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_A 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 0.000 176.083 176.117 -0.056 0.000 1.063 2 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 2 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 3 T N 4.020 118.533 114.554 -0.068 0.000 2.929 3 T HA 0.858 5.207 4.350 -0.001 0.000 0.284 3 T C -0.693 174.029 174.700 0.037 0.000 1.014 3 T CA -0.743 61.364 62.100 0.013 0.000 1.051 3 T CB 1.890 70.826 68.868 0.114 0.000 1.028 3 T HN 0.436 nan 8.240 nan 0.000 0.485 4 L N 1.921 123.154 121.223 0.017 0.000 2.385 4 L HA 0.599 4.939 4.340 -0.001 0.000 0.273 4 L C -0.420 176.363 176.870 -0.144 0.000 0.990 4 L CA -0.789 54.047 54.840 -0.007 0.000 0.821 4 L CB 2.478 44.593 42.059 0.092 0.000 1.279 4 L HN 0.837 nan 8.230 nan 0.000 0.412 5 T N 0.885 115.348 114.554 -0.151 0.000 2.937 5 T HA 0.622 4.972 4.350 -0.001 0.000 0.297 5 T C -0.278 174.289 174.700 -0.220 0.000 0.991 5 T CA -0.605 61.365 62.100 -0.215 0.000 0.990 5 T CB 1.859 70.652 68.868 -0.124 0.000 0.991 5 T HN 0.779 nan 8.240 nan 0.000 0.440 6 T N -1.084 113.314 114.554 -0.260 0.000 2.754 6 T HA 0.583 4.932 4.350 -0.001 0.000 0.296 6 T C -0.871 173.794 174.700 -0.059 0.000 1.205 6 T CA -0.769 61.176 62.100 -0.258 0.000 1.009 6 T CB 1.903 70.272 68.868 -0.831 0.000 1.368 6 T HN 0.401 nan 8.240 nan 0.000 0.509 7 D N -0.572 119.874 120.400 0.076 0.000 2.501 7 D HA 0.168 4.807 4.640 -0.001 0.000 0.224 7 D C 0.875 177.355 176.300 0.300 0.000 1.202 7 D CA -0.487 53.596 54.000 0.139 0.000 0.829 7 D CB -0.351 40.492 40.800 0.072 0.000 1.023 7 D HN 0.314 nan 8.370 nan 0.000 0.499 8 F N 2.571 122.593 119.950 0.120 0.000 2.192 8 F HA 0.178 4.705 4.527 -0.001 0.000 0.301 8 F C 1.959 177.848 175.800 0.149 0.000 1.079 8 F CA 1.120 59.198 58.000 0.130 0.000 1.303 8 F CB -0.972 38.135 39.000 0.179 0.000 1.024 8 F HN 0.310 nan 8.300 nan 0.000 0.494 9 G N -0.626 108.365 108.800 0.318 0.000 2.662 9 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 9 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 9 G C 0.178 175.176 174.900 0.163 0.000 1.271 9 G CA -0.316 44.897 45.100 0.187 0.000 0.816 9 G HN 0.180 nan 8.290 nan 0.000 0.608 10 L N -0.294 120.985 121.223 0.094 0.000 2.463 10 L HA 0.229 4.569 4.340 -0.001 0.000 0.219 10 L C 1.635 178.512 176.870 0.012 0.000 1.088 10 L CA 1.209 56.087 54.840 0.062 0.000 0.849 10 L CB -0.091 42.002 42.059 0.056 0.000 1.012 10 L HN 0.647 nan 8.230 nan 0.000 0.468 11 K N 0.439 120.833 120.400 -0.009 0.000 2.354 11 K HA 0.654 4.974 4.320 -0.001 0.000 0.257 11 K C -0.276 176.254 176.600 -0.115 0.000 1.062 11 K CA -0.359 55.898 56.287 -0.050 0.000 0.971 11 K CB 1.099 33.575 32.500 -0.040 0.000 1.305 11 K HN 0.010 nan 8.250 nan 0.000 0.449 12 G N 2.213 110.913 108.800 -0.165 0.000 2.317 12 G HA2 0.207 4.166 3.960 -0.001 0.000 0.293 12 G HA3 0.207 4.166 3.960 -0.001 0.000 0.293 12 G C -2.552 172.168 174.900 -0.301 0.000 1.287 12 G CA -0.875 44.023 45.100 -0.336 0.000 0.850 12 G HN 0.329 nan 8.290 nan 0.000 0.515 13 P HA 0.180 nan 4.420 nan 0.000 0.275 13 P C 0.836 178.121 177.300 -0.026 0.000 1.310 13 P CA 0.062 63.053 63.100 -0.182 0.000 0.904 13 P CB 0.328 31.941 31.700 -0.144 0.000 1.381 14 Y N 0.801 121.085 120.300 -0.026 0.000 2.040 14 Y HA -0.247 4.303 4.550 -0.001 0.000 0.275 14 Y C 2.595 178.695 175.900 0.334 0.000 1.171 14 Y CA 0.746 58.843 58.100 -0.005 0.000 1.123 14 Y CB -1.180 37.038 38.460 -0.402 0.000 0.963 14 Y HN -0.274 nan 8.280 nan 0.000 0.493 15 V N -0.021 120.137 119.914 0.407 0.000 2.343 15 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 15 V C 2.514 178.703 176.094 0.158 0.000 1.051 15 V CA 1.942 64.374 62.300 0.220 0.000 1.036 15 V CB -1.444 30.244 31.823 -0.225 0.000 0.654 15 V HN 0.652 nan 8.190 nan 0.000 0.451 16 G N -0.567 108.299 108.800 0.109 0.000 2.422 16 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 16 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 16 G C 0.780 175.738 174.900 0.097 0.000 1.146 16 G CA 0.307 45.452 45.100 0.074 0.000 0.769 16 G HN 0.561 nan 8.290 nan 0.000 0.547 20 V N 0.410 120.342 119.914 0.030 0.000 2.515 20 V HA 0.165 4.285 4.120 -0.001 0.000 0.250 20 V C 1.182 177.273 176.094 -0.004 0.000 1.058 20 V CA 1.072 63.373 62.300 0.002 0.000 1.064 20 V CB -0.817 30.991 31.823 -0.025 0.000 0.675 20 V HN 0.263 nan 8.190 nan 0.000 0.461 24 R N 1.072 121.612 120.500 0.066 0.000 2.189 24 R HA 0.097 4.436 4.340 -0.001 0.000 0.218 24 R C 1.783 178.149 176.300 0.111 0.000 1.074 24 R CA 1.283 57.436 56.100 0.089 0.000 0.991 24 R CB 0.203 30.570 30.300 0.111 0.000 0.883 24 R HN 0.378 nan 8.270 nan 0.000 0.457 25 I N -0.624 120.004 120.570 0.097 0.000 2.927 25 I HA -0.002 4.168 4.170 -0.001 0.000 0.268 25 I C 0.319 176.445 176.117 0.014 0.000 1.153 25 I CA 0.154 61.486 61.300 0.054 0.000 1.459 25 I CB 0.378 38.383 38.000 0.008 0.000 1.149 25 I HN 0.023 nan 8.210 nan 0.000 0.443 26 N N 1.118 119.822 118.700 0.007 0.000 2.750 26 N HA 0.177 4.917 4.740 -0.001 0.000 0.253 26 N C -1.997 173.514 175.510 0.002 0.000 1.408 26 N CA -2.043 51.002 53.050 -0.009 0.000 0.780 26 N CB 0.899 39.364 38.487 -0.037 0.000 1.191 26 N HN -0.127 nan 8.380 nan 0.000 0.511 27 P HA -0.133 nan 4.420 nan 0.000 0.221 27 P C -0.065 177.238 177.300 0.005 0.000 1.141 27 P CA 1.190 64.296 63.100 0.011 0.000 0.794 27 P CB 0.165 31.874 31.700 0.014 0.000 0.764 28 N N -1.145 117.555 118.700 -0.000 0.000 2.480 28 N HA 0.263 5.003 4.740 -0.001 0.000 0.281 28 N C -0.389 175.116 175.510 -0.009 0.000 1.381 28 N CA -0.746 52.302 53.050 -0.003 0.000 0.903 28 N CB -0.060 38.426 38.487 -0.003 0.000 1.274 28 N HN -0.103 nan 8.380 nan 0.000 0.505 29 A N 0.691 123.505 122.820 -0.010 0.000 2.354 29 A HA 0.349 4.669 4.320 -0.001 0.000 0.269 29 A C 0.172 177.750 177.584 -0.010 0.000 1.109 29 A CA -0.577 51.450 52.037 -0.018 0.000 0.800 29 A CB 0.519 19.506 19.000 -0.022 0.000 1.045 29 A HN 0.383 nan 8.150 nan 0.000 0.489 30 K N 3.269 123.660 120.400 -0.015 0.000 2.263 30 K HA 0.455 4.774 4.320 -0.001 0.000 0.282 30 K C -1.086 175.510 176.600 -0.007 0.000 1.089 30 K CA -0.066 56.217 56.287 -0.008 0.000 0.907 30 K CB 0.016 32.510 32.500 -0.010 0.000 1.148 30 K HN 0.649 nan 8.250 nan 0.000 0.470 31 I N 4.828 125.403 120.570 0.007 0.000 2.315 31 I HA 0.185 4.354 4.170 -0.001 0.000 0.291 31 I C -0.517 175.615 176.117 0.026 0.000 1.006 31 I CA -1.088 60.223 61.300 0.017 0.000 1.265 31 I CB 1.665 39.685 38.000 0.034 0.000 1.387 31 I HN 0.218 nan 8.210 nan 0.000 0.475 32 V N 5.565 125.492 119.914 0.022 0.000 2.384 32 V HA 0.237 4.356 4.120 -0.001 0.000 0.287 32 V C -0.192 175.922 176.094 0.034 0.000 1.020 32 V CA -0.753 61.562 62.300 0.026 0.000 0.850 32 V CB 1.613 33.444 31.823 0.015 0.000 0.987 32 V HN 0.594 nan 8.190 nan 0.000 0.436 33 D N 3.351 123.780 120.400 0.048 0.000 2.351 33 D HA 0.278 4.917 4.640 -0.001 0.000 0.251 33 D C 0.642 176.920 176.300 -0.036 0.000 1.137 33 D CA 0.027 54.048 54.000 0.035 0.000 0.879 33 D CB 2.530 43.401 40.800 0.119 0.000 1.181 33 D HN 0.239 nan 8.370 nan 0.000 0.448 34 V N 1.614 121.455 119.914 -0.123 0.000 2.484 34 V HA 0.114 4.233 4.120 -0.001 0.000 0.236 34 V C 1.017 177.022 176.094 -0.149 0.000 1.062 34 V CA 0.864 63.103 62.300 -0.102 0.000 1.081 34 V CB 0.556 32.322 31.823 -0.095 0.000 0.751 34 V HN 0.696 nan 8.190 nan 0.000 0.484 35 T N -2.080 112.291 114.554 -0.304 0.000 2.827 35 T HA 0.387 4.737 4.350 -0.001 0.000 0.328 35 T C -1.015 173.354 174.700 -0.551 0.000 1.598 35 T CA -0.477 61.453 62.100 -0.284 0.000 1.043 35 T CB 1.298 70.105 68.868 -0.103 0.000 1.447 35 T HN 0.334 nan 8.240 nan 0.000 0.491 36 H N 1.572 120.641 119.070 -0.002 0.000 3.052 36 H HA 0.362 4.917 4.556 -0.001 0.000 0.257 36 H C 0.679 176.027 175.328 0.035 0.000 1.193 36 H CA -0.158 55.885 56.048 -0.007 0.000 1.072 36 H CB 0.760 30.540 29.762 0.029 0.000 1.685 36 H HN 0.400 nan 8.280 nan 0.000 0.630 37 S N 0.714 116.462 115.700 0.081 0.000 2.575 37 S HA 0.122 4.591 4.470 -0.001 0.000 0.237 37 S C 0.787 175.418 174.600 0.051 0.000 0.975 37 S CA -0.199 58.042 58.200 0.069 0.000 0.960 37 S CB 0.829 64.059 63.200 0.050 0.000 0.822 37 S HN -0.020 nan 8.310 nan 0.000 0.472 38 V N 3.397 123.341 119.914 0.049 0.000 2.694 38 V HA 0.006 4.125 4.120 -0.001 0.000 0.306 38 V C 0.924 177.037 176.094 0.031 0.000 1.054 38 V CA 0.271 62.607 62.300 0.061 0.000 1.161 38 V CB 0.262 32.117 31.823 0.053 0.000 