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 1h9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LSAVVSYTGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XDANSLHFSF NQFSQNPKDL ILQSDATTDS DATA SEQUENCE DGNLELTKVS SSGDPQGSSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDRDPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 D N 0.479 120.894 120.400 0.024 0.000 2.388 2 D HA 0.597 5.237 4.640 -0.001 0.000 0.254 2 D C -0.402 175.931 176.300 0.053 0.000 1.111 2 D CA 0.369 54.382 54.000 0.022 0.000 0.993 2 D CB 1.193 41.983 40.800 -0.016 0.000 1.118 2 D HN 0.397 nan 8.370 nan 0.000 0.502 3 T N 0.988 115.573 114.554 0.053 0.000 2.772 3 T HA 0.541 4.891 4.350 -0.001 0.000 0.288 3 T C 0.133 174.876 174.700 0.072 0.000 0.994 3 T CA -0.440 61.706 62.100 0.075 0.000 0.951 3 T CB 0.436 69.342 68.868 0.064 0.000 0.933 3 T HN 0.135 nan 8.240 nan 0.000 0.447 4 I N 3.059 123.698 120.570 0.115 0.000 2.545 4 I HA 0.560 4.729 4.170 -0.001 0.000 0.292 4 I C -0.780 175.417 176.117 0.133 0.000 1.040 4 I CA -1.144 60.203 61.300 0.080 0.000 1.068 4 I CB 2.278 40.199 38.000 -0.132 0.000 1.251 4 I HN 0.255 nan 8.210 nan 0.000 0.424 5 V N 4.900 124.860 119.914 0.077 0.000 2.588 5 V HA 0.886 5.005 4.120 -0.001 0.000 0.304 5 V C -0.293 175.835 176.094 0.058 0.000 1.042 5 V CA -0.321 62.026 62.300 0.079 0.000 0.877 5 V CB 1.690 33.537 31.823 0.040 0.000 0.996 5 V HN 0.884 nan 8.190 nan 0.000 0.425 6 A N 3.937 126.815 122.820 0.097 0.000 2.612 6 A HA 0.870 5.189 4.320 -0.001 0.000 0.293 6 A C -1.624 176.041 177.584 0.135 0.000 1.075 6 A CA -0.539 51.552 52.037 0.090 0.000 0.680 6 A CB 2.105 21.133 19.000 0.045 0.000 1.279 6 A HN 0.609 nan 8.150 nan 0.000 0.411 7 V N 2.238 122.260 119.914 0.180 0.000 2.334 7 V HA 0.412 4.531 4.120 -0.001 0.000 0.281 7 V C -0.156 175.996 176.094 0.096 0.000 1.016 7 V CA -0.278 62.126 62.300 0.173 0.000 0.832 7 V CB 1.103 33.088 31.823 0.269 0.000 0.999 7 V HN 0.962 nan 8.190 nan 0.000 0.439 8 E N 6.124 126.338 120.200 0.023 0.000 2.191 8 E HA 0.625 4.975 4.350 -0.001 0.000 0.278 8 E C -1.074 175.426 176.600 -0.166 0.000 0.972 8 E CA -0.814 55.556 56.400 -0.051 0.000 0.804 8 E CB 1.861 31.540 29.700 -0.035 0.000 1.110 8 E HN 0.520 nan 8.360 nan 0.000 0.394 9 L N 3.144 124.223 121.223 -0.240 0.000 2.360 9 L HA 0.269 4.608 4.340 -0.001 0.000 0.265 9 L C -0.270 176.512 176.870 -0.147 0.000 1.066 9 L CA -0.700 53.837 54.840 -0.504 0.000 0.929 9 L CB 0.502 42.118 42.059 -0.738 0.000 1.306 9 L HN 0.672 nan 8.230 nan 0.000 0.434 10 D N 1.361 121.664 120.400 -0.160 0.000 2.374 10 D HA 0.049 4.689 4.640 -0.001 0.000 0.240 10 D C 1.252 177.640 176.300 0.147 0.000 1.229 10 D CA 0.045 53.960 54.000 -0.142 0.000 0.895 10 D CB 1.363 41.756 40.800 -0.678 0.000 1.046 10 D HN 0.514 nan 8.370 nan 0.000 0.498 11 S N 3.309 119.187 115.700 0.297 0.000 2.436 11 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 11 S C 0.690 175.400 174.600 0.182 0.000 1.014 11 S CA 0.186 58.539 58.200 0.254 0.000 0.950 11 S CB -0.020 63.310 63.200 0.217 0.000 0.784 11 S HN 0.506 nan 8.310 nan 0.000 0.504 12 Y N 4.139 124.474 120.300 0.059 0.000 2.328 12 Y HA 0.499 5.049 4.550 -0.001 0.000 0.337 12 Y C -2.874 173.060 175.900 0.057 0.000 0.966 12 Y CA -2.832 55.279 58.100 0.018 0.000 1.136 12 Y CB 1.772 40.211 38.460 -0.035 0.000 1.170 12 Y HN 0.011 nan 8.280 nan 0.000 0.470 13 P HA 0.125 nan 4.420 nan 0.000 0.274 13 P C -1.315 175.919 177.300 -0.109 0.000 1.291 13 P CA -0.023 62.986 63.100 -0.153 0.000 0.815 13 P CB 0.365 31.913 31.700 -0.253 0.000 0.897 14 N N 1.841 120.605 118.700 0.107 0.000 3.234 14 N HA 0.048 4.787 4.740 -0.001 0.000 0.272 14 N C 1.534 177.059 175.510 0.026 0.000 1.254 14 N CA -0.213 52.920 53.050 0.138 0.000 1.087 14 N CB 0.102 38.690 38.487 0.168 0.000 1.356 14 N HN 0.345 nan 8.380 nan 0.000 0.511 15 T N -2.311 112.224 114.554 -0.032 0.000 2.802 15 T HA -0.281 4.068 4.350 -0.001 0.000 0.269 15 T C 1.361 176.039 174.700 -0.037 0.000 1.062 15 T CA 1.544 63.605 62.100 -0.065 0.000 1.133 15 T CB -0.212 68.610 68.868 -0.076 0.000 0.852 15 T HN 0.387 nan 8.240 nan 0.000 0.485 16 D N 2.961 123.356 120.400 -0.008 0.000 2.178 16 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 16 D C 1.666 177.958 176.300 -0.012 0.000 0.980 16 D CA 1.014 55.011 54.000 -0.005 0.000 0.842 16 D CB -0.751 40.056 40.800 0.011 0.000 0.948 16 D HN 0.788 nan 8.370 nan 0.000 0.472 17 I N -4.525 116.040 120.570 -0.008 0.000 3.626 17 I HA 0.634 4.804 4.170 -0.001 0.000 0.345 17 I C 1.119 177.217 176.117 -0.032 0.000 1.502 17 I CA -0.184 61.106 61.300 -0.017 0.000 1.135 17 I CB 0.339 38.337 38.000 -0.004 0.000 1.456 17 I HN 0.088 nan 8.210 nan 0.000 0.460 18 G N 1.108 109.878 108.800 -0.049 0.000 2.253 18 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 18 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 18 G C -0.079 174.755 174.900 -0.109 0.000 0.998 18 G CA 0.244 45.301 45.100 -0.071 0.000 0.621 18 G HN 0.536 nan 8.290 nan 0.000 0.524 19 D N 3.050 123.393 120.400 -0.096 0.000 2.472 19 D HA 0.416 5.055 4.640 -0.001 0.000 0.237 19 D C -1.193 174.903 176.300 -0.341 0.000 1.141 19 D CA -0.402 53.489 54.000 -0.183 0.000 0.875 19 D CB 0.999 41.789 40.800 -0.017 0.000 1.192 19 D HN 0.301 nan 8.370 nan 0.000 0.450 20 P HA 0.040 nan 4.420 nan 0.000 0.274 20 P C -0.160 176.737 177.300 -0.672 0.000 1.246 20 P CA -0.395 62.255 63.100 -0.749 0.000 0.795 20 P CB 0.557 31.531 31.700 -1.211 0.000 1.006 21 S N -0.067 115.304 115.700 -0.548 0.000 2.871 21 S HA 0.188 4.658 4.470 -0.001 0.000 0.254 21 S C -0.135 174.389 174.600 -0.128 0.000 1.088 21 S CA -0.307 57.737 58.200 -0.261 0.000 1.166 21 S CB -1.632 61.514 63.200 -0.090 0.000 0.826 21 S HN 0.491 nan 8.310 nan 0.000 0.471 22 Y N -4.632 115.640 120.300 -0.048 0.000 2.641 22 Y HA 0.705 5.254 4.550 -0.001 0.000 0.333 22 Y C -3.554 172.436 175.900 0.151 0.000 1.174 22 Y CA -3.212 54.891 58.100 0.004 0.000 1.057 22 Y CB -0.220 38.247 38.460 0.011 0.000 1.322 22 Y HN -0.140 nan 8.280 nan 0.000 0.457 23 P HA 0.126 nan 4.420 nan 0.000 0.266 23 P C -0.745 176.956 177.300 0.669 0.000 1.193 23 P CA 0.985 64.304 63.100 0.366 0.000 0.770 23 P CB 0.213 31.957 31.700 0.074 0.000 0.836 24 H N 0.856 120.244 119.070 0.529 0.000 2.967 24 H HA 0.550 5.105 4.556 -0.001 0.000 0.318 24 H C -1.093 174.420 175.328 0.308 0.000 1.375 24 H CA -1.084 55.252 56.048 0.480 0.000 1.132 24 H CB 0.527 30.461 29.762 0.286 0.000 1.848 24 H HN 0.338 nan 8.280 nan 0.000 0.524 25 I N -0.705 119.961 120.570 0.161 0.000 2.603 25 I HA 0.903 5.072 4.170 -0.001 0.000 0.300 25 I C -0.412 175.754 176.117 0.082 0.000 1.017 25 I CA -0.789 60.458 61.300 -0.089 0.000 1.098 25 I CB 2.236 40.099 38.000 -0.229 0.000 1.279 25 I HN 0.829 nan 8.210 nan 0.000 0.437 26 G N 5.171 114.000 108.800 0.048 0.000 2.684 26 G HA2 0.664 4.623 3.960 -0.001 0.000 0.290 26 G HA3 0.664 4.623 3.960 -0.001 0.000 0.290 26 G C -1.552 173.387 174.900 0.066 0.000 1.425 26 G CA -0.878 44.280 45.100 0.097 0.000 0.822 26 G HN 0.650 nan 8.290 nan 0.000 0.482 27 I N 1.412 122.011 120.570 0.049 0.000 2.339 27 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 27 I C -1.051 175.059 176.117 -0.011 0.000 0.994 27 I CA -0.731 60.600 61.300 0.051 0.000 1.191 27 I CB 1.817 39.866 38.000 0.081 0.000 1.343 27 I HN 0.204 nan 8.210 nan 0.000 0.458 28 D N 7.777 128.206 120.400 0.048 0.000 2.308 28 D HA 0.434 5.073 4.640 -0.001 0.000 0.242 28 D C -0.367 175.983 176.300 0.083 0.000 1.059 28 D CA -0.214 53.817 54.000 0.051 0.000 0.830 28 D CB 2.641 43.542 40.800 0.169 0.000 1.161 28 D HN 0.166 nan 8.370 nan 0.000 0.494 29 I N 2.305 122.886 120.570 0.019 0.000 2.502 29 I HA 0.120 4.289 4.170 -0.001 0.000 0.276 29 I C 0.685 176.824 176.117 0.037 0.000 1.057 29 I CA -0.452 60.884 61.300 0.060 0.000 1.163 29 I CB 0.538 38.575 38.000 0.060 0.000 1.288 29 I HN 0.445 nan 8.210 nan 0.000 0.479 30 K N 1.636 122.117 120.400 0.135 0.000 3.209 30 K HA -0.191 4.129 4.320 -0.001 0.000 0.289 30 K C 0.163 176.594 176.600 -0.282 0.000 1.191 30 K CA 0.927 57.278 56.287 