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 3izr_1_I DATA FIRST_RESID 1 DATA SEQUENCE MGRRPARCYR QIKNKPYPKS RYCRGVPDPK IRIYDVGMKK KGVDEFPYCV DATA SEQUENCE HLVSWEKENV SSEALEAARI ACNKYMTKNA GKDAFHLRVR VHPFHVLRIN DATA SEQUENCE KMLSCAGADR LQTGMRGAFG KPQGTCARVD IGQVLLSVRC KESNAKHAEE DATA SEQUENCE ALRRAKFKFP GRQKIIHSRK WGFTKFTREE YVKL 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 G N 1.726 110.535 108.800 0.015 0.000 2.265 2 G HA2 0.233 4.193 3.960 0.000 0.000 0.240 2 G HA3 0.233 4.193 3.960 0.000 0.000 0.240 2 G C -0.102 174.812 174.900 0.024 0.000 1.270 2 G CA -0.159 44.951 45.100 0.017 0.000 0.901 2 G HN 0.544 nan 8.290 nan 0.000 0.507 3 R N 2.033 122.549 120.500 0.027 0.000 2.522 3 R HA 0.225 4.565 4.340 0.000 0.000 0.284 3 R C 0.326 176.656 176.300 0.051 0.000 1.032 3 R CA 0.478 56.601 56.100 0.037 0.000 1.049 3 R CB 0.484 30.804 30.300 0.032 0.000 0.956 3 R HN 0.490 nan 8.270 nan 0.000 0.422 4 R N 3.031 123.577 120.500 0.077 0.000 2.604 4 R HA 0.345 4.685 4.340 0.000 0.000 0.281 4 R C -2.411 173.969 176.300 0.132 0.000 1.020 4 R CA -1.816 54.357 56.100 0.121 0.000 0.899 4 R CB 2.189 32.612 30.300 0.206 0.000 1.205 4 R HN 0.529 nan 8.270 nan 0.000 0.450 5 P HA 0.243 nan 4.420 nan 0.000 0.286 5 P C -0.130 177.202 177.300 0.054 0.000 1.261 5 P CA -0.427 62.711 63.100 0.063 0.000 0.821 5 P CB 1.569 33.283 31.700 0.024 0.000 1.013 6 A N 2.908 125.765 122.820 0.062 0.000 2.168 6 A HA -0.118 4.203 4.320 0.000 0.000 0.215 6 A C 2.014 179.567 177.584 -0.051 0.000 1.152 6 A CA 0.656 52.742 52.037 0.082 0.000 0.716 6 A CB -0.548 18.514 19.000 0.105 0.000 0.794 6 A HN 0.518 nan 8.150 nan 0.000 0.465 7 R N -0.357 120.087 120.500 -0.093 0.000 2.105 7 R HA -0.161 4.179 4.340 0.000 0.000 0.239 7 R C 1.914 178.076 176.300 -0.231 0.000 1.135 7 R CA 1.748 57.778 56.100 -0.116 0.000 0.967 7 R CB -1.654 28.595 30.300 -0.086 0.000 0.861 7 R HN 0.567 nan 8.270 nan 0.000 0.442 8 C N -0.474 118.559 119.300 -0.445 0.000 2.413 8 C HA -0.096 4.364 4.460 0.000 0.000 0.277 8 C C 1.702 176.161 174.990 -0.885 0.000 1.265 8 C CA 0.446 59.033 59.018 -0.718 0.000 1.752 8 C CB -0.868 26.254 27.740 -1.030 0.000 1.998 8 C HN 0.457 nan 8.230 nan 0.000 0.489 9 Y N 0.026 120.342 120.300 0.028 0.000 2.458 9 Y HA 0.189 4.739 4.550 -0.000 0.000 0.256 9 Y C 2.267 178.199 175.900 0.054 0.000 1.159 9 Y CA -0.169 57.953 58.100 0.036 0.000 1.261 9 Y CB -0.873 37.599 38.460 0.021 0.000 1.119 9 Y HN 0.252 nan 8.280 nan 0.000 0.524 10 R N 1.046 121.547 120.500 0.000 0.000 2.075 10 R HA -0.079 4.261 4.340 0.000 0.000 0.232 10 R C 0.265 176.590 176.300 0.041 0.000 1.126 10 R CA 0.911 57.030 56.100 0.032 0.000 0.963 10 R CB -0.052 30.249 30.300 0.001 0.000 0.858 10 R HN 0.317 nan 8.270 nan 0.000 0.435 11 Q N 1.027 120.842 119.800 0.026 0.000 2.311 11 Q HA 0.070 4.410 4.340 0.000 0.000 0.272 11 Q C -0.403 175.635 176.000 0.063 0.000 1.012 11 Q CA -0.055 55.767 55.803 0.033 0.000 0.891 11 Q CB 1.101 29.850 28.738 0.017 0.000 1.201 11 Q HN 0.365 nan 8.270 nan 0.000 0.391 12 I N 3.543 124.137 120.570 0.040 0.000 2.472 12 I HA -0.086 4.084 4.170 0.000 0.000 0.305 12 I C 1.191 177.326 176.117 0.030 0.000 1.196 12 I CA 0.640 61.957 61.300 0.029 0.000 1.613 12 I CB -0.204 37.791 38.000 -0.009 0.000 1.501 12 I HN 0.689 nan 8.210 nan 0.000 0.754 13 K N 3.552 123.994 120.400 0.070 0.000 2.443 13 K HA 0.161 4.481 4.320 0.000 0.000 0.200 13 K C 0.268 176.916 176.600 0.080 0.000 1.278 13 K CA 0.016 56.341 56.287 0.062 0.000 0.925 13 K CB 0.611 33.152 32.500 0.068 0.000 1.225 13 K HN 0.438 nan 8.250 nan 0.000 0.514 14 N N 0.944 119.730 118.700 0.144 0.000 2.477 14 N HA 0.123 4.863 4.740 0.000 0.000 0.284 14 N C -1.139 174.461 175.510 0.150 0.000 1.182 14 N CA -0.709 52.442 53.050 0.169 0.000 0.949 14 N CB 1.318 39.944 38.487 0.232 0.000 1.204 14 N HN -0.097 nan 8.380 nan 0.000 0.526 15 K N 1.257 121.730 120.400 0.122 0.000 2.469 15 K HA 0.090 4.410 4.320 0.000 0.000 0.274 15 K C -2.260 174.214 176.600 -0.210 0.000 0.983 15 K CA -0.844 55.405 56.287 -0.063 0.000 0.974 15 K CB 0.230 32.673 32.500 -0.095 0.000 0.913 15 K HN 0.441 nan 8.250 nan 0.000 0.493 16 P HA 0.191 nan 4.420 nan 0.000 0.295 16 P C -1.583 175.483 177.300 -0.389 0.000 1.354 16 P CA -0.281 62.656 63.100 -0.271 0.000 0.814 16 P CB 0.217 31.762 31.700 -0.260 0.000 0.935 17 Y N 5.838 126.248 120.300 0.182 0.000 2.356 17 Y HA 0.394 4.944 4.550 0.001 0.000 0.334 17 Y C -1.551 174.436 175.900 0.145 0.000 0.958 17 Y CA -1.746 56.422 58.100 0.114 0.000 1.196 17 Y CB 2.487 40.988 38.460 0.069 0.000 1.137 17 Y HN 0.334 nan 8.280 nan 0.000 0.485 18 P HA 0.167 nan 4.420 nan 0.000 0.357 18 P C -0.827 176.577 177.300 0.173 0.000 1.462 18 P CA -0.299 62.924 63.100 0.205 0.000 1.508 18 P CB 0.636 32.444 31.700 0.179 0.000 1.681 19 K N 1.271 121.784 120.400 0.188 0.000 2.127 19 K HA 0.171 4.491 4.320 0.000 0.000 0.261 19 K C 1.472 178.191 176.600 0.197 0.000 1.129 19 K CA 0.068 56.474 56.287 0.197 0.000 0.993 19 K CB 0.416 33.065 32.500 0.248 0.000 1.410 19 K HN 0.071 nan 8.250 nan 0.000 0.380 20 S N 2.629 118.411 115.700 0.136 0.000 2.380 20 S HA -0.274 4.197 4.470 0.000 0.000 0.229 20 S C 1.699 176.333 174.600 0.057 0.000 1.043 20 S CA 1.064 59.319 58.200 0.093 0.000 1.038 20 S CB -0.141 63.101 63.200 0.069 0.000 0.872 20 S HN 0.565 nan 8.310 nan 0.000 0.456 21 R N -0.532 119.981 120.500 0.021 0.000 2.193 21 R HA 0.109 4.449 4.340 0.000 0.000 0.213 21 R C 1.707 177.850 176.300 -0.261 0.000 1.055 21 R CA 1.212 57.235 56.100 -0.128 0.000 0.995 21 R CB -0.247 29.933 30.300 -0.200 0.000 0.893 21 R HN 0.574 nan 8.270 nan 0.000 0.459 22 Y N -0.752 119.575 120.300 0.045 0.000 2.396 22 Y HA 0.060 4.610 4.550 -0.000 0.000 0.292 22 Y C 1.256 177.182 175.900 0.044 0.000 1.128 22 Y CA -0.189 57.939 58.100 0.047 0.000 1.194 22 Y CB 0.194 38.685 38.460 0.052 0.000 1.124 22 Y HN -0.112 nan 8.280 nan 0.000 0.543 23 C N 3.863 123.287 119.300 0.207 0.000 2.485 23 C HA 0.210 4.670 4.460 0.000 0.000 0.408 23 C C 0.633 175.672 174.990 0.080 0.000 1.034 23 C CA -0.942 58.150 59.018 0.122 0.000 1.267 23 C CB -2.536 25.271 27.740 0.112 0.000 1.703 23 C HN 0.254 nan 8.230 nan 0.000 0.530 24 R N 1.093 121.636 120.500 0.071 0.000 2.641 24 R HA 0.432 4.772 4.340 0.000 0.000 0.269 24 R C 1.402 177.725 176.300 0.039 0.000 1.074 24 R CA 0.721 56.849 56.100 0.048 0.000 1.133 