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 1wu8_1_C DATA FIRST_RESID 2 DATA SEQUENCE ITLTTDFGLK GPYVGEXKVA XLRINPNAKI VDVTHSVTRH SILEGSFVXE DATA SEQUENCE QVVKYSPKGT VHVGVIDPGV GTERRAIVIE GDQYLVVPDN GLATLPLKHI DATA SEQUENCE KVKSVYEIIP DKIRKFTGWE ISSTFHGRDI FGPAGALIEK GIHPEEFGRE DATA SEQUENCE IPVDSIVKLN VEPRKEGDVW ILKVIYIDDF GNVILNLENY EKPRTVELLD DATA SEQUENCE FNLRLPYLET YGLVEKGEXL ALPGSHDYLE IAVNXGSAAE RLNVKVGDEL DATA SEQUENCE RVRLL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.077 176.117 -0.066 0.000 1.063 2 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 2 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 3 T N 3.987 118.490 114.554 -0.085 0.000 2.943 3 T HA 0.859 5.210 4.350 0.000 0.000 0.284 3 T C -0.649 174.071 174.700 0.034 0.000 1.015 3 T CA -0.749 61.351 62.100 -0.001 0.000 1.042 3 T CB 1.929 70.853 68.868 0.094 0.000 1.055 3 T HN 0.439 nan 8.240 nan 0.000 0.500 4 L N 1.701 122.935 121.223 0.018 0.000 2.385 4 L HA 0.583 4.923 4.340 0.000 0.000 0.273 4 L C -0.542 176.247 176.870 -0.135 0.000 0.990 4 L CA -0.810 54.036 54.840 0.009 0.000 0.821 4 L CB 2.563 44.697 42.059 0.126 0.000 1.279 4 L HN 0.846 nan 8.230 nan 0.000 0.412 5 T N 0.788 115.261 114.554 -0.135 0.000 2.949 5 T HA 0.573 4.924 4.350 0.000 0.000 0.300 5 T C -0.255 174.319 174.700 -0.210 0.000 0.988 5 T CA -0.597 61.376 62.100 -0.212 0.000 0.993 5 T CB 1.765 70.556 68.868 -0.128 0.000 0.984 5 T HN 0.766 nan 8.240 nan 0.000 0.442 6 T N -1.051 113.350 114.554 -0.254 0.000 2.778 6 T HA 0.612 4.962 4.350 0.000 0.000 0.293 6 T C -0.868 173.742 174.700 -0.150 0.000 1.144 6 T CA -0.796 61.102 62.100 -0.336 0.000 1.010 6 T CB 2.018 70.254 68.868 -1.053 0.000 1.325 6 T HN 0.390 nan 8.240 nan 0.000 0.515 7 D N -0.339 120.029 120.400 -0.053 0.000 2.538 7 D HA 0.167 4.807 4.640 0.000 0.000 0.231 7 D C 0.641 177.104 176.300 0.272 0.000 1.229 7 D CA -0.508 53.543 54.000 0.085 0.000 0.828 7 D CB -0.363 40.469 40.800 0.055 0.000 1.035 7 D HN 0.333 nan 8.370 nan 0.000 0.495 8 F N 2.352 122.380 119.950 0.129 0.000 2.216 8 F HA 0.259 4.786 4.527 0.000 0.000 0.300 8 F C 1.945 177.809 175.800 0.107 0.000 1.085 8 F CA 0.809 58.896 58.000 0.145 0.000 1.326 8 F CB -0.983 38.126 39.000 0.182 0.000 1.027 8 F HN 0.297 nan 8.300 nan 0.000 0.497 9 G N -0.173 108.788 108.800 0.269 0.000 2.699 9 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 9 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 9 G C 0.081 175.049 174.900 0.113 0.000 1.301 9 G CA -0.335 44.847 45.100 0.137 0.000 0.816 9 G HN 0.189 nan 8.290 nan 0.000 0.595 10 L N -0.355 120.902 121.223 0.057 0.000 2.590 10 L HA 0.334 4.674 4.340 0.000 0.000 0.227 10 L C 1.742 178.601 176.870 -0.018 0.000 1.099 10 L CA 0.349 55.209 54.840 0.033 0.000 0.872 10 L CB 0.172 42.257 42.059 0.042 0.000 1.088 10 L HN 0.483 nan 8.230 nan 0.000 0.479 11 K N 1.607 121.980 120.400 -0.044 0.000 2.363 11 K HA 0.454 4.774 4.320 0.000 0.000 0.240 11 K C -0.263 176.246 176.600 -0.152 0.000 1.169 11 K CA -0.067 56.174 56.287 -0.077 0.000 1.131 11 K CB 0.059 32.522 32.500 -0.063 0.000 1.771 11 K HN 0.176 nan 8.250 nan 0.000 0.380 12 G N 1.502 110.194 108.800 -0.181 0.000 2.342 12 G HA2 0.120 4.080 3.960 0.000 0.000 0.297 12 G HA3 0.120 4.080 3.960 0.000 0.000 0.297 12 G C -2.613 172.136 174.900 -0.251 0.000 1.313 12 G CA -0.735 44.169 45.100 -0.327 0.000 0.830 12 G HN 0.234 nan 8.290 nan 0.000 0.506 13 P HA 0.156 nan 4.420 nan 0.000 0.264 13 P C 0.847 178.214 177.300 0.111 0.000 1.259 13 P CA 0.138 63.196 63.100 -0.070 0.000 0.841 13 P CB 0.315 31.996 31.700 -0.032 0.000 1.232 14 Y N 0.682 120.980 120.300 -0.004 0.000 2.069 14 Y HA -0.217 4.333 4.550 0.000 0.000 0.278 14 Y C 2.530 178.613 175.900 0.305 0.000 1.175 14 Y CA 0.570 58.689 58.100 0.031 0.000 1.134 14 Y CB -0.944 37.285 38.460 -0.384 0.000 0.965 14 Y HN -0.250 nan 8.280 nan 0.000 0.498 15 V N -0.174 119.962 119.914 0.370 0.000 2.427 15 V HA -0.239 3.881 4.120 0.000 0.000 0.248 15 V C 2.488 178.662 176.094 0.133 0.000 1.051 15 V CA 1.801 64.211 62.300 0.184 0.000 1.048 15 V CB -1.330 30.374 31.823 -0.198 0.000 0.666 15 V HN 0.604 nan 8.190 nan 0.000 0.456 16 G N -0.360 108.506 108.800 0.109 0.000 2.418 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 16 G C 0.762 175.710 174.900 0.079 0.000 1.158 16 G CA 0.210 45.353 45.100 0.071 0.000 0.771 16 G HN 0.557 nan 8.290 nan 0.000 0.545 20 V N 0.468 120.387 119.914 0.008 0.000 2.626 20 V HA 0.138 4.258 4.120 0.000 0.000 0.252 20 V C 1.154 177.230 176.094 -0.029 0.000 1.067 20 V CA 1.109 63.399 62.300 -0.017 0.000 1.081 20 V CB -0.917 30.881 31.823 -0.041 0.000 0.686 20 V HN 0.275 nan 8.190 nan 0.000 0.468 24 R N 1.090 121.629 120.500 0.065 0.000 2.093 24 R HA 0.052 4.392 4.340 0.000 0.000 0.224 24 R C 2.043 178.405 176.300 0.105 0.000 1.101 24 R CA 1.178 57.333 56.100 0.092 0.000 0.979 24 R CB 0.295 30.675 30.300 0.133 0.000 0.877 24 R HN 0.194 nan 8.270 nan 0.000 0.441 25 I N 0.304 120.933 120.570 0.098 0.000 2.277 25 I HA -0.112 4.058 4.170 0.000 0.000 0.243 25 I C 0.740 176.860 176.117 0.004 0.000 1.094 25 I CA 1.179 62.503 61.300 0.040 0.000 1.393 25 I CB -0.724 37.264 38.000 -0.020 0.000 1.078 25 I HN 0.227 nan 8.210 nan 0.000 0.417 26 N N 2.045 120.742 118.700 -0.005 0.000 2.762 26 N HA 0.177 4.917 4.740 0.000 0.000 0.252 26 N C -2.008 173.499 175.510 -0.005 0.000 1.269 26 N CA -1.277 51.762 53.050 -0.018 0.000 0.799 26 N CB 1.568 40.027 38.487 -0.047 0.000 1.173 26 N HN -0.140 nan 8.380 nan 0.000 0.516 27 P HA -0.140 nan 4.420 nan 0.000 0.222 27 P C -0.008 177.292 177.300 0.001 0.000 1.142 27 P CA 1.229 64.333 63.100 0.007 0.000 0.788 27 P CB 0.058 31.764 31.700 0.010 0.000 0.767 28 N N -0.914 117.783 118.700 -0.006 0.000 2.389 28 N HA 0.218 4.958 4.740 0.000 0.000 0.260 28 N C -0.130 175.372 175.510 -0.014 0.000 1.191 28 N CA -0.561 52.484 53.050 -0.008 0.000 0.885 28 N CB 0.009 38.491 38.487 -0.008 0.000 1.162 28 N HN -0.103 nan 8.380 nan 0.000 0.512 29 A N 0.849 123.660 122.820 -0.016 0.000 2.401 29 A HA 0.279 4.600 4.320 0.000 0.000 0.259 29 A C 0.195 177.771 177.584 -0.014 0.000 1.103 29 A CA -0.506 51.518 52.037 -0.023 0.000 0.789 29 A CB 0.486 19.470 19.000 -0.027 0.000 1.035 29 A HN 0.366 nan 8.150 nan 0.000 0.491 30 K N 3.256 123.645 120.400 -0.019 0.000 2.263 30 K HA 0.476 4.796 4.320 0.000 0.000 0.282 30 K C -1.090 175.503 176.600 -0.011 0.000 1.089 30 K CA -0.084 56.196 56.287 -0.011 0.000 0.907 30 K CB 0.092 32.584 32.500 -0.013 0.000 1.148 30 K HN 0.654 nan 8.250 nan 0.000 0.470 31 I N 4.773 125.345 120.570 0.003 0.000 2.336 31 I HA 0.219 4.389 4.170 0.000 0.000 0.292 31 I C -0.579 175.551 176.117 0.021 0.000 0.991 31 I CA -1.135 60.173 61.300 0.014 0.000 1.227 31 I CB 1.733 39.752 38.000 0.032 0.000 1.366 31 I HN 0.222 nan 8.210 nan 0.000 0.466 32 V N 5.158 125.082 119.914 0.017 0.000 2.409 32 V HA 0.260 4.380 4.120 0.000 0.000 0.291 32 V C -0.352 175.756 176.094 0.025 0.000 1.020 32 V CA -0.811 61.501 62.300 0.019 0.000 0.848 32 V CB 1.740 33.567 31.823 0.006 0.000 0.990 32 V HN 0.588 nan 8.190 nan 0.000 0.430 33 D N 3.216 123.637 120.400 0.035 0.000 2.348 33 D HA 0.280 4.920 4.640 0.000 0.000 0.253 33 D C 0.685 176.946 176.300 -0.065 0.000 1.161 33 D CA 0.032 54.039 54.000 0.011 0.000 0.876 33 D CB 2.487 43.339 40.800 0.086 0.000 1.160 33 D HN 0.244 nan 8.370 nan 0.000 0.459 34 V N 1.760 121.583 119.914 -0.151 0.000 2.490 34 V HA 0.097 4.217 4.120 0.000 0.000 0.238 34 V C 1.060 177.043 176.094 -0.184 0.000 1.056 34 V CA 0.912 63.134 62.300 -0.129 0.000 1.075 34 V CB 0.480 32.235 31.823 -0.113 0.000 0.746 34 V HN 0.682 nan 8.190 nan 0.000 0.479 35 T N -1.963 112.380 114.554 -0.351 0.000 2.907 35 T HA 0.378 4.728 4.350 0.000 0.000 0.344 35 T C -1.055 173.299 174.700 -0.577 0.000 1.675 35 T CA -0.484 61.419 62.100 -0.328 0.000 1.076 35 T CB 1.151 69.932 68.868 -0.145 0.000 1.483 35 T HN 0.326 nan 8.240 nan 0.000 0.487 36 H N 1.756 120.805 119.070 -0.035 0.000 2.885 36 H HA 0.362 4.918 4.556 0.000 0.000 0.254 36 H C 0.743 176.067 175.328 -0.006 0.000 1.185 36 H CA -0.177 55.839 56.048 -0.053 0.000 1.029 36 H CB 0.765 30.518 29.762 -0.016 0.000 1.743 36 H HN 0.384 nan 8.280 nan 0.000 0.632 37 S N 0.656 116.389 115.700 0.054 0.000 2.568 37 S HA 0.115 4.586 4.470 0.000 0.000 0.232 37 S C 0.855 175.475 174.600 0.033 0.000 0.975 37 S CA -0.194 58.034 58.200 0.047 0.000 0.949 37 S CB 0.806 64.025 63.200 0.032 0.000 0.829 37 S HN -0.007 nan 8.310 nan 0.000 0.479 38 V N 3.393 123.322 119.914 0.024 0.000 2.694 38 V HA -0.014 4.106 4.120 0.000 0.000 0.306 38 V C 0.895 177.001 176.094 0.020 0.000 1.054 38 V CA 0.315 62.635 62.300 0.033 0.000 1.161 38 V CB 0.164 31.996 31.823 0.016 0.000 0.916 38 V HN 0.334 nan 8.190 nan 0.000 0.490 39 T N 6.283 120.850 114.554 0.022 0.000 2.905 39 T HA 0.070 4.421 4.350 0.000 0.000 0.299 39 T C 0.710 175.383 174.700 -0.045 0.000 1.024 39 T CA -0.195 61.901 62.100 -0.007 0.000 1.151 39 T CB -0.223 68.647 68.868 0.003 0.000 0.987 39 T HN 0.838 nan 8.240 nan 0.000 0.535 40 R N 3.936 124.362 120.500 -0.124 0.000 2.474 40 R HA -0.136 4.204 4.340 0.000 0.000 0.290 40 R C 0.141 176.222 176.300 -0.364 0.000 0.918 40 R CA 0.062 55.940 56.100 -0.370 0.000 1.130 40 R CB -0.478 29.508 30.300 -0.523 0.000 0.881 40 R HN 0.885 nan 8.270 nan 0.000 0.416 41 H N -1.260 117.850 119.070 0.067 0.000 3.366 41 H HA -0.187 4.370 4.556 0.000 0.000 0.233 41 H C -0.125 175.231 175.328 0.046 0.000 1.102 41 H CA 1.235 57.316 56.048 0.055 0.000 1.184 41 H CB -1.681 28.108 29.762 0.044 0.000 1.216 41 H HN 0.704 nan 8.280 nan 0.000 0.317 42 S N 0.809 116.568 115.700 0.099 0.000 3.065 42 S HA 0.288 4.758 4.470 0.000 0.000 0.311 42 S C 1.640 176.283 174.600 0.073 0.000 1.204 42 S CA -0.375 57.873 58.200 0.080 0.000 1.040 42 S CB -0.642 62.593 63.200 0.057 0.000 1.436 42 S HN 0.321 nan 8.310 nan 0.000 0.532 43 I N 3.938 124.553 120.570 0.076 0.000 2.361 43 I HA -0.164 4.006 4.170 0.000 0.000 0.251 43 I C 2.204 178.355 176.117 0.057 0.000 1.133 43 I CA 0.760 62.097 61.300 0.061 0.000 1.413 43 I CB -0.293 37.742 38.000 0.059 0.000 1.073 43 I HN 0.531 nan 8.210 nan 0.000 0.424 44 L N 1.040 122.299 121.223 0.060 0.000 2.027 44 L HA -0.204 4.136 4.340 0.000 0.000 0.206 44 L C 2.462 179.387 176.870 0.090 0.000 1.074 44 L CA 1.911 56.790 54.840 0.064 0.000 0.745 44 L CB -0.654 41.433 42.059 0.046 0.000 0.898 44 L HN 0.208 nan 8.230 nan 0.000 0.433 45 E N -0.857 119.398 120.200 0.092 0.000 2.077 45 E HA -0.190 4.160 4.350 0.000 0.000 0.193 45 E C 2.077 178.748 176.600 0.119 0.000 0.989 45 E CA 1.124 57.608 56.400 0.139 0.000 0.800 45 E CB -0.479 29.304 29.700 0.138 0.000 0.746 45 E HN 0.632 nan 8.360 nan 0.000 0.452 46 G N 0.061 108.902 108.800 0.068 0.000 2.418 46 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 46 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 46 G C 1.700 176.609 174.900 0.016 0.000 1.158 46 G CA 0.894 46.008 45.100 0.024 0.000 0.771 46 G HN 0.307 nan 8.290 nan 0.000 0.545 47 S N -0.366 115.361 115.700 0.045 0.000 2.383 47 S HA -0.121 4.349 4.470 0.000 0.000 0.229 47 S C 1.986 176.618 174.600 0.053 0.000 1.030 47 S CA 1.409 59.635 58.200 0.042 0.000 1.002 47 S CB -0.367 62.871 63.200 0.062 0.000 0.829 47 S HN 0.400 nan 8.310 nan 0.000 0.467 48 F N 2.460 122.376 119.950 -0.057 0.000 2.113 48 F HA 0.075 4.603 4.527 0.001 0.000 0.297 48 F C 1.046 176.754 175.800 -0.152 0.000 1.103 48 F CA 0.673 58.621 58.000 -0.088 0.000 1.248 48 F CB -0.641 38.271 39.000 -0.147 0.000 0.999 48 F HN -0.069 nan 8.300 nan 0.000 0.475 52 Q N 1.018 120.636 119.800 -0.304 0.000 2.061 52 Q HA -0.077 4.264 4.340 0.000 0.000 0.204 52 Q C 2.243 178.224 176.000 -0.032 0.000 0.984 52 Q CA 1.914 57.616 55.803 -0.168 0.000 0.846 52 Q CB -0.383 28.218 28.738 -0.228 0.000 0.902 52 Q HN 0.297 nan 8.270 nan 0.000 0.421 53 V N 0.368 120.234 119.914 -0.081 0.000 2.358 53 V HA -0.179 3.941 4.120 0.000 0.000 0.246 53 V C 2.482 178.580 176.094 0.008 0.000 1.047 53 V CA 1.197 63.498 62.300 0.002 0.000 1.035 53 V CB -0.550 31.272 31.823 -0.003 0.000 0.658 53 V HN 0.098 nan 8.190 nan 0.000 0.452 54 V N -0.142 119.671 119.914 -0.168 0.000 2.392 54 V HA -0.303 3.818 4.120 0.000 0.000 0.249 54 V C 2.392 178.422 176.094 -0.107 0.000 1.059 54 V CA 2.058 64.231 62.300 -0.212 0.000 1.051 54 V CB -0.755 30.885 31.823 -0.305 0.000 0.658 54 V HN 0.545 nan 8.190 nan 0.000 0.455 55 K N -1.132 119.144 120.400 -0.206 0.000 2.211 55 K HA -0.171 4.149 4.320 0.000 0.000 0.204 55 K C 1.703 178.052 176.600 -0.418 0.000 1.047 55 K CA 1.754 57.810 56.287 -0.385 0.000 0.935 55 K CB -0.187 31.973 32.500 -0.567 0.000 0.728 55 K HN 0.567 nan 8.250 nan 0.000 0.452 56 Y N -0.203 120.042 120.300 -0.091 0.000 2.444 56 Y HA 0.203 4.753 4.550 0.000 0.000 0.249 56 Y C 0.487 176.385 175.900 -0.004 0.000 1.134 56 Y CA -0.442 57.628 58.100 -0.050 0.000 1.261 56 Y CB 0.827 39.255 38.460 -0.053 0.000 1.143 56 Y HN -0.204 nan 8.280 nan 0.000 0.523 57 S N 3.182 118.969 115.700 0.145 0.000 2.580 57 S HA 0.181 4.652 4.470 0.000 0.000 0.274 57 S C -2.262 172.394 174.600 0.093 0.000 1.329 57 S CA -1.136 57.151 58.200 0.145 0.000 1.036 57 S CB 0.418 63.769 63.200 0.251 0.000 0.919 57 S HN 0.046 nan 8.310 nan 0.000 0.515 58 P HA 0.163 nan 4.420 nan 0.000 0.272 58 P C -0.776 176.557 177.300 0.056 0.000 1.230 58 P CA -0.573 62.555 63.100 0.047 0.000 0.788 58 P CB 0.454 32.174 31.700 0.033 0.000 0.949 59 K N 0.675 121.102 120.400 0.046 0.000 2.436 59 K HA 0.264 4.584 4.320 0.000 0.000 0.275 59 K C 1.530 178.170 176.600 0.067 0.000 0.999 59 K CA 0.886 57.206 56.287 0.056 0.000 0.980 59 K CB -0.725 31.797 32.500 0.038 0.000 0.919 59 K HN 0.903 nan 8.250 nan 0.000 0.484 60 G N 1.671 110.532 108.800 0.102 0.000 2.232 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 60 G C 0.274 175.244 174.900 0.116 0.000 0.996 60 G CA 0.177 45.354 45.100 0.128 0.000 0.626 60 G HN 0.559 nan 8.290 nan 0.000 0.509 61 T N 1.409 116.001 114.554 0.062 0.000 2.946 61 T HA 0.417 4.768 4.350 0.000 0.000 0.311 61 T C 0.474 175.117 174.700 -0.094 0.000 1.063 61 T CA 0.446 62.504 62.100 -0.070 0.000 1.139 61 T CB 1.991 70.766 68.868 -0.154 0.000 0.994 61 T HN 0.530 nan 8.240 nan 0.000 0.547 62 V N 5.111 124.906 119.914 -0.199 0.000 2.398 62 V HA 0.282 4.402 4.120 0.000 0.000 0.286 62 V C -0.046 175.895 176.094 -0.255 0.000 1.026 62 V CA -0.749 61.484 62.300 -0.111 0.000 0.868 62 V CB 1.036 32.783 31.823 -0.127 0.000 0.982 62 V HN 0.831 nan 8.190 nan 0.000 0.443 63 H N 3.612 122.740 119.070 0.096 0.000 2.638 63 H HA 0.440 4.996 4.556 0.000 0.000 0.317 63 H C -0.844 174.517 175.328 0.055 0.000 1.006 63 H CA -0.433 55.650 56.048 0.058 0.000 1.222 63 H CB 2.031 31.822 29.762 0.050 0.000 1.419 63 H HN 0.371 nan 8.280 nan 0.000 0.489 64 V N 3.064 123.055 119.914 0.127 0.000 2.383 64 V HA 0.448 4.568 4.120 0.000 0.000 0.275 64 V C 0.695 176.810 176.094 0.036 0.000 1.036 64 V CA -0.544 61.812 62.300 0.093 0.000 0.889 64 V CB 1.549 33.432 31.823 0.100 0.000 0.985 64 V HN 0.912 nan 8.190 nan 0.000 0.459 65 G N 3.387 112.170 108.800 -0.029 0.000 2.609 65 G HA2 0.610 4.570 3.960 0.000 0.000 0.308 65 G HA3 0.610 4.570 3.960 0.000 0.000 0.308 65 G C -1.256 173.531 174.900 -0.189 0.000 1.369 65 G CA -0.424 44.623 45.100 -0.088 0.000 0.958 65 G HN 0.547 nan 8.290 nan 0.000 0.499 66 V N 3.513 123.330 119.914 -0.162 0.000 2.380 66 V HA 0.331 4.452 4.120 0.000 0.000 0.272 66 V C -0.906 175.179 176.094 -0.015 0.000 1.011 66 V CA -0.501 61.723 62.300 -0.126 0.000 0.826 66 V CB 0.864 32.732 31.823 0.075 0.000 1.040 66 V HN 0.606 nan 8.190 nan 0.000 0.441 67 I N 2.959 123.531 120.570 0.004 0.000 2.464 67 I HA 0.476 4.646 4.170 0.000 0.000 0.277 67 I C -0.371 175.812 176.117 0.110 0.000 1.040 67 I CA 0.155 61.503 61.300 0.080 0.000 1.153 67 I CB 1.453 39.481 38.000 0.047 0.000 1.274 67 I HN 0.357 nan 8.210 nan 0.000 0.469 68 D N 7.242 127.753 120.400 0.186 0.000 2.456 68 D HA 0.386 5.026 4.640 0.000 0.000 0.287 68 D C -1.794 174.603 176.300 0.163 0.000 1.186 68 D CA -1.744 52.358 54.000 0.171 0.000 0.916 68 D CB 1.491 42.424 40.800 0.222 0.000 1.029 68 D HN 0.142 nan 8.370 nan 0.000 0.498 69 P HA 0.081 nan 4.420 nan 0.000 0.221 69 P C 1.108 178.399 177.300 -0.016 0.000 1.150 69 P CA 0.496 63.612 63.100 0.027 0.000 0.800 69 P CB 0.503 32.164 31.700 -0.065 0.000 0.787 70 G N -0.302 108.514 108.800 0.026 0.000 3.448 70 G HA2 0.116 4.076 3.960 0.000 0.000 0.261 70 G HA3 0.116 4.076 3.960 0.000 0.000 0.261 70 G C 0.017 174.928 174.900 0.018 0.000 1.173 70 G CA -0.143 44.968 45.100 0.019 0.000 0.835 70 G HN 0.251 nan 8.290 nan 0.000 0.534 71 V N 0.603 120.515 119.914 -0.004 0.000 2.644 71 V HA 0.380 4.501 4.120 0.000 0.000 0.305 