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 3mcj_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FRPK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.640 176.600 0.067 0.000 0.988 4 K CA 0.000 56.318 56.287 0.051 0.000 0.838 4 K CB 0.000 32.531 32.500 0.052 0.000 1.064 5 K N 1.816 122.252 120.400 0.060 0.000 2.322 5 K HA 0.365 4.684 4.320 -0.000 0.000 0.283 5 K C -0.615 176.036 176.600 0.085 0.000 1.042 5 K CA -0.122 56.207 56.287 0.070 0.000 0.958 5 K CB 0.942 33.475 32.500 0.055 0.000 0.984 5 K HN 0.635 nan 8.250 nan 0.000 0.473 6 A N 4.364 127.254 122.820 0.116 0.000 2.310 6 A HA 0.371 4.691 4.320 -0.000 0.000 0.300 6 A C -0.807 176.872 177.584 0.159 0.000 1.269 6 A CA -0.624 51.491 52.037 0.130 0.000 0.909 6 A CB 0.488 19.583 19.000 0.159 0.000 1.144 6 A HN 0.455 nan 8.150 nan 0.000 0.540 7 V N 4.796 124.780 119.914 0.117 0.000 2.487 7 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 7 V C -0.255 175.903 176.094 0.106 0.000 1.028 7 V CA -0.264 62.113 62.300 0.127 0.000 0.860 7 V CB 1.543 33.417 31.823 0.084 0.000 0.991 7 V HN 0.758 nan 8.190 nan 0.000 0.427 8 I N 3.678 124.336 120.570 0.147 0.000 2.378 8 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 8 I C 0.811 176.986 176.117 0.098 0.000 0.992 8 I CA -0.369 60.984 61.300 0.089 0.000 1.154 8 I CB 1.876 39.906 38.000 0.050 0.000 1.315 8 I HN 0.721 nan 8.210 nan 0.000 0.448 9 G N 5.238 114.072 108.800 0.056 0.000 2.377 9 G HA2 0.552 4.512 3.960 -0.000 0.000 0.299 9 G HA3 0.552 4.512 3.960 -0.000 0.000 0.299 9 G C -0.773 174.163 174.900 0.059 0.000 1.150 9 G CA -0.264 44.869 45.100 0.056 0.000 0.847 9 G HN 0.361 nan 8.290 nan 0.000 0.501 10 V N 2.466 122.434 119.914 0.090 0.000 2.447 10 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 10 V C -0.402 175.703 176.094 0.018 0.000 1.021 10 V CA -0.632 61.732 62.300 0.106 0.000 0.850 10 V CB 1.583 33.551 31.823 0.241 0.000 1.005 10 V HN 0.543 nan 8.190 nan 0.000 0.426 11 V N 3.724 123.617 119.914 -0.035 0.000 2.357 11 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 11 V C 0.366 176.399 176.094 -0.102 0.000 1.018 11 V CA -0.270 61.963 62.300 -0.112 0.000 0.841 11 V CB 1.869 33.640 31.823 -0.086 0.000 0.991 11 V HN 0.852 nan 8.190 nan 0.000 0.437 12 T N 6.830 121.284 114.554 -0.167 0.000 2.733 12 T HA 0.579 4.929 4.350 -0.000 0.000 0.294 12 T C -0.067 174.571 174.700 -0.102 0.000 0.956 12 T CA 0.045 62.085 62.100 -0.100 0.000 0.987 12 T CB 0.356 69.180 68.868 -0.073 0.000 0.920 12 T HN 0.399 nan 8.240 nan 0.000 0.470 13 I N 3.088 123.618 120.570 -0.067 0.000 2.307 13 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 13 I C 0.535 176.623 176.117 -0.048 0.000 1.021 13 I CA -0.403 60.861 61.300 -0.059 0.000 1.224 13 I CB 1.301 39.272 38.000 -0.048 0.000 1.376 13 I HN 0.472 nan 8.210 nan 0.000 0.470 14 S N 3.701 119.371 115.700 -0.049 0.000 2.525 14 S HA 0.270 4.740 4.470 -0.000 0.000 0.290 14 S C 0.299 174.880 174.600 -0.032 0.000 1.152 14 S CA -0.763 57.411 58.200 -0.043 0.000 1.072 14 S CB 0.924 64.096 63.200 -0.048 0.000 1.027 14 S HN 0.684 nan 8.310 nan 0.000 0.500 15 D N 2.977 123.361 120.400 -0.026 0.000 2.388 15 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 15 D C 0.714 177.008 176.300 -0.011 0.000 1.133 15 D CA -0.122 53.868 54.000 -0.017 0.000 0.831 15 D CB -0.035 40.758 40.800 -0.012 0.000 0.962 15 D HN 0.489 nan 8.370 nan 0.000 0.502 16 R N -0.143 120.347 120.500 -0.016 0.000 2.596 16 R HA 0.423 4.763 4.340 -0.000 0.000 0.369 16 R C 1.385 177.683 176.300 -0.003 0.000 1.042 16 R CA 0.188 56.284 56.100 -0.006 0.000 1.120 16 R CB 0.789 31.079 30.300 -0.017 0.000 1.353 16 R HN 0.138 nan 8.270 nan 0.000 0.564 17 A N 0.577 123.392 122.820 -0.008 0.000 1.978 17 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 17 A C 1.936 179.522 177.584 0.004 0.000 1.170 17 A CA 1.813 53.847 52.037 -0.006 0.000 0.636 17 A CB -0.064 18.929 19.000 -0.012 0.000 0.810 17 A HN 0.182 nan 8.150 nan 0.000 0.448 18 S N -0.757 114.947 115.700 0.007 0.000 2.387 18 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 18 S C 1.835 176.448 174.600 0.021 0.000 1.041 18 S CA 0.954 59.161 58.200 0.012 0.000 0.959 18 S CB -0.116 63.089 63.200 0.009 0.000 0.843 18 S HN 0.619 nan 8.310 nan 0.000 0.488 19 K N 0.870 121.286 120.400 0.027 0.000 2.283 19 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 19 K C 0.702 177.340 176.600 0.063 0.000 1.048 19 K CA 0.587 56.900 56.287 0.044 0.000 0.948 19 K CB -0.182 32.349 32.500 0.051 0.000 0.742 19 K HN 0.424 nan 8.250 nan 0.000 0.458 20 G N 1.605 110.438 108.800 0.055 0.000 3.355 20 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 20 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 20 G C -0.721 174.233 174.900 0.090 0.000 1.097 20 G CA -0.992 44.152 45.100 0.073 0.000 0.881 20 G HN 0.109 nan 8.290 nan 0.000 0.550 21 I N 2.831 123.427 120.570 0.043 0.000 2.342 21 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 21 I C 1.238 177.372 176.117 0.029 0.000 1.010 21 I CA -0.830 60.452 61.300 -0.031 0.000 1.308 21 I CB 0.952 38.923 38.000 -0.047 0.000 1.400 21 I HN 0.702 nan 8.210 nan 0.000 0.488 22 Y N 3.945 124.258 120.300 0.021 0.000 2.445 22 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 22 Y C 0.213 176.127 175.900 0.024 0.000 1.129 22 Y CA -0.576 57.536 58.100 0.020 0.000 1.251 22 Y CB 0.040 38.509 38.460 0.016 0.000 1.176 22 Y HN 0.613 nan 8.280 nan 0.000 0.522 23 E N -0.592 119.485 120.200 -0.206 0.000 2.417 23 E HA 0.247 4.596 4.350 -0.000 0.000 0.280 23 E C -1.938 174.587 176.600 -0.124 0.000 1.112 23 E CA -0.865 55.477 56.400 -0.097 0.000 0.863 23 E CB 0.932 30.606 29.700 -0.044 0.000 1.346 23 E HN -0.032 nan 8.360 nan 0.000 0.443 24 D N 1.314 121.693 120.400 -0.036 0.000 2.517 24 D HA 0.241 4.881 4.640 -0.000 0.000 0.263 24 D C 0.610 176.918 176.300 0.015 0.000 1.233 24 D CA -0.529 53.470 54.000 -0.001 0.000 0.849 24 D CB 0.360 41.214 40.800 0.089 0.000 1.261 24 D HN 0.618 nan 8.370 nan 0.000 0.516 25 I N -1.191 119.377 120.570 -0.005 0.000 2.676 25 I HA -0.050 4.120 4.170 -0.000 0.000 0.259 25 I C 1.444 177.575 