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 1m2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVSAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAH QAFAELERLG VLKCLITQNV DATA SEQUENCE DDLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWAG EMLPPDVLDR AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 D N -0.773 119.665 120.400 0.063 0.000 2.549 2 D HA 0.381 4.762 4.640 -0.431 0.000 0.270 2 D C 0.683 177.003 176.300 0.032 0.000 1.181 2 D CA -0.305 53.730 54.000 0.057 0.000 1.070 2 D CB 0.770 41.622 40.800 0.088 0.000 1.154 2 D HN 0.290 nan 8.370 nan 0.000 0.602 3 E N -0.869 119.346 120.200 0.025 0.000 2.204 3 E HA -0.142 3.949 4.350 -0.431 0.000 0.194 3 E C 1.640 178.251 176.600 0.019 0.000 0.989 3 E CA 0.582 56.986 56.400 0.007 0.000 0.824 3 E CB 0.071 29.772 29.700 0.001 0.000 0.756 3 E HN 0.432 nan 8.360 nan 0.000 0.477 4 K N 1.057 121.495 120.400 0.063 0.000 2.057 4 K HA -0.122 3.939 4.320 -0.431 0.000 0.206 4 K C 2.196 178.828 176.600 0.053 0.000 1.050 4 K CA 0.618 56.969 56.287 0.106 0.000 0.935 4 K CB 0.021 32.639 32.500 0.197 0.000 0.715 4 K HN 0.111 nan 8.250 nan 0.000 0.439 5 L N 1.620 122.805 121.223 -0.064 0.000 2.027 5 L HA -0.148 3.934 4.340 -0.431 0.000 0.206 5 L C 1.994 178.703 176.870 -0.269 0.000 1.074 5 L CA 1.569 56.109 54.840 -0.500 0.000 0.745 5 L CB -0.787 40.929 42.059 -0.571 0.000 0.898 5 L HN 0.312 nan 8.230 nan 0.000 0.433 6 L N 0.058 121.206 121.223 -0.124 0.000 2.131 6 L HA -0.253 3.828 4.340 -0.431 0.000 0.210 6 L C 2.701 179.538 176.870 -0.056 0.000 1.092 6 L CA 1.504 56.303 54.840 -0.069 0.000 0.759 6 L CB -0.556 41.492 42.059 -0.018 0.000 0.903 6 L HN 0.351 nan 8.230 nan 0.000 0.435 7 K N -0.098 120.278 120.400 -0.041 0.000 2.057 7 K HA -0.141 3.920 4.320 -0.431 0.000 0.206 7 K C 2.026 178.614 176.600 -0.019 0.000 1.050 7 K CA 1.696 57.972 56.287 -0.018 0.000 0.935 7 K CB -0.022 32.481 32.500 0.004 0.000 0.715 7 K HN 0.138 nan 8.250 nan 0.000 0.439 8 T N 1.684 116.219 114.554 -0.032 0.000 2.720 8 T HA -0.143 3.948 4.350 -0.431 0.000 0.268 8 T C 1.820 176.499 174.700 -0.035 0.000 1.037 8 T CA 1.642 63.731 62.100 -0.018 0.000 1.144 8 T CB -0.131 68.721 68.868 -0.028 0.000 0.864 8 T HN 0.200 nan 8.240 nan 0.000 0.444 9 I N 1.017 121.543 120.570 -0.073 0.000 2.206 9 I HA -0.070 3.841 4.170 -0.431 0.000 0.239 9 I C 2.986 179.080 176.117 -0.038 0.000 1.078 9 I CA 0.992 62.256 61.300 -0.060 0.000 1.367 9 I CB -0.588 37.361 38.000 -0.086 0.000 1.078 9 I HN 0.158 nan 8.210 nan 0.000 0.413 10 A N 0.456 123.255 122.820 -0.036 0.000 1.948 10 A HA -0.222 3.840 4.320 -0.431 0.000 0.220 10 A C 1.986 179.561 177.584 -0.014 0.000 1.177 10 A CA 1.786 53.808 52.037 -0.024 0.000 0.636 10 A CB -0.592 18.396 19.000 -0.020 0.000 0.815 10 A HN 0.528 nan 8.150 nan 0.000 0.449 11 E N 0.616 120.811 120.200 -0.009 0.000 2.463 11 E HA 0.081 4.172 4.350 -0.431 0.000 0.193 11 E C 0.274 176.880 176.600 0.010 0.000 1.041 11 E CA 0.180 56.581 56.400 0.002 0.000 0.879 11 E CB 0.123 29.827 29.700 0.007 0.000 0.997 11 E HN 0.682 nan 8.360 nan 0.000 0.478 12 S N 0.503 116.207 115.700 0.007 0.000 2.568 12 S HA 0.081 4.292 4.470 -0.431 0.000 0.282 12 S C 0.814 175.431 174.600 0.029 0.000 1.338 12 S CA -0.293 57.920 58.200 0.021 0.000 1.045 12 S CB 1.466 64.674 63.200 0.013 0.000 0.873 12 S HN 0.075 nan 8.310 nan 0.000 0.516 13 K N 0.528 120.963 120.400 0.059 0.000 2.242 13 K HA 0.134 4.195 4.320 -0.431 0.000 0.200 13 K C -0.488 176.199 176.600 0.145 0.000 1.050 13 K CA 0.594 56.931 56.287 0.085 0.000 0.981 13 K CB 0.168 32.722 32.500 0.090 0.000 0.795 13 K HN 0.729 nan 8.250 nan 0.000 0.477 14 Y N 1.191 121.495 120.300 0.006 0.000 2.441 14 Y HA 0.281 4.572 4.550 -0.431 0.000 0.345 14 Y C -1.541 174.363 175.900 0.006 0.000 1.129 14 Y CA -0.835 57.268 58.100 0.004 0.000 1.333 14 Y CB 0.796 39.258 38.460 0.003 0.000 1.104 14 Y HN -0.114 nan 8.280 nan 0.000 0.551 15 L N 6.321 127.483 121.223 -0.101 0.000 2.312 15 L HA 0.824 4.905 4.340 -0.431 0.000 0.281 15 L C -0.667 176.149 176.870 -0.089 0.000 1.070 15 L CA -0.638 54.178 54.840 -0.041 0.000 0.805 15 L CB 0.751 42.788 42.059 -0.037 0.000 1.174 15 L HN 0.412 nan 8.230 nan 0.000 0.434 16 V N 1.897 121.813 119.914 0.004 0.000 3.155 16 V HA 1.035 4.896 4.120 -0.431 0.000 0.313 16 V C -0.617 175.482 176.094 0.009 0.000 1.162 16 V CA -0.281 62.016 62.300 -0.005 0.000 1.048 16 V CB 1.516 33.371 31.823 0.055 0.000 1.092 16 V HN 0.958 nan 8.190 nan 0.000 0.447 17 A N 1.306 124.105 122.820 -0.035 0.000 2.539 17 A HA 0.902 4.963 4.320 -0.431 0.000 0.296 17 A C -1.543 175.964 177.584 -0.128 0.000 1.073 17 A CA -0.593 51.415 52.037 -0.049 0.000 0.700 17 A CB 1.817 20.780 19.000 -0.061 0.000 1.296 17 A HN 1.822 nan 8.150 nan 0.000 0.405 18 L N 1.781 122.943 121.223 -0.102 0.000 2.376 18 L HA 0.787 4.868 4.340 -0.431 0.000 0.275 18 L C 0.055 176.851 176.870 -0.123 0.000 0.987 18 L CA 0.292 55.063 54.840 -0.114 0.000 0.828 18 L CB 1.870 43.898 42.059 -0.051 0.000 1.249 18 L HN 0.960 nan 8.230 nan 0.000 0.409 19 T N 1.362 115.816 114.554 -0.168 0.000 2.932 19 T HA 0.972 5.064 4.350 -0.431 0.000 0.289 19 T C -0.020 174.659 174.700 -0.035 0.000 1.039 19 T CA -0.221 61.816 62.100 -0.104 0.000 1.024 19 T CB 1.780 70.567 68.868 -0.135 0.000 1.090 19 T HN 0.833 nan 8.240 nan 0.000 0.496 20 G N -0.585 108.223 108.800 0.014 0.000 3.140 20 G HA2 0.619 4.320 3.960 -0.431 0.000 0.271 20 G HA3 0.619 4.320 3.960 -0.431 0.000 0.271 20 G C 0.949 175.888 174.900 0.064 0.000 1.370 20 G CA -0.453 44.679 45.100 0.052 0.000 1.014 20 G HN 1.028 nan 8.290 nan 0.000 0.541 21 A N -0.855 122.032 122.820 0.112 0.000 2.076 21 A HA 0.077 4.139 4.320 -0.431 0.000 0.220 21 A C 2.459 180.036 177.584 -0.013 0.000 1.160 21 A CA 2.453 54.521 52.037 0.051 0.000 0.653 21 A CB -0.920 18.113 19.000 0.055 0.000 0.801 21 A HN 1.275 nan 8.150 nan 0.000 0.455 22 G N -0.187 108.620 108.800 0.011 0.000 2.448 22 G HA2 -0.100 3.602 3.960 -0.431 0.000 0.219 22 G HA3 -0.100 3.602 3.960 -0.431 0.000 0.219 22 G C 1.433 176.315 174.900 -0.029 0.000 1.127 22 G CA 1.427 46.523 45.100 -0.007 0.000 0.766 22 G HN 1.050 nan 8.290 nan 0.000 0.552 23 V N -2.276 117.618 119.914 -0.034 0.000 3.380 23 V HA 0.162 4.024 4.120 -0.431 0.000 0.268 23 V C 1.909 177.865 176.094 -0.231 0.000 1.168 23 V CA 1.808 64.044 62.300 -0.106 0.000 1.156 23 V CB 0.213 31.997 31.823 -0.065 0.000 0.785 23 V HN 0.143 nan 8.190 nan 0.000 0.487 24 S N -0.044 115.601 115.700 -0.091 0.000 2.559 24 S HA 0.536 4.747 4.470 -0.431 0.000 0.226 24 S C 1.996 176.574 174.600 -0.036 0.000 1.000 24 S CA 0.439 58.644 58.200 0.007 0.000 0.948 24 S CB 0.703 63.926 63.200 0.038 0.000 0.870 24 S HN 0.778 nan 8.310 nan 0.000 0.497 25 A N 2.233 125.013 122.820 -0.066 0.000 1.940 25 A HA -0.124 3.937 4.320 -0.431 0.000 0.219 25 A C 1.681 179.234 177.584 -0.051 0.000 1.176 25 A CA 1.270 53.265 52.037 -0.069 0.000 0.631 25 A CB -0.399 18.566 19.000 -0.059 0.000 0.814 25 A HN 0.513 nan 8.150 nan 0.000 0.446 26 E N 0.043 120.217 120.200 -0.043 0.000 2.526 26 E HA 0.038 4.129 4.350 -0.431 0.000 0.198 26 E C 0.895 177.488 176.600 -0.011 0.000 1.091 26 E CA 0.410 56.792 56.400 -0.030 0.000 0.880 26 E CB 0.011 29.689 29.700 -0.037 0.000 0.873 26 E HN 0.483 nan 8.360 nan 0.000 0.527 27 S N -0.784 114.914 115.700 -0.002 0.000 2.539 27 S HA 0.198 4.409 4.470 -0.431 0.000 0.221 27 S C 1.191 175.770 174.600 -0.036 0.000 0.987 27 S CA 0.365 58.569 58.200 0.007 0.000 0.929 27 S CB 1.117 64.348 63.200 0.051 0.000 0.832 27 S HN 0.485 nan 8.310 nan 0.000 0.492 28 G N 1.698 110.467 108.800 -0.050 0.000 2.157 28 G HA2 -0.187 3.514 3.960 -0.431 0.000 0.248 28 G HA3 -0.187 3.514 3.960 -0.431 0.000 0.248 28 G C -0.074 174.755 174.900 -0.117 0.000 0.979 28 G CA -0.383 44.676 45.100 -0.069 0.000 0.650 28 G HN 0.413 nan 8.290 nan 0.000 0.529 29 I N 1.716 122.203 120.570 -0.139 0.000 2.325 29 I HA 0.329 4.240 4.170 -0.431 0.000 0.291 29 I C -1.822 174.159 176.117 -0.227 0.000 1.019 29 I CA -2.950 58.218 61.300 -0.220 0.000 1.302 29 I CB 0.671 38.538 38.000 -0.222 0.000 1.401 29 I HN -0.141 nan 8.210 nan 0.000 0.485 30 P HA 0.127 nan 4.420 nan 0.000 0.269 30 P C 0.204 177.272 177.300 -0.386 0.000 1.215 30 P CA -0.054 62.898 63.100 -0.248 0.000 0.780 30 P CB 0.489 32.075 31.700 -0.189 0.000 0.898 31 T N -1.347 113.025 114.554 -0.303 0.000 0.000 31 T HA 0.310 4.401 4.350 -0.431 0.000 0.000 31 T C 0.637 175.034 174.700 -0.506 0.000 0.000 31 T CA -0.013 61.871 62.100 -0.360 0.000 0.000 31 T CB 0.152 68.944 68.868 -0.126 0.000 0.000 31 T HN 0.095 nan 8.240 nan 0.000 0.000 32 F N 