0.916 38 V HN 0.354 nan 8.190 nan 0.000 0.490 39 T N 6.389 120.956 114.554 0.021 0.000 2.891 39 T HA -0.002 4.347 4.350 -0.001 0.000 0.296 39 T C 0.762 175.429 174.700 -0.055 0.000 1.025 39 T CA -0.024 62.065 62.100 -0.018 0.000 1.149 39 T CB -0.255 68.603 68.868 -0.018 0.000 1.007 39 T HN 0.852 nan 8.240 nan 0.000 0.528 40 R N 4.320 124.736 120.500 -0.140 0.000 2.486 40 R HA -0.125 4.215 4.340 -0.001 0.000 0.304 40 R C 0.126 176.173 176.300 -0.421 0.000 0.913 40 R CA 0.112 55.965 56.100 -0.411 0.000 1.124 40 R CB -0.498 29.479 30.300 -0.538 0.000 0.891 40 R HN 0.906 nan 8.270 nan 0.000 0.410 41 H N -1.056 118.051 119.070 0.062 0.000 3.395 41 H HA -0.182 4.374 4.556 -0.001 0.000 0.222 41 H C -0.249 175.107 175.328 0.047 0.000 1.099 41 H CA 1.163 57.242 56.048 0.052 0.000 1.182 41 H CB -1.725 28.060 29.762 0.038 0.000 1.188 41 H HN 0.698 nan 8.280 nan 0.000 0.317 42 S N 0.788 116.546 115.700 0.098 0.000 2.701 42 S HA 0.313 4.782 4.470 -0.001 0.000 0.317 42 S C 1.624 176.274 174.600 0.083 0.000 1.149 42 S CA -0.382 57.868 58.200 0.084 0.000 1.052 42 S CB -0.508 62.727 63.200 0.059 0.000 1.257 42 S HN 0.318 nan 8.310 nan 0.000 0.532 43 I N 4.258 124.878 120.570 0.083 0.000 2.286 43 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 43 I C 2.244 178.403 176.117 0.070 0.000 1.115 43 I CA 0.744 62.085 61.300 0.069 0.000 1.392 43 I CB -0.296 37.742 38.000 0.063 0.000 1.065 43 I HN 0.535 nan 8.210 nan 0.000 0.418 44 L N 1.108 122.375 121.223 0.072 0.000 2.012 44 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 44 L C 2.465 179.408 176.870 0.122 0.000 1.073 44 L CA 2.000 56.889 54.840 0.081 0.000 0.748 44 L CB -0.679 41.416 42.059 0.060 0.000 0.891 44 L HN 0.229 nan 8.230 nan 0.000 0.431 45 E N -0.986 119.294 120.200 0.134 0.000 2.051 45 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 45 E C 2.087 178.798 176.600 0.186 0.000 0.991 45 E CA 1.167 57.701 56.400 0.224 0.000 0.799 45 E CB -0.546 29.279 29.700 0.208 0.000 0.748 45 E HN 0.634 nan 8.360 nan 0.000 0.449 46 G N 0.017 108.884 108.800 0.111 0.000 2.442 46 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.219 46 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.219 46 G C 1.680 176.599 174.900 0.032 0.000 1.141 46 G CA 0.968 46.101 45.100 0.055 0.000 0.763 46 G HN 0.319 nan 8.290 nan 0.000 0.554 47 S N -0.417 115.317 115.700 0.057 0.000 2.382 47 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 47 S C 2.004 176.626 174.600 0.038 0.000 1.027 47 S CA 1.305 59.530 58.200 0.041 0.000 0.991 47 S CB -0.370 62.866 63.200 0.061 0.000 0.823 47 S HN 0.410 nan 8.310 nan 0.000 0.469 48 F N 2.272 122.186 119.950 -0.060 0.000 2.146 48 F HA 0.089 4.616 4.527 -0.001 0.000 0.298 48 F C 1.023 176.712 175.800 -0.186 0.000 1.096 48 F CA 0.692 58.625 58.000 -0.112 0.000 1.275 48 F CB -0.440 38.452 39.000 -0.179 0.000 1.008 48 F HN -0.052 nan 8.300 nan 0.000 0.480 52 Q N 1.056 120.669 119.800 -0.312 0.000 2.050 52 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 52 Q C 2.288 178.262 176.000 -0.043 0.000 0.980 52 Q CA 1.967 57.673 55.803 -0.162 0.000 0.840 52 Q CB -0.440 28.212 28.738 -0.143 0.000 0.898 52 Q HN 0.317 nan 8.270 nan 0.000 0.424 53 V N 0.515 120.379 119.914 -0.083 0.000 2.343 53 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 53 V C 2.490 178.577 176.094 -0.011 0.000 1.051 53 V CA 1.350 63.647 62.300 -0.004 0.000 1.036 53 V CB -0.661 31.157 31.823 -0.009 0.000 0.654 53 V HN 0.104 nan 8.190 nan 0.000 0.451 54 V N -0.243 119.554 119.914 -0.195 0.000 2.392 54 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 54 V C 2.439 178.461 176.094 -0.120 0.000 1.059 54 V CA 1.942 64.109 62.300 -0.221 0.000 1.051 54 V CB -0.716 30.922 31.823 -0.309 0.000 0.658 54 V HN 0.560 nan 8.190 nan 0.000 0.455 55 K N -1.195 119.073 120.400 -0.220 0.000 2.147 55 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 55 K C 1.744 178.068 176.600 -0.460 0.000 1.049 55 K CA 1.595 57.637 56.287 -0.408 0.000 0.936 55 K CB -0.148 31.994 32.500 -0.596 0.000 0.722 55 K HN 0.544 nan 8.250 nan 0.000 0.446 56 Y N 0.251 120.495 120.300 -0.093 0.000 2.444 56 Y HA 0.169 4.718 4.550 -0.001 0.000 0.249 56 Y C 0.705 176.600 175.900 -0.008 0.000 1.134 56 Y CA -0.356 57.711 58.100 -0.054 0.000 1.261 56 Y CB 0.754 39.180 38.460 -0.057 0.000 1.143 56 Y HN -0.207 nan 8.280 nan 0.000 0.523 57 S N 2.054 117.826 115.700 0.120 0.000 2.564 57 S HA 0.157 4.626 4.470 -0.001 0.000 0.278 57 S C -2.298 172.351 174.600 0.081 0.000 1.333 57 S CA -1.008 57.272 58.200 0.133 0.000 1.048 57 S CB 0.486 63.837 63.200 0.251 0.000 0.900 57 S HN -0.030 nan 8.310 nan 0.000 0.505 58 P HA 0.108 nan 4.420 nan 0.000 0.269 58 P C -0.453 176.873 177.300 0.044 0.000 1.209 58 P CA -0.311 62.812 63.100 0.038 0.000 0.776 58 P CB 0.416 32.132 31.700 0.026 0.000 0.876 59 K N 1.787 122.208 120.400 0.035 0.000 2.436 59 K HA 0.245 4.564 4.320 -0.001 0.000 0.275 59 K C 1.557 178.189 176.600 0.053 0.000 0.999 59 K CA 1.051 57.363 56.287 0.042 0.000 0.980 59 K CB -0.590 31.926 32.500 0.026 0.000 0.919 59 K HN 0.848 nan 8.250 nan 0.000 0.484 60 G N 1.671 110.521 108.800 0.084 0.000 2.194 60 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.236 60 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.236 60 G C 0.249 175.210 174.900 0.102 0.000 0.987 60 G CA 0.320 45.492 45.100 0.121 0.000 0.635 60 G HN 0.557 nan 8.290 nan 0.000 0.520 61 T N 1.063 115.643 114.554 0.043 0.000 2.930 61 T HA 0.444 4.794 4.350 -0.001 0.000 0.306 61 T C 0.468 175.093 174.700 -0.124 0.000 1.045 61 T CA 0.245 62.289 62.100 -0.094 0.000 1.134 61 T CB 2.222 70.978 68.868 -0.186 0.000 0.961 61 T HN 0.493 nan 8.240 nan 0.000 0.545 62 V N 4.776 124.564 119.914 -0.210 0.000 2.398 62 V HA 0.269 4.388 4.120 -0.001 0.000 0.286 62 V C -0.082 175.865 176.094 -0.246 0.000 1.026 62 V CA -0.771 61.457 62.300 -0.119 0.000 0.868 62 V CB 0.929 32.677 31.823 -0.125 0.000 0.982 62 V HN 0.831 nan 8.190 nan 0.000 0.443 63 H N 3.720 122.841 119.070 0.085 0.000 2.595 63 H HA 0.418 4.974 4.556 -0.001 0.000 0.313 63 H C -0.751 174.603 175.328 0.042 0.000 1.023 63 H CA -0.429 55.648 56.048 0.048 0.000 1.218 63 H CB 1.973 31.758 29.762 0.038 0.000 1.403 63 H HN 0.371 nan 8.280 nan 0.000 0.477 64 V N 3.222 123.206 119.914 0.117 0.000 2.383 64 V HA 0.402 4.521 4.120 -0.001 0.000 0.275 64 V C 0.758 176.864 176.094 0.021 0.000 1.036 64 V CA -0.529 61.819 62.300 0.080 0.000 0.889 64 V CB 1.423 33.298 31.823 0.086 0.000 0.985 64 V HN 0.903 nan 8.190 nan 0.000 0.459 65 G N 3.507 112.281 108.800 -0.043 0.000 2.544 65 G HA2 0.593 4.552 3.960 -0.001 0.000 0.313 65 G HA3 0.593 4.552 3.960 -0.001 0.000 0.313 65 G C -1.142 173.642 174.900 -0.193 0.000 1.316 65 G CA -0.401 44.640 45.100 -0.098 0.000 0.944 65 G HN 0.535 nan 8.290 nan 0.000 0.489 66 V N 3.757 123.580 119.914 -0.152 0.000 2.380 66 V HA 0.332 4.451 4.120 -0.001 0.000 0.268 66 V C -0.652 175.462 176.094 0.034 0.000 1.008 66 V CA -0.456 61.792 62.300 -0.088 0.000 0.823 66 V CB 0.653 32.544 31.823 0.112 0.000 1.053 66 V HN 0.639 nan 8.190 nan 0.000 0.446 67 I N 2.979 123.564 120.570 0.025 0.000 2.428 67 I HA 0.468 4.638 4.170 -0.001 0.000 0.279 67 I C -0.361 175.830 176.117 0.124 0.000 1.040 67 I CA 0.257 61.620 61.300 0.104 0.000 1.171 67 I CB 1.432 39.470 38.000 0.063 0.000 1.312 67 I HN 0.348 nan 8.210 nan 0.000 0.470 68 D N 7.529 128.046 120.400 0.194 0.000 2.513 68 D HA 0.305 4.944 4.640 -0.001 0.000 0.295 68 D C -1.617 174.773 176.300 0.150 0.000 1.202 68 D CA -1.812 52.293 54.000 0.174 0.000 0.849 68 D CB 1.375 42.324 40.800 0.249 0.000 1.116 68 D HN 0.132 nan 8.370 nan 0.000 0.502 69 P HA 0.018 nan 4.420 nan 0.000 0.220 69 P C 1.147 178.431 177.300 -0.027 0.000 1.148 69 P CA 0.536 63.638 63.100 0.003 0.000 0.803 69 P CB 0.330 31.977 31.700 -0.088 0.000 0.782 70 G N 0.343 109.156 108.800 0.023 0.000 3.383 70 G HA2 0.123 4.082 3.960 -0.001 0.000 0.251 70 G HA3 0.123 4.082 3.960 -0.001 0.000 0.251 70 G C 0.210 175.123 174.900 0.023 0.000 1.203 70 G CA -0.213 44.898 45.100 0.019 0.000 0.852 70 G HN 0.272 nan 8.290 nan 0.000 0.531 71 V N 0.539 120.456 119.914 0.006 0.000 2.720 71 V HA 0.366 4.485 4.120 -0.001 0.000 0.307 71 V C 1.613 177.598 176.094 -0.183 0.000 1.071 71 V CA 1.906 64.154 62.300 -0.086 0.000 1.199 71 V CB 0.584 32.348 31.823 -0.098 0.000 0.900 71 V HN 1.200 nan 8.190 nan 0.000 0.494 72 G N 3.508 112.107 108.800 -0.334 