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 1u1g_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.571 174.600 -0.048 0.000 1.055 4 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 4 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 5 D N 1.303 121.666 120.400 -0.061 0.000 2.360 5 D HA 0.190 4.830 4.640 0.000 0.000 0.210 5 D C 0.822 177.027 176.300 -0.160 0.000 1.047 5 D CA 0.861 54.804 54.000 -0.094 0.000 0.854 5 D CB 0.712 41.468 40.800 -0.072 0.000 0.936 5 D HN 0.496 nan 8.370 nan 0.000 0.514 6 V N -2.891 116.937 119.914 -0.144 0.000 3.046 6 V HA 0.413 4.533 4.120 0.000 0.000 0.316 6 V C 0.901 176.914 176.094 -0.136 0.000 1.104 6 V CA -0.859 61.323 62.300 -0.197 0.000 1.006 6 V CB 1.280 33.043 31.823 -0.099 0.000 1.058 6 V HN -0.281 nan 8.190 nan 0.000 0.440 7 F N 0.387 120.278 119.950 -0.098 0.000 2.206 7 F HA 0.127 4.654 4.527 0.000 0.000 0.298 7 F C 2.075 177.625 175.800 -0.417 0.000 1.090 7 F CA 2.250 60.095 58.000 -0.258 0.000 1.323 7 F CB -0.637 38.182 39.000 -0.302 0.000 1.028 7 F HN 0.752 nan 8.300 nan 0.000 0.492 8 H N -2.178 116.936 119.070 0.073 0.000 2.521 8 H HA 0.248 4.804 4.556 0.000 0.000 0.267 8 H C 2.027 177.326 175.328 -0.049 0.000 0.963 8 H CA 0.316 56.355 56.048 -0.014 0.000 1.175 8 H CB -0.150 29.544 29.762 -0.113 0.000 1.450 8 H HN -0.047 nan 8.280 nan 0.000 0.472 9 L N 0.001 121.232 121.223 0.014 0.000 2.201 9 L HA 0.079 4.419 4.340 0.000 0.000 0.212 9 L C 1.011 177.985 176.870 0.173 0.000 1.105 9 L CA 0.899 55.767 54.840 0.047 0.000 0.775 9 L CB -0.347 41.698 42.059 -0.023 0.000 0.913 9 L HN 0.584 nan 8.230 nan 0.000 0.440 10 G N 1.094 109.937 108.800 0.071 0.000 2.256 10 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 10 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 10 G C -0.352 174.610 174.900 0.102 0.000 1.076 10 G CA -0.058 45.091 45.100 0.081 0.000 0.882 10 G HN 0.226 nan 8.290 nan 0.000 0.497 11 L N -0.089 121.160 121.223 0.044 0.000 2.371 11 L HA 0.818 5.158 4.340 0.000 0.000 0.262 11 L C 0.700 177.570 176.870 -0.000 0.000 1.006 11 L CA -0.681 54.176 54.840 0.028 0.000 0.818 11 L CB 2.468 44.545 42.059 0.030 0.000 1.354 11 L HN 0.344 nan 8.230 nan 0.000 0.415 12 T N -3.262 111.290 114.554 -0.004 0.000 2.952 12 T HA 0.303 4.653 4.350 0.000 0.000 0.286 12 T C 0.678 175.369 174.700 -0.015 0.000 1.024 12 T CA -0.861 61.230 62.100 -0.015 0.000 1.029 12 T CB 2.119 70.978 68.868 -0.015 0.000 1.094 12 T HN 0.491 nan 8.240 nan 0.000 0.515 13 K N 0.500 120.889 120.400 -0.019 0.000 2.147 13 K HA -0.117 4.203 4.320 0.000 0.000 0.205 13 K C 1.710 178.301 176.600 -0.016 0.000 1.049 13 K CA 1.069 57.345 56.287 -0.018 0.000 0.936 13 K CB -0.320 32.168 32.500 -0.020 0.000 0.722 13 K HN 0.570 nan 8.250 nan 0.000 0.446 14 N N 1.004 119.695 118.700 -0.015 0.000 2.309 14 N HA -0.128 4.612 4.740 0.000 0.000 0.182 14 N C 0.994 176.495 175.510 -0.015 0.000 1.018 14 N CA 0.859 53.900 53.050 -0.015 0.000 0.876 14 N CB 0.014 38.493 38.487 -0.015 0.000 0.972 14 N HN 0.217 nan 8.380 nan 0.000 0.434 15 D N 1.101 121.492 120.400 -0.014 0.000 2.218 15 D HA -0.068 4.572 4.640 0.000 0.000 0.204 15 D C 1.983 178.275 176.300 -0.013 0.000 0.976 15 D CA 0.465 54.455 54.000 -0.016 0.000 0.853 15 D CB 0.003 40.795 40.800 -0.012 0.000 0.939 15 D HN 0.305 nan 8.370 nan 0.000 0.481 16 L N -0.160 121.056 121.223 -0.011 0.000 2.313 16 L HA -0.021 4.319 4.340 0.000 0.000 0.214 16 L C 0.744 177.606 176.870 -0.013 0.000 1.119 16 L CA 0.451 55.285 54.840 -0.011 0.000 0.809 16 L CB -0.278 41.773 42.059 -0.014 0.000 0.933 16 L HN 0.044 nan 8.230 nan 0.000 0.449 17 Q N -0.242 119.550 119.800 -0.014 0.000 2.481 17 Q HA -0.265 4.075 4.340 0.000 0.000 0.272 17 Q C 0.979 176.970 176.000 -0.015 0.000 1.157 17 Q CA 0.453 56.248 55.803 -0.013 0.000 0.935 17 Q CB -1.696 27.035 28.738 -0.011 0.000 1.338 17 Q HN 0.770 nan 8.270 nan 0.000 0.494 18 G N -2.012 106.777 108.800 -0.017 0.000 2.157 18 G HA2 -0.217 3.743 3.960 0.000 0.000 0.239 18 G HA3 -0.217 3.743 3.960 0.000 0.000 0.239 18 G C 0.202 175.086 174.900 -0.026 0.000 0.982 18 G CA 0.231 45.319 45.100 -0.020 0.000 0.650 18 G HN 1.019 nan 8.290 nan 0.000 0.527 19 A N 0.259 123.062 122.820 -0.029 0.000 2.477 19 A HA 0.681 5.001 4.320 0.000 0.000 0.246 19 A C 1.439 178.985 177.584 -0.062 0.000 1.078 19 A CA 1.535 53.548 52.037 -0.041 0.000 0.770 19 A CB 0.368 19.346 19.000 -0.036 0.000 1.011 19 A HN 1.520 nan 8.150 nan 0.000 0.494 20 T N 0.138 114.644 114.554 -0.080 0.000 3.004 20 T HA 0.360 4.710 4.350 0.000 0.000 0.266 20 T C 0.153 174.744 174.700 -0.181 0.000 0.986 20 T CA 0.052 62.085 62.100 -0.112 0.000 0.902 20 T CB -0.375 68.444 68.868 -0.080 0.000 1.118 20 T HN 0.455 nan 8.240 nan 0.000 0.522 21 L N 1.709 122.836 121.223 -0.160 0.000 2.346 21 L HA 0.856 5.196 4.340 0.000 0.000 0.274 21 L C -1.265 175.497 176.870 -0.180 0.000 1.007 21 L CA -0.888 53.836 54.840 -0.193 0.000 0.818 21 L CB 1.813 43.803 42.059 -0.115 0.000 1.284 21 L HN 0.241 nan 8.230 nan 0.000 0.424 22 A N 5.462 128.143 122.820 -0.232 0.000 2.374 22 A HA 0.684 5.004 4.320 0.000 0.000 0.305 22 A C -1.075 176.498 177.584 -0.018 0.000 1.053 22 A CA -0.506 51.465 52.037 -0.110 0.000 0.726 22 A CB 1.075 20.012 19.000 -0.106 0.000 1.229 22 A HN 0.644 nan 8.150 nan 0.000 0.431 23 I N 2.411 122.995 120.570 0.022 0.000 2.342 23 I HA 0.355 4.525 4.170 0.000 0.000 0.291 23 I C -0.118 176.049 176.117 0.082 0.000 1.010 23 I CA -0.478 60.850 61.300 0.047 0.000 1.308 23 I CB 1.702 39.716 38.000 0.024 0.000 1.400 23 I HN 0.445 nan 8.210 nan 0.000 0.488 24 V N 5.867 125.843 119.914 0.103 0.000 2.276 24 V HA 0.499 4.619 4.120 0.000 0.000 0.268 24 V C -2.487 173.654 176.094 0.078 0.000 1.032 24 V CA -1.842 60.529 62.300 0.118 0.000 0.810 24 V CB 0.216 32.141 31.823 0.171 0.000 1.060 24 V HN 0.461 nan 8.190 nan 0.000 0.446 25 P HA 0.339 nan 4.420 nan 0.000 0.277 25 P C 0.942 178.264 177.300 0.037 0.000 1.271 25 P CA 0.201 63.322 63.100 0.036 0.000 0.795 25 P CB 1.790 33.500 31.700 0.017 0.000 1.101 26 G N -0.708 108.102 108.800 0.017 0.000 2.441 26 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 26 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 26 G C 0.232 175.125 174.900 -0.013 0.000 1.164 26 G CA 0.412 45.515 45.100 0.005 0.000 0.811 26 G HN 0.478 nan 8.290 nan 0.000 0.535 27 D N 0.390 120.780 120.400 -0.016 0.000 2.295 27 D HA 0.311 4.951 4.640 0.000 0.000 0.248 27 D C -1.396 174.891 176.300 -0.020 0.000 1.154 27 D CA -2.358 51.625 54.000 -0.029 0.000 0.857 27 D CB 1.990 42.770 40.800 -0.034 0.000 1.117 27 D HN -0.059 nan 8.370 nan 0.000 0.468 28 P HA -0.082 nan 4.420 nan 0.000 0.218 28 P C 0.297 177.593 177.300 -0.007 0.000 1.148 28 P CA 0.979 64.080 63.100 0.001 0.000 0.822 28 P CB 0.362 32.057 31.700 -0.009 0.000 0.784 29 D N -1.882 118.503 120.400 -0.026 0.000 2.347 29 D HA -0.031 4.609 4.640 0.000 0.000 0.215 29 D C 2.148 178.407 176.300 -0.068 0.000 0.976 29 D CA 0.743 54.720 54.000 -0.037 0.000 0.884 29 D CB -0.270 40.510 40.800 -0.033 0.000 0.915 29 D HN 0.092 nan 8.370 nan 0.000 0.526 30 R N 0.162 120.621 120.500 -0.068 0.000 2.312 30 R HA 0.223 4.563 4.340 0.000 0.000 0.205 30 R C 1.848 178.071 176.300 -0.130 0.000 0.904 30 R CA 0.172 56.220 56.100 -0.087 0.000 1.052 30 R CB -1.085 29.181 30.300 -0.056 0.000 1.014 30 R HN 0.128 nan 8.270 nan 0.000 0.503 31 V N 0.829 120.658 119.914 -0.143 0.000 2.343 31 V HA -0.266 3.854 4.120 0.000 0.000 0.247 31 V C 2.457 178.268 176.094 -0.471 0.000 1.051 31 V CA 2.301 64.484 62.300 -0.196 0.000 1.036 31 V CB -0.260 31.520 31.823 -0.072 0.000 0.654 31 V HN 0.730 nan 8.190 nan 0.000 0.451 32 E N 0.180 119.970 120.200 -0.682 0.000 2.077 32 E HA -0.256 4.094 4.350 0.000 0.000 0.193 32 E C 2.294 178.557 176.600 -0.563 0.000 0.989 32 E CA 1.327 57.111 56.400 -1.027 0.000 0.800 32 E CB -0.043 29.166 29.700 -0.818 0.000 0.746 32 E HN 0.539 nan 8.360 nan 0.000 0.452 33 K N 0.039 120.240 120.400 -0.331 0.000 2.097 33 K HA -0.138 4.182 4.320 0.000 0.000 0.206 33 K C 2.131 178.631 176.600 -0.167 0.000 1.049 33 K CA 1.376 57.542 56.287 -0.202 0.000 0.933 33 K CB -0.072 32.347 32.500 -0.135 0.000 0.717 33 K HN 0.225 nan 8.250 nan 0.000 0.442 34 I N 0.482 120.952 120.570 -0.166 0.000 2.286 34 I HA -0.211 3.959 4.170 0.000 0.000 0.245 34 I C 2.395 178.449 176.117 -0.105 0.000 1.104 34 I CA 0.932 62.167 61.300 -0.109 0.000 1.397 34 I CB -0.271 37.682 38.000 -0.079 0.000 1.072 34 I HN 0.102 nan 8.210 nan 0.000 