0.287 120.100 119.950 -0.229 0.000 2.374 32 F HA 0.379 4.657 4.527 -0.415 0.000 0.291 32 F C 1.636 177.329 175.800 -0.177 0.000 1.084 32 F CA -0.021 57.701 58.000 -0.465 0.000 1.413 32 F CB 0.142 38.770 39.000 -0.621 0.000 1.099 32 F HN 0.208 nan 8.300 nan 0.000 0.534 33 R N -0.490 120.101 120.500 0.150 0.000 2.803 33 R HA 0.612 4.693 4.340 -0.431 0.000 0.276 33 R C 0.054 176.416 176.300 0.103 0.000 0.978 33 R CA -0.254 55.947 56.100 0.169 0.000 0.939 33 R CB 1.757 32.178 30.300 0.203 0.000 1.179 33 R HN 0.221 nan 8.270 nan 0.000 0.472 34 G N 1.424 110.283 108.800 0.099 0.000 2.582 34 G HA2 -0.241 3.461 3.960 -0.431 0.000 0.222 34 G HA3 -0.241 3.461 3.960 -0.431 0.000 0.222 34 G C -1.158 173.775 174.900 0.055 0.000 1.311 34 G CA -0.613 44.528 45.100 0.068 0.000 0.915 34 G HN 0.719 nan 8.290 nan 0.000 0.528 35 K N 0.142 120.565 120.400 0.039 0.000 2.473 35 K HA 0.289 4.350 4.320 -0.431 0.000 0.277 35 K C -0.023 176.593 176.600 0.027 0.000 1.052 35 K CA 0.861 57.167 56.287 0.031 0.000 1.114 35 K CB 0.212 32.724 32.500 0.021 0.000 0.869 35 K HN 0.658 nan 8.250 nan 0.000 0.481 36 D N 0.598 121.020 120.400 0.038 0.000 3.059 36 D HA -0.135 4.246 4.640 -0.431 0.000 0.220 36 D C 0.440 176.767 176.300 0.046 0.000 1.169 36 D CA 1.728 55.753 54.000 0.043 0.000 0.902 36 D CB -1.567 39.248 40.800 0.026 0.000 1.116 36 D HN 0.893 nan 8.370 nan 0.000 0.417 37 G N 0.094 108.926 108.800 0.053 0.000 2.380 37 G HA2 0.279 3.980 3.960 -0.431 0.000 0.242 37 G HA3 0.279 3.980 3.960 -0.431 0.000 0.242 37 G C 1.504 176.471 174.900 0.112 0.000 1.298 37 G CA -0.433 44.692 45.100 0.042 0.000 0.878 37 G HN 0.266 nan 8.290 nan 0.000 0.542 38 L N 1.169 122.401 121.223 0.014 0.000 2.129 38 L HA -0.138 3.943 4.340 -0.431 0.000 0.212 38 L C 2.257 179.469 176.870 0.569 0.000 1.087 38 L CA 1.370 56.336 54.840 0.210 0.000 0.757 38 L CB -0.147 41.822 42.059 -0.150 0.000 0.896 38 L HN 0.743 nan 8.230 nan 0.000 0.434 39 W N -0.630 120.864 121.300 0.324 0.000 3.180 39 W HA -0.008 4.408 4.660 -0.407 0.000 0.254 39 W C 1.895 178.506 176.519 0.152 0.000 1.318 39 W CA -0.654 56.833 57.345 0.237 0.000 1.608 39 W CB 0.005 29.591 29.460 0.211 0.000 1.124 39 W HN 0.192 nan 8.180 nan 0.000 0.694 40 N N 0.313 119.231 118.700 0.365 0.000 2.392 40 N HA 0.044 4.526 4.740 -0.431 0.000 0.177 40 N C 1.403 177.001 175.510 0.146 0.000 1.066 40 N CA 0.651 53.825 53.050 0.208 0.000 0.895 40 N CB 0.113 38.690 38.487 0.151 0.000 0.988 40 N HN 0.348 nan 8.380 nan 0.000 0.457 41 R N -0.566 120.046 120.500 0.186 0.000 2.013 41 R HA 0.177 4.259 4.340 -0.431 0.000 0.198 41 R C 0.292 176.567 176.300 -0.042 0.000 1.407 41 R CA 0.175 56.276 56.100 0.002 0.000 1.140 41 R CB -0.367 29.879 30.300 -0.089 0.000 1.011 41 R HN 0.026 nan 8.270 nan 0.000 0.472 42 Y N 1.301 121.724 120.300 0.206 0.000 2.295 42 Y HA 0.269 4.570 4.550 -0.415 0.000 0.331 42 Y C 0.513 176.454 175.900 0.069 0.000 1.311 42 Y CA -0.600 57.570 58.100 0.116 0.000 1.430 42 Y CB 0.416 38.949 38.460 0.122 0.000 1.339 42 Y HN -0.082 nan 8.280 nan 0.000 0.552 43 R N 2.229 122.755 120.500 0.043 0.000 2.265 43 R HA 0.290 4.371 4.340 -0.431 0.000 0.328 43 R C -2.256 173.803 176.300 -0.401 0.000 0.969 43 R CA -1.814 54.191 56.100 -0.159 0.000 0.832 43 R CB 0.961 31.174 30.300 -0.145 0.000 1.139 43 R HN 0.344 nan 8.270 nan 0.000 0.457 44 P HA -0.159 nan 4.420 nan 0.000 0.216 44 P C 0.134 177.086 177.300 -0.579 0.000 1.153 44 P CA 1.176 63.654 63.100 -1.036 0.000 0.858 44 P CB 0.345 31.222 31.700 -1.372 0.000 0.789 45 E N -0.403 119.543 120.200 -0.423 0.000 2.333 45 E HA -0.168 3.923 4.350 -0.431 0.000 0.198 45 E C 1.465 177.900 176.600 -0.275 0.000 1.007 45 E CA 1.032 57.252 56.400 -0.300 0.000 0.845 45 E CB -0.608 28.960 29.700 -0.220 0.000 0.766 45 E HN 0.504 nan 8.360 nan 0.000 0.507 46 E N -1.037 118.987 120.200 -0.293 0.000 2.473 46 E HA 0.180 4.271 4.350 -0.431 0.000 0.204 46 E C 1.290 177.713 176.600 -0.294 0.000 0.994 46 E CA 0.078 56.330 56.400 -0.247 0.000 0.945 46 E CB 0.538 30.124 29.700 -0.190 0.000 0.990 46 E HN 0.198 nan 8.360 nan 0.000 0.493 47 L N -0.536 120.442 121.223 -0.409 0.000 2.663 47 L HA 0.336 4.417 4.340 -0.431 0.000 0.218 47 L C 0.997 177.642 176.870 -0.376 0.000 1.043 47 L CA 0.168 54.741 54.840 -0.445 0.000 0.876 47 L CB 0.660 42.169 42.059 -0.918 0.000 1.263 47 L HN -0.109 nan 8.230 nan 0.000 0.486 48 A N 0.888 123.434 122.820 -0.457 0.000 3.150 48 A HA 0.453 4.515 4.320 -0.431 0.000 0.328 48 A C -0.582 176.491 177.584 -0.851 0.000 1.104 48 A CA -0.175 51.492 52.037 -0.617 0.000 0.937 48 A CB -0.305 18.774 19.000 0.132 0.000 1.073 48 A HN 0.263 nan 8.150 nan 0.000 0.497 49 N N 1.345 119.399 118.700 -1.077 0.000 2.367 49 N HA 0.285 4.766 4.740 -0.431 0.000 0.278 49 N C -2.708 172.505 175.510 -0.496 0.000 1.117 49 N CA -1.351 51.371 53.050 -0.547 0.000 0.867 49 N CB 2.550 40.840 38.487 -0.327 0.000 1.649 49 N HN 0.012 nan 8.380 nan 0.000 0.479 50 P HA -0.114 nan 4.420 nan 0.000 0.218 50 P C 0.651 177.997 177.300 0.075 0.000 1.149 50 P CA 1.371 64.560 63.100 0.148 0.000 0.817 50 P CB 0.712 32.547 31.700 0.224 0.000 0.785 51 Q N 0.321 120.113 119.800 -0.012 0.000 2.083 51 Q HA 0.005 4.086 4.340 -0.431 0.000 0.198 51 Q C 2.508 178.475 176.000 -0.055 0.000 0.969 51 Q CA 1.970 57.760 55.803 -0.022 0.000 0.838 51 Q CB -1.537 27.174 28.738 -0.045 0.000 0.900 51 Q HN 0.218 nan 8.270 nan 0.000 0.436 52 A N -0.373 122.371 122.820 -0.126 0.000 1.933 52 A HA -0.160 3.901 4.320 -0.431 0.000 0.218 52 A C 1.917 179.443 177.584 -0.097 0.000 1.175 52 A CA 1.192 53.141 52.037 -0.147 0.000 0.628 52 A CB -0.744 18.111 19.000 -0.241 0.000 0.814 52 A HN 0.421 nan 8.150 nan 0.000 0.444 53 F N 0.765 120.564 119.950 -0.252 0.000 2.206 53 F HA 0.059 4.328 4.527 -0.431 0.000 0.298 53 F C 2.398 178.187 175.800 -0.017 0.000 1.090 53 F CA 0.935 58.848 58.000 -0.145 0.000 1.323 53 F CB -0.259 38.665 39.000 -0.128 0.000 1.028 53 F HN 0.228 nan 8.300 nan 0.000 0.492 54 A N -0.165 122.655 122.820 0.000 0.000 1.968 54 A HA -0.123 3.938 4.320 -0.431 0.000 0.217 54 A C 2.261 179.787 177.584 -0.097 0.000 1.169 54 A CA 1.448 53.454 52.037 -0.051 0.000 0.638 54 A CB -0.635 18.391 19.000 0.043 0.000 0.812 54 A HN 0.430 nan 8.150 nan 0.000 0.446 55 K N -1.209 119.141 120.400 -0.084 0.000 2.076 55 K HA -0.101 3.960 4.320 -0.431 0.000 0.204 55 K C -0.392 176.155 176.600 -0.088 0.000 1.051 55 K CA 1.448 57.690 56.287 -0.075 0.000 0.949 55 K CB 0.162 32.622 32.500 -0.066 0.000 0.726 55 K HN 0.262 nan 8.250 nan 0.000 0.443 56 D N -0.293 120.040 120.400 -0.111 0.000 2.586 56 D HA 0.135 4.516 4.640 -0.431 0.000 0.254 56 D C -2.118 174.113 176.300 -0.114 0.000 1.248 56 D CA -1.719 52.228 54.000 -0.088 0.000 0.843 56 D CB 1.515 42.288 40.800 -0.046 0.000 1.332 56 D HN -0.003 nan 8.370 nan 0.000 0.523 57 P HA -0.163 nan 4.420 nan 0.000 0.218 57 P C 1.235 178.595 177.300 0.100 0.000 1.148 57 P CA 0.862 63.751 63.100 -0.351 0.000 0.822 57 P CB 0.721 32.103 31.700 -0.531 0.000 0.784 58 E N 0.637 120.898 120.200 0.102 0.000 2.072 58 E HA -0.180 3.911 4.350 -0.431 0.000 0.191 58 E C 2.309 179.047 176.600 0.229 0.000 0.985 58 E CA 0.924 57.439 56.400 0.191 0.000 0.801 58 E CB -0.202 29.562 29.700 0.107 0.000 0.750 58 E HN 0.080 nan 8.360 nan 0.000 0.452 59 K N 0.184 120.675 120.400 0.150 0.000 2.026 59 K HA -0.122 3.939 4.320 -0.431 0.000 0.208 59 K C 2.014 178.759 176.600 0.242 0.000 1.048 59 K CA 1.431 57.809 56.287 0.152 0.000 0.929 59 K CB 0.045 32.583 32.500 0.064 0.000 0.713 59 K HN 0.047 nan 8.250 nan 0.000 0.439 60 V N -0.046 120.018 119.914 0.250 0.000 2.358 60 V HA -0.224 3.637 4.120 -0.431 0.000 0.246 60 V C 1.904 178.341 176.094 0.573 0.000 1.047 60 V CA 1.824 64.349 62.300 0.375 0.000 1.035 60 V CB -0.585 31.450 31.823 0.353 0.000 0.658 60 V HN 0.465 nan 8.190 nan 0.000 0.452 61 W N 0.508 122.090 121.300 0.469 0.000 2.388 61 W HA -0.117 4.277 4.660 -0.443 0.000 0.294 61 W C 2.601 179.341 176.519 0.369 0.000 1.212 61 W CA 1.249 58.858 57.345 0.439 0.000 1.271 61 W CB 0.001 29.660 29.460 0.331 0.000 1.126 61 W HN 0.110 nan 8.180 nan 0.000 0.535 62 K N -1.356 119.380 120.400 0.560 0.000 2.097 62 K HA -0.232 3.829 4.320 -0.431 0.000 0.206 62 K C 1.696 178.552 176.600 0.427 0.000 1.049 62 K CA 1.533 58.065 56.287 0.408 0.000 0.933 62 K CB -0.654 32.015 32.500 0.282 0.000 0.717 62 K HN 0.182 nan 8.250 nan 0.000 0.442 63 W N 0.522 121.968 121.300 0.244 0.000 2.381 63 W HA -0.163 4.291 4.660 -0.342 0.000 0.301 63 W C 1.608 178.231 176.519 0.173 0.000 1.205 63 W CA 1.305 58.746 57.345 0.160 0.000 1.285 63 W CB -0.364 29.112 29.460 0.028 