71 V C 1.518 177.491 176.094 -0.202 0.000 1.053 71 V CA 1.940 64.163 62.300 -0.127 0.000 1.186 71 V CB 0.520 32.252 31.823 -0.151 0.000 0.895 71 V HN 1.209 nan 8.190 nan 0.000 0.490 72 G N 3.476 112.107 108.800 -0.283 0.000 2.199 72 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 72 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 72 G C 0.421 175.341 174.900 0.035 0.000 0.982 72 G CA 1.013 46.069 45.100 -0.074 0.000 0.632 72 G HN 1.670 nan 8.290 nan 0.000 0.529 73 T N -1.926 112.650 114.554 0.036 0.000 2.924 73 T HA 0.595 4.945 4.350 0.000 0.000 0.301 73 T C 1.121 175.867 174.700 0.076 0.000 1.120 73 T CA 0.707 62.836 62.100 0.048 0.000 0.940 73 T CB 0.766 69.654 68.868 0.034 0.000 1.591 73 T HN 0.005 nan 8.240 nan 0.000 0.578 74 E N -0.216 120.022 120.200 0.064 0.000 2.511 74 E HA 0.113 4.463 4.350 0.000 0.000 0.196 74 E C 0.615 177.265 176.600 0.083 0.000 1.066 74 E CA -0.034 56.407 56.400 0.069 0.000 0.871 74 E CB -0.579 29.152 29.700 0.052 0.000 0.863 74 E HN 0.633 nan 8.360 nan 0.000 0.520 75 R N 1.213 121.770 120.500 0.094 0.000 2.585 75 R HA 0.126 4.467 4.340 0.000 0.000 0.275 75 R C -0.146 176.241 176.300 0.146 0.000 1.018 75 R CA -0.026 56.141 56.100 0.112 0.000 1.072 75 R CB 0.373 30.744 30.300 0.117 0.000 0.953 75 R HN -0.117 nan 8.270 nan 0.000 0.419 76 R N 1.693 122.277 120.500 0.140 0.000 2.615 76 R HA 0.426 4.766 4.340 0.000 0.000 0.270 76 R C -0.422 176.019 176.300 0.234 0.000 1.081 76 R CA -0.166 56.029 56.100 0.158 0.000 1.154 76 R CB 1.163 31.539 30.300 0.127 0.000 1.063 76 R HN 0.800 nan 8.270 nan 0.000 0.519 77 A N 3.345 126.311 122.820 0.244 0.000 2.273 77 A HA 0.504 4.824 4.320 0.000 0.000 0.315 77 A C -0.049 177.724 177.584 0.316 0.000 1.256 77 A CA -0.774 51.493 52.037 0.383 0.000 0.851 77 A CB 0.251 19.334 19.000 0.138 0.000 1.172 77 A HN 0.767 nan 8.150 nan 0.000 0.508 78 I N -0.493 120.286 120.570 0.349 0.000 3.067 78 I HA 0.892 5.063 4.170 0.000 0.000 0.312 78 I C -1.101 175.198 176.117 0.302 0.000 1.073 78 I CA -1.269 60.196 61.300 0.274 0.000 1.016 78 I CB 2.230 40.347 38.000 0.195 0.000 1.227 78 I HN 0.198 nan 8.210 nan 0.000 0.456 79 V N 4.064 124.154 119.914 0.294 0.000 2.483 79 V HA 0.442 4.562 4.120 0.000 0.000 0.297 79 V C -0.225 176.043 176.094 0.291 0.000 1.027 79 V CA -0.319 62.174 62.300 0.321 0.000 0.855 79 V CB 1.745 33.778 31.823 0.349 0.000 0.995 79 V HN 0.511 nan 8.190 nan 0.000 0.424 80 I N 4.123 124.831 120.570 0.231 0.000 2.306 80 I HA 0.382 4.552 4.170 0.000 0.000 0.288 80 I C 0.302 176.459 176.117 0.068 0.000 1.036 80 I CA -0.178 61.201 61.300 0.133 0.000 1.221 80 I CB 1.241 39.290 38.000 0.082 0.000 1.385 80 I HN 0.654 nan 8.210 nan 0.000 0.472 81 E N 5.411 125.622 120.200 0.018 0.000 2.200 81 E HA 0.609 4.959 4.350 0.000 0.000 0.283 81 E C -0.179 176.244 176.600 -0.295 0.000 1.015 81 E CA -0.264 55.964 56.400 -0.286 0.000 0.819 81 E CB 1.323 31.022 29.700 -0.002 0.000 1.081 81 E HN 0.814 nan 8.360 nan 0.000 0.397 82 G N 2.769 111.289 108.800 -0.467 0.000 2.772 82 G HA2 0.005 3.966 3.960 0.000 0.000 0.284 82 G HA3 0.005 3.966 3.960 0.000 0.000 0.284 82 G C -0.211 174.553 174.900 -0.226 0.000 1.217 82 G CA -0.081 44.877 45.100 -0.236 0.000 0.831 82 G HN 0.624 nan 8.290 nan 0.000 0.523 83 D N -0.286 120.056 120.400 -0.097 0.000 2.378 83 D HA 0.049 4.689 4.640 0.000 0.000 0.227 83 D C 0.527 176.833 176.300 0.009 0.000 1.012 83 D CA 0.848 54.826 54.000 -0.035 0.000 0.905 83 D CB 0.447 41.242 40.800 -0.008 0.000 0.895 83 D HN 0.396 nan 8.370 nan 0.000 0.532 84 Q N -1.292 118.500 119.800 -0.013 0.000 2.482 84 Q HA 0.375 4.715 4.340 0.000 0.000 0.286 84 Q C -1.573 174.470 176.000 0.072 0.000 1.007 84 Q CA -0.817 55.063 55.803 0.130 0.000 0.801 84 Q CB 1.948 30.806 28.738 0.200 0.000 1.455 84 Q HN 0.036 nan 8.270 nan 0.000 0.398 85 Y N 0.383 120.775 120.300 0.153 0.000 2.487 85 Y HA 0.635 5.186 4.550 0.000 0.000 0.337 85 Y C -0.355 175.665 175.900 0.199 0.000 1.076 85 Y CA -0.682 57.505 58.100 0.145 0.000 1.115 85 Y CB 1.362 39.883 38.460 0.101 0.000 1.235 85 Y HN 0.327 nan 8.280 nan 0.000 0.468 86 L N 2.821 124.238 121.223 0.323 0.000 2.409 86 L HA 0.624 4.964 4.340 0.000 0.000 0.272 86 L C -1.404 175.608 176.870 0.238 0.000 0.980 86 L CA -0.980 54.004 54.840 0.239 0.000 0.826 86 L CB 1.923 44.066 42.059 0.140 0.000 1.268 86 L HN 0.274 nan 8.230 nan 0.000 0.407 87 V N 4.330 124.370 119.914 0.209 0.000 2.349 87 V HA 0.614 4.734 4.120 0.000 0.000 0.284 87 V C -0.140 176.028 176.094 0.123 0.000 1.014 87 V CA -0.516 61.926 62.300 0.237 0.000 0.826 87 V CB 1.773 33.750 31.823 0.256 0.000 1.009 87 V HN 0.559 nan 8.190 nan 0.000 0.431 88 V N 3.222 123.192 119.914 0.093 0.000 3.232 88 V HA 0.792 4.912 4.120 0.000 0.000 0.303 88 V C -2.938 173.107 176.094 -0.083 0.000 1.311 88 V CA -2.462 59.738 62.300 -0.166 0.000 1.061 88 V CB 2.643 34.426 31.823 -0.066 0.000 1.085 88 V HN 0.514 nan 8.190 nan 0.000 0.447 89 P HA 0.231 nan 4.420 nan 0.000 0.278 89 P C -0.935 176.432 177.300 0.111 0.000 1.238 89 P CA 0.220 63.382 63.100 0.104 0.000 0.794 89 P CB 0.922 32.659 31.700 0.061 0.000 0.955 90 D N 2.686 123.183 120.400 0.163 0.000 2.545 90 D HA -0.003 4.638 4.640 0.000 0.000 0.227 90 D C 0.315 176.669 176.300 0.090 0.000 1.150 90 D CA 0.137 54.206 54.000 0.115 0.000 1.046 90 D CB -1.141 39.731 40.800 0.120 0.000 1.098 90 D HN 0.249 nan 8.370 nan 0.000 0.502 91 N N 1.270 120.012 118.700 0.070 0.000 2.232 91 N HA 0.178 4.918 4.740 0.000 0.000 0.240 91 N C 1.111 176.650 175.510 0.048 0.000 1.307 91 N CA 0.013 53.099 53.050 0.060 0.000 0.859 91 N CB 0.493 39.017 38.487 0.063 0.000 1.260 91 N HN 0.221 nan 8.380 nan 0.000 0.501 92 G N 0.462 109.289 108.800 0.044 0.000 2.176 92 G HA2 -0.302 3.659 3.960 0.000 0.000 0.232 92 G HA3 -0.302 3.659 3.960 0.000 0.000 0.232 92 G C 0.661 175.582 174.900 0.035 0.000 0.986 92 G CA 0.287 45.410 45.100 0.039 0.000 0.643 92 G HN 0.345 nan 8.290 nan 0.000 0.522 93 L N 1.251 122.491 121.223 0.028 0.000 2.187 93 L HA 0.429 4.769 4.340 0.000 0.000 0.213 93 L C 2.675 179.553 176.870 0.014 0.000 1.100 93 L CA 3.100 57.950 54.840 0.017 0.000 0.765 93 L CB -0.503 41.553 42.059 -0.006 0.000 0.904 93 L HN 0.785 nan 8.230 nan 0.000 0.437 94 A N -2.268 120.563 122.820 0.019 0.000 2.208 94 A HA 0.019 4.339 4.320 0.000 0.000 0.209 94 A C 2.007 179.602 177.584 0.018 0.000 1.161 94 A CA 1.009 53.057 52.037 0.017 0.000 0.782 94 A CB -0.811 18.206 19.000 0.028 0.000 0.816 94 A HN 0.469 nan 8.150 nan 0.000 0.477 95 T N 1.114 115.683 114.554 0.025 0.000 2.565 95 T HA -0.245 4.105 4.350 0.000 0.000 0.265 95 T C 1.779 176.496 174.700 0.029 0.000 1.082 95 T CA 1.934 64.050 62.100 0.028 0.000 1.173 95 T CB -0.480 68.411 68.868 0.039 0.000 0.864 95 T HN 0.432 nan 8.240 nan 0.000 0.425 96 L N 0.712 121.965 121.223 0.050 0.000 2.056 96 L HA -0.047 4.293 4.340 0.000 0.000 0.207 96 L C -0.473 176.434 176.870 0.062 0.000 1.078 96 L CA 1.327 56.213 54.840 0.077 0.000 0.749 96 L CB -1.692 40.443 42.059 0.126 0.000 0.901 96 L HN 0.231 nan 8.230 nan 0.000 0.433 97 P HA -0.181 nan 4.420 nan 0.000 0.216 97 P C 1.950 179.258 177.300 0.012 0.000 1.150 97 P CA 1.305 64.419 63.100 0.023 0.000 0.837 97 P CB 0.047 31.721 31.700 -0.044 0.000 0.786 98 L N -0.695 120.519 121.223 -0.016 0.000 2.187 98 L HA -0.200 4.140 4.340 0.000 0.000 0.213 98 L C 2.031 178.839 176.870 -0.103 0.000 1.100 98 L CA 1.503 56.320 54.840 -0.039 0.000 0.765 98 L CB -0.743 41.300 42.059 -0.027 0.000 0.904 98 L HN 0.007 nan 8.230 nan 0.000 0.437 99 K N -0.916 119.370 120.400 -0.189 0.000 2.442 99 K HA -0.109 4.211 4.320 0.000 0.000 0.198 99 K C 0.717 176.900 176.600 -0.694 0.000 1.044 99 K CA 0.738 56.766 56.287 -0.432 0.000 0.948 99 K CB -0.027 32.145 32.500 -0.546 0.000 0.762 99 K HN 0.475 nan 8.250 nan 0.000 0.472 100 H N -1.049 117.992 119.070 -0.048 0.000 2.750 100 H HA 0.289 4.845 4.556 0.000 0.000 0.252 100 H C -0.429 174.866 175.328 -0.055 0.000 1.176 100 H CA -0.132 55.878 56.048 -0.062 0.000 0.987 100 H CB 0.555 30.265 29.762 -0.086 0.000 1.810 100 H HN -0.009 nan 8.280 nan 0.000 0.630 101 I N 2.504 123.077 120.570 0.004 0.000 2.499 101 I HA 0.147 4.317 4.170 0.000 0.000 0.288 101 I C -0.205 175.895 176.117 -0.028 0.000 1.048 101 I CA -0.931 60.367 61.300 -0.004 0.000 1.062 101 I CB 2.487 40.484 38.000 -0.004 0.000 1.238 101 I HN 0.014 nan 8.210 nan 0.000 