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 2od8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MITKETIKFV ADGDIGSGSV IIKPFVDMEH PETSIKLEMD DATA SEQUENCE QPVDLTFGAK YLLDIIKGSS LSDRVGIRLS SEAPALFQFD LKSGFLQFFL DATA SEQUENCE APKFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 2 L N 4.127 125.249 121.223 -0.168 0.000 2.289 2 L HA 0.718 5.058 4.340 -0.000 0.000 0.285 2 L C -0.738 175.966 176.870 -0.276 0.000 1.049 2 L CA 0.622 55.303 54.840 -0.266 0.000 0.804 2 L CB 1.226 43.158 42.059 -0.211 0.000 1.195 2 L HN 0.770 nan 8.230 nan 0.000 0.428 3 E N 4.995 124.958 120.200 -0.396 0.000 3.132 3 E HA 0.339 4.689 4.350 -0.000 0.000 0.241 3 E C -1.080 175.249 176.600 -0.451 0.000 1.196 3 E CA -0.419 55.780 56.400 -0.335 0.000 0.869 3 E CB 1.309 30.854 29.700 -0.259 0.000 1.387 3 E HN 0.736 nan 8.360 nan 0.000 0.393 4 A N 3.136 125.687 122.820 -0.449 0.000 2.666 4 A HA 0.174 4.494 4.320 -0.000 0.000 0.312 4 A C 0.161 177.514 177.584 -0.385 0.000 1.471 4 A CA -0.168 51.526 52.037 -0.572 0.000 1.134 4 A CB -0.059 18.641 19.000 -0.500 0.000 1.129 4 A HN 0.281 nan 8.150 nan 0.000 0.539 5 K N 3.436 123.661 120.400 -0.291 0.000 2.268 5 K HA 0.438 4.758 4.320 -0.000 0.000 0.276 5 K C -1.254 175.357 176.600 0.019 0.000 1.080 5 K CA -0.338 55.897 56.287 -0.087 0.000 0.910 5 K CB 0.155 32.622 32.500 -0.056 0.000 1.163 5 K HN 0.476 nan 8.250 nan 0.000 0.465 6 F N 2.451 122.491 119.950 0.150 0.000 2.429 6 F HA 0.062 4.589 4.527 -0.000 0.000 0.348 6 F C 1.650 177.501 175.800 0.085 0.000 1.109 6 F CA 0.033 58.117 58.000 0.141 0.000 1.232 6 F CB 1.008 40.051 39.000 0.073 0.000 1.157 6 F HN 0.674 nan 8.300 nan 0.000 0.564 7 E N 0.537 120.891 120.200 0.257 0.000 2.106 7 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 7 E C 0.136 176.833 176.600 0.162 0.000 0.984 7 E CA 1.036 57.535 56.400 0.165 0.000 0.806 7 E CB 0.186 29.956 29.700 0.118 0.000 0.750 7 E HN 0.542 nan 8.360 nan 0.000 0.458 8 E N -1.608 118.705 120.200 0.188 0.000 2.246 8 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 8 E C -0.213 176.449 176.600 0.103 0.000 0.880 8 E CA -0.166 56.312 56.400 0.129 0.000 0.762 8 E CB 1.469 31.223 29.700 0.090 0.000 1.180 8 E HN 0.067 nan 8.360 nan 0.000 0.416 9 A N 2.867 125.754 122.820 0.112 0.000 2.015 9 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 9 A C 2.009 179.615 177.584 0.036 0.000 1.163 9 A CA 1.760 53.860 52.037 0.106 0.000 0.646 9 A CB -0.555 18.618 19.000 0.289 0.000 0.806 9 A HN 0.644 nan 8.150 nan 0.000 0.448 10 S N -0.426 115.292 115.700 0.030 0.000 2.423 10 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 10 S C 1.846 176.423 174.600 -0.037 0.000 1.014 10 S CA 1.282 59.480 58.200 -0.003 0.000 0.965 10 S CB -0.487 62.718 63.200 0.009 0.000 0.785 10 S HN 0.436 nan 8.310 nan 0.000 0.495 11 L N 0.414 121.608 121.223 -0.049 0.000 2.017 11 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 11 L C 2.119 178.918 176.870 -0.119 0.000 1.073 11 L CA 1.826 56.633 54.840 -0.056 0.000 0.745 11 L CB -1.110 40.952 42.059 0.005 0.000 0.894 11 L HN 0.375 nan 8.230 nan 0.000 0.432 12 F N 0.472 120.055 119.950 -0.612 0.000 2.163 12 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 12 F C 2.519 178.152 175.800 -0.279 0.000 1.094 12 F CA 1.730 59.343 58.000 -0.644 0.000 1.290 12 F CB -0.514 37.839 39.000 -1.078 0.000 1.017 12 F HN 0.146 nan 8.300 nan 0.000 0.483 13 K N 0.150 120.424 120.400 -0.210 0.000 2.044 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 13 K C 2.372 178.885 176.600 -0.146 0.000 1.049 13 K CA 1.709 57.877 56.287 -0.199 0.000 0.927 13 K CB -0.182 32.261 32.500 -0.096 0.000 0.713 13 K HN 0.185 nan 8.250 nan 0.000 0.443 14 R N 0.253 120.704 120.500 -0.082 0.000 2.092 14 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 14 R C 2.363 178.668 176.300 0.009 0.000 1.119 14 R CA 1.351 57.429 56.100 -0.036 0.000 0.970 14 R CB -0.223 30.066 30.300 -0.018 0.000 0.864 14 R HN 0.269 nan 8.270 nan 0.000 0.440 15 I N 0.598 121.187 120.570 0.030 0.000 2.113 15 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 15 I C 1.983 178.231 176.117 0.219 0.000 1.070 15 I CA 1.109 62.511 61.300 0.170 0.000 1.332 15 I CB -0.255 37.892 38.000 0.246 0.000 1.044 15 I HN 0.111 nan 8.210 nan 0.000 0.402 16 I N 0.616 121.131 120.570 -0.092 0.000 2.361 16 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 16 I C 2.045 178.216 176.117 0.090 0.000 1.133 16 I CA 1.562 62.776 61.300 -0.143 0.000 1.413 16 I CB -1.449 36.280 38.000 -0.452 0.000 1.073 16 I HN 0.281 nan 8.210 nan 0.000 0.424 17 D N 1.019 121.443 120.400 0.041 0.000 2.182 17 D HA -0.122 4.517 4.640 -0.000 0.000 0.201 17 D C 2.229 178.598 176.300 0.114 0.000 0.986 17 D CA 1.415 55.445 54.000 0.049 0.000 0.847 17 D CB -0.373 40.421 40.800 -0.010 0.000 0.942 17 D HN 0.392 nan 8.370 nan 0.000 0.467 18 G N -1.251 107.662 108.800 0.189 0.000 2.598 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 18 G C 1.087 176.124 174.900 0.227 0.000 1.131 18 G CA 0.130 45.332 45.100 0.170 0.000 0.785 18 G HN 0.183 nan 8.290 nan 0.000 0.539 19 F N 0.935 120.962 119.950 0.129 0.000 2.419 19 F HA 0.159 4.686 4.527 -0.000 0.000 0.283 19 F C 2.572 178.441 175.800 0.114 0.000 1.044 19 F CA 0.810 58.896 58.000 0.143 0.000 1.376 19 F CB -0.202 38.861 39.000 0.106 0.000 1.131 19 F HN 0.082 nan 8.300 nan 0.000 0.585 20 K N 0.018 120.598 120.400 0.300 0.000 2.218 20 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 20 K C 0.803 177.476 176.600 0.123 0.000 1.046 20 K CA 2.084 58.474 56.287 0.171 0.000 0.933 20 K CB -0.458 32.096 32.500 0.090 0.000 0.728 20 K HN 0.188 nan 8.250 nan 0.000 0.454 21 D N 0.721 121.185 120.400 0.107 0.000 2.289 21 D HA -0.016 4.624 4.640 -0.000 0.000 0.207 21 D C 1.998 178.341 176.300 0.072 0.000 0.966 21 D CA 1.175 55.212 54.000 0.061 0.000 0.868 21 D CB 0.129 40.941 40.800 0.020 0.000 0.943 21 D HN 0.545 nan 8.370 nan 0.000 0.514 22 C N -0.199 119.174 119.300 0.121 0.000 2.525 22 C HA 0.332 4.792 4.460 -0.000 0.000 0.291 22 C C 1.027 176.108 174.990 0.153 0.000 1.351 22 C CA -0.536 58.567 59.018 0.142 0.000 1.771 22 C CB -0.571 27.286 27.740 0.194 0.000 2.177 22 C HN 0.027 nan 8.230 nan 0.000 0.510 23 V N -0.533 119.488 119.914 0.178 0.000 2.680 23 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 23 V C -0.218 175.971 176.094 0.158 0.000 1.052 23 V CA -0.315 62.086 62.300 0.168 0.000 0.908 23 V CB 1.749 33.689 31.823 0.194 0.000 1.001 23 V HN 0.230 nan 8.190 nan 0.000 0.431 24 Q N 3.086 122.959 119.800 0.122 0.000 2.389 24 Q HA 0.434 4.774 4.340 -0.000 0.000 0.198 24 Q C 0.258 176.323 176.000 0.109 0.000 0.967 24 Q CA 0.954 56.819 55.803 0.103 0.000 0.863 24 Q CB 0.218 29.001 28.738 0.076 0.000 0.987 24 Q HN 0.799 nan 8.270 nan 0.000 0.557 25 L N 1.362 122.645 121.223 0.100 0.000 2.275 25 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 25 L C -0.379 176.559 176.870 0.114 0.000 1.046 25 L CA -0.784 54.119 54.840 0.105 0.000 0.805 25 L CB 1.758 43.866 42.059 0.082 0.000 1.193 25 L HN -0.155 nan 8.230 nan 0.000 0.426 26 V N 3.504 123.508 119.914 0.150 0.000 2.851 26 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 26 V C -0.938 175.255 176.094 0.164 0.000 1.129 26 V CA -0.610 61.753 62.300 0.105 0.000 0.932 26 V CB 2.391 34.227 31.823 0.022 0.000 1.024 26 V HN 0.763 nan 8.190 nan 0.000 0.426 27 N N 4.587 123.349 118.700 0.103 0.000 2.520 27 N HA 0.399 5.139 4.740 -0.000 0.000 0.273 27 N C -1.185 174.374 175.510 0.081 0.000 1.155 27 N CA 0.248 53.409 53.050 0.186 0.000 0.967 27 N CB 1.023 39.635 38.487 0.208 0.000 1.092 27 N HN 0.562 nan 8.380 nan 0.000 0.457 28 F N 1.601 121.622 119.950 0.120 0.000 2.311 28 F HA 0.180 4.707 4.527 -0.000 0.000 0.371 28 F C 0.479 176.344 175.800 0.108 0.000 1.083 28 F CA -0.801 57.270 58.000 0.118 0.000 1.113 28 F CB 0.788 39.859 39.000 0.118 0.000 1.349 28 F HN 0.066 nan 8.300 nan 0.000 0.470 29 Q N 2.829 122.746 119.800 0.195 0.000 2.359 29 Q HA 0.131 4.471 4.340 -0.000 0.000 0.249 29 Q C -0.203 175.882 176.000 0.142 0.000 1.181 29 Q CA -0.008 55.874 55.803 0.133 0.000 0.897 29 Q CB 0.568 29.348 28.738 0.070 0.000 1.424 29 Q HN 0.498 nan 8.270 nan 0.000 0.478 30 C N 3.512 122.902 119.300 0.151 0.000 2.576 30 C HA 0.306 4.766 4.460 -0.000 0.000 0.401 30 C C 1.207 176.273 174.990 0.126 0.000 1.314 30 C CA -0.393 58.725 59.018 0.167 0.000 1.855 30 C CB 0.041 27.870 27.740 0.148 0.000 2.537 30 C HN 0.653 nan 8.230 nan 0.000 0.578 31 K N 1.444 121.936 120.400 0.153 0.000 2.092 31 K HA 0.294 4.614 4.320 -0.000 0.000 0.256 31 K C 0.757 177.474 176.600 0.195 0.000 1.041 31 K CA -0.535 55.819 56.287 0.113 0.000 1.070 31 K CB 0.584 33.122 32.500 0.064 0.000 1.707 31 K HN 0.633 nan 8.250 nan 0.000 0.750 32 E N 0.714 120.998 120.200 0.139 0.000 2.489 32 E HA -0.049 4.300 4.350 -0.000 0.000 0.204 32 E C -0.465 176.238 176.600 0.172 0.000 1.006 32 E CA 0.302 56.809 56.400 0.178 0.000 0.936 32 E CB 0.376 30.100 29.700 0.040 0.000 1.002 32 E HN 0.436 nan 8.360 nan 0.000 0.488 33 D N -0.713 119.727 120.400 0.066 0.000 2.491 33 D HA 0.287 4.927 4.640 -0.000 0.000 0.228 33 D C 0.635 