176.117 0.024 0.000 1.194 25 I CA 0.370 61.678 61.300 0.012 0.000 1.473 25 I CB -0.093 37.914 38.000 0.011 0.000 1.096 25 I HN -0.012 nan 8.210 nan 0.000 0.443 26 S N 1.992 117.705 115.700 0.023 0.000 2.345 26 S HA -0.018 4.452 4.470 -0.000 0.000 0.220 26 S C 2.140 176.777 174.600 0.061 0.000 1.031 26 S CA 1.400 59.618 58.200 0.031 0.000 0.996 26 S CB -0.898 62.313 63.200 0.018 0.000 0.882 26 S HN 0.693 nan 8.310 nan 0.000 0.445 27 G N 1.729 110.591 108.800 0.103 0.000 2.442 27 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 27 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 27 G C 1.308 176.261 174.900 0.088 0.000 1.141 27 G CA 1.103 46.310 45.100 0.178 0.000 0.763 27 G HN 0.470 nan 8.290 nan 0.000 0.554 28 K N 0.577 121.004 120.400 0.044 0.000 2.026 28 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 28 K C 2.821 179.447 176.600 0.044 0.000 1.048 28 K CA 1.326 57.622 56.287 0.015 0.000 0.929 28 K CB -0.359 32.147 32.500 0.010 0.000 0.713 28 K HN 0.197 nan 8.250 nan 0.000 0.439 29 A N 1.396 124.248 122.820 0.054 0.000 1.908 29 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 29 A C 2.104 179.751 177.584 0.105 0.000 1.181 29 A CA 1.671 53.752 52.037 0.073 0.000 0.627 29 A CB -0.596 18.438 19.000 0.057 0.000 0.818 29 A HN 0.376 nan 8.150 nan 0.000 0.445 30 I N -0.563 120.057 120.570 0.084 0.000 2.202 30 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 30 I C 2.330 178.529 176.117 0.136 0.000 1.091 30 I CA 1.294 62.650 61.300 0.092 0.000 1.368 30 I CB -0.331 37.711 38.000 0.069 0.000 1.058 30 I HN 0.291 nan 8.210 nan 0.000 0.410 31 I N 0.696 121.331 120.570 0.108 0.000 2.226 31 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 31 I C 2.069 178.260 176.117 0.122 0.000 1.100 31 I CA 1.336 62.701 61.300 0.109 0.000 1.374 31 I CB -0.468 37.552 38.000 0.033 0.000 1.057 31 I HN 0.252 nan 8.210 nan 0.000 0.413 32 D N 0.100 120.560 120.400 0.100 0.000 2.117 32 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 32 D C 1.932 178.297 176.300 0.108 0.000 0.987 32 D CA 1.402 55.453 54.000 0.085 0.000 0.829 32 D CB -0.434 40.406 40.800 0.067 0.000 0.961 32 D HN 0.355 nan 8.370 nan 0.000 0.460 33 Y N 1.380 121.699 120.300 0.032 0.000 2.128 33 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 33 Y C 2.316 178.230 175.900 0.024 0.000 1.154 33 Y CA 1.369 59.483 58.100 0.023 0.000 1.149 33 Y CB -0.270 38.199 38.460 0.014 0.000 0.976 33 Y HN -0.092 nan 8.280 nan 0.000 0.505 34 L N 0.066 121.447 121.223 0.262 0.000 2.012 34 L HA -0.286 4.053 4.340 -0.000 0.000 0.210 34 L C 2.514 179.484 176.870 0.166 0.000 1.073 34 L CA 1.763 56.688 54.840 0.141 0.000 0.748 34 L CB -0.636 41.483 42.059 0.100 0.000 0.891 34 L HN 0.150 nan 8.230 nan 0.000 0.431 35 K N -0.251 120.290 120.400 0.235 0.000 2.097 35 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 35 K C 1.750 178.400 176.600 0.084 0.000 1.049 35 K CA 1.777 58.192 56.287 0.214 0.000 0.933 35 K CB -0.194 32.382 32.500 0.127 0.000 0.717 35 K HN 0.263 nan 8.250 nan 0.000 0.442 36 D N 0.268 120.663 120.400 -0.008 0.000 2.149 36 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 36 D C 1.712 177.940 176.300 -0.121 0.000 0.972 36 D CA 1.165 55.115 54.000 -0.084 0.000 0.835 36 D CB 0.337 41.045 40.800 -0.154 0.000 0.966 36 D HN 0.083 nan 8.370 nan 0.000 0.476 37 V N -1.451 118.356 119.914 -0.178 0.000 3.263 37 V HA 0.317 4.437 4.120 -0.000 0.000 0.248 37 V C 1.093 177.154 176.094 -0.056 0.000 1.145 37 V CA -0.193 62.012 62.300 -0.157 0.000 1.107 37 V CB -0.285 31.373 31.823 -0.276 0.000 0.797 37 V HN 0.000 nan 8.190 nan 0.000 0.467 38 I N 2.142 122.702 120.570 -0.017 0.000 2.496 38 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 38 I C 1.251 177.431 176.117 0.105 0.000 1.080 38 I CA 0.107 61.412 61.300 0.008 0.000 1.404 38 I CB 1.491 39.421 38.000 -0.116 0.000 1.403 38 I HN 0.355 nan 8.210 nan 0.000 0.539 39 I N 1.542 122.157 120.570 0.076 0.000 4.057 39 I HA 0.141 4.310 4.170 -0.000 0.000 0.334 39 I C 0.799 176.988 176.117 0.121 0.000 1.308 39 I CA -0.147 61.206 61.300 0.089 0.000 1.125 39 I CB 0.074 38.108 38.000 0.057 0.000 1.034 39 I HN 0.526 nan 8.210 nan 0.000 0.401 40 T N 0.482 115.124 114.554 0.147 0.000 2.934 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 40 T C -2.465 172.388 174.700 0.256 0.000 1.005 40 T CA -1.792 60.414 62.100 0.177 0.000 1.041 40 T CB 1.083 70.047 68.868 0.161 0.000 1.042 40 T HN 0.008 nan 8.240 nan 0.000 0.505 41 P HA 0.367 nan 4.420 nan 0.000 0.271 41 P C -1.023 176.429 177.300 0.253 0.000 1.216 41 P CA -0.256 62.931 63.100 0.145 0.000 0.771 41 P CB 0.012 31.758 31.700 0.077 0.000 0.864 42 F N -0.553 119.415 119.950 0.029 0.000 2.719 42 F HA 0.607 5.134 4.527 0.000 0.000 0.309 42 F C -1.213 174.602 175.800 0.025 0.000 1.138 42 F CA -1.049 56.968 58.000 0.028 0.000 0.943 42 F CB 1.237 40.254 39.000 0.027 0.000 1.304 42 F HN 0.062 nan 8.300 nan 0.000 0.445 43 E N 1.284 121.555 120.200 0.119 0.000 2.281 43 E HA 0.710 5.060 4.350 -0.000 0.000 0.262 43 E C -1.323 175.391 176.600 0.190 0.000 0.933 43 E CA -1.030 55.380 56.400 0.017 0.000 0.809 43 E CB 2.817 32.531 29.700 0.023 0.000 1.242 43 E HN 0.543 nan 8.360 nan 0.000 0.418 44 V N 1.565 121.552 119.914 0.122 0.000 2.540 44 V HA 0.228 4.348 4.120 -0.000 0.000 0.302 44 V C -0.386 175.787 176.094 0.132 0.000 1.035 44 V CA -0.764 61.640 62.300 0.173 0.000 0.873 44 V CB 1.903 33.837 31.823 0.186 0.000 0.992 44 V HN 0.439 nan 8.190 nan 0.000 0.428 45 E N 3.651 123.932 120.200 0.134 0.000 2.092 45 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 45 E C -1.422 175.274 176.600 0.160 0.000 0.919 45 E CA -0.374 56.094 56.400 0.115 0.000 0.760 45 E CB 1.883 31.627 29.700 0.072 0.000 1.106 45 E HN 0.621 nan 8.360 nan 0.000 0.408 46 Y N 3.868 124.184 120.300 0.026 0.000 2.341 46 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 46 Y C -0.592 175.315 175.900 0.011 0.000 1.014 46 Y CA -0.636 57.477 58.100 0.021 0.000 1.111 46 Y CB 0.838 39.311 38.460 0.023 0.000 1.194 46 Y HN 0.219 nan 8.280 nan 0.000 0.462 47 R N 5.068 125.240 120.500 -0.547 0.000 2.574 