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 2hr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGM VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 V N 0.776 120.705 119.914 0.025 0.000 3.096 2 V HA 0.771 4.895 4.120 0.006 0.000 0.319 2 V C -0.926 175.091 176.094 -0.128 0.000 1.103 2 V CA -0.980 61.286 62.300 -0.057 0.000 1.016 2 V CB 2.439 34.215 31.823 -0.079 0.000 1.090 2 V HN 0.165 nan 8.190 nan 0.000 0.449 3 L N 1.896 122.995 121.223 -0.206 0.000 2.333 3 L HA 0.596 4.940 4.340 0.006 0.000 0.280 3 L C -1.492 175.222 176.870 -0.260 0.000 1.004 3 L CA -0.086 54.638 54.840 -0.192 0.000 0.820 3 L CB 1.208 43.144 42.059 -0.205 0.000 1.247 3 L HN 0.524 nan 8.230 nan 0.000 0.416 4 Y N 5.005 125.305 120.300 0.000 0.000 2.331 4 Y HA 0.485 5.038 4.550 0.004 0.000 0.338 4 Y C -0.664 175.239 175.900 0.006 0.000 0.976 4 Y CA -0.124 58.016 58.100 0.067 0.000 1.137 4 Y CB 1.148 39.669 38.460 0.102 0.000 1.172 4 Y HN 0.441 nan 8.280 nan 0.000 0.478 5 F N 4.840 124.957 119.950 0.278 0.000 2.390 5 F HA 0.455 4.986 4.527 0.008 0.000 0.361 5 F C -0.128 175.745 175.800 0.121 0.000 1.124 5 F CA -0.551 57.570 58.000 0.201 0.000 1.149 5 F CB 0.347 39.421 39.000 0.123 0.000 1.160 5 F HN 0.235 nan 8.300 nan 0.000 0.501 6 I N 2.913 123.624 120.570 0.235 0.000 2.436 6 I HA 0.440 4.614 4.170 0.006 0.000 0.289 6 I C 0.533 176.685 176.117 0.059 0.000 1.010 6 I CA -0.810 60.564 61.300 0.123 0.000 1.098 6 I CB 1.741 39.794 38.000 0.090 0.000 1.266 6 I HN 0.610 nan 8.210 nan 0.000 0.434 7 G N 5.322 114.154 108.800 0.053 0.000 2.444 7 G HA2 0.455 4.418 3.960 0.006 0.000 0.268 7 G HA3 0.455 4.418 3.960 0.006 0.000 0.268 7 G C 0.439 175.366 174.900 0.045 0.000 1.203 7 G CA -0.413 44.712 45.100 0.042 0.000 0.835 7 G HN 0.684 nan 8.290 nan 0.000 0.543 8 L N 1.628 122.877 121.223 0.042 0.000 2.585 8 L HA 0.312 4.655 4.340 0.006 0.000 0.226 8 L C 1.591 178.510 176.870 0.081 0.000 1.113 8 L CA 0.673 55.552 54.840 0.065 0.000 0.876 8 L CB -0.578 41.535 42.059 0.091 0.000 1.072 8 L HN 0.987 nan 8.230 nan 0.000 0.468 9 G N 0.049 108.899 108.800 0.084 0.000 2.512 9 G HA2 -0.247 3.716 3.960 0.006 0.000 0.210 9 G HA3 -0.247 3.716 3.960 0.006 0.000 0.210 9 G C 0.010 174.977 174.900 0.111 0.000 1.295 9 G CA -0.203 44.954 45.100 0.095 0.000 0.934 9 G HN -0.005 nan 8.290 nan 0.000 0.554 10 L N -2.026 119.273 121.223 0.127 0.000 2.262 10 L HA 0.357 4.701 4.340 0.006 0.000 0.197 10 L C 2.288 179.293 176.870 0.225 0.000 1.073 10 L CA 1.284 56.217 54.840 0.156 0.000 0.800 10 L CB -0.258 41.882 42.059 0.135 0.000 0.987 10 L HN 0.552 nan 8.230 nan 0.000 0.470 11 Y N 0.261 120.592 120.300 0.052 0.000 2.447 11 Y HA 0.115 4.668 4.550 0.006 0.000 0.286 11 Y C 0.716 176.638 175.900 0.036 0.000 1.153 11 Y CA 0.021 58.147 58.100 0.042 0.000 1.241 11 Y CB 0.262 38.740 38.460 0.030 0.000 1.284 11 Y HN 0.350 nan 8.280 nan 0.000 0.520 12 D N -1.649 118.763 120.400 0.021 0.000 2.712 12 D HA 0.196 4.840 4.640 0.006 0.000 0.252 12 D C 0.422 176.722 176.300 0.000 0.000 1.123 12 D CA -0.264 53.687 54.000 -0.081 0.000 1.109 12 D CB 0.269 41.030 40.800 -0.065 0.000 1.313 12 D HN 0.023 nan 8.370 nan 0.000 0.629 13 E N -1.006 119.188 120.200 -0.009 0.000 2.347 13 E HA 0.013 4.366 4.350 0.006 0.000 0.196 13 E C 1.293 177.911 176.600 0.031 0.000 1.008 13 E CA 0.524 56.933 56.400 0.015 0.000 0.852 13 E CB -0.191 29.510 29.700 0.002 0.000 0.783 13 E HN 0.200 nan 8.360 nan 0.000 0.505 14 R N 0.835 121.357 120.500 0.038 0.000 2.310 14 R HA 0.081 4.424 4.340 0.006 0.000 0.202 14 R C 0.294 176.627 176.300 0.054 0.000 0.933 14 R CA 0.358 56.483 56.100 0.042 0.000 1.054 14 R CB -0.035 30.291 30.300 0.043 0.000 0.985 14 R HN 0.208 nan 8.270 nan 0.000 0.489 15 D N 0.891 121.331 120.400 0.067 0.000 2.363 15 D HA 0.009 4.653 4.640 0.006 0.000 0.226 15 D C 0.858 177.200 176.300 0.069 0.000 1.020 15 D CA 0.192 54.238 54.000 0.077 0.000 0.892 15 D CB 0.351 41.212 40.800 0.100 0.000 0.900 15 D HN 0.204 nan 8.370 nan 0.000 0.531 16 I N 1.560 122.165 120.570 0.059 0.000 2.720 16 I HA -0.001 4.172 4.170 0.006 0.000 0.287 16 I C 0.807 176.953 176.117 0.048 0.000 1.090 16 I CA -0.293 61.039 61.300 0.054 0.000 1.384 16 I CB 0.999 39.026 38.000 0.045 0.000 1.420 16 I HN -0.082 nan 8.210 nan 0.000 0.575 17 T N 3.115 117.699 114.554 0.050 0.000 2.828 17 T HA 0.156 4.509 4.350 0.006 0.000 0.290 17 T C 1.161 175.879 174.700 0.029 0.000 1.019 17 T CA -0.727 61.400 62.100 0.045 0.000 1.031 17 T CB 1.552 70.455 68.868 0.058 0.000 1.001 17 T HN 0.436 nan 8.240 nan 0.000 0.531 18 V N 1.626 121.554 119.914 0.025 0.000 2.332 18 V HA -0.133 3.990 4.120 0.006 0.000 0.248 18 V C 2.881 178.976 176.094 0.002 0.000 1.055 18 V CA 2.294 64.601 62.300 0.012 0.000 1.038 18 V CB -0.873 30.957 31.823 0.013 0.000 0.651 18 V HN 1.043 nan 8.190 nan 0.000 0.450 19 K N 0.066 120.471 120.400 0.008 0.000 2.103 19 K HA -0.166 4.157 4.320 0.006 0.000 0.207 19 K C 2.102 178.686 176.600 -0.027 0.000 1.048 19 K CA 1.709 57.992 56.287 -0.006 0.000 0.930 19 K CB -0.559 31.951 32.500 0.016 0.000 0.716 19 K HN 0.508 nan 8.250 nan 0.000 0.444 20 G N 1.459 110.256 108.800 -0.006 0.000 2.408 20 G HA2 -0.231 3.732 3.960 0.006 0.000 0.217 20 G HA3 -0.231 3.732 3.960 0.006 0.000 0.217 20 G C 1.388 176.266 174.900 -0.035 0.000 1.150 20 G CA 0.661 45.752 45.100 -0.015 0.000 0.776 20 G HN 0.294 nan 8.290 nan 0.000 0.542 21 L N 0.759 121.969 121.223 -0.022 0.000 2.027 21 L HA 0.051 4.395 4.340 0.006 0.000 0.206 21 L C 2.740 179.581 176.870 -0.048 0.000 1.074 21 L CA 1.880 56.705 54.840 -0.025 0.000 0.745 21 L CB -0.612 41.441 42.059 -0.010 0.000 0.898 21 L HN 0.301 nan 8.230 nan 0.000 0.433 22 E N -0.105 120.063 120.200 -0.053 0.000 2.058 22 E HA -0.254 4.100 4.350 0.006 0.000 0.194 22 E C 2.232 178.765 176.600 -0.111 0.000 0.997 22 E CA 1.607 57.967 56.400 -0.067 0.000 0.801 22 E CB -0.323 29.343 29.700 -0.057 0.000 0.746 22 E HN 0.448 nan 8.360 nan 0.000 0.450 23 I N 1.398 121.869 120.570 -0.165 0.000 2.179 23 I HA -0.238 3.935 4.170 0.006 0.000 0.242 23 I C 2.640 178.603 176.117 -0.256 0.000 1.088 23 I CA 1.218 62.331 61.300 -0.312 0.000 1.357 23 I CB -1.499 36.208 38.000 -0.490 0.000 1.051 23 I HN 0.005 nan 8.210 nan 0.000 0.409 24 A N 0.968 123.694 122.820 -0.157 0.000 1.883 24 A HA -0.233 4.090 4.320 0.006 0.000 0.217 24 A C 2.370 179.913 177.584 -0.068 0.000 1.186 24 A CA 1.739 53.725 52.037 -0.085 0.000 0.624 24 A CB -0.613 18.364 19.000 -0.037 0.000 0.822 24 A HN 0.357 nan 8.150 nan 0.000 0.444 25 K N -0.210 120.151 120.400 -0.065 0.000 2.103 25 K HA -0.151 4.173 4.320 0.006 0.000 0.207 25 K C 1.586 178.150 176.600 -0.061 0.000 1.048 25 K CA 1.691 57.946 56.287 -0.055 0.000 0.930 25 K CB -0.164 32.308 32.500 -0.046 0.000 0.716 25 K HN 0.445 nan 8.250 nan 0.000 0.444 26 K N -0.041 120.315 120.400 -0.074 0.000 2.487 26 K HA 0.065 4.389 4.320 0.006 0.000 0.192 26 K C 0.341 176.911 176.600 -0.050 0.000 1.027 26 K CA -0.147 56.102 56.287 -0.064 0.000 1.054 26 K CB 0.154 32.613 32.500 -0.069 0.000 0.824 26 K HN 0.067 nan 8.250 nan 0.000 0.510 27 C N 1.828 121.098 119.300 -0.050 0.000 2.534 27 C HA 0.101 4.564 4.460 0.006 0.000 0.385 27 C C 1.701 176.655 174.990 -0.060 0.000 1.264 27 C CA -0.800 58.213 59.018 -0.009 0.000 2.342 27 C CB 0.712 28.471 27.740 0.032 0.000 2.564 27 C HN 0.501 nan 8.230 nan 0.000 0.603 28 D N 0.050 120.410 120.400 -0.066 0.000 2.110 28 D HA -0.010 4.634 4.640 0.006 0.000 0.202 28 D C -0.258 175.737 176.300 -0.509 0.000 0.975 28 D CA 1.759 55.596 54.000 -0.271 0.000 0.839 28 D CB 0.064 40.739 40.800 -0.208 0.000 0.996 28 D HN 0.596 nan 8.370 nan 0.000 0.464 29 Y N -0.409 119.881 120.300 -0.015 0.000 2.485 29 Y HA 0.447 4.998 4.550 0.000 0.000 0.345 29 Y C -0.202 175.637 175.900 -0.101 0.000 0.998 29 Y CA -0.913 57.125 58.100 -0.103 0.000 1.059 29 Y CB 2.411 40.819 38.460 -0.086 0.000 1.234 29 Y HN -0.389 nan 8.280 nan 0.000 0.461 30 V N 4.363 124.219 119.914 -0.097 0.000 2.482 30 V HA 0.417 4.541 4.120 0.006 0.000 0.295 30 V C -0.987 175.006 176.094 -0.169 0.000 1.026 30 V CA -1.013 61.262 62.300 -0.042 0.000 0.856 30 V CB 0.780 32.596 31.823 -0.011 0.000 1.001 30 V HN 0.522 nan 8.190 nan 0.000 0.424 31 F N 2.523 122.575 119.950 0.170 0.000 2.483 31 F HA 0.923 5.452 4.527 0.003 0.000 0.329 31 F C 0.493 176.420 175.800 0.212 0.000 1.064 31 F CA -0.523 57.607 58.000 0.217 0.000 0.986 31 F CB 2.064 41.218 39.000 0.257 0.000 1.218 31 F HN 0.586 nan 8.300 nan 0.000 0.484 32 A N 1.344 124.367 122.820 0.339 0.000 2.604 32 A HA 0.732 5.056 4.320 0.006 0.000 0.295 32 A C -1.620 175.880 177.584 -0.140 0.000 1.067 32 A CA -0.815 51.171 52.037 -0.084 0.000 0.683 32 A CB 1.702 20.605 19.000 -0.162 0.000 1.281 32 A HN 0.729 nan 8.150 nan 0.000 0.407 33 E N -0.451 119.427 120.200 -0.536 0.000 2.312 33 E HA 0.778 5.131 4.350 0.006 0.000 0.267 33 E C -1.454 174.681 176.600 -0.776 0.000 0.894 33 E CA -0.560 55.646 56.400 -0.322 0.000 0.773 33 E CB 1.242 30.894 29.700 -0.081 0.000 1.241 33 E HN 0.328 nan 8.360 nan 0.000 0.432 34 F N 1.400 121.359 119.950 0.015 0.000 2.777 34 F HA 0.223 4.753 4.527 0.006 0.000 0.361 34 F C -0.098 175.719 175.800 0.029 0.000 1.254 34 F CA -0.668 57.324 58.000 -0.014 