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 2cnb_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMRVLVCGG AGYIGSHFVR ALLRDTNHSV VIVDSLVGTH GKSDHVETRE DATA SEQUENCE NVARKLQQSD GPKPPWADRY AALEVGDVRN EDFLNGVFTR HGPIDAVVHM DATA SEQUENCE CAFLAVGESV RDPLKYYDNN VVGILRLLQA MLLHKCDKII FSSSAAIFGN DATA SEQUENCE PTXXXXXXNA EPIDINAKKS PESPYGESKL IAERMIRDCA EAYGIKGICL DATA SEQUENCE RYFNACGAHE DGDIGEHYQG STHLIPIILG RVMSDIAXXX XXXXXXXXXX DATA SEQUENCE DKRMPIFGTD YPTPDGTCVR DYVHVCDLAS AHILALDYVE KLGPNDKSKY DATA SEQUENCE FSVFNLGTSR GYSVREVIEV ARKTTGHPIP VRECGRREGD PAYLVAASDK DATA SEQUENCE AREVLGWKPK YDTLEAIMET SWKFQRTHPN GYA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.699 174.600 0.164 0.000 1.055 -1 S CA 0.000 58.253 58.200 0.088 0.000 1.107 -1 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 0 H N -0.760 118.384 119.070 0.124 0.000 5.083 0 H HA -0.271 4.285 4.556 -0.000 0.000 0.082 0 H C 0.750 176.173 175.328 0.160 0.000 0.560 0 H CA 2.440 58.554 56.048 0.110 0.000 1.129 0 H CB -2.279 27.516 29.762 0.056 0.000 0.554 0 H HN 1.778 nan 8.280 nan 0.000 0.676 1 M N 1.049 120.765 119.600 0.194 0.000 2.101 1 M HA 0.080 4.560 4.480 -0.000 0.000 0.355 1 M C 0.649 176.935 176.300 -0.024 0.000 0.971 1 M CA 1.682 57.002 55.300 0.032 0.000 0.822 1 M CB 0.305 32.810 32.600 -0.158 0.000 1.627 1 M HN 0.853 nan 8.290 nan 0.000 0.476 2 R N 4.122 124.586 120.500 -0.061 0.000 2.239 2 R HA 0.529 4.869 4.340 -0.000 0.000 0.332 2 R C -1.985 174.264 176.300 -0.086 0.000 0.988 2 R CA -0.564 55.504 56.100 -0.054 0.000 0.859 2 R CB 0.823 31.102 30.300 -0.034 0.000 1.148 2 R HN 0.546 nan 8.270 nan 0.000 0.482 3 V N 6.168 126.033 119.914 -0.082 0.000 2.439 3 V HA 0.332 4.451 4.120 -0.000 0.000 0.282 3 V C -0.233 175.833 176.094 -0.047 0.000 1.039 3 V CA -0.859 61.412 62.300 -0.048 0.000 0.913 3 V CB 1.275 33.101 31.823 0.006 0.000 0.983 3 V HN 0.655 nan 8.190 nan 0.000 0.460 4 L N 6.440 127.631 121.223 -0.053 0.000 2.264 4 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 4 L C -0.430 176.454 176.870 0.022 0.000 1.044 4 L CA 0.212 55.002 54.840 -0.083 0.000 0.807 4 L CB 1.463 43.398 42.059 -0.207 0.000 1.192 4 L HN 0.476 nan 8.230 nan 0.000 0.425 5 V N 4.820 124.751 119.914 0.028 0.000 2.326 5 V HA 0.300 4.420 4.120 -0.000 0.000 0.281 5 V C -0.405 175.717 176.094 0.047 0.000 1.015 5 V CA -0.631 61.718 62.300 0.081 0.000 0.823 5 V CB 0.994 32.907 31.823 0.149 0.000 1.009 5 V HN 0.844 nan 8.190 nan 0.000 0.436 6 C N 3.675 123.008 119.300 0.055 0.000 2.347 6 C HA 0.677 5.137 4.460 -0.000 0.000 0.353 6 C C 1.483 176.445 174.990 -0.048 0.000 1.273 6 C CA 0.271 59.309 59.018 0.033 0.000 1.861 6 C CB -0.009 27.798 27.740 0.111 0.000 2.420 6 C HN 1.305 nan 8.230 nan 0.000 0.542 7 G N 2.744 111.521 108.800 -0.038 0.000 2.160 7 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.251 7 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.251 7 G C 0.940 175.838 174.900 -0.002 0.000 1.008 7 G CA 0.493 45.567 45.100 -0.044 0.000 0.724 7 G HN 1.241 nan 8.290 nan 0.000 0.514 8 G N -0.132 108.677 108.800 0.015 0.000 2.509 8 G HA2 0.273 4.233 3.960 -0.000 0.000 0.218 8 G HA3 0.273 4.233 3.960 -0.000 0.000 0.218 8 G C 1.602 176.526 174.900 0.040 0.000 1.124 8 G CA 1.718 46.840 45.100 0.037 0.000 0.776 8 G HN 1.580 nan 8.290 nan 0.000 0.547 9 A N 0.157 123.004 122.820 0.046 0.000 2.251 9 A HA 0.548 4.868 4.320 -0.000 0.000 0.209 9 A C 1.626 179.333 177.584 0.206 0.000 1.187 9 A CA 0.781 52.877 52.037 0.099 0.000 0.823 9 A CB -0.162 18.871 19.000 0.055 0.000 0.846 9 A HN 0.469 nan 8.150 nan 0.000 0.486 10 G N -1.903 106.973 108.800 0.127 0.000 2.494 10 G HA2 0.275 4.235 3.960 -0.000 0.000 0.270 10 G HA3 0.275 4.235 3.960 -0.000 0.000 0.270 10 G C 0.698 175.710 174.900 0.186 0.000 1.423 10 G CA 0.204 45.389 45.100 0.141 0.000 1.055 10 G HN 0.227 nan 8.290 nan 0.000 0.536 11 Y N -0.075 120.262 120.300 0.063 0.000 2.084 11 Y HA -0.017 4.532 4.550 -0.000 0.000 0.279 11 Y C 2.668 178.635 175.900 0.112 0.000 1.119 11 Y CA 1.490 59.633 58.100 0.072 0.000 1.101 11 Y CB -0.572 37.908 38.460 0.033 0.000 0.989 11 Y HN 0.230 nan 8.280 nan 0.000 0.484 12 I N 0.512 120.926 120.570 -0.260 0.000 2.530 12 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 12 I C 2.430 178.478 176.117 -0.114 0.000 1.179 12 I CA 1.376 62.456 61.300 -0.367 0.000 1.440 12 I CB -0.999 36.820 38.000 -0.300 0.000 1.087 12 I HN 0.448 nan 8.210 nan 0.000 0.440 13 G N -0.044 108.753 108.800 -0.004 0.000 2.411 13 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.213 13 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.213 13 G C 1.721 176.658 174.900 0.062 0.000 1.166 13 G CA 0.461 45.585 45.100 0.040 0.000 0.802 13 G HN 0.324 nan 8.290 nan 0.000 0.533 14 S N 0.345 116.076 115.700 0.052 0.000 2.399 14 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 14 S C 1.995 176.497 174.600 -0.163 0.000 1.022 14 S CA 1.258 59.436 58.200 -0.037 0.000 0.983 14 S CB -0.319 62.876 63.200 -0.008 0.000 0.803 14 S HN 0.581 nan 8.310 nan 0.000 0.480 15 H N -0.558 118.456 119.070 -0.094 0.000 2.428 15 H HA 0.109 4.665 4.556 -0.000 0.000 0.296 15 H C 1.705 176.993 175.328 -0.066 0.000 1.062 15 H CA 1.188 57.169 56.048 -0.112 0.000 1.350 15 H CB -0.202 29.478 29.762 -0.137 0.000 1.403 15 H HN 0.394 nan 8.280 nan 0.000 0.533 16 F N 0.640 120.528 119.950 -0.104 0.000 2.163 16 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 16 F C 1.984 177.707 175.800 -0.127 0.000 1.094 16 F CA 0.743 58.645 58.000 -0.164 0.000 1.290 16 F CB -0.615 38.193 39.000 -0.320 0.000 1.017 16 F HN -0.082 nan 8.300 nan 0.000 0.483 17 V N 1.254 121.030 119.914 -0.231 0.000 2.237 17 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 17 V C 2.595 178.498 176.094 -0.318 0.000 1.046 17 V CA 2.356 64.468 62.300 -0.313 0.000 1.007 17 V CB -0.932 30.798 31.823 -0.154 0.000 0.638 17 V HN 0.329 nan 8.190 nan 0.000 0.445 18 R N 0.378 120.707 120.500 -0.284 0.000 2.140 18 R HA -0.260 4.080 4.340 -0.000 0.000 0.250 18 R C 2.166 178.261 176.300 -0.341 0.000 1.150 18 R CA 2.086 57.980 56.100 -0.343 0.000 0.966 18 R CB -0.512 29.508 30.300 -0.466 0.000 0.869 18 R HN 0.516 nan 8.270 nan 0.000 0.445 19 A N 0.582 123.229 122.820 -0.289 0.000 1.929 19 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 19 A C 2.193 179.622 177.584 -0.259 0.000 1.176 19 A CA 1.015 52.916 52.037 -0.227 0.000 0.628 19 A CB -0.419 18.513 19.000 -0.113 0.000 0.816 19 A HN 0.365 nan 8.150 nan 0.000 0.444 20 L N -0.412 120.576 121.223 -0.393 0.000 2.079 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 20 L C 2.505 179.246 176.870 -0.216 0.000 1.081 20 L CA 1.036 55.671 54.840 -0.342 0.000 0.752 20 L CB -0.486 41.289 42.059 -0.474 0.000 0.896 20 L HN 0.423 nan 8.230 nan 0.000 0.433 21 L N -0.907 120.190 121.223 -0.210 0.000 2.007 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 21 L C 2.744 179.563 176.870 -0.085 0.000 1.073 21 L CA 1.303 56.062 54.840 -0.136 0.000 0.744 21 L CB -0.550 41.432 42.059 -0.129 0.000 0.898 21 L HN 0.187 nan 8.230 nan 0.000 0.435 22 R N -0.079 120.333 120.500 -0.148 0.000 2.119 22 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 22 R C 1.162 177.451 176.300 -0.019 0.000 1.088 22 R CA 1.103 57.156 56.100 -0.078 0.000 0.984 22 R CB -0.134 29.907 30.300 -0.432 0.000 0.884 22 R HN 0.336 nan 8.270 nan 0.000 0.447 23 D N -0.396 119.954 120.400 -0.083 0.000 2.379 23 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 23 D C 0.565 176.814 176.300 -0.084 0.000 1.065 23 D CA 0.619 54.586 54.000 -0.054 0.000 0.848 23 D CB 0.682 41.454 40.800 -0.047 0.000 0.949 23 D HN 0.221 nan 8.370 nan 0.000 0.509 24 T N -3.047 111.423 114.554 -0.139 0.000 2.804 24 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 24 T C 0.131 174.697 174.700 -0.223 0.000 1.099 24 T CA -0.822 61.127 62.100 -0.252 0.000 1.011 24 T CB 1.271 69.855 68.868 -0.473 0.000 1.291 24 T HN -0.281 nan 8.240 nan 0.000 0.523 25 N N -0.713 117.808 118.700 -0.299 0.000 2.203 25 N HA 0.159 4.899 4.740 -0.000 0.000 0.207 25 N C -0.317 175.138 175.510 -0.090 0.000 1.130 25 N CA -0.321 52.632 53.050 -0.161 0.000 0.861 25 N CB 0.019 38.445 38.487 -0.102 0.000 1.005 25 N HN 0.488 nan 8.380 nan 0.000 0.507 26 H N 0.257 119.298 119.070 -0.048 0.000 2.929 26 H HA 0.126 4.682 4.556 -0.000 0.000 0.358 26 H C 0.234 175.517 175.328 -0.074 0.000 1.111 26 H CA 0.303 56.320 56.048 -0.051 0.000 1.409 26 H CB 0.593 30.324 29.762 -0.051 0.000 1.373 26 H HN -0.057 nan 8.280 nan 0.000 0.610 27 S N 0.738 116.482 115.700 0.072 0.000 2.525 27 S HA 0.429 4.898 4.470 -0.000 0.000 0.290 27 S C -0.369 174.215 174.600 -0.027 0.000 1.152 27 S CA -0.804 57.390 58.200 -0.010 0.000 1.072 27 S CB 1.216 64.406 63.200 -0.015 0.000 1.027 27 S HN 0.311 nan 8.310 nan 0.000 0.500 28 V N 3.733 123.614 119.914 -0.054 0.000 2.444 28 V HA 0.478 4.597 4.120 -0.000 0.000 0.294 28 V C -0.705 175.340 176.094 -0.081 0.000 1.022 28 V CA -0.659 61.602 62.300 -0.065 0.000 0.850 28 V CB 1.588 33.362 31.823 -0.083 0.000 0.992 28 V HN 0.645 nan 8.190 nan 0.000 0.426 29 V N 6.410 126.252 119.914 -0.121 0.000 2.378 29 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 29 V C -0.173 175.826 176.094 -0.157 0.000 1.016 29 V CA -0.415 61.753 62.300 -0.220 0.000 0.840 29 V CB 1.743 33.354 31.823 -0.353 0.000 0.994 29 V HN 0.701 nan 8.190 nan 0.000 0.431 30 I N 5.201 125.694 120.570 -0.128 0.000 2.315 30 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 30 I C -0.156 175.936 176.117 -0.042 0.000 1.006 30 I CA -0.540 60.722 61.300 -0.063 0.000 1.265 30 I CB 1.816 39.791 38.000 -0.042 0.000 1.387 30 I HN 0.468 nan 8.210 nan 0.000 0.475 31 V N 6.777 126.693 119.914 0.003 0.000 2.370 31 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 31 V C -0.998 175.147 176.094 0.086 0.000 1.023 31 V CA 0.105 62.463 62.300 0.097 0.000 0.857 31 V CB 1.450 33.370 31.823 0.163 0.000 0.985 31 V HN 0.770 nan 8.190 nan 0.000 0.443 32 D N 3.443 123.890 120.400 0.078 0.000 2.977 32 D HA 0.254 4.894 4.640 -0.000 0.000 0.220 32 D C 0.530 176.820 176.300 -0.015 0.000 1.267 32 D CA 0.245 54.257 54.000 0.020 0.000 0.884 32 D CB 2.732 43.538 40.800 0.010 0.000 1.667 32 D HN 0.661 nan 8.370 nan 0.000 0.536 33 S N 2.460 118.129 115.700 -0.051 0.000 2.558 33 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 33 S C 1.540 176.111 174.600 -0.047 0.000 0.975 33 S CA -0.003 58.144 58.200 -0.089 0.000 0.912 33 S CB -0.340 62.799 63.200 -0.101 0.000 0.776 33 S HN 0.658 nan 8.310 nan 0.000 0.526 34 L N -0.399 120.813 121.223 -0.019 0.000 4.232 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.415 34 L C 1.433 178.309 176.870 0.009 0.000 1.168 34 L CA 0.369 55.215 54.840 0.011 0.000 0.966 34 L CB -2.468 39.603 42.059 0.019 0.000 2.052 34 L HN 0.346 nan 8.230 nan 0.000 0.887 35 V N 0.546 120.463 119.914 0.005 0.000 2.490 35 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 35 V C 2.073 178.174 176.094 0.012 0.000 1.061 35 V CA 2.614 64.934 62.300 0.034 0.000 1.064 35 V CB 0.096 31.980 31.823 0.103 0.000 0.670 35 V HN 0.597 nan 8.190 nan 0.000 0.461 36 G N -1.154 107.650 108.800 0.007 0.000 3.042 36 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 36 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 36 G C 1.082 175.945 174.900 -0.061 0.000 1.166 36 G CA 0.883 45.976 45.100 -0.012 0.000 0.767 36 G HN 0.655 nan 8.290 nan 0.000 0.546 37 T N -3.342 111.189 114.554 -0.038 0.000 3.288 37 T HA 0.195 4.544 4.350 -0.000 0.000 0.293 37 T C 0.779 175.563 174.700 0.140 0.000 1.008 37 T CA -0.143 61.993 62.100 0.060 0.000 0.929 37 T CB -0.455 68.507 68.868 0.157 0.000 1.152 37 T HN 0.406 nan 8.240 nan 0.000 0.517 38 H N 0.698 119.811 119.070 0.070 0.000 2.958 38 H HA -0.202 4.354 4.556 -0.000 0.000 0.274 38 H C 1.516 176.872 175.328 0.047 0.000 1.184 38 H CA 1.040 57.121 56.048 0.055 0.000 1.143 38 H CB -1.866 27.928 29.762 0.053 0.000 1.297 38 H HN 1.071 nan 8.280 nan 0.000 0.356 39 G N -0.124 108.739 108.800 0.105 0.000 2.153 39 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.252 39 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.252 39 G C 0.171 175.116 174.900 0.074 0.000 0.994 39 G CA 1.027 46.169 45.100 0.071 0.000 0.698 39 G HN 0.472 nan 8.290 nan 0.000 0.521 40 K N -0.185 120.282 120.400 0.112 0.000 2.267 40 K HA 0.748 5.068 4.320 -0.000 0.000 0.246 40 K C 0.867 177.515 176.600 0.079 0.000 0.954 40 K CA -0.068 56.276 56.287 0.095 0.000 0.824 40 K CB 1.677 34.253 32.500 0.126 0.000 1.167 40 K HN 0.351 nan 8.250 nan 0.000 0.431 41 S N -0.594 115.088 115.700 -0.029 0.000 2.960 41 S HA 0.088 4.558 4.470 -0.000 0.000 0.256 41 S C -0.017 174.389 174.600 -0.324 0.000 1.017 41 S CA -0.403 57.647 58.200 -0.250 0.000 1.144 41 S CB -0.078 62.998 63.200 -0.207 0.000 1.109 41 S HN 0.534 nan 8.310 nan 0.000 0.638 42 D N 3.066 123.394 120.400 -0.120 0.000 2.203 42 