0.417 35 A N 0.771 123.496 122.820 -0.159 0.000 1.972 35 A HA -0.110 4.210 4.320 0.000 0.000 0.219 35 A C 2.479 180.022 177.584 -0.070 0.000 1.169 35 A CA 1.638 53.621 52.037 -0.091 0.000 0.635 35 A CB -0.745 18.201 19.000 -0.091 0.000 0.810 35 A HN 0.421 nan 8.150 nan 0.000 0.446 36 A N -0.803 121.938 122.820 -0.132 0.000 2.121 36 A HA 0.057 4.377 4.320 0.000 0.000 0.218 36 A C 1.814 179.372 177.584 -0.043 0.000 1.154 36 A CA 1.134 53.123 52.037 -0.081 0.000 0.679 36 A CB -0.316 18.617 19.000 -0.111 0.000 0.795 36 A HN 0.378 nan 8.150 nan 0.000 0.458 37 L N -1.115 120.080 121.223 -0.047 0.000 2.395 37 L HA 0.145 4.485 4.340 0.000 0.000 0.218 37 L C 1.104 177.963 176.870 -0.018 0.000 1.130 37 L CA 1.019 55.840 54.840 -0.032 0.000 0.826 37 L CB -1.044 40.992 42.059 -0.037 0.000 0.941 37 L HN 0.459 nan 8.230 nan 0.000 0.451 38 M N -1.251 118.344 119.600 -0.008 0.000 2.649 38 M HA 0.232 4.712 4.480 0.000 0.000 0.294 38 M C -0.222 176.089 176.300 0.019 0.000 1.206 38 M CA -0.781 54.522 55.300 0.006 0.000 0.928 38 M CB 1.011 33.619 32.600 0.013 0.000 1.571 38 M HN -0.154 nan 8.290 nan 0.000 0.501 39 D N 1.255 121.668 120.400 0.021 0.000 2.304 39 D HA 0.154 4.794 4.640 0.000 0.000 0.247 39 D C -0.450 175.876 176.300 0.043 0.000 1.089 39 D CA 0.018 54.034 54.000 0.027 0.000 0.910 39 D CB 0.696 41.506 40.800 0.017 0.000 1.199 39 D HN 0.437 nan 8.370 nan 0.000 0.426 40 K N -0.227 120.202 120.400 0.048 0.000 3.730 40 K HA -0.160 4.160 4.320 0.000 0.000 0.276 40 K C -2.458 174.198 176.600 0.092 0.000 0.904 40 K CA 0.028 56.349 56.287 0.058 0.000 0.741 40 K CB -1.359 31.163 32.500 0.036 0.000 1.542 40 K HN 0.297 nan 8.250 nan 0.000 0.446 41 P HA 0.283 nan 4.420 nan 0.000 0.279 41 P C -0.717 176.756 177.300 0.287 0.000 1.239 41 P CA -0.578 62.692 63.100 0.284 0.000 0.789 41 P CB 1.603 33.514 31.700 0.351 0.000 0.933 42 V N 2.690 122.690 119.914 0.144 0.000 2.851 42 V HA 0.315 4.435 4.120 0.000 0.000 0.307 42 V C -0.652 174.959 176.094 -0.805 0.000 1.129 42 V CA -1.038 61.087 62.300 -0.293 0.000 0.932 42 V CB 2.144 33.870 31.823 -0.163 0.000 1.024 42 V HN 0.425 nan 8.190 nan 0.000 0.426 43 K N 4.751 124.282 120.400 -1.448 0.000 2.322 43 K HA 0.390 4.710 4.320 0.000 0.000 0.283 43 K C 0.153 176.377 176.600 -0.626 0.000 1.042 43 K CA -0.231 55.154 56.287 -1.503 0.000 0.958 43 K CB 1.062 32.794 32.500 -1.281 0.000 0.984 43 K HN 0.753 nan 8.250 nan 0.000 0.473 44 L N 2.473 123.445 121.223 -0.418 0.000 2.349 44 L HA 0.309 4.649 4.340 0.000 0.000 0.200 44 L C 0.402 177.195 176.870 -0.127 0.000 1.064 44 L CA 0.079 54.802 54.840 -0.195 0.000 0.821 44 L CB 0.450 42.451 42.059 -0.097 0.000 1.027 44 L HN 0.688 nan 8.230 nan 0.000 0.476 45 A N -1.102 121.658 122.820 -0.101 0.000 2.604 45 A HA 0.650 4.970 4.320 0.000 0.000 0.295 45 A C -1.124 176.412 177.584 -0.081 0.000 1.067 45 A CA -0.292 51.701 52.037 -0.073 0.000 0.683 45 A CB 1.836 20.874 19.000 0.063 0.000 1.281 45 A HN -0.142 nan 8.150 nan 0.000 0.407 46 S N 0.468 116.016 115.700 -0.254 0.000 2.737 46 S HA 0.645 5.115 4.470 0.000 0.000 0.269 46 S C -1.606 172.777 174.600 -0.362 0.000 1.150 46 S CA -0.273 57.828 58.200 -0.165 0.000 1.077 46 S CB 0.112 63.266 63.200 -0.077 0.000 1.075 46 S HN 0.773 nan 8.310 nan 0.000 0.476 47 H N 2.968 122.134 119.070 0.161 0.000 2.759 47 H HA 0.631 5.187 4.556 0.000 0.000 0.354 47 H C 0.520 175.972 175.328 0.207 0.000 1.074 47 H CA -0.843 55.310 56.048 0.175 0.000 1.226 47 H CB 1.120 31.001 29.762 0.199 0.000 1.648 47 H HN 0.577 nan 8.280 nan 0.000 0.529 48 R N 1.020 121.658 120.500 0.230 0.000 3.923 48 R HA -0.219 4.121 4.340 0.000 0.000 0.400 48 R C 0.841 177.089 176.300 -0.087 0.000 0.241 48 R CA 1.686 57.830 56.100 0.073 0.000 1.284 48 R CB -0.933 29.434 30.300 0.112 0.000 1.006 48 R HN 0.896 nan 8.270 nan 0.000 0.559 49 E N 2.091 122.062 120.200 -0.381 0.000 2.444 49 E HA 0.094 4.444 4.350 0.000 0.000 0.191 49 E C -0.101 176.234 176.600 -0.441 0.000 1.041 49 E CA 0.306 56.453 56.400 -0.421 0.000 0.883 49 E CB 0.018 29.436 29.700 -0.470 0.000 1.024 49 E HN 0.353 nan 8.360 nan 0.000 0.470 50 F N 1.673 121.675 119.950 0.088 0.000 2.303 50 F HA 0.318 4.845 4.527 0.000 0.000 0.368 50 F C 0.137 175.999 175.800 0.104 0.000 1.105 50 F CA -0.704 57.356 58.000 0.101 0.000 1.153 50 F CB 1.459 40.535 39.000 0.128 0.000 1.362 50 F HN -0.304 nan 8.300 nan 0.000 0.511 51 T N 1.754 116.446 114.554 0.231 0.000 2.771 51 T HA 0.463 4.813 4.350 0.000 0.000 0.281 51 T C -0.079 174.775 174.700 0.257 0.000 0.982 51 T CA -0.593 61.635 62.100 0.212 0.000 0.978 51 T CB 1.304 70.283 68.868 0.186 0.000 0.930 51 T HN 0.378 nan 8.240 nan 0.000 0.447 52 T N 3.260 117.960 114.554 0.243 0.000 2.812 52 T HA 0.491 4.841 4.350 0.000 0.000 0.282 52 T C -1.121 173.722 174.700 0.239 0.000 0.990 52 T CA -0.643 61.594 62.100 0.229 0.000 0.960 52 T CB 0.749 69.703 68.868 0.143 0.000 0.948 52 T HN 0.473 nan 8.240 nan 0.000 0.438 53 W N 1.767 123.085 121.300 0.030 0.000 2.781 53 W HA 0.683 5.343 4.660 0.000 0.000 0.345 53 W C 0.160 176.686 176.519 0.012 0.000 1.085 53 W CA -1.054 56.301 57.345 0.017 0.000 1.198 53 W CB 1.417 30.884 29.460 0.012 0.000 1.423 53 W HN 0.377 nan 8.180 nan 0.000 0.532 54 R N 1.624 122.236 120.500 0.187 0.000 2.670 54 R HA 0.879 5.219 4.340 0.000 0.000 0.289 54 R C -0.903 175.479 176.300 0.138 0.000 0.965 54 R CA -0.474 55.696 56.100 0.117 0.000 0.899 54 R CB 1.624 31.946 30.300 0.037 0.000 1.173 54 R HN 0.629 nan 8.270 nan 0.000 0.456 55 A N 2.484 125.365 122.820 0.102 0.000 2.552 55 A HA 0.456 4.776 4.320 0.000 0.000 0.288 55 A C -1.563 176.049 177.584 0.047 0.000 1.193 55 A CA -0.710 51.380 52.037 0.089 0.000 0.713 55 A CB 1.817 20.876 19.000 0.099 0.000 1.305 55 A HN 0.725 nan 8.150 nan 0.000 0.424 56 E N -0.284 119.938 120.200 0.037 0.000 2.171 56 E HA 0.547 4.897 4.350 0.000 0.000 0.271 56 E C -1.993 174.615 176.600 0.012 0.000 0.916 56 E CA -0.553 55.859 56.400 0.019 0.000 0.774 56 E CB 1.589 31.298 29.700 0.016 0.000 1.128 56 E HN 0.457 nan 8.360 nan 0.000 0.403 57 L N 4.899 126.125 121.223 0.004 0.000 2.372 57 L HA 0.312 4.652 4.340 0.000 0.000 0.273 57 L C -0.900 175.966 176.870 -0.006 0.000 0.989 57 L CA -0.043 54.795 54.840 -0.002 0.000 0.841 57 L CB 1.235 43.291 42.059 -0.006 0.000 1.225 57 L HN 0.627 nan 8.230 nan 0.000 0.414 58 D N 4.380 124.776 120.400 -0.006 0.000 2.811 58 D HA -0.219 4.421 4.640 0.000 0.000 0.231 58 D C 1.064 177.361 176.300 -0.006 0.000 1.157 58 D CA 1.522 55.518 54.000 -0.007 0.000 0.716 58 D CB -0.944 39.850 40.800 -0.010 0.000 1.077 58 D HN 1.220 nan 8.370 nan 0.000 0.428 59 G N -1.039 107.759 108.800 -0.004 0.000 2.175 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 59 G C 0.156 175.054 174.900 -0.004 0.000 0.982 59 G CA 0.485 45.583 45.100 -0.003 0.000 0.641 59 G HN 0.347 nan 8.290 nan 0.000 0.527 60 K N 1.163 121.559 120.400 -0.006 0.000 2.270 60 K HA 0.482 4.802 4.320 0.000 0.000 0.255 60 K C -2.743 173.853 176.600 -0.006 0.000 0.936 60 K CA -1.960 54.322 56.287 -0.009 0.000 0.809 60 K CB 2.864 35.356 32.500 -0.013 0.000 1.131 60 K HN 0.085 nan 8.250 nan 0.000 0.427 61 P HA 0.136 nan 4.420 nan 0.000 0.271 61 P C -0.523 176.773 177.300 -0.008 0.000 1.216 61 P CA -0.286 62.812 63.100 -0.003 0.000 0.771 61 P CB 0.795 32.491 31.700 -0.006 0.000 0.864 62 V N 4.697 124.612 119.914 0.003 0.000 2.841 62 V HA 0.357 4.477 4.120 0.000 0.000 0.310 62 V C 0.167 176.273 176.094 0.020 0.000 1.090 62 V CA -0.785 61.514 62.300 -0.001 0.000 0.930 62 V CB 2.458 34.280 31.823 -0.002 0.000 1.014 62 V HN 0.405 nan 8.190 nan 0.000 0.425 63 I N 3.994 124.570 120.570 0.010 0.000 2.392 63 I HA 0.516 4.686 4.170 0.000 0.000 0.295 63 I C -0.313 175.839 176.117 0.059 0.000 0.985 63 I CA -0.477 60.847 61.300 0.040 0.000 1.221 63 I CB 1.910 39.922 38.000 0.019 0.000 1.366 63 I HN 0.279 nan 8.210 nan 0.000 0.467 64 V N 5.452 125.430 119.914 0.107 0.000 2.444 64 V HA 0.417 4.537 4.120 0.000 0.000 0.294 64 V C -0.437 175.746 176.094 0.149 0.000 1.022 64 V CA -0.510 61.855 62.300 0.109 0.000 0.850 64 V CB 2.051 33.926 31.823 0.088 0.000 0.992 64 V HN 0.897 nan 8.190 nan 0.000 0.426 65 C N 5.074 124.458 119.300 0.139 0.000 2.516 65 C HA 0.697 5.157 4.460 0.000 0.000 0.338 65 C C 0.477 175.570 174.990 0.172 0.000 1.132 65 C CA -0.393 58.729 59.018 0.173 0.000 1.310 65 C CB 1.016 28.860 27.740 0.173 0.000 1.898 65 C HN 1.045 nan 8.230 nan 0.000 0.452 66 S N 3.415 119.224 115.700 0.182 0.000 2.565 66 S HA 