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 3nnt_1_B DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMKTV TVRDLVVGEG APKIIVSLMG KTITDVKSEA LAYREADFDI DATA SEQUENCE LEWRVDHFAN VTTAESVLEA AGAIREIITD KPLLFTFRSA KEGGEQALTT DATA SEQUENCE GQYIDLNRAA VDSGLVDMID LELFTGDDEV KATVGYAHQH NVAVIMSNHD DATA SEQUENCE FHKTPAAEEI VQRLRKMQEL GADIPMIAVM PQTKADVLTL LTATVEMQER DATA SEQUENCE YADRPIITMS MSKTGVISRL AGEVFGSAAT FGAVKKASAP GQISVADLRT DATA SEQUENCE VLTILHQ 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.608 175.900 -0.486 0.000 1.272 -5 Y CA 0.000 57.936 58.100 -0.273 0.000 1.940 -5 Y CB 0.000 38.418 38.460 -0.069 0.000 1.050 -4 F N 1.362 121.310 119.950 -0.003 0.000 2.631 -4 F HA 0.756 5.284 4.527 0.003 0.000 0.328 -4 F C -0.707 175.113 175.800 0.034 0.000 1.067 -4 F CA -0.898 57.043 58.000 -0.098 0.000 0.969 -4 F CB 2.456 41.431 39.000 -0.041 0.000 1.332 -4 F HN 0.656 nan 8.300 nan 0.000 0.490 -3 Q N 0.095 120.015 119.800 0.200 0.000 2.386 -3 Q HA 0.569 4.910 4.340 0.003 0.000 0.274 -3 Q C -1.794 174.262 176.000 0.095 0.000 1.011 -3 Q CA -0.950 54.945 55.803 0.153 0.000 0.867 -3 Q CB 2.141 30.969 28.738 0.151 0.000 1.409 -3 Q HN 0.535 nan 8.270 nan 0.000 0.395 -2 S N 1.192 116.938 115.700 0.077 0.000 2.605 -2 S HA 0.269 4.740 4.470 0.003 0.000 0.308 -2 S C 0.232 174.858 174.600 0.043 0.000 1.113 -2 S CA -0.439 57.789 58.200 0.047 0.000 1.049 -2 S CB 0.781 64.000 63.200 0.031 0.000 1.001 -2 S HN 0.766 nan 8.310 nan 0.000 0.480 -1 N N 4.754 123.475 118.700 0.035 0.000 2.459 -1 N HA 0.045 4.787 4.740 0.003 0.000 0.181 -1 N C 1.305 176.832 175.510 0.029 0.000 1.046 -1 N CA 1.199 54.270 53.050 0.035 0.000 0.904 -1 N CB -0.300 38.206 38.487 0.032 0.000 0.964 -1 N HN 0.502 nan 8.380 nan 0.000 0.444 0 A N 0.538 123.371 122.820 0.022 0.000 1.911 0 A HA 0.209 4.530 4.320 0.003 0.000 0.212 0 A C 2.053 179.647 177.584 0.016 0.000 1.189 0 A CA 0.762 52.809 52.037 0.016 0.000 0.639 0 A CB -0.143 18.863 19.000 0.010 0.000 0.839 0 A HN 0.206 nan 8.150 nan 0.000 0.449 1 M N -0.564 119.047 119.600 0.018 0.000 2.541 1 M HA 0.126 4.607 4.480 0.003 0.000 0.252 1 M C -0.207 176.109 176.300 0.027 0.000 1.125 1 M CA 0.631 55.942 55.300 0.018 0.000 1.091 1 M CB -0.863 31.744 32.600 0.013 0.000 1.420 1 M HN 0.355 nan 8.290 nan 0.000 0.486 2 K N 2.381 122.801 120.400 0.034 0.000 3.419 2 K HA -0.139 4.183 4.320 0.003 0.000 0.272 2 K C -0.161 176.468 176.600 0.048 0.000 0.973 2 K CA 0.842 57.155 56.287 0.043 0.000 0.749 2 K CB -2.172 30.352 32.500 0.041 0.000 1.403 2 K HN 0.642 nan 8.250 nan 0.000 0.456 3 T N -3.426 111.160 114.554 0.055 0.000 2.916 3 T HA 0.711 5.063 4.350 0.003 0.000 0.292 3 T C -0.257 174.500 174.700 0.094 0.000 1.055 3 T CA -0.944 61.194 62.100 0.063 0.000 1.009 3 T CB 2.596 71.494 68.868 0.050 0.000 1.118 3 T HN -0.043 nan 8.240 nan 0.000 0.497 4 V N 1.704 121.682 119.914 0.107 0.000 2.525 4 V HA 0.534 4.656 4.120 0.003 0.000 0.299 4 V C -0.270 175.923 176.094 0.164 0.000 1.034 4 V CA -0.688 61.709 62.300 0.161 0.000 0.863 4 V CB 2.052 33.957 31.823 0.137 0.000 0.999 4 V HN 1.160 nan 8.190 nan 0.000 0.423 5 T N 4.682 119.381 114.554 0.242 0.000 2.756 5 T HA 0.578 4.930 4.350 0.003 0.000 0.290 5 T C -0.377 174.495 174.700 0.286 0.000 0.985 5 T CA -0.330 61.911 62.100 0.235 0.000 0.955 5 T CB 1.293 70.310 68.868 0.249 0.000 0.930 5 T HN 0.342 nan 8.240 nan 0.000 0.451 6 V N 6.167 126.192 119.914 0.185 0.000 2.444 6 V HA 0.574 4.696 4.120 0.003 0.000 0.294 6 V C 0.587 176.756 176.094 0.125 0.000 1.022 6 V CA -0.878 61.516 62.300 0.155 0.000 0.850 6 V CB 1.108 32.978 31.823 0.078 0.000 0.992 6 V HN 0.874 nan 8.190 nan 0.000 0.426 7 R N 3.082 123.662 120.500 0.133 0.000 3.974 7 R HA -0.197 4.145 4.340 0.003 0.000 0.376 7 R C 0.191 176.562 176.300 0.118 0.000 0.241 7 R CA 1.496 57.658 56.100 0.105 0.000 1.218 7 R CB -1.072 29.267 30.300 0.065 0.000 1.032 7 R HN 0.763 nan 8.270 nan 0.000 0.547 8 D N 1.100 121.543 120.400 0.071 0.000 2.369 8 D HA 0.191 4.832 4.640 0.003 0.000 0.211 8 D C 0.198 176.519 176.300 0.036 0.000 1.077 8 D CA -0.037 53.993 54.000 0.052 0.000 0.842 8 D CB 0.002 40.816 40.800 0.023 0.000 0.947 8 D HN 0.063 nan 8.370 nan 0.000 0.509 9 L N 1.520 122.769 121.223 0.043 0.000 2.313 9 L HA 0.164 4.506 4.340 0.003 0.000 0.282 9 L C -0.531 176.364 176.870 0.042 0.000 1.092 9 L CA -0.203 54.653 54.840 0.026 0.000 0.831 9 L CB 1.103 43.174 42.059 0.020 0.000 1.159 9 L HN -0.280 nan 8.230 nan 0.000 0.442 10 V N 6.685 126.612 119.914 0.022 0.000 2.288 10 V HA 0.244 4.366 4.120 0.003 0.000 0.266 10 V C 0.044 176.151 176.094 0.022 0.000 1.048 10 V CA -0.704 61.614 62.300 0.030 0.000 0.842 10 V CB 0.999 32.829 31.823 0.011 0.000 1.064 10 V HN 0.497 nan 8.190 nan 0.000 0.472 11 V N 4.664 124.601 119.914 0.038 0.000 2.488 11 V HA 0.628 4.750 4.120 0.003 0.000 0.277 11 V C 1.306 177.420 176.094 0.034 0.000 1.046 11 V CA 1.108 63.426 62.300 0.029 0.000 0.986 11 V CB 0.517 32.360 31.823 0.035 0.000 0.989 11 V HN 1.133 nan 8.190 nan 0.000 0.475 12 G N 3.931 112.746 108.800 0.024 0.000 2.192 12 G HA2 -0.161 3.801 3.960 0.003 0.000 0.193 12 G HA3 -0.161 3.801 3.960 0.003 0.000 0.193 12 G C 0.017 174.930 174.900 0.023 0.000 0.999 12 G CA 0.137 45.255 45.100 0.029 0.000 0.659 12 G HN 0.751 nan 8.290 nan 0.000 0.503 13 E N 0.103 120.310 120.200 0.012 0.000 2.212 13 E HA 0.549 4.901 4.350 0.003 0.000 0.268 13 E C 1.062 177.656 176.600 -0.010 0.000 0.902 13 E CA 0.212 56.617 56.400 0.008 0.000 0.779 13 E CB 1.337 31.040 29.700 0.004 0.000 1.172 13 E HN 1.553 nan 8.360 nan 0.000 0.409 14 G N 2.416 111.223 108.800 0.012 0.000 2.564 14 G HA2 -0.262 3.700 3.960 0.003 0.000 0.273 14 G HA3 -0.262 3.700 3.960 0.003 0.000 0.273 14 G C 0.095 174.956 174.900 -0.064 0.000 1.242 14 G CA -0.186 44.901 45.100 -0.023 0.000 0.951 14 G HN 1.012 nan 8.290 nan 0.000 0.564 15 A N 1.321 123.988 122.820 -0.254 0.000 2.407 15 A HA 0.657 4.979 4.320 0.003 0.000 0.248 15 A C -1.498 176.039 177.584 -0.079 0.000 1.082 15 A CA -0.034 51.915 52.037 -0.146 0.000 0.785 15 A CB -0.106 18.753 19.000 -0.236 0.000 1.020 15 A HN 0.655 nan 8.150 nan 0.000 0.489 16 P HA 0.083 nan 4.420 nan 0.000 0.267 16 P C -0.525 176.755 177.300 -0.033 0.000 1.200 16 P CA 0.111 63.200 63.100 -0.018 0.000 0.772 16 P CB 0.366 32.069 31.700 0.006 0.000 0.855 17 K N 2.603 122.983 120.400 -0.034 0.000 2.144 17 K HA 0.389 4.711 4.320 0.003 0.000 0.270 17 K C 0.252 176.820 176.600 -0.053 0.000 1.005 17 K CA -0.386 55.877 56.287 -0.041 0.000 0.932 17 K CB 0.601 33.079 32.500 -0.035 0.000 1.021 17 K HN 0.429 nan 8.250 nan 0.000 0.462 18 I N 3.833 124.383 120.570 -0.032 0.000 2.315 18 I HA 0.291 4.463 4.170 0.003 0.000 0.291 18 I C 0.196 176.287 176.117 -0.043 0.000 1.006 18 I CA -0.555 60.726 61.300 -0.032 0.000 1.265 18 I CB 0.648 38.666 38.000 0.030 0.000 1.387 18 I HN 0.258 nan 8.210 nan 0.000 0.475 19 I N 6.780 127.208 120.570 -0.238 0.000 2.412 19 I HA 0.462 4.634 4.170 0.003 0.000 0.296 19 I C -0.506 175.471 176.117 -0.234 0.000 0.987 19 I CA -0.858 60.236 61.300 -0.344 0.000 1.180 19 I CB 1.904 39.333 38.000 -0.953 0.000 1.340 19 I HN 0.186 nan 8.210 nan 0.000 0.455 20 V N 4.135 123.954 119.914 -0.157 0.000 2.604 20 V HA 0.366 4.488 4.120 0.003 0.000 0.305 20 V C -0.114 175.997 176.094 0.029 0.000 1.043 20 V CA -0.582 61.631 62.300 -0.145 0.000 0.888 20 V CB 1.997 33.506 31.823 -0.523 0.000 0.995 20 V HN 0.757 nan 8.190 nan 0.000 0.429 21 S N 4.456 120.251 115.700 0.158 0.000 2.480 21 S HA 0.634 5.106 4.470 0.003 0.000 0.286 21 S C -0.465 174.268 174.600 0.222 0.000 1.180 21 S CA -0.378 57.937 58.200 0.191 0.000 1.075 21 S CB 1.218 64.511 63.200 0.155 0.000 0.996 21 S HN 0.642 nan 8.310 nan 0.000 0.487 22 L N 4.071 125.380 121.223 0.143 0.000 2.272 22 L HA 0.504 4.846 4.340 0.003 0.000 0.289 22 L C -0.154 176.749 176.870 0.054 0.000 1.032 22 L CA -0.338 54.498 54.840 -0.007 0.000 0.810 22 L CB 0.631 42.575 42.059 -0.190 0.000 1.205 22 L HN 0.768 nan 8.230 nan 0.000 0.422 23 M N 4.679 124.252 119.600 -0.047 0.000 2.596 23 M HA 0.284 4.766 4.480 0.003 0.000 0.364 23 M C 0.710 177.024 176.300 0.024 0.000 1.158 23 M CA -0.298 54.905 55.300 -0.161 0.000 0.940 23 M CB 0.875 33.129 32.600 -0.577 0.000 1.388 23 M HN 0.696 nan 8.290 nan 0.000 0.522 24 G N 1.199 110.063 108.800 0.107 0.000 2.432 24 G HA2 0.014 3.976 3.960 0.003 0.000 0.239 24 G HA3 0.014 3.976 3.960 0.003 0.000 0.239 24 G C 0.624 175.703 174.900 0.297 0.000 1.291 24 G CA -0.120 45.074 45.100 0.156 0.000 0.863 24 G HN 0.465 nan 8.290 nan 0.000 0.560 25 K N 0.287 120.810 120.400 0.205 0.000 2.137 25 K HA 0.008 4.330 4.320 0.003 0.000 0.202 25 K C 1.333 177.985 176.600 0.088 0.000 1.052 25 K CA 1.384 57.766 56.287 0.158 0.000 0.961 25 K CB 0.034 32.574 32.500 0.068 0.000 0.741 25 K HN 0.613 nan 8.250 nan 0.000 0.452 26 T N -2.408 112.221 114.554 0.125 0.000 2.940 26 T HA 0.224 4.575 4.350 0.003 0.000 0.288 26 T C 0.945 175.802 174.700 0.262 0.000 1.045 26 T CA -0.837 61.319 62.100 0.093 0.000 1.018 