176.852 176.300 -0.140 0.000 1.183 33 D CA 0.164 54.150 54.000 -0.023 0.000 0.827 33 D CB 0.725 41.518 40.800 -0.012 0.000 0.989 33 D HN 0.204 nan 8.370 nan 0.000 0.494 34 G N -0.148 108.452 108.800 -0.333 0.000 2.384 34 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.204 34 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.204 34 G C -1.266 173.514 174.900 -0.200 0.000 1.237 34 G CA -0.688 44.072 45.100 -0.567 0.000 1.060 34 G HN 0.245 nan 8.290 nan 0.000 0.514 35 I N 0.968 121.512 120.570 -0.044 0.000 2.389 35 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 35 I C 0.111 176.288 176.117 0.099 0.000 0.999 35 I CA -0.690 60.684 61.300 0.122 0.000 1.129 35 I CB 1.567 39.725 38.000 0.262 0.000 1.288 35 I HN 0.431 nan 8.210 nan 0.000 0.444 36 I N 5.564 126.190 120.570 0.093 0.000 2.412 36 I HA 0.789 4.959 4.170 -0.000 0.000 0.296 36 I C 0.109 176.261 176.117 0.058 0.000 0.987 36 I CA -0.418 60.920 61.300 0.065 0.000 1.180 36 I CB 1.730 39.763 38.000 0.054 0.000 1.340 36 I HN 0.612 nan 8.210 nan 0.000 0.455 37 A N 5.504 128.328 122.820 0.006 0.000 2.498 37 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 37 A C -1.150 176.424 177.584 -0.016 0.000 1.075 37 A CA -0.517 51.428 52.037 -0.154 0.000 0.714 37 A CB 2.378 20.967 19.000 -0.685 0.000 1.299 37 A HN 0.707 nan 8.150 nan 0.000 0.407 38 Q N 0.112 119.898 119.800 -0.022 0.000 2.327 38 Q HA 0.614 4.954 4.340 -0.000 0.000 0.265 38 Q C -1.749 174.276 176.000 0.040 0.000 0.993 38 Q CA -0.459 55.374 55.803 0.051 0.000 0.885 38 Q CB 2.186 30.968 28.738 0.074 0.000 1.379 38 Q HN 1.698 nan 8.270 nan 0.000 0.408 39 A N 2.454 125.315 122.820 0.068 0.000 2.574 39 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 39 A C -1.449 176.185 177.584 0.084 0.000 1.062 39 A CA -0.463 51.617 52.037 0.071 0.000 0.686 39 A CB 1.798 20.857 19.000 0.099 0.000 1.285 39 A HN 0.380 nan 8.150 nan 0.000 0.403 40 V N 2.651 122.608 119.914 0.072 0.000 2.532 40 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 40 V C 0.136 176.289 176.094 0.098 0.000 1.041 40 V CA -0.678 61.671 62.300 0.082 0.000 0.926 40 V CB 1.576 33.431 31.823 0.054 0.000 0.992 40 V HN 1.043 nan 8.190 nan 0.000 0.457 41 D N 1.931 122.406 120.400 0.125 0.000 2.398 41 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 41 D C 0.349 176.718 176.300 0.115 0.000 1.227 41 D CA -0.271 53.812 54.000 0.139 0.000 0.980 41 D CB 1.104 42.022 40.800 0.197 0.000 1.106 41 D HN 0.462 nan 8.370 nan 0.000 0.493 42 D N -0.663 119.804 120.400 0.112 0.000 2.178 42 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 42 D C 1.892 178.249 176.300 0.095 0.000 0.980 42 D CA 1.960 56.014 54.000 0.089 0.000 0.842 42 D CB -0.145 40.701 40.800 0.077 0.000 0.948 42 D HN 0.489 nan 8.370 nan 0.000 0.472 43 S N -0.401 115.379 115.700 0.134 0.000 2.607 43 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 43 S C 0.636 175.296 174.600 0.100 0.000 0.969 43 S CA -0.137 58.146 58.200 0.138 0.000 0.927 43 S CB 0.080 63.419 63.200 0.232 0.000 0.772 43 S HN 0.024 nan 8.310 nan 0.000 0.533 44 R N -0.442 120.109 120.500 0.085 0.000 3.531 44 R HA -0.101 4.239 4.340 -0.000 0.000 0.280 44 R C 0.309 176.628 176.300 0.030 0.000 1.130 44 R CA 0.807 56.941 56.100 0.056 0.000 0.757 44 R CB -2.922 27.405 30.300 0.046 0.000 1.218 44 R HN 0.518 nan 8.270 nan 0.000 0.454 45 V N -1.357 118.553 119.914 -0.007 0.000 3.219 45 V HA 0.179 4.299 4.120 -0.000 0.000 0.240 45 V C 0.812 176.841 176.094 -0.109 0.000 1.222 45 V CA 0.625 62.842 62.300 -0.138 0.000 1.181 45 V CB 0.224 31.776 31.823 -0.452 0.000 0.941 45 V HN 0.191 nan 8.190 nan 0.000 0.471 46 L N 1.055 122.259 121.223 -0.031 0.000 2.313 46 L HA 0.630 4.970 4.340 -0.000 0.000 0.283 46 L C -0.866 176.107 176.870 0.173 0.000 1.013 46 L CA -0.236 54.668 54.840 0.106 0.000 0.816 46 L CB 1.541 43.713 42.059 0.187 0.000 1.236 46 L HN 0.177 nan 8.230 nan 0.000 0.419 47 L N 5.814 127.177 121.223 0.234 0.000 2.313 47 L HA 0.675 5.015 4.340 -0.000 0.000 0.283 47 L C -1.089 175.917 176.870 0.227 0.000 1.013 47 L CA -0.587 54.381 54.840 0.214 0.000 0.816 47 L CB 1.723 43.892 42.059 0.182 0.000 1.236 47 L HN 0.454 nan 8.230 nan 0.000 0.419 48 V N 3.623 123.588 119.914 0.085 0.000 2.472 48 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 48 V C -0.006 176.055 176.094 -0.055 0.000 1.037 48 V CA -0.369 61.829 62.300 -0.170 0.000 0.908 48 V CB 1.505 33.143 31.823 -0.309 0.000 0.985 48 V HN 0.785 nan 8.190 nan 0.000 0.454 49 S N 4.502 120.145 115.700 -0.095 0.000 2.672 49 S HA 0.712 5.182 4.470 -0.000 0.000 0.291 49 S C -1.301 173.384 174.600 0.142 0.000 1.145 49 S CA -0.494 57.778 58.200 0.119 0.000 1.013 49 S CB 1.204 64.597 63.200 0.322 0.000 1.017 49 S HN 0.643 nan 8.310 nan 0.000 0.487 50 L N 4.100 125.442 121.223 0.198 0.000 2.334 50 L HA 0.732 5.072 4.340 -0.000 0.000 0.276 50 L C -0.764 176.141 176.870 0.059 0.000 1.014 50 L CA 0.101 55.075 54.840 0.224 0.000 0.815 50 L CB 1.684 44.003 42.059 0.433 0.000 1.268 50 L HN 0.752 nan 8.230 nan 0.000 0.428 51 E N 5.997 126.087 120.200 -0.184 0.000 2.409 51 E HA 0.402 4.752 4.350 -0.000 0.000 0.259 51 E C -1.424 174.985 176.600 -0.320 0.000 0.932 51 E CA -0.246 55.919 56.400 -0.391 0.000 0.809 51 E CB 1.507 30.644 29.700 -0.938 0.000 1.341 51 E HN 0.554 nan 8.360 nan 0.000 0.405 52 I N 0.567 121.056 120.570 -0.136 0.000 2.412 52 I HA 0.643 4.813 4.170 -0.000 0.000 0.296 52 I C 0.686 176.713 176.117 -0.149 0.000 0.987 52 I CA -0.743 60.459 61.300 -0.163 0.000 1.180 52 I CB 1.785 39.700 38.000 -0.143 0.000 1.340 52 I HN 0.660 nan 8.210 nan 0.000 0.455 53 G N 3.735 112.436 108.800 -0.166 0.000 2.978 53 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.193 53 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.193 53 G C 0.111 174.914 174.900 -0.161 0.000 1.038 53 G CA -0.395 44.590 45.100 -0.192 0.000 1.103 53 G HN 0.475 nan 8.290 nan 0.000 0.574 54 V N 0.631 120.512 119.914 -0.054 0.000 2.324 54 V HA -0.222 3.897 4.120 -0.000 0.000 0.250 54 V C 2.539 178.703 176.094 0.116 0.000 1.060 54 V CA 2.854 65.201 62.300 0.079 0.000 1.042 54 V CB -0.242 31.582 31.823 0.001 0.000 0.650 54 V HN 0.774 nan 8.190 nan 0.000 0.450 55 E N 0.151 120.349 120.200 -0.002 0.000 2.478 55 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 55 E C 1.917 178.485 176.600 -0.054 0.000 1.046 55 E CA 0.830 57.225 56.400 -0.008 0.000 0.870 55 E CB -0.181 29.511 29.700 -0.014 0.000 0.818 55 E HN 0.622 nan 8.360 nan 0.000 0.527 56 A N 0.592 123.302 122.820 -0.182 0.000 2.218 56 A HA 0.156 4.476 4.320 -0.000 0.000 0.209 56 A C 0.429 177.794 177.584 -0.366 0.000 1.168 56 A CA -0.031 51.847 52.037 -0.266 0.000 0.804 56 A CB -0.048 18.751 19.000 -0.335 0.000 0.834 56 A HN 0.032 nan 8.150 nan 0.000 0.482 57 F N -1.207 118.670 119.950 -0.123 0.000 2.380 57 F HA 0.359 4.886 4.527 -0.000 0.000 0.319 57 F C 1.669 177.426 175.800 -0.072 0.000 1.113 57 F CA -0.337 57.553 58.000 -0.184 0.000 1.056 57 F CB 0.891 39.733 39.000 -0.263 0.000 1.289 57 F HN 0.132 nan 8.300 nan 0.000 0.515 58 Q N 0.085 119.980 119.800 0.159 0.000 2.049 58 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 58 Q C -0.453 175.595 176.000 0.079 0.000 0.971 58 Q CA 1.403 57.264 55.803 0.097 0.000 0.833 58 Q CB 0.317 29.102 28.738 0.078 0.000 0.896 58 Q HN 0.714 nan 8.270 nan 0.000 0.434 59 E N -1.494 118.741 120.200 0.059 0.000 2.408 59 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 59 E C -2.051 174.479 176.600 -0.118 0.000 0.935 59 E CA -0.789 55.603 56.400 -0.013 0.000 0.775 59 E CB 2.001 31.666 29.700 -0.058 0.000 1.277 59 E HN 0.125 nan 8.360 nan 0.000 0.455 60 Y N 1.596 121.703 120.300 -0.322 0.000 2.379 60 Y HA 0.242 4.792 4.550 -0.000 0.000 0.342 60 Y C -1.427 174.273 175.900 -0.334 0.000 1.126 60 Y CA -0.553 57.227 58.100 -0.534 0.000 1.310 60 Y CB 0.793 38.821 38.460 -0.720 0.000 1.115 60 Y HN 0.388 nan 8.280 nan 0.000 0.505 61 R N 4.827 124.974 120.500 -0.589 0.000 2.229 61 R HA 0.683 5.023 4.340 -0.000 0.000 0.328 61 R C -1.683 174.220 176.300 -0.661 0.000 1.009 61 R CA -0.179 55.633 56.100 -0.480 0.000 0.864 61 R CB 0.796 30.915 30.300 -0.302 0.000 1.085 61 R HN 0.698 nan 8.270 nan 0.000 0.453 62 C N 6.133 125.101 119.300 -0.554 0.000 2.919 62 C HA 0.239 4.699 4.460 -0.000 0.000 0.337 62 C C 0.483 175.295 174.990 -0.296 0.000 1.039 62 C CA -0.772 57.971 59.018 -0.459 0.000 1.373 62 C CB 0.471 27.875 27.740 -0.560 0.000 1.843 62 C HN 0.964 nan 8.230 nan 0.000 0.493 63 D N 1.456 121.681 120.400 -0.291 0.000 2.117 63 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 63 D C 0.258 176.139 176.300 -0.699 0.000 0.987 63 D CA 1.716 55.445 54.000 -0.452 0.000 0.829 63 D CB 0.079 40.641 40.800 -0.396 0.000 0.961 63 D HN 0.789 nan 8.370 nan 0.000 0.460 64 H N -1.981 117.046 119.070 -0.073 0.000 2.974 64 H HA 0.353 4.909 4.556 -0.000 0.000 0.366 64 H C -2.465 172.837 175.328 -0.044 0.000 1.155 64 H CA -1.787 54.231 56.048 -0.049 0.000 1.186 64 H CB 1.707 31.443 29.762 -0.043 0.000 1.799 64 H HN -0.267 nan 8.280 nan 0.000 0.541 65 P HA -0.039 nan 4.420 nan 0.000 0.260 65 P C -0.899 176.422 