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 3o6k_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWFCQT PEKRLEWVAS DATA SEQUENCE ISSGGSYTYY PDSVKGRFTI SRDNARNTLY LQMNSLRSED TALYYcARDY DATA SEQUENCE DYGVDYWGQG TSVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.551 176.600 -0.082 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 3.709 123.467 119.914 -0.261 0.000 2.409 2 V HA 0.104 4.224 4.120 -0.000 0.000 0.270 2 V C 0.090 176.042 176.094 -0.237 0.000 1.019 2 V CA 0.839 62.873 62.300 -0.443 0.000 1.066 2 V CB -0.034 30.965 31.823 -1.375 0.000 1.021 2 V HN 0.139 nan 8.190 nan 0.000 0.476 3 K N 5.475 125.865 120.400 -0.016 0.000 2.378 3 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 3 K C -1.520 175.124 176.600 0.072 0.000 0.931 3 K CA -0.773 55.526 56.287 0.020 0.000 0.794 3 K CB 1.697 34.206 32.500 0.016 0.000 1.181 3 K HN 0.567 nan 8.250 nan 0.000 0.425 4 L N 4.371 125.633 121.223 0.065 0.000 2.446 4 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 4 L C -1.323 175.585 176.870 0.063 0.000 0.975 4 L CA -1.033 53.846 54.840 0.065 0.000 0.848 4 L CB 2.068 44.175 42.059 0.080 0.000 1.225 4 L HN 0.322 nan 8.230 nan 0.000 0.410 5 V N 2.422 122.354 119.914 0.031 0.000 2.357 5 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 5 V C -0.231 175.894 176.094 0.052 0.000 1.015 5 V CA -0.700 61.627 62.300 0.045 0.000 0.827 5 V CB 1.612 33.449 31.823 0.024 0.000 1.018 5 V HN 0.651 nan 8.190 nan 0.000 0.432 6 E N 2.643 122.903 120.200 0.100 0.000 2.373 6 E HA 0.644 4.994 4.350 -0.000 0.000 0.263 6 E C 0.239 176.914 176.600 0.126 0.000 1.073 6 E CA -0.083 56.412 56.400 0.159 0.000 0.894 6 E CB 1.214 31.071 29.700 0.262 0.000 1.008 6 E HN 0.814 nan 8.360 nan 0.000 0.420 7 S N -0.165 115.617 115.700 0.137 0.000 2.671 7 S HA 0.761 5.231 4.470 -0.000 0.000 0.277 7 S C 0.572 175.214 174.600 0.071 0.000 1.165 7 S CA -0.414 57.836 58.200 0.084 0.000 0.822 7 S CB 1.685 64.919 63.200 0.055 0.000 1.150 7 S HN 0.966 nan 8.310 nan 0.000 0.479 8 G N -0.542 108.275 108.800 0.028 0.000 2.184 8 G HA2 0.063 4.023 3.960 -0.000 0.000 0.206 8 G HA3 0.063 4.023 3.960 -0.000 0.000 0.206 8 G C 0.633 175.508 174.900 -0.042 0.000 0.995 8 G CA 0.025 45.121 45.100 -0.006 0.000 0.651 8 G HN 1.508 nan 8.290 nan 0.000 0.511 9 G N -0.169 108.615 108.800 -0.026 0.000 2.594 9 G HA2 0.715 4.675 3.960 -0.000 0.000 0.243 9 G HA3 0.715 4.675 3.960 -0.000 0.000 0.243 9 G C 0.593 175.472 174.900 -0.034 0.000 1.229 9 G CA 0.917 45.995 45.100 -0.037 0.000 0.843 9 G HN 1.655 nan 8.290 nan 0.000 0.578 10 G N -0.900 107.880 108.800 -0.033 0.000 2.325 10 G HA2 0.476 4.436 3.960 -0.000 0.000 0.295 10 G HA3 0.476 4.436 3.960 -0.000 0.000 0.295 10 G C -1.665 173.227 174.900 -0.014 0.000 1.274 10 G CA -0.662 44.420 45.100 -0.030 0.000 0.857 10 G HN 1.134 nan 8.290 nan 0.000 0.499 11 L N 0.647 121.869 121.223 -0.002 0.000 2.290 11 L HA 0.776 5.116 4.340 -0.000 0.000 0.284 11 L C -0.347 176.553 176.870 0.049 0.000 1.078 11 L CA -0.397 54.471 54.840 0.047 0.000 0.815 11 L CB 1.116 43.220 42.059 0.075 0.000 1.162 11 L HN 0.472 nan 8.230 nan 0.000 0.435 12 V N 4.885 124.836 119.914 0.062 0.000 2.841 12 V HA 0.446 4.565 4.120 -0.000 0.000 0.310 12 V C -0.150 175.977 176.094 0.056 0.000 1.090 12 V CA -1.113 61.208 62.300 0.035 0.000 0.930 12 V CB 2.153 33.972 31.823 -0.006 0.000 1.014 12 V HN 0.694 nan 8.190 nan 0.000 0.425 13 K N 3.258 123.682 120.400 0.039 0.000 2.202 13 K HA 0.375 4.694 4.320 -0.000 0.000 0.264 13 K C -2.546 174.073 176.600 0.032 0.000 1.010 13 K CA -1.401 54.909 56.287 0.038 0.000 0.940 13 K CB 0.591 33.105 32.500 0.024 0.000 0.983 13 K HN 0.376 nan 8.250 nan 0.000 0.475 14 P HA -0.009 nan 4.420 nan 0.000 0.268 14 P C 0.393 177.705 177.300 0.021 0.000 1.204 14 P CA 0.588 63.706 63.100 0.031 0.000 0.768 14 P CB 0.678 32.393 31.700 0.026 0.000 0.842 15 G N 1.583 110.396 108.800 0.023 0.000 2.199 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 15 G C 0.636 175.538 174.900 0.005 0.000 0.982 15 G CA -0.043 45.065 45.100 0.014 0.000 0.632 15 G HN 0.880 nan 8.290 nan 0.000 0.529 16 G N -0.625 108.176 108.800 0.001 0.000 2.525 16 G HA2 0.636 4.596 3.960 -0.000 0.000 0.287 16 G HA3 0.636 4.596 3.960 -0.000 0.000 0.287 16 G C -0.100 174.778 174.900 -0.037 0.000 1.350 16 G CA 0.620 45.711 45.100 -0.016 0.000 1.039 16 G HN 0.908 nan 8.290 nan 0.000 0.513 17 S N -1.447 114.217 115.700 -0.061 0.000 2.568 17 S HA 0.708 5.178 4.470 -0.000 0.000 0.293 17 S C -1.390 173.132 174.600 -0.129 0.000 1.089 17 S CA -0.344 57.795 58.200 -0.102 0.000 0.945 17 S CB 1.837 64.983 63.200 -0.090 0.000 1.077 17 S HN 0.540 nan 8.310 nan 0.000 0.485 18 L N 2.043 123.148 121.223 -0.197 0.000 2.506 18 L HA 0.598 4.938 4.340 -0.000 0.000 0.257 18 L C -1.354 175.365 176.870 -0.252 0.000 0.964 18 L CA -0.361 54.359 54.840 -0.200 0.000 0.836 18 L CB 2.022 43.949 42.059 -0.220 0.000 1.384 18 L HN 0.649 nan 8.230 nan 0.000 0.410 19 K N 3.797 124.082 120.400 -0.192 0.000 2.358 19 K HA 0.711 5.031 4.320 -0.000 0.000 0.260 19 K C -1.539 174.977 176.600 -0.140 0.000 0.956 19 K CA -0.520 55.659 56.287 -0.179 0.000 0.834 19 K CB 0.990 33.422 32.500 -0.114 0.000 1.102 19 K HN 0.651 nan 8.250 nan 0.000 0.431 20 L N 2.483 123.579 121.223 -0.212 0.000 2.375 20 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 20 L C 0.065 177.017 176.870 0.138 0.000 1.058 20 L CA -0.802 53.960 54.840 -0.131 0.000 0.803 20 L CB 1.768 43.569 42.059 -0.430 0.000 1.212 20 L HN 0.755 nan 8.230 nan 0.000 0.451 21 S N -0.075 115.774 115.700 0.248 0.000 2.570 21 S HA 0.585 5.055 4.470 -0.000 0.000 0.286 21 S C -1.017 173.740 174.600 0.261 0.000 1.099 21 S CA -0.829 57.522 58.200 0.251 0.000 0.913 21 S CB 1.941 65.257 63.200 0.193 0.000 1.085 21 S HN 0.718 nan 8.310 nan 0.000 0.480 22 c N 2.499 121.141 118.600 0.069 0.000 2.381 22 c HA 0.826 5.395 4.570 -0.000 0.000 0.328 22 c C 0.243 174.222 174.090 -0.185 0.000 1.190 22 c CA -0.105 56.203 56.329 -0.036 0.000 1.369 22 c CB -0.427 41.968 42.510 -0.192 0.000 2.029 22 c HN 1.196 nan 8.230 nan 0.000 0.448 23 A N 4.887 127.618 122.820 -0.148 0.000 2.276 23 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 23 A C 0.312 177.761 177.584 -0.226 0.000 1.235 23 A CA 0.140 52.042 52.037 -0.224 0.000 0.867 23 A CB 0.405 19.321 19.000 -0.139 0.000 1.137 23 A HN 1.718 nan 8.150 nan 0.000 0.527 24 A N 2.645 125.223 122.820 -0.404 0.000 2.312 24 A HA 0.853 5.173 4.320 -0.000 0.000 0.328 24 A C 0.275 177.665 177.584 -0.323 0.000 1.158 24 A CA 0.158 52.014 52.037 -0.301 0.000 0.821 24 A CB 0.694 19.443 19.000 -0.419 0.000 1.170 24 A HN 2.121 nan 8.150 nan 0.000 0.490 25 S N -0.172 115.435 115.700 -0.155 0.000 2.565 25 S HA 0.688 5.158 4.470 -0.000 0.000 0.269 25 S C 0.232 174.834 174.600 0.003 0.000 1.153 25 S CA 0.197 58.311 58.200 -0.143 0.000 0.835 25 S CB 1.025 64.168 63.200 -0.095 0.000 1.122 25 S HN 2.639 nan 8.310 nan 0.000 0.462 26 G N 0.336 109.127 108.800 -0.015 0.000 2.141 26 G HA2 0.006 3.966 3.960 -0.000 0.000 0.231 26 G HA3 0.006 3.966 3.960 -0.000 0.000 0.231 26 G C -0.208 174.791 174.900 0.164 0.000 0.984 26 G CA 0.454 45.589 45.100 0.058 0.000 0.660 26 G HN 2.128 nan 8.290 nan 0.000 0.525 27 F N -3.248 116.661 119.950 -0.068 0.000 2.770 27 F HA 0.734 5.260 4.527 -0.000 0.000 0.313 27 F C -0.217 175.621 175.800 0.062 0.000 1.154 27 F CA -1.155 56.821 58.000 -0.039 0.000 0.923 27 F CB 0.740 39.640 39.000 -0.167 0.000 1.301 27 F HN 0.727 nan 8.300 nan 0.000 0.449 28 A N 2.579 125.507 122.820 0.180 0.000 2.990 28 A HA 0.305 4.625 4.320 -0.000 0.000 0.282 28 A C 0.784 178.440 177.584 