0.426 102 K N 6.346 126.729 120.400 -0.029 0.000 2.263 102 K HA 0.496 4.816 4.320 0.000 0.000 0.282 102 K C -0.886 175.686 176.600 -0.047 0.000 1.089 102 K CA -0.564 55.701 56.287 -0.036 0.000 0.907 102 K CB 1.191 33.673 32.500 -0.030 0.000 1.148 102 K HN 0.286 nan 8.250 nan 0.000 0.470 103 V N 4.409 124.295 119.914 -0.048 0.000 2.585 103 V HA -0.036 4.085 4.120 0.000 0.000 0.296 103 V C 1.425 177.485 176.094 -0.056 0.000 1.035 103 V CA 0.060 62.327 62.300 -0.056 0.000 1.084 103 V CB 0.840 32.635 31.823 -0.046 0.000 0.953 103 V HN 0.982 nan 8.190 nan 0.000 0.483 104 K N 2.593 122.953 120.400 -0.066 0.000 2.240 104 K HA 0.224 4.544 4.320 0.000 0.000 0.202 104 K C 0.429 176.993 176.600 -0.060 0.000 1.053 104 K CA 0.443 56.699 56.287 -0.052 0.000 0.973 104 K CB 0.602 33.077 32.500 -0.042 0.000 0.924 104 K HN 0.703 nan 8.250 nan 0.000 0.477 105 S N -0.239 115.420 115.700 -0.067 0.000 2.596 105 S HA 0.506 4.977 4.470 0.000 0.000 0.270 105 S C -1.575 172.927 174.600 -0.163 0.000 1.155 105 S CA -0.883 57.224 58.200 -0.155 0.000 0.827 105 S CB 2.514 65.604 63.200 -0.184 0.000 1.130 105 S HN -0.019 nan 8.310 nan 0.000 0.467 106 V N 1.913 121.635 119.914 -0.321 0.000 2.709 106 V HA 0.617 4.737 4.120 0.000 0.000 0.308 106 V C -1.748 174.121 176.094 -0.374 0.000 1.062 106 V CA -0.554 61.638 62.300 -0.179 0.000 0.901 106 V CB 1.488 33.260 31.823 -0.086 0.000 1.003 106 V HN 0.902 nan 8.190 nan 0.000 0.425 107 Y N 1.211 121.532 120.300 0.035 0.000 2.570 107 Y HA 0.577 5.127 4.550 0.000 0.000 0.345 107 Y C 0.047 175.981 175.900 0.056 0.000 1.014 107 Y CA -0.852 57.262 58.100 0.023 0.000 1.063 107 Y CB 1.988 40.437 38.460 -0.018 0.000 1.272 107 Y HN 0.658 nan 8.280 nan 0.000 0.477 108 E N 2.407 122.739 120.200 0.219 0.000 2.145 108 E HA 0.439 4.790 4.350 0.000 0.000 0.270 108 E C -1.283 175.419 176.600 0.169 0.000 0.906 108 E CA -0.521 55.980 56.400 0.168 0.000 0.761 108 E CB 0.785 30.553 29.700 0.114 0.000 1.116 108 E HN 0.599 nan 8.360 nan 0.000 0.408 109 I N 5.617 126.296 120.570 0.182 0.000 2.598 109 I HA 0.044 4.215 4.170 0.000 0.000 0.284 109 I C 0.160 176.343 176.117 0.110 0.000 1.140 109 I CA 0.159 61.572 61.300 0.188 0.000 1.420 109 I CB 0.424 38.527 38.000 0.172 0.000 1.387 109 I HN 0.515 nan 8.210 nan 0.000 0.553 110 I N 9.257 129.898 120.570 0.120 0.000 2.291 110 I HA 0.169 4.339 4.170 0.000 0.000 0.290 110 I C -1.466 174.668 176.117 0.029 0.000 1.050 110 I CA -1.618 59.722 61.300 0.066 0.000 1.245 110 I CB 0.942 38.985 38.000 0.071 0.000 1.405 110 I HN 0.391 nan 8.210 nan 0.000 0.478 111 P HA -0.214 nan 4.420 nan 0.000 0.217 111 P C 0.761 178.015 177.300 -0.078 0.000 1.162 111 P CA 1.554 64.595 63.100 -0.097 0.000 0.901 111 P CB 0.203 31.837 31.700 -0.111 0.000 0.793 112 D N -1.220 119.154 120.400 -0.044 0.000 2.178 112 D HA -0.134 4.506 4.640 0.000 0.000 0.201 112 D C 1.816 178.095 176.300 -0.035 0.000 0.980 112 D CA 1.075 55.048 54.000 -0.045 0.000 0.842 112 D CB -0.297 40.485 40.800 -0.029 0.000 0.948 112 D HN 0.230 nan 8.370 nan 0.000 0.472 113 K N -0.107 120.303 120.400 0.017 0.000 2.167 113 K HA 0.009 4.330 4.320 0.000 0.000 0.203 113 K C 1.749 178.426 176.600 0.129 0.000 1.052 113 K CA 0.329 56.660 56.287 0.074 0.000 0.956 113 K CB 0.221 32.819 32.500 0.163 0.000 0.735 113 K HN 0.120 nan 8.250 nan 0.000 0.451 114 I N 1.096 121.704 120.570 0.065 0.000 2.315 114 I HA -0.203 3.968 4.170 0.000 0.000 0.248 114 I C 2.332 178.371 176.117 -0.130 0.000 1.117 114 I CA 1.213 62.493 61.300 -0.034 0.000 1.404 114 I CB -0.557 37.325 38.000 -0.196 0.000 1.071 114 I HN 0.163 nan 8.210 nan 0.000 0.419 115 R N 1.279 121.675 120.500 -0.174 0.000 2.193 115 R HA -0.157 4.183 4.340 0.000 0.000 0.229 115 R C 2.079 178.250 176.300 -0.214 0.000 1.110 115 R CA 1.108 57.062 56.100 -0.244 0.000 0.988 115 R CB 0.064 30.253 30.300 -0.186 0.000 0.871 115 R HN 0.270 nan 8.270 nan 0.000 0.458 116 K N -0.834 119.457 120.400 -0.182 0.000 2.211 116 K HA -0.098 4.222 4.320 0.000 0.000 0.203 116 K C 1.486 177.886 176.600 -0.334 0.000 1.050 116 K CA 1.168 57.297 56.287 -0.262 0.000 0.945 116 K CB 0.011 32.314 32.500 -0.329 0.000 0.732 116 K HN 0.147 nan 8.250 nan 0.000 0.451 117 F N 0.488 120.315 119.950 -0.205 0.000 2.317 117 F HA -0.107 4.420 4.527 0.000 0.000 0.293 117 F C 2.784 178.404 175.800 -0.301 0.000 1.085 117 F CA 1.257 59.125 58.000 -0.220 0.000 1.390 117 F CB -0.608 38.244 39.000 -0.246 0.000 1.077 117 F HN 0.062 nan 8.300 nan 0.000 0.517 118 T N -3.295 111.073 114.554 -0.310 0.000 2.770 118 T HA 0.256 4.607 4.350 0.000 0.000 0.258 118 T C 2.035 176.453 174.700 -0.471 0.000 1.039 118 T CA 1.131 62.792 62.100 -0.733 0.000 1.143 118 T CB -0.592 67.279 68.868 -1.661 0.000 0.866 118 T HN 0.417 nan 8.240 nan 0.000 0.428 119 G N 0.858 109.446 108.800 -0.353 0.000 2.194 119 G HA2 -0.144 3.816 3.960 0.000 0.000 0.236 119 G HA3 -0.144 3.816 3.960 0.000 0.000 0.236 119 G C -0.155 174.768 174.900 0.039 0.000 0.987 119 G CA 0.058 45.101 45.100 -0.096 0.000 0.635 119 G HN 0.989 nan 8.290 nan 0.000 0.520 120 W N 0.464 121.742 121.300 -0.037 0.000 2.719 120 W HA 0.849 5.509 4.660 0.000 0.000 0.352 120 W C -0.052 176.441 176.519 -0.042 0.000 1.085 120 W CA -1.820 55.503 57.345 -0.037 0.000 1.187 120 W CB 0.808 30.245 29.460 -0.039 0.000 1.417 120 W HN 0.245 nan 8.180 nan 0.000 0.557 121 E N 1.553 121.887 120.200 0.225 0.000 2.415 121 E HA 0.103 4.454 4.350 0.000 0.000 0.262 121 E C -0.555 176.135 176.600 0.151 0.000 1.038 121 E CA -0.270 56.200 56.400 0.116 0.000 0.921 121 E CB 0.538 30.302 29.700 0.106 0.000 0.950 121 E HN 0.541 nan 8.360 nan 0.000 0.438 122 I N 4.082 124.675 120.570 0.038 0.000 2.325 122 I HA 0.041 4.211 4.170 0.000 0.000 0.291 122 I C 0.748 176.918 176.117 0.089 0.000 1.019 122 I CA -0.397 60.917 61.300 0.023 0.000 1.302 122 I CB 1.154 39.087 38.000 -0.111 0.000 1.401 122 I HN 0.532 nan 8.210 nan 0.000 0.485 123 S N 3.857 119.649 115.700 0.154 0.000 2.626 123 S HA 0.217 4.687 4.470 0.000 0.000 0.257 123 S C 0.840 175.585 174.600 0.242 0.000 1.288 123 S CA -0.524 57.781 58.200 0.175 0.000 0.980 123 S CB 1.362 64.675 63.200 0.188 0.000 0.975 123 S HN 0.593 nan 8.310 nan 0.000 0.577 124 S N -0.240 115.560 115.700 0.166 0.000 2.497 124 S HA 0.111 4.581 4.470 0.000 0.000 0.218 124 S C 1.534 176.121 174.600 -0.022 0.000 1.023 124 S CA 0.382 58.658 58.200 0.127 0.000 0.913 124 S CB 0.049 63.291 63.200 0.072 0.000 0.800 124 S HN 0.961 nan 8.310 nan 0.000 0.505 125 T N -1.837 112.727 114.554 0.017 0.000 3.044 125 T HA 0.392 4.743 4.350 0.000 0.000 0.260 125 T C 0.084 174.785 174.700 0.001 0.000 1.019 125 T CA -0.329 61.742 62.100 -0.050 0.000 0.921 125 T CB -0.281 68.549 68.868 -0.064 0.000 1.053 125 T HN 0.328 nan 8.240 nan 0.000 0.533 126 F N 1.693 121.602 119.950 -0.068 0.000 2.646 126 F HA 0.368 4.896 4.527 0.001 0.000 0.336 126 F C 0.739 176.640 175.800 0.167 0.000 1.437 126 F CA -0.967 56.995 58.000 -0.063 0.000 1.142 126 F CB 0.584 39.488 39.000 -0.161 0.000 1.530 126 F HN 0.181 nan 8.300 nan 0.000 0.591 127 H N 1.111 120.355 119.070 0.290 0.000 2.495 127 H HA -0.055 4.502 4.556 0.000 0.000 0.287 127 H C 2.239 177.693 175.328 0.211 0.000 1.033 127 H CA 0.630 56.750 56.048 0.120 0.000 1.307 127 H CB 0.490 30.279 29.762 0.045 0.000 1.401 127 H HN 0.711 nan 8.280 nan 0.000 0.555 128 G N 0.998 110.188 108.800 0.649 0.000 2.442 128 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 128 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 128 G C 1.692 176.712 174.900 0.199 0.000 1.141 128 G CA 0.414 45.919 45.100 0.676 0.000 0.763 128 G HN 0.310 nan 8.290 nan 0.000 0.554 129 R N 0.006 120.276 120.500 -0.384 0.000 2.127 129 R HA 0.009 4.350 4.340 0.000 0.000 0.217 129 R C 1.082 177.342 176.300 -0.066 0.000 1.074 129 R CA 1.290 57.088 56.100 -0.503 0.000 0.991 129 R CB 0.090 29.573 30.300 -1.362 0.000 0.895 129 R HN 0.171 nan 8.270 nan 0.000 0.450 130 D N -0.791 119.587 120.400 -0.037 0.000 2.379 130 D HA 0.136 4.776 4.640 0.000 0.000 0.208 130 D C 1.322 177.516 176.300 -0.177 0.000 1.065 130 D CA 0.410 54.450 54.000 0.066 0.000 0.848 130 D CB 0.795 41.649 40.800 0.090 0.000 0.949 130 D HN 0.303 nan 8.370 nan 0.000 0.509 131 I N -1.417 119.013 120.570 -0.233 0.000 3.685 131 I HA 0.012 4.183 4.170 0.000 0.000 0.258 131 I C 1.218 177.147 176.117 -0.314 0.000 1.135 131 I CA -0.051 61.002 