0.000 1.181 34 F CB 0.172 39.196 39.000 0.040 0.000 1.082 34 F HN 0.601 nan 8.300 nan 0.000 0.510 35 Y N -2.035 118.353 120.300 0.146 0.000 2.503 35 Y HA 0.099 4.652 4.550 0.005 0.000 0.277 35 Y C 2.171 178.096 175.900 0.041 0.000 1.102 35 Y CA 0.848 59.005 58.100 0.095 0.000 1.261 35 Y CB -1.357 37.156 38.460 0.089 0.000 1.096 35 Y HN 0.055 nan 8.280 nan 0.000 0.546 36 T N -1.203 113.172 114.554 -0.297 0.000 2.821 36 T HA 0.119 4.472 4.350 0.006 0.000 0.267 36 T C 0.736 175.394 174.700 -0.071 0.000 1.046 36 T CA 0.787 62.780 62.100 -0.178 0.000 1.139 36 T CB -0.759 67.875 68.868 -0.390 0.000 0.871 36 T HN 0.543 nan 8.240 nan 0.000 0.454 37 S N -0.733 114.949 115.700 -0.029 0.000 2.615 37 S HA 0.638 5.112 4.470 0.006 0.000 0.268 37 S C -1.658 173.028 174.600 0.144 0.000 1.146 37 S CA -1.297 56.934 58.200 0.051 0.000 0.818 37 S CB 1.150 64.389 63.200 0.064 0.000 1.111 37 S HN 0.290 nan 8.310 nan 0.000 0.465 38 L N 1.285 122.624 121.223 0.194 0.000 2.362 38 L HA 0.570 4.913 4.340 0.006 0.000 0.271 38 L C -0.298 176.692 176.870 0.200 0.000 1.002 38 L CA -0.999 53.977 54.840 0.228 0.000 0.818 38 L CB 1.971 44.183 42.059 0.255 0.000 1.298 38 L HN 0.651 nan 8.230 nan 0.000 0.420 39 M N 2.474 122.135 119.600 0.101 0.000 2.497 39 M HA 0.199 4.683 4.480 0.006 0.000 0.336 39 M C 0.883 177.120 176.300 -0.104 0.000 1.378 39 M CA -0.170 55.141 55.300 0.019 0.000 1.375 39 M CB 0.650 33.242 32.600 -0.014 0.000 1.337 39 M HN 0.788 nan 8.290 nan 0.000 0.461 40 A N 2.666 125.442 122.820 -0.073 0.000 2.019 40 A HA 0.035 4.359 4.320 0.006 0.000 0.219 40 A C 1.937 179.250 177.584 -0.451 0.000 1.164 40 A CA 1.750 53.695 52.037 -0.154 0.000 0.644 40 A CB -0.560 18.422 19.000 -0.028 0.000 0.805 40 A HN 0.883 nan 8.150 nan 0.000 0.449 41 G N -2.063 106.066 108.800 -1.119 0.000 3.026 41 G HA2 0.350 4.313 3.960 0.006 0.000 0.208 41 G HA3 0.350 4.313 3.960 0.006 0.000 0.208 41 G C 0.436 174.970 174.900 -0.610 0.000 1.169 41 G CA 1.103 45.282 45.100 -1.534 0.000 0.788 41 G HN 0.532 nan 8.290 nan 0.000 0.533 42 T N -1.315 113.007 114.554 -0.386 0.000 2.645 42 T HA 0.606 4.959 4.350 0.006 0.000 0.300 42 T C -0.922 173.664 174.700 -0.190 0.000 1.210 42 T CA 0.315 62.279 62.100 -0.227 0.000 1.034 42 T CB 1.363 70.126 68.868 -0.174 0.000 1.537 42 T HN 0.297 nan 8.240 nan 0.000 0.492 43 T N -0.040 114.421 114.554 -0.155 0.000 2.883 43 T HA 0.541 4.894 4.350 0.006 0.000 0.296 43 T C 0.719 175.325 174.700 -0.158 0.000 1.117 43 T CA -0.632 61.372 62.100 -0.160 0.000 1.006 43 T CB 1.201 70.006 68.868 -0.106 0.000 1.191 43 T HN 0.428 nan 8.240 nan 0.000 0.508 44 L N 1.607 122.724 121.223 -0.176 0.000 2.201 44 L HA 0.260 4.603 4.340 0.006 0.000 0.212 44 L C 2.306 179.153 176.870 -0.039 0.000 1.105 44 L CA 2.483 57.254 54.840 -0.116 0.000 0.775 44 L CB -1.244 40.759 42.059 -0.094 0.000 0.913 44 L HN 0.987 nan 8.230 nan 0.000 0.440 45 G N -0.757 108.016 108.800 -0.045 0.000 2.402 45 G HA2 -0.204 3.759 3.960 0.006 0.000 0.216 45 G HA3 -0.204 3.759 3.960 0.006 0.000 0.216 45 G C 1.716 176.604 174.900 -0.021 0.000 1.162 45 G CA 0.529 45.614 45.100 -0.025 0.000 0.777 45 G HN 0.402 nan 8.290 nan 0.000 0.539 46 R N -0.187 120.293 120.500 -0.033 0.000 2.115 46 R HA 0.165 4.508 4.340 0.006 0.000 0.226 46 R C 2.495 178.788 176.300 -0.011 0.000 1.100 46 R CA 0.636 56.720 56.100 -0.025 0.000 0.980 46 R CB -0.315 29.962 30.300 -0.038 0.000 0.875 46 R HN 0.359 nan 8.270 nan 0.000 0.445 47 I N 1.045 121.612 120.570 -0.006 0.000 2.202 47 I HA -0.284 3.889 4.170 0.006 0.000 0.242 47 I C 2.438 178.571 176.117 0.027 0.000 1.091 47 I CA 1.447 62.762 61.300 0.026 0.000 1.368 47 I CB -0.251 37.791 38.000 0.069 0.000 1.058 47 I HN 0.214 nan 8.210 nan 0.000 0.410 48 Q N 0.378 120.192 119.800 0.023 0.000 2.124 48 Q HA -0.223 4.120 4.340 0.006 0.000 0.202 48 Q C 2.296 178.298 176.000 0.004 0.000 0.977 48 Q CA 1.308 57.121 55.803 0.017 0.000 0.850 48 Q CB -0.007 28.740 28.738 0.014 0.000 0.901 48 Q HN 0.229 nan 8.270 nan 0.000 0.429 49 K N 0.656 121.056 120.400 -0.001 0.000 2.057 49 K HA -0.147 4.176 4.320 0.006 0.000 0.206 49 K C 2.038 178.635 176.600 -0.004 0.000 1.050 49 K CA 0.744 57.028 56.287 -0.005 0.000 0.935 49 K CB -0.351 32.145 32.500 -0.007 0.000 0.715 49 K HN 0.157 nan 8.250 nan 0.000 0.439 50 L N 1.440 122.663 121.223 0.000 0.000 2.012 50 L HA -0.168 4.175 4.340 0.006 0.000 0.210 50 L C 2.071 178.940 176.870 -0.001 0.000 1.073 50 L CA 1.552 56.392 54.840 0.001 0.000 0.748 50 L CB -0.393 41.670 42.059 0.007 0.000 0.891 50 L HN 0.082 nan 8.230 nan 0.000 0.431 51 I N 0.048 120.619 120.570 0.002 0.000 2.353 51 I HA 0.057 4.230 4.170 0.006 0.000 0.248 51 I C 1.717 177.825 176.117 -0.014 0.000 1.119 51 I CA 1.215 62.512 61.300 -0.005 0.000 1.417 51 I CB -1.898 36.103 38.000 0.002 0.000 1.078 51 I HN 0.509 nan 8.210 nan 0.000 0.421 52 G N 2.405 111.197 108.800 -0.012 0.000 2.248 52 G HA2 -0.241 3.723 3.960 0.006 0.000 0.263 52 G HA3 -0.241 3.723 3.960 0.006 0.000 0.263 52 G C 0.109 174.992 174.900 -0.027 0.000 1.082 52 G CA -0.012 45.077 45.100 -0.019 0.000 0.863 52 G HN 0.418 nan 8.290 nan 0.000 0.495 53 K N -0.766 119.620 120.400 -0.024 0.000 2.551 53 K HA 0.385 4.708 4.320 0.006 0.000 0.269 53 K C -0.613 175.970 176.600 -0.027 0.000 0.949 53 K CA -1.091 55.174 56.287 -0.037 0.000 0.849 53 K CB 2.133 34.604 32.500 -0.048 0.000 1.411 53 K HN 0.145 nan 8.250 nan 0.000 0.432 54 E N 2.461 122.639 120.200 -0.037 0.000 2.324 54 E HA 0.132 4.486 4.350 0.006 0.000 0.271 54 E C -0.941 175.640 176.600 -0.032 0.000 1.028 54 E CA 0.040 56.425 56.400 -0.025 0.000 0.890 54 E CB 0.357 30.041 29.700 -0.027 0.000 1.004 54 E HN 0.324 nan 8.360 nan 0.000 0.431 55 I N 5.188 125.758 120.570 -0.001 0.000 2.339 55 I HA 0.295 4.469 4.170 0.006 0.000 0.290 55 I C 0.344 176.477 176.117 0.026 0.000 0.994 55 I CA -0.752 60.555 61.300 0.012 0.000 1.191 55 I CB 1.340 39.388 38.000 0.079 0.000 1.343 55 I HN 0.436 nan 8.210 nan 0.000 0.458 56 R N 6.209 126.687 120.500 -0.036 0.000 2.221 56 R HA 0.491 4.834 4.340 0.006 0.000 0.327 56 R C -1.231 175.179 176.300 0.183 0.000 1.033 56 R CA -0.479 55.639 56.100 0.031 0.000 0.887 56 R CB 1.133 31.385 30.300 -0.079 0.000 1.057 56 R HN 0.436 nan 8.270 nan 0.000 0.455 57 V N 6.911 126.951 119.914 0.211 0.000 2.461 57 V HA 0.251 4.375 4.120 0.006 0.000 0.275 57 V C 0.250 176.512 176.094 0.281 0.000 1.047 57 V CA -0.464 61.999 62.300 0.272 0.000 0.955 57 V CB 1.235 33.234 31.823 0.293 0.000 0.988 57 V HN 0.667 nan 8.190 nan 0.000 0.471 58 L N 4.527 125.946 121.223 0.327 0.000 2.325 58 L HA 0.559 4.902 4.340 0.006 0.000 0.278 58 L C 0.648 177.713 176.870 0.325 0.000 1.023 58 L CA -0.203 54.825 54.840 0.314 0.000 0.811 58 L CB 2.050 44.324 42.059 0.358 0.000 1.249 58 L HN 0.796 nan 8.230 nan 0.000 0.431 59 S N 1.967 117.804 115.700 0.229 0.000 2.632 59 S HA 0.257 4.731 4.470 0.006 0.000 0.267 59 S C 1.063 175.697 174.600 0.057 0.000 1.276 59 S CA -0.561 57.740 58.200 0.168 0.000 0.998 59 S CB 1.292 64.537 63.200 0.075 0.000 0.953 59 S HN 0.760 nan 8.310 nan 0.000 0.547 60 R N 0.529 120.837 120.500 -0.320 0.000 2.103 60 R HA -0.176 4.168 4.340 0.006 0.000 0.242 60 R C 2.059 178.157 176.300 -0.337 0.000 1.142 60 R CA 1.941 57.462 56.100 -0.966 0.000 0.960 60 R CB -0.475 29.195 30.300 -1.050 0.000 0.858 60 R HN 0.913 nan 8.270 nan 0.000 0.439 61 E N 0.128 120.225 120.200 -0.172 0.000 2.072 61 E HA -0.183 4.170 4.350 0.006 0.000 0.191 61 E C 1.334 177.923 176.600 -0.019 0.000 0.985 61 E CA 1.417 57.770 56.400 -0.079 0.000 0.801 61 E CB -0.014 29.655 29.700 -0.052 0.000 0.750 61 E HN 0.396 nan 8.360 nan 0.000 0.452 62 D N 0.145 120.556 120.400 0.018 0.000 2.116 62 D HA -0.171 4.472 4.640 0.006 0.000 0.193 62 D C 2.065 178.411 176.300 0.077 0.000 0.998 62 D CA 1.255 55.285 54.000 0.049 0.000 0.836 62 D CB -0.221 40.634 40.800 0.091 0.000 0.951 62 D HN 0.109 nan 8.370 nan 0.000 0.449 63 V N 1.190 121.194 119.914 0.150 0.000 2.231 63 V HA -0.195 3.928 4.120 0.006 0.000 0.240 63 V C 2.382 178.545 176.094 0.115 0.000 1.039 63 V CA 1.635 64.068 62.300 0.222 0.000 0.998 63 V CB -0.610 31.428 31.823 0.359 0.000 0.639 63 V HN 0.138 nan 8.190 nan 0.000 0.451 64 E N -0.219 120.017 120.200 0.061 0.000 2.130 64 E HA -0.274 4.080 4.350 0.006 0.000 0.196 64 E C 2.022 178.628 176.600 0.009 0.000 0.998 64 E CA 1.743 58.154 56.400 0.018 0.000 0.806 64 E CB -0.147 29.546 29.700 -0.011 0.000 0.738 64 E HN 0.435 nan 8.360 nan 0.000 0.459 65 L N 0.262 121.488 121.223 0.007 0.000 2.253 65 L HA 0.092 4.435 4.340 0.006 0.000 0.205 65 L C 0.580 177.454 176.870 0.006 0.000 1.078 65 L CA 1.115 55.955 54.840 -0.001 0.000 0.805 65 L CB 0.510 42.561 42.059 -0.013 0.000 0.963 65 L HN -0.075 nan 8.230 nan 0.000 0.459 66 N N -1.151 117.556 118.700 0.012 0.000 2.433 66 N HA 0.048 4.791 4.740 0.006 0.000 0.270 66 N C 0.783 176.272 175.510 -0.035 0.000 1.354 66 N CA -0.063 52.978 53.050 -0.015 0.000 0.889 66 N CB 0.197 38.660 38.487 -0.040 0.000 1.285 66 N HN 0.166 nan 8.380 nan 0.000 0.503 67 F N 3.253 123.106 119.950 -0.162 0.000 2.161 67 F HA -0.187 4.344 4.527 0.008 0.000 0.300 67 F C 2.329 177.977 175.800 -0.253 0.000 1.089 67 F CA 1.655 59.501 58.000 -0.255 0.000 1.282 