0.000 2.184 72 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.264 72 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.264 72 G C 0.438 175.343 174.900 0.009 0.000 0.975 72 G CA 1.244 46.254 45.100 -0.150 0.000 0.642 72 G HN 1.677 nan 8.290 nan 0.000 0.536 73 T N -2.778 111.789 114.554 0.023 0.000 2.924 73 T HA 0.627 4.977 4.350 -0.001 0.000 0.301 73 T C 1.094 175.837 174.700 0.071 0.000 1.120 73 T CA 0.696 62.821 62.100 0.042 0.000 0.940 73 T CB 1.009 69.895 68.868 0.030 0.000 1.591 73 T HN -0.059 nan 8.240 nan 0.000 0.578 74 E N 0.134 120.370 120.200 0.060 0.000 2.347 74 E HA 0.051 4.401 4.350 -0.001 0.000 0.196 74 E C 0.770 177.419 176.600 0.081 0.000 1.008 74 E CA 0.157 56.596 56.400 0.065 0.000 0.852 74 E CB -0.447 29.282 29.700 0.049 0.000 0.783 74 E HN 0.607 nan 8.360 nan 0.000 0.505 75 R N 0.634 121.188 120.500 0.091 0.000 2.583 75 R HA 0.046 4.385 4.340 -0.001 0.000 0.274 75 R C -0.331 176.057 176.300 0.146 0.000 0.998 75 R CA 0.218 56.384 56.100 0.111 0.000 1.081 75 R CB 0.242 30.613 30.300 0.119 0.000 0.940 75 R HN -0.131 nan 8.270 nan 0.000 0.413 76 R N 1.898 122.482 120.500 0.140 0.000 2.560 76 R HA 0.457 4.797 4.340 -0.001 0.000 0.270 76 R C -0.393 176.049 176.300 0.236 0.000 1.074 76 R CA -0.196 55.998 56.100 0.157 0.000 1.140 76 R CB 1.148 31.523 30.300 0.124 0.000 1.073 76 R HN 0.803 nan 8.270 nan 0.000 0.527 77 A N 2.952 125.922 122.820 0.249 0.000 2.303 77 A HA 0.573 4.892 4.320 -0.001 0.000 0.320 77 A C -0.114 177.664 177.584 0.323 0.000 1.192 77 A CA -0.781 51.500 52.037 0.407 0.000 0.821 77 A CB 0.360 19.463 19.000 0.172 0.000 1.188 77 A HN 0.770 nan 8.150 nan 0.000 0.492 78 I N -0.596 120.185 120.570 0.351 0.000 3.002 78 I HA 0.875 5.045 4.170 -0.001 0.000 0.310 78 I C -1.195 175.090 176.117 0.279 0.000 1.087 78 I CA -1.259 60.198 61.300 0.260 0.000 1.017 78 I CB 2.250 40.357 38.000 0.179 0.000 1.226 78 I HN 0.224 nan 8.210 nan 0.000 0.443 79 V N 4.376 124.452 119.914 0.269 0.000 2.531 79 V HA 0.482 4.602 4.120 -0.001 0.000 0.301 79 V C -0.229 176.023 176.094 0.262 0.000 1.034 79 V CA -0.353 62.122 62.300 0.292 0.000 0.865 79 V CB 1.852 33.869 31.823 0.323 0.000 0.995 79 V HN 0.515 nan 8.190 nan 0.000 0.424 80 I N 4.135 124.832 120.570 0.212 0.000 2.339 80 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 80 I C 0.079 176.240 176.117 0.074 0.000 0.994 80 I CA -0.260 61.112 61.300 0.119 0.000 1.191 80 I CB 1.556 39.596 38.000 0.067 0.000 1.343 80 I HN 0.676 nan 8.210 nan 0.000 0.458 81 E N 5.526 125.729 120.200 0.006 0.000 2.175 81 E HA 0.717 5.066 4.350 -0.001 0.000 0.278 81 E C -0.291 176.137 176.600 -0.287 0.000 0.969 81 E CA -0.402 55.838 56.400 -0.267 0.000 0.796 81 E CB 1.680 31.370 29.700 -0.016 0.000 1.104 81 E HN 0.821 nan 8.360 nan 0.000 0.395 82 G N 3.292 111.816 108.800 -0.461 0.000 2.512 82 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.186 82 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.186 82 G C 0.092 174.857 174.900 -0.225 0.000 1.189 82 G CA -0.054 44.898 45.100 -0.248 0.000 0.994 82 G HN 0.549 nan 8.290 nan 0.000 0.506 83 D N 0.352 120.686 120.400 -0.110 0.000 2.149 83 D HA -0.044 4.596 4.640 -0.001 0.000 0.194 83 D C 0.855 177.141 176.300 -0.023 0.000 1.001 83 D CA 1.537 55.508 54.000 -0.049 0.000 0.849 83 D CB 0.291 41.080 40.800 -0.019 0.000 0.939 83 D HN 0.432 nan 8.370 nan 0.000 0.449 84 Q N -2.185 117.599 119.800 -0.027 0.000 2.615 84 Q HA 0.411 4.750 4.340 -0.001 0.000 0.298 84 Q C -1.284 174.731 176.000 0.025 0.000 1.023 84 Q CA -0.827 55.034 55.803 0.096 0.000 0.768 84 Q CB 1.679 30.544 28.738 0.212 0.000 1.500 84 Q HN -0.021 nan 8.270 nan 0.000 0.441 85 Y N 0.135 120.501 120.300 0.111 0.000 2.446 85 Y HA 0.594 5.144 4.550 -0.001 0.000 0.338 85 Y C -0.530 175.467 175.900 0.162 0.000 1.055 85 Y CA -0.730 57.437 58.100 0.111 0.000 1.101 85 Y CB 1.319 39.823 38.460 0.072 0.000 1.221 85 Y HN 0.280 nan 8.280 nan 0.000 0.460 86 L N 3.027 124.421 121.223 0.285 0.000 2.362 86 L HA 0.692 5.031 4.340 -0.001 0.000 0.275 86 L C -1.258 175.739 176.870 0.212 0.000 0.998 86 L CA -1.056 53.913 54.840 0.214 0.000 0.820 86 L CB 1.942 44.075 42.059 0.124 0.000 1.270 86 L HN 0.306 nan 8.230 nan 0.000 0.415 87 V N 4.394 124.416 119.914 0.180 0.000 2.357 87 V HA 0.534 4.653 4.120 -0.001 0.000 0.281 87 V C -0.250 175.887 176.094 0.071 0.000 1.015 87 V CA -0.504 61.917 62.300 0.202 0.000 0.827 87 V CB 1.829 33.793 31.823 0.234 0.000 1.018 87 V HN 0.553 nan 8.190 nan 0.000 0.432 88 V N 3.181 123.102 119.914 0.011 0.000 3.206 88 V HA 0.807 4.926 4.120 -0.001 0.000 0.305 88 V C -2.893 173.062 176.094 -0.231 0.000 1.257 88 V CA -2.513 59.624 62.300 -0.271 0.000 1.057 88 V CB 2.641 34.390 31.823 -0.124 0.000 1.075 88 V HN 0.493 nan 8.190 nan 0.000 0.443 89 P HA 0.228 nan 4.420 nan 0.000 0.277 89 P C -0.963 176.386 177.300 0.082 0.000 1.240 89 P CA 0.221 63.343 63.100 0.035 0.000 0.798 89 P CB 0.798 32.525 31.700 0.044 0.000 0.979 90 D N 2.031 122.520 120.400 0.149 0.000 2.608 90 D HA 0.029 4.668 4.640 -0.001 0.000 0.224 90 D C 0.252 176.602 176.300 0.083 0.000 1.123 90 D CA 0.012 54.075 54.000 0.105 0.000 1.030 90 D CB -1.199 39.669 40.800 0.115 0.000 1.093 90 D HN 0.227 nan 8.370 nan 0.000 0.497 91 N N 1.218 119.956 118.700 0.063 0.000 2.307 91 N HA 0.195 4.934 4.740 -0.001 0.000 0.248 91 N C 1.123 176.659 175.510 0.044 0.000 1.322 91 N CA -0.038 53.045 53.050 0.055 0.000 0.861 91 N CB 0.535 39.059 38.487 0.060 0.000 1.303 91 N HN 0.226 nan 8.380 nan 0.000 0.498 92 G N 0.441 109.264 108.800 0.039 0.000 2.213 92 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.236 92 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.236 92 G C 0.719 175.637 174.900 0.030 0.000 0.991 92 G CA 0.296 45.416 45.100 0.035 0.000 0.629 92 G HN 0.346 nan 8.290 nan 0.000 0.517 93 L N 1.440 122.677 121.223 0.023 0.000 2.129 93 L HA 0.306 4.645 4.340 -0.001 0.000 0.212 93 L C 2.762 179.636 176.870 0.007 0.000 1.087 93 L CA 3.241 58.088 54.840 0.012 0.000 0.757 93 L CB -0.596 41.456 42.059 -0.012 0.000 0.896 93 L HN 0.865 nan 8.230 nan 0.000 0.434 94 A N -2.264 120.562 122.820 0.009 0.000 2.208 94 A HA -0.017 4.303 4.320 -0.001 0.000 0.209 94 A C 2.029 179.618 177.584 0.008 0.000 1.161 94 A CA 1.131 53.172 52.037 0.007 0.000 0.782 94 A CB -0.866 18.143 19.000 0.015 0.000 0.816 94 A HN 0.507 nan 8.150 nan 0.000 0.477 95 T N 1.063 115.628 114.554 0.018 0.000 2.565 95 T HA -0.253 4.096 4.350 -0.001 0.000 0.265 95 T C 1.775 176.488 174.700 0.021 0.000 1.082 95 T CA 1.905 64.017 62.100 0.021 0.000 1.173 95 T CB -0.484 68.405 68.868 0.035 0.000 0.864 95 T HN 0.427 nan 8.240 nan 0.000 0.425 96 L N 0.760 122.008 121.223 0.041 0.000 2.027 96 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 96 L C -0.456 176.440 176.870 0.043 0.000 1.074 96 L CA 1.277 56.155 54.840 0.064 0.000 0.745 96 L CB -1.597 40.527 42.059 0.107 0.000 0.898 96 L HN 0.230 nan 8.230 nan 0.000 0.433 97 P HA -0.183 nan 4.420 nan 0.000 0.216 97 P C 1.931 179.228 177.300 -0.006 0.000 1.150 97 P CA 1.307 64.412 63.100 0.009 0.000 0.837 97 P CB 0.033 31.700 31.700 -0.056 0.000 0.786 98 L N -0.662 120.543 121.223 -0.030 0.000 2.189 98 L HA -0.213 4.126 4.340 -0.001 0.000 0.214 98 L C 2.122 178.921 176.870 -0.118 0.000 1.097 98 L CA 1.591 56.400 54.840 -0.052 0.000 0.764 98 L CB -0.720 41.317 42.059 -0.038 0.000 0.900 98 L HN 0.018 nan 8.230 nan 0.000 0.436 99 K N -0.978 119.296 120.400 -0.209 0.000 2.281 99 K HA -0.131 4.189 4.320 -0.001 0.000 0.203 99 K C 0.950 177.165 176.600 -0.642 0.000 1.046 99 K CA 0.845 56.874 56.287 -0.430 0.000 0.938 99 K CB -0.059 32.100 32.500 -0.569 0.000 0.737 99 K HN 0.469 nan 8.250 nan 0.000 0.458 100 H N -0.890 118.147 119.070 -0.057 0.000 2.512 100 H HA 0.293 4.849 4.556 -0.001 0.000 0.276 100 H C -0.325 174.966 175.328 -0.061 0.000 1.126 100 H CA -0.081 55.924 56.048 -0.071 0.000 1.060 100 H CB 0.390 30.095 29.762 -0.096 0.000 1.646 100 H HN 0.017 nan 8.280 nan 0.000 0.571 101 I N 1.500 122.063 120.570 -0.012 0.000 2.466 101 I HA 0.138 4.308 4.170 -0.001 0.000 0.289 101 I C 0.220 176.314 176.117 -0.039 0.000 1.026 101 I CA -0.753 60.539 61.300 -0.014 0.000 1.078 101 I CB 2.788 40.780 38.000 -0.014 0.000 1.249 101 I HN -0.145 nan 8.210 nan 0.000 0.429 102 K N 6.590 126.968 120.400 -0.038 0.000 2.262 102 K HA 0.304 4.623 4.320 -0.001 0.000 0.288 102 K C -0.873 175.692 176.600 -0.058 0.000 1.090 102 K CA -0.334 55.927 56.287 -0.044 0.000 0.918 102 K CB 0.481 32.959 32.500 -0.037 0.000 1.139 102 K HN 0.404 nan 8.250 nan 0.000 0.462 103 V N 5.393 125.272 119.914 -0.058 0.000 2.508 103 V HA 0.008 4.127 4.120 -0.001 0.000 0.281 103 V C 1.405 177.460 176.094 -0.065 0.000 1.041 103 V CA 0.142 62.402 62.300 -0.066 0.000 1.016 103 V CB 1.169 32.957 31.823 -0.058 0.000 0.984 103 V HN 0.822 nan 8.190 nan 0.000 0.478 104 K N 2.776 123.131 120.400 -0.075 0.000 2.262 104 K HA 0.172 4.492 4.320 -0.001 0.000 0.200 104 K C 0.483 177.041 176.600 -0.070 0.000 1.058 104 K CA 0.917 57.169 56.287 -0.058 0.000 0.974 104 K CB 0.554 33.026 32.500 -0.046 0.000 0.910 104 K HN 0.877 nan 8.250 nan 0.000 0.484 105 S N -0.995 114.648 115.700 -0.095 0.000 2.611 105 S HA 0.432 4.902 4.470 -0.001 0.000 0.270 105 S C -1.159 173.298 174.600 -0.239 0.000 1.131 105 S CA -1.128 56.954 58.200 -0.197 0.000 0.826 105 S CB 1.978 65.020 63.200 -0.263 0.000 1.095 105 S HN -0.130 nan 8.310 nan 0.000 0.461 106 V N 1.394 121.079 119.914 -0.381 0.000 2.823 106 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 106 V C -1.648 174.169 176.094 -0.461 0.000 1.072 106 V CA -0.570 61.580 62.300 -0.249 0.000 0.937 106 V CB 1.583 33.340 31.823 -0.110 0.000 1.013 106 V HN 0.937 nan 8.190 nan 0.000 0.430 107 Y N 0.814 121.127 120.300 0.022 0.000 2.545 107 Y HA 0.540 5.089 4.550 -0.001 0.000 0.348 107 Y C 0.024 175.947 175.900 0.039 0.000 1.002 107 Y CA -0.823 57.281 58.100 0.007 0.000 1.039 107 Y CB 1.898 40.331 38.460 -0.044 0.000 1.271 107 Y HN 0.693 nan 8.280 nan 0.000 0.467 108 E N 2.710 123.028 120.200 0.197 0.000 2.175 108 E HA 0.455 4.805 4.350 -0.001 0.000 0.278 108 E C -1.225 175.469 176.600 0.157 0.000 0.969 108 E CA -0.513 55.980 56.400 0.155 0.000 0.796 108 E CB 0.792 30.557 29.700 0.108 0.000 1.104 108 E HN 0.607 nan 8.360 nan 0.000 0.395 109 I N 5.714 126.386 120.570 0.170 0.000 2.452 109 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 109 I C 0.123 176.303 176.117 0.105 0.000 1.079 109 I CA -0.121 61.285 61.300 0.177 0.000 1.387 109 I CB 0.495 38.603 38.000 0.180 0.000 1.404 109 I HN 0.512 nan 8.210 nan 0.000 0.522 110 I N 9.413 130.049 120.570 0.111 0.000 2.281 110 I HA 0.151 4.321 4.170 -0.001 0.000 0.293 110 I C -1.398 174.740 176.117 0.034 0.000 1.085 110 I CA -1.592 59.746 61.300 0.065 0.000 1.257 110 I CB 0.683 38.724 38.000 0.068 0.000 1.430 110 I HN 0.381 nan 8.210 nan 0.000 0.489 111 P HA -0.249 nan 4.420 nan 0.000 0.222 111 P C 0.904 178.162 177.300 -0.070 0.000 1.159 111 P CA 1.573 64.619 63.100 -0.090 0.000 0.920 111 P CB 0.202 31.841 31.700 -0.102 0.000 0.793 112 D N -1.164 119.214 120.400 -0.037 0.000 2.144 112 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 112 D C 1.776 178.063 176.300 -0.021 0.000 0.984 112 D CA 1.055 55.033 54.000 -0.036 0.000 0.834 112 D CB -0.437 40.349 40.800 -0.023 0.000 0.955 112 D HN 0.284 nan 8.370 nan 0.000 0.465 113 K N 0.119 120.537 120.400 0.031 0.000 2.211 113 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 113 K C 1.949 178.650 176.600 0.169 0.000 1.050 113 K CA 0.316 56.660 56.287 0.095 0.000 0.945 113 K CB 0.311 32.912 32.500 0.168 0.000 0.732 113 K HN 0.176 nan 8.250 nan 0.000 0.451 114 I N 1.127 121.749 120.570 0.087 0.000 2.286 114 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 114 I C 2.433 178.493 176.117 -0.095 0.000 1.104 114 I CA 1.018 62.317 61.300 -0.002 0.000 1.397 114 I CB -0.539 37.359 38.000 -0.170 0.000 1.072 114 I HN 0.154 nan 8.210 nan 0.000 0.417 115 R N 1.172 121.578 120.500 -0.156 0.000 2.193 115 R HA -0.196 4.144 4.340 -0.001 0.000 0.229 115 R C 2.143 178.329 176.300 -0.190 0.000 1.110 115 R CA 1.184 57.146 56.100 -0.230 0.000 0.988 115 R CB -0.055 30.137 30.300 -0.180 0.000 0.871 115 R HN 0.183 nan 8.270 nan 0.000 0.458 116 K N -0.799 119.510 120.400 -0.152 0.000 2.288 116 K HA -0.099 4.221 4.320 -0.001 0.000 0.201 116 K C 1.050 177.458 176.600 -0.320 0.000 1.048 116 K CA 1.053 57.199 56.287 -0.235 0.000 0.956 116 K CB 0.100 32.428 32.500 -0.286 0.000 0.746 116 K HN 0.128 nan 8.250 nan 0.000 0.461 117 F N -0.369 119.464 119.950 -0.195 0.000 2.374 117 F HA -0.056 4.471 4.527 -0.001 0.000 0.291 117 F C 2.619 178.258 175.800 -0.268 0.000 1.084 117 F CA 1.248 59.125 58.000 -0.205 0.000 1.413 117 F CB -0.380 38.474 39.000 -0.244 0.000 1.099 117 F HN 0.077 nan 8.300 nan 0.000 0.534 118 T N -3.187 111.213 114.554 -0.258 0.000 2.809 118 T HA 0.227 4.576 4.350 -0.001 0.000 0.260 118 T C 2.004 176.480 174.700 -0.374 0.000 1.039 118 T CA 1.070 62.788 62.100 -0.636 0.000 1.141 118 T CB -0.577 67.396 68.868 -1.492 0.000 0.869 118 T HN 0.431 nan 8.240 nan 0.000 0.437 119 G N 0.920 109.557 108.800 -0.271 0.000 2.175 119 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.244 119 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.244 119 G C -0.179 174.779 174.900 0.098 0.000 0.982 119 G CA 0.183 45.260 45.100 -0.039 0.000 0.641 119 G HN 1.049 nan 8.290 nan 0.000 0.527 120 W N 0.050 121.333 121.300 -0.027 0.000 2.962 120 W HA 0.844 5.504 4.660 -0.001 0.000 0.341 120 W C -0.209 176.291 176.519 -0.031 0.000 1.155 120 W CA -2.050 55.279 57.345 -0.026 0.000 1.165 120 W CB 0.865 30.309 29.460 -0.026 0.000 1.435 120 W HN 0.143 nan 8.180 nan 0.000 0.546 121 E N 1.709 122.054 120.200 0.240 0.000 2.442 121 E HA 0.070 4.419 4.350 -0.001 0.000 0.262 121 E C -0.213 176.478 176.600 0.152 0.000 1.004 121 E CA -0.021 56.456 56.400 0.130 0.000 0.928 121 E CB 0.658 30.433 29.700 0.124 0.000 0.937 121 E HN 0.404 nan 8.360 nan 0.000 0.446 122 I N 3.572 124.160 120.570 0.030 0.000 2.396 122 I HA -0.010 4.160 4.170 -0.001 0.000 0.289 122 I C 0.907 177.090 176.117 0.110 0.000 1.056 122 I CA -0.224 61.087 61.300 0.018 0.000 1.365 122 I CB 0.771 38.704 38.000 -0.111 0.000 1.407 122 I HN 0.494 nan 8.210 nan 0.000 0.509 123 S N 3.918 119.726 115.700 0.181 0.000 2.626 123 S HA 0.190 4.659 4.470 -0.001 0.000 0.257 123 S C 0.861 175.604 174.600 0.237 0.000 1.288 123 S CA -0.568 57.749 58.200 0.195 0.000 0.980 123 S CB 1.393 64.723 63.200 0.216 0.000 0.975 123 S HN 0.594 nan 8.310 nan 0.000 0.577 124 S N -0.217 115.570 115.700 0.145 0.000 2.502 124 S HA 0.121 4.591 4.470 -0.001 0.000 0.215 124 S C 1.423 175.992 174.600 -0.051 0.000 1.009 124 S CA 0.400 58.647 58.200 0.077 0.000 0.908 124 S CB 0.028 63.259 63.200 0.052 0.000 0.801 124 S HN 0.962 nan 8.310 nan 0.000 0.505 125 T N -1.998 112.559 114.554 0.006 0.000 3.043 125 T HA 0.402 4.751 4.350 -0.001 0.000 0.272 125 T C 0.019 174.733 174.700 0.023 0.000 0.990 125 T CA -0.367 61.707 62.100 -0.042 0.000 0.897 125 T CB -0.277 68.562 68.868 -0.048 0.000 1.111 125 T HN 0.313 nan 8.240 nan 0.000 0.529 126 F N 1.767 121.681 119.950 -0.060 0.000 2.708 126 F HA 0.370 4.897 4.527 -0.000 0.000 0.344 126 F C 0.668 176.574 175.800 0.177 0.000 1.447 126 F CA -0.949 57.032 58.000 -0.032 0.000 1.140 126 F CB 0.588 39.549 39.000 -0.066 0.000 1.657 126 F HN 0.181 nan 8.300 nan 0.000 0.598 127 H N 1.205 120.430 119.070 0.258 0.000 2.546 127 H HA -0.033 4.522 4.556 -0.001 0.000 0.277 127 H C 2.175 177.566 175.328 0.104 0.000 1.004 127 H CA 0.579 56.656 56.048 0.049 0.000 1.231 127 H CB 0.559 30.287 29.762 -0.056 0.000 1.382 127 H HN 0.720 nan 8.280 nan 0.000 0.580 128 G N 0.817 109.946 108.800 0.548 0.000 2.408 128 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 128 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 128 G C 1.684 176.673 174.900 0.148 0.000 1.150 128 G CA 0.176 45.649 45.100 0.620 0.000 0.776 128 G HN 0.296 nan 8.290 nan 0.000 0.542 129 R N 0.027 120.242 120.500 -0.475 0.000 2.127 129 R HA 0.013 4.353 4.340 -0.001 0.000 0.217 129 R C 1.180 177.433 176.300 -0.078 0.000 1.074 129 R CA 1.254 57.039 56.100 -0.525 0.000 0.991 129 R CB 0.097 29.570 30.300 -1.378 0.000 0.895 129 R HN 0.169 nan 8.270 nan 0.000 0.450 130 D N -0.709 119.644 120.400 -0.077 0.000 2.392 130 D HA 0.109 4.748 4.640 -0.001 0.000 0.206 130 D C 1.491 177.655 176.300 -0.227 0.000 1.046 130 D CA 0.544 54.544 54.000 -0.000 0.000 0.865 130 D CB 0.696 41.526 40.800 0.050 0.000 0.969 130 D HN 0.297 nan 8.370 nan 0.000 0.509 131 I N -1.155 119.242 120.570 -0.289 0.000 3.664 131 I HA 0.009 4.178 4.170 -0.001 0.000 0.251 131 I C 1.398 177.323 176.117 -0.320 0.000 1.134 131 I CA -0.056 60.977 61.300 -0.445 0.000 1.520 131 I CB 0.072 37.613 38.000 -0.765 0.000 1.638 131 I HN -0.251 nan 8.210 nan 0.000 