0.000 1.133 63 W HN 0.022 nan 8.180 nan 0.000 0.521 64 Y N 0.020 120.526 120.300 0.343 0.000 2.314 64 Y HA -0.083 4.205 4.550 -0.436 0.000 0.293 64 Y C 2.547 178.507 175.900 0.100 0.000 1.129 64 Y CA 1.874 60.039 58.100 0.108 0.000 1.201 64 Y CB -1.015 37.494 38.460 0.081 0.000 0.999 64 Y HN 0.004 nan 8.280 nan 0.000 0.541 65 A N -0.747 122.322 122.820 0.415 0.000 1.972 65 A HA -0.232 3.829 4.320 -0.431 0.000 0.219 65 A C 1.908 179.569 177.584 0.128 0.000 1.169 65 A CA 1.490 53.710 52.037 0.305 0.000 0.635 65 A CB -1.198 18.007 19.000 0.341 0.000 0.810 65 A HN 0.738 nan 8.150 nan 0.000 0.446 66 W N 0.851 122.100 121.300 -0.086 0.000 2.379 66 W HA -0.112 4.396 4.660 -0.253 0.000 0.307 66 W C 2.199 178.523 176.519 -0.325 0.000 1.200 66 W CA 1.649 58.881 57.345 -0.187 0.000 1.297 66 W CB -0.198 29.134 29.460 -0.214 0.000 1.140 66 W HN 0.133 nan 8.180 nan 0.000 0.507 67 R N 0.077 120.188 120.500 -0.648 0.000 2.091 67 R HA -0.185 3.896 4.340 -0.431 0.000 0.238 67 R C 2.181 178.058 176.300 -0.706 0.000 1.136 67 R CA 2.175 57.714 56.100 -0.936 0.000 0.959 67 R CB -1.217 28.547 30.300 -0.893 0.000 0.856 67 R HN 0.378 nan 8.270 nan 0.000 0.437 68 M N 0.133 119.405 119.600 -0.548 0.000 2.067 68 M HA -0.173 4.048 4.480 -0.431 0.000 0.260 68 M C 2.294 177.969 176.300 -1.041 0.000 1.069 68 M CA 1.654 56.427 55.300 -0.877 0.000 1.117 68 M CB -0.390 31.854 32.600 -0.595 0.000 1.334 68 M HN 0.151 nan 8.290 nan 0.000 0.407 69 E N 0.366 120.253 120.200 -0.521 0.000 2.085 69 E HA -0.243 3.849 4.350 -0.431 0.000 0.194 69 E C 2.089 178.512 176.600 -0.295 0.000 0.994 69 E CA 1.151 57.386 56.400 -0.274 0.000 0.801 69 E CB 0.118 29.760 29.700 -0.097 0.000 0.743 69 E HN 0.153 nan 8.360 nan 0.000 0.453 70 K N 0.389 120.521 120.400 -0.447 0.000 2.032 70 K HA -0.126 3.935 4.320 -0.431 0.000 0.209 70 K C 2.107 178.512 176.600 -0.324 0.000 1.048 70 K CA 1.060 57.093 56.287 -0.424 0.000 0.927 70 K CB -0.572 31.514 32.500 -0.691 0.000 0.712 70 K HN 0.095 nan 8.250 nan 0.000 0.441 71 V N 0.825 120.498 119.914 -0.401 0.000 2.358 71 V HA -0.192 3.669 4.120 -0.431 0.000 0.246 71 V C 2.211 178.300 176.094 -0.010 0.000 1.047 71 V CA 1.567 63.721 62.300 -0.243 0.000 1.035 71 V CB -0.519 31.138 31.823 -0.275 0.000 0.658 71 V HN 0.228 nan 8.190 nan 0.000 0.452 72 F N 0.327 120.209 119.950 -0.115 0.000 2.293 72 F HA -0.125 4.223 4.527 -0.299 0.000 0.300 72 F C 2.040 177.796 175.800 -0.073 0.000 1.086 72 F CA 1.211 59.164 58.000 -0.079 0.000 1.375 72 F CB -0.284 38.684 39.000 -0.053 0.000 1.045 72 F HN 0.295 nan 8.300 nan 0.000 0.516 73 N N -0.170 118.583 118.700 0.088 0.000 2.280 73 N HA 0.174 4.655 4.740 -0.431 0.000 0.192 73 N C 0.361 175.865 175.510 -0.010 0.000 1.109 73 N CA -0.405 52.663 53.050 0.029 0.000 0.855 73 N CB 0.319 38.809 38.487 0.005 0.000 0.974 73 N HN 0.026 nan 8.380 nan 0.000 0.482 74 A N 0.519 123.321 122.820 -0.030 0.000 2.287 74 A HA 0.361 4.422 4.320 -0.431 0.000 0.273 74 A C -0.073 177.489 177.584 -0.037 0.000 1.091 74 A CA -0.162 51.846 52.037 -0.048 0.000 0.817 74 A CB 0.660 19.611 19.000 -0.082 0.000 1.069 74 A HN 0.009 nan 8.150 nan 0.000 0.492 75 Q N -0.124 119.656 119.800 -0.034 0.000 2.345 75 Q HA 0.460 4.541 4.340 -0.431 0.000 0.268 75 Q C -2.618 173.365 176.000 -0.028 0.000 1.054 75 Q CA -2.006 53.780 55.803 -0.029 0.000 0.835 75 Q CB 1.266 29.997 28.738 -0.011 0.000 1.339 75 Q HN 0.414 nan 8.270 nan 0.000 0.447 76 P HA -0.002 nan 4.420 nan 0.000 0.269 76 P C -0.514 176.883 177.300 0.161 0.000 1.209 76 P CA 0.016 63.106 63.100 -0.017 0.000 0.776 76 P CB 0.532 32.202 31.700 -0.050 0.000 0.876 77 N N 0.659 119.588 118.700 0.380 0.000 2.604 77 N HA 0.241 4.723 4.740 -0.431 0.000 0.297 77 N C 0.619 176.185 175.510 0.092 0.000 1.266 77 N CA -0.616 52.525 53.050 0.151 0.000 0.961 77 N CB 0.478 39.008 38.487 0.071 0.000 1.166 77 N HN 0.083 nan 8.380 nan 0.000 0.601 78 K N -1.034 119.376 120.400 0.017 0.000 2.211 78 K HA -0.122 3.939 4.320 -0.431 0.000 0.204 78 K C 1.664 178.241 176.600 -0.038 0.000 1.047 78 K CA 1.436 57.716 56.287 -0.012 0.000 0.935 78 K CB -0.422 32.055 32.500 -0.037 0.000 0.728 78 K HN 0.609 nan 8.250 nan 0.000 0.452 79 A N 1.043 123.817 122.820 -0.076 0.000 1.872 79 A HA -0.162 3.900 4.320 -0.431 0.000 0.214 79 A C 1.703 179.333 177.584 0.076 0.000 1.187 79 A CA 1.312 53.295 52.037 -0.089 0.000 0.614 79 A CB -0.722 18.211 19.000 -0.112 0.000 0.826 79 A HN 0.330 nan 8.150 nan 0.000 0.442 80 H N -0.428 118.754 119.070 0.186 0.000 2.352 80 H HA -0.130 4.167 4.556 -0.431 0.000 0.299 80 H C 2.343 177.795 175.328 0.207 0.000 1.097 80 H CA 1.598 57.797 56.048 0.251 0.000 1.311 80 H CB 0.043 29.852 29.762 0.078 0.000 1.377 80 H HN 0.397 nan 8.280 nan 0.000 0.504 81 Q N 0.409 120.337 119.800 0.213 0.000 2.084 81 Q HA -0.095 3.986 4.340 -0.431 0.000 0.202 81 Q C 2.673 178.710 176.000 0.063 0.000 0.978 81 Q CA 1.188 57.060 55.803 0.116 0.000 0.844 81 Q CB -0.455 28.319 28.738 0.061 0.000 0.898 81 Q HN 0.549 nan 8.270 nan 0.000 0.426 82 A N 0.122 122.936 122.820 -0.009 0.000 1.902 82 A HA -0.142 3.919 4.320 -0.431 0.000 0.217 82 A C 1.982 179.487 177.584 -0.132 0.000 1.181 82 A CA 1.124 53.082 52.037 -0.131 0.000 0.623 82 A CB -0.903 17.930 19.000 -0.278 0.000 0.818 82 A HN 0.298 nan 8.150 nan 0.000 0.443 83 F N 0.119 120.082 119.950 0.022 0.000 2.171 83 F HA -0.121 4.147 4.527 -0.431 0.000 0.300 83 F C 2.789 178.588 175.800 -0.002 0.000 1.090 83 F CA 0.957 58.959 58.000 0.004 0.000 1.293 83 F CB -0.196 38.817 39.000 0.022 0.000 1.013 83 F HN 0.279 nan 8.300 nan 0.000 0.486 84 A N -0.178 122.768 122.820 0.209 0.000 1.902 84 A HA -0.241 3.820 4.320 -0.431 0.000 0.217 84 A C 2.002 179.620 177.584 0.058 0.000 1.181 84 A CA 1.931 54.039 52.037 0.119 0.000 0.623 84 A CB -0.734 18.334 19.000 0.113 0.000 0.818 84 A HN 0.349 nan 8.150 nan 0.000 0.443 85 E N -0.273 119.948 120.200 0.035 0.000 2.077 85 E HA -0.162 3.929 4.350 -0.431 0.000 0.193 85 E C 1.734 178.327 176.600 -0.011 0.000 0.989 85 E CA 1.195 57.596 56.400 0.002 0.000 0.800 85 E CB -0.429 29.260 29.700 -0.018 0.000 0.746 85 E HN 0.361 nan 8.360 nan 0.000 0.452 86 L N 1.103 122.315 121.223 -0.019 0.000 2.191 86 L HA -0.109 3.972 4.340 -0.431 0.000 0.212 86 L C 2.182 179.043 176.870 -0.015 0.000 1.103 86 L CA 2.088 56.911 54.840 -0.029 0.000 0.769 86 L CB -0.472 41.560 42.059 -0.044 0.000 0.908 86 L HN 0.324 nan 8.230 nan 0.000 0.438 87 E N -0.837 119.366 120.200 0.005 0.000 2.076 87 E HA -0.231 3.861 4.350 -0.431 0.000 0.190 87 E C 2.380 178.971 176.600 -0.016 0.000 0.979 87 E CA 0.463 56.856 56.400 -0.011 0.000 0.807 87 E CB -0.109 29.591 29.700 -0.000 0.000 0.761 87 E HN 0.445 nan 8.360 nan 0.000 0.454 88 R N 0.502 120.999 120.500 -0.005 0.000 2.096 88 R HA -0.093 3.988 4.340 -0.431 0.000 0.235 88 R C 2.256 178.548 176.300 -0.013 0.000 1.127 88 R CA 1.059 57.155 56.100 -0.007 0.000 0.968 88 R CB -0.182 30.117 30.300 -0.001 0.000 0.861 88 R HN 0.255 nan 8.270 nan 0.000 0.440 89 L N -0.324 120.888 121.223 -0.017 0.000 2.551 89 L HA 0.066 4.147 4.340 -0.431 0.000 0.228 89 L C 1.325 178.180 176.870 -0.025 0.000 1.153 89 L CA 0.774 55.602 54.840 -0.020 0.000 0.851 89 L CB -0.017 42.028 42.059 -0.024 0.000 0.959 89 L HN 0.636 nan 8.230 nan 0.000 0.451 90 G N -0.936 107.845 108.800 -0.031 0.000 2.159 90 G HA2 -0.268 3.433 3.960 -0.431 0.000 0.256 90 G HA3 -0.268 3.433 3.960 -0.431 0.000 0.256 90 G C 0.690 175.555 174.900 -0.059 0.000 0.977 90 G CA 0.392 45.468 45.100 -0.041 0.000 0.652 90 G HN 0.154 nan 8.290 nan 0.000 0.531 91 V N -0.150 119.729 119.914 -0.057 0.000 2.374 91 V HA 0.282 4.143 4.120 -0.431 0.000 0.241 91 V C 1.510 177.544 176.094 -0.100 0.000 1.034 91 V CA 1.382 63.642 62.300 -0.067 0.000 1.037 91 V CB -0.209 31.585 31.823 -0.050 0.000 0.682 91 V HN 0.408 nan 8.190 nan 0.000 0.463 92 L N 1.551 122.726 121.223 -0.080 0.000 2.369 92 L HA 0.263 4.344 4.340 -0.431 0.000 0.279 92 L C 1.128 177.905 176.870 -0.155 0.000 1.108 92 L CA 0.368 55.154 54.840 -0.090 0.000 0.852 92 L CB 0.513 42.567 42.059 -0.008 0.000 1.169 92 L HN -0.009 nan 8.230 nan 0.000 0.452 93 K N 3.586 123.815 120.400 -0.284 0.000 2.211 93 K HA 0.170 4.232 4.320 -0.431 0.000 0.201 93 K C 0.103 176.578 176.600 -0.209 0.000 1.052 93 K CA 0.519 56.580 56.287 -0.377 0.000 0.973 93 K CB -0.203 31.694 32.500 -1.005 0.000 0.766 93 K HN 0.604 nan 8.250 nan 0.000 0.466 94 C N 0.559 119.765 119.300 -0.157 0.000 3.090 94 C HA 0.544 4.745 4.460 -0.431 0.000 0.347 94 C C -1.653 173.270 174.990 -0.112 0.000 1.147 94 C CA -1.107 57.858 59.018 -0.088 0.000 1.305 94 C CB 0.561 28.294 27.740 -0.012 