0.120 0.000 1.688 28 A CA -0.377 51.709 52.037 0.081 0.000 1.391 28 A CB -1.493 17.571 19.000 0.106 0.000 1.112 28 A HN 0.900 nan 8.150 nan 0.000 0.588 29 F N 3.000 122.669 119.950 -0.469 0.000 2.063 29 F HA -0.389 4.138 4.527 -0.000 0.000 0.296 29 F C 2.621 178.426 175.800 0.008 0.000 1.093 29 F CA 2.903 60.680 58.000 -0.371 0.000 1.229 29 F CB -0.374 38.358 39.000 -0.448 0.000 0.971 29 F HN 0.549 nan 8.300 nan 0.000 0.491 30 S N -1.533 114.155 115.700 -0.020 0.000 2.507 30 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 30 S C 1.822 176.341 174.600 -0.135 0.000 0.988 30 S CA 1.075 59.203 58.200 -0.119 0.000 0.944 30 S CB -0.673 62.525 63.200 -0.004 0.000 0.762 30 S HN 0.350 nan 8.310 nan 0.000 0.526 31 S N 0.186 115.816 115.700 -0.117 0.000 2.603 31 S HA 0.279 4.749 4.470 -0.000 0.000 0.220 31 S C -0.563 173.768 174.600 -0.448 0.000 0.967 31 S CA -0.064 57.965 58.200 -0.286 0.000 0.920 31 S CB -0.227 62.736 63.200 -0.395 0.000 0.773 31 S HN 0.665 nan 8.310 nan 0.000 0.529 32 Y N 1.287 121.515 120.300 -0.121 0.000 2.462 32 Y HA 0.395 4.944 4.550 -0.000 0.000 0.346 32 Y C -0.175 175.650 175.900 -0.124 0.000 0.976 32 Y CA -1.700 56.345 58.100 -0.092 0.000 1.044 32 Y CB 0.866 39.308 38.460 -0.030 0.000 1.230 32 Y HN -0.069 nan 8.280 nan 0.000 0.455 33 D N 2.894 123.353 120.400 0.098 0.000 2.399 33 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 33 D C -0.228 176.108 176.300 0.060 0.000 1.133 33 D CA 0.526 54.565 54.000 0.064 0.000 0.890 33 D CB 0.681 41.525 40.800 0.073 0.000 1.201 33 D HN 0.296 nan 8.370 nan 0.000 0.432 34 M N 0.473 120.093 119.600 0.033 0.000 2.619 34 M HA 0.424 4.903 4.480 -0.000 0.000 0.297 34 M C -0.454 175.866 176.300 0.033 0.000 1.229 34 M CA -0.708 54.599 55.300 0.013 0.000 0.860 34 M CB 1.940 34.532 32.600 -0.013 0.000 1.741 34 M HN 0.125 nan 8.290 nan 0.000 0.462 35 S N -0.222 115.464 115.700 -0.023 0.000 2.618 35 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 35 S C -2.005 172.529 174.600 -0.109 0.000 1.138 35 S CA -0.677 57.533 58.200 0.018 0.000 0.844 35 S CB 1.805 65.031 63.200 0.043 0.000 1.127 35 S HN 0.611 nan 8.310 nan 0.000 0.474 36 W N 1.044 122.339 121.300 -0.009 0.000 2.666 36 W HA 0.756 5.416 4.660 -0.000 0.000 0.334 36 W C -0.890 175.579 176.519 -0.084 0.000 1.051 36 W CA -0.379 57.020 57.345 0.090 0.000 1.224 36 W CB 0.933 30.486 29.460 0.154 0.000 1.405 36 W HN 0.478 nan 8.180 nan 0.000 0.513 37 F N 1.387 121.626 119.950 0.482 0.000 2.675 37 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 37 F C 0.160 176.205 175.800 0.408 0.000 1.106 37 F CA -0.873 57.379 58.000 0.420 0.000 0.970 37 F CB 1.423 40.678 39.000 0.427 0.000 1.385 37 F HN 0.428 nan 8.300 nan 0.000 0.489 38 C N 0.017 119.596 119.300 0.466 0.000 3.241 38 C HA 0.782 5.241 4.460 -0.000 0.000 0.312 38 C C -1.310 173.818 174.990 0.230 0.000 1.350 38 C CA -0.805 58.281 59.018 0.113 0.000 1.415 38 C CB 1.449 28.826 27.740 -0.605 0.000 1.770 38 C HN 0.907 nan 8.230 nan 0.000 0.466 39 Q N 1.527 121.424 119.800 0.163 0.000 2.325 39 Q HA 0.586 4.925 4.340 -0.000 0.000 0.270 39 Q C 0.246 176.288 176.000 0.070 0.000 1.020 39 Q CA 0.043 55.946 55.803 0.166 0.000 0.785 39 Q CB 1.854 30.740 28.738 0.247 0.000 1.259 39 Q HN 1.011 nan 8.270 nan 0.000 0.452 40 T N 0.826 115.421 114.554 0.068 0.000 2.766 40 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 40 T C -1.845 172.897 174.700 0.070 0.000 1.024 40 T CA -1.224 60.913 62.100 0.061 0.000 1.018 40 T CB 0.551 69.459 68.868 0.067 0.000 1.002 40 T HN 0.447 nan 8.240 nan 0.000 0.532 41 P HA -0.023 nan 4.420 nan 0.000 0.219 41 P C 0.760 178.104 177.300 0.073 0.000 1.146 41 P CA 0.884 64.033 63.100 0.083 0.000 0.808 41 P CB -0.031 31.731 31.700 0.102 0.000 0.779 42 E N -0.627 119.613 120.200 0.067 0.000 2.494 42 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 42 E C 0.177 176.807 176.600 0.050 0.000 1.074 42 E CA 0.090 56.524 56.400 0.057 0.000 0.867 42 E CB -0.641 29.090 29.700 0.053 0.000 0.924 42 E HN 0.153 nan 8.360 nan 0.000 0.502 43 K N 0.034 120.466 120.400 0.053 0.000 3.192 43 K HA -0.238 4.082 4.320 -0.000 0.000 0.278 43 K C -0.356 176.270 176.600 0.043 0.000 1.164 43 K CA 0.317 56.631 56.287 0.045 0.000 0.816 43 K CB -1.365 31.152 32.500 0.030 0.000 1.256 43 K HN 0.136 nan 8.250 nan 0.000 0.497 44 R N 0.698 121.233 120.500 0.057 0.000 2.357 44 R HA 0.410 4.749 4.340 -0.000 0.000 0.296 44 R C 0.212 176.567 176.300 0.091 0.000 1.052 44 R CA -0.480 55.660 56.100 0.066 0.000 0.988 44 R CB 0.644 30.986 30.300 0.070 0.000 1.025 44 R HN 0.086 nan 8.270 nan 0.000 0.469 45 L N 2.703 123.988 121.223 0.103 0.000 2.307 45 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 45 L C -0.042 176.976 176.870 0.246 0.000 1.051 45 L CA -0.149 54.796 54.840 0.175 0.000 0.804 45 L CB 1.306 43.441 42.059 0.128 0.000 1.197 45 L HN 0.545 nan 8.230 nan 0.000 0.431 46 E N 1.324 121.728 120.200 0.340 0.000 2.314 46 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 46 E C -1.718 175.209 176.600 0.545 0.000 0.884 46 E CA -0.819 55.797 56.400 0.359 0.000 0.753 46 E CB 2.392 32.223 29.700 0.218 0.000 1.213 46 E HN 0.410 nan 8.360 nan 0.000 0.432 47 W N 3.398 124.876 121.300 0.296 0.000 2.238 47 W HA 0.274 4.934 4.660 -0.000 0.000 0.321 47 W C -0.341 176.179 176.519 0.001 0.000 1.293 47 W CA -0.072 57.275 57.345 0.004 0.000 1.204 47 W CB 0.784 30.211 29.460 -0.055 0.000 1.167 47 W HN 0.348 nan 8.180 nan 0.000 0.553 48 V N 4.340 123.820 119.914 -0.723 0.000 2.911 48 V HA 0.511 4.631 4.120 -0.000 0.000 0.237 48 V C 0.586 176.177 176.094 -0.839 0.000 1.156 48 V CA 0.840 62.847 62.300 -0.487 0.000 1.180 48 V CB -0.435 31.453 31.823 0.109 0.000 0.932 48 V HN 0.728 nan 8.190 nan 0.000 0.483 49 A N -0.999 121.290 122.820 -0.885 0.000 2.599 49 A HA 0.760 5.080 4.320 -0.000 0.000 0.294 49 A C -0.961 176.652 177.584 0.047 0.000 1.055 49 A CA -0.254 51.513 52.037 -0.452 0.000 0.683 49 A CB 1.674 20.671 19.000 -0.005 0.000 1.278 49 A HN 0.054 nan 8.150 nan 0.000 0.412 50 S N -0.070 115.778 115.700 0.246 0.000 2.569 50 S HA 0.826 5.296 4.470 -0.000 0.000 0.280 50 S C -1.116 173.662 174.600 0.297 0.000 1.111 50 S CA -0.390 58.026 58.200 0.361 0.000 0.887 50 S CB 1.619 65.068 63.200 0.415 0.000 1.095 50 S HN 0.953 nan 8.310 nan 0.000 0.476 51 I N 2.075 122.791 120.570 0.243 0.000 2.722 51 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 51 I C -0.006 176.226 176.117 0.192 0.000 1.161 51 I CA -0.434 60.994 61.300 0.213 0.000 1.032 51 I CB 2.022 40.117 38.000 0.158 0.000 1.244 51 I HN 0.796 nan 8.210 nan 0.000 0.421 52 S N 3.648 119.485 115.700 0.227 0.000 2.589 52 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 52 S C 1.350 175.987 174.600 0.062 0.000 1.342 52 S CA 0.037 58.352 58.200 0.192 0.000 1.005 52 S CB 1.350 64.726 63.200 0.293 0.000 0.909 52 S HN 0.817 nan 8.310 nan 0.000 0.555 53 S N 1.650 117.362 115.700 0.019 0.000 2.380 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 53 S C 1.744 176.298 174.600 -0.075 0.000 1.043 53 S CA 1.202 59.360 58.200 -0.070 0.000 1.038 53 S CB -1.497 61.656 63.200 -0.078 0.000 0.872 53 S HN 1.144 nan 8.310 nan 0.000 0.456 54 G N -0.427 108.354 108.800 -0.032 0.000 2.939 54 G HA2 0.454 4.414 3.960 -0.000 0.000 0.210 54 G HA3 0.454 4.414 3.960 -0.000 0.000 0.210 54 G C 1.042 175.924 174.900 -0.030 0.000 1.160 54 G CA 0.065 45.143 45.100 -0.036 0.000 0.770 54 G HN 1.441 nan 8.290 nan 0.000 0.543 55 G N 0.140 108.931 108.800 -0.015 0.000 2.194 55 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.236 55 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.236 55 