67 F CB 0.360 39.212 39.000 -0.248 0.000 1.010 67 F HN 0.126 nan 8.300 nan 0.000 0.485 68 E N -0.737 119.434 120.200 -0.048 0.000 2.418 68 E HA -0.154 4.199 4.350 0.006 0.000 0.197 68 E C 0.941 177.438 176.600 -0.172 0.000 1.026 68 E CA 0.981 57.314 56.400 -0.113 0.000 0.862 68 E CB -0.607 29.074 29.700 -0.032 0.000 0.799 68 E HN 0.493 nan 8.360 nan 0.000 0.518 69 N N 0.294 118.889 118.700 -0.175 0.000 2.348 69 N HA 0.191 4.935 4.740 0.006 0.000 0.183 69 N C 1.847 177.230 175.510 -0.211 0.000 1.094 69 N CA 0.278 53.233 53.050 -0.159 0.000 0.885 69 N CB 0.512 38.939 38.487 -0.101 0.000 1.065 69 N HN 0.256 nan 8.380 nan 0.000 0.472 70 I N -0.427 119.955 120.570 -0.314 0.000 3.039 70 I HA 0.032 4.206 4.170 0.006 0.000 0.270 70 I C 1.768 177.505 176.117 -0.633 0.000 1.150 70 I CA 0.400 61.484 61.300 -0.360 0.000 1.448 70 I CB 0.252 38.060 38.000 -0.319 0.000 1.197 70 I HN -0.194 nan 8.210 nan 0.000 0.450 71 V N 0.895 120.223 119.914 -0.977 0.000 2.484 71 V HA -0.019 4.104 4.120 0.006 0.000 0.236 71 V C 2.287 177.945 176.094 -0.726 0.000 1.062 71 V CA 0.758 62.310 62.300 -1.248 0.000 1.081 71 V CB -0.288 30.343 31.823 -1.986 0.000 0.751 71 V HN 0.236 nan 8.190 nan 0.000 0.484 72 L N 0.312 121.136 121.223 -0.666 0.000 2.051 72 L HA -0.180 4.163 4.340 0.006 0.000 0.214 72 L C 0.005 176.737 176.870 -0.230 0.000 1.076 72 L CA 2.000 56.624 54.840 -0.359 0.000 0.758 72 L CB -2.176 39.738 42.059 -0.241 0.000 0.890 72 L HN 0.347 nan 8.230 nan 0.000 0.433 73 P HA -0.226 nan 4.420 nan 0.000 0.214 73 P C 1.916 179.142 177.300 -0.123 0.000 1.169 73 P CA 1.543 64.553 63.100 -0.149 0.000 0.908 73 P CB -0.022 31.588 31.700 -0.151 0.000 0.791 74 L N -1.645 119.487 121.223 -0.151 0.000 2.261 74 L HA -0.147 4.197 4.340 0.006 0.000 0.216 74 L C 2.131 178.996 176.870 -0.008 0.000 1.114 74 L CA 1.197 55.972 54.840 -0.107 0.000 0.777 74 L CB -0.914 41.020 42.059 -0.208 0.000 0.910 74 L HN -0.028 nan 8.230 nan 0.000 0.440 75 A N -1.101 121.691 122.820 -0.047 0.000 2.251 75 A HA -0.003 4.321 4.320 0.006 0.000 0.209 75 A C 2.062 179.637 177.584 -0.015 0.000 1.187 75 A CA 0.343 52.370 52.037 -0.017 0.000 0.823 75 A CB -0.114 18.845 19.000 -0.070 0.000 0.846 75 A HN 0.139 nan 8.150 nan 0.000 0.486 76 K N -0.456 119.930 120.400 -0.023 0.000 2.243 76 K HA 0.006 4.329 4.320 0.006 0.000 0.201 76 K C 0.817 177.421 176.600 0.007 0.000 1.051 76 K CA 0.996 57.273 56.287 -0.016 0.000 0.970 76 K CB 0.271 32.754 32.500 -0.028 0.000 0.755 76 K HN 0.400 nan 8.250 nan 0.000 0.465 77 E N 0.214 120.429 120.200 0.025 0.000 2.759 77 E HA 0.168 4.522 4.350 0.006 0.000 0.220 77 E C -0.759 175.885 176.600 0.074 0.000 0.974 77 E CA -0.151 56.274 56.400 0.042 0.000 1.148 77 E CB 0.456 30.179 29.700 0.038 0.000 1.059 77 E HN 0.095 nan 8.360 nan 0.000 0.493 78 N N -0.378 118.378 118.700 0.093 0.000 2.972 78 N HA 0.229 4.973 4.740 0.006 0.000 0.262 78 N C -1.457 174.128 175.510 0.126 0.000 1.478 78 N CA -0.586 52.542 53.050 0.131 0.000 0.841 78 N CB 1.281 39.918 38.487 0.250 0.000 1.512 78 N HN -0.130 nan 8.380 nan 0.000 0.548 79 D N 1.131 121.618 120.400 0.144 0.000 2.427 79 D HA 0.370 5.013 4.640 0.006 0.000 0.226 79 D C -0.521 175.913 176.300 0.223 0.000 1.076 79 D CA -0.085 54.027 54.000 0.186 0.000 0.849 79 D CB 1.660 42.596 40.800 0.227 0.000 1.052 79 D HN 0.063 nan 8.370 nan 0.000 0.515 80 V N 1.203 121.250 119.914 0.222 0.000 2.630 80 V HA 0.785 4.908 4.120 0.006 0.000 0.305 80 V C 0.227 176.484 176.094 0.273 0.000 1.046 80 V CA -0.835 61.616 62.300 0.253 0.000 0.934 80 V CB 1.827 33.786 31.823 0.226 0.000 1.003 80 V HN 0.615 nan 8.190 nan 0.000 0.451 81 A N 3.375 126.364 122.820 0.281 0.000 2.342 81 A HA 0.836 5.159 4.320 0.006 0.000 0.323 81 A C -1.346 176.447 177.584 0.349 0.000 1.125 81 A CA -0.376 51.823 52.037 0.270 0.000 0.785 81 A CB 1.127 20.235 19.000 0.180 0.000 1.221 81 A HN 0.677 nan 8.150 nan 0.000 0.463 82 F N 3.414 123.411 119.950 0.079 0.000 2.403 82 F HA 0.596 5.127 4.527 0.006 0.000 0.355 82 F C -0.943 174.920 175.800 0.106 0.000 1.119 82 F CA -1.484 56.575 58.000 0.099 0.000 1.007 82 F CB 0.930 39.929 39.000 -0.002 0.000 1.194 82 F HN 0.449 nan 8.300 nan 0.000 0.443 83 L N 5.425 126.551 121.223 -0.161 0.000 2.307 83 L HA 0.634 4.977 4.340 0.006 0.000 0.282 83 L C 0.151 176.682 176.870 -0.566 0.000 1.051 83 L CA -0.581 54.105 54.840 -0.256 0.000 0.804 83 L CB 1.735 43.725 42.059 -0.114 0.000 1.197 83 L HN 0.718 nan 8.230 nan 0.000 0.431 84 T N 0.517 114.842 114.554 -0.382 0.000 2.916 84 T HA 0.583 4.936 4.350 0.006 0.000 0.305 84 T C -2.862 171.735 174.700 -0.172 0.000 1.119 84 T CA -2.098 59.773 62.100 -0.382 0.000 1.008 84 T CB 2.458 71.171 68.868 -0.257 0.000 1.129 84 T HN 0.141 nan 8.240 nan 0.000 0.480 85 P HA 0.478 nan 4.420 nan 0.000 0.273 85 P C 1.171 178.482 177.300 0.018 0.000 1.250 85 P CA 1.275 64.386 63.100 0.019 0.000 0.793 85 P CB 0.025 31.770 31.700 0.075 0.000 1.011 86 G N 0.500 109.338 108.800 0.064 0.000 2.574 86 G HA2 -0.215 3.748 3.960 0.006 0.000 0.286 86 G HA3 -0.215 3.748 3.960 0.006 0.000 0.286 86 G C -0.610 174.337 174.900 0.078 0.000 1.212 86 G CA 0.181 45.327 45.100 0.077 0.000 0.979 86 G HN 0.646 nan 8.290 nan 0.000 0.557 87 D N 1.558 122.013 120.400 0.092 0.000 2.192 87 D HA 0.625 5.269 4.640 0.006 0.000 0.246 87 D C -2.198 174.148 176.300 0.077 0.000 1.042 87 D CA -1.394 52.674 54.000 0.114 0.000 0.847 87 D CB 1.434 42.331 40.800 0.161 0.000 1.186 87 D HN 0.134 nan 8.370 nan 0.000 0.461 88 P HA 0.101 nan 4.420 nan 0.000 0.269 88 P C 0.247 177.541 177.300 -0.010 0.000 1.215 88 P CA -0.258 62.856 63.100 0.024 0.000 0.780 88 P CB 0.546 32.250 31.700 0.006 0.000 0.898 89 L N 0.797 122.005 121.223 -0.024 0.000 4.884 89 L HA -0.217 4.126 4.340 0.006 0.000 0.430 89 L C 1.405 178.250 176.870 -0.041 0.000 1.087 89 L CA 0.825 55.630 54.840 -0.057 0.000 1.033 89 L CB -2.376 39.607 42.059 -0.126 0.000 2.030 89 L HN 0.207 nan 8.230 nan 0.000 0.762 90 V N -0.990 118.908 119.914 -0.027 0.000 2.788 90 V HA 0.141 4.264 4.120 0.006 0.000 0.251 90 V C 1.652 177.695 176.094 -0.087 0.000 1.068 90 V CA 1.044 63.319 62.300 -0.042 0.000 1.090 90 V CB -0.112 31.735 31.823 0.041 0.000 0.710 90 V HN 0.517 nan 8.190 nan 0.000 0.467 91 A N 0.107 122.828 122.820 -0.165 0.000 2.404 91 A HA 0.315 4.639 4.320 0.006 0.000 0.273 91 A C 1.566 179.044 177.584 -0.176 0.000 1.144 91 A CA 0.400 52.271 52.037 -0.277 0.000 0.806 91 A CB 0.207 18.810 19.000 -0.662 0.000 1.080 91 A HN 0.347 nan 8.150 nan 0.000 0.509 92 T N 2.074 116.556 114.554 -0.121 0.000 2.594 92 T HA -0.270 4.083 4.350 0.006 0.000 0.266 92 T C 2.089 176.772 174.700 -0.028 0.000 1.070 92 T CA 2.843 64.904 62.100 -0.065 0.000 1.166 92 T CB -0.637 68.203 68.868 -0.047 0.000 0.862 92 T HN 1.025 nan 8.240 nan 0.000 0.436 93 T N -0.609 113.947 114.554 0.002 0.000 3.007 93 T HA -0.107 4.246 4.350 0.006 0.000 0.270 93 T C 1.607 176.388 174.700 0.135 0.000 1.107 93 T CA 1.117 63.257 62.100 0.066 0.000 1.118 93 T CB -0.429 68.504 68.868 0.109 0.000 0.889 93 T HN 0.399 nan 8.240 nan 0.000 0.506 94 H N 1.900 120.925 119.070 -0.075 0.000 2.389 94 H HA 0.342 4.902 4.556 0.007 0.000 0.299 94 H C 2.652 177.838 175.328 -0.237 0.000 1.081 94 H CA 0.887 56.855 56.048 -0.134 0.000 1.345 94 H CB -0.947 28.744 29.762 -0.119 0.000 1.393 94 H HN 0.543 nan 8.280 nan 0.000 0.520 95 A N 0.963 123.735 122.820 -0.079 0.000 1.908 95 A HA -0.221 4.103 4.320 0.006 0.000 0.218 95 A C 2.307 179.798 177.584 -0.155 0.000 1.181 95 A CA 1.814 53.757 52.037 -0.157 0.000 0.627 95 A CB -0.392 18.547 19.000 -0.101 0.000 0.818 95 A HN 0.441 nan 8.150 nan 0.000 0.445 96 E N 0.344 120.482 120.200 -0.104 0.000 2.209 96 E HA -0.184 4.170 4.350 0.006 0.000 0.196 96 E C 1.842 178.372 176.600 -0.118 0.000 0.993 96 E CA 1.071 57.417 56.400 -0.089 0.000 0.819 96 E CB -0.284 29.380 29.700 -0.060 0.000 0.745 96 E HN 0.698 nan 8.360 nan 0.000 0.477 97 L N -0.017 121.088 121.223 -0.196 0.000 2.191 97 L HA -0.140 4.203 4.340 0.006 0.000 0.212 97 L C 2.754 179.595 176.870 -0.050 0.000 1.103 97 L CA 0.985 55.671 54.840 -0.257 0.000 0.769 97 L CB -0.352 41.373 42.059 -0.556 0.000 0.908 97 L HN 0.031 nan 8.230 nan 0.000 0.438 98 R N 0.137 120.588 120.500 -0.082 0.000 2.115 98 R HA -0.077 4.267 4.340 0.006 0.000 0.230 98 R C 2.229 178.533 176.300 0.007 0.000 1.111 98 R CA 1.108 57.219 56.100 0.018 0.000 0.976 98 R CB -0.279 29.970 30.300 -0.085 0.000 0.870 98 R HN 0.379 nan 8.270 nan 0.000 0.445 99 I N 0.506 121.059 120.570 -0.029 0.000 2.315 99 I HA -0.254 3.920 4.170 0.006 0.000 0.248 99 I C 2.334 178.448 176.117 -0.004 0.000 1.117 99 I CA 1.311 62.598 61.300 -0.022 0.000 1.404 99 I CB -0.269 37.713 38.000 -0.031 0.000 1.071 99 I HN 0.134 nan 8.210 nan 0.000 0.419 100 R N 0.988 121.492 120.500 0.007 0.000 2.075 100 R HA -0.070 4.273 4.340 0.006 0.000 0.232 100 R C 2.523 178.850 176.300 0.045 0.000 1.126 100 R CA 1.372 57.490 56.100 0.030 0.000 0.963 100 R CB -0.491 29.844 30.300 0.059 0.000 0.858 100 R HN 0.331 nan 8.270 nan 0.000 0.435 101 A N 1.826 124.694 122.820 0.080 0.000 1.940 101 A HA -0.239 4.085 4.320 0.006 0.000 0.219 101 A C 2.111 179.698 177.584 0.005 0.000 1.176 101 A CA 1.624 53.697 52.037 0.060 