47 R HA 0.562 4.902 4.340 -0.000 0.000 0.288 47 R C -1.900 174.022 176.300 -0.631 0.000 1.004 47 R CA -1.046 54.776 56.100 -0.464 0.000 0.895 47 R CB 1.899 32.072 30.300 -0.211 0.000 1.191 47 R HN 0.539 nan 8.270 nan 0.000 0.444 48 V N 5.157 124.797 119.914 -0.458 0.000 2.376 48 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 48 V C 0.197 176.194 176.094 -0.162 0.000 1.015 48 V CA -0.679 61.436 62.300 -0.309 0.000 0.834 48 V CB 1.355 33.052 31.823 -0.209 0.000 1.001 48 V HN 0.656 nan 8.190 nan 0.000 0.428 49 I N 3.275 123.768 120.570 -0.129 0.000 2.892 49 I HA 0.791 4.961 4.170 -0.000 0.000 0.306 49 I C -2.671 173.408 176.117 -0.062 0.000 1.078 49 I CA -2.703 58.547 61.300 -0.083 0.000 1.032 49 I CB 2.756 40.710 38.000 -0.077 0.000 1.229 49 I HN 0.308 nan 8.210 nan 0.000 0.435 50 P HA 0.077 nan 4.420 nan 0.000 0.274 50 P C -0.967 176.313 177.300 -0.034 0.000 1.237 50 P CA -0.087 62.992 63.100 -0.034 0.000 0.793 50 P CB 0.490 32.175 31.700 -0.025 0.000 0.977 51 D N 0.090 120.473 120.400 -0.028 0.000 2.688 51 D HA 0.060 4.700 4.640 -0.000 0.000 0.228 51 D C -0.435 175.852 176.300 -0.022 0.000 1.116 51 D CA -0.015 53.969 54.000 -0.026 0.000 1.023 51 D CB -0.664 40.122 40.800 -0.023 0.000 1.100 51 D HN 0.288 nan 8.370 nan 0.000 0.487 52 E N 0.817 121.004 120.200 -0.023 0.000 2.113 52 E HA 0.195 4.545 4.350 -0.000 0.000 0.273 52 E C 0.971 177.558 176.600 -0.021 0.000 0.924 52 E CA -0.742 55.646 56.400 -0.020 0.000 0.764 52 E CB 2.215 31.904 29.700 -0.019 0.000 1.104 52 E HN 0.169 nan 8.360 nan 0.000 0.406 53 R N 2.962 123.451 120.500 -0.019 0.000 2.112 53 R HA -0.242 4.097 4.340 -0.000 0.000 0.242 53 R C 0.939 177.227 176.300 -0.020 0.000 1.137 53 R CA 2.219 58.307 56.100 -0.019 0.000 0.944 53 R CB 0.082 30.372 30.300 -0.016 0.000 0.857 53 R HN 0.532 nan 8.270 nan 0.000 0.435 54 D N 0.283 120.673 120.400 -0.018 0.000 2.144 54 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 54 D C 1.836 178.124 176.300 -0.020 0.000 0.984 54 D CA 0.935 54.924 54.000 -0.018 0.000 0.834 54 D CB -0.226 40.566 40.800 -0.015 0.000 0.955 54 D HN 0.207 nan 8.370 nan 0.000 0.465 55 L N 0.849 122.058 121.223 -0.022 0.000 2.093 55 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 55 L C 2.108 178.959 176.870 -0.031 0.000 1.085 55 L CA 1.186 56.010 54.840 -0.026 0.000 0.755 55 L CB -0.454 41.589 42.059 -0.027 0.000 0.904 55 L HN -0.026 nan 8.230 nan 0.000 0.435 56 I N -0.490 120.061 120.570 -0.032 0.000 2.163 56 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 56 I C 2.395 178.492 176.117 -0.034 0.000 1.085 56 I CA 1.607 62.885 61.300 -0.036 0.000 1.347 56 I CB -0.400 37.579 38.000 -0.035 0.000 1.044 56 I HN 0.346 nan 8.210 nan 0.000 0.408 57 E N 0.785 120.968 120.200 -0.029 0.000 2.051 57 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 57 E C 2.178 178.762 176.600 -0.026 0.000 0.991 57 E CA 1.291 57.675 56.400 -0.027 0.000 0.799 57 E CB -0.138 29.549 29.700 -0.023 0.000 0.748 57 E HN 0.360 nan 8.360 nan 0.000 0.449 58 K N 0.495 120.881 120.400 -0.024 0.000 2.063 58 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 58 K C 2.059 178.645 176.600 -0.024 0.000 1.048 58 K CA 1.745 58.019 56.287 -0.022 0.000 0.928 58 K CB -0.032 32.456 32.500 -0.020 0.000 0.713 58 K HN 0.025 nan 8.250 nan 0.000 0.442 59 T N 1.848 116.384 114.554 -0.030 0.000 2.737 59 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 59 T C 1.802 176.482 174.700 -0.032 0.000 1.038 59 T CA 1.287 63.366 62.100 -0.035 0.000 1.144 59 T CB -0.105 68.735 68.868 -0.047 0.000 0.866 59 T HN 0.163 nan 8.240 nan 0.000 0.434 60 L N 0.249 121.452 121.223 -0.034 0.000 2.046 60 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 60 L C 2.464 179.318 176.870 -0.027 0.000 1.077 60 L CA 1.201 56.022 54.840 -0.033 0.000 0.747 60 L CB -0.606 41.431 42.059 -0.037 0.000 0.896 60 L HN 0.262 nan 8.230 nan 0.000 0.432 61 I N -0.281 120.275 120.570 -0.024 0.000 2.226 61 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 61 I C 2.686 178.794 176.117 -0.015 0.000 1.100 61 I CA 1.294 62.582 61.300 -0.020 0.000 1.374 61 I CB -0.272 37.718 38.000 -0.018 0.000 1.057 61 I HN 0.352 nan 8.210 nan 0.000 0.413 62 E N 1.416 121.607 120.200 -0.015 0.000 2.051 62 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 62 E C 2.397 178.993 176.600 -0.007 0.000 0.991 62 E CA 1.319 57.712 56.400 -0.011 0.000 0.799 62 E CB -0.036 29.656 29.700 -0.012 0.000 0.748 62 E HN 0.445 nan 8.360 nan 0.000 0.449 63 L N 0.314 121.531 121.223 -0.010 0.000 2.046 63 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 63 L C 2.703 179.571 176.870 -0.002 0.000 1.077 63 L CA 1.266 56.104 54.840 -0.004 0.000 0.747 63 L CB -0.488 41.567 42.059 -0.007 0.000 0.896 63 L HN 0.228 nan 8.230 nan 0.000 0.432 64 A N -0.215 122.599 122.820 -0.010 0.000 1.872 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 64 A C 1.878 179.458 177.584 -0.006 0.000 1.187 64 A CA 1.753 53.784 52.037 -0.010 0.000 0.614 64 A CB -0.406 18.583 19.000 -0.019 0.000 0.826 64 A HN 0.331 nan 8.150 nan 0.000 0.442 65 D N -0.389 120.007 120.400 -0.007 0.000 2.120 65 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 65 D C 1.989 178.288 176.300 -0.001 0.000 0.972 65 D CA 1.232 55.229 54.000 -0.005 0.000 0.837 65 D CB -0.215 40.581 40.800 -0.007 0.000 0.989 65 D HN 0.412 nan 8.370 nan 0.000 0.469 66 E N 0.442 120.641 120.200 -0.000 0.000 2.075 66 E HA 0.013 4.362 4.350 -0.000 0.000 0.190 66 E C 1.706 178.310 176.600 0.007 0.000 0.969 66 E CA 0.613 57.014 56.400 0.003 0.000 0.815 66 E CB 0.009 29.710 29.700 0.001 0.000 0.776 66 E HN 0.135 nan 8.360 nan 0.000 0.457 67 K N 0.108 120.514 120.400 0.009 0.000 2.487 67 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 67 K C 0.910 177.523 176.600 0.020 0.000 1.027 67 K CA 0.587 56.883 56.287 0.016 0.000 1.054 67 K CB 0.202 32.713 32.500 0.020 0.000 0.824 67 K HN 0.279 nan 8.250 nan 0.000 0.510 68 G N 1.950 110.759 108.800 0.015 0.000 2.249 68 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 68 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 68 G C 0.359 175.273 174.900 0.022 