26 T CB 1.187 70.076 68.868 0.036 0.000 1.151 26 T HN 0.029 nan 8.240 nan 0.000 0.529 27 I N 1.025 121.754 120.570 0.265 0.000 2.286 27 I HA -0.073 4.098 4.170 0.003 0.000 0.248 27 I C 2.337 178.505 176.117 0.085 0.000 1.115 27 I CA 1.911 63.341 61.300 0.217 0.000 1.392 27 I CB -0.836 37.267 38.000 0.171 0.000 1.065 27 I HN 0.900 nan 8.210 nan 0.000 0.418 28 T N 0.511 115.104 114.554 0.066 0.000 2.746 28 T HA -0.157 4.194 4.350 0.003 0.000 0.267 28 T C 1.567 176.278 174.700 0.019 0.000 1.039 28 T CA 1.746 63.864 62.100 0.030 0.000 1.142 28 T CB -0.361 68.522 68.868 0.026 0.000 0.866 28 T HN 0.387 nan 8.240 nan 0.000 0.444 29 D N 0.769 121.192 120.400 0.039 0.000 2.117 29 D HA -0.041 4.601 4.640 0.003 0.000 0.198 29 D C 2.303 178.593 176.300 -0.016 0.000 0.982 29 D CA 0.625 54.640 54.000 0.024 0.000 0.828 29 D CB -0.553 40.281 40.800 0.056 0.000 0.967 29 D HN 0.195 nan 8.370 nan 0.000 0.464 30 V N 1.210 121.123 119.914 -0.003 0.000 2.343 30 V HA -0.250 3.872 4.120 0.003 0.000 0.247 30 V C 2.318 178.307 176.094 -0.175 0.000 1.051 30 V CA 1.655 63.884 62.300 -0.119 0.000 1.036 30 V CB -0.342 31.380 31.823 -0.170 0.000 0.654 30 V HN 0.175 nan 8.190 nan 0.000 0.451 31 K N 0.695 121.028 120.400 -0.112 0.000 2.057 31 K HA -0.133 4.189 4.320 0.003 0.000 0.206 31 K C 2.420 178.968 176.600 -0.087 0.000 1.050 31 K CA 1.669 57.893 56.287 -0.104 0.000 0.935 31 K CB -0.352 32.111 32.500 -0.062 0.000 0.715 31 K HN 0.634 nan 8.250 nan 0.000 0.439 32 S N 1.179 116.841 115.700 -0.063 0.000 2.383 32 S HA -0.146 4.326 4.470 0.003 0.000 0.227 32 S C 1.846 176.407 174.600 -0.064 0.000 1.026 32 S CA 0.987 59.163 58.200 -0.041 0.000 0.981 32 S CB -0.205 62.986 63.200 -0.015 0.000 0.818 32 S HN 0.271 nan 8.310 nan 0.000 0.472 33 E N 1.943 122.060 120.200 -0.137 0.000 2.051 33 E HA -0.013 4.338 4.350 0.003 0.000 0.192 33 E C 2.508 178.857 176.600 -0.418 0.000 0.991 33 E CA 1.033 57.267 56.400 -0.277 0.000 0.799 33 E CB -0.501 28.946 29.700 -0.422 0.000 0.748 33 E HN 0.683 nan 8.360 nan 0.000 0.449 34 A N 1.287 123.888 122.820 -0.364 0.000 1.883 34 A HA -0.210 4.111 4.320 0.003 0.000 0.217 34 A C 2.196 179.753 177.584 -0.045 0.000 1.186 34 A CA 1.322 53.211 52.037 -0.246 0.000 0.624 34 A CB -0.655 18.228 19.000 -0.195 0.000 0.822 34 A HN 0.232 nan 8.150 nan 0.000 0.444 35 L N -0.349 120.855 121.223 -0.031 0.000 2.046 35 L HA -0.070 4.272 4.340 0.003 0.000 0.208 35 L C 2.709 179.629 176.870 0.083 0.000 1.077 35 L CA 2.220 57.075 54.840 0.026 0.000 0.747 35 L CB -0.791 41.273 42.059 0.008 0.000 0.896 35 L HN 0.355 nan 8.230 nan 0.000 0.432 36 A N -1.628 121.254 122.820 0.103 0.000 1.933 36 A HA -0.228 4.094 4.320 0.003 0.000 0.218 36 A C 2.083 179.834 177.584 0.278 0.000 1.175 36 A CA 1.672 53.811 52.037 0.170 0.000 0.628 36 A CB -0.971 18.139 19.000 0.184 0.000 0.814 36 A HN 0.532 nan 8.150 nan 0.000 0.444 37 Y N -0.425 119.898 120.300 0.038 0.000 2.373 37 Y HA -0.046 4.506 4.550 0.004 0.000 0.293 37 Y C 2.353 178.394 175.900 0.235 0.000 1.129 37 Y CA 0.849 58.996 58.100 0.078 0.000 1.226 37 Y CB -0.574 37.867 38.460 -0.032 0.000 1.000 37 Y HN 0.352 nan 8.280 nan 0.000 0.549 38 R N 0.541 121.235 120.500 0.323 0.000 2.159 38 R HA -0.150 4.192 4.340 0.003 0.000 0.237 38 R C 1.496 177.891 176.300 0.157 0.000 1.131 38 R CA 1.381 57.619 56.100 0.231 0.000 0.982 38 R CB 0.092 30.469 30.300 0.129 0.000 0.868 38 R HN 0.189 nan 8.270 nan 0.000 0.453 39 E N -0.014 120.273 120.200 0.144 0.000 2.435 39 E HA 0.048 4.400 4.350 0.003 0.000 0.195 39 E C 0.220 176.873 176.600 0.089 0.000 1.029 39 E CA 0.513 56.967 56.400 0.089 0.000 0.865 39 E CB 0.252 29.994 29.700 0.071 0.000 0.833 39 E HN 0.351 nan 8.360 nan 0.000 0.510 40 A N 1.531 124.444 122.820 0.155 0.000 2.304 40 A HA 0.165 4.487 4.320 0.003 0.000 0.271 40 A C -0.180 177.500 177.584 0.160 0.000 1.091 40 A CA -0.423 51.709 52.037 0.158 0.000 0.812 40 A CB 0.464 19.558 19.000 0.157 0.000 1.056 40 A HN -0.114 nan 8.150 nan 0.000 0.489 41 D N 1.169 121.629 120.400 0.101 0.000 2.524 41 D HA 0.473 5.115 4.640 0.003 0.000 0.222 41 D C -0.648 175.694 176.300 0.069 0.000 1.142 41 D CA -0.029 53.979 54.000 0.012 0.000 0.973 41 D CB -0.558 40.240 40.800 -0.004 0.000 1.025 41 D HN 0.333 nan 8.370 nan 0.000 0.519 42 F N -0.215 119.713 119.950 -0.037 0.000 2.654 42 F HA 0.601 5.129 4.527 0.002 0.000 0.334 42 F C 0.399 176.180 175.800 -0.032 0.000 1.078 42 F CA -0.865 57.109 58.000 -0.044 0.000 0.986 42 F CB 1.175 40.145 39.000 -0.050 0.000 1.362 42 F HN -0.169 nan 8.300 nan 0.000 0.498 43 D N 0.348 120.794 120.400 0.076 0.000 2.514 43 D HA 0.293 4.935 4.640 0.003 0.000 0.249 43 D C 0.147 176.507 176.300 0.100 0.000 1.036 43 D CA 1.001 54.987 54.000 -0.023 0.000 0.911 43 D CB 1.330 42.122 40.800 -0.013 0.000 1.145 43 D HN 0.336 nan 8.370 nan 0.000 0.495 44 I N 1.445 122.178 120.570 0.272 0.000 2.582 44 I HA 0.269 4.441 4.170 0.003 0.000 0.292 44 I C -0.908 175.391 176.117 0.303 0.000 1.066 44 I CA -0.799 60.637 61.300 0.226 0.000 1.053 44 I CB 3.306 41.345 38.000 0.064 0.000 1.241 44 I HN -0.209 nan 8.210 nan 0.000 0.421 45 L N 6.105 127.503 121.223 0.292 0.000 2.262 45 L HA 0.439 4.780 4.340 0.003 0.000 0.288 45 L C -0.089 176.873 176.870 0.154 0.000 1.035 45 L CA -0.234 54.708 54.840 0.170 0.000 0.820 45 L CB 0.982 43.174 42.059 0.222 0.000 1.204 45 L HN 0.655 nan 8.230 nan 0.000 0.424 46 E N 5.070 125.355 120.200 0.142 0.000 2.167 46 E HA 0.057 4.408 4.350 0.003 0.000 0.284 46 E C -1.585 175.155 176.600 0.232 0.000 1.016 46 E CA -0.769 55.752 56.400 0.201 0.000 0.817 46 E CB 0.763 30.626 29.700 0.270 0.000 1.080 46 E HN 0.595 nan 8.360 nan 0.000 0.397 47 W N 6.786 128.089 121.300 0.004 0.000 2.308 47 W HA 0.252 4.913 4.660 0.002 0.000 0.311 47 W C -0.659 175.788 176.519 -0.119 0.000 1.088 47 W CA -1.298 56.005 57.345 -0.070 0.000 1.309 47 W CB 0.674 30.085 29.460 -0.081 0.000 1.229 47 W HN 0.439 nan 8.180 nan 0.000 0.427 48 R N 5.893 126.365 120.500 -0.045 0.000 2.429 48 R HA 0.077 4.419 4.340 0.003 0.000 0.302 48 R C 0.829 176.854 176.300 -0.459 0.000 1.268 48 R CA -0.050 55.921 56.100 -0.215 0.000 1.090 48 R CB -0.000 30.268 30.300 -0.053 0.000 1.102 48 R HN 0.536 nan 8.270 nan 0.000 0.522 49 V N 1.710 121.085 119.914 -0.898 0.000 2.759 49 V HA -0.213 3.909 4.120 0.003 0.000 0.256 49 V C 1.926 177.823 176.094 -0.327 0.000 1.080 49 V CA 1.894 63.592 62.300 -1.004 0.000 1.101 49 V CB -0.444 30.582 31.823 -1.329 0.000 0.698 49 V HN 0.621 nan 8.190 nan 0.000 0.477 50 D N -0.660 119.458 120.400 -0.470 0.000 2.310 50 D HA -0.235 4.407 4.640 0.003 0.000 0.212 50 D C 1.610 177.758 176.300 -0.252 0.000 0.965 50 D CA 1.087 54.717 54.000 -0.616 0.000 0.879 50 D CB -0.472 39.634 40.800 -1.157 0.000 0.921 50 D HN 0.559 nan 8.370 nan 0.000 0.510 51 H N -1.005 117.972 119.070 -0.156 0.000 2.551 51 H HA 0.058 4.615 4.556 0.003 0.000 0.266 51 H C -0.182 175.215 175.328 0.116 0.000 0.977 51 H CA -0.097 55.937 56.048 -0.024 0.000 1.163 51 H CB 0.104 29.870 29.762 0.008 0.000 1.381 51 H HN 0.105 nan 8.280 nan 0.000 0.581 52 F N 1.378 121.377 119.950 0.081 0.000 2.421 52 F HA 0.342 4.870 4.527 0.003 0.000 0.358 52 F C 1.193 177.054 175.800 0.101 0.000 1.115 52 F CA -0.722 57.364 58.000 0.144 0.000 1.160 52 F CB 0.791 39.919 39.000 0.212 0.000 1.123 52 F HN -0.048 nan 8.300 nan 0.000 0.508 53 A N 4.433 127.063 122.820 -0.317 0.000 1.908 53 A HA -0.222 4.100 4.320 0.003 0.000 0.218 53 A C 1.528 178.942 177.584 -0.284 0.000 1.181 53 A CA 1.685 53.565 52.037 -0.262 0.000 0.627 53 A CB -0.500 18.359 19.000 -0.236 0.000 0.818 53 A HN 0.726 nan 8.150 nan 0.000 0.445 54 N N -0.010 118.334 118.700 -0.594 0.000 2.389 54 N HA 0.107 4.849 4.740 0.003 0.000 0.237 54 N C 0.901 176.473 175.510 0.104 0.000 1.148 54 N CA 0.282 53.182 53.050 -0.251 0.000 0.854 54 N CB 0.515 38.852 38.487 -0.251 0.000 1.115 54 N HN 0.235 nan 8.380 nan 0.000 0.492 55 V N 0.609 120.643 119.914 0.200 0.000 2.594 55 V HA -0.171 3.951 4.120 0.003 0.000 0.253 55 V C 1.902 178.098 176.094 0.170 0.000 1.069 55 V CA 2.258 64.746 62.300 0.314 0.000 1.082 55 V CB -0.607 31.402 31.823 0.309 0.000 0.680 55 V HN 0.476 nan 8.190 nan 0.000 0.469 56 T N -3.200 111.414 114.554 0.100 0.000 3.148 56 T HA 0.055 4.407 4.350 0.003 0.000 0.253 56 T C 0.761 175.497 174.700 0.060 0.000 1.134 56 T CA 0.606 62.738 62.100 0.053 0.000 1.051 56 T CB -0.474 68.409 68.868 0.025 0.000 0.959 56 T HN 0.454 nan 8.240 nan 0.000 0.525 57 T N 2.126 116.737 114.554 0.095 0.000 2.801 57 T HA 0.662 5.014 4.350 0.003 0.000 0.306 57 T C 1.519 176.298 174.700 0.130 0.000 1.020 57 T CA -0.197 61.959 62.100 0.094 0.000 0.948 57 T CB 1.225 70.146 68.868 0.089 0.000 0.962 57 T HN 0.278 nan 8.240 nan 0.000 0.465 58 A N 2.835 125.710 122.820 0.091 0.000 1.892 58 A HA -0.166 4.156 4.320 0.003 0.000 0.218 58 A C 2.286 179.936 177.584 0.109 0.000 1.188 58 A CA 1.524 53.614 52.037 0.089 0.000 0.631 58 A CB -0.378 18.649 19.000 0.045 0.000 0.822 58 A HN 0.750 nan 8.150 nan 0.000 0.447 59 E N 