177.300 0.036 0.000 1.172 65 P CA 0.379 63.504 63.100 0.042 0.000 0.760 65 P CB 0.401 32.114 31.700 0.022 0.000 0.773 66 V N 4.207 124.142 119.914 0.034 0.000 2.686 66 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 66 V C -0.127 176.003 176.094 0.060 0.000 1.065 66 V CA -0.342 61.980 62.300 0.036 0.000 0.894 66 V CB 2.630 34.466 31.823 0.022 0.000 1.004 66 V HN 0.397 nan 8.190 nan 0.000 0.424 67 T N 6.820 121.413 114.554 0.065 0.000 2.749 67 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 67 T C -0.368 174.409 174.700 0.128 0.000 0.970 67 T CA -0.201 61.963 62.100 0.107 0.000 0.980 67 T CB 0.505 69.433 68.868 0.101 0.000 0.924 67 T HN 0.376 nan 8.240 nan 0.000 0.456 68 L N 3.339 124.671 121.223 0.182 0.000 2.301 68 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 68 L C 0.964 177.980 176.870 0.243 0.000 1.022 68 L CA -0.959 53.982 54.840 0.168 0.000 0.854 68 L CB 1.023 43.153 42.059 0.119 0.000 1.226 68 L HN 0.709 nan 8.230 nan 0.000 0.429 69 G N 4.456 113.367 108.800 0.186 0.000 2.351 69 G HA2 0.599 4.559 3.960 -0.000 0.000 0.287 69 G HA3 0.599 4.559 3.960 -0.000 0.000 0.287 69 G C -0.414 174.583 174.900 0.160 0.000 1.159 69 G CA -0.301 44.915 45.100 0.193 0.000 0.929 69 G HN 0.464 nan 8.290 nan 0.000 0.435 70 M N 2.162 121.883 119.600 0.201 0.000 2.393 70 M HA 0.226 4.706 4.480 -0.000 0.000 0.299 70 M C -1.083 175.294 176.300 0.129 0.000 1.103 70 M CA -0.921 54.454 55.300 0.125 0.000 0.910 70 M CB 2.778 35.402 32.600 0.039 0.000 1.659 70 M HN 0.402 nan 8.290 nan 0.000 0.445 71 D N 2.831 123.279 120.400 0.079 0.000 2.317 71 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 71 D C 0.595 176.922 176.300 0.046 0.000 1.174 71 D CA 0.062 54.102 54.000 0.067 0.000 0.866 71 D CB 1.101 41.930 40.800 0.049 0.000 1.127 71 D HN 0.639 nan 8.370 nan 0.000 0.467 72 L N 2.873 124.130 121.223 0.057 0.000 2.217 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 72 L C 2.198 179.066 176.870 -0.003 0.000 1.107 72 L CA 0.664 55.519 54.840 0.025 0.000 0.783 72 L CB -0.272 41.825 42.059 0.063 0.000 0.919 72 L HN 0.422 nan 8.230 nan 0.000 0.442 73 T N -0.721 113.840 114.554 0.012 0.000 2.737 73 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 73 T C 2.163 176.854 174.700 -0.014 0.000 1.038 73 T CA 1.676 63.776 62.100 -0.001 0.000 1.144 73 T CB -0.071 68.803 68.868 0.010 0.000 0.866 73 T HN 0.287 nan 8.240 nan 0.000 0.434 74 S N 1.681 117.378 115.700 -0.004 0.000 2.359 74 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 74 S C 1.960 176.544 174.600 -0.027 0.000 1.035 74 S CA 0.846 59.043 58.200 -0.006 0.000 1.018 74 S CB -0.620 62.587 63.200 0.011 0.000 0.876 74 S HN 0.238 nan 8.310 nan 0.000 0.448 75 L N 1.983 123.180 121.223 -0.043 0.000 2.042 75 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 75 L C 2.221 179.022 176.870 -0.115 0.000 1.076 75 L CA 1.660 56.449 54.840 -0.085 0.000 0.749 75 L CB -1.079 40.899 42.059 -0.136 0.000 0.893 75 L HN 0.155 nan 8.230 nan 0.000 0.432 76 S N -0.386 115.251 115.700 -0.104 0.000 2.359 76 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 76 S C 1.864 176.404 174.600 -0.100 0.000 1.035 76 S CA 1.530 59.666 58.200 -0.107 0.000 1.018 76 S CB -0.290 62.865 63.200 -0.075 0.000 0.876 76 S HN 0.475 nan 8.310 nan 0.000 0.448 77 K N 0.715 121.067 120.400 -0.080 0.000 2.113 77 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 77 K C 1.957 178.472 176.600 -0.143 0.000 1.047 77 K CA 1.224 57.459 56.287 -0.086 0.000 0.928 77 K CB -0.390 32.079 32.500 -0.052 0.000 0.716 77 K HN 0.397 nan 8.250 nan 0.000 0.446 78 I N 0.929 121.413 120.570 -0.144 0.000 2.439 78 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 78 I C 1.887 177.891 176.117 -0.188 0.000 1.139 78 I CA 0.897 62.053 61.300 -0.240 0.000 1.438 78 I CB -0.094 37.841 38.000 -0.109 0.000 1.085 78 I HN 0.102 nan 8.210 nan 0.000 0.427 79 L N 0.317 121.482 121.223 -0.097 0.000 2.610 79 L HA -0.001 4.339 4.340 -0.000 0.000 0.232 79 L C 2.177 178.986 176.870 -0.102 0.000 1.149 79 L CA 0.393 55.212 54.840 -0.036 0.000 0.872 79 L CB -0.426 41.565 42.059 -0.113 0.000 0.992 79 L HN 0.170 nan 8.230 nan 0.000 0.447 80 R N -1.119 119.285 120.500 -0.160 0.000 2.275 80 R HA 0.019 4.359 4.340 -0.000 0.000 0.199 80 R C 1.780 177.941 176.300 -0.231 0.000 0.989 80 R CA 0.450 56.455 56.100 -0.159 0.000 1.016 80 R CB -0.115 30.107 30.300 -0.130 0.000 0.918 80 R HN 0.374 nan 8.270 nan 0.000 0.473 81 C N 0.391 119.458 119.300 -0.387 0.000 2.626 81 C HA 0.165 4.625 4.460 -0.000 0.000 0.266 81 C C 1.433 175.977 174.990 -0.745 0.000 1.317 81 C CA -0.785 57.904 59.018 -0.547 0.000 1.716 81 C CB -1.055 26.192 27.740 -0.822 0.000 1.819 81 C HN 0.386 nan 8.230 nan 0.000 0.578 82 G N 2.255 110.696 108.800 -0.599 0.000 2.404 82 G HA2 0.043 4.003 3.960 -0.000 0.000 0.289 82 G HA3 0.043 4.003 3.960 -0.000 0.000 0.289 82 G C 0.035 174.830 174.900 -0.176 0.000 1.074 82 G CA 0.099 44.977 45.100 -0.370 0.000 1.210 82 G HN 0.425 nan 8.290 nan 0.000 0.434 83 N N 2.658 121.261 118.700 -0.163 0.000 2.454 83 N HA -0.033 4.707 4.740 -0.000 0.000 0.285 83 N C -0.063 175.446 175.510 -0.001 0.000 1.233 83 N CA -0.200 52.812 53.050 -0.065 0.000 1.036 83 N CB -0.094 38.367 38.487 -0.044 0.000 1.423 83 N HN 0.266 nan 8.380 nan 0.000 0.495 84 N N 1.081 119.779 118.700 -0.003 0.000 2.452 84 N HA -0.013 4.727 4.740 -0.000 0.000 0.266 84 N C -0.133 175.390 175.510 0.023 0.000 1.175 84 N CA 0.297 53.359 53.050 0.020 0.000 0.945 84 N CB 0.768 39.261 38.487 0.010 0.000 1.063 84 N HN 0.357 nan 8.380 nan 0.000 0.472 85 T N 0.983 115.559 114.554 0.037 0.000 2.895 85 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 85 T C -1.012 173.736 174.700 0.080 0.000 1.014 85 T CA -0.557 61.578 62.100 0.058 0.000 1.037 85 T CB 0.893 69.795 68.868 0.057 0.000 1.006 85 T HN 0.286 nan 8.240 nan 0.000 0.468 86 D N 0.955 121.426 120.400 0.119 0.000 2.756 86 D HA 0.391 5.031 4.640 -0.000 0.000 0.226 86 D C -0.909 175.497 176.300 0.178 0.000 1.186 86 D CA -0.149 53.947 54.000 0.161 0.000 0.845 86 D CB 2.395 43.334 40.800 0.233 0.000 1.610 86 D HN 0.502 nan 8.370 nan 0.000 0.465 87 T N 1.270 115.917 114.554 0.155 0.000 2.884 87 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 87 T C -0.755 174.013 174.700 0.113 0.000 0.998 87 T CA -0.238 61.944 62.100 0.136 0.000 1.124 87 T CB 0.144 69.073 68.868 0.101 0.000 0.931 87 T HN 0.230 nan 8.240 nan 0.000 0.531 88 L N 5.268 126.549 121.223 0.097 0.000 2.343 88 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 88 L C -0.198 176.702 176.870 0.050 0.000 0.996 88 L CA -0.118 54.683 54.840 -0.065 0.000 0.831 88 L CB 1.930 43.905 42.059 -0.140 0.000 1.232 88 L HN 0.650 nan 8.230 nan 0.000 0.413 89 T N 6.179 120.696 114.554 -0.062 0.000 2.779 89 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 89 T C -0.463 174.188 174.700 -0.081 0.000 0.987 89 T CA -0.499 61.574 62.100 -0.046 0.000 0.966 89 T CB 0.288 69.120 68.868 -0.060 0.000 0.933 89 T HN 0.540 nan 8.240 nan 0.000 0.442 90 L N 6.514 127.690 121.223 -0.078 0.000 2.281 90 L HA 0.536 4.876 4.340 -0.000 0.000 0.285 90 L C -0.152 176.650 176.870 -0.112 0.000 1.074 90 L CA -0.543 54.245 54.840 -0.086 0.000 0.817 90 L CB 0.644 42.647 42.059 -0.093 0.000 1.168 90 L HN 0.542 nan 8.230 nan 0.000 0.434 91 I N 3.169 123.690 120.570 -0.081 0.000 2.433 91 I HA 0.772 4.942 4.170 -0.000 0.000 0.292 91 I C -0.088 175.993 176.117 -0.060 0.000 1.001 91 I CA -0.419 60.831 61.300 -0.084 0.000 1.119 91 I CB 1.957 39.917 38.000 -0.066 0.000 1.289 91 I HN 0.685 nan 8.210 nan 0.000 0.438 92 A N 5.259 128.038 122.820 -0.069 0.000 2.517 92 A HA 0.497 4.817 4.320 -0.000 0.000 0.297 92 A C -1.033 176.525 177.584 -0.044 0.000 1.050 92 A CA -0.811 51.200 52.037 -0.043 0.000 0.694 92 A CB 1.365 20.345 19.000 -0.033 0.000 1.277 92 A HN 0.789 nan 8.150 nan 0.000 0.400 93 D N 1.250 121.634 120.400 -0.026 0.000 2.433 93 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 93 D C 0.098 176.392 176.300 -0.010 0.000 1.226 93 D CA -0.542 53.446 54.000 -0.020 0.000 1.015 93 D CB 0.671 41.463 40.800 -0.014 0.000 1.091 93 D HN 0.305 nan 8.370 nan 0.000 0.527 94 N N -0.969 117.731 118.700 -0.001 0.000 2.166 94 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 94 N C -0.097 175.412 175.510 -0.001 0.000 1.019 94 N CA 1.111 54.166 53.050 0.008 0.000 0.856 94 N CB -0.069 38.423 38.487 0.007 0.000 0.993 94 N HN 0.479 nan 8.380 nan 0.000 0.426 95 T N 1.934 116.486 114.554 -0.004 0.000 3.241 95 T HA 0.335 4.685 4.350 -0.000 0.000 0.387 95 T C -2.703 172.001 174.700 0.005 0.000 1.451 95 T CA -1.297 60.803 62.100 -0.000 0.000 1.363 95 T CB 2.161 71.025 68.868 -0.007 0.000 1.074 95 T HN 0.050 nan 8.240 nan 0.000 0.598 96 P HA 0.488 nan 4.420 nan 0.000 0.290 96 P C -0.342 176.971 177.300 0.021 0.000 1.275 96 P CA -0.570 62.538 63.100 0.013 0.000 0.841 96 P CB 1.557 33.265 31.700 0.013 0.000 1.042 97 D N -1.085 119.327 120.400 0.019 0.000 2.449 97 D HA 0.092 4.732 4.640 -0.000 0.000 0.210 97 D C 0.093 176.409 176.300 0.027 0.000 1.094 97 D CA -0.013 54.002 54.000 0.024 0.000 0.846 97 D CB 0.103 40.916 40.800 