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 1vsv_1_C DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 A N 2.319 125.130 122.820 -0.014 0.000 2.354 3 A HA 0.743 5.063 4.320 -0.000 0.000 0.269 3 A C 0.638 178.214 177.584 -0.014 0.000 1.109 3 A CA -0.346 51.679 52.037 -0.020 0.000 0.800 3 A CB 0.112 19.093 19.000 -0.032 0.000 1.045 3 A HN 0.970 nan 8.150 nan 0.000 0.489 4 T N 0.339 114.885 114.554 -0.014 0.000 2.797 4 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 4 T C -0.640 174.044 174.700 -0.026 0.000 0.991 4 T CA -0.581 61.517 62.100 -0.003 0.000 0.979 4 T CB 0.998 69.877 68.868 0.018 0.000 0.943 4 T HN 0.637 nan 8.240 nan 0.000 0.444 5 L N 2.662 123.872 121.223 -0.023 0.000 2.334 5 L HA 0.852 5.192 4.340 -0.000 0.000 0.276 5 L C 0.099 176.936 176.870 -0.056 0.000 1.014 5 L CA -0.165 54.636 54.840 -0.065 0.000 0.815 5 L CB 1.707 43.736 42.059 -0.051 0.000 1.268 5 L HN 1.034 nan 8.230 nan 0.000 0.428 6 G N 5.197 113.872 108.800 -0.210 0.000 2.461 6 G HA2 0.635 4.595 3.960 -0.000 0.000 0.323 6 G HA3 0.635 4.595 3.960 -0.000 0.000 0.323 6 G C -1.176 173.540 174.900 -0.307 0.000 1.229 6 G CA -0.467 44.480 45.100 -0.256 0.000 0.941 6 G HN 0.569 nan 8.290 nan 0.000 0.477 7 I N 1.777 122.383 120.570 0.060 0.000 2.362 7 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 7 I C -0.587 175.733 176.117 0.339 0.000 0.994 7 I CA -0.874 60.507 61.300 0.136 0.000 1.158 7 I CB 2.075 40.214 38.000 0.231 0.000 1.315 7 I HN 0.319 nan 8.210 nan 0.000 0.451 8 N N 4.678 123.537 118.700 0.265 0.000 2.444 8 N HA 0.602 5.342 4.740 -0.000 0.000 0.262 8 N C -0.330 175.389 175.510 0.348 0.000 0.974 8 N CA 0.086 53.387 53.050 0.418 0.000 0.933 8 N CB 1.381 40.148 38.487 0.466 0.000 1.137 8 N HN 0.843 nan 8.380 nan 0.000 0.498 9 G N 2.959 111.976 108.800 0.361 0.000 3.055 9 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.654 9 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.654 9 G C -0.699 174.393 174.900 0.320 0.000 1.134 9 G CA -0.766 44.518 45.100 0.306 0.000 1.049 9 G HN 0.502 nan 8.290 nan 0.000 0.458 10 F N 3.682 123.708 119.950 0.126 0.000 2.871 10 F HA 0.512 5.039 4.527 0.000 0.000 0.317 10 F C 1.245 177.072 175.800 0.045 0.000 1.193 10 F CA -0.096 57.950 58.000 0.077 0.000 1.311 10 F CB -0.151 38.886 39.000 0.063 0.000 1.380 10 F HN 0.609 nan 8.300 nan 0.000 0.557 11 G N 0.918 109.715 108.800 -0.005 0.000 2.582 11 G HA2 0.122 4.082 3.960 -0.000 0.000 0.232 11 G HA3 0.122 4.082 3.960 -0.000 0.000 0.232 11 G C 1.133 175.940 174.900 -0.156 0.000 1.458 11 G CA -0.386 44.673 45.100 -0.068 0.000 1.062 11 G HN 0.141 nan 8.290 nan 0.000 0.566 12 R N -0.778 119.668 120.500 -0.089 0.000 2.080 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 12 R C 2.436 178.693 176.300 -0.073 0.000 1.137 12 R CA 0.950 57.005 56.100 -0.075 0.000 0.943 12 R CB -0.913 29.371 30.300 -0.027 0.000 0.846 12 R HN 0.409 nan 8.270 nan 0.000 0.431 13 I N -0.057 120.495 120.570 -0.031 0.000 2.202 13 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 13 I C 2.484 178.593 176.117 -0.014 0.000 1.091 13 I CA 1.525 62.834 61.300 0.015 0.000 1.368 13 I CB -1.863 36.185 38.000 0.081 0.000 1.058 13 I HN 0.214 nan 8.210 nan 0.000 0.410 14 G N 1.140 109.926 108.800 -0.022 0.000 2.469 14 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 14 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 14 G C 1.872 176.691 174.900 -0.135 0.000 1.150 14 G CA 0.454 45.560 45.100 0.010 0.000 0.763 14 G HN 0.332 nan 8.290 nan 0.000 0.561 15 R N -0.368 119.852 120.500 -0.466 0.000 2.092 15 R HA 0.128 4.468 4.340 -0.000 0.000 0.231 15 R C 2.617 178.788 176.300 -0.216 0.000 1.119 15 R CA 0.680 56.406 56.100 -0.624 0.000 0.970 15 R CB -0.460 29.380 30.300 -0.767 0.000 0.864 15 R HN 0.335 nan 8.270 nan 0.000 0.440 16 L N 0.309 121.440 121.223 -0.153 0.000 2.156 16 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 16 L C 2.349 179.185 176.870 -0.057 0.000 1.095 16 L CA 0.653 55.423 54.840 -0.116 0.000 0.770 16 L CB -0.172 41.799 42.059 -0.146 0.000 0.914 16 L HN 0.005 nan 8.230 nan 0.000 0.439 17 V N 0.131 120.029 119.914 -0.026 0.000 2.343 17 V HA -0.322 3.797 4.120 -0.000 0.000 0.247 17 V C 2.306 178.420 176.094 0.033 0.000 1.051 17 V CA 1.866 64.167 62.300 0.001 0.000 1.036 17 V CB -0.219 31.614 31.823 0.017 0.000 0.654 17 V HN 0.389 nan 8.190 nan 0.000 0.451 18 L N -0.363 120.905 121.223 0.075 0.000 2.046 18 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 18 L C 2.808 179.761 176.870 0.138 0.000 1.077 18 L CA 1.673 56.593 54.840 0.132 0.000 0.747 18 L CB -0.309 41.894 42.059 0.240 0.000 0.896 18 L HN 0.200 nan 8.230 nan 0.000 0.432 19 R N -0.271 120.306 120.500 0.128 0.000 2.081 19 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 19 R C 2.307 178.647 176.300 0.065 0.000 1.131 19 R CA 1.316 57.518 56.100 0.171 0.000 0.960 19 R CB -0.557 29.808 30.300 0.109 0.000 0.856 19 R HN 0.531 nan 8.270 nan 0.000 0.436 20 A N 0.631 123.460 122.820 0.015 0.000 1.902 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 20 A C 2.433 180.018 177.584 0.002 0.000 1.181 20 A CA 1.431 53.460 52.037 -0.014 0.000 0.623 20 A CB -0.776 18.204 19.000 -0.033 0.000 0.818 20 A HN 0.439 nan 8.150 nan 0.000 0.443 21 C N -0.860 118.454 119.300 0.024 0.000 2.432 21 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 21 C C 2.785 177.797 174.990 0.038 0.000 1.249 21 C CA 1.269 60.303 59.018 0.027 0.000 1.725 21 C CB -1.038 26.725 27.740 0.038 0.000 2.028 21 C HN 0.579 nan 8.230 nan 0.000 0.477 22 M N 0.780 120.426 119.600 0.076 0.000 2.337 22 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 22 M C 1.720 178.033 176.300 0.022 0.000 1.067 22 M CA 1.489 56.841 55.300 0.086 0.000 1.074 22 M CB -1.263 31.453 32.600 0.194 0.000 1.395 22 M HN 0.570 nan 8.290 nan 0.000 0.431 23 E N -0.463 119.736 120.200 -0.003 0.000 2.447 23 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 23 E C 0.248 176.834 176.600 -0.023 0.000 1.028 23 E CA 0.086 56.467 56.400 -0.032 0.000 0.876 23 E CB 0.428 30.099 29.700 -0.048 0.000 0.885 23 E HN 0.475 nan 8.360 nan 0.000 0.500 24 R N 0.350 120.844 120.500 -0.011 0.000 2.664 24 R HA 0.313 4.653 4.340 -0.000 0.000 0.286 24 R C 0.087 176.385 176.300 -0.004 0.000 0.967 24 R CA -0.431 55.662 56.100 -0.011 0.000 0.933 24 R CB 0.897 31.189 30.300 -0.013 0.000 1.146 24 R HN -0.088 nan 8.270 nan 0.000 0.468 25 N N 0.456 119.152 118.700 -0.006 0.000 2.325 25 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 25 N C 0.055 175.564 175.510 -0.002 0.000 1.088 25 N CA 0.367 53.416 53.050 -0.003 0.000 0.879 25 N CB 0.342 