0.388 4.858 4.470 0.000 0.000 0.276 66 S C 0.903 175.635 174.600 0.221 0.000 1.326 66 S CA 0.393 58.680 58.200 0.146 0.000 1.045 66 S CB 1.352 64.603 63.200 0.085 0.000 0.918 66 S HN 1.052 nan 8.310 nan 0.000 0.505 67 T N -0.808 113.837 114.554 0.151 0.000 3.014 67 T HA 0.527 4.877 4.350 0.000 0.000 0.250 67 T C 1.165 175.898 174.700 0.055 0.000 1.060 67 T CA 0.291 62.508 62.100 0.195 0.000 1.040 67 T CB -0.840 68.105 68.868 0.128 0.000 0.971 67 T HN 1.959 nan 8.240 nan 0.000 0.497 68 G N 1.442 110.217 108.800 -0.043 0.000 2.795 68 G HA2 -0.102 3.858 3.960 0.000 0.000 0.664 68 G HA3 -0.102 3.858 3.960 0.000 0.000 0.664 68 G C -0.624 174.248 174.900 -0.046 0.000 1.381 68 G CA -0.576 44.464 45.100 -0.100 0.000 0.853 68 G HN 0.628 nan 8.290 nan 0.000 0.545 69 I N 2.150 122.686 120.570 -0.056 0.000 2.471 69 I HA 0.511 4.681 4.170 0.000 0.000 0.286 69 I C 1.131 177.235 176.117 -0.021 0.000 1.079 69 I CA 1.404 62.684 61.300 -0.034 0.000 1.398 69 I CB 0.632 38.603 38.000 -0.048 0.000 1.403 69 I HN 1.969 nan 8.210 nan 0.000 0.530 70 G N 3.875 112.672 108.800 -0.004 0.000 2.587 70 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 70 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 70 G C 0.481 175.384 174.900 0.006 0.000 1.236 70 G CA -0.497 44.604 45.100 0.001 0.000 0.820 70 G HN 0.899 nan 8.290 nan 0.000 0.645 71 G N 0.500 109.302 108.800 0.004 0.000 2.446 71 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 71 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 71 G C 0.165 175.072 174.900 0.010 0.000 1.168 71 G CA 2.132 47.235 45.100 0.004 0.000 0.771 71 G HN 0.692 nan 8.290 nan 0.000 0.551 72 P HA -0.153 nan 4.420 nan 0.000 0.214 72 P C 2.472 179.796 177.300 0.039 0.000 1.163 72 P CA 2.543 65.645 63.100 0.003 0.000 0.889 72 P CB -0.268 31.427 31.700 -0.009 0.000 0.790 73 S N -2.267 113.468 115.700 0.058 0.000 2.406 73 S HA -0.100 4.370 4.470 0.000 0.000 0.228 73 S C 1.927 176.649 174.600 0.203 0.000 1.020 73 S CA 1.661 59.953 58.200 0.153 0.000 0.965 73 S CB -1.898 61.348 63.200 0.077 0.000 0.798 73 S HN 0.091 nan 8.310 nan 0.000 0.488 74 T N 3.174 117.790 114.554 0.103 0.000 2.684 74 T HA -0.128 4.222 4.350 0.000 0.000 0.267 74 T C 2.337 177.044 174.700 0.010 0.000 1.036 74 T CA 1.941 64.078 62.100 0.062 0.000 1.148 74 T CB -0.785 68.089 68.868 0.010 0.000 0.863 74 T HN 0.793 nan 8.240 nan 0.000 0.436 75 S N 1.229 116.940 115.700 0.019 0.000 2.399 75 S HA -0.049 4.421 4.470 0.000 0.000 0.231 75 S C 2.068 176.688 174.600 0.033 0.000 1.022 75 S CA 0.837 59.058 58.200 0.035 0.000 0.983 75 S CB -0.770 62.535 63.200 0.176 0.000 0.803 75 S HN 0.510 nan 8.310 nan 0.000 0.480 76 I N 2.053 122.629 120.570 0.011 0.000 2.202 76 I HA -0.081 4.089 4.170 0.000 0.000 0.242 76 I C 3.116 179.150 176.117 -0.139 0.000 1.091 76 I CA 1.097 62.352 61.300 -0.076 0.000 1.368 76 I CB -0.691 37.191 38.000 -0.196 0.000 1.058 76 I HN 0.430 nan 8.210 nan 0.000 0.410 77 A N 0.431 123.172 122.820 -0.131 0.000 1.877 77 A HA -0.151 4.169 4.320 0.000 0.000 0.216 77 A C 2.417 179.976 177.584 -0.042 0.000 1.186 77 A CA 1.787 53.745 52.037 -0.131 0.000 0.620 77 A CB -0.983 18.057 19.000 0.067 0.000 0.822 77 A HN 0.236 nan 8.150 nan 0.000 0.443 78 V N 0.225 120.083 119.914 -0.094 0.000 2.295 78 V HA -0.245 3.875 4.120 0.000 0.000 0.246 78 V C 2.629 178.648 176.094 -0.126 0.000 1.049 78 V CA 2.450 64.600 62.300 -0.251 0.000 1.024 78 V CB -0.767 30.727 31.823 -0.550 0.000 0.648 78 V HN 0.774 nan 8.190 nan 0.000 0.447 79 E N 0.940 121.095 120.200 -0.076 0.000 2.058 79 E HA -0.253 4.097 4.350 0.000 0.000 0.194 79 E C 2.080 178.697 176.600 0.029 0.000 0.997 79 E CA 2.008 58.409 56.400 0.002 0.000 0.801 79 E CB -0.315 29.418 29.700 0.056 0.000 0.746 79 E HN 0.664 nan 8.360 nan 0.000 0.450 80 E N -0.359 119.846 120.200 0.010 0.000 2.152 80 E HA -0.073 4.277 4.350 0.000 0.000 0.192 80 E C 2.173 178.791 176.600 0.030 0.000 0.983 80 E CA 0.756 57.157 56.400 0.002 0.000 0.818 80 E CB -0.063 29.620 29.700 -0.029 0.000 0.758 80 E HN 0.302 nan 8.360 nan 0.000 0.467 81 L N 0.369 121.643 121.223 0.085 0.000 2.093 81 L HA -0.138 4.202 4.340 0.000 0.000 0.208 81 L C 2.481 179.449 176.870 0.163 0.000 1.085 81 L CA 0.867 55.794 54.840 0.146 0.000 0.755 81 L CB -0.286 41.946 42.059 0.288 0.000 0.904 81 L HN 0.140 nan 8.230 nan 0.000 0.435 82 A N -0.667 122.287 122.820 0.223 0.000 1.930 82 A HA -0.237 4.083 4.320 0.000 0.000 0.217 82 A C 2.198 179.831 177.584 0.082 0.000 1.175 82 A CA 1.361 53.513 52.037 0.191 0.000 0.627 82 A CB -0.395 18.715 19.000 0.185 0.000 0.815 82 A HN 0.453 nan 8.150 nan 0.000 0.443 83 Q N -0.706 119.124 119.800 0.049 0.000 2.170 83 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 83 Q C 1.680 177.679 176.000 -0.002 0.000 0.976 83 Q CA 1.178 56.986 55.803 0.009 0.000 0.858 83 Q CB -0.220 28.505 28.738 -0.022 0.000 0.907 83 Q HN 0.676 nan 8.270 nan 0.000 0.433 84 L N -1.674 119.552 121.223 0.006 0.000 2.558 84 L HA 0.125 4.465 4.340 0.000 0.000 0.225 84 L C 1.216 178.082 176.870 -0.007 0.000 1.128 84 L CA 0.589 55.426 54.840 -0.005 0.000 0.868 84 L CB 0.392 42.450 42.059 -0.002 0.000 1.006 84 L HN 0.409 nan 8.230 nan 0.000 0.454 85 G N -0.642 108.157 108.800 -0.001 0.000 2.227 85 G HA2 -0.152 3.808 3.960 0.000 0.000 0.168 85 G HA3 -0.152 3.808 3.960 0.000 0.000 0.168 85 G C 0.203 175.077 174.900 -0.044 0.000 1.006 85 G CA -0.730 44.361 45.100 -0.016 0.000 0.684 85 G HN 0.018 nan 8.290 nan 0.000 0.489 86 I N 1.334 121.865 120.570 -0.066 0.000 2.556 86 I HA 0.336 4.506 4.170 0.000 0.000 0.284 86 I C 1.294 177.279 176.117 -0.220 0.000 1.114 86 I CA 0.222 61.391 61.300 -0.218 0.000 1.418 86 I CB 1.012 38.794 38.000 -0.364 0.000 1.394 86 I HN 0.091 nan 8.210 nan 0.000 0.552 87 R N 2.860 123.198 120.500 -0.270 0.000 2.435 87 R HA 0.183 4.523 4.340 0.000 0.000 0.221 87 R C -0.128 176.088 176.300 -0.141 0.000 0.885 87 R CA 0.287 56.319 56.100 -0.113 0.000 1.018 87 R CB 0.530 30.802 30.300 -0.046 0.000 1.259 87 R HN 0.536 nan 8.270 nan 0.000 0.597 88 T N 1.453 115.799 114.554 -0.346 0.000 2.824 88 T HA 0.592 4.942 4.350 0.000 0.000 0.282 88 T C -0.938 173.498 174.700 -0.439 0.000 0.993 88 T CA -0.278 61.688 62.100 -0.222 0.000 0.967 88 T CB 1.216 70.012 68.868 -0.119 0.000 0.960 88 T HN -0.167 nan 8.240 nan 0.000 0.441 89 F N 2.542 122.489 119.950 -0.005 0.000 2.493 89 F HA 0.585 5.112 4.527 0.000 0.000 0.329 89 F C -0.308 175.489 175.800 -0.005 0.000 1.126 89 F CA -1.088 56.909 58.000 -0.004 0.000 0.937 89 F CB 1.337 40.331 39.000 -0.010 0.000 1.146 89 F HN 0.214 nan 8.300 nan 0.000 0.442 90 L N 4.091 125.399 121.223 0.141 0.000 2.319 90 L HA 0.560 4.900 4.340 0.000 0.000 0.281 90 L C -0.206 176.713 176.870 0.081 0.000 1.005 90 L CA -0.697 54.194 54.840 0.083 0.000 0.828 90 L CB 1.941 44.020 42.059 0.034 0.000 1.227 90 L HN 0.593 nan 8.230 nan 0.000 0.415 91 R N 3.158 123.699 120.500 0.068 0.000 2.368 91 R HA 0.673 5.013 4.340 0.000 0.000 0.302 91 R C -1.148 175.172 176.300 0.034 0.000 1.002 91 R CA -0.484 55.648 56.100 0.053 0.000 0.929 91 R CB 1.497 31.823 30.300 0.043 0.000 1.073 91 R HN 0.594 nan 8.270 nan 0.000 0.464 92 I N 3.027 123.615 120.570 0.029 0.000 2.545 92 I HA 0.728 4.898 4.170 0.000 0.000 0.292 92 I C -0.744 175.384 176.117 0.018 0.000 1.040 92 I CA -0.088 61.224 61.300 0.019 0.000 1.068 92 I CB 2.158 40.166 38.000 0.012 0.000 1.251 92 I HN 0.780 nan 8.210 nan 0.000 0.424 93 G N 3.451 112.262 108.800 0.018 0.000 2.606 93 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 93 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 93 G C -1.171 173.741 174.900 0.021 0.000 1.360 93 G CA -0.166 44.945 45.100 0.018 0.000 0.783 93 G HN 0.647 nan 8.290 nan 0.000 0.484 94 T N -2.522 112.046 114.554 0.023 0.000 2.944 94 T HA 0.769 5.119 4.350 0.000 0.000 0.284 94 T C -0.147 174.577 174.700 0.041 0.000 1.010 94 T CA -0.442 61.675 62.100 0.030 0.000 1.025 94 T CB 2.040 70.924 68.868 0.028 0.000 1.079 94 T HN 0.976 nan 8.240 nan 0.000 0.516 95 T N -0.740 113.838 114.554 0.041 0.000 2.853 95 T HA 0.637 4.987 4.350 0.000 0.000 0.311 95 T C -0.764 173.960 174.700 0.040 0.000 1.307 95 T CA -0.462 61.665 62.100 0.044 0.000 1.019 95 T CB 1.343 70.228 68.868 0.029 0.000 1.264 95 T HN 1.150 nan 8.240 nan 0.000 0.497 96 G N 1.469 110.297 108.800 0.047 0.000 2.422 96 G HA2 0.665 4.625 3.960 0.000 0.000 0.317 96 G HA3 0.665 4.625 3.960 0.000 0.000 0.317 96 G C -0.142 174.772 174.900 0.023 0.000 1.210 