0.286 120.544 120.200 0.096 0.000 2.085 59 E HA -0.148 4.203 4.350 0.003 0.000 0.194 59 E C 2.180 178.863 176.600 0.139 0.000 0.994 59 E CA 1.563 58.020 56.400 0.094 0.000 0.801 59 E CB -0.218 29.525 29.700 0.072 0.000 0.743 59 E HN 0.550 nan 8.360 nan 0.000 0.453 60 S N 0.048 115.865 115.700 0.195 0.000 2.368 60 S HA -0.105 4.367 4.470 0.003 0.000 0.224 60 S C 2.155 176.991 174.600 0.394 0.000 1.029 60 S CA 1.087 59.473 58.200 0.310 0.000 0.988 60 S CB -0.170 63.245 63.200 0.358 0.000 0.838 60 S HN 0.131 nan 8.310 nan 0.000 0.462 61 V N 2.309 122.450 119.914 0.378 0.000 2.343 61 V HA -0.144 3.977 4.120 0.003 0.000 0.247 61 V C 2.178 178.437 176.094 0.275 0.000 1.051 61 V CA 1.470 63.994 62.300 0.373 0.000 1.036 61 V CB -0.747 31.283 31.823 0.346 0.000 0.654 61 V HN 0.424 nan 8.190 nan 0.000 0.451 62 L N -0.157 121.171 121.223 0.175 0.000 2.083 62 L HA -0.216 4.125 4.340 0.003 0.000 0.209 62 L C 2.599 179.500 176.870 0.053 0.000 1.083 62 L CA 2.037 56.935 54.840 0.098 0.000 0.752 62 L CB -0.592 41.504 42.059 0.063 0.000 0.899 62 L HN 0.450 nan 8.230 nan 0.000 0.433 63 E N 0.455 120.695 120.200 0.066 0.000 2.077 63 E HA -0.242 4.110 4.350 0.003 0.000 0.193 63 E C 2.214 178.784 176.600 -0.050 0.000 0.989 63 E CA 1.264 57.683 56.400 0.030 0.000 0.800 63 E CB 0.020 29.767 29.700 0.078 0.000 0.746 63 E HN 0.451 nan 8.360 nan 0.000 0.452 64 A N 1.087 123.842 122.820 -0.108 0.000 1.898 64 A HA -0.023 4.298 4.320 0.003 0.000 0.216 64 A C 2.386 179.609 177.584 -0.602 0.000 1.181 64 A CA 1.584 53.375 52.037 -0.409 0.000 0.620 64 A CB -0.708 17.849 19.000 -0.739 0.000 0.819 64 A HN 0.412 nan 8.150 nan 0.000 0.442 65 A N -0.321 122.257 122.820 -0.403 0.000 1.902 65 A HA 0.092 4.413 4.320 0.003 0.000 0.217 65 A C 2.410 179.892 177.584 -0.171 0.000 1.181 65 A CA 1.987 53.875 52.037 -0.248 0.000 0.623 65 A CB -1.407 17.651 19.000 0.096 0.000 0.818 65 A HN 0.720 nan 8.150 nan 0.000 0.443 66 G N -0.578 108.155 108.800 -0.111 0.000 2.418 66 G HA2 0.001 3.962 3.960 0.003 0.000 0.217 66 G HA3 0.001 3.962 3.960 0.003 0.000 0.217 66 G C 1.748 176.587 174.900 -0.101 0.000 1.158 66 G CA 1.475 46.529 45.100 -0.076 0.000 0.771 66 G HN 0.813 nan 8.290 nan 0.000 0.545 67 A N 0.729 123.463 122.820 -0.143 0.000 1.902 67 A HA 0.037 4.359 4.320 0.003 0.000 0.217 67 A C 2.406 179.890 177.584 -0.166 0.000 1.181 67 A CA 1.320 53.272 52.037 -0.141 0.000 0.623 67 A CB -0.341 18.566 19.000 -0.155 0.000 0.818 67 A HN 0.389 nan 8.150 nan 0.000 0.443 68 I N -1.147 119.272 120.570 -0.250 0.000 2.252 68 I HA -0.220 3.952 4.170 0.003 0.000 0.245 68 I C 2.670 178.719 176.117 -0.113 0.000 1.102 68 I CA 0.941 62.104 61.300 -0.229 0.000 1.385 68 I CB -0.321 37.472 38.000 -0.345 0.000 1.064 68 I HN 0.187 nan 8.210 nan 0.000 0.414 69 R N 1.030 121.476 120.500 -0.090 0.000 2.096 69 R HA -0.151 4.191 4.340 0.003 0.000 0.235 69 R C 1.983 178.266 176.300 -0.027 0.000 1.127 69 R CA 1.272 57.351 56.100 -0.036 0.000 0.968 69 R CB -0.607 29.679 30.300 -0.024 0.000 0.861 69 R HN 0.524 nan 8.270 nan 0.000 0.440 70 E N -0.106 120.070 120.200 -0.040 0.000 2.150 70 E HA -0.075 4.276 4.350 0.003 0.000 0.193 70 E C 1.949 178.536 176.600 -0.022 0.000 0.985 70 E CA 0.809 57.192 56.400 -0.028 0.000 0.814 70 E CB 0.013 29.693 29.700 -0.033 0.000 0.752 70 E HN 0.309 nan 8.360 nan 0.000 0.466 71 I N 0.464 121.016 120.570 -0.030 0.000 2.429 71 I HA -0.066 4.106 4.170 0.003 0.000 0.247 71 I C 0.665 176.789 176.117 0.013 0.000 1.099 71 I CA 0.346 61.638 61.300 -0.015 0.000 1.422 71 I CB 0.445 38.424 38.000 -0.034 0.000 1.112 71 I HN -0.006 nan 8.210 nan 0.000 0.430 72 I N 2.139 122.722 120.570 0.021 0.000 2.361 72 I HA 0.076 4.248 4.170 0.003 0.000 0.282 72 I C 1.339 177.479 176.117 0.038 0.000 1.075 72 I CA 0.203 61.541 61.300 0.063 0.000 1.205 72 I CB 0.232 38.314 38.000 0.136 0.000 1.406 72 I HN 0.204 nan 8.210 nan 0.000 0.481 73 T N -0.468 114.098 114.554 0.020 0.000 3.057 73 T HA 0.006 4.357 4.350 0.003 0.000 0.254 73 T C 0.698 175.403 174.700 0.008 0.000 1.094 73 T CA 0.274 62.381 62.100 0.011 0.000 1.088 73 T CB -0.008 68.862 68.868 0.004 0.000 0.934 73 T HN 0.460 nan 8.240 nan 0.000 0.497 74 D N 0.065 120.463 120.400 -0.003 0.000 2.571 74 D HA 0.224 4.865 4.640 0.003 0.000 0.239 74 D C -0.086 176.196 176.300 -0.030 0.000 1.267 74 D CA -0.510 53.480 54.000 -0.018 0.000 0.823 74 D CB 0.238 41.017 40.800 -0.036 0.000 1.056 74 D HN 0.124 nan 8.370 nan 0.000 0.494 75 K N 1.060 121.459 120.400 -0.001 0.000 2.427 75 K HA 0.456 4.778 4.320 0.003 0.000 0.252 75 K C -2.951 173.690 176.600 0.070 0.000 0.931 75 K CA -1.977 54.317 56.287 0.012 0.000 0.793 75 K CB 2.099 34.617 32.500 0.030 0.000 1.211 75 K HN -0.111 nan 8.250 nan 0.000 0.426 76 P HA 0.057 nan 4.420 nan 0.000 0.266 76 P C -0.602 176.770 177.300 0.120 0.000 1.195 76 P CA -0.506 62.644 63.100 0.083 0.000 0.768 76 P CB 0.408 32.149 31.700 0.069 0.000 0.838 77 L N 4.680 125.974 121.223 0.117 0.000 2.287 77 L HA 0.493 4.835 4.340 0.003 0.000 0.287 77 L C -1.251 175.723 176.870 0.172 0.000 1.022 77 L CA -0.810 54.122 54.840 0.152 0.000 0.814 77 L CB 0.768 42.912 42.059 0.141 0.000 1.217 77 L HN 0.133 nan 8.230 nan 0.000 0.420 78 L N 5.868 127.209 121.223 0.197 0.000 2.272 78 L HA 0.511 4.853 4.340 0.003 0.000 0.289 78 L C -1.338 175.703 176.870 0.285 0.000 1.032 78 L CA -0.051 54.913 54.840 0.207 0.000 0.810 78 L CB 1.019 43.178 42.059 0.166 0.000 1.205 78 L HN 0.590 nan 8.230 nan 0.000 0.422 79 F N 4.512 124.536 119.950 0.123 0.000 2.371 79 F HA 0.578 5.107 4.527 0.003 0.000 0.363 79 F C -0.326 175.502 175.800 0.048 0.000 1.122 79 F CA 0.033 58.092 58.000 0.098 0.000 1.129 79 F CB 0.908 39.953 39.000 0.075 0.000 1.173 79 F HN 0.543 nan 8.300 nan 0.000 0.489 80 T N 7.715 122.096 114.554 -0.287 0.000 2.930 80 T HA 0.229 4.580 4.350 0.003 0.000 0.313 80 T C -1.176 173.340 174.700 -0.306 0.000 1.019 80 T CA -0.284 61.722 62.100 -0.156 0.000 1.004 80 T CB 0.241 69.102 68.868 -0.013 0.000 0.987 80 T HN 0.432 nan 8.240 nan 0.000 0.456 81 F N 4.297 124.084 119.950 -0.271 0.000 2.350 81 F HA 0.602 5.131 4.527 0.003 0.000 0.365 81 F C 0.421 176.243 175.800 0.035 0.000 1.122 81 F CA -1.140 56.768 58.000 -0.153 0.000 1.139 81 F CB 0.446 39.432 39.000 -0.023 0.000 1.220 81 F HN 0.302 nan 8.300 nan 0.000 0.499 82 R N 4.334 124.599 120.500 -0.392 0.000 2.267 82 R HA 0.261 4.603 4.340 0.003 0.000 0.319 82 R C -0.208 175.875 176.300 -0.362 0.000 1.067 82 R CA -0.137 55.804 56.100 -0.265 0.000 0.936 82 R CB 0.362 30.487 30.300 -0.291 0.000 1.006 82 R HN 0.699 nan 8.270 nan 0.000 0.452 83 S N 3.340 118.983 115.700 -0.095 0.000 2.584 83 S HA 0.225 4.697 4.470 0.003 0.000 0.270 83 S C 1.348 175.884 174.600 -0.107 0.000 1.346 83 S CA -0.206 57.986 58.200 -0.014 0.000 1.018 83 S CB 1.450 64.582 63.200 -0.113 0.000 0.899 83 S HN 0.712 nan 8.310 nan 0.000 0.542 84 A N 2.261 125.052 122.820 -0.047 0.000 1.908 84 A HA -0.128 4.194 4.320 0.003 0.000 0.218 84 A C 2.162 179.691 177.584 -0.091 0.000 1.181 84 A CA 1.879 53.862 52.037 -0.090 0.000 0.627 84 A CB -1.041 17.931 19.000 -0.047 0.000 0.818 84 A HN 0.998 nan 8.150 nan 0.000 0.445 85 K N 0.051 120.414 120.400 -0.062 0.000 2.089 85 K HA -0.199 4.123 4.320 0.003 0.000 0.210 85 K C 0.831 177.414 176.600 -0.027 0.000 1.048 85 K CA 1.895 58.156 56.287 -0.043 0.000 0.926 85 K CB -0.161 32.320 32.500 -0.032 0.000 0.714 85 K HN 0.616 nan 8.250 nan 0.000 0.448 86 E N -0.944 119.233 120.200 -0.039 0.000 2.411 86 E HA 0.115 4.467 4.350 0.003 0.000 0.204 86 E C 0.145 176.689 176.600 -0.093 0.000 1.059 86 E CA 0.293 56.693 56.400 0.001 0.000 1.112 86 E CB 0.789 30.505 29.700 0.027 0.000 1.168 86 E HN 0.611 nan 8.360 nan 0.000 0.445 87 G N 1.026 109.711 108.800 -0.193 0.000 2.141 87 G HA2 -0.231 3.731 3.960 0.003 0.000 0.231 87 G HA3 -0.231 3.731 3.960 0.003 0.000 0.231 87 G C 0.534 175.213 174.900 -0.369 0.000 0.984 87 G CA -0.327 44.536 45.100 -0.395 0.000 0.660 87 G HN 0.493 nan 8.290 nan 0.000 0.525 88 G N -0.665 107.951 108.800 -0.306 0.000 2.572 88 G HA2 0.498 4.460 3.960 0.003 0.000 0.261 88 G HA3 0.498 4.460 3.960 0.003 0.000 0.261 88 G C 0.750 175.435 174.900 -0.358 0.000 1.197 88 G CA 0.081 44.960 45.100 -0.369 0.000 0.870 88 G HN 0.130 nan 8.290 nan 0.000 0.548 89 E N -0.129 119.803 120.200 -0.447 0.000 2.427 89 E HA -0.003 4.349 4.350 0.003 0.000 0.196 89 E C 0.866 177.314 176.600 -0.255 0.000 1.028 89 E CA 0.855 57.014 56.400 -0.401 0.000 0.864 89 E CB 0.301 29.632 29.700 -0.614 0.000 0.813 89 E HN 0.575 nan 8.360 nan 0.000 0.514 90 Q N -1.175 118.497 119.800 -0.213 0.000 2.553 90 Q HA 0.680 5.022 4.340 0.003 0.000 0.293 90 Q C -1.307 174.751 176.000 0.096 0.000 1.038 90 Q CA -0.770 55.017 55.803 -0.026 0.000 0.777 90 Q CB 2.446 31.240 28.738 0.093 0.000 1.487 90 Q HN 0.016 nan 8.270 nan 0.000 0.426 91 A N 1.190 124.088 122.820 0.129 0.000 2.365 91 A HA 0.885 5.207 4.320 0.003 0.000 0.318 91 A C -1.325 176.330 177.584 0.118 0.000 1.091 91 A CA -0.470 51.646 52.037 0.132 0.000 0.763 91 