24 R CB 0.202 30.529 30.300 0.046 0.000 1.029 24 R HN 0.876 nan 8.270 nan 0.000 0.488 25 G N 0.481 109.298 108.800 0.027 0.000 2.162 25 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 25 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 25 G C 0.211 175.122 174.900 0.018 0.000 0.976 25 G CA 0.038 45.151 45.100 0.021 0.000 0.655 25 G HN 0.423 nan 8.290 nan 0.000 0.533 26 V N 3.331 123.260 119.914 0.025 0.000 2.557 26 V HA 0.324 4.444 4.120 0.000 0.000 0.301 26 V C -0.167 175.940 176.094 0.021 0.000 1.026 26 V CA 0.022 62.337 62.300 0.026 0.000 1.137 26 V CB 0.728 32.576 31.823 0.042 0.000 0.917 26 V HN 0.463 nan 8.190 nan 0.000 0.484 27 P HA 0.363 nan 4.420 nan 0.000 0.283 27 P C -1.057 176.255 177.300 0.020 0.000 1.278 27 P CA -0.855 62.254 63.100 0.014 0.000 0.834 27 P CB 0.637 32.340 31.700 0.005 0.000 1.150 28 D N 1.546 121.958 120.400 0.020 0.000 3.139 28 D HA -0.033 4.607 4.640 0.000 0.000 0.212 28 D C -1.505 174.816 176.300 0.035 0.000 1.084 28 D CA 0.299 54.314 54.000 0.025 0.000 0.777 28 D CB -0.955 39.858 40.800 0.021 0.000 1.156 28 D HN 0.310 nan 8.370 nan 0.000 0.537 29 P HA 0.391 nan 4.420 nan 0.000 0.277 29 P C -0.455 176.893 177.300 0.079 0.000 1.271 29 P CA -0.596 62.544 63.100 0.066 0.000 0.795 29 P CB 1.352 33.105 31.700 0.088 0.000 1.101 30 K N -0.532 119.929 120.400 0.101 0.000 2.548 30 K HA 0.477 4.797 4.320 0.000 0.000 0.282 30 K C -0.179 176.511 176.600 0.149 0.000 1.006 30 K CA -0.950 55.409 56.287 0.120 0.000 0.892 30 K CB 1.616 34.157 32.500 0.068 0.000 1.499 30 K HN 0.338 nan 8.250 nan 0.000 0.433 31 I N 2.200 122.866 120.570 0.160 0.000 2.813 31 I HA -0.025 4.145 4.170 0.000 0.000 0.287 31 I C 1.571 177.852 176.117 0.273 0.000 1.196 31 I CA 0.183 61.601 61.300 0.197 0.000 1.421 31 I CB 0.263 38.350 38.000 0.146 0.000 1.365 31 I HN 0.523 nan 8.210 nan 0.000 0.591 32 R N 4.441 125.032 120.500 0.151 0.000 2.120 32 R HA 0.008 4.348 4.340 0.000 0.000 0.234 32 R C 0.179 176.523 176.300 0.073 0.000 1.123 32 R CA 1.181 57.337 56.100 0.093 0.000 0.975 32 R CB -0.436 29.899 30.300 0.058 0.000 0.866 32 R HN 0.658 nan 8.270 nan 0.000 0.446 33 I N -4.826 115.818 120.570 0.123 0.000 2.656 33 I HA 0.244 4.414 4.170 0.000 0.000 0.292 33 I C -0.248 176.020 176.117 0.252 0.000 1.144 33 I CA -1.103 60.254 61.300 0.095 0.000 1.038 33 I CB 1.556 39.583 38.000 0.046 0.000 1.244 33 I HN -0.272 nan 8.210 nan 0.000 0.420 34 Y N 1.358 121.667 120.300 0.014 0.000 2.301 34 Y HA 0.208 4.758 4.550 -0.000 0.000 0.295 34 Y C 0.405 176.334 175.900 0.048 0.000 1.119 34 Y CA 0.185 58.312 58.100 0.045 0.000 1.162 34 Y CB -0.252 38.233 38.460 0.042 0.000 1.046 34 Y HN 0.539 nan 8.280 nan 0.000 0.538 35 D N -0.061 120.451 120.400 0.186 0.000 2.233 35 D HA 0.434 5.074 4.640 0.000 0.000 0.240 35 D C -0.712 175.628 176.300 0.067 0.000 1.074 35 D CA -0.065 54.001 54.000 0.110 0.000 0.838 35 D CB 2.398 43.249 40.800 0.084 0.000 1.124 35 D HN -0.270 nan 8.370 nan 0.000 0.475 36 V N 1.762 121.705 119.914 0.049 0.000 2.487 36 V HA 0.895 5.015 4.120 0.000 0.000 0.298 36 V C 0.845 176.943 176.094 0.007 0.000 1.028 36 V CA -0.141 62.180 62.300 0.035 0.000 0.860 36 V CB 0.957 32.806 31.823 0.043 0.000 0.991 36 V HN 0.843 nan 8.190 nan 0.000 0.427 37 G N 4.330 113.134 108.800 0.006 0.000 2.341 37 G HA2 -0.080 3.880 3.960 0.000 0.000 0.196 37 G HA3 -0.080 3.880 3.960 0.000 0.000 0.196 37 G C -0.361 174.541 174.900 0.002 0.000 1.231 37 G CA -0.481 44.612 45.100 -0.011 0.000 1.155 37 G HN 0.567 nan 8.290 nan 0.000 0.529 38 M N 1.185 120.787 119.600 0.002 0.000 2.150 38 M HA 0.410 4.890 4.480 0.000 0.000 0.278 38 M C 0.738 177.072 176.300 0.057 0.000 1.213 38 M CA 1.671 57.004 55.300 0.055 0.000 1.147 38 M CB 0.167 32.853 32.600 0.143 0.000 1.371 38 M HN 0.805 nan 8.290 nan 0.000 0.444 39 K N -0.291 120.153 120.400 0.074 0.000 2.659 39 K HA 0.183 4.503 4.320 0.000 0.000 0.179 39 K C -1.049 175.583 176.600 0.053 0.000 1.661 39 K CA -0.286 56.034 56.287 0.056 0.000 0.651 39 K CB -0.460 32.061 32.500 0.035 0.000 1.319 39 K HN 0.541 nan 8.250 nan 0.000 0.380 40 K N 0.392 120.833 120.400 0.070 0.000 2.598 40 K HA 0.254 4.574 4.320 0.000 0.000 0.169 40 K C -1.035 175.602 176.600 0.062 0.000 1.370 40 K CA -0.249 56.072 56.287 0.056 0.000 1.121 40 K CB 1.043 33.574 32.500 0.051 0.000 1.178 40 K HN 0.202 nan 8.250 nan 0.000 0.536 41 K N -2.130 118.326 120.400 0.093 0.000 2.658 41 K HA 0.641 4.961 4.320 0.000 0.000 0.293 41 K C 0.074 176.759 176.600 0.142 0.000 1.026 41 K CA -0.298 56.053 56.287 0.107 0.000 0.871 41 K CB 1.555 34.160 32.500 0.175 0.000 1.524 41 K HN -0.009 nan 8.250 nan 0.000 0.400 42 G N -1.015 107.869 108.800 0.140 0.000 2.682 42 G HA2 0.217 4.177 3.960 0.000 0.000 0.200 42 G HA3 0.217 4.177 3.960 0.000 0.000 0.200 42 G C 0.041 175.063 174.900 0.204 0.000 1.179 42 G CA 0.472 45.656 45.100 0.140 0.000 0.718 42 G HN 0.254 nan 8.290 nan 0.000 0.685 43 V N 1.462 121.465 119.914 0.148 0.000 3.245 43 V HA 0.103 4.223 4.120 0.000 0.000 0.246 43 V C 1.937 178.033 176.094 0.003 0.000 1.487 43 V CA 1.086 63.480 62.300 0.157 0.000 1.154 43 V CB 0.594 32.435 31.823 0.031 0.000 0.971 43 V HN 0.548 nan 8.190 nan 0.000 0.443 44 D N 1.943 122.269 120.400 -0.123 0.000 2.978 44 D HA -0.389 4.251 4.640 0.000 0.000 0.235 44 D C 1.638 177.738 176.300 -0.334 0.000 1.081 44 D CA 2.529 56.401 54.000 -0.213 0.000 0.925 44 D CB -0.420 40.264 40.800 -0.194 0.000 1.070 44 D HN 0.531 nan 8.370 nan 0.000 0.494 45 E N -0.957 118.839 120.200 -0.673 0.000 2.489 45 E HA 0.061 4.411 4.350 0.000 0.000 0.193 45 E C -0.039 176.186 176.600 -0.625 0.000 1.057 45 E CA -0.226 55.773 56.400 -0.668 0.000 0.866 45 E CB 0.085 29.328 29.700 -0.762 0.000 0.916 45 E HN 0.442 nan 8.360 nan 0.000 0.500 46 F N 1.202 121.116 119.950 -0.060 0.000 2.434 46 F HA 0.294 4.821 4.527 0.000 0.000 0.316 46 F C -1.840 173.853 175.800 -0.179 0.000 1.222 46 F CA -2.073 55.881 58.000 -0.078 0.000 1.207 46 F CB 1.073 40.038 39.000 -0.059 0.000 1.466 46 F HN -0.078 nan 8.300 nan 0.000 0.545 47 P HA -0.027 nan 4.420 nan 0.000 0.258 47 P C -0.994 175.918 177.300 -0.647 0.000 1.559 47 P CA 0.567 63.460 63.100 -0.345 0.000 0.855 47 P CB -0.302 31.324 31.700 -0.123 0.000 1.594 48 Y N -1.039 118.901 120.300 -0.600 0.000 2.441 48 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 48 Y C -0.415 175.330 175.900 -0.259 0.000 