0.000 1.692 94 C HN 0.397 nan 8.230 nan 0.000 0.506 95 L N 6.442 127.569 121.223 -0.161 0.000 2.319 95 L HA 0.711 4.792 4.340 -0.431 0.000 0.281 95 L C -0.840 175.868 176.870 -0.270 0.000 1.005 95 L CA -0.481 54.193 54.840 -0.276 0.000 0.828 95 L CB 0.906 42.708 42.059 -0.429 0.000 1.227 95 L HN 0.691 nan 8.230 nan 0.000 0.415 96 I N 4.258 124.683 120.570 -0.241 0.000 2.336 96 I HA 0.378 4.289 4.170 -0.431 0.000 0.292 96 I C 0.106 176.067 176.117 -0.259 0.000 0.991 96 I CA -0.116 61.059 61.300 -0.207 0.000 1.227 96 I CB 1.866 39.788 38.000 -0.130 0.000 1.366 96 I HN 0.503 nan 8.210 nan 0.000 0.466 97 T N 3.917 118.297 114.554 -0.290 0.000 2.906 97 T HA 0.308 4.400 4.350 -0.431 0.000 0.295 97 T C 0.220 174.757 174.700 -0.272 0.000 1.061 97 T CA -0.385 61.560 62.100 -0.258 0.000 1.000 97 T CB 1.761 70.497 68.868 -0.221 0.000 1.103 97 T HN 0.669 nan 8.240 nan 0.000 0.486 98 Q N 1.340 121.003 119.800 -0.228 0.000 2.384 98 Q HA 0.205 4.287 4.340 -0.431 0.000 0.207 98 Q C 0.031 175.997 176.000 -0.056 0.000 0.904 98 Q CA -0.164 55.417 55.803 -0.370 0.000 0.933 98 Q CB 0.292 28.860 28.738 -0.284 0.000 1.077 98 Q HN 0.469 nan 8.270 nan 0.000 0.522 99 N N 0.828 119.542 118.700 0.023 0.000 2.492 99 N HA -0.029 4.453 4.740 -0.431 0.000 0.260 99 N C 0.717 176.364 175.510 0.229 0.000 1.215 99 N CA 0.099 53.231 53.050 0.137 0.000 0.923 99 N CB 1.424 39.963 38.487 0.087 0.000 1.092 99 N HN -0.004 nan 8.380 nan 0.000 0.448 100 V N -2.142 117.912 119.914 0.233 0.000 3.647 100 V HA 0.093 3.954 4.120 -0.431 0.000 0.279 100 V C 0.380 176.558 176.094 0.141 0.000 1.314 100 V CA -0.153 62.276 62.300 0.215 0.000 1.125 100 V CB -1.000 30.937 31.823 0.190 0.000 0.907 100 V HN 0.580 nan 8.190 nan 0.000 0.434 101 D N 1.220 121.689 120.400 0.116 0.000 2.398 101 D HA 0.183 4.564 4.640 -0.431 0.000 0.247 101 D C 0.320 176.690 176.300 0.118 0.000 1.227 101 D CA 0.120 54.154 54.000 0.057 0.000 0.980 101 D CB 0.463 41.243 40.800 -0.034 0.000 1.106 101 D HN 0.335 nan 8.370 nan 0.000 0.493 102 D N -0.195 120.243 120.400 0.064 0.000 2.538 102 D HA 0.027 4.408 4.640 -0.431 0.000 0.231 102 D C 1.260 177.537 176.300 -0.038 0.000 1.229 102 D CA -0.262 53.775 54.000 0.061 0.000 0.828 102 D CB -0.450 40.369 40.800 0.031 0.000 1.035 102 D HN 0.399 nan 8.370 nan 0.000 0.495 103 L N -0.349 120.760 121.223 -0.190 0.000 2.201 103 L HA -0.087 3.994 4.340 -0.431 0.000 0.212 103 L C 2.104 178.716 176.870 -0.431 0.000 1.105 103 L CA 1.021 55.575 54.840 -0.478 0.000 0.775 103 L CB -0.569 40.904 42.059 -0.977 0.000 0.913 103 L HN 0.160 nan 8.230 nan 0.000 0.440 104 H N -0.320 118.661 119.070 -0.149 0.000 2.357 104 H HA -0.149 4.157 4.556 -0.417 0.000 0.301 104 H C 2.234 177.562 175.328 0.001 0.000 1.082 104 H CA 1.197 57.247 56.048 0.004 0.000 1.342 104 H CB 0.305 30.072 29.762 0.008 0.000 1.389 104 H HN 0.226 nan 8.280 nan 0.000 0.511 105 E N 0.480 120.760 120.200 0.134 0.000 2.051 105 E HA -0.106 3.985 4.350 -0.431 0.000 0.192 105 E C 2.088 178.707 176.600 0.031 0.000 0.991 105 E CA 0.819 57.266 56.400 0.078 0.000 0.799 105 E CB 0.021 29.763 29.700 0.069 0.000 0.748 105 E HN 0.287 nan 8.360 nan 0.000 0.449 106 R N -0.184 120.311 120.500 -0.008 0.000 2.237 106 R HA 0.048 4.129 4.340 -0.431 0.000 0.219 106 R C 1.830 178.125 176.300 -0.009 0.000 1.080 106 R CA 0.879 56.964 56.100 -0.025 0.000 0.995 106 R CB -0.064 30.202 30.300 -0.056 0.000 0.875 106 R HN 0.120 nan 8.270 nan 0.000 0.462 107 A N -0.445 122.383 122.820 0.013 0.000 2.169 107 A HA 0.189 4.250 4.320 -0.431 0.000 0.212 107 A C 1.403 179.025 177.584 0.064 0.000 1.153 107 A CA 0.996 53.067 52.037 0.056 0.000 0.756 107 A CB 0.217 19.298 19.000 0.135 0.000 0.813 107 A HN 0.425 nan 8.150 nan 0.000 0.471 108 G N -1.553 107.279 108.800 0.054 0.000 2.192 108 G HA2 -0.169 3.532 3.960 -0.431 0.000 0.193 108 G HA3 -0.169 3.532 3.960 -0.431 0.000 0.193 108 G C 0.298 175.227 174.900 0.048 0.000 0.999 108 G CA 0.122 45.248 45.100 0.044 0.000 0.659 108 G HN 0.524 nan 8.290 nan 0.000 0.503 109 S N 0.227 115.969 115.700 0.070 0.000 2.537 109 S HA 0.351 4.563 4.470 -0.431 0.000 0.286 109 S C 1.494 176.109 174.600 0.026 0.000 1.299 109 S CA 0.285 58.514 58.200 0.047 0.000 1.067 109 S CB 1.221 64.448 63.200 0.044 0.000 0.864 109 S HN 0.510 nan 8.310 nan 0.000 0.494 110 R N 2.422 122.926 120.500 0.008 0.000 2.142 110 R HA 0.151 4.232 4.340 -0.431 0.000 0.204 110 R C 0.611 176.910 176.300 -0.002 0.000 1.059 110 R CA 0.220 56.323 56.100 0.005 0.000 1.055 110 R CB 0.091 30.392 30.300 0.002 0.000 0.976 110 R HN 0.564 nan 8.270 nan 0.000 0.483 111 N N 1.412 120.100 118.700 -0.021 0.000 2.678 111 N HA 0.192 4.673 4.740 -0.431 0.000 0.231 111 N C -1.542 173.935 175.510 -0.056 0.000 1.038 111 N CA -0.157 52.877 53.050 -0.027 0.000 0.932 111 N CB 0.887 39.355 38.487 -0.031 0.000 1.176 111 N HN -0.158 nan 8.380 nan 0.000 0.511 112 V N 4.761 124.652 119.914 -0.038 0.000 2.531 112 V HA 0.449 4.310 4.120 -0.431 0.000 0.301 112 V C -0.030 176.039 176.094 -0.042 0.000 1.034 112 V CA -0.689 61.561 62.300 -0.083 0.000 0.865 112 V CB 1.842 33.632 31.823 -0.055 0.000 0.995 112 V HN 0.485 nan 8.190 nan 0.000 0.424 113 I N 3.842 124.348 120.570 -0.107 0.000 2.339 113 I HA 0.392 4.304 4.170 -0.431 0.000 0.290 113 I C -0.589 175.452 176.117 -0.127 0.000 0.994 113 I CA -0.552 60.715 61.300 -0.055 0.000 1.191 113 I CB 1.240 39.208 38.000 -0.052 0.000 1.343 113 I HN 0.641 nan 8.210 nan 0.000 0.458 114 H N 6.541 125.587 119.070 -0.039 0.000 2.818 114 H HA 0.271 4.562 4.556 -0.441 0.000 0.269 114 H C 0.921 176.222 175.328 -0.045 0.000 1.277 114 H CA -0.222 55.803 56.048 -0.039 0.000 1.290 114 H CB 0.822 30.575 29.762 -0.014 0.000 1.479 114 H HN 0.567 nan 8.280 nan 0.000 0.507 115 L N 1.265 122.455 121.223 -0.055 0.000 2.079 115 L HA -0.197 3.885 4.340 -0.431 0.000 0.210 115 L C 0.897 177.853 176.870 0.143 0.000 1.081 115 L CA 1.520 56.337 54.840 -0.039 0.000 0.752 115 L CB -0.191 41.739 42.059 -0.216 0.000 0.896 115 L HN 0.743 nan 8.230 nan 0.000 0.433 116 H N -1.031 118.069 119.070 0.051 0.000 2.487 116 H HA 0.348 4.641 4.556 -0.437 0.000 0.290 116 H C 1.033 176.366 175.328 0.009 0.000 1.081 116 H CA -0.141 55.923 56.048 0.027 0.000 1.116 116 H CB 0.366 30.152 29.762 0.039 0.000 1.560 116 H HN 0.390 nan 8.280 nan 0.000 0.548 117 G N 0.899 109.776 108.800 0.128 0.000 2.615 117 G HA2 -0.194 3.507 3.960 -0.431 0.000 0.218 117 G HA3 -0.194 3.507 3.960 -0.431 0.000 0.218 117 G C -0.627 174.274 174.900 0.002 0.000 1.339 117 G CA -0.240 44.868 45.100 0.014 0.000 0.884 117 G HN 0.434 nan 8.290 nan 0.000 0.559 118 S N -1.862 113.784 115.700 -0.091 0.000 2.537 118 S HA 0.582 4.794 4.470 -0.431 0.000 0.271 118 S C 0.899 175.467 174.600 -0.054 0.000 1.148 118 S CA 0.151 58.281 58.200 -0.116 0.000 0.868 118 S CB 1.397 64.410 63.200 -0.312 0.000 1.115 118 S HN 1.162 nan 8.310 nan 0.000 0.461 119 L N 3.080 124.318 121.223 0.024 0.000 2.465 119 L HA 0.122 4.203 4.340 -0.431 0.000 0.224 119 L C 2.358 179.349 176.870 0.201 0.000 1.145 119 L CA 0.347 55.233 54.840 0.077 0.000 0.834 119 L CB -0.202 41.873 42.059 0.028 0.000 0.944 119 L HN 0.566 nan 8.230 nan 0.000 0.451 120 R N -0.296 120.295 120.500 0.151 0.000 2.236 120 R HA 0.104 4.185 4.340 -0.431 0.000 0.208 120 R C 0.195 176.495 176.300 -0.000 0.000 1.036 120 R CA 0.319 56.485 56.100 0.110 0.000 1.001 120 R CB -0.176 30.106 30.300 -0.029 0.000 0.896 120 R HN 0.117 nan 8.270 nan 0.000 0.464 121 V N 1.866 121.744 119.914 -0.060 0.000 2.532 121 V HA 0.323 4.184 4.120 -0.431 0.000 0.295 121 V C 0.117 176.094 176.094 -0.195 0.000 1.041 121 V CA -0.932 61.279 62.300 -0.148 0.000 0.926 121 V CB 1.880 33.608 31.823 -0.159 0.000 0.992 121 V HN -0.034 nan 8.190 nan 0.000 0.457 122 V N 3.101 122.805 119.914 -0.349 0.000 2.709 122 V HA 0.880 4.741 4.120 -0.431 0.000 0.308 122 V C -0.634 175.212 176.094 -0.413 0.000 1.062 122 V CA -0.867 61.233 62.300 -0.333 0.000 0.901 122 V CB 1.791 33.419 31.823 -0.326 0.000 1.003 122 V HN 1.054 nan 8.190 nan 0.000 0.425 123 R N 2.569 122.937 120.500 -0.220 0.000 2.836 123 R HA 0.777 4.858 4.340 -0.431 0.000 0.269 123 R C -0.879 175.408 176.300 -0.022 0.000 1.010 123 R CA -0.558 55.465 56.100 -0.129 0.000 0.930 123 R CB 1.411 31.629 30.300 -0.137 0.000 1.218 123 R HN 0.792 nan 8.270 nan 0.000 0.473 124 C N 1.883 121.206 119.300 0.039 0.000 2.601 124 C HA 0.206 4.407 4.460 -0.431 0.000 0.409 124 C C 2.053 177.073 174.990 0.051 0.000 1.293 124 C CA 0.400 59.468 59.018 0.084 0.000 2.101 124 C CB 0.591 28.390 27.740 0.099 0.000 2.639 124 C HN 0.959 nan 8.230 nan 0.000 0.592 125 T N 