0.107 0.000 0.851 30 K CB -0.874 31.659 32.500 0.055 0.000 1.242 30 K HN 0.619 nan 8.250 nan 0.000 0.480 31 S N -0.366 114.982 115.700 -0.587 0.000 2.548 31 S HA 0.326 4.795 4.470 -0.001 0.000 0.278 31 S C 0.298 174.411 174.600 -0.811 0.000 1.150 31 S CA -0.781 56.864 58.200 -0.925 0.000 0.907 31 S CB 1.612 64.564 63.200 -0.413 0.000 1.108 31 S HN 0.278 nan 8.310 nan 0.000 0.459 32 I N 3.397 123.439 120.570 -0.881 0.000 2.567 32 I HA 0.020 4.189 4.170 -0.001 0.000 0.257 32 I C 0.651 176.701 176.117 -0.112 0.000 1.184 32 I CA 0.785 61.959 61.300 -0.211 0.000 1.451 32 I CB -0.090 37.883 38.000 -0.045 0.000 1.089 32 I HN 0.560 nan 8.210 nan 0.000 0.441 33 R N 2.283 122.674 120.500 -0.182 0.000 2.441 33 R HA 0.164 4.503 4.340 -0.001 0.000 0.300 33 R C 0.161 176.392 176.300 -0.114 0.000 1.284 33 R CA -0.144 55.886 56.100 -0.116 0.000 1.069 33 R CB -0.098 30.127 30.300 -0.126 0.000 1.087 33 R HN 0.215 nan 8.270 nan 0.000 0.519 34 S N 2.721 118.383 115.700 -0.064 0.000 2.599 34 S HA -0.051 4.418 4.470 -0.001 0.000 0.303 34 S C 1.301 175.806 174.600 -0.157 0.000 1.267 34 S CA 0.059 58.214 58.200 -0.076 0.000 1.055 34 S CB 0.601 63.804 63.200 0.006 0.000 0.790 34 S HN 0.413 nan 8.310 nan 0.000 0.500 35 K N 0.959 121.179 120.400 -0.300 0.000 2.366 35 K HA 0.128 4.448 4.320 -0.001 0.000 0.198 35 K C 0.665 177.045 176.600 -0.367 0.000 1.044 35 K CA 0.367 56.353 56.287 -0.502 0.000 0.973 35 K CB 0.080 31.829 32.500 -1.251 0.000 0.767 35 K HN 0.487 nan 8.250 nan 0.000 0.475 36 S N 0.274 115.848 115.700 -0.210 0.000 2.548 36 S HA 0.350 4.819 4.470 -0.001 0.000 0.278 36 S C -1.042 173.577 174.600 0.032 0.000 1.150 36 S CA -0.613 57.567 58.200 -0.033 0.000 0.907 36 S CB 1.396 64.635 63.200 0.065 0.000 1.108 36 S HN 0.271 nan 8.310 nan 0.000 0.459 37 T N 0.903 115.500 114.554 0.071 0.000 2.865 37 T HA 0.955 5.305 4.350 -0.001 0.000 0.294 37 T C -0.593 174.207 174.700 0.167 0.000 1.119 37 T CA -0.475 61.705 62.100 0.133 0.000 1.007 37 T CB 1.481 70.410 68.868 0.101 0.000 1.225 37 T HN 1.525 nan 8.240 nan 0.000 0.515 38 A N 0.976 123.941 122.820 0.241 0.000 2.574 38 A HA 0.766 5.086 4.320 -0.001 0.000 0.297 38 A C -0.432 177.374 177.584 0.369 0.000 1.062 38 A CA -1.004 51.182 52.037 0.248 0.000 0.686 38 A CB 1.524 20.629 19.000 0.174 0.000 1.285 38 A HN 1.025 nan 8.150 nan 0.000 0.403 39 R N 0.814 121.496 120.500 0.304 0.000 2.484 39 R HA 0.123 4.462 4.340 -0.001 0.000 0.293 39 R C -1.222 175.289 176.300 0.352 0.000 1.023 39 R CA 0.119 56.372 56.100 0.254 0.000 1.037 39 R CB 0.320 30.515 30.300 -0.174 0.000 0.951 39 R HN 0.676 nan 8.270 nan 0.000 0.418 40 W N 6.035 127.464 121.300 0.214 0.000 2.296 40 W HA 0.258 4.917 4.660 -0.001 0.000 0.316 40 W C -0.983 175.636 176.519 0.167 0.000 1.022 40 W CA -1.478 55.983 57.345 0.193 0.000 1.324 40 W CB 0.374 29.959 29.460 0.208 0.000 1.227 40 W HN 0.582 nan 8.180 nan 0.000 0.409 41 N N 6.427 125.249 118.700 0.202 0.000 2.819 41 N HA 0.024 4.763 4.740 -0.001 0.000 0.284 41 N C 0.362 175.734 175.510 -0.230 0.000 1.196 41 N CA -0.226 52.810 53.050 -0.022 0.000 1.114 41 N CB 0.138 38.653 38.487 0.047 0.000 1.437 41 N HN 0.362 nan 8.380 nan 0.000 0.518 42 M N 1.734 120.955 119.600 -0.632 0.000 2.261 42 M HA -0.136 4.343 4.480 -0.001 0.000 0.350 42 M C 0.382 176.385 176.300 -0.495 0.000 1.343 42 M CA 0.770 55.564 55.300 -0.845 0.000 1.003 42 M CB 0.366 32.422 32.600 -0.906 0.000 1.848 42 M HN 0.260 nan 8.290 nan 0.000 0.456 43 Q N 3.376 122.821 119.800 -0.592 0.000 2.715 43 Q HA 0.246 4.585 4.340 -0.001 0.000 0.399 43 Q C -0.897 174.914 176.000 -0.316 0.000 1.017 43 Q CA -0.033 55.371 55.803 -0.665 0.000 1.077 43 Q CB 0.379 28.232 28.738 -1.476 0.000 1.350 43 Q HN 0.718 nan 8.270 nan 0.000 0.421 44 T N 0.231 114.680 114.554 -0.175 0.000 2.765 44 T HA 0.217 4.566 4.350 -0.001 0.000 0.275 44 T C 1.236 175.914 174.700 -0.035 0.000 1.007 44 T CA 1.359 63.429 62.100 -0.049 0.000 1.175 44 T CB 0.289 69.133 68.868 -0.041 0.000 0.993 44 T HN 0.784 nan 8.240 nan 0.000 0.510 45 G N 2.803 111.616 108.800 0.022 0.000 2.232 45 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.226 45 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.226 45 G C 0.086 174.997 174.900 0.018 0.000 0.996 45 G CA -0.370 44.741 45.100 0.018 0.000 0.626 45 G HN 0.603 nan 8.290 nan 0.000 0.509 46 K N 0.647 121.050 120.400 0.005 0.000 2.156 46 K HA 0.679 4.998 4.320 -0.001 0.000 0.250 46 K C 0.238 176.899 176.600 0.101 0.000 0.955 46 K CA -0.786 55.519 56.287 0.030 0.000 0.855 46 K CB 2.372 34.851 32.500 -0.036 0.000 1.101 46 K HN 0.129 nan 8.250 nan 0.000 0.434 47 V N 1.869 121.821 119.914 0.065 0.000 2.470 47 V HA 0.228 4.347 4.120 -0.001 0.000 0.276 47 V C 0.947 176.953 176.094 -0.147 0.000 1.040 47 V CA -0.136 62.136 62.300 -0.047 0.000 1.008 47 V CB 0.673 32.481 31.823 -0.024 0.000 0.990 47 V HN 0.858 nan 8.190 nan 0.000 0.477 48 G N 3.473 111.841 108.800 -0.719 0.000 2.509 48 G HA2 0.675 4.634 3.960 -0.001 0.000 0.328 48 G HA3 0.675 4.634 3.960 -0.001 0.000 0.328 48 G C -0.646 173.736 174.900 -0.863 0.000 1.194 48 G CA -0.443 43.943 45.100 -1.190 0.000 0.967 48 G HN 0.591 nan 8.290 nan 0.000 0.488 49 T N -0.135 114.149 114.554 -0.451 0.000 2.921 49 T HA 0.647 4.997 4.350 -0.001 0.000 0.297 49 T C -0.379 174.233 174.700 -0.147 0.000 1.013 49 T CA -0.117 61.870 62.100 -0.189 0.000 0.990 49 T CB 1.632 70.420 68.868 -0.133 0.000 1.023 49 T HN 0.941 nan 8.240 nan 0.000 0.447 50 A N 2.700 125.307 122.820 -0.354 0.000 2.342 50 A HA 0.737 5.056 4.320 -0.001 0.000 0.323 50 A C -0.951 176.492 177.584 -0.235 0.000 1.125 50 A CA -0.643 51.120 52.037 -0.456 0.000 0.785 50 A CB 0.918 19.274 19.000 -1.073 0.000 1.221 50 A HN 0.905 nan 8.150 nan 0.000 0.463 51 H N 2.544 121.518 119.070 -0.159 0.000 2.609 51 H HA 0.621 5.177 4.556 -0.001 0.000 0.344 51 H C -2.004 173.320 175.328 -0.007 0.000 1.040 51 H CA -0.450 55.559 56.048 -0.065 0.000 1.216 51 H CB 1.115 30.846 29.762 -0.051 0.000 1.529 51 H HN 0.486 nan 8.280 nan 0.000 0.519 52 I N 4.057 124.383 120.570 -0.407 0.000 2.436 52 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 52 I C -0.277 175.691 176.117 -0.248 0.000 1.010 52 I CA -0.282 60.925 61.300 -0.154 0.000 1.098 52 I CB 1.943 39.992 38.000 0.083 0.000 1.266 52 I HN 0.582 nan 8.210 nan 0.000 0.434 53 S N 5.162 120.798 115.700 -0.107 0.000 2.564 53 S HA 0.855 5.324 4.470 -0.001 0.000 0.274 53 S C -1.319 173.194 174.600 -0.146 0.000 1.124 53 S CA -0.767 57.344 58.200 -0.148 0.000 0.869 53 S CB 2.056 65.212 63.200 -0.074 0.000 1.105 53 S HN 0.612 nan 8.310 nan 0.000 0.472 54 Y N 1.622 121.578 120.300 -0.574 0.000 2.521 54 Y HA 0.558 5.108 4.550 -0.001 0.000 0.328 54 Y C -1.988 173.624 175.900 -0.479 0.000 1.151 54 Y CA -0.478 57.275 58.100 -0.578 0.000 1.054 54 Y CB 1.432 39.354 38.460 -0.896 0.000 1.338 54 Y HN 1.185 nan 8.280 nan 0.000 0.453 55 N N 0.632 118.723 118.700 -1.014 0.000 2.264 55 N HA 0.289 5.028 4.740 -0.001 0.000 0.288 55 N C -0.285 174.720 175.510 -0.843 0.000 1.094 55 N CA -0.209 52.449 53.050 -0.654 0.000 0.817 55 N CB 1.866 40.153 38.487 -0.334 0.000 1.604 55 N HN 0.510 nan 8.380 nan 0.000 0.473 56 S N 0.380 115.859 115.700 -0.369 0.000 2.493 56 S HA -0.130 4.339 4.470 -0.001 0.000 0.243 56 S C 1.156 175.643 174.600 -0.189 0.000 0.991 56 S CA 1.087 59.159 58.200 -0.213 0.000 0.957 56 S CB -0.523 62.705 63.200 0.047 0.000 0.756 56 S HN 0.390 nan 8.310 nan 0.000 0.521 57 V N 1.591 121.395 119.914 -0.183 0.000 2.374 57 V HA 0.174 4.294 4.120 -0.001 0.000 0.241 57 V C 3.046 179.044 176.094 -0.160 0.000 1.034 57 V CA 1.255 63.481 62.300 -0.124 0.000 1.037 57 V CB -1.300 30.472 31.823 -0.085 0.000 0.682 57 V HN 0.601 nan 8.190 nan 0.000 0.463 58 A N -0.967 121.722 122.820 -0.218 0.000 2.014 58 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 58 A C 1.250 178.706 177.584 -0.214 0.000 1.163 58 A CA 0.836 52.756 52.037 -0.194 0.000 0.652 58 A CB -0.402 18.483 19.000 -0.192 0.000 0.808 58 A HN 0.589 nan 8.150 nan 0.000 0.449 59 K N -1.324 118.865 120.400 -0.352 0.000 3.278 59 K HA -0.195 