0.021 0.000 1.003 97 D HN 0.316 nan 8.370 nan 0.000 0.504 98 S N -0.596 115.118 115.700 0.024 0.000 2.638 98 S HA 0.545 5.015 4.470 -0.000 0.000 0.274 98 S C -1.182 173.431 174.600 0.022 0.000 1.157 98 S CA -1.108 57.108 58.200 0.027 0.000 0.826 98 S CB 1.629 64.845 63.200 0.028 0.000 1.139 98 S HN 0.200 nan 8.310 nan 0.000 0.474 99 I N 1.243 121.829 120.570 0.026 0.000 2.436 99 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 99 I C -1.528 174.607 176.117 0.030 0.000 1.010 99 I CA -1.441 59.870 61.300 0.018 0.000 1.098 99 I CB 0.924 38.931 38.000 0.011 0.000 1.266 99 I HN 0.715 nan 8.210 nan 0.000 0.434 100 I N 7.947 128.527 120.570 0.017 0.000 2.371 100 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 100 I C -0.861 175.268 176.117 0.019 0.000 1.028 100 I CA -0.485 60.832 61.300 0.029 0.000 1.345 100 I CB 1.109 39.115 38.000 0.009 0.000 1.407 100 I HN 0.419 nan 8.210 nan 0.000 0.501 101 L N 7.884 129.143 121.223 0.061 0.000 2.294 101 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 101 L C -0.578 176.276 176.870 -0.027 0.000 1.015 101 L CA -0.256 54.575 54.840 -0.015 0.000 0.831 101 L CB 1.248 43.318 42.059 0.018 0.000 1.217 101 L HN 0.410 nan 8.230 nan 0.000 0.420 102 L N 4.229 125.372 121.223 -0.134 0.000 2.272 102 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 102 L C -1.075 175.688 176.870 -0.178 0.000 1.032 102 L CA 0.124 54.931 54.840 -0.054 0.000 0.810 102 L CB 0.562 42.609 42.059 -0.020 0.000 1.205 102 L HN 0.223 nan 8.230 nan 0.000 0.422 103 F N 3.546 123.575 119.950 0.133 0.000 2.388 103 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 103 F C 0.318 176.168 175.800 0.083 0.000 1.122 103 F CA -0.461 57.608 58.000 0.116 0.000 1.056 103 F CB 1.157 40.242 39.000 0.142 0.000 1.155 103 F HN 0.446 nan 8.300 nan 0.000 0.461 104 E N 1.518 121.842 120.200 0.207 0.000 2.199 104 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 104 E C -1.482 175.194 176.600 0.128 0.000 0.899 104 E CA -0.996 55.486 56.400 0.137 0.000 0.772 104 E CB 2.076 31.826 29.700 0.084 0.000 1.155 104 E HN 0.437 nan 8.360 nan 0.000 0.408 105 D N 0.498 120.957 120.400 0.099 0.000 2.193 105 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 105 D C 1.141 177.477 176.300 0.060 0.000 1.034 105 D CA -0.203 53.845 54.000 0.080 0.000 0.902 105 D CB 1.354 42.194 40.800 0.065 0.000 1.182 105 D HN 0.464 nan 8.370 nan 0.000 0.436 106 T N 0.922 115.509 114.554 0.054 0.000 2.665 106 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 106 T C 0.958 175.678 174.700 0.034 0.000 1.035 106 T CA 1.002 63.127 62.100 0.042 0.000 1.151 106 T CB -0.176 68.716 68.868 0.039 0.000 0.862 106 T HN 0.300 nan 8.240 nan 0.000 0.438 107 K N 2.525 122.945 120.400 0.032 0.000 2.262 107 K HA 0.322 4.642 4.320 -0.000 0.000 0.282 107 K C -0.239 176.378 176.600 0.028 0.000 1.066 107 K CA -0.741 55.562 56.287 0.026 0.000 0.901 107 K CB 0.518 33.031 32.500 0.022 0.000 1.089 107 K HN 0.644 nan 8.250 nan 0.000 0.476 108 K N 2.024 122.440 120.400 0.026 0.000 2.378 108 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 108 K C -0.936 175.675 176.600 0.019 0.000 1.039 108 K CA -1.045 55.258 56.287 0.026 0.000 0.863 108 K CB 1.075 33.593 32.500 0.031 0.000 1.326 108 K HN 0.189 nan 8.250 nan 0.000 0.460 109 D N 1.231 121.642 120.400 0.017 0.000 2.358 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.258 109 D C -0.590 175.723 176.300 0.022 0.000 1.223 109 D CA 0.379 54.390 54.000 0.019 0.000 0.886 109 D CB 0.568 41.376 40.800 0.013 0.000 1.120 109 D HN 0.454 nan 8.370 nan 0.000 0.482 110 R N 4.186 124.705 120.500 0.031 0.000 2.583 110 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 110 R C -0.604 175.729 176.300 0.055 0.000 1.288 110 R CA -0.370 55.751 56.100 0.035 0.000 1.415 110 R CB 0.061 30.381 30.300 0.034 0.000 1.331 110 R HN 0.392 nan 8.270 nan 0.000 0.719 111 I N 1.528 122.129 120.570 0.051 0.000 2.365 111 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 111 I C 0.102 176.263 176.117 0.074 0.000 1.004 111 I CA -0.426 60.918 61.300 0.074 0.000 1.311 111 I CB 1.735 39.765 38.000 0.051 0.000 1.401 111 I HN 0.299 nan 8.210 nan 0.000 0.491 112 A N 6.343 129.253 122.820 0.149 0.000 2.318 112 A HA 0.507 4.826 4.320 -0.000 0.000 0.317 112 A C -0.536 177.161 177.584 0.187 0.000 1.159 112 A CA -0.494 51.627 52.037 0.141 0.000 0.799 112 A CB 0.947 20.110 19.000 0.270 0.000 1.194 112 A HN 0.755 nan 8.150 nan 0.000 0.479 113 E N 2.471 122.645 120.200 -0.043 0.000 2.155 113 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 113 E C -1.818 174.678 176.600 -0.174 0.000 0.886 113 E CA -0.312 56.082 56.400 -0.009 0.000 0.752 113 E CB 0.824 30.511 29.700 -0.023 0.000 1.133 113 E HN 0.632 nan 8.360 nan 0.000 0.414 114 Y N 1.605 121.989 120.300 0.141 0.000 2.409 114 Y HA 0.395 4.944 4.550 -0.000 0.000 0.339 114 Y C 0.309 176.251 175.900 0.071 0.000 1.033 114 Y CA -0.616 57.555 58.100 0.118 0.000 1.094 114 Y CB 2.305 40.877 38.460 0.187 0.000 1.210 114 Y HN 0.337 nan 8.280 nan 0.000 0.456 115 S N 2.868 118.681 115.700 0.188 0.000 2.513 115 S HA 0.722 5.192 4.470 -0.000 0.000 0.299 115 S C -1.824 172.845 174.600 0.115 0.000 1.087 115 S CA -0.563 57.705 58.200 0.113 0.000 1.012 115 S CB 0.774 64.012 63.200 0.062 0.000 1.044 115 S HN 0.559 nan 8.310 nan 0.000 0.485 116 L N 4.655 125.928 121.223 0.083 0.000 2.406 116 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 116 L C -0.861 176.038 176.870 0.048 0.000 0.980 116 L CA -0.300 54.580 54.840 0.067 0.000 0.831 116 L CB 1.445 43.540 42.059 0.059 0.000 1.253 116 L HN 0.613 nan 8.230 nan 0.000 0.406 117 K N 5.255 125.682 120.400 0.045 0.000 2.412 117 K HA 0.340 4.660 4.320 -0.000 0.000 0.281 117 K C -0.681 175.943 176.600 0.041 0.000 1.027 117 K CA -0.026 56.284 56.287 0.039 0.000 0.989 117 K CB 0.501 33.023 32.500 0.036 0.000 0.935 117 K HN 0.569 nan 8.250 nan 0.000 0.475 118 L N 2.894 124.142 121.223 0.042 0.000 2.418 118 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 118 L C 0.006 176.908 176.870 0.054 0.000 1.143 118 L CA -0.720 54.150 54.840 0.051 0.000 0.809 118 L CB 0.790 42.882 42.059 0.053 0.000 1.124 118 L HN 0.517 nan 8.230 nan 0.000 0.456 119 M N 2.464 122.102 119.600 0.065 0.000 2.528 119 M HA 0.311 4.791 4.480 -0.000 0.000 0.321 119 M C -1.382 174.963 176.300 0.075 0.000 1.153 119 M CA -1.110 54.228 55.300 0.063 0.000 0.951 119 M CB 1.587 34.224 32.600 0.062 0.000 1.705 119 M HN 0.473 nan 8.290 nan 0.000 0.451 120 D N 5.130 125.571 120.400 0.068 0.000 2.349 120 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 120 D C -0.728 175.615 176.300 0.071 0.000 1.071 120 D CA -0.340 53.706 54.000 0.077 0.000 0.832 120 D CB 0.439 41.281 40.800 0.070 0.000 1.086 120 D HN 0.556 nan 8.370 nan 0.000 0.504 121 I N -1.373 119.247 120.570 0.083 0.000 2.493 121 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 121 I C -0.182 175.981 176.117 0.076 0.000 0.998 121 I CA -0.594 60.742 61.300 0.061 0.000 1.137 121 I CB 1.418 39.449 38.000 0.052 0.000 1.310 121 I HN 0.347 nan 8.210 nan 0.000 0.445 122 D N 2.637 123.058 120.400 0.035 0.000 2.798 122 D HA -0.088 4.552 4.640 -0.000 0.000 0.237 122 D C -0.060 176.179 176.300 -0.102 0.000 1.092 122 D CA 1.068 55.051 54.000 -0.028 0.000 0.727 122 D CB -0.539 40.263 40.800 0.003 0.000 1.087 122 D HN 0.934 nan 8.370 nan 0.000 0.437 123 A N -0.241 122.428 122.820 -0.251 0.000 2.793 123 A HA 0.674 4.994 4.320 -0.000 0.000 0.236 123 A C 0.901 178.132 177.584 -0.588 0.000 1.242 123 A CA -0.017 51.816 52.037 -0.340 0.000 0.885 123 A CB 0.886 19.731 19.000 -0.258 0.000 1.436 123 A HN -0.008 nan 8.150 nan 0.000 0.483 124 D N -1.311 118.774 120.400 -0.526 0.000 2.463 124 D HA 0.121 4.761 4.640 -0.000 0.000 0.237 124 D C -0.398 175.635 176.300 -0.446 0.000 1.013 124 D CA 0.623 54.375 54.000 -0.413 0.000 0.910 124 D CB -0.151 40.550 40.800 -0.165 0.000 1.080 124 D HN 0.375 nan 8.370 nan 0.000 0.498 125 F N 0.382 120.342 119.950 0.017 0.000 3.027 125 F HA -0.196 4.331 4.527 -0.000 0.000 0.276 125 F C 0.238 176.044 175.800 0.010 0.000 0.967 125 F CA -0.467 57.543 58.000 0.017 0.000 0.929 125 F CB -2.483 36.530 39.000 0.021 0.000 0.873 125 F HN 0.008 nan 8.300 nan 0.000 0.787 126 L N 1.961 123.234 121.223 0.084 0.000 2.382 126 L HA 0.197 4.537 4.340 -0.000 0.000 0.259 126 L C 0.717 177.605 176.870 0.029 0.000 1.291 126 L CA 0.309 55.169 54.840 0.034 0.000 1.176 126 L CB -0.261 41.787 42.059 -0.018 0.000 1.373 126 L HN 0.089 nan 8.230 nan 0.000 0.426 127 K N 4.747 125.182 120.400 0.058 0.000 2.231 127 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 127 K C -0.779 175.828 176.600 0.011 0.000 1.105 127 K CA 0.015 56.329 56.287 0.044 0.000 0.931 127 K CB 0.429 32.971 32.500 0.071 0.000 1.296 127 K HN 0.470 nan 8.250 nan 0.000 0.446 128 I N 3.635 124.184 120.570 -0.035 0.000 2.498 128 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 128 I C -0.452 175.624 176.117 -0.069 0.000 1.032 128 I CA -0.595 60.673 61.300 -0.053 0.000 1.073 128 I CB 1.806 39.763 38.000 -0.072 0.000 1.251 128 I HN 0.587 nan 8.210 nan 0.000 0.426 129 E N 6.801 