1.161 115.772 114.554 0.096 0.000 3.085 125 T HA -0.030 4.061 4.350 -0.431 0.000 0.263 125 T C 1.224 175.969 174.700 0.076 0.000 1.127 125 T CA 1.325 63.479 62.100 0.091 0.000 1.103 125 T CB -0.164 68.821 68.868 0.196 0.000 0.921 125 T HN 0.874 nan 8.240 nan 0.000 0.510 126 S N 0.906 116.650 115.700 0.074 0.000 3.142 126 S HA 0.198 4.410 4.470 -0.431 0.000 0.223 126 S C 1.356 175.983 174.600 0.044 0.000 0.939 126 S CA 0.108 58.343 58.200 0.059 0.000 0.826 126 S CB -0.649 62.590 63.200 0.065 0.000 0.823 126 S HN 0.821 nan 8.310 nan 0.000 0.612 127 C N 3.102 122.431 119.300 0.049 0.000 2.595 127 C HA 0.632 4.833 4.460 -0.431 0.000 0.384 127 C C 0.092 175.104 174.990 0.037 0.000 1.289 127 C CA -0.970 58.073 59.018 0.041 0.000 2.372 127 C CB -0.978 26.789 27.740 0.045 0.000 2.593 127 C HN 0.498 nan 8.230 nan 0.000 0.639 128 N N 3.069 121.787 118.700 0.029 0.000 2.819 128 N HA 0.256 4.737 4.740 -0.431 0.000 0.284 128 N C -0.784 174.748 175.510 0.036 0.000 1.196 128 N CA 0.630 53.694 53.050 0.023 0.000 1.114 128 N CB -0.468 38.029 38.487 0.016 0.000 1.437 128 N HN 0.790 nan 8.380 nan 0.000 0.518 129 N N 0.227 118.957 118.700 0.051 0.000 2.336 129 N HA 0.497 4.978 4.740 -0.431 0.000 0.290 129 N C -1.676 173.898 175.510 0.107 0.000 1.058 129 N CA -0.553 52.550 53.050 0.089 0.000 0.865 129 N CB 1.185 39.740 38.487 0.113 0.000 1.581 129 N HN 0.219 nan 8.380 nan 0.000 0.480 130 S N 1.398 117.176 115.700 0.129 0.000 2.579 130 S HA 0.889 5.100 4.470 -0.431 0.000 0.272 130 S C -1.161 173.559 174.600 0.200 0.000 1.141 130 S CA -0.805 57.434 58.200 0.064 0.000 0.843 130 S CB 1.003 64.179 63.200 -0.040 0.000 1.122 130 S HN 0.596 nan 8.310 nan 0.000 0.468 131 F N -1.467 118.483 119.950 -0.001 0.000 2.773 131 F HA 0.763 5.035 4.527 -0.425 0.000 0.314 131 F C -1.149 174.650 175.800 -0.002 0.000 1.160 131 F CA -1.105 56.893 58.000 -0.004 0.000 0.920 131 F CB 0.681 39.681 39.000 0.000 0.000 1.323 131 F HN 0.615 nan 8.300 nan 0.000 0.457 132 E N 1.264 121.561 120.200 0.161 0.000 2.222 132 E HA 0.622 4.713 4.350 -0.431 0.000 0.272 132 E C -1.013 175.665 176.600 0.131 0.000 0.982 132 E CA -1.323 55.101 56.400 0.040 0.000 0.842 132 E CB 2.780 32.481 29.700 0.001 0.000 1.144 132 E HN 0.638 nan 8.360 nan 0.000 0.397 133 V N -0.887 119.050 119.914 0.038 0.000 2.815 133 V HA 0.351 4.212 4.120 -0.431 0.000 0.314 133 V C 0.432 176.447 176.094 -0.132 0.000 1.064 133 V CA -0.685 61.650 62.300 0.057 0.000 0.952 133 V CB 1.929 33.835 31.823 0.139 0.000 1.020 133 V HN 0.599 nan 8.190 nan 0.000 0.439 134 E N 1.655 121.787 120.200 -0.114 0.000 2.276 134 E HA 0.169 4.261 4.350 -0.431 0.000 0.193 134 E C 0.800 177.230 176.600 -0.284 0.000 0.983 134 E CA 1.132 57.396 56.400 -0.226 0.000 0.861 134 E CB 0.647 30.284 29.700 -0.106 0.000 0.817 134 E HN 0.972 nan 8.360 nan 0.000 0.485 135 S N -0.880 114.790 115.700 -0.050 0.000 2.638 135 S HA 0.734 4.946 4.470 -0.431 0.000 0.274 135 S C -0.423 174.393 174.600 0.361 0.000 1.157 135 S CA -0.733 57.574 58.200 0.178 0.000 0.826 135 S CB 2.008 65.280 63.200 0.120 0.000 1.139 135 S HN 0.088 nan 8.310 nan 0.000 0.474 136 A N 2.123 125.188 122.820 0.408 0.000 2.425 136 A HA 0.664 4.725 4.320 -0.431 0.000 0.249 136 A C -1.853 175.834 177.584 0.171 0.000 1.084 136 A CA -1.044 51.157 52.037 0.273 0.000 0.781 136 A CB -0.864 18.216 19.000 0.134 0.000 1.019 136 A HN 0.740 nan 8.150 nan 0.000 0.490 137 P HA 0.300 nan 4.420 nan 0.000 0.276 137 P C -0.996 176.328 177.300 0.041 0.000 1.252 137 P CA -0.469 62.654 63.100 0.039 0.000 0.802 137 P CB 0.708 32.353 31.700 -0.091 0.000 1.035 138 K N 1.601 122.009 120.400 0.013 0.000 2.211 138 K HA 0.460 4.521 4.320 -0.431 0.000 0.275 138 K C -0.140 176.463 176.600 0.005 0.000 1.024 138 K CA -0.601 55.703 56.287 0.029 0.000 0.887 138 K CB 0.832 33.347 32.500 0.026 0.000 1.084 138 K HN 0.412 nan 8.250 nan 0.000 0.463 139 I N 5.381 125.980 120.570 0.047 0.000 2.436 139 I HA 0.290 4.202 4.170 -0.431 0.000 0.289 139 I C -1.736 174.421 176.117 0.067 0.000 1.010 139 I CA -2.501 58.829 61.300 0.050 0.000 1.098 139 I CB 1.308 39.387 38.000 0.132 0.000 1.266 139 I HN 0.355 nan 8.210 nan 0.000 0.434 140 P HA 0.410 nan 4.420 nan 0.000 0.277 140 P C -2.708 174.591 177.300 -0.002 0.000 1.276 140 P CA -1.013 62.099 63.100 0.019 0.000 0.788 140 P CB -0.119 31.596 31.700 0.024 0.000 1.114 141 P HA 0.255 nan 4.420 nan 0.000 0.276 141 P C -0.170 177.087 177.300 -0.071 0.000 1.261 141 P CA -0.422 62.662 63.100 -0.027 0.000 0.800 141 P CB 0.715 32.402 31.700 -0.023 0.000 1.066 142 L N 1.373 122.563 121.223 -0.056 0.000 2.453 142 L HA 0.182 4.263 4.340 -0.431 0.000 0.272 142 L C -1.945 174.826 176.870 -0.164 0.000 1.182 142 L CA -1.712 53.066 54.840 -0.104 0.000 0.858 142 L CB -0.297 41.768 42.059 0.009 0.000 1.120 142 L HN 0.212 nan 8.230 nan 0.000 0.474 143 P HA 0.138 nan 4.420 nan 0.000 0.271 143 P C -1.149 176.138 177.300 -0.021 0.000 1.226 143 P CA -0.053 62.889 63.100 -0.263 0.000 0.765 143 P CB 0.729 32.081 31.700 -0.580 0.000 0.835 144 K N 2.013 122.428 120.400 0.025 0.000 2.267 144 K HA 0.466 4.527 4.320 -0.431 0.000 0.246 144 K C -0.719 175.946 176.600 0.107 0.000 0.954 144 K CA -0.630 55.704 56.287 0.078 0.000 0.824 144 K CB 1.191 33.722 32.500 0.050 0.000 1.167 144 K HN 0.381 nan 8.250 nan 0.000 0.431 145 C N 3.572 122.946 119.300 0.124 0.000 2.499 145 C HA 0.161 4.362 4.460 -0.431 0.000 0.386 145 C C 1.325 176.362 174.990 0.079 0.000 1.293 145 C CA -0.335 58.763 59.018 0.133 0.000 1.884 145 C CB -0.594 27.228 27.740 0.136 0.000 2.509 145 C HN 0.993 nan 8.230 nan 0.000 0.566 146 D N 4.579 125.011 120.400 0.053 0.000 2.194 146 D HA -0.117 4.265 4.640 -0.431 0.000 0.204 146 D C 1.446 177.754 176.300 0.014 0.000 0.964 146 D CA 0.928 54.935 54.000 0.012 0.000 0.846 146 D CB -0.115 40.665 40.800 -0.033 0.000 0.962 146 D HN 0.561 nan 8.370 nan 0.000 0.490 147 K N 0.642 121.058 120.400 0.026 0.000 1.991 147 K HA -0.084 3.978 4.320 -0.431 0.000 0.212 147 K C 1.894 178.511 176.600 0.028 0.000 1.049 147 K CA 1.401 57.703 56.287 0.025 0.000 0.932 147 K CB -0.536 31.989 32.500 0.041 0.000 0.717 147 K HN 0.509 nan 8.250 nan 0.000 0.441 148 C N -3.042 116.283 119.300 0.041 0.000 3.925 148 C HA 0.811 5.013 4.460 -0.431 0.000 0.259 148 C C 0.832 175.847 174.990 0.043 0.000 3.437 148 C CA -0.401 58.640 59.018 0.039 0.000 1.834 148 C CB 0.661 28.427 27.740 0.043 0.000 3.946 148 C HN 0.344 nan 8.230 nan 0.000 0.494 149 G N 1.022 109.849 108.800 0.046 0.000 3.749 149 G HA2 0.616 4.317 3.960 -0.431 0.000 0.339 149 G HA3 0.616 4.317 3.960 -0.431 0.000 0.339 149 G C -0.749 174.188 174.900 0.060 0.000 1.513 149 G CA 0.080 45.208 45.100 0.048 0.000 1.035 149 G HN 0.902 nan 8.290 nan 0.000 0.480 150 S N -0.262 115.485 115.700 0.078 0.000 2.636 150 S HA 0.561 4.773 4.470 -0.431 0.000 0.268 150 S C -1.094 173.586 174.600 0.134 0.000 1.159 150 S CA -0.683 57.577 58.200 0.101 0.000 0.815 150 S CB 1.185 64.448 63.200 0.105 0.000 1.130 150 S HN 0.301 nan 8.310 nan 0.000 0.471 151 L N 1.441 122.772 121.223 0.180 0.000 2.418 151 L HA 0.522 4.603 4.340 -0.431 0.000 0.265 151 L C -0.225 176.839 176.870 0.323 0.000 1.143 151 L CA 0.079 55.072 54.840 0.256 0.000 0.809 151 L CB 0.039 42.292 42.059 0.323 0.000 1.124 151 L HN 0.519 nan 8.230 nan 0.000 0.456 152 L N 2.197 123.647 121.223 0.380 0.000 2.375 152 L HA 0.674 4.755 4.340 -0.431 0.000 0.268 152 L C 0.005 177.253 176.870 0.631 0.000 1.058 152 L CA -0.702 54.370 54.840 0.386 0.000 0.803 152 L CB 1.233 43.484 42.059 0.320 0.000 1.212 152 L HN 0.703 nan 8.230 nan 0.000 0.451 153 R N 0.652 121.312 120.500 0.266 0.000 2.808 153 R HA 0.643 4.724 4.340 -0.431 0.000 0.272 153 R C -2.970 173.080 176.300 -0.417 0.000 0.995 153 R CA -2.129 53.828 56.100 -0.238 0.000 0.917 153 R CB 0.913 30.788 30.300 -0.708 0.000 1.217 153 R HN 0.147 nan 8.270 nan 0.000 0.471 154 P HA 0.074 nan 4.420 nan 0.000 0.268 154 P C 0.134 177.051 177.300 -0.638 0.000 1.205 154 P CA 0.001 62.672 63.100 -0.715 0.000 0.771 154 P CB 0.730 31.801 31.700 -1.049 0.000 0.858 155 G N 2.165 110.720 108.800 -0.407 0.000 3.471 155 G HA2 0.338 4.039 3.960 -0.431 0.000 0.254 155 G HA3 0.338 4.039 3.960 -0.431 0.000 0.254 155 G C 0.117 174.808 174.900 -0.348 0.000 1.199 155 G CA -0.153 44.730 45.100 -0.360 0.000 1.683 155 G HN 0.458 nan 8.290 nan 0.000 0.625 156 V N -2.799 116.810 119.914 -0.507 0.000 2.994 156 V HA 0.746 4.607 4.120 -0.431 0.000 0.318 156 V C -0.133 175.629 176.094 -0.553 0.000 1.085 156 V CA -1.212 60.859 62.300 -0.382 0.000 0.998 156 V CB 2.018 33.701 31.823 -0.234 0.000 1.063 156 V HN -0.099 