A CB 0.892 19.913 19.000 0.036 0.000 1.248 91 A HN 0.560 nan 8.150 nan 0.000 0.442 92 L N 1.012 122.272 121.223 0.062 0.000 2.409 92 L HA 0.528 4.870 4.340 0.003 0.000 0.262 92 L C 0.702 177.551 176.870 -0.034 0.000 0.992 92 L CA -0.906 53.906 54.840 -0.045 0.000 0.817 92 L CB 2.662 44.581 42.059 -0.234 0.000 1.350 92 L HN 0.943 nan 8.230 nan 0.000 0.411 93 T N -2.946 111.590 114.554 -0.030 0.000 2.802 93 T HA 0.044 4.396 4.350 0.003 0.000 0.305 93 T C 1.096 175.795 174.700 -0.001 0.000 1.053 93 T CA -0.146 61.943 62.100 -0.018 0.000 1.058 93 T CB 0.857 69.716 68.868 -0.015 0.000 0.988 93 T HN 0.660 nan 8.240 nan 0.000 0.539 94 T N 1.708 116.267 114.554 0.008 0.000 2.684 94 T HA -0.028 4.324 4.350 0.003 0.000 0.267 94 T C 2.316 177.063 174.700 0.078 0.000 1.036 94 T CA 1.660 63.791 62.100 0.052 0.000 1.148 94 T CB -1.082 67.808 68.868 0.038 0.000 0.863 94 T HN 0.861 nan 8.240 nan 0.000 0.436 95 G N 0.826 109.642 108.800 0.026 0.000 2.440 95 G HA2 -0.242 3.719 3.960 0.003 0.000 0.218 95 G HA3 -0.242 3.719 3.960 0.003 0.000 0.218 95 G C 1.520 176.410 174.900 -0.017 0.000 1.154 95 G CA 0.713 45.813 45.100 0.001 0.000 0.767 95 G HN 0.488 nan 8.290 nan 0.000 0.552 96 Q N -1.098 118.690 119.800 -0.020 0.000 2.079 96 Q HA -0.113 4.228 4.340 0.003 0.000 0.200 96 Q C 2.233 178.187 176.000 -0.077 0.000 0.974 96 Q CA 1.358 57.127 55.803 -0.056 0.000 0.840 96 Q CB -0.303 28.392 28.738 -0.071 0.000 0.898 96 Q HN 0.654 nan 8.270 nan 0.000 0.430 97 Y N 0.955 121.139 120.300 -0.193 0.000 2.181 97 Y HA -0.234 4.317 4.550 0.003 0.000 0.288 97 Y C 1.838 177.668 175.900 -0.117 0.000 1.146 97 Y CA 1.196 59.162 58.100 -0.223 0.000 1.164 97 Y CB -0.006 38.355 38.460 -0.165 0.000 0.982 97 Y HN 0.035 nan 8.280 nan 0.000 0.515 98 I N 0.494 121.013 120.570 -0.085 0.000 2.252 98 I HA -0.253 3.919 4.170 0.003 0.000 0.245 98 I C 1.831 177.828 176.117 -0.200 0.000 1.102 98 I CA 1.479 62.676 61.300 -0.172 0.000 1.385 98 I CB -1.312 36.652 38.000 -0.060 0.000 1.064 98 I HN 0.267 nan 8.210 nan 0.000 0.414 99 D N 0.730 121.040 120.400 -0.150 0.000 2.144 99 D HA -0.176 4.465 4.640 0.003 0.000 0.199 99 D C 2.169 178.376 176.300 -0.155 0.000 0.984 99 D CA 0.876 54.785 54.000 -0.151 0.000 0.834 99 D CB -0.279 40.457 40.800 -0.107 0.000 0.955 99 D HN 0.181 nan 8.370 nan 0.000 0.465 100 L N 1.165 122.295 121.223 -0.155 0.000 2.017 100 L HA -0.172 4.169 4.340 0.003 0.000 0.208 100 L C 1.516 178.297 176.870 -0.149 0.000 1.073 100 L CA 1.822 56.595 54.840 -0.112 0.000 0.745 100 L CB -0.709 41.282 42.059 -0.114 0.000 0.894 100 L HN -0.083 nan 8.230 nan 0.000 0.432 101 N N -0.911 117.663 118.700 -0.209 0.000 2.166 101 N HA -0.145 4.597 4.740 0.003 0.000 0.186 101 N C 1.829 177.204 175.510 -0.225 0.000 1.019 101 N CA 1.388 54.304 53.050 -0.224 0.000 0.856 101 N CB -0.127 38.204 38.487 -0.259 0.000 0.993 101 N HN 0.293 nan 8.380 nan 0.000 0.426 102 R N 0.395 120.770 120.500 -0.209 0.000 2.081 102 R HA -0.014 4.327 4.340 0.003 0.000 0.235 102 R C 2.202 178.430 176.300 -0.120 0.000 1.131 102 R CA 1.278 57.269 56.100 -0.181 0.000 0.960 102 R CB -0.309 29.750 30.300 -0.402 0.000 0.856 102 R HN 0.217 nan 8.270 nan 0.000 0.436 103 A N 1.166 123.887 122.820 -0.165 0.000 1.933 103 A HA -0.088 4.234 4.320 0.003 0.000 0.218 103 A C 2.347 179.803 177.584 -0.213 0.000 1.175 103 A CA 1.589 53.541 52.037 -0.142 0.000 0.628 103 A CB -0.547 18.389 19.000 -0.106 0.000 0.814 103 A HN 0.397 nan 8.150 nan 0.000 0.444 104 A N -0.485 122.098 122.820 -0.395 0.000 1.877 104 A HA 0.005 4.326 4.320 0.003 0.000 0.216 104 A C 2.227 179.610 177.584 -0.335 0.000 1.186 104 A CA 1.743 53.425 52.037 -0.593 0.000 0.620 104 A CB -0.972 17.170 19.000 -1.430 0.000 0.822 104 A HN 0.371 nan 8.150 nan 0.000 0.443 105 V N 0.785 120.550 119.914 -0.249 0.000 2.287 105 V HA -0.272 3.850 4.120 0.003 0.000 0.248 105 V C 2.163 178.118 176.094 -0.233 0.000 1.053 105 V CA 2.392 64.585 62.300 -0.179 0.000 1.027 105 V CB -0.837 30.927 31.823 -0.098 0.000 0.646 105 V HN 0.501 nan 8.190 nan 0.000 0.447 106 D N 0.275 120.541 120.400 -0.223 0.000 2.218 106 D HA -0.124 4.518 4.640 0.003 0.000 0.204 106 D C 2.396 178.628 176.300 -0.114 0.000 0.976 106 D CA 1.663 55.536 54.000 -0.213 0.000 0.853 106 D CB -0.218 40.525 40.800 -0.096 0.000 0.939 106 D HN 0.623 nan 8.370 nan 0.000 0.481 107 S N -0.542 115.096 115.700 -0.103 0.000 2.423 107 S HA -0.001 4.470 4.470 0.003 0.000 0.231 107 S C 1.956 176.533 174.600 -0.039 0.000 1.014 107 S CA 1.329 59.492 58.200 -0.061 0.000 0.965 107 S CB -0.268 62.894 63.200 -0.064 0.000 0.785 107 S HN 0.325 nan 8.310 nan 0.000 0.495 108 G N 0.950 109.723 108.800 -0.045 0.000 2.168 108 G HA2 -0.257 3.705 3.960 0.003 0.000 0.263 108 G HA3 -0.257 3.705 3.960 0.003 0.000 0.263 108 G C 0.554 175.451 174.900 -0.005 0.000 0.977 108 G CA 0.646 45.737 45.100 -0.015 0.000 0.659 108 G HN 0.578 nan 8.290 nan 0.000 0.533 109 L N -0.039 121.178 121.223 -0.011 0.000 2.529 109 L HA 0.324 4.665 4.340 0.003 0.000 0.223 109 L C 1.342 178.231 176.870 0.032 0.000 1.113 109 L CA 0.758 55.603 54.840 0.008 0.000 0.861 109 L CB 0.284 42.348 42.059 0.009 0.000 1.012 109 L HN 0.395 nan 8.230 nan 0.000 0.461 110 V N -4.877 115.051 119.914 0.024 0.000 2.628 110 V HA 0.393 4.515 4.120 0.003 0.000 0.306 110 V C -0.236 175.884 176.094 0.043 0.000 1.045 110 V CA -0.663 61.675 62.300 0.063 0.000 0.905 110 V CB 1.935 33.811 31.823 0.088 0.000 0.997 110 V HN 0.005 nan 8.190 nan 0.000 0.436 111 D N 2.957 123.393 120.400 0.060 0.000 2.271 111 D HA 0.273 4.915 4.640 0.003 0.000 0.206 111 D C 0.300 176.597 176.300 -0.003 0.000 0.967 111 D CA 1.210 55.231 54.000 0.035 0.000 0.867 111 D CB 0.149 40.977 40.800 0.046 0.000 0.960 111 D HN 0.638 nan 8.370 nan 0.000 0.509 112 M N 0.350 119.969 119.600 0.032 0.000 2.520 112 M HA 0.428 4.910 4.480 0.003 0.000 0.283 112 M C -1.407 174.947 176.300 0.090 0.000 1.237 112 M CA -0.907 54.402 55.300 0.014 0.000 0.885 112 M CB 3.225 35.835 32.600 0.015 0.000 1.727 112 M HN -0.185 nan 8.290 nan 0.000 0.468 113 I N -2.199 118.418 120.570 0.078 0.000 2.740 113 I HA 0.672 4.844 4.170 0.003 0.000 0.303 113 I C -1.269 174.928 176.117 0.133 0.000 1.044 113 I CA -0.653 60.736 61.300 0.149 0.000 1.064 113 I CB 2.093 40.150 38.000 0.095 0.000 1.249 113 I HN 0.553 nan 8.210 nan 0.000 0.433 114 D N 5.618 126.123 120.400 0.175 0.000 2.280 114 D HA 0.483 5.125 4.640 0.003 0.000 0.236 114 D C -1.299 175.113 176.300 0.188 0.000 1.082 114 D CA -0.223 53.879 54.000 0.170 0.000 0.834 114 D CB 1.608 42.521 40.800 0.188 0.000 1.100 114 D HN 0.574 nan 8.370 nan 0.000 0.486 115 L N 3.126 124.450 121.223 0.169 0.000 2.341 115 L HA 0.357 4.698 4.340 0.003 0.000 0.278 115 L C 0.434 177.437 176.870 0.220 0.000 1.005 115 L CA -0.880 54.090 54.840 0.217 0.000 0.818 115 L CB 2.094 44.227 42.059 0.124 0.000 1.259 115 L HN 0.269 nan 8.230 nan 0.000 0.418 116 E N 1.934 122.310 120.200 0.293 0.000 2.316 116 E HA 0.016 4.368 4.350 0.003 0.000 0.275 116 E C 0.619 177.264 176.600 0.075 0.000 1.029 116 E CA -0.413 56.092 56.400 0.176 0.000 0.871 116 E CB 1.680 31.470 29.700 0.151 0.000 1.022 116 E HN 0.410 nan 8.360 nan 0.000 0.418 117 L N 3.921 125.114 121.223 -0.049 0.000 2.021 117 L HA -0.210 4.131 4.340 0.003 0.000 0.215 117 L C 0.972 177.662 176.870 -0.301 0.000 1.074 117 L CA 1.932 56.615 54.840 -0.262 0.000 0.760 117 L CB -0.194 41.543 42.059 -0.537 0.000 0.889 117 L HN 0.548 nan 8.230 nan 0.000 0.433 118 F N -0.510 119.469 119.950 0.049 0.000 2.701 118 F HA 0.160 4.688 4.527 0.002 0.000 0.295 118 F C 1.968 177.777 175.800 0.015 0.000 1.165 118 F CA 0.278 58.295 58.000 0.029 0.000 1.399 118 F CB -1.231 37.782 39.000 0.022 0.000 0.996 118 F HN -0.021 nan 8.300 nan 0.000 0.513 119 T N -0.564 114.074 114.554 0.141 0.000 2.904 119 T HA 0.237 4.589 4.350 0.003 0.000 0.267 119 T C 1.056 175.816 174.700 0.100 0.000 1.059 119 T CA 1.270 63.427 62.100 0.095 0.000 1.137 119 T CB -0.315 68.642 68.868 0.149 0.000 0.879 119 T HN 0.434 nan 8.240 nan 0.000 0.467 120 G N 0.570 109.435 108.800 0.109 0.000 2.350 120 G HA2 0.124 4.086 3.960 0.003 0.000 0.274 120 G HA3 0.124 4.086 3.960 0.003 0.000 0.274 120 G C -0.445 174.497 174.900 0.071 0.000 1.621 120 G CA -0.540 44.614 45.100 0.089 0.000 0.935 120 G HN -0.053 nan 8.290 nan 0.000 0.694 121 D N 1.080 121.519 120.400 0.064 0.000 2.092 121 D HA -0.086 4.556 4.640 0.003 0.000 0.193 121 D C 1.969 178.291 176.300 0.037 0.000 0.994 121 D CA 1.669 55.696 54.000 0.045 0.000 0.828 121 D CB 0.157 40.983 40.800 0.043 0.000 0.963 121 D HN 0.479 nan 8.370 nan 0.000 0.450 122 D N 0.378 120.799 120.400 0.036 0.000 2.104 122 D HA -0.138 4.503 4.640 0.003 0.000 0.194 122 D C 2.054 178.370 176.300 0.027 0.000 0.994 122 D CA 1.022 55.039 54.000 0.028 0.000 0.830 122 D CB -0.260 40.554 40.800 0.024 0.000 0.959 122 D HN 0.260 nan 8.370 nan 0.000 0.452 123 E N 0.035 120.256 120.200 0.034 0.000 2.072 123 E HA -0.088 4.263 4.350 0.003 0.000 0.191 123 E C 2.320 178.941 176.600 0.036 0.000 