38.827 38.487 -0.004 0.000 0.983 25 N HN 0.590 nan 8.380 nan 0.000 0.471 26 D N 0.097 120.494 120.400 -0.005 0.000 2.325 26 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 26 D C 0.176 176.472 176.300 -0.007 0.000 1.096 26 D CA 0.039 54.036 54.000 -0.006 0.000 0.844 26 D CB 0.505 41.301 40.800 -0.006 0.000 0.925 26 D HN 0.240 nan 8.370 nan 0.000 0.513 27 I N -0.572 119.995 120.570 -0.004 0.000 2.785 27 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 27 I C -1.809 174.311 176.117 0.005 0.000 1.446 27 I CA -0.202 61.095 61.300 -0.005 0.000 1.028 27 I CB 2.248 40.241 38.000 -0.012 0.000 1.349 27 I HN -0.269 nan 8.210 nan 0.000 0.438 28 T N 5.746 120.306 114.554 0.009 0.000 2.886 28 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 28 T C -0.877 173.839 174.700 0.027 0.000 1.012 28 T CA -0.433 61.680 62.100 0.022 0.000 0.982 28 T CB 2.087 70.969 68.868 0.023 0.000 1.018 28 T HN 0.260 nan 8.240 nan 0.000 0.451 29 V N 3.825 123.764 119.914 0.040 0.000 2.432 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 29 V C 0.798 176.927 176.094 0.058 0.000 1.046 29 V CA -0.018 62.313 62.300 0.051 0.000 0.945 29 V CB 1.240 33.103 31.823 0.067 0.000 0.992 29 V HN 0.867 nan 8.190 nan 0.000 0.471 30 V N 3.787 123.749 119.914 0.081 0.000 3.455 30 V HA 0.493 4.613 4.120 -0.000 0.000 0.250 30 V C 0.689 176.866 176.094 0.139 0.000 1.230 30 V CA 1.005 63.364 62.300 0.098 0.000 1.105 30 V CB 0.624 32.511 31.823 0.108 0.000 0.850 30 V HN 0.885 nan 8.190 nan 0.000 0.461 31 A N -0.024 122.928 122.820 0.220 0.000 2.572 31 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 31 A C -1.393 176.397 177.584 0.343 0.000 1.072 31 A CA -0.393 51.829 52.037 0.309 0.000 0.691 31 A CB 1.837 21.181 19.000 0.573 0.000 1.291 31 A HN 0.132 nan 8.150 nan 0.000 0.404 32 I N 1.001 121.695 120.570 0.207 0.000 2.686 32 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 32 I C -0.815 175.403 176.117 0.167 0.000 1.114 32 I CA -0.653 60.734 61.300 0.145 0.000 1.038 32 I CB 2.642 40.502 38.000 -0.234 0.000 1.238 32 I HN 0.720 nan 8.210 nan 0.000 0.420 33 N N 3.699 122.566 118.700 0.278 0.000 2.352 33 N HA 0.452 5.192 4.740 -0.000 0.000 0.291 33 N C -1.883 173.777 175.510 0.250 0.000 1.040 33 N CA -0.343 52.848 53.050 0.235 0.000 0.864 33 N CB 1.798 40.417 38.487 0.220 0.000 1.440 33 N HN 0.550 nan 8.380 nan 0.000 0.483 34 D N 3.904 124.423 120.400 0.198 0.000 2.300 34 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 34 D C -2.314 174.107 176.300 0.200 0.000 1.326 34 D CA -0.978 53.171 54.000 0.249 0.000 0.942 34 D CB 2.035 43.000 40.800 0.276 0.000 1.495 34 D HN 0.370 nan 8.370 nan 0.000 0.545 35 P HA -0.013 nan 4.420 nan 0.000 0.230 35 P C 1.117 178.377 177.300 -0.066 0.000 1.158 35 P CA 0.302 63.416 63.100 0.023 0.000 0.769 35 P CB 0.020 31.691 31.700 -0.048 0.000 0.807 36 F N 0.500 120.528 119.950 0.130 0.000 2.732 36 F HA 0.270 4.797 4.527 0.000 0.000 0.303 36 F C 1.320 177.230 175.800 0.184 0.000 1.110 36 F CA 0.197 58.279 58.000 0.137 0.000 1.355 36 F CB -0.182 38.900 39.000 0.138 0.000 1.081 36 F HN -0.102 nan 8.300 nan 0.000 0.565 37 M N -1.781 118.001 119.600 0.303 0.000 2.322 37 M HA 0.419 4.899 4.480 -0.000 0.000 0.285 37 M C -1.598 174.830 176.300 0.213 0.000 1.119 37 M CA -0.906 54.599 55.300 0.341 0.000 0.953 37 M CB 1.808 34.662 32.600 0.424 0.000 1.701 37 M HN -0.317 nan 8.290 nan 0.000 0.479 38 D N 1.964 122.483 120.400 0.198 0.000 2.363 38 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 38 D C 1.339 177.705 176.300 0.111 0.000 1.236 38 D CA -0.289 53.779 54.000 0.112 0.000 0.927 38 D CB 1.623 42.474 40.800 0.085 0.000 1.150 38 D HN 0.535 nan 8.370 nan 0.000 0.458 39 V N 1.023 120.961 119.914 0.040 0.000 2.407 39 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 39 V C 2.048 178.173 176.094 0.052 0.000 1.055 39 V CA 1.717 64.018 62.300 0.002 0.000 1.049 39 V CB -0.592 31.205 31.823 -0.044 0.000 0.662 39 V HN 0.414 nan 8.190 nan 0.000 0.455 40 E N -0.428 119.824 120.200 0.086 0.000 2.077 40 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 40 E C 2.047 178.786 176.600 0.232 0.000 0.989 40 E CA 1.466 57.939 56.400 0.122 0.000 0.800 40 E CB -0.520 29.238 29.700 0.097 0.000 0.746 40 E HN 0.705 nan 8.360 nan 0.000 0.452 41 Y N 0.409 120.767 120.300 0.096 0.000 2.263 41 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 41 Y C 1.962 178.003 175.900 0.235 0.000 1.130 41 Y CA 1.179 59.376 58.100 0.162 0.000 1.179 41 Y CB -0.230 38.306 38.460 0.126 0.000 0.998 41 Y HN 0.008 nan 8.280 nan 0.000 0.532 42 M N -0.786 118.903 119.600 0.148 0.000 2.108 42 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 42 M C 2.418 178.787 176.300 0.115 0.000 1.066 42 M CA 1.791 57.150 55.300 0.098 0.000 1.107 42 M CB -0.477 32.099 32.600 -0.040 0.000 1.356 42 M HN 0.349 nan 8.290 nan 0.000 0.406 43 A N -0.556 122.313 122.820 0.081 0.000 1.902 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 43 A C 1.980 179.613 177.584 0.082 0.000 1.181 43 A CA 1.510 53.573 52.037 0.043 0.000 0.623 43 A CB -1.109 17.915 19.000 0.041 0.000 0.818 43 A HN 0.605 nan 8.150 nan 0.000 0.443 44 Y N 0.562 120.903 120.300 0.068 0.000 2.145 44 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 44 Y C 1.882 177.845 175.900 0.105 0.000 1.145 44 Y CA 1.897 60.087 58.100 0.150 0.000 1.148 44 Y CB -0.316 38.295 38.460 0.250 0.000 0.981 44 Y HN 0.201 nan 8.280 nan 0.000 0.507 45 L N -0.541 120.653 121.223 -0.048 0.000 2.201 45 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 45 L C 2.254 179.027 176.870 -0.161 0.000 1.105 45 L CA 0.819 55.548 54.840 -0.185 0.000 0.775 45 L CB -0.482 41.450 42.059 -0.211 0.000 0.913 45 L HN 0.346 nan 8.230 nan 0.000 0.440 46 L N 0.380 121.549 121.223 -0.089 0.000 2.162 46 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 46 L C 2.603 179.364 176.870 -0.182 0.000 1.086 46 L CA 1.536 56.298 54.840 -0.130 0.000 0.778 46 L CB -0.475 41.520 42.059 -0.106 0.000 0.928 46 L HN 0.212 nan 8.230 nan 0.000 0.446 47 K N -1.733 118.515 120.400 -0.254 0.000 2.155 47 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 47 K C -0.435 175.876 176.600 -0.481 0.000 1.052 47 K CA 0.775 56.848 56.287 -0.357 0.000 0.948 47 K CB -0.390 31.793 32.500 -0.528 0.000 0.728 47 K HN 0.205 nan 8.250 nan 0.000 0.448 48 Y N 0.931 121.119 120.300 -0.187 0.000 2.393 48 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 48 Y C -1.172 174.625 175.900 -0.171 0.000 0.988 48 Y CA -1.487 56.496 58.100 -0.196 0.000 1.078 48 Y CB 2.040 40.294 38.460 -0.344 0.000 1.203 48 Y HN 0.051 nan 8.280 nan 0.000 0.453 49 D N -0.374 