G C 1.692 176.569 174.900 -0.039 0.000 0.987 55 G CA 1.135 46.239 45.100 0.007 0.000 0.635 55 G HN 1.156 nan 8.290 nan 0.000 0.520 56 S N -0.790 114.831 115.700 -0.132 0.000 2.356 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.223 56 S C 1.010 175.415 174.600 -0.324 0.000 1.032 56 S CA 1.267 59.289 58.200 -0.296 0.000 1.005 56 S CB -0.185 62.717 63.200 -0.497 0.000 0.867 56 S HN 0.558 nan 8.310 nan 0.000 0.449 57 Y N 3.082 123.359 120.300 -0.039 0.000 2.326 57 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 57 Y C 0.670 176.420 175.900 -0.248 0.000 1.023 57 Y CA -0.876 57.123 58.100 -0.168 0.000 1.143 57 Y CB 1.053 39.450 38.460 -0.106 0.000 1.183 57 Y HN 0.255 nan 8.280 nan 0.000 0.485 58 T N 0.215 114.622 114.554 -0.246 0.000 2.887 58 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 58 T C -1.347 173.020 174.700 -0.554 0.000 1.021 58 T CA -0.939 60.996 62.100 -0.274 0.000 1.000 58 T CB 1.313 70.141 68.868 -0.068 0.000 1.034 58 T HN 0.339 nan 8.240 nan 0.000 0.467 59 Y N 0.017 120.160 120.300 -0.262 0.000 2.492 59 Y HA 0.676 5.226 4.550 -0.000 0.000 0.346 59 Y C -1.219 174.461 175.900 -0.367 0.000 0.997 59 Y CA -1.401 56.660 58.100 -0.066 0.000 1.025 59 Y CB 1.992 40.591 38.460 0.231 0.000 1.263 59 Y HN 0.725 nan 8.280 nan 0.000 0.454 60 Y N 2.356 122.832 120.300 0.293 0.000 2.441 60 Y HA 0.469 5.018 4.550 -0.000 0.000 0.334 60 Y C -2.557 173.327 175.900 -0.026 0.000 1.061 60 Y CA -2.470 55.586 58.100 -0.072 0.000 1.032 60 Y CB 2.101 40.537 38.460 -0.040 0.000 1.266 60 Y HN 0.353 nan 8.280 nan 0.000 0.441 61 P HA 0.083 nan 4.420 nan 0.000 0.274 61 P C -0.096 177.231 177.300 0.044 0.000 1.256 61 P CA -0.023 63.138 63.100 0.101 0.000 0.795 61 P CB 1.466 33.193 31.700 0.045 0.000 1.038 62 D N -0.116 120.322 120.400 0.064 0.000 2.144 62 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 62 D C 2.016 178.288 176.300 -0.047 0.000 0.984 62 D CA 1.864 55.875 54.000 0.018 0.000 0.834 62 D CB -0.627 40.194 40.800 0.035 0.000 0.955 62 D HN 0.452 nan 8.370 nan 0.000 0.465 63 S N -0.110 115.554 115.700 -0.060 0.000 2.420 63 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 63 S C 1.907 176.359 174.600 -0.247 0.000 1.023 63 S CA 1.524 59.655 58.200 -0.114 0.000 0.991 63 S CB -0.363 62.787 63.200 -0.083 0.000 0.792 63 S HN 0.265 nan 8.310 nan 0.000 0.488 64 V N -2.596 117.130 119.914 -0.313 0.000 3.502 64 V HA 0.445 4.564 4.120 -0.000 0.000 0.288 64 V C 0.403 176.278 176.094 -0.364 0.000 1.461 64 V CA -0.424 61.543 62.300 -0.555 0.000 1.029 64 V CB -0.642 30.627 31.823 -0.924 0.000 0.843 64 V HN 0.322 nan 8.190 nan 0.000 0.438 65 K N 1.530 121.800 120.400 -0.217 0.000 2.484 65 K HA 0.370 4.690 4.320 -0.000 0.000 0.280 65 K C 1.338 177.819 176.600 -0.198 0.000 1.013 65 K CA 1.417 57.581 56.287 -0.205 0.000 1.029 65 K CB 0.093 32.555 32.500 -0.064 0.000 0.902 65 K HN 0.920 nan 8.250 nan 0.000 0.481 66 G N 3.926 112.584 108.800 -0.237 0.000 2.253 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 66 G C 0.899 175.736 174.900 -0.106 0.000 0.998 66 G CA 0.481 45.493 45.100 -0.146 0.000 0.621 66 G HN 0.717 nan 8.290 nan 0.000 0.524 67 R N -1.375 119.066 120.500 -0.097 0.000 2.225 67 R HA 0.389 4.729 4.340 -0.000 0.000 0.194 67 R C 0.131 176.589 176.300 0.265 0.000 0.949 67 R CA 0.328 56.467 56.100 0.065 0.000 1.088 67 R CB 0.377 30.715 30.300 0.063 0.000 1.106 67 R HN 0.263 nan 8.270 nan 0.000 0.566 68 F N 1.079 120.897 119.950 -0.219 0.000 2.480 68 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 68 F C 0.137 175.806 175.800 -0.218 0.000 1.091 68 F CA -1.104 56.786 58.000 -0.183 0.000 0.972 68 F CB 2.009 40.937 39.000 -0.120 0.000 1.150 68 F HN -0.280 nan 8.300 nan 0.000 0.467 69 T N 4.304 118.901 114.554 0.073 0.000 2.848 69 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 69 T C -0.621 174.227 174.700 0.246 0.000 0.995 69 T CA -0.460 61.743 62.100 0.173 0.000 0.970 69 T CB 1.820 70.734 68.868 0.077 0.000 0.976 69 T HN 0.518 nan 8.240 nan 0.000 0.441 70 I N 3.195 124.004 120.570 0.399 0.000 2.437 70 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 70 I C -0.170 176.128 176.117 0.301 0.000 0.984 70 I CA -0.049 61.456 61.300 0.341 0.000 1.214 70 I CB 0.921 39.129 38.000 0.347 0.000 1.365 70 I HN 0.850 nan 8.210 nan 0.000 0.469 71 S N 6.918 122.825 115.700 0.345 0.000 2.625 71 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 71 S C -1.085 173.752 174.600 0.396 0.000 1.161 71 S CA -1.057 57.328 58.200 0.308 0.000 0.820 71 S CB 2.108 65.457 63.200 0.248 0.000 1.137 71 S HN 0.874 nan 8.310 nan 0.000 0.470 72 R N -0.075 120.631 120.500 0.343 0.000 2.740 72 R HA 0.688 5.028 4.340 -0.000 0.000 0.273 72 R C -2.212 174.303 176.300 0.359 0.000 0.998 72 R CA -0.705 55.618 56.100 0.372 0.000 0.900 72 R CB 1.478 31.956 30.300 0.296 0.000 1.223 72 R HN 0.571 nan 8.270 nan 0.000 0.466 73 D N 1.252 121.881 120.400 0.383 0.000 2.464 73 D HA 0.214 4.854 4.640 -0.000 0.000 0.243 73 D C -0.204 176.254 176.300 0.264 0.000 1.104 73 D CA -0.568 53.605 54.000 0.289 0.000 0.883 73 D CB 1.078 42.071 40.800 0.321 0.000 1.050 73 D HN 0.503 nan 8.370 nan 0.000 0.524 74 N N 2.256 121.110 118.700 0.256 0.000 2.364 74 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 74 N C 1.547 177.145 175.510 0.146 0.000 1.022 74 N CA 0.949 54.156 53.050 0.262 0.000 0.883 74 N CB 0.041 38.621 38.487 0.155 0.000 0.965 74 N HN 0.535 nan 8.380 nan 0.000 0.438 75 A N 0.534 123.410 122.820 0.094 0.000 1.969 75 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 75 A C 1.962 179.554 177.584 0.013 0.000 1.169 75 A CA 1.024 53.089 52.037 0.046 0.000 0.635 75 A CB -0.076 18.948 19.000 0.040 0.000 0.810 75 A HN 0.182 nan 8.150 nan 0.000 0.445 76 R N -0.847 119.659 120.500 0.010 0.000 2.468 76 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 76 R C -0.395 175.785 176.300 -0.199 0.000 0.963 76 R CA -0.121 55.947 56.100 -0.053 0.000 1.083 76 R CB 0.207 30.510 30.300 0.004 0.000 1.200 76 R HN 0.399 nan 8.270 nan 0.000 0.541 77 N N 1.321 119.858 118.700 -0.271 0.000 2.714 77 N HA -0.146 4.594 4.740 -0.000 0.000 0.252 77 N C -1.214 173.575 175.510 -1.201 0.000 1.014 77 N CA 1.519 54.101 53.050 -0.780 0.000 0.735 77 N CB -0.890 37.259 38.487 -0.563 0.000 0.924 77 N HN 0.159 nan 8.380 nan 0.000 0.540 78 T N 0.426 114.457 114.554 -0.872 0.000 2.921 78 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 78 T C -0.133 174.294 174.700 -0.456 0.000 1.013 78 T CA -0.610 61.089 62.100 -0.668 0.000 0.990 78 T CB 2.351 70.926 68.868 -0.489 0.000 1.023 78 T HN 0.147 nan 8.240 nan 0.000 0.447 79 L N 3.544 124.576 121.223 -0.318 0.000 2.334 79 L HA 0.743 5.082 4.340 -0.000 0.000 0.275 79 L C -1.641 175.140 176.870 -0.148 0.000 1.036 79 L CA -0.365 54.470 54.840 -0.008 0.000 0.807 79 L CB 0.679 42.832 42.059 0.156 0.000 1.231 79 L HN 0.619 nan 8.230 nan 0.000 0.438 80 Y N 3.886 124.471 120.300 0.475 0.000 2.545 80 Y HA 0.669 5.219 4.550 -0.000 0.000 0.348 80 Y C -1.012 175.057 175.900 0.282 0.000 1.002 80 Y CA -0.887 57.428 58.100 0.359 0.000 1.039 80 Y CB 1.912 40.464 38.460 0.154 0.000 1.271 80 Y HN 0.455 nan 8.280 nan 0.000 0.467 81 L N 2.780 123.985 121.223 -0.031 0.000 2.415 81 L HA 0.504 4.843 4.340 -0.000 0.000 0.268 81 L C -1.071 175.567 176.870 -0.387 0.000 0.984 81 L CA -0.662 53.902 54.840 -0.461 0.000 0.853 81 L CB 1.438 42.635 42.059 -1.436 0.000 1.215 81 L HN 0.654 nan 8.230 nan 0.000 0.419 82 Q N 4.933 124.591 119.800 -0.237 0.000 2.294 82 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 82 Q C -1.362 174.392 176.000 -0.411 0.000 0.955 82 Q CA 0.493 56.145 55.803 -0.252 0.000 0.936 82 Q CB 0.981 29.639 28.738 -0.132 0.000 1.188 82 Q HN 0.683 nan 8.270 nan 0.000 0.420 83 M N 4.239 123.524 119.600 -0.524 0.000 2.125 83 M HA 0.483 4.963 4.480 -0.000 0.000 0.321 83 M C -0.780 175.317 176.300 -0.339 0.000 0.983 83 M CA -0.667 54.160 55.300 -0.788 0.000 0.934 83 M CB 1.532 33.430 32.600 -1.169 0.000 1.542 83 M HN 0.517 nan 8.290 nan 0.000 0.424 84 N N 0.325 118.955 118.700 -0.117 0.000 2.457 84 N HA 0.447 5.186 4.740 -0.000 0.000 0.290 84 N C -0.333 175.214 175.510 0.062 0.000 1.232 84 N CA -0.489 52.544 53.050 -0.030 0.000 0.852 84 N CB 1.743 40.217 38.487 -0.023 0.000 1.313 84 N HN 0.670 nan 8.380 nan 0.000 0.522 85 S N -0.355 115.365 115.700 0.033 0.000 3.559 85 S HA -0.185 4.285 4.470 -0.000 0.000 0.369 85 S C 0.244 174.896 174.600 0.087 0.000 0.987 85 S CA 0.191 58.420 58.200 0.047 0.000 1.187 85 S CB -1.645 61.577 63.200 0.037 0.000 0.914 85 S HN 0.382 nan 8.310 nan 0.000 0.480 86 L N 0.968 122.241 121.223 0.083 0.000 2.461 86 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 86 L C 1.107 178.033 176.870 0.092 0.000 1.197 86 L CA 0.447 55.358 54.840 0.119 0.000 0.836 86 L CB 0.369 42.461 42.059 0.055 0.000 1.105 86 L HN 0.348 nan 8.230 nan 0.000 0.477 87 R N 0.471 121.036 120.500 0.109 0.000 2.854 87 R HA 0.247 4.587 4.340 -0.000 0.000 0.271 87 R C 0.971 177.328 176.300 0.095 0.000 0.994 87 R CA -0.265 55.883 56.100 0.080 0.000 0.945 87 R CB 1.630 31.967 30.300 0.061 0.000 1.194 87 R HN 0.722 nan 8.270 nan 0.000 0.476 88 S N 0.468 116.214 115.700 0.077 0.000 2.402 88 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 88 S C 1.110 175.770 174.600 0.101 0.000 1.030 88 S CA 1.590 59.842 58.200 0.088 0.000 1.003 88 S CB -0.152 63.087 63.200 0.065 0.000 0.813 88 S HN 0.637 nan 8.310 nan 0.000 0.477 89 E N 1.388 121.641 120.200 0.087 0.000 2.418 89 E HA 0.016 4.365 4.350 -0.000 0.000 0.197 89 E C 1.081 177.754 176.600 0.121 0.000 1.026 89 E CA 0.851 57.303 56.400 0.087 0.000 0.862 89 E CB -0.205 29.532 29.700 0.061 0.000 0.799 89 E HN 0.603 nan 8.360 nan 0.000 0.518 90 D N 0.050 120.548 120.400 0.163 0.000 2.355 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 90 D C -0.080 176.409 176.300 0.315 0.000 1.004 90 D CA 0.383 54.544 54.000 0.269 0.000 0.880 90 D CB -0.069 40.941 40.800 0.350 0.000 0.911 90 D HN 0.021 nan 8.370 nan 0.000 0.528 91 T N 1.607 116.295 114.554 0.223 0.000 2.822 91 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 91 T C 0.293 175.111 174.700 0.195 0.000 0.991 91 T CA 0.208 62.439 62.100 0.219 0.000 1.176 91 T CB 0.524 69.499 68.868 0.177 0.000 0.951 91 T HN 0.179 nan 8.240 nan 0.000 0.526 92 A N 3.284 126.238 122.820 0.223 0.000 2.490 92 A HA 0.614 4.934 4.320 -0.000 0.000 0.292 92 A C -1.861 175.763 177.584 0.067 0.000 1.047 92 A CA -0.919 51.153 52.037 0.059 0.000 0.632 92 A CB 0.750 19.630 19.000 -0.201 0.000 1.323 92 A HN 0.653 nan 8.150 nan 0.000 0.448 93 L N 1.058 122.253 121.223 -0.047 0.000 2.257 93 L HA 0.681 5.021 4.340 -0.000 0.000 0.290 93 L C -1.484 175.272 176.870 -0.189 0.000 1.044 93 L CA -0.205 54.596 54.840 -0.066 0.000 0.810 93 L CB 0.052 42.036 42.059 -0.125 0.000 1.193 93 L HN 0.531 nan 8.230 nan 0.000 0.425 94 Y N 4.898 125.196 120.300 -0.003 0.000 2.313 94 Y HA 0.439 4.989 4.550 -0.000 0.000 0.332 94 Y C -0.736 175.301 175.900 0.228 0.000 1.071 94 Y CA 0.281 58.502 58.100 0.201 0.000 1.169 94 Y CB 0.936 39.507 38.460 0.186 0.000 1.192 94 Y HN 0.452 nan 8.280 nan 0.000 0.487 95 Y N 1.875 122.558 120.300 0.638 0.000 2.409 95 Y HA 0.451 5.000 4.550 -0.000 0.000 0.343 95 Y C 0.112 176.209 175.900 0.327 0.000 0.973 95 Y CA -1.478 56.919 58.100 0.495 0.000 1.064 95 Y CB 1.208 40.019 38.460 0.584 0.000 1.207 95 Y HN 0.749 nan 8.280 nan 0.000 0.452 96 c N 1.082 119.719 118.600 0.061 0.000 2.443 96 c HA 0.996 5.566 4.570 -0.000 0.000 0.369 96 c C 0.140 174.152 174.090 -0.131 0.000 1.241 96 c CA -0.580 55.485 56.329 -0.440 0.000 2.413 96 c CB 0.135 42.059 42.510 -0.977 0.000 2.451 96 c HN 1.016 nan 8.230 nan 0.000 0.595 97 A N 1.972 124.669 122.820 -0.204 0.000 2.574 97 A HA 0.789 5.109 4.320 -0.000 0.000 0.297 97 A C -0.790 176.692 177.584 -0.170 0.000 1.062 97 A CA -0.657 51.213 52.037 -0.279 0.000 0.686 97 A CB 1.109 19.784 19.000 -0.543 0.000 1.285 97 A HN 1.049 nan 8.150 nan 0.000 0.403 98 R N 1.556 121.949 120.500 -0.179 0.000 2.294 98 R HA 0.377 4.716 4.340 -0.000 0.000 0.319 98 R C -1.376 174.886 176.300 -0.063 0.000 0.984 98 R CA -0.477 55.544 56.100 -0.132 0.000 0.861 98 R CB 0.683 30.791 30.300 -0.320 0.000 1.104 98 R HN 0.761 nan 8.270 nan 0.000 0.451 99 D N 4.204 124.618 120.400 0.024 0.000 2.313 99 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 99 D C -1.102 175.314 176.300 0.193 0.000 1.142 99 D CA 0.412 54.449 54.000 0.061 0.000 0.847 99 D CB 1.059 41.884 40.800 0.042 0.000 1.082 99 D HN 0.389 nan 8.370 nan 0.000 0.480 100 Y N 0.734 121.012 120.300 -0.037 0.000 2.662 100 Y HA 0.072 4.622 4.550 -0.000 0.000 0.334 100 Y C -0.953 174.893 175.900 -0.089 0.000 1.185 100 Y CA -1.045 57.041 58.100 -0.023 0.000 1.074 100 Y CB 1.165 39.669 38.460 0.072 0.000 1.330 100 Y HN 0.215 nan 8.280 nan 0.000 0.458 101 D N 3.609 123.416 120.400 -0.988 0.000 2.699 101 D HA -0.259 4.381 4.640 -0.000 0.000 0.239 101 D C -0.423 175.734 176.300 -0.237 0.000 1.136 101 D CA 1.967 55.578 54.000 -0.649 0.000 0.668 101 D CB -1.315 39.301 40.800 -0.306 0.000 1.060 101 D HN 0.712 nan 8.370 nan 0.000 0.429 102 Y N -3.447 116.744 120.300 -0.181 0.000 4.079 102 Y HA -0.208 4.341 4.550 -0.000 0.000 0.223 102 Y C 1.522 177.366 175.900 -0.094 0.000 1.155 102 Y CA 1.109 59.137 58.100 -0.119 0.000 1.805 102 Y CB -1.454 36.938 38.460 -0.114 0.000 1.571 102 Y HN 0.490 nan 8.280 nan 0.000 0.654 103 G N -2.028 106.766 108.800 -0.010 0.000 2.565 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.142 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.142 103 G C -1.509 173.379 174.900 -0.021 0.000 1.181 103 G CA -0.059 45.038 45.100 -0.005 0.000 1.066 103 G HN 0.238 nan 8.290 nan 0.000 0.530 104 V N 1.896 121.791 119.914 -0.032 0.000 2.588 104 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 104 V C -0.145 175.906 176.094 -0.071 0.000 1.042 104 V CA 0.138 62.380 62.300 -0.096 0.000 0.877 104 V CB 1.843 33.493 31.823 -0.287 0.000 0.996 104 V HN 0.932 nan 8.190 nan 0.000 0.425 105 D N 2.015 122.369 120.400 -0.077 0.000 2.431 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 105 D C -0.061 176.040 176.300 -0.332 0.000 1.030 105 D CA 0.587 54.500 54.000 -0.146 0.000 0.897 105 D CB 0.278 41.030 40.800 -0.081 0.000 1.058 105 D HN 0.418 nan 8.370 nan 0.000 0.500 106 Y N -1.008 119.225 120.300 -0.110 0.000 2.462 106 Y HA 0.475 5.025 4.550 -0.000 0.000 0.346 106 Y C -0.853 175.000 175.900 -0.079 0.000 0.976 106 Y CA -1.206 56.860 58.100 -0.057 0.000 1.044 106 Y CB 1.636 39.986 38.460 -0.183 0.000 1.230 106 Y HN -0.220 nan 8.280 nan 0.000 0.455 107 W N 1.017 122.316 121.300 -0.003 0.000 2.639 107 W HA 0.681 5.341 4.660 -0.000 0.000 0.347 107 W C 0.524 177.085 176.519 0.071 0.000 1.067 107 W CA -0.721 56.605 57.345 -0.031 0.000 1.218 107 W CB 1.311 30.642 29.460 -0.215 0.000 1.393 107 W HN 0.676 nan 8.180 nan 0.000 0.557 108 G N 0.348 109.378 108.800 0.384 0.000 2.494 108 G HA2 0.189 4.149 3.960 -0.000 0.000 0.270 108 G HA3 0.189 4.149 3.960 -0.000 0.000 0.270 108 G C 0.041 175.200 174.900 0.431 0.000 1.423 108 G CA -0.234 45.063 45.100 0.329 0.000 1.055 108 G HN 0.559 nan 8.290 nan 0.000 0.536 109 Q N -1.109 118.884 119.800 0.323 0.000 2.396 109 Q HA 0.374 4.713 4.340 -0.000 0.000 