0.000 0.631 101 A CB -0.391 18.674 19.000 0.108 0.000 0.814 101 A HN 0.251 nan 8.150 nan 0.000 0.446 102 K N -0.432 119.968 120.400 0.000 0.000 2.001 102 K HA -0.130 4.193 4.320 0.006 0.000 0.208 102 K C 2.234 178.823 176.600 -0.019 0.000 1.048 102 K CA 1.231 57.506 56.287 -0.021 0.000 0.932 102 K CB -0.241 32.245 32.500 -0.024 0.000 0.715 102 K HN 0.423 nan 8.250 nan 0.000 0.437 103 R N -0.039 120.453 120.500 -0.013 0.000 2.159 103 R HA -0.115 4.229 4.340 0.006 0.000 0.237 103 R C 2.015 178.305 176.300 -0.017 0.000 1.131 103 R CA 1.147 57.239 56.100 -0.014 0.000 0.982 103 R CB -0.278 30.016 30.300 -0.011 0.000 0.868 103 R HN 0.238 nan 8.270 nan 0.000 0.453 104 A N 0.295 123.105 122.820 -0.018 0.000 2.238 104 A HA 0.220 4.543 4.320 0.006 0.000 0.208 104 A C 1.347 178.913 177.584 -0.030 0.000 1.177 104 A CA 0.676 52.696 52.037 -0.028 0.000 0.804 104 A CB -0.048 18.930 19.000 -0.037 0.000 0.823 104 A HN 0.440 nan 8.150 nan 0.000 0.482 105 G N -1.250 107.534 108.800 -0.027 0.000 2.160 105 G HA2 -0.167 3.796 3.960 0.006 0.000 0.244 105 G HA3 -0.167 3.796 3.960 0.006 0.000 0.244 105 G C -0.007 174.873 174.900 -0.034 0.000 1.022 105 G CA 0.189 45.273 45.100 -0.027 0.000 0.741 105 G HN 0.858 nan 8.290 nan 0.000 0.508 106 V N 0.252 120.141 119.914 -0.042 0.000 2.483 106 V HA 0.481 4.604 4.120 0.006 0.000 0.295 106 V C 0.491 176.537 176.094 -0.080 0.000 1.035 106 V CA -0.904 61.363 62.300 -0.056 0.000 0.896 106 V CB 1.782 33.568 31.823 -0.062 0.000 0.986 106 V HN 0.390 nan 8.190 nan 0.000 0.447 107 E N 2.478 122.615 120.200 -0.106 0.000 2.283 107 E HA 0.521 4.874 4.350 0.006 0.000 0.278 107 E C -0.359 176.057 176.600 -0.307 0.000 1.027 107 E CA -0.233 56.041 56.400 -0.211 0.000 0.843 107 E CB 1.475 31.070 29.700 -0.176 0.000 1.062 107 E HN 0.813 nan 8.360 nan 0.000 0.401 108 S N 2.110 117.551 115.700 -0.432 0.000 2.526 108 S HA 0.599 5.073 4.470 0.006 0.000 0.293 108 S C -1.198 173.076 174.600 -0.544 0.000 1.092 108 S CA -0.866 57.143 58.200 -0.319 0.000 0.980 108 S CB 0.733 63.967 63.200 0.057 0.000 1.048 108 S HN 0.401 nan 8.310 nan 0.000 0.483 109 Y N 0.184 120.486 120.300 0.004 0.000 2.477 109 Y HA 0.596 5.149 4.550 0.004 0.000 0.347 109 Y C -0.462 175.559 175.900 0.200 0.000 0.981 109 Y CA -1.155 56.987 58.100 0.070 0.000 1.033 109 Y CB 2.018 40.486 38.460 0.014 0.000 1.245 109 Y HN 0.582 nan 8.280 nan 0.000 0.455 110 V N 4.844 124.923 119.914 0.275 0.000 2.394 110 V HA 0.392 4.515 4.120 0.006 0.000 0.282 110 V C -0.221 175.860 176.094 -0.021 0.000 1.031 110 V CA -0.670 61.696 62.300 0.110 0.000 0.881 110 V CB 1.233 32.990 31.823 -0.110 0.000 0.982 110 V HN 0.594 nan 8.190 nan 0.000 0.451 111 I N 5.304 125.878 120.570 0.006 0.000 2.371 111 I HA 0.365 4.539 4.170 0.006 0.000 0.282 111 I C 0.412 176.489 176.117 -0.066 0.000 1.031 111 I CA -0.533 60.770 61.300 0.005 0.000 1.180 111 I CB 0.502 38.561 38.000 0.098 0.000 1.336 111 I HN 0.632 nan 8.210 nan 0.000 0.467 112 H N 4.600 123.732 119.070 0.104 0.000 2.730 112 H HA 0.585 5.145 4.556 0.006 0.000 0.376 112 H C 0.081 175.451 175.328 0.069 0.000 1.299 112 H CA -0.101 55.994 56.048 0.079 0.000 1.447 112 H CB 1.224 31.024 29.762 0.064 0.000 1.493 112 H HN 0.683 nan 8.280 nan 0.000 0.619 113 A N 1.129 124.072 122.820 0.205 0.000 2.601 113 A HA 0.409 4.732 4.320 0.006 0.000 0.291 113 A C -2.838 174.820 177.584 0.123 0.000 1.075 113 A CA -1.516 50.600 52.037 0.133 0.000 0.671 113 A CB 0.819 19.880 19.000 0.101 0.000 1.277 113 A HN 0.348 nan 8.150 nan 0.000 0.417 114 P HA 0.218 nan 4.420 nan 0.000 0.264 114 P C -0.200 177.160 177.300 0.100 0.000 1.183 114 P CA 0.608 63.761 63.100 0.088 0.000 0.763 114 P CB 0.797 32.543 31.700 0.076 0.000 0.807 115 S N 2.396 118.159 115.700 0.106 0.000 2.648 115 S HA 0.374 4.848 4.470 0.006 0.000 0.305 115 S C 1.061 175.728 174.600 0.112 0.000 1.094 115 S CA -0.732 57.550 58.200 0.136 0.000 0.983 115 S CB 0.500 63.815 63.200 0.193 0.000 1.101 115 S HN 0.269 nan 8.310 nan 0.000 0.514 116 I N 2.367 123.003 120.570 0.110 0.000 2.493 116 I HA -0.037 4.137 4.170 0.006 0.000 0.254 116 I C 1.272 177.349 176.117 -0.067 0.000 1.160 116 I CA 1.407 62.713 61.300 0.010 0.000 1.445 116 I CB -0.998 37.012 38.000 0.016 0.000 1.086 116 I HN 0.786 nan 8.210 nan 0.000 0.433 117 Y N 1.215 121.532 120.300 0.029 0.000 2.165 117 Y HA -0.257 4.296 4.550 0.006 0.000 0.286 117 Y C 2.916 178.735 175.900 -0.136 0.000 1.155 117 Y CA 2.127 60.198 58.100 -0.048 0.000 1.164 117 Y CB -0.492 37.977 38.460 0.016 0.000 0.978 117 Y HN 0.310 nan 8.280 nan 0.000 0.513 118 S N -1.372 114.379 115.700 0.086 0.000 2.456 118 S HA 0.122 4.596 4.470 0.006 0.000 0.224 118 S C 2.122 176.708 174.600 -0.024 0.000 1.035 118 S CA 0.274 58.484 58.200 0.016 0.000 0.940 118 S CB -0.494 62.729 63.200 0.039 0.000 0.799 118 S HN 0.288 nan 8.310 nan 0.000 0.508 119 A N 2.310 125.119 122.820 -0.019 0.000 2.070 119 A HA 0.067 4.391 4.320 0.006 0.000 0.220 119 A C 2.288 179.830 177.584 -0.070 0.000 1.159 119 A CA 1.384 53.404 52.037 -0.029 0.000 0.656 119 A CB -1.125 17.868 19.000 -0.012 0.000 0.800 119 A HN 0.935 nan 8.150 nan 0.000 0.453 120 V N -2.074 117.758 119.914 -0.135 0.000 3.078 120 V HA -0.014 4.110 4.120 0.006 0.000 0.265 120 V C 2.084 178.115 176.094 -0.105 0.000 1.122 120 V CA 1.375 63.579 62.300 -0.160 0.000 1.141 120 V CB -1.758 29.884 31.823 -0.301 0.000 0.735 120 V HN 0.379 nan 8.190 nan 0.000 0.498 121 G N 0.519 109.267 108.800 -0.086 0.000 2.479 121 G HA2 -0.251 3.712 3.960 0.006 0.000 0.220 121 G HA3 -0.251 3.712 3.960 0.006 0.000 0.220 121 G C 1.448 176.294 174.900 -0.090 0.000 1.115 121 G CA 0.980 46.046 45.100 -0.056 0.000 0.757 121 G HN 0.603 nan 8.290 nan 0.000 0.560 122 I N 1.890 122.430 120.570 -0.050 0.000 3.083 122 I HA -0.111 4.063 4.170 0.006 0.000 0.273 122 I C 2.714 178.865 176.117 0.056 0.000 1.297 122 I CA 1.544 62.846 61.300 0.003 0.000 1.452 122 I CB 0.021 38.038 38.000 0.028 0.000 1.078 122 I HN 0.299 nan 8.210 nan 0.000 0.484 123 T N -2.872 111.670 114.554 -0.020 0.000 3.067 123 T HA 0.177 4.530 4.350 0.006 0.000 0.261 123 T C 1.578 176.234 174.700 -0.074 0.000 1.110 123 T CA 0.628 62.748 62.100 0.034 0.000 1.113 123 T CB 0.262 69.116 68.868 -0.023 0.000 0.917 123 T HN 0.511 nan 8.240 nan 0.000 0.499 124 G N 1.120 109.596 108.800 -0.541 0.000 2.213 124 G HA2 -0.198 3.765 3.960 0.006 0.000 0.236 124 G HA3 -0.198 3.765 3.960 0.006 0.000 0.236 124 G C -0.007 174.584 174.900 -0.516 0.000 0.991 124 G CA 0.002 44.480 45.100 -1.037 0.000 0.629 124 G HN 0.620 nan 8.290 nan 0.000 0.517 125 L N 2.034 123.062 121.223 -0.326 0.000 2.439 125 L HA 0.402 4.746 4.340 0.006 0.000 0.269 125 L C 0.847 177.640 176.870 -0.129 0.000 1.179 125 L CA -1.018 53.616 54.840 -0.343 0.000 0.828 125 L CB 0.360 42.142 42.059 -0.462 0.000 1.106 125 L HN 0.129 nan 8.230 nan 0.000 0.467 126 H N 2.934 122.035 119.070 0.051 0.000 2.722 126 H HA 0.092 4.651 4.556 0.006 0.000 0.328 126 H C 1.007 176.442 175.328 0.177 0.000 1.067 126 H CA -0.499 55.600 56.048 0.086 0.000 1.447 126 H CB 1.447 31.219 29.762 0.017 0.000 1.469 126 H HN 0.483 nan 8.280 nan 0.000 0.544 127 I N 3.101 123.892 120.570 0.368 0.000 2.163 127 I HA -0.328 3.845 4.170 0.006 0.000 0.243 127 I C 2.458 178.798 176.117 0.371 0.000 1.085 127 I CA 1.472 63.001 61.300 0.382 0.000 1.347 127 I CB -0.973 37.156 38.000 0.214 0.000 1.044 127 I HN 0.708 nan 8.210 nan 0.000 0.408 128 Y N 1.779 122.225 120.300 0.243 0.000 2.298 128 Y HA -0.179 4.375 4.550 0.006 0.000 0.287 128 Y C 1.976 177.960 175.900 0.141 0.000 1.164 128 Y CA 1.256 59.449 58.100 0.155 0.000 1.229 128 Y CB -1.154 37.350 38.460 0.073 0.000 0.977 128 Y HN 0.064 nan 8.280 nan 0.000 0.538 129 K N 0.051 120.127 120.400 -0.539 0.000 2.487 129 K HA 0.090 4.414 4.320 0.006 0.000 0.192 129 K C -0.751 175.625 176.600 -0.373 0.000 1.027 129 K CA -0.175 55.762 56.287 -0.584 0.000 1.054 129 K CB -0.181 31.774 32.500 -0.909 0.000 0.824 129 K HN 0.145 nan 8.250 nan 0.000 0.510 130 F N 0.801 120.725 119.950 -0.044 0.000 2.427 130 F HA 0.189 4.720 4.527 0.006 0.000 0.352 130 F C 1.461 177.280 175.800 0.031 0.000 1.100 130 F CA -0.419 57.608 58.000 0.043 0.000 1.191 130 F CB 1.012 40.075 39.000 0.106 0.000 1.128 130 F HN -0.018 nan 8.300 nan 0.000 0.533 131 G N 2.835 111.727 108.800 0.153 0.000 2.829 131 G HA2 0.182 4.146 3.960 0.006 0.000 0.173 131 G HA3 0.182 4.146 3.960 0.006 0.000 0.173 131 G C -0.570 174.434 174.900 0.175 0.000 1.476 131 G CA -0.697 44.473 45.100 0.115 0.000 1.072 131 G HN 0.529 nan 8.290 nan 0.000 0.577 132 K N -0.329 120.152 120.400 0.134 0.000 2.319 132 K HA 0.311 4.635 4.320 0.006 0.000 0.265 132 K C -0.283 176.439 176.600 0.204 0.000 1.000 132 K CA -0.034 56.344 56.287 0.151 0.000 0.943 132 K CB 0.313 32.879 32.500 0.111 0.000 0.950 132 K HN 0.289 nan 8.250 nan 0.000 0.485 133 S N 0.475 116.326 115.700 0.252 0.000 2.638 133 S HA 0.785 5.258 4.470 0.006 0.000 0.298 133 S C -1.121 173.646 174.600 0.277 0.000 1.111 133 S CA -0.722 57.668 58.200 0.317 0.000 1.027 133 S CB 1.774 65.283 63.200 0.515 0.000 1.064 133 S HN 0.762 nan 8.310 nan 0.000 0.525 134 A N 1.076 124.072 122.820 0.293 0.000 2.583 134 A HA 0.831 5.154 4.320 0.006 0.000 0.289 134 