0.000 1.036 68 G CA 0.256 45.367 45.100 0.017 0.000 0.824 68 G HN 0.308 nan 8.290 nan 0.000 0.504 69 C N 0.123 119.434 119.300 0.019 0.000 2.662 69 C HA 0.459 4.918 4.460 -0.000 0.000 0.420 69 C C 2.039 177.034 174.990 0.009 0.000 1.314 69 C CA 0.495 59.526 59.018 0.021 0.000 1.963 69 C CB 1.160 28.909 27.740 0.016 0.000 2.686 69 C HN 0.552 nan 8.230 nan 0.000 0.609 70 S N 0.607 116.313 115.700 0.010 0.000 2.503 70 S HA 0.191 4.661 4.470 -0.000 0.000 0.215 70 S C -0.037 174.549 174.600 -0.022 0.000 1.003 70 S CA 0.105 58.303 58.200 -0.003 0.000 0.910 70 S CB -0.030 63.174 63.200 0.006 0.000 0.790 70 S HN 0.645 nan 8.310 nan 0.000 0.514 71 L N 1.084 122.293 121.223 -0.022 0.000 2.455 71 L HA 0.615 4.955 4.340 -0.000 0.000 0.264 71 L C -1.928 174.924 176.870 -0.030 0.000 0.968 71 L CA -0.436 54.381 54.840 -0.039 0.000 0.827 71 L CB 1.552 43.581 42.059 -0.048 0.000 1.317 71 L HN -0.008 nan 8.230 nan 0.000 0.407 72 I N 5.716 126.260 120.570 -0.044 0.000 2.466 72 I HA 0.441 4.610 4.170 -0.000 0.000 0.289 72 I C -1.093 174.998 176.117 -0.044 0.000 1.026 72 I CA -0.556 60.724 61.300 -0.033 0.000 1.078 72 I CB 1.915 39.892 38.000 -0.037 0.000 1.249 72 I HN 0.444 nan 8.210 nan 0.000 0.429 73 L N 5.880 127.088 121.223 -0.025 0.000 2.325 73 L HA 0.557 4.896 4.340 -0.000 0.000 0.281 73 L C 0.170 177.028 176.870 -0.021 0.000 1.004 73 L CA -0.495 54.327 54.840 -0.029 0.000 0.823 73 L CB 1.968 44.014 42.059 -0.021 0.000 1.236 73 L HN 0.615 nan 8.230 nan 0.000 0.415 74 T N -1.125 113.410 114.554 -0.032 0.000 2.940 74 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 74 T C -0.305 174.380 174.700 -0.024 0.000 1.033 74 T CA -0.711 61.370 62.100 -0.031 0.000 1.033 74 T CB 2.265 71.109 68.868 -0.041 0.000 1.079 74 T HN 0.501 nan 8.240 nan 0.000 0.496 75 T N -0.082 114.458 114.554 -0.022 0.000 2.952 75 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 75 T C -0.109 174.577 174.700 -0.023 0.000 1.064 75 T CA 0.771 62.861 62.100 -0.017 0.000 1.008 75 T CB 0.501 69.367 68.868 -0.003 0.000 1.078 75 T HN 2.095 nan 8.240 nan 0.000 0.459 76 G N 1.708 110.496 108.800 -0.021 0.000 2.675 76 G HA2 0.410 4.370 3.960 -0.000 0.000 0.686 76 G HA3 0.410 4.370 3.960 -0.000 0.000 0.686 76 G C 0.653 175.539 174.900 -0.023 0.000 1.215 76 G CA 0.381 45.467 45.100 -0.023 0.000 0.777 76 G HN 2.204 nan 8.290 nan 0.000 0.638 77 G N -0.677 108.111 108.800 -0.020 0.000 2.221 77 G HA2 0.130 4.090 3.960 -0.000 0.000 0.265 77 G HA3 0.130 4.090 3.960 -0.000 0.000 0.265 77 G C 0.963 175.853 174.900 -0.017 0.000 1.041 77 G CA 1.632 46.721 45.100 -0.019 0.000 0.807 77 G HN 2.620 nan 8.290 nan 0.000 0.502 78 T N -2.789 111.757 114.554 -0.014 0.000 3.182 78 T HA 0.603 4.953 4.350 -0.000 0.000 0.277 78 T C 1.206 175.901 174.700 -0.008 0.000 1.013 78 T CA 0.813 62.906 62.100 -0.012 0.000 0.900 78 T CB 1.188 70.049 68.868 -0.011 0.000 1.098 78 T HN 1.220 nan 8.240 nan 0.000 0.543 79 G N 2.161 110.956 108.800 -0.007 0.000 2.568 79 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 79 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 79 G C -1.511 173.386 174.900 -0.005 0.000 1.347 79 G CA -1.496 43.601 45.100 -0.005 0.000 1.039 79 G HN 0.071 nan 8.290 nan 0.000 0.523 80 P HA 0.137 nan 4.420 nan 0.000 0.235 80 P C 0.864 178.162 177.300 -0.003 0.000 1.177 80 P CA 0.564 63.663 63.100 -0.003 0.000 0.785 80 P CB 0.140 31.839 31.700 -0.002 0.000 0.885 81 A N 2.791 125.609 122.820 -0.003 0.000 2.561 81 A HA 0.127 4.447 4.320 -0.000 0.000 0.234 81 A C -0.691 176.890 177.584 -0.004 0.000 1.055 81 A CA -0.653 51.382 52.037 -0.003 0.000 0.756 81 A CB -0.621 18.378 19.000 -0.002 0.000 0.986 81 A HN 0.112 nan 8.150 nan 0.000 0.505 82 P HA -0.217 nan 4.420 nan 0.000 0.219 82 P C 1.111 178.408 177.300 -0.006 0.000 1.146 82 P CA 1.440 64.537 63.100 -0.005 0.000 0.808 82 P CB -0.021 31.677 31.700 -0.004 0.000 0.779 83 R N -0.453 120.043 120.500 -0.006 0.000 2.236 83 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 83 R C -0.161 176.132 176.300 -0.010 0.000 1.036 83 R CA 0.422 56.517 56.100 -0.008 0.000 1.001 83 R CB -0.809 29.486 30.300 -0.007 0.000 0.896 83 R HN -0.015 nan 8.270 nan 0.000 0.464 84 D N 2.264 122.658 120.400 -0.010 0.000 2.383 84 D HA 0.038 4.678 4.640 -0.000 0.000 0.245 84 D C 0.491 176.783 176.300 -0.013 0.000 1.263 84 D CA 0.117 54.110 54.000 -0.012 0.000 0.936 84 D CB 1.664 42.458 40.800 -0.010 0.000 1.053 84 D HN 0.199 nan 8.370 nan 0.000 0.507 85 V N 0.038 119.942 119.914 -0.016 0.000 3.070 85 V HA 0.127 4.247 4.120 -0.000 0.000 0.345 85 V C 1.473 177.555 176.094 -0.020 0.000 1.403 85 V CA -0.344 61.946 62.300 -0.017 0.000 1.155 85 V CB 0.350 32.163 31.823 -0.016 0.000 1.140 85 V HN 0.190 nan 8.190 nan 0.000 0.505 86 T N 2.133 116.673 114.554 -0.022 0.000 2.708 86 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 86 T C -0.233 174.451 174.700 -0.027 0.000 1.037 86 T CA 2.638 64.722 62.100 -0.027 0.000 1.146 86 T CB -0.900 67.951 68.868 -0.028 0.000 0.865 86 T HN 0.506 nan 8.240 nan 0.000 0.435 87 P HA -0.038 nan 4.420 nan 0.000 0.215 87 P C 1.320 178.606 177.300 -0.023 0.000 1.153 87 P CA 1.106 64.192 63.100 -0.023 0.000 0.853 87 P CB 0.002 31.692 31.700 -0.016 0.000 0.788 88 E N -0.414 119.774 120.200 -0.020 0.000 2.077 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 88 E C 2.136 178.722 176.600 -0.022 0.000 0.989 88 E CA 1.578 57.967 56.400 -0.019 0.000 0.800 88 E CB -1.026 28.665 29.700 -0.016 0.000 0.746 88 E HN 0.120 nan 8.360 nan 0.000 0.452 89 A N 0.157 122.962 122.820 -0.024 0.000 1.933 89 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 89 A C 2.328 179.893 177.584 -0.031 0.000 1.175 89 A CA 1.946 53.967 52.037 -0.027 0.000 0.628 89 A CB -0.885 18.098 19.000 -0.028 0.000 0.814 89 A HN 0.252 nan 8.150 nan 0.000 0.444 90 T N 0.052 114.585 114.554 -0.035 0.000 2.737 90 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 90 T C 1.797 176.472 174.700 -0.041 0.000 1.038 90 T CA 1.390 63.464 62.100 -0.043 0.000 1.144 90 T CB -0.244 68.593 68.868 -0.050 0.000 0.866 90 T HN 0.517 nan 8.240 nan 0.000 0.434 91 E N 1.465 