96 G CA -0.216 44.906 45.100 0.036 0.000 0.930 96 G HN 0.953 nan 8.290 nan 0.000 0.468 97 A N 2.152 124.962 122.820 -0.016 0.000 2.340 97 A HA 0.600 4.920 4.320 0.000 0.000 0.268 97 A C 1.061 178.613 177.584 -0.054 0.000 1.100 97 A CA -0.526 51.471 52.037 -0.066 0.000 0.803 97 A CB 0.359 19.294 19.000 -0.108 0.000 1.043 97 A HN 1.249 nan 8.150 nan 0.000 0.488 98 I N -2.280 118.237 120.570 -0.089 0.000 4.154 98 I HA 0.242 4.412 4.170 0.000 0.000 0.334 98 I C -0.159 175.928 176.117 -0.049 0.000 1.371 98 I CA -0.295 60.974 61.300 -0.052 0.000 1.110 98 I CB 0.188 38.143 38.000 -0.076 0.000 1.085 98 I HN 0.327 nan 8.210 nan 0.000 0.398 99 Q N 2.116 121.855 119.800 -0.101 0.000 2.256 99 Q HA 0.375 4.715 4.340 0.000 0.000 0.257 99 Q C -1.933 174.002 176.000 -0.108 0.000 0.936 99 Q CA -1.910 53.843 55.803 -0.083 0.000 0.903 99 Q CB 1.879 30.540 28.738 -0.130 0.000 1.263 99 Q HN -0.009 nan 8.270 nan 0.000 0.440 100 P HA -0.145 nan 4.420 nan 0.000 0.220 100 P C 0.716 178.018 177.300 0.003 0.000 1.148 100 P CA 1.422 64.526 63.100 0.006 0.000 0.803 100 P CB 0.100 31.828 31.700 0.048 0.000 0.782 101 H N -2.273 116.764 119.070 -0.055 0.000 2.548 101 H HA 0.204 4.760 4.556 0.000 0.000 0.268 101 H C 0.550 175.828 175.328 -0.084 0.000 0.975 101 H CA -0.137 55.882 56.048 -0.048 0.000 1.195 101 H CB -0.870 28.871 29.762 -0.034 0.000 1.397 101 H HN 0.041 nan 8.280 nan 0.000 0.572 102 I N 2.590 122.798 120.570 -0.604 0.000 2.325 102 I HA 0.098 4.268 4.170 0.000 0.000 0.291 102 I C -0.234 175.779 176.117 -0.174 0.000 1.019 102 I CA -0.542 60.460 61.300 -0.497 0.000 1.302 102 I CB 0.717 38.324 38.000 -0.656 0.000 1.401 102 I HN 0.314 nan 8.210 nan 0.000 0.485 103 N N 4.884 123.557 118.700 -0.046 0.000 2.482 103 N HA 0.326 5.066 4.740 0.000 0.000 0.279 103 N C -0.522 174.982 175.510 -0.010 0.000 1.182 103 N CA -0.597 52.444 53.050 -0.015 0.000 0.969 103 N CB 1.895 40.391 38.487 0.015 0.000 1.201 103 N HN 0.161 nan 8.380 nan 0.000 0.523 104 V N 0.820 120.726 119.914 -0.012 0.000 2.540 104 V HA 0.261 4.381 4.120 0.000 0.000 0.297 104 V C 1.448 177.531 176.094 -0.018 0.000 1.024 104 V CA 1.316 63.609 62.300 -0.012 0.000 1.105 104 V CB 0.137 31.954 31.823 -0.010 0.000 0.938 104 V HN 1.057 nan 8.190 nan 0.000 0.482 105 G N 3.874 112.662 108.800 -0.020 0.000 2.218 105 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 105 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 105 G C -0.060 174.820 174.900 -0.034 0.000 0.994 105 G CA -0.062 45.008 45.100 -0.051 0.000 0.637 105 G HN 0.656 nan 8.290 nan 0.000 0.505 106 D N 0.205 120.614 120.400 0.016 0.000 2.357 106 D HA 0.509 5.149 4.640 0.000 0.000 0.242 106 D C 0.553 176.898 176.300 0.076 0.000 1.153 106 D CA 0.137 54.175 54.000 0.064 0.000 0.918 106 D CB 1.666 42.561 40.800 0.158 0.000 1.181 106 D HN 0.254 nan 8.370 nan 0.000 0.435 107 V N 1.647 121.612 119.914 0.085 0.000 2.513 107 V HA 0.431 4.551 4.120 0.000 0.000 0.299 107 V C -0.066 176.076 176.094 0.081 0.000 1.035 107 V CA -0.781 61.565 62.300 0.076 0.000 0.889 107 V CB 1.380 33.247 31.823 0.073 0.000 0.988 107 V HN 0.272 nan 8.190 nan 0.000 0.440 108 L N 4.668 125.932 121.223 0.067 0.000 2.362 108 L HA 0.710 5.050 4.340 0.000 0.000 0.275 108 L C -0.802 176.091 176.870 0.039 0.000 0.998 108 L CA -0.853 54.028 54.840 0.068 0.000 0.820 108 L CB 2.053 44.144 42.059 0.053 0.000 1.270 108 L HN 0.328 nan 8.230 nan 0.000 0.415 109 V N 1.223 121.159 119.914 0.037 0.000 2.417 109 V HA 0.357 4.477 4.120 0.000 0.000 0.291 109 V C 0.163 176.270 176.094 0.021 0.000 1.024 109 V CA -0.428 61.885 62.300 0.020 0.000 0.861 109 V CB 1.781 33.609 31.823 0.009 0.000 0.985 109 V HN 0.751 nan 8.190 nan 0.000 0.436 110 T N 3.258 117.820 114.554 0.013 0.000 2.743 110 T HA 0.220 4.570 4.350 0.000 0.000 0.293 110 T C 1.311 176.019 174.700 0.014 0.000 0.945 110 T CA 0.189 62.294 62.100 0.009 0.000 1.030 110 T CB 1.231 70.100 68.868 0.001 0.000 0.912 110 T HN 0.975 nan 8.240 nan 0.000 0.483 111 T N 0.860 115.424 114.554 0.017 0.000 2.937 111 T HA 0.464 4.814 4.350 0.000 0.000 0.260 111 T C 0.754 175.466 174.700 0.020 0.000 1.051 111 T CA 0.310 62.426 62.100 0.028 0.000 1.141 111 T CB 0.155 69.044 68.868 0.035 0.000 0.879 111 T HN 0.744 nan 8.240 nan 0.000 0.459 112 A N -0.089 122.733 122.820 0.003 0.000 2.601 112 A HA 0.691 5.011 4.320 0.000 0.000 0.291 112 A C -1.076 176.493 177.584 -0.026 0.000 1.075 112 A CA -0.842 51.191 52.037 -0.006 0.000 0.671 112 A CB 1.328 20.322 19.000 -0.012 0.000 1.277 112 A HN 0.219 nan 8.150 nan 0.000 0.417 113 S N -0.374 115.307 115.700 -0.030 0.000 2.542 113 S HA 0.600 5.070 4.470 0.000 0.000 0.293 113 S C -0.465 174.087 174.600 -0.081 0.000 1.089 113 S CA -0.548 57.617 58.200 -0.058 0.000 0.961 113 S CB 1.709 64.886 63.200 -0.039 0.000 1.062 113 S HN 0.921 nan 8.310 nan 0.000 0.483 114 V N 3.112 122.929 119.914 -0.161 0.000 2.521 114 V HA 0.215 4.335 4.120 0.000 0.000 0.286 114 V C 0.543 176.561 176.094 -0.128 0.000 1.034 114 V CA -0.083 62.084 62.300 -0.221 0.000 1.045 114 V CB -0.073 31.424 31.823 -0.543 0.000 0.974 114 V HN 0.699 nan 8.190 nan 0.000 0.480 115 R N 5.222 125.698 120.500 -0.041 0.000 2.891 115 R HA 0.338 4.678 4.340 0.000 0.000 0.248 115 R C -0.041 176.308 176.300 0.081 0.000 1.439 115 R CA -0.130 55.989 56.100 0.031 0.000 1.288 115 R CB 0.046 30.387 30.300 0.069 0.000 1.212 115 R HN 0.679 nan 8.270 nan 0.000 0.605 116 L N 2.148 123.426 121.223 0.092 0.000 2.912 116 L HA 0.171 4.511 4.340 0.000 0.000 0.240 116 L C 0.187 177.159 176.870 0.170 0.000 1.262 116 L CA -0.319 54.646 54.840 0.209 0.000 1.058 116 L CB -0.701 41.535 42.059 0.295 0.000 1.383 116 L HN 0.489 nan 8.230 nan 0.000 0.512 117 D N -1.224 119.247 120.400 0.118 0.000 2.497 117 D HA 0.313 4.953 4.640 0.000 0.000 0.243 117 D C 0.688 177.040 176.300 0.087 0.000 1.039 117 D CA -0.404 53.648 54.000 0.086 0.000 1.052 117 D CB 2.050 42.883 40.800 0.055 0.000 1.344 117 D HN -0.058 nan 8.370 nan 0.000 0.553 118 G N -0.875 107.957 108.800 0.053 0.000 2.673 118 G HA2 0.204 4.164 3.960 0.000 0.000 0.208 118 G HA3 0.204 4.164 3.960 0.000 0.000 0.208 118 G C 1.297 176.186 174.900 -0.018 0.000 1.128 118 G CA 0.603 45.731 45.100 0.046 0.000 0.805 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.730 124.499 122.820 -0.084 0.000 1.969 119 A HA 0.007 4.327 4.320 0.000 0.000 0.218 119 A C 2.677 180.336 177.584 0.125 0.000 1.169 119 A CA 2.312 54.257 52.037 -0.153 0.000 0.635 119 A CB -0.675 18.294 19.000 -0.053 0.000 0.810 119 A HN 0.697 nan 8.150 nan 0.000 0.445 120 S N 0.355 116.150 115.700 0.160 0.000 2.400 120 S HA -0.150 4.320 4.470 0.000 0.000 0.232 120 S C 1.731 176.483 174.600 0.254 0.000 1.025 120 S CA 1.569 59.905 58.200 0.226 0.000 0.993 120 S CB -0.789 62.494 63.200 0.137 0.000 0.808 120 S HN 0.454 nan 8.310 nan 0.000 0.478 121 L N 0.766 122.116 121.223 0.212 0.000 2.362 121 L HA -0.002 4.338 4.340 0.000 0.000 0.219 121 L C 2.303 179.279 176.870 0.176 0.000 1.134 121 L CA 1.113 56.068 54.840 0.191 0.000 0.807 121 L CB -0.716 41.452 42.059 0.181 0.000 0.927 121 L HN 0.499 nan 8.230 nan 0.000 0.447 122 H N -1.812 117.214 119.070 -0.072 0.000 2.547 122 H HA 0.028 4.584 4.556 0.000 0.000 0.266 122 H C 1.190 176.183 175.328 -0.558 0.000 0.988 122 H CA 0.471 56.331 56.048 -0.312 0.000 1.147 122 H CB 0.393 29.903 29.762 -0.420 0.000 1.365 122 H HN 0.356 nan 8.280 nan 0.000 0.589 123 F N -0.413 119.566 119.950 0.048 0.000 2.640 123 F HA 0.426 4.953 4.527 0.000 0.000 0.285 123 F C 0.810 176.530 175.800 -0.133 0.000 1.031 123 F CA -0.056 57.916 58.000 -0.047 0.000 1.240 123 F CB 1.043 40.003 39.000 -0.067 0.000 1.011 123 F HN -0.039 nan 8.300 nan 0.000 0.656 124 A N 0.465 123.315 122.820 0.050 0.000 2.574 124 A HA 0.637 4.957 4.320 0.000 0.000 0.297 124 A C -2.793 174.811 177.584 0.034 0.000 1.062 124 A CA -1.447 50.541 52.037 -0.082 0.000 0.686 124 A CB 0.676 19.431 19.000 -0.408 0.000 1.285 124 A HN -0.171 nan 8.150 nan 0.000 0.403 125 P HA 0.114 nan 4.420 nan 0.000 0.270 125 P C 0.868 178.251 177.300 0.137 0.000 1.223 125 P CA -0.301 62.850 63.100 0.086 0.000 0.785 125 P CB 0.673 32.419 31.700 0.077 0.000 0.923 126 L N 1.645 122.938 121.223 0.116 0.000 2.129 126 L HA -0.205 4.135 4.340 0.000 0.000 0.212 126 L C 2.260 179.211 176.870 0.134 0.000 1.087 126 L CA 1.873 56.787 54.840 0.123 0.000 0.757 126 L CB -1.222 40.896 42.059 0.099 0.000 0.896 126 L HN 0.464 nan 8.230 nan 0.000 0.434 127 E N -1.091 119.186 120.200 