0.431 132 F N 1.985 121.949 119.950 0.024 0.000 2.095 132 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 132 F C 2.537 178.347 175.800 0.016 0.000 1.104 132 F CA 1.646 59.677 58.000 0.052 0.000 1.232 132 F CB -1.648 37.428 39.000 0.126 0.000 0.987 132 F HN 0.066 nan 8.300 nan 0.000 0.475 133 G N 0.407 109.332 108.800 0.208 0.000 2.459 133 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 133 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 133 G C -0.601 174.306 174.900 0.011 0.000 1.183 133 G CA 0.857 46.028 45.100 0.119 0.000 0.776 133 G HN 0.247 nan 8.290 nan 0.000 0.552 134 P HA -0.060 nan 4.420 nan 0.000 0.215 134 P C 2.250 179.355 177.300 -0.325 0.000 1.153 134 P CA 2.038 65.029 63.100 -0.182 0.000 0.853 134 P CB -0.164 31.374 31.700 -0.271 0.000 0.788 135 A N -0.233 122.381 122.820 -0.342 0.000 1.908 135 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 135 A C 2.487 179.936 177.584 -0.227 0.000 1.181 135 A CA 2.209 53.966 52.037 -0.467 0.000 0.627 135 A CB -1.900 17.009 19.000 -0.152 0.000 0.818 135 A HN 0.291 nan 8.150 nan 0.000 0.445 136 G N -0.730 108.021 108.800 -0.082 0.000 2.402 136 G HA2 0.040 4.000 3.960 -0.001 0.000 0.216 136 G HA3 0.040 4.000 3.960 -0.001 0.000 0.216 136 G C 1.741 176.570 174.900 -0.119 0.000 1.162 136 G CA 1.361 46.428 45.100 -0.055 0.000 0.777 136 G HN 0.810 nan 8.290 nan 0.000 0.539 137 A N 0.537 123.282 122.820 -0.125 0.000 1.933 137 A HA 0.091 4.410 4.320 -0.001 0.000 0.218 137 A C 2.436 179.911 177.584 -0.181 0.000 1.175 137 A CA 1.251 53.214 52.037 -0.125 0.000 0.628 137 A CB -0.369 18.576 19.000 -0.091 0.000 0.814 137 A HN 0.361 nan 8.150 nan 0.000 0.444 138 L N -0.626 120.427 121.223 -0.283 0.000 2.027 138 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 138 L C 2.498 179.234 176.870 -0.224 0.000 1.074 138 L CA 1.369 56.008 54.840 -0.336 0.000 0.745 138 L CB -0.556 41.107 42.059 -0.660 0.000 0.898 138 L HN 0.363 nan 8.230 nan 0.000 0.433 139 I N -0.167 120.284 120.570 -0.199 0.000 2.208 139 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 139 I C 2.612 178.535 176.117 -0.323 0.000 1.097 139 I CA 1.248 62.379 61.300 -0.281 0.000 1.363 139 I CB -0.286 37.471 38.000 -0.406 0.000 1.051 139 I HN 0.292 nan 8.210 nan 0.000 0.413 140 E N 2.188 122.239 120.200 -0.249 0.000 2.118 140 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 140 E C 1.846 178.359 176.600 -0.146 0.000 0.992 140 E CA 1.591 57.876 56.400 -0.190 0.000 0.804 140 E CB -0.207 29.411 29.700 -0.135 0.000 0.741 140 E HN 0.542 nan 8.360 nan 0.000 0.458 141 K N -1.410 118.910 120.400 -0.133 0.000 2.469 141 K HA 0.193 4.512 4.320 -0.001 0.000 0.201 141 K C 0.867 177.412 176.600 -0.091 0.000 1.028 141 K CA 0.616 56.847 56.287 -0.093 0.000 1.170 141 K CB 0.149 32.607 32.500 -0.070 0.000 0.874 141 K HN 0.200 nan 8.250 nan 0.000 0.507 142 G N 1.090 109.809 108.800 -0.135 0.000 2.194 142 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.236 142 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.236 142 G C 0.020 174.823 174.900 -0.161 0.000 0.987 142 G CA -0.110 44.904 45.100 -0.144 0.000 0.635 142 G HN 0.258 nan 8.290 nan 0.000 0.520 143 I N 2.408 122.910 120.570 -0.115 0.000 2.598 143 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 143 I C 1.003 177.076 176.117 -0.074 0.000 1.140 143 I CA -0.562 60.720 61.300 -0.031 0.000 1.420 143 I CB -0.283 37.683 38.000 -0.056 0.000 1.387 143 I HN 0.117 nan 8.210 nan 0.000 0.553 144 H N 7.929 126.969 119.070 -0.050 0.000 2.732 144 H HA 0.116 4.672 4.556 -0.001 0.000 0.351 144 H C -1.438 173.668 175.328 -0.370 0.000 1.090 144 H CA -1.022 54.944 56.048 -0.138 0.000 1.431 144 H CB 0.219 29.912 29.762 -0.115 0.000 1.447 144 H HN 0.361 nan 8.280 nan 0.000 0.582 145 P HA -0.150 nan 4.420 nan 0.000 0.218 145 P C 0.779 177.337 177.300 -1.238 0.000 1.148 145 P CA 1.193 63.586 63.100 -1.178 0.000 0.822 145 P CB 0.333 31.449 31.700 -0.973 0.000 0.784 146 E N -0.249 119.434 120.200 -0.861 0.000 2.171 146 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 146 E C 1.871 178.296 176.600 -0.291 0.000 0.997 146 E CA 0.976 57.085 56.400 -0.486 0.000 0.810 146 E CB -0.743 28.828 29.700 -0.216 0.000 0.738 146 E HN 0.322 nan 8.360 nan 0.000 0.467 147 E N -0.254 119.802 120.200 -0.240 0.000 2.204 147 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 147 E C 0.922 177.637 176.600 0.191 0.000 0.990 147 E CA 0.904 57.336 56.400 0.054 0.000 0.821 147 E CB -0.039 29.821 29.700 0.267 0.000 0.750 147 E HN 0.537 nan 8.360 nan 0.000 0.477 148 F N -2.207 117.761 119.950 0.030 0.000 2.815 148 F HA 0.674 5.200 4.527 -0.001 0.000 0.335 148 F C 0.410 176.215 175.800 0.009 0.000 1.179 148 F CA -0.676 57.357 58.000 0.054 0.000 1.204 148 F CB 0.573 39.587 39.000 0.022 0.000 1.050 148 F HN -0.127 nan 8.300 nan 0.000 0.510 149 G N 1.095 109.798 108.800 -0.161 0.000 2.576 149 G HA2 0.567 4.527 3.960 -0.001 0.000 0.290 149 G HA3 0.567 4.527 3.960 -0.001 0.000 0.290 149 G C -1.960 172.959 174.900 0.033 0.000 1.442 149 G CA -1.377 43.696 45.100 -0.045 0.000 0.792 149 G HN 0.406 nan 8.290 nan 0.000 0.491 150 R N -0.015 120.563 120.500 0.130 0.000 2.514 150 R HA 0.672 5.011 4.340 -0.001 0.000 0.301 150 R C -0.089 176.335 176.300 0.208 0.000 0.962 150 R CA -0.841 55.354 56.100 0.158 0.000 0.882 150 R CB 2.351 32.702 30.300 0.085 0.000 1.143 150 R HN 0.582 nan 8.270 nan 0.000 0.452 151 E N 3.755 124.066 120.200 0.184 0.000 2.437 151 E HA 0.129 4.478 4.350 -0.001 0.000 0.263 151 E C -0.356 176.187 176.600 -0.095 0.000 1.030 151 E CA -0.292 56.028 56.400 -0.134 0.000 0.934 151 E CB 0.563 30.132 29.700 -0.218 0.000 0.943 151 E HN 0.613 nan 8.360 nan 0.000 0.444 152 I N -0.193 120.285 120.570 -0.154 0.000 3.095 152 I HA 0.554 4.723 4.170 -0.001 0.000 0.310 152 I C -2.678 173.379 176.117 -0.100 0.000 1.196 152 I CA -3.211 58.041 61.300 -0.079 0.000 0.985 152 I CB 2.115 40.097 38.000 -0.029 0.000 1.250 152 I HN 0.291 nan 8.210 nan 0.000 0.446 153 P HA 0.226 nan 4.420 nan 0.000 0.282 153 P C 0.968 178.239 177.300 -0.048 0.000 1.262 153 P CA -0.442 62.624 63.100 -0.056 0.000 0.773 153 P CB 1.418 33.097 31.700 -0.035 0.000 0.879 154 V N 2.462 122.341 119.914 -0.058 0.000 2.250 154 V HA -0.317 3.803 4.120 -0.001 0.000 0.253 154 V C 1.447 177.526 176.094 -0.024 0.000 1.065 154 V CA 2.170 64.444 62.300 -0.044 0.000 1.039 154 V CB -1.054 30.741 31.823 -0.046 0.000 0.647 154 V HN 0.531 nan 8.190 nan 0.000 0.446 155 D N 0.264 120.651 120.400 -0.022 0.000 2.384 155 D HA -0.089 4.551 4.640 -0.001 0.000 0.222 155 D C 2.261 178.559 176.300 -0.004 0.000 0.976 155 D CA 1.397 55.390 54.000 -0.012 0.000 0.915 155 D CB -0.170 40.623 40.800 -0.012 0.000 0.896 155 D HN 0.697 nan 8.370 nan 0.000 0.523 156 S N 0.005 115.702 115.700 -0.005 0.000 2.478 156 S HA -0.021 4.448 4.470 -0.001 0.000 0.222 156 S C 1.206 175.814 174.600 0.014 0.000 1.008 156 S CA -0.468 57.734 58.200 0.004 0.000 0.928 156 S CB -0.493 62.709 63.200 0.002 0.000 0.781 156 S HN 0.409 nan 8.310 nan 0.000 0.518 157 I N 0.771 121.350 120.570 0.014 0.000 2.779 157 I HA 0.412 4.581 4.170 -0.001 0.000 0.285 157 I C 0.086 176.218 176.117 0.026 0.000 1.134 157 I CA -1.128 60.187 61.300 0.026 0.000 1.398 157 I CB 0.516 38.533 38.000 0.028 0.000 1.404 157 I HN -0.141 nan 8.210 nan 0.000 0.587 158 V N 5.061 124.996 119.914 0.034 0.000 2.872 158 V HA 0.157 4.276 4.120 -0.001 0.000 0.307 158 V C 0.493 176.605 176.094 0.030 0.000 1.072 158 V CA 0.042 62.362 62.300 0.033 0.000 1.148 158 V CB 0.302 32.149 31.823 0.040 0.000 0.954 158 V HN 0.756 nan 8.190 nan 0.000 0.490 159 K N 3.978 124.395 120.400 0.028 0.000 2.469 159 K HA 0.618 4.938 4.320 -0.001 0.000 0.254 159 K C -1.329 175.289 176.600 0.031 0.000 0.939 159 K CA -0.846 55.458 56.287 0.027 0.000 0.812 159 K CB 2.537 35.051 32.500 0.022 0.000 1.301 159 K HN 0.408 nan 8.250 nan 0.000 0.433 160 L N 1.463 122.707 121.223 0.034 0.000 2.375 160 L HA 0.352 4.692 4.340 -0.001 0.000 0.268 160 L C 0.146 177.039 176.870 0.039 0.000 1.058 160 L CA -1.088 53.775 54.840 0.038 0.000 0.803 160 L CB 0.622 42.707 42.059 0.043 0.000 1.212 160 L HN 0.424 nan 8.230 nan 0.000 0.451 161 N N 1.350 120.074 118.700 0.039 0.000 2.408 161 N HA 0.169 4.909 4.740 -0.001 0.000 0.257 161 N C 0.348 175.887 175.510 0.048 0.000 1.064 161 N CA -0.016 53.059 53.050 0.041 0.000 0.952 161 N CB 1.975 40.484 38.487 0.037 0.000 1.093 161 N HN 0.512 