0.985 123 E CA 0.354 56.774 56.400 0.034 0.000 0.801 123 E CB -0.254 29.479 29.700 0.056 0.000 0.750 123 E HN 0.087 nan 8.360 nan 0.000 0.452 124 V N 1.228 121.171 119.914 0.048 0.000 2.295 124 V HA -0.280 3.842 4.120 0.003 0.000 0.246 124 V C 1.991 178.097 176.094 0.020 0.000 1.049 124 V CA 1.871 64.196 62.300 0.041 0.000 1.024 124 V CB -0.412 31.435 31.823 0.039 0.000 0.648 124 V HN 0.211 nan 8.190 nan 0.000 0.447 125 K N 0.345 120.758 120.400 0.022 0.000 2.057 125 K HA -0.127 4.194 4.320 0.003 0.000 0.207 125 K C 2.315 178.929 176.600 0.023 0.000 1.049 125 K CA 1.505 57.805 56.287 0.023 0.000 0.931 125 K CB -0.443 32.074 32.500 0.029 0.000 0.714 125 K HN 0.470 nan 8.250 nan 0.000 0.440 126 A N 0.936 123.770 122.820 0.023 0.000 1.902 126 A HA -0.139 4.183 4.320 0.003 0.000 0.217 126 A C 2.178 179.784 177.584 0.036 0.000 1.181 126 A CA 1.967 54.020 52.037 0.028 0.000 0.623 126 A CB -0.809 18.195 19.000 0.007 0.000 0.818 126 A HN 0.259 nan 8.150 nan 0.000 0.443 127 T N -0.639 113.920 114.554 0.009 0.000 2.942 127 T HA -0.036 4.315 4.350 0.003 0.000 0.265 127 T C 1.840 176.541 174.700 0.001 0.000 1.062 127 T CA 1.215 63.320 62.100 0.008 0.000 1.139 127 T CB -0.255 68.592 68.868 -0.035 0.000 0.883 127 T HN 0.137 nan 8.240 nan 0.000 0.468 128 V N 1.685 121.565 119.914 -0.058 0.000 2.343 128 V HA -0.107 4.015 4.120 0.003 0.000 0.247 128 V C 2.866 178.789 176.094 -0.285 0.000 1.051 128 V CA 2.038 64.209 62.300 -0.215 0.000 1.036 128 V CB -1.316 30.411 31.823 -0.160 0.000 0.654 128 V HN 0.586 nan 8.190 nan 0.000 0.451 129 G N -1.658 107.111 108.800 -0.051 0.000 2.418 129 G HA2 -0.333 3.628 3.960 0.003 0.000 0.217 129 G HA3 -0.333 3.628 3.960 0.003 0.000 0.217 129 G C 1.567 176.532 174.900 0.107 0.000 1.158 129 G CA 1.110 46.241 45.100 0.052 0.000 0.771 129 G HN 0.539 nan 8.290 nan 0.000 0.545 130 Y N 1.935 122.242 120.300 0.011 0.000 2.181 130 Y HA 0.017 4.568 4.550 0.003 0.000 0.288 130 Y C 2.953 178.950 175.900 0.161 0.000 1.146 130 Y CA 1.376 59.532 58.100 0.093 0.000 1.164 130 Y CB -0.324 38.157 38.460 0.036 0.000 0.982 130 Y HN 0.253 nan 8.280 nan 0.000 0.515 131 A N -0.483 122.404 122.820 0.111 0.000 1.877 131 A HA -0.244 4.078 4.320 0.003 0.000 0.216 131 A C 1.936 179.599 177.584 0.131 0.000 1.186 131 A CA 2.078 54.142 52.037 0.046 0.000 0.620 131 A CB -1.308 17.665 19.000 -0.046 0.000 0.822 131 A HN 0.747 nan 8.150 nan 0.000 0.443 132 H N -0.854 118.282 119.070 0.110 0.000 2.353 132 H HA -0.127 4.431 4.556 0.003 0.000 0.300 132 H C 2.275 177.614 175.328 0.020 0.000 1.090 132 H CA 1.311 57.430 56.048 0.118 0.000 1.327 132 H CB -0.019 29.807 29.762 0.107 0.000 1.383 132 H HN 0.604 nan 8.280 nan 0.000 0.508 133 Q N 0.006 119.848 119.800 0.069 0.000 2.291 133 Q HA -0.141 4.201 4.340 0.003 0.000 0.206 133 Q C 0.654 176.447 176.000 -0.345 0.000 0.976 133 Q CA 1.163 56.873 55.803 -0.156 0.000 0.875 133 Q CB 0.161 28.753 28.738 -0.243 0.000 0.927 133 Q HN 0.674 nan 8.270 nan 0.000 0.450 134 H N -0.406 118.591 119.070 -0.122 0.000 2.486 134 H HA 0.195 4.752 4.556 0.003 0.000 0.284 134 H C -0.464 174.850 175.328 -0.023 0.000 1.103 134 H CA -0.386 55.588 56.048 -0.124 0.000 1.089 134 H CB 0.439 30.066 29.762 -0.226 0.000 1.603 134 H HN 0.140 nan 8.280 nan 0.000 0.557 135 N N 0.243 119.017 118.700 0.122 0.000 2.735 135 N HA -0.151 4.591 4.740 0.003 0.000 0.248 135 N C -1.015 174.676 175.510 0.302 0.000 1.083 135 N CA 0.632 53.799 53.050 0.194 0.000 0.703 135 N CB -1.435 37.082 38.487 0.051 0.000 1.005 135 N HN 0.136 nan 8.380 nan 0.000 0.550 136 V N 0.014 120.081 119.914 0.254 0.000 2.417 136 V HA 0.745 4.867 4.120 0.003 0.000 0.291 136 V C 0.706 176.769 176.094 -0.051 0.000 1.024 136 V CA -0.840 61.502 62.300 0.070 0.000 0.861 136 V CB 1.859 33.701 31.823 0.032 0.000 0.985 136 V HN 0.362 nan 8.190 nan 0.000 0.436 137 A N 4.604 127.166 122.820 -0.430 0.000 2.304 137 A HA 0.794 5.115 4.320 0.003 0.000 0.271 137 A C -0.468 177.026 177.584 -0.150 0.000 1.091 137 A CA -0.409 51.292 52.037 -0.559 0.000 0.812 137 A CB 1.000 19.461 19.000 -0.898 0.000 1.056 137 A HN 0.711 nan 8.150 nan 0.000 0.489 138 V N 2.418 122.311 119.914 -0.036 0.000 2.444 138 V HA 0.307 4.428 4.120 0.003 0.000 0.294 138 V C -0.322 175.796 176.094 0.039 0.000 1.022 138 V CA -0.151 62.155 62.300 0.010 0.000 0.850 138 V CB 1.301 33.124 31.823 0.000 0.000 0.992 138 V HN 0.708 nan 8.190 nan 0.000 0.426 139 I N 5.345 125.948 120.570 0.054 0.000 2.325 139 I HA 0.405 4.576 4.170 0.003 0.000 0.291 139 I C 0.039 176.205 176.117 0.082 0.000 1.019 139 I CA -0.007 61.338 61.300 0.075 0.000 1.302 139 I CB 1.322 39.383 38.000 0.103 0.000 1.401 139 I HN 0.568 nan 8.210 nan 0.000 0.485 140 M N 6.899 126.537 119.600 0.063 0.000 2.300 140 M HA 0.409 4.891 4.480 0.003 0.000 0.348 140 M C -0.330 175.992 176.300 0.037 0.000 1.151 140 M CA -0.135 55.195 55.300 0.051 0.000 1.046 140 M CB 1.322 33.934 32.600 0.019 0.000 1.647 140 M HN 0.695 nan 8.290 nan 0.000 0.451 141 S N 4.034 119.767 115.700 0.055 0.000 2.599 141 S HA 0.670 5.142 4.470 0.003 0.000 0.294 141 S C -1.211 173.380 174.600 -0.015 0.000 1.094 141 S CA -0.913 57.298 58.200 0.017 0.000 0.931 141 S CB 1.987 65.282 63.200 0.159 0.000 1.093 141 S HN 0.883 nan 8.310 nan 0.000 0.488 142 N N 0.252 118.828 118.700 -0.207 0.000 2.308 142 N HA 0.403 5.145 4.740 0.003 0.000 0.283 142 N C -2.195 173.075 175.510 -0.400 0.000 1.105 142 N CA -0.332 52.663 53.050 -0.093 0.000 0.840 142 N CB 1.786 40.246 38.487 -0.046 0.000 1.633 142 N HN 0.854 nan 8.380 nan 0.000 0.476 143 H N 0.126 119.227 119.070 0.052 0.000 2.851 143 H HA 0.365 4.922 4.556 0.003 0.000 0.372 143 H C -1.379 173.957 175.328 0.014 0.000 1.158 143 H CA -0.610 55.422 56.048 -0.027 0.000 1.159 143 H CB 1.983 31.760 29.762 0.026 0.000 1.757 143 H HN 0.335 nan 8.280 nan 0.000 0.546 144 D N 2.301 122.708 120.400 0.012 0.000 2.402 144 D HA 0.121 4.763 4.640 0.003 0.000 0.252 144 D C -0.456 175.828 176.300 -0.026 0.000 1.294 144 D CA -0.379 53.656 54.000 0.058 0.000 0.948 144 D CB 0.385 41.211 40.800 0.043 0.000 1.202 144 D HN 0.415 nan 8.370 nan 0.000 0.561 145 F N 1.293 121.297 119.950 0.090 0.000 2.811 145 F HA 0.074 4.603 4.527 0.003 0.000 0.301 145 F C 1.884 177.737 175.800 0.087 0.000 1.151 145 F CA 0.469 58.510 58.000 0.068 0.000 1.412 145 F CB 0.258 39.285 39.000 0.045 0.000 1.113 145 F HN 0.520 nan 8.300 nan 0.000 0.579 146 H N -0.154 118.994 119.070 0.131 0.000 2.695 146 H HA 0.235 4.794 4.556 0.004 0.000 0.267 146 H C 0.478 175.827 175.328 0.035 0.000 0.973 146 H CA 0.310 56.404 56.048 0.077 0.000 1.223 146 H CB 0.467 30.265 29.762 0.061 0.000 1.442 146 H HN 0.120 nan 8.280 nan 0.000 0.478 147 K N -1.187 119.225 120.400 0.020 0.000 2.466 147 K HA 0.439 4.761 4.320 0.003 0.000 0.277 147 K C -1.370 175.218 176.600 -0.020 0.000 1.039 147 K CA -0.984 55.279 56.287 -0.041 0.000 0.904 147 K CB 1.719 34.252 32.500 0.055 0.000 1.506 147 K HN -0.127 nan 8.250 nan 0.000 0.441 148 T N 2.743 117.280 114.554 -0.027 0.000 2.788 148 T HA 0.378 4.730 4.350 0.003 0.000 0.296 148 T C -2.515 172.180 174.700 -0.008 0.000 1.009 148 T CA -1.266 60.818 62.100 -0.026 0.000 0.949 148 T CB 1.262 70.106 68.868 -0.039 0.000 0.946 148 T HN 0.401 nan 8.240 nan 0.000 0.453 149 P HA 0.379 nan 4.420 nan 0.000 0.274 149 P C -0.376 176.926 177.300 0.002 0.000 1.260 149 P CA -0.609 62.497 63.100 0.010 0.000 0.793 149 P CB 0.371 32.084 31.700 0.021 0.000 1.048 150 A N 0.636 123.459 122.820 0.006 0.000 2.466 150 A HA 0.358 4.680 4.320 0.003 0.000 0.238 150 A C 1.668 179.253 177.584 0.003 0.000 1.074 150 A CA 0.425 52.464 52.037 0.003 0.000 0.774 150 A CB -0.649 18.354 19.000 0.006 0.000 1.015 150 A HN 0.577 nan 8.150 nan 0.000 0.498 151 A N 0.795 123.615 122.820 -0.000 0.000 1.917 151 A HA -0.191 4.131 4.320 0.003 0.000 0.219 151 A C 1.900 179.492 177.584 0.015 0.000 1.182 151 A CA 1.959 53.997 52.037 0.002 0.000 0.633 151 A CB -0.632 18.368 19.000 -0.001 0.000 0.819 151 A HN 0.934 nan 8.150 nan 0.000 0.448 152 E N 0.287 120.498 120.200 0.017 0.000 2.118 152 E HA -0.277 4.075 4.350 0.003 0.000 0.195 152 E C 1.804 178.412 176.600 0.013 0.000 0.992 152 E CA 1.574 57.986 56.400 0.020 0.000 0.804 152 E CB -0.657 29.054 29.700 0.019 0.000 0.741 152 E HN 0.836 nan 8.360 nan 0.000 0.458 153 E N 0.878 121.087 120.200 0.016 0.000 2.107 153 E HA -0.088 4.264 4.350 0.003 0.000 0.191 153 E C 2.332 178.947 176.600 0.025 0.000 0.982 153 E CA 0.671 57.085 56.400 0.024 0.000 0.809 153 E CB -0.048 29.669 29.700 0.029 0.000 0.756 153 E HN 0.305 nan 8.360 nan 0.000 0.459 154 I N 0.354 120.934 120.570 0.017 0.000 2.179 154 I HA -0.252 3.920 4.170 0.003 0.000 0.242 154 I C 2.308 178.429 176.117 0.007 0.000 1.088 154 I CA 0.692 61.998 61.300 0.010 0.000 1.357 154 I CB -0.189 37.811 38.000 0.000 0.000 1.051 154 I HN 0.060 nan 8.210 nan 0.000 0.409 155 V N 0.514 120.436 119.914 0.012 0.000 2.343 155 V HA -0.329 3.793 4.120 0.003 0.000 0.247 155 V C 2.501 178.570 176.094 -0.042 0.000 1.051 155 V CA 2.073 