121.644 120.200 -0.034 0.000 2.058 91 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 91 E C 2.613 179.196 176.600 -0.027 0.000 0.997 91 E CA 1.254 57.636 56.400 -0.030 0.000 0.801 91 E CB -0.431 29.256 29.700 -0.023 0.000 0.746 91 E HN 0.514 nan 8.360 nan 0.000 0.450 92 A N 1.327 124.132 122.820 -0.025 0.000 1.978 92 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 92 A C 2.438 180.008 177.584 -0.024 0.000 1.170 92 A CA 1.864 53.888 52.037 -0.022 0.000 0.636 92 A CB -0.502 18.485 19.000 -0.020 0.000 0.810 92 A HN 0.226 nan 8.150 nan 0.000 0.448 93 V N -4.445 115.452 119.914 -0.029 0.000 3.650 93 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 93 V C 0.742 176.816 176.094 -0.033 0.000 1.281 93 V CA -0.307 61.975 62.300 -0.029 0.000 1.120 93 V CB -1.363 30.441 31.823 -0.031 0.000 0.856 93 V HN 0.405 nan 8.190 nan 0.000 0.443 94 C N 2.375 121.653 119.300 -0.037 0.000 2.370 94 C HA 0.487 4.947 4.460 -0.000 0.000 0.354 94 C C 1.770 176.740 174.990 -0.033 0.000 1.218 94 C CA 0.130 59.123 59.018 -0.041 0.000 2.154 94 C CB 1.342 29.050 27.740 -0.054 0.000 2.391 94 C HN 0.746 nan 8.230 nan 0.000 0.540 95 E N 0.847 121.028 120.200 -0.032 0.000 2.452 95 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 95 E C 0.141 176.727 176.600 -0.024 0.000 1.022 95 E CA 0.277 56.662 56.400 -0.025 0.000 0.890 95 E CB 0.622 30.308 29.700 -0.022 0.000 0.918 95 E HN 0.608 nan 8.360 nan 0.000 0.496 96 K N 0.925 121.307 120.400 -0.030 0.000 2.588 96 K HA 0.250 4.570 4.320 -0.000 0.000 0.250 96 K C -1.243 175.336 176.600 -0.035 0.000 0.972 96 K CA -0.585 55.686 56.287 -0.026 0.000 0.821 96 K CB 1.512 33.998 32.500 -0.024 0.000 1.249 96 K HN -0.088 nan 8.250 nan 0.000 0.442 97 M N 3.997 123.582 119.600 -0.025 0.000 2.444 97 M HA 0.425 4.905 4.480 -0.000 0.000 0.319 97 M C -0.354 175.943 176.300 -0.006 0.000 1.183 97 M CA -0.721 54.562 55.300 -0.029 0.000 1.032 97 M CB 0.785 33.373 32.600 -0.020 0.000 1.569 97 M HN 0.500 nan 8.290 nan 0.000 0.468 98 L N 3.919 125.141 121.223 -0.001 0.000 2.384 98 L HA 0.283 4.623 4.340 -0.000 0.000 0.261 98 L C -1.411 175.546 176.870 0.145 0.000 1.024 98 L CA -1.297 53.597 54.840 0.090 0.000 0.899 98 L CB 1.151 43.284 42.059 0.123 0.000 1.243 98 L HN 0.457 nan 8.230 nan 0.000 0.449 99 P HA -0.151 nan 4.420 nan 0.000 0.219 99 P C 1.471 178.835 177.300 0.106 0.000 1.146 99 P CA 1.140 64.290 63.100 0.084 0.000 0.808 99 P CB 0.373 32.101 31.700 0.048 0.000 0.779 100 G N -0.871 108.002 108.800 0.122 0.000 2.448 100 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.219 100 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.219 100 G C 1.338 176.250 174.900 0.021 0.000 1.127 100 G CA 0.221 45.350 45.100 0.048 0.000 0.766 100 G HN 0.181 nan 8.290 nan 0.000 0.552 101 F N 1.267 121.209 119.950 -0.014 0.000 2.060 101 F HA 0.048 4.574 4.527 -0.002 0.000 0.295 101 F C 2.982 178.770 175.800 -0.021 0.000 1.120 101 F CA 1.230 59.219 58.000 -0.019 0.000 1.205 101 F CB -0.567 38.420 39.000 -0.021 0.000 0.986 101 F HN 0.180 nan 8.300 nan 0.000 0.470 102 G N -0.530 108.381 108.800 0.185 0.000 2.440 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 102 G C 1.456 176.382 174.900 0.044 0.000 1.154 102 G CA 1.047 46.200 45.100 0.088 0.000 0.767 102 G HN 0.351 nan 8.290 nan 0.000 0.552 103 E N -0.427 119.794 120.200 0.035 0.000 2.038 103 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 103 E C 2.390 178.982 176.600 -0.013 0.000 1.000 103 E CA 1.019 57.423 56.400 0.006 0.000 0.803 103 E CB -0.235 29.465 29.700 0.001 0.000 0.750 103 E HN 0.326 nan 8.360 nan 0.000 0.448 104 L N 0.645 121.847 121.223 -0.036 0.000 2.046 104 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 104 L C 2.170 179.015 176.870 -0.041 0.000 1.077 104 L CA 1.699 56.503 54.840 -0.060 0.000 0.747 104 L CB -0.280 41.707 42.059 -0.120 0.000 0.896 104 L HN 0.183 nan 8.230 nan 0.000 0.432 105 M N -1.229 118.358 119.600 -0.021 0.000 2.117 105 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 105 M C 2.397 178.692 176.300 -0.008 0.000 1.065 105 M CA 1.699 56.994 55.300 -0.010 0.000 1.114 105 M CB -0.382 32.228 32.600 0.016 0.000 1.361 105 M HN 0.197 nan 8.290 nan 0.000 0.408 106 R N -0.230 120.269 120.500 -0.003 0.000 2.092 106 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 106 R C 2.247 178.542 176.300 -0.009 0.000 1.119 106 R CA 1.322 57.420 56.100 -0.004 0.000 0.970 106 R CB -0.331 29.970 30.300 0.000 0.000 0.864 106 R HN 0.498 nan 8.270 nan 0.000 0.440 107 Q N 0.951 120.743 119.800 -0.014 0.000 2.020 107 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 107 Q C 2.034 178.023 176.000 -0.018 0.000 0.982 107 Q CA 2.110 57.903 55.803 -0.017 0.000 0.838 107 Q CB 0.060 28.784 28.738 -0.024 0.000 0.899 107 Q HN 0.333 nan 8.270 nan 0.000 0.423 108 V N -1.890 118.011 119.914 -0.022 0.000 2.970 108 V HA -0.036 4.084 4.120 -0.000 0.000 0.260 108 V C 1.645 177.731 176.094 -0.013 0.000 1.100 108 V CA 1.685 63.974 62.300 -0.020 0.000 1.122 108 V CB -0.064 31.744 31.823 -0.025 0.000 0.721 108 V HN 0.204 nan 8.190 nan 0.000 0.483 109 S N 0.264 115.958 115.700 -0.011 0.000 2.503 109 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 109 S C 1.566 176.163 174.600 -0.005 0.000 0.999 109 S CA 0.823 59.019 58.200 -0.007 0.000 0.914 109 S CB 0.176 63.372 63.200 -0.006 0.000 0.782 109 S HN 0.515 nan 8.310 nan 0.000 0.520 110 L N 2.888 124.108 121.223 -0.006 0.000 2.013 110 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 110 L C 2.202 179.070 176.870 -0.004 0.000 1.073 110 L CA 1.891 56.728 54.840 -0.005 0.000 0.753 110 L CB -0.538 41.517 42.059 -0.006 0.000 0.890 110 L HN 0.164 nan 8.230 nan 0.000 0.432 111 K N -1.087 119.311 120.400 -0.004 0.000 2.044 111 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 111 K C 2.054 178.653 176.600 -0.001 0.000 1.049 111 K CA 2.139 58.424 56.287 -0.003 0.000 0.927 111 K CB -0.150 32.348 32.500 -0.004 0.000 0.713 111 K HN 0.540 nan 8.250 nan 0.000 0.443 112 Q N -0.562 119.238 119.800 -0.000 0.000 2.331 112 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 112 Q C -0.298 175.703 