nan 8.380 nan 0.000 0.490 162 V N -1.538 118.411 119.914 0.057 0.000 3.337 162 V HA 0.284 4.404 4.120 -0.001 0.000 0.307 162 V C 0.275 176.420 176.094 0.084 0.000 1.505 162 V CA -0.318 62.022 62.300 0.068 0.000 1.072 162 V CB 0.284 32.156 31.823 0.081 0.000 0.929 162 V HN 0.213 nan 8.190 nan 0.000 0.455 163 E N 3.845 124.095 120.200 0.083 0.000 2.354 163 E HA 0.414 4.764 4.350 -0.001 0.000 0.269 163 E C -2.472 174.200 176.600 0.119 0.000 1.036 163 E CA -1.877 54.585 56.400 0.104 0.000 0.876 163 E CB 0.893 30.650 29.700 0.096 0.000 1.009 163 E HN 0.385 nan 8.360 nan 0.000 0.416 164 P HA 0.323 nan 4.420 nan 0.000 0.282 164 P C -0.651 176.809 177.300 0.267 0.000 1.249 164 P CA -0.485 62.735 63.100 0.200 0.000 0.806 164 P CB 1.168 32.974 31.700 0.177 0.000 0.984 165 R N 1.197 121.846 120.500 0.247 0.000 2.604 165 R HA 0.588 4.928 4.340 -0.001 0.000 0.287 165 R C 0.085 176.483 176.300 0.165 0.000 0.970 165 R CA -0.794 55.409 56.100 0.171 0.000 0.946 165 R CB 1.816 32.174 30.300 0.097 0.000 1.127 165 R HN 0.400 nan 8.270 nan 0.000 0.473 166 K N 1.512 121.894 120.400 -0.030 0.000 2.507 166 K HA 0.183 4.503 4.320 -0.001 0.000 0.252 166 K C -1.079 175.393 176.600 -0.213 0.000 0.943 166 K CA -0.406 55.711 56.287 -0.283 0.000 0.808 166 K CB 1.517 33.538 32.500 -0.798 0.000 1.142 166 K HN 0.556 nan 8.250 nan 0.000 0.426 167 E N 3.221 123.313 120.200 -0.180 0.000 2.261 167 E HA 0.217 4.566 4.350 -0.001 0.000 0.239 167 E C 0.373 176.885 176.600 -0.148 0.000 0.991 167 E CA -0.145 56.180 56.400 -0.125 0.000 0.847 167 E CB 1.098 30.756 29.700 -0.070 0.000 1.223 167 E HN 0.988 nan 8.360 nan 0.000 0.446 168 G N 3.927 112.627 108.800 -0.167 0.000 2.779 168 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.284 168 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.284 168 G C 0.557 175.320 174.900 -0.228 0.000 1.326 168 G CA 0.377 45.384 45.100 -0.156 0.000 0.983 168 G HN 0.620 nan 8.290 nan 0.000 0.555 169 D N 0.550 120.833 120.400 -0.195 0.000 2.513 169 D HA 0.310 4.949 4.640 -0.001 0.000 0.222 169 D C 0.429 176.600 176.300 -0.216 0.000 1.210 169 D CA 0.391 54.249 54.000 -0.236 0.000 0.825 169 D CB 0.355 41.084 40.800 -0.118 0.000 1.037 169 D HN 0.527 nan 8.370 nan 0.000 0.506 170 V N 1.656 121.462 119.914 -0.179 0.000 2.432 170 V HA 0.262 4.381 4.120 -0.001 0.000 0.275 170 V C -0.300 175.714 176.094 -0.133 0.000 1.043 170 V CA -0.530 61.717 62.300 -0.088 0.000 0.925 170 V CB 0.811 32.615 31.823 -0.032 0.000 0.985 170 V HN 0.065 nan 8.190 nan 0.000 0.466 171 W N 4.786 126.082 121.300 -0.006 0.000 2.381 171 W HA 0.621 5.280 4.660 -0.001 0.000 0.329 171 W C 0.080 176.599 176.519 -0.000 0.000 1.157 171 W CA -0.527 56.815 57.345 -0.005 0.000 1.240 171 W CB 1.015 30.464 29.460 -0.019 0.000 1.199 171 W HN 0.357 nan 8.180 nan 0.000 0.579 172 I N 5.220 125.964 120.570 0.291 0.000 2.503 172 I HA 0.199 4.369 4.170 -0.001 0.000 0.277 172 I C -0.478 175.740 176.117 0.169 0.000 1.078 172 I CA -0.462 60.938 61.300 0.168 0.000 1.184 172 I CB -0.155 37.907 38.000 0.103 0.000 1.353 172 I HN 0.140 nan 8.210 nan 0.000 0.490 173 L N 4.449 125.754 121.223 0.137 0.000 2.399 173 L HA 0.505 4.844 4.340 -0.001 0.000 0.265 173 L C 0.017 176.912 176.870 0.042 0.000 1.089 173 L CA -0.714 54.169 54.840 0.071 0.000 0.802 173 L CB 1.129 43.192 42.059 0.007 0.000 1.180 173 L HN 0.415 nan 8.230 nan 0.000 0.454 174 K N 0.374 120.782 120.400 0.013 0.000 2.259 174 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 174 K C -1.195 175.377 176.600 -0.047 0.000 0.936 174 K CA -0.612 55.672 56.287 -0.005 0.000 0.810 174 K CB 1.983 34.484 32.500 0.001 0.000 1.143 174 K HN 0.290 nan 8.250 nan 0.000 0.427 175 V N 7.216 127.101 119.914 -0.049 0.000 2.381 175 V HA 0.062 4.182 4.120 -0.001 0.000 0.257 175 V C 1.189 177.208 176.094 -0.124 0.000 1.057 175 V CA 0.023 62.268 62.300 -0.091 0.000 1.013 175 V CB -0.355 31.424 31.823 -0.075 0.000 1.069 175 V HN 0.811 nan 8.190 nan 0.000 0.484 176 I N 2.127 122.581 120.570 -0.194 0.000 3.603 176 I HA 0.330 4.499 4.170 -0.001 0.000 0.297 176 I C 0.291 176.257 176.117 -0.253 0.000 1.269 176 I CA 0.593 61.767 61.300 -0.208 0.000 1.361 176 I CB 0.142 37.981 38.000 -0.267 0.000 1.063 176 I HN 0.477 nan 8.210 nan 0.000 0.448 177 Y N 0.918 120.901 120.300 -0.527 0.000 2.573 177 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 177 Y C -1.717 173.965 175.900 -0.363 0.000 1.170 177 Y CA -1.515 56.245 58.100 -0.567 0.000 1.078 177 Y CB 1.589 39.309 38.460 -1.233 0.000 1.341 177 Y HN -0.081 nan 8.280 nan 0.000 0.459 178 I N 5.375 125.364 120.570 -0.969 0.000 2.478 178 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 178 I C -1.062 174.622 176.117 -0.722 0.000 1.042 178 I CA -0.822 60.129 61.300 -0.582 0.000 1.067 178 I CB 1.706 39.478 38.000 -0.380 0.000 1.233 178 I HN 0.636 nan 8.210 nan 0.000 0.431 179 D N 3.752 123.991 120.400 -0.269 0.000 2.478 179 D HA 0.104 4.744 4.640 -0.001 0.000 0.274 179 D C 0.475 176.705 176.300 -0.116 0.000 1.234 179 D CA -0.373 53.586 54.000 -0.069 0.000 1.069 179 D CB 0.705 41.635 40.800 0.216 0.000 1.113 179 D HN 0.369 nan 8.370 nan 0.000 0.571 180 D N -1.307 118.995 120.400 -0.162 0.000 2.350 180 D HA -0.059 4.580 4.640 -0.001 0.000 0.216 180 D C 1.109 177.169 176.300 -0.400 0.000 0.968 180 D CA 0.780 54.586 54.000 -0.323 0.000 0.894 180 D CB -0.045 40.490 40.800 -0.441 0.000 0.909 180 D HN 0.306 nan 8.370 nan 0.000 0.520 181 F N -0.224 119.684 119.950 -0.070 0.000 2.746 181 F HA 0.228 4.755 4.527 -0.001 0.000 0.297 181 F C 1.956 177.693 175.800 -0.106 0.000 1.113 181 F CA 0.281 58.222 58.000 -0.098 0.000 1.367 181 F CB 0.381 39.298 39.000 -0.137 0.000 1.111 181 F HN -0.048 nan 8.300 nan 0.000 0.590 182 G N 0.328 109.152 108.800 0.041 0.000 2.141 182 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.231 182 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.231 182 G C -0.151 174.742 174.900 -0.011 0.000 0.984 182 G CA -0.458 44.630 45.100 -0.019 0.000 0.660 182 G HN 0.232 nan 8.290 nan 0.000 0.525 183 N N 0.106 118.830 118.700 0.040 0.000 2.497 183 N HA 0.404 5.144 4.740 -0.001 0.000 0.271 183 N C 0.152 175.660 175.510 -0.004 0.000 1.142 183 N CA 0.015 53.092 53.050 0.045 0.000 0.965 183 N CB 1.871 40.431 38.487 0.122 0.000 1.077 183 N HN 0.106 nan 8.380 nan 0.000 0.462 184 V N 3.541 123.444 119.914 -0.019 0.000 2.370 184 V HA 0.307 4.427 4.120 -0.001 0.000 0.279 184 V C 0.194 176.263 176.094 -0.041 0.000 1.029 184 V CA -0.680 61.582 62.300 -0.063 0.000 0.870 184 V CB 0.916 32.697 31.823 -0.070 0.000 0.984 184 V HN 0.421 nan 8.190 nan 0.000 0.451 185 I N 6.429 126.941 120.570 -0.097 0.000 2.321 185 I HA 0.398 4.568 4.170 -0.001 0.000 0.291 185 I C -0.047 175.983 176.117 -0.146 0.000 0.998 185 I CA 0.162 61.404 61.300 -0.097 0.000 1.227 185 I CB 1.265 39.134 38.000 -0.219 0.000 1.368 185 I HN 0.371 nan 8.210 nan 0.000 0.466 186 L N 6.069 127.247 121.223 -0.075 0.000 2.325 186 L HA 0.423 4.763 4.340 -0.001 0.000 0.278 186 L C 0.675 177.489 176.870 -0.093 0.000 1.023 186 L CA -0.905 53.882 54.840 -0.089 0.000 0.811 186 L CB 1.057 43.080 42.059 -0.061 0.000 1.249 186 L HN 0.621 nan 8.230 nan 0.000 0.431 187 N N 3.266 121.898 118.700 -0.115 0.000 3.105 187 N HA 0.016 4.755 4.740 -0.001 0.000 0.309 187 N C -0.894 174.672 175.510 0.094 0.000 1.291 187 N CA -0.038 52.981 53.050 -0.053 0.000 1.153 187 N CB -0.064 38.398 38.487 -0.041 0.000 1.447 187 N HN 0.370 nan 8.380 nan 0.000 0.555 188 L N 0.487 121.772 121.223 0.104 0.000 2.356 188 L HA 0.492 4.832 4.340 -0.001 0.000 0.277 188 L C -0.602 176.376 176.870 0.180 0.000 0.996 188 L CA -0.506 54.283 54.840 -0.086 0.000 0.822 188 L CB 1.442 43.178 42.059 -0.538 0.000 1.256 188 L HN 0.426 nan 8.230 nan 0.000 0.413 189 E N 3.034 123.346 120.200 0.187 0.000 2.408 189 E HA 0.461 4.811 4.350 -0.001 0.000 0.275 189 E C -1.008 175.679 176.600 0.145 0.000 0.935 189 E CA -0.956 55.569 56.400 0.207 0.000 0.775 189 E CB 1.125 30.789 29.700 -0.060 0.000 1.277 189 E HN 0.522 nan 8.360 nan 0.000 0.455 190 N N 0.457 119.129 118.700 -0.047 0.000 2.696 190 N HA -0.193 4.546 4.740 -0.001 0.000 0.256 190 N C -1.443 174.044 175.510 -0.039 0.000 1.031 190 N CA 1.346 54.328 53.050 -0.113 0.000 0.730 190 N CB -1.703 36.762 38.487 -0.036 0.000 0.894 190 N HN 0.550 nan 8.380 nan 0.000 0.544 191 Y N -1.727 118.547 120.300 -0.042 0.000 2.549 191 Y HA 0.636 5.186 4.550 -0.001 0.000 0.339 191 