4.125 4.320 -0.001 0.000 0.270 59 K C -0.076 176.492 176.600 -0.053 0.000 0.955 59 K CA 1.029 57.177 56.287 -0.231 0.000 0.723 59 K CB -1.322 31.128 32.500 -0.083 0.000 1.382 59 K HN 0.635 nan 8.250 nan 0.000 0.461 60 R N 1.524 121.965 120.500 -0.099 0.000 2.507 60 R HA 0.244 4.584 4.340 -0.001 0.000 0.298 60 R C -1.191 175.225 176.300 0.193 0.000 1.087 60 R CA -0.879 55.249 56.100 0.046 0.000 0.917 60 R CB 0.786 31.069 30.300 -0.028 0.000 1.173 60 R HN 0.153 nan 8.270 nan 0.000 0.472 61 L N 3.232 124.657 121.223 0.336 0.000 2.361 61 L HA 0.413 4.753 4.340 -0.001 0.000 0.278 61 L C -1.026 175.973 176.870 0.214 0.000 1.113 61 L CA 0.852 55.888 54.840 0.327 0.000 0.849 61 L CB 1.341 43.564 42.059 0.274 0.000 1.155 61 L HN 0.598 nan 8.230 nan 0.000 0.452 62 S N 3.329 119.130 115.700 0.168 0.000 2.634 62 S HA 0.988 5.457 4.470 -0.001 0.000 0.296 62 S C -0.954 173.727 174.600 0.134 0.000 1.104 62 S CA -0.303 57.978 58.200 0.136 0.000 0.920 62 S CB 1.893 65.153 63.200 0.101 0.000 1.111 62 S HN 0.981 nan 8.310 nan 0.000 0.493 63 A N 0.807 123.698 122.820 0.119 0.000 2.566 63 A HA 0.793 5.113 4.320 -0.001 0.000 0.297 63 A C -1.624 176.003 177.584 0.072 0.000 1.059 63 A CA -0.661 51.435 52.037 0.098 0.000 0.691 63 A CB 1.479 20.536 19.000 0.095 0.000 1.282 63 A HN 0.899 nan 8.150 nan 0.000 0.401 64 V N 2.393 122.344 119.914 0.062 0.000 2.760 64 V HA 0.744 4.864 4.120 -0.001 0.000 0.309 64 V C -1.412 174.664 176.094 -0.029 0.000 1.077 64 V CA -0.413 61.905 62.300 0.029 0.000 0.910 64 V CB 1.938 33.790 31.823 0.048 0.000 1.008 64 V HN 1.021 nan 8.190 nan 0.000 0.424 65 V N 6.302 126.181 119.914 -0.058 0.000 2.540 65 V HA 0.859 4.978 4.120 -0.001 0.000 0.302 65 V C -0.039 176.022 176.094 -0.056 0.000 1.035 65 V CA 0.022 62.259 62.300 -0.106 0.000 0.873 65 V CB 1.843 33.526 31.823 -0.233 0.000 0.992 65 V HN 1.132 nan 8.190 nan 0.000 0.428 66 S N 3.715 119.318 115.700 -0.162 0.000 2.651 66 S HA 0.888 5.358 4.470 -0.001 0.000 0.279 66 S C -1.600 172.784 174.600 -0.360 0.000 1.148 66 S CA -0.833 57.292 58.200 -0.126 0.000 0.837 66 S CB 2.010 65.191 63.200 -0.032 0.000 1.138 66 S HN 0.437 nan 8.310 nan 0.000 0.478 67 Y N -0.241 120.093 120.300 0.057 0.000 2.524 67 Y HA 0.569 5.118 4.550 -0.001 0.000 0.347 67 Y C 0.688 176.594 175.900 0.010 0.000 1.005 67 Y CA -0.835 57.274 58.100 0.015 0.000 1.025 67 Y CB 1.826 40.305 38.460 0.031 0.000 1.275 67 Y HN 0.862 nan 8.280 nan 0.000 0.460 68 T N 1.387 116.030 114.554 0.147 0.000 2.939 68 T HA 0.255 4.604 4.350 -0.001 0.000 0.312 68 T C 1.102 175.851 174.700 0.082 0.000 1.064 68 T CA 1.258 63.408 62.100 0.084 0.000 1.136 68 T CB -0.289 68.613 68.868 0.057 0.000 1.035 68 T HN 1.340 nan 8.240 nan 0.000 0.538 69 G N 3.404 112.238 108.800 0.057 0.000 2.395 69 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.300 69 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.300 69 G C 0.104 175.037 174.900 0.054 0.000 0.998 69 G CA 0.626 45.753 45.100 0.045 0.000 1.046 69 G HN 1.917 nan 8.290 nan 0.000 0.513 70 S N -2.206 113.541 115.700 0.078 0.000 2.556 70 S HA 0.702 5.171 4.470 -0.001 0.000 0.280 70 S C -0.217 174.451 174.600 0.113 0.000 1.141 70 S CA 0.298 58.551 58.200 0.089 0.000 0.883 70 S CB 1.353 64.614 63.200 0.102 0.000 1.103 70 S HN 1.703 nan 8.310 nan 0.000 0.453 71 S N 1.824 117.580 115.700 0.094 0.000 2.537 71 S HA 0.365 4.834 4.470 -0.001 0.000 0.280 71 S C 0.391 175.076 174.600 0.142 0.000 1.335 71 S CA 0.187 58.445 58.200 0.096 0.000 1.025 71 S CB -0.132 63.116 63.200 0.079 0.000 0.836 71 S HN 0.870 nan 8.310 nan 0.000 0.523 72 S N 1.524 117.294 115.700 0.116 0.000 2.718 72 S HA 0.628 5.098 4.470 -0.001 0.000 0.300 72 S C -0.553 174.132 174.600 0.141 0.000 1.117 72 S CA -0.774 57.502 58.200 0.128 0.000 1.002 72 S CB 1.721 64.963 63.200 0.069 0.000 1.092 72 S HN 0.822 nan 8.310 nan 0.000 0.542 73 T N 2.273 116.916 114.554 0.149 0.000 2.807 73 T HA 0.687 5.037 4.350 -0.001 0.000 0.279 73 T C -0.272 174.477 174.700 0.081 0.000 0.993 73 T CA -0.720 61.469 62.100 0.148 0.000 0.970 73 T CB 1.359 70.360 68.868 0.221 0.000 0.950 73 T HN 0.738 nan 8.240 nan 0.000 0.441 74 T N -0.725 113.879 114.554 0.083 0.000 2.906 74 T HA 0.834 5.184 4.350 -0.001 0.000 0.295 74 T C -0.994 173.756 174.700 0.083 0.000 1.061 74 T CA -0.932 61.209 62.100 0.069 0.000 1.000 74 T CB 1.900 70.806 68.868 0.064 0.000 1.103 74 T HN 0.539 nan 8.240 nan 0.000 0.486 75 V N 0.869 120.834 119.914 0.085 0.000 2.924 75 V HA 0.727 4.847 4.120 -0.001 0.000 0.300 75 V C -1.441 174.726 176.094 0.121 0.000 1.227 75 V CA -0.282 62.081 62.300 0.104 0.000 0.954 75 V CB 2.306 34.192 31.823 0.105 0.000 1.055 75 V HN 1.281 nan 8.190 nan 0.000 0.429 76 S N 4.972 120.756 115.700 0.139 0.000 2.595 76 S HA 0.835 5.304 4.470 -0.001 0.000 0.281 76 S C -1.891 172.855 174.600 0.244 0.000 1.117 76 S CA -0.535 57.762 58.200 0.162 0.000 0.873 76 S CB 2.031 65.298 63.200 0.112 0.000 1.108 76 S HN 0.931 nan 8.310 nan 0.000 0.477 77 Y N 1.221 121.570 120.300 0.082 0.000 2.358 77 Y HA 0.349 4.899 4.550 -0.001 0.000 0.324 77 Y C -1.823 174.127 175.900 0.084 0.000 1.123 77 Y CA -1.033 57.111 58.100 0.074 0.000 1.067 77 Y CB 1.030 39.535 38.460 0.075 0.000 1.230 77 Y HN 0.563 nan 8.280 nan 0.000 0.429 78 D N 4.793 124.926 120.400 -0.445 0.000 2.343 78 D HA 0.451 5.090 4.640 -0.001 0.000 0.255 78 D C -0.965 175.027 176.300 -0.514 0.000 1.187 78 D CA 0.746 54.540 54.000 -0.342 0.000 0.875 78 D CB 1.538 42.197 40.800 -0.235 0.000 1.136 78 D HN 0.393 nan 8.370 nan 0.000 0.469 79 V N 2.474 122.276 119.914 -0.187 0.000 2.966 79 V HA 0.140 4.260 4.120 -0.001 0.000 0.288 79 V C -1.809 174.328 176.094 0.072 0.000 1.380 79 V CA -0.924 61.318 62.300 -0.097 0.000 0.966 79 V CB 2.485 34.292 31.823 -0.026 0.000 1.115 79 V HN 0.378 nan 8.190 nan 0.000 0.436 80 D N 5.494 125.911 120.400 0.028 0.000 2.393 80 D HA 0.270 4.909 4.640 -0.001 0.000 0.232 80 D C 1.245 177.548 176.300 0.004 0.000 1.192 80 D CA -0.078 53.946 54.000 0.040 0.000 0.882 80 D CB 1.115 41.885 40.800 -0.049 0.000 1.038 80 D HN 0.627 nan 8.370 nan 0.000 0.499 81 L N 3.144 124.374 121.223 0.012 0.000 2.349 81 L HA -0.155 4.184 4.340 -0.001 0.000 0.220 81 L C 1.684 178.496 176.870 -0.096 0.000 1.130 81 L CA 0.433 55.207 54.840 -0.110 0.000 0.791 81 L CB -0.269 41.590 42.059 -0.335 0.000 0.918 81 L HN 0.344 nan 8.230 nan 0.000 0.444 82 N N 0.203 118.793 118.700 -0.184 0.000 2.396 82 N HA -0.114 4.626 4.740 -0.001 0.000 0.180 82 N C 1.360 176.784 175.510 -0.143 0.000 1.028 82 N CA 0.773 53.646 53.050 -0.295 0.000 0.893 82 N CB -0.198 37.861 38.487 -0.713 0.000 0.967 82 N HN 0.448 nan 8.380 nan 0.000 0.440 83 N N 0.128 118.773 118.700 -0.092 0.000 2.376 83 N HA -0.012 4.727 4.740 -0.001 0.000 0.177 83 N C 1.682 177.190 175.510 -0.003 0.000 1.024 83 N CA 0.431 53.459 53.050 -0.036 0.000 0.893 83 N CB 0.245 38.718 38.487 -0.024 0.000 0.980 83 N HN 0.084 nan 8.380 nan 0.000 0.439 84 V N 0.932 120.846 119.914 -0.000 0.000 2.490 84 V HA 0.137 4.256 4.120 -0.001 0.000 0.238 84 V C 1.166 177.280 176.094 0.033 0.000 1.056 84 V CA 0.484 62.799 62.300 0.024 0.000 1.075 84 V CB -0.040 31.804 31.823 0.034 0.000 0.746 84 V HN 0.034 nan 8.190 nan 0.000 0.479 85 L N 2.358 123.597 121.223 0.026 0.000 2.399 85 L HA 0.349 4.689 4.340 -0.001 0.000 0.266 85 L C -1.994 174.921 176.870 0.074 0.000 1.114 85 L CA -1.556 53.312 54.840 0.047 0.000 0.804 85 L CB 0.448 42.530 42.059 0.039 0.000 1.146 85 L HN 0.173 nan 8.230 nan 0.000 0.451 86 P HA 0.126 nan 4.420 nan 0.000 0.276 86 P C -0.124 177.285 177.300 0.183 0.000 1.261 86 P CA -0.456 62.728 63.100 0.140 0.000 0.800 86 P CB 0.917 32.701 31.700 0.139 0.000 1.066 87 E N -0.381 119.961 120.200 0.235 0.000 2.110 87 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 87 E C -0.149 176.550 176.600 0.166 0.000 0.988 87 E CA 1.385 57.934 56.400 0.248 0.000 0.804 87 E CB -0.049 29.833 29.700 0.304 0.000 0.745 87 E HN 0.462 nan 8.360 nan 0.000 0.458 88 W N 0.638 122.045 121.300 0.177 0.000 2.529 88 W HA 0.363 5.023 4.660 -0.001 0.000 0.321 88 W C -0.274 