A C -1.056 176.695 177.584 0.279 0.000 1.151 134 A CA -0.721 51.470 52.037 0.257 0.000 0.695 134 A CB 1.391 20.531 19.000 0.235 0.000 1.290 134 A HN 0.581 nan 8.150 nan 0.000 0.419 135 T N 0.808 115.479 114.554 0.194 0.000 2.824 135 T HA 0.502 4.855 4.350 0.006 0.000 0.282 135 T C -0.760 173.886 174.700 -0.090 0.000 0.993 135 T CA -0.300 61.864 62.100 0.108 0.000 0.967 135 T CB 1.333 70.253 68.868 0.087 0.000 0.960 135 T HN 0.585 nan 8.240 nan 0.000 0.441 136 V N 3.379 123.112 119.914 -0.302 0.000 2.405 136 V HA 0.536 4.659 4.120 0.006 0.000 0.264 136 V C 0.611 176.439 176.094 -0.442 0.000 1.048 136 V CA -0.521 61.322 62.300 -0.761 0.000 0.966 136 V CB 0.179 31.580 31.823 -0.703 0.000 1.015 136 V HN 1.058 nan 8.190 nan 0.000 0.477 137 A N 5.175 127.824 122.820 -0.286 0.000 2.303 137 A HA 0.712 5.036 4.320 0.006 0.000 0.317 137 A C -0.768 176.814 177.584 -0.002 0.000 1.149 137 A CA -0.508 51.497 52.037 -0.052 0.000 0.822 137 A CB 0.369 19.452 19.000 0.139 0.000 1.131 137 A HN 0.653 nan 8.150 nan 0.000 0.493 138 Y N 2.013 122.330 120.300 0.028 0.000 2.442 138 Y HA 0.281 4.834 4.550 0.006 0.000 0.330 138 Y C -1.777 174.134 175.900 0.018 0.000 1.129 138 Y CA -1.010 57.093 58.100 0.005 0.000 1.365 138 Y CB 0.082 38.540 38.460 -0.003 0.000 1.233 138 Y HN 0.483 nan 8.280 nan 0.000 0.529 139 P HA 0.159 nan 4.420 nan 0.000 0.272 139 P C -1.286 176.032 177.300 0.029 0.000 1.230 139 P CA -0.371 62.697 63.100 -0.053 0.000 0.788 139 P CB 0.559 31.902 31.700 -0.594 0.000 0.949 140 E N 0.571 120.828 120.200 0.095 0.000 2.506 140 E HA 0.494 4.848 4.350 0.006 0.000 0.308 140 E C -0.124 176.554 176.600 0.129 0.000 0.931 140 E CA -0.843 55.607 56.400 0.082 0.000 0.800 140 E CB 0.474 30.225 29.700 0.085 0.000 1.292 140 E HN 0.629 nan 8.360 nan 0.000 0.401 141 G N 3.848 112.694 108.800 0.077 0.000 2.525 141 G HA2 -0.345 3.619 3.960 0.006 0.000 0.248 141 G HA3 -0.345 3.619 3.960 0.006 0.000 0.248 141 G C -0.119 174.860 174.900 0.132 0.000 1.238 141 G CA 0.136 45.293 45.100 0.094 0.000 0.926 141 G HN 0.633 nan 8.290 nan 0.000 0.574 142 N N 0.476 119.282 118.700 0.177 0.000 2.375 142 N HA 0.234 4.978 4.740 0.006 0.000 0.220 142 N C -0.234 175.478 175.510 0.336 0.000 1.170 142 N CA 0.158 53.328 53.050 0.200 0.000 0.833 142 N CB 0.300 38.891 38.487 0.174 0.000 1.069 142 N HN 0.447 nan 8.380 nan 0.000 0.479 143 W N 1.012 122.355 121.300 0.073 0.000 2.361 143 W HA 0.367 5.031 4.660 0.006 0.000 0.314 143 W C -1.435 175.189 176.519 0.175 0.000 1.041 143 W CA -0.735 56.675 57.345 0.109 0.000 1.241 143 W CB 0.737 30.246 29.460 0.082 0.000 1.279 143 W HN -0.072 nan 8.180 nan 0.000 0.436 144 F N 8.349 128.022 119.950 -0.462 0.000 2.691 144 F HA 0.393 4.923 4.527 0.006 0.000 0.371 144 F C -2.191 173.347 175.800 -0.437 0.000 1.159 144 F CA -3.134 54.691 58.000 -0.292 0.000 1.174 144 F CB 0.240 39.133 39.000 -0.179 0.000 1.419 144 F HN 0.115 nan 8.300 nan 0.000 0.514 145 P HA 0.268 nan 4.420 nan 0.000 0.271 145 P C 0.307 177.597 177.300 -0.015 0.000 1.216 145 P CA 0.302 63.386 63.100 -0.028 0.000 0.776 145 P CB 0.848 32.691 31.700 0.238 0.000 0.881 146 T N -3.582 110.800 114.554 -0.287 0.000 3.186 146 T HA 0.031 4.384 4.350 0.006 0.000 0.292 146 T C 1.414 175.774 174.700 -0.566 0.000 0.915 146 T CA 0.382 62.101 62.100 -0.634 0.000 0.902 146 T CB -0.754 67.751 68.868 -0.604 0.000 1.192 146 T HN 0.286 nan 8.240 nan 0.000 0.563 147 S N 2.309 117.855 115.700 -0.258 0.000 2.374 147 S HA -0.271 4.203 4.470 0.006 0.000 0.227 147 S C 1.967 176.535 174.600 -0.053 0.000 1.037 147 S CA 1.482 59.628 58.200 -0.091 0.000 1.024 147 S CB -1.394 61.828 63.200 0.037 0.000 0.861 147 S HN 0.817 nan 8.310 nan 0.000 0.456 148 Y N 0.119 120.468 120.300 0.082 0.000 2.298 148 Y HA -0.114 4.439 4.550 0.006 0.000 0.287 148 Y C 2.301 178.249 175.900 0.079 0.000 1.164 148 Y CA 0.726 58.872 58.100 0.076 0.000 1.229 148 Y CB -1.261 37.235 38.460 0.060 0.000 0.977 148 Y HN 0.327 nan 8.280 nan 0.000 0.538 149 Y N 1.892 121.954 120.300 -0.396 0.000 2.200 149 Y HA -0.155 4.399 4.550 0.006 0.000 0.290 149 Y C 1.844 177.687 175.900 -0.096 0.000 1.137 149 Y CA 1.815 59.780 58.100 -0.225 0.000 1.163 149 Y CB -0.403 37.839 38.460 -0.363 0.000 0.988 149 Y HN 0.134 nan 8.280 nan 0.000 0.518 150 D N -0.520 119.945 120.400 0.108 0.000 2.144 150 D HA -0.167 4.477 4.640 0.006 0.000 0.200 150 D C 2.418 178.724 176.300 0.009 0.000 0.978 150 D CA 1.492 55.531 54.000 0.066 0.000 0.833 150 D CB -0.452 40.382 40.800 0.057 0.000 0.961 150 D HN 0.318 nan 8.370 nan 0.000 0.470 151 V N 1.633 121.567 119.914 0.034 0.000 2.324 151 V HA -0.249 3.875 4.120 0.006 0.000 0.250 151 V C 2.547 178.652 176.094 0.017 0.000 1.060 151 V CA 1.246 63.575 62.300 0.049 0.000 1.042 151 V CB -0.406 31.478 31.823 0.101 0.000 0.650 151 V HN 0.193 nan 8.190 nan 0.000 0.450 152 I N -0.330 120.228 120.570 -0.019 0.000 2.226 152 I HA -0.259 3.914 4.170 0.006 0.000 0.245 152 I C 2.577 178.637 176.117 -0.094 0.000 1.100 152 I CA 1.854 63.122 61.300 -0.053 0.000 1.374 152 I CB -0.471 37.471 38.000 -0.096 0.000 1.057 152 I HN 0.289 nan 8.210 nan 0.000 0.413 153 K N 0.989 121.299 120.400 -0.149 0.000 2.002 153 K HA -0.217 4.106 4.320 0.006 0.000 0.209 153 K C 2.050 178.619 176.600 -0.052 0.000 1.048 153 K CA 1.533 57.750 56.287 -0.116 0.000 0.930 153 K CB 0.022 32.464 32.500 -0.096 0.000 0.714 153 K HN 0.135 nan 8.250 nan 0.000 0.438 154 E N 0.739 120.922 120.200 -0.027 0.000 2.150 154 E HA -0.137 4.217 4.350 0.006 0.000 0.193 154 E C 1.782 178.372 176.600 -0.017 0.000 0.985 154 E CA 0.779 57.172 56.400 -0.012 0.000 0.814 154 E CB -0.228 29.475 29.700 0.005 0.000 0.752 154 E HN 0.356 nan 8.360 nan 0.000 0.466 155 N N 0.796 119.484 118.700 -0.019 0.000 2.109 155 N HA -0.055 4.688 4.740 0.006 0.000 0.188 155 N C 1.782 177.258 175.510 -0.055 0.000 1.034 155 N CA 1.483 54.516 53.050 -0.028 0.000 0.846 155 N CB -0.469 38.010 38.487 -0.013 0.000 1.010 155 N HN 0.120 nan 8.380 nan 0.000 0.425 156 A N 1.230 124.017 122.820 -0.055 0.000 1.948 156 A HA -0.197 4.126 4.320 0.006 0.000 0.220 156 A C 2.099 179.649 177.584 -0.055 0.000 1.177 156 A CA 1.632 53.633 52.037 -0.061 0.000 0.636 156 A CB -0.683 18.284 19.000 -0.055 0.000 0.815 156 A HN 0.414 nan 8.150 nan 0.000 0.449 157 E N -0.448 119.726 120.200 -0.044 0.000 2.097 157 E HA -0.198 4.156 4.350 0.006 0.000 0.196 157 E C 1.480 178.058 176.600 -0.036 0.000 1.000 157 E CA 1.187 57.566 56.400 -0.034 0.000 0.804 157 E CB -0.052 29.634 29.700 -0.024 0.000 0.740 157 E HN 0.595 nan 8.360 nan 0.000 0.454 158 R N -0.972 119.502 120.500 -0.042 0.000 2.449 158 R HA 0.146 4.490 4.340 0.006 0.000 0.262 158 R C 0.840 177.098 176.300 -0.071 0.000 1.006 158 R CA 0.426 56.499 56.100 -0.044 0.000 1.104 158 R CB 0.557 30.837 30.300 -0.033 0.000 1.206 158 R HN 0.239 nan 8.270 nan 0.000 0.538 159 G N 1.212 109.960 108.800 -0.087 0.000 2.187 159 G HA2 -0.298 3.665 3.960 0.006 0.000 0.261 159 G HA3 -0.298 3.665 3.960 0.006 0.000 0.261 159 G C 0.092 174.844 174.900 -0.248 0.000 1.000 159 G CA 0.186 45.208 45.100 -0.130 0.000 0.718 159 G HN 0.242 nan 8.290 nan 0.000 0.519 160 L N 0.695 121.775 121.223 -0.237 0.000 2.343 160 L HA 0.535 4.878 4.340 0.006 0.000 0.275 160 L C 0.755 177.408 176.870 -0.362 0.000 1.056 160 L CA -1.413 53.215 54.840 -0.353 0.000 0.804 160 L CB 0.874 42.827 42.059 -0.177 0.000 1.203 160 L HN 0.113 nan 8.230 nan 0.000 0.440 161 H N 0.514 119.360 119.070 -0.373 0.000 2.551 161 H HA 0.279 4.839 4.556 0.006 0.000 0.358 161 H C -0.564 174.610 175.328 -0.258 0.000 1.151 161 H CA -0.368 55.388 56.048 -0.486 0.000 1.374 161 H CB 1.145 30.227 29.762 -1.132 0.000 1.473 161 H HN 0.426 nan 8.280 nan 0.000 0.574 162 T N 3.510 118.079 114.554 0.025 0.000 2.791 162 T HA 0.176 4.529 4.350 0.006 0.000 0.288 162 T C 0.107 174.914 174.700 0.179 0.000 0.999 162 T CA -0.688 61.486 62.100 0.123 0.000 0.952 162 T CB 0.742 69.656 68.868 0.077 0.000 0.938 162 T HN 0.195 nan 8.240 nan 0.000 0.444 163 L N 5.416 126.799 121.223 0.266 0.000 2.315 163 L HA 0.493 4.836 4.340 0.006 0.000 0.283 163 L C -0.992 175.821 176.870 -0.095 0.000 1.089 163 L CA -0.165 54.711 54.840 0.060 0.000 0.833 163 L CB -0.004 42.010 42.059 -0.075 0.000 1.170 163 L HN 0.598 nan 8.230 nan 0.000 0.442 164 L N 6.511 127.620 121.223 -0.190 0.000 2.295 164 L HA 0.407 4.750 4.340 0.006 0.000 0.281 164 L C -0.713 175.989 176.870 -0.279 0.000 1.018 164 L CA -0.438 54.313 54.840 -0.149 0.000 0.841 164 L CB 0.719 42.732 42.059 -0.076 0.000 1.218 164 L HN 0.461 nan 8.230 nan 0.000 0.424 165 F N 3.546 123.444 119.950 -0.085 0.000 2.429 165 F HA 0.323 4.853 4.527 0.006 0.000 0.348 165 F C 0.477 176.210 175.800 -0.112 0.000 1.109 165 F CA -0.226 57.717 58.000 -0.095 0.000 1.232 165 F CB 0.663 39.609 39.000 -0.089 0.000 1.157 165 F HN 0.207 nan 8.300 nan 0.000 0.564 166 L N 2.042 123.299 121.223 0.056 0.000 2.343 166 L HA 0.298 4.642 4.340 0.006 0.000 0.275 166 L C -0.084 176.759 176.870 -0.045 0.000 1.056 166 L CA -1.019 53.792 54.840 -0.048 0.000 0.804 166 L CB 0.861 42.901 42.059 -0.032 0.000 1.203 166 L HN 0.481 nan 8.230 nan 0.000 0.440 167 D N 2.755 123.063 120.400 -0.153 0.000 2.455 167 D HA 0.256 4.900 4.640 0.006 0.000 