nan 8.190 nan 0.000 0.447 157 V N 2.360 122.092 119.914 -0.303 0.000 2.407 157 V HA 0.358 4.219 4.120 -0.431 0.000 0.278 157 V C -0.355 175.634 176.094 -0.175 0.000 1.037 157 V CA -0.342 61.794 62.300 -0.274 0.000 0.900 157 V CB 0.947 32.695 31.823 -0.125 0.000 0.983 157 V HN 0.849 nan 8.190 nan 0.000 0.459 158 W N 1.854 123.095 121.300 -0.099 0.000 2.436 158 W HA 0.678 5.071 4.660 -0.446 0.000 0.347 158 W C 0.511 176.969 176.519 -0.102 0.000 1.136 158 W CA -1.501 55.796 57.345 -0.080 0.000 1.286 158 W CB 1.336 30.751 29.460 -0.074 0.000 1.253 158 W HN 0.635 nan 8.180 nan 0.000 0.617 159 A N 1.266 124.173 122.820 0.145 0.000 2.567 159 A HA 0.422 4.484 4.320 -0.431 0.000 0.240 159 A C 1.179 178.779 177.584 0.025 0.000 1.053 159 A CA 1.560 53.607 52.037 0.017 0.000 0.755 159 A CB -0.534 18.438 19.000 -0.046 0.000 0.978 159 A HN 1.550 nan 8.150 nan 0.000 0.507 160 G N 1.715 110.517 108.800 0.003 0.000 2.258 160 G HA2 -0.196 3.505 3.960 -0.431 0.000 0.233 160 G HA3 -0.196 3.505 3.960 -0.431 0.000 0.233 160 G C 0.128 175.038 174.900 0.016 0.000 1.006 160 G CA 0.389 45.493 45.100 0.007 0.000 0.620 160 G HN 0.861 nan 8.290 nan 0.000 0.511 161 E N 0.537 120.753 120.200 0.027 0.000 2.345 161 E HA 0.616 4.708 4.350 -0.431 0.000 0.259 161 E C 0.383 176.975 176.600 -0.012 0.000 1.117 161 E CA -0.402 56.005 56.400 0.011 0.000 0.913 161 E CB 0.702 30.405 29.700 0.006 0.000 1.057 161 E HN 0.364 nan 8.360 nan 0.000 0.432 162 M N 1.856 121.447 119.600 -0.016 0.000 2.264 162 M HA 0.204 4.425 4.480 -0.431 0.000 0.352 162 M C -0.641 175.648 176.300 -0.018 0.000 1.173 162 M CA -0.924 54.368 55.300 -0.013 0.000 1.075 162 M CB 0.702 33.298 32.600 -0.007 0.000 1.621 162 M HN 0.193 nan 8.290 nan 0.000 0.457 163 L N 4.149 125.372 121.223 -0.001 0.000 2.452 163 L HA 0.262 4.343 4.340 -0.431 0.000 0.267 163 L C -1.961 174.911 176.870 0.003 0.000 1.188 163 L CA -1.064 53.784 54.840 0.013 0.000 0.821 163 L CB -0.445 41.644 42.059 0.050 0.000 1.102 163 L HN 0.410 nan 8.230 nan 0.000 0.470 164 P HA 0.084 nan 4.420 nan 0.000 0.267 164 P C -2.007 175.295 177.300 0.003 0.000 1.205 164 P CA -0.842 62.255 63.100 -0.005 0.000 0.765 164 P CB 0.283 31.978 31.700 -0.009 0.000 0.828 165 P HA -0.261 nan 4.420 nan 0.000 0.216 165 P C 1.195 178.497 177.300 0.004 0.000 1.154 165 P CA 1.576 64.678 63.100 0.003 0.000 0.865 165 P CB -0.183 31.517 31.700 0.001 0.000 0.789 166 D N -0.769 119.633 120.400 0.003 0.000 2.178 166 D HA -0.107 4.274 4.640 -0.431 0.000 0.202 166 D C 1.691 177.995 176.300 0.007 0.000 0.974 166 D CA 1.181 55.183 54.000 0.004 0.000 0.841 166 D CB -0.689 40.113 40.800 0.003 0.000 0.953 166 D HN 0.043 nan 8.370 nan 0.000 0.478 167 V N 1.036 120.955 119.914 0.009 0.000 2.270 167 V HA -0.214 3.647 4.120 -0.431 0.000 0.245 167 V C 2.680 178.781 176.094 0.012 0.000 1.043 167 V CA 1.313 63.621 62.300 0.013 0.000 1.014 167 V CB -0.649 31.186 31.823 0.021 0.000 0.645 167 V HN 0.177 nan 8.190 nan 0.000 0.447 168 L N 0.303 121.535 121.223 0.015 0.000 2.093 168 L HA -0.128 3.953 4.340 -0.431 0.000 0.208 168 L C 2.095 178.970 176.870 0.008 0.000 1.085 168 L CA 1.949 56.798 54.840 0.014 0.000 0.755 168 L CB -0.912 41.159 42.059 0.020 0.000 0.904 168 L HN 0.307 nan 8.230 nan 0.000 0.435 169 D N -0.476 119.927 120.400 0.006 0.000 2.117 169 D HA -0.178 4.203 4.640 -0.431 0.000 0.197 169 D C 2.298 178.599 176.300 0.002 0.000 0.987 169 D CA 1.170 55.172 54.000 0.003 0.000 0.829 169 D CB -0.081 40.720 40.800 0.002 0.000 0.961 169 D HN 0.370 nan 8.370 nan 0.000 0.460 170 R N 0.638 121.140 120.500 0.004 0.000 2.073 170 R HA -0.055 4.027 4.340 -0.431 0.000 0.234 170 R C 2.347 178.650 176.300 0.005 0.000 1.134 170 R CA 1.252 57.355 56.100 0.005 0.000 0.952 170 R CB -0.280 30.024 30.300 0.008 0.000 0.850 170 R HN 0.095 nan 8.270 nan 0.000 0.433 171 A N 0.983 123.804 122.820 0.001 0.000 1.902 171 A HA -0.178 3.883 4.320 -0.431 0.000 0.217 171 A C 2.179 179.764 177.584 0.002 0.000 1.181 171 A CA 1.430 53.465 52.037 -0.003 0.000 0.623 171 A CB -0.422 18.570 19.000 -0.013 0.000 0.818 171 A HN 0.205 nan 8.150 nan 0.000 0.443 172 M N -1.324 118.276 119.600 0.001 0.000 2.159 172 M HA -0.125 4.096 4.480 -0.431 0.000 0.263 172 M C 2.316 178.611 176.300 -0.008 0.000 1.063 172 M CA 1.082 56.382 55.300 -0.001 0.000 1.110 172 M CB -0.312 32.288 32.600 -0.000 0.000 1.374 172 M HN 0.237 nan 8.290 nan 0.000 0.411 173 R N 0.471 120.965 120.500 -0.010 0.000 2.096 173 R HA -0.082 3.999 4.340 -0.431 0.000 0.235 173 R C 1.944 178.223 176.300 -0.035 0.000 1.127 173 R CA 1.124 57.208 56.100 -0.026 0.000 0.968 173 R CB -0.739 29.549 30.300 -0.021 0.000 0.861 173 R HN 0.440 nan 8.270 nan 0.000 0.440 174 E N 0.436 120.639 120.200 0.005 0.000 2.031 174 E HA -0.121 3.970 4.350 -0.431 0.000 0.193 174 E C 2.066 178.696 176.600 0.050 0.000 0.994 174 E CA 1.648 58.082 56.400 0.057 0.000 0.800 174 E CB -0.379 29.380 29.700 0.097 0.000 0.752 174 E HN 0.282 nan 8.360 nan 0.000 0.447 175 V N -0.617 119.317 119.914 0.033 0.000 2.759 175 V HA -0.124 3.737 4.120 -0.431 0.000 0.256 175 V C 1.733 177.828 176.094 0.002 0.000 1.080 175 V CA 1.498 63.818 62.300 0.032 0.000 1.101 175 V CB -0.660 31.177 31.823 0.023 0.000 0.698 175 V HN 0.087 nan 8.190 nan 0.000 0.477 176 E N 1.361 121.545 120.200 -0.028 0.000 2.347 176 E HA -0.095 3.997 4.350 -0.431 0.000 0.196 176 E C 2.180 178.726 176.600 -0.089 0.000 1.008 176 E CA 1.076 57.449 56.400 -0.046 0.000 0.852 176 E CB -0.046 29.627 29.700 -0.045 0.000 0.783 176 E HN 0.830 nan 8.360 nan 0.000 0.505 177 R N -0.005 120.398 120.500 -0.162 0.000 2.365 177 R HA 0.377 4.459 4.340 -0.431 0.000 0.223 177 R C 0.558 176.709 176.300 -0.249 0.000 0.899 177 R CA -0.038 55.877 56.100 -0.308 0.000 1.059 177 R CB 0.436 30.370 30.300 -0.609 0.000 1.086 177 R HN -0.121 nan 8.270 nan 0.000 0.522 178 A N 2.372 125.180 122.820 -0.019 0.000 2.354 178 A HA 0.182 4.244 4.320 -0.431 0.000 0.269 178 A C 0.078 177.726 177.584 0.108 0.000 1.109 178 A CA -0.440 51.709 52.037 0.187 0.000 0.800 178 A CB 0.538 19.672 19.000 0.224 0.000 1.045 178 A HN 0.437 nan 8.150 nan 0.000 0.489 179 D N 0.481 120.959 120.400 0.129 0.000 2.417 179 D HA 0.163 4.544 4.640 -0.431 0.000 0.207 179 D C -0.109 176.239 176.300 0.079 0.000 1.075 179 D CA 0.307 54.357 54.000 0.084 0.000 0.851 179 D CB 0.143 40.990 40.800 0.078 0.000 0.976 179 D HN 0.173 nan 8.370 nan 0.000 0.505 180 V N 1.040 121.007 119.914 0.087 0.000 2.851 180 V HA 0.432 4.293 4.120 -0.431 0.000 0.307 180 V C -1.089 175.047 176.094 0.070 0.000 1.129 180 V CA -0.987 61.356 62.300 0.072 0.000 0.932 180 V CB 2.845 34.699 31.823 0.051 0.000 1.024 180 V HN 0.159 nan 8.190 nan 0.000 0.426 181 I N 4.647 125.257 120.570 0.067 0.000 2.534 181 I HA 0.577 4.489 4.170 -0.431 0.000 0.288 181 I C -1.187 174.970 176.117 0.067 0.000 1.077 181 I CA -0.647 60.690 61.300 0.061 0.000 1.051 181 I CB 1.608 39.641 38.000 0.055 0.000 1.234 181 I HN 0.592 nan 8.210 nan 0.000 0.425 182 I N 7.892 128.509 120.570 0.077 0.000 2.315 182 I HA 0.273 4.184 4.170 -0.431 0.000 0.291 182 I C -0.593 175.587 176.117 0.104 0.000 1.006 182 I CA -0.653 60.710 61.300 0.105 0.000 1.265 182 I CB 1.516 39.617 38.000 0.169 0.000 1.387 182 I HN 0.238 nan 8.210 nan 0.000 0.475 183 V N 6.763 126.731 119.914 0.091 0.000 2.293 183 V HA 0.585 4.446 4.120 -0.431 0.000 0.275 183 V C 0.255 176.402 176.094 0.088 0.000 1.021 183 V CA -0.425 61.916 62.300 0.069 0.000 0.815 183 V CB 1.021 32.877 31.823 0.055 0.000 1.025 183 V HN 0.805 nan 8.190 nan 0.000 0.448 184 A N 3.177 126.059 122.820 0.104 0.000 2.342 184 A HA 0.778 4.839 4.320 -0.431 0.000 0.323 184 A C 0.970 178.603 177.584 0.082 0.000 1.125 184 A CA -0.021 52.092 52.037 0.127 0.000 0.785 184 A CB 1.297 20.459 19.000 0.270 0.000 1.221 184 A HN 1.906 nan 8.150 nan 0.000 0.463 185 G N 0.951 109.792 108.800 0.068 0.000 2.249 185 G HA2 -0.063 3.639 3.960 -0.431 0.000 0.273 185 G HA3 -0.063 3.639 3.960 -0.431 0.000 0.273 185 G C 0.283 175.217 174.900 0.056 0.000 1.036 185 G CA 0.954 46.084 45.100 0.050 0.000 0.824 185 G HN 1.682 nan 8.290 nan 0.000 0.504 186 T N -1.269 113.321 114.554 0.059 0.000 2.893 186 T HA 0.619 4.710 4.350 -0.431 0.000 0.293 186 T C 1.506 176.250 174.700 0.072 0.000 1.027 186 T CA 0.695 62.837 62.100 0.070 0.000 0.988 186 T CB 1.280 70.182 68.868 0.058 0.000 1.043 186 T HN 0.904 nan 8.240 nan 0.000 0.461 187 S N 2.978 118.731 115.700 0.088 0.000 2.561 187 S HA 0.268 4.480 4.470 -0.431 0.000 0.225 187 S C 1.574 176.218 174.600 0.075 0.000 0.977 187 S CA 0.467 58.718 58.200 0.085 0.000 0.926 187 S CB -0.601 62.662 