176.286 176.519 0.067 0.000 1.047 88 W CA -0.727 56.684 57.345 0.109 0.000 1.216 88 W CB 1.310 30.764 29.460 -0.010 0.000 1.357 88 W HN -0.245 nan 8.180 nan 0.000 0.489 89 V N 0.500 120.577 119.914 0.271 0.000 3.167 89 V HA 0.704 4.824 4.120 -0.001 0.000 0.310 89 V C -0.844 175.300 176.094 0.083 0.000 1.207 89 V CA -1.762 60.614 62.300 0.128 0.000 1.059 89 V CB 2.292 34.141 31.823 0.043 0.000 1.079 89 V HN 0.541 nan 8.190 nan 0.000 0.446 90 R N 0.272 120.759 120.500 -0.023 0.000 2.686 90 R HA 0.808 5.147 4.340 -0.001 0.000 0.286 90 R C -1.135 175.026 176.300 -0.232 0.000 0.969 90 R CA -0.535 55.522 56.100 -0.071 0.000 0.898 90 R CB 2.294 32.552 30.300 -0.070 0.000 1.183 90 R HN 1.027 nan 8.270 nan 0.000 0.456 91 V N -0.691 119.069 119.914 -0.257 0.000 2.769 91 V HA 1.021 5.140 4.120 -0.001 0.000 0.312 91 V C 0.062 175.984 176.094 -0.288 0.000 1.058 91 V CA -0.355 61.678 62.300 -0.445 0.000 0.952 91 V CB 1.655 33.173 31.823 -0.508 0.000 1.019 91 V HN 0.911 nan 8.190 nan 0.000 0.445 92 G N 2.080 110.456 108.800 -0.707 0.000 2.619 92 G HA2 0.634 4.594 3.960 -0.001 0.000 0.305 92 G HA3 0.634 4.594 3.960 -0.001 0.000 0.305 92 G C -1.908 172.620 174.900 -0.620 0.000 1.330 92 G CA -1.011 43.772 45.100 -0.528 0.000 0.789 92 G HN 0.886 nan 8.290 nan 0.000 0.487 93 L N 0.931 121.894 121.223 -0.432 0.000 2.381 93 L HA 0.756 5.096 4.340 -0.001 0.000 0.268 93 L C 0.155 177.002 176.870 -0.039 0.000 0.997 93 L CA -0.874 53.753 54.840 -0.355 0.000 0.818 93 L CB 2.309 43.883 42.059 -0.808 0.000 1.310 93 L HN 0.794 nan 8.230 nan 0.000 0.416 94 S N 1.669 117.326 115.700 -0.072 0.000 2.595 94 S HA 0.995 5.465 4.470 -0.001 0.000 0.281 94 S C -0.952 173.531 174.600 -0.195 0.000 1.117 94 S CA -0.437 57.659 58.200 -0.173 0.000 0.873 94 S CB 2.687 65.646 63.200 -0.402 0.000 1.108 94 S HN 0.954 nan 8.310 nan 0.000 0.477 95 A N 0.923 123.641 122.820 -0.170 0.000 2.605 95 A HA 0.891 5.210 4.320 -0.001 0.000 0.294 95 A C -0.356 177.169 177.584 -0.099 0.000 1.062 95 A CA -0.288 51.675 52.037 -0.122 0.000 0.682 95 A CB 1.012 19.953 19.000 -0.099 0.000 1.278 95 A HN 1.991 nan 8.150 nan 0.000 0.410 96 T N -1.655 112.860 114.554 -0.065 0.000 2.787 96 T HA 0.925 5.275 4.350 -0.001 0.000 0.297 96 T C -0.389 174.298 174.700 -0.022 0.000 1.221 96 T CA -0.019 62.050 62.100 -0.052 0.000 1.006 96 T CB 1.568 70.399 68.868 -0.061 0.000 1.328 96 T HN 2.205 nan 8.240 nan 0.000 0.509 97 T N -2.183 112.358 114.554 -0.023 0.000 2.923 97 T HA 0.813 5.163 4.350 -0.001 0.000 0.311 97 T C 0.285 174.971 174.700 -0.023 0.000 1.183 97 T CA -0.147 61.948 62.100 -0.009 0.000 1.020 97 T CB 1.550 70.418 68.868 -0.001 0.000 1.165 97 T HN 1.206 nan 8.240 nan 0.000 0.482 98 G N 0.758 109.544 108.800 -0.023 0.000 3.364 98 G HA2 0.487 4.446 3.960 -0.001 0.000 0.191 98 G HA3 0.487 4.446 3.960 -0.001 0.000 0.191 98 G C 0.313 175.200 174.900 -0.023 0.000 1.352 98 G CA -0.648 44.432 45.100 -0.034 0.000 0.758 98 G HN 0.598 nan 8.290 nan 0.000 0.730 99 L N -0.040 121.181 121.223 -0.004 0.000 2.027 99 L HA 0.230 4.569 4.340 -0.001 0.000 0.206 99 L C 0.673 177.475 176.870 -0.114 0.000 1.074 99 L CA 0.865 55.679 54.840 -0.043 0.000 0.745 99 L CB -0.843 41.224 42.059 0.013 0.000 0.898 99 L HN 0.259 nan 8.230 nan 0.000 0.433 100 Y N 0.167 120.391 120.300 -0.126 0.000 2.320 100 Y HA 0.437 4.986 4.550 -0.001 0.000 0.324 100 Y C 0.715 176.583 175.900 -0.053 0.000 1.190 100 Y CA -1.082 56.973 58.100 -0.074 0.000 1.215 100 Y CB 0.580 38.995 38.460 -0.075 0.000 1.221 100 Y HN 0.056 nan 8.280 nan 0.000 0.486 101 K N 0.727 121.196 120.400 0.114 0.000 2.246 101 K HA 0.866 5.186 4.320 -0.001 0.000 0.239 101 K C -1.407 175.248 176.600 0.092 0.000 1.089 101 K CA -1.050 55.281 56.287 0.073 0.000 0.892 101 K CB 2.910 35.427 32.500 0.028 0.000 1.334 101 K HN 0.764 nan 8.250 nan 0.000 0.507 102 E N -0.713 119.531 120.200 0.073 0.000 2.374 102 E HA 0.079 4.429 4.350 -0.001 0.000 0.281 102 E C -1.480 175.165 176.600 0.076 0.000 1.170 102 E CA -1.023 55.428 56.400 0.085 0.000 0.919 102 E CB 0.630 30.397 29.700 0.113 0.000 1.218 102 E HN 0.738 nan 8.360 nan 0.000 0.425 103 T N 0.135 114.740 114.554 0.086 0.000 2.913 103 T HA 0.455 4.805 4.350 -0.001 0.000 0.287 103 T C -0.055 174.710 174.700 0.109 0.000 1.008 103 T CA -0.800 61.348 62.100 0.079 0.000 1.067 103 T CB 0.571 69.487 68.868 0.079 0.000 0.996 103 T HN 0.449 nan 8.240 nan 0.000 0.513 104 N N 2.067 120.817 118.700 0.083 0.000 2.765 104 N HA 0.211 4.950 4.740 -0.001 0.000 0.277 104 N C -0.904 174.649 175.510 0.073 0.000 1.750 104 N CA -0.348 52.758 53.050 0.094 0.000 0.827 104 N CB 1.364 39.871 38.487 0.034 0.000 1.200 104 N HN 0.651 nan 8.380 nan 0.000 0.494 105 T N 1.309 115.939 114.554 0.127 0.000 2.856 105 T HA 0.393 4.743 4.350 -0.001 0.000 0.292 105 T C 0.578 175.376 174.700 0.163 0.000 0.980 105 T CA -0.144 62.018 62.100 0.103 0.000 1.091 105 T CB 1.333 70.270 68.868 0.115 0.000 0.936 105 T HN 0.086 nan 8.240 nan 0.000 0.503 106 I N 4.227 124.843 120.570 0.076 0.000 2.355 106 I HA 0.259 4.428 4.170 -0.001 0.000 0.288 106 I C 0.893 177.170 176.117 0.266 0.000 0.999 106 I CA -0.571 60.825 61.300 0.160 0.000 1.163 106 I CB 1.368 39.330 38.000 -0.064 0.000 1.316 106 I HN 0.647 nan 8.210 nan 0.000 0.454 107 L N 3.942 125.396 121.223 0.386 0.000 2.354 107 L HA 0.106 4.446 4.340 -0.001 0.000 0.212 107 L C 0.703 177.896 176.870 0.539 0.000 1.091 107 L CA 0.530 55.615 54.840 0.408 0.000 0.828 107 L CB -0.071 42.145 42.059 0.262 0.000 0.973 107 L HN 0.765 nan 8.230 nan 0.000 0.461 108 S N -2.353 113.700 115.700 0.587 0.000 2.565 108 S HA 0.523 4.992 4.470 -0.001 0.000 0.269 108 S C -2.094 172.946 174.600 0.734 0.000 1.153 108 S CA -0.741 57.769 58.200 0.516 0.000 0.835 108 S CB 2.355 65.743 63.200 0.313 0.000 1.122 108 S HN 0.166 nan 8.310 nan 0.000 0.462 109 W N 2.055 123.631 121.300 0.460 0.000 3.827 109 W HA 0.644 5.303 4.660 -0.001 0.000 0.307 109 W C -1.466 175.327 176.519 0.458 0.000 1.204 109 W CA -0.081 57.577 57.345 0.521 0.000 1.250 109 W CB 1.302 31.147 29.460 0.641 0.000 1.281 109 W HN 1.310 nan 8.180 nan 0.000 0.494 110 S N 4.541 120.379 115.700 0.230 0.000 2.599 110 S HA 0.908 5.377 4.470 -0.001 0.000 0.287 110 S C -1.586 172.770 174.600 -0.407 0.000 1.105 110 S CA -0.668 57.424 58.200 -0.181 0.000 0.899 110 S CB 2.782 65.977 63.200 -0.008 0.000 1.100 110 S HN 0.796 nan 8.310 nan 0.000 0.482 111 F N 0.327 119.668 119.950 -1.014 0.000 2.628 111 F HA 0.667 5.193 4.527 -0.001 0.000 0.309 111 F C -1.438 174.044 175.800 -0.531 0.000 1.108 111 F CA 0.018 57.510 58.000 -0.847 0.000 0.971 111 F CB 2.025 40.259 39.000 -1.276 0.000 1.279 111 F HN 0.769 nan 8.300 nan 0.000 0.441 112 T N 3.307 117.174 114.554 -1.144 0.000 2.971 112 T HA 0.609 4.959 4.350 -0.001 0.000 0.304 112 T C -1.368 172.820 174.700 -0.854 0.000 1.038 112 T CA -0.805 60.872 62.100 -0.706 0.000 1.007 112 T CB 1.541 70.187 68.868 -0.371 0.000 1.055 112 T HN 0.702 nan 8.240 nan 0.000 0.451 113 S N 2.762 118.201 115.700 -0.434 0.000 2.547 113 S HA 0.787 5.257 4.470 -0.001 0.000 0.281 113 S C -1.305 173.286 174.600 -0.015 0.000 1.118 113 S CA -1.064 57.067 58.200 -0.116 0.000 0.947 113 S CB 1.831 65.131 63.200 0.167 0.000 1.053 113 S HN 0.578 nan 8.310 nan 0.000 0.482 114 K N 1.303 121.710 120.400 0.012 0.000 2.427 114 K HA 0.622 4.941 4.320 -0.001 0.000 0.252 114 K C -1.908 174.696 176.600 0.006 0.000 0.931 114 K CA -0.829 55.455 56.287 -0.005 0.000 0.793 114 K CB 2.167 34.646 32.500 -0.036 0.000 1.211 114 K HN 0.542 nan 8.250 nan 0.000 0.426 115 L N 2.862 124.062 121.223 -0.039 0.000 2.406 115 L HA 0.404 4.744 4.340 -0.001 0.000 0.270 115 L C -1.165 175.628 176.870 -0.129 0.000 0.982 115 L CA -0.258 54.520 54.840 -0.103 0.000 0.843 115 L CB 1.237 43.177 42.059 -0.199 0.000 1.225 115 L HN 0.539 nan 8.230 nan 0.000 0.412 116 K N 3.811 124.134 120.400 -0.128 0.000 2.164 116 K HA 0.917 5.237 4.320 -0.001 0.000 0.258 116 K C -0.470 176.030 176.600 -0.166 0.000 0.951 116 K CA 0.268 56.484 56.287 -0.118 0.000 0.844 116 K CB 1.471 33.926 32.500 -0.076 0.000 1.099 116 