0.209 109 Q C 0.905 177.045 176.000 0.233 0.000 0.906 109 Q CA 0.619 56.594 55.803 0.287 0.000 0.927 109 Q CB 0.831 29.663 28.738 0.157 0.000 1.069 109 Q HN 1.069 nan 8.270 nan 0.000 0.523 110 G N 0.337 109.207 108.800 0.117 0.000 2.719 110 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 110 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 110 G C -0.722 174.157 174.900 -0.036 0.000 1.201 110 G CA -0.319 44.629 45.100 -0.254 0.000 0.768 110 G HN 0.011 nan 8.290 nan 0.000 0.629 111 T N -0.168 114.408 114.554 0.035 0.000 2.881 111 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 111 T C 0.211 174.969 174.700 0.096 0.000 1.000 111 T CA 0.575 62.719 62.100 0.074 0.000 0.978 111 T CB 1.468 70.403 68.868 0.112 0.000 0.997 111 T HN 1.594 nan 8.240 nan 0.000 0.443 112 S N 3.349 119.083 115.700 0.057 0.000 2.513 112 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 112 S C -0.574 174.079 174.600 0.088 0.000 1.254 112 S CA -0.460 57.783 58.200 0.073 0.000 1.053 112 S CB 0.239 63.453 63.200 0.023 0.000 0.958 112 S HN 0.602 nan 8.310 nan 0.000 0.491 113 V N 4.994 125.005 119.914 0.162 0.000 2.531 113 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 113 V C -0.244 175.935 176.094 0.141 0.000 1.034 113 V CA -0.613 61.756 62.300 0.116 0.000 0.865 113 V CB 2.211 34.080 31.823 0.077 0.000 0.995 113 V HN 0.930 nan 8.190 nan 0.000 0.424 114 T N 4.205 118.819 114.554 0.101 0.000 2.812 114 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 114 T C -0.598 174.195 174.700 0.154 0.000 0.990 114 T CA -0.379 61.809 62.100 0.146 0.000 0.960 114 T CB 1.645 70.588 68.868 0.126 0.000 0.948 114 T HN 0.318 nan 8.240 nan 0.000 0.438 115 V N 3.252 123.265 119.914 0.165 0.000 2.357 115 V HA 0.806 4.926 4.120 -0.000 0.000 0.284 115 V C -0.051 176.130 176.094 0.145 0.000 1.018 115 V CA -0.387 61.994 62.300 0.134 0.000 0.841 115 V CB 1.247 33.139 31.823 0.114 0.000 0.991 115 V HN 0.927 nan 8.190 nan 0.000 0.437 116 S N 2.701 118.485 115.700 0.140 0.000 2.558 116 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 116 S C 0.636 175.268 174.600 0.053 0.000 1.143 116 S CA 0.134 58.394 58.200 0.098 0.000 0.865 116 S CB 2.043 65.335 63.200 0.153 0.000 1.102 116 S HN 0.935 nan 8.310 nan 0.000 0.454 117 S N 2.338 118.031 115.700 -0.013 0.000 2.558 117 S HA 0.428 4.898 4.470 -0.000 0.000 0.217 117 S C 0.899 175.457 174.600 -0.070 0.000 0.975 117 S CA 0.282 58.469 58.200 -0.023 0.000 0.912 117 S CB -0.232 62.952 63.200 -0.027 0.000 0.776 117 S HN 1.228 nan 8.310 nan 0.000 0.526 118 A N 2.546 125.258 122.820 -0.180 0.000 2.462 118 A HA 0.442 4.761 4.320 -0.000 0.000 0.243 118 A C 0.352 177.846 177.584 -0.150 0.000 1.076 118 A CA -0.260 51.593 52.037 -0.308 0.000 0.773 118 A CB 0.259 18.831 19.000 -0.713 0.000 1.010 118 A HN 0.280 nan 8.150 nan 0.000 0.493 119 K N 1.438 121.802 120.400 -0.060 0.000 2.098 119 K HA 0.301 4.620 4.320 -0.000 0.000 0.261 119 K C 0.101 176.833 176.600 0.220 0.000 0.987 119 K CA -0.240 56.096 56.287 0.082 0.000 0.916 119 K CB 0.707 33.239 32.500 0.054 0.000 1.039 119 K HN 0.691 nan 8.250 nan 0.000 0.455 120 T N 2.562 117.284 114.554 0.281 0.000 2.822 120 T HA 0.038 4.388 4.350 -0.000 0.000 0.288 120 T C -0.114 174.741 174.700 0.259 0.000 0.991 120 T CA 0.698 62.990 62.100 0.320 0.000 1.176 120 T CB -0.151 68.844 68.868 0.211 0.000 0.951 120 T HN 0.359 nan 8.240 nan 0.000 0.526 121 T N 6.870 121.613 114.554 0.316 0.000 2.937 121 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 121 T C -2.540 172.282 174.700 0.203 0.000 0.991 121 T CA -1.243 60.983 62.100 0.209 0.000 0.990 121 T CB 1.979 70.944 68.868 0.160 0.000 0.991 121 T HN 0.300 nan 8.240 nan 0.000 0.440 122 P HA 0.322 nan 4.420 nan 0.000 0.274 122 P C -2.715 174.579 177.300 -0.011 0.000 1.237 122 P CA -1.554 61.601 63.100 0.093 0.000 0.793 122 P CB -0.135 31.632 31.700 0.113 0.000 0.977 123 P HA 0.159 nan 4.420 nan 0.000 0.279 123 P C -0.468 176.765 177.300 -0.110 0.000 1.252 123 P CA -0.243 62.812 63.100 -0.075 0.000 0.811 123 P CB 0.668 32.252 31.700 -0.194 0.000 1.035 124 S N 0.178 115.782 115.700 -0.159 0.000 2.508 124 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 124 S C -0.157 174.108 174.600 -0.559 0.000 1.192 124 S CA -0.527 57.457 58.200 -0.361 0.000 1.070 124 S CB 0.520 63.485 63.200 -0.391 0.000 1.004 124 S HN 0.196 nan 8.310 nan 0.000 0.493 125 V N 4.781 124.361 119.914 -0.556 0.000 2.409 125 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 125 V C -1.451 174.409 176.094 -0.389 0.000 1.020 125 V CA -0.636 61.418 62.300 -0.410 0.000 0.848 125 V CB 0.731 32.423 31.823 -0.219 0.000 0.990 125 V HN 0.783 nan 8.190 nan 0.000 0.430 126 Y N 5.927 126.244 120.300 0.028 0.000 2.429 126 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 126 Y C -2.204 173.731 175.900 0.059 0.000 1.004 126 Y CA -3.249 54.876 58.100 0.042 0.000 1.075 126 Y CB 1.934 40.421 38.460 0.046 0.000 1.214 126 Y HN 0.406 nan 8.280 nan 0.000 0.455 127 P HA 0.231 nan 4.420 nan 0.000 0.279 127 P C -0.962 176.447 177.300 0.182 0.000 1.239 127 P CA -0.138 63.080 63.100 0.197 0.000 0.789 127 P CB 1.369 33.180 31.700 0.185 0.000 0.933 128 L N 2.593 123.921 121.223 0.175 0.000 2.313 128 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 128 L C 0.540 177.453 176.870 0.072 0.000 1.028 128 L CA -0.651 54.259 54.840 0.118 0.000 0.871 128 L CB 1.022 43.149 42.059 0.113 0.000 1.242 128 L HN 0.376 nan 8.230 nan 0.000 0.434 129 A N 4.474 127.344 122.820 0.084 0.000 2.325 129 A HA 0.898 5.218 4.320 -0.000 0.000 0.333 129 A C -2.411 175.204 177.584 0.051 0.000 1.155 129 A CA -1.523 50.559 52.037 0.075 0.000 0.814 129 A CB 0.665 19.801 19.000 0.226 0.000 1.206 129 A HN 0.387 nan 8.150 nan 0.000 0.482 130 P HA 0.262 nan 4.420 nan 0.000 0.269 130 P C 0.610 177.948 177.300 0.063 0.000 1.217 130 P CA 0.226 63.345 63.100 0.031 0.000 0.783 130 P CB 0.413 32.129 31.700 0.027 0.000 0.898 131 G N 0.408 109.233 108.800 0.042 0.000 2.614 131 G HA2 0.063 4.023 3.960 -0.000 0.000 0.239 131 G HA3 0.063 4.023 3.960 -0.000 0.000 0.239 131 G C 1.006 175.937 174.900 0.051 0.000 1.240 131 G CA -0.352 44.773 45.100 0.041 0.000 0.842 131 G HN 0.418 nan 8.290 nan 0.000 0.584 132 S N 0.315 116.043 115.700 0.047 0.000 2.440 132 S HA 0.009 4.478 4.470 -0.000 0.000 0.238 132 S C 1.447 176.072 174.600 0.042 0.000 1.010 132 S CA 0.968 59.197 58.200 0.048 0.000 0.972 132 S CB -0.140 63.082 63.200 0.038 0.000 0.774 132 S HN 0.956 nan 8.310 nan 0.000 0.501 133 A N 0.533 123.374 122.820 0.034 0.000 2.301 133 A HA 0.802 5.121 4.320 -0.000 0.000 0.298 133 A C 0.482 178.085 177.584 0.032 0.000 1.185 133 A CA -0.082 51.973 52.037 0.029 0.000 0.830 133 A CB 0.695 19.707 19.000 0.021 0.000 1.112 133 A HN 0.357 nan 8.150 nan 0.000 0.508 134 A N 0.992 123.831 122.820 0.033 0.000 3.251 134 A HA 0.863 5.183 4.320 -0.000 0.000 0.194 134 A C 0.382 177.981 177.584 0.025 0.000 1.365 134 A CA 0.487 52.545 52.037 0.035 0.000 1.543 134 A CB 0.281 19.312 19.000 0.052 0.000 1.626 134 A HN 0.952 nan 8.150 nan 0.000 0.563 135 Q N -2.251 117.566 119.800 0.028 0.000 1.546 135 Q HA -0.068 4.272 4.340 -0.000 0.000 0.242 135 Q C 0.222 176.235 176.000 0.021 0.000 1.071 135 Q CA 1.224 57.039 55.803 0.021 0.000 0.929 135 Q CB -1.675 27.072 28.738 0.014 0.000 2.708 135 Q HN 1.597 nan 8.270 nan 0.000 0.345 136 T N 1.271 115.834 114.554 0.014 0.000 2.589 136 T HA -0.173 4.177 4.350 -0.000 0.000 0.229 136 T C 0.711 175.421 174.700 0.017 0.000 1.003 136 T CA 2.310 64.416 62.100 0.011 0.000 1.178 136 T CB -0.308 68.562 68.868 0.004 0.000 1.024 136 T HN 0.570 nan 8.240 nan 0.000 