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 42 D C 1.849 178.074 176.300 -0.123 0.000 0.997 42 D CA 1.949 55.907 54.000 -0.071 0.000 0.863 42 D CB -0.624 40.196 40.800 0.033 0.000 0.928 42 D HN 0.865 nan 8.370 nan 0.000 0.458 43 H N -0.335 118.587 119.070 -0.246 0.000 2.555 43 H HA 0.129 4.685 4.556 -0.000 0.000 0.269 43 H C 0.249 175.464 175.328 -0.189 0.000 0.988 43 H CA 0.032 55.900 56.048 -0.300 0.000 1.178 43 H CB -0.544 28.722 29.762 -0.827 0.000 1.373 43 H HN -0.045 nan 8.280 nan 0.000 0.588 44 V N 2.425 121.975 119.914 -0.607 0.000 2.530 44 V HA -0.018 4.102 4.120 -0.000 0.000 0.282 44 V C 0.625 176.614 176.094 -0.175 0.000 1.048 44 V CA -0.256 61.812 62.300 -0.386 0.000 0.997 44 V CB 1.346 32.938 31.823 -0.384 0.000 0.987 44 V HN 0.347 nan 8.190 nan 0.000 0.477 45 E N 3.023 123.158 120.200 -0.108 0.000 2.614 45 E HA 0.057 4.407 4.350 -0.000 0.000 0.321 45 E C 0.731 177.338 176.600 0.011 0.000 1.354 45 E CA -0.196 56.180 56.400 -0.041 0.000 1.469 45 E CB -0.163 29.511 29.700 -0.043 0.000 1.197 45 E HN 0.907 nan 8.360 nan 0.000 0.497 46 T N -2.575 111.968 114.554 -0.019 0.000 2.788 46 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 46 T C 1.295 175.963 174.700 -0.053 0.000 1.007 46 T CA -0.798 61.292 62.100 -0.017 0.000 1.005 46 T CB 1.906 70.724 68.868 -0.084 0.000 1.012 46 T HN 0.283 nan 8.240 nan 0.000 0.530 47 R N 1.086 121.390 120.500 -0.326 0.000 2.112 47 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 47 R C 2.289 178.464 176.300 -0.207 0.000 1.137 47 R CA 2.496 58.278 56.100 -0.530 0.000 0.944 47 R CB -0.608 29.068 30.300 -1.039 0.000 0.857 47 R HN 0.957 nan 8.270 nan 0.000 0.435 48 E N 0.024 120.121 120.200 -0.172 0.000 2.077 48 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 48 E C 1.586 178.156 176.600 -0.050 0.000 0.989 48 E CA 1.672 58.014 56.400 -0.095 0.000 0.800 48 E CB -0.605 29.046 29.700 -0.083 0.000 0.746 48 E HN 0.576 nan 8.360 nan 0.000 0.452 49 N N 0.856 119.529 118.700 -0.046 0.000 2.106 49 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 49 N C 2.008 177.527 175.510 0.015 0.000 1.029 49 N CA 1.389 54.429 53.050 -0.017 0.000 0.848 49 N CB 0.007 38.473 38.487 -0.035 0.000 1.007 49 N HN -0.043 nan 8.380 nan 0.000 0.423 50 V N 1.179 121.111 119.914 0.030 0.000 2.594 50 V HA -0.192 3.927 4.120 -0.000 0.000 0.253 50 V C 2.170 178.306 176.094 0.070 0.000 1.069 50 V CA 1.758 64.103 62.300 0.075 0.000 1.082 50 V CB -0.804 31.096 31.823 0.127 0.000 0.680 50 V HN 0.372 nan 8.190 nan 0.000 0.469 51 A N -0.282 122.561 122.820 0.038 0.000 1.970 51 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 51 A C 2.370 179.969 177.584 0.025 0.000 1.170 51 A CA 1.407 53.461 52.037 0.028 0.000 0.645 51 A CB -0.393 18.609 19.000 0.003 0.000 0.816 51 A HN 0.460 nan 8.150 nan 0.000 0.447 52 R N 0.018 120.531 120.500 0.021 0.000 2.075 52 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 52 R C 2.296 178.619 176.300 0.038 0.000 1.126 52 R CA 1.680 57.794 56.100 0.023 0.000 0.963 52 R CB -0.204 30.106 30.300 0.018 0.000 0.858 52 R HN 0.519 nan 8.270 nan 0.000 0.435 53 K N 0.502 120.934 120.400 0.054 0.000 2.063 53 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 53 K C 2.035 178.676 176.600 0.067 0.000 1.048 53 K CA 1.441 57.771 56.287 0.072 0.000 0.928 53 K CB -0.184 32.373 32.500 0.097 0.000 0.713 53 K HN 0.186 nan 8.250 nan 0.000 0.442 54 L N 1.595 122.854 121.223 0.061 0.000 2.079 54 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 54 L C 2.750 179.638 176.870 0.030 0.000 1.081 54 L CA 1.727 56.594 54.840 0.045 0.000 0.752 54 L CB -0.313 41.770 42.059 0.040 0.000 0.896 54 L HN 0.359 nan 8.230 nan 0.000 0.433 55 Q N -1.392 118.424 119.800 0.027 0.000 2.016 55 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 55 Q C 2.170 178.183 176.000 0.021 0.000 0.978 55 Q CA 1.517 57.332 55.803 0.019 0.000 0.833 55 Q CB -0.067 28.680 28.738 0.016 0.000 0.895 55 Q HN 0.494 nan 8.270 nan 0.000 0.427 56 Q N 0.604 120.421 119.800 0.028 0.000 2.226 56 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 56 Q C 0.956 176.974 176.000 0.029 0.000 0.975 56 Q CA 0.940 56.760 55.803 0.028 0.000 0.866 56 Q CB -0.240 28.518 28.738 0.033 0.000 0.915 56 Q HN 0.335 nan 8.270 nan 0.000 0.440 57 S N 1.232 116.953 115.700 0.035 0.000 2.548 57 S HA 0.169 4.639 4.470 -0.000 0.000 0.277 57 S C -0.165 174.447 174.600 0.020 0.000 1.315 57 S CA -0.766 57.454 58.200 0.035 0.000 1.050 57 S CB 1.140 64.369 63.200 0.048 0.000 0.918 57 S HN -0.029 nan 8.310 nan 0.000 0.497 58 D N 1.470 121.880 120.400 0.017 0.000 2.326 58 D HA 0.673 5.313 4.640 -0.000 0.000 0.251 58 D C 0.702 177.005 176.300 0.004 0.000 1.023 58 D CA 0.545 54.550 54.000 0.008 0.000 0.966 58 D CB 1.387 42.192 40.800 0.007 0.000 1.156 58 D HN 1.076 nan 8.370 nan 0.000 0.494 59 G N 1.020 109.818 108.800 -0.004 0.000 2.707 59 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.686 59 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.686 59 G C -2.673 172.213 174.900 -0.025 0.000 1.315 59 G CA -1.209 43.884 45.100 -0.012 0.000 0.832 59 G HN 0.403 nan 8.290 nan 0.000 0.573 60 P HA 0.299 nan 4.420 nan 0.000 0.267 60 P C 0.227 177.476 177.300 -0.086 0.000 1.200 60 P CA -0.001 63.065 63.100 -0.057 0.000 0.772 60 P CB 0.383 32.046 31.700 -0.062 0.000 0.855 61 K N 3.498 123.839 120.400 -0.098 0.000 2.489 61 K HA 0.102 4.422 4.320 -0.000 0.000 0.278 61 K C -1.712 174.736 176.600 -0.253 0.000 1.000 61 K CA -0.873 55.328 56.287 -0.144 0.000 1.012 61 K CB -0.411 32.019 32.500 -0.116 0.000 0.903 61 K HN 0.466 nan 8.250 nan 0.000 0.485 62 P HA 0.117 nan 4.420 nan 0.000 0.274 62 P C -2.319 174.518 177.300 -0.773 0.000 1.246 62 P CA -1.501 61.114 63.100 -0.808 0.000 0.795 62 P CB 0.310 31.145 31.700 -1.441 0.000 1.006 63 P HA -0.123 nan 4.420 nan 0.000 0.215 63 P C 1.138 178.317 177.300 -0.201 0.000 1.153 63 P CA 1.446 64.342 63.100 -0.340 0.000 0.853 63 P CB -0.471 31.129 31.700 -0.166 0.000 0.788 64 W N -0.528 120.763 121.300 -0.015 0.000 2.961 64 W HA 0.363 5.023 4.660 -0.000 0.000 0.240 64 W C 1.747 178.257 176.519 -0.015 0.000 1.305 64 W CA 0.298 57.628 57.345 -0.025 0.000 1.465 64 W CB -1.847 27.596 29.460 -0.028 0.000 1.135 64 W HN -0.140 nan 8.180 nan 0.000 0.688 65 A N 0.878 123.598 122.820 -0.167 0.000 2.042 65 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 65 A C 1.243 178.868 177.584 0.069 0.000 1.167 65 A CA 2.085 54.100 52.037 -0.038 0.000 0.649 65 A CB -0.634 18.288 19.000 -0.132 0.000 0.809 65 A HN 0.273 nan 8.150 nan 0.000 0.457 66 D N -0.401 120.030 120.400 0.052 0.000 2.894 66 D HA 0.181 4.820 4.640 -0.000 0.000 0.273 66 D C -0.242 176.073 176.300 0.025 0.000 1.328 66 D CA -0.029 54.008 54.000 0.062 0.000 0.845 66 D CB 0.166 40.982 40.800 0.028 0.000 1.072 66 D HN 0.282 nan 8.370 nan 0.000 0.484 67 R N 0.911 121.441 120.500 0.051 0.000 2.637 67 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 67 R C -0.472 175.831 176.300 0.005 0.000 0.963 67 R CA -0.746 55.310 56.100 -0.073 0.000 0.901 67 R CB 1.500 31.784 30.300 -0.027 0.000 1.160 67 R HN 0.038 nan 8.270 nan 0.000 0.457 68 Y N -1.866 118.437 120.300 0.005 0.000 2.644 68 Y HA 0.826 5.376 4.550 -0.000 0.000 0.338 68 Y C -1.028 174.852 175.900 -0.032 0.000 1.119 68 Y CA -1.560 56.531 58.100 -0.015 0.000 1.060 68 Y CB 1.056 39.510 38.460 -0.009 0.000 1.294 68 Y HN 0.679 nan 8.280 nan 0.000 0.472 69 A N 1.035 123.966 122.820 0.185 0.000 2.294 69 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 69 A C -0.573 177.108 177.584 0.160 0.000 1.133 69 A CA -0.525 51.566 52.037 0.089 0.000 0.836 69 A CB 0.422 19.417 19.000 -0.008 0.000 1.190 69 A HN 1.404 nan 8.150 nan 0.000 0.492 70 A N 0.471 123.328 122.820 0.061 0.000 2.289 70 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 70 A C -0.634 176.903 177.584 -0.079 0.000 1.208 70 A CA -0.310 51.735 52.037 0.014 0.000 0.845 70 A CB 0.114 19.082 19.000 -0.053 0.000 1.125 70 A HN 1.268 nan 8.150 nan 0.000 0.517 71 L N 2.684 123.881 121.223 -0.042 0.000 2.277 71 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 71 L C -0.588 176.283 176.870 0.001 0.000 1.028 71 L CA 0.115 54.931 54.840 -0.040 0.000 0.835 71 L CB 0.965 42.998 42.059 -0.042 0.000 1.215 71 L HN 0.598 nan 8.230 nan 0.000 0.425 72 E N 4.674 124.882 120.200 0.015 0.000 2.081 72 E HA 0.250 4.600 4.350 -0.000 0.000 0.276 72 E C -0.875 175.900 176.600 0.292 0.000 0.950 72 E CA -0.415 56.080 56.400 0.159 0.000 0.776 72 E CB 1.942 31.680 29.700 0.064 0.000 1.094 72 E HN 0.329 nan 8.360 nan 0.000 0.402 73 V N 3.133 123.184 119.914 0.229 0.000 2.387 73 V HA 0.590 4.710 4.120 -0.000 0.000 0.260 73 V C 0.717 176.651 176.094 -0.267 0.000 1.054 73 V CA 0.174 62.502 62.300 0.047 0.000 0.967 73 V CB 0.579 32.404 31.823 0.003 0.000 1.036 73 V HN 0.772 nan 8.190 nan 0.000 0.481 74 G N 3.748 112.264 108.800 -0.473 0.000 2.322 74 G HA2 0.245 4.205 3.960 -0.000 0.000 0.295 74 G HA3 0.245 4.205 3.960 -0.000 0.000 0.295 74 G C -1.906 172.675 174.900 -0.531 0.000 1.369 74 G CA -0.716 43.746 45.100 -1.063 0.000 0.821 74 G HN 0.423 nan 8.290 nan 0.000 0.536 75 D N 0.217 120.367 120.400 -0.417 0.000 2.264 75 D HA 0.283 4.923 4.640 -0.000 0.000 0.250 75 D C 1.919 178.258 176.300 0.065 0.000 1.113 75 D CA 0.052 53.983 54.000 -0.116 0.000 0.871 75 D CB 1.909 42.658 40.800 -0.084 0.000 1.167 75 D HN 0.619 nan 8.370 nan 0.000 0.447 76 V N 2.513 122.498 119.914 0.119 0.000 3.383 76 V HA -0.037 4.083 4.120 -0.000 0.000 0.272 76 V C 1.616 177.795 176.094 0.143 0.000 1.181 76 V CA 0.982 63.398 62.300 0.193 0.000 1.171 76 V CB -0.586 31.354 31.823 0.195 0.000 0.800 76 V HN 0.415 nan 8.190 nan 0.000 0.515 77 R N 0.894 121.450 120.500 0.094 0.000 2.265 77 R HA 0.198 4.538 4.340 -0.000 0.000 0.194 77 R C 1.177 177.523 176.300 0.077 0.000 0.931 77 R CA 0.428 56.571 56.100 0.072 0.000 1.032 77 R CB -0.126 30.204 30.300 0.050 0.000 0.980 77 R HN 0.697 nan 8.270 nan 0.000 0.497 78 N N 2.275 121.032 118.700 0.095 0.000 2.466 78 N HA -0.073 4.666 4.740 -0.000 0.000 0.263 78 N C 1.034 176.642 175.510 0.164 0.000 1.178 78 N CA -0.126 52.988 53.050 0.108 0.000 0.983 78 N CB 0.599 39.133 38.487 0.078 0.000 1.331 78 N HN 0.201 nan 8.380 nan 0.000 0.500 79 E N 3.118 123.382 120.200 0.108 0.000 2.097 79 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 79 E C 0.376 177.036 176.600 0.101 0.000 1.000 79 E CA 1.573 58.026 56.400 0.087 0.000 0.804 79 E CB 0.113 29.841 29.700 0.047 0.000 0.740 79 E HN 0.651 nan 8.360 nan 0.000 0.454 80 D N 0.128 120.595 120.400 0.111 0.000 2.120 80 D HA -0.210 4.429 4.640 -0.000 0.000 0.191 80 D C 1.683 178.074 176.300 0.152 0.000 0.994 80 D CA 1.476 55.545 54.000 0.115 0.000 0.838 80 D CB -0.806 40.062 40.800 0.113 0.000 0.976 80 D HN 0.259 nan 8.370 nan 0.000 0.447 81 F N 1.129 121.111 119.950 0.053 0.000 2.063 81 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 81 F C 2.230 178.084 175.800 0.090 0.000 1.109 81 F CA 1.309 59.347 58.000 0.063 0.000 1.212 81 F CB -0.539 38.492 39.000 0.052 0.000 0.973 81 F HN -0.021 nan 8.300 nan 0.000 0.480 82 L N 1.176 122.464 121.223 0.108 0.000 2.042 82 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 82 L C 2.158 179.057 176.870 0.049 0.000 1.076 82 L CA 1.943 56.815 54.840 0.052 0.000 0.749 82 L CB -1.247 40.912 42.059 0.166 0.000 0.893 82 L HN 0.163 nan 8.230 nan 0.000 0.432 83 N N 0.140 118.861 118.700 0.036 0.000 2.043 83 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 83 N C 1.711 177.258 175.510 0.061 0.000 1.037 83 N CA 1.630 54.722 53.050 0.070 0.000 0.851 83 N CB -0.814 37.739 38.487 0.110 0.000 1.027 83 N HN 0.524 nan 8.380 nan 0.000 0.422 84 G N 0.148 108.946 108.800 -0.004 0.000 2.625 84 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 84 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 84 G C 1.534 176.379 174.900 -0.092 0.000 1.132 84 G CA 0.283 45.364 45.100 -0.032 0.000 0.782 84 G HN 0.178 nan 8.290 nan 0.000 0.538 85 V N -0.577 119.246 119.914 -0.153 0.000 2.685 85 V HA 0.141 4.260 4.120 -0.000 0.000 0.244 85 V C 2.113 178.157 176.094 -0.083 0.000 1.054 85 V CA 0.654 62.865 62.300 -0.148 0.000 1.076 85 V CB -0.377 31.232 31.823 -0.358 0.000 0.725 85 V HN 0.310 nan 8.190 nan 0.000 0.467 86 F N 0.618 120.422 119.950 -0.242 0.000 2.456 86 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 86 F C 2.318 178.019 175.800 -0.164 0.000 1.104 86 F CA 1.326 59.127 58.000 -0.331 0.000 1.435 86 F CB -0.611 37.821 39.000 -0.946 0.000 1.078 86 F HN 0.081 nan 8.300 nan 0.000 0.546 87 T N -0.182 114.425 114.554 0.088 0.000 2.612 87 T HA -0.103 4.247 4.350 -0.000 0.000 0.251 87 T C 2.106 176.808 174.700 0.003 0.000 1.090 87 T CA 1.059 63.211 62.100 0.087 0.000 1.198 87 T CB -0.206 68.706 68.868 0.073 0.000 0.878 87 T HN 0.058 nan 8.240 nan 0.000 0.401 88 R N 0.624 121.088 120.500 -0.059 0.000 2.132 88 R HA -0.136 4.204 4.340 -0.000 0.000 0.233 88 R C 2.346 178.507 176.300 -0.232 0.000 1.125 88 R CA 1.830 57.819 56.100 -0.184 0.000 0.914 88 R CB -0.650 29.471 30.300 -0.298 0.000 0.845 88 R HN 0.557 nan 8.270 nan 0.000 0.431 89 H N -0.155 118.860 119.070 -0.092 0.000 2.556 89 H HA 0.099 4.655 4.556 -0.000 0.000 0.268 89 H C 1.033 176.292 175.328 -0.114 0.000 0.996 89 H CA 0.523 56.506 56.048 -0.108 0.000 1.157 89 H CB -0.191 29.481 29.762 -0.150 0.000 1.355 89 H HN 0.237 nan 8.280 nan 0.000 0.597 90 G N 2.361 111.151 108.800 -0.017 0.000 2.572 90 G HA2 0.232 4.192 3.960 -0.000 0.000 0.261 90 G HA3 0.232 4.192 3.960 -0.000 0.000 0.261 90 G C -2.097 172.810 174.900 0.012 0.000 1.197 90 G CA -0.902 44.194 45.100 -0.007 0.000 0.870 90 G HN 0.067 nan 8.290 nan 0.000 0.548 91 P HA 0.286 nan 4.420 nan 0.000 0.283 91 P C -0.233 177.075 177.300 0.012 0.000 1.412 91 P CA -0.678 62.448 63.100 0.042 0.000 0.912 91 P CB 0.929 32.660 31.700 0.051 0.000 1.132 92 I N 3.279 123.836 120.570 -0.022 0.000 2.683 92 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 92 I C 1.304 177.425 176.117 0.007 0.000 1.175 92 I CA 0.535 61.791 61.300 -0.073 0.000 1.429 92 I CB -0.094 37.755 38.000 -0.251 0.000 1.371 92 I HN 0.382 nan 8.210 nan 0.000 0.569 93 D N 4.280 124.673 120.400 -0.011 0.000 2.379 93 D HA 0.233 4.872 4.640 -0.000 0.000 0.218 93 D C 0.438 176.746 176.300 0.013 0.000 1.006 93 D CA 0.588 54.592 54.000 0.006 0.000 0.893 93 D CB 1.085 41.875 40.800 -0.017 0.000 1.019 93 D HN 0.612 nan 8.370 nan 0.000 0.503 94 A N 0.678 123.496 122.820 -0.002 0.000 2.486 94 A HA 0.549 4.869 4.320 -0.000 0.000 0.300 94 A C -1.086 176.524 177.584 0.042 0.000 1.048 94 A CA -0.490 51.561 52.037 0.024 0.000 0.696 94 A CB 2.122 21.122 19.000 0.001 0.000 1.278 94 A HN -0.090 nan 8.150 nan 0.000 0.405 95 V N 1.982 121.950 119.914 0.090 0.000 2.417 95 V HA 0.485 4.604 4.120 -0.000 0.000 0.291 95 V C -0.518 175.663 176.094 0.145 0.000 1.024 95 V CA -0.442 61.931 62.300 0.121 0.000 0.861 95 V CB 1.675 33.599 31.823 0.167 0.000 0.985 95 V HN 0.675 nan 8.190 nan 0.000 0.436 96 V N 4.673 124.673 119.914 0.144 0.000 2.334 96 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 96 V C -0.495 175.693 176.094 0.157 0.000 1.016 96 V CA -0.651 61.722 62.300 0.121 0.000 0.832 96 V CB 1.187 33.023 31.823 0.022 0.000 0.999 96 V HN 0.895 nan 8.190 nan 0.000 0.439 97 H N 5.766 124.907 119.070 0.118 0.000 2.787 97 H HA 0.473 5.029 4.556 -0.000 0.000 0.275 97 H C 0.470 175.847 175.328 0.082 0.000 1.183 97 H CA -0.148 55.999 56.048 0.165 0.000 1.290 97 H CB 0.846 30.808 29.762 0.334 0.000 1.438 97 H HN 0.613 nan 8.280 nan 0.000 0.487 98 M N 2.961 122.415 119.600 -0.243 0.000 2.306 98 M HA 0.158 4.638 4.480 -0.000 0.000 0.292 98 M C 0.080 176.232 176.300 -0.246 0.000 1.018 98 M CA -0.216 54.961 55.300 -0.205 0.000 1.007 98 M CB 0.339 32.881 32.600 -0.098 0.000 1.510 98 M HN 0.481 nan 8.290 nan 0.000 0.537 99 C N 1.545 120.602 119.300 -0.406 0.000 2.463 99 C HA 0.930 5.390 4.460 -0.000 0.000 0.380 99 C C 0.485 175.310 174.990 -0.275 0.000 1.264 99 C CA -0.875 57.968 59.018 -0.292 0.000 2.161 99 C CB -0.017 27.573 27.740 -0.249 0.000 2.515 99 C HN 0.517 nan 8.230 nan 0.000 0.565 100 A N 1.549 124.226 122.820 -0.239 0.000 2.522 100 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 100 A C -1.544 175.866 177.584 -0.289 0.000 1.039 100 A CA -0.531 51.386 52.037 -0.201 0.000 0.643 100 A CB 0.182 19.186 19.000 0.006 0.000 1.310 100 A HN 0.697 nan 8.150 nan 0.000 0.436 101 F N 0.492 120.379 119.950 -0.105 0.000 2.421 101 F HA 0.590 5.116 4.527 -0.000 0.000 0.337 101 F C 1.191 177.036 175.800 0.075 0.000 1.105 101 F CA -0.252 57.601 58.000 -0.245 0.000 1.049 101 F CB 1.760 40.262 39.000 -0.830 0.000 1.139 101 F HN 0.570 nan 8.300 nan 0.000 0.479 102 L N 0.191 121.620 121.223 0.343 0.000 3.086 102 L HA 0.648 4.987 4.340 -0.000 0.000 0.274 102 L C 0.565 177.363 176.870 -0.120 0.000 1.184 102 L CA -0.397 54.511 54.840 0.114 0.000 1.002 102 L CB 0.079 42.213 42.059 0.124 0.000 1.383 102 L HN 0.447 nan 8.230 nan 0.000 0.582 103 A N 0.822 123.706 122.820 0.107 0.000 2.475 103 A HA 0.394 4.714 4.320 -0.000 0.000 0.293 103 A C 1.420 178.898 177.584 -0.177 0.000 1.252 103 A CA -0.126 51.880 52.037 -0.051 0.000 0.920 103 A CB 0.141 19.140 19.000 -0.001 0.000 1.125 103 A HN 0.132 nan 8.150 nan 0.000 0.528 104 V N 3.871 123.626 119.914 -0.265 0.000 2.317 104 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 104 V C 2.719 178.702 176.094 -0.184 0.000 1.065 104 V CA 2.775 64.938 62.300 -0.229 0.000 1.049 104 V CB -1.179 30.566 31.823 -0.129 0.000 0.651 104 V HN 0.951 nan 8.190 nan 0.000 0.450 105 G N -1.384 107.335 108.800 -0.135 0.000 2.404 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 105 G C 1.536 176.351 174.900 -0.143 0.000 1.174 105 G CA 0.809 45.836 45.100 -0.123 0.000 0.780 105 G HN 0.533 nan 8.290 nan 0.000 0.537 106 E N 0.905 121.025 120.200 -0.133 0.000 2.058 106 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 106 E C 2.854 179.304 176.600 -0.250 0.000 0.997 106 E CA 1.622 57.959 56.400 -0.106 0.000 0.801 106 E CB -0.199 29.517 29.700 0.027 0.000 0.746 106 E HN 0.509 nan 8.360 nan 0.000 0.450 107 S N -0.032 115.286 115.700 -0.637 0.000 2.374 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 107 S C 2.114 176.496 174.600 -0.363 0.000 1.037 107 S CA 1.667 59.302 58.200 -0.941 0.000 1.024 107 S CB -0.753 61.780 63.200 -1.112 0.000 0.861 107 S HN 0.163 nan 8.310 nan 0.000 0.456 108 V N 1.929 121.705 119.914 -0.230 0.000 2.407 108 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 108 V C 2.929 178.980 176.094 -0.072 0.000 1.055 108 V CA 2.096 64.328 62.300 -0.113 0.000 1.049 108 V CB -0.793 30.979 31.823 -0.085 0.000 0.662 108 V HN 0.476 nan 8.190 nan 0.000 0.455 109 R N -0.471 119.981 120.500 -0.079 0.000 2.193 109 R HA -0.008 4.331 4.340 -0.000 0.000 0.213 109 R C 0.390 176.681 176.300 -0.014 0.000 1.055 109 R CA 0.964 57.038 56.100 -0.042 0.000 0.995 109 R CB 0.159 30.432 30.300 -0.046 0.000 0.893 109 R HN 0.397 nan 8.270 nan 0.000 0.459 110 D N -1.262 119.133 120.400 -0.009 0.000 2.823 110 D HA 0.147 4.787 4.640 -0.000 0.000 0.255 110 D C -2.239 174.126 176.300 0.108 0.000 1.257 110 D CA -1.779 52.253 54.000 0.052 0.000 0.803 110 D CB 1.217 42.055 40.800 0.063 0.000 1.384 110 D HN -0.205 nan 8.370 nan 0.000 0.541 111 P HA -0.046 nan 4.420 nan 0.000 0.217 111 P C 1.849 179.368 177.300 0.365 0.000 1.150 111 P CA 0.608 63.823 63.100 0.192 0.000 0.832 111 P CB 0.461 32.346 31.700 0.308 0.000 0.787 112 L N -0.282 121.127 121.223 0.310 0.000 2.046 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 112 L C 2.619 179.652 176.870 0.270 0.000 1.077 112 L CA 1.563 56.578 54.840 0.292 0.000 0.747 112 L CB -0.806 41.352 42.059 0.165 0.000 0.896 112 L HN -0.015 nan 8.230 nan 0.000 0.432 113 K N -0.333 120.205 120.400 0.231 0.000 2.113 113 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 113 K C 2.102 178.854 176.600 0.253 0.000 1.047 113 K CA 1.837 58.236 56.287 0.187 0.000 0.928 113 K CB -0.124 32.429 32.500 0.089 0.000 0.716 113 K HN 0.198 nan 8.250 nan 0.000 0.446 114 Y N -1.087 119.302 120.300 0.148 0.000 2.365 114 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 114 Y C 1.839 177.795 175.900 0.093 0.000 1.119 114 Y CA 0.807 58.993 58.100 0.142 0.000 1.203 114 Y CB -0.169 38.299 38.460 0.014 0.000 1.026 114 Y HN 0.069 nan 8.280 nan 0.000 0.549 115 Y N -0.151 120.304 120.300 0.258 0.000 2.220 115 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 115 Y C 2.377 178.348 175.900 0.118 0.000 1.129 115 Y CA 1.372 59.565 58.100 0.155 0.000 1.161 115 Y CB -0.497 38.029 38.460 0.110 0.000 0.997 115 Y HN 0.078 nan 8.280 nan 0.000 0.522 116 D N 0.219 120.787 120.400 0.280 0.000 2.108 116 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 116 D C 1.900 178.285 176.300 0.141 0.000 0.995 116 D CA 1.792 55.900 54.000 0.180 0.000 0.834 116 D CB -0.394 40.501 40.800 0.157 0.000 0.967 116 D HN 0.225 nan 8.370 nan 0.000 0.446 117 N N -0.134 118.651 118.700 0.142 0.000 2.062 117 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 117 N C 1.472 176.999 175.510 0.028 0.000 1.042 117 N CA 1.545 54.616 53.050 0.036 0.000 0.845 117 N CB -0.257 38.179 38.487 -0.084 0.000 1.024 117 N HN 0.097 nan 8.380 nan 0.000 0.424 118 N N -0.604 118.136 118.700 0.067 0.000 2.188 118 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 118 N C 1.516 177.098 175.510 0.121 0.000 1.018 118 N CA 0.695 53.805 53.050 0.100 0.000 0.858 118 N CB -0.240 38.312 38.487 0.108 0.000 0.989 118 N HN 0.118 nan 8.380 nan 0.000 0.426 119 V N -0.236 119.753 119.914 0.126 0.000 2.575 119 V HA 0.023 4.143 4.120 -0.000 0.000 0.242 119 V C 2.217 178.345 176.094 0.057 0.000 1.045 119 V CA 0.533 62.892 62.300 0.098 0.000 1.065 119 V CB -0.099 31.818 31.823 0.157 0.000 0.717 119 V HN 0.004 nan 8.190 nan 0.000 0.467 120 V N 1.161 121.119 119.914 0.073 0.000 2.295 120 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 120 V C 2.677 178.793 176.094 0.036 0.000 1.049 120 V CA 2.253 64.581 62.300 0.046 0.000 1.024 120 V CB -1.400 30.456 31.823 0.056 0.000 0.648 120 V HN 0.593 nan 8.190 nan 0.000 0.447 121 G N 0.249 109.089 108.800 0.066 0.000 2.599 121 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 121 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 121 G C 1.583 176.511 174.900 0.048 0.000 1.193 121 G CA 1.494 46.659 45.100 0.107 0.000 0.778 121 G HN 0.477 nan 8.290 nan 0.000 0.589 122 I N 0.412 120.960 120.570 -0.037 0.000 2.361 122 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 122 I C 2.403 178.389 176.117 -0.218 0.000 1.133 122 I CA 0.852 61.954 61.300 -0.329 0.000 1.413 122 I CB -0.249 37.516 38.000 -0.390 0.000 1.073 122 I HN 0.187 nan 8.210 nan 0.000 0.424 123 L N 0.600 121.756 121.223 -0.113 0.000 1.994 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 123 L C 2.547 179.371 176.870 -0.076 0.000 1.071 123 L CA 1.737 56.527 54.840 -0.083 0.000 0.745 123 L CB -0.817 41.216 42.059 -0.044 0.000 0.892 123 L HN 0.105 nan 8.230 nan 0.000 0.431 124 R N -0.311 120.161 120.500 -0.047 0.000 2.091 124 R HA -0.118 4.221 4.340 -0.000 0.000 0.238 124 R C 2.221 178.488 176.300 -0.056 0.000 1.136 124 R CA 1.254 57.334 56.100 -0.033 0.000 0.959 124 R CB -1.484 28.824 30.300 0.014 0.000 0.856 124 R HN 0.351 nan 8.270 nan 0.000 0.437 125 L N 0.793 121.982 121.223 -0.058 0.000 1.994 125 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 125 L C 2.427 179.244 176.870 -0.089 0.000 1.071 125 L CA 1.533 56.344 54.840 -0.049 0.000 0.745 125 L CB -1.150 40.855 42.059 -0.090 0.000 0.892 125 L HN 0.168 nan 8.230 nan 0.000 0.431 126 L N -0.954 120.198 121.223 -0.119 0.000 2.187 126 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 126 L C 2.591 179.385 176.870 -0.127 0.000 1.100 126 L CA 0.990 55.767 54.840 -0.104 0.000 0.765 126 L CB -0.371 41.627 42.059 -0.101 0.000 0.904 126 L HN 0.405 nan 8.230 nan 0.000 0.437 127 Q N -0.561 119.161 119.800 -0.129 0.000 2.083 127 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 127 Q C 2.494 178.387 176.000 -0.179 0.000 0.969 127 Q CA 1.422 57.136 55.803 -0.148 0.000 0.838 127 Q CB -0.186 28.486 28.738 -0.110 0.000 0.900 127 Q HN 0.558 nan 8.270 nan 0.000 0.436 128 A N 0.507 123.193 122.820 -0.224 0.000 1.969 128 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 128 A C 1.983 179.366 177.584 -0.335 0.000 1.169 128 A CA 1.078 52.888 52.037 -0.379 0.000 0.635 128 A CB -0.424 18.072 19.000 -0.840 0.000 0.810 128 A HN 0.297 nan 8.150 nan 0.000 0.445 129 M N -1.170 118.304 119.600 -0.210 0.000 2.358 129 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 129 M C 1.704 177.972 176.300 -0.054 0.000 1.064 129 M CA 0.915 56.186 55.300 -0.048 0.000 1.093 129 M CB -0.195 32.415 32.600 0.017 0.000 1.401 129 M HN 0.343 nan 8.290 nan 0.000 0.440 130 L N -0.707 120.432 121.223 -0.140 0.000 2.168 130 L HA -0.016 4.324 4.340 -0.000 0.000 0.203 130 L C 1.904 178.678 176.870 -0.160 0.000 1.078 130 L CA 1.234 55.964 54.840 -0.184 0.000 0.780 130 L CB -0.798 41.059 42.059 -0.336 0.000 0.939 130 L HN 0.222 nan 8.230 nan 0.000 0.451 131 L N -1.070 120.040 121.223 -0.188 0.000 2.622 131 L HA -0.066 4.274 4.340 -0.000 0.000 0.233 131 L C 1.088 177.672 176.870 -0.477 0.000 1.156 131 L CA 1.556 56.221 54.840 -0.291 0.000 0.866 131 L CB -0.657 41.217 42.059 -0.308 0.000 0.980 131 L HN 0.398 nan 8.230 nan 0.000 0.448 132 H N -0.200 118.793 119.070 -0.128 0.000 2.750 132 H HA 0.174 4.730 4.556 -0.000 0.000 0.252 132 H C -0.040 175.304 175.328 0.027 0.000 1.176 132 H CA 0.015 56.049 56.048 -0.022 0.000 0.987 132 H CB 0.168 29.964 29.762 0.058 0.000 1.810 132 H HN 0.270 nan 8.280 nan 0.000 0.630 133 K N 0.222 120.659 120.400 0.063 0.000 3.333 133 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 133 K C 0.183 176.843 176.600 