61.300 -0.411 0.000 1.436 131 I CB 0.220 37.788 38.000 -0.720 0.000 1.670 131 I HN -0.249 nan 8.210 nan 0.000 0.424 132 F N 1.828 121.797 119.950 0.032 0.000 2.075 132 F HA -0.064 4.464 4.527 0.000 0.000 0.297 132 F C 2.537 178.349 175.800 0.019 0.000 1.113 132 F CA 1.661 59.695 58.000 0.056 0.000 1.218 132 F CB -1.557 37.524 39.000 0.135 0.000 0.984 132 F HN 0.053 nan 8.300 nan 0.000 0.472 133 G N 0.600 109.530 108.800 0.218 0.000 2.514 133 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 133 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 133 G C -0.600 174.312 174.900 0.019 0.000 1.198 133 G CA 0.969 46.145 45.100 0.126 0.000 0.780 133 G HN 0.240 nan 8.290 nan 0.000 0.565 134 P HA -0.090 nan 4.420 nan 0.000 0.215 134 P C 2.289 179.396 177.300 -0.321 0.000 1.157 134 P CA 2.160 65.153 63.100 -0.180 0.000 0.874 134 P CB -0.206 31.332 31.700 -0.270 0.000 0.790 135 A N -0.232 122.385 122.820 -0.338 0.000 1.883 135 A HA -0.154 4.166 4.320 0.000 0.000 0.217 135 A C 2.520 179.979 177.584 -0.208 0.000 1.186 135 A CA 2.330 54.104 52.037 -0.438 0.000 0.624 135 A CB -1.948 16.967 19.000 -0.141 0.000 0.822 135 A HN 0.285 nan 8.150 nan 0.000 0.444 136 G N -0.691 108.069 108.800 -0.067 0.000 2.421 136 G HA2 -0.013 3.947 3.960 0.000 0.000 0.216 136 G HA3 -0.013 3.947 3.960 0.000 0.000 0.216 136 G C 1.771 176.602 174.900 -0.114 0.000 1.171 136 G CA 1.592 46.664 45.100 -0.046 0.000 0.775 136 G HN 0.865 nan 8.290 nan 0.000 0.543 137 A N 0.495 123.243 122.820 -0.119 0.000 1.902 137 A HA 0.074 4.394 4.320 0.000 0.000 0.217 137 A C 2.458 179.931 177.584 -0.185 0.000 1.181 137 A CA 1.350 53.312 52.037 -0.125 0.000 0.623 137 A CB -0.398 18.548 19.000 -0.091 0.000 0.818 137 A HN 0.366 nan 8.150 nan 0.000 0.443 138 L N -0.621 120.431 121.223 -0.285 0.000 2.017 138 L HA -0.170 4.171 4.340 0.000 0.000 0.208 138 L C 2.478 179.210 176.870 -0.231 0.000 1.073 138 L CA 1.335 55.968 54.840 -0.344 0.000 0.745 138 L CB -0.523 41.147 42.059 -0.649 0.000 0.894 138 L HN 0.372 nan 8.230 nan 0.000 0.432 139 I N -0.270 120.183 120.570 -0.196 0.000 2.286 139 I HA -0.270 3.901 4.170 0.000 0.000 0.248 139 I C 2.559 178.495 176.117 -0.302 0.000 1.115 139 I CA 1.059 62.200 61.300 -0.264 0.000 1.392 139 I CB -0.249 37.520 38.000 -0.385 0.000 1.065 139 I HN 0.274 nan 8.210 nan 0.000 0.418 140 E N 2.186 122.245 120.200 -0.235 0.000 2.153 140 E HA -0.238 4.112 4.350 0.000 0.000 0.194 140 E C 1.823 178.336 176.600 -0.145 0.000 0.988 140 E CA 1.395 57.685 56.400 -0.183 0.000 0.811 140 E CB -0.138 29.482 29.700 -0.134 0.000 0.746 140 E HN 0.564 nan 8.360 nan 0.000 0.466 141 K N -1.698 118.618 120.400 -0.140 0.000 2.437 141 K HA 0.249 4.569 4.320 0.000 0.000 0.198 141 K C 0.919 177.449 176.600 -0.117 0.000 1.024 141 K CA 0.564 56.786 56.287 -0.108 0.000 1.148 141 K CB 0.325 32.773 32.500 -0.087 0.000 0.860 141 K HN 0.146 nan 8.250 nan 0.000 0.515 142 G N 0.951 109.654 108.800 -0.161 0.000 2.179 142 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 142 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 142 G C -0.197 174.552 174.900 -0.250 0.000 0.990 142 G CA -0.160 44.825 45.100 -0.192 0.000 0.646 142 G HN 0.204 nan 8.290 nan 0.000 0.517 143 I N 2.024 122.477 120.570 -0.194 0.000 2.556 143 I HA 0.351 4.521 4.170 0.000 0.000 0.284 143 I C 0.972 176.986 176.117 -0.172 0.000 1.114 143 I CA -0.864 60.350 61.300 -0.142 0.000 1.418 143 I CB 0.384 38.303 38.000 -0.135 0.000 1.394 143 I HN 0.200 nan 8.210 nan 0.000 0.552 144 H N 7.436 126.464 119.070 -0.070 0.000 2.652 144 H HA 0.116 4.672 4.556 0.000 0.000 0.349 144 H C -1.490 173.590 175.328 -0.412 0.000 1.099 144 H CA -0.824 55.129 56.048 -0.159 0.000 1.417 144 H CB 0.267 29.955 29.762 -0.124 0.000 1.457 144 H HN 0.438 nan 8.280 nan 0.000 0.568 145 P HA -0.185 nan 4.420 nan 0.000 0.217 145 P C 0.702 177.212 177.300 -1.316 0.000 1.148 145 P CA 1.310 63.694 63.100 -1.194 0.000 0.828 145 P CB 0.294 31.398 31.700 -0.992 0.000 0.783 146 E N -0.359 119.311 120.200 -0.883 0.000 2.209 146 E HA -0.197 4.153 4.350 0.000 0.000 0.196 146 E C 1.868 178.297 176.600 -0.285 0.000 0.993 146 E CA 0.872 56.985 56.400 -0.478 0.000 0.819 146 E CB -0.714 28.870 29.700 -0.193 0.000 0.745 146 E HN 0.320 nan 8.360 nan 0.000 0.477 147 E N -0.032 120.023 120.200 -0.241 0.000 2.204 147 E HA -0.154 4.196 4.350 0.000 0.000 0.195 147 E C 1.016 177.725 176.600 0.181 0.000 0.990 147 E CA 0.943 57.373 56.400 0.050 0.000 0.821 147 E CB -0.035 29.823 29.700 0.262 0.000 0.750 147 E HN 0.547 nan 8.360 nan 0.000 0.477 148 F N -2.170 117.814 119.950 0.056 0.000 2.814 148 F HA 0.668 5.195 4.527 0.000 0.000 0.326 148 F C 0.441 176.251 175.800 0.016 0.000 1.159 148 F CA -0.600 57.441 58.000 0.069 0.000 1.234 148 F CB 0.571 39.605 39.000 0.056 0.000 1.016 148 F HN -0.129 nan 8.300 nan 0.000 0.510 149 G N 1.102 109.818 108.800 -0.139 0.000 2.559 149 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 149 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 149 G C -1.976 172.958 174.900 0.056 0.000 1.424 149 G CA -1.359 43.727 45.100 -0.024 0.000 0.786 149 G HN 0.422 nan 8.290 nan 0.000 0.485 150 R N -0.265 120.333 120.500 0.163 0.000 2.670 150 R HA 0.699 5.039 4.340 0.000 0.000 0.289 150 R C -0.345 176.077 176.300 0.203 0.000 0.965 150 R CA -0.870 55.339 56.100 0.181 0.000 0.899 150 R CB 2.459 32.812 30.300 0.089 0.000 1.173 150 R HN 0.554 nan 8.270 nan 0.000 0.456 151 E N 3.540 123.797 120.200 0.095 0.000 2.413 151 E HA 0.180 4.531 4.350 0.000 0.000 0.263 151 E C -0.392 176.126 176.600 -0.136 0.000 1.015 151 E CA -0.415 55.836 56.400 -0.250 0.000 0.916 151 E CB 0.604 30.110 29.700 -0.323 0.000 0.947 151 E HN 0.579 nan 8.360 nan 0.000 0.440 152 I N 0.347 120.815 120.570 -0.170 0.000 3.074 152 I HA 0.557 4.728 4.170 0.000 0.000 0.310 152 I C -2.628 173.431 176.117 -0.097 0.000 1.153 152 I CA -3.297 57.953 61.300 -0.083 0.000 0.993 152 I CB 2.053 40.037 38.000 -0.026 0.000 1.237 152 I HN 0.305 nan 8.210 nan 0.000 0.443 153 P HA 0.094 nan 4.420 nan 0.000 0.267 153 P C 0.998 178.272 177.300 -0.044 0.000 1.209 153 P CA -0.249 62.820 63.100 -0.051 0.000 0.763 153 P CB 0.987 32.669 31.700 -0.030 0.000 0.816 154 V N 3.032 122.915 119.914 -0.052 0.000 2.380 154 V HA -0.244 3.876 4.120 0.000 0.000 0.251 154 V C 1.619 177.702 176.094 -0.019 0.000 1.063 154 V CA 2.409 64.685 62.300 -0.039 0.000 1.055 154 V CB -0.993 30.805 31.823 -0.042 0.000 0.657 154 V HN 0.663 nan 8.190 nan 0.000 0.455 155 D N -0.220 120.170 120.400 -0.017 0.000 2.325 155 D HA -0.021 4.620 4.640 0.000 0.000 0.225 155 D C 1.732 178.032 176.300 -0.000 0.000 1.096 155 D CA 0.920 54.916 54.000 -0.007 0.000 0.844 155 D CB 0.082 40.877 40.800 -0.008 0.000 0.925 155 D HN 0.605 nan 8.370 nan 0.000 0.513 156 S N 0.296 115.995 115.700 -0.001 0.000 2.575 156 S HA 0.079 4.549 4.470 0.000 0.000 0.215 156 S C 1.176 175.787 174.600 0.018 0.000 0.966 156 S CA -0.763 57.441 58.200 0.007 0.000 0.911 156 S CB -0.661 62.541 63.200 0.004 0.000 0.780 156 S HN 0.473 nan 8.310 nan 0.000 0.514 157 I N -0.080 120.502 120.570 0.020 0.000 2.532 157 I HA 0.571 4.741 4.170 0.000 0.000 0.292 157 I C -0.049 176.086 176.117 0.031 0.000 1.014 157 I CA -1.265 60.054 61.300 0.032 0.000 1.340 157 I CB 1.151 39.172 38.000 0.036 0.000 1.422 157 I HN -0.200 nan 8.210 nan 0.000 0.528 158 V N 5.335 125.272 119.914 0.039 0.000 2.788 158 V HA 0.089 4.209 4.120 0.000 0.000 0.307 158 V C 0.484 176.597 176.094 0.033 0.000 1.069 158 V CA 0.157 62.479 62.300 0.037 0.000 1.173 158 V CB -0.012 31.837 31.823 0.043 0.000 0.925 158 V HN 0.722 nan 8.190 nan 0.000 0.492 159 K N 4.502 124.920 120.400 0.030 0.000 2.426 159 K HA 0.610 4.930 4.320 0.000 0.000 0.251 159 K C -0.957 175.663 176.600 0.032 0.000 0.941 159 K CA -0.699 55.606 56.287 0.029 0.000 0.808 159 K CB 2.609 35.123 32.500 0.025 0.000 1.265 159 K HN 0.418 nan 8.250 nan 0.000 0.432 160 L N 1.123 122.368 121.223 0.035 0.000 2.416 160 L HA 0.340 4.680 4.340 0.000 0.000 0.262 160 L C 0.277 177.170 176.870 0.038 0.000 1.093 160 L CA -0.905 53.957 54.840 0.037 0.000 0.801 160 L CB 0.670 42.754 42.059 0.042 0.000 1.191 160 L HN 0.572 nan 8.230 nan 0.000 0.459 161 N N 0.079 118.801 118.700 0.037 0.000 2.462 161 N HA 0.282 5.022 4.740 0.000 0.000 0.242 161 N C 0.140 175.676 175.510 0.043 0.000 1.010 161 N CA -0.430 52.643 53.050 0.040 0.000 