0.434 137 N N 0.272 118.983 118.700 0.017 0.000 1.839 137 N HA 0.004 4.744 4.740 -0.000 0.000 0.232 137 N C 1.759 177.283 175.510 0.023 0.000 1.425 137 N CA 0.372 53.438 53.050 0.027 0.000 0.743 137 N CB 0.104 38.612 38.487 0.035 0.000 1.044 137 N HN 0.666 nan 8.380 nan 0.000 0.519 138 S N 0.476 116.185 115.700 0.014 0.000 2.365 138 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 138 S C 0.711 175.318 174.600 0.012 0.000 1.039 138 S CA 1.169 59.377 58.200 0.013 0.000 1.033 138 S CB 0.032 63.236 63.200 0.007 0.000 0.887 138 S HN 0.178 nan 8.310 nan 0.000 0.447 139 M N 0.443 120.043 119.600 0.001 0.000 2.535 139 M HA 0.654 5.134 4.480 -0.000 0.000 0.314 139 M C -1.218 175.065 176.300 -0.029 0.000 1.153 139 M CA -0.530 54.761 55.300 -0.014 0.000 0.924 139 M CB 2.538 35.122 32.600 -0.027 0.000 1.710 139 M HN 0.071 nan 8.290 nan 0.000 0.451 140 V N 2.170 122.048 119.914 -0.060 0.000 2.604 140 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 140 V C -1.010 174.959 176.094 -0.209 0.000 1.043 140 V CA -0.168 62.064 62.300 -0.113 0.000 0.888 140 V CB 2.302 34.068 31.823 -0.094 0.000 0.995 140 V HN 0.876 nan 8.190 nan 0.000 0.429 141 T N 7.957 122.385 114.554 -0.211 0.000 2.794 141 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 141 T C -0.497 174.016 174.700 -0.312 0.000 0.987 141 T CA -0.196 61.765 62.100 -0.231 0.000 0.993 141 T CB 1.003 69.797 68.868 -0.123 0.000 0.939 141 T HN 0.538 nan 8.240 nan 0.000 0.449 142 L N 1.531 122.522 121.223 -0.387 0.000 2.283 142 L HA 0.958 5.298 4.340 -0.000 0.000 0.259 142 L C 0.486 177.241 176.870 -0.191 0.000 1.027 142 L CA -1.003 53.618 54.840 -0.365 0.000 0.828 142 L CB 2.338 44.063 42.059 -0.556 0.000 1.380 142 L HN 0.812 nan 8.230 nan 0.000 0.425 143 G N -0.655 108.188 108.800 0.072 0.000 2.649 143 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 143 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 143 G C -2.198 172.988 174.900 0.476 0.000 1.426 143 G CA -0.334 44.969 45.100 0.338 0.000 0.794 143 G HN 0.571 nan 8.290 nan 0.000 0.483 144 c N -0.288 118.575 118.600 0.437 0.000 2.498 144 c HA 0.728 5.298 4.570 -0.000 0.000 0.316 144 c C -0.481 173.713 174.090 0.173 0.000 1.209 144 c CA -0.558 55.891 56.329 0.200 0.000 1.518 144 c CB 0.843 43.333 42.510 -0.032 0.000 2.147 144 c HN 0.742 nan 8.230 nan 0.000 0.483 145 L N 4.276 125.596 121.223 0.162 0.000 2.296 145 L HA 0.724 5.064 4.340 -0.000 0.000 0.286 145 L C -0.671 176.255 176.870 0.094 0.000 1.023 145 L CA 0.125 55.068 54.840 0.171 0.000 0.812 145 L CB 1.359 43.564 42.059 0.244 0.000 1.223 145 L HN 0.499 nan 8.230 nan 0.000 0.421 146 V N 5.893 125.857 119.914 0.082 0.000 2.284 146 V HA 0.448 4.568 4.120 -0.000 0.000 0.274 146 V C -0.144 176.032 176.094 0.137 0.000 1.023 146 V CA -0.642 61.666 62.300 0.013 0.000 0.808 146 V CB 0.942 32.744 31.823 -0.036 0.000 1.035 146 V HN 0.773 nan 8.190 nan 0.000 0.445 147 K N 3.034 123.481 120.400 0.078 0.000 2.259 147 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 147 K C 0.722 177.408 176.600 0.145 0.000 0.936 147 K CA 0.165 56.546 56.287 0.157 0.000 0.810 147 K CB 1.787 34.410 32.500 0.206 0.000 1.143 147 K HN 0.817 nan 8.250 nan 0.000 0.427 148 G N 2.869 111.745 108.800 0.128 0.000 2.225 148 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 148 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 148 G C -0.684 174.277 174.900 0.102 0.000 1.060 148 G CA 0.923 46.066 45.100 0.073 0.000 0.833 148 G HN 0.673 nan 8.290 nan 0.000 0.498 149 Y N -1.847 118.475 120.300 0.037 0.000 2.534 149 Y HA 0.888 5.438 4.550 -0.000 0.000 0.329 149 Y C -0.404 175.651 175.900 0.257 0.000 1.154 149 Y CA -2.944 55.145 58.100 -0.018 0.000 1.192 149 Y CB 1.470 39.734 38.460 -0.327 0.000 1.275 149 Y HN 0.548 nan 8.280 nan 0.000 0.491 150 F N 2.788 122.856 119.950 0.196 0.000 2.690 150 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 150 F C -3.047 173.013 175.800 0.434 0.000 1.111 150 F CA -1.911 56.272 58.000 0.305 0.000 1.003 150 F CB 2.008 41.074 39.000 0.110 0.000 1.283 150 F HN 0.481 nan 8.300 nan 0.000 0.442 151 P HA 0.231 nan 4.420 nan 0.000 0.306 151 P C -0.952 176.282 177.300 -0.110 0.000 1.309 151 P CA -0.203 62.293 63.100 -1.007 0.000 0.759 151 P CB 0.974 32.128 31.700 -0.910 0.000 1.314 152 E N 0.142 120.169 120.200 -0.289 0.000 2.408 152 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 152 E C -1.743 174.817 176.600 -0.066 0.000 1.110 152 E CA -0.729 55.571 56.400 -0.167 0.000 0.929 152 E CB -0.418 29.067 29.700 -0.359 0.000 0.971 152 E HN 0.433 nan 8.360 nan 0.000 0.438 153 P HA 0.354 nan 4.420 nan 0.000 0.290 153 P C -0.956 176.344 177.300 -0.001 0.000 1.302 153 P CA -0.673 62.417 63.100 -0.018 0.000 0.893 153 P CB 1.261 32.931 31.700 -0.049 0.000 1.272 154 V N -3.808 116.039 119.914 -0.111 0.000 2.864 154 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 154 V C -0.368 175.650 176.094 -0.126 0.000 1.073 154 V CA -0.494 61.686 62.300 -0.199 0.000 0.956 154 V CB 1.446 32.977 31.823 -0.487 0.000 1.023 154 V HN 0.507 nan 8.190 nan 0.000 0.435 155 T N 2.323 116.807 114.554 -0.117 0.000 2.855 155 T HA 0.732 5.081 4.350 -0.000 0.000 0.281 155 T C -0.560 174.066 174.700 -0.123 0.000 1.007 155 T CA -0.380 61.663 62.100 -0.095 0.000 1.009 155 T CB 1.618 70.441 68.868 -0.074 0.000 0.983 155 T HN 0.756 nan 8.240 nan 0.000 0.455 156 V N 3.312 123.159 119.914 -0.112 0.000 2.588 156 V HA 0.800 4.919 4.120 -0.000 0.000 0.304 156 V C 0.170 176.175 176.094 -0.148 0.000 1.042 156 V CA -0.843 61.354 62.300 -0.171 0.000 0.877 156 V CB 1.842 33.570 31.823 -0.158 0.000 0.996 156 V HN 1.142 nan 8.190 nan 0.000 0.425 157 T N -0.181 114.230 114.554 -0.238 0.000 2.841 157 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 157 T C -1.636 172.914 174.700 -0.251 0.000 1.166 157 T CA -0.748 61.286 62.100 -0.110 0.000 1.007 157 T CB 1.954 70.795 68.868 -0.045 0.000 1.253 157 T HN 0.470 nan 8.240 nan 0.000 0.511 158 W N 0.838 122.129 121.300 -0.014 0.000 2.739 158 W HA 0.559 5.218 4.660 -0.000 0.000 0.331 158 W C -0.161 176.359 176.519 0.003 0.000 1.049 158 W CA -0.352 56.991 57.345 -0.004 0.000 1.234 158 W CB 1.224 30.678 29.460 -0.011 0.000 1.404 158 W HN 0.846 nan 8.180 nan 0.000 0.477 159 N N 1.943 120.774 118.700 0.219 0.000 2.714 159 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 159 N C 0.192 175.751 175.510 0.082 0.000 1.014 159 N CA 1.673 54.806 53.050 0.138 0.000 0.735 159 N CB -1.671 36.906 38.487 0.149 0.000 0.924 159 N HN 0.523 nan 8.380 nan 0.000 0.540 160 S N -2.974 112.753 115.700 0.044 0.000 3.533 160 S HA -0.151 4.318 4.470 -0.000 0.000 0.347 160 S C 1.464 176.082 174.600 0.029 0.000 1.101 160 S CA 1.838 60.048 58.200 0.018 0.000 1.009 160 S CB -1.546 61.662 63.200 0.013 0.000 0.916 160 S HN 1.617 nan 8.310 nan 0.000 0.496 161 G N -0.192 108.640 108.800 0.054 0.000 2.254 161 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 161 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 161 G C 0.086 175.018 174.900 0.053 0.000 1.003 161 G CA 0.264 45.394 45.100 0.049 0.000 0.622 161 G HN 1.948 nan 8.290 nan 0.000 0.507 162 S N 0.626 116.360 115.700 0.057 0.000 2.455 162 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 162 S C 0.754 175.393 174.600 0.065 0.000 1.216 162 S CA 0.659 58.888 58.200 0.049 0.000 1.055 162 S CB 1.783 65.010 63.200 0.045 0.000 0.939 162 S HN 1.403 nan 8.310 nan 0.000 0.494 163 L N 2.615 123.864 121.223 0.042 0.000 1.623 163 L HA -0.184 4.156 4.340 -0.000 0.000 0.464 163 L C 1.938 178.807 176.870 -0.001 0.000 0.920 163 L CA 2.347 57.206 54.840 0.031 0.000 2.700 