0.100 0.000 0.863 133 K CA 0.552 56.873 56.287 0.058 0.000 0.646 133 K CB -2.460 30.062 32.500 0.037 0.000 1.499 133 K HN 0.282 nan 8.250 nan 0.000 0.461 134 C N 2.318 121.701 119.300 0.138 0.000 2.388 134 C HA 0.305 4.765 4.460 -0.000 0.000 0.362 134 C C 1.170 176.222 174.990 0.102 0.000 1.266 134 C CA 0.114 59.216 59.018 0.141 0.000 2.028 134 C CB 0.674 28.551 27.740 0.228 0.000 2.440 134 C HN 0.761 nan 8.230 nan 0.000 0.547 135 D N 2.604 123.054 120.400 0.083 0.000 2.556 135 D HA 0.154 4.793 4.640 -0.000 0.000 0.237 135 D C -0.349 175.984 176.300 0.056 0.000 1.296 135 D CA -0.069 53.977 54.000 0.075 0.000 0.807 135 D CB 0.027 40.871 40.800 0.073 0.000 1.084 135 D HN 0.621 nan 8.370 nan 0.000 0.510 136 K N 0.900 121.336 120.400 0.060 0.000 2.507 136 K HA 0.539 4.858 4.320 -0.000 0.000 0.252 136 K C -1.290 175.362 176.600 0.086 0.000 0.943 136 K CA -0.635 55.685 56.287 0.055 0.000 0.808 136 K CB 2.942 35.460 32.500 0.029 0.000 1.142 136 K HN 0.047 nan 8.250 nan 0.000 0.426 137 I N 4.389 125.021 120.570 0.104 0.000 2.466 137 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 137 I C -1.152 175.058 176.117 0.155 0.000 1.026 137 I CA -1.048 60.331 61.300 0.131 0.000 1.078 137 I CB 0.972 39.044 38.000 0.120 0.000 1.249 137 I HN 0.508 nan 8.210 nan 0.000 0.429 138 I N 8.122 128.790 120.570 0.164 0.000 2.304 138 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 138 I C -0.582 175.681 176.117 0.242 0.000 1.018 138 I CA -0.358 61.042 61.300 0.165 0.000 1.260 138 I CB 0.742 38.818 38.000 0.126 0.000 1.390 138 I HN 0.402 nan 8.210 nan 0.000 0.475 139 F N 5.414 125.397 119.950 0.054 0.000 2.458 139 F HA 0.426 4.953 4.527 -0.000 0.000 0.336 139 F C 0.324 176.090 175.800 -0.057 0.000 1.114 139 F CA -0.768 57.265 58.000 0.055 0.000 0.987 139 F CB 1.520 40.552 39.000 0.054 0.000 1.130 139 F HN 0.384 nan 8.300 nan 0.000 0.458 140 S N 4.462 119.663 115.700 -0.833 0.000 2.416 140 S HA 0.278 4.748 4.470 -0.000 0.000 0.302 140 S C 0.148 173.805 174.600 -1.571 0.000 1.120 140 S CA -0.397 57.147 58.200 -1.093 0.000 1.067 140 S CB 0.512 63.353 63.200 -0.599 0.000 1.057 140 S HN 0.683 nan 8.310 nan 0.000 0.518 141 S N 2.177 117.150 115.700 -1.213 0.000 2.713 141 S HA 0.814 5.284 4.470 -0.000 0.000 0.296 141 S C -0.174 174.073 174.600 -0.587 0.000 1.114 141 S CA -0.569 57.187 58.200 -0.741 0.000 0.997 141 S CB 1.464 64.483 63.200 -0.300 0.000 1.249 141 S HN 0.651 nan 8.310 nan 0.000 0.534 142 S N -0.919 114.572 115.700 -0.348 0.000 2.537 142 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 142 S C 0.451 174.886 174.600 -0.275 0.000 1.142 142 S CA 0.031 58.089 58.200 -0.237 0.000 0.870 142 S CB 0.921 64.073 63.200 -0.080 0.000 1.112 142 S HN 1.148 nan 8.310 nan 0.000 0.466 143 A N 2.899 125.467 122.820 -0.420 0.000 2.139 143 A HA 0.084 4.404 4.320 -0.000 0.000 0.221 143 A C 1.999 179.446 177.584 -0.229 0.000 1.159 143 A CA 2.058 53.721 52.037 -0.624 0.000 0.662 143 A CB -1.084 17.012 19.000 -1.508 0.000 0.796 143 A HN 1.488 nan 8.150 nan 0.000 0.463 144 A N 0.107 122.839 122.820 -0.146 0.000 2.239 144 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 144 A C 1.829 179.347 177.584 -0.111 0.000 1.171 144 A CA 0.870 52.887 52.037 -0.034 0.000 0.768 144 A CB -0.861 18.236 19.000 0.162 0.000 0.790 144 A HN 0.963 nan 8.150 nan 0.000 0.478 145 I N -5.357 115.041 120.570 -0.288 0.000 2.617 145 I HA -0.027 4.143 4.170 -0.000 0.000 0.256 145 I C 1.834 177.746 176.117 -0.341 0.000 1.167 145 I CA 1.049 62.130 61.300 -0.365 0.000 1.469 145 I CB -0.362 37.333 38.000 -0.508 0.000 1.098 145 I HN 0.099 nan 8.210 nan 0.000 0.436 146 F N 2.357 122.290 119.950 -0.028 0.000 2.163 146 F HA 0.306 4.833 4.527 -0.000 0.000 0.297 146 F C 2.181 177.994 175.800 0.022 0.000 1.094 146 F CA 0.919 58.924 58.000 0.008 0.000 1.290 146 F CB -1.287 37.729 39.000 0.027 0.000 1.017 146 F HN 0.335 nan 8.300 nan 0.000 0.483 147 G N 0.518 109.422 108.800 0.174 0.000 2.574 147 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.286 147 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.286 147 G C -0.005 174.991 174.900 0.159 0.000 1.212 147 G CA 0.036 45.213 45.100 0.129 0.000 0.979 147 G HN 0.305 nan 8.290 nan 0.000 0.557 148 N N 1.896 120.676 118.700 0.133 0.000 2.458 148 N HA 0.551 5.291 4.740 -0.000 0.000 0.271 148 N C -2.011 173.568 175.510 0.116 0.000 1.210 148 N CA -0.686 52.441 53.050 0.128 0.000 0.978 148 N CB 0.387 38.941 38.487 0.111 0.000 1.206 148 N HN 0.342 nan 8.380 nan 0.000 0.536 149 P HA 0.180 nan 4.420 nan 0.000 0.280 149 P C -0.144 177.189 177.300 0.055 0.000 1.278 149 P CA 0.074 63.211 63.100 0.062 0.000 0.787 149 P CB 0.342 32.058 31.700 0.027 0.000 1.163 158 A N 2.648 125.323 122.820 -0.242 0.000 2.465 158 A HA 0.655 4.975 4.320 -0.000 0.000 0.292 158 A C -0.949 176.364 177.584 -0.451 0.000 1.041 158 A CA -0.605 51.159 52.037 -0.456 0.000 0.718 158 A CB 1.264 19.784 19.000 -0.801 0.000 1.266 158 A HN 0.459 nan 8.150 nan 0.000 0.403 159 E N 1.751 121.796 120.200 -0.258 0.000 2.281 159 E HA 0.521 4.871 4.350 -0.000 0.000 0.262 159 E C -2.614 174.083 176.600 0.162 0.000 0.933 159 E CA -2.143 54.240 56.400 -0.028 0.000 0.809 159 E CB 1.515 31.200 29.700 -0.025 0.000 1.242 159 E HN 0.400 nan 8.360 nan 0.000 0.418 160 P HA 0.002 nan 4.420 nan 0.000 0.264 160 P C -0.583 176.746 177.300 0.049 0.000 1.183 160 P CA 0.582 63.753 63.100 0.118 0.000 0.763 160 P CB 0.261 31.978 31.700 0.028 0.000 0.807 161 I N 2.877 123.460 120.570 0.022 0.000 2.416 161 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 161 I C 1.098 177.120 176.117 -0.157 0.000 1.051 161 I CA -0.006 61.228 61.300 -0.111 0.000 1.375 161 I CB 0.369 38.226 38.000 -0.237 0.000 1.407 161 I HN 0.348 nan 8.210 nan 0.000 0.516 162 D N 5.806 126.116 120.400 -0.151 0.000 2.312 162 D HA 0.151 4.791 4.640 -0.000 0.000 0.248 162 D C 1.352 177.623 176.300 -0.048 0.000 1.086 162 D CA -0.472 53.487 54.000 -0.068 0.000 0.948 162 D CB 1.544 42.327 40.800 -0.028 0.000 1.162 162 D HN 0.557 nan 8.370 nan 0.000 0.446 163 I N 0.569 121.174 120.570 0.058 0.000 2.194 163 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 163 I C 1.070 177.321 176.117 0.222 0.000 1.093 163 I CA 1.162 62.560 61.300 0.163 0.000 1.355 163 I CB -0.366 37.671 38.000 0.061 0.000 1.046 163 I HN 0.153 nan 8.210 nan 0.000 0.413 164 N N 1.996 120.772 118.700 0.127 0.000 2.314 164 N HA 0.286 5.026 4.740 -0.000 0.000 0.200 164 N C 0.511 176.115 175.510 0.157 0.000 1.135 164 N CA 0.496 53.628 53.050 0.136 0.000 0.835 164 N CB 0.168 38.699 38.487 0.074 0.000 0.989 164 N HN 0.481 nan 8.380 nan 0.000 0.478 165 A N 1.247 124.162 122.820 0.158 0.000 2.531 165 A HA -0.001 4.319 4.320 -0.000 0.000 0.236 165 A C 0.543 178.292 177.584 0.276 0.000 1.062 165 A CA -0.020 52.087 52.037 0.117 0.000 0.760 165 A CB 0.244 19.169 19.000 -0.127 0.000 0.995 165 A HN 0.130 nan 8.150 nan 0.000 0.501 166 K N 2.949 123.455 120.400 0.178 0.000 2.366 166 K HA 0.014 4.334 4.320 -0.000 0.000 0.279 166 K C -0.219 176.509 176.600 0.214 0.000 1.098 166 K CA 0.219 56.602 56.287 0.160 0.000 1.087 166 K CB 0.252 32.812 32.500 0.099 0.000 0.901 166 K HN 0.544 nan 8.250 nan 0.000 0.463 167 K N 1.860 122.367 120.400 0.178 0.000 2.383 167 K HA 0.026 4.346 4.320 -0.000 0.000 0.286 167 K C 0.170 176.809 176.600 0.066 0.000 1.051 167 K CA -0.043 56.306 56.287 0.102 0.000 0.974 167 K CB 1.123 33.581 32.500 -0.070 0.000 0.968 167 K HN 0.296 nan 8.250 nan 0.000 0.475 168 S N 3.898 119.646 115.700 0.080 0.000 2.204 168 S HA 0.278 4.747 4.470 -0.000 0.000 0.147 168 S C -2.616 172.014 174.600 0.050 0.000 1.711 168 S CA -1.472 56.765 58.200 0.063 0.000 1.274 168 S CB 0.267 63.514 63.200 0.079 0.000 1.257 168 S HN 0.264 nan 8.310 nan 0.000 0.404 169 P HA 0.126 nan 4.420 nan 0.000 0.265 169 P C 0.288 177.608 177.300 0.033 0.000 1.187 169 P CA 0.318 63.424 63.100 0.010 0.000 0.766 169 P CB 0.574 32.265 31.700 -0.014 0.000 0.820 170 E N 1.009 121.233 120.200 0.040 0.000 2.481 170 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 170 E C -0.217 176.403 176.600 0.033 0.000 1.027 170 E CA 0.057 56.485 56.400 0.048 0.000 0.900 170 E CB 0.262 30.002 29.700 0.067 0.000 0.993 170 E HN 0.446 nan 8.360 nan 0.000 0.482 171 S N -2.156 113.558 115.700 0.023 0.000 2.579 171 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 171 S C -2.397 172.185 174.600 -0.031 0.000 1.141 171 S CA -1.367 56.832 58.200 -0.002 0.000 0.843 171 S CB 1.742 64.946 63.200 0.007 0.000 1.122 171 S HN -0.260 nan 8.310 nan 0.000 0.468 172 P HA -0.130 nan 4.420 nan 0.000 0.216 172 P C 1.155 178.306 177.300 -0.248 0.000 1.150 172 P CA 1.164 64.133 63.100 -0.220 0.000 0.843 172 P CB -0.207 31.327 31.700 -0.277 0.000 0.787 173 Y N 0.750 120.882 120.300 -0.280 0.000 2.114 173 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 173 Y C 2.447 178.306 175.900 -0.069 0.000 1.165 173 Y CA 2.227 60.255 58.100 -0.121 0.000 1.148 173 Y CB -1.187 37.212 38.460 -0.101 0.000 0.972 173 Y HN -0.112 nan 8.280 nan 0.000 0.504 174 G N 0.151 108.910 108.800 -0.069 0.000 2.446 174 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 174 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 174 G C 1.572 176.371 174.900 -0.167 0.000 1.168 174 G CA 1.087 46.099 45.100 -0.147 0.000 0.771 174 G HN 0.388 nan 8.290 nan 0.000 0.551 175 E N 0.933 121.067 120.200 -0.109 0.000 2.058 175 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 175 E C 3.050 179.616 176.600 -0.056 0.000 0.997 175 E CA 1.472 57.847 56.400 -0.042 0.000 0.801 175 E CB -0.523 29.213 29.700 0.060 0.000 0.746 175 E HN 0.550 nan 8.360 nan 0.000 0.450 176 S N 0.379 115.989 115.700 -0.150 0.000 2.423 176 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 176 S C 1.730 176.292 174.600 -0.064 0.000 1.014 176 S CA 0.732 58.878 58.200 -0.090 0.000 0.965 176 S CB 0.081 63.202 63.200 -0.132 0.000 0.785 176 S HN -0.015 nan 8.310 nan 0.000 0.495 177 K N 0.921 121.226 120.400 -0.158 0.000 2.076 177 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 177 K C 2.059 178.660 176.600 0.001 0.000 1.051 177 K CA 0.724 56.979 56.287 -0.053 0.000 0.949 177 K CB -1.070 31.275 32.500 -0.259 0.000 0.726 177 K HN 0.406 nan 8.250 nan 0.000 0.443 178 L N 1.508 122.686 121.223 -0.077 0.000 1.994 178 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 178 L C 2.138 178.977 176.870 -0.052 0.000 1.071 178 L CA 1.339 56.136 54.840 -0.070 0.000 0.745 178 L CB -0.440 41.566 42.059 -0.089 0.000 0.892 178 L HN 0.048 nan 8.230 nan 0.000 0.431 179 I N -0.370 120.179 120.570 -0.034 0.000 2.113 179 I HA -0.410 3.760 4.170 -0.000 0.000 0.242 179 I C 2.649 178.709 176.117 -0.095 0.000 1.064 179 I CA 1.516 62.794 61.300 -0.036 0.000 1.320 179 I CB -0.792 37.223 38.000 0.025 0.000 1.028 179 I HN 0.407 nan 8.210 nan 0.000 0.406 180 A N 0.326 123.074 122.820 -0.121 0.000 1.915 180 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 180 A C 2.221 179.601 177.584 -0.341 0.000 1.198 180 A CA 2.347 54.208 52.037 -0.293 0.000 0.647 180 A CB -0.844 17.904 19.000 -0.421 0.000 0.825 180 A HN 0.532 nan 8.150 nan 0.000 0.456 181 E N -0.979 119.111 120.200 -0.183 0.000 2.077 181 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 181 E C 2.372 178.862 176.600 -0.183 0.000 0.989 181 E CA 1.031 57.393 56.400 -0.062 0.000 0.800 181 E CB -0.178 29.584 29.700 0.105 0.000 0.746 181 E HN 0.484 nan 8.360 nan 0.000 0.452 182 R N 0.181 120.579 120.500 -0.171 0.000 2.096 182 R HA -0.069 4.270 4.340 -0.000 0.000 0.235 182 R C 2.286 178.431 176.300 -0.259 0.000 1.127 182 R CA 0.959 56.931 56.100 -0.214 0.000 0.968 182 R CB -0.451 29.769 30.300 -0.133 0.000 0.861 182 R HN 0.281 nan 8.270 nan 0.000 0.440 183 M N 0.235 119.703 119.600 -0.219 0.000 2.108 183 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 183 M C 2.230 178.390 176.300 -0.233 0.000 1.066 183 M CA 1.671 56.853 55.300 -0.197 0.000 1.107 183 M CB -0.218 32.276 32.600 -0.177 0.000 1.356 183 M HN 0.055 nan 8.290 nan 0.000 0.406 184 I N -0.997 119.393 120.570 -0.299 0.000 2.286 184 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 184 I C 2.569 178.380 176.117 -0.509 0.000 1.104 184 I CA 0.926 62.063 61.300 -0.272 0.000 1.397 184 I CB -0.410 37.510 38.000 -0.133 0.000 1.072 184 I HN 0.252 nan 8.210 nan 0.000 0.417 185 R N 0.984 120.851 120.500 -1.055 0.000 2.117 185 R HA -0.224 4.115 4.340 -0.000 0.000 0.243 185 R C 1.454 177.456 176.300 -0.496 0.000 1.143 185 R CA 2.055 57.405 56.100 -1.249 0.000 0.968 185 R CB -0.187 29.435 30.300 -1.131 0.000 0.863 185 R HN 0.313 nan 8.270 nan 0.000 0.444 186 D N -0.565 119.618 120.400 -0.362 0.000 2.234 186 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 186 D C 1.676 177.840 176.300 -0.226 0.000 0.962 186 D CA 0.691 54.542 54.000 -0.248 0.000 0.855 186 D CB -0.150 40.527 40.800 -0.205 0.000 0.951 186 D HN 0.292 nan 8.370 nan 0.000 0.500 