1.061 48 Y CA -0.660 57.155 58.100 -0.474 0.000 1.032 48 Y CB 1.604 39.985 38.460 -0.132 0.000 1.266 48 Y HN -0.048 nan 8.280 nan 0.000 0.441 49 C N 5.394 124.771 119.300 0.128 0.000 2.417 49 C HA 0.912 5.372 4.460 0.000 0.000 0.324 49 C C -0.748 174.399 174.990 0.262 0.000 1.240 49 C CA -0.528 58.625 59.018 0.226 0.000 1.632 49 C CB -0.309 27.590 27.740 0.265 0.000 2.241 49 C HN 0.656 nan 8.230 nan 0.000 0.499 50 V N 3.925 123.979 119.914 0.233 0.000 2.680 50 V HA 0.678 4.798 4.120 0.000 0.000 0.309 50 V C -0.673 175.617 176.094 0.327 0.000 1.052 50 V CA -0.374 62.078 62.300 0.253 0.000 0.908 50 V CB 1.393 33.362 31.823 0.243 0.000 1.001 50 V HN 1.003 nan 8.190 nan 0.000 0.431 51 H N 2.702 121.858 119.070 0.143 0.000 2.797 51 H HA 0.730 5.286 4.556 0.000 0.000 0.372 51 H C -1.496 173.881 175.328 0.082 0.000 1.168 51 H CA -0.987 55.119 56.048 0.096 0.000 1.163 51 H CB 2.623 32.433 29.762 0.079 0.000 1.778 51 H HN 0.652 nan 8.280 nan 0.000 0.551 52 L N 2.976 124.298 121.223 0.164 0.000 2.325 52 L HA 0.354 4.694 4.340 0.000 0.000 0.281 52 L C -1.070 175.836 176.870 0.060 0.000 1.004 52 L CA -0.722 54.184 54.840 0.111 0.000 0.823 52 L CB 1.206 43.331 42.059 0.109 0.000 1.236 52 L HN 0.436 nan 8.230 nan 0.000 0.415 53 V N 1.591 121.552 119.914 0.078 0.000 2.540 53 V HA 0.654 4.774 4.120 0.000 0.000 0.302 53 V C 0.122 176.252 176.094 0.060 0.000 1.035 53 V CA -0.657 61.674 62.300 0.052 0.000 0.873 53 V CB 1.426 33.301 31.823 0.088 0.000 0.992 53 V HN 0.772 nan 8.190 nan 0.000 0.428 54 S N 4.302 120.006 115.700 0.006 0.000 2.531 54 S HA 0.181 4.651 4.470 0.000 0.000 0.279 54 S C 0.450 175.126 174.600 0.126 0.000 1.305 54 S CA -0.407 57.806 58.200 0.022 0.000 1.058 54 S CB 0.341 63.498 63.200 -0.072 0.000 0.899 54 S HN 1.010 nan 8.310 nan 0.000 0.493 55 W N 3.913 125.180 121.300 -0.055 0.000 2.658 55 W HA 0.137 4.797 4.660 -0.000 0.000 0.263 55 W C -0.134 176.358 176.519 -0.045 0.000 1.274 55 W CA 0.336 57.656 57.345 -0.041 0.000 1.343 55 W CB 0.250 29.692 29.460 -0.030 0.000 1.106 55 W HN 0.673 nan 8.180 nan 0.000 0.615 56 E N 2.301 122.602 120.200 0.168 0.000 2.216 56 E HA 0.062 4.412 4.350 0.000 0.000 0.260 56 E C -0.339 176.265 176.600 0.006 0.000 0.880 56 E CA -0.599 55.854 56.400 0.087 0.000 0.765 56 E CB 1.417 31.189 29.700 0.119 0.000 1.174 56 E HN -0.190 nan 8.360 nan 0.000 0.417 57 K N 3.614 124.005 120.400 -0.015 0.000 2.315 57 K HA 0.267 4.587 4.320 0.000 0.000 0.291 57 K C -0.516 176.070 176.600 -0.023 0.000 1.074 57 K CA 0.179 56.447 56.287 -0.032 0.000 0.936 57 K CB 0.746 33.222 32.500 -0.040 0.000 1.049 57 K HN 0.528 nan 8.250 nan 0.000 0.471 58 E N 2.265 122.446 120.200 -0.032 0.000 2.430 58 E HA 0.267 4.617 4.350 0.000 0.000 0.279 58 E C -1.057 175.540 176.600 -0.005 0.000 1.003 58 E CA -1.031 55.362 56.400 -0.012 0.000 0.801 58 E CB 1.346 31.041 29.700 -0.009 0.000 1.313 58 E HN 0.506 nan 8.360 nan 0.000 0.459 59 N N 1.188 119.913 118.700 0.041 0.000 2.415 59 N HA 0.176 4.916 4.740 0.000 0.000 0.246 59 N C -0.786 174.759 175.510 0.058 0.000 1.078 59 N CA -0.032 53.065 53.050 0.078 0.000 0.942 59 N CB 1.206 39.807 38.487 0.189 0.000 1.140 59 N HN 0.103 nan 8.380 nan 0.000 0.501 60 V N 1.832 121.749 119.914 0.005 0.000 2.465 60 V HA 0.129 4.250 4.120 0.000 0.000 0.279 60 V C 0.940 177.050 176.094 0.027 0.000 1.045 60 V CA -0.844 61.457 62.300 0.002 0.000 0.938 60 V CB 1.238 33.013 31.823 -0.079 0.000 0.986 60 V HN 0.698 nan 8.190 nan 0.000 0.467 61 S N 3.309 119.048 115.700 0.064 0.000 2.568 61 S HA 0.021 4.491 4.470 0.000 0.000 0.282 61 S C 1.476 176.095 174.600 0.032 0.000 1.338 61 S CA 0.452 58.688 58.200 0.061 0.000 1.045 61 S CB 1.099 64.350 63.200 0.083 0.000 0.873 61 S HN 0.789 nan 8.310 nan 0.000 0.516 62 S N 1.175 116.886 115.700 0.017 0.000 2.370 62 S HA -0.157 4.314 4.470 0.000 0.000 0.226 62 S C 1.769 176.380 174.600 0.019 0.000 1.033 62 S CA 1.673 59.876 58.200 0.005 0.000 1.011 62 S CB -0.678 62.527 63.200 0.008 0.000 0.852 62 S HN 0.869 nan 8.310 nan 0.000 0.457 63 E N 0.840 121.058 120.200 0.029 0.000 2.106 63 E HA 0.091 4.441 4.350 0.000 0.000 0.192 63 E C 2.057 178.684 176.600 0.044 0.000 0.984 63 E CA 1.062 57.482 56.400 0.035 0.000 0.806 63 E CB -0.473 29.247 29.700 0.033 0.000 0.750 63 E HN 0.515 nan 8.360 nan 0.000 0.458 64 A N 0.610 123.466 122.820 0.060 0.000 1.940 64 A HA -0.171 4.149 4.320 0.000 0.000 0.219 64 A C 1.999 179.645 177.584 0.103 0.000 1.176 64 A CA 1.093 53.184 52.037 0.089 0.000 0.631 64 A CB -0.575 18.504 19.000 0.130 0.000 0.814 64 A HN 0.269 nan 8.150 nan 0.000 0.446 65 L N -0.334 120.928 121.223 0.066 0.000 2.012 65 L HA -0.200 4.141 4.340 0.000 0.000 0.210 65 L C 2.550 179.442 176.870 0.037 0.000 1.073 65 L CA 2.508 57.370 54.840 0.037 0.000 0.748 65 L CB -1.408 40.625 42.059 -0.044 0.000 0.891 65 L HN 0.632 nan 8.230 nan 0.000 0.431 66 E N 0.075 120.295 120.200 0.034 0.000 2.051 66 E HA -0.164 4.186 4.350 0.000 0.000 0.192 66 E C 2.166 178.788 176.600 0.037 0.000 0.991 66 E CA 1.577 58.001 56.400 0.039 0.000 0.799 66 E CB -0.082 29.642 29.700 0.040 0.000 0.748 66 E HN 0.340 nan 8.360 nan 0.000 0.449 67 A N 0.882 123.723 122.820 0.035 0.000 1.877 67 A HA -0.050 4.270 4.320 0.000 0.000 0.216 67 A C 2.473 180.062 177.584 0.009 0.000 1.186 67 A CA 2.189 54.239 52.037 0.022 0.000 0.620 67 A CB -1.132 17.881 19.000 0.021 0.000 0.822 67 A HN 0.416 nan 8.150 nan 0.000 0.443 68 A N -0.230 122.601 122.820 0.018 0.000 1.902 68 A HA -0.173 4.147 4.320 0.000 0.000 0.217 68 A C 2.296 179.892 177.584 0.019 0.000 1.181 68 A CA 1.751 53.781 52.037 -0.011 0.000 0.623 68 A CB -0.535 18.503 19.000 0.062 0.000 0.818 68 A HN 0.490 nan 8.150 nan 0.000 0.443 69 R N 0.071 120.597 120.500 0.043 0.000 2.081 69 R HA -0.079 4.261 4.340 0.000 0.000 0.235 69 R C 1.951 178.272 176.300 0.036 0.000 1.131 69 R CA 1.966 58.091 56.100 0.041 0.000 0.960 69 R CB -0.656 29.671 30.300 0.046 0.000 0.856 69 R HN 0.535 nan 8.270 nan 0.000 0.436 70 I N 0.955 121.544 120.570 0.032 0.000 2.315 70 I HA -0.189 3.981 4.170 0.000 0.000 0.248 70 I C 2.312 178.447 176.117 0.030 0.000 1.117 70 I CA 1.294 62.612 61.300 0.030 0.000 1.404 70 I CB -0.179 37.837 38.000 0.027 0.000 1.071 70 I HN 0.282 nan 8.210 nan 0.000 0.419 71 A N -0.416 122.416 122.820 0.020 0.000 1.902 71 A HA -0.300 4.020 4.320 0.000 0.000 0.217 71 A C 2.523 180.135 177.584 0.047 