K HN 0.871 nan 8.250 nan 0.000 0.435 123 A N 0.248 123.044 122.820 -0.039 0.000 2.351 123 A HA 0.161 4.481 4.320 -0.001 0.000 0.603 123 A C -0.137 177.430 177.584 -0.028 0.000 0.487 123 A CA 0.504 52.515 52.037 -0.043 0.000 0.336 123 A CB -2.196 16.780 19.000 -0.041 0.000 3.458 123 A HN 1.044 nan 8.150 nan 0.000 0.488 124 N N 0.778 119.459 118.700 -0.031 0.000 2.503 124 N HA 0.643 5.383 4.740 -0.001 0.000 0.267 124 N C 0.311 175.824 175.510 0.006 0.000 1.214 124 N CA 0.549 53.598 53.050 -0.001 0.000 0.959 124 N CB 0.820 39.308 38.487 0.003 0.000 1.142 124 N HN 1.356 nan 8.380 nan 0.000 0.455 125 S N 0.651 116.373 115.700 0.036 0.000 2.565 125 S HA 0.596 5.065 4.470 -0.001 0.000 0.269 125 S C -1.538 173.115 174.600 0.089 0.000 1.153 125 S CA -0.957 57.268 58.200 0.041 0.000 0.835 125 S CB 1.664 64.867 63.200 0.006 0.000 1.122 125 S HN 0.401 nan 8.310 nan 0.000 0.462 126 L N 1.710 122.995 121.223 0.104 0.000 2.436 126 L HA 0.849 5.188 4.340 -0.001 0.000 0.268 126 L C -1.522 175.415 176.870 0.112 0.000 0.974 126 L CA -0.049 54.887 54.840 0.160 0.000 0.826 126 L CB 2.078 44.297 42.059 0.268 0.000 1.291 126 L HN 1.141 nan 8.230 nan 0.000 0.406 127 H N 4.206 123.251 119.070 -0.041 0.000 2.954 127 H HA 0.728 5.283 4.556 -0.001 0.000 0.361 127 H C -1.849 173.374 175.328 -0.175 0.000 1.122 127 H CA -0.668 55.263 56.048 -0.195 0.000 1.217 127 H CB 1.407 31.058 29.762 -0.184 0.000 1.776 127 H HN 0.529 nan 8.280 nan 0.000 0.533 128 F N 1.846 121.206 119.950 -0.984 0.000 2.645 128 F HA 0.776 5.303 4.527 -0.001 0.000 0.310 128 F C -1.506 173.714 175.800 -0.968 0.000 1.102 128 F CA -0.571 56.821 58.000 -1.013 0.000 0.952 128 F CB 1.580 39.939 39.000 -1.068 0.000 1.326 128 F HN 0.640 nan 8.300 nan 0.000 0.456 129 S N 1.169 116.540 115.700 -0.548 0.000 2.543 129 S HA 0.783 5.253 4.470 -0.001 0.000 0.273 129 S C -1.955 172.409 174.600 -0.393 0.000 1.152 129 S CA -0.654 57.357 58.200 -0.316 0.000 0.910 129 S CB 0.861 63.935 63.200 -0.209 0.000 1.105 129 S HN 0.640 nan 8.310 nan 0.000 0.465 130 F N 2.238 122.153 119.950 -0.058 0.000 2.493 130 F HA 0.526 5.053 4.527 -0.001 0.000 0.329 130 F C 0.882 176.542 175.800 -0.232 0.000 1.126 130 F CA -0.905 56.942 58.000 -0.256 0.000 0.937 130 F CB 1.909 40.504 39.000 -0.675 0.000 1.146 130 F HN 0.611 nan 8.300 nan 0.000 0.442 131 N N 0.877 119.566 118.700 -0.019 0.000 2.325 131 N HA 0.055 4.795 4.740 -0.001 0.000 0.182 131 N C -0.630 174.886 175.510 0.010 0.000 1.088 131 N CA 0.014 53.079 53.050 0.026 0.000 0.879 131 N CB 0.350 38.856 38.487 0.032 0.000 0.983 131 N HN 0.731 nan 8.380 nan 0.000 0.471 132 Q N -0.982 118.769 119.800 -0.083 0.000 2.482 132 Q HA 0.466 4.805 4.340 -0.001 0.000 0.286 132 Q C -1.686 174.226 176.000 -0.148 0.000 1.007 132 Q CA -0.882 54.916 55.803 -0.009 0.000 0.801 132 Q CB 1.115 29.899 28.738 0.077 0.000 1.455 132 Q HN -0.131 nan 8.270 nan 0.000 0.398 133 F N 0.860 120.908 119.950 0.163 0.000 2.532 133 F HA 0.620 5.146 4.527 -0.001 0.000 0.321 133 F C 0.045 175.902 175.800 0.095 0.000 1.089 133 F CA -0.634 57.441 58.000 0.124 0.000 0.926 133 F CB 2.483 41.500 39.000 0.028 0.000 1.168 133 F HN 0.704 nan 8.300 nan 0.000 0.459 134 S N 1.219 117.077 115.700 0.264 0.000 2.617 134 S HA 0.465 4.934 4.470 -0.001 0.000 0.283 134 S C -0.633 174.046 174.600 0.131 0.000 1.189 134 S CA -1.024 57.275 58.200 0.164 0.000 1.036 134 S CB 1.316 64.593 63.200 0.127 0.000 1.014 134 S HN 0.680 nan 8.310 nan 0.000 0.522 135 Q N 1.509 121.361 119.800 0.088 0.000 2.337 135 Q HA 0.165 4.504 4.340 -0.001 0.000 0.270 135 Q C 0.124 176.149 176.000 0.041 0.000 1.002 135 Q CA 0.348 56.183 55.803 0.054 0.000 0.888 135 Q CB 0.169 28.930 28.738 0.038 0.000 1.222 135 Q HN 0.911 nan 8.270 nan 0.000 0.400 136 N N 1.796 120.510 118.700 0.024 0.000 2.753 136 N HA -0.110 4.629 4.740 -0.001 0.000 0.252 136 N C -2.504 173.016 175.510 0.017 0.000 1.071 136 N CA -0.507 52.549 53.050 0.009 0.000 0.690 136 N CB 0.014 38.503 38.487 0.003 0.000 0.906 136 N HN 0.345 nan 8.380 nan 0.000 0.552 137 P HA 0.068 nan 4.420 nan 0.000 0.276 137 P C -0.051 177.249 177.300 -0.001 0.000 1.264 137 P CA 0.040 63.177 63.100 0.061 0.000 0.769 137 P CB 0.908 32.672 31.700 0.106 0.000 0.840 138 K N 1.718 122.097 120.400 -0.036 0.000 2.439 138 K HA -0.077 4.243 4.320 -0.001 0.000 0.197 138 K C 0.592 177.031 176.600 -0.270 0.000 1.041 138 K CA 1.111 57.305 56.287 -0.155 0.000 0.970 138 K CB -0.029 32.375 32.500 -0.159 0.000 0.773 138 K HN 0.520 nan 8.250 nan 0.000 0.479 139 D N 0.219 120.551 120.400 -0.114 0.000 2.427 139 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 139 D C -0.053 176.190 176.300 -0.095 0.000 1.157 139 D CA -0.024 53.883 54.000 -0.157 0.000 0.828 139 D CB -0.003 40.808 40.800 0.019 0.000 0.974 139 D HN 0.010 nan 8.370 nan 0.000 0.498 140 L N 0.065 121.274 121.223 -0.022 0.000 2.401 140 L HA 0.494 4.834 4.340 -0.001 0.000 0.266 140 L C -0.553 176.344 176.870 0.045 0.000 0.991 140 L CA -1.093 53.768 54.840 0.034 0.000 0.818 140 L CB 2.743 44.826 42.059 0.040 0.000 1.321 140 L HN -0.173 nan 8.230 nan 0.000 0.413 141 I N 3.848 124.455 120.570 0.063 0.000 2.330 141 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 141 I C -0.441 175.685 176.117 0.015 0.000 1.025 141 I CA -0.336 60.996 61.300 0.053 0.000 1.197 141 I CB 1.061 39.089 38.000 0.046 0.000 1.358 141 I HN 0.311 nan 8.210 nan 0.000 0.467 142 L N 7.251 128.470 121.223 -0.006 0.000 2.290 142 L HA 0.377 4.717 4.340 -0.001 0.000 0.284 142 L C -0.051 176.802 176.870 -0.029 0.000 1.078 142 L CA -0.280 54.541 54.840 -0.032 0.000 0.815 142 L CB 0.640 42.672 42.059 -0.045 0.000 1.162 142 L HN 0.571 nan 8.230 nan 0.000 0.435 143 Q N 2.168 121.946 119.800 -0.037 0.000 2.345 143 Q HA 0.714 5.053 4.340 -0.001 0.000 0.268 143 Q C 0.483 176.451 176.000 -0.053 0.000 1.054 143 Q CA 0.122 55.903 55.803 -0.038 0.000 0.835 143 Q CB 2.020 30.740 28.738 -0.031 0.000 1.339 143 Q HN 0.899 nan 8.270 nan 0.000 0.447 144 S N 1.582 117.251 115.700 -0.051 0.000 3.973 144 S HA -0.228 4.241 4.470 -0.001 0.000 0.627 144 S C 0.616 175.185 174.600 -0.051 0.000 2.126 144 S CA 1.397 59.565 58.200 -0.055 0.000 4.069 144 S CB -1.637 nan 63.200 nan 0.000 0.220 144 S HN 0.802 nan 8.310 nan 0.000 0.739 145 D N 1.965 122.331 120.400 -0.056 0.000 2.333 145 D HA 0.424 5.064 4.640 -0.001 0.000 0.208 145 D C 1.135 177.400 176.300 -0.058 0.000 0.984 145 D CA 1.011 54.981 54.000 -0.051 0.000 0.873 145 D CB -0.771 40.001 40.800 -0.047 0.000 0.935 145 D HN 1.241 nan 8.370 nan 0.000 0.521 146 A N 1.362 124.138 122.820 -0.073 0.000 2.608 146 A HA 0.258 4.577 4.320 -0.001 0.000 0.239 146 A C 0.842 178.375 177.584 -0.085 0.000 1.018 146 A CA 0.778 52.759 52.037 -0.093 0.000 0.766 146 A CB -0.285 18.648 19.000 -0.112 0.000 0.928 146 A HN 0.270 nan 8.150 nan 0.000 0.512 147 T N -0.744 113.754 114.554 -0.095 0.000 2.792 147 T HA 0.660 5.009 4.350 -0.001 0.000 0.303 147 T C -0.443 174.201 174.700 -0.095 0.000 1.310 147 T CA -0.536 61.518 62.100 -0.077 0.000 1.007 147 T CB 1.413 70.252 68.868 -0.048 0.000 1.335 147 T HN 0.560 nan 8.240 nan 0.000 0.504 148 T N 2.393 116.910 114.554 -0.063 0.000 2.829 148 T HA 0.596 4.946 4.350 -0.001 0.000 0.282 148 T C -0.435 174.264 174.700 -0.001 0.000 0.990 148 T CA -0.476 61.599 62.100 -0.042 0.000 1.028 148 T CB 1.012 69.888 68.868 0.013 0.000 0.951 148 T HN 0.880 nan 8.240 nan 0.000 0.460 149 D N 0.735 121.143 120.400 0.014 0.000 2.466 149 D HA 0.229 4.869 4.640 -0.001 0.000 0.262 149 D C 1.406 177.736 176.300 0.049 0.000 1.177 149 D CA -0.704 53.313 54.000 0.027 0.000 1.035 149 D CB 0.371 41.187 40.800 0.027 0.000 1.105 149 D HN 0.353 nan 8.370 nan 0.000 0.551 150 S N -0.961 114.765 115.700 0.043 0.000 2.469 150 S HA -0.160 4.309 4.470 -0.001 0.000 0.238 150 S C 0.889 175.525 174.600 0.061 0.000 0.998 150 S CA 0.711 58.940 58.200 0.048 0.000 0.957 150 S CB -0.336 62.886 63.200 0.037 0.000 0.764 150 S HN 0.483 nan 8.310 nan 0.000 0.514 151 D N 1.379 121.820 120.400 0.068 0.000 2.347 151 D HA 0.194 4.833 4.640 -0.001 0.000 0.213 151 D C 1.464 