176.000 0.002 0.000 0.944 112 Q CA 0.420 56.224 55.803 0.002 0.000 0.892 112 Q CB 1.003 29.743 28.738 0.003 0.000 0.983 112 Q HN 0.060 nan 8.270 nan 0.000 0.482 113 V N 1.773 121.688 119.914 0.001 0.000 2.320 113 V HA 0.142 4.262 4.120 -0.000 0.000 0.268 113 V C -2.092 174.002 176.094 0.000 0.000 1.021 113 V CA -1.070 61.230 62.300 0.001 0.000 0.813 113 V CB 1.356 33.179 31.823 0.001 0.000 1.054 113 V HN -0.024 nan 8.190 nan 0.000 0.444 114 P HA -0.140 nan 4.420 nan 0.000 0.217 114 P C 1.557 178.857 177.300 0.000 0.000 1.148 114 P CA 1.535 64.635 63.100 -0.000 0.000 0.828 114 P CB 0.077 31.777 31.700 0.000 0.000 0.783 115 T N -4.130 110.424 114.554 0.001 0.000 3.252 115 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 115 T C 1.617 176.317 174.700 0.000 0.000 1.123 115 T CA 0.440 62.540 62.100 0.001 0.000 1.006 115 T CB -0.700 68.169 68.868 0.002 0.000 0.992 115 T HN -0.016 nan 8.240 nan 0.000 0.547 116 A N 2.507 125.327 122.820 -0.000 0.000 2.019 116 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 116 A C 2.198 179.781 177.584 -0.001 0.000 1.164 116 A CA 1.219 53.255 52.037 -0.001 0.000 0.644 116 A CB -0.880 18.119 19.000 -0.002 0.000 0.805 116 A HN 0.870 nan 8.150 nan 0.000 0.449 117 I N -3.299 117.271 120.570 -0.001 0.000 3.334 117 I HA -0.009 4.161 4.170 -0.000 0.000 0.282 117 I C 1.323 177.440 176.117 -0.000 0.000 1.313 117 I CA 0.756 62.056 61.300 -0.000 0.000 1.396 117 I CB -0.232 37.767 38.000 -0.001 0.000 1.054 117 I HN 0.160 nan 8.210 nan 0.000 0.495 118 L N 0.329 121.552 121.223 -0.000 0.000 2.529 118 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 118 L C 1.391 178.260 176.870 -0.001 0.000 1.113 118 L CA -0.006 54.833 54.840 -0.000 0.000 0.861 118 L CB -0.203 41.856 42.059 -0.000 0.000 1.012 118 L HN 0.229 nan 8.230 nan 0.000 0.461 119 S N 0.607 116.307 115.700 -0.000 0.000 2.548 119 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 119 S C 0.932 175.533 174.600 0.001 0.000 1.315 119 S CA -0.378 57.821 58.200 -0.000 0.000 1.050 119 S CB 0.567 63.767 63.200 0.000 0.000 0.918 119 S HN 0.280 nan 8.310 nan 0.000 0.497 120 R N 2.500 122.999 120.500 -0.001 0.000 2.586 120 R HA 0.163 4.503 4.340 -0.000 0.000 0.336 120 R C -0.022 176.278 176.300 -0.000 0.000 1.060 120 R CA -0.215 55.885 56.100 -0.001 0.000 1.079 120 R CB 0.299 30.597 30.300 -0.004 0.000 1.317 120 R HN 0.673 nan 8.270 nan 0.000 0.568 121 Q N 0.848 120.650 119.800 0.002 0.000 2.333 121 Q HA 0.004 4.344 4.340 -0.000 0.000 0.299 121 Q C 0.281 176.288 176.000 0.011 0.000 1.067 121 Q CA 0.901 56.706 55.803 0.003 0.000 0.943 121 Q CB 0.891 29.635 28.738 0.009 0.000 1.233 121 Q HN -0.030 nan 8.270 nan 0.000 0.401 122 T N -0.503 114.051 114.554 -0.001 0.000 2.618 122 T HA 0.827 5.177 4.350 -0.000 0.000 0.286 122 T C -1.940 172.730 174.700 -0.049 0.000 1.027 122 T CA -0.125 61.975 62.100 -0.001 0.000 1.063 122 T CB 1.617 70.478 68.868 -0.012 0.000 1.440 122 T HN 0.684 nan 8.240 nan 0.000 0.505 123 A N -0.387 122.374 122.820 -0.098 0.000 2.574 123 A HA 0.879 5.199 4.320 -0.000 0.000 0.297 123 A C -0.303 177.144 177.584 -0.228 0.000 1.062 123 A CA -0.027 51.849 52.037 -0.269 0.000 0.686 123 A CB 1.415 20.025 19.000 -0.650 0.000 1.285 123 A HN 1.389 nan 8.150 nan 0.000 0.403 124 G N -0.319 108.338 108.800 -0.238 0.000 2.645 124 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 124 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 124 G C -1.639 173.169 174.900 -0.153 0.000 1.415 124 G CA -0.555 44.450 45.100 -0.159 0.000 0.785 124 G HN 0.774 nan 8.290 nan 0.000 0.483 125 I N 0.161 120.669 120.570 -0.103 0.000 2.474 125 I HA 0.573 4.743 4.170 -0.000 0.000 0.294 125 I C 0.001 176.081 176.117 -0.061 0.000 1.005 125 I CA -0.778 60.471 61.300 -0.085 0.000 1.113 125 I CB 2.340 40.299 38.000 -0.068 0.000 1.289 125 I HN 0.366 nan 8.210 nan 0.000 0.436 126 R N 4.682 125.149 120.500 -0.055 0.000 2.467 126 R HA 0.530 4.870 4.340 -0.000 0.000 0.299 126 R C 0.367 176.647 176.300 -0.034 0.000 1.120 126 R CA 0.253 56.328 56.100 -0.041 0.000 0.940 126 R CB 1.050 31.326 30.300 -0.039 0.000 1.161 126 R HN 0.930 nan 8.270 nan 0.000 0.506 127 G N 2.220 111.003 108.800 -0.028 0.000 2.591 127 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.298 127 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.298 127 G C 0.282 175.167 174.900 -0.025 0.000 1.195 127 G CA 0.517 45.604 45.100 -0.023 0.000 0.989 127 G HN 0.822 nan 8.290 nan 0.000 0.551 128 S N -0.968 114.721 115.700 -0.020 0.000 2.618 128 S HA 0.468 4.938 4.470 -0.000 0.000 0.242 128 S C 0.362 174.948 174.600 -0.023 0.000 0.972 128 S CA 0.616 58.805 58.200 -0.019 0.000 1.004 128 S CB -0.180 63.015 63.200 -0.008 0.000 0.778 128 S HN 1.521 nan 8.310 nan 0.000 0.459 129 C N 1.854 121.134 119.300 -0.032 0.000 2.408 129 C HA 0.767 5.227 4.460 -0.000 0.000 0.321 129 C C -0.514 174.438 174.990 -0.063 0.000 1.245 129 C CA -1.065 57.929 59.018 -0.039 0.000 1.523 129 C CB 0.503 28.224 27.740 -0.033 0.000 2.178 129 C HN 0.707 nan 8.230 nan 0.000 0.488 130 L N 7.581 128.758 121.223 -0.077 0.000 2.275 130 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 130 L C -0.637 176.151 176.870 -0.137 0.000 1.046 130 L CA 0.097 54.862 54.840 -0.126 0.000 0.805 130 L CB 0.791 42.770 42.059 -0.133 0.000 1.193 130 L HN 0.639 nan 8.230 nan 0.000 0.426 131 I N 5.944 126.413 120.570 -0.169 0.000 2.378 131 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 131 I C -0.936 175.057 176.117 -0.207 0.000 0.992 131 I CA -0.816 60.396 61.300 -0.148 0.000 1.154 131 I CB 1.803 39.737 38.000 -0.110 0.000 1.315 131 I HN 0.289 nan 8.210 nan 0.000 0.448 132 V N 5.264 125.077 119.914 -0.169 0.000 2.531 132 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 132 V C -0.241 175.803 176.094 -0.082 0.000 1.034 132 V CA -0.866 61.333 62.300 -0.167 0.000 0.865 132 V CB 1.893 33.627 31.823 -0.148 0.000 0.995 132 V HN 0.696 nan 8.190 nan 0.000 0.424 133 N N 4.359 123.022 118.700 -0.061 0.000 2.488 133 N HA 0.618 5.358 4.740 -0.000 0.000 0.274 133 N C -0.990 174.509 175.510 -0.017 0.000 1.111 133 N CA -0.455 52.574 