0.939 161 N CB 1.057 39.566 38.487 0.037 0.000 1.127 161 N HN 0.422 nan 8.380 nan 0.000 0.509 162 V N -0.704 119.241 119.914 0.051 0.000 3.477 162 V HA 0.404 4.524 4.120 0.000 0.000 0.297 162 V C 0.218 176.353 176.094 0.068 0.000 1.433 162 V CA -0.246 62.087 62.300 0.055 0.000 1.052 162 V CB -0.130 31.734 31.823 0.067 0.000 0.895 162 V HN 0.392 nan 8.190 nan 0.000 0.438 163 E N 3.995 124.239 120.200 0.075 0.000 2.316 163 E HA 0.356 4.706 4.350 0.000 0.000 0.275 163 E C -2.437 174.228 176.600 0.109 0.000 1.029 163 E CA -1.718 54.740 56.400 0.096 0.000 0.871 163 E CB 1.074 30.828 29.700 0.091 0.000 1.022 163 E HN 0.407 nan 8.360 nan 0.000 0.418 164 P HA 0.254 nan 4.420 nan 0.000 0.288 164 P C -0.540 176.928 177.300 0.281 0.000 1.267 164 P CA -0.532 62.685 63.100 0.194 0.000 0.815 164 P CB 1.165 32.967 31.700 0.170 0.000 0.989 165 R N 1.527 122.165 120.500 0.230 0.000 2.668 165 R HA 0.680 5.020 4.340 0.000 0.000 0.279 165 R C -0.450 175.918 176.300 0.113 0.000 0.976 165 R CA -1.051 55.144 56.100 0.158 0.000 0.978 165 R CB 1.713 32.059 30.300 0.078 0.000 1.133 165 R HN 0.360 nan 8.270 nan 0.000 0.484 166 K N 1.328 121.669 120.400 -0.098 0.000 2.426 166 K HA 0.176 4.496 4.320 0.000 0.000 0.254 166 K C -1.127 175.325 176.600 -0.246 0.000 0.936 166 K CA -0.507 55.565 56.287 -0.358 0.000 0.801 166 K CB 1.728 33.656 32.500 -0.952 0.000 1.139 166 K HN 0.627 nan 8.250 nan 0.000 0.424 167 E N 3.077 123.160 120.200 -0.196 0.000 2.141 167 E HA 0.251 4.601 4.350 0.000 0.000 0.259 167 E C 0.363 176.875 176.600 -0.147 0.000 0.883 167 E CA -0.208 56.110 56.400 -0.136 0.000 0.744 167 E CB 1.581 31.235 29.700 -0.077 0.000 1.150 167 E HN 0.987 nan 8.360 nan 0.000 0.420 168 G N 4.927 113.638 108.800 -0.149 0.000 2.536 168 G HA2 -0.343 3.617 3.960 0.000 0.000 0.277 168 G HA3 -0.343 3.617 3.960 0.000 0.000 0.277 168 G C 0.388 175.178 174.900 -0.184 0.000 1.155 168 G CA 0.380 45.400 45.100 -0.132 0.000 0.960 168 G HN 0.662 nan 8.290 nan 0.000 0.544 169 D N 0.431 120.741 120.400 -0.150 0.000 2.402 169 D HA 0.302 4.943 4.640 0.000 0.000 0.216 169 D C 0.459 176.651 176.300 -0.179 0.000 1.128 169 D CA 0.298 54.200 54.000 -0.163 0.000 0.833 169 D CB 0.532 41.285 40.800 -0.079 0.000 0.971 169 D HN 0.458 nan 8.370 nan 0.000 0.503 170 V N 1.376 121.176 119.914 -0.189 0.000 2.398 170 V HA 0.265 4.385 4.120 0.000 0.000 0.286 170 V C -0.734 175.262 176.094 -0.162 0.000 1.026 170 V CA -0.810 61.426 62.300 -0.108 0.000 0.868 170 V CB 1.445 33.243 31.823 -0.043 0.000 0.982 170 V HN 0.083 nan 8.190 nan 0.000 0.443 171 W N 5.203 126.499 121.300 -0.007 0.000 2.351 171 W HA 0.574 5.234 4.660 0.000 0.000 0.311 171 W C 0.058 176.576 176.519 -0.001 0.000 1.168 171 W CA -0.401 56.941 57.345 -0.006 0.000 1.200 171 W CB 0.969 30.416 29.460 -0.021 0.000 1.221 171 W HN 0.371 nan 8.180 nan 0.000 0.519 172 I N 6.021 126.759 120.570 0.280 0.000 2.310 172 I HA 0.221 4.391 4.170 0.000 0.000 0.287 172 I C -0.406 175.823 176.117 0.186 0.000 1.073 172 I CA -0.458 60.947 61.300 0.175 0.000 1.216 172 I CB -0.021 38.044 38.000 0.108 0.000 1.415 172 I HN 0.139 nan 8.210 nan 0.000 0.480 173 L N 6.155 127.462 121.223 0.140 0.000 2.325 173 L HA 0.534 4.874 4.340 0.000 0.000 0.278 173 L C -0.079 176.812 176.870 0.035 0.000 1.023 173 L CA -0.787 54.095 54.840 0.071 0.000 0.811 173 L CB 1.910 43.977 42.059 0.013 0.000 1.249 173 L HN 0.479 nan 8.230 nan 0.000 0.431 174 K N 1.307 121.709 120.400 0.004 0.000 2.123 174 K HA 0.478 4.798 4.320 0.000 0.000 0.259 174 K C -0.984 175.580 176.600 -0.061 0.000 0.960 174 K CA -0.660 55.619 56.287 -0.014 0.000 0.872 174 K CB 1.885 34.379 32.500 -0.009 0.000 1.079 174 K HN 0.343 nan 8.250 nan 0.000 0.440 175 V N 7.035 126.912 119.914 -0.062 0.000 2.370 175 V HA 0.050 4.170 4.120 0.000 0.000 0.257 175 V C 1.099 177.111 176.094 -0.137 0.000 1.064 175 V CA -0.034 62.202 62.300 -0.107 0.000 0.975 175 V CB -0.186 31.584 31.823 -0.087 0.000 1.067 175 V HN 0.751 nan 8.190 nan 0.000 0.485 176 I N 2.062 122.504 120.570 -0.214 0.000 3.793 176 I HA 0.371 4.541 4.170 0.000 0.000 0.315 176 I C 0.240 176.193 176.117 -0.274 0.000 1.275 176 I CA 0.367 61.529 61.300 -0.229 0.000 1.214 176 I CB 0.020 37.845 38.000 -0.291 0.000 1.018 176 I HN 0.504 nan 8.210 nan 0.000 0.439 177 Y N 0.945 120.949 120.300 -0.493 0.000 2.598 177 Y HA 0.606 5.156 4.550 0.001 0.000 0.333 177 Y C -2.127 173.576 175.900 -0.329 0.000 1.196 177 Y CA -1.810 55.983 58.100 -0.511 0.000 1.145 177 Y CB 1.160 38.951 38.460 -1.115 0.000 1.349 177 Y HN -0.025 nan 8.280 nan 0.000 0.469 178 I N 5.391 125.217 120.570 -1.240 0.000 2.571 178 I HA 0.291 4.461 4.170 0.000 0.000 0.289 178 I C -1.263 174.177 176.117 -1.128 0.000 1.115 178 I CA -0.830 59.950 61.300 -0.868 0.000 1.045 178 I CB 1.893 39.634 38.000 -0.431 0.000 1.238 178 I HN 0.662 nan 8.210 nan 0.000 0.424 179 D N 2.802 122.789 120.400 -0.689 0.000 2.466 179 D HA 0.162 4.802 4.640 0.000 0.000 0.262 179 D C 0.345 176.524 176.300 -0.203 0.000 1.177 179 D CA -0.409 53.405 54.000 -0.311 0.000 1.035 179 D CB 0.726 41.575 40.800 0.082 0.000 1.105 179 D HN 0.449 nan 8.370 nan 0.000 0.551 180 D N -1.447 118.818 120.400 -0.226 0.000 2.309 180 D HA -0.067 4.573 4.640 0.000 0.000 0.212 180 D C 0.845 176.921 176.300 -0.374 0.000 0.968 180 D CA 0.914 54.712 54.000 -0.336 0.000 0.882 180 D CB -0.267 40.265 40.800 -0.447 0.000 0.918 180 D HN 0.279 nan 8.370 nan 0.000 0.503 181 F N -0.729 119.174 119.950 -0.079 0.000 2.743 181 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 181 F C 2.133 177.872 175.800 -0.103 0.000 1.131 181 F CA 0.426 58.367 58.000 -0.098 0.000 1.426 181 F CB 0.158 39.081 39.000 -0.129 0.000 1.116 181 F HN 0.022 nan 8.300 nan 0.000 0.583 182 G N -0.115 108.700 108.800 0.026 0.000 2.175 182 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 182 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 182 G C 0.107 174.989 174.900 -0.029 0.000 0.982 182 G CA -0.304 44.775 45.100 -0.035 0.000 0.641 182 G HN 0.254 nan 8.290 nan 0.000 0.527 183 N N 0.396 119.116 118.700 0.033 0.000 2.458 183 N HA 0.314 5.054 4.740 0.000 0.000 0.258 183 N C 0.324 175.806 175.510 -0.047 0.000 1.219 183 N CA 0.389 53.465 53.050 0.043 0.000 0.902 183 N CB 1.584 40.160 38.487 0.149 0.000 1.076 183 N HN 0.186 nan 8.380 nan 0.000 0.455 184 V N 3.696 123.579 119.914 -0.051 0.000 2.427 184 V HA 0.409 4.529 4.120 0.000 0.000 0.286 184 V C 0.607 176.657 176.094 -0.072 0.000 1.034 184 V CA -0.621 61.617 62.300 -0.104 0.000 0.893 184 V CB 1.079 32.840 31.823 -0.103 0.000 0.982 184 V HN 0.451 nan 8.190 nan 0.000 0.452 185 I N 5.829 126.321 120.570 -0.130 0.000 2.389 185 I HA 0.428 4.598 4.170 0.000 0.000 0.288 185 I C -0.495 175.518 176.117 -0.172 0.000 0.999 185 I CA -0.345 60.891 61.300 -0.106 0.000 1.129 185 I CB 1.523 39.439 38.000 -0.140 0.000 1.288 185 I HN 0.354 nan 8.210 nan 0.000 0.444 186 L N 5.737 126.898 121.223 -0.103 0.000 2.343 186 L HA 0.355 4.695 4.340 0.000 0.000 0.275 186 L C 0.868 177.642 176.870 -0.159 0.000 1.056 186 L CA -0.847 53.919 54.840 -0.123 0.000 0.804 186 L CB 0.949 42.957 42.059 -0.084 0.000 1.203 186 L HN 0.632 nan 8.230 nan 0.000 0.440 187 N N 2.704 121.299 118.700 -0.174 0.000 2.683 187 N HA 0.034 4.774 4.740 0.000 0.000 0.256 187 N C -0.849 174.677 175.510 0.027 0.000 1.270 187 N CA -0.108 52.849 53.050 -0.155 0.000 0.954 187 N CB 0.009 38.431 38.487 -0.107 0.000 1.289 187 N HN 0.352 nan 8.380 nan 0.000 0.508 188 L N 0.784 122.039 121.223 0.053 0.000 2.333 188 L HA 0.482 4.822 4.340 0.000 0.000 0.280 188 L C -0.550 176.458 176.870 0.231 0.000 1.004 188 L CA -0.536 54.260 54.840 -0.074 0.000 0.820 188 L CB 1.271 43.030 42.059 -0.499 0.000 1.247 188 L HN 0.381 nan 8.230 nan 0.000 0.416 189 E N 2.766 123.103 120.200 0.228 0.000 2.433 189 E HA 0.512 4.862 4.350 0.000 0.000 0.273 189 E C -0.820 175.869 176.600 0.148 0.000 0.950 189 E CA -1.047 55.491 56.400 0.231 0.000 0.796 189 E CB 0.869 30.576 29.700 0.011 0.000 1.330 189 E HN 0.439 nan 8.360 nan 0.000 0.455 190 N N -0.171 118.522 118.700 -0.012 0.000 2.725 190 N HA -0.197 4.543 4.740 0.000 0.000 0.251 190 N C -1.406 174.103 175.510 -0.002 0.000 1.031 190 N CA 1.314 54.328 53.050 -0.060 0.000 0.720 190 N CB -1.856 36.628 38.487 -0.005 0.000 0.930 190 N HN 0.570 nan 8.380 nan 0.000 0.543 191 Y N -1.688 118.584 120.300 -0.046 0.000 2.528 