0.000 1.181 71 A CA 1.843 53.894 52.037 0.022 0.000 0.623 71 A CB -1.529 17.468 19.000 -0.005 0.000 0.818 71 A HN 0.659 nan 8.150 nan 0.000 0.443 72 C N 0.172 119.491 119.300 0.031 0.000 2.432 72 C HA -0.129 4.331 4.460 0.000 0.000 0.277 72 C C 2.562 177.590 174.990 0.064 0.000 1.249 72 C CA 1.487 60.527 59.018 0.037 0.000 1.725 72 C CB -1.883 25.867 27.740 0.017 0.000 2.028 72 C HN 0.701 nan 8.230 nan 0.000 0.477 73 N N -0.080 118.651 118.700 0.052 0.000 2.166 73 N HA -0.181 4.559 4.740 0.000 0.000 0.186 73 N C 1.872 177.416 175.510 0.055 0.000 1.019 73 N CA 1.214 54.294 53.050 0.050 0.000 0.856 73 N CB -0.255 38.258 38.487 0.043 0.000 0.993 73 N HN 0.591 nan 8.380 nan 0.000 0.426 74 K N 0.336 120.771 120.400 0.058 0.000 2.097 74 K HA -0.174 4.146 4.320 0.000 0.000 0.205 74 K C 1.870 178.497 176.600 0.045 0.000 1.050 74 K CA 0.990 57.304 56.287 0.045 0.000 0.938 74 K CB -0.140 32.382 32.500 0.036 0.000 0.718 74 K HN 0.167 nan 8.250 nan 0.000 0.442 75 Y N 1.033 121.332 120.300 -0.002 0.000 2.224 75 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 75 Y C 2.009 177.934 175.900 0.042 0.000 1.146 75 Y CA 1.888 59.986 58.100 -0.003 0.000 1.182 75 Y CB -0.000 38.423 38.460 -0.061 0.000 0.983 75 Y HN 0.060 nan 8.280 nan 0.000 0.524 76 M N -1.603 118.053 119.600 0.095 0.000 2.065 76 M HA -0.289 4.191 4.480 0.000 0.000 0.259 76 M C 2.402 178.811 176.300 0.180 0.000 1.071 76 M CA 2.465 57.870 55.300 0.174 0.000 1.109 76 M CB -0.831 31.826 32.600 0.097 0.000 1.313 76 M HN 0.186 nan 8.290 nan 0.000 0.408 77 T N -0.242 114.351 114.554 0.066 0.000 2.857 77 T HA -0.116 4.234 4.350 0.000 0.000 0.266 77 T C 1.682 176.369 174.700 -0.022 0.000 1.048 77 T CA 1.228 63.341 62.100 0.022 0.000 1.139 77 T CB -0.070 68.806 68.868 0.013 0.000 0.874 77 T HN 0.253 nan 8.240 nan 0.000 0.455 78 K N 0.352 120.716 120.400 -0.060 0.000 2.525 78 K HA 0.109 4.429 4.320 0.000 0.000 0.192 78 K C 1.576 178.075 176.600 -0.167 0.000 1.029 78 K CA 0.747 56.968 56.287 -0.111 0.000 1.029 78 K CB -0.012 32.413 32.500 -0.125 0.000 0.814 78 K HN 0.429 nan 8.250 nan 0.000 0.503 79 N N -1.995 116.612 118.700 -0.155 0.000 2.011 79 N HA 0.113 4.853 4.740 0.000 0.000 0.228 79 N C -0.040 175.314 175.510 -0.258 0.000 1.378 79 N CA 0.309 53.246 53.050 -0.189 0.000 0.852 79 N CB 1.001 39.341 38.487 -0.245 0.000 1.111 79 N HN 0.081 nan 8.380 nan 0.000 0.497 80 A N 0.122 122.830 122.820 -0.186 0.000 2.699 80 A HA 0.557 4.877 4.320 0.000 0.000 0.242 80 A C 0.614 178.148 177.584 -0.082 0.000 1.142 80 A CA 0.433 52.332 52.037 -0.230 0.000 1.008 80 A CB 0.111 18.825 19.000 -0.477 0.000 1.232 80 A HN 0.362 nan 8.150 nan 0.000 0.574 81 G N 0.325 109.101 108.800 -0.039 0.000 2.757 81 G HA2 -0.178 3.782 3.960 0.000 0.000 0.638 81 G HA3 -0.178 3.782 3.960 0.000 0.000 0.638 81 G C 0.485 175.386 174.900 0.003 0.000 1.344 81 G CA 0.248 45.337 45.100 -0.018 0.000 0.855 81 G HN 0.581 nan 8.290 nan 0.000 0.537 82 K N -0.370 120.032 120.400 0.004 0.000 2.025 82 K HA 0.156 4.476 4.320 0.000 0.000 0.207 82 K C 1.571 178.181 176.600 0.016 0.000 1.049 82 K CA 2.303 58.596 56.287 0.010 0.000 0.933 82 K CB -0.209 32.295 32.500 0.007 0.000 0.714 82 K HN 0.990 nan 8.250 nan 0.000 0.438 83 D N -0.162 120.250 120.400 0.020 0.000 2.863 83 D HA 0.517 5.157 4.640 0.000 0.000 0.323 83 D C 0.022 176.348 176.300 0.043 0.000 1.286 83 D CA 0.152 54.171 54.000 0.031 0.000 0.921 83 D CB 0.540 nan 40.800 nan 0.000 1.024 83 D HN 0.479 nan 8.370 nan 0.000 0.505 84 A N -0.020 122.817 122.820 0.028 0.000 3.155 84 A HA 0.832 5.152 4.320 0.000 0.000 0.170 84 A C 1.579 179.160 177.584 -0.006 0.000 2.084 84 A CA 0.539 52.591 52.037 0.026 0.000 1.019 84 A CB -0.790 nan 19.000 nan 0.000 1.912 84 A HN 1.272 nan 8.150 nan 0.000 0.816 85 F N -1.777 118.075 119.950 -0.164 0.000 2.098 85 F HA 0.497 5.024 4.527 0.000 0.000 0.215 85 F C 1.027 176.477 175.800 -0.583 0.000 0.812 85 F CA 0.586 58.150 58.000 -0.727 0.000 1.147 85 F CB -0.931 nan 39.000 nan 0.000 2.069 85 F HN 1.438 nan 8.300 nan 0.000 0.613 86 H N -1.639 117.053 119.070 -0.630 0.000 2.966 86 H HA 0.836 5.392 4.556 0.000 0.000 0.347 86 H C -0.908 174.333 175.328 -0.145 0.000 1.048 86 H CA -0.462 55.429 56.048 -0.261 0.000 1.295 86 H CB 0.248 nan 29.762 nan 0.000 1.744 86 H HN 2.210 nan 8.280 nan 0.000 0.513 87 L N 1.904 123.093 121.223 -0.057 0.000 2.325 87 L HA 0.935 5.275 4.340 0.000 0.000 0.279 87 L C 0.607 177.495 176.870 0.030 0.000 1.054 87 L CA -0.887 53.952 54.840 -0.003 0.000 0.804 87 L CB 0.813 nan 42.059 nan 0.000 1.200 87 L HN 1.128 nan 8.230 nan 0.000 0.436 88 R N 2.247 122.775 120.500 0.048 0.000 2.513 88 R HA 0.728 5.068 4.340 0.000 0.000 0.301 88 R C -1.549 174.784 176.300 0.054 0.000 0.968 88 R CA -0.417 55.729 56.100 0.076 0.000 0.872 88 R CB 1.901 32.250 30.300 0.082 0.000 1.177 88 R HN 0.647 nan 8.270 nan 0.000 0.444 89 V N 5.293 125.253 119.914 0.078 0.000 2.546 89 V HA 0.331 4.451 4.120 0.000 0.000 0.284 89 V C 0.957 177.041 176.094 -0.016 0.000 1.050 89 V CA -0.326 61.969 62.300 -0.008 0.000 0.981 89 V CB 1.355 33.149 31.823 -0.049 0.000 0.990 89 V HN 0.807 nan 8.190 nan 0.000 0.474 90 R N 2.851 123.195 120.500 -0.260 0.000 2.566 90 R HA 0.312 4.652 4.340 0.000 0.000 0.388 90 R C -1.153 174.760 176.300 -0.645 0.000 0.989 90 R CA 0.193 56.116 56.100 -0.295 0.000 1.164 90 R CB 1.075 31.313 30.300 -0.102 0.000 1.459 90 R HN 0.552 nan 8.270 nan 0.000 0.553 91 V N 2.137 121.513 119.914 -0.897 0.000 2.656 91 V HA 0.543 4.663 4.120 0.000 0.000 0.307 91 V C -0.646 174.846 176.094 -1.003 0.000 1.051 91 V CA -0.863 60.974 62.300 -0.772 0.000 0.893 91 V CB 1.940 33.533 31.823 -0.383 0.000 0.999 91 V HN 0.193 nan 8.190 nan 0.000 0.426 92 H N 3.923 122.608 119.070 -0.641 0.000 2.949 92 H HA 0.534 5.090 4.556 0.000 0.000 0.356 92 H C -2.710 172.023 175.328 -0.992 0.000 1.212 92 H CA -2.121 53.513 56.048 -0.689 0.000 1.136 92 H CB 2.740 32.277 29.762 -0.375 0.000 1.869 92 H HN 0.333 nan 8.280 nan 0.000 0.556 93 P HA 0.197 nan 4.420 nan 0.000 0.219 93 P C 0.332 177.574 177.300 -0.096 0.000 1.847 93 P CA -0.190 62.742 63.100 -0.280 0.000 1.110 93 P CB -0.722 30.924 31.700 -0.090 0.000 1.839 94 F N -0.119 119.894 119.950 0.104 0.000 2.134 94 F HA -0.116 4.411 4.527 0.000 0.000 0.299 94 F C 1.582 177.477 175.800 0.158 0.000 1.097 94 F CA 0.655 58.720 58.000 0.108 0.000 1.264 94 F CB -0.664 38.376 39.000 0.066 0.000 1.001 94 F HN 0.289 nan 8.300 nan 0.000 0.479 95 H N 1.352 120.553 119.070 0.218 0.000 2.908 95 H HA 0.296 4.852 4.556 0.000 0.000 0.269 95 H C -0.643 174.751 175.328 0.109 0.000 1.303 95 H CA -1.125 55.022 56.048 0.164 0.000 1.341 95 H CB -0.107 29.740 29.762 0.143 0.000 1.519 95 H HN -0.210 nan 8.280 nan 0.000 0.505 96 V N 7.247 127.246 119.914 0.142 0.000 2.458 96 V HA -0.067 4.053 4.120 0.000 0.000 0.287 96 V C 0.743 176.758 176.094 -0.130 0.000 1.009 96 V CA 0.032 62.342 62.300 0.017 0.000 1.091 96 V CB -0.216 31.642 31.823 0.058 0.000 0.960 96 V HN 0.618 nan 8.190 nan 0.000 0.476 97 L N 7.162 128.278 121.223 -0.178 0.000 2.407 97 L HA 0.306 4.646 4.340 0.000 0.000 0.282 97 L C 1.292 178.048 176.870 -0.191 0.000 1.110 97 L CA -0.058 54.626 54.840 -0.261 0.000 0.863 97 L CB 0.117 41.956 42.059 -0.367 0.000 1.207 97 L HN 0.691 nan 8.230 nan 0.000 0.454 98 R N 3.628 124.024 120.500 -0.172 0.000 1.967 98 R HA 0.447 4.787 4.340 0.000 0.000 0.184 98 R C 0.111 176.331 176.300 -0.135 0.000 1.350 98 R CA -0.392 55.628 56.100 -0.134 0.000 1.232 98 R CB 0.001 30.214 30.300 -0.144 0.000 0.813 98 R HN 0.374 nan 8.270 nan 0.000 0.512 99 I N 0.996 121.501 120.570 -0.108 0.000 8.970 99 I HA -0.266 3.904 4.170 0.000 0.000 0.126 99 I C -0.860 175.231 176.117 -0.044 0.000 1.865 99 I CA -0.307 60.948 61.300 -0.075 0.000 2.038 99 I CB -0.245 37.678 38.000 -0.127 0.000 3.930 99 I HN 0.563 nan 8.210 nan 0.000 0.169 100 N N 6.155 124.856 118.700 0.002 0.000 2.411 100 N HA 0.156 4.896 4.740 0.000 0.000 0.265 100 N C -0.653 174.859 175.510 0.004 0.000 1.266 100 N CA 0.616 53.671 53.050 0.008 0.000 0.889 100 N CB 0.528 39.030 38.487 0.025 0.000 1.069 100 N HN 0.305 nan 8.380 nan 0.000 0.476 101 K N 2.216 122.614 120.400 -0.003 0.000 2.426 101 K HA 0.410 4.730 4.320 0.000 0.000 0.251 101 K C -0.336 176.266 176.600 0.003 0.000 0.941 101 K CA -0.830 55.454 56.287 -0.005 0.000 0.808 101 K CB 1.615 34.105 32.500 -0.017 0.000 1.265 101 K HN 0.244 nan 8.250 nan 0.000 0.432 102 M N 2.157 121.760 119.600 0.005 0.000 3.883 102 M HA -0.184 4.296 4.480 0.000 0.000 0.160 102 M C -1.291 175.014 176.300 0.009 0.000 1.501 102 M CA 0.671 55.975 55.300 0.007 0.000 1.045 102 M CB -1.885 30.718 32.600 0.005 0.000 1.332 102 M HN 0.653 nan 8.290 nan 0.000 0.350 103 L N 1.144 122.374 121.223 0.011 0.000 2.379 103 L HA 0.716 5.056 4.340 0.000 0.000 0.269 103 L C 1.076 177.952 176.870 0.010 0.000 1.084 103 L CA -0.313 54.534 54.840 0.012 0.000 0.802 103 L CB 1.933 44.001 42.059 0.014 0.000 1.175 103 L HN 0.795 nan 8.230 nan 0.000 0.448 104 S N -0.483 115.222 115.700 0.009 0.000 2.806 104 S HA 0.634 5.104 4.470 0.000 0.000 0.315 104 S C -0.652 173.953 174.600 0.008 0.000 1.127 104 S CA -0.660 57.545 58.200 0.008 0.000 0.918 104 S CB 1.979 65.183 63.200 0.007 0.000 1.240 104 S HN 0.623 nan 8.310 nan 0.000 0.552 105 C N 0.928 120.232 119.300 0.006 0.000 3.173 105 C HA 0.792 5.252 4.460 0.000 0.000 0.209 105 C C 0.855 175.848 174.990 0.005 0.000 1.229 105 C CA -0.045 58.977 59.018 0.006 0.000 1.109 105 C CB -0.925 26.819 27.740 0.006 0.000 1.833 105 C HN 1.050 nan 8.230 nan 0.000 0.626 106 A N 0.913 123.736 122.820 0.005 0.000 2.611 106 A HA 0.895 5.215 4.320 0.000 0.000 0.208 106 A C 1.031 178.618 177.584 0.005 0.000 1.958 106 A CA 0.661 52.700 52.037 0.004 0.000 1.718 106 A CB -0.409 18.594 19.000 0.004 0.000 1.357 106 A HN 0.884 nan 8.150 nan 0.000 0.428 107 G N -0.434 108.369 108.800 0.005 0.000 4.885 107 G HA2 0.610 4.570 3.960 0.000 0.000 0.263 107 G HA3 0.610 4.570 3.960 0.000 0.000 0.263 107 G C -0.350 174.554 174.900 0.006 0.000 1.168 107 G CA 0.926 46.029 45.100 0.005 0.000 0.906 107 G HN 1.126 nan 8.290 nan 0.000 0.575 108 A N -0.042 122.781 122.820 0.006 0.000 2.454 108 A HA 0.828 5.148 4.320 0.000 0.000 0.302 108 A C -0.278 177.310 177.584 0.008 0.000 1.079 108 A CA -0.663 51.378 52.037 0.007 0.000 0.731 108 A CB 1.935 20.939 19.000 0.006 0.000 1.299 108 A HN 0.102 nan 8.150 nan 0.000 0.413 109 D N 0.427 120.832 120.400 0.009 0.000 3.066 109 D HA 0.150 4.790 4.640 0.000 0.000 0.225 109 D C -0.408 175.898 176.300 0.010 0.000 1.397 109 D CA -0.411 53.595 54.000 0.010 0.000 1.344 109 D CB -0.379 40.428 40.800 0.011 0.000 0.934 109 D HN 0.604 nan 8.370 nan 0.000 0.202 110 R N 1.628 122.136 120.500 0.013 0.000 1.848 110 R HA -0.168 4.172 4.340 0.000 0.000 0.201 110 R C 1.393 177.699 176.300 0.011 0.000 0.641 110 R CA -0.308 55.799 56.100 0.013 0.000 0.472 110 R CB -1.187 29.122 30.300 0.014 0.000 1.604 110 R HN 0.364 nan 8.270 nan 0.000 0.560 111 L N 1.216 122.445 121.223 0.009 0.000 2.013 111 L HA -0.320 4.020 4.340 0.000 0.000 0.212 111 L C 2.481 179.355 176.870 0.006 0.000 1.073 111 L CA 1.906 56.750 54.840 0.007 0.000 0.753 111 L CB -0.347 41.715 42.059 0.006 0.000 0.890 111 L HN 0.576 nan 8.230 nan 0.000 0.432 112 Q N -1.135 118.669 119.800 0.007 0.000 2.079 112 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 112 Q C 1.764 177.768 176.000 0.006 0.000 0.974 112 Q CA 2.344 58.150 55.803 0.005 0.000 0.840 112 Q CB 0.120 28.863 28.738 0.007 0.000 0.898 112 Q HN 0.772 nan 8.270 nan 0.000 0.430 113 T N -7.699 106.860 114.554 0.009 0.000 3.827 113 T HA 0.234 4.584 4.350 0.000 0.000 0.307 113 T C 1.082 175.788 174.700 0.009 0.000 0.930 113 T CA 0.312 62.417 62.100 0.008 0.000 1.171 113 T CB 0.223 69.096 68.868 0.008 0.000 1.092 113 T HN 0.275 nan 8.240 nan 0.000 0.489 114 G N 0.495 109.302 108.800 0.011 0.000 4.109 114 G HA2 0.267 4.227 3.960 0.000 0.000 0.191 114 G HA3 0.267 4.227 3.960 0.000 0.000 0.191 114 G C 0.787 175.696 174.900 0.015 0.000 1.163 114 G CA 0.475 45.583 45.100 0.012 0.000 0.953 114 G HN 0.289 nan 8.290 nan 0.000 0.502 115 M N 0.321 119.930 119.600 0.016 0.000 7.319 115 M HA -0.286 4.194 4.480 0.000 0.000 0.346 115 M C 0.840 177.153 176.300 0.022 0.000 0.480 115 M CA 2.413 57.725 55.300 0.021 0.000 1.311 115 M CB -1.737 30.877 32.600 0.023 0.000 0.424 115 M HN 0.593 nan 8.290 nan 0.000 0.997 116 R N 0.898 121.415 120.500 0.027 0.000 2.728 116 R HA 0.015 4.356 4.340 0.000 0.000 0.283 116 R C 0.417 176.730 176.300 0.022 0.000 0.956 116 R CA 0.745 56.861 56.100 0.027 0.000 0.785 116 R CB -2.521 27.792 30.300 0.021 0.000 2.035 116 R HN 1.360 nan 8.270 nan 0.000 0.510 117 G N 0.248 109.062 108.800 0.023 0.000 3.129 117 G HA2 0.038 3.998 