0.129 0.000 2.338 127 E HA -0.244 4.106 4.350 0.000 0.000 0.197 127 E C 0.752 177.430 176.600 0.129 0.000 1.007 127 E CA 0.123 56.589 56.400 0.110 0.000 0.849 127 E CB -0.725 29.028 29.700 0.089 0.000 0.774 127 E HN 0.411 nan 8.360 nan 0.000 0.506 128 F N 4.229 124.202 119.950 0.039 0.000 2.456 128 F HA 0.219 4.746 4.527 0.000 0.000 0.358 128 F C -1.998 173.822 175.800 0.033 0.000 1.095 128 F CA -2.597 55.425 58.000 0.037 0.000 1.216 128 F CB 0.696 39.724 39.000 0.045 0.000 1.125 128 F HN -0.157 nan 8.300 nan 0.000 0.549 129 P HA 0.167 nan 4.420 nan 0.000 0.280 129 P C -1.253 176.050 177.300 0.005 0.000 1.244 129 P CA -0.422 62.588 63.100 -0.151 0.000 0.784 129 P CB 1.273 32.821 31.700 -0.254 0.000 0.913 130 A N 3.929 126.790 122.820 0.069 0.000 3.037 130 A HA 0.269 4.589 4.320 0.000 0.000 0.272 130 A C 0.248 177.858 177.584 0.042 0.000 1.723 130 A CA -0.356 51.736 52.037 0.092 0.000 1.413 130 A CB -0.912 18.127 19.000 0.065 0.000 1.112 130 A HN 0.467 nan 8.150 nan 0.000 0.606 131 V N 1.773 121.710 119.914 0.037 0.000 2.539 131 V HA 0.695 4.815 4.120 0.000 0.000 0.292 131 V C 0.639 176.761 176.094 0.046 0.000 1.045 131 V CA -0.198 62.113 62.300 0.019 0.000 0.945 131 V CB 1.371 33.181 31.823 -0.021 0.000 0.993 131 V HN 0.895 nan 8.190 nan 0.000 0.464 132 A N 4.252 127.099 122.820 0.045 0.000 2.332 132 A HA 0.398 4.718 4.320 0.000 0.000 0.258 132 A C 0.050 177.682 177.584 0.079 0.000 1.087 132 A CA -0.244 51.825 52.037 0.054 0.000 0.802 132 A CB 0.185 19.209 19.000 0.041 0.000 1.042 132 A HN 1.028 nan 8.150 nan 0.000 0.489 133 D N -0.018 120.431 120.400 0.081 0.000 2.424 133 D HA 0.110 4.750 4.640 0.000 0.000 0.244 133 D C 0.670 177.044 176.300 0.122 0.000 1.134 133 D CA 0.076 54.139 54.000 0.105 0.000 0.881 133 D CB 0.172 41.024 40.800 0.087 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.658 122.617 119.950 0.015 0.000 2.186 134 F HA -0.066 4.461 4.527 0.000 0.000 0.299 134 F C 1.824 177.629 175.800 0.009 0.000 1.090 134 F CA 1.205 59.210 58.000 0.009 0.000 1.307 134 F CB 0.181 39.185 39.000 0.006 0.000 1.019 134 F HN 0.519 nan 8.300 nan 0.000 0.489 135 E N -0.512 119.643 120.200 -0.075 0.000 2.106 135 E HA -0.205 4.145 4.350 0.000 0.000 0.192 135 E C 2.311 178.818 176.600 -0.155 0.000 0.984 135 E CA 1.385 57.687 56.400 -0.163 0.000 0.806 135 E CB -0.391 29.298 29.700 -0.018 0.000 0.750 135 E HN 0.449 nan 8.360 nan 0.000 0.458 136 C N 0.407 119.661 119.300 -0.077 0.000 2.446 136 C HA -0.086 4.374 4.460 0.000 0.000 0.277 136 C C 2.857 177.799 174.990 -0.081 0.000 1.275 136 C CA 1.042 60.028 59.018 -0.054 0.000 1.727 136 C CB -0.872 26.867 27.740 -0.002 0.000 2.010 136 C HN 0.498 nan 8.230 nan 0.000 0.486 137 T N 0.613 115.108 114.554 -0.098 0.000 2.746 137 T HA -0.157 4.193 4.350 0.000 0.000 0.267 137 T C 1.800 176.403 174.700 -0.162 0.000 1.039 137 T CA 2.129 64.170 62.100 -0.099 0.000 1.142 137 T CB -0.517 68.317 68.868 -0.058 0.000 0.866 137 T HN 0.587 nan 8.240 nan 0.000 0.444 138 T N 2.039 116.411 114.554 -0.303 0.000 2.708 138 T HA -0.047 4.303 4.350 0.000 0.000 0.266 138 T C 2.404 176.997 174.700 -0.178 0.000 1.037 138 T CA 1.224 63.136 62.100 -0.314 0.000 1.146 138 T CB -0.545 68.012 68.868 -0.519 0.000 0.865 138 T HN 0.441 nan 8.240 nan 0.000 0.435 139 A N 0.886 123.616 122.820 -0.150 0.000 1.930 139 A HA 0.062 4.382 4.320 0.000 0.000 0.217 139 A C 2.281 179.821 177.584 -0.073 0.000 1.175 139 A CA 1.084 53.063 52.037 -0.096 0.000 0.627 139 A CB -0.740 18.213 19.000 -0.078 0.000 0.815 139 A HN 0.470 nan 8.150 nan 0.000 0.443 140 L N -0.809 120.373 121.223 -0.069 0.000 2.109 140 L HA -0.118 4.222 4.340 0.000 0.000 0.207 140 L C 2.483 179.324 176.870 -0.048 0.000 1.086 140 L CA 0.779 55.590 54.840 -0.049 0.000 0.760 140 L CB -0.381 41.656 42.059 -0.036 0.000 0.910 140 L HN 0.233 nan 8.230 nan 0.000 0.437 141 V N -0.289 119.590 119.914 -0.058 0.000 2.358 141 V HA -0.247 3.873 4.120 0.000 0.000 0.246 141 V C 2.326 178.391 176.094 -0.049 0.000 1.047 141 V CA 1.697 63.968 62.300 -0.049 0.000 1.035 141 V CB -0.385 31.407 31.823 -0.052 0.000 0.658 141 V HN 0.443 nan 8.190 nan 0.000 0.452 142 E N 0.145 120.310 120.200 -0.058 0.000 2.150 142 E HA -0.144 4.206 4.350 0.000 0.000 0.193 142 E C 2.284 178.855 176.600 -0.048 0.000 0.985 142 E CA 1.175 57.544 56.400 -0.051 0.000 0.814 142 E CB -0.254 29.412 29.700 -0.056 0.000 0.752 142 E HN 0.598 nan 8.360 nan 0.000 0.466 143 A N 1.306 124.095 122.820 -0.051 0.000 1.968 143 A HA -0.010 4.310 4.320 0.000 0.000 0.217 143 A C 2.337 179.886 177.584 -0.058 0.000 1.169 143 A CA 1.336 53.342 52.037 -0.052 0.000 0.638 143 A CB -0.363 18.607 19.000 -0.051 0.000 0.812 143 A HN 0.274 nan 8.150 nan 0.000 0.446 144 A N -0.016 122.773 122.820 -0.051 0.000 1.930 144 A HA -0.125 4.195 4.320 0.000 0.000 0.217 144 A C 2.090 179.647 177.584 -0.045 0.000 1.175 144 A CA 1.697 53.705 52.037 -0.049 0.000 0.627 144 A CB -0.349 18.631 19.000 -0.034 0.000 0.815 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 K N -0.504 119.872 120.400 -0.040 0.000 2.155 145 K HA -0.060 4.260 4.320 0.000 0.000 0.203 145 K C 2.346 178.925 176.600 -0.035 0.000 1.052 145 K CA 1.102 57.369 56.287 -0.033 0.000 0.948 145 K CB -0.155 32.327 32.500 -0.030 0.000 0.728 145 K HN 0.434 nan 8.250 nan 0.000 0.448 146 S N 1.520 117.194 115.700 -0.043 0.000 2.382 146 S HA -0.130 4.340 4.470 0.000 0.000 0.228 146 S C 1.890 176.459 174.600 -0.051 0.000 1.027 146 S CA 1.406 59.580 58.200 -0.043 0.000 0.991 146 S CB -0.134 63.038 63.200 -0.046 0.000 0.823 146 S HN 0.400 nan 8.310 nan 0.000 0.469 147 I N -2.079 118.447 120.570 -0.073 0.000 3.783 147 I HA 0.478 4.648 4.170 0.000 0.000 0.310 147 I C 0.928 177.004 176.117 -0.067 0.000 1.274 147 I CA 0.516 61.757 61.300 -0.098 0.000 1.294 147 I CB -0.107 37.781 38.000 -0.187 0.000 1.051 147 I HN 0.272 nan 8.210 nan 0.000 0.435 148 G N 1.591 110.368 108.800 -0.037 0.000 2.623 148 G HA2 0.114 4.074 3.960 0.000 0.000 0.281 148 G HA3 0.114 4.074 3.960 0.000 0.000 0.281 148 G C -0.125 174.815 174.900 0.067 0.000 1.087 148 G CA -0.081 45.023 45.100 0.007 0.000 1.244 148 G HN 0.936 nan 8.290 nan 0.000 0.544 149 A N 0.631 123.488 122.820 0.063 0.000 2.322 149 A HA 0.952 5.272 4.320 0.000 0.000 0.327 149 A C 0.531 178.137 177.584 0.035 0.000 1.134 149 A CA -0.010 52.111 52.037 0.139 0.000 0.831 149 A CB 1.228 20.333 19.000 0.174 0.000 1.288 149 A HN 1.011 nan 8.150 nan 0.000 0.472 150 T N 2.456 117.019 114.554 0.015 0.000 2.727 150 T HA 0.459 4.809 4.350 0.000 0.000 0.295 150 T C -0.133 174.479 174.700 -0.147 0.000 0.915 150 T CA 0.374 62.431 62.100 -0.072 0.000 1.066 150 T CB -0.134 68.708 68.868 -0.044 0.000 0.891 150 T HN 0.589 nan 8.240 nan 0.000 0.516 151 T N 4.457 118.867 114.554 -0.240 0.000 2.856 151 T HA 0.424 4.774 4.350 0.000 0.000 0.283 151 T C -0.521 173.927 174.700 -0.420 0.000 1.008 151 T CA -0.832 61.136 62.100 -0.219 0.000 0.997 151 T CB 0.961 69.775 68.868 -0.090 0.000 0.992 151 T HN 0.537 nan 8.240 nan 0.000 0.454 152 H N 0.818 119.902 119.070 0.024 0.000 2.538 152 H HA 0.567 5.123 4.556 0.000 0.000 0.353 152 H C -1.011 174.331 175.328 0.024 0.000 1.109 152 H CA -0.594 55.475 56.048 0.035 0.000 1.192 152 H CB 1.885 31.667 29.762 0.035 0.000 1.555 152 H HN 0.279 nan 8.280 nan 0.000 0.518 153 V N 2.025 122.020 119.914 0.135 0.000 2.448 153 V HA 0.730 4.850 4.120 0.000 0.000 0.295 153 V C 0.539 176.678 176.094 0.076 0.000 1.025 153 V CA -0.237 62.110 62.300 0.079 0.000 0.859 153 V CB 1.388 33.240 31.823 0.049 0.000 0.988 153 V HN 1.100 nan 8.190 nan 0.000 0.431 154 G N 3.040 111.870 108.800 0.051 0.000 2.356 154 G HA2 0.409 4.369 3.960 0.000 0.000 0.281 154 G HA3 0.409 4.369 3.960 0.000 0.000 0.281 154 G C -1.467 173.437 174.900 0.008 0.000 1.246 154 G CA -0.411 44.710 45.100 0.034 0.000 0.889 154 G HN 0.520 nan 8.290 nan 0.000 0.486 155 V N 0.701 120.609 119.914 -0.010 0.000 2.567 155 V HA 0.662 4.782 4.120 0.000 0.000 0.289 155 V C 0.253 176.301 176.094 -0.078 0.000 1.049 155 V CA -0.099 62.176 62.300 -0.041 0.000 0.969 155 V CB 1.381 33.177 31.823 -0.045 0.000 0.995 155 V HN 0.771 nan 8.190 nan 0.000 0.471 156 T N 3.349 117.844 114.554 -0.098 0.000 2.841 156 T HA 0.644 4.994 4.350 0.000 0.000 0.283 156 T C -0.110 174.474 174.700 -0.193 0.000 1.000 156 T CA -0.292 61.731 62.100 -0.128 0.000 0.977 156 T CB 1.638 70.463 68.868 -0.072 0.000 0.979 156 T HN 0.917 nan 8.240 nan 0.000 0.446 157 A N 2.292 124.947 122.820 -0.275 