Y C 0.524 176.408 175.900 -0.027 0.000 1.053 191 Y CA -1.448 56.636 58.100 -0.027 0.000 1.105 191 Y CB 0.773 39.167 38.460 -0.111 0.000 1.258 191 Y HN -0.055 nan 8.280 nan 0.000 0.478 192 E N 2.285 122.554 120.200 0.116 0.000 2.366 192 E HA 0.087 4.436 4.350 -0.001 0.000 0.266 192 E C -0.825 175.793 176.600 0.030 0.000 1.015 192 E CA -0.349 56.068 56.400 0.027 0.000 0.906 192 E CB 0.669 30.404 29.700 0.059 0.000 0.979 192 E HN 0.465 nan 8.360 nan 0.000 0.443 193 K N 4.894 125.245 120.400 -0.082 0.000 2.416 193 K HA 0.105 4.425 4.320 -0.001 0.000 0.283 193 K C -1.911 174.587 176.600 -0.169 0.000 1.037 193 K CA -1.100 55.092 56.287 -0.157 0.000 0.995 193 K CB 0.178 32.643 32.500 -0.058 0.000 0.938 193 K HN 0.357 nan 8.250 nan 0.000 0.475 194 P HA 0.243 nan 4.420 nan 0.000 0.281 194 P C -0.278 176.954 177.300 -0.115 0.000 1.281 194 P CA -0.539 62.438 63.100 -0.204 0.000 0.811 194 P CB 1.096 32.669 31.700 -0.211 0.000 1.154 195 R N -1.117 119.385 120.500 0.003 0.000 2.146 195 R HA 0.186 4.526 4.340 -0.001 0.000 0.206 195 R C 0.294 176.664 176.300 0.116 0.000 1.049 195 R CA 0.880 57.030 56.100 0.083 0.000 1.029 195 R CB -0.041 30.295 30.300 0.059 0.000 0.949 195 R HN 0.485 nan 8.270 nan 0.000 0.471 196 T N 0.646 115.243 114.554 0.072 0.000 2.887 196 T HA 0.439 4.789 4.350 -0.001 0.000 0.288 196 T C -0.929 173.810 174.700 0.066 0.000 1.021 196 T CA -0.512 61.638 62.100 0.083 0.000 1.000 196 T CB 2.974 71.879 68.868 0.062 0.000 1.034 196 T HN -0.252 nan 8.240 nan 0.000 0.467 197 V N 3.434 123.401 119.914 0.088 0.000 2.444 197 V HA 0.374 4.494 4.120 -0.001 0.000 0.294 197 V C -0.222 175.914 176.094 0.069 0.000 1.022 197 V CA -0.879 61.462 62.300 0.068 0.000 0.850 197 V CB 1.455 33.333 31.823 0.090 0.000 0.992 197 V HN 0.947 nan 8.190 nan 0.000 0.426 198 E N 5.899 126.141 120.200 0.070 0.000 2.133 198 E HA 0.547 4.897 4.350 -0.001 0.000 0.274 198 E C -1.035 175.626 176.600 0.101 0.000 0.930 198 E CA -0.800 55.648 56.400 0.079 0.000 0.770 198 E CB 1.857 31.599 29.700 0.071 0.000 1.104 198 E HN 0.544 nan 8.360 nan 0.000 0.403 199 L N 4.445 125.745 121.223 0.129 0.000 2.401 199 L HA 0.041 4.380 4.340 -0.001 0.000 0.283 199 L C 0.856 177.864 176.870 0.231 0.000 1.151 199 L CA -0.476 54.492 54.840 0.213 0.000 0.942 199 L CB -0.051 42.171 42.059 0.272 0.000 1.283 199 L HN 0.625 nan 8.230 nan 0.000 0.442 200 L N 1.774 123.078 121.223 0.136 0.000 2.129 200 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 200 L C 1.995 178.875 176.870 0.016 0.000 1.087 200 L CA 1.612 56.495 54.840 0.071 0.000 0.757 200 L CB -0.579 41.506 42.059 0.043 0.000 0.896 200 L HN 0.581 nan 8.230 nan 0.000 0.434 201 D N -1.409 118.962 120.400 -0.048 0.000 2.269 201 D HA -0.110 4.530 4.640 -0.001 0.000 0.208 201 D C 1.486 177.475 176.300 -0.519 0.000 0.963 201 D CA 1.096 54.886 54.000 -0.350 0.000 0.864 201 D CB 0.092 40.536 40.800 -0.594 0.000 0.936 201 D HN 0.377 nan 8.370 nan 0.000 0.505 202 F N -0.241 119.716 119.950 0.011 0.000 2.661 202 F HA 0.160 4.686 4.527 -0.001 0.000 0.306 202 F C 0.538 176.345 175.800 0.011 0.000 1.094 202 F CA -0.717 57.289 58.000 0.009 0.000 1.254 202 F CB -0.512 38.493 39.000 0.009 0.000 1.040 202 F HN -0.260 nan 8.300 nan 0.000 0.562 203 N N 1.938 120.729 118.700 0.151 0.000 2.688 203 N HA -0.230 4.509 4.740 -0.001 0.000 0.258 203 N C -1.296 174.282 175.510 0.114 0.000 1.016 203 N CA 0.363 53.474 53.050 0.103 0.000 0.747 203 N CB -1.092 37.434 38.487 0.064 0.000 0.895 203 N HN 0.393 nan 8.380 nan 0.000 0.543 204 L N 0.743 122.048 121.223 0.136 0.000 2.362 204 L HA 0.505 4.844 4.340 -0.001 0.000 0.275 204 L C 0.606 177.521 176.870 0.075 0.000 0.998 204 L CA -0.839 54.056 54.840 0.093 0.000 0.820 204 L CB 1.751 43.856 42.059 0.077 0.000 1.270 204 L HN 0.126 nan 8.230 nan 0.000 0.415 205 R N 3.574 124.108 120.500 0.056 0.000 2.255 205 R HA 0.684 5.023 4.340 -0.001 0.000 0.326 205 R C -1.252 175.077 176.300 0.048 0.000 0.986 205 R CA -0.429 55.702 56.100 0.053 0.000 0.847 205 R CB 1.201 31.529 30.300 0.047 0.000 1.111 205 R HN 0.472 nan 8.270 nan 0.000 0.452 206 L N 5.225 126.482 121.223 0.056 0.000 2.346 206 L HA 0.572 4.912 4.340 -0.001 0.000 0.276 206 L C -2.106 174.812 176.870 0.079 0.000 1.006 206 L CA -2.405 52.468 54.840 0.056 0.000 0.817 206 L CB 2.218 44.308 42.059 0.051 0.000 1.272 206 L HN 0.406 nan 8.230 nan 0.000 0.421 207 P HA -0.005 nan 4.420 nan 0.000 0.275 207 P C -1.494 175.880 177.300 0.123 0.000 1.228 207 P CA -0.158 62.993 63.100 0.086 0.000 0.786 207 P CB 0.729 32.459 31.700 0.050 0.000 0.927 208 Y N 3.686 123.999 120.300 0.022 0.000 2.504 208 Y HA 0.436 4.985 4.550 -0.001 0.000 0.339 208 Y C -0.669 175.240 175.900 0.016 0.000 0.974 208 Y CA -0.218 57.898 58.100 0.027 0.000 1.232 208 Y CB 0.073 38.562 38.460 0.048 0.000 1.108 208 Y HN 0.190 nan 8.280 nan 0.000 0.509 209 L N 3.912 124.978 121.223 -0.263 0.000 2.279 209 L HA 0.465 4.805 4.340 -0.001 0.000 0.262 209 L C 0.991 177.657 176.870 -0.340 0.000 1.019 209 L CA -1.017 53.697 54.840 -0.210 0.000 0.823 209 L CB 1.628 43.619 42.059 -0.114 0.000 1.358 209 L HN 0.361 nan 8.230 nan 0.000 0.432 210 E N -0.259 119.804 120.200 -0.229 0.000 2.208 210 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 210 E C 0.365 176.798 176.600 -0.279 0.000 0.988 210 E CA 0.756 57.016 56.400 -0.233 0.000 0.828 210 E CB 0.426 30.041 29.700 -0.141 0.000 0.763 210 E HN 0.620 nan 8.360 nan 0.000 0.478 211 T N -2.030 112.359 114.554 -0.275 0.000 2.792 211 T HA 0.270 4.620 4.350 -0.001 0.000 0.303 211 T C 0.136 174.648 174.700 -0.314 0.000 1.310 211 T CA -0.684 61.186 62.100 -0.383 0.000 1.007 211 T CB 0.379 69.090 68.868 -0.262 0.000 1.335 211 T HN -0.206 nan 8.240 nan 0.000 0.504 212 Y N 1.292 121.541 120.300 -0.085 0.000 2.097 212 Y HA 0.054 4.604 4.550 -0.000 0.000 0.282 212 Y C 2.650 178.511 175.900 -0.065 0.000 1.152 212 Y CA 1.832 59.883 58.100 -0.082 0.000 1.136 212 Y CB -1.038 37.361 38.460 -0.103 0.000 0.975 212 Y HN 0.750 nan 8.280 nan 0.000 0.498 213 G N -0.074 108.776 108.800 0.084 0.000 2.564 213 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 213 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 213 G C 1.312 176.216 174.900 0.006 0.000 1.124 213 G CA 0.470 45.592 45.100 0.036 0.000 0.764 213 G HN 0.399 nan 8.290 nan 0.000 0.550 214 L N 0.433 121.648 121.223 -0.013 0.000 2.627 214 L HA 0.183 4.523 4.340 -0.001 0.000 0.233 214 L C 0.513 177.378 176.870 -0.008 0.000 1.144 214 L CA -0.253 54.574 54.840 -0.021 0.000 0.892 214 L CB -0.312 41.720 42.059 -0.045 0.000 1.039 214 L HN 0.186 nan 8.230 nan 0.000 0.442 215 V N -5.706 114.211 119.914 0.005 0.000 3.130 215 V HA 0.504 4.623 4.120 -0.001 0.000 0.310 215 V C -0.136 175.965 176.094 0.011 0.000 1.158 215 V CA -1.255 61.050 62.300 0.009 0.000 1.029 215 V CB 1.940 33.771 31.823 0.012 0.000 1.057 215 V HN -0.191 nan 8.190 nan 0.000 0.436 216 E N 1.008 121.213 120.200 0.008 0.000 2.409 216 E HA 0.176 4.526 4.350 -0.001 0.000 0.257 216 E C -0.181 176.422 176.600 0.006 0.000 1.150 216 E CA -0.289 56.115 56.400 0.006 0.000 0.942 216 E CB 0.705 30.408 29.700 0.004 0.000 0.979 216 E HN 0.762 nan 8.360 nan 0.000 0.447 217 K N -0.206 120.196 120.400 0.002 0.000 2.485 217 K HA 0.075 4.395 4.320 -0.001 0.000 0.277 217 K C 0.891 177.489 176.600 -0.004 0.000 0.990 217 K CA 1.016 57.301 56.287 -0.003 0.000 0.994 217 K CB 0.030 32.527 32.500 -0.005 0.000 0.906 217 K HN 0.621 nan 8.250 nan 0.000 0.488 218 G N 2.216 111.011 108.800 -0.009 0.000 2.234 218 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 218 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 218 G C 0.001 174.896 174.900 -0.008 0.000 0.987 218 G CA 0.497 45.591 45.100 -0.010 0.000 0.625 218 G HN 0.689 nan 8.290 nan 0.000 0.532 222 A N 1.268 124.097 122.820 0.015 0.000 2.355 222 A HA 0.947 5.267 4.320 -0.001 0.000 0.317 222 A C -1.161 176.319 177.584 -0.173 0.000 1.094 222 A CA -0.533 51.527 52.037 0.039 0.000 0.764 222 A CB 1.441 20.562 19.000 0.202 0.000 1.230 222 A HN 0.695 nan 8.150 nan 0.000 0.448 223 L N 0.920 122.019 121.223 -0.206 0.000 2.403 223 L HA 0.653 4.993 4.340 -0.001 0.000 0.253 223 L C -2.339 174.395 176.870 -0.227 0.000 1.045 223 L CA -1.806 52.748 54.840 -0.476 0.000 0.845 223 L CB 0.738 42.588 42.059 -0.348 0.000 1.447 223 L HN 0.298 nan 8.230 nan 0.000 0.411 224 P HA 0.067 nan 4.420 nan 0.000 0.218 224 P C 0.519 177.881 177.300 0.103 0.000 