120.073 120.400 0.077 0.000 2.970 49 D HA 0.344 4.984 4.640 -0.000 0.000 0.230 49 D C -0.147 176.165 176.300 0.021 0.000 1.276 49 D CA -0.252 53.769 54.000 0.036 0.000 0.910 49 D CB 1.620 42.462 40.800 0.070 0.000 1.590 49 D HN 0.397 nan 8.370 nan 0.000 0.551 50 S N 1.174 116.869 115.700 -0.008 0.000 2.447 50 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 50 S C 1.556 176.108 174.600 -0.080 0.000 1.006 50 S CA 0.522 58.705 58.200 -0.029 0.000 0.957 50 S CB 0.198 63.384 63.200 -0.024 0.000 0.773 50 S HN 0.442 nan 8.310 nan 0.000 0.507 51 V N 0.318 120.141 119.914 -0.152 0.000 2.690 51 V HA 0.072 4.192 4.120 -0.000 0.000 0.240 51 V C 1.327 177.165 176.094 -0.428 0.000 1.078 51 V CA 0.702 62.800 62.300 -0.337 0.000 1.102 51 V CB -0.340 31.161 31.823 -0.536 0.000 0.800 51 V HN 0.484 nan 8.190 nan 0.000 0.479 52 H N 0.564 119.631 119.070 -0.004 0.000 2.529 52 H HA 0.444 5.000 4.556 -0.000 0.000 0.277 52 H C 1.272 176.599 175.328 -0.002 0.000 1.004 52 H CA 0.815 56.861 56.048 -0.005 0.000 1.167 52 H CB 0.082 29.841 29.762 -0.004 0.000 1.445 52 H HN 0.473 nan 8.280 nan 0.000 0.554 53 G N 1.712 110.547 108.800 0.059 0.000 2.796 53 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 53 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 53 G C -0.278 174.663 174.900 0.069 0.000 1.381 53 G CA -0.651 44.482 45.100 0.055 0.000 0.867 53 G HN 0.351 nan 8.290 nan 0.000 0.552 54 N N -0.511 118.223 118.700 0.056 0.000 2.395 54 N HA 0.276 5.016 4.740 -0.000 0.000 0.246 54 N C 0.348 175.877 175.510 0.032 0.000 1.246 54 N CA 0.024 53.090 53.050 0.027 0.000 0.879 54 N CB 0.211 38.705 38.487 0.011 0.000 1.098 54 N HN 0.580 nan 8.380 nan 0.000 0.444 55 F N 1.587 121.466 119.950 -0.118 0.000 2.578 55 F HA -0.002 4.525 4.527 0.000 0.000 0.376 55 F C 0.883 176.644 175.800 -0.066 0.000 1.085 55 F CA -0.484 57.464 58.000 -0.087 0.000 1.260 55 F CB 0.147 39.084 39.000 -0.105 0.000 1.095 55 F HN 0.365 nan 8.300 nan 0.000 0.573 56 N N 4.408 122.630 118.700 -0.797 0.000 2.739 56 N HA 0.484 5.224 4.740 -0.000 0.000 0.266 56 N C -0.142 174.861 175.510 -0.845 0.000 1.168 56 N CA 0.830 53.514 53.050 -0.611 0.000 1.055 56 N CB -0.120 38.117 38.487 -0.416 0.000 1.393 56 N HN 0.978 nan 8.380 nan 0.000 0.514 57 G N 0.263 108.780 108.800 -0.471 0.000 2.350 57 G HA2 0.144 4.103 3.960 -0.000 0.000 0.276 57 G HA3 0.144 4.103 3.960 -0.000 0.000 0.276 57 G C -1.270 173.747 174.900 0.195 0.000 1.313 57 G CA -0.284 44.727 45.100 -0.149 0.000 0.903 57 G HN 0.479 nan 8.290 nan 0.000 0.490 58 T N -2.181 112.542 114.554 0.282 0.000 2.855 58 T HA 0.736 5.086 4.350 -0.000 0.000 0.281 58 T C -0.806 173.989 174.700 0.160 0.000 1.007 58 T CA -0.774 61.440 62.100 0.191 0.000 1.009 58 T CB 2.041 70.966 68.868 0.094 0.000 0.983 58 T HN 1.280 nan 8.240 nan 0.000 0.455 59 V N 2.861 122.800 119.914 0.041 0.000 2.482 59 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 59 V C -0.874 175.196 176.094 -0.039 0.000 1.026 59 V CA -0.722 61.533 62.300 -0.076 0.000 0.856 59 V CB 1.463 33.165 31.823 -0.202 0.000 1.001 59 V HN 0.946 nan 8.190 nan 0.000 0.424 60 E N 3.085 123.264 120.200 -0.036 0.000 2.312 60 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 60 E C -1.156 175.426 176.600 -0.030 0.000 0.894 60 E CA -0.799 55.590 56.400 -0.018 0.000 0.773 60 E CB 3.105 32.801 29.700 -0.006 0.000 1.241 60 E HN 0.306 nan 8.360 nan 0.000 0.432 61 V N 1.503 121.407 119.914 -0.017 0.000 2.432 61 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 61 V C 0.195 176.273 176.094 -0.027 0.000 1.043 61 V CA -0.171 62.113 62.300 -0.025 0.000 0.925 61 V CB 1.368 33.186 31.823 -0.008 0.000 0.985 61 V HN 0.576 nan 8.190 nan 0.000 0.466 62 S N 4.305 119.980 115.700 -0.041 0.000 2.532 62 S HA 0.621 5.091 4.470 -0.000 0.000 0.256 62 S C 0.602 175.174 174.600 -0.045 0.000 1.298 62 S CA 0.412 58.590 58.200 -0.037 0.000 1.166 62 S CB 0.063 63.241 63.200 -0.038 0.000 1.022 62 S HN 1.527 nan 8.310 nan 0.000 0.480 63 G N 5.049 113.827 108.800 -0.036 0.000 2.574 63 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.301 63 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.301 63 G C 0.483 175.352 174.900 -0.052 0.000 1.166 63 G CA 0.637 45.714 45.100 -0.039 0.000 0.971 63 G HN 0.635 nan 8.290 nan 0.000 0.542 64 K N 1.399 121.755 120.400 -0.073 0.000 2.358 64 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 64 K C -0.110 176.402 176.600 -0.147 0.000 1.025 64 K CA 0.304 56.533 56.287 -0.097 0.000 1.104 64 K CB 0.391 32.830 32.500 -0.102 0.000 0.855 64 K HN 0.458 nan 8.250 nan 0.000 0.531 65 D N 0.212 120.529 120.400 -0.139 0.000 2.592 65 D HA 0.376 5.016 4.640 -0.000 0.000 0.259 65 D C -0.242 175.981 176.300 -0.128 0.000 1.144 65 D CA -0.537 53.360 54.000 -0.170 0.000 1.080 65 D CB 1.418 42.117 40.800 -0.168 0.000 1.225 65 D HN -0.141 nan 8.370 nan 0.000 0.619 66 L N 0.241 121.382 121.223 -0.137 0.000 2.334 66 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 66 L C -0.432 176.387 176.870 -0.085 0.000 1.013 66 L CA -0.830 53.942 54.840 -0.114 0.000 0.816 66 L CB 2.191 44.159 42.059 -0.152 0.000 1.278 66 L HN 0.347 nan 8.230 nan 0.000 0.431 67 C N 5.115 124.377 119.300 -0.063 0.000 2.294 67 C HA 0.586 5.046 4.460 -0.000 0.000 0.319 67 C C -0.128 174.842 174.990 -0.032 0.000 1.164 67 C CA -0.522 58.474 59.018 -0.037 0.000 1.497 67 C CB -1.138 26.589 27.740 -0.022 0.000 2.061 67 C HN 0.607 nan 8.230 nan 0.000 0.438 68 I N 6.714 127.268 120.570 -0.025 0.000 2.330 68 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 68 I C 0.181 176.346 176.117 0.080 0.000 1.001 68 I CA -0.137 61.161 61.300 -0.003 0.000 1.193 68 I CB 0.875 38.840 38.000 -0.057 0.000 1.345 68 I HN 0.635 nan 8.210 nan 0.000 0.461 69 N N 5.159 123.939 118.700 0.133 0.000 2.721 69 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 69 N C 0.963 176.511 175.510 0.062 0.000 1.072 69 N CA 1.327 54.447 53.050 0.117 0.000 0.710 69 N CB -1.018 37.551 38.487 0.138 0.000 0.993 69 N HN 1.171 nan 8.380 nan 0.000 0.547 70 G N -1.602 107.225 108.800 0.044 0.000 2.184 70 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 70 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 70 G C 0.059 174.971 174.900 0.020 0.000 0.975 70 G CA 0.966 46.082 45.100 0.026 0.000 0.642 70 G HN 0.544 nan 8.290 nan 0.000 0.536 71 K N 0.044 120.458 120.400 0.023 0.000 2.138 71 K HA 0.611 4.931 4.320 -0.000 0.000 0.263 71 K C 0.209 176.810 176.600 0.001 0.000 0.965 71 K CA -0.858 55.439 56.287 0.017 0.000 0.868 71 K CB 2.534 35.051 32.500 0.027 0.000 1.083 71 K HN 0.011 nan 8.250 nan 0.000 0.443 72 V N 3.115 123.027 