64.380 62.300 0.011 0.000 1.036 155 V CB -0.754 31.099 31.823 0.051 0.000 0.654 155 V HN 0.516 nan 8.190 nan 0.000 0.451 156 Q N -0.075 119.701 119.800 -0.041 0.000 2.096 156 Q HA -0.239 4.102 4.340 0.003 0.000 0.204 156 Q C 2.468 178.444 176.000 -0.040 0.000 0.982 156 Q CA 1.817 57.587 55.803 -0.055 0.000 0.850 156 Q CB -0.037 28.689 28.738 -0.020 0.000 0.901 156 Q HN 0.577 nan 8.270 nan 0.000 0.422 157 R N -0.189 120.302 120.500 -0.015 0.000 2.075 157 R HA -0.080 4.261 4.340 0.003 0.000 0.232 157 R C 2.437 178.697 176.300 -0.066 0.000 1.126 157 R CA 1.295 57.372 56.100 -0.038 0.000 0.963 157 R CB -0.267 30.028 30.300 -0.009 0.000 0.858 157 R HN 0.302 nan 8.270 nan 0.000 0.435 158 L N 0.257 121.456 121.223 -0.041 0.000 2.083 158 L HA -0.160 4.182 4.340 0.003 0.000 0.209 158 L C 2.557 179.409 176.870 -0.029 0.000 1.083 158 L CA 1.397 56.221 54.840 -0.027 0.000 0.752 158 L CB -0.352 41.709 42.059 0.004 0.000 0.899 158 L HN 0.150 nan 8.230 nan 0.000 0.433 159 R N -0.025 120.442 120.500 -0.056 0.000 2.092 159 R HA -0.179 4.162 4.340 0.003 0.000 0.231 159 R C 2.290 178.555 176.300 -0.059 0.000 1.119 159 R CA 1.098 57.152 56.100 -0.077 0.000 0.970 159 R CB -0.217 29.973 30.300 -0.184 0.000 0.864 159 R HN 0.078 nan 8.270 nan 0.000 0.440 160 K N 1.102 121.463 120.400 -0.065 0.000 2.097 160 K HA -0.042 4.280 4.320 0.003 0.000 0.205 160 K C 1.913 178.477 176.600 -0.059 0.000 1.050 160 K CA 1.441 57.691 56.287 -0.062 0.000 0.938 160 K CB -0.049 32.404 32.500 -0.077 0.000 0.718 160 K HN 0.060 nan 8.250 nan 0.000 0.442 161 M N 0.127 119.687 119.600 -0.066 0.000 2.117 161 M HA -0.198 4.284 4.480 0.003 0.000 0.262 161 M C 2.245 178.543 176.300 -0.003 0.000 1.065 161 M CA 1.691 56.964 55.300 -0.045 0.000 1.114 161 M CB -0.314 32.260 32.600 -0.043 0.000 1.361 161 M HN 0.189 nan 8.290 nan 0.000 0.408 162 Q N 0.038 119.841 119.800 0.006 0.000 2.084 162 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 162 Q C 1.998 178.017 176.000 0.031 0.000 0.978 162 Q CA 1.627 57.448 55.803 0.030 0.000 0.844 162 Q CB -0.287 28.472 28.738 0.035 0.000 0.898 162 Q HN 0.573 nan 8.270 nan 0.000 0.426 163 E N 0.817 121.024 120.200 0.012 0.000 2.118 163 E HA -0.184 4.168 4.350 0.003 0.000 0.195 163 E C 1.703 178.317 176.600 0.025 0.000 0.992 163 E CA 0.704 57.113 56.400 0.015 0.000 0.804 163 E CB 0.008 29.707 29.700 -0.001 0.000 0.741 163 E HN 0.322 nan 8.360 nan 0.000 0.458 164 L N -0.673 120.561 121.223 0.017 0.000 2.610 164 L HA 0.116 4.457 4.340 0.003 0.000 0.232 164 L C 1.430 178.331 176.870 0.052 0.000 1.149 164 L CA 0.532 55.386 54.840 0.024 0.000 0.872 164 L CB 0.136 42.195 42.059 0.001 0.000 0.992 164 L HN 0.453 nan 8.230 nan 0.000 0.447 165 G N -0.246 108.600 108.800 0.077 0.000 2.144 165 G HA2 -0.232 3.730 3.960 0.003 0.000 0.218 165 G HA3 -0.232 3.730 3.960 0.003 0.000 0.218 165 G C 0.408 175.416 174.900 0.180 0.000 0.988 165 G CA -0.144 45.044 45.100 0.146 0.000 0.659 165 G HN 0.466 nan 8.290 nan 0.000 0.522 166 A N 0.346 123.230 122.820 0.106 0.000 2.546 166 A HA 0.443 4.765 4.320 0.003 0.000 0.243 166 A C 1.331 178.994 177.584 0.132 0.000 1.063 166 A CA 1.045 53.143 52.037 0.101 0.000 0.757 166 A CB 0.243 19.277 19.000 0.056 0.000 0.991 166 A HN 0.319 nan 8.150 nan 0.000 0.503 167 D N 1.251 121.743 120.400 0.154 0.000 2.149 167 D HA -0.000 4.642 4.640 0.003 0.000 0.201 167 D C 0.206 176.560 176.300 0.090 0.000 0.972 167 D CA 1.537 55.618 54.000 0.134 0.000 0.835 167 D CB 0.123 40.992 40.800 0.114 0.000 0.966 167 D HN 0.594 nan 8.370 nan 0.000 0.476 168 I N 1.421 122.034 120.570 0.072 0.000 2.517 168 I HA 0.209 4.380 4.170 0.003 0.000 0.280 168 I C -2.728 173.422 176.117 0.055 0.000 1.061 168 I CA -2.015 59.322 61.300 0.062 0.000 1.091 168 I CB 2.679 40.713 38.000 0.057 0.000 1.205 168 I HN -0.403 nan 8.210 nan 0.000 0.459 169 P HA 0.265 nan 4.420 nan 0.000 0.271 169 P C -0.818 176.498 177.300 0.025 0.000 1.216 169 P CA -0.171 62.945 63.100 0.026 0.000 0.776 169 P CB 0.723 32.435 31.700 0.021 0.000 0.881 170 M N 4.291 123.893 119.600 0.003 0.000 2.324 170 M HA 0.582 5.064 4.480 0.003 0.000 0.288 170 M C -1.948 174.300 176.300 -0.087 0.000 1.097 170 M CA -0.744 54.553 55.300 -0.005 0.000 0.928 170 M CB 1.670 34.294 32.600 0.041 0.000 1.648 170 M HN 0.248 nan 8.290 nan 0.000 0.460 171 I N 3.697 124.208 120.570 -0.099 0.000 2.619 171 I HA 0.841 5.013 4.170 0.003 0.000 0.292 171 I C -1.616 174.390 176.117 -0.186 0.000 1.100 171 I CA -0.372 60.825 61.300 -0.173 0.000 1.043 171 I CB 2.008 39.946 38.000 -0.104 0.000 1.239 171 I HN 0.864 nan 8.210 nan 0.000 0.420 172 A N 7.430 130.074 122.820 -0.294 0.000 2.343 172 A HA 0.774 5.095 4.320 0.003 0.000 0.308 172 A C -1.216 176.217 177.584 -0.252 0.000 1.092 172 A CA -0.476 51.407 52.037 -0.257 0.000 0.751 172 A CB 1.434 20.261 19.000 -0.289 0.000 1.203 172 A HN 0.764 nan 8.150 nan 0.000 0.452 173 V N 0.061 119.859 119.914 -0.195 0.000 3.001 173 V HA 0.888 5.010 4.120 0.003 0.000 0.314 173 V C -0.523 175.474 176.094 -0.163 0.000 1.099 173 V CA -1.026 61.176 62.300 -0.163 0.000 0.989 173 V CB 1.856 33.624 31.823 -0.093 0.000 1.040 173 V HN 0.938 nan 8.190 nan 0.000 0.434 174 M N 5.513 125.032 119.600 -0.135 0.000 2.129 174 M HA 0.657 5.139 4.480 0.003 0.000 0.348 174 M C -2.736 173.515 176.300 -0.082 0.000 1.116 174 M CA -2.395 52.843 55.300 -0.103 0.000 1.022 174 M CB 1.665 34.225 32.600 -0.067 0.000 1.599 174 M HN 0.628 nan 8.290 nan 0.000 0.449 175 P HA 0.196 nan 4.420 nan 0.000 0.284 175 P C -1.054 176.203 177.300 -0.071 0.000 1.253 175 P CA -0.048 63.014 63.100 -0.063 0.000 0.800 175 P CB 0.945 32.616 31.700 -0.048 0.000 0.961 176 Q N 0.308 120.062 119.800 -0.077 0.000 2.378 176 Q HA 0.117 4.459 4.340 0.003 0.000 0.216 176 Q C 0.571 176.540 176.000 -0.052 0.000 0.892 176 Q CA 0.621 56.374 55.803 -0.082 0.000 0.931 176 Q CB 0.556 29.229 28.738 -0.108 0.000 1.086 176 Q HN 0.636 nan 8.270 nan 0.000 0.528 177 T N -4.069 110.460 114.554 -0.042 0.000 2.841 177 T HA 0.346 4.698 4.350 0.003 0.000 0.296 177 T C 0.277 174.960 174.700 -0.028 0.000 1.166 177 T CA -0.897 61.185 62.100 -0.030 0.000 1.007 177 T CB 1.705 70.557 68.868 -0.026 0.000 1.253 177 T HN -0.183 nan 8.240 nan 0.000 0.511 178 K N 0.267 120.654 120.400 -0.021 0.000 2.097 178 K HA 0.028 4.350 4.320 0.003 0.000 0.206 178 K C 2.548 179.132 176.600 -0.026 0.000 1.049 178 K CA 1.306 57.581 56.287 -0.020 0.000 0.933 178 K CB -0.584 31.908 32.500 -0.013 0.000 0.717 178 K HN 0.669 nan 8.250 nan 0.000 0.442 179 A N 2.043 124.848 122.820 -0.025 0.000 1.940 179 A HA -0.242 4.079 4.320 0.003 0.000 0.219 179 A C 1.566 179.128 177.584 -0.037 0.000 1.176 179 A CA 2.031 54.051 52.037 -0.029 0.000 0.631 179 A CB -0.485 18.501 19.000 -0.023 0.000 0.814 179 A HN 0.191 nan 8.150 nan 0.000 0.446 180 D N -0.326 120.052 120.400 -0.037 0.000 2.182 180 D HA -0.103 4.539 4.640 0.003 0.000 0.201 180 D C 2.025 178.295 176.300 -0.049 0.000 0.986 180 D CA 1.373 55.348 54.000 -0.042 0.000 0.847 180 D CB -0.350 40.424 40.800 -0.044 0.000 0.942 180 D HN 0.259 nan 8.370 nan 0.000 0.467 181 V N 0.928 120.813 119.914 -0.047 0.000 2.343 181 V HA -0.202 3.919 4.120 0.003 0.000 0.247 181 V C 2.579 178.627 176.094 -0.077 0.000 1.051 181 V CA 1.095 63.363 62.300 -0.053 0.000 1.036 181 V CB -0.443 31.357 31.823 -0.038 0.000 0.654 181 V HN 0.217 nan 8.190 nan 0.000 0.451 182 L N -0.399 120.777 121.223 -0.079 0.000 2.141 182 L HA -0.125 4.216 4.340 0.003 0.000 0.209 182 L C 2.597 179.400 176.870 -0.112 0.000 1.094 182 L CA 1.564 56.337 54.840 -0.111 0.000 0.763 182 L CB -1.044 40.964 42.059 -0.085 0.000 0.908 182 L HN 0.338 nan 8.230 nan 0.000 0.437 183 T N 0.561 115.069 114.554 -0.077 0.000 2.746 183 T HA -0.174 4.178 4.350 0.003 0.000 0.267 183 T C 1.932 176.591 174.700 -0.069 0.000 1.039 183 T CA 1.057 63.120 62.100 -0.063 0.000 1.142 183 T CB -0.177 68.666 68.868 -0.043 0.000 0.866 183 T HN 0.174 nan 8.240 nan 0.000 0.444 184 L N 1.072 122.251 121.223 -0.072 0.000 2.046 184 L HA -0.029 4.313 4.340 0.003 0.000 0.208 184 L C 2.187 179.002 176.870 -0.093 0.000 1.077 184 L CA 1.785 56.584 54.840 -0.068 0.000 0.747 184 L CB -1.003 41.019 42.059 -0.061 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 L N -0.620 120.508 121.223 -0.158 0.000 2.046 185 L HA -0.205 4.137 4.340 0.003 0.000 0.208 185 L C 2.494 179.211 176.870 -0.255 0.000 1.077 185 L CA 1.578 56.250 54.840 -0.281 0.000 0.747 185 L CB -1.004 40.726 42.059 -0.549 0.000 0.896 185 L HN 0.240 nan 8.230 nan 0.000 0.432 186 T N 0.059 114.498 114.554 -0.191 0.000 2.684 186 T HA -0.204 4.147 4.350 0.003 0.000 0.267 186 T C 2.009 176.678 174.700 -0.052 0.000 1.036 186 T CA 1.505 63.535 62.100 -0.116 0.000 1.148 186 T CB -0.210 68.610 68.868 -0.081 0.000 0.863 186 T HN 0.464 nan 8.240 nan 0.000 0.436 187 A N 1.018 123.815 122.820 -0.038 0.000 1.933 187 A HA -0.113 4.209 4.320 0.003 0.000 0.218 187 A C 2.545 180.140 177.584 0.019 0.000 1.175 187 A CA 2.059 54.097 52.037 0.002 0.000 0.628 187 A CB -1.152 