0.000 2.302 157 A HA 0.615 4.935 4.320 0.000 0.000 0.295 157 A C 0.362 177.903 177.584 -0.072 0.000 1.235 157 A CA -0.421 51.426 52.037 -0.317 0.000 0.876 157 A CB 0.330 18.984 19.000 -0.577 0.000 1.133 157 A HN 0.626 nan 8.150 nan 0.000 0.533 158 S N 2.111 117.779 115.700 -0.053 0.000 2.520 158 S HA 0.527 4.997 4.470 0.000 0.000 0.324 158 S C -0.116 174.508 174.600 0.041 0.000 1.069 158 S CA -0.332 57.875 58.200 0.012 0.000 1.121 158 S CB 0.382 63.579 63.200 -0.005 0.000 0.971 158 S HN 0.965 nan 8.310 nan 0.000 0.463 159 S N 3.178 118.907 115.700 0.048 0.000 2.537 159 S HA 0.386 4.856 4.470 0.000 0.000 0.301 159 S C 0.380 174.978 174.600 -0.004 0.000 1.092 159 S CA -0.601 57.610 58.200 0.019 0.000 1.048 159 S CB 1.266 64.425 63.200 -0.068 0.000 1.053 159 S HN 0.695 nan 8.310 nan 0.000 0.501 160 D N 1.747 122.148 120.400 0.001 0.000 2.363 160 D HA 0.118 4.758 4.640 0.000 0.000 0.220 160 D C 0.725 177.015 176.300 -0.017 0.000 0.994 160 D CA 0.830 54.832 54.000 0.003 0.000 0.890 160 D CB 0.210 41.026 40.800 0.027 0.000 0.906 160 D HN 0.714 nan 8.370 nan 0.000 0.530 161 T N -3.895 110.618 114.554 -0.068 0.000 2.916 161 T HA 0.296 4.646 4.350 0.000 0.000 0.292 161 T C 0.474 175.126 174.700 -0.079 0.000 1.055 161 T CA -0.873 61.198 62.100 -0.048 0.000 1.009 161 T CB 1.271 70.096 68.868 -0.073 0.000 1.118 161 T HN -0.134 nan 8.240 nan 0.000 0.497 162 F N -0.150 119.682 119.950 -0.198 0.000 2.387 162 F HA 0.234 4.761 4.527 0.000 0.000 0.294 162 F C 1.015 176.506 175.800 -0.516 0.000 1.093 162 F CA 0.570 58.340 58.000 -0.382 0.000 1.420 162 F CB -0.061 38.652 39.000 -0.477 0.000 1.086 162 F HN 0.682 nan 8.300 nan 0.000 0.531 163 Y N 0.615 120.848 120.300 -0.112 0.000 2.296 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.271 163 Y C -0.463 175.252 175.900 -0.309 0.000 1.102 163 Y CA 0.467 58.455 58.100 -0.187 0.000 1.147 163 Y CB -1.891 36.549 38.460 -0.033 0.000 1.070 163 Y HN -0.212 nan 8.280 nan 0.000 0.495 164 P HA -0.063 nan 4.420 nan 0.000 0.217 164 P C 1.483 178.516 177.300 -0.446 0.000 1.151 164 P CA 2.094 65.046 63.100 -0.246 0.000 0.828 164 P CB -0.188 31.418 31.700 -0.158 0.000 0.788 165 G N -0.065 108.367 108.800 -0.613 0.000 2.559 165 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 165 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 165 G C 1.287 175.822 174.900 -0.609 0.000 1.126 165 G CA 0.262 44.786 45.100 -0.961 0.000 0.778 165 G HN 0.378 nan 8.290 nan 0.000 0.543 166 Q N -0.502 118.908 119.800 -0.649 0.000 2.172 166 Q HA 0.203 4.543 4.340 0.000 0.000 0.217 166 Q C -0.164 175.538 176.000 -0.496 0.000 0.832 166 Q CA -0.323 54.890 55.803 -0.984 0.000 1.010 166 Q CB 0.571 28.572 28.738 -1.228 0.000 1.133 166 Q HN 0.505 nan 8.270 nan 0.000 0.489 167 E N 1.716 121.732 120.200 -0.306 0.000 2.228 167 E HA -0.227 4.123 4.350 0.000 0.000 0.213 167 E C -0.824 175.607 176.600 -0.282 0.000 1.282 167 E CA 0.314 56.566 56.400 -0.247 0.000 0.707 167 E CB -0.411 29.291 29.700 0.004 0.000 1.150 167 E HN 0.338 nan 8.360 nan 0.000 0.362 168 R N 0.186 120.497 120.500 -0.314 0.000 2.265 168 R HA 0.221 4.561 4.340 0.000 0.000 0.319 168 R C 0.264 176.433 176.300 -0.219 0.000 1.006 168 R CA -0.179 55.831 56.100 -0.150 0.000 0.880 168 R CB 0.544 30.824 30.300 -0.033 0.000 1.077 168 R HN 0.204 nan 8.270 nan 0.000 0.454 169 Y N -0.537 119.790 120.300 0.047 0.000 2.444 169 Y HA 0.063 4.613 4.550 0.000 0.000 0.249 169 Y C 0.648 176.569 175.900 0.035 0.000 1.134 169 Y CA -0.144 57.978 58.100 0.035 0.000 1.261 169 Y CB 0.638 39.111 38.460 0.022 0.000 1.143 169 Y HN 0.465 nan 8.280 nan 0.000 0.523 170 D N 1.742 122.247 120.400 0.175 0.000 2.688 170 D HA 0.081 4.721 4.640 0.000 0.000 0.228 170 D C 0.089 176.435 176.300 0.077 0.000 1.116 170 D CA 0.349 54.424 54.000 0.125 0.000 1.023 170 D CB -0.115 40.764 40.800 0.132 0.000 1.100 170 D HN 0.278 nan 8.370 nan 0.000 0.487 171 T N -2.719 111.856 114.554 0.035 0.000 2.831 171 T HA 0.168 4.518 4.350 0.000 0.000 0.287 171 T C 1.061 175.770 174.700 0.016 0.000 1.070 171 T CA -0.798 61.279 62.100 -0.039 0.000 1.010 171 T CB 0.686 69.504 68.868 -0.082 0.000 1.264 171 T HN 0.129 nan 8.240 nan 0.000 0.532 172 Y N 1.240 121.479 120.300 -0.100 0.000 2.181 172 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 172 Y C 2.775 178.657 175.900 -0.031 0.000 1.146 172 Y CA 2.456 60.519 58.100 -0.062 0.000 1.164 172 Y CB -0.212 38.205 38.460 -0.073 0.000 0.982 172 Y HN 0.743 nan 8.280 nan 0.000 0.515 173 S N -1.086 114.550 115.700 -0.106 0.000 2.406 173 S HA 0.126 4.596 4.470 0.000 0.000 0.224 173 S C 1.876 176.424 174.600 -0.087 0.000 1.030 173 S CA 0.665 58.773 58.200 -0.155 0.000 0.958 173 S CB -0.507 62.679 63.200 -0.023 0.000 0.811 173 S HN 0.933 nan 8.310 nan 0.000 0.489 174 G N 1.975 110.766 108.800 -0.016 0.000 2.155 174 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 174 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 174 G C 0.026 175.020 174.900 0.155 0.000 0.983 174 G CA 0.401 45.539 45.100 0.064 0.000 0.676 174 G HN 1.018 nan 8.290 nan 0.000 0.528 175 R N -1.444 119.118 120.500 0.102 0.000 2.803 175 R HA 0.838 5.178 4.340 0.000 0.000 0.276 175 R C -1.061 175.272 176.300 0.056 0.000 0.978 175 R CA -1.064 55.118 56.100 0.138 0.000 0.939 175 R CB 2.263 32.613 30.300 0.083 0.000 1.179 175 R HN 0.254 nan 8.270 nan 0.000 0.472 176 V N 2.494 122.461 119.914 0.089 0.000 2.531 176 V HA 0.244 4.364 4.120 0.000 0.000 0.301 176 V C -0.017 176.144 176.094 0.112 0.000 1.034 176 V CA -1.063 61.240 62.300 0.005 0.000 0.865 176 V CB 1.829 33.543 31.823 -0.182 0.000 0.995 176 V HN 0.692 nan 8.190 nan 0.000 0.424 177 V N 5.998 125.992 119.914 0.133 0.000 2.928 177 V HA 0.008 4.128 4.120 0.000 0.000 0.307 177 V C 1.913 178.116 176.094 0.182 0.000 1.105 177 V CA 0.725 63.123 62.300 0.164 0.000 1.223 177 V CB 0.822 32.764 31.823 0.198 0.000 0.930 177 V HN 0.979 nan 8.190 nan 0.000 0.499 178 R N 3.062 123.642 120.500 0.134 0.000 2.113 178 R HA -0.256 4.084 4.340 0.000 0.000 0.244 178 R C 1.960 178.307 176.300 0.077 0.000 1.142 178 R CA 2.739 58.897 56.100 0.097 0.000 0.953 178 R CB -0.624 29.720 30.300 0.072 0.000 0.860 178 R HN 0.996 nan 8.270 nan 0.000 0.438 179 H N -1.059 117.999 119.070 -0.020 0.000 2.426 179 H HA -0.141 4.415 4.556 0.000 0.000 0.298 179 H C 1.134 176.279 175.328 -0.305 0.000 1.107 179 H CA 2.289 58.227 56.048 -0.182 0.000 1.298 179 H CB -0.134 29.472 29.762 -0.260 0.000 1.377 179 H HN 0.235 nan 8.280 nan 0.000 0.519 180 F N -0.273 119.708 119.950 0.052 0.000 2.695 180 F HA 0.199 4.726 4.527 0.000 0.000 0.303 180 F C 0.817 176.608 175.800 -0.014 0.000 1.091 180 F CA -0.297 57.708 58.000 0.008 0.000 1.300 180 F CB 0.399 39.441 39.000 0.069 0.000 1.071 180 F HN -0.190 nan 8.300 nan 0.000 0.578 181 K N 1.015 121.494 120.400 0.131 0.000 2.412 181 K HA 0.169 4.489 4.320 0.000 0.000 0.284 181 K C 1.072 177.694 176.600 0.036 0.000 1.046 181 K CA 0.858 57.218 56.287 0.122 0.000 0.999 181 K CB 0.395 32.962 32.500 0.111 0.000 0.941 181 K HN 0.410 nan 8.250 nan 0.000 0.474 182 G N 2.195 111.033 108.800 0.063 0.000 2.155 182 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 182 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 182 G C 0.925 175.754 174.900 -0.117 0.000 0.983 182 G CA 0.919 46.010 45.100 -0.014 0.000 0.676 182 G HN 0.646 nan 8.290 nan 0.000 0.528 183 S N -0.842 114.792 115.700 -0.110 0.000 2.387 183 S HA 0.072 4.542 4.470 0.000 0.000 0.226 183 S C 2.252 176.608 174.600 -0.407 0.000 1.026 183 S CA 1.503 59.495 58.200 -0.347 0.000 0.972 183 S CB -0.268 62.889 63.200 -0.070 0.000 0.814 183 S HN 0.580 nan 8.310 nan 0.000 0.477 184 M N 1.478 121.097 119.600 0.031 0.000 2.108 184 M HA -0.132 4.348 4.480 0.000 0.000 0.261 184 M C 2.400 178.730 176.300 0.049 0.000 1.066 184 M CA 1.936 57.355 55.300 0.198 0.000 1.107 184 M CB -0.271 32.497 32.600 0.281 0.000 1.356 184 M HN 0.454 nan 8.290 nan 0.000 0.406 185 E N -0.248 119.942 120.200 -0.017 0.000 2.110 185 E HA -0.285 4.065 4.350 0.000 0.000 0.193 185 E C 1.781 178.331 176.600 -0.084 0.000 0.988 185 E CA 1.664 58.044 56.400 -0.032 0.000 0.804 185 E CB 0.028 29.707 29.700 -0.035 0.000 0.745 185 E HN 0.530 nan 8.360 nan 0.000 0.458 186 E N -0.149 119.918 120.200 -0.223 0.000 2.051 186 E HA -0.179 4.171 4.350 0.000 0.000 0.192 186 E C 1.658 178.173 176.600 -0.143 0.000 0.991 186 E CA 1.716 57.941 56.400 -0.292 0.000 0.799 186 E CB -0.295 29.066 29.700 -0.565 0.000 0.748 186 