0.241 167 D C -0.557 175.715 176.300 -0.047 0.000 1.138 167 D CA 0.202 54.141 54.000 -0.102 0.000 0.877 167 D CB 0.631 41.329 40.800 -0.170 0.000 1.187 167 D HN 0.403 nan 8.370 nan 0.000 0.451 168 I N -0.196 120.353 120.570 -0.035 0.000 2.498 168 I HA 0.439 4.612 4.170 0.006 0.000 0.290 168 I C -0.552 175.536 176.117 -0.048 0.000 1.032 168 I CA -0.933 60.295 61.300 -0.120 0.000 1.073 168 I CB 2.095 39.926 38.000 -0.281 0.000 1.251 168 I HN -0.074 nan 8.210 nan 0.000 0.426 169 K N 5.287 125.661 120.400 -0.044 0.000 2.997 169 K HA 0.347 4.670 4.320 0.006 0.000 0.249 169 K C 1.242 177.829 176.600 -0.022 0.000 1.284 169 K CA 0.063 56.347 56.287 -0.004 0.000 1.245 169 K CB 0.632 33.140 32.500 0.012 0.000 1.670 169 K HN 0.887 nan 8.250 nan 0.000 0.385 170 A N 1.059 123.862 122.820 -0.028 0.000 2.054 170 A HA -0.318 4.006 4.320 0.006 0.000 0.225 170 A C 1.739 179.359 177.584 0.060 0.000 1.209 170 A CA 2.171 54.217 52.037 0.016 0.000 0.678 170 A CB -0.139 18.920 19.000 0.098 0.000 0.823 170 A HN 0.452 nan 8.150 nan 0.000 0.484 171 E N -0.726 119.507 120.200 0.055 0.000 2.075 171 E HA 0.029 4.382 4.350 0.006 0.000 0.190 171 E C 1.865 178.489 176.600 0.042 0.000 0.969 171 E CA 1.204 57.639 56.400 0.058 0.000 0.815 171 E CB -0.206 29.521 29.700 0.046 0.000 0.776 171 E HN 0.648 nan 8.360 nan 0.000 0.457 172 K N 0.606 121.022 120.400 0.027 0.000 2.515 172 K HA 0.090 4.413 4.320 0.006 0.000 0.196 172 K C -0.217 176.404 176.600 0.035 0.000 1.038 172 K CA 0.124 56.424 56.287 0.022 0.000 0.967 172 K CB 0.051 32.556 32.500 0.007 0.000 0.780 172 K HN -0.028 nan 8.250 nan 0.000 0.483 173 R N 0.222 120.747 120.500 0.041 0.000 3.333 173 R HA -0.183 4.161 4.340 0.006 0.000 0.256 173 R C -0.622 175.746 176.300 0.113 0.000 1.010 173 R CA 0.711 56.858 56.100 0.078 0.000 0.680 173 R CB -1.801 28.555 30.300 0.093 0.000 1.102 173 R HN 0.332 nan 8.270 nan 0.000 0.440 174 M N 1.124 120.756 119.600 0.053 0.000 2.093 174 M HA 0.273 4.756 4.480 0.006 0.000 0.297 174 M C -0.932 175.414 176.300 0.077 0.000 0.938 174 M CA -0.723 54.642 55.300 0.109 0.000 0.920 174 M CB 1.312 33.949 32.600 0.061 0.000 1.517 174 M HN 0.027 nan 8.290 nan 0.000 0.427 175 Y N 3.463 123.801 120.300 0.064 0.000 2.319 175 Y HA 0.262 4.816 4.550 0.006 0.000 0.328 175 Y C 0.515 176.459 175.900 0.073 0.000 1.133 175 Y CA 0.234 58.360 58.100 0.043 0.000 1.265 175 Y CB 0.956 39.396 38.460 -0.033 0.000 1.218 175 Y HN 0.593 nan 8.280 nan 0.000 0.508 176 M N 4.003 123.698 119.600 0.158 0.000 2.235 176 M HA 0.240 4.723 4.480 0.006 0.000 0.351 176 M C -0.043 176.290 176.300 0.054 0.000 1.178 176 M CA -0.259 55.080 55.300 0.065 0.000 1.143 176 M CB 0.604 33.038 32.600 -0.277 0.000 1.530 176 M HN 0.826 nan 8.290 nan 0.000 0.461 177 T N 1.745 116.348 114.554 0.080 0.000 2.927 177 T HA 0.611 4.964 4.350 0.006 0.000 0.281 177 T C 0.961 175.813 174.700 0.252 0.000 0.998 177 T CA -0.374 61.816 62.100 0.150 0.000 1.019 177 T CB 1.434 70.424 68.868 0.204 0.000 1.061 177 T HN 0.755 nan 8.240 nan 0.000 0.518 178 A N 1.866 124.977 122.820 0.485 0.000 1.908 178 A HA -0.148 4.176 4.320 0.006 0.000 0.218 178 A C 2.104 179.811 177.584 0.204 0.000 1.181 178 A CA 2.095 54.247 52.037 0.192 0.000 0.627 178 A CB -1.485 17.465 19.000 -0.083 0.000 0.818 178 A HN 0.926 nan 8.150 nan 0.000 0.445 179 N N 0.412 119.304 118.700 0.320 0.000 2.043 179 N HA -0.178 4.566 4.740 0.006 0.000 0.193 179 N C 1.599 177.211 175.510 0.171 0.000 1.037 179 N CA 1.861 55.066 53.050 0.259 0.000 0.851 179 N CB -0.428 38.203 38.487 0.240 0.000 1.027 179 N HN 0.691 nan 8.380 nan 0.000 0.422 180 E N 0.387 120.676 120.200 0.148 0.000 2.118 180 E HA -0.143 4.211 4.350 0.006 0.000 0.195 180 E C 2.012 178.636 176.600 0.040 0.000 0.992 180 E CA 1.083 57.546 56.400 0.106 0.000 0.804 180 E CB -0.201 29.571 29.700 0.120 0.000 0.741 180 E HN 0.464 nan 8.360 nan 0.000 0.458 181 A N 1.178 123.998 122.820 0.001 0.000 1.933 181 A HA -0.166 4.157 4.320 0.006 0.000 0.218 181 A C 2.171 179.716 177.584 -0.064 0.000 1.175 181 A CA 1.267 53.252 52.037 -0.086 0.000 0.628 181 A CB -0.398 18.539 19.000 -0.105 0.000 0.814 181 A HN 0.128 nan 8.150 nan 0.000 0.444 182 M N -1.450 118.181 119.600 0.052 0.000 2.132 182 M HA -0.154 4.329 4.480 0.006 0.000 0.263 182 M C 2.152 178.549 176.300 0.162 0.000 1.065 182 M CA 1.837 57.233 55.300 0.160 0.000 1.122 182 M CB -0.373 32.407 32.600 0.301 0.000 1.365 182 M HN 0.472 nan 8.290 nan 0.000 0.411 183 E N 0.886 121.170 120.200 0.139 0.000 2.058 183 E HA -0.178 4.176 4.350 0.006 0.000 0.194 183 E C 1.882 178.558 176.600 0.127 0.000 0.997 183 E CA 1.374 57.857 56.400 0.139 0.000 0.801 183 E CB -0.219 29.552 29.700 0.119 0.000 0.746 183 E HN 0.396 nan 8.360 nan 0.000 0.450 184 L N -0.051 121.227 121.223 0.093 0.000 2.042 184 L HA -0.222 4.121 4.340 0.006 0.000 0.210 184 L C 2.389 179.348 176.870 0.149 0.000 1.076 184 L CA 0.983 55.909 54.840 0.144 0.000 0.749 184 L CB -0.329 41.797 42.059 0.110 0.000 0.893 184 L HN 0.237 nan 8.230 nan 0.000 0.432 185 L N -0.867 120.337 121.223 -0.031 0.000 2.141 185 L HA -0.226 4.117 4.340 0.006 0.000 0.209 185 L C 2.444 179.366 176.870 0.086 0.000 1.094 185 L CA 0.949 55.679 54.840 -0.183 0.000 0.763 185 L CB -0.338 40.972 42.059 -1.248 0.000 0.908 185 L HN 0.271 nan 8.230 nan 0.000 0.437 186 L N -0.390 120.961 121.223 0.214 0.000 2.017 186 L HA -0.229 4.115 4.340 0.006 0.000 0.208 186 L C 2.584 179.567 176.870 0.187 0.000 1.073 186 L CA 1.463 56.485 54.840 0.304 0.000 0.745 186 L CB -0.468 41.753 42.059 0.270 0.000 0.894 186 L HN 0.218 nan 8.230 nan 0.000 0.432 187 K N -0.467 120.030 120.400 0.161 0.000 2.147 187 K HA -0.112 4.212 4.320 0.006 0.000 0.205 187 K C 1.955 178.581 176.600 0.044 0.000 1.049 187 K CA 0.992 57.361 56.287 0.137 0.000 0.936 187 K CB -0.104 32.531 32.500 0.224 0.000 0.722 187 K HN 0.151 nan 8.250 nan 0.000 0.446 188 V N 1.120 121.040 119.914 0.010 0.000 2.591 188 V HA -0.168 3.956 4.120 0.006 0.000 0.249 188 V C 2.231 178.134 176.094 -0.318 0.000 1.053 188 V CA 1.657 63.809 62.300 -0.247 0.000 1.068 188 V CB -0.277 31.389 31.823 -0.262 0.000 0.689 188 V HN 0.291 nan 8.190 nan 0.000 0.462 189 E N 1.001 121.199 120.200 -0.005 0.000 2.077 189 E HA -0.251 4.103 4.350 0.006 0.000 0.193 189 E C 1.776 178.378 176.600 0.004 0.000 0.989 189 E CA 1.497 57.968 56.400 0.118 0.000 0.800 189 E CB -0.420 29.474 29.700 0.325 0.000 0.746 189 E HN 0.509 nan 8.360 nan 0.000 0.452 190 D N -1.251 119.157 120.400 0.013 0.000 2.378 190 D HA -0.053 4.591 4.640 0.006 0.000 0.222 190 D C 1.361 177.625 176.300 -0.059 0.000 0.980 190 D CA 0.727 54.727 54.000 -0.000 0.000 0.907 190 D CB 0.113 40.931 40.800 0.031 0.000 0.899 190 D HN 0.323 nan 8.370 nan 0.000 0.527 191 M N -1.149 118.366 119.600 -0.142 0.000 2.653 191 M HA 0.127 4.610 4.480 0.006 0.000 0.259 191 M C 1.391 177.561 176.300 -0.216 0.000 1.244 191 M CA 0.343 55.531 55.300 -0.187 0.000 1.163 191 M CB 0.676 33.110 32.600 -0.278 0.000 1.309 191 M HN -0.168 nan 8.290 nan 0.000 0.509 192 K N 0.100 120.326 120.400 -0.289 0.000 2.358 192 K HA 0.170 4.494 4.320 0.006 0.000 0.200 192 K C -0.028 176.500 176.600 -0.120 0.000 1.030 192 K CA -0.132 55.997 56.287 -0.263 0.000 1.097 192 K CB 0.439 32.658 32.500 -0.468 0.000 0.862 192 K HN -0.093 nan 8.250 nan 0.000 0.534 193 K N 1.189 121.547 120.400 -0.070 0.000 3.264 193 K HA -0.200 4.123 4.320 0.006 0.000 0.267 193 K C 0.726 177.361 176.600 0.058 0.000 0.886 193 K CA 0.625 56.919 56.287 0.012 0.000 0.665 193 K CB -1.659 30.840 32.500 -0.003 0.000 1.447 193 K HN 0.546 nan 8.250 nan 0.000 0.464 194 G N -0.403 108.483 108.800 0.143 0.000 3.189 194 G HA2 0.334 4.297 3.960 0.006 0.000 0.225 194 G HA3 0.334 4.297 3.960 0.006 0.000 0.225 194 G C 0.940 175.920 174.900 0.133 0.000 1.159 194 G CA 0.127 45.321 45.100 0.157 0.000 0.763 194 G HN 0.803 nan 8.290 nan 0.000 0.549 195 G N -0.409 108.472 108.800 0.135 0.000 2.323 195 G HA2 -0.256 3.708 3.960 0.006 0.000 0.292 195 G HA3 -0.256 3.708 3.960 0.006 0.000 0.292 195 G C 0.793 175.728 174.900 0.058 0.000 1.040 195 G CA 0.483 45.633 45.100 0.084 0.000 0.942 195 G HN 0.517 nan 8.290 nan 0.000 0.506 196 V N -1.609 118.355 119.914 0.085 0.000 2.788 196 V HA 0.448 4.572 4.120 0.006 0.000 0.241 196 V C 0.747 176.861 176.094 0.034 0.000 1.083 196 V CA 1.398 63.664 62.300 -0.056 0.000 1.103 196 V CB 0.204 31.769 31.823 -0.430 0.000 0.800 196 V HN 0.446 nan 8.190 nan 0.000 0.476 197 F N 1.870 121.811 119.950 -0.016 0.000 2.577 197 F HA 0.594 5.124 4.527 0.006 0.000 0.344 197 F C 0.049 175.894 175.800 0.075 0.000 1.145 197 F CA -0.318 57.699 58.000 0.028 0.000 0.996 197 F CB 1.296 40.337 39.000 0.068 0.000 1.248 197 F HN 0.117 nan 8.300 nan 0.000 0.447 198 T N 0.145 114.593 114.554 -0.176 0.000 2.831 198 T HA 0.292 4.645 4.350 0.006 0.000 0.287 198 T C 0.669 175.256 174.700 -0.188 0.000 1.070 198 T CA -0.708 61.347 62.100 -0.075 0.000 1.010 198 T CB 1.503 70.355 68.868 -0.027 0.000 1.264 198 T HN 0.378 nan 8.240 nan 0.000 0.532 199 D N 0.462 120.818 120.400 -0.073 0.000 2.221 199 D HA -0.103 4.540 4.640 0.006 0.000 0.204 199 D C 0.905 177.143 176.300 -0.104 0.000 0.982 199 D CA 1.218 55.177 54.000 -0.069 0.000 0.857 199 D CB 