53.050 -0.036 0.000 0.974 133 N CB 1.193 39.663 38.487 -0.028 0.000 1.089 133 N HN 0.505 nan 8.380 nan 0.000 0.465 134 L N 2.940 124.150 121.223 -0.022 0.000 2.303 134 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 134 L C -1.934 174.925 176.870 -0.018 0.000 1.011 134 L CA -2.071 52.756 54.840 -0.022 0.000 0.818 134 L CB 1.847 43.885 42.059 -0.036 0.000 1.326 134 L HN 0.355 nan 8.230 nan 0.000 0.435 135 P HA 0.090 nan 4.420 nan 0.000 0.293 135 P C 0.001 177.295 177.300 -0.011 0.000 1.298 135 P CA -0.180 62.913 63.100 -0.012 0.000 0.757 135 P CB 0.842 32.536 31.700 -0.010 0.000 1.262 136 G N -1.250 107.545 108.800 -0.007 0.000 2.673 136 G HA2 0.001 3.960 3.960 -0.000 0.000 0.208 136 G HA3 0.001 3.960 3.960 -0.000 0.000 0.208 136 G C 0.592 175.492 174.900 -0.001 0.000 1.128 136 G CA 0.088 45.184 45.100 -0.006 0.000 0.805 136 G HN 0.414 nan 8.290 nan 0.000 0.526 137 K N 1.371 121.772 120.400 0.001 0.000 2.379 137 K HA 0.200 4.520 4.320 -0.000 0.000 0.284 137 K C -1.555 175.050 176.600 0.010 0.000 1.044 137 K CA -1.466 54.825 56.287 0.007 0.000 0.974 137 K CB 1.584 34.088 32.500 0.008 0.000 0.962 137 K HN -0.123 nan 8.250 nan 0.000 0.474 138 P HA -0.213 nan 4.420 nan 0.000 0.216 138 P C 0.494 177.810 177.300 0.027 0.000 1.154 138 P CA 1.418 64.533 63.100 0.025 0.000 0.865 138 P CB 0.261 31.979 31.700 0.030 0.000 0.789 139 Q N -1.149 118.665 119.800 0.024 0.000 2.084 139 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 139 Q C 2.281 178.291 176.000 0.017 0.000 0.978 139 Q CA 1.824 57.642 55.803 0.025 0.000 0.844 139 Q CB -0.847 27.904 28.738 0.021 0.000 0.898 139 Q HN 0.191 nan 8.270 nan 0.000 0.426 140 S N 0.009 115.713 115.700 0.008 0.000 2.406 140 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 140 S C 1.846 176.437 174.600 -0.015 0.000 1.020 140 S CA 0.677 58.876 58.200 -0.002 0.000 0.965 140 S CB -0.143 63.055 63.200 -0.003 0.000 0.798 140 S HN 0.286 nan 8.310 nan 0.000 0.488 141 I N 1.540 122.100 120.570 -0.017 0.000 2.226 141 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 141 I C 2.542 178.607 176.117 -0.087 0.000 1.100 141 I CA 1.247 62.518 61.300 -0.048 0.000 1.374 141 I CB -0.227 37.756 38.000 -0.029 0.000 1.057 141 I HN 0.247 nan 8.210 nan 0.000 0.413 142 K N 0.883 121.273 120.400 -0.016 0.000 2.025 142 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 142 K C 2.115 178.724 176.600 0.016 0.000 1.049 142 K CA 1.301 57.612 56.287 0.039 0.000 0.933 142 K CB 0.042 32.623 32.500 0.135 0.000 0.714 142 K HN 0.076 nan 8.250 nan 0.000 0.438 143 V N 0.983 120.903 119.914 0.010 0.000 2.287 143 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 143 V C 2.517 178.596 176.094 -0.025 0.000 1.053 143 V CA 1.827 64.130 62.300 0.005 0.000 1.027 143 V CB -0.463 31.362 31.823 0.002 0.000 0.646 143 V HN 0.530 nan 8.190 nan 0.000 0.447 144 C N -0.617 118.654 119.300 -0.049 0.000 2.453 144 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 144 C C 2.639 177.569 174.990 -0.101 0.000 1.262 144 C CA 0.734 59.716 59.018 -0.059 0.000 1.718 144 C CB -1.014 26.697 27.740 -0.048 0.000 2.031 144 C HN 0.522 nan 8.230 nan 0.000 0.480 145 L N 0.523 121.620 121.223 -0.209 0.000 2.131 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 145 L C 2.204 178.968 176.870 -0.178 0.000 1.092 145 L CA 1.355 55.975 54.840 -0.366 0.000 0.759 145 L CB -0.653 40.796 42.059 -1.017 0.000 0.903 145 L HN 0.355 nan 8.230 nan 0.000 0.435 146 D N -0.031 120.347 120.400 -0.037 0.000 2.178 146 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 146 D C 2.128 178.445 176.300 0.028 0.000 0.980 146 D CA 1.388 55.449 54.000 0.103 0.000 0.842 146 D CB 0.175 41.041 40.800 0.111 0.000 0.948 146 D HN 0.336 nan 8.370 nan 0.000 0.472 147 A N 0.348 123.155 122.820 -0.022 0.000 1.935 147 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 147 A C 2.298 179.828 177.584 -0.091 0.000 1.178 147 A CA 1.373 53.378 52.037 -0.053 0.000 0.640 147 A CB -0.218 18.745 19.000 -0.062 0.000 0.825 147 A HN 0.221 nan 8.150 nan 0.000 0.447 148 V N -4.006 115.855 119.914 -0.089 0.000 3.307 148 V HA 0.054 4.174 4.120 -0.000 0.000 0.253 148 V C 2.118 178.196 176.094 -0.026 0.000 1.149 148 V CA 1.450 63.670 62.300 -0.133 0.000 1.112 148 V CB -0.476 31.292 31.823 -0.092 0.000 0.777 148 V HN 0.283 nan 8.190 nan 0.000 0.464 149 M N 2.067 121.677 119.600 0.017 0.000 2.144 149 M HA 0.022 4.502 4.480 -0.000 0.000 0.260 149 M C -0.356 175.987 176.300 0.072 0.000 1.067 149 M CA 1.917 57.258 55.300 0.069 0.000 1.095 149 M CB -1.700 30.980 32.600 0.132 0.000 1.365 149 M HN 0.274 nan 8.290 nan 0.000 0.406 150 P HA -0.095 nan 4.420 nan 0.000 0.218 150 P C 0.585 177.946 177.300 0.101 0.000 1.146 150 P CA 2.035 65.175 63.100 0.066 0.000 0.813 150 P CB -0.168 31.546 31.700 0.023 0.000 0.778 151 A N -2.303 120.560 122.820 0.071 0.000 2.343 151 A HA 0.163 4.483 4.320 -0.000 0.000 0.223 151 A C 1.880 179.584 177.584 0.199 0.000 1.214 151 A CA -0.065 52.053 52.037 0.136 0.000 0.900 151 A CB -0.878 18.140 19.000 0.029 0.000 0.942 151 A HN 0.055 nan 8.150 nan 0.000 0.507 152 I N 0.459 121.133 120.570 0.173 0.000 2.163 152 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 152 I C -0.635 175.547 176.117 0.108 0.000 1.081 152 I CA 1.264 62.669 61.300 0.175 0.000 1.353 152 I CB -0.922 37.161 38.000 0.138 0.000 1.054 152 I HN 0.157 nan 8.210 nan 0.000 0.407 153 P HA -0.236 nan 4.420 nan 0.000 0.216 153 P C 1.523 178.882 177.300 0.098 0.000 1.153 153 P CA 1.539 64.650 63.100 0.019 0.000 0.858 153 P CB -0.141 31.536 31.700 -0.038 0.000 0.789 154 Y N -0.387 119.930 120.300 0.029 0.000 2.200 154 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 154 Y C 2.456 178.394 175.900 0.064 0.000 1.137 154 Y CA 0.766 58.897 58.100 0.052 0.000 1.163 154 Y CB -1.213 37.294 38.460 0.078 0.000 0.988 154 Y HN 0.005 nan 8.280 nan 0.000 0.518 155 C N 0.337 119.644 119.300 0.013 0.000 2.429 155 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 155 C C 2.697 177.635 174.990 -0.086 0.000 1.262 155 C CA 1.397 60.376 59.018 -0.065 0.000 1.733 155 C CB -1.556 26.242 27.740 0.097 0.000 2.010 