126.986 120.200 -0.025 0.000 2.401 129 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 129 E C -1.979 174.628 176.600 0.010 0.000 1.039 129 E CA -0.707 55.699 56.400 0.009 0.000 0.814 129 E CB 2.569 32.299 29.700 0.050 0.000 1.275 129 E HN 0.383 nan 8.360 nan 0.000 0.448 130 E N 1.293 121.505 120.200 0.020 0.000 2.369 130 E HA 0.515 4.865 4.350 -0.000 0.000 0.270 130 E C -0.391 176.204 176.600 -0.008 0.000 0.909 130 E CA -0.903 55.527 56.400 0.050 0.000 0.775 130 E CB 2.083 31.843 29.700 0.101 0.000 1.270 130 E HN 0.465 nan 8.360 nan 0.000 0.445 131 L N 0.979 122.160 121.223 -0.070 0.000 2.448 131 L HA 0.266 4.606 4.340 -0.000 0.000 0.258 131 L C 0.555 177.229 176.870 -0.326 0.000 1.104 131 L CA -0.705 53.967 54.840 -0.280 0.000 0.800 131 L CB 0.579 42.333 42.059 -0.508 0.000 1.241 131 L HN 0.164 nan 8.230 nan 0.000 0.472 132 Q N 1.019 120.630 119.800 -0.315 0.000 2.360 132 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 132 Q C -1.527 174.308 176.000 -0.275 0.000 0.975 132 Q CA -0.168 55.517 55.803 -0.197 0.000 0.912 132 Q CB 1.076 29.752 28.738 -0.104 0.000 1.212 132 Q HN 0.322 nan 8.270 nan 0.000 0.452 133 Y N 1.452 121.742 120.300 -0.018 0.000 2.320 133 Y HA 0.065 4.615 4.550 -0.000 0.000 0.334 133 Y C 1.301 177.184 175.900 -0.028 0.000 1.055 133 Y CA -0.538 57.547 58.100 -0.025 0.000 1.143 133 Y CB 1.020 39.449 38.460 -0.050 0.000 1.193 133 Y HN 0.519 nan 8.280 nan 0.000 0.477 134 D N 0.847 121.316 120.400 0.115 0.000 2.117 134 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 134 D C -0.053 176.273 176.300 0.044 0.000 0.987 134 D CA 1.393 55.427 54.000 0.057 0.000 0.829 134 D CB 0.200 41.026 40.800 0.044 0.000 0.961 134 D HN 0.357 nan 8.370 nan 0.000 0.460 135 S N -1.578 114.149 115.700 0.044 0.000 2.546 135 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 135 S C -0.386 174.183 174.600 -0.052 0.000 1.121 135 S CA -0.927 57.268 58.200 -0.008 0.000 0.887 135 S CB 2.689 65.872 63.200 -0.028 0.000 1.094 135 S HN 0.178 nan 8.310 nan 0.000 0.474 136 T N 0.651 115.153 114.554 -0.086 0.000 2.886 136 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 136 T C -0.912 173.699 174.700 -0.148 0.000 1.012 136 T CA -0.784 61.219 62.100 -0.161 0.000 0.982 136 T CB 0.549 69.314 68.868 -0.172 0.000 1.018 136 T HN 0.690 nan 8.240 nan 0.000 0.451 137 L N 0.808 121.917 121.223 -0.191 0.000 2.376 137 L HA 1.013 5.353 4.340 -0.000 0.000 0.258 137 L C -0.641 176.120 176.870 -0.183 0.000 1.013 137 L CA -1.016 53.732 54.840 -0.153 0.000 0.822 137 L CB 2.401 44.389 42.059 -0.119 0.000 1.388 137 L HN 0.851 nan 8.230 nan 0.000 0.413 138 S N 1.868 117.487 115.700 -0.135 0.000 2.547 138 S HA 0.895 5.365 4.470 -0.000 0.000 0.281 138 S C -0.810 173.740 174.600 -0.083 0.000 1.118 138 S CA -0.685 57.431 58.200 -0.140 0.000 0.947 138 S CB 1.635 64.757 63.200 -0.130 0.000 1.053 138 S HN 1.171 nan 8.310 nan 0.000 0.482 139 L N -1.760 119.422 121.223 -0.069 0.000 2.479 139 L HA 0.823 5.163 4.340 -0.000 0.000 0.255 139 L C -3.320 173.565 176.870 0.025 0.000 1.026 139 L CA -2.768 52.076 54.840 0.006 0.000 0.842 139 L CB 1.232 43.335 42.059 0.074 0.000 1.444 139 L HN 0.294 nan 8.230 nan 0.000 0.409 140 P HA 0.021 nan 4.420 nan 0.000 0.261 140 P C 0.576 177.957 177.300 0.136 0.000 1.173 140 P CA 0.389 63.542 63.100 0.088 0.000 0.760 140 P CB 0.909 32.664 31.700 0.092 0.000 0.783 141 S N 1.987 117.790 115.700 0.172 0.000 2.382 141 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 141 S C 1.844 176.584 174.600 0.234 0.000 1.027 141 S CA 1.562 59.938 58.200 0.294 0.000 0.991 141 S CB -1.306 62.149 63.200 0.425 0.000 0.823 141 S HN 0.525 nan 8.310 nan 0.000 0.469 142 S N 1.586 117.367 115.700 0.135 0.000 2.423 142 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 142 S C 1.867 176.492 174.600 0.042 0.000 1.014 142 S CA 0.933 59.172 58.200 0.066 0.000 0.965 142 S CB -0.505 62.719 63.200 0.041 0.000 0.785 142 S HN 0.718 nan 8.310 nan 0.000 0.495 143 E N 0.474 120.719 120.200 0.074 0.000 2.046 143 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 143 E C 1.777 178.396 176.600 0.032 0.000 0.982 143 E CA 1.056 57.488 56.400 0.054 0.000 0.800 143 E CB -0.349 29.405 29.700 0.091 0.000 0.756 143 E HN 0.538 nan 8.360 nan 0.000 0.449 144 F N 0.886 120.793 119.950 -0.071 0.000 2.216 144 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 144 F C 2.346 178.054 175.800 -0.153 0.000 1.085 144 F CA 1.495 59.405 58.000 -0.149 0.000 1.326 144 F CB -0.516 38.446 39.000 -0.063 0.000 1.027 144 F HN 0.010 nan 8.300 nan 0.000 0.497 145 S N -0.057 115.534 115.700 -0.181 0.000 2.355 145 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 145 S C 2.292 176.725 174.600 -0.280 0.000 1.031 145 S CA 1.257 59.293 58.200 -0.272 0.000 0.993 145 S CB -0.410 62.727 63.200 -0.105 0.000 0.859 145 S HN 0.437 nan 8.310 nan 0.000 0.453 146 K N 0.492 120.782 120.400 -0.184 0.000 2.057 146 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 146 K C 2.059 178.535 176.600 -0.206 0.000 1.049 146 K CA 1.371 57.563 56.287 -0.158 0.000 0.931 146 K CB -0.334 32.108 32.500 -0.097 0.000 0.714 146 K HN 0.419 nan 8.250 nan 0.000 0.440 147 I N 0.566 120.972 120.570 -0.273 0.000 2.163 147 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 147 I C 2.231 178.130 176.117 -0.363 0.000 1.085 147 I CA 1.059 62.160 61.300 -0.332 0.000 1.347 147 I CB -0.135 37.555 38.000 -0.516 0.000 1.044 147 I HN -0.022 nan 8.210 nan 0.000 0.408 148 V N 0.463 120.074 119.914 -0.505 0.000 2.307 148 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 148 V C 2.523 178.452 176.094 -0.275 0.000 1.045 148 V CA 1.734 63.767 62.300 -0.446 0.000 1.024 148 V CB -0.682 30.743 31.823 -0.663 0.000 0.651 148 V HN 0.343 nan 8.190 nan 0.000 0.449 149 R N -0.169 120.180 120.500 -0.253 0.000 2.081 149 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 149 R C 2.073 178.295 176.300 -0.130 0.000 1.131 149 R CA 1.802 57.798 56.100 -0.173 0.000 0.960 149 R CB -0.358 29.850 30.300 -0.153 0.000 0.856 149 R HN 0.543 nan 8.270 nan 0.000 0.436 150 D N 0.571 120.894 120.400 -0.128 0.000 2.077 150 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 150 D C 1.974 178.231 176.300 -0.071 0.000 0.986 150 D CA 1.038 54.984 54.000 -0.089 0.000 0.829 150 D CB -0.279 40.471 40.800 -0.083 0.000 0.983 150 D HN 0.133 nan 8.370 nan 0.000 0.453 151 L N 0.725 121.903 121.223 -0.076 0.000 2.187 151 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 151 L C 2.303 179.150 176.870 -0.037 0.000 1.100 151 L CA 0.723 55.539 54.840 -0.039 0.000 0.765 151 L CB -0.333 41.716 42.059 -0.017 0.000 0.904 151 L HN -0.063 nan 8.230 nan 0.000 0.437 152 S N -0.514 115.148 115.700 -0.064 0.000 2.469 152 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 152 S C 1.832 176.404 174.600 -0.047 0.000 0.998 152 S CA 1.010 59.175 58.200 -0.059 0.000 0.957 152 S CB -0.140 63.007 63.200 -0.088 0.000 0.764 152 S HN 0.521 nan 8.310 nan 0.000 0.514 153 Q N 0.125 119.898 119.800 -0.045 0.000 2.378 153 Q HA 0.148 4.488 4.340 -0.000 0.000 0.205 153 Q C 1.707 177.692 176.000 -0.025 0.000 0.954 153 Q CA 0.674 56.455 55.803 -0.036 0.000 0.901 153 Q CB -0.082 28.634 28.738 -0.036 0.000 0.981 153 Q HN 0.487 nan 8.270 nan 0.000 0.483 154 L N -1.108 120.104 121.223 -0.019 0.000 2.298 154 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 154 L C 0.868 177.736 176.870 -0.004 0.000 1.084 154 L CA 0.082 54.917 54.840 -0.009 0.000 0.816 154 L CB 0.648 42.706 42.059 -0.002 0.000 0.967 154 L HN -0.064 nan 8.230 nan 0.000 0.460 155 S N -1.777 113.920 115.700 -0.004 0.000 2.565 155 S HA 0.208 4.678 4.470 -0.000 0.000 0.269 155 S C -0.607 173.994 174.600 0.002 0.000 1.153 155 S CA -0.642 57.560 58.200 0.003 0.000 0.835 155 S CB 1.495 64.703 63.200 0.014 0.000 1.122 155 S HN 0.021 nan 8.310 nan 0.000 0.462 156 D N 1.343 121.747 120.400 0.005 0.000 2.347 156 D HA 0.196 4.836 4.640 -0.000 0.000 0.215 156 D C -0.025 176.295 176.300 0.032 0.000 0.976 156 D CA 0.831 54.836 54.000 0.007 0.000 0.884 156 D CB 0.232 41.035 40.800 0.006 0.000 0.915 156 D HN 0.325 nan 8.370 nan 0.000 0.526 157 S N 0.019 115.742 115.700 0.038 0.000 2.502 157 S HA 0.552 5.022 4.470 -0.000 0.000 0.304 157 S C -0.012 174.634 174.600 0.076 0.000 1.097 157 S CA -0.674 57.561 58.200 0.059 0.000 1.045 157 S CB 2.151 65.372 63.200 0.034 0.000 1.019 157 S HN -0.019 nan 8.310 nan 0.000 0.481 158 I N 2.775 123.423 120.570 0.130 0.000 2.433 158 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 158 I C -0.422 175.826 176.117 0.218 0.000 1.001 158 I CA -0.692 60.711 61.300 0.172 0.000 1.119 158 I CB 1.855 39.971 38.000 0.194 0.000 1.289 158 I HN 0.483 nan 8.210 nan 0.000 0.438 159 N N 6.054 124.859 118.700 0.174 0.000 2.438 159 N HA 0.548 5.288 4.740 -0.000 0.000 0.282 159 N C -1.120 174.496 175.510 0.177 0.000 1.037 159 N CA -0.289 52.838 53.050 0.128 0.000 0.942 159 N CB 1.146 39.667 38.487 0.057 0.000 1.136 159 N HN 0.394 nan 8.380 nan 0.000 0.481 160 I N 3.500 124.174 120.570 0.173 0.000 2.362 160 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 160 I C -0.443 175.654 