0.034 40.825 40.800 -0.015 0.000 0.934 199 D HN 0.553 nan 8.370 nan 0.000 0.475 200 D N 0.310 120.647 120.400 -0.106 0.000 2.349 200 D HA -0.015 4.628 4.640 0.006 0.000 0.215 200 D C 0.404 176.621 176.300 -0.139 0.000 1.016 200 D CA 0.290 54.231 54.000 -0.098 0.000 0.870 200 D CB 0.189 40.950 40.800 -0.065 0.000 0.917 200 D HN 0.034 nan 8.370 nan 0.000 0.524 201 T N 1.804 116.220 114.554 -0.230 0.000 2.928 201 T HA 0.092 4.446 4.350 0.006 0.000 0.305 201 T C 0.264 174.826 174.700 -0.231 0.000 1.035 201 T CA -0.407 61.532 62.100 -0.269 0.000 1.145 201 T CB 1.028 69.616 68.868 -0.468 0.000 0.963 201 T HN -0.055 nan 8.240 nan 0.000 0.545 202 L N 6.279 127.411 121.223 -0.153 0.000 2.331 202 L HA 0.585 4.929 4.340 0.006 0.000 0.278 202 L C -0.314 176.492 176.870 -0.107 0.000 1.106 202 L CA -0.109 54.665 54.840 -0.110 0.000 0.824 202 L CB 0.368 42.380 42.059 -0.079 0.000 1.142 202 L HN 0.514 nan 8.230 nan 0.000 0.443 203 V N 3.105 122.966 119.914 -0.088 0.000 3.078 203 V HA 0.812 4.935 4.120 0.006 0.000 0.311 203 V C -0.879 175.167 176.094 -0.080 0.000 1.138 203 V CA -0.803 61.461 62.300 -0.059 0.000 1.007 203 V CB 1.887 33.706 31.823 -0.007 0.000 1.045 203 V HN 0.501 nan 8.190 nan 0.000 0.432 204 V N 1.956 121.812 119.914 -0.097 0.000 2.656 204 V HA 0.672 4.795 4.120 0.006 0.000 0.307 204 V C -0.488 175.490 176.094 -0.194 0.000 1.051 204 V CA -0.513 61.709 62.300 -0.131 0.000 0.893 204 V CB 1.934 33.688 31.823 -0.115 0.000 0.999 204 V HN 0.823 nan 8.190 nan 0.000 0.426 205 V N 5.507 125.247 119.914 -0.289 0.000 2.495 205 V HA 0.560 4.684 4.120 0.006 0.000 0.298 205 V C -0.749 175.143 176.094 -0.338 0.000 1.031 205 V CA -0.591 61.445 62.300 -0.439 0.000 0.871 205 V CB 1.756 33.004 31.823 -0.959 0.000 0.988 205 V HN 0.647 nan 8.190 nan 0.000 0.432 206 L N 5.027 126.086 121.223 -0.274 0.000 2.356 206 L HA 0.959 5.302 4.340 0.006 0.000 0.277 206 L C -0.213 176.560 176.870 -0.162 0.000 0.996 206 L CA -0.296 54.432 54.840 -0.186 0.000 0.822 206 L CB 1.467 43.442 42.059 -0.139 0.000 1.256 206 L HN 0.756 nan 8.230 nan 0.000 0.413 207 A N 4.336 127.080 122.820 -0.126 0.000 2.393 207 A HA 0.788 5.111 4.320 0.006 0.000 0.306 207 A C -0.029 177.526 177.584 -0.049 0.000 1.050 207 A CA -0.576 51.443 52.037 -0.030 0.000 0.724 207 A CB 0.943 19.931 19.000 -0.019 0.000 1.248 207 A HN 0.787 nan 8.150 nan 0.000 0.424 208 R N -0.578 119.906 120.500 -0.027 0.000 3.423 208 R HA -0.175 4.169 4.340 0.006 0.000 0.271 208 R C 0.469 176.615 176.300 -0.256 0.000 1.093 208 R CA 0.555 56.541 56.100 -0.190 0.000 0.730 208 R CB -2.171 27.916 30.300 -0.355 0.000 1.190 208 R HN 1.533 nan 8.270 nan 0.000 0.437 209 A N 0.050 122.808 122.820 -0.103 0.000 2.498 209 A HA 0.459 4.783 4.320 0.006 0.000 0.239 209 A C 1.655 179.203 177.584 -0.060 0.000 1.068 209 A CA 1.047 53.036 52.037 -0.079 0.000 0.766 209 A CB 0.315 19.292 19.000 -0.038 0.000 1.003 209 A HN 1.020 nan 8.150 nan 0.000 0.497 210 G N 0.617 109.386 108.800 -0.051 0.000 2.254 210 G HA2 -0.156 3.808 3.960 0.006 0.000 0.225 210 G HA3 -0.156 3.808 3.960 0.006 0.000 0.225 210 G C 0.693 175.584 174.900 -0.015 0.000 1.003 210 G CA 0.807 45.916 45.100 0.015 0.000 0.622 210 G HN 2.130 nan 8.290 nan 0.000 0.507 211 S N 0.066 115.635 115.700 -0.219 0.000 2.669 211 S HA 0.717 5.190 4.470 0.006 0.000 0.270 211 S C 1.453 175.986 174.600 -0.113 0.000 1.225 211 S CA -0.208 57.852 58.200 -0.233 0.000 0.991 211 S CB 1.479 64.273 63.200 -0.677 0.000 0.987 211 S HN 0.417 nan 8.310 nan 0.000 0.552 212 L N 0.347 121.538 121.223 -0.053 0.000 2.395 212 L HA 0.131 4.475 4.340 0.006 0.000 0.218 212 L C 0.482 177.321 176.870 -0.051 0.000 1.130 212 L CA 0.526 55.347 54.840 -0.031 0.000 0.826 212 L CB -0.484 41.574 42.059 -0.002 0.000 0.941 212 L HN 0.648 nan 8.230 nan 0.000 0.451 213 N N 0.467 119.116 118.700 -0.086 0.000 2.757 213 N HA 0.251 4.994 4.740 0.006 0.000 0.296 213 N C -2.448 172.993 175.510 -0.115 0.000 1.874 213 N CA -0.738 52.265 53.050 -0.079 0.000 0.885 213 N CB 1.052 39.509 38.487 -0.051 0.000 1.242 213 N HN 0.096 nan 8.380 nan 0.000 0.488 214 P HA 0.175 nan 4.420 nan 0.000 0.276 214 P C -0.269 176.984 177.300 -0.078 0.000 1.244 214 P CA -0.021 63.000 63.100 -0.131 0.000 0.801 214 P CB 1.191 32.817 31.700 -0.122 0.000 1.006 215 T N 2.540 117.053 114.554 -0.067 0.000 2.733 215 T HA 0.467 4.821 4.350 0.006 0.000 0.294 215 T C 0.237 174.902 174.700 -0.060 0.000 0.956 215 T CA -0.159 61.919 62.100 -0.035 0.000 0.987 215 T CB -0.301 68.573 68.868 0.010 0.000 0.920 215 T HN 0.211 nan 8.240 nan 0.000 0.470 216 I N 4.644 125.187 120.570 -0.045 0.000 2.411 216 I HA 0.483 4.657 4.170 0.006 0.000 0.284 216 I C 0.093 176.183 176.117 -0.044 0.000 1.012 216 I CA -0.833 60.434 61.300 -0.055 0.000 1.119 216 I CB 0.851 38.835 38.000 -0.025 0.000 1.261 216 I HN 0.224 nan 8.210 nan 0.000 0.448 217 R N 4.577 125.035 120.500 -0.070 0.000 2.686 217 R HA 0.884 5.227 4.340 0.006 0.000 0.283 217 R C -1.163 175.101 176.300 -0.061 0.000 0.978 217 R CA -0.959 55.125 56.100 -0.025 0.000 0.897 217 R CB 2.639 32.998 30.300 0.099 0.000 1.192 217 R HN 0.688 nan 8.270 nan 0.000 0.457 218 A N 0.493 123.295 122.820 -0.029 0.000 2.475 218 A HA 0.928 5.251 4.320 0.006 0.000 0.301 218 A C -0.541 177.033 177.584 -0.017 0.000 1.059 218 A CA -0.220 51.792 52.037 -0.040 0.000 0.710 218 A CB 2.332 21.305 19.000 -0.046 0.000 1.288 218 A HN 0.815 nan 8.150 nan 0.000 0.408 219 G N -0.032 108.753 108.800 -0.024 0.000 2.315 219 G HA2 0.488 4.451 3.960 0.006 0.000 0.294 219 G HA3 0.488 4.451 3.960 0.006 0.000 0.294 219 G C -0.941 173.939 174.900 -0.033 0.000 1.300 219 G CA -0.913 44.177 45.100 -0.017 0.000 0.843 219 G HN 0.744 nan 8.290 nan 0.000 0.527 220 M N 0.892 120.472 119.600 -0.034 0.000 2.238 220 M HA 0.182 4.665 4.480 0.006 0.000 0.347 220 M C 1.782 178.053 176.300 -0.049 0.000 1.173 220 M CA -0.426 54.838 55.300 -0.060 0.000 1.147 220 M CB 1.515 34.084 32.600 -0.052 0.000 1.547 220 M HN 0.294 nan 8.290 nan 0.000 0.455 221 V N 3.047 122.898 119.914 -0.104 0.000 2.278 221 V HA -0.346 3.777 4.120 0.006 0.000 0.251 221 V C 2.281 178.379 176.094 0.008 0.000 1.062 221 V CA 2.559 64.819 62.300 -0.065 0.000 1.038 221 V CB -1.062 30.634 31.823 -0.211 0.000 0.646 221 V HN 0.958 nan 8.190 nan 0.000 0.447 222 K N -0.028 120.363 120.400 -0.014 0.000 2.281 222 K HA -0.217 4.107 4.320 0.006 0.000 0.203 222 K C 1.086 177.700 176.600 0.023 0.000 1.046 222 K CA 2.056 58.350 56.287 0.013 0.000 0.938 222 K CB -0.305 32.194 32.500 -0.001 0.000 0.737 222 K HN 0.419 nan 8.250 nan 0.000 0.458 223 D N 0.202 120.614 120.400 0.021 0.000 2.379 223 D HA 0.127 4.770 4.640 0.006 0.000 0.208 223 D C 1.576 177.908 176.300 0.053 0.000 1.065 223 D CA 0.357 54.372 54.000 0.025 0.000 0.848 223 D CB 0.415 41.222 40.800 0.012 0.000 0.949 223 D HN 0.219 nan 8.370 nan 0.000 0.509 224 L N -0.062 121.219 121.223 0.097 0.000 2.577 224 L HA 0.252 4.596 4.340 0.006 0.000 0.225 224 L C 2.155 179.161 176.870 0.225 0.000 1.053 224 L CA -0.037 54.926 54.840 0.206 0.000 0.866 224 L CB 0.557 42.787 42.059 0.285 0.000 1.132 224 L HN -0.087 nan 8.230 nan 0.000 0.486 225 I N 0.844 121.518 120.570 0.173 0.000 2.358 225 I HA -0.360 3.813 4.170 0.006 0.000 0.257 225 I C 1.403 177.598 176.117 0.130 0.000 1.123 225 I CA 1.772 63.176 61.300 0.174 0.000 1.393 225 I CB 0.093 38.175 38.000 0.137 0.000 1.073 225 I HN 0.330 nan 8.210 nan 0.000 0.437 226 R N -0.013 120.523 120.500 0.059 0.000 2.659 226 R HA 0.202 4.546 4.340 0.006 0.000 0.418 226 R C 0.029 176.264 176.300 -0.108 0.000 1.076 226 R CA -0.183 55.916 56.100 -0.002 0.000 1.093 226 R CB 0.508 30.812 30.300 0.006 0.000 1.400 226 R HN 0.303 nan 8.270 nan 0.000 0.583 227 E N 1.062 121.123 120.200 -0.232 0.000 2.318 227 E HA 0.034 4.388 4.350 0.006 0.000 0.265 227 E C -1.037 175.076 176.600 -0.811 0.000 1.069 227 E CA -0.479 55.631 56.400 -0.483 0.000 0.893 227 E CB 1.111 30.492 29.700 -0.532 0.000 1.076 227 E HN -0.082 nan 8.360 nan 0.000 0.414 228 D N 2.191 122.213 120.400 -0.630 0.000 2.396 228 D HA 0.126 4.769 4.640 0.006 0.000 0.225 228 D C -0.546 175.451 176.300 -0.506 0.000 1.121 228 D CA -0.286 53.436 54.000 -0.463 0.000 0.853 228 D CB 0.195 40.875 40.800 -0.201 0.000 1.043 228 D HN 0.292 nan 8.370 nan 0.000 0.500 229 F N 2.649 122.598 119.950 -0.002 0.000 2.732 229 F HA 0.378 4.909 4.527 0.006 0.000 0.303 229 F C 1.706 177.508 175.800 0.003 0.000 1.110 229 F CA 0.351 58.296 58.000 -0.090 0.000 1.355 229 F CB -0.212 38.571 39.000 -0.361 0.000 1.081 229 F HN 0.587 nan 8.300 nan 0.000 0.565 230 G N 0.101 109.001 108.800 0.166 0.000 2.725 230 G HA2 -0.209 3.755 3.960 0.006 0.000 0.220 230 G HA3 -0.209 3.755 3.960 0.006 0.000 0.220 230 G C -0.869 174.166 174.900 0.225 0.000 1.357 230 G CA -0.985 44.206 45.100 0.151 0.000 0.866 230 G HN 0.045 nan 8.290 nan 0.000 0.548 231 D N 1.710 122.179 120.400 0.115 0.000 2.399 231 D HA 0.450 5.093 4.640 0.006 0.000 0.241 231 D C -1.541 174.751 176.300 -0.014 0.000 1.133 231 D CA -0.276 53.737 54.000 0.021 0.000 0.890 231 D CB 0.645 41.438 40.800 -0.012 0.000 1.201 231 D HN 0.184 nan 8.370 nan 0.000 0.432 232 P HA 0.100 nan 4.420 nan 0.000 0.272 232 P C -2.342 174.770 177.300 -0.313 