17.846 19.000 -0.003 0.000 0.814 187 A HN 0.485 nan 8.150 nan 0.000 0.444 188 T N -0.307 114.246 114.554 -0.001 0.000 2.708 188 T HA -0.121 4.230 4.350 0.003 0.000 0.266 188 T C 1.896 176.631 174.700 0.059 0.000 1.037 188 T CA 1.655 63.774 62.100 0.032 0.000 1.146 188 T CB -0.466 68.421 68.868 0.032 0.000 0.865 188 T HN 0.158 nan 8.240 nan 0.000 0.435 189 V N 1.525 121.467 119.914 0.047 0.000 2.343 189 V HA -0.176 3.945 4.120 0.003 0.000 0.247 189 V C 2.495 178.619 176.094 0.050 0.000 1.051 189 V CA 1.702 64.049 62.300 0.079 0.000 1.036 189 V CB -0.635 31.238 31.823 0.084 0.000 0.654 189 V HN 0.539 nan 8.190 nan 0.000 0.451 190 E N -0.507 119.716 120.200 0.039 0.000 2.051 190 E HA -0.298 4.053 4.350 0.003 0.000 0.192 190 E C 2.113 178.752 176.600 0.065 0.000 0.991 190 E CA 1.797 58.220 56.400 0.039 0.000 0.799 190 E CB -0.268 29.472 29.700 0.068 0.000 0.748 190 E HN 0.487 nan 8.360 nan 0.000 0.449 191 M N 0.942 120.618 119.600 0.126 0.000 2.086 191 M HA -0.199 4.283 4.480 0.003 0.000 0.261 191 M C 2.206 178.576 176.300 0.117 0.000 1.067 191 M CA 1.665 57.081 55.300 0.193 0.000 1.116 191 M CB -0.134 32.550 32.600 0.141 0.000 1.348 191 M HN -0.076 nan 8.290 nan 0.000 0.407 192 Q N 0.334 120.180 119.800 0.076 0.000 2.084 192 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 192 Q C 1.846 177.859 176.000 0.023 0.000 0.978 192 Q CA 2.099 57.937 55.803 0.059 0.000 0.844 192 Q CB -0.233 28.545 28.738 0.067 0.000 0.898 192 Q HN 0.733 nan 8.270 nan 0.000 0.426 193 E N -0.598 119.600 120.200 -0.003 0.000 2.112 193 E HA -0.083 4.269 4.350 0.003 0.000 0.190 193 E C 2.126 178.655 176.600 -0.118 0.000 0.979 193 E CA 0.554 56.930 56.400 -0.040 0.000 0.814 193 E CB 0.165 29.847 29.700 -0.029 0.000 0.762 193 E HN 0.266 nan 8.360 nan 0.000 0.460 194 R N -0.971 119.388 120.500 -0.234 0.000 2.175 194 R HA 0.073 4.415 4.340 0.003 0.000 0.202 194 R C 1.013 176.943 176.300 -0.618 0.000 1.018 194 R CA 0.688 56.465 56.100 -0.539 0.000 1.029 194 R CB 0.356 30.066 30.300 -0.984 0.000 0.959 194 R HN 0.172 nan 8.270 nan 0.000 0.480 195 Y N -0.686 119.627 120.300 0.021 0.000 2.494 195 Y HA 0.424 4.975 4.550 0.003 0.000 0.271 195 Y C 0.591 176.505 175.900 0.023 0.000 1.113 195 Y CA -0.844 57.269 58.100 0.021 0.000 1.240 195 Y CB 0.194 38.666 38.460 0.019 0.000 1.268 195 Y HN -0.105 nan 8.280 nan 0.000 0.510 196 A N 1.737 124.654 122.820 0.161 0.000 2.488 196 A HA 0.283 4.605 4.320 0.003 0.000 0.249 196 A C 0.300 177.932 177.584 0.079 0.000 1.083 196 A CA 0.518 52.621 52.037 0.110 0.000 0.768 196 A CB -0.193 18.860 19.000 0.088 0.000 1.017 196 A HN 0.421 nan 8.150 nan 0.000 0.496 197 D N 1.377 121.821 120.400 0.074 0.000 2.623 197 D HA 0.165 4.806 4.640 0.003 0.000 0.252 197 D C 0.168 176.503 176.300 0.059 0.000 1.294 197 D CA -0.270 53.766 54.000 0.059 0.000 0.824 197 D CB -0.097 40.737 40.800 0.056 0.000 1.070 197 D HN 0.717 nan 8.370 nan 0.000 0.487 198 R N -1.754 118.783 120.500 0.063 0.000 2.712 198 R HA 0.525 4.867 4.340 0.003 0.000 0.272 198 R C -3.418 172.919 176.300 0.063 0.000 1.032 198 R CA -1.495 54.645 56.100 0.066 0.000 0.874 198 R CB 0.000 30.344 30.300 0.073 0.000 1.256 198 R HN -0.296 nan 8.270 nan 0.000 0.468 199 P HA 0.179 nan 4.420 nan 0.000 0.269 199 P C -0.375 176.960 177.300 0.059 0.000 1.209 199 P CA -0.200 62.935 63.100 0.058 0.000 0.776 199 P CB 0.423 32.156 31.700 0.054 0.000 0.876 200 I N -1.218 119.387 120.570 0.058 0.000 2.892 200 I HA 0.653 4.825 4.170 0.003 0.000 0.306 200 I C -0.885 175.267 176.117 0.059 0.000 1.078 200 I CA -1.454 59.880 61.300 0.057 0.000 1.032 200 I CB 2.291 40.324 38.000 0.056 0.000 1.229 200 I HN 0.087 nan 8.210 nan 0.000 0.435 201 I N 3.158 123.764 120.570 0.061 0.000 2.447 201 I HA 0.488 4.660 4.170 0.003 0.000 0.287 201 I C -0.401 175.753 176.117 0.062 0.000 1.023 201 I CA -0.269 61.077 61.300 0.077 0.000 1.083 201 I CB 2.265 40.332 38.000 0.111 0.000 1.245 201 I HN 0.835 nan 8.210 nan 0.000 0.434 202 T N 4.551 119.142 114.554 0.062 0.000 2.896 202 T HA 0.887 5.239 4.350 0.003 0.000 0.297 202 T C -0.657 174.065 174.700 0.037 0.000 1.108 202 T CA -0.823 61.295 62.100 0.030 0.000 1.004 202 T CB 2.322 71.203 68.868 0.020 0.000 1.159 202 T HN 0.661 nan 8.240 nan 0.000 0.499 203 M N 0.051 119.649 119.600 -0.003 0.000 2.523 203 M HA 0.589 5.071 4.480 0.003 0.000 0.287 203 M C -1.599 174.672 176.300 -0.048 0.000 1.160 203 M CA -0.808 54.490 55.300 -0.004 0.000 0.902 203 M CB 1.915 34.525 32.600 0.015 0.000 1.752 203 M HN 0.628 nan 8.290 nan 0.000 0.504 204 S N 3.183 118.860 115.700 -0.037 0.000 2.438 204 S HA 0.673 5.145 4.470 0.003 0.000 0.316 204 S C -0.299 174.271 174.600 -0.050 0.000 1.084 204 S CA -0.696 57.471 58.200 -0.055 0.000 1.107 204 S CB 0.690 63.864 63.200 -0.043 0.000 0.981 204 S HN 0.766 nan 8.310 nan 0.000 0.466 205 M N 3.427 122.979 119.600 -0.080 0.000 2.103 205 M HA 0.344 4.826 4.480 0.003 0.000 0.291 205 M C 0.671 176.956 176.300 -0.027 0.000 1.216 205 M CA 0.236 55.499 55.300 -0.062 0.000 1.132 205 M CB 0.597 33.128 32.600 -0.115 0.000 1.396 205 M HN 1.078 nan 8.290 nan 0.000 0.479 206 S N -0.932 114.768 115.700 -0.001 0.000 3.661 206 S HA -0.124 4.348 4.470 0.003 0.000 0.772 206 S C 0.110 174.717 174.600 0.011 0.000 1.194 206 S CA 0.386 58.593 58.200 0.011 0.000 1.148 206 S CB -0.429 62.773 63.200 0.004 0.000 0.564 206 S HN 0.853 nan 8.310 nan 0.000 0.482 207 K N 0.520 120.928 120.400 0.014 0.000 2.152 207 K HA -0.081 4.240 4.320 0.003 0.000 0.206 207 K C 2.241 178.847 176.600 0.010 0.000 1.048 207 K CA 1.893 58.188 56.287 0.014 0.000 0.933 207 K CB -0.696 31.813 32.500 0.014 0.000 0.721 207 K HN 0.695 nan 8.250 nan 0.000 0.447 208 T N 0.145 114.701 114.554 0.004 0.000 2.833 208 T HA -0.098 4.253 4.350 0.003 0.000 0.269 208 T C 1.691 176.390 174.700 -0.001 0.000 1.054 208 T CA 1.448 63.548 62.100 0.000 0.000 1.135 208 T CB -0.134 68.730 68.868 -0.007 0.000 0.869 208 T HN 0.465 nan 8.240 nan 0.000 0.466 209 G N 0.287 109.085 108.800 -0.002 0.000 3.141 209 G HA2 0.138 4.100 3.960 0.003 0.000 0.218 209 G HA3 0.138 4.100 3.960 0.003 0.000 0.218 209 G C 1.448 176.356 174.900 0.013 0.000 1.170 209 G CA -0.073 45.025 45.100 -0.003 0.000 0.769 209 G HN 0.376 nan 8.290 nan 0.000 0.546 210 V N 1.092 121.019 119.914 0.021 0.000 2.380 210 V HA -0.224 3.897 4.120 0.003 0.000 0.251 210 V C 2.442 178.564 176.094 0.046 0.000 1.063 210 V CA 2.098 64.418 62.300 0.033 0.000 1.055 210 V CB -0.258 31.584 31.823 0.031 0.000 0.657 210 V HN 0.515 nan 8.190 nan 0.000 0.455 211 I N 0.632 121.231 120.570 0.048 0.000 2.315 211 I HA -0.271 3.901 4.170 0.003 0.000 0.251 211 I C 2.538 178.712 176.117 0.096 0.000 1.125 211 I CA 2.245 63.589 61.300 0.074 0.000 1.392 211 I CB -0.205 37.842 38.000 0.078 0.000 1.065 211 I HN 0.639 nan 8.210 nan 0.000 0.424 212 S N 0.487 116.229 115.700 0.070 0.000 2.474 212 S HA -0.103 4.369 4.470 0.003 0.000 0.235 212 S C 1.902 176.555 174.600 0.089 0.000 0.997 212 S CA 0.467 58.713 58.200 0.077 0.000 0.949 212 S CB -0.435 62.783 63.200 0.031 0.000 0.766 212 S HN 0.551 nan 8.310 nan 0.000 0.517 213 R N 0.171 120.718 120.500 0.080 0.000 2.300 213 R HA 0.379 4.720 4.340 0.003 0.000 0.199 213 R C 1.418 177.766 176.300 0.079 0.000 0.920 213 R CA 0.379 56.531 56.100 0.086 0.000 1.046 213 R CB -0.135 30.215 30.300 0.084 0.000 0.984 213 R HN 0.434 nan 8.270 nan 0.000 0.493 214 L N -1.079 120.192 121.223 0.080 0.000 2.500 214 L HA 0.305 4.647 4.340 0.003 0.000 0.219 214 L C 1.556 178.465 176.870 0.065 0.000 1.057 214 L CA 0.112 54.991 54.840 0.065 0.000 0.854 214 L CB 0.208 42.302 42.059 0.058 0.000 1.078 214 L HN -0.021 nan 8.230 nan 0.000 0.480 215 A N 0.366 123.249 122.820 0.105 0.000 2.532 215 A HA 0.375 4.696 4.320 0.003 0.000 0.273 215 A C 1.824 179.466 177.584 0.098 0.000 1.342 215 A CA 0.455 52.546 52.037 0.090 0.000 0.929 215 A CB -0.730 18.409 19.000 0.231 0.000 1.051 215 A HN 0.322 nan 8.150 nan 0.000 0.521 216 G N -0.061 108.792 108.800 0.088 0.000 2.422 216 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 216 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 216 G C 1.291 176.218 174.900 0.045 0.000 1.140 216 G CA 1.024 46.178 45.100 0.090 0.000 0.775 216 G HN 0.652 nan 8.290 nan 0.000 0.545 217 E N -0.230 119.973 120.200 0.006 0.000 2.077 217 E HA -0.094 4.258 4.350 0.003 0.000 0.193 217 E C 2.590 179.156 176.600 -0.057 0.000 0.989 217 E CA 1.069 57.466 56.400 -0.004 0.000 0.800 217 E CB -0.021 29.691 29.700 0.021 0.000 0.746 217 E HN 0.264 nan 8.360 nan 0.000 0.452 218 V N 0.107 119.917 119.914 -0.173 0.000 2.407 218 V HA -0.161 3.961 4.120 0.003 0.000 0.245 218 V C 1.733 177.660 176.094 -0.279 0.000 1.041 218 V CA 1.364 63.474 62.300 -0.317 0.000 1.040 218 V CB -0.386 31.077 31.823 -0.599 0.000 0.671 218 V HN 0.271 nan 8.190 nan 0.000 0.455 219 F N 0.505 120.467 119.950 0.019 0.000 2.664 219 F HA 0.433 4.961 4.527 0.001 0.000 0.296 219 F C 1.828 177.640 175.800 0.019 0.000 1.125 219 F CA 0.623 58.634 58.000 0.017 0.000 1.444 