.117 -0.098 0.000 1.129 197 I CA -0.813 60.375 61.300 -0.186 0.000 1.042 197 I CB 1.361 38.983 38.000 -0.630 0.000 1.242 197 I HN 0.599 nan 8.210 nan 0.000 0.421 198 R N 7.904 128.375 120.500 -0.048 0.000 2.198 198 R HA 0.551 4.892 4.340 0.000 0.000 0.339 198 R C -0.971 175.364 176.300 0.057 0.000 1.020 198 R CA -0.449 55.691 56.100 0.067 0.000 0.864 198 R CB 1.286 31.675 30.300 0.147 0.000 1.105 198 R HN 0.585 nan 8.270 nan 0.000 0.463 199 M N 1.926 121.576 119.600 0.082 0.000 2.363 199 M HA 0.341 4.821 4.480 0.000 0.000 0.343 199 M C 0.325 176.727 176.300 0.170 0.000 1.165 199 M CA -0.733 54.665 55.300 0.163 0.000 1.046 199 M CB 1.946 34.640 32.600 0.157 0.000 1.648 199 M HN 0.580 nan 8.290 nan 0.000 0.452 200 A N 3.162 126.104 122.820 0.204 0.000 2.580 200 A HA 0.077 4.397 4.320 0.000 0.000 0.244 200 A C 0.025 177.689 177.584 0.133 0.000 1.045 200 A CA 0.563 52.709 52.037 0.180 0.000 0.761 200 A CB -0.072 19.094 19.000 0.276 0.000 0.962 200 A HN 0.907 nan 8.150 nan 0.000 0.512 201 R N 2.667 123.226 120.500 0.098 0.000 2.664 201 R HA 0.373 4.713 4.340 0.000 0.000 0.286 201 R C -0.376 175.947 176.300 0.038 0.000 0.967 201 R CA -0.593 55.543 56.100 0.061 0.000 0.933 201 R CB 0.520 30.851 30.300 0.051 0.000 1.146 201 R HN 0.823 nan 8.270 nan 0.000 0.468 202 N N 1.926 120.635 118.700 0.014 0.000 2.696 202 N HA -0.255 4.485 4.740 0.000 0.000 0.256 202 N C -0.721 174.802 175.510 0.022 0.000 1.031 202 N CA 1.370 54.422 53.050 0.004 0.000 0.730 202 N CB -0.928 37.553 38.487 -0.011 0.000 0.894 202 N HN 0.859 nan 8.380 nan 0.000 0.544 203 A N -2.490 120.275 122.820 -0.092 0.000 4.702 203 A HA -0.093 4.227 4.320 0.000 0.000 0.142 203 A C 1.579 178.963 177.584 -0.333 0.000 1.266 203 A CA 0.665 52.613 52.037 -0.147 0.000 1.504 203 A CB -1.512 17.401 19.000 -0.145 0.000 0.638 203 A HN 0.339 nan 8.150 nan 0.000 0.628 204 S N -0.949 114.519 115.700 -0.387 0.000 2.345 204 S HA 0.162 4.632 4.470 0.000 0.000 0.220 204 S C 0.421 174.580 174.600 -0.735 0.000 1.031 204 S CA 1.751 59.468 58.200 -0.806 0.000 0.996 204 S CB -0.226 62.752 63.200 -0.370 0.000 0.882 204 S HN 0.763 nan 8.310 nan 0.000 0.445 205 F N 1.609 121.585 119.950 0.044 0.000 2.622 205 F HA 0.430 4.957 4.527 -0.000 0.000 0.338 205 F C -2.958 172.904 175.800 0.104 0.000 1.334 205 F CA -2.133 55.937 58.000 0.116 0.000 1.179 205 F CB 1.118 40.209 39.000 0.152 0.000 1.471 205 F HN -0.033 nan 8.300 nan 0.000 0.576 206 P HA 0.532 nan 4.420 nan 0.000 0.286 206 P C -0.439 177.017 177.300 0.260 0.000 1.261 206 P CA -0.348 62.872 63.100 0.201 0.000 0.821 206 P CB 1.975 33.758 31.700 0.137 0.000 1.013 216 P HA 0.567 nan 4.420 nan 0.000 0.286 216 P C -1.388 175.783 177.300 -0.215 0.000 1.292 216 P CA -0.301 62.439 63.100 -0.601 0.000 0.842 216 P CB 2.889 34.011 31.700 -0.964 0.000 1.207 217 E N -0.449 119.653 120.200 -0.164 0.000 2.408 217 E HA 0.498 4.848 4.350 0.000 0.000 0.275 217 E C -0.733 175.833 176.600 -0.057 0.000 0.935 217 E CA -0.716 55.647 56.400 -0.062 0.000 0.775 217 E CB 1.500 31.183 29.700 -0.028 0.000 1.277 217 E HN 0.233 nan 8.360 nan 0.000 0.455 218 I N 0.000 120.552 120.570 -0.029 0.000 2.984 218 I HA 0.000 4.170 4.170 0.000 0.000 0.288 218 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 218 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494