187 C N 0.715 119.926 119.300 -0.148 0.000 2.464 187 C HA 0.203 4.663 4.460 -0.000 0.000 0.278 187 C C 2.742 177.749 174.990 0.029 0.000 1.375 187 C CA 0.307 59.324 59.018 -0.002 0.000 1.761 187 C CB -0.711 27.115 27.740 0.144 0.000 1.944 187 C HN 0.331 nan 8.230 nan 0.000 0.509 188 A N 1.158 123.986 122.820 0.013 0.000 1.841 188 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 188 A C 2.027 179.615 177.584 0.006 0.000 1.199 188 A CA 2.203 54.312 52.037 0.121 0.000 0.621 188 A CB -0.845 18.267 19.000 0.186 0.000 0.835 188 A HN 0.481 nan 8.150 nan 0.000 0.445 189 E N -0.051 120.095 120.200 -0.090 0.000 2.147 189 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 189 E C 1.614 178.097 176.600 -0.195 0.000 1.005 189 E CA 2.052 58.368 56.400 -0.141 0.000 0.810 189 E CB -0.322 29.286 29.700 -0.155 0.000 0.736 189 E HN 0.521 nan 8.360 nan 0.000 0.460 190 A N -2.001 120.637 122.820 -0.303 0.000 2.192 190 A HA 0.160 4.480 4.320 -0.000 0.000 0.208 190 A C 0.744 178.039 177.584 -0.481 0.000 1.220 190 A CA 0.169 51.927 52.037 -0.466 0.000 0.900 190 A CB 0.127 18.704 19.000 -0.704 0.000 0.937 190 A HN 0.265 nan 8.150 nan 0.000 0.487 191 Y N -0.923 119.373 120.300 -0.007 0.000 2.527 191 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 191 Y C 1.456 177.391 175.900 0.059 0.000 1.138 191 Y CA -0.667 57.441 58.100 0.014 0.000 1.228 191 Y CB 0.073 38.539 38.460 0.009 0.000 1.252 191 Y HN 0.345 nan 8.280 nan 0.000 0.531 192 G N 1.747 110.658 108.800 0.185 0.000 2.314 192 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 192 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 192 G C -0.141 175.007 174.900 0.412 0.000 1.059 192 G CA 0.009 45.295 45.100 0.310 0.000 0.982 192 G HN 0.347 nan 8.290 nan 0.000 0.505 193 I N -0.264 120.505 120.570 0.333 0.000 2.365 193 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 193 I C 0.515 176.759 176.117 0.212 0.000 1.004 193 I CA -0.644 60.792 61.300 0.228 0.000 1.311 193 I CB 1.292 39.404 38.000 0.187 0.000 1.401 193 I HN -0.002 nan 8.210 nan 0.000 0.491 194 K N 4.312 124.743 120.400 0.051 0.000 2.276 194 K HA 0.470 4.790 4.320 -0.000 0.000 0.285 194 K C 0.010 176.676 176.600 0.109 0.000 1.062 194 K CA -0.097 56.177 56.287 -0.022 0.000 0.918 194 K CB 1.355 33.746 32.500 -0.182 0.000 1.055 194 K HN 0.764 nan 8.250 nan 0.000 0.477 195 G N 3.033 111.952 108.800 0.198 0.000 2.626 195 G HA2 0.585 4.545 3.960 -0.000 0.000 0.304 195 G HA3 0.585 4.545 3.960 -0.000 0.000 0.304 195 G C -0.902 174.070 174.900 0.120 0.000 1.385 195 G CA -0.565 44.684 45.100 0.249 0.000 0.957 195 G HN 0.513 nan 8.290 nan 0.000 0.504 196 I N 1.706 122.332 120.570 0.093 0.000 2.382 196 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 196 I C -0.257 175.893 176.117 0.055 0.000 1.002 196 I CA -0.630 60.668 61.300 -0.003 0.000 1.135 196 I CB 1.944 39.991 38.000 0.078 0.000 1.288 196 I HN 0.287 nan 8.210 nan 0.000 0.448 197 C N 7.217 126.493 119.300 -0.040 0.000 2.285 197 C HA 0.491 4.951 4.460 -0.000 0.000 0.335 197 C C 0.275 175.231 174.990 -0.057 0.000 1.267 197 C CA -0.713 58.343 59.018 0.064 0.000 1.762 197 C CB -0.248 27.585 27.740 0.156 0.000 2.365 197 C HN 0.533 nan 8.230 nan 0.000 0.527 198 L N 4.140 125.294 121.223 -0.115 0.000 2.277 198 L HA 0.389 4.728 4.340 -0.000 0.000 0.284 198 L C 0.142 176.866 176.870 -0.242 0.000 1.028 198 L CA -0.434 54.330 54.840 -0.127 0.000 0.835 198 L CB 0.412 42.380 42.059 -0.151 0.000 1.215 198 L HN 0.600 nan 8.230 nan 0.000 0.425 199 R N 3.063 123.523 120.500 -0.068 0.000 2.605 199 R HA 0.161 4.501 4.340 -0.000 0.000 0.271 199 R C -0.850 175.558 176.300 0.179 0.000 1.418 199 R CA -0.161 55.924 56.100 -0.026 0.000 1.102 199 R CB -0.763 29.628 30.300 0.152 0.000 1.131 199 R HN 0.226 nan 8.270 nan 0.000 0.554 200 Y N 2.103 122.415 120.300 0.020 0.000 2.597 200 Y HA 0.013 4.563 4.550 -0.000 0.000 0.336 200 Y C 1.070 177.067 175.900 0.162 0.000 1.216 200 Y CA -0.662 57.492 58.100 0.090 0.000 1.463 200 Y CB -0.079 38.382 38.460 0.002 0.000 1.303 200 Y HN 0.279 nan 8.280 nan 0.000 0.576 201 F N 0.502 120.535 119.950 0.138 0.000 2.558 201 F HA 0.212 4.739 4.527 -0.000 0.000 0.172 201 F C 0.652 176.449 175.800 -0.004 0.000 0.933 201 F CA -0.605 57.425 58.000 0.049 0.000 0.974 201 F CB -0.382 38.623 39.000 0.007 0.000 2.263 201 F HN 0.284 nan 8.300 nan 0.000 0.690 202 N N 0.479 119.221 118.700 0.070 0.000 2.555 202 N HA 0.413 5.153 4.740 -0.000 0.000 0.244 202 N C -0.901 174.610 175.510 0.001 0.000 1.114 202 N CA -0.153 52.844 53.050 -0.089 0.000 0.963 202 N CB 0.435 38.658 38.487 -0.440 0.000 1.276 202 N HN 0.493 nan 8.380 nan 0.000 0.510 203 A N 1.377 124.201 122.820 0.006 0.000 2.553 203 A HA 0.083 4.403 4.320 -0.000 0.000 0.258 203 A C 0.449 178.045 177.584 0.020 0.000 1.069 203 A CA -0.004 52.010 52.037 -0.039 0.000 0.767 203 A CB -0.390 18.543 19.000 -0.112 0.000 0.997 203 A HN 0.697 nan 8.150 nan 0.000 0.512 204 C N 1.753 121.038 119.300 -0.026 0.000 2.967 204 C HA 0.952 5.412 4.460 -0.000 0.000 0.372 204 C C 0.906 175.715 174.990 -0.303 0.000 1.455 204 C CA 0.898 59.890 59.018 -0.043 0.000 1.638 204 C CB 1.071 28.823 27.740 0.019 0.000 2.096 204 C HN 2.425 nan 8.230 nan 0.000 0.466 205 G N 0.585 109.195 108.800 -0.316 0.000 2.728 205 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 205 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 205 G C -0.746 173.876 174.900 -0.463 0.000 1.342 205 G CA -0.113 44.612 45.100 -0.624 0.000 0.866 205 G HN 2.189 nan 8.290 nan 0.000 0.534 206 A N -1.005 121.600 122.820 -0.358 0.000 2.594 206 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 206 A C -0.271 177.476 177.584 0.271 0.000 1.105 206 A CA 0.226 52.251 52.037 -0.021 0.000 0.694 206 A CB 1.297 20.322 19.000 0.041 0.000 1.291 206 A HN 1.674 nan 8.150 nan 0.000 0.410 207 H N 0.285 119.595 119.070 0.400 0.000 2.815 207 H HA 0.055 4.611 4.556 -0.000 0.000 0.350 207 H C 0.754 176.219 175.328 0.229 0.000 1.080 207 H CA 0.872 57.111 56.048 0.319 0.000 1.433 207 H CB 0.979 30.846 29.762 0.175 0.000 1.432 207 H HN 0.795 nan 8.280 nan 0.000 0.592 208 E N 2.373 122.383 120.200 -0.317 0.000 2.169 208 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 208 E C 1.132 177.727 176.600 -0.008 0.000 1.016 208 E CA 1.826 58.141 56.400 -0.141 0.000 0.817 208 E CB 0.053 29.630 29.700 -0.206 0.000 0.736 208 E HN 0.650 nan 8.360 nan 0.000 0.462 209 D N -0.795 119.631 120.400 0.043 0.000 2.350 209 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 209 D C 1.180 177.617 176.300 0.229 0.000 0.968 209 D CA 1.069 55.182 54.000 0.189 0.000 0.894 209 D CB -0.284 40.691 40.800 0.292 0.000 0.909 209 D HN 0.319 nan 8.370 nan 0.000 0.520 210 G N 1.910 110.870 108.800 0.267 0.000 2.225 210 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 210 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 210 G C 0.633 175.834 174.900 0.501 0.000 1.024 210 G CA 0.847 46.156 45.100 0.348 0.000 0.784 210 G HN 0.503 nan 8.290 nan 0.000 0.507 211 D N -0.751 119.913 120.400 0.441 0.000 2.454 211 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 211 D C 1.112 177.686 176.300 0.456 0.000 1.088 211 D CA 0.690 54.978 54.000 0.481 0.000 0.855 211 D CB 0.076 41.083 40.800 0.345 0.000 1.025 211 D HN 0.797 nan 8.370 nan 0.000 0.502 212 I N -2.272 118.424 120.570 0.210 0.000 2.608 212 I HA 0.856 5.026 4.170 -0.000 0.000 0.295 212 I C 0.045 175.768 176.117 -0.657 0.000 1.049 212 I CA -0.856 60.432 61.300 -0.020 0.000 1.063 212 I CB 2.613 40.563 38.000 -0.083 0.000 1.248 212 I HN -0.002 nan 8.210 nan 0.000 0.424 213 G N 3.004 111.229 108.800 -0.959 0.000 2.313 213 G HA2 0.196 4.156 3.960 -0.000 0.000 0.296 213 G HA3 0.196 4.156 3.960 -0.000 0.000 0.296 213 G C -1.977 172.542 174.900 -0.635 0.000 1.356 213 G CA -0.893 43.688 45.100 -0.864 0.000 0.833 213 G HN 0.897 nan 8.290 nan 0.000 0.552 214 E N 0.090 119.853 120.200 -0.729 0.000 2.104 214 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 214 E C 0.079 176.652 176.600 -0.045 0.000 1.127 214 E CA -0.420 55.641 56.400 -0.565 0.000 0.897 214 E CB 0.098 29.124 29.700 -1.123 0.000 1.043 214 E HN 0.557 nan 8.360 nan 0.000 0.410 215 H N 3.348 122.450 119.070 0.052 0.000 2.679 215 H HA -0.047 4.509 4.556 -0.000 0.000 0.369 215 H C 0.554 175.931 175.328 0.082 0.000 1.178 215 H CA 0.434 56.554 56.048 0.120 0.000 1.419 215 H CB 0.540 30.292 29.762 -0.017 0.000 1.458 215 H HN 0.649 nan 8.280 nan 0.000 0.605 216 Y N 0.073 119.905 120.300 -0.780 0.000 2.420 216 Y HA 0.157 4.707 4.550 -0.000 0.000 0.292 216 Y C 0.621 176.371 175.900 -0.250 0.000 1.119 216 Y CA -0.214 57.636 58.100 -0.416 0.000 1.229 216 Y CB 0.105 38.356 38.460 -0.349 0.000 1.026 216 Y HN 0.381 nan 8.280 nan 0.000 0.554 217 Q N 2.138 121.406 119.800 -0.886 0.000 2.300 217 Q HA 0.232 4.572 4.340 -0.000 0.000 0.262 217 Q C 0.881 176.841 176.000 -0.066 0.000 1.109 217 Q CA 1.031 56.569 55.803 -0.442 0.000 0.905 217 Q CB 0.470 28.995 28.738 -0.355 0.000 1.280 217 Q HN 0.863 nan 8.270 nan 0.000 0.426 218 G N 2.491 111.277 108.800 -0.023 0.000 2.176 218 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 218 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 218 G C 0.365 175.282 174.900 0.027 0.000 0.986 218 G CA 0.345 45.473 45.100 0.047 0.000 0.643 218 G HN 0.586 nan 8.290 nan 0.000 0.522 219 S N -0.069 115.637 115.700 0.010 0.000 2.592 219 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 219 S C 1.616 176.182 174.600 -0.058 0.000 1.326 219 S CA 1.136 59.325 58.200 -0.018 0.000 1.024 219 S CB 1.033 64.241 63.200 0.014 0.000 0.921 219 S HN 1.135 nan 8.310 nan 0.000 0.527 220 T N 0.699 115.133 114.554 -0.200 0.000 3.044 220 T HA 0.334 4.684 4.350 -0.000 0.000 0.260 220 T C 0.027 174.612 174.700 -0.192 0.000 1.019 220 T CA -0.080 61.903 62.100 -0.195 0.000 0.921 220 T CB -0.436 68.282 68.868 -0.249 0.000 1.053 220 T HN 0.683 nan 8.240 nan 0.000 0.533 221 H N 0.368 119.460 119.070 0.036 0.000 2.463 221 H HA 0.513 5.068 4.556 -0.000 0.000 0.332 221 H C 0.898 176.231 175.328 0.009 0.000 1.127 221 H CA -1.167 54.902 56.048 0.035 0.000 1.238 221 H CB 1.795 31.576 29.762 0.030 0.000 1.478 221 H HN -0.090 nan 8.280 nan 0.000 0.499 222 L N 2.348 123.660 121.223 0.149 0.000 1.965 222 L HA -0.260 4.080 4.340 -0.000 0.000 0.226 222 L C 1.723 178.572 176.870 -0.034 0.000 1.083 222 L CA 1.916 56.768 54.840 0.021 0.000 0.790 222 L CB -0.692 41.387 42.059 0.032 0.000 0.898 222 L HN 0.780 nan 8.230 nan 0.000 0.439 223 I N -0.882 119.660 120.570 -0.047 0.000 2.226 223 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 223 I C -0.457 175.629 176.117 -0.051 0.000 1.100 223 I CA 1.314 62.553 61.300 -0.101 0.000 1.374 223 I CB -1.411 36.497 38.000 -0.154 0.000 1.057 223 I HN 0.297 nan 8.210 nan 0.000 0.413 224 P HA -0.169 nan 4.420 nan 0.000 0.215 224 P C 1.893 179.201 177.300 0.013 0.000 1.157 224 P CA 1.616 64.726 63.100 0.016 0.000 0.868 224 P CB -0.017 31.701 31.700 0.031 0.000 0.788 225 I N -1.300 119.276 120.570 0.009 0.000 2.118 225 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 225 I C 2.319 178.383 176.117 -0.088 0.000 1.070 225 I CA 1.597 62.890 61.300 -0.013 0.000 1.327 225 I CB -0.665 37.318 38.000 -0.029 0.000 1.034 225 I HN -0.124 nan 8.210 nan 0.000 0.405 226 I N 0.462 120.964 120.570 -0.114 0.000 2.058 226 I HA -0.335 3.835 4.170 -0.000 0.000 0.235 226 I C 2.411 178.400 176.117 -0.214 0.000 1.053 226 I CA 1.720 62.923 61.300 -0.162 0.000 1.313 226 I CB -0.502 37.396 38.000 -0.169 0.000 1.039 226 I HN 0.159 nan 8.210 nan 0.000 0.396 227 L N 0.562 121.672 121.223 -0.189 0.000 2.197 227 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 227 L C 2.592 179.290 176.870 -0.287 0.000 1.095 227 L CA 1.399 56.135 54.840 -0.174 0.000 0.764 227 L CB -1.461 40.637 42.059 0.065 0.000 0.897 227 L HN 0.417 nan 8.230 nan 0.000 0.436 228 G N -0.261 108.290 108.800 -0.414 0.000 2.422 228 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 228 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 228 G C 1.761 176.265 174.900 -0.659 0.000 1.146 228 G CA 0.221 44.743 45.100 -0.964 0.000 0.769 228 G HN 0.150 nan 8.290 nan 0.000 0.547 229 R N 0.219 120.503 120.500 -0.360 0.000 2.081 229 R HA -0.019 4.320 4.340 -0.000 0.000 0.235 229 R C 2.749 178.838 176.300 -0.353 0.000 1.131 229 R CA 0.886 56.827 56.100 -0.266 0.000 0.960 229 R CB -1.254 28.931 30.300 -0.191 0.000 0.856 229 R HN 0.358 nan 8.270 nan 0.000 0.436 230 V N 1.348 120.976 119.914 -0.477 0.000 2.295 230 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 230 V C 2.540 178.450 176.094 -0.306 0.000 1.049 230 V CA 1.598 63.520 62.300 -0.631 0.000 1.024 230 V CB -0.437 31.021 31.823 -0.608 0.000 0.648 230 V HN 0.165 nan 8.190 nan 0.000 0.447 231 M N 0.198 119.649 119.600 -0.248 0.000 2.082 231 M HA -0.168 4.311 4.480 -0.000 0.000 0.258 231 M C 2.339 178.554 176.300 -0.141 0.000 1.069 231 M CA 1.868 57.052 55.300 -0.194 0.000 1.102 231 M CB -1.666 30.684 32.600 -0.417 0.000 1.336 231 M HN 0.385 nan 8.290 nan 0.000 0.404 232 S N 0.015 115.597 115.700 -0.197 0.000 2.493 232 S HA -0.140 4.330 4.470 -0.000 0.000 0.243 232 S C 1.531 176.114 174.600 -0.027 0.000 0.991 232 S CA 1.323 59.487 58.200 -0.059 0.000 0.957 232 S CB -0.233 62.935 63.200 -0.053 0.000 0.756 232 S HN 0.527 nan 8.310 nan 0.000 0.521 233 D N 0.534 120.905 120.400 -0.050 0.000 2.403 233 D HA 0.081 4.721 4.640 -0.000 0.000 0.280 233 D C 1.374 177.697 176.300 0.038 0.000 1.091 233 D CA 0.261 54.267 54.000 0.009 0.000 0.884 233 D CB 0.298 41.118 40.800 0.033 0.000 1.427 233 D HN 0.507 nan 8.370 nan 0.000 0.504 234 I N -1.599 118.982 120.570 0.018 0.000 4.018 234 I HA 0.580 4.750 4.170 -0.000 0.000 0.337 234 I C 0.384 176.522 176.117 0.034 0.000 1.327 234 I CA -0.321 61.010 61.300 0.052 0.000 1.100 234 I CB 0.874 38.930 38.000 0.095 0.000 1.025 234 I HN -0.032 nan 8.210 nan 0.000 0.396 250 K N 0.033 120.444 120.400 0.017 0.000 2.505 250 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 250 K C 0.161 176.764 176.600 0.006 0.000 1.025 250 K CA 0.112 56.407 56.287 0.014 0.000 1.086 250 K CB 0.074 32.583 32.500 0.016 0.000 0.840 250 K HN 0.160 nan 8.250 nan 0.000 0.514 251 R N 0.476 120.981 120.500 0.007 0.000 2.543 251 R HA 0.088 4.428 4.340 -0.000 0.000 0.277 251 R C 0.147 176.437 176.300 -0.016 0.000 1.074 251 R CA -0.520 55.579 56.100 -0.001 0.000 1.076 251 R CB 0.299 30.601 30.300 0.004 0.000 0.993 251 R HN 0.022 nan 8.270 nan 0.000 0.459 252 M N 6.044 125.622 119.600 -0.036 0.000 2.364 252 M HA 0.121 4.601 4.480 -0.000 0.000 0.342 252 M C -2.163 174.086 176.300 -0.085 0.000 1.601 252 M CA -1.840 53.417 55.300 -0.071 0.000 1.156 252 M CB 0.504 33.052 32.600 -0.087 0.000 1.912 252 M HN 0.315 nan 8.290 nan 0.000 0.460 253 P HA 0.244 nan 4.420 nan 0.000 0.274 253 P C -1.053 176.090 177.300 -0.261 0.000 1.231 253 P CA 0.039 63.064 63.100 -0.125 0.000 0.790 253 P CB 0.681 32.342 31.700 -0.065 0.000 0.951 254 I N 2.241 122.729 120.570 -0.137 0.000 2.439 254 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 254 I C -0.241 175.921 176.117 0.075 0.000 1.021 254 I CA -0.838 60.394 61.300 -0.113 0.000 1.091 254 I CB 0.965 38.957 38.000 -0.013 0.000 1.242 254 I HN 0.089 nan 8.210 nan 0.000 0.439 255 F N 5.098 125.103 119.950 0.092 0.000 2.509 255 F HA 0.488 5.015 4.527 -0.000 0.000 0.350 255 F C 1.128 177.059 175.800 0.217 0.000 1.220 255 F CA -0.892 57.181 58.000 0.122 0.000 1.151 255 F CB -0.317 38.750 39.000 0.112 0.000 1.379 255 F HN 0.627 nan 8.300 nan 0.000 0.610 256 G N 1.945 110.950 108.800 0.342 0.000 3.019 256 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 256 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 256 G C 0.248 175.311 174.900 0.272 0.000 1.056 256 G CA -0.358 44.890 45.100 0.247 0.000 0.774 256 G HN 0.804 nan 8.290 nan 0.000 0.583 257 T N -2.082 112.556 114.554 0.139 0.000 3.043 257 T HA 0.337 4.686 4.350 -0.000 0.000 0.272 257 T C 0.830 175.589 174.700 0.098 0.000 0.990 257 T CA 0.935 63.118 62.100 0.138 0.000 0.897 257 T CB 0.484 69.405 68.868 0.089 0.000 1.111 257 T HN 0.874 nan 8.240 nan 0.000 0.529 258 D N 0.006 120.415 120.400 0.014 0.000 2.501 258 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 258 D C -0.416 175.853 176.300 -0.051 0.000 1.198 258 D CA -0.691 53.291 54.000 -0.029 0.000 0.830 258 D CB -0.645 40.109 40.800 -0.076 0.000 1.014 258 D HN 0.330 nan 8.370 nan 0.000 0.496 259 Y N 1.478 121.812 120.300 0.058 0.000 2.336 259 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 259 Y C -1.497 174.438 175.900 0.058 0.000 1.211 259 Y CA -2.038 56.101 58.100 0.064 0.000 1.346 259 Y CB 0.629 39.138 38.460 0.082 0.000 1.271 259 Y HN -0.081 nan 8.280 nan 0.000 0.538 260 P HA 0.028 nan 4.420 nan 0.000 0.241 260 P C -0.633 176.746 177.300 0.131 0.000 1.760 260 P CA 0.136 63.315 63.100 0.131 0.000 1.081 260 P CB -0.394 31.365 31.700 0.099 0.000 1.975 261 T N -1.243 113.393 114.554 0.137 0.000 2.883 261 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 261 T C -2.236 172.521 174.700 0.096 0.000 1.158 261 T CA -2.106 60.070 62.100 0.125 0.000 1.007 261 T CB 1.482 70.446 68.868 0.160 0.000 1.186 261 T HN -0.259 nan 8.240 nan 0.000 0.499 262 P HA -0.112 nan 4.420 nan 0.000 0.216 262 P C 0.744 178.081 177.300 0.061 0.000 1.154 262 P CA 1.685 64.820 63.100 0.058 0.000 0.865 262 P CB -0.046 31.682 31.700 0.048 0.000 0.789 263 D N -3.211 117.233 120.400 0.073 0.000 2.395 263 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 263 D C 1.310 177.664 176.300 0.090 0.000 1.110 263 D CA 0.260 54.302 54.000 0.070 0.000 0.835 263 D CB -0.677 40.160 40.800 0.061 0.000 0.965 263 D HN 0.211 nan 8.370 nan 0.000 0.505 264 G N 0.213 109.082 108.800 0.115 0.000 2.184 264 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 264 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 264 G C 0.495 175.536 174.900 0.236 0.000 0.975 264 G CA 0.850 46.046 45.100 0.160 0.000 0.642 264 G HN 0.884 nan 8.290 nan 0.000 0.536 265 T N -2.111 112.548 114.554 0.175 0.000 2.925 265 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 265 T C 0.668 175.398 174.700 0.049 0.000 1.021 265 T CA -0.209 61.984 62.100 0.156 0.000 1.042 265 T CB 1.853 70.789 68.868 0.113 0.000 1.037 265 T HN 0.675 nan 8.240 nan 0.000 0.481 266 C N 2.632 121.865 119.300 -0.112 0.000 2.538 266 C HA 0.306 4.765 4.460 -0.000 0.000 0.408 266 C C 0.791 175.763 174.990 -0.030 0.000 1.421 266 C CA -0.653 58.239 59.018 -0.210 0.000 1.642 266 C CB -1.259 26.304 27.740 -0.296 0.000 2.553 266 C HN 0.709 nan 8.230 nan 0.000 0.604 267 V N 6.794 126.699 119.914 -0.015 0.000 2.407 267 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 267 V C 0.309 176.334 176.094 -0.115 0.000 1.037 267 V CA -0.235 62.060 62.300 -0.009 0.000 0.900 267 V CB 0.924 32.757 31.823 0.017 0.000 0.983 267 V HN 0.773 nan 8.190 nan 0.000 0.459 268 R N 2.277 122.740 120.500 -0.063 0.000 2.912 268 R HA 0.494 4.834 4.340 -0.000 0.000 0.262 268 R C -1.168 174.988 176.300 -0.240 0.000 1.057 268 R CA -0.937 55.019 56.100 -0.239 0.000 0.981 268 R CB 1.711 31.745 30.300 -0.444 0.000 1.201 268 R HN 0.671 nan 8.270 nan 0.000 0.484 269 D N 1.171 121.411 120.400 -0.267 0.000 2.460 269 D HA 0.197 4.837 4.640 -0.000 0.000 0.232 269 D C -1.001 175.180 176.300 -0.199 0.000 1.079 269 D CA -0.397 53.545 54.000 -0.098 0.000 0.864 269 D CB 0.183 40.966 40.800 -0.029 0.000 1.048 269 D HN 0.242 nan 8.370 nan 0.000 0.523 270 Y N 2.220 122.572 120.300 0.087 0.000 2.404 270 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 270 Y C 0.469 176.385 175.900 0.026 0.000 0.995 270 Y CA -0.595 57.513 58.100 0.014 0.000 1.201 270 Y CB 1.384 39.786 38.460 -0.098 0.000 1.151 270 Y HN 0.094 nan 8.280 nan 0.000 0.517 271 V N 5.044 125.038 119.914 0.133 0.000 2.487 271 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 271 V C -0.493 175.634 176.094 0.054 0.000 1.028 271 V CA -0.746 61.630 62.300 0.127 0.000 0.860 271 V CB 0.980 32.907 31.823 0.174 0.000 0.991 271 V HN 0.759 nan 8.190 nan 0.000 0.427 272 H N 5.565 124.602 119.070 -0.054 0.000 3.046 272 H HA 0.073 4.629 4.556 -0.000 0.000 0.303 272 H C 1.326 176.542 175.328 -0.188 0.000 1.002 272 H CA 1.039 56.959 56.048 -0.213 0.000 1.460 272 H CB 1.844 31.329 29.762 -0.462 0.000 1.493 272 H HN 0.754 nan 8.280 nan 0.000 0.559 273 V N 3.094 122.784 119.914 -0.374 0.000 2.363 273 V HA -0.366 3.754 4.120 -0.000 0.000 0.254 273 V C 2.524 178.600 176.094 -0.031 0.000 1.074 273 V CA 2.028 64.093 62.300 -0.391 0.000 1.069 273 V CB -1.525 29.705 31.823 -0.988 0.000 0.659 273 V HN 0.682 nan 8.190 nan 0.000 0.455 274 C N 0.452 119.928 119.300 0.293 0.000 2.435 274 C HA -0.079 4.380 4.460 -0.000 0.000 0.279 274 C C 2.501 177.643 174.990 0.254 0.000 1.321 274 C CA 1.140 60.334 59.018 0.293 0.000 1.752 274 C CB -1.304 26.604 27.740 0.279 0.000 1.959 274 C HN 0.638 nan 8.230 nan 0.000 0.500 275 D N 0.792 121.358 120.400 0.276 0.000 2.183 275 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 275 D C 2.091 178.696 176.300 0.509 0.000 0.969 275 D CA 0.874 55.085 54.000 0.351 0.000 0.842 275 D CB -0.315 40.664 40.800 0.298 0.000 0.957 275 D HN 0.454 nan 8.370 nan 0.000 0.484 276 L N 0.652 122.040 121.223 0.275 0.000 2.056 276 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 276 L C 2.575 179.585 176.870 0.234 0.000 1.078 276 L CA 0.947 55.843 54.840 0.092 0.000 0.749 276 L CB -0.489 41.450 42.059 -0.201 0.000 0.901 276 L HN -0.041 nan 8.230 nan 0.000 0.433 277 A N 0.775 123.741 122.820 0.243 0.000 1.873 277 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 277 A C 2.558 180.397 177.584 0.425 0.000 1.193 277 A CA 2.563 54.811 52.037 0.352 0.000 0.629 277 A CB -0.950 18.194 19.000 0.240 0.000 0.826 277 A HN 0.531 nan 8.150 nan 0.000 0.447 278 S N 0.144 116.039 115.700 0.324 0.000 2.382 278 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 278 S C 2.088 176.862 174.600 0.289 0.000 1.027 278 S CA 1.402 59.778 58.200 0.293 0.000 0.991 278 S CB -0.798 62.555 63.200 0.255 0.000 0.823 278 S HN 1.044 nan 8.310 nan 0.000 0.469 279 A N 1.867 124.830 122.820 0.239 0.000 1.948 279 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 279 A C 1.930 179.420 177.584 -0.157 0.000 1.177 279 A CA 1.957 53.879 52.037 -0.192 0.000 0.636 279 A CB -1.149 17.398 19.000 -0.755 0.000 0.815 279 A HN 0.729 nan 8.150 nan 0.000 0.449 280 H N -0.594 118.477 119.070 0.002 0.000 2.357 280 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 280 H C 1.933 177.393 175.328 0.220 0.000 1.082 280 H CA 1.676 57.748 56.048 0.041 0.000 1.342 280 H CB -0.216 29.469 29.762 -0.128 0.000 1.389 280 H HN 0.453 nan 8.280 nan 0.000 0.511 281 I N 0.317 121.158 120.570 0.452 0.000 2.163 281 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 281 I C 1.868 178.117 176.117 0.220 0.000 1.085 281 I CA 1.257 62.756 61.300 0.333 0.000 1.347 281 I CB -0.296 37.843 38.000 0.232 0.000 1.044 281 I HN 0.215 nan 8.210 nan 0.000 0.408 282 L N 0.310 121.623 121.223 0.149 0.000 2.127 282 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 282 L C 2.742 179.651 176.870 0.065 0.000 1.089 282 L CA 1.328 56.218 54.840 0.085 0.000 0.757 282 L CB -0.771 41.304 42.059 0.026 0.000 0.899 282 L HN 0.283 nan 8.230 nan 0.000 0.434 283 A N 0.055 122.897 122.820 0.037 0.000 1.874 283 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 283 A C 2.240 179.919 177.584 0.159 0.000 1.189 283 A CA 0.878 52.943 52.037 0.047 0.000 0.615 283 A CB -0.562 18.422 19.000 -0.027 0.000 0.830 283 A HN 0.278 nan 8.150 nan 0.000 0.443 284 L N 0.018 121.346 121.223 0.176 0.000 1.978 284 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 284 L C 2.150 179.113 176.870 0.155 0.000 1.075 284 L CA 1.882 56.820 54.840 0.163 0.000 0.767 284 L CB -0.798 41.376 42.059 0.191 0.000 0.890 284 L HN 0.350 nan 8.230 nan 0.000 0.434 285 D N -1.359 119.150 120.400 0.181 0.000 2.221 285 D HA -0.243 4.397 4.640 -0.000 0.000 0.204 285 D C 1.864 178.249 176.300 0.141 0.000 0.982 285 D CA 1.331 55.424 54.000 0.154 0.000 0.857 285 D CB -0.170 40.717 40.800 0.145 0.000 0.934 285 D HN 0.421 nan 8.370 nan 0.000 0.475 286 Y N 1.407 121.732 120.300 0.041 0.000 2.220 286 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 286 Y C 2.219 178.132 175.900 0.023 0.000 1.129 286 Y CA 1.240 59.359 58.100 0.033 0.000 1.161 286 Y CB -0.015 38.466 38.460 0.034 0.000 0.997 286 Y HN -0.078 nan 8.280 nan 0.000 0.522 287 V N -1.527 118.465 119.914 0.130 0.000 2.591 287 V HA -0.088 4.031 4.120 -0.000 0.000 0.249 287 V C 1.953 178.001 176.094 -0.076 0.000 1.053 287 V CA 1.760 64.063 62.300 0.004 0.000 1.068 287 V CB -0.888 30.983 31.823 0.079 0.000 0.689 287 V HN 0.331 nan 8.190 nan 0.000 0.462 288 E N 1.207 121.393 120.200 -0.023 0.000 2.409 288 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 288 E C 1.926 178.497 176.600 -0.048 0.000 1.024 288 E CA 1.269 57.654 56.400 -0.025 0.000 0.861 288 E CB -0.364 29.344 29.700 0.013 0.000 0.788 288 E HN 0.673 nan 8.360 nan 0.000 0.521 289 K N -0.393 119.952 120.400 -0.093 0.000 2.358 289 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 289 K C -0.158 176.349 176.600 -0.156 0.000 1.025 289 K CA -0.223 55.999 56.287 -0.108 0.000 1.104 289 K CB 0.417 32.850 32.500 -0.110 0.000 0.855 289 K HN 0.149 nan 8.250 nan 0.000 0.531 290 L N 1.260 122.363 121.223 -0.201 0.000 2.367 290 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 290 L C 0.594 177.402 176.870 -0.103 0.000 1.129 290 L CA -0.428 54.292 54.840 -0.200 0.000 0.839 290 L CB 1.074 42.945 42.059 -0.312 0.000 1.133 290 L HN 0.077 nan 8.230 nan 0.000 0.453 291 G N 2.693 111.488 108.800 -0.008 0.000 2.600 291 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 291 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 