219 F CB -0.383 38.626 39.000 0.017 0.000 1.114 219 F HN 0.268 nan 8.300 nan 0.000 0.576 220 G N 0.178 109.075 108.800 0.161 0.000 2.181 220 G HA2 -0.147 3.815 3.960 0.003 0.000 0.152 220 G HA3 -0.147 3.815 3.960 0.003 0.000 0.152 220 G C -0.053 174.906 174.900 0.098 0.000 1.026 220 G CA 0.021 45.186 45.100 0.109 0.000 0.699 220 G HN 0.358 nan 8.290 nan 0.000 0.497 221 S N -0.289 115.472 115.700 0.101 0.000 2.437 221 S HA 0.738 5.209 4.470 0.003 0.000 0.305 221 S C 1.322 175.960 174.600 0.063 0.000 1.109 221 S CA 0.698 58.949 58.200 0.084 0.000 1.099 221 S CB 1.315 64.572 63.200 0.095 0.000 1.004 221 S HN 1.510 nan 8.310 nan 0.000 0.475 222 A N 3.882 126.734 122.820 0.052 0.000 2.123 222 A HA 0.668 4.990 4.320 0.003 0.000 0.214 222 A C 0.909 178.504 177.584 0.018 0.000 1.152 222 A CA 0.731 52.788 52.037 0.035 0.000 0.728 222 A CB -0.235 18.787 19.000 0.037 0.000 0.814 222 A HN 1.234 nan 8.150 nan 0.000 0.464 223 A N -2.281 120.551 122.820 0.021 0.000 2.609 223 A HA 0.705 5.027 4.320 0.003 0.000 0.291 223 A C -0.502 177.086 177.584 0.007 0.000 1.096 223 A CA 0.147 52.173 52.037 -0.018 0.000 0.684 223 A CB 0.942 19.901 19.000 -0.068 0.000 1.282 223 A HN 0.464 nan 8.150 nan 0.000 0.412 224 T N -0.159 114.367 114.554 -0.046 0.000 2.932 224 T HA 0.623 4.975 4.350 0.003 0.000 0.318 224 T C -1.833 172.842 174.700 -0.042 0.000 1.265 224 T CA -0.274 61.854 62.100 0.047 0.000 1.036 224 T CB 0.390 69.297 68.868 0.065 0.000 1.209 224 T HN 0.482 nan 8.240 nan 0.000 0.484 225 F N 2.302 122.271 119.950 0.032 0.000 2.408 225 F HA 0.667 5.196 4.527 0.002 0.000 0.344 225 F C 1.163 176.970 175.800 0.012 0.000 1.112 225 F CA -0.135 57.881 58.000 0.026 0.000 1.096 225 F CB 1.655 40.673 39.000 0.031 0.000 1.129 225 F HN 0.701 nan 8.300 nan 0.000 0.486 226 G N 0.773 109.649 108.800 0.127 0.000 2.511 226 G HA2 0.714 4.675 3.960 0.003 0.000 0.318 226 G HA3 0.714 4.675 3.960 0.003 0.000 0.318 226 G C -1.682 173.233 174.900 0.024 0.000 1.210 226 G CA -0.987 44.148 45.100 0.059 0.000 0.969 226 G HN 0.843 nan 8.290 nan 0.000 0.484 227 A N 0.177 122.992 122.820 -0.009 0.000 2.304 227 A HA 0.625 4.947 4.320 0.003 0.000 0.323 227 A C 0.760 178.272 177.584 -0.120 0.000 1.195 227 A CA -0.531 51.478 52.037 -0.046 0.000 0.826 227 A CB 1.708 20.702 19.000 -0.009 0.000 1.184 227 A HN 0.693 nan 8.150 nan 0.000 0.496 228 V N 1.920 121.692 119.914 -0.236 0.000 2.426 228 V HA -0.014 4.108 4.120 0.003 0.000 0.242 228 V C 1.996 178.009 176.094 -0.135 0.000 1.036 228 V CA 2.457 64.572 62.300 -0.308 0.000 1.044 228 V CB -0.330 31.027 31.823 -0.776 0.000 0.688 228 V HN 0.986 nan 8.190 nan 0.000 0.462 229 K N 0.437 120.795 120.400 -0.070 0.000 2.639 229 K HA 0.272 4.593 4.320 0.003 0.000 0.242 229 K C 0.768 177.371 176.600 0.006 0.000 1.386 229 K CA 0.055 56.339 56.287 -0.005 0.000 0.780 229 K CB -0.014 32.509 32.500 0.039 0.000 1.790 229 K HN 0.108 nan 8.250 nan 0.000 0.369 230 K N 0.938 121.353 120.400 0.025 0.000 2.205 230 K HA 0.517 4.839 4.320 0.003 0.000 0.279 230 K C -1.018 175.593 176.600 0.020 0.000 1.027 230 K CA -0.350 55.951 56.287 0.023 0.000 0.932 230 K CB 1.248 33.765 32.500 0.028 0.000 1.032 230 K HN 0.408 nan 8.250 nan 0.000 0.466 231 A N 2.305 125.138 122.820 0.021 0.000 2.425 231 A HA 0.108 4.430 4.320 0.003 0.000 0.249 231 A C 0.861 178.461 177.584 0.028 0.000 1.084 231 A CA 0.021 52.075 52.037 0.028 0.000 0.781 231 A CB 0.387 19.407 19.000 0.033 0.000 1.019 231 A HN 0.907 nan 8.150 nan 0.000 0.490 232 S N 0.590 116.308 115.700 0.029 0.000 2.558 232 S HA 0.484 4.955 4.470 0.003 0.000 0.217 232 S C 0.533 175.152 174.600 0.031 0.000 0.975 232 S CA 0.464 58.672 58.200 0.013 0.000 0.912 232 S CB -0.290 62.912 63.200 0.004 0.000 0.776 232 S HN 1.953 nan 8.310 nan 0.000 0.526 233 A N 0.999 123.844 122.820 0.041 0.000 2.605 233 A HA 0.710 5.032 4.320 0.003 0.000 0.294 233 A C -3.360 174.266 177.584 0.070 0.000 1.062 233 A CA -1.625 50.465 52.037 0.088 0.000 0.682 233 A CB 0.353 19.397 19.000 0.075 0.000 1.278 233 A HN 0.120 nan 8.150 nan 0.000 0.410 234 P HA 0.412 nan 4.420 nan 0.000 0.268 234 P C 1.059 178.383 177.300 0.040 0.000 1.205 234 P CA 1.877 65.015 63.100 0.062 0.000 0.771 234 P CB 0.866 32.610 31.700 0.073 0.000 0.858 235 G N 1.176 109.997 108.800 0.035 0.000 2.232 235 G HA2 -0.213 3.749 3.960 0.003 0.000 0.226 235 G HA3 -0.213 3.749 3.960 0.003 0.000 0.226 235 G C 0.064 174.987 174.900 0.039 0.000 0.996 235 G CA -0.443 44.675 45.100 0.030 0.000 0.626 235 G HN 0.571 nan 8.290 nan 0.000 0.509 236 Q N 0.954 120.782 119.800 0.047 0.000 2.337 236 Q HA 0.532 4.873 4.340 0.003 0.000 0.270 236 Q C 1.024 177.049 176.000 0.043 0.000 1.002 236 Q CA 0.570 56.409 55.803 0.060 0.000 0.888 236 Q CB 1.041 29.822 28.738 0.072 0.000 1.222 236 Q HN 0.803 nan 8.270 nan 0.000 0.400 237 I N -1.573 119.022 120.570 0.042 0.000 3.062 237 I HA 0.511 4.683 4.170 0.003 0.000 0.316 237 I C 0.222 176.350 176.117 0.018 0.000 1.041 237 I CA -1.141 60.175 61.300 0.028 0.000 1.069 237 I CB 1.561 39.577 38.000 0.027 0.000 1.300 237 I HN 0.563 nan 8.210 nan 0.000 0.518 238 S N 1.921 117.625 115.700 0.008 0.000 2.566 238 S HA 0.092 4.564 4.470 0.003 0.000 0.280 238 S C 1.013 175.610 174.600 -0.005 0.000 1.343 238 S CA -0.528 57.669 58.200 -0.006 0.000 1.036 238 S CB 1.316 64.512 63.200 -0.007 0.000 0.866 238 S HN 0.548 nan 8.310 nan 0.000 0.526 239 V N 3.000 122.901 119.914 -0.022 0.000 2.343 239 V HA -0.184 3.938 4.120 0.003 0.000 0.247 239 V C 2.937 179.036 176.094 0.008 0.000 1.051 239 V CA 2.339 64.634 62.300 -0.009 0.000 1.036 239 V CB -1.836 29.972 31.823 -0.026 0.000 0.654 239 V HN 1.038 nan 8.190 nan 0.000 0.451 240 A N -0.091 122.730 122.820 0.003 0.000 1.877 240 A HA -0.247 4.074 4.320 0.003 0.000 0.216 240 A C 2.023 179.612 177.584 0.008 0.000 1.186 240 A CA 2.044 54.085 52.037 0.007 0.000 0.620 240 A CB -0.648 18.355 19.000 0.004 0.000 0.822 240 A HN 0.526 nan 8.150 nan 0.000 0.443 241 D N -0.523 119.882 120.400 0.008 0.000 2.144 241 D HA -0.110 4.532 4.640 0.003 0.000 0.199 241 D C 1.833 178.142 176.300 0.015 0.000 0.984 241 D CA 1.087 55.093 54.000 0.011 0.000 0.834 241 D CB -0.379 40.428 40.800 0.012 0.000 0.955 241 D HN 0.315 nan 8.370 nan 0.000 0.465 242 L N 0.976 122.209 121.223 0.016 0.000 2.017 242 L HA -0.135 4.207 4.340 0.003 0.000 0.208 242 L C 2.284 179.164 176.870 0.017 0.000 1.073 242 L CA 1.668 56.520 54.840 0.021 0.000 0.745 242 L CB -0.472 41.602 42.059 0.025 0.000 0.894 242 L HN -0.180 nan 8.230 nan 0.000 0.432 243 R N -0.949 119.558 120.500 0.013 0.000 2.081 243 R HA -0.123 4.218 4.340 0.003 0.000 0.235 243 R C 2.140 178.445 176.300 0.008 0.000 1.131 243 R CA 2.123 58.227 56.100 0.007 0.000 0.960 243 R CB -0.942 29.360 30.300 0.003 0.000 0.856 243 R HN 0.434 nan 8.270 nan 0.000 0.436 244 T N -0.192 114.368 114.554 0.010 0.000 2.684 244 T HA -0.129 4.223 4.350 0.003 0.000 0.267 244 T C 1.761 176.470 174.700 0.016 0.000 1.036 244 T CA 1.705 63.812 62.100 0.012 0.000 1.148 244 T CB -0.294 68.581 68.868 0.011 0.000 0.863 244 T HN 0.034 nan 8.240 nan 0.000 0.436 245 V N 1.446 121.370 119.914 0.017 0.000 2.358 245 V HA -0.095 4.027 4.120 0.003 0.000 0.246 245 V C 2.498 178.605 176.094 0.023 0.000 1.047 245 V CA 1.415 63.727 62.300 0.020 0.000 1.035 245 V CB -0.723 31.114 31.823 0.022 0.000 0.658 245 V HN 0.431 nan 8.190 nan 0.000 0.452 246 L N -0.302 120.934 121.223 0.022 0.000 2.083 246 L HA -0.174 4.167 4.340 0.003 0.000 0.209 246 L C 2.631 179.526 176.870 0.041 0.000 1.083 246 L CA 1.907 56.761 54.840 0.024 0.000 0.752 246 L CB -1.060 41.003 42.059 0.007 0.000 0.899 246 L HN 0.343 nan 8.230 nan 0.000 0.433 247 T N 0.186 114.760 114.554 0.033 0.000 2.746 247 T HA -0.135 4.217 4.350 0.003 0.000 0.267 247 T C 1.938 176.680 174.700 0.069 0.000 1.039 247 T CA 1.301 63.433 62.100 0.054 0.000 1.142 247 T CB -0.187 68.698 68.868 0.030 0.000 0.866 247 T HN 0.186 nan 8.240 nan 0.000 0.444 248 I N 0.680 121.274 120.570 0.040 0.000 2.208 248 I HA -0.150 4.022 4.170 0.003 0.000 0.245 248 I C 2.174 178.306 176.117 0.025 0.000 1.097 248 I CA 1.294 62.610 61.300 0.027 0.000 1.363 248 I CB -0.331 37.678 38.000 0.016 0.000 1.051 248 I HN 0.202 nan 8.210 nan 0.000 0.413 249 L N -0.443 120.800 121.223 0.033 0.000 2.217 249 L HA -0.215 4.127 4.340 0.003 0.000 0.211 249 L C 2.576 179.470 176.870 0.040 0.000 1.107 249 L CA 0.951 55.803 54.840 0.019 0.000 0.783 249 L CB -0.653 41.412 42.059 0.011 0.000 0.919 249 L HN 0.315 nan 8.230 nan 0.000 0.442 250 H N 0.428 119.482 119.070 -0.026 0.000 2.428 250 H HA -0.066 4.492 4.556 0.003 0.000 0.296 250 H C 1.374 176.687 175.328 -0.025 0.000 1.062 250 H CA 0.660 56.692 56.048 -0.026 0.000 1.350 250 H CB 0.110 29.860 29.762 -0.020 0.000 1.403 250 H HN 0.457 nan 8.280 nan 0.000 0.533 251 Q N 0.000 119.751 119.800 -0.081 0.000 2.315 251 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 251 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 251 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481