191 Y HA 0.727 5.277 4.550 0.001 0.000 0.335 191 Y C 0.356 176.234 175.900 -0.037 0.000 1.093 191 Y CA -1.346 56.727 58.100 -0.045 0.000 1.134 191 Y CB 0.984 39.364 38.460 -0.133 0.000 1.253 191 Y HN -0.154 nan 8.280 nan 0.000 0.478 192 E N 1.709 121.984 120.200 0.125 0.000 2.289 192 E HA 0.067 4.417 4.350 0.000 0.000 0.278 192 E C -0.766 175.850 176.600 0.028 0.000 1.032 192 E CA -0.651 55.762 56.400 0.021 0.000 0.854 192 E CB 1.349 31.078 29.700 0.049 0.000 1.046 192 E HN 0.636 nan 8.360 nan 0.000 0.409 193 K N 5.081 125.435 120.400 -0.077 0.000 2.405 193 K HA -0.020 4.300 4.320 0.000 0.000 0.273 193 K C -1.944 174.555 176.600 -0.169 0.000 1.116 193 K CA -0.656 55.552 56.287 -0.131 0.000 1.155 193 K CB 0.154 32.644 32.500 -0.017 0.000 0.858 193 K HN 0.245 nan 8.250 nan 0.000 0.477 194 P HA 0.180 nan 4.420 nan 0.000 0.279 194 P C -0.501 176.709 177.300 -0.150 0.000 1.276 194 P CA -0.443 62.511 63.100 -0.243 0.000 0.801 194 P CB 1.029 32.562 31.700 -0.278 0.000 1.127 195 R N -1.108 119.381 120.500 -0.020 0.000 2.195 195 R HA 0.230 4.570 4.340 0.000 0.000 0.197 195 R C 0.256 176.615 176.300 0.098 0.000 0.990 195 R CA 0.707 56.846 56.100 0.063 0.000 1.048 195 R CB 0.236 30.564 30.300 0.046 0.000 0.997 195 R HN 0.464 nan 8.270 nan 0.000 0.502 196 T N 0.436 115.027 114.554 0.062 0.000 2.956 196 T HA 0.376 4.726 4.350 0.000 0.000 0.312 196 T C -1.296 173.438 174.700 0.057 0.000 1.151 196 T CA -0.520 61.626 62.100 0.078 0.000 1.024 196 T CB 2.946 71.849 68.868 0.058 0.000 1.140 196 T HN -0.258 nan 8.240 nan 0.000 0.473 197 V N 2.587 122.548 119.914 0.079 0.000 2.409 197 V HA 0.489 4.610 4.120 0.000 0.000 0.291 197 V C -0.040 176.090 176.094 0.061 0.000 1.020 197 V CA -0.720 61.614 62.300 0.058 0.000 0.848 197 V CB 1.623 33.489 31.823 0.073 0.000 0.990 197 V HN 0.860 nan 8.190 nan 0.000 0.430 198 E N 4.705 124.943 120.200 0.062 0.000 2.133 198 E HA 0.486 4.836 4.350 0.000 0.000 0.274 198 E C -1.186 175.469 176.600 0.093 0.000 0.930 198 E CA -0.648 55.795 56.400 0.072 0.000 0.770 198 E CB 1.293 31.031 29.700 0.064 0.000 1.104 198 E HN 0.636 nan 8.360 nan 0.000 0.403 199 L N 7.196 128.491 121.223 0.120 0.000 2.315 199 L HA 0.203 4.543 4.340 0.000 0.000 0.278 199 L C 1.301 178.303 176.870 0.220 0.000 1.088 199 L CA -0.315 54.642 54.840 0.196 0.000 0.899 199 L CB 0.386 42.583 42.059 0.230 0.000 1.277 199 L HN 0.705 nan 8.230 nan 0.000 0.431 200 L N 1.226 122.529 121.223 0.134 0.000 2.043 200 L HA -0.227 4.113 4.340 0.000 0.000 0.212 200 L C 1.707 178.579 176.870 0.003 0.000 1.075 200 L CA 1.258 56.139 54.840 0.067 0.000 0.752 200 L CB -0.352 41.730 42.059 0.038 0.000 0.891 200 L HN 0.650 nan 8.230 nan 0.000 0.432 201 D N -0.297 120.064 120.400 -0.065 0.000 2.309 201 D HA -0.141 4.499 4.640 0.000 0.000 0.212 201 D C 1.535 177.432 176.300 -0.672 0.000 0.968 201 D CA 1.440 55.200 54.000 -0.399 0.000 0.882 201 D CB 0.038 40.473 40.800 -0.609 0.000 0.918 201 D HN 0.417 nan 8.370 nan 0.000 0.503 202 F N -0.503 119.452 119.950 0.008 0.000 2.706 202 F HA 0.187 4.714 4.527 -0.001 0.000 0.313 202 F C 0.292 176.098 175.800 0.009 0.000 1.096 202 F CA -0.522 57.482 58.000 0.007 0.000 1.219 202 F CB -0.318 38.686 39.000 0.007 0.000 1.051 202 F HN -0.261 nan 8.300 nan 0.000 0.568 203 N N 1.472 120.254 118.700 0.137 0.000 2.727 203 N HA -0.205 4.536 4.740 0.000 0.000 0.249 203 N C -0.943 174.634 175.510 0.111 0.000 1.048 203 N CA 0.149 53.257 53.050 0.095 0.000 0.714 203 N CB -1.214 37.309 38.487 0.059 0.000 0.959 203 N HN 0.240 nan 8.380 nan 0.000 0.544 204 L N 0.520 121.829 121.223 0.143 0.000 2.307 204 L HA 0.440 4.781 4.340 0.000 0.000 0.284 204 L C 0.464 177.378 176.870 0.074 0.000 1.023 204 L CA -0.612 54.287 54.840 0.098 0.000 0.810 204 L CB 1.378 43.487 42.059 0.083 0.000 1.231 204 L HN 0.093 nan 8.230 nan 0.000 0.423 205 R N 4.902 125.435 120.500 0.055 0.000 2.246 205 R HA 0.599 4.939 4.340 0.000 0.000 0.332 205 R C -1.154 175.173 176.300 0.045 0.000 0.974 205 R CA -0.542 55.588 56.100 0.051 0.000 0.837 205 R CB 1.243 31.570 30.300 0.044 0.000 1.145 205 R HN 0.488 nan 8.270 nan 0.000 0.467 206 L N 4.692 125.945 121.223 0.050 0.000 2.325 206 L HA 0.562 4.902 4.340 0.000 0.000 0.278 206 L C -2.057 174.856 176.870 0.071 0.000 1.023 206 L CA -2.416 52.454 54.840 0.049 0.000 0.811 206 L CB 1.971 44.055 42.059 0.041 0.000 1.249 206 L HN 0.326 nan 8.230 nan 0.000 0.431 207 P HA 0.026 nan 4.420 nan 0.000 0.280 207 P C -1.439 175.932 177.300 0.117 0.000 1.244 207 P CA -0.225 62.924 63.100 0.082 0.000 0.784 207 P CB 0.681 32.409 31.700 0.047 0.000 0.913 208 Y N 4.513 124.821 120.300 0.014 0.000 2.594 208 Y HA 0.343 4.893 4.550 0.000 0.000 0.342 208 Y C -0.491 175.413 175.900 0.007 0.000 1.010 208 Y CA -0.119 57.992 58.100 0.018 0.000 1.270 208 Y CB -0.089 38.396 38.460 0.042 0.000 1.125 208 Y HN 0.208 nan 8.280 nan 0.000 0.513 209 L N 3.665 124.739 121.223 -0.247 0.000 2.298 209 L HA 0.396 4.736 4.340 0.000 0.000 0.268 209 L C 1.117 177.777 176.870 -0.349 0.000 1.010 209 L CA -1.033 53.676 54.840 -0.219 0.000 0.812 209 L CB 1.282 43.265 42.059 -0.127 0.000 1.331 209 L HN 0.377 nan 8.230 nan 0.000 0.450 210 E N -0.113 119.951 120.200 -0.228 0.000 2.107 210 E HA -0.019 4.332 4.350 0.000 0.000 0.191 210 E C 0.385 176.821 176.600 -0.273 0.000 0.982 210 E CA 0.820 57.086 56.400 -0.223 0.000 0.809 210 E CB 0.342 29.963 29.700 -0.131 0.000 0.756 210 E HN 0.611 nan 8.360 nan 0.000 0.459 211 T N -2.049 112.342 114.554 -0.273 0.000 2.802 211 T HA 0.242 4.592 4.350 0.000 0.000 0.311 211 T C 0.212 174.725 174.700 -0.312 0.000 1.405 211 T CA -0.695 61.179 62.100 -0.377 0.000 1.016 211 T CB 0.188 68.919 68.868 -0.228 0.000 1.352 211 T HN -0.146 nan 8.240 nan 0.000 0.498 212 Y N 1.728 121.976 120.300 -0.087 0.000 2.062 212 Y HA -0.090 4.460 4.550 0.000 0.000 0.276 212 Y C 2.630 178.489 175.900 -0.068 0.000 1.189 212 Y CA 2.106 60.155 58.100 -0.085 0.000 1.130 212 Y CB -1.065 37.329 38.460 -0.109 0.000 0.959 212 Y HN 0.761 nan 8.280 nan 0.000 0.499 213 G N -0.187 108.668 108.800 0.091 0.000 2.586 213 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 213 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 213 G C 1.331 176.235 174.900 0.006 0.000 1.128 213 G CA 0.458 45.581 45.100 0.038 0.000 0.774 213 G HN 0.410 nan 8.290 nan 0.000 0.543 214 L N 0.450 121.663 121.223 -0.017 0.000 2.610 214 L HA 0.156 4.497 4.340 0.000 0.000 0.232 214 L C 0.868 177.730 176.870 -0.013 0.000 1.149 214 L CA -0.174 54.651 54.840 -0.025 0.000 0.872 214 L CB -0.434 41.594 42.059 -0.050 0.000 0.992 214 L HN 0.241 nan 8.230 nan 0.000 0.447 215 V N -5.701 114.212 119.914 -0.002 0.000 3.158 215 V HA 0.513 4.633 4.120 0.000 0.000 0.311 215 V C -0.180 175.919 176.094 0.008 0.000 1.181 215 V CA -1.194 61.108 62.300 0.003 0.000 1.054 215 V CB 2.009 33.835 31.823 0.005 0.000 1.085 215 V HN -0.208 nan 8.190 nan 0.000 0.446 216 E N 1.023 121.227 120.200 0.007 0.000 2.373 216 E HA 0.205 4.555 4.350 0.000 0.000 0.263 216 E C -0.333 176.270 176.600 0.006 0.000 1.073 216 E CA -0.341 56.062 56.400 0.006 0.000 0.894 216 E CB 0.885 30.587 29.700 0.004 0.000 1.008 216 E HN 0.718 nan 8.360 nan 0.000 0.420 217 K N 0.352 120.753 120.400 0.002 0.000 2.436 217 K HA 0.094 4.414 4.320 0.000 0.000 0.282 217 K C 0.734 177.332 176.600 -0.002 0.000 1.044 217 K CA 1.009 57.295 56.287 -0.002 0.000 1.028 217 K CB -0.206 32.290 32.500 -0.005 0.000 0.919 217 K HN 0.678 nan 8.250 nan 0.000 0.474 218 G N 3.012 111.810 108.800 -0.003 0.000 2.238 218 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 218 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 218 G C -0.060 174.839 174.900 -0.002 0.000 0.996 218 G CA -0.035 45.062 45.100 -0.004 0.000 0.632 218 G HN 0.654 nan 8.290 nan 0.000 0.503 222 A N 1.176 123.993 122.820 -0.005 0.000 2.355 222 A HA 0.983 5.304 4.320 0.000 0.000 0.324 222 A C -1.189 176.285 177.584 -0.184 0.000 1.117 222 A CA -0.588 51.457 52.037 0.014 0.000 0.785 222 A CB 1.435 20.543 19.000 0.179 0.000 1.254 222 A HN 0.689 nan 8.150 nan 0.000 0.453 223 L N 0.977 122.064 121.223 -0.227 0.000 2.479 223 L HA 0.593 4.933 4.340 0.000 0.000 0.255 223 L C -2.053 174.652 176.870 -0.276 0.000 1.026 223 L CA -1.436 53.115 54.840 -0.481 0.000 0.842 223 L CB 1.379 43.223 42.059 -0.358 0.000 1.444 223 L HN 0.414 nan 8.230 nan 0.000 0.409 224 P HA 0.041 