291 G C -2.381 172.618 174.900 0.166 0.000 1.253 291 G CA -1.143 43.992 45.100 0.058 0.000 0.974 291 G HN 0.382 nan 8.290 nan 0.000 0.483 292 P HA -0.064 nan 4.420 nan 0.000 0.234 292 P C 1.103 178.457 177.300 0.091 0.000 1.162 292 P CA 0.646 63.835 63.100 0.149 0.000 0.759 292 P CB 0.283 32.038 31.700 0.092 0.000 0.813 293 N N -0.166 118.588 118.700 0.091 0.000 2.333 293 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 293 N C -0.027 175.531 175.510 0.078 0.000 1.018 293 N CA 1.015 54.102 53.050 0.063 0.000 0.882 293 N CB -0.274 38.242 38.487 0.048 0.000 0.984 293 N HN 0.221 nan 8.380 nan 0.000 0.434 294 D N -0.707 119.783 120.400 0.150 0.000 3.035 294 D HA 0.176 4.816 4.640 -0.000 0.000 0.290 294 D C 0.715 177.192 176.300 0.295 0.000 1.360 294 D CA -0.141 53.963 54.000 0.174 0.000 0.862 294 D CB 0.577 41.459 40.800 0.136 0.000 1.078 294 D HN -0.000 nan 8.370 nan 0.000 0.487 295 K N 0.309 120.743 120.400 0.055 0.000 2.160 295 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 295 K C 1.822 178.416 176.600 -0.009 0.000 1.047 295 K CA 1.390 57.499 56.287 -0.297 0.000 0.930 295 K CB -0.069 32.195 32.500 -0.394 0.000 0.720 295 K HN 0.259 nan 8.250 nan 0.000 0.450 296 S N 0.352 116.088 115.700 0.059 0.000 2.603 296 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 296 S C 1.119 175.810 174.600 0.151 0.000 0.972 296 S CA 0.627 58.877 58.200 0.083 0.000 0.935 296 S CB 0.094 63.328 63.200 0.056 0.000 0.769 296 S HN 0.174 nan 8.310 nan 0.000 0.536 297 K N -0.749 119.794 120.400 0.237 0.000 2.536 297 K HA 0.327 4.647 4.320 -0.000 0.000 0.203 297 K C -0.042 176.760 176.600 0.336 0.000 1.063 297 K CA -0.211 56.232 56.287 0.259 0.000 1.063 297 K CB 0.242 32.878 32.500 0.226 0.000 0.843 297 K HN 0.182 nan 8.250 nan 0.000 0.521 298 Y N -0.204 120.175 120.300 0.131 0.000 2.314 298 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 298 Y C 0.378 176.412 175.900 0.223 0.000 1.129 298 Y CA 0.630 58.821 58.100 0.151 0.000 1.201 298 Y CB 0.201 38.733 38.460 0.119 0.000 0.999 298 Y HN -0.026 nan 8.280 nan 0.000 0.541 299 F N 0.801 120.866 119.950 0.192 0.000 2.460 299 F HA 0.537 5.064 4.527 -0.000 0.000 0.341 299 F C -0.343 175.474 175.800 0.028 0.000 1.130 299 F CA -1.164 56.890 58.000 0.089 0.000 0.962 299 F CB 0.818 39.848 39.000 0.051 0.000 1.171 299 F HN -0.200 nan 8.300 nan 0.000 0.436 300 S N 4.581 119.868 115.700 -0.690 0.000 2.627 300 S HA 0.894 5.363 4.470 -0.000 0.000 0.283 300 S C -0.959 173.007 174.600 -1.056 0.000 1.127 300 S CA -0.740 56.991 58.200 -0.782 0.000 0.863 300 S CB 1.615 64.507 63.200 -0.513 0.000 1.121 300 S HN 0.891 nan 8.310 nan 0.000 0.479 301 V N -1.308 117.983 119.914 -1.038 0.000 2.823 301 V HA 0.910 5.029 4.120 -0.000 0.000 0.312 301 V C -1.654 173.781 176.094 -1.098 0.000 1.072 301 V CA -0.947 60.853 62.300 -0.833 0.000 0.937 301 V CB 0.975 32.542 31.823 -0.427 0.000 1.013 301 V HN 0.827 nan 8.190 nan 0.000 0.430 302 F N 1.339 121.198 119.950 -0.151 0.000 2.569 302 F HA 0.592 5.119 4.527 -0.000 0.000 0.312 302 F C -0.014 175.760 175.800 -0.043 0.000 1.109 302 F CA -0.835 57.090 58.000 -0.125 0.000 0.919 302 F CB 2.047 40.910 39.000 -0.228 0.000 1.211 302 F HN 0.454 nan 8.300 nan 0.000 0.446 303 N N 3.256 122.080 118.700 0.208 0.000 2.444 303 N HA 0.455 5.195 4.740 -0.000 0.000 0.271 303 N C -1.003 174.549 175.510 0.070 0.000 1.069 303 N CA -0.244 52.959 53.050 0.254 0.000 0.965 303 N CB 1.313 39.957 38.487 0.262 0.000 1.092 303 N HN 0.542 nan 8.380 nan 0.000 0.476 304 L N 1.758 123.036 121.223 0.091 0.000 2.301 304 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 304 L C 0.821 177.726 176.870 0.059 0.000 1.022 304 L CA -0.587 54.196 54.840 -0.095 0.000 0.854 304 L CB 1.126 43.015 42.059 -0.283 0.000 1.226 304 L HN 0.505 nan 8.230 nan 0.000 0.429 305 G N -0.050 108.761 108.800 0.018 0.000 2.798 305 G HA2 0.441 4.401 3.960 -0.000 0.000 0.286 305 G HA3 0.441 4.401 3.960 -0.000 0.000 0.286 305 G C 0.499 175.460 174.900 0.101 0.000 1.389 305 G CA 0.128 45.185 45.100 -0.071 0.000 0.894 305 G HN 0.411 nan 8.290 nan 0.000 0.488 306 T N -3.293 111.281 114.554 0.034 0.000 3.057 306 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 306 T C 1.441 176.141 174.700 0.001 0.000 1.094 306 T CA 1.245 63.366 62.100 0.036 0.000 1.088 306 T CB 0.132 69.055 68.868 0.093 0.000 0.934 306 T HN 1.253 nan 8.240 nan 0.000 0.497 307 S N 0.440 116.112 115.700 -0.046 0.000 2.857 307 S HA -0.168 4.302 4.470 -0.000 0.000 0.268 307 S C 0.333 174.921 174.600 -0.020 0.000 1.297 307 S CA 1.181 59.348 58.200 -0.055 0.000 1.280 307 S CB -1.208 61.971 63.200 -0.034 0.000 1.562 307 S HN 1.099 nan 8.310 nan 0.000 0.661 308 R N 0.295 120.804 120.500 0.016 0.000 2.599 308 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 308 R C 0.098 176.429 176.300 0.051 0.000 0.963 308 R CA -0.251 55.855 56.100 0.010 0.000 0.883 308 R CB 1.405 31.707 30.300 0.003 0.000 1.171 308 R HN 0.115 nan 8.270 nan 0.000 0.450 309 G N 1.623 110.402 108.800 -0.035 0.000 2.441 309 G HA2 0.550 4.510 3.960 -0.000 0.000 0.334 309 G HA3 0.550 4.510 3.960 -0.000 0.000 0.334 309 G C -1.628 173.244 174.900 -0.047 0.000 1.161 309 G CA -0.686 44.424 45.100 0.016 0.000 0.935 309 G HN 0.475 nan 8.290 nan 0.000 0.488 310 Y N 0.167 120.532 120.300 0.109 0.000 2.386 310 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 310 Y C 0.751 176.737 175.900 0.142 0.000 1.002 310 Y CA -0.909 57.273 58.100 0.138 0.000 1.068 310 Y CB 2.184 40.756 38.460 0.186 0.000 1.203 310 Y HN 0.733 nan 8.280 nan 0.000 0.443 311 S N 0.497 116.319 115.700 0.203 0.000 2.584 311 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 311 S C 1.092 175.787 174.600 0.159 0.000 1.346 311 S CA -0.567 57.724 58.200 0.151 0.000 1.018 311 S CB 1.000 64.261 63.200 0.101 0.000 0.899 311 S HN 0.503 nan 8.310 nan 0.000 0.542 312 V N 2.907 122.888 119.914 0.113 0.000 2.250 312 V HA -0.302 3.817 4.120 -0.000 0.000 0.250 312 V C 2.909 179.021 176.094 0.029 0.000 1.060 312 V CA 2.573 64.910 62.300 0.061 0.000 1.030 312 V CB -1.268 30.576 31.823 0.036 0.000 0.643 312 V HN 0.880 nan 8.190 nan 0.000 0.445 313 R N 0.078 120.603 120.500 0.041 0.000 2.094 313 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 313 R C 2.236 178.552 176.300 0.027 0.000 1.137 313 R CA 2.010 58.125 56.100 0.025 0.000 0.943 313 R CB -0.614 29.706 30.300 0.033 0.000 0.850 313 R HN 0.582 nan 8.270 nan 0.000 0.433 314 E N 0.655 120.894 120.200 0.065 0.000 2.130 314 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 314 E C 2.110 178.757 176.600 0.080 0.000 0.998 314 E CA 1.487 57.948 56.400 0.101 0.000 0.806 314 E CB -0.056 29.745 29.700 0.169 0.000 0.738 314 E HN 0.121 nan 8.360 nan 0.000 0.459 315 V N 1.041 120.967 119.914 0.020 0.000 2.295 315 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 315 V C 2.190 178.206 176.094 -0.130 0.000 1.049 315 V CA 1.693 63.910 62.300 -0.137 0.000 1.024 315 V CB -0.371 31.298 31.823 -0.257 0.000 0.648 315 V HN 0.269 nan 8.190 nan 0.000 0.447 316 I N -0.350 120.165 120.570 -0.091 0.000 2.208 316 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 316 I C 2.626 178.694 176.117 -0.081 0.000 1.097 316 I CA 1.311 62.554 61.300 -0.094 0.000 1.363 316 I CB -0.443 37.514 38.000 -0.072 0.000 1.051 316 I HN 0.280 nan 8.210 nan 0.000 0.413 317 E N 0.468 120.640 120.200 -0.046 0.000 2.070 317 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 317 E C 2.412 178.980 176.600 -0.052 0.000 1.004 317 E CA 1.392 57.772 56.400 -0.034 0.000 0.805 317 E CB -0.569 29.131 29.700 0.001 0.000 0.744 317 E HN 0.352 nan 8.360 nan 0.000 0.451 318 V N 1.317 121.195 119.914 -0.060 0.000 2.358 318 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 318 V C 2.433 178.446 176.094 -0.135 0.000 1.047 318 V CA 1.620 63.871 62.300 -0.083 0.000 1.035 318 V CB -0.992 30.769 31.823 -0.103 0.000 0.658 318 V HN 0.246 nan 8.190 nan 0.000 0.452 319 A N 0.269 122.986 122.820 -0.170 0.000 1.873 319 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 319 A C 2.374 179.819 177.584 -0.231 0.000 1.193 319 A CA 2.308 54.209 52.037 -0.226 0.000 0.629 319 A CB -0.599 18.265 19.000 -0.226 0.000 0.826 319 A HN 0.486 nan 8.150 nan 0.000 0.447 320 R N -0.661 119.744 120.500 -0.158 0.000 2.103 320 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 320 R C 2.410 178.637 176.300 -0.122 0.000 1.142 320 R CA 2.031 58.056 56.100 -0.125 0.000 0.960 320 R CB -0.268 29.984 30.300 -0.081 0.000 0.858 320 R HN 0.656 nan 8.270 nan 0.000 0.439 321 K N -0.370 119.969 120.400 -0.102 0.000 2.025 321 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 321 K C 1.848 178.388 176.600 -0.100 0.000 1.049 321 K CA 1.882 58.123 56.287 -0.078 0.000 0.933 321 K CB 0.002 32.474 32.500 -0.047 0.000 0.714 321 K HN 0.076 nan 8.250 nan 0.000 0.438 322 T N 0.257 114.724 114.554 -0.145 0.000 2.708 322 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 322 T C 1.918 176.433 174.700 -0.309 0.000 1.037 322 T CA 2.084 64.082 62.100 -0.171 0.000 1.146 322 T CB -0.545 68.211 68.868 -0.186 0.000 0.865 322 T HN 0.598 nan 8.240 nan 0.000 0.435 323 T N -0.951 113.297 114.554 -0.511 0.000 2.851 323 T HA 0.259 4.609 4.350 -0.000 0.000 0.262 323 T C 1.991 176.565 174.700 -0.210 0.000 1.043 323 T CA 1.261 62.970 62.100 -0.652 0.000 1.140 323 T CB -0.653 67.697 68.868 -0.864 0.000 0.872 323 T HN 0.612 nan 8.240 nan 0.000 0.446 324 G N 1.073 109.790 108.800 -0.138 0.000 2.157 324 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.239 324 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.239 324 G C -0.011 174.870 174.900 -0.031 0.000 0.982 324 G CA 0.240 45.307 45.100 -0.055 0.000 0.650 324 G HN 0.965 nan 8.290 nan 0.000 0.527 325 H N 0.899 119.876 119.070 -0.154 0.000 2.479 325 H HA 0.436 4.992 4.556 -0.000 0.000 0.335 325 H C -1.412 173.844 175.328 -0.121 0.000 1.142 325 H CA -1.221 54.749 56.048 -0.129 0.000 1.234 325 H CB 2.146 31.807 29.762 -0.169 0.000 1.503 325 H HN -0.007 nan 8.280 nan 0.000 0.510 326 P HA -0.047 nan 4.420 nan 0.000 0.216 326 P C 0.068 177.344 177.300 -0.040 0.000 1.150 326 P CA 1.021 64.002 63.100 -0.198 0.000 0.837 326 P CB 0.112 31.649 31.700 -0.272 0.000 0.786 327 I N -1.750 118.910 120.570 0.149 0.000 7.474 327 I HA -0.165 4.004 4.170 -0.000 0.000 0.126 327 I C -2.084 174.046 176.117 0.022 0.000 1.805 327 I CA -0.710 60.664 61.300 0.124 0.000 2.128 327 I CB -1.495 36.516 38.000 0.019 0.000 3.592 327 I HN 0.100 nan 8.210 nan 0.000 0.196 328 P HA 0.194 nan 4.420 nan 0.000 0.265 328 P C -0.088 177.207 177.300 -0.008 0.000 1.193 328 P CA 0.155 63.253 63.100 -0.003 0.000 0.765 328 P CB 1.389 33.090 31.700 0.002 0.000 0.823 329 V N 4.201 124.107 119.914 -0.014 0.000 2.919 329 V HA 0.535 4.655 4.120 -0.000 0.000 0.316 329 V C 0.367 176.456 176.094 -0.008 0.000 1.077 329 V CA -0.815 61.474 62.300 -0.019 0.000 0.977 329 V CB 2.141 33.950 31.823 -0.023 0.000 1.039 329 V HN 0.547 nan 8.190 nan 0.000 0.441 330 R N 2.172 122.668 120.500 -0.007 0.000 2.575 330 R HA 0.493 4.833 4.340 -0.000 0.000 0.293 330 R C -0.924 175.389 176.300 0.022 0.000 0.983 330 R CA -0.561 55.545 56.100 0.011 0.000 0.887 330 R CB 1.725 32.038 30.300 0.021 0.000 1.184 330 R HN 0.766 nan 8.270 nan 0.000 0.445 331 E N 3.346 123.567 120.200 0.035 0.000 2.167 331 E HA 0.256 4.606 4.350 -0.000 0.000 0.284 331 E C -0.567 176.081 176.600 0.080 0.000 1.016 331 E CA -0.562 55.871 56.400 0.056 0.000 0.817 331 E CB 1.229 30.958 29.700 0.047 0.000 1.080 331 E HN 0.545 nan 8.360 nan 0.000 0.397 332 C N 1.998 121.374 119.300 0.128 0.000 2.924 332 C HA 0.745 5.205 4.460 -0.000 0.000 0.399 332 C C 0.957 176.034 174.990 0.145 0.000 1.795 332 C CA -0.760 58.350 59.018 0.153 0.000 1.685 332 C CB 0.904 28.800 27.740 0.261 0.000 2.218 332 C HN 0.849 nan 8.230 nan 0.000 0.474 333 G N -0.182 108.686 108.800 0.113 0.000 2.502 333 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 333 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 333 G C -0.611 174.335 174.900 0.077 0.000 1.190 333 G CA -0.547 44.588 45.100 0.059 0.000 0.933 333 G HN 0.709 nan 8.290 nan 0.000 0.503 334 R N -0.271 120.244 120.500 0.025 0.000 2.698 334 R HA 0.068 4.408 4.340 -0.000 0.000 0.266 334 R C 0.392 176.685 176.300 -0.013 0.000 1.026 334 R CA 0.052 56.194 56.100 0.070 0.000 1.102 334 R CB 0.564 30.834 30.300 -0.050 0.000 0.978 334 R HN 0.393 nan 8.270 nan 0.000 0.436 335 R N 3.080 123.588 120.500 0.014 0.000 2.198 335 R HA 0.047 4.387 4.340 -0.000 0.000 0.339 335 R C -0.633 175.656 176.300 -0.019 0.000 1.020 335 R CA -0.280 55.725 56.100 -0.158 0.000 0.864 335 R CB 0.622 30.772 30.300 -0.250 0.000 1.105 335 R HN 0.624 nan 8.270 nan 0.000 0.463 336 E N 1.651 121.822 120.200 -0.049 0.000 2.829 336 E HA -0.116 4.234 4.350 -0.000 0.000 0.264 336 E C 0.795 177.393 176.600 -0.002 0.000 0.922 336 E CA 1.706 58.096 56.400 -0.016 0.000 0.960 336 E CB 0.240 29.915 29.700 -0.043 0.000 0.918 336 E HN 0.972 nan 8.360 nan 0.000 0.497 337 G N 3.095 111.913 108.800 0.029 0.000 2.179 337 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 337 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 337 G C -0.443 174.491 174.900 0.056 0.000 0.990 337 G CA -0.170 44.946 45.100 0.026 0.000 0.646 337 G HN 0.552 nan 8.290 nan 0.000 0.517 338 D N 2.230 122.691 120.400 0.102 0.000 2.313 338 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 338 D C -1.980 174.392 176.300 0.120 0.000 1.142 338 D CA -1.098 52.959 54.000 0.096 0.000 0.847 338 D CB 1.614 42.486 40.800 0.121 0.000 1.082 338 D HN 0.149 nan 8.370 nan 0.000 0.480 339 P HA 0.189 nan 4.420 nan 0.000 0.274 339 P C 0.209 177.506 177.300 -0.005 0.000 1.237 339 P CA -0.459 62.692 63.100 0.085 0.000 0.793 339 P CB 0.991 32.742 31.700 0.086 0.000 0.977 340 A N 1.062 123.932 122.820 0.082 0.000 1.897 340 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 340 A C 0.356 177.988 177.584 0.080 0.000 1.181 340 A CA 1.574 53.633 52.037 0.037 0.000 0.620 340 A CB -0.906 18.221 19.000 0.210 0.000 0.821 340 A HN 0.619 nan 8.150 nan 0.000 0.443 341 Y N -1.611 118.688 120.300 -0.001 0.000 2.421 341 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 341 Y C -1.463 174.467 175.900 0.049 0.000 0.996 341 Y CA -1.088 57.026 58.100 0.022 0.000 1.046 341 Y CB 1.565 40.046 38.460 0.034 0.000 1.226 341 Y HN 0.027 nan 8.280 nan 0.000 0.445 342 L N 7.767 128.825 121.223 -0.276 0.000 2.549 342 L HA 0.470 4.810 4.340 -0.000 0.000 0.260 342 L C -1.623 175.252 176.870 0.008 0.000 1.109 342 L CA -0.490 54.324 54.840 -0.045 0.000 0.900 342 L CB 1.378 43.413 42.059 -0.041 0.000 1.119 342 L HN 0.392 nan 8.230 nan 0.000 0.471 343 V N 1.003 120.876 119.914 -0.067 0.000 2.769 343 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 343 V C 0.127 176.109 176.094 -0.187 0.000 1.061 343 V CA -0.633 61.585 62.300 -0.136 0.000 0.931 343 V CB 2.120 33.761 31.823 -0.303 0.000 1.010 343 V HN 0.619 nan 8.190 nan 0.000 0.433 344 A N 2.781 125.192 122.820 -0.682 0.000 2.260 344 A HA 0.823 5.143 4.320 -0.000 0.000 0.314 344 A C 0.299 177.687 177.584 -0.327 0.000 1.257 344 A CA -0.263 51.243 52.037 -0.885 0.000 0.871 344 A CB 0.728 18.750 19.000 -1.629 0.000 1.166 344 A HN 1.381 nan 8.150 nan 0.000 0.522 345 A N 2.384 125.104 122.820 -0.167 0.000 2.451 345 A HA 0.502 4.822 4.320 -0.000 0.000 0.266 345 A C 0.748 178.314 177.584 -0.031 0.000 1.119 345 A CA -0.005 51.993 52.037 -0.066 0.000 0.786 345 A CB -0.042 18.940 19.000 -0.030 0.000 1.061 345 A HN 0.860 nan 8.150 nan 0.000 0.503 346 S N 1.844 117.556 115.700 0.021 0.000 2.651 346 S HA 0.059 4.529 4.470 -0.000 0.000 0.246 346 S C 0.712 175.388 174.600 0.126 0.000 1.039 346 S CA -0.418 57.845 58.200 0.105 0.000 1.013 346 S CB -0.094 63.244 63.200 0.230 0.000 0.861 346 S HN 0.812 nan 8.310 nan 0.000 0.485 347 D N 3.272 123.722 120.400 0.082 0.000 2.108 347 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 347 D C 1.739 178.099 176.300 0.099 0.000 0.995 347 D CA 1.206 55.251 54.000 0.075 0.000 0.834 347 D CB -0.072 40.760 40.800 0.053 0.000 0.967 347 D HN 0.447 nan 8.370 nan 0.000 0.446 348 K N 1.076 121.549 120.400 0.123 0.000 2.504 348 K HA 0.133 4.453 4.320 -0.000 0.000 0.195 348 K C 1.890 178.605 176.600 0.193 0.000 1.036 348 K CA 0.527 56.914 56.287 0.166 0.000 0.984 348 K CB 0.023 32.631 32.500 0.180 0.000 0.788 348 K HN 0.056 nan 8.250 nan 0.000 0.488 349 A N 2.338 125.249 122.820 0.152 0.000 1.874 349 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 349 A C 2.281 179.880 177.584 0.025 0.000 1.189 349 A CA 0.681 52.675 52.037 -0.071 0.000 0.615 349 A CB -0.267 18.704 19.000 -0.049 0.000 0.830 349 A HN 0.255 nan 8.150 nan 0.000 0.443 350 R N -0.215 120.386 120.500 0.168 0.000 2.062 350 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 350 R C 2.216 178.557 176.300 0.069 0.000 1.136 350 R CA 1.672 57.856 56.100 0.141 0.000 0.948 350 R CB -0.373 29.984 30.300 0.096 0.000 0.845 350 R HN 0.650 nan 8.270 nan 0.000 0.430 351 E N -0.039 120.199 120.200 0.063 0.000 2.023 351 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 351 E C 2.046 178.677 176.600 0.051 0.000 1.003 351 E CA 1.742 58.175 56.400 0.056 0.000 0.809 351 E CB 0.002 29.741 29.700 0.065 0.000 0.755 351 E HN 0.073 nan 8.360 nan 0.000 0.449 352 V N 0.698 120.639 119.914 0.045 0.000 2.302 352 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 352 V C 2.181 178.252 176.094 -0.038 0.000 1.036 352 V CA 1.272 63.599 62.300 0.045 0.000 1.020 352 V CB -0.281 31.612 31.823 0.117 0.000 0.657 352 V HN 0.232 nan 8.190 nan 0.000 0.453 353 L N 0.534 121.628 121.223 -0.215 0.000 2.478 353 L HA 0.257 4.597 4.340 -0.000 0.000 0.223 353 L C 1.450 178.299 176.870 -0.034 0.000 1.140 353 L CA 0.800 55.504 54.840 -0.228 0.000 0.842 353 L CB -0.603 41.143 42.059 -0.521 0.000 0.953 353 L HN 0.591 nan 8.230 nan 0.000 0.452 354 G N -0.002 108.807 108.800 0.015 0.000 2.370 354 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.295 354 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.295 354 G C -0.584 174.387 174.900 0.118 0.000 1.045 354 G CA -0.187 44.947 45.100 0.058 0.000 1.199 354 G HN 0.341 nan 8.290 nan 0.000 0.513 355 W N 1.589 122.834 121.300 -0.091 0.000 2.335 355 W HA 0.713 5.372 4.660 -0.000 0.000 0.307 355 W C 0.010 176.499 176.519 -0.050 0.000 1.117 355 W CA -1.679 55.617 57.345 -0.083 0.000 1.228 355 W CB 0.806 30.191 29.460 -0.124 0.000 1.240 355 W HN 0.175 nan 8.180 nan 0.000 0.468 356 K N 7.590 127.781 120.400 -0.349 0.000 2.478 356 K HA 0.305 4.624 4.320 -0.000 0.000 0.236 356 K C -2.376 173.852 176.600 -0.619 0.000 1.021 356 K CA -1.635 54.403 56.287 -0.415 0.000 1.010 356 K CB 1.041 33.423 32.500 -0.196 0.000 1.331 356 K HN 0.127 nan 8.250 nan 0.000 0.470 357 P HA 0.107 nan 4.420 nan 0.000 0.275 357 P C -0.221 176.877 177.300 -0.336 0.000 1.276 357 P CA -0.334 62.334 63.100 -0.720 0.000 0.782 357 P CB 1.026 32.188 31.700 -0.898 0.000 0.851 358 K N 1.783 122.052 120.400 -0.219 0.000 2.280 358 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 358 K C 0.118 176.514 176.600 -0.340 0.000 1.047 358 K CA 1.139 57.272 56.287 -0.258 0.000 0.942 358 K CB -0.185 32.146 32.500 -0.281 0.000 0.739 358 K HN 0.465 nan 8.250 nan 0.000 0.457 359 Y N -0.169 120.040 120.300 -0.153 0.000 2.387 359 Y HA 0.077 4.627 4.550 -0.000 0.000 0.336 359 Y C 0.961 176.824 175.900 -0.061 0.000 1.067 359 Y CA -0.489 57.556 58.100 -0.092 0.000 1.114 359 Y CB 1.479 39.906 38.460 -0.055 0.000 1.208 359 Y HN -0.107 nan 8.280 nan 0.000 0.458 360 D N -0.181 120.283 120.400 0.108 0.000 2.871 360 D HA -0.005 4.635 4.640 -0.000 0.000 0.291 360 D C 0.111 176.490 176.300 0.132 0.000 1.150 360 D CA 0.691 54.734 54.000 0.070 0.000 0.999 360 D CB 0.602 41.407 40.800 0.010 0.000 1.452 360 D HN 0.613 nan 8.370 nan 0.000 0.465 361 T N -0.068 114.570 114.554 0.140 0.000 2.934 361 T HA 0.293 4.643 4.350 -0.000 0.000 0.283 361 T C 1.230 175.999 174.700 0.114 0.000 1.005 361 T CA -0.652 61.559 62.100 0.185 0.000 1.041 361 T CB 2.030 70.991 68.868 0.155 0.000 1.042 361 T HN -0.065 nan 8.240 nan 0.000 0.505 362 L N 0.483 121.696 121.223 -0.017 0.000 2.217 362 L HA 0.128 4.468 4.340 -0.000 0.000 0.211 362 L C 2.257 179.063 176.870 -0.107 0.000 1.107 362 L CA 1.617 56.298 54.840 -0.266 0.000 0.783 362 L CB -1.172 40.345 42.059 -0.903 0.000 0.919 362 L HN 0.797 nan 8.230 nan 0.000 0.442 363 E N 0.038 120.232 120.200 -0.010 0.000 2.023 363 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 363 E C 2.287 178.923 176.600 0.059 0.000 1.003 363 E CA 1.842 58.254 56.400 0.019 0.000 0.809 363 E CB -0.605 29.122 29.700 0.046 0.000 0.755 363 E HN 0.570 nan 8.360 nan 0.000 0.449 364 A N 0.495 123.381 122.820 0.109 0.000 1.908 364 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 364 A C 2.302 180.039 177.584 0.256 0.000 1.181 364 A CA 1.625 53.775 52.037 0.187 0.000 0.627 364 A CB -0.835 18.288 19.000 0.204 0.000 0.818 364 A HN 0.223 nan 8.150 nan 0.000 0.445 365 I N -1.608 119.084 120.570 0.204 0.000 2.099 365 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 365 I C 2.642 178.776 176.117 0.029 0.000 1.066 365 I CA 2.041 63.392 61.300 0.085 0.000 1.324 365 I CB -0.269 37.734 38.000 0.005 0.000 1.037 365 I HN 0.417 nan 8.210 nan 0.000 0.401 366 M N 0.819 120.413 119.600 -0.011 0.000 2.144 366 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 366 M C 1.969 178.324 176.300 0.093 0.000 1.067 366 M CA 1.864 57.156 55.300 -0.014 0.000 1.095 366 M CB -0.320 32.233 32.600 -0.078 0.000 1.365 366 M HN 0.073 nan 8.290 nan 0.000 0.406 367 E N -0.522 119.751 120.200 0.121 0.000 2.058 367 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 367 E C 1.995 178.720 176.600 0.209 0.000 0.997 367 E CA 2.371 58.881 56.400 0.182 0.000 0.801 367 E CB -0.528 29.266 29.700 0.158 0.000 0.746 367 E HN 0.745 nan 8.360 nan 0.000 0.450 368 T N -2.441 112.224 114.554 0.185 0.000 2.777 368 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 368 T C 2.220 177.030 174.700 0.183 0.000 1.040 368 T CA 1.546 63.760 62.100 0.191 0.000 1.141 368 T CB -0.618 68.390 68.868 0.233 0.000 0.868 368 T HN 0.012 nan 8.240 nan 0.000 0.444 369 S N 0.058 115.837 115.700 0.132 0.000 2.368 369 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 369 S C 1.481 176.257 174.600 0.293 0.000 1.044 369 S CA 1.559 59.855 58.200 0.159 0.000 1.062 369 S CB -0.781 62.466 63.200 0.077 0.000 0.931 369 S HN 0.736 nan 8.310 nan 0.000 0.440 370 W N 2.180 123.513 121.300 0.053 0.000 2.418 370 W HA -0.061 4.598 4.660 -0.000 0.000 0.292 370 W C 2.205 178.764 176.519 0.066 0.000 1.213 370 W CA 1.248 58.614 57.345 0.034 0.000 1.283 370 W CB -0.208 29.251 29.460 -0.001 0.000 1.119 370 W HN 0.270 nan 8.180 nan 0.000 0.542 371 K N 0.348 120.792 120.400 0.075 0.000 2.032 371 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 371 K C 2.110 178.701 176.600 -0.015 0.000 1.048 371 K CA 2.055 58.320 56.287 -0.037 0.000 0.927 371 K CB -1.012 31.538 32.500 0.084 0.000 0.712 371 K HN 0.109 nan 8.250 nan 0.000 0.441 372 F N 1.979 121.923 119.950 -0.009 0.000 2.046 372 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 372 F C 2.564 178.362 175.800 -0.004 0.000 1.123 372 F CA 2.248 60.251 58.000 0.005 0.000 1.199 372 F CB -0.672 38.314 39.000 -0.024 0.000 0.972 372 F HN 0.150 nan 8.300 nan 0.000 0.474 373 Q N 0.988 120.682 119.800 -0.178 0.000 2.079 373 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 373 Q C 2.357 178.117 176.000 -0.399 0.000 0.974 373 Q CA 2.389 58.035 55.803 -0.262 0.000 0.840 373 Q CB -0.471 28.317 28.738 0.083 0.000 0.898 373 Q HN 0.624 nan 8.270 nan 0.000 0.430 374 R N -0.647 119.411 120.500 -0.737 0.000 2.115 374 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 374 R C 1.733 177.770 176.300 -0.438 0.000 1.111 374 R CA 1.729 57.346 56.100 -0.806 0.000 0.976 374 R CB -1.097 28.391 30.300 -1.354 0.000 0.870 374 R HN 0.312 nan 8.270 nan 0.000 0.445 375 T N -2.393 111.945 114.554 -0.361 0.000 3.194 375 T HA 0.044 4.393 4.350 -0.000 0.000 0.251 375 T C -0.311 174.089 174.700 -0.499 0.000 1.132 375 T CA -0.011 61.897 62.100 -0.321 0.000 1.028 375 T CB -0.145 68.580 68.868 -0.238 0.000 0.976 375 T HN 0.429 nan 8.240 nan 0.000 0.535 376 H N 0.590 119.416 119.070 -0.406 0.000 2.439 376 H HA 0.355 4.911 4.556 -0.000 0.000 0.228 376 H C -2.324 172.891 175.328 -0.187 0.000 1.423 376 H CA -1.820 53.998 56.048 -0.383 0.000 1.386 376 H CB 1.172 30.515 29.762 -0.699 0.000 1.641 376 H HN 0.141 nan 8.280 nan 0.000 0.508 377 P HA -0.113 nan 4.420 nan 0.000 0.226 377 P C 0.408 177.765 177.300 0.095 0.000 1.146 377 P CA 1.151 64.279 63.100 0.047 0.000 0.773 377 P CB 0.379 32.069 31.700 -0.017 0.000 0.772 378 N N -2.051 116.612 118.700 -0.061 0.000 2.184 378 N HA 0.177 4.917 4.740 -0.000 0.000 0.234 378 N C 0.979 176.191 175.510 -0.496 0.000 1.282 378 N CA 0.792 53.733 53.050 -0.182 0.000 0.877 378 N CB 1.262 39.677 38.487 -0.121 0.000 1.184 378 N HN 0.075 nan 8.380 nan 0.000 0.510 379 G N 1.524 109.779 108.800 -0.907 0.000 2.512 379 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.254 379 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.254 379 G C 0.233 174.886 174.900 -0.412 0.000 1.199 379 G CA 0.192 44.663 45.100 -1.047 0.000 0.941 379 G HN 0.246 nan 8.290 nan 0.000 0.569 380 Y N 1.217 121.461 120.300 -0.093 0.000 2.503 380 Y HA 0.570 5.120 4.550 -0.000 0.000 0.278 380 Y C 2.339 178.234 175.900 -0.009 0.000 1.111 380 Y CA 1.097 59.223 58.100 0.043 0.000 1.270 380 Y CB -0.464 38.050 38.460 0.089 0.000 1.063 380 Y HN 0.822 nan 8.280 nan 0.000 0.548 381 A N 0.000 122.857 122.820 0.062 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.038 52.037 0.002 0.000 0.836 381 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486