155 C HN 0.625 nan 8.230 nan 0.000 0.483 156 I N 0.812 121.363 120.570 -0.032 0.000 2.315 156 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 156 I C 2.159 178.257 176.117 -0.033 0.000 1.117 156 I CA 1.664 62.946 61.300 -0.030 0.000 1.404 156 I CB -0.639 37.353 38.000 -0.015 0.000 1.071 156 I HN 0.351 nan 8.210 nan 0.000 0.419 157 D N 1.157 121.537 120.400 -0.034 0.000 2.084 157 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 157 D C 2.334 178.586 176.300 -0.079 0.000 0.990 157 D CA 1.274 55.270 54.000 -0.008 0.000 0.826 157 D CB -0.376 40.457 40.800 0.055 0.000 0.971 157 D HN 0.269 nan 8.370 nan 0.000 0.453 158 L N 0.850 121.948 121.223 -0.210 0.000 2.187 158 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 158 L C 2.159 178.967 176.870 -0.103 0.000 1.100 158 L CA 0.743 55.464 54.840 -0.199 0.000 0.765 158 L CB -0.485 41.383 42.059 -0.318 0.000 0.904 158 L HN 0.172 nan 8.230 nan 0.000 0.437 159 I N -3.602 116.919 120.570 -0.080 0.000 3.861 159 I HA 0.372 4.541 4.170 -0.000 0.000 0.329 159 I C 1.106 177.206 176.117 -0.030 0.000 1.321 159 I CA 0.384 61.653 61.300 -0.050 0.000 1.126 159 I CB -0.161 37.810 38.000 -0.049 0.000 1.018 159 I HN 0.177 nan 8.210 nan 0.000 0.407 160 G N 1.395 110.181 108.800 -0.022 0.000 2.160 160 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 160 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 160 G C 0.406 175.311 174.900 0.008 0.000 1.022 160 G CA -0.058 45.040 45.100 -0.002 0.000 0.741 160 G HN 0.849 nan 8.290 nan 0.000 0.508 161 G N -0.749 108.056 108.800 0.009 0.000 2.535 161 G HA2 0.838 4.798 3.960 -0.000 0.000 0.303 161 G HA3 0.838 4.798 3.960 -0.000 0.000 0.303 161 G C 0.654 175.582 174.900 0.047 0.000 1.237 161 G CA 0.200 45.310 45.100 0.018 0.000 0.986 161 G HN 1.536 nan 8.290 nan 0.000 0.494 162 A N -1.114 121.738 122.820 0.054 0.000 2.448 162 A HA 0.408 4.727 4.320 -0.000 0.000 0.239 162 A C -0.485 177.171 177.584 0.120 0.000 1.080 162 A CA -0.212 51.880 52.037 0.091 0.000 0.779 162 A CB 0.027 19.078 19.000 0.084 0.000 1.026 162 A HN 0.729 nan 8.150 nan 0.000 0.499 163 Y N 0.965 121.285 120.300 0.035 0.000 2.402 163 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 163 Y C -0.251 175.675 175.900 0.043 0.000 1.076 163 Y CA -0.000 58.123 58.100 0.038 0.000 1.299 163 Y CB 0.269 38.752 38.460 0.038 0.000 1.197 163 Y HN 0.446 nan 8.280 nan 0.000 0.517 164 I N 5.864 126.111 120.570 -0.539 0.000 2.582 164 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 164 I C -1.353 174.408 176.117 -0.594 0.000 1.066 164 I CA -0.822 60.235 61.300 -0.405 0.000 1.053 164 I CB 2.173 40.041 38.000 -0.221 0.000 1.241 164 I HN 0.525 nan 8.210 nan 0.000 0.421 165 D N 3.167 123.344 120.400 -0.371 0.000 2.857 165 D HA 0.533 5.173 4.640 -0.000 0.000 0.227 165 D C -0.794 175.452 176.300 -0.090 0.000 1.192 165 D CA -0.066 53.790 54.000 -0.241 0.000 0.857 165 D CB 2.156 42.860 40.800 -0.159 0.000 1.645 165 D HN 0.593 nan 8.370 nan 0.000 0.482 166 T N -0.235 114.287 114.554 -0.053 0.000 2.949 166 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 166 T C -0.122 174.574 174.700 -0.007 0.000 1.034 166 T CA -0.954 61.131 62.100 -0.025 0.000 1.018 166 T CB 1.309 70.167 68.868 -0.017 0.000 1.135 166 T HN 0.210 nan 8.240 nan 0.000 0.532 167 D N 2.426 122.820 120.400 -0.010 0.000 2.342 167 D HA 0.142 4.782 4.640 -0.000 0.000 0.260 167 D C -0.987 175.310 176.300 -0.004 0.000 1.278 167 D CA -2.140 51.857 54.000 -0.006 0.000 0.910 167 D CB 1.186 41.976 40.800 -0.017 0.000 1.079 167 D HN 0.256 nan 8.370 nan 0.000 0.496 168 P HA -0.155 nan 4.420 nan 0.000 0.220 168 P C 0.601 177.906 177.300 0.008 0.000 1.144 168 P CA 0.753 63.860 63.100 0.012 0.000 0.800 168 P CB 0.438 32.147 31.700 0.015 0.000 0.772 169 N N -0.273 118.427 118.700 0.000 0.000 2.463 169 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 169 N C 1.445 176.948 175.510 -0.011 0.000 1.078 169 N CA 0.720 53.768 53.050 -0.003 0.000 0.902 169 N CB 0.166 38.650 38.487 -0.004 0.000 0.970 169 N HN 0.385 nan 8.380 nan 0.000 0.451 170 K N -0.314 120.074 120.400 -0.020 0.000 2.403 170 K HA 0.252 4.571 4.320 -0.000 0.000 0.199 170 K C -0.239 176.346 176.600 -0.025 0.000 1.199 170 K CA 0.407 56.670 56.287 -0.039 0.000 0.924 170 K CB 1.591 34.043 32.500 -0.079 0.000 1.137 170 K HN -0.184 nan 8.250 nan 0.000 0.510 171 V N 2.432 122.341 119.914 -0.008 0.000 2.737 171 V HA 0.167 4.287 4.120 -0.000 0.000 0.298 171 V C -1.481 174.633 176.094 0.033 0.000 1.163 171 V CA -1.049 61.267 62.300 0.027 0.000 0.925 171 V CB 1.810 33.665 31.823 0.053 0.000 1.037 171 V HN 0.081 nan 8.190 nan 0.000 0.433 172 K N 3.387 123.816 120.400 0.049 0.000 2.250 172 K HA 0.625 4.945 4.320 -0.000 0.000 0.280 172 K C 0.379 177.034 176.600 0.092 0.000 1.098 172 K CA -0.159 56.167 56.287 0.065 0.000 0.916 172 K CB 1.381 33.931 32.500 0.082 0.000 1.209 172 K HN 0.842 nan 8.250 nan 0.000 0.461 173 A N 4.469 127.328 122.820 0.065 0.000 2.545 173 A HA 0.053 4.373 4.320 -0.000 0.000 0.297 173 A C -0.412 177.223 177.584 0.086 0.000 1.340 173 A CA -0.292 51.788 52.037 0.072 0.000 1.016 173 A CB -0.635 18.374 19.000 0.016 0.000 1.122 173 A HN 0.686 nan 8.150 nan 0.000 0.537 174 F N 3.048 122.981 119.950 -0.028 0.000 2.571 174 F HA 0.224 4.751 4.527 0.000 0.000 0.384 174 F C 0.975 176.687 175.800 -0.147 0.000 1.058 174 F CA 0.748 58.703 58.000 -0.076 0.000 1.200 174 F CB 0.369 39.321 39.000 -0.079 0.000 1.077 174 F HN 0.507 nan 8.300 nan 0.000 0.558 175 R N 6.748 126.865 120.500 -0.638 0.000 2.472 175 R HA 0.248 4.588 4.340 -0.000 0.000 0.294 175 R C -2.596 173.247 176.300 -0.761 0.000 1.243 175 R CA -1.821 53.918 56.100 -0.601 0.000 1.023 175 R CB 1.144 31.317 30.300 -0.211 0.000 1.157 175 R HN 0.362 nan 8.270 nan 0.000 0.530 176 P HA -0.020 nan 4.420 nan 0.000 0.258 176 P C -0.742 176.367 177.300 -0.319 0.000 1.214 176 P CA 0.745 63.522 63.100 -0.538 0.000 0.872 176 P CB 0.384 31.864 31.700 -0.367 0.000 0.890 177 K N 0.000 120.251 120.400 -0.249 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 177 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543