3.960 0.000 0.000 0.385 117 G HA3 0.038 3.998 3.960 0.000 0.000 0.385 117 G C 0.342 175.267 174.900 0.042 0.000 1.046 117 G CA -0.053 45.073 45.100 0.043 0.000 0.933 117 G HN 0.971 nan 8.290 nan 0.000 0.424 118 A N 2.412 125.223 122.820 -0.015 0.000 2.504 118 A HA 0.651 4.971 4.320 0.000 0.000 0.257 118 A C 1.113 178.724 177.584 0.046 0.000 1.136 118 A CA 1.625 53.611 52.037 -0.086 0.000 0.823 118 A CB -0.114 18.727 19.000 -0.265 0.000 1.085 118 A HN 2.094 nan 8.150 nan 0.000 0.521 119 F N -3.064 116.854 119.950 -0.053 0.000 2.900 119 F HA -0.121 4.406 4.527 0.000 0.000 0.297 119 F C 1.165 176.941 175.800 -0.041 0.000 0.822 119 F CA 0.407 58.380 58.000 -0.043 0.000 1.393 119 F CB -1.807 37.177 39.000 -0.027 0.000 1.485 119 F HN 0.968 nan 8.300 nan 0.000 0.495 120 G N 1.514 110.339 108.800 0.041 0.000 2.365 120 G HA2 0.349 4.309 3.960 0.000 0.000 0.249 120 G HA3 0.349 4.309 3.960 0.000 0.000 0.249 120 G C 0.176 175.081 174.900 0.008 0.000 1.288 120 G CA -0.673 44.437 45.100 0.016 0.000 0.887 120 G HN 0.279 nan 8.290 nan 0.000 0.524 121 K N 3.366 123.775 120.400 0.014 0.000 2.489 121 K HA 0.107 4.428 4.320 0.000 0.000 0.278 121 K C -2.098 174.492 176.600 -0.017 0.000 1.000 121 K CA -0.760 55.531 56.287 0.006 0.000 1.012 121 K CB 0.609 33.113 32.500 0.007 0.000 0.903 121 K HN 0.356 nan 8.250 nan 0.000 0.485 122 P HA 0.023 nan 4.420 nan 0.000 0.282 122 P C -0.338 176.932 177.300 -0.050 0.000 1.249 122 P CA -0.277 62.799 63.100 -0.040 0.000 0.806 122 P CB 1.369 33.054 31.700 -0.024 0.000 0.984 123 Q N 1.349 121.099 119.800 -0.083 0.000 2.324 123 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 123 Q C 0.639 176.591 176.000 -0.079 0.000 0.928 123 Q CA 1.261 57.010 55.803 -0.090 0.000 0.890 123 Q CB 0.470 29.120 28.738 -0.147 0.000 1.001 123 Q HN 0.756 nan 8.270 nan 0.000 0.517 124 G N -0.603 108.145 108.800 -0.087 0.000 2.399 124 G HA2 0.205 4.165 3.960 0.000 0.000 0.256 124 G HA3 0.205 4.165 3.960 0.000 0.000 0.256 124 G C -1.442 173.421 174.900 -0.061 0.000 1.236 124 G CA 0.125 45.188 45.100 -0.060 0.000 0.914 124 G HN 0.116 nan 8.290 nan 0.000 0.482 125 T N -2.006 112.525 114.554 -0.039 0.000 2.840 125 T HA 0.573 4.923 4.350 0.000 0.000 0.317 125 T C -1.468 173.237 174.700 0.008 0.000 1.401 125 T CA 0.059 62.153 62.100 -0.010 0.000 1.028 125 T CB 1.151 70.037 68.868 0.030 0.000 1.317 125 T HN 1.208 nan 8.240 nan 0.000 0.495 126 C N 2.065 121.397 119.300 0.053 0.000 2.889 126 C HA 0.960 5.420 4.460 0.000 0.000 0.307 126 C C 0.238 175.255 174.990 0.044 0.000 1.251 126 C CA -0.756 58.301 59.018 0.065 0.000 1.593 126 C CB 1.228 29.049 27.740 0.134 0.000 2.104 126 C HN 1.109 nan 8.230 nan 0.000 0.476 127 A N 1.561 124.350 122.820 -0.052 0.000 2.292 127 A HA 0.655 4.976 4.320 0.000 0.000 0.319 127 A C -0.105 177.451 177.584 -0.048 0.000 1.206 127 A CA -0.417 51.512 52.037 -0.180 0.000 0.835 127 A CB 0.407 19.215 19.000 -0.320 0.000 1.164 127 A HN 0.854 nan 8.150 nan 0.000 0.505 128 R N 1.957 122.497 120.500 0.067 0.000 2.288 128 R HA 0.284 4.624 4.340 0.000 0.000 0.330 128 R C -1.067 175.240 176.300 0.013 0.000 1.069 128 R CA -0.090 56.045 56.100 0.059 0.000 0.941 128 R CB 0.535 30.878 30.300 0.071 0.000 0.998 128 R HN 0.422 nan 8.270 nan 0.000 0.452 129 V N 4.439 124.319 119.914 -0.057 0.000 2.277 129 V HA 0.101 4.221 4.120 0.000 0.000 0.269 129 V C -0.111 175.932 176.094 -0.085 0.000 1.036 129 V CA -0.600 61.637 62.300 -0.106 0.000 0.821 129 V CB 1.011 32.717 31.823 -0.196 0.000 1.052 129 V HN 0.653 nan 8.190 nan 0.000 0.462 130 D N 2.228 122.592 120.400 -0.059 0.000 2.388 130 D HA 0.413 5.053 4.640 0.000 0.000 0.254 130 D C 0.295 176.560 176.300 -0.060 0.000 1.111 130 D CA -0.558 53.410 54.000 -0.053 0.000 0.993 130 D CB 1.429 42.204 40.800 -0.042 0.000 1.118 130 D HN 0.476 nan 8.370 nan 0.000 0.502 131 I N 0.710 121.244 120.570 -0.059 0.000 2.662 131 I HA 0.167 4.337 4.170 0.000 0.000 0.285 131 I C 1.227 177.304 176.117 -0.066 0.000 1.161 131 I CA 0.700 61.960 61.300 -0.067 0.000 1.415 131 I CB -0.321 37.625 38.000 -0.090 0.000 1.385 131 I HN 0.680 nan 8.210 nan 0.000 0.552 132 G N 4.830 113.599 108.800 -0.052 0.000 2.184 132 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 132 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 132 G C 0.360 175.239 174.900 -0.034 0.000 0.975 132 G CA -0.019 45.058 45.100 -0.037 0.000 0.642 132 G HN 0.661 nan 8.290 nan 0.000 0.536 133 Q N -0.260 119.509 119.800 -0.052 0.000 2.392 133 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 133 Q C 0.378 176.324 176.000 -0.091 0.000 1.003 133 Q CA 0.028 55.791 55.803 -0.067 0.000 0.888 133 Q CB 1.527 30.221 28.738 -0.074 0.000 1.260 133 Q HN 0.207 nan 8.270 nan 0.000 0.435 134 V N 4.843 124.681 119.914 -0.127 0.000 2.299 134 V HA -0.053 4.067 4.120 0.000 0.000 0.255 134 V C 1.003 176.966 176.094 -0.219 0.000 1.100 134 V CA 0.066 62.236 62.300 -0.217 0.000 0.938 134 V CB 0.361 31.935 31.823 -0.415 0.000 1.139 134 V HN 0.706 nan 8.190 nan 0.000 0.490 135 L N 5.605 126.717 121.223 -0.185 0.000 2.056 135 L HA 0.109 4.449 4.340 0.000 0.000 0.207 135 L C 0.568 177.344 176.870 -0.157 0.000 1.078 135 L CA 2.030 56.752 54.840 -0.198 0.000 0.749 135 L CB 0.071 41.995 42.059 -0.225 0.000 0.901 135 L HN 0.449 nan 8.230 nan 0.000 0.433 136 L N -1.156 120.004 121.223 -0.104 0.000 2.385 136 L HA 0.476 4.816 4.340 0.000 0.000 0.273 136 L C -0.371 176.450 176.870 -0.082 0.000 0.990 136 L CA -0.006 54.800 54.840 -0.057 0.000 0.821 136 L CB 1.754 43.824 42.059 0.020 0.000 1.279 136 L HN -0.180 nan 8.230 nan 0.000 0.412 137 S N 2.352 118.020 115.700 -0.053 0.000 2.707 137 S HA 0.792 5.262 4.470 0.000 0.000 0.303 137 S C -1.119 173.556 174.600 0.126 0.000 1.132 137 S CA -0.456 57.763 58.200 0.032 0.000 1.046 137 S CB 0.980 64.129 63.200 -0.085 0.000 1.004 137 S HN 0.289 nan 8.310 nan 0.000 0.483 138 V N 5.894 125.918 119.914 0.183 0.000 2.407 138 V HA 0.568 4.688 4.120 0.000 0.000 0.291 138 V C -0.403 175.740 176.094 0.082 0.000 1.018 138 V CA -0.949 61.406 62.300 0.092 0.000 0.842 138 V CB 1.430 33.297 31.823 0.072 0.000 0.996 138 V HN 0.743 nan 8.190 nan 0.000 0.426 139 R N 2.397 122.898 120.500 0.003 0.000 2.297 139 R HA 0.744 5.084 4.340 0.000 0.000 0.308 139 R C -0.424 175.801 176.300 -0.125 0.000 1.029 139 R CA 0.060 56.152 56.100 -0.015 0.000 0.929 139 R CB 1.215 31.524 