176.117 -0.034 0.000 0.994 160 I CA -0.370 60.962 61.300 0.053 0.000 1.158 160 I CB 1.193 39.312 38.000 0.198 0.000 1.315 160 I HN 0.309 nan 8.210 nan 0.000 0.451 161 M N 7.608 127.131 119.600 -0.128 0.000 2.190 161 M HA 0.538 5.018 4.480 -0.000 0.000 0.312 161 M C -0.904 175.326 176.300 -0.117 0.000 0.990 161 M CA -0.419 54.828 55.300 -0.089 0.000 0.927 161 M CB 2.399 34.964 32.600 -0.058 0.000 1.571 161 M HN 0.407 nan 8.290 nan 0.000 0.427 162 I N 3.305 123.828 120.570 -0.079 0.000 2.355 162 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 162 I C 0.588 176.680 176.117 -0.041 0.000 0.999 162 I CA -0.306 60.951 61.300 -0.072 0.000 1.163 162 I CB 1.826 39.785 38.000 -0.069 0.000 1.316 162 I HN 0.741 nan 8.210 nan 0.000 0.454 163 T N 2.163 116.696 114.554 -0.035 0.000 2.797 163 T HA 0.357 4.707 4.350 -0.000 0.000 0.267 163 T C 0.009 174.699 174.700 -0.016 0.000 0.986 163 T CA -0.927 61.161 62.100 -0.021 0.000 0.999 163 T CB 1.071 69.929 68.868 -0.016 0.000 1.508 163 T HN 0.396 nan 8.240 nan 0.000 0.595 164 K N 1.094 121.489 120.400 -0.009 0.000 2.412 164 K HA 0.037 4.357 4.320 -0.000 0.000 0.284 164 K C -0.127 176.472 176.600 -0.002 0.000 1.046 164 K CA 0.419 56.703 56.287 -0.005 0.000 0.999 164 K CB -0.262 32.237 32.500 -0.002 0.000 0.941 164 K HN 0.788 nan 8.250 nan 0.000 0.474 165 E N 1.067 121.267 120.200 0.000 0.000 2.660 165 E HA -0.221 4.129 4.350 -0.000 0.000 0.260 165 E C -1.118 175.489 176.600 0.012 0.000 1.122 165 E CA 0.955 57.361 56.400 0.009 0.000 0.755 165 E CB -0.969 28.741 29.700 0.016 0.000 1.345 165 E HN 0.609 nan 8.360 nan 0.000 0.421 166 T N 0.224 114.777 114.554 -0.002 0.000 3.071 166 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 166 T C -0.278 174.400 174.700 -0.036 0.000 1.042 166 T CA -0.624 61.472 62.100 -0.005 0.000 1.028 166 T CB 1.222 70.086 68.868 -0.005 0.000 1.068 166 T HN 0.091 nan 8.240 nan 0.000 0.451 167 I N 2.830 123.376 120.570 -0.040 0.000 2.362 167 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 167 I C -0.010 176.005 176.117 -0.169 0.000 0.994 167 I CA -0.652 60.567 61.300 -0.135 0.000 1.158 167 I CB 1.538 39.477 38.000 -0.101 0.000 1.315 167 I HN 0.287 nan 8.210 nan 0.000 0.451 168 K N 7.001 127.224 120.400 -0.295 0.000 2.545 168 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 168 K C -1.746 174.674 176.600 -0.300 0.000 0.948 168 K CA -0.511 55.670 56.287 -0.177 0.000 0.827 168 K CB 1.181 33.640 32.500 -0.068 0.000 1.128 168 K HN 0.342 nan 8.250 nan 0.000 0.429 169 F N 3.425 123.425 119.950 0.084 0.000 2.404 169 F HA 0.395 4.922 4.527 -0.000 0.000 0.354 169 F C -0.128 175.712 175.800 0.067 0.000 1.122 169 F CA -0.825 57.233 58.000 0.097 0.000 1.080 169 F CB 1.743 40.809 39.000 0.110 0.000 1.131 169 F HN 0.002 nan 8.300 nan 0.000 0.471 170 V N 2.731 122.771 119.914 0.210 0.000 2.588 170 V HA 0.868 4.988 4.120 -0.000 0.000 0.304 170 V C -0.407 175.755 176.094 0.112 0.000 1.042 170 V CA -0.893 61.484 62.300 0.128 0.000 0.877 170 V CB 1.600 33.468 31.823 0.074 0.000 0.996 170 V HN 0.902 nan 8.190 nan 0.000 0.425 171 A N 2.876 125.744 122.820 0.081 0.000 2.401 171 A HA 0.868 5.188 4.320 -0.000 0.000 0.310 171 A C -1.229 176.378 177.584 0.037 0.000 1.075 171 A CA -0.477 51.594 52.037 0.057 0.000 0.746 171 A CB 1.726 20.753 19.000 0.045 0.000 1.277 171 A HN 0.773 nan 8.150 nan 0.000 0.425 172 D N 0.382 120.799 120.400 0.028 0.000 2.936 172 D HA 0.602 5.242 4.640 -0.000 0.000 0.238 172 D C -0.195 176.113 176.300 0.013 0.000 1.248 172 D CA 0.332 54.344 54.000 0.019 0.000 0.903 172 D CB 2.211 43.022 40.800 0.018 0.000 1.544 172 D HN 0.911 nan 8.370 nan 0.000 0.543 173 G N 2.089 110.895 108.800 0.009 0.000 2.815 173 G HA2 0.208 4.168 3.960 -0.000 0.000 0.305 173 G HA3 0.208 4.168 3.960 -0.000 0.000 0.305 173 G C 0.190 175.092 174.900 0.003 0.000 1.277 173 G CA -0.282 44.821 45.100 0.005 0.000 0.795 173 G HN 0.325 nan 8.290 nan 0.000 0.528 174 D N -0.357 120.044 120.400 0.001 0.000 2.084 174 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 174 D C 2.602 178.901 176.300 -0.001 0.000 0.990 174 D CA 1.097 55.097 54.000 -0.000 0.000 0.826 174 D CB -0.130 40.669 40.800 -0.002 0.000 0.971 174 D HN 0.330 nan 8.370 nan 0.000 0.453 175 I N 0.402 120.970 120.570 -0.002 0.000 2.091 175 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 175 I C 1.689 177.805 176.117 -0.001 0.000 1.046 175 I CA 1.807 63.105 61.300 -0.003 0.000 1.306 175 I CB -0.427 37.570 38.000 -0.005 0.000 1.018 175 I HN 0.191 nan 8.210 nan 0.000 0.404 176 G N -1.198 107.603 108.800 0.001 0.000 2.367 176 G HA2 0.372 4.332 3.960 -0.000 0.000 0.272 176 G HA3 0.372 4.332 3.960 -0.000 0.000 0.272 176 G C -1.250 173.654 174.900 0.006 0.000 1.271 176 G CA -0.048 45.054 45.100 0.003 0.000 0.893 176 G HN 0.392 nan 8.290 nan 0.000 0.485 177 S N -1.529 114.176 115.700 0.009 0.000 2.726 177 S HA 0.941 5.411 4.470 -0.000 0.000 0.308 177 S C -0.044 174.566 174.600 0.017 0.000 1.115 177 S CA 0.094 58.303 58.200 0.015 0.000 0.965 177 S CB 2.016 65.226 63.200 0.017 0.000 1.145 177 S HN 2.344 nan 8.310 nan 0.000 0.532 178 G N -0.153 108.662 108.800 0.026 0.000 2.753 178 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 178 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 178 G C -1.531 173.400 174.900 0.052 0.000 1.430 178 G CA -0.629 44.489 45.100 0.031 0.000 1.040 178 G HN 0.760 nan 8.290 nan 0.000 0.530 179 S N 0.024 115.758 115.700 0.056 0.000 2.672 179 S HA 0.584 5.054 4.470 -0.000 0.000 0.291 179 S C -0.403 174.256 174.600 0.097 0.000 1.145 179 S CA -0.505 57.743 58.200 0.080 0.000 1.013 179 S CB 1.832 65.068 63.200 0.059 0.000 1.017 179 S HN 0.637 nan 8.310 nan 0.000 0.487 180 V N 4.741 124.753 119.914 0.162 0.000 2.398 180 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 180 V C -0.483 175.746 176.094 0.224 0.000 1.026 180 V CA -0.502 61.910 62.300 0.186 0.000 0.868 180 V CB 1.158 33.098 31.823 0.196 0.000 0.982 180 V HN 0.790 nan 8.190 nan 0.000 0.443 181 I N 6.511 127.169 120.570 0.147 0.000 2.389 181 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 181 I C -0.359 175.829 176.117 0.118 0.000 0.999 181 I CA -0.384 60.984 61.300 0.114 0.000 1.129 181 I CB 1.518 39.555 38.000 0.062 0.000 1.288 181 I HN 0.591 nan 8.210 nan 0.000 0.444 182 I N 2.958 123.613 120.570 0.140 0.000 2.509 182 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 182 I C -0.948 175.234 176.117 0.108 0.000 1.020 182 I CA -0.810 60.574 61.300 0.140 0.000 1.088 182 I CB 1.842 39.971 38.000 0.215 0.000 1.267 182 I HN 0.415 nan 8.210 nan 0.000 0.430 183 K N 4.982 125.445 120.400 0.104 0.000 2.156 183 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 183 K C -2.599 174.104 176.600 0.172 0.000 0.950 183 K CA -1.707 54.640 56.287 0.100 0.000 0.849 183 K CB 1.811 34.351 32.500 0.067 0.000 1.100 183 K HN 0.382 nan 8.250 nan 0.000 0.434 184 P HA -0.043 nan 4.420 nan 0.000 0.262 184 P C -1.041 176.408 177.300 0.248 0.000 1.182 184 P CA 0.380 63.567 63.100 0.144 0.000 0.761 184 P CB 0.088 31.827 31.700 0.065 0.000 0.795 185 F N 1.038 120.998 119.950 0.016 0.000 2.693 185 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 185 F C -2.095 173.716 175.800 0.019 0.000 1.129 185 F CA -1.247 56.764 58.000 0.018 0.000 0.948 185 F CB 1.046 40.060 39.000 0.024 0.000 1.315 185 F HN 0.023 nan 8.300 nan 0.000 0.447 186 V N 1.819 121.633 119.914 -0.166 0.000 2.531 186 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 186 V C -1.480 174.595 176.094 -0.033 0.000 1.034 186 V CA -0.415 61.713 62.300 -0.287 0.000 0.865 186 V CB 1.750 33.490 31.823 -0.138 0.000 0.995 186 V HN 0.823 nan 8.190 nan 0.000 0.424 187 D N 4.695 125.061 120.400 -0.056 0.000 2.373 187 D HA 0.319 4.959 4.640 -0.000 0.000 0.227 187 D C 0.985 177.300 176.300 0.025 0.000 1.091 187 D CA -0.450 53.636 54.000 0.145 0.000 0.840 187 D CB 1.230 42.242 40.800 0.352 0.000 1.060 187 D HN 0.317 nan 8.370 nan 0.000 0.502 188 M N 2.130 121.732 119.600 0.002 0.000 2.279 188 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 188 M C 1.258 177.499 176.300 -0.098 0.000 1.062 188 M CA 1.349 56.624 55.300 -0.041 0.000 1.099 188 M CB -0.446 32.137 32.600 -0.028 0.000 1.394 188 M HN 0.566 nan 8.290 nan 0.000 0.426 189 E N -1.295 118.794 120.200 -0.186 0.000 2.318 189 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 189 E C -0.215 176.020 176.600 -0.609 0.000 0.998 189 E CA 0.464 56.615 56.400 -0.414 0.000 0.859 189 E CB 0.244 29.617 29.700 -0.545 0.000 0.812 189 E HN 0.621 nan 8.360 nan 0.000 0.492 190 H N -1.349 117.739 119.070 0.031 0.000 2.429 190 H HA 0.161 4.717 4.556 -0.000 0.000 0.231 190 H C -2.225 173.104 175.328 0.001 0.000 1.416 190 H CA -1.626 54.438 56.048 0.028 0.000 1.443 190 H CB 0.844 30.639 29.762 0.054 0.000 1.591 190 H HN 0.034 nan 8.280 nan 0.000 0.507 191 P HA -0.134 nan 4.420 nan 0.000 0.228 191 P C 1.252 178.535 177.300 -0.028 0.000 1.151 191 P CA 0.893 63.977 63.100 -0.026 0.000 0.770 191 P CB 0.513 32.193 31.700 -0.032 0.000 0.786 192 E N -1.052 119.162 120.200 0.024 0.000 2.427 192 E HA -0.043 4.306 4.350 -0.000 0.000 0.196 