E HN 0.370 nan 8.360 nan 0.000 0.449 187 W N 0.666 121.962 121.300 -0.008 0.000 2.358 187 W HA -0.165 4.495 4.660 0.000 0.000 0.303 187 W C 2.550 179.038 176.519 -0.053 0.000 1.208 187 W CA 0.547 57.868 57.345 -0.040 0.000 1.274 187 W CB -0.228 29.183 29.460 -0.083 0.000 1.138 187 W HN 0.171 nan 8.180 nan 0.000 0.515 188 Q N 0.394 120.287 119.800 0.155 0.000 2.096 188 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 188 Q C 2.495 178.533 176.000 0.062 0.000 0.982 188 Q CA 1.846 57.696 55.803 0.079 0.000 0.850 188 Q CB -0.587 28.181 28.738 0.051 0.000 0.901 188 Q HN 0.331 nan 8.270 nan 0.000 0.422 189 A N 0.289 123.136 122.820 0.046 0.000 2.015 189 A HA -0.107 4.213 4.320 0.000 0.000 0.219 189 A C 1.815 179.427 177.584 0.047 0.000 1.163 189 A CA 1.074 53.129 52.037 0.030 0.000 0.646 189 A CB -0.287 18.715 19.000 0.003 0.000 0.806 189 A HN 0.306 nan 8.150 nan 0.000 0.448 190 M N -1.301 118.349 119.600 0.084 0.000 2.561 190 M HA 0.177 4.657 4.480 0.000 0.000 0.238 190 M C 1.276 177.624 176.300 0.079 0.000 1.131 190 M CA 0.746 56.105 55.300 0.098 0.000 1.046 190 M CB 0.296 32.999 32.600 0.173 0.000 1.532 190 M HN 0.594 nan 8.290 nan 0.000 0.497 191 G N 0.752 109.593 108.800 0.069 0.000 2.143 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.249 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.249 191 G C 0.043 174.966 174.900 0.038 0.000 0.981 191 G CA -0.227 44.904 45.100 0.053 0.000 0.665 191 G HN 0.307 nan 8.290 nan 0.000 0.528 192 V N 1.719 121.653 119.914 0.033 0.000 2.599 192 V HA 0.188 4.308 4.120 0.000 0.000 0.300 192 V C 1.884 177.935 176.094 -0.072 0.000 1.034 192 V CA 1.040 63.318 62.300 -0.038 0.000 1.115 192 V CB 1.192 32.968 31.823 -0.077 0.000 0.934 192 V HN 0.404 nan 8.190 nan 0.000 0.485 193 M N 3.201 122.744 119.600 -0.095 0.000 2.193 193 M HA 0.074 4.554 4.480 0.000 0.000 0.265 193 M C 0.715 176.922 176.300 -0.156 0.000 1.071 193 M CA 1.221 56.454 55.300 -0.112 0.000 1.140 193 M CB -0.031 32.520 32.600 -0.083 0.000 1.369 193 M HN 0.963 nan 8.290 nan 0.000 0.423 194 N N -1.729 116.855 118.700 -0.193 0.000 3.116 194 N HA 0.178 4.918 4.740 0.000 0.000 0.244 194 N C -1.964 173.391 175.510 -0.258 0.000 1.485 194 N CA -0.677 52.261 53.050 -0.185 0.000 0.884 194 N CB 1.233 39.670 38.487 -0.084 0.000 1.415 194 N HN 0.032 nan 8.380 nan 0.000 0.524 195 Y N -0.448 119.812 120.300 -0.067 0.000 2.377 195 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 195 Y C 0.169 176.030 175.900 -0.066 0.000 1.011 195 Y CA -0.372 57.677 58.100 -0.084 0.000 1.093 195 Y CB 1.743 40.136 38.460 -0.111 0.000 1.201 195 Y HN 0.771 nan 8.280 nan 0.000 0.455 196 E N 0.532 120.809 120.200 0.129 0.000 2.421 196 E HA 0.468 4.818 4.350 0.000 0.000 0.265 196 E C -1.010 175.624 176.600 0.057 0.000 0.990 196 E CA -0.795 55.650 56.400 0.076 0.000 0.874 196 E CB 1.168 30.896 29.700 0.048 0.000 1.646 196 E HN 0.531 nan 8.360 nan 0.000 0.451 197 M N -0.541 119.085 119.600 0.043 0.000 2.340 197 M HA 0.335 4.815 4.480 0.000 0.000 0.345 197 M C -0.151 176.161 176.300 0.020 0.000 1.008 197 M CA 0.285 55.604 55.300 0.031 0.000 0.987 197 M CB 0.638 33.261 32.600 0.038 0.000 1.598 197 M HN 0.558 nan 8.290 nan 0.000 0.569 198 E N -1.025 119.184 120.200 0.015 0.000 2.603 198 E HA 0.056 4.406 4.350 0.000 0.000 0.218 198 E C 1.754 178.352 176.600 -0.004 0.000 0.878 198 E CA 0.505 56.908 56.400 0.005 0.000 1.348 198 E CB 0.451 30.154 29.700 0.006 0.000 1.318 198 E HN 0.295 nan 8.360 nan 0.000 0.673 199 S N 0.928 116.628 115.700 -0.001 0.000 2.382 199 S HA -0.126 4.344 4.470 0.000 0.000 0.228 199 S C 2.219 176.813 174.600 -0.010 0.000 1.027 199 S CA 1.013 59.209 58.200 -0.007 0.000 0.991 199 S CB -0.277 62.920 63.200 -0.005 0.000 0.823 199 S HN 0.233 nan 8.310 nan 0.000 0.469 200 A N 1.776 124.595 122.820 -0.002 0.000 1.902 200 A HA -0.044 4.276 4.320 0.000 0.000 0.217 200 A C 2.452 180.041 177.584 0.008 0.000 1.181 200 A CA 2.170 54.212 52.037 0.010 0.000 0.623 200 A CB -1.701 17.311 19.000 0.021 0.000 0.818 200 A HN 0.574 nan 8.150 nan 0.000 0.443 201 T N 0.003 114.554 114.554 -0.005 0.000 2.674 201 T HA -0.126 4.224 4.350 0.000 0.000 0.265 201 T C 1.880 176.508 174.700 -0.121 0.000 1.039 201 T CA 1.524 63.607 62.100 -0.029 0.000 1.150 201 T CB -0.435 68.425 68.868 -0.014 0.000 0.864 201 T HN 0.344 nan 8.240 nan 0.000 0.427 202 L N 1.062 122.219 121.223 -0.111 0.000 1.989 202 L HA -0.025 4.315 4.340 0.000 0.000 0.211 202 L C 2.214 178.996 176.870 -0.146 0.000 1.071 202 L CA 1.728 56.471 54.840 -0.160 0.000 0.749 202 L CB -0.704 41.294 42.059 -0.103 0.000 0.890 202 L HN 0.248 nan 8.230 nan 0.000 0.431 203 L N -1.317 119.866 121.223 -0.065 0.000 2.093 203 L HA -0.182 4.158 4.340 0.000 0.000 0.208 203 L C 2.356 179.229 176.870 0.005 0.000 1.085 203 L CA 1.646 56.475 54.840 -0.017 0.000 0.755 203 L CB -1.140 40.928 42.059 0.015 0.000 0.904 203 L HN 0.319 nan 8.230 nan 0.000 0.435 204 T N 0.586 115.140 114.554 0.000 0.000 2.737 204 T HA -0.207 4.143 4.350 0.000 0.000 0.265 204 T C 1.865 176.489 174.700 -0.128 0.000 1.038 204 T CA 1.874 63.998 62.100 0.041 0.000 1.144 204 T CB -0.234 68.680 68.868 0.076 0.000 0.866 204 T HN 0.443 nan 8.240 nan 0.000 0.434 205 M N 0.187 119.575 119.600 -0.355 0.000 2.229 205 M HA -0.007 4.473 4.480 0.000 0.000 0.264 205 M C 2.189 178.244 176.300 -0.408 0.000 1.063 205 M CA 1.482 56.350 55.300 -0.719 0.000 1.114 205 M CB -1.006 30.715 32.600 -1.465 0.000 1.387 205 M HN 0.178 nan 8.290 nan 0.000 0.420 206 C N 1.251 120.395 119.300 -0.259 0.000 2.486 206 C HA 0.209 4.669 4.460 0.000 0.000 0.279 206 C C 3.248 178.227 174.990 -0.017 0.000 1.302 206 C CA 0.921 59.861 59.018 -0.129 0.000 1.720 206 C CB -1.033 26.654 27.740 -0.088 0.000 2.030 206 C HN 0.761 nan 8.230 nan 0.000 0.490 207 A N 0.950 123.794 122.820 0.039 0.000 2.067 207 A HA -0.101 4.219 4.320 0.000 0.000 0.219 207 A C 2.107 179.792 177.584 0.168 0.000 1.158 207 A CA 1.980 54.108 52.037 0.152 0.000 0.661 207 A CB -0.521 18.638 19.000 0.266 0.000 0.801 207 A HN 0.701 nan 8.150 nan 0.000 0.452 208 S N -1.999 113.700 115.700 -0.001 0.000 2.556 208 S HA 0.193 4.663 4.470 0.000 0.000 0.216 208 S C 0.912 175.480 174.600 -0.053 0.000 0.970 208 S CA 0.172 58.291 58.200 -0.136 0.000 0.912 208 S CB 0.120 63.048 63.200 -0.452 0.000 0.790 208 S HN 0.617 nan 8.310 nan 0.000 0.504 209 Q N 0.226 120.015 119.800 -0.017 0.000 2.093 209 Q HA 0.338 4.678 4.340 0.000 0.000 0.217 209 Q C 0.625 176.644 176.000 0.032 0.000 0.785 209 Q CA 0.088 55.895 55.803 0.005 0.000 1.038 209 Q CB 1.153 29.884 28.738 -0.012 0.000 1.190 209 Q HN 0.639 nan 8.270 nan 0.000 0.468 210 G N 1.535 110.363 108.800 0.047 0.000 2.176 210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 210 G C -0.181 174.762 174.900 0.072 0.000 1.024 210 G CA 0.170 45.306 45.100 0.060 0.000 0.755 210 G HN 0.235 nan 8.290 nan 0.000 0.507 211 L N -0.408 120.864 121.223 0.082 0.000 2.334 211 L HA 0.644 4.984 4.340 0.000 0.000 0.276 211 L C 0.937 177.889 176.870 0.137 0.000 1.014 211 L CA -1.158 53.763 54.840 0.135 0.000 0.815 211 L CB 1.427 43.608 42.059 0.203 0.000 1.268 211 L HN 0.051 nan 8.230 nan 0.000 0.428 212 R N 1.898 122.488 120.500 0.150 0.000 2.308 212 R HA 0.752 5.092 4.340 0.000 0.000 0.305 212 R C -0.632 175.772 176.300 0.172 0.000 1.053 212 R CA -0.436 55.739 56.100 0.124 0.000 0.957 212 R CB 1.392 31.738 30.300 0.078 0.000 1.022 212 R HN 0.722 nan 8.270 nan 0.000 0.461 213 A N 1.431 124.325 122.820 0.125 0.000 2.486 213 A HA 0.784 5.104 4.320 0.000 0.000 0.300 213 A C -0.771 176.857 177.584 0.073 0.000 1.048 213 A CA -0.635 51.475 52.037 0.122 0.000 0.696 213 A CB 2.238 21.288 19.000 0.083 0.000 1.278 213 A HN 0.761 nan 8.150 nan 0.000 0.405 214 G N -0.193 108.646 108.800 0.066 0.000 2.619 214 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 214 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 214 G C -1.256 173.664 174.900 0.033 0.000 1.334 214 G CA -0.555 44.566 45.100 0.036 0.000 0.934 214 G HN 1.099 nan 8.290 nan 0.000 0.476 215 M N 1.735 121.348 119.600 0.020 0.000 2.267 215 M HA 0.722 5.202 4.480 0.000 0.000 0.289 215 M C -1.801 174.507 176.300 0.013 0.000 1.043 215 M CA -0.826 54.484 55.300 0.018 0.000 0.928 215 M CB 2.050 34.659 32.600 0.014 0.000 1.613 215 M HN 0.690 nan 8.290 nan 0.000 0.450 216 V N 4.141 124.063 119.914 0.014 0.000 2.841 216 V HA 1.038 5.158 4.120 0.000 0.000 0.310 216 V C -1.667 174.438 176.094 0.018 0.000 1.090 216 V