63.200 0.105 0.000 0.769 187 S HN 1.946 nan 8.310 nan 0.000 0.533 188 A N -0.045 122.818 122.820 0.072 0.000 2.745 188 A HA -0.141 3.920 4.320 -0.431 0.000 0.296 188 A C 1.162 178.783 177.584 0.062 0.000 1.500 188 A CA 0.986 53.061 52.037 0.062 0.000 0.766 188 A CB -2.507 16.525 19.000 0.052 0.000 1.030 188 A HN 1.557 nan 8.150 nan 0.000 0.489 189 V N -4.692 115.265 119.914 0.073 0.000 3.359 189 V HA 0.398 4.259 4.120 -0.431 0.000 0.245 189 V C 0.989 177.122 176.094 0.065 0.000 1.247 189 V CA 0.609 62.949 62.300 0.066 0.000 1.145 189 V CB 0.165 32.032 31.823 0.073 0.000 0.906 189 V HN 0.674 nan 8.190 nan 0.000 0.464 190 V N 3.675 123.637 119.914 0.081 0.000 2.508 190 V HA 0.356 4.217 4.120 -0.431 0.000 0.281 190 V C 0.041 176.185 176.094 0.082 0.000 1.041 190 V CA 0.053 62.400 62.300 0.078 0.000 1.016 190 V CB 0.837 32.720 31.823 0.101 0.000 0.984 190 V HN 0.503 nan 8.190 nan 0.000 0.478 191 Q N 6.385 126.220 119.800 0.058 0.000 2.215 191 Q HA 0.401 4.482 4.340 -0.431 0.000 0.256 191 Q C -1.494 174.546 176.000 0.066 0.000 0.972 191 Q CA -1.752 54.086 55.803 0.058 0.000 0.889 191 Q CB 1.270 30.029 28.738 0.036 0.000 1.281 191 Q HN 0.515 nan 8.270 nan 0.000 0.456 192 P HA 0.088 nan 4.420 nan 0.000 0.249 192 P C 0.619 177.958 177.300 0.065 0.000 1.229 192 P CA 0.443 63.579 63.100 0.059 0.000 0.788 192 P CB 0.344 32.072 31.700 0.046 0.000 1.072 193 A N 1.734 124.613 122.820 0.099 0.000 1.892 193 A HA -0.138 3.923 4.320 -0.431 0.000 0.218 193 A C 2.443 180.052 177.584 0.043 0.000 1.188 193 A CA 2.150 54.225 52.037 0.062 0.000 0.631 193 A CB -1.444 17.597 19.000 0.068 0.000 0.822 193 A HN 0.268 nan 8.150 nan 0.000 0.447 194 A N 0.039 122.892 122.820 0.056 0.000 2.070 194 A HA -0.049 4.012 4.320 -0.431 0.000 0.220 194 A C 2.358 179.963 177.584 0.035 0.000 1.159 194 A CA 2.140 54.204 52.037 0.045 0.000 0.656 194 A CB -0.785 18.246 19.000 0.051 0.000 0.800 194 A HN 1.072 nan 8.150 nan 0.000 0.453 195 S N -0.539 115.180 115.700 0.033 0.000 2.496 195 S HA 0.074 4.285 4.470 -0.431 0.000 0.224 195 S C 1.738 176.351 174.600 0.022 0.000 0.996 195 S CA 0.704 58.919 58.200 0.026 0.000 0.927 195 S CB -0.581 62.633 63.200 0.024 0.000 0.774 195 S HN 0.460 nan 8.310 nan 0.000 0.524 196 L N 1.352 122.587 121.223 0.020 0.000 2.042 196 L HA -0.010 4.072 4.340 -0.431 0.000 0.210 196 L C -0.675 176.206 176.870 0.019 0.000 1.076 196 L CA 1.329 56.178 54.840 0.015 0.000 0.749 196 L CB -1.740 40.323 42.059 0.006 0.000 0.893 196 L HN 0.277 nan 8.230 nan 0.000 0.432 197 P HA -0.133 nan 4.420 nan 0.000 0.220 197 P C 1.814 179.131 177.300 0.028 0.000 1.148 197 P CA 1.129 64.246 63.100 0.028 0.000 0.803 197 P CB 0.066 31.785 31.700 0.032 0.000 0.782 198 L N -1.495 119.743 121.223 0.024 0.000 2.141 198 L HA -0.130 3.951 4.340 -0.431 0.000 0.209 198 L C 2.312 179.193 176.870 0.019 0.000 1.094 198 L CA 1.219 56.072 54.840 0.022 0.000 0.763 198 L CB -0.847 41.224 42.059 0.019 0.000 0.908 198 L HN -0.035 nan 8.230 nan 0.000 0.437 199 I N -0.552 120.029 120.570 0.017 0.000 2.226 199 I HA -0.249 3.662 4.170 -0.431 0.000 0.245 199 I C 2.493 178.620 176.117 0.016 0.000 1.100 199 I CA 1.071 62.379 61.300 0.013 0.000 1.374 199 I CB -0.300 37.706 38.000 0.010 0.000 1.057 199 I HN 0.027 nan 8.210 nan 0.000 0.413 200 V N 1.073 121.001 119.914 0.023 0.000 2.343 200 V HA -0.289 3.572 4.120 -0.431 0.000 0.247 200 V C 2.521 178.633 176.094 0.029 0.000 1.051 200 V CA 2.012 64.330 62.300 0.030 0.000 1.036 200 V CB -0.708 31.140 31.823 0.042 0.000 0.654 200 V HN 0.364 nan 8.190 nan 0.000 0.451 201 K N 0.713 121.130 120.400 0.028 0.000 2.025 201 K HA -0.169 3.892 4.320 -0.431 0.000 0.207 201 K C 2.142 178.753 176.600 0.019 0.000 1.049 201 K CA 1.605 57.908 56.287 0.026 0.000 0.933 201 K CB -0.511 32.004 32.500 0.025 0.000 0.714 201 K HN 0.545 nan 8.250 nan 0.000 0.438 202 Q N -0.191 119.618 119.800 0.015 0.000 2.291 202 Q HA -0.062 4.019 4.340 -0.431 0.000 0.206 202 Q C 1.531 177.536 176.000 0.009 0.000 0.976 202 Q CA 0.945 56.754 55.803 0.011 0.000 0.875 202 Q CB 0.003 28.746 28.738 0.009 0.000 0.927 202 Q HN 0.190 nan 8.270 nan 0.000 0.450 203 R N -0.773 119.734 120.500 0.011 0.000 2.310 203 R HA 0.072 4.153 4.340 -0.431 0.000 0.202 203 R C 0.983 177.290 176.300 0.012 0.000 0.933 203 R CA 0.789 56.894 56.100 0.008 0.000 1.054 203 R CB 0.721 31.024 30.300 0.006 0.000 0.985 203 R HN 0.415 nan 8.270 nan 0.000 0.489 204 G N 0.212 109.022 108.800 0.016 0.000 2.157 204 G HA2 -0.224 3.477 3.960 -0.431 0.000 0.239 204 G HA3 -0.224 3.477 3.960 -0.431 0.000 0.239 204 G C 0.479 175.396 174.900 0.028 0.000 0.982 204 G CA -0.079 45.032 45.100 0.019 0.000 0.650 204 G HN 0.565 nan 8.290 nan 0.000 0.527 205 G N -0.315 108.505 108.800 0.033 0.000 2.588 205 G HA2 0.766 4.467 3.960 -0.431 0.000 0.281 205 G HA3 0.766 4.467 3.960 -0.431 0.000 0.281 205 G C 0.242 175.177 174.900 0.057 0.000 1.236 205 G CA 0.394 45.522 45.100 0.047 0.000 0.969 205 G HN 1.538 nan 8.290 nan 0.000 0.504 206 A N -0.741 122.125 122.820 0.076 0.000 2.324 206 A HA 0.732 4.793 4.320 -0.431 0.000 0.330 206 A C -0.433 177.215 177.584 0.108 0.000 1.165 206 A CA -0.627 51.472 52.037 0.104 0.000 0.813 206 A CB 0.897 19.991 19.000 0.157 0.000 1.197 206 A HN 0.548 nan 8.150 nan 0.000 0.484 207 I N 2.120 122.761 120.570 0.118 0.000 2.404 207 I HA 0.363 4.275 4.170 -0.431 0.000 0.293 207 I C -0.805 175.411 176.117 0.165 0.000 0.992 207 I CA -0.213 61.153 61.300 0.111 0.000 1.149 207 I CB 1.597 39.645 38.000 0.079 0.000 1.315 207 I HN 0.476 nan 8.210 nan 0.000 0.446 208 I N 6.116 126.767 120.570 0.135 0.000 2.405 208 I HA 0.261 4.173 4.170 -0.431 0.000 0.280 208 I C -0.061 176.117 176.117 0.102 0.000 1.027 208 I CA -0.367 61.015 61.300 0.138 0.000 1.161 208 I CB 1.319 39.346 38.000 0.045 0.000 1.300 208 I HN 0.604 nan 8.210 nan 0.000 0.463 209 E N 7.461 127.726 120.200 0.107 0.000 2.216 209 E HA 0.542 4.633 4.350 -0.431 0.000 0.279 209 E C -1.124 175.519 176.600 0.072 0.000 0.997 209 E CA -0.560 55.890 56.400 0.083 0.000 0.817 209 E CB 1.412 31.156 29.700 0.073 0.000 1.096 209 E HN 0.524 nan 8.360 nan 0.000 0.393 210 I N 4.832 125.442 120.570 0.067 0.000 2.439 210 I HA 0.365 4.276 4.170 -0.431 0.000 0.283 210 I C -0.528 175.619 176.117 0.049 0.000 1.023 210 I CA -0.657 60.674 61.300 0.051 0.000 1.100 210 I CB 1.342 39.370 38.000 0.046 0.000 1.238 210 I HN 0.423 nan 8.210 nan 0.000 0.445 211 N N 7.581 126.304 118.700 0.039 0.000 2.647 211 N HA 0.264 4.745 4.740 -0.431 0.000 0.259 211 N C -2.646 172.881 175.510 0.029 0.000 1.098 211 N CA -1.168 51.904 53.050 0.036 0.000 0.984 211 N CB 3.233 41.746 38.487 0.043 0.000 1.683 211 N HN 0.027 nan 8.380 nan 0.000 0.501 212 P HA 0.077 nan 4.420 nan 0.000 0.234 212 P C -0.609 176.705 177.300 0.023 0.000 1.167 212 P CA 0.979 64.091 63.100 0.019 0.000 0.763 212 P CB 0.271 31.979 31.700 0.014 0.000 0.835 213 D N -1.269 119.148 120.400 0.029 0.000 2.477 213 D HA 0.257 4.638 4.640 -0.431 0.000 0.234 213 D C -0.496 175.824 176.300 0.034 0.000 1.048 213 D CA -0.727 53.292 54.000 0.031 0.000 0.959 213 D CB 1.317 42.137 40.800 0.035 0.000 1.408 213 D HN -0.271 nan 8.370 nan 0.000 0.496 214 E N -0.089 120.131 120.200 0.032 0.000 2.349 214 E HA 0.539 4.630 4.350 -0.431 0.000 0.265 214 E C -0.074 176.548 176.600 0.037 0.000 1.064 214 E CA -0.305 56.114 56.400 0.033 0.000 0.886 214 E CB 1.231 30.948 29.700 0.028 0.000 1.036 214 E HN 0.452 nan 8.360 nan 0.000 0.413 215 T N -2.031 112.545 114.554 0.038 0.000 2.804 215 T HA 0.430 4.521 4.350 -0.431 0.000 0.290 215 T C -2.201 172.522 174.700 0.037 0.000 1.099 215 T CA -1.914 60.211 62.100 0.041 0.000 1.011 215 T CB 1.225 70.121 68.868 0.047 0.000 1.291 215 T HN 0.070 nan 8.240 nan 0.000 0.523 216 P HA 0.088 nan 4.420 nan 0.000 0.225 216 P C 1.307 178.626 177.300 0.031 0.000 1.148 216 P CA 0.205 63.325 63.100 0.033 0.000 0.779 216 P CB 0.035 31.756 31.700 0.035 0.000 0.780 217 L N -1.401 119.843 121.223 0.035 0.000 2.375 217 L HA 0.025 4.106 4.340 -0.431 0.000 0.215 217 L C 1.853 178.742 176.870 0.032 0.000 1.108 217 L CA 1.662 56.522 54.840 0.034 0.000 0.830 217 L CB -1.369 40.713 42.059 0.039 0.000 0.959 217 L HN -0.121 nan 8.230 nan 0.000 0.457 218 T N 0.900 115.473 114.554 0.032 0.000 2.685 218 T HA -0.156 3.935 4.350 -0.431 0.000 0.268 218 T C -0.403 174.309 174.700 0.019 0.000 1.034 218 T CA 2.111 64.228 62.100 0.029 0.000 1.149 218 T CB -1.227 67.658 68.868 0.028 0.000 0.860 218 T HN 0.308 nan 8.240 nan 0.000 0.449 219 P HA -0.011 nan 4.420 nan 0.000 0.218 219 P C 1.357 178.659 177.300 0.003 0.000 1.146 219 P CA 0.892 63.997 63.100 