177.830 176.300 0.111 0.000 0.985 151 D CA 0.970 55.018 54.000 0.081 0.000 0.879 151 D CB 0.006 40.853 40.800 0.078 0.000 0.919 151 D HN 0.641 nan 8.370 nan 0.000 0.526 152 G N 0.982 109.861 108.800 0.133 0.000 2.134 152 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.209 152 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.209 152 G C 0.037 175.119 174.900 0.304 0.000 0.993 152 G CA -0.483 44.737 45.100 0.200 0.000 0.669 152 G HN 0.151 nan 8.290 nan 0.000 0.519 153 N N -0.309 118.514 118.700 0.205 0.000 2.466 153 N HA 0.623 5.363 4.740 -0.001 0.000 0.294 153 N C -0.534 174.965 175.510 -0.019 0.000 1.129 153 N CA -0.586 52.573 53.050 0.181 0.000 0.931 153 N CB 1.975 40.537 38.487 0.125 0.000 1.193 153 N HN 0.249 nan 8.380 nan 0.000 0.500 154 L N 1.596 122.659 121.223 -0.265 0.000 2.257 154 L HA 0.282 4.621 4.340 -0.001 0.000 0.290 154 L C -0.340 176.391 176.870 -0.231 0.000 1.044 154 L CA -0.151 54.414 54.840 -0.459 0.000 0.810 154 L CB 0.408 41.854 42.059 -1.022 0.000 1.193 154 L HN 0.308 nan 8.230 nan 0.000 0.425 155 E N 6.490 126.597 120.200 -0.155 0.000 2.035 155 E HA 0.157 4.506 4.350 -0.001 0.000 0.271 155 E C 0.854 177.387 176.600 -0.112 0.000 0.953 155 E CA -0.154 56.192 56.400 -0.091 0.000 0.777 155 E CB 1.304 30.974 29.700 -0.050 0.000 1.104 155 E HN 0.749 nan 8.360 nan 0.000 0.408 156 L N 1.308 122.459 121.223 -0.120 0.000 2.093 156 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 156 L C 1.363 178.179 176.870 -0.089 0.000 1.085 156 L CA 1.177 55.940 54.840 -0.129 0.000 0.755 156 L CB -0.337 41.634 42.059 -0.146 0.000 0.904 156 L HN 0.364 nan 8.230 nan 0.000 0.435 157 T N -2.987 111.531 114.554 -0.060 0.000 2.912 157 T HA 0.327 4.676 4.350 -0.001 0.000 0.288 157 T C -0.197 174.484 174.700 -0.031 0.000 1.030 157 T CA -1.017 61.056 62.100 -0.044 0.000 1.020 157 T CB 1.888 70.738 68.868 -0.030 0.000 1.056 157 T HN -0.080 nan 8.240 nan 0.000 0.480 158 K N 0.975 121.358 120.400 -0.028 0.000 2.524 158 K HA 0.327 4.646 4.320 -0.001 0.000 0.279 158 K C -0.879 175.715 176.600 -0.011 0.000 0.993 158 K CA 0.024 56.298 56.287 -0.021 0.000 1.030 158 K CB 0.292 32.780 32.500 -0.021 0.000 0.891 158 K HN 0.410 nan 8.250 nan 0.000 0.488 159 V N 2.616 122.526 119.914 -0.007 0.000 2.569 159 V HA 0.079 4.198 4.120 -0.001 0.000 0.301 159 V C -0.179 175.915 176.094 0.001 0.000 1.044 159 V CA -0.863 61.438 62.300 0.001 0.000 0.874 159 V CB 1.942 33.769 31.823 0.008 0.000 1.002 159 V HN 0.813 nan 8.190 nan 0.000 0.424 160 S N 2.416 118.117 115.700 0.002 0.000 2.572 160 S HA 0.027 4.496 4.470 -0.001 0.000 0.267 160 S C 1.635 176.238 174.600 0.004 0.000 1.361 160 S CA 0.288 58.488 58.200 0.001 0.000 1.009 160 S CB 0.913 64.114 63.200 0.000 0.000 0.888 160 S HN 1.104 nan 8.310 nan 0.000 0.553 161 S N 0.944 116.646 115.700 0.003 0.000 2.440 161 S HA -0.124 4.346 4.470 -0.001 0.000 0.238 161 S C 1.698 176.303 174.600 0.009 0.000 1.010 161 S CA 1.270 59.474 58.200 0.006 0.000 0.972 161 S CB -0.367 62.836 63.200 0.004 0.000 0.774 161 S HN 0.599 nan 8.310 nan 0.000 0.501 162 S N 0.281 115.986 115.700 0.008 0.000 2.562 162 S HA 0.365 4.835 4.470 -0.001 0.000 0.221 162 S C 1.467 176.075 174.600 0.013 0.000 0.975 162 S CA 0.758 58.964 58.200 0.010 0.000 0.918 162 S CB -0.722 62.482 63.200 0.007 0.000 0.772 162 S HN 1.260 nan 8.310 nan 0.000 0.531 163 G N 1.014 109.822 108.800 0.014 0.000 2.175 163 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 163 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 163 G C -0.200 174.712 174.900 0.020 0.000 0.982 163 G CA 0.152 45.264 45.100 0.019 0.000 0.641 163 G HN 0.566 nan 8.290 nan 0.000 0.527 164 D N 2.170 122.579 120.400 0.014 0.000 2.348 164 D HA 0.349 4.989 4.640 -0.001 0.000 0.253 164 D C -1.732 174.575 176.300 0.012 0.000 1.161 164 D CA -1.021 52.987 54.000 0.014 0.000 0.876 164 D CB 1.572 42.376 40.800 0.007 0.000 1.160 164 D HN 0.216 nan 8.370 nan 0.000 0.459 165 P HA 0.065 nan 4.420 nan 0.000 0.271 165 P C -0.807 176.496 177.300 0.006 0.000 1.218 165 P CA -0.139 62.971 63.100 0.017 0.000 0.780 165 P CB 1.039 32.758 31.700 0.031 0.000 0.901 166 Q N 0.543 120.342 119.800 -0.000 0.000 2.266 166 Q HA 0.557 4.897 4.340 -0.001 0.000 0.261 166 Q C 0.701 176.693 176.000 -0.012 0.000 0.985 166 Q CA -0.820 54.977 55.803 -0.010 0.000 0.873 166 Q CB 1.810 30.539 28.738 -0.014 0.000 1.306 166 Q HN 0.529 nan 8.270 nan 0.000 0.447 167 G N -0.249 108.538 108.800 -0.021 0.000 2.588 167 G HA2 0.250 4.209 3.960 -0.001 0.000 0.281 167 G HA3 0.250 4.209 3.960 -0.001 0.000 0.281 167 G C -0.221 174.663 174.900 -0.027 0.000 1.236 167 G CA -0.446 44.639 45.100 -0.024 0.000 0.969 167 G HN 0.667 nan 8.290 nan 0.000 0.504 168 S N -1.721 113.962 115.700 -0.029 0.000 3.549 168 S HA -0.173 4.296 4.470 -0.001 0.000 0.366 168 S C 0.457 175.037 174.600 -0.033 0.000 1.012 168 S CA 1.029 59.210 58.200 -0.032 0.000 1.141 168 S CB -1.462 61.719 63.200 -0.032 0.000 0.910 168 S HN 1.106 nan 8.310 nan 0.000 0.471 169 S N -0.516 115.164 115.700 -0.033 0.000 2.568 169 S HA 0.856 5.325 4.470 -0.001 0.000 0.302 169 S C -0.567 174.004 174.600 -0.047 0.000 1.082 169 S CA -0.208 57.970 58.200 -0.037 0.000 1.009 169 S CB 2.155 65.336 63.200 -0.032 0.000 1.069 169 S HN 0.784 nan 8.310 nan 0.000 0.500 170 V N 2.201 122.081 119.914 -0.057 0.000 3.012 170 V HA 0.927 5.047 4.120 -0.001 0.000 0.307 170 V C -0.267 175.779 176.094 -0.081 0.000 1.166 170 V CA 0.455 62.710 62.300 -0.075 0.000 0.974 170 V CB 1.683 33.456 31.823 -0.083 0.000 1.040 170 V HN 1.255 nan 8.190 nan 0.000 0.428 171 G N 5.050 113.791 108.800 -0.099 0.000 2.703 171 G HA2 0.754 4.713 3.960 -0.001 0.000 0.294 171 G HA3 0.754 4.713 3.960 -0.001 0.000 0.294 171 G C -1.869 172.961 174.900 -0.116 0.000 1.451 171 G CA -0.861 44.179 45.100 -0.099 0.000 0.869 171 G HN 0.796 nan 8.290 nan 0.000 0.516 172 R N -0.663 119.780 120.500 -0.095 0.000 2.739 172 R HA 0.794 5.133 4.340 -0.001 0.000 0.271 172 R C -1.198 175.062 176.300 -0.066 0.000 1.010 172 R CA -1.008 55.053 56.100 -0.065 0.000 0.897 172 R CB 2.597 32.896 30.300 -0.001 0.000 1.236 172 R HN 0.948 nan 8.270 nan 0.000 0.466 173 A N 2.274 125.041 122.820 -0.089 0.000 2.385 173 A HA 0.601 4.920 4.320 -0.001 0.000 0.290 173 A C -1.428 176.142 177.584 -0.024 0.000 1.094 173 A CA -0.588 51.393 52.037 -0.092 0.000 0.729 173 A CB 0.878 19.756 19.000 -0.204 0.000 1.194 173 A HN 0.319 nan 8.150 nan 0.000 0.442 174 L N 2.019 123.279 121.223 0.061 0.000 2.334 174 L HA 0.576 4.915 4.340 -0.001 0.000 0.273 174 L C -0.108 176.886 176.870 0.207 0.000 1.013 174 L CA -0.555 54.352 54.840 0.111 0.000 0.816 174 L CB 1.072 43.134 42.059 0.005 0.000 1.278 174 L HN 0.685 nan 8.230 nan 0.000 0.431 175 F N 1.072 121.078 119.950 0.093 0.000 2.471 175 F HA 0.042 4.569 4.527 -0.001 0.000 0.353 175 F C 1.088 176.879 175.800 -0.016 0.000 1.113 175 F CA 0.106 58.037 58.000 -0.114 0.000 1.262 175 F CB 0.495 39.221 39.000 -0.457 0.000 1.146 175 F HN 0.525 nan 8.300 nan 0.000 0.578 176 Y N 4.357 124.087 120.300 -0.950 0.000 2.128 176 Y HA 0.024 4.574 4.550 -0.001 0.000 0.284 176 Y C 1.189 176.820 175.900 -0.449 0.000 1.154 176 Y CA 1.436 59.166 58.100 -0.617 0.000 1.149 176 Y CB -0.670 37.441 38.460 -0.583 0.000 0.976 176 Y HN 0.561 nan 8.280 nan 0.000 0.505 177 A N 1.413 123.903 122.820 -0.550 0.000 2.409 177 A HA 0.368 4.687 4.320 -0.001 0.000 0.262 177 A C -2.394 175.244 177.584 0.090 0.000 1.113 177 A CA -1.327 50.643 52.037 -0.112 0.000 0.790 177 A CB -0.427 18.682 19.000 0.182 0.000 1.046 177 A HN 0.202 nan 8.150 nan 0.000 0.496 178 P HA 0.329 nan 4.420 nan 0.000 0.272 178 P C -0.851 176.691 177.300 0.403 0.000 1.230 178 P CA -0.173 63.046 63.100 0.198 0.000 0.788 178 P CB 0.773 32.557 31.700 0.140 0.000 0.949 179 V N 1.319 121.469 119.914 0.394 0.000 2.540 179 V HA 0.210 4.330 4.120 -0.001 0.000 0.302 179 V C -0.132 176.050 176.094 0.147 0.000 1.035 179 V CA -0.477 62.017 62.300 0.323 0.000 0.873 179 V CB 1.346 33.334 31.823 0.276 0.000 0.992 179 V HN 0.578 nan 8.190 nan 0.000 0.428 180 H N 4.992 123.852 