CA 0.111 62.419 62.300 0.014 0.000 0.930 216 V CB 1.950 33.778 31.823 0.008 0.000 1.014 216 V HN 1.187 nan 8.190 nan 0.000 0.425 217 A N 3.785 126.618 122.820 0.023 0.000 2.572 217 A HA 0.929 5.249 4.320 0.000 0.000 0.295 217 A C -0.304 177.300 177.584 0.034 0.000 1.072 217 A CA -0.154 51.899 52.037 0.026 0.000 0.691 217 A CB 1.960 20.973 19.000 0.023 0.000 1.291 217 A HN 1.592 nan 8.150 nan 0.000 0.404 218 G N 0.092 108.912 108.800 0.034 0.000 2.372 218 G HA2 0.535 4.495 3.960 0.000 0.000 0.323 218 G HA3 0.535 4.495 3.960 0.000 0.000 0.323 218 G C -0.591 174.325 174.900 0.028 0.000 1.152 218 G CA -0.396 44.727 45.100 0.038 0.000 0.906 218 G HN 0.930 nan 8.290 nan 0.000 0.460 219 V N 3.837 123.766 119.914 0.024 0.000 2.439 219 V HA 0.103 4.223 4.120 0.000 0.000 0.271 219 V C 1.334 177.433 176.094 0.009 0.000 1.040 219 V CA 0.081 62.389 62.300 0.013 0.000 1.002 219 V CB 0.506 32.331 31.823 0.003 0.000 1.000 219 V HN 0.781 nan 8.190 nan 0.000 0.477 220 I N 3.052 123.630 120.570 0.014 0.000 4.070 220 I HA 0.494 4.664 4.170 0.000 0.000 0.328 220 I C 0.294 176.420 176.117 0.014 0.000 1.298 220 I CA 0.364 61.672 61.300 0.014 0.000 1.173 220 I CB 0.935 38.947 38.000 0.020 0.000 1.051 220 I HN 0.412 nan 8.210 nan 0.000 0.409 221 V N 1.416 121.339 119.914 0.015 0.000 3.048 221 V HA 0.442 4.562 4.120 0.000 0.000 0.303 221 V C -1.689 174.407 176.094 0.003 0.000 1.214 221 V CA -0.612 61.696 62.300 0.013 0.000 0.984 221 V CB 2.430 34.269 31.823 0.026 0.000 1.054 221 V HN 0.352 nan 8.190 nan 0.000 0.430 222 N N 4.358 123.057 118.700 -0.001 0.000 2.417 222 N HA 0.392 5.132 4.740 0.000 0.000 0.274 222 N C 0.685 176.198 175.510 0.005 0.000 0.987 222 N CA -0.590 52.454 53.050 -0.010 0.000 0.912 222 N CB 1.864 40.337 38.487 -0.024 0.000 1.177 222 N HN 0.572 nan 8.380 nan 0.000 0.490 223 R N 0.937 121.446 120.500 0.015 0.000 2.189 223 R HA -0.056 4.284 4.340 0.000 0.000 0.223 223 R C 1.492 177.811 176.300 0.031 0.000 1.092 223 R CA 1.344 57.463 56.100 0.032 0.000 0.989 223 R CB -0.654 29.684 30.300 0.063 0.000 0.876 223 R HN 0.705 nan 8.270 nan 0.000 0.457 224 T N -2.800 111.766 114.554 0.020 0.000 3.067 224 T HA 0.060 4.410 4.350 0.000 0.000 0.257 224 T C 1.041 175.750 174.700 0.015 0.000 1.105 224 T CA 0.170 62.282 62.100 0.019 0.000 1.104 224 T CB 0.360 69.236 68.868 0.014 0.000 0.925 224 T HN 0.105 nan 8.240 nan 0.000 0.498 232 E N 0.924 121.122 120.200 -0.003 0.000 2.017 232 E HA -0.160 4.190 4.350 0.000 0.000 0.193 232 E C 1.748 178.342 176.600 -0.009 0.000 0.997 232 E CA 2.003 58.400 56.400 -0.006 0.000 0.804 232 E CB -0.856 28.841 29.700 -0.005 0.000 0.757 232 E HN 0.604 nan 8.360 nan 0.000 0.448 233 T N -1.382 113.165 114.554 -0.010 0.000 3.055 233 T HA 0.042 4.392 4.350 0.000 0.000 0.265 233 T C 1.873 176.564 174.700 -0.014 0.000 1.111 233 T CA 0.530 62.620 62.100 -0.017 0.000 1.118 233 T CB 0.008 68.864 68.868 -0.021 0.000 0.909 233 T HN 0.059 nan 8.240 nan 0.000 0.501 234 M N 1.325 120.921 119.600 -0.007 0.000 2.159 234 M HA -0.066 4.414 4.480 0.000 0.000 0.263 234 M C 2.764 179.062 176.300 -0.002 0.000 1.063 234 M CA 2.137 57.436 55.300 -0.002 0.000 1.110 234 M CB -0.524 32.076 32.600 0.000 0.000 1.374 234 M HN 0.545 nan 8.290 nan 0.000 0.411 235 K N -0.230 120.167 120.400 -0.004 0.000 2.167 235 K HA -0.142 4.178 4.320 0.000 0.000 0.203 235 K C 1.594 178.196 176.600 0.003 0.000 1.052 235 K CA 1.535 57.820 56.287 -0.003 0.000 0.956 235 K CB -0.849 31.648 32.500 -0.006 0.000 0.735 235 K HN 0.616 nan 8.250 nan 0.000 0.451 236 Q N -0.209 119.590 119.800 -0.001 0.000 2.123 236 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 236 Q C 2.232 178.239 176.000 0.012 0.000 0.966 236 Q CA 1.890 57.694 55.803 0.002 0.000 0.845 236 Q CB -0.015 28.711 28.738 -0.021 0.000 0.907 236 Q HN 0.618 nan 8.270 nan 0.000 0.439 237 T N 0.587 115.138 114.554 -0.004 0.000 2.746 237 T HA -0.135 4.215 4.350 0.000 0.000 0.267 237 T C 1.362 176.095 174.700 0.055 0.000 1.039 237 T CA 1.235 63.341 62.100 0.010 0.000 1.142 237 T CB -0.113 68.752 68.868 -0.005 0.000 0.866 237 T HN 0.337 nan 8.240 nan 0.000 0.444 238 E N 0.753 120.973 120.200 0.034 0.000 2.106 238 E HA -0.065 4.285 4.350 0.000 0.000 0.192 238 E C 2.534 179.155 176.600 0.035 0.000 0.984 238 E CA 0.858 57.275 56.400 0.028 0.000 0.806 238 E CB -0.047 29.658 29.700 0.008 0.000 0.750 238 E HN 0.330 nan 8.360 nan 0.000 0.458 239 S N -0.400 115.326 115.700 0.043 0.000 2.383 239 S HA -0.151 4.319 4.470 0.000 0.000 0.227 239 S C 1.722 176.364 174.600 0.071 0.000 1.026 239 S CA 0.645 58.870 58.200 0.042 0.000 0.981 239 S CB -0.249 62.975 63.200 0.041 0.000 0.818 239 S HN 0.384 nan 8.310 nan 0.000 0.472 240 H N 0.658 119.720 119.070 -0.014 0.000 2.321 240 H HA -0.026 4.530 4.556 0.000 0.000 0.300 240 H C 2.364 177.685 175.328 -0.013 0.000 1.087 240 H CA 1.397 57.438 56.048 -0.012 0.000 1.319 240 H CB -0.091 29.666 29.762 -0.009 0.000 1.379 240 H HN 0.436 nan 8.280 nan 0.000 0.501 241 A N 0.241 123.116 122.820 0.092 0.000 1.897 241 A HA -0.079 4.242 4.320 0.000 0.000 0.215 241 A C 2.708 180.290 177.584 -0.003 0.000 1.181 241 A CA 1.132 53.190 52.037 0.035 0.000 0.620 241 A CB -0.722 18.305 19.000 0.044 0.000 0.821 241 A HN 0.246 nan 8.150 nan 0.000 0.443 242 V N 0.391 120.302 119.914 -0.004 0.000 2.407 242 V HA -0.241 3.879 4.120 0.000 0.000 0.248 242 V C 3.196 179.269 176.094 -0.036 0.000 1.055 242 V CA 2.584 64.872 62.300 -0.020 0.000 1.049 242 V CB -1.065 30.745 31.823 -0.023 0.000 0.662 242 V HN 0.734 nan 8.190 nan 0.000 0.455 243 K N -0.124 120.244 120.400 -0.053 0.000 2.147 243 K HA -0.137 4.183 4.320 0.000 0.000 0.205 243 K C 1.883 178.436 176.600 -0.078 0.000 1.049 243 K CA 1.980 58.223 56.287 -0.074 0.000 0.936 243 K CB -0.767 31.667 32.500 -0.110 0.000 0.722 243 K HN 0.566 nan 8.250 nan 0.000 0.446 244 I N -0.246 120.276 120.570 -0.081 0.000 2.286 244 I HA -0.163 4.007 4.170 0.000 0.000 0.245 244 I C 2.416 178.506 176.117 -0.045 0.000 1.104 244 I CA 0.815 62.074 61.300 -0.069 0.000 1.397 244 I CB 0.033 37.996 38.000 -0.062 0.000 1.072 244 I HN 0.193 nan 8.210 nan 0.000 0.417 245 V N 0.344 120.239 119.914 -0.033 0.000 2.515 245 V HA -0.182 3.938 4.120 0.000 0.000 0.250 245 V C 2.277 178.356 176.094 -0.024 0.000 1.058 245 V CA 1.524 63.811 62.300 -0.022 0.000 1.064 245 V CB 0.192 32.009 31.823 -0.010 0.000 0.675 245 V HN 0.215 nan 8.190 nan 0.000 0.461 246 V N -0.223 119.673 119.914 -0.029 0.000 2.407 246 V HA -0.136 3.984 4.120 0.000 0.000 0.245 246 V C 2.473 178.548 176.094 -0.031 0.000 1.041 246 V CA 1.952 64.235 62.300 -0.028 0.000 1.040 246 V CB -0.531 31.274 31.823 -0.030 0.000 0.671 246 V HN 0.608 nan 8.190 nan 0.000 0.455 247 E N 1.033 121.210 120.200 -0.039 0.000 2.150 247 E HA -0.143 4.207 4.350 0.000 0.000 0.193 247 E C 2.099 178.676 176.600 -0.039 0.000 0.985 247 E CA 1.533 57.909 56.400 -0.040 0.000 0.814 247 E CB -0.403 29.268 29.700 -0.050 0.000 0.752 247 E HN 0.505 nan 8.360 nan 0.000 0.466 248 A N 0.708 123.505 122.820 -0.038 0.000 1.898 248 A HA 0.002 4.322 4.320 0.000 0.000 0.216 248 A C 2.435 179.998 177.584 -0.035 0.000 1.181 248 A CA 1.848 53.862 52.037 -0.039 0.000 0.620 248 A CB -0.954 18.024 19.000 -0.036 0.000 0.819 248 A HN 0.364 nan 8.150 nan 0.000 0.442 249 A N -0.234 122.568 122.820 -0.030 0.000 1.978 249 A HA -0.181 4.139 4.320 0.000 0.000 0.220 249 A C 2.211 179.777 177.584 -0.030 0.000 1.170 249 A CA 1.536 53.555 52.037 -0.030 0.000 0.636 249 A CB -0.481 18.503 19.000 -0.026 0.000 0.810 249 A HN 0.550 nan 8.150 nan 0.000 0.448 250 R N -0.818 119.665 120.500 -0.029 0.000 2.091 250 R HA -0.099 4.241 4.340 0.000 0.000 0.238 250 R C 2.161 178.445 176.300 -0.027 0.000 1.136 250 R CA 1.678 57.762 56.100 -0.026 0.000 0.959 250 R CB -0.221 30.063 30.300 -0.026 0.000 0.856 250 R HN 0.473 nan 8.270 nan 0.000 0.437 251 R N -0.004 120.477 120.500 -0.032 0.000 2.299 251 R HA 0.060 4.400 4.340 0.000 0.000 0.197 251 R C 1.253 177.533 176.300 -0.033 0.000 0.971 251 R CA 0.496 56.576 56.100 -0.033 0.000 1.030 251 R CB 0.257 30.533 30.300 -0.040 0.000 0.932 251 R HN 0.168 nan 8.270 nan 0.000 0.477 252 L N 0.308 121.512 121.223 -0.033 0.000 2.808 252 L HA 0.235 4.575 4.340 0.000 0.000 0.246 252 L C 0.241 177.092 176.870 -0.031 0.000 1.153 252 L CA -0.236 54.584 54.840 -0.032 0.000 0.956 252 L CB 0.286 42.324 42.059 -0.035 0.000 1.270 252 L HN 0.035 nan 8.230 nan 0.000 0.528 253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502