1.149 224 P CA 1.486 64.649 63.100 0.105 0.000 0.817 224 P CB 0.163 31.884 31.700 0.035 0.000 0.785 225 G N -0.792 108.013 108.800 0.008 0.000 2.725 225 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.220 225 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.220 225 G C 0.517 175.456 174.900 0.065 0.000 1.357 225 G CA 0.047 45.196 45.100 0.081 0.000 0.866 225 G HN 0.268 nan 8.290 nan 0.000 0.548 226 S N -1.842 113.939 115.700 0.136 0.000 2.629 226 S HA 0.398 4.867 4.470 -0.001 0.000 0.236 226 S C 0.644 175.019 174.600 -0.376 0.000 1.010 226 S CA 0.792 58.935 58.200 -0.096 0.000 0.981 226 S CB 0.344 63.457 63.200 -0.145 0.000 0.919 226 S HN 0.887 nan 8.310 nan 0.000 0.514 227 H N 1.572 120.737 119.070 0.159 0.000 2.649 227 H HA 0.359 4.914 4.556 -0.001 0.000 0.258 227 H C -0.348 175.033 175.328 0.088 0.000 1.165 227 H CA -0.344 55.810 56.048 0.177 0.000 1.006 227 H CB 0.210 30.172 29.762 0.333 0.000 1.743 227 H HN 0.141 nan 8.280 nan 0.000 0.609 228 D N -1.028 119.419 120.400 0.079 0.000 3.046 228 D HA -0.255 4.384 4.640 -0.001 0.000 0.210 228 D C -0.575 175.708 176.300 -0.029 0.000 1.124 228 D CA 1.147 55.119 54.000 -0.047 0.000 0.986 228 D CB -1.344 39.344 40.800 -0.187 0.000 1.118 228 D HN 0.395 nan 8.370 nan 0.000 0.416 229 Y N -0.277 120.174 120.300 0.252 0.000 2.528 229 Y HA 0.482 5.032 4.550 -0.001 0.000 0.335 229 Y C 0.556 176.603 175.900 0.246 0.000 1.093 229 Y CA -1.260 56.990 58.100 0.250 0.000 1.134 229 Y CB 0.879 39.488 38.460 0.247 0.000 1.253 229 Y HN -0.115 nan 8.280 nan 0.000 0.478 230 L N 2.833 124.272 121.223 0.361 0.000 2.477 230 L HA 0.143 4.483 4.340 -0.001 0.000 0.272 230 L C -0.053 176.915 176.870 0.162 0.000 1.157 230 L CA 0.226 55.186 54.840 0.201 0.000 0.889 230 L CB -0.128 41.865 42.059 -0.111 0.000 1.158 230 L HN 0.702 nan 8.230 nan 0.000 0.473 231 E N 5.355 125.655 120.200 0.166 0.000 2.183 231 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 231 E C -1.301 175.347 176.600 0.079 0.000 0.919 231 E CA -0.868 55.605 56.400 0.121 0.000 0.781 231 E CB 1.144 30.934 29.700 0.150 0.000 1.140 231 E HN 0.555 nan 8.360 nan 0.000 0.402 232 I N 2.963 123.564 120.570 0.053 0.000 2.378 232 I HA 0.604 4.774 4.170 -0.001 0.000 0.291 232 I C -0.056 176.086 176.117 0.041 0.000 0.992 232 I CA -0.507 60.810 61.300 0.028 0.000 1.154 232 I CB 0.699 38.688 38.000 -0.017 0.000 1.315 232 I HN 0.613 nan 8.210 nan 0.000 0.448 233 A N 5.816 128.671 122.820 0.058 0.000 2.594 233 A HA 0.826 5.146 4.320 -0.001 0.000 0.291 233 A C -1.519 176.091 177.584 0.043 0.000 1.105 233 A CA -0.530 51.552 52.037 0.075 0.000 0.694 233 A CB 1.882 21.020 19.000 0.231 0.000 1.291 233 A HN 0.304 nan 8.150 nan 0.000 0.410 234 V N 2.331 122.246 119.914 0.002 0.000 2.409 234 V HA 0.300 4.420 4.120 -0.001 0.000 0.291 234 V C 0.443 176.517 176.094 -0.033 0.000 1.020 234 V CA -0.793 61.499 62.300 -0.013 0.000 0.848 234 V CB 1.334 33.137 31.823 -0.034 0.000 0.990 234 V HN 0.991 nan 8.190 nan 0.000 0.430 238 S N -0.397 115.285 115.700 -0.029 0.000 2.601 238 S HA 0.568 5.037 4.470 -0.001 0.000 0.312 238 S C 1.301 175.872 174.600 -0.048 0.000 1.107 238 S CA 0.717 58.898 58.200 -0.030 0.000 1.129 238 S CB 0.716 63.898 63.200 -0.030 0.000 0.982 238 S HN 1.739 nan 8.310 nan 0.000 0.469 239 A N 4.911 127.700 122.820 -0.052 0.000 1.940 239 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 239 A C 2.345 179.870 177.584 -0.097 0.000 1.176 239 A CA 1.939 53.929 52.037 -0.077 0.000 0.631 239 A CB -1.153 17.808 19.000 -0.065 0.000 0.814 239 A HN 1.215 nan 8.150 nan 0.000 0.446 240 A N -0.458 122.315 122.820 -0.079 0.000 1.902 240 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 240 A C 1.969 179.512 177.584 -0.069 0.000 1.181 240 A CA 1.726 53.714 52.037 -0.082 0.000 0.623 240 A CB -0.461 18.486 19.000 -0.087 0.000 0.818 240 A HN 0.646 nan 8.150 nan 0.000 0.443 241 E N -1.040 119.124 120.200 -0.059 0.000 2.112 241 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 241 E C 2.366 178.940 176.600 -0.045 0.000 0.979 241 E CA 0.295 56.668 56.400 -0.044 0.000 0.814 241 E CB -0.085 29.593 29.700 -0.038 0.000 0.762 241 E HN 0.369 nan 8.360 nan 0.000 0.460 242 R N 0.440 120.902 120.500 -0.064 0.000 2.075 242 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 242 R C 2.251 178.487 176.300 -0.106 0.000 1.126 242 R CA 0.897 56.953 56.100 -0.073 0.000 0.963 242 R CB -0.235 30.013 30.300 -0.086 0.000 0.858 242 R HN 0.238 nan 8.270 nan 0.000 0.435 243 L N -0.089 121.026 121.223 -0.180 0.000 2.509 243 L HA 0.042 4.381 4.340 -0.001 0.000 0.222 243 L C 0.307 177.172 176.870 -0.007 0.000 1.123 243 L CA 0.014 54.672 54.840 -0.302 0.000 0.856 243 L CB -0.425 41.304 42.059 -0.550 0.000 0.985 243 L HN 0.263 nan 8.230 nan 0.000 0.456 244 N N 0.460 119.155 118.700 -0.008 0.000 2.714 244 N HA -0.165 4.574 4.740 -0.001 0.000 0.253 244 N C -0.527 175.017 175.510 0.057 0.000 1.024 244 N CA 0.609 53.678 53.050 0.032 0.000 0.726 244 N CB -0.622 37.901 38.487 0.061 0.000 0.908 244 N HN 0.251 nan 8.380 nan 0.000 0.542 245 V N -2.574 117.355 119.914 0.026 0.000 2.881 245 V HA 0.758 4.878 4.120 -0.001 0.000 0.316 245 V C 0.376 176.461 176.094 -0.016 0.000 1.070 245 V CA -0.836 61.485 62.300 0.035 0.000 0.976 245 V CB 2.128 33.980 31.823 0.049 0.000 1.038 245 V HN 0.282 nan 8.190 nan 0.000 0.446 246 K N 1.400 121.789 120.400 -0.018 0.000 2.395 246 K HA 0.715 5.035 4.320 -0.001 0.000 0.247 246 K C -1.087 175.479 176.600 -0.058 0.000 0.973 246 K CA -0.873 55.385 56.287 -0.047 0.000 0.828 246 K CB 2.475 34.956 32.500 -0.033 0.000 1.272 246 K HN 0.693 nan 8.250 nan 0.000 0.439 247 V N 2.442 122.304 119.914 -0.087 0.000 2.720 247 V HA 0.095 4.215 4.120 -0.001 0.000 0.307 247 V C 1.352 177.420 176.094 -0.043 0.000 1.071 247 V CA 2.131 64.379 62.300 -0.086 0.000 1.199 247 V CB 0.459 32.224 31.823 -0.097 0.000 0.900 247 V HN 1.138 nan 8.190 nan 0.000 0.494 248 G N 3.636 112.415 108.800 -0.035 0.000 2.254 248 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.225 248 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.225 248 G C -0.013 174.884 174.900 -0.004 0.000 1.003 248 G CA 0.029 45.122 45.100 -0.013 0.000 0.622 248 G HN 0.669 nan 8.290 nan 0.000 0.507 249 D N 1.321 121.718 120.400 -0.004 0.000 2.368 249 D HA 0.495 5.135 4.640 -0.001 0.000 0.240 249 D C 0.508 176.819 176.300 0.019 0.000 1.169 249 D CA 0.414 54.421 54.000 0.012 0.000 0.906 249 D CB 0.809 41.624 40.800 0.026 0.000 1.187 249 D HN 0.511 nan 8.370 nan 0.000 0.435 250 E N 0.227 120.443 120.200 0.027 0.000 2.183 250 E HA 0.518 4.867 4.350 -0.001 0.000 0.271 250 E C -0.747 175.884 176.600 0.051 0.000 0.919 250 E CA -0.656 55.765 56.400 0.036 0.000 0.781 250 E CB 1.464 31.182 29.700 0.031 0.000 1.140 250 E HN 0.208 nan 8.360 nan 0.000 0.402 251 L N 2.934 124.200 121.223 0.072 0.000 2.385 251 L HA 0.539 4.878 4.340 -0.001 0.000 0.273 251 L C -0.203 176.725 176.870 0.096 0.000 0.990 251 L CA -0.885 54.016 54.840 0.103 0.000 0.821 251 L CB 1.874 44.030 42.059 0.161 0.000 1.279 251 L HN 0.335 nan 8.230 nan 0.000 0.412 252 R N 2.174 122.721 120.500 0.077 0.000 2.267 252 R HA 0.542 4.882 4.340 -0.001 0.000 0.319 252 R C -0.984 175.383 176.300 0.113 0.000 1.067 252 R CA -0.357 55.792 56.100 0.081 0.000 0.936 252 R CB 1.232 31.554 30.300 0.036 0.000 1.006 252 R HN 0.304 nan 8.270 nan 0.000 0.452 253 V N 3.626 123.629 119.914 0.149 0.000 2.789 253 V HA 0.489 4.608 4.120 -0.001 0.000 0.311 253 V C -0.329 175.884 176.094 0.199 0.000 1.073 253 V CA -0.965 61.428 62.300 0.155 0.000 0.921 253 V CB 2.147 34.044 31.823 0.122 0.000 1.009 253 V HN 0.701 nan 8.190 nan 0.000 0.426 254 R N 3.931 124.519 120.500 0.147 0.000 2.561 254 R HA 0.667 5.006 4.340 -0.001 0.000 0.297 254 R C -1.810 174.560 176.300 0.117 0.000 0.969 254 R CA -0.698 55.490 56.100 0.147 0.000 0.879 254 R CB 1.527 31.877 30.300 0.083 0.000 1.178 254 R HN 0.728 nan 8.270 nan 0.000 0.445 255 L N 6.250 127.559 121.223 0.143 0.000 2.275 255 L HA 0.407 4.747 4.340 -0.001 0.000 0.288 255 L C -0.060 176.845 176.870 0.058 0.000 1.046 255 L CA -0.605 54.278 54.840 0.071 0.000 0.805 255 L CB 1.225 43.322 42.059 0.064 0.000 1.193 255 L HN 0.552 nan 8.230 nan 0.000 0.426 256 L N 0.000 121.245 121.223 0.037 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.860 54.840 0.033 0.000 0.813 256 L CB 0.000 42.080 42.059 0.035 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502