0.008 0.000 0.813 219 P CB -0.312 31.393 31.700 0.009 0.000 0.778 220 I N -6.188 114.387 120.570 0.009 0.000 3.976 220 I HA 0.426 4.337 4.170 -0.431 0.000 0.337 220 I C 0.434 176.557 176.117 0.010 0.000 1.359 220 I CA -0.643 60.661 61.300 0.006 0.000 1.098 220 I CB -0.003 38.004 38.000 0.012 0.000 1.027 220 I HN -0.287 nan 8.210 nan 0.000 0.394 221 A N 1.364 124.194 122.820 0.015 0.000 2.404 221 A HA 0.214 4.275 4.320 -0.431 0.000 0.273 221 A C 0.437 178.018 177.584 -0.004 0.000 1.144 221 A CA -0.145 51.911 52.037 0.032 0.000 0.806 221 A CB -0.029 19.002 19.000 0.052 0.000 1.080 221 A HN 0.421 nan 8.150 nan 0.000 0.509 222 D N 0.539 120.935 120.400 -0.006 0.000 2.123 222 D HA -0.076 4.305 4.640 -0.431 0.000 0.196 222 D C -0.451 175.615 176.300 -0.390 0.000 0.992 222 D CA 2.178 56.072 54.000 -0.177 0.000 0.833 222 D CB -0.115 40.636 40.800 -0.082 0.000 0.954 222 D HN 0.670 nan 8.370 nan 0.000 0.455 223 Y N -1.249 119.061 120.300 0.016 0.000 2.442 223 Y HA 0.516 4.807 4.550 -0.432 0.000 0.344 223 Y C -0.507 175.403 175.900 0.017 0.000 0.976 223 Y CA -1.166 56.943 58.100 0.015 0.000 1.040 223 Y CB 2.382 40.850 38.460 0.014 0.000 1.228 223 Y HN -0.369 nan 8.280 nan 0.000 0.451 224 S N 3.990 119.781 115.700 0.152 0.000 2.746 224 S HA 0.507 4.718 4.470 -0.431 0.000 0.273 224 S C -1.732 172.917 174.600 0.082 0.000 1.172 224 S CA -0.621 57.638 58.200 0.097 0.000 1.116 224 S CB 0.014 63.250 63.200 0.060 0.000 1.057 224 S HN 0.479 nan 8.310 nan 0.000 0.483 225 L N 4.444 125.711 121.223 0.074 0.000 2.283 225 L HA 0.456 4.537 4.340 -0.431 0.000 0.287 225 L C 0.826 177.717 176.870 0.034 0.000 1.073 225 L CA -0.113 54.756 54.840 0.049 0.000 0.822 225 L CB 0.259 42.336 42.059 0.030 0.000 1.186 225 L HN 0.627 nan 8.230 nan 0.000 0.436 226 R N 2.361 122.880 120.500 0.030 0.000 3.710 226 R HA 0.491 4.573 4.340 -0.431 0.000 0.201 226 R C 0.194 176.503 176.300 0.015 0.000 1.641 226 R CA 0.037 56.152 56.100 0.024 0.000 1.390 226 R CB -0.225 30.089 30.300 0.023 0.000 1.341 226 R HN 0.858 nan 8.270 nan 0.000 0.728 227 G N 0.262 109.068 108.800 0.011 0.000 2.663 227 G HA2 0.266 3.967 3.960 -0.431 0.000 0.299 227 G HA3 0.266 3.967 3.960 -0.431 0.000 0.299 227 G C -1.324 173.574 174.900 -0.003 0.000 1.372 227 G CA -0.953 44.147 45.100 0.001 0.000 0.781 227 G HN 0.250 nan 8.290 nan 0.000 0.491 228 K N 0.270 120.662 120.400 -0.012 0.000 2.270 228 K HA 0.456 4.517 4.320 -0.431 0.000 0.276 228 K C 1.277 177.860 176.600 -0.029 0.000 1.023 228 K CA 0.210 56.486 56.287 -0.018 0.000 0.955 228 K CB 1.860 34.346 32.500 -0.023 0.000 0.975 228 K HN 0.480 nan 8.250 nan 0.000 0.471 229 A N 3.279 126.085 122.820 -0.024 0.000 1.940 229 A HA -0.144 3.917 4.320 -0.431 0.000 0.219 229 A C 2.100 179.640 177.584 -0.073 0.000 1.176 229 A CA 2.116 54.134 52.037 -0.030 0.000 0.631 229 A CB -1.011 17.997 19.000 0.014 0.000 0.814 229 A HN 0.968 nan 8.150 nan 0.000 0.446 230 G N -0.330 108.428 108.800 -0.070 0.000 2.459 230 G HA2 -0.233 3.469 3.960 -0.431 0.000 0.217 230 G HA3 -0.233 3.469 3.960 -0.431 0.000 0.217 230 G C 1.439 176.289 174.900 -0.084 0.000 1.183 230 G CA 1.051 46.104 45.100 -0.079 0.000 0.776 230 G HN 0.663 nan 8.290 nan 0.000 0.552 231 E N -0.110 120.049 120.200 -0.069 0.000 2.047 231 E HA -0.068 4.024 4.350 -0.431 0.000 0.191 231 E C 2.781 179.323 176.600 -0.096 0.000 0.987 231 E CA 1.018 57.375 56.400 -0.072 0.000 0.799 231 E CB -0.206 29.464 29.700 -0.051 0.000 0.752 231 E HN 0.278 nan 8.360 nan 0.000 0.449 232 V N 1.353 121.213 119.914 -0.091 0.000 2.261 232 V HA -0.271 3.590 4.120 -0.431 0.000 0.246 232 V C 2.332 178.330 176.094 -0.159 0.000 1.047 232 V CA 1.476 63.712 62.300 -0.106 0.000 1.015 232 V CB -0.357 31.422 31.823 -0.074 0.000 0.642 232 V HN 0.329 nan 8.190 nan 0.000 0.446 233 M N -0.275 119.212 119.600 -0.189 0.000 2.175 233 M HA -0.144 4.077 4.480 -0.431 0.000 0.264 233 M C 2.003 178.153 176.300 -0.250 0.000 1.063 233 M CA 1.776 56.906 55.300 -0.283 0.000 1.119 233 M CB -1.327 31.018 32.600 -0.425 0.000 1.377 233 M HN 0.473 nan 8.290 nan 0.000 0.415 234 D N 0.279 120.563 120.400 -0.193 0.000 2.084 234 D HA -0.212 4.169 4.640 -0.431 0.000 0.194 234 D C 1.969 178.149 176.300 -0.200 0.000 0.990 234 D CA 1.691 55.592 54.000 -0.164 0.000 0.826 234 D CB 0.043 40.771 40.800 -0.120 0.000 0.971 234 D HN 0.461 nan 8.370 nan 0.000 0.453 235 E N -0.874 119.186 120.200 -0.234 0.000 2.077 235 E HA -0.185 3.906 4.350 -0.431 0.000 0.193 235 E C 2.122 178.411 176.600 -0.519 0.000 0.989 235 E CA 0.585 56.755 56.400 -0.384 0.000 0.800 235 E CB -0.170 29.326 29.700 -0.341 0.000 0.746 235 E HN 0.243 nan 8.360 nan 0.000 0.452 236 L N 0.366 121.390 121.223 -0.332 0.000 1.989 236 L HA -0.177 3.904 4.340 -0.431 0.000 0.211 236 L C 2.347 179.105 176.870 -0.187 0.000 1.071 236 L CA 1.448 56.140 54.840 -0.247 0.000 0.749 236 L CB -0.517 41.421 42.059 -0.202 0.000 0.890 236 L HN 0.083 nan 8.230 nan 0.000 0.431 237 V N -0.474 119.326 119.914 -0.191 0.000 2.515 237 V HA -0.236 3.625 4.120 -0.431 0.000 0.250 237 V C 2.677 178.718 176.094 -0.090 0.000 1.058 237 V CA 1.778 63.996 62.300 -0.136 0.000 1.064 237 V CB -0.849 30.884 31.823 -0.149 0.000 0.675 237 V HN 0.485 nan 8.190 nan 0.000 0.461 238 R N -0.357 120.073 120.500 -0.118 0.000 2.081 238 R HA -0.163 3.918 4.340 -0.431 0.000 0.235 238 R C 2.316 178.655 176.300 0.065 0.000 1.131 238 R CA 1.894 57.965 56.100 -0.049 0.000 0.960 238 R CB -0.314 29.937 30.300 -0.081 0.000 0.856 238 R HN 0.656 nan 8.270 nan 0.000 0.436 239 H N -0.957 118.080 119.070 -0.054 0.000 2.395 239 H HA -0.056 4.242 4.556 -0.430 0.000 0.299 239 H C 2.156 177.455 175.328 -0.050 0.000 1.070 239 H CA 1.055 57.074 56.048 -0.049 0.000 1.356 239 H CB 0.315 30.046 29.762 -0.052 0.000 1.401 239 H HN 0.033 nan 8.280 nan 0.000 0.524 240 V N 0.919 120.872 119.914 0.065 0.000 2.358 240 V HA -0.249 3.613 4.120 -0.431 0.000 0.246 240 V C 2.465 178.560 176.094 0.002 0.000 1.047 240 V CA 1.778 64.083 62.300 0.009 0.000 1.035 240 V CB -0.435 31.370 31.823 -0.030 0.000 0.658 240 V HN 0.335 nan 8.190 nan 0.000 0.452 241 R N 0.394 120.894 120.500 0.000 0.000 2.081 241 R HA -0.242 3.840 4.340 -0.431 0.000 0.235 241 R C 2.348 178.649 176.300 0.003 0.000 1.131 241 R CA 1.991 58.088 56.100 -0.004 0.000 0.960 241 R CB -0.204 30.091 30.300 -0.008 0.000 0.856 241 R HN 0.385 nan 8.270 nan 0.000 0.436 242 K N 0.491 120.900 120.400 0.016 0.000 2.026 242 K HA -0.058 4.003 4.320 -0.431 0.000 0.208 242 K C 1.759 178.356 176.600 -0.005 0.000 1.048 242 K CA 1.827 58.118 56.287 0.007 0.000 0.929 242 K CB -0.450 32.057 32.500 0.012 0.000 0.713 242 K HN 0.257 nan 8.250 nan 0.000 0.439 243 A N 0.751 123.568 122.820 -0.004 0.000 1.877 243 A HA -0.100 3.962 4.320 -0.431 0.000 0.216 243 A C 2.253 179.831 177.584 -0.010 0.000 1.186 243 A CA 1.699 53.729 52.037 -0.012 0.000 0.620 243 A CB -0.751 18.242 19.000 -0.011 0.000 0.822 243 A HN 0.335 nan 8.150 nan 0.000 0.443 244 L N 0.536 121.754 121.223 -0.008 0.000 2.131 244 L HA -0.173 3.908 4.340 -0.431 0.000 0.210 244 L C 2.922 179.787 176.870 -0.008 0.000 1.092 244 L CA 1.524 56.359 54.840 -0.009 0.000 0.759 244 L CB -0.522 41.531 42.059 -0.011 0.000 0.903 244 L HN 0.626 nan 8.230 nan 0.000 0.435 245 S N -0.211 115.484 115.700 -0.007 0.000 2.447 245 S HA -0.091 4.120 4.470 -0.431 0.000 0.233 245 S C 1.769 176.364 174.600 -0.007 0.000 1.006 245 S CA 0.705 58.901 58.200 -0.007 0.000 0.957 245 S CB -0.417 62.779 63.200 -0.006 0.000 0.773 245 S HN 0.423 nan 8.310 nan 0.000 0.507 246 L N 0.588 121.805 121.223 -0.009 0.000 2.509 246 L HA 0.249 4.330 4.340 -0.431 0.000 0.222 246 L C 1.288 178.154 176.870 -0.008 0.000 1.123 246 L CA 0.131 54.966 54.840 -0.009 0.000 0.856 246 L CB -0.191 41.861 42.059 -0.012 0.000 0.985 246 L HN 0.252 nan 8.230 nan 0.000 0.456 247 K N 2.104 122.500 120.400 -0.007 0.000 2.416 247 K HA 0.025 4.086 4.320 -0.431 0.000 0.283 247 K C -0.210 176.388 176.600 -0.004 0.000 1.037 247 K CA -0.320 55.964 56.287 -0.005 0.000 0.995 247 K CB 0.594 33.091 32.500 -0.005 0.000 0.938 247 K HN -0.074 nan 8.250 nan 0.000 0.475 248 L N 5.827 127.048 121.223 -0.003 0.000 2.369 248 L HA 0.181 4.262 4.340 -0.431 0.000 0.279 248 L C -0.599 176.270 176.870 -0.002 0.000 1.108 248 L CA 0.702 55.540 54.840 -0.003 0.000 0.852 248 L CB -0.104 41.954 42.059 -0.002 0.000 1.169 248 L HN 0.895 nan 8.230 nan 0.000 0.452 249 N N 0.000 118.699 118.700 -0.002 0.000 1.763 249 N HA 0.000 4.481 4.740 -0.431 0.000 0.220 249 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 249 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667