119.914 -0.002 0.000 2.488 72 V HA 0.144 4.264 4.120 -0.000 0.000 0.277 72 V C -0.281 175.801 176.094 -0.021 0.000 1.046 72 V CA -0.557 61.732 62.300 -0.018 0.000 0.986 72 V CB 1.201 33.016 31.823 -0.015 0.000 0.989 72 V HN 0.422 nan 8.190 nan 0.000 0.475 73 V N 6.057 125.940 119.914 -0.051 0.000 2.380 73 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 73 V C 0.107 176.128 176.094 -0.122 0.000 1.015 73 V CA -1.178 61.087 62.300 -0.059 0.000 0.834 73 V CB 1.556 33.334 31.823 -0.076 0.000 1.009 73 V HN 0.743 nan 8.190 nan 0.000 0.428 74 K N 3.306 123.635 120.400 -0.119 0.000 2.401 74 K HA 0.384 4.704 4.320 -0.000 0.000 0.278 74 K C -0.370 175.931 176.600 -0.499 0.000 1.018 74 K CA -0.052 56.049 56.287 -0.309 0.000 0.981 74 K CB 1.583 33.946 32.500 -0.229 0.000 0.933 74 K HN 0.402 nan 8.250 nan 0.000 0.477 75 V N 4.575 124.068 119.914 -0.702 0.000 2.495 75 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 75 V C -0.630 174.941 176.094 -0.872 0.000 1.031 75 V CA -0.739 61.205 62.300 -0.594 0.000 0.871 75 V CB 0.792 32.409 31.823 -0.343 0.000 0.988 75 V HN 0.489 nan 8.190 nan 0.000 0.432 76 F N 2.141 122.026 119.950 -0.108 0.000 2.588 76 F HA 0.586 5.113 4.527 -0.000 0.000 0.314 76 F C 0.391 176.148 175.800 -0.072 0.000 1.069 76 F CA -0.802 57.127 58.000 -0.117 0.000 0.931 76 F CB 2.252 41.128 39.000 -0.208 0.000 1.260 76 F HN 0.275 nan 8.300 nan 0.000 0.465 77 Q N 1.339 121.219 119.800 0.134 0.000 2.182 77 Q HA 0.497 4.837 4.340 -0.000 0.000 0.270 77 Q C -0.219 175.813 176.000 0.052 0.000 0.861 77 Q CA -0.344 55.502 55.803 0.072 0.000 1.098 77 Q CB 1.078 29.833 28.738 0.028 0.000 1.188 77 Q HN 0.636 nan 8.270 nan 0.000 0.464 78 A N 0.345 123.197 122.820 0.053 0.000 2.445 78 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 78 A C 0.836 178.452 177.584 0.054 0.000 1.075 78 A CA 0.164 52.204 52.037 0.006 0.000 0.777 78 A CB 0.541 19.495 19.000 -0.077 0.000 1.013 78 A HN 0.349 nan 8.150 nan 0.000 0.493 79 K N -0.248 120.178 120.400 0.043 0.000 2.348 79 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 79 K C -0.427 176.255 176.600 0.138 0.000 1.052 79 K CA 0.544 56.891 56.287 0.100 0.000 1.004 79 K CB 0.290 32.821 32.500 0.051 0.000 0.873 79 K HN 0.858 nan 8.250 nan 0.000 0.523 80 D N -0.011 120.411 120.400 0.038 0.000 2.308 80 D HA 0.175 4.815 4.640 -0.000 0.000 0.242 80 D C -2.121 174.089 176.300 -0.149 0.000 1.059 80 D CA -2.485 51.496 54.000 -0.032 0.000 0.830 80 D CB 1.935 42.711 40.800 -0.041 0.000 1.161 80 D HN -0.224 nan 8.370 nan 0.000 0.494 81 P HA -0.128 nan 4.420 nan 0.000 0.218 81 P C 0.734 177.839 177.300 -0.324 0.000 1.146 81 P CA 1.247 64.043 63.100 -0.506 0.000 0.813 81 P CB 0.220 31.256 31.700 -1.106 0.000 0.778 82 A N -0.452 122.223 122.820 -0.242 0.000 2.067 82 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 82 A C 1.899 179.391 177.584 -0.154 0.000 1.156 82 A CA 1.026 52.969 52.037 -0.157 0.000 0.683 82 A CB -0.590 18.339 19.000 -0.118 0.000 0.808 82 A HN 0.058 nan 8.150 nan 0.000 0.455 83 E N -0.107 119.990 120.200 -0.172 0.000 2.481 83 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 83 E C -0.020 176.390 176.600 -0.317 0.000 1.047 83 E CA 0.132 56.419 56.400 -0.189 0.000 0.867 83 E CB -0.059 29.559 29.700 -0.136 0.000 0.858 83 E HN 0.656 nan 8.360 nan 0.000 0.513 84 I N 3.972 124.291 120.570 -0.419 0.000 2.352 84 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 84 I C -1.869 173.729 176.117 -0.866 0.000 1.036 84 I CA -1.771 59.042 61.300 -0.811 0.000 1.336 84 I CB 0.904 38.252 38.000 -1.087 0.000 1.407 84 I HN -0.278 nan 8.210 nan 0.000 0.497 85 P HA 0.037 nan 4.420 nan 0.000 0.220 85 P C 0.353 177.406 177.300 -0.410 0.000 1.806 85 P CA -0.160 62.580 63.100 -0.601 0.000 0.976 85 P CB -0.211 31.150 31.700 -0.565 0.000 1.952 86 W N 1.649 122.861 121.300 -0.147 0.000 2.335 86 W HA -0.113 4.548 4.660 0.000 0.000 0.311 86 W C 2.564 179.073 176.519 -0.016 0.000 1.213 86 W CA 1.092 58.411 57.345 -0.043 0.000 1.274 86 W CB -1.243 28.214 29.460 -0.005 0.000 1.148 86 W HN 0.191 nan 8.180 nan 0.000 0.498 87 G N 0.334 109.258 108.800 0.206 0.000 2.418 87 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 87 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 87 G C 1.618 176.568 174.900 0.084 0.000 1.158 87 G CA 1.395 46.568 45.100 0.122 0.000 0.771 87 G HN 0.323 nan 8.290 nan 0.000 0.545 88 A N 0.435 123.283 122.820 0.046 0.000 2.019 88 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 88 A C 2.551 180.185 177.584 0.084 0.000 1.164 88 A CA 2.058 54.119 52.037 0.040 0.000 0.644 88 A CB -0.269 18.731 19.000 -0.001 0.000 0.805 88 A HN 0.297 nan 8.150 nan 0.000 0.449 89 S N -1.755 114.022 115.700 0.127 0.000 2.528 89 S HA 0.346 4.816 4.470 -0.000 0.000 0.219 89 S C 1.328 176.021 174.600 0.156 0.000 0.985 89 S CA 0.738 59.049 58.200 0.186 0.000 0.914 89 S CB 0.109 63.493 63.200 0.307 0.000 0.776 89 S HN 1.636 nan 8.310 nan 0.000 0.526 90 G N 1.418 110.300 108.800 0.136 0.000 2.149 90 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.235 90 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.235 90 G C -0.020 174.946 174.900 0.109 0.000 1.018 90 G CA -0.109 45.053 45.100 0.103 0.000 0.728 90 G HN 0.793 nan 8.290 nan 0.000 0.508 91 A N -0.331 122.585 122.820 0.160 0.000 2.269 91 A HA 0.724 5.044 4.320 -0.000 0.000 0.302 91 A C 1.079 178.682 177.584 0.032 0.000 1.266 91 A CA 0.438 52.544 52.037 0.115 0.000 0.894 91 A CB 0.509 19.643 19.000 0.223 0.000 1.147 91 A HN 0.493 nan 8.150 nan 0.000 0.537 92 Q N 1.891 121.682 119.800 -0.015 0.000 2.089 92 Q HA 0.159 4.499 4.340 -0.000 0.000 0.195 92 Q C -0.143 175.801 176.000 -0.092 0.000 0.963 92 Q CA 0.971 56.754 55.803 -0.034 0.000 0.834 92 Q CB 0.118 28.841 28.738 -0.025 0.000 0.906 92 Q HN 0.813 nan 8.270 nan 0.000 0.452 93 I N 0.694 121.181 120.570 -0.138 0.000 2.530 93 I HA 0.310 4.480 4.170 -0.000 0.000 0.297 93 I C -0.876 175.039 176.117 -0.336 0.000 1.011 93 I CA -1.021 60.162 61.300 -0.194 0.000 1.107 93 I CB 2.322 40.238 38.000 -0.140 0.000 1.285 93 I HN -0.191 nan 8.210 nan 0.000 0.436 94 V N 4.423 124.077 119.914 -0.434 0.000 2.459 94 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 94 V C -0.367 175.482 176.094 -0.408 0.000 1.029 94 V CA -0.663 61.245 62.300 -0.654 0.000 0.874 94 V CB 1.832 33.006 31.823 -1.081 0.000 0.985 94 V HN 0.901 nan 8.190 nan 0.000 0.438 95 C N 5.252 124.362 119.300 -0.316 0.000 2.227 95 C HA 0.486 4.946 4.460 -0.000 0.000 0.333 95 C C 0.501 175.428 174.990 -0.105 0.000 1.145 95 C CA -0.620 58.309 59.018 -0.148 0.000 1.643 95 C CB -0.573 27.128 27.740 -0.066 0.000 2.185 95 C HN 0.932 nan 8.230 nan 0.000 0.497 96 E N 3.554 123.714 120.200 -0.067 0.000 1.861 96 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 96 E C 0.556 177.240 176.600 0.141 0.000 1.137 96 E CA 0.068 56.504 56.400 0.061 0.000 0.944 96 E CB 0.039 29.810 29.700 0.118 0.000 1.092 96 E HN 0.759 nan 8.360 nan 0.000 0.420 97 S N 1.479 117.273 115.700 0.157 0.000 2.525 97 S HA 0.060 4.530 4.470 -0.000 0.000 0.242 97 S C 1.001 175.688 174.600 0.145 0.000 1.164 97 S CA -0.027 58.258 58.200 0.143 0.000 1.154 97 S CB 0.004 63.278 63.200 0.123 0.000 0.875 97 S HN 0.425 nan 8.310 nan 0.000 0.482 98 T N -2.685 111.974 114.554 0.175 0.000 3.044 98 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 98 T C 1.762 176.464 174.700 0.003 0.000 1.073 98 T CA 0.830 63.000 62.100 0.116 0.000 1.125 98 T CB -0.547 68.413 68.868 0.154 0.000 0.908 98 T HN 1.313 nan 8.240 nan 0.000 0.480 99 G N 0.303 109.108 108.800 0.008 0.000 2.148 99 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 99 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 99 G C 0.685 175.519 174.900 -0.109 0.000 0.981 99 G CA 0.284 45.364 45.100 -0.032 0.000 0.670 99 G HN 0.707 nan 8.290 nan 0.000 0.528 100 V N -0.971 118.790 119.914 -0.254 0.000 3.604 100 V HA 0.395 4.515 4.120 -0.000 0.000 0.277 100 V C 0.424 176.196 176.094 -0.537 0.000 1.399 100 V CA 0.578 62.597 62.300 -0.467 0.000 1.034 100 V CB 0.028 31.417 31.823 -0.723 0.000 0.824 100 V HN 0.256 nan 8.190 nan 0.000 0.439 101 F N 1.099 121.109 119.950 0.100 0.000 2.530 101 F HA 0.318 4.845 4.527 -0.000 0.000 0.318 101 F C 1.172 177.028 175.800 0.093 0.000 1.356 101 F CA -0.707 57.355 58.000 0.103 0.000 1.135 101 F CB 0.217 39.304 39.000 0.145 0.000 1.315 101 F HN -0.023 nan 8.300 nan 0.000 0.549 102 T N -2.179 112.476 114.554 0.168 0.000 3.268 102 T HA 0.336 4.686 4.350 -0.000 0.000 0.244 102 T C 0.267 175.031 174.700 0.107 0.000 0.915 102 T CA -0.212 61.961 62.100 0.121 0.000 0.935 102 T CB -0.658 68.249 68.868 0.065 0.000 1.110 102 T HN 0.346 nan 8.240 nan 0.000 0.573 103 T N -2.870 111.766 114.554 0.137 0.000 2.923 103 T HA 0.434 4.784 4.350 -0.000 0.000 0.311 103 T C 0.591 175.360 174.700 0.116 0.000 1.183 103 T CA -0.853 61.311 62.100 0.107 0.000 1.020 103 T CB 2.282 71.210 68.868 0.100 0.000 1.165 103 T HN 0.105 nan 8.240 nan 0.000 0.482 104 E N 0.806 121.064 120.200 0.097 0.000 2.118 104 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 104 E C 1.631 178.286 176.600 0.092 0.000 0.992 104 E CA 1.671 58.133 56.400 0.103 0.000 0.804 104 E CB 0.019 29.784 29.700 0.108 0.000 0.741 104 E HN 0.851 nan 8.360 nan 0.000 0.458 105 E N 0.582 120.831 120.200 0.083 0.000 2.049 105 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 105 E C 1.976 178.611 176.600 0.059 0.000 1.007 105 E CA 1.635 58.075 56.400 0.067 0.000 0.809 105 E CB 0.086 29.824 29.700 0.065 0.000 0.749 105 E HN 0.153 nan 8.360 nan 0.000 0.450 106 K N -0.039 120.416 120.400 0.092 0.000 1.991 106 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 106 K C 2.292 178.895 176.600 0.004 0.000 1.045 106 K CA 0.916 57.255 56.287 0.087 0.000 0.937 106 K CB -0.240 32.430 32.500 0.283 0.000 0.720 106 K HN 0.157 nan 8.250 nan 0.000 0.438 107 A N 1.831 124.722 122.820 0.119 0.000 1.986 107 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 107 A C 2.165 179.825 177.584 0.127 0.000 1.171 107 A CA 2.348 54.484 52.037 0.164 0.000 0.640 107 A CB -0.824 18.294 19.000 0.197 0.000 0.811 107 A HN 0.446 nan 8.150 nan 0.000 0.451 108 S N -0.019 115.727 115.700 0.077 0.000 2.469 108 S HA -0.048 4.422 4.470 -0.000 0.000 0.238 108 S C 1.664 176.277 174.600 0.021 0.000 0.998 108 S CA 1.190 59.431 58.200 0.068 0.000 0.957 108 S CB -0.761 62.476 63.200 0.063 0.000 0.764 108 S HN 0.493 nan 8.310 nan 0.000 0.514 109 L N 0.859 122.036 121.223 -0.077 0.000 2.261 109 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 109 L C 2.659 179.455 176.870 -0.123 0.000 1.114 109 L CA 1.235 55.986 54.840 -0.149 0.000 0.777 109 L CB -0.854 41.034 42.059 -0.285 0.000 0.910 109 L HN 0.438 nan 8.230 nan 0.000 0.440 110 H N -0.055 119.037 119.070 0.036 0.000 2.491 110 H HA -0.038 4.518 4.556 -0.000 0.000 0.290 110 H C 2.252 177.666 175.328 0.143 0.000 1.050 110 H CA 1.030 57.172 56.048 0.155 0.000 1.309 110 H CB 0.131 29.927 29.762 0.057 0.000 1.392 110 H HN 0.403 nan 8.280 nan 0.000 0.554 111 L N 0.294 121.614 121.223 0.162 0.000 2.217 111 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 111 L C 2.004 178.929 176.870 0.091 0.000 1.107 111 L CA 0.864 55.771 54.840 0.111 0.000 0.783 111 L CB -0.185 41.920 42.059 0.076 0.000 0.919 111 L HN 0.076 nan 8.230 nan 0.000 0.442 112 K N 0.301 120.740 120.400 0.066 0.000 2.504 112 K HA 0.013 4.333 4.320 -0.000 0.000 0.195 112 K C 1.720 178.340 176.600 0.034 0.000 1.036 112 K CA 0.714 57.019 56.287 0.030 0.000 0.984 112 K CB -0.015 32.481 32.500 -0.006 0.000 0.788 112 K HN 0.329 nan 8.250 nan 0.000 0.488 113 G N -0.389 108.471 108.800 0.100 0.000 3.126 113 G HA2 0.223 4.183 3.960 -0.000 0.000 0.224 113 G HA3 0.223 4.183 3.960 -0.000 0.000 0.224 113 G C 0.805 175.783 174.900 0.130 0.000 1.142 113 G CA 0.257 45.406 45.100 0.082 0.000 0.759 113 G HN 0.328 nan 8.290 nan 0.000 0.550 114 G N -1.141 107.742 108.800 0.138 0.000 2.184 114 G HA2 0.157 4.117 3.960 -0.000 0.000 0.206 114 G HA3 0.157 4.117 3.960 -0.000 0.000 0.206 114 G C 0.540 175.519 174.900 0.132 0.000 0.995 114 G CA 0.084 45.255 45.100 0.117 0.000 0.651 114 G HN 1.252 nan 8.290 nan 0.000 0.511 115 A N 0.185 123.107 122.820 0.169 0.000 2.425 115 A HA 0.706 5.026 4.320 -0.000 0.000 0.249 115 A C 1.200 178.800 177.584 0.027 0.000 1.084 115 A CA 0.987 53.054 52.037 0.050 0.000 0.781 115 A CB 0.445 19.384 19.000 -0.101 0.000 1.019 115 A HN 0.337 nan 8.150 nan 0.000 0.490 116 K N 0.466 120.864 120.400 -0.003 0.000 2.202 116 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 116 K C 0.018 176.626 176.600 0.013 0.000 1.051 116 K CA 0.776 57.070 56.287 0.012 0.000 0.977 116 K CB 0.086 32.592 32.500 0.010 0.000 0.792 116 K HN 0.504 nan 8.250 nan 0.000 0.469 117 K N 0.936 121.321 120.400 -0.025 0.000 2.435 117 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 117 K C -1.029 175.525 176.600 -0.076 0.000 0.954 117 K CA -0.744 55.534 56.287 -0.016 0.000 0.820 117 K CB 2.745 35.236 32.500 -0.015 0.000 1.292 117 K HN -0.252 nan 8.250 nan 0.000 0.436 118 V N 2.618 122.508 119.914 -0.040 0.000 2.638 118 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 118 V C -0.415 175.653 176.094 -0.043 0.000 1.052 118 V CA -0.844 61.410 62.300 -0.076 0.000 0.885 118 V CB 2.016 33.833 31.823 -0.010 0.000 0.999 118 V HN 0.595 nan 8.190 nan 0.000 0.424 119 I N 5.194 125.720 120.570 -0.074 0.000 2.382 119 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 119 I C -0.454 175.662 176.117 -0.002 0.000 1.002 119 I CA -0.412 60.864 61.300 -0.039 0.000 1.135 119 I CB 1.747 39.704 38.000 -0.072 0.000 1.288 119 I HN 0.444 nan 8.210 nan 0.000 0.448 120 I N 5.285 125.881 120.570 0.043 0.000 2.396 120 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 120 I C 1.206 177.390 176.117 0.110 0.000 1.056 120 I CA -0.045 61.306 61.300 0.085 0.000 1.365 120 I CB 1.262 39.319 38.000 0.095 0.000 1.407 120 I HN 0.653 nan 8.210 nan 0.000 0.509 121 S N 5.137 120.924 115.700 0.144 0.000 3.033 121 S HA 0.532 5.002 4.470 -0.000 0.000 0.258 121 S C 0.168 174.917 174.600 0.249 0.000 1.207 121 S CA -0.239 58.119 58.200 0.264 0.000 1.248 121 S CB -0.425 62.934 63.200 0.265 0.000 0.932 121 S HN 0.775 nan 8.310 nan 0.000 0.472 122 A N 1.078 124.004 122.820 0.176 0.000 2.544 122 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 122 A C -3.251 174.372 177.584 0.064 0.000 1.055 122 A CA -1.489 50.596 52.037 0.079 0.000 0.651 122 A CB 0.351 19.366 19.000 0.025 0.000 1.296 122 A HN 0.261 nan 8.150 nan 0.000 0.431 123 P HA 0.322 nan 4.420 nan 0.000 0.271 123 P C -2.661 174.646 177.300 0.013 0.000 1.216 123 P CA -0.734 62.374 63.100 0.012 0.000 0.776 123 P CB 0.199 31.898 31.700 -0.001 0.000 0.881 124 P HA 0.195 nan 4.420 nan 0.000 0.274 124 P C 0.342 177.649 177.300 0.012 0.000 1.231 124 P CA -0.230 62.879 63.100 0.015 0.000 0.790 124 P CB 1.297 32.999 31.700 0.004 0.000 0.951 125 K N 0.346 120.761 120.400 0.024 0.000 2.418 125 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 125 K C 1.017 177.628 176.600 0.019 0.000 1.035 125 K CA 0.684 56.982 56.287 0.019 0.000 1.003 125 K CB 0.108 32.624 32.500 0.026 0.000 0.793 125 K HN 0.623 nan 8.250 nan 0.000 0.494 126 D N -0.834 119.580 120.400 0.023 0.000 2.535 126 D HA 0.042 4.682 4.640 -0.000 0.000 0.240 126 D C 0.368 176.674 176.300 0.010 0.000 1.200 126 D CA -0.492 53.522 54.000 0.023 0.000 1.088 126 D CB -0.096 40.727 40.800 0.039 0.000 1.197 126 D HN -0.276 nan 8.370 nan 0.000 0.620 127 N N -0.617 118.093 118.700 0.016 0.000 2.268 127 N HA 0.119 4.859 4.740 -0.000 0.000 0.204 127 N C -0.114 175.378 175.510 -0.029 0.000 1.124 127 N CA -0.080 52.970 53.050 0.001 0.000 0.838 127 N CB 0.649 39.153 38.487 0.028 0.000 0.994 127 N HN 0.163 nan 8.380 nan 0.000 0.489 128 V N 4.178 124.076 119.914 -0.027 0.000 2.644 128 V HA -0.015 4.105 4.120 -0.000 0.000 0.305 128 V C -1.670 174.305 176.094 -0.198 0.000 1.053 128 V CA -0.620 61.635 62.300 -0.075 0.000 1.186 128 V CB 0.155 31.965 31.823 -0.023 0.000 0.895 128 V HN 0.149 nan 8.190 nan 0.000 0.490 129 P HA 0.194 nan 4.420 nan 0.000 0.271 129 P C -0.709 176.240 177.300 -0.586 0.000 1.216 129 P CA -0.183 62.575 63.100 -0.569 0.000 0.771 129 P CB 0.749 31.904 31.700 -0.908 0.000 0.864 130 M N 3.100 122.344 119.600 -0.594 0.000 2.300 130 M HA 0.382 4.861 4.480 -0.000 0.000 0.348 130 M C -0.783 175.111 176.300 -0.677 0.000 1.151 130 M CA -0.500 54.528 55.300 -0.452 0.000 1.046 130 M CB 1.213 33.680 32.600 -0.222 0.000 1.647 130 M HN 0.295 nan 8.290 nan 0.000 0.451 131 Y N 1.092 121.354 120.300 -0.063 0.000 2.425 131 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 131 Y C -0.526 175.332 175.900 -0.071 0.000 0.969 131 Y CA -1.024 57.036 58.100 -0.066 0.000 1.052 131 Y CB 1.737 40.150 38.460 -0.080 0.000 1.215 131 Y HN 0.286 nan 8.280 nan 0.000 0.451 132 V N 4.935 124.895 119.914 0.076 0.000 2.378 132 V HA 0.293 4.413 4.120 -0.000 0.000 0.288 132 V C -0.125 175.960 176.094 -0.015 0.000 1.016 132 V CA -1.069 61.240 62.300 0.015 0.000 0.840 132 V CB 1.263 33.087 31.823 0.001 0.000 0.994 132 V HN 0.697 nan 8.190 nan 0.000 0.431 133 M N 3.473 123.042 119.600 -0.052 0.000 2.260 133 M HA 0.225 4.705 4.480 -0.000 0.000 0.348 133 M C 1.410 177.670 176.300 -0.067 0.000 1.342 133 M CA 1.282 56.524 55.300 -0.096 0.000 1.040 133 M CB -0.464 32.076 32.600 -0.100 0.000 1.810 133 M HN 1.091 nan 8.290 nan 0.000 0.453 134 G N 2.725 111.473 108.800 -0.087 0.000 2.176 134 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.253 134 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.253 134 G C 0.444 175.320 174.900 -0.041 0.000 0.979 134 G CA 0.281 45.349 45.100 -0.054 0.000 0.641 134 G HN 0.553 nan 8.290 nan 0.000 0.530 135 V N 0.146 120.038 119.914 -0.038 0.000 3.054 135 V HA 0.247 4.367 4.120 -0.000 0.000 0.227 135 V C 1.497 177.588 176.094 -0.005 0.000 1.252 135 V CA 1.588 63.876 62.300 -0.021 0.000 1.279 135 V CB 0.439 32.253 31.823 -0.016 0.000 1.118 135 V HN 0.655 nan 8.190 nan 0.000 0.504 136 N N 0.330 119.041 118.700 0.018 0.000 2.142 136 N HA -0.036 4.704 4.740 -0.000 0.000 0.233 136 N C 0.922 176.518 175.510 0.143 0.000 1.335 136 N CA 0.517 53.612 53.050 0.075 0.000 0.837 136 N CB -0.796 37.746 38.487 0.091 0.000 1.238 136 N HN 0.515 nan 8.380 nan 0.000 0.501 137 N N 1.496 120.202 118.700 0.010 0.000 2.149 137 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 137 N C 1.192 176.577 175.510 -0.209 0.000 1.019 137 N CA 2.210 55.167 53.050 -0.154 0.000 0.857 137 N CB -1.068 37.158 38.487 -0.435 0.000 0.997 137 N HN 0.330 nan 8.380 nan 0.000 0.426 138 T N -1.935 112.532 114.554 -0.146 0.000 3.025 138 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 138 T C 1.363 176.137 174.700 0.123 0.000 1.126 138 T CA 0.846 62.969 62.100 0.037 0.000 1.105 138 T CB -0.269 68.620 68.868 0.035 0.000 0.884 138 T HN 0.350 nan 8.240 nan 0.000 0.522 139 E N -0.043 120.239 120.200 0.136 0.000 2.482 139 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 139 E C 0.016 176.759 176.600 0.240 0.000 1.047 139 E CA -0.296 56.223 56.400 0.197 0.000 0.869 139 E CB -0.075 29.776 29.700 0.252 0.000 0.836 139 E HN 0.725 nan 8.360 nan 0.000 0.520 140 Y N 2.135 122.402 120.300 -0.055 0.000 2.610 140 Y HA -0.023 4.526 4.550 -0.000 0.000 0.332 140 Y C -0.232 175.701 175.900 0.056 0.000 1.201 140 Y CA -0.326 57.654 58.100 -0.202 0.000 1.465 140 Y CB 0.524 38.634 38.460 -0.585 0.000 1.283 140 Y HN -0.203 nan 8.280 nan 0.000 0.563 141 D N 8.870 128.961 120.400 -0.515 0.000 2.505 141 D HA 0.209 4.849 4.640 -0.000 0.000 0.250 141 D C -2.134 173.726 176.300 -0.733 0.000 1.164 141 D CA -2.003 51.677 54.000 -0.533 0.000 0.870 141 D CB 2.199 42.900 40.800 -0.166 0.000 1.160 141 D HN 0.396 nan 8.370 nan 0.000 0.549 142 P HA -0.138 nan 4.420 nan 0.000 0.221 142 P C 0.983 178.187 177.300 -0.160 0.000 1.145 142 P