192 E C 1.530 178.144 176.600 0.022 0.000 1.028 192 E CA 1.161 57.574 56.400 0.022 0.000 0.864 192 E CB -0.745 28.982 29.700 0.045 0.000 0.813 192 E HN 0.386 nan 8.360 nan 0.000 0.514 193 T N -2.495 112.080 114.554 0.036 0.000 3.107 193 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 193 T C 1.038 175.708 174.700 -0.050 0.000 1.096 193 T CA -0.267 61.878 62.100 0.075 0.000 1.012 193 T CB 0.204 69.187 68.868 0.192 0.000 0.977 193 T HN -0.223 nan 8.240 nan 0.000 0.527 194 S N 1.244 116.791 115.700 -0.254 0.000 2.585 194 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 194 S C 0.011 174.400 174.600 -0.351 0.000 1.339 194 S CA -0.474 57.366 58.200 -0.600 0.000 1.028 194 S CB 0.297 63.234 63.200 -0.438 0.000 0.906 194 S HN 0.418 nan 8.310 nan 0.000 0.528 195 I N 2.668 122.996 120.570 -0.402 0.000 2.382 195 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 195 I C -0.232 175.831 176.117 -0.090 0.000 1.002 195 I CA -0.417 60.835 61.300 -0.081 0.000 1.135 195 I CB 1.360 39.452 38.000 0.153 0.000 1.288 195 I HN 0.367 nan 8.210 nan 0.000 0.448 196 K N 5.991 126.345 120.400 -0.075 0.000 2.221 196 K HA 0.743 5.063 4.320 -0.000 0.000 0.258 196 K C -1.420 175.149 176.600 -0.052 0.000 0.944 196 K CA -0.789 55.456 56.287 -0.070 0.000 0.823 196 K CB 2.603 35.051 32.500 -0.086 0.000 1.113 196 K HN 0.269 nan 8.250 nan 0.000 0.431 197 L N 1.815 123.014 121.223 -0.040 0.000 2.431 197 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 197 L C -1.708 175.140 176.870 -0.037 0.000 0.978 197 L CA -0.333 54.483 54.840 -0.040 0.000 0.822 197 L CB 2.121 44.166 42.059 -0.023 0.000 1.310 197 L HN 0.608 nan 8.230 nan 0.000 0.409 198 E N 4.467 124.640 120.200 -0.044 0.000 2.216 198 E HA 0.556 4.906 4.350 -0.000 0.000 0.260 198 E C -1.522 175.061 176.600 -0.028 0.000 0.880 198 E CA -0.179 56.201 56.400 -0.033 0.000 0.765 198 E CB 1.442 31.120 29.700 -0.037 0.000 1.174 198 E HN 0.698 nan 8.360 nan 0.000 0.417 199 M N 4.253 123.842 119.600 -0.018 0.000 2.253 199 M HA 0.379 4.859 4.480 -0.000 0.000 0.314 199 M C -0.854 175.443 176.300 -0.006 0.000 1.019 199 M CA -0.414 54.878 55.300 -0.013 0.000 0.932 199 M CB 1.325 33.917 32.600 -0.014 0.000 1.606 199 M HN 0.447 nan 8.290 nan 0.000 0.430 200 D N 2.246 122.646 120.400 0.000 0.000 2.379 200 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 200 D C -0.338 175.963 176.300 0.001 0.000 1.006 200 D CA 0.776 54.777 54.000 0.002 0.000 0.893 200 D CB 0.570 41.374 40.800 0.006 0.000 1.019 200 D HN 0.711 nan 8.370 nan 0.000 0.503 201 Q N -0.859 118.942 119.800 0.002 0.000 2.594 201 Q HA 0.449 4.789 4.340 -0.000 0.000 0.278 201 Q C -3.205 172.795 176.000 0.001 0.000 0.961 201 Q CA -1.755 54.048 55.803 0.001 0.000 0.844 201 Q CB 1.587 30.326 28.738 0.002 0.000 1.475 201 Q HN -0.286 nan 8.270 nan 0.000 0.389 202 P HA 0.111 nan 4.420 nan 0.000 0.269 202 P C -0.995 176.306 177.300 0.001 0.000 1.217 202 P CA -0.168 62.929 63.100 -0.005 0.000 0.783 202 P CB 0.568 32.265 31.700 -0.005 0.000 0.898 203 V N 1.845 121.757 119.914 -0.003 0.000 2.733 203 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 203 V C -0.849 175.243 176.094 -0.004 0.000 1.084 203 V CA -0.235 62.069 62.300 0.007 0.000 0.905 203 V CB 2.118 33.952 31.823 0.019 0.000 1.010 203 V HN 0.469 nan 8.190 nan 0.000 0.424 204 D N 4.739 125.138 120.400 -0.002 0.000 2.438 204 D HA 0.542 5.182 4.640 -0.000 0.000 0.257 204 D C -0.942 175.326 176.300 -0.053 0.000 1.148 204 D CA 0.007 53.995 54.000 -0.020 0.000 0.902 204 D CB 0.675 41.467 40.800 -0.014 0.000 1.062 204 D HN 0.371 nan 8.370 nan 0.000 0.518 205 L N 1.860 123.034 121.223 -0.082 0.000 2.333 205 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 205 L C -0.144 176.504 176.870 -0.369 0.000 1.010 205 L CA -0.751 53.925 54.840 -0.273 0.000 0.818 205 L CB 2.450 44.330 42.059 -0.299 0.000 1.306 205 L HN 0.204 nan 8.230 nan 0.000 0.430 206 T N 1.137 115.320 114.554 -0.618 0.000 2.840 206 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 206 T C -0.856 173.483 174.700 -0.601 0.000 0.991 206 T CA -0.413 61.439 62.100 -0.412 0.000 0.964 206 T CB 0.920 69.648 68.868 -0.234 0.000 0.954 206 T HN 0.081 nan 8.240 nan 0.000 0.438 207 F N 0.844 120.814 119.950 0.034 0.000 2.546 207 F HA 0.641 5.168 4.527 -0.000 0.000 0.320 207 F C 1.080 176.930 175.800 0.083 0.000 1.076 207 F CA -1.066 56.971 58.000 0.060 0.000 0.928 207 F CB 1.391 40.468 39.000 0.127 0.000 1.189 207 F HN 0.702 nan 8.300 nan 0.000 0.465 208 G N 0.609 109.615 108.800 0.342 0.000 2.334 208 G HA2 0.374 4.334 3.960 -0.000 0.000 0.261 208 G HA3 0.374 4.334 3.960 -0.000 0.000 0.261 208 G C 0.652 175.700 174.900 0.247 0.000 1.257 208 G CA 0.106 45.397 45.100 0.319 0.000 0.935 208 G HN 0.963 nan 8.290 nan 0.000 0.480 209 A N 3.085 125.969 122.820 0.107 0.000 2.015 209 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 209 A C 2.222 179.769 177.584 -0.061 0.000 1.163 209 A CA 1.770 53.818 52.037 0.019 0.000 0.646 209 A CB -0.264 18.730 19.000 -0.009 0.000 0.806 209 A HN 0.707 nan 8.150 nan 0.000 0.448 210 K N -1.142 119.186 120.400 -0.120 0.000 2.044 210 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 210 K C 1.691 178.096 176.600 -0.325 0.000 1.049 210 K CA 2.197 58.312 56.287 -0.285 0.000 0.927 210 K CB -0.382 31.838 32.500 -0.467 0.000 0.713 210 K HN 0.556 nan 8.250 nan 0.000 0.443 211 Y N 0.775 121.042 120.300 -0.054 0.000 2.286 211 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 211 Y C 2.145 177.923 175.900 -0.204 0.000 1.124 211 Y CA 0.717 58.765 58.100 -0.086 0.000 1.178 211 Y CB -0.176 38.270 38.460 -0.024 0.000 1.010 211 Y HN -0.034 nan 8.280 nan 0.000 0.536 212 L N -0.592 120.587 121.223 -0.073 0.000 2.141 212 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 212 L C 2.111 178.802 176.870 -0.297 0.000 1.094 212 L CA 1.052 55.731 54.840 -0.268 0.000 0.763 212 L CB -0.623 41.301 42.059 -0.226 0.000 0.908 212 L HN 0.293 nan 8.230 nan 0.000 0.437 213 L N -0.492 120.597 121.223 -0.223 0.000 2.131 213 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 213 L C 2.158 178.899 176.870 -0.215 0.000 1.092 213 L CA 1.073 55.784 54.840 -0.215 0.000 0.759 213 L CB -0.473 41.485 42.059 -0.169 0.000 0.903 213 L HN 0.280 nan 8.230 nan 0.000 0.435 214 D N 0.020 120.294 120.400 -0.209 0.000 2.103 214 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 214 D C 2.309 178.387 176.300 -0.371 0.000 0.978 214 D CA 1.081 54.959 54.000 -0.203 0.000 0.829 214 D CB -0.056 40.677 40.800 -0.112 0.000 0.981 214 D HN 0.230 nan 8.370 nan 0.000 0.464 215 I N 1.727 121.966 120.570 -0.551 0.000 2.194 215 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 215 I C 2.334 178.138 176.117 -0.522 0.000 1.093 215 I CA 0.995 61.709 61.300 -0.976 0.000 1.355 215 I CB -0.424 37.023 38.000 -0.921 0.000 1.046 215 I HN 0.082 nan 8.210 nan 0.000 0.413 216 I N -1.502 118.891 120.570 -0.295 0.000 3.241 216 I HA -0.147 4.023 4.170 -0.000 0.000 0.280 216 I C 1.889 177.886 176.117 -0.201 0.000 1.320 216 I CA 1.108 62.336 61.300 -0.120 0.000 1.413 216 I CB -0.509 37.350 38.000 -0.235 0.000 1.060 216 I HN 0.080 nan 8.210 nan 0.000 0.500 217 K N 1.797 122.043 120.400 -0.257 0.000 2.365 217 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 217 K C 2.007 178.424 176.600 -0.306 0.000 1.045 217 K CA 0.881 57.037 56.287 -0.218 0.000 0.962 217 K CB -0.220 32.196 32.500 -0.139 0.000 0.759 217 K HN 0.560 nan 8.250 nan 0.000 0.469 218 G N 0.129 108.602 108.800 -0.545 0.000 2.708 218 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.210 218 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.210 218 G C 1.122 175.200 174.900 -1.369 0.000 1.141 218 G CA 0.205 44.691 45.100 -1.023 0.000 0.788 218 G HN 0.135 nan 8.290 nan 0.000 0.531 219 S N 1.020 116.275 115.700 -0.741 0.000 2.399 219 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 219 S C 2.763 177.267 174.600 -0.161 0.000 1.022 219 S CA 1.557 59.585 58.200 -0.287 0.000 0.983 219 S CB -0.218 62.927 63.200 -0.092 0.000 0.803 219 S HN 0.703 nan 8.310 nan 0.000 0.480 220 S N 1.787 117.386 115.700 -0.169 0.000 2.399 220 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 220 S C 1.766 176.337 174.600 -0.048 0.000 1.022 220 S CA 0.674 58.825 58.200 -0.082 0.000 0.983 220 S CB -0.589 62.567 63.200 -0.072 0.000 0.803 220 S HN 0.421 nan 8.310 nan 0.000 0.480 221 L N 0.440 121.616 121.223 -0.080 0.000 2.044 221 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 221 L C 1.482 178.398 176.870 0.078 0.000 1.075 221 L CA 0.963 55.808 54.840 0.009 0.000 0.747 221 L CB -0.344 41.731 42.059 0.028 0.000 0.903 221 L HN 0.385 nan 8.230 nan 0.000 0.435 222 S N -1.132 114.646 115.700 0.130 0.000 2.548 222 S HA 0.187 4.657 4.470 -0.000 0.000 0.286 222 S C -0.041 174.670 174.600 0.185 0.000 1.098 222 S CA -0.775 57.538 58.200 0.190 0.000 0.930 222 S CB 1.523 64.896 63.200 0.288 0.000 1.070 222 S HN 0.333 nan 8.310 nan 0.000 0.480 223 D N 2.219 122.697 120.400 0.130 0.000 2.355 223 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 223 D C 0.264 176.635 176.300 0.119 0.000 1.004 223 D CA 