30.300 0.015 0.000 1.046 139 R HN 0.838 nan 8.270 nan 0.000 0.461 140 C N 1.939 121.251 119.300 0.020 0.000 3.323 140 C HA 0.649 5.109 4.460 0.000 0.000 0.324 140 C C -1.477 173.623 174.990 0.183 0.000 1.428 140 C CA -0.887 58.154 59.018 0.039 0.000 1.368 140 C CB 1.690 29.452 27.740 0.037 0.000 1.731 140 C HN 0.938 nan 8.230 nan 0.000 0.455 141 K N 1.503 122.003 120.400 0.167 0.000 2.259 141 K HA 0.466 4.786 4.320 0.000 0.000 0.252 141 K C 0.465 177.056 176.600 -0.015 0.000 0.936 141 K CA -0.379 55.982 56.287 0.124 0.000 0.810 141 K CB 2.035 34.628 32.500 0.155 0.000 1.143 141 K HN 0.764 nan 8.250 nan 0.000 0.427 142 E N 1.577 121.715 120.200 -0.104 0.000 2.097 142 E HA -0.252 4.098 4.350 0.000 0.000 0.196 142 E C 1.596 178.042 176.600 -0.256 0.000 1.000 142 E CA 1.796 57.976 56.400 -0.366 0.000 0.804 142 E CB 0.043 29.525 29.700 -0.363 0.000 0.740 142 E HN 0.740 nan 8.360 nan 0.000 0.454 143 S N 0.095 115.721 115.700 -0.124 0.000 2.400 143 S HA -0.164 4.306 4.470 0.000 0.000 0.232 143 S C 1.208 175.777 174.600 -0.052 0.000 1.025 143 S CA 1.703 59.856 58.200 -0.078 0.000 0.993 143 S CB -0.364 62.809 63.200 -0.045 0.000 0.808 143 S HN 0.352 nan 8.310 nan 0.000 0.478 144 N N 0.634 119.310 118.700 -0.039 0.000 2.322 144 N HA 0.351 5.091 4.740 0.000 0.000 0.194 144 N C 1.375 176.935 175.510 0.084 0.000 1.126 144 N CA 0.475 53.540 53.050 0.024 0.000 0.845 144 N CB 0.082 38.569 38.487 0.000 0.000 0.976 144 N HN 0.396 nan 8.380 nan 0.000 0.475 145 A N 1.647 124.441 122.820 -0.043 0.000 1.902 145 A HA -0.164 4.156 4.320 0.000 0.000 0.217 145 A C 2.033 179.621 177.584 0.007 0.000 1.181 145 A CA 1.215 53.203 52.037 -0.080 0.000 0.623 145 A CB -0.156 18.652 19.000 -0.319 0.000 0.818 145 A HN 0.157 nan 8.150 nan 0.000 0.443 146 K N -1.169 119.247 120.400 0.028 0.000 2.147 146 K HA -0.204 4.116 4.320 0.000 0.000 0.205 146 K C 1.971 178.650 176.600 0.132 0.000 1.049 146 K CA 1.632 57.962 56.287 0.072 0.000 0.936 146 K CB -0.378 32.159 32.500 0.062 0.000 0.722 146 K HN 0.835 nan 8.250 nan 0.000 0.446 147 H N 0.957 120.080 119.070 0.088 0.000 2.353 147 H HA -0.045 4.511 4.556 0.000 0.000 0.300 147 H C 1.843 177.278 175.328 0.178 0.000 1.090 147 H CA 1.872 58.039 56.048 0.199 0.000 1.327 147 H CB -0.077 29.771 29.762 0.142 0.000 1.383 147 H HN 0.162 nan 8.280 nan 0.000 0.508 148 A N 0.708 123.501 122.820 -0.045 0.000 1.930 148 A HA -0.195 4.126 4.320 0.000 0.000 0.217 148 A C 2.386 179.933 177.584 -0.061 0.000 1.175 148 A CA 1.627 53.603 52.037 -0.102 0.000 0.627 148 A CB -0.732 18.273 19.000 0.009 0.000 0.815 148 A HN 0.772 nan 8.150 nan 0.000 0.443 149 E N -0.101 120.092 120.200 -0.012 0.000 2.051 149 E HA -0.289 4.061 4.350 0.000 0.000 0.192 149 E C 1.919 178.466 176.600 -0.089 0.000 0.991 149 E CA 1.632 58.030 56.400 -0.003 0.000 0.799 149 E CB -0.208 29.526 29.700 0.058 0.000 0.748 149 E HN 0.535 nan 8.360 nan 0.000 0.449 150 E N 0.725 120.814 120.200 -0.185 0.000 2.110 150 E HA -0.137 4.213 4.350 0.000 0.000 0.193 150 E C 1.770 178.086 176.600 -0.474 0.000 0.988 150 E CA 1.578 57.747 56.400 -0.386 0.000 0.804 150 E CB -0.419 28.883 29.700 -0.663 0.000 0.745 150 E HN 0.378 nan 8.360 nan 0.000 0.458 151 A N 0.563 123.129 122.820 -0.423 0.000 1.902 151 A HA -0.133 4.187 4.320 0.000 0.000 0.217 151 A C 2.328 179.843 177.584 -0.114 0.000 1.181 151 A CA 1.521 53.421 52.037 -0.228 0.000 0.623 151 A CB -0.764 18.163 19.000 -0.120 0.000 0.818 151 A HN 0.354 nan 8.150 nan 0.000 0.443 152 L N -1.318 119.858 121.223 -0.079 0.000 2.083 152 L HA -0.155 4.185 4.340 0.000 0.000 0.209 152 L C 2.795 179.634 176.870 -0.052 0.000 1.083 152 L CA 1.540 56.363 54.840 -0.029 0.000 0.752 152 L CB -0.485 41.584 42.059 0.016 0.000 0.899 152 L HN 0.423 nan 8.230 nan 0.000 0.433 153 R N 0.363 120.818 120.500 -0.075 0.000 2.081 153 R HA -0.146 4.194 4.340 0.000 0.000 0.235 153 R C 2.492 178.816 176.300 0.041 0.000 1.131 153 R CA 1.339 57.404 56.100 -0.057 0.000 0.960 153 R CB -0.036 30.236 30.300 -0.047 0.000 0.856 153 R HN 0.309 nan 8.270 nan 0.000 0.436 154 R N -0.304 120.196 120.500 0.001 0.000 2.096 154 R HA -0.085 4.255 4.340 0.000 0.000 0.235 154 R C 2.282 178.600 176.300 0.029 0.000 1.127 154 R CA 1.241 57.369 56.100 0.048 0.000 0.968 154 R CB -0.307 29.960 30.300 -0.054 0.000 0.861 154 R HN 0.228 nan 8.270 nan 0.000 0.440 155 A N 2.319 125.106 122.820 -0.055 0.000 1.902 155 A HA -0.236 4.084 4.320 0.000 0.000 0.217 155 A C 2.002 179.324 177.584 -0.436 0.000 1.181 155 A CA 1.940 53.895 52.037 -0.138 0.000 0.623 155 A CB -0.288 18.685 19.000 -0.045 0.000 0.818 155 A HN 0.309 nan 8.150 nan 0.000 0.443 156 K N -0.925 119.210 120.400 -0.441 0.000 2.365 156 K HA 0.037 4.357 4.320 0.000 0.000 0.199 156 K C 0.639 176.785 176.600 -0.757 0.000 1.045 156 K CA 1.144 56.944 56.287 -0.812 0.000 0.962 156 K CB -0.795 31.497 32.500 -0.347 0.000 0.759 156 K HN 0.339 nan 8.250 nan 0.000 0.469 157 F N 1.644 121.332 119.950 -0.437 0.000 2.725 157 F HA 0.228 4.755 4.527 0.000 0.000 0.303 157 F C 0.145 175.776 175.800 -0.283 0.000 1.167 157 F CA 0.213 58.043 58.000 -0.284 0.000 1.403 157 F CB 0.120 39.011 39.000 -0.181 0.000 1.077 157 F HN -0.032 nan 8.300 nan 0.000 0.537 158 K N 0.340 120.559 120.400 -0.301 0.000 3.099 158 K HA 0.214 4.534 4.320 0.000 0.000 0.197 158 K C -1.069 175.462 176.600 -0.114 0.000 1.114 158 K CA -0.105 56.081 56.287 -0.168 0.000 1.024 158 K CB 0.611 33.041 32.500 -0.116 0.000 0.711 158 K HN 0.076 nan 8.250 nan 0.000 0.432 159 F N -2.141 117.821 119.950 0.021 0.000 2.741 159 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 159 F C -2.401 173.401 175.800 0.002 0.000 1.153 159 F CA -2.167 55.836 58.000 0.006 0.000 0.931 159 F CB -0.079 38.914 39.000 -0.011 0.000 1.335 159 F HN -0.249 nan 8.300 nan 0.000 0.460 160 P HA 0.224 nan 4.420 nan 0.000 0.226 160 P C 0.426 177.824 177.300 0.163 0.000 1.160 160 P CA 0.753 63.961 63.100 0.181 0.000 0.837 160 P CB 0.494 32.255 31.700 0.103 0.000 0.860 161 G N 1.646 110.516 108.800 0.117 0.000 2.457 161 G HA2 0.227 4.187 3.960 0.000 0.000 0.316 161 G HA3 0.227 4.187 3.960 0.000 0.000 0.316 161 G C -0.073 174.861 174.900 0.057 0.000 1.030 161 G CA -0.496 44.625 45.100 0.035 0.000 1.073 161 G HN 0.093 nan 8.290 nan 0.000 0.430 162 R N 2.021 122.572 120.500 0.086 0.000 2.489 162 R HA -0.047 4.293 4.340 0.000 0.000 0.287 162 R C 0.012 