0.000 1.248 232 P CA -0.660 62.163 63.100 -0.462 0.000 0.799 232 P CB -0.100 31.028 31.700 -0.952 0.000 0.997 233 P HA 0.157 nan 4.420 nan 0.000 0.276 233 P C -0.930 176.519 177.300 0.248 0.000 1.252 233 P CA 0.140 63.309 63.100 0.115 0.000 0.802 233 P CB 0.851 32.760 31.700 0.350 0.000 1.035 234 H N -0.296 118.833 119.070 0.098 0.000 2.572 234 H HA 0.565 5.124 4.556 0.006 0.000 0.359 234 H C -0.714 174.591 175.328 -0.039 0.000 1.134 234 H CA -0.874 55.179 56.048 0.007 0.000 1.187 234 H CB 1.941 31.709 29.762 0.012 0.000 1.597 234 H HN 0.241 nan 8.280 nan 0.000 0.524 235 I N 2.802 123.367 120.570 -0.009 0.000 2.509 235 I HA 0.183 4.356 4.170 0.006 0.000 0.293 235 I C -1.439 174.573 176.117 -0.175 0.000 1.020 235 I CA -0.620 60.594 61.300 -0.143 0.000 1.088 235 I CB 1.744 39.608 38.000 -0.227 0.000 1.267 235 I HN 0.341 nan 8.210 nan 0.000 0.430 236 L N 8.261 129.378 121.223 -0.177 0.000 2.329 236 L HA 0.698 5.042 4.340 0.006 0.000 0.279 236 L C -1.300 175.502 176.870 -0.113 0.000 1.014 236 L CA -0.135 54.622 54.840 -0.140 0.000 0.814 236 L CB 1.285 43.289 42.059 -0.092 0.000 1.257 236 L HN 0.434 nan 8.230 nan 0.000 0.424 237 I N 5.252 125.777 120.570 -0.075 0.000 2.466 237 I HA 0.389 4.562 4.170 0.006 0.000 0.289 237 I C -0.980 175.132 176.117 -0.009 0.000 1.026 237 I CA -0.882 60.403 61.300 -0.025 0.000 1.078 237 I CB 2.149 40.140 38.000 -0.015 0.000 1.249 237 I HN 0.199 nan 8.210 nan 0.000 0.429 238 V N 7.909 127.838 119.914 0.025 0.000 2.294 238 V HA 0.305 4.428 4.120 0.006 0.000 0.272 238 V C -2.031 174.057 176.094 -0.009 0.000 1.027 238 V CA -1.589 60.732 62.300 0.036 0.000 0.823 238 V CB 0.839 32.726 31.823 0.106 0.000 1.030 238 V HN 0.543 nan 8.190 nan 0.000 0.457 239 P HA 0.250 nan 4.420 nan 0.000 0.274 239 P C 0.365 177.718 177.300 0.089 0.000 1.231 239 P CA 0.233 63.337 63.100 0.007 0.000 0.790 239 P CB 1.589 33.187 31.700 -0.170 0.000 0.951 240 G N 1.812 110.724 108.800 0.186 0.000 2.494 240 G HA2 0.174 4.138 3.960 0.006 0.000 0.270 240 G HA3 0.174 4.138 3.960 0.006 0.000 0.270 240 G C -0.359 174.539 174.900 -0.003 0.000 1.423 240 G CA -0.641 44.440 45.100 -0.032 0.000 1.055 240 G HN 0.564 nan 8.290 nan 0.000 0.536 241 K N -0.481 119.893 120.400 -0.042 0.000 2.489 241 K HA 0.106 4.430 4.320 0.006 0.000 0.278 241 K C -0.011 176.605 176.600 0.027 0.000 1.000 241 K CA 0.014 56.294 56.287 -0.012 0.000 1.012 241 K CB 0.021 32.508 32.500 -0.020 0.000 0.903 241 K HN 0.219 nan 8.250 nan 0.000 0.485 242 L N 3.637 124.889 121.223 0.048 0.000 2.399 242 L HA 0.234 4.577 4.340 0.006 0.000 0.266 242 L C 0.681 177.633 176.870 0.137 0.000 1.114 242 L CA -0.637 54.252 54.840 0.081 0.000 0.804 242 L CB 0.953 43.030 42.059 0.031 0.000 1.146 242 L HN 0.703 nan 8.230 nan 0.000 0.451 243 H N 1.326 120.423 119.070 0.045 0.000 2.525 243 H HA 0.064 4.623 4.556 0.006 0.000 0.339 243 H C 0.952 176.314 175.328 0.057 0.000 1.109 243 H CA -0.774 55.330 56.048 0.093 0.000 1.352 243 H CB 1.595 31.493 29.762 0.226 0.000 1.461 243 H HN 0.651 nan 8.280 nan 0.000 0.533 244 I N 4.804 125.517 120.570 0.238 0.000 2.185 244 I HA -0.307 3.866 4.170 0.006 0.000 0.246 244 I C 1.668 177.700 176.117 -0.142 0.000 1.088 244 I CA 1.444 62.763 61.300 0.032 0.000 1.347 244 I CB -0.276 37.774 38.000 0.082 0.000 1.041 244 I HN 0.600 nan 8.210 nan 0.000 0.415 245 V N 0.673 120.315 119.914 -0.453 0.000 2.392 245 V HA -0.298 3.825 4.120 0.006 0.000 0.249 245 V C 2.419 178.388 176.094 -0.208 0.000 1.059 245 V CA 2.246 64.340 62.300 -0.344 0.000 1.051 245 V CB -0.979 30.566 31.823 -0.463 0.000 0.658 245 V HN 0.496 nan 8.190 nan 0.000 0.455 246 E N 0.555 120.599 120.200 -0.260 0.000 2.031 246 E HA -0.223 4.131 4.350 0.006 0.000 0.193 246 E C 2.403 178.960 176.600 -0.072 0.000 0.994 246 E CA 1.373 57.649 56.400 -0.208 0.000 0.800 246 E CB -0.426 29.129 29.700 -0.241 0.000 0.752 246 E HN 0.580 nan 8.360 nan 0.000 0.447 247 A N 1.530 124.317 122.820 -0.055 0.000 1.948 247 A HA -0.297 4.027 4.320 0.006 0.000 0.220 247 A C 1.946 179.524 177.584 -0.010 0.000 1.177 247 A CA 1.866 53.888 52.037 -0.025 0.000 0.636 247 A CB -0.559 18.432 19.000 -0.015 0.000 0.815 247 A HN 0.224 nan 8.150 nan 0.000 0.449 248 E N -1.996 118.197 120.200 -0.012 0.000 2.072 248 E HA -0.198 4.156 4.350 0.006 0.000 0.191 248 E C 1.889 178.503 176.600 0.024 0.000 0.985 248 E CA 1.403 57.802 56.400 -0.001 0.000 0.801 248 E CB -0.296 29.400 29.700 -0.007 0.000 0.750 248 E HN 0.810 nan 8.360 nan 0.000 0.452 249 Y N 1.364 121.614 120.300 -0.082 0.000 2.145 249 Y HA -0.183 4.370 4.550 0.006 0.000 0.286 249 Y C 1.971 177.828 175.900 -0.071 0.000 1.145 249 Y CA 1.349 59.406 58.100 -0.073 0.000 1.148 249 Y CB -0.098 38.311 38.460 -0.086 0.000 0.981 249 Y HN -0.056 nan 8.280 nan 0.000 0.507 250 L N -1.165 120.132 121.223 0.124 0.000 2.127 250 L HA -0.229 4.114 4.340 0.006 0.000 0.211 250 L C 2.177 179.016 176.870 -0.053 0.000 1.089 250 L CA 0.958 55.816 54.840 0.029 0.000 0.757 250 L CB -0.623 41.443 42.059 0.012 0.000 0.899 250 L HN 0.178 nan 8.230 nan 0.000 0.434 251 V N -0.717 119.165 119.914 -0.053 0.000 2.273 251 V HA -0.154 3.969 4.120 0.006 0.000 0.242 251 V C 2.413 178.451 176.094 -0.093 0.000 1.035 251 V CA 1.413 63.677 62.300 -0.060 0.000 1.013 251 V CB -0.370 31.428 31.823 -0.042 0.000 0.652 251 V HN 0.374 nan 8.190 nan 0.000 0.452 252 E N -0.044 120.086 120.200 -0.116 0.000 2.153 252 E HA -0.133 4.220 4.350 0.006 0.000 0.194 252 E C 2.027 178.500 176.600 -0.213 0.000 0.988 252 E CA 1.215 57.531 56.400 -0.141 0.000 0.811 252 E CB -0.027 29.596 29.700 -0.129 0.000 0.746 252 E HN 0.474 nan 8.360 nan 0.000 0.466 253 I N -0.305 120.060 120.570 -0.342 0.000 3.194 253 I HA 0.080 4.254 4.170 0.006 0.000 0.271 253 I C 1.896 177.859 176.117 -0.256 0.000 1.150 253 I CA 0.527 61.576 61.300 -0.419 0.000 1.440 253 I CB -1.108 36.319 38.000 -0.955 0.000 1.276 253 I HN -0.141 nan 8.210 nan 0.000 0.457 254 A N 0.687 123.385 122.820 -0.204 0.000 2.302 254 A HA 0.424 4.747 4.320 0.006 0.000 0.219 254 A C 1.570 179.113 177.584 -0.068 0.000 1.243 254 A CA 0.490 52.468 52.037 -0.098 0.000 0.856 254 A CB -1.103 17.867 19.000 -0.050 0.000 0.893 254 A HN 0.577 nan 8.150 nan 0.000 0.491 255 G N -0.597 108.155 108.800 -0.081 0.000 2.395 255 G HA2 0.050 4.014 3.960 0.006 0.000 0.300 255 G HA3 0.050 4.014 3.960 0.006 0.000 0.300 255 G C 0.408 175.286 174.900 -0.037 0.000 0.998 255 G CA 0.543 45.611 45.100 -0.054 0.000 1.046 255 G HN 1.498 nan 8.290 nan 0.000 0.513 256 A N 0.103 122.898 122.820 -0.041 0.000 2.286 256 A HA 0.830 5.153 4.320 0.006 0.000 0.286 256 A C -1.585 175.982 177.584 -0.028 0.000 1.097 256 A CA -1.361 50.658 52.037 -0.030 0.000 0.821 256 A CB 0.693 19.673 19.000 -0.033 0.000 1.076 256 A HN 0.247 nan 8.150 nan 0.000 0.490 257 P HA 0.204 nan 4.420 nan 0.000 0.271 257 P C 0.387 177.674 177.300 -0.022 0.000 1.220 257 P CA -0.175 62.913 63.100 -0.021 0.000 0.768 257 P CB 0.519 32.207 31.700 -0.019 0.000 0.848 258 R N 2.202 122.690 120.500 -0.020 0.000 2.170 258 R HA -0.208 4.135 4.340 0.006 0.000 0.242 258 R C 1.647 177.938 176.300 -0.016 0.000 1.145 258 R CA 1.315 57.405 56.100 -0.018 0.000 0.984 258 R CB -0.284 30.007 30.300 -0.016 0.000 0.869 258 R HN 0.619 nan 8.270 nan 0.000 0.455 259 E N 0.837 121.028 120.200 -0.016 0.000 2.136 259 E HA -0.262 4.092 4.350 0.006 0.000 0.202 259 E C 2.025 178.615 176.600 -0.016 0.000 1.019 259 E CA 1.887 58.277 56.400 -0.016 0.000 0.819 259 E CB -0.448 29.241 29.700 -0.019 0.000 0.739 259 E HN 0.548 nan 8.360 nan 0.000 0.458 260 I N -1.060 119.498 120.570 -0.019 0.000 2.530 260 I HA -0.244 3.930 4.170 0.006 0.000 0.257 260 I C 2.073 178.183 176.117 -0.012 0.000 1.179 260 I CA 1.201 62.489 61.300 -0.019 0.000 1.440 260 I CB -0.312 37.673 38.000 -0.025 0.000 1.087 260 I HN 0.020 nan 8.210 nan 0.000 0.440 261 L N 1.184 122.401 121.223 -0.010 0.000 2.201 261 L HA -0.110 4.234 4.340 0.006 0.000 0.212 261 L C 2.935 179.806 176.870 0.001 0.000 1.105 261 L CA 1.723 56.561 54.840 -0.004 0.000 0.775 261 L CB -0.481 41.575 42.059 -0.005 0.000 0.913 261 L HN 0.479 nan 8.230 nan 0.000 0.440 262 R N -1.427 119.071 120.500 -0.002 0.000 2.164 262 R HA 0.065 4.409 4.340 0.006 0.000 0.198 262 R C 1.960 178.258 176.300 -0.003 0.000 1.028 262 R CA 0.329 56.429 56.100 -0.000 0.000 1.083 262 R CB -0.598 29.700 30.300 -0.003 0.000 1.026 262 R HN -0.056 nan 8.270 nan 0.000 0.514 263 V N 2.577 122.486 119.914 -0.008 0.000 2.229 263 V HA -0.197 3.926 4.120 0.006 0.000 0.243 263 V C 1.099 177.186 176.094 -0.012 0.000 1.042 263 V CA 2.264 64.556 62.300 -0.012 0.000 1.000 263 V CB -0.746 31.066 31.823 -0.018 0.000 0.637 263 V HN 0.397 nan 8.190 nan 0.000 0.446 264 N N -0.546 118.146 118.700 -0.013 0.000 2.398 264 N HA 0.123 4.866 4.740 0.006 0.000 0.188 264 N C 0.133 175.644 175.510 0.001 0.000 1.122 264 N CA 0.001 53.043 53.050 -0.013 0.000 0.866 264 N CB 0.188 38.662 38.487 -0.022 0.000 0.970 264 N HN 0.303 nan 8.380 nan 0.000 0.462 265 V N 0.000 119.919 119.914 0.009 0.000 2.409 265 V HA 0.000 4.123 4.120 0.006 0.000 0.244 265 V CA 0.000 62.316 62.300 0.027 0.000 1.235 265 V CB 0.000 31.843 31.823 0.034 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556