nan 4.420 nan 0.000 0.229 224 P C 0.664 178.026 177.300 0.103 0.000 1.160 224 P CA 1.285 64.449 63.100 0.107 0.000 0.777 224 P CB 0.509 32.240 31.700 0.052 0.000 0.814 225 G N 0.686 109.489 108.800 0.005 0.000 2.645 225 G HA2 -0.197 3.764 3.960 0.000 0.000 0.239 225 G HA3 -0.197 3.764 3.960 0.000 0.000 0.239 225 G C 0.380 175.316 174.900 0.059 0.000 1.331 225 G CA 0.310 45.459 45.100 0.081 0.000 0.890 225 G HN 0.415 nan 8.290 nan 0.000 0.572 226 S N -2.095 113.678 115.700 0.122 0.000 2.900 226 S HA 0.437 4.907 4.470 0.000 0.000 0.253 226 S C 0.541 174.922 174.600 -0.365 0.000 1.029 226 S CA 0.759 58.901 58.200 -0.096 0.000 1.096 226 S CB 0.417 63.535 63.200 -0.136 0.000 1.067 226 S HN 0.933 nan 8.310 nan 0.000 0.610 227 H N 1.628 120.789 119.070 0.152 0.000 2.916 227 H HA 0.354 4.911 4.556 0.000 0.000 0.262 227 H C -0.623 174.718 175.328 0.022 0.000 1.178 227 H CA -0.184 55.955 56.048 0.152 0.000 1.090 227 H CB 0.396 30.351 29.762 0.321 0.000 1.657 227 H HN 0.195 nan 8.280 nan 0.000 0.601 228 D N -0.272 120.160 120.400 0.053 0.000 2.907 228 D HA -0.228 4.412 4.640 0.000 0.000 0.226 228 D C -0.977 175.246 176.300 -0.128 0.000 1.141 228 D CA 0.873 54.821 54.000 -0.087 0.000 0.779 228 D CB -1.695 38.976 40.800 -0.215 0.000 1.095 228 D HN 0.381 nan 8.370 nan 0.000 0.430 229 Y N -0.719 119.742 120.300 0.268 0.000 2.524 229 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 229 Y C 0.168 176.224 175.900 0.261 0.000 1.005 229 Y CA -1.287 56.974 58.100 0.268 0.000 1.025 229 Y CB 1.081 39.702 38.460 0.268 0.000 1.275 229 Y HN -0.054 nan 8.280 nan 0.000 0.460 230 L N 2.968 124.412 121.223 0.369 0.000 2.513 230 L HA 0.169 4.510 4.340 0.000 0.000 0.272 230 L C 0.010 176.975 176.870 0.158 0.000 1.187 230 L CA 0.354 55.308 54.840 0.190 0.000 0.895 230 L CB 0.074 42.060 42.059 -0.122 0.000 1.147 230 L HN 0.741 nan 8.230 nan 0.000 0.483 231 E N 5.336 125.626 120.200 0.150 0.000 2.187 231 E HA 0.406 4.756 4.350 0.000 0.000 0.268 231 E C -1.385 175.247 176.600 0.053 0.000 0.896 231 E CA -0.842 55.621 56.400 0.104 0.000 0.766 231 E CB 1.127 30.906 29.700 0.132 0.000 1.142 231 E HN 0.549 nan 8.360 nan 0.000 0.408 232 I N 3.323 123.910 120.570 0.028 0.000 2.339 232 I HA 0.563 4.733 4.170 0.000 0.000 0.290 232 I C 0.073 176.203 176.117 0.021 0.000 0.994 232 I CA -0.448 60.855 61.300 0.004 0.000 1.191 232 I CB 0.495 38.472 38.000 -0.039 0.000 1.343 232 I HN 0.588 nan 8.210 nan 0.000 0.458 233 A N 6.145 128.991 122.820 0.043 0.000 2.530 233 A HA 0.891 5.211 4.320 0.000 0.000 0.288 233 A C -1.339 176.281 177.584 0.060 0.000 1.172 233 A CA -0.555 51.536 52.037 0.089 0.000 0.733 233 A CB 2.031 21.189 19.000 0.264 0.000 1.320 233 A HN 0.317 nan 8.150 nan 0.000 0.419 234 V N 1.972 121.917 119.914 0.051 0.000 2.483 234 V HA 0.283 4.403 4.120 0.000 0.000 0.297 234 V C 0.245 176.351 176.094 0.020 0.000 1.027 234 V CA -0.812 61.501 62.300 0.022 0.000 0.855 234 V CB 1.365 33.182 31.823 -0.009 0.000 0.995 234 V HN 1.004 nan 8.190 nan 0.000 0.424 238 S N -0.533 115.159 115.700 -0.012 0.000 2.448 238 S HA 0.580 5.051 4.470 0.000 0.000 0.320 238 S C 1.251 175.830 174.600 -0.035 0.000 1.071 238 S CA 0.580 58.770 58.200 -0.015 0.000 1.113 238 S CB 0.949 64.137 63.200 -0.020 0.000 0.972 238 S HN 1.619 nan 8.310 nan 0.000 0.465 239 A N 5.092 127.888 122.820 -0.039 0.000 1.929 239 A HA 0.199 4.520 4.320 0.000 0.000 0.216 239 A C 2.268 179.793 177.584 -0.099 0.000 1.176 239 A CA 1.485 53.481 52.037 -0.069 0.000 0.628 239 A CB -1.084 17.881 19.000 -0.060 0.000 0.816 239 A HN 1.122 nan 8.150 nan 0.000 0.444 240 A N -0.344 122.424 122.820 -0.088 0.000 1.972 240 A HA -0.119 4.201 4.320 0.000 0.000 0.219 240 A C 1.892 179.432 177.584 -0.074 0.000 1.169 240 A CA 2.034 54.015 52.037 -0.094 0.000 0.635 240 A CB -0.423 18.517 19.000 -0.100 0.000 0.810 240 A HN 0.540 nan 8.150 nan 0.000 0.446 241 E N 0.183 120.346 120.200 -0.060 0.000 2.023 241 E HA -0.192 4.158 4.350 0.000 0.000 0.196 241 E C 2.262 178.838 176.600 -0.040 0.000 1.003 241 E CA 1.810 58.184 56.400 -0.043 0.000 0.809 241 E CB -0.173 29.506 29.700 -0.035 0.000 0.755 241 E HN 0.605 nan 8.360 nan 0.000 0.449 242 R N -0.246 120.220 120.500 -0.056 0.000 2.070 242 R HA -0.052 4.288 4.340 0.000 0.000 0.232 242 R C 2.602 178.856 176.300 -0.076 0.000 1.138 242 R CA 1.574 57.640 56.100 -0.057 0.000 0.936 242 R CB -0.667 29.588 30.300 -0.074 0.000 0.839 242 R HN 0.236 nan 8.270 nan 0.000 0.429 243 L N 0.899 122.008 121.223 -0.189 0.000 2.447 243 L HA -0.117 4.223 4.340 0.000 0.000 0.225 243 L C 0.588 177.454 176.870 -0.006 0.000 1.148 243 L CA 0.578 55.219 54.840 -0.331 0.000 0.808 243 L CB -0.915 40.794 42.059 -0.583 0.000 0.928 243 L HN 0.503 nan 8.230 nan 0.000 0.448 244 N N 0.308 119.004 118.700 -0.007 0.000 2.705 244 N HA -0.166 4.574 4.740 0.000 0.000 0.255 244 N C -0.300 175.241 175.510 0.052 0.000 1.008 244 N CA 0.098 53.168 53.050 0.032 0.000 0.742 244 N CB -0.323 38.204 38.487 0.067 0.000 0.906 244 N HN 0.258 nan 8.380 nan 0.000 0.541 245 V N -1.772 118.149 119.914 0.012 0.000 3.234 245 V HA 0.853 4.973 4.120 0.000 0.000 0.317 245 V C 0.033 176.115 176.094 -0.021 0.000 1.147 245 V CA -0.523 61.789 62.300 0.020 0.000 1.037 245 V CB 1.962 33.794 31.823 0.015 0.000 1.148 245 V HN 0.391 nan 8.190 nan 0.000 0.455 246 K N -0.633 119.752 120.400 -0.024 0.000 2.556 246 K HA 0.683 5.003 4.320 0.000 0.000 0.274 246 K C -1.438 175.131 176.600 -0.053 0.000 0.966 246 K CA -0.968 55.291 56.287 -0.046 0.000 0.865 246 K CB 1.911 34.394 32.500 -0.027 0.000 1.444 246 K HN 0.468 nan 8.250 nan 0.000 0.433 247 V N 1.902 121.773 119.914 -0.072 0.000 2.625 247 V HA 0.140 4.260 4.120 0.000 0.000 0.305 247 V C 1.407 177.482 176.094 -0.033 0.000 1.055 247 V CA 2.156 64.416 62.300 -0.067 0.000 1.209 247 V CB -0.169 31.622 31.823 -0.053 0.000 0.877 247 V HN 1.141 nan 8.190 nan 0.000 0.489 248 G N 3.822 112.603 108.800 -0.031 0.000 2.307 248 G HA2 -0.166 3.794 3.960 0.000 0.000 0.210 248 G HA3 -0.166 3.794 3.960 0.000 0.000 0.210 248 G C -0.036 174.863 174.900 -0.003 0.000 1.005 248 G CA -0.075 45.019 45.100 -0.010 0.000 0.634 248 G HN 0.645 nan 8.290 nan 0.000 0.496 249 D N 1.656 122.055 120.400 -0.002 0.000 2.400 249 D HA 0.435 5.075 4.640 0.000 0.000 0.238 249 D C 0.422 176.734 176.300 0.020 0.000 1.157 249 D CA 0.544 54.553 54.000 0.016 0.000 0.889 249 D CB 0.750 41.569 40.800 0.031 0.000 1.199 249 D HN 0.534 nan 8.370 nan 0.000 0.436 250 E N 0.754 120.973 120.200 0.032 0.000 2.145 250 E HA 0.384 4.734 4.350 0.000 0.000 0.270 250 E C -0.520 176.116 176.600 0.060 0.000 0.906 250 E CA -0.547 55.877 56.400 0.040 0.000 0.761 250 E CB 1.482 31.204 29.700 0.036 0.000 1.116 250 E HN 0.195 nan 8.360 nan 0.000 0.408 251 L N 3.050 124.321 121.223 0.079 0.000 2.317 251 L HA 0.494 4.834 4.340 0.000 0.000 0.281 251 L C 0.245 177.179 176.870 0.107 0.000 1.024 251 L CA -0.824 54.086 54.840 0.117 0.000 0.810 251 L CB 1.378 43.528 42.059 0.151 0.000 1.240 251 L HN 0.351 nan 8.230 nan 0.000 0.427 252 R N 2.077 122.634 120.500 0.095 0.000 2.210 252 R HA 0.444 4.785 4.340 0.000 0.000 0.338 252 R C -0.991 175.380 176.300 0.119 0.000 1.062 252 R CA -0.288 55.868 56.100 0.093 0.000 0.902 252 R CB 1.025 31.354 30.300 0.048 0.000 1.050 252 R HN 0.314 nan 8.270 nan 0.000 0.461 253 V N 3.860 123.866 119.914 0.155 0.000 2.604 253 V HA 0.423 4.543 4.120 0.000 0.000 0.305 253 V C -0.123 176.086 176.094 0.191 0.000 1.043 253 V CA -0.938 61.454 62.300 0.153 0.000 0.888 253 V CB 1.984 33.879 31.823 0.119 0.000 0.995 253 V HN 0.645 nan 8.190 nan 0.000 0.429 254 R N 3.373 123.954 120.500 0.135 0.000 2.338 254 R HA 0.600 4.940 4.340 0.000 0.000 0.317 254 R C -1.604 174.765 176.300 0.116 0.000 0.968 254 R CA -0.736 55.437 56.100 0.121 0.000 0.849 254 R CB 1.142 31.485 30.300 0.071 0.000 1.128 254 R HN 0.528 nan 8.270 nan 0.000 0.448 255 L N 6.321 127.633 121.223 0.150 0.000 2.264 255 L HA 0.390 4.730 4.340 0.000 0.000 0.287 255 L C -0.609 176.297 176.870 0.059 0.000 1.039 255 L CA -0.028 54.865 54.840 0.089 0.000 0.829 255 L CB 1.084 43.222 42.059 0.131 0.000 1.211 255 L HN 0.620 nan 8.230 nan 0.000 0.427 256 L N 0.000 121.242 121.223 0.032 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.856 54.840 0.027 0.000 0.813 256 L CB 0.000 42.078 42.059 0.031 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502