CA 0.767 63.642 63.100 -0.374 0.000 0.795 142 P CB 0.215 31.790 31.700 -0.208 0.000 0.775 143 S N -1.824 113.761 115.700 -0.192 0.000 2.593 143 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 143 S C 1.495 175.979 174.600 -0.194 0.000 0.966 143 S CA -0.043 58.071 58.200 -0.144 0.000 0.914 143 S CB -0.346 62.779 63.200 -0.124 0.000 0.776 143 S HN 0.196 nan 8.310 nan 0.000 0.523 144 K N -0.469 119.755 120.400 -0.294 0.000 2.474 144 K HA 0.350 4.670 4.320 -0.000 0.000 0.204 144 K C -1.023 175.114 176.600 -0.772 0.000 1.220 144 K CA 0.208 56.148 56.287 -0.578 0.000 0.966 144 K CB 0.661 32.674 32.500 -0.811 0.000 1.049 144 K HN 0.327 nan 8.250 nan 0.000 0.554 145 F N 0.287 120.286 119.950 0.082 0.000 2.569 145 F HA 0.371 4.898 4.527 -0.000 0.000 0.312 145 F C 0.612 176.530 175.800 0.196 0.000 1.109 145 F CA -1.079 57.022 58.000 0.167 0.000 0.919 145 F CB 1.434 40.603 39.000 0.282 0.000 1.211 145 F HN -0.222 nan 8.300 nan 0.000 0.446 146 N N 0.551 119.450 118.700 0.332 0.000 2.273 146 N HA 0.168 4.908 4.740 -0.000 0.000 0.192 146 N C -0.744 174.881 175.510 0.192 0.000 1.132 146 N CA 0.535 53.717 53.050 0.219 0.000 0.887 146 N CB 1.565 40.134 38.487 0.137 0.000 1.048 146 N HN 0.199 nan 8.380 nan 0.000 0.490 147 V N 3.415 123.466 119.914 0.228 0.000 2.407 147 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 147 V C 0.054 176.234 176.094 0.142 0.000 1.018 147 V CA -0.833 61.560 62.300 0.156 0.000 0.842 147 V CB 1.708 33.615 31.823 0.140 0.000 0.996 147 V HN 0.042 nan 8.190 nan 0.000 0.426 148 I N 1.428 122.055 120.570 0.095 0.000 3.206 148 I HA 0.928 5.098 4.170 -0.000 0.000 0.313 148 I C -0.390 175.751 176.117 0.039 0.000 1.103 148 I CA -0.714 60.632 61.300 0.076 0.000 0.985 148 I CB 2.493 40.609 38.000 0.194 0.000 1.240 148 I HN 0.511 nan 8.210 nan 0.000 0.464 149 S N 0.997 116.703 115.700 0.010 0.000 2.526 149 S HA 0.387 4.857 4.470 -0.000 0.000 0.293 149 S C -0.226 174.389 174.600 0.026 0.000 1.092 149 S CA -0.611 57.597 58.200 0.013 0.000 0.980 149 S CB 1.431 64.621 63.200 -0.016 0.000 1.048 149 S HN 0.763 nan 8.310 nan 0.000 0.483 150 N N 2.898 121.630 118.700 0.054 0.000 2.314 150 N HA 0.424 5.164 4.740 -0.000 0.000 0.200 150 N C 0.653 176.246 175.510 0.139 0.000 1.135 150 N CA 0.835 53.904 53.050 0.032 0.000 0.835 150 N CB -0.179 38.239 38.487 -0.115 0.000 0.989 150 N HN 1.026 nan 8.380 nan 0.000 0.478 151 A N -0.753 122.142 122.820 0.125 0.000 5.953 151 A HA -0.182 4.138 4.320 -0.000 0.000 0.267 151 A C 0.280 177.988 177.584 0.206 0.000 2.116 151 A CA 0.707 52.815 52.037 0.120 0.000 0.711 151 A CB -2.087 16.958 19.000 0.075 0.000 1.100 151 A HN 0.798 nan 8.150 nan 0.000 0.364 152 S N -1.647 114.121 115.700 0.114 0.000 2.689 152 S HA 0.544 5.014 4.470 -0.000 0.000 0.306 152 S C 1.352 175.933 174.600 -0.032 0.000 1.104 152 S CA 0.262 58.426 58.200 -0.060 0.000 0.973 152 S CB 1.028 64.193 63.200 -0.060 0.000 1.121 152 S HN 2.419 nan 8.310 nan 0.000 0.523 153 C N -0.005 119.145 119.300 -0.250 0.000 2.429 153 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 153 C C 2.491 177.497 174.990 0.026 0.000 1.262 153 C CA 1.321 60.357 59.018 0.030 0.000 1.733 153 C CB -2.284 25.494 27.740 0.063 0.000 2.010 153 C HN 0.899 nan 8.230 nan 0.000 0.483 154 T N 1.269 115.841 114.554 0.031 0.000 2.746 154 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 154 T C 1.849 176.436 174.700 -0.188 0.000 1.039 154 T CA 2.352 64.382 62.100 -0.116 0.000 1.142 154 T CB -0.695 68.255 68.868 0.136 0.000 0.866 154 T HN 0.701 nan 8.240 nan 0.000 0.444 155 T N 2.304 116.817 114.554 -0.068 0.000 2.821 155 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 155 T C 1.949 176.616 174.700 -0.055 0.000 1.046 155 T CA 0.734 62.803 62.100 -0.051 0.000 1.139 155 T CB -0.285 68.579 68.868 -0.008 0.000 0.871 155 T HN 0.383 nan 8.240 nan 0.000 0.454 156 N N 0.344 119.034 118.700 -0.016 0.000 2.381 156 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 156 N C 2.036 177.504 175.510 -0.070 0.000 1.025 156 N CA 0.618 53.672 53.050 0.006 0.000 0.888 156 N CB -0.173 38.386 38.487 0.120 0.000 0.965 156 N HN 0.400 nan 8.380 nan 0.000 0.438 157 C N 0.041 119.202 119.300 -0.232 0.000 2.538 157 C HA 0.131 4.591 4.460 -0.000 0.000 0.281 157 C C 2.589 177.464 174.990 -0.191 0.000 1.320 157 C CA -0.017 58.818 59.018 -0.305 0.000 1.714 157 C CB -0.988 26.230 27.740 -0.869 0.000 2.095 157 C HN 0.314 nan 8.230 nan 0.000 0.497 158 L N 2.199 123.305 121.223 -0.194 0.000 2.072 158 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 158 L C 2.665 179.490 176.870 -0.074 0.000 1.079 158 L CA 2.446 57.217 54.840 -0.116 0.000 0.752 158 L CB -1.077 40.918 42.059 -0.106 0.000 0.906 158 L HN 0.368 nan 8.230 nan 0.000 0.436 159 A N 0.270 123.051 122.820 -0.065 0.000 1.873 159 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 159 A C 0.118 177.677 177.584 -0.042 0.000 1.193 159 A CA 2.199 54.209 52.037 -0.045 0.000 0.629 159 A CB -2.127 16.852 19.000 -0.035 0.000 0.826 159 A HN 0.439 nan 8.150 nan 0.000 0.447 160 P HA -0.142 nan 4.420 nan 0.000 0.215 160 P C 1.723 178.991 177.300 -0.054 0.000 1.157 160 P CA 1.014 64.092 63.100 -0.036 0.000 0.868 160 P CB -0.093 31.596 31.700 -0.019 0.000 0.788 161 L N -0.249 120.939 121.223 -0.059 0.000 2.017 161 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 161 L C 2.239 179.068 176.870 -0.069 0.000 1.073 161 L CA 2.153 56.944 54.840 -0.082 0.000 0.745 161 L CB -1.565 40.457 42.059 -0.063 0.000 0.894 161 L HN -0.121 nan 8.230 nan 0.000 0.432 162 A N -0.575 122.216 122.820 -0.049 0.000 1.940 162 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 162 A C 2.460 180.023 177.584 -0.034 0.000 1.176 162 A CA 2.074 54.091 52.037 -0.033 0.000 0.631 162 A CB -0.652 18.330 19.000 -0.030 0.000 0.814 162 A HN 0.547 nan 8.150 nan 0.000 0.446 163 K N -0.246 120.128 120.400 -0.043 0.000 2.057 163 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 163 K C 1.827 178.387 176.600 -0.066 0.000 1.050 163 K CA 1.488 57.746 56.287 -0.047 0.000 0.935 163 K CB -0.309 32.164 32.500 -0.044 0.000 0.715 163 K HN 0.494 nan 8.250 nan 0.000 0.439 164 I N 1.326 121.848 120.570 -0.081 0.000 2.179 164 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 164 I C 2.138 178.187 176.117 -0.115 0.000 1.088 164 I CA 0.819 62.051 61.300 -0.113 0.000 1.357 164 I CB -0.292 37.627 38.000 -0.135 0.000 1.051 164 I HN 0.199 nan 8.210 nan 0.000 0.409 165 I N 0.834 121.375 120.570 -0.048 0.000 2.202 165 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 165 I C 2.312 178.460 176.117 0.053 0.000 1.091 165 I CA 1.685 63.029 61.300 