0.335 54.402 54.000 0.111 0.000 0.880 223 D CB 0.097 40.941 40.800 0.074 0.000 0.911 223 D HN 0.329 nan 8.370 nan 0.000 0.528 224 R N -0.111 120.465 120.500 0.128 0.000 2.686 224 R HA 0.602 4.942 4.340 -0.000 0.000 0.286 224 R C -1.444 174.878 176.300 0.036 0.000 0.969 224 R CA -0.965 55.176 56.100 0.069 0.000 0.898 224 R CB 3.214 33.524 30.300 0.016 0.000 1.183 224 R HN -0.047 nan 8.270 nan 0.000 0.456 225 V N 1.420 121.277 119.914 -0.096 0.000 2.495 225 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 225 V C -0.336 175.534 176.094 -0.374 0.000 1.031 225 V CA -0.359 61.701 62.300 -0.400 0.000 0.871 225 V CB 1.789 33.274 31.823 -0.565 0.000 0.988 225 V HN 0.884 nan 8.190 nan 0.000 0.432 226 G N 6.565 115.114 108.800 -0.419 0.000 2.332 226 G HA2 0.665 4.625 3.960 -0.000 0.000 0.310 226 G HA3 0.665 4.625 3.960 -0.000 0.000 0.310 226 G C -0.911 173.694 174.900 -0.491 0.000 1.123 226 G CA -0.523 44.351 45.100 -0.376 0.000 0.873 226 G HN 0.748 nan 8.290 nan 0.000 0.460 227 I N 2.221 122.496 120.570 -0.491 0.000 2.439 227 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 227 I C -0.220 175.556 176.117 -0.569 0.000 1.021 227 I CA -0.727 60.185 61.300 -0.647 0.000 1.091 227 I CB 1.986 39.604 38.000 -0.636 0.000 1.242 227 I HN 0.327 nan 8.210 nan 0.000 0.439 228 R N 7.103 127.177 120.500 -0.711 0.000 2.494 228 R HA 0.812 5.152 4.340 -0.000 0.000 0.305 228 R C -1.342 174.654 176.300 -0.506 0.000 0.959 228 R CA -0.855 54.821 56.100 -0.706 0.000 0.864 228 R CB 2.165 31.705 30.300 -1.266 0.000 1.159 228 R HN 0.485 nan 8.270 nan 0.000 0.446 229 L N 0.858 122.007 121.223 -0.122 0.000 2.401 229 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 229 L C -0.313 176.705 176.870 0.247 0.000 0.991 229 L CA -0.697 54.200 54.840 0.095 0.000 0.818 229 L CB 2.426 44.505 42.059 0.033 0.000 1.321 229 L HN 0.535 nan 8.230 nan 0.000 0.413 230 S N -0.944 114.906 115.700 0.250 0.000 2.570 230 S HA 0.294 4.764 4.470 -0.000 0.000 0.286 230 S C 0.670 175.347 174.600 0.128 0.000 1.099 230 S CA -0.283 58.005 58.200 0.146 0.000 0.913 230 S CB 2.060 65.290 63.200 0.051 0.000 1.085 230 S HN 0.799 nan 8.310 nan 0.000 0.480 231 S N 1.696 117.448 115.700 0.086 0.000 2.368 231 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 231 S C 0.532 175.215 174.600 0.139 0.000 1.030 231 S CA 1.036 59.294 58.200 0.096 0.000 0.999 231 S CB -0.231 63.000 63.200 0.052 0.000 0.844 231 S HN 0.728 nan 8.310 nan 0.000 0.459 232 E N 0.748 120.997 120.200 0.082 0.000 3.646 232 E HA 0.686 5.036 4.350 -0.000 0.000 0.211 232 E C -0.623 176.013 176.600 0.060 0.000 1.034 232 E CA -0.139 56.291 56.400 0.051 0.000 1.341 232 E CB 1.335 31.003 29.700 -0.052 0.000 1.202 232 E HN 0.600 nan 8.360 nan 0.000 0.447 233 A N 0.779 123.680 122.820 0.135 0.000 2.587 233 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 233 A C -2.836 174.887 177.584 0.231 0.000 1.087 233 A CA -1.595 50.513 52.037 0.118 0.000 0.692 233 A CB 0.989 19.980 19.000 -0.014 0.000 1.291 233 A HN 0.006 nan 8.150 nan 0.000 0.407 234 P HA 0.439 nan 4.420 nan 0.000 0.272 234 P C -0.195 177.335 177.300 0.383 0.000 1.223 234 P CA 0.092 63.390 63.100 0.329 0.000 0.784 234 P CB 0.774 32.675 31.700 0.334 0.000 0.923 235 A N 2.406 125.427 122.820 0.334 0.000 2.371 235 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 235 A C -0.584 176.928 177.584 -0.121 0.000 1.089 235 A CA -0.160 51.922 52.037 0.076 0.000 0.794 235 A CB -0.282 18.668 19.000 -0.083 0.000 1.029 235 A HN 0.568 nan 8.150 nan 0.000 0.488 236 L N 2.302 123.225 121.223 -0.500 0.000 2.319 236 L HA 0.736 5.076 4.340 -0.000 0.000 0.281 236 L C -1.613 174.750 176.870 -0.846 0.000 1.005 236 L CA -0.251 54.179 54.840 -0.682 0.000 0.828 236 L CB 0.496 42.122 42.059 -0.722 0.000 1.227 236 L HN 0.488 nan 8.230 nan 0.000 0.415 237 F N 3.929 123.629 119.950 -0.417 0.000 2.444 237 F HA 0.613 5.140 4.527 -0.000 0.000 0.342 237 F C 0.123 175.722 175.800 -0.335 0.000 1.121 237 F CA -0.332 57.442 58.000 -0.376 0.000 0.997 237 F CB 1.670 40.532 39.000 -0.230 0.000 1.130 237 F HN 0.498 nan 8.300 nan 0.000 0.454 238 Q N 3.817 123.398 119.800 -0.365 0.000 2.285 238 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 238 Q C -1.986 173.775 176.000 -0.397 0.000 1.030 238 Q CA -0.580 55.044 55.803 -0.299 0.000 0.788 238 Q CB 1.505 30.036 28.738 -0.345 0.000 1.266 238 Q HN 0.589 nan 8.270 nan 0.000 0.438 239 F N 2.094 122.092 119.950 0.080 0.000 2.427 239 F HA 0.356 4.883 4.527 -0.000 0.000 0.346 239 F C -0.147 175.719 175.800 0.110 0.000 1.120 239 F CA -0.791 57.264 58.000 0.091 0.000 1.033 239 F CB 1.417 40.494 39.000 0.128 0.000 1.126 239 F HN 0.395 nan 8.300 nan 0.000 0.462 240 D N 4.415 124.952 120.400 0.229 0.000 2.313 240 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 240 D C 0.085 176.485 176.300 0.165 0.000 1.142 240 D CA -0.128 53.985 54.000 0.188 0.000 0.847 240 D CB 1.156 42.025 40.800 0.115 0.000 1.082 240 D HN 0.297 nan 8.370 nan 0.000 0.480 241 L N 1.766 123.081 121.223 0.153 0.000 2.472 241 L HA 0.259 4.599 4.340 -0.000 0.000 0.260 241 L C 0.714 177.619 176.870 0.059 0.000 1.209 241 L CA -0.241 54.653 54.840 0.090 0.000 0.817 241 L CB 0.303 42.396 42.059 0.055 0.000 1.106 241 L HN 0.027 nan 8.230 nan 0.000 0.479 242 K N 1.008 121.426 120.400 0.031 0.000 2.499 242 K HA 0.277 4.597 4.320 -0.000 0.000 0.215 242 K C -0.751 175.843 176.600 -0.009 0.000 1.041 242 K CA -0.185 56.114 56.287 0.019 0.000 1.031 242 K CB 1.178 33.694 32.500 0.027 0.000 1.479 242 K HN 0.627 nan 8.250 nan 0.000 0.518 243 S N 0.068 115.750 115.700 -0.030 0.000 2.689 243 S HA 0.944 5.414 4.470 -0.000 0.000 0.306 243 S C 0.236 174.800 174.600 -0.059 0.000 1.104 243 S CA -0.243 57.947 58.200 -0.017 0.000 0.973 243 S CB 1.951 65.148 63.200 -0.005 0.000 1.121 243 S HN 0.673 nan 8.310 nan 0.000 0.523 244 G N -0.007 108.766 108.800 -0.045 0.000 2.371 244 G HA2 0.385 4.345 3.960 -0.000 0.000 0.663 244 G HA3 0.385 4.345 3.960 -0.000 0.000 0.663 244 G C -1.261 173.620 174.900 -0.031 0.000 1.311 244 G CA -0.382 44.614 45.100 -0.173 0.000 0.985 244 G HN 1.888 nan 8.290 nan 0.000 0.566 245 F N -2.042 117.940 119.950 0.054 0.000 2.662 245 F HA 0.878 5.405 4.527 -0.000 0.000 0.312 245 F C -1.122 174.725 175.800 0.079 0.000 1.113 245 F CA -1.829 56.210 58.000 0.065 0.000 0.951 245 F CB 1.653 40.673 39.000 0.032 0.000 1.344 245 F HN 0.846 nan 8.300 nan 0.000 0.462 246 L N 2.124 123.584 121.223 0.395 0.000 2.333 246 L HA 0.622 4.962 4.340 -0.000 0.000 0.280 246 L C -1.124 175.813 176.870 0.113 0.000 1.004 246 L CA -0.204 54.764 54.840 0.214 0.000 0.820 246 L CB 1.837 43.977 42.059 0.135 0.000 1.247 246 L HN 0.801 nan 8.230 nan 0.000 0.416 247 Q N 4.051 123.776 119.800 -0.125 0.000 2.365 247 Q HA 0.582 4.922 4.340 -0.000 0.000 0.269 247 Q C -1.750 173.932 176.000 -0.530 0.000 1.061 247 Q CA -0.483 55.165 55.803 -0.257 0.000 0.816 247 Q CB 2.680 31.273 28.738 -0.242 0.000 1.325 247 Q HN 0.577 nan 8.270 nan 0.000 0.446 248 F N 1.368 121.202 119.950 -0.192 0.000 2.529 248 F HA 0.499 5.026 4.527 -0.000 0.000 0.320 248 F C -0.820 174.853 175.800 -0.211 0.000 1.118 248 F CA -0.603 57.354 58.000 -0.072 0.000 0.915 248 F CB 1.175 40.200 39.000 0.041 0.000 1.161 248 F HN 0.393 nan 8.300 nan 0.000 0.445 249 F N 4.323 124.427 119.950 0.257 0.000 2.402 249 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 249 F C -0.663 175.256 175.800 0.199 0.000 1.123 249 F CA -0.842 57.277 58.000 0.198 0.000 1.021 249 F CB 1.525 40.598 39.000 0.122 0.000 1.160 249 F HN 0.183 nan 8.300 nan 0.000 0.451 250 L N 3.443 124.885 121.223 0.366 0.000 2.346 250 L HA 0.821 5.161 4.340 -0.000 0.000 0.276 250 L C -0.385 176.660 176.870 0.292 0.000 1.006 250 L CA -0.749 54.252 54.840 0.268 0.000 0.817 250 L CB 1.526 43.739 42.059 0.257 0.000 1.272 250 L HN 0.641 nan 8.230 nan 0.000 0.421 251 A N 6.526 129.441 122.820 0.158 0.000 2.320 251 A HA 0.740 5.060 4.320 -0.000 0.000 0.287 251 A C -2.419 175.209 177.584 0.073 0.000 1.181 251 A CA -1.074 51.047 52.037 0.139 0.000 0.831 251 A CB -0.436 18.613 19.000 0.081 0.000 1.102 251 A HN 0.602 nan 8.150 nan 0.000 0.513 252 P HA 0.325 nan 4.420 nan 0.000 0.282 252 P C -0.806 176.088 177.300 -0.676 0.000 1.287 252 P CA -0.582 62.198 63.100 -0.532 0.000 0.792 252 P CB 0.540 31.712 31.700 -0.880 0.000 1.163 253 K N 0.521 120.525 120.400 -0.661 0.000 2.234 253 K HA 0.426 4.746 4.320 -0.000 0.000 0.277 253 K C -0.604 175.688 176.600 -0.513 0.000 1.038 253 K CA -0.144 55.886 56.287 -0.428 0.000 0.888 253 K CB 0.254 32.624 32.500 -0.217 0.000 1.091 253 K HN 0.303 nan 8.250 nan 0.000 0.467 254 F N 1.287 121.212 119.950 -0.042 0.000 2.585 254 F HA 0.371 4.898 4.527 -0.000 0.000 0.350 254 F C 0.933 176.719 175.800 -0.023 0.000 1.074 254 F CA -0.611 57.367 58.000 -0.037 0.000 1.032 254 F CB 0.667 39.651 39.000 -0.028 0.000 1.330 254 F HN 0.627 nan 8.300 nan 0.000 0.495 255 N N 0.000 118.835 118.700 0.224 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.113 53.050 0.105 0.000 0.885 255 N CB 0.000 38.535 38.487 0.080 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667