119.070 -0.350 0.000 2.908 180 H HA 0.323 4.879 4.556 -0.001 0.000 0.269 180 H C 1.213 176.352 175.328 -0.315 0.000 1.303 180 H CA -0.510 55.002 56.048 -0.893 0.000 1.341 180 H CB 0.754 29.673 29.762 -1.405 0.000 1.519 180 H HN 0.803 nan 8.280 nan 0.000 0.505 181 I N 1.803 122.370 120.570 -0.005 0.000 3.428 181 I HA 0.125 4.295 4.170 -0.001 0.000 0.286 181 I C 0.132 176.377 176.117 0.213 0.000 1.287 181 I CA 0.177 61.561 61.300 0.140 0.000 1.396 181 I CB 0.260 38.400 38.000 0.234 0.000 1.062 181 I HN 0.402 nan 8.210 nan 0.000 0.471 182 W N 1.313 122.465 121.300 -0.246 0.000 3.173 182 W HA 0.482 5.141 4.660 -0.001 0.000 0.313 182 W C -2.045 174.266 176.519 -0.347 0.000 1.228 182 W CA -0.566 56.642 57.345 -0.227 0.000 1.185 182 W CB 1.725 31.157 29.460 -0.047 0.000 1.390 182 W HN -0.113 nan 8.180 nan 0.000 0.568 183 E N 2.716 122.248 120.200 -1.113 0.000 2.392 183 E HA 0.289 4.638 4.350 -0.001 0.000 0.279 183 E C -1.418 174.733 176.600 -0.749 0.000 0.964 183 E CA -0.693 55.313 56.400 -0.657 0.000 0.777 183 E CB 2.044 31.409 29.700 -0.558 0.000 1.249 183 E HN 0.333 nan 8.360 nan 0.000 0.449 184 K N 1.194 121.471 120.400 -0.206 0.000 2.489 184 K HA 0.155 4.474 4.320 -0.001 0.000 0.278 184 K C -0.356 176.151 176.600 -0.154 0.000 1.000 184 K CA 1.182 57.443 56.287 -0.044 0.000 1.012 184 K CB 0.035 32.564 32.500 0.047 0.000 0.903 184 K HN 0.587 nan 8.250 nan 0.000 0.485 185 S N 0.053 115.715 115.700 -0.064 0.000 3.382 185 S HA -0.219 4.251 4.470 -0.001 0.000 0.293 185 S C -0.079 174.389 174.600 -0.220 0.000 1.262 185 S CA 0.791 58.944 58.200 -0.079 0.000 0.969 185 S CB -1.610 61.558 63.200 -0.053 0.000 1.136 185 S HN 0.908 nan 8.310 nan 0.000 0.635 186 A N 0.430 122.928 122.820 -0.537 0.000 2.445 186 A HA 0.538 4.858 4.320 -0.001 0.000 0.242 186 A C 1.366 178.746 177.584 -0.340 0.000 1.075 186 A CA 0.256 51.905 52.037 -0.646 0.000 0.777 186 A CB 0.394 18.614 19.000 -1.300 0.000 1.013 186 A HN 0.470 nan 8.150 nan 0.000 0.493 187 V N 1.914 121.716 119.914 -0.185 0.000 2.407 187 V HA 0.049 4.169 4.120 -0.001 0.000 0.245 187 V C 0.849 176.969 176.094 0.044 0.000 1.041 187 V CA 1.960 64.234 62.300 -0.043 0.000 1.040 187 V CB -0.239 31.558 31.823 -0.045 0.000 0.671 187 V HN 0.839 nan 8.190 nan 0.000 0.455 188 V N -1.340 118.588 119.914 0.024 0.000 3.023 188 V HA 0.801 4.920 4.120 -0.001 0.000 0.294 188 V C -1.750 174.417 176.094 0.122 0.000 1.324 188 V CA 0.041 62.417 62.300 0.126 0.000 0.979 188 V CB 1.885 33.732 31.823 0.040 0.000 1.093 188 V HN 0.328 nan 8.190 nan 0.000 0.434 189 A N 4.110 127.086 122.820 0.262 0.000 2.414 189 A HA 1.048 5.367 4.320 -0.001 0.000 0.306 189 A C -0.458 177.226 177.584 0.167 0.000 1.054 189 A CA 0.084 52.265 52.037 0.240 0.000 0.724 189 A CB 2.115 21.410 19.000 0.491 0.000 1.267 189 A HN 2.122 nan 8.150 nan 0.000 0.418 190 S N 0.236 116.009 115.700 0.122 0.000 2.570 190 S HA 0.912 5.381 4.470 -0.001 0.000 0.270 190 S C -0.885 173.784 174.600 0.115 0.000 1.149 190 S CA -0.621 57.599 58.200 0.034 0.000 0.837 190 S CB 1.385 64.540 63.200 -0.076 0.000 1.124 190 S HN 1.909 nan 8.310 nan 0.000 0.465 191 F N -0.716 119.263 119.950 0.047 0.000 2.631 191 F HA 0.864 5.391 4.527 -0.001 0.000 0.308 191 F C -1.542 174.174 175.800 -0.141 0.000 1.097 191 F CA -0.800 57.130 58.000 -0.117 0.000 0.952 191 F CB 1.506 40.545 39.000 0.065 0.000 1.307 191 F HN 0.739 nan 8.300 nan 0.000 0.450 192 D N 1.344 121.709 120.400 -0.058 0.000 2.947 192 D HA 0.671 5.310 4.640 -0.001 0.000 0.224 192 D C -1.830 174.348 176.300 -0.203 0.000 1.230 192 D CA -0.267 53.654 54.000 -0.132 0.000 0.871 192 D CB 2.536 43.233 40.800 -0.171 0.000 1.671 192 D HN 1.140 nan 8.370 nan 0.000 0.507 193 A N 2.022 124.722 122.820 -0.200 0.000 2.515 193 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 193 A C -1.008 176.507 177.584 -0.115 0.000 1.059 193 A CA -0.481 51.459 52.037 -0.162 0.000 0.698 193 A CB 2.103 20.844 19.000 -0.431 0.000 1.289 193 A HN 0.387 nan 8.150 nan 0.000 0.404 194 T N 1.340 115.968 114.554 0.124 0.000 2.933 194 T HA 0.739 5.088 4.350 -0.001 0.000 0.305 194 T C -1.164 173.822 174.700 0.478 0.000 1.092 194 T CA -0.211 62.010 62.100 0.203 0.000 1.008 194 T CB 1.051 70.032 68.868 0.189 0.000 1.102 194 T HN 1.275 nan 8.240 nan 0.000 0.469 195 F N -0.754 119.358 119.950 0.271 0.000 2.654 195 F HA 0.786 5.313 4.527 -0.001 0.000 0.308 195 F C -0.470 175.521 175.800 0.319 0.000 1.108 195 F CA -1.116 57.089 58.000 0.342 0.000 0.957 195 F CB 1.026 40.193 39.000 0.278 0.000 1.309 195 F HN 0.561 nan 8.300 nan 0.000 0.446 196 T N 0.691 115.518 114.554 0.455 0.000 2.855 196 T HA 0.833 5.183 4.350 -0.001 0.000 0.281 196 T C -0.995 173.985 174.700 0.466 0.000 1.007 196 T CA -0.551 61.711 62.100 0.271 0.000 1.009 196 T CB 1.710 70.669 68.868 0.153 0.000 0.983 196 T HN 0.967 nan 8.240 nan 0.000 0.455 197 F N 0.835 120.916 119.950 0.217 0.000 2.629 197 F HA 0.877 5.403 4.527 -0.001 0.000 0.316 197 F C -1.810 174.121 175.800 0.219 0.000 1.081 197 F CA -2.105 56.052 58.000 0.261 0.000 0.954 197 F CB 1.452 40.660 39.000 0.348 0.000 1.337 197 F HN 0.618 nan 8.300 nan 0.000 0.474 198 L N 3.186 124.597 121.223 0.314 0.000 2.457 198 L HA 0.613 4.953 4.340 -0.001 0.000 0.266 198 L C -1.661 175.380 176.870 0.285 0.000 0.979 198 L CA -0.606 54.359 54.840 0.208 0.000 0.857 198 L CB 1.223 43.364 42.059 0.137 0.000 1.213 198 L HN 0.684 nan 8.230 nan 0.000 0.418 199 I N 5.171 125.944 120.570 0.338 0.000 2.330 199 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 199 I C -0.175 176.048 176.117 0.176 0.000 1.001 199 I CA -0.525 60.948 61.300 0.288 0.000 1.193 199 I CB 1.087 39.316 38.000 0.382 0.000 1.345 199 I HN 0.541 nan 8.210 nan 0.000 0.461 200 K N 4.054 124.531 120.400 0.128 0.000 2.340 200 K HA 0.795 5.114 4.320 -0.001 0.000 0.244 200 K C -0.836 175.810 176.600 0.076 0.000 0.973 200 K CA -0.858 55.480 56.287 0.085 0.000 0.828 200 K CB 2.501 35.043 32.500 0.070 0.000 1.226 200 K HN 0.503 nan 8.250 nan 0.000 0.437 201 S N 0.492 116.227 115.700 0.058 0.000 2.580 201 S HA 0.273 4.742 4.470 -0.001 0.000 0.281 201 S C -2.474 172.153 174.600 0.045 0.000 1.129 201 S CA -0.867 57.367 58.200 0.057 0.000 0.862 201 S CB 1.189 64.434 63.200 0.076 0.000 1.090 201 S HN 0.580 nan 8.310 nan 0.000 0.451 202 P HA 0.287 nan 4.420 nan 0.000 0.252 202 P C -0.477 176.848 177.300 0.042 0.000 1.218 202 P CA 0.102 63.221 63.100 0.031 0.000 0.807 202 P CB -0.147 31.565 31.700 0.020 0.000 1.072 203 D N 0.329 120.768 120.400 0.064 0.000 2.382 203 D HA 0.245 4.884 4.640 -0.001 0.000 0.245 203 D C 1.796 178.166 176.300 0.117 0.000 1.120 203 D CA 0.164 54.228 54.000 0.106 0.000 0.890 203 D CB 0.752 41.657 40.800 0.175 0.000 1.201 203 D HN -0.062 nan 8.370 nan 0.000 0.433 204 R N 1.472 122.053 120.500 0.135 0.000 2.115 204 R HA -0.044 4.295 4.340 -0.001 0.000 0.230 204 R C 0.169 176.537 176.300 0.112 0.000 1.111 204 R CA 1.153 57.316 56.100 0.105 0.000 0.976 204 R CB -0.516 29.845 30.300 0.102 0.000 0.870 204 R HN 0.466 nan 8.270 nan 0.000 0.445 205 D N 0.368 120.888 120.400 0.200 0.000 2.404 205 D HA 0.266 4.906 4.640 -0.001 0.000 0.267 205 D C -2.798 173.659 176.300 0.261 0.000 1.194 205 D CA -1.979 52.115 54.000 0.156 0.000 0.910 205 D CB 1.783 42.617 40.800 0.057 0.000 1.090 205 D HN 0.261 nan 8.370 nan 0.000 0.511 206 P HA 0.405 nan 4.420 nan 0.000 0.272 206 P C -0.897 176.536 177.300 0.221 0.000 1.223 206 P CA -0.335 62.882 63.100 0.196 0.000 0.784 206 P CB 1.576 33.350 31.700 0.123 0.000 0.923 207 A N 1.447 124.376 122.820 0.181 0.000 2.587 207 A HA 0.474 4.793 4.320 -0.001 0.000 0.293 207 A C -0.022 177.615 177.584 0.088 0.000 1.087 207 A CA -0.457 51.661 52.037 0.134 0.000 0.692 207 A CB 1.131 20.119 19.000 -0.019 0.000 1.291 207 A HN 0.495 nan 8.150 nan 0.000 0.407 208 D N -0.417 120.024 120.400 0.067 0.000 2.473 208 D HA 0.400 5.040 4.640 -0.001 0.000 0.230 208 D C 0.692 177.051 176.300 0.099 0.000 1.097 208 D CA 1.421 55.467 54.000 0.075 0.000 0.861 208 D CB 1.480 42.291 40.800 0.017 0.000 1.114 208 D HN 1.197 nan 8.370 nan 0.000 0.500 