163 L CB -2.195 39.913 42.059 0.081 0.000 1.233 163 L HN 1.105 nan 8.230 nan 0.000 0.651 164 S N 0.094 115.806 115.700 0.019 0.000 2.921 164 S HA -0.355 4.114 4.470 -0.000 0.000 0.430 164 S C 0.826 175.386 174.600 -0.067 0.000 1.341 164 S CA 2.318 60.511 58.200 -0.011 0.000 1.937 164 S CB -2.384 60.811 63.200 -0.009 0.000 1.623 164 S HN 1.750 nan 8.310 nan 0.000 0.476 165 S N 1.858 117.514 115.700 -0.074 0.000 2.592 165 S HA 0.568 5.038 4.470 -0.000 0.000 0.271 165 S C 1.439 175.949 174.600 -0.151 0.000 1.326 165 S CA 0.271 58.407 58.200 -0.106 0.000 1.024 165 S CB 0.858 64.014 63.200 -0.073 0.000 0.921 165 S HN 2.268 nan 8.310 nan 0.000 0.527 166 G N -0.074 108.607 108.800 -0.198 0.000 2.179 166 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 166 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 166 G C 0.129 174.830 174.900 -0.332 0.000 0.977 166 G CA 0.130 45.094 45.100 -0.226 0.000 0.641 166 G HN 1.936 nan 8.290 nan 0.000 0.533 167 V N -0.086 119.613 119.914 -0.358 0.000 2.539 167 V HA 0.858 4.978 4.120 -0.000 0.000 0.292 167 V C -0.244 175.542 176.094 -0.512 0.000 1.045 167 V CA -0.828 61.266 62.300 -0.344 0.000 0.945 167 V CB 1.292 33.024 31.823 -0.153 0.000 0.993 167 V HN 0.362 nan 8.190 nan 0.000 0.464 168 H N 2.670 121.663 119.070 -0.128 0.000 2.658 168 H HA 0.616 5.172 4.556 -0.000 0.000 0.337 168 H C -0.540 174.574 175.328 -0.356 0.000 1.009 168 H CA -0.395 55.458 56.048 -0.325 0.000 1.231 168 H CB 1.964 31.436 29.762 -0.483 0.000 1.508 168 H HN 0.768 nan 8.280 nan 0.000 0.517 169 T N 4.320 118.725 114.554 -0.247 0.000 2.786 169 T HA 0.329 4.678 4.350 -0.000 0.000 0.283 169 T C -0.545 174.038 174.700 -0.196 0.000 0.992 169 T CA -0.638 61.417 62.100 -0.075 0.000 0.954 169 T CB 0.236 69.123 68.868 0.031 0.000 0.934 169 T HN 0.219 nan 8.240 nan 0.000 0.440 170 F N 3.378 123.397 119.950 0.116 0.000 2.379 170 F HA 0.462 4.989 4.527 -0.000 0.000 0.332 170 F C -1.791 174.059 175.800 0.084 0.000 1.096 170 F CA -2.637 55.419 58.000 0.093 0.000 1.105 170 F CB 0.195 39.246 39.000 0.085 0.000 1.189 170 F HN 0.323 nan 8.300 nan 0.000 0.515 171 P HA 0.109 nan 4.420 nan 0.000 0.266 171 P C -0.777 176.637 177.300 0.190 0.000 1.195 171 P CA -0.253 62.946 63.100 0.164 0.000 0.768 171 P CB 0.311 32.092 31.700 0.135 0.000 0.838 172 A N 2.942 125.860 122.820 0.163 0.000 2.483 172 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 172 A C 0.360 178.081 177.584 0.228 0.000 1.070 172 A CA -0.128 52.033 52.037 0.207 0.000 0.770 172 A CB -0.231 18.860 19.000 0.151 0.000 1.008 172 A HN 0.486 nan 8.150 nan 0.000 0.497 173 V N 0.522 120.573 119.914 0.228 0.000 2.919 173 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 173 V C -0.188 175.993 176.094 0.145 0.000 1.077 173 V CA -1.068 61.343 62.300 0.186 0.000 0.977 173 V CB 1.456 33.342 31.823 0.105 0.000 1.039 173 V HN 0.732 nan 8.190 nan 0.000 0.441 174 L N 2.959 124.205 121.223 0.039 0.000 2.276 174 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 174 L C -0.063 176.756 176.870 -0.085 0.000 1.061 174 L CA 0.125 54.890 54.840 -0.126 0.000 0.807 174 L CB 1.219 43.184 42.059 -0.156 0.000 1.177 174 L HN 0.961 nan 8.230 nan 0.000 0.429 175 Q N 3.132 122.868 119.800 -0.108 0.000 2.526 175 Q HA 0.213 4.552 4.340 -0.000 0.000 0.238 175 Q C -0.665 175.287 176.000 -0.080 0.000 0.866 175 Q CA -0.324 55.441 55.803 -0.063 0.000 0.801 175 Q CB 1.337 30.061 28.738 -0.023 0.000 1.380 175 Q HN 0.641 nan 8.270 nan 0.000 0.446 176 S N 3.696 119.349 115.700 -0.079 0.000 3.787 176 S HA -0.125 4.344 4.470 -0.000 0.000 0.321 176 S C -0.308 174.217 174.600 -0.124 0.000 1.119 176 S CA 1.045 59.197 58.200 -0.081 0.000 0.918 176 S CB -1.273 61.893 63.200 -0.056 0.000 0.913 176 S HN 1.049 nan 8.310 nan 0.000 0.506 177 D N -1.428 118.875 120.400 -0.162 0.000 2.911 177 D HA -0.209 4.431 4.640 -0.000 0.000 0.227 177 D C -0.279 175.821 176.300 -0.333 0.000 1.164 177 D CA 1.113 54.968 54.000 -0.242 0.000 0.782 177 D CB -0.762 39.906 40.800 -0.220 0.000 1.094 177 D HN 0.391 nan 8.370 nan 0.000 0.425 178 L N -0.541 120.508 121.223 -0.290 0.000 2.376 178 L HA 0.452 4.792 4.340 -0.000 0.000 0.258 178 L C -0.261 176.395 176.870 -0.358 0.000 1.013 178 L CA -1.159 53.510 54.840 -0.286 0.000 0.822 178 L CB 1.091 43.069 42.059 -0.135 0.000 1.388 178 L HN -0.137 nan 8.230 nan 0.000 0.413 179 Y N -0.187 119.944 120.300 -0.282 0.000 2.310 179 Y HA 0.611 5.161 4.550 -0.000 0.000 0.326 179 Y C 0.432 176.133 175.900 -0.330 0.000 1.151 179 Y CA -0.269 57.569 58.100 -0.436 0.000 1.195 179 Y CB 1.408 39.297 38.460 -0.951 0.000 1.210 179 Y HN 0.408 nan 8.280 nan 0.000 0.483 180 T N 5.058 119.681 114.554 0.115 0.000 2.881 180 T HA 0.616 4.965 4.350 -0.000 0.000 0.290 180 T C -1.346 173.504 174.700 0.250 0.000 1.000 180 T CA -0.695 61.522 62.100 0.194 0.000 0.978 180 T CB 1.029 69.973 68.868 0.127 0.000 0.997 180 T HN 0.454 nan 8.240 nan 0.000 0.443 181 L N 0.207 121.605 121.223 0.292 0.000 2.350 181 L HA 1.007 5.347 4.340 -0.000 0.000 0.260 181 L C -0.670 176.326 176.870 0.210 0.000 1.015 181 L CA -0.685 54.304 54.840 0.249 0.000 0.821 181 L CB 1.930 44.149 42.059 0.267 0.000 1.370 181 L HN 0.492 nan 8.230 nan 0.000 0.416 182 S N 0.380 116.225 115.700 0.243 0.000 2.566 182 S HA 0.843 5.313 4.470 -0.000 0.000 0.298 182 S C -1.031 173.824 174.600 0.424 0.000 1.083 182 S CA -0.514 57.844 58.200 0.264 0.000 0.978 182 S CB 1.574 64.866 63.200 0.152 0.000 1.073 182 S HN 0.920 nan 8.310 nan 0.000 0.491 183 S N 1.599 117.545 115.700 0.410 0.000 2.571 183 S HA 0.645 5.114 4.470 -0.000 0.000 0.284 183 S C -0.716 174.196 174.600 0.521 0.000 1.128 183 S CA -0.638 57.855 58.200 0.489 0.000 0.970 183 S CB 0.899 64.376 63.200 0.462 0.000 1.039 183 S HN 0.773 nan 8.310 nan 0.000 0.485 184 S N 3.090 119.040 115.700 0.417 0.000 2.608 184 S HA 0.847 5.317 4.470 -0.000 0.000 0.291 184 S C -0.562 173.924 174.600 -0.190 0.000 1.146 184 S CA -0.689 57.608 58.200 0.161 0.000 1.043 184 S CB 1.585 64.915 63.200 0.216 0.000 1.037 184 S HN 0.936 nan 8.310 nan 0.000 0.520 185 V N 1.576 121.151 119.914 -0.565 0.000 2.789 185 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 185 V C -0.999 174.814 176.094 -0.469 0.000 1.073 185 V CA -0.211 61.648 62.300 -0.735 0.000 0.921 185 V CB 2.362 33.308 31.823 -1.461 0.000 1.009 185 V HN 1.136 nan 8.190 nan 0.000 0.426 186 T N 5.862 120.223 114.554 -0.322 0.000 2.792 186 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 186 T C -0.558 174.030 174.700 -0.188 0.000 0.990 186 T CA -0.294 61.674 62.100 -0.220 0.000 0.960 186 T CB 1.293 70.088 68.868 -0.121 0.000 0.939 186 T HN 1.099 nan 8.240 nan 0.000 0.439 187 V N 1.363 121.178 119.914 -0.165 0.000 3.102 187 V HA 0.809 4.928 4.120 -0.000 0.000 0.312 187 V C -3.133 172.939 176.094 -0.036 0.000 1.135 187 V CA -3.474 58.770 62.300 -0.093 0.000 1.022 187 V CB 1.718 33.497 31.823 -0.073 0.000 1.056 187 V HN 0.448 nan 8.190 nan 0.000 0.436 188 P HA 0.224 nan 4.420 nan 0.000 0.268 188 P C 0.743 178.083 177.300 0.067 0.000 1.204 188 P CA 0.346 63.462 63.100 0.026 0.000 0.768 188 P CB 0.949 32.665 31.700 0.028 0.000 0.842 189 S N 1.341 117.081 115.700 0.066 0.000 2.528 189 S HA -0.121 4.348 4.470 -0.000 0.000 0.244 189 S C 1.697 176.365 174.600 0.113 0.000 0.982 189 S CA 1.602 59.868 58.200 0.109 0.000 0.953 189 S CB -0.577 62.671 63.200 0.080 0.000 0.754 189 S HN 0.633 nan 8.310 nan 0.000 0.529 190 S N 0.594 116.342 115.700 0.081 0.000 2.421 190 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 190 S C 1.935 176.578 174.600 0.071 0.000 1.035 190 S CA 1.090 59.327 58.200 0.061 0.000 