176.351 176.300 0.064 0.000 0.902 162 R CA 1.108 57.235 56.100 0.045 0.000 1.136 162 R CB 0.143 30.405 30.300 -0.064 0.000 0.872 162 R HN 0.617 nan 8.270 nan 0.000 0.421 163 Q N 2.818 122.653 119.800 0.057 0.000 2.456 163 Q HA 0.319 4.659 4.340 0.000 0.000 0.283 163 Q C -1.323 174.687 176.000 0.017 0.000 1.084 163 Q CA -1.108 54.743 55.803 0.079 0.000 0.801 163 Q CB 2.658 31.472 28.738 0.126 0.000 1.434 163 Q HN 0.461 nan 8.270 nan 0.000 0.419 164 K N 1.702 122.139 120.400 0.062 0.000 2.345 164 K HA 0.453 4.773 4.320 0.000 0.000 0.255 164 K C -0.902 175.734 176.600 0.060 0.000 0.934 164 K CA -0.525 55.781 56.287 0.031 0.000 0.801 164 K CB 1.047 33.586 32.500 0.063 0.000 1.137 164 K HN 0.553 nan 8.250 nan 0.000 0.424 165 I N 5.247 125.838 120.570 0.036 0.000 2.648 165 I HA 0.120 4.290 4.170 0.000 0.000 0.284 165 I C 0.281 176.430 176.117 0.053 0.000 1.153 165 I CA 0.163 61.501 61.300 0.062 0.000 1.426 165 I CB 0.407 38.435 38.000 0.046 0.000 1.381 165 I HN 0.602 nan 8.210 nan 0.000 0.571 166 I N 4.978 125.605 120.570 0.094 0.000 2.752 166 I HA 0.292 4.462 4.170 0.000 0.000 0.295 166 I C -0.911 175.289 176.117 0.139 0.000 1.219 166 I CA -0.746 60.579 61.300 0.042 0.000 1.030 166 I CB 1.639 39.666 38.000 0.045 0.000 1.259 166 I HN 0.478 nan 8.210 nan 0.000 0.423 167 H N 5.225 124.354 119.070 0.098 0.000 2.944 167 H HA 0.260 4.816 4.556 0.000 0.000 0.278 167 H C 0.009 175.354 175.328 0.029 0.000 1.083 167 H CA -0.506 55.625 56.048 0.139 0.000 1.479 167 H CB 0.277 30.194 29.762 0.258 0.000 1.486 167 H HN 0.465 nan 8.280 nan 0.000 0.493 168 S N 4.332 120.050 115.700 0.030 0.000 2.525 168 S HA 0.682 5.152 4.470 0.000 0.000 0.278 168 S C 0.237 174.701 174.600 -0.225 0.000 1.234 168 S CA -0.995 57.061 58.200 -0.240 0.000 1.058 168 S CB 1.821 64.451 63.200 -0.950 0.000 0.983 168 S HN 0.598 nan 8.310 nan 0.000 0.495 169 R N 1.476 121.790 120.500 -0.309 0.000 2.564 169 R HA 0.393 4.733 4.340 0.000 0.000 0.284 169 R C 0.085 176.210 176.300 -0.292 0.000 1.031 169 R CA -0.675 55.123 56.100 -0.504 0.000 0.904 169 R CB 2.064 32.049 30.300 -0.525 0.000 1.199 169 R HN 0.659 nan 8.270 nan 0.000 0.443 170 K N 1.388 121.665 120.400 -0.205 0.000 2.315 170 K HA 0.146 4.466 4.320 0.000 0.000 0.215 170 K C 0.112 176.509 176.600 -0.339 0.000 1.047 170 K CA 0.667 56.765 56.287 -0.316 0.000 1.020 170 K CB 0.174 32.443 32.500 -0.386 0.000 1.211 170 K HN 0.475 nan 8.250 nan 0.000 0.462 171 W N 2.549 123.635 121.300 -0.356 0.000 1.435 171 W HA 0.154 4.814 4.660 0.000 0.000 0.471 171 W C 0.919 177.168 176.519 -0.449 0.000 0.590 171 W CA -0.290 56.676 57.345 -0.633 0.000 2.419 171 W CB -0.714 28.020 29.460 -1.211 0.000 1.251 171 W HN 0.602 nan 8.180 nan 0.000 0.338 172 G N 1.413 110.159 108.800 -0.091 0.000 2.581 172 G HA2 -0.360 3.600 3.960 0.000 0.000 0.291 172 G HA3 -0.360 3.600 3.960 0.000 0.000 0.291 172 G C -0.408 174.274 174.900 -0.365 0.000 1.277 172 G CA 0.447 45.450 45.100 -0.163 0.000 0.959 172 G HN 0.274 nan 8.290 nan 0.000 0.554 173 F N 1.960 122.005 119.950 0.159 0.000 2.881 173 F HA 0.495 5.022 4.527 0.000 0.000 0.343 173 F C 1.411 177.323 175.800 0.185 0.000 1.233 173 F CA 0.363 58.485 58.000 0.203 0.000 1.262 173 F CB 0.740 39.699 39.000 -0.069 0.000 0.980 173 F HN 0.753 nan 8.300 nan 0.000 0.506 174 T N -5.403 109.309 114.554 0.263 0.000 3.622 174 T HA 0.205 4.555 4.350 0.000 0.000 0.312 174 T C 1.010 175.763 174.700 0.089 0.000 0.888 174 T CA -0.254 61.940 62.100 0.157 0.000 0.957 174 T CB 0.051 68.978 68.868 0.100 0.000 1.200 174 T HN 0.103 nan 8.240 nan 0.000 0.633 175 K N -0.201 120.232 120.400 0.055 0.000 2.403 175 K HA 0.380 4.700 4.320 0.000 0.000 0.199 175 K C 0.947 177.531 176.600 -0.028 0.000 1.199 175 K CA 0.074 56.326 56.287 -0.058 0.000 0.924 175 K CB 0.069 32.448 32.500 -0.202 0.000 1.137 175 K HN 0.106 nan 8.250 nan 0.000 0.510 176 F N 2.272 122.293 119.950 0.119 0.000 2.043 176 F HA -0.233 4.294 4.527 0.000 0.000 0.297 176 F C 2.257 178.109 175.800 0.086 0.000 1.118 176 F CA 1.665 59.736 58.000 0.118 0.000 1.202 176 F CB -1.231 37.895 39.000 0.210 0.000 0.965 176 F HN 0.004 nan 8.300 nan 0.000 0.482 177 T N -1.264 113.499 114.554 0.348 0.000 3.667 177 T HA 0.300 4.651 4.350 0.000 0.000 0.240 177 T C 0.879 175.736 174.700 0.263 0.000 0.919 177 T CA 0.098 62.374 62.100 0.294 0.000 0.928 177 T CB -0.297 68.732 68.868 0.269 0.000 1.151 177 T HN 0.344 nan 8.240 nan 0.000 0.644 178 R N -0.569 120.054 120.500 0.205 0.000 4.548 178 R HA 0.163 4.503 4.340 0.000 0.000 0.077 178 R C 1.671 178.026 176.300 0.093 0.000 0.695 178 R CA -0.098 56.091 56.100 0.147 0.000 1.570 178 R CB -0.175 30.165 30.300 0.067 0.000 1.517 178 R HN 0.211 nan 8.270 nan 0.000 0.411 179 E N 1.940 122.152 120.200 0.021 0.000 2.118 179 E HA -0.164 4.186 4.350 0.000 0.000 0.195 179 E C 1.382 177.960 176.600 -0.038 0.000 0.992 179 E CA 1.542 57.919 56.400 -0.038 0.000 0.804 179 E CB 0.040 29.663 29.700 -0.127 0.000 0.741 179 E HN 0.273 nan 8.360 nan 0.000 0.458 180 E N -0.585 119.583 120.200 -0.053 0.000 2.068 180 E HA -0.235 4.116 4.350 0.000 0.000 0.207 180 E C 1.236 177.640 176.600 -0.326 0.000 1.032 180 E CA 1.643 57.894 56.400 -0.248 0.000 0.839 180 E CB -0.259 29.140 29.700 -0.503 0.000 0.758 180 E HN 0.390 nan 8.360 nan 0.000 0.457 181 Y N -0.983 119.337 120.300 0.034 0.000 2.466 181 Y HA 0.095 4.645 4.550 0.000 0.000 0.272 181 Y C 1.465 177.371 175.900 0.010 0.000 1.169 181 Y CA -0.054 58.059 58.100 0.021 0.000 1.285 181 Y CB 0.714 39.187 38.460 0.022 0.000 1.078 181 Y HN -0.081 nan 8.280 nan 0.000 0.523 182 V N -0.777 119.191 119.914 0.089 0.000 3.471 182 V HA -0.030 4.090 4.120 0.000 0.000 0.258 182 V C 1.742 177.848 176.094 0.021 0.000 1.192 182 V CA 1.137 63.467 62.300 0.051 0.000 1.116 182 V CB 0.403 32.239 31.823 0.022 0.000 0.792 182 V HN 0.110 nan 8.190 nan 0.000 0.459 183 K N -0.590 119.812 120.400 0.003 0.000 2.373 183 K HA 0.318 4.638 4.320 0.000 0.000 0.200 183 K C 0.568 177.166 176.600 -0.002 0.000 1.054 183 K CA 0.051 56.334 56.287 -0.008 0.000 1.065 183 K CB 0.299 32.785 32.500 -0.025 0.000 0.886 183 K HN 0.293 nan 8.250 nan 0.000 0.546 184 L N 0.000 121.227 121.223 0.007 0.000 2.949 184 L HA 0.000 4.340 4.340 0.000 0.000 0.249 184 L CA 0.000 54.854 54.840 0.023 0.000 0.813 184 L CB 0.000 42.083 42.059 0.040 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502