209 G N 0.596 109.446 108.800 0.084 0.000 2.368 209 G HA2 0.224 4.183 3.960 -0.001 0.000 0.302 209 G HA3 0.224 4.183 3.960 -0.001 0.000 0.302 209 G C -1.840 173.063 174.900 0.005 0.000 1.329 209 G CA -0.874 44.275 45.100 0.082 0.000 0.935 209 G HN 0.017 nan 8.290 nan 0.000 0.590 210 I N 0.556 121.098 120.570 -0.047 0.000 2.769 210 I HA 0.718 4.887 4.170 -0.001 0.000 0.298 210 I C 0.196 176.231 176.117 -0.137 0.000 1.128 210 I CA -0.720 60.508 61.300 -0.119 0.000 1.031 210 I CB 2.822 40.734 38.000 -0.146 0.000 1.235 210 I HN 0.958 nan 8.210 nan 0.000 0.423 211 T N 1.616 116.076 114.554 -0.157 0.000 2.896 211 T HA 0.626 4.975 4.350 -0.001 0.000 0.297 211 T C -1.256 173.414 174.700 -0.050 0.000 1.108 211 T CA -0.628 61.427 62.100 -0.074 0.000 1.004 211 T CB 2.110 70.928 68.868 -0.082 0.000 1.159 211 T HN 0.326 nan 8.240 nan 0.000 0.499 212 F N 4.098 124.024 119.950 -0.040 0.000 2.458 212 F HA 0.788 5.314 4.527 -0.001 0.000 0.336 212 F C -1.536 174.355 175.800 0.151 0.000 1.114 212 F CA -1.946 56.033 58.000 -0.036 0.000 0.987 212 F CB 1.132 40.194 39.000 0.104 0.000 1.130 212 F HN 0.768 nan 8.300 nan 0.000 0.458 213 F N 4.841 124.196 119.950 -0.992 0.000 2.643 213 F HA 0.837 5.363 4.527 -0.001 0.000 0.314 213 F C -2.005 173.299 175.800 -0.826 0.000 1.096 213 F CA -2.059 55.482 58.000 -0.766 0.000 0.953 213 F CB 1.180 39.921 39.000 -0.431 0.000 1.345 213 F HN 0.314 nan 8.300 nan 0.000 0.468 214 I N 1.816 122.099 120.570 -0.478 0.000 2.533 214 I HA 0.810 4.980 4.170 -0.001 0.000 0.290 214 I C -0.525 175.516 176.117 -0.127 0.000 1.056 214 I CA -0.883 60.160 61.300 -0.428 0.000 1.057 214 I CB 1.664 39.434 38.000 -0.384 0.000 1.240 214 I HN 1.074 nan 8.210 nan 0.000 0.423 215 A N 4.995 127.757 122.820 -0.096 0.000 2.567 215 A HA 0.570 4.890 4.320 -0.001 0.000 0.289 215 A C -1.042 176.550 177.584 0.013 0.000 1.177 215 A CA -0.894 51.153 52.037 0.017 0.000 0.694 215 A CB 1.197 20.266 19.000 0.115 0.000 1.292 215 A HN 0.757 nan 8.150 nan 0.000 0.425 216 N N 0.287 119.009 118.700 0.036 0.000 2.345 216 N HA -0.053 4.686 4.740 -0.001 0.000 0.243 216 N C 1.085 176.611 175.510 0.027 0.000 1.246 216 N CA 0.886 53.962 53.050 0.044 0.000 0.863 216 N CB 0.282 38.792 38.487 0.039 0.000 1.096 216 N HN 0.884 nan 8.380 nan 0.000 0.446 217 T N -2.873 111.700 114.554 0.033 0.000 2.929 217 T HA -0.202 4.147 4.350 -0.001 0.000 0.271 217 T C 0.813 175.494 174.700 -0.032 0.000 1.085 217 T CA 1.406 63.506 62.100 -0.000 0.000 1.125 217 T CB -0.342 68.525 68.868 -0.003 0.000 0.874 217 T HN 0.764 nan 8.240 nan 0.000 0.494 218 D N 0.549 120.936 120.400 -0.021 0.000 2.388 218 D HA 0.053 4.693 4.640 -0.001 0.000 0.221 218 D C 0.565 176.856 176.300 -0.015 0.000 1.133 218 D CA -0.280 53.703 54.000 -0.029 0.000 0.831 218 D CB -0.278 40.504 40.800 -0.029 0.000 0.962 218 D HN 0.296 nan 8.370 nan 0.000 0.502 219 T N 0.912 115.466 114.554 0.000 0.000 2.939 219 T HA 0.193 4.542 4.350 -0.001 0.000 0.319 219 T C 0.105 174.805 174.700 0.001 0.000 1.082 219 T CA 0.308 62.414 62.100 0.011 0.000 1.133 219 T CB 0.571 69.478 68.868 0.064 0.000 1.019 219 T HN 0.407 nan 8.240 nan 0.000 0.548 220 S N 3.442 119.127 115.700 -0.025 0.000 2.596 220 S HA 0.533 5.003 4.470 -0.001 0.000 0.270 220 S C -0.564 173.987 174.600 -0.081 0.000 1.155 220 S CA -1.149 57.027 58.200 -0.040 0.000 0.827 220 S CB 0.672 63.851 63.200 -0.035 0.000 1.130 220 S HN 0.718 nan 8.310 nan 0.000 0.467 221 I N 2.288 122.805 120.570 -0.089 0.000 2.671 221 I HA 0.186 4.355 4.170 -0.001 0.000 0.285 221 I C -2.155 173.905 176.117 -0.096 0.000 1.148 221 I CA -1.189 60.039 61.300 -0.120 0.000 1.386 221 I CB -0.270 37.668 38.000 -0.103 0.000 1.406 221 I HN 0.451 nan 8.210 nan 0.000 0.540 222 P HA 0.006 nan 4.420 nan 0.000 0.272 222 P C -0.190 177.078 177.300 -0.053 0.000 1.223 222 P CA -0.304 62.755 63.100 -0.069 0.000 0.784 222 P CB 0.624 32.283 31.700 -0.067 0.000 0.923 223 S N 2.264 117.944 115.700 -0.035 0.000 2.596 223 S HA 0.265 4.734 4.470 -0.001 0.000 0.298 223 S C 1.161 175.746 174.600 -0.025 0.000 1.255 223 S CA 0.700 58.883 58.200 -0.028 0.000 1.083 223 S CB -1.510 61.678 63.200 -0.020 0.000 0.837 223 S HN 0.899 nan 8.310 nan 0.000 0.499 224 G N 3.788 112.571 108.800 -0.029 0.000 2.338 224 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.296 224 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.296 224 G C 0.448 175.333 174.900 -0.025 0.000 1.040 224 G CA 0.488 45.573 45.100 -0.025 0.000 1.004 224 G HN 1.571 nan 8.290 nan 0.000 0.509 225 S N -1.062 114.613 115.700 -0.042 0.000 2.582 225 S HA 0.561 5.030 4.470 -0.001 0.000 0.234 225 S C 1.350 175.913 174.600 -0.060 0.000 0.961 225 S CA 0.487 58.657 58.200 -0.050 0.000 0.953 225 S CB 0.895 64.040 63.200 -0.092 0.000 0.800 225 S HN 1.417 nan 8.310 nan 0.000 0.471 226 G N 0.486 109.257 108.800 -0.050 0.000 2.621 226 G HA2 0.516 4.476 3.960 -0.001 0.000 0.271 226 G HA3 0.516 4.476 3.960 -0.001 0.000 0.271 226 G C 0.886 175.762 174.900 -0.040 0.000 1.236 226 G CA -0.080 44.989 45.100 -0.051 0.000 0.958 226 G HN 1.090 nan 8.290 nan 0.000 0.512 227 G N 0.482 109.257 108.800 -0.042 0.000 2.622 227 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.307 227 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.307 227 G C 1.516 176.401 174.900 -0.026 0.000 1.226 227 G CA 1.613 46.689 45.100 -0.040 0.000 0.997 227 G HN 1.371 nan 8.290 nan 0.000 0.551 228 R N 0.788 121.278 120.500 -0.016 0.000 2.303 228 R HA 0.121 4.461 4.340 -0.001 0.000 0.225 228 R C 2.041 178.362 176.300 0.035 0.000 1.114 228 R CA 1.726 57.840 56.100 0.022 0.000 1.007 228 R CB -0.387 29.934 30.300 0.036 0.000 0.861 228 R HN 0.483 nan 8.270 nan 0.000 0.471 229 L N 1.515 122.751 121.223 0.021 0.000 2.653 229 L HA 0.214 4.553 4.340 -0.001 0.000 0.231 229 L C 0.406 177.273 176.870 -0.004 0.000 1.153 229 L CA -0.207 54.665 54.840 0.052 0.000 0.933 229 L CB -0.144 41.949 42.059 0.058 0.000 1.175 229 L HN 0.195 nan 8.230 nan 0.000 0.473 230 L N 0.883 122.082 121.223 -0.041 0.000 4.044 230 L HA -0.321 4.019 4.340 -0.001 0.000 0.452 230 L C 1.293 178.035 176.870 -0.213 0.000 1.107 230 L CA 0.586 55.360 54.840 -0.109 0.000 0.957 230 L CB -2.304 39.694 42.059 -0.102 0.000 1.850 230 L HN 0.624 nan 8.230 nan 0.000 1.040 231 G N -1.076 107.608 108.800 -0.193 0.000 2.203 231 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.263 231 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.263 231 G C 0.698 175.348 174.900 -0.417 0.000 1.012 231 G CA 0.680 45.627 45.100 -0.254 0.000 0.749 231 G HN 0.501 nan 8.290 nan 0.000 0.512 232 L N -2.598 118.319 121.223 -0.508 0.000 2.577 232 L HA 0.464 4.804 4.340 -0.001 0.000 0.225 232 L C 0.668 176.998 176.870 -0.900 0.000 1.053 232 L CA 0.128 54.445 54.840 -0.870 0.000 0.866 232 L CB 0.200 41.540 42.059 -1.199 0.000 1.132 232 L HN 0.127 nan 8.230 nan 0.000 0.486 233 F N 0.042 119.904 119.950 -0.147 0.000 2.538 233 F HA 0.403 4.929 4.527 -0.001 0.000 0.325 233 F C -1.581 174.171 175.800 -0.080 0.000 1.066 233 F CA -2.274 55.666 58.000 -0.099 0.000 0.946 233 F CB 0.560 39.512 39.000 -0.081 0.000 1.199 233 F HN -0.308 nan 8.300 nan 0.000 0.473 234 P HA -0.040 nan 4.420 nan 0.000 0.220 234 P C -0.486 176.844 177.300 0.050 0.000 1.152 234 P CA 1.288 64.421 63.100 0.056 0.000 0.812 234 P CB 0.350 32.075 31.700 0.042 0.000 0.792 235 D N -1.162 119.278 120.400 0.065 0.000 2.904 235 D HA 0.487 5.126 4.640 -0.001 0.000 0.290 235 D C -0.344 175.958 176.300 0.004 0.000 1.180 235 D CA -0.884 53.129 54.000 0.022 0.000 1.065 235 D CB -0.149 40.650 40.800 -0.001 0.000 1.386 235 D HN -0.123 nan 8.370 nan 0.000 0.599 236 A N -0.557 122.243 122.820 -0.033 0.000 2.637 236 A HA 0.299 4.618 4.320 -0.001 0.000 0.293 236 A C -0.137 177.384 177.584 -0.105 0.000 1.216 236 A CA -0.590 51.407 52.037 -0.066 0.000 0.956 236 A CB -0.837 18.142 19.000 -0.035 0.000 1.174 236 A HN 0.370 nan 8.150 nan 0.000 0.525 237 N N 0.000 118.628 118.700 -0.120 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 237 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667