0.953 190 S CB -0.798 62.426 63.200 0.040 0.000 0.810 190 S HN 0.615 nan 8.310 nan 0.000 0.497 191 T N -3.476 111.137 114.554 0.098 0.000 3.113 191 T HA 0.146 4.496 4.350 -0.000 0.000 0.256 191 T C -0.127 174.679 174.700 0.177 0.000 1.131 191 T CA -0.313 61.850 62.100 0.105 0.000 1.074 191 T CB -0.438 68.487 68.868 0.094 0.000 0.944 191 T HN 0.584 nan 8.240 nan 0.000 0.516 192 W N 2.248 123.548 121.300 -0.001 0.000 2.839 192 W HA 0.518 5.178 4.660 -0.000 0.000 0.334 192 W C -2.635 173.888 176.519 0.006 0.000 1.064 192 W CA -2.309 55.039 57.345 0.005 0.000 1.236 192 W CB 2.317 31.775 29.460 -0.002 0.000 1.405 192 W HN -0.202 nan 8.180 nan 0.000 0.478 193 P HA 0.028 nan 4.420 nan 0.000 0.263 193 P C 0.934 177.966 177.300 -0.447 0.000 1.448 193 P CA 0.387 62.862 63.100 -1.042 0.000 0.983 193 P CB 0.468 31.411 31.700 -1.262 0.000 1.481 194 S N -1.087 114.487 115.700 -0.210 0.000 2.453 194 S HA -0.031 4.438 4.470 -0.000 0.000 0.231 194 S C 0.720 175.274 174.600 -0.078 0.000 1.005 194 S CA 0.389 58.517 58.200 -0.121 0.000 0.949 194 S CB -0.497 62.667 63.200 -0.060 0.000 0.774 194 S HN 0.235 nan 8.310 nan 0.000 0.510 195 E N 1.709 121.880 120.200 -0.048 0.000 2.207 195 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 195 E C -0.570 176.049 176.600 0.032 0.000 0.927 195 E CA -0.633 55.772 56.400 0.009 0.000 0.799 195 E CB 1.652 31.383 29.700 0.053 0.000 1.172 195 E HN 0.383 nan 8.360 nan 0.000 0.404 196 T N -1.436 113.155 114.554 0.062 0.000 2.889 196 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 196 T C -0.168 174.658 174.700 0.211 0.000 0.995 196 T CA -0.660 61.504 62.100 0.105 0.000 1.092 196 T CB 0.824 69.735 68.868 0.071 0.000 0.954 196 T HN 0.130 nan 8.240 nan 0.000 0.506 197 V N 3.242 123.352 119.914 0.327 0.000 2.531 197 V HA 0.577 4.697 4.120 -0.000 0.000 0.301 197 V C -0.102 176.218 176.094 0.377 0.000 1.034 197 V CA -0.703 61.820 62.300 0.372 0.000 0.865 197 V CB 2.083 34.146 31.823 0.400 0.000 0.995 197 V HN 1.182 nan 8.190 nan 0.000 0.424 198 T N 3.448 118.202 114.554 0.334 0.000 2.841 198 T HA 0.374 4.723 4.350 -0.000 0.000 0.285 198 T C -0.258 174.465 174.700 0.038 0.000 0.991 198 T CA -0.432 61.779 62.100 0.186 0.000 0.966 198 T CB 1.200 70.124 68.868 0.093 0.000 0.962 198 T HN 0.965 nan 8.240 nan 0.000 0.438 199 c N 3.235 121.646 118.600 -0.315 0.000 2.388 199 c HA 0.747 5.317 4.570 -0.000 0.000 0.362 199 c C -0.090 173.731 174.090 -0.448 0.000 1.266 199 c CA -1.071 54.723 56.329 -0.892 0.000 2.028 199 c CB -1.038 40.551 42.510 -1.534 0.000 2.440 199 c HN 0.897 nan 8.230 nan 0.000 0.547 200 N N 1.903 120.359 118.700 -0.407 0.000 2.417 200 N HA 0.621 5.361 4.740 -0.000 0.000 0.274 200 N C -1.226 174.136 175.510 -0.247 0.000 0.987 200 N CA -0.555 52.352 53.050 -0.238 0.000 0.912 200 N CB 1.918 40.314 38.487 -0.152 0.000 1.177 200 N HN 0.636 nan 8.380 nan 0.000 0.490 201 V N 1.017 120.811 119.914 -0.200 0.000 2.448 201 V HA 0.803 4.923 4.120 -0.000 0.000 0.295 201 V C -0.288 175.725 176.094 -0.134 0.000 1.025 201 V CA -0.834 61.352 62.300 -0.190 0.000 0.859 201 V CB 1.302 33.001 31.823 -0.208 0.000 0.988 201 V HN 0.812 nan 8.190 nan 0.000 0.431 202 A N 2.989 125.738 122.820 -0.119 0.000 2.330 202 A HA 0.764 5.084 4.320 -0.000 0.000 0.327 202 A C -0.857 176.697 177.584 -0.050 0.000 1.155 202 A CA -0.448 51.543 52.037 -0.077 0.000 0.803 202 A CB 0.723 19.679 19.000 -0.074 0.000 1.208 202 A HN 1.033 nan 8.150 nan 0.000 0.477 203 H N 3.922 122.908 119.070 -0.141 0.000 2.675 203 H HA 0.433 4.989 4.556 -0.000 0.000 0.258 203 H C -2.354 172.925 175.328 -0.082 0.000 1.271 203 H CA -2.070 53.890 56.048 -0.147 0.000 1.462 203 H CB 1.308 30.977 29.762 -0.154 0.000 1.467 203 H HN 0.322 nan 8.280 nan 0.000 0.501 204 P HA -0.135 nan 4.420 nan 0.000 0.218 204 P C 1.331 178.455 177.300 -0.293 0.000 1.148 204 P CA 1.580 64.554 63.100 -0.210 0.000 0.822 204 P CB 0.178 31.792 31.700 -0.143 0.000 0.784 205 A N 0.474 122.983 122.820 -0.517 0.000 1.972 205 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 205 A C 2.140 179.560 177.584 -0.273 0.000 1.169 205 A CA 2.179 53.978 52.037 -0.396 0.000 0.635 205 A CB -1.307 17.467 19.000 -0.377 0.000 0.810 205 A HN 0.382 nan 8.150 nan 0.000 0.446 206 S N -1.602 113.905 115.700 -0.322 0.000 2.572 206 S HA 0.270 4.740 4.470 -0.000 0.000 0.228 206 S C 0.453 175.041 174.600 -0.019 0.000 0.963 206 S CA 0.600 58.786 58.200 -0.022 0.000 0.939 206 S CB -0.447 62.883 63.200 0.217 0.000 0.804 206 S HN 0.744 nan 8.310 nan 0.000 0.480 207 S N 1.123 116.779 115.700 -0.074 0.000 3.550 207 S HA -0.126 4.344 4.470 -0.000 0.000 0.372 207 S C -0.031 174.558 174.600 -0.018 0.000 0.966 207 S CA 0.936 59.108 58.200 -0.047 0.000 1.229 207 S CB -2.213 60.968 63.200 -0.031 0.000 0.917 207 S HN 0.780 nan 8.310 nan 0.000 0.496 208 T N 1.860 116.411 114.554 -0.005 0.000 2.876 208 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 208 T C -0.407 174.289 174.700 -0.007 0.000 1.014 208 T CA -0.798 61.310 62.100 0.013 0.000 0.986 208 T CB 1.910 70.814 68.868 0.059 0.000 1.021 208 T HN 0.108 nan 8.240 nan 0.000 0.458 209 K N 2.472 122.858 120.400 -0.023 0.000 2.507 209 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 209 K C -1.705 174.865 176.600 -0.049 0.000 0.943 209 K CA -0.595 55.667 56.287 -0.042 0.000 0.794 209 K CB 2.023 34.499 32.500 -0.041 0.000 1.188 209 K HN 0.457 nan 8.250 nan 0.000 0.428 210 V N 3.550 123.421 119.914 -0.072 0.000 2.487 210 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 210 V C -0.653 175.386 176.094 -0.092 0.000 1.028 210 V CA -1.009 61.245 62.300 -0.076 0.000 0.860 210 V CB 1.933 33.700 31.823 -0.094 0.000 0.991 210 V HN 0.618 nan 8.190 nan 0.000 0.427 211 D N 3.719 124.078 120.400 -0.068 0.000 2.233 211 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 211 D C -0.299 175.970 176.300 -0.051 0.000 1.074 211 D CA -0.484 53.475 54.000 -0.069 0.000 0.838 211 D CB 2.257 43.033 40.800 -0.039 0.000 1.124 211 D HN 0.423 nan 8.370 nan 0.000 0.475 212 K N 1.927 122.290 120.400 -0.063 0.000 2.483 212 K HA 0.225 4.545 4.320 -0.000 0.000 0.256 212 K C -0.725 175.899 176.600 0.040 0.000 0.961 212 K CA -0.796 55.482 56.287 -0.014 0.000 0.873 212 K CB 0.997 33.480 32.500 -0.027 0.000 1.107 212 K HN 0.094 nan 8.250 nan 0.000 0.432 213 K N 5.018 125.463 120.400 0.075 0.000 2.298 213 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 213 K C -0.274 176.439 176.600 0.189 0.000 1.032 213 K CA -0.452 55.914 56.287 0.132 0.000 0.958 213 K CB 0.471 33.033 32.500 0.103 0.000 0.978 213 K HN 0.531 nan 8.250 nan 0.000 0.472 214 I N 6.581 127.329 120.570 0.296 0.000 2.337 214 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 214 I C 0.144 176.511 176.117 0.417 0.000 1.046 214 I CA -0.480 61.045 61.300 0.376 0.000 1.324 214 I CB 0.157 38.430 38.000 0.455 0.000 1.409 214 I HN 0.448 nan 8.210 nan 0.000 0.494 215 V N 5.765 125.858 119.914 0.297 0.000 2.769 215 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 215 V C -2.459 173.762 176.094 0.213 0.000 1.058 215 V CA -2.116 60.288 62.300 0.173 0.000 0.952 215 V CB 1.309 33.182 31.823 0.084 0.000 1.019 215 V HN 0.499 nan 8.190 nan 0.000 0.445 216 P HA 0.343 nan 4.420 nan 0.000 0.270 216 P C -0.307 177.061 177.300 0.113 0.000 1.223 216 P CA -0.170 62.994 63.100 0.107 0.000 0.785 216 P CB 0.432 32.079 31.700 -0.088 0.000 0.923 217 R N 0.000 120.581 120.500 0.135 0.000 2.786 217 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 217 R CA 0.000 56.155 56.100 0.091 0.000 0.921 217 R CB 0.000 30.356 30.300 0.093 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535