0.073 0.000 1.368 165 I CB -1.766 36.289 38.000 0.092 0.000 1.058 165 I HN 0.335 nan 8.210 nan 0.000 0.410 166 N N 1.211 119.913 118.700 0.005 0.000 2.188 166 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 166 N C 1.414 176.895 175.510 -0.048 0.000 1.018 166 N CA 1.483 54.533 53.050 -0.000 0.000 0.858 166 N CB 0.006 38.488 38.487 -0.007 0.000 0.989 166 N HN 0.192 nan 8.380 nan 0.000 0.426 167 D N -0.028 120.317 120.400 -0.091 0.000 2.097 167 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 167 D C 1.754 177.928 176.300 -0.210 0.000 0.984 167 D CA 0.932 54.858 54.000 -0.124 0.000 0.826 167 D CB -0.039 40.688 40.800 -0.122 0.000 0.973 167 D HN 0.183 nan 8.370 nan 0.000 0.460 168 K N -0.408 119.773 120.400 -0.366 0.000 2.031 168 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 168 K C 1.690 177.790 176.600 -0.835 0.000 1.049 168 K CA 0.828 56.673 56.287 -0.736 0.000 0.939 168 K CB -0.141 31.622 32.500 -1.228 0.000 0.717 168 K HN 0.255 nan 8.250 nan 0.000 0.438 169 F N -0.949 118.985 119.950 -0.027 0.000 2.789 169 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 169 F C 0.642 176.437 175.800 -0.009 0.000 1.079 169 F CA -0.027 57.965 58.000 -0.015 0.000 1.205 169 F CB 0.299 39.293 39.000 -0.011 0.000 1.046 169 F HN 0.041 nan 8.300 nan 0.000 0.586 170 G N 2.387 111.256 108.800 0.115 0.000 3.399 170 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.685 170 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.685 170 G C -0.688 174.267 174.900 0.091 0.000 0.952 170 G CA -0.870 44.274 45.100 0.074 0.000 0.793 170 G HN 0.209 nan 8.290 nan 0.000 0.492 171 I N 3.175 123.782 120.570 0.063 0.000 2.312 171 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 171 I C 1.750 177.894 176.117 0.046 0.000 1.031 171 I CA -0.824 60.512 61.300 0.059 0.000 1.293 171 I CB 1.258 39.283 38.000 0.043 0.000 1.403 171 I HN 0.334 nan 8.210 nan 0.000 0.484 172 V N 5.613 125.558 119.914 0.052 0.000 2.302 172 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 172 V C 0.613 176.728 176.094 0.035 0.000 1.036 172 V CA 1.320 63.644 62.300 0.038 0.000 1.020 172 V CB -0.587 31.259 31.823 0.037 0.000 0.657 172 V HN 0.919 nan 8.190 nan 0.000 0.453 173 E N -1.151 119.079 120.200 0.050 0.000 2.375 173 E HA 0.621 4.971 4.350 -0.000 0.000 0.280 173 E C -0.621 176.020 176.600 0.069 0.000 0.972 173 E CA -0.540 55.889 56.400 0.048 0.000 0.782 173 E CB 1.953 31.677 29.700 0.039 0.000 1.229 173 E HN 0.181 nan 8.360 nan 0.000 0.439 174 G N 1.269 110.099 108.800 0.050 0.000 2.690 174 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 174 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 174 G C -1.541 173.377 174.900 0.029 0.000 1.399 174 G CA -0.902 44.226 45.100 0.046 0.000 0.890 174 G HN 0.369 nan 8.290 nan 0.000 0.485 175 L N 1.484 122.719 121.223 0.020 0.000 2.438 175 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 175 L C -0.246 176.612 176.870 -0.021 0.000 0.972 175 L CA -0.646 54.197 54.840 0.005 0.000 0.831 175 L CB 2.371 44.442 42.059 0.020 0.000 1.273 175 L HN 0.527 nan 8.230 nan 0.000 0.405 176 M N 2.248 121.830 119.600 -0.030 0.000 2.528 176 M HA 0.612 5.092 4.480 -0.000 0.000 0.321 176 M C -1.340 174.926 176.300 -0.058 0.000 1.153 176 M CA -0.056 55.216 55.300 -0.048 0.000 0.951 176 M CB 2.320 34.891 32.600 -0.050 0.000 1.705 176 M HN 0.518 nan 8.290 nan 0.000 0.451 177 T N 2.035 116.545 114.554 -0.074 0.000 2.881 177 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 177 T C -1.097 173.536 174.700 -0.111 0.000 1.000 177 T CA -0.377 61.670 62.100 -0.088 0.000 0.978 177 T CB 1.673 70.494 68.868 -0.079 0.000 0.997 177 T HN 0.720 nan 8.240 nan 0.000 0.443 178 T N 2.680 117.138 114.554 -0.160 0.000 2.792 178 T HA 0.545 4.894 4.350 -0.000 0.000 0.280 178 T C -0.586 173.957 174.700 -0.262 0.000 0.990 178 T CA -0.461 61.522 62.100 -0.195 0.000 0.960 178 T CB 0.551 69.269 68.868 -0.250 0.000 0.939 178 T HN 0.325 nan 8.240 nan 0.000 0.439 179 V N 7.182 127.006 119.914 -0.149 0.000 2.368 179 V HA 0.331 4.451 4.120 -0.000 0.000 0.266 179 V C 0.231 176.320 176.094 -0.009 0.000 1.045 179 V CA -0.520 61.726 62.300 -0.090 0.000 0.899 179 V CB 0.003 31.788 31.823 -0.064 0.000 1.006 179 V HN 0.908 nan 8.190 nan 0.000 0.470 180 H N 2.340 121.405 119.070 -0.009 0.000 2.467 180 H HA 0.475 5.031 4.556 -0.000 0.000 0.331 180 H C 0.564 175.877 175.328 -0.024 0.000 1.120 180 H CA -0.522 55.511 56.048 -0.025 0.000 1.270 180 H CB 1.623 31.384 29.762 -0.002 0.000 1.466 180 H HN 0.753 nan 8.280 nan 0.000 0.504 181 S N 2.803 118.549 115.700 0.077 0.000 2.655 181 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 181 S C 0.152 174.754 174.600 0.004 0.000 1.240 181 S CA -1.031 57.185 58.200 0.026 0.000 0.986 181 S CB 0.632 63.830 63.200 -0.005 0.000 0.985 181 S HN 0.423 nan 8.310 nan 0.000 0.562 182 L N 1.772 122.994 121.223 -0.002 0.000 2.514 182 L HA 0.261 4.601 4.340 -0.000 0.000 0.280 182 L C 1.026 177.876 176.870 -0.033 0.000 1.223 182 L CA -0.022 54.812 54.840 -0.010 0.000 0.864 182 L CB -0.140 41.915 42.059 -0.006 0.000 1.118 182 L HN 1.006 nan 8.230 nan 0.000 0.494 183 T N -1.354 113.181 114.554 -0.033 0.000 2.888 183 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 183 T C 0.544 175.226 174.700 -0.030 0.000 1.063 183 T CA -0.296 61.776 62.100 -0.047 0.000 1.010 183 T CB 1.749 70.575 68.868 -0.071 0.000 1.214 183 T HN 0.518 nan 8.240 nan 0.000 0.533 184 A N 0.365 123.164 122.820 -0.035 0.000 2.239 184 A HA 0.104 4.424 4.320 -0.000 0.000 0.209 184 A C 1.712 179.281 177.584 -0.025 0.000 1.171 184 A CA 0.367 52.388 52.037 -0.027 0.000 0.768 184 A CB -0.901 18.080 19.000 -0.032 0.000 0.790 184 A HN 0.736 nan 8.150 nan 0.000 0.478 185 N N -0.363 118.324 118.700 -0.022 0.000 2.454 185 N HA 0.014 4.754 4.740 -0.000 0.000 0.177 185 N C 0.539 176.048 175.510 -0.002 0.000 1.049 185 N CA 0.197 53.239 53.050 -0.014 0.000 0.887 185 N CB -0.042 38.438 38.487 -0.013 0.000 1.095 185 N HN 0.623 nan 8.380 nan 0.000 0.446 186 Q N 0.606 120.407 119.800 0.001 0.000 2.584 186 Q HA 0.248 4.588 4.340 -0.000 0.000 0.235 186 Q C -0.176 175.828 176.000 0.007 0.000 1.079 186 Q CA 0.320 56.129 55.803 0.010 0.000 0.977 186 Q CB 1.045 29.791 28.738 0.012 0.000 1.293 186 Q HN 0.141 nan 8.270 nan 0.000 0.553 187 L N 0.006 121.235 121.223 0.010 0.000 2.330 187 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 187 L C 1.428 178.301 176.870 0.006 0.000 1.013 187 L CA -0.448 54.396 54.840 0.006 0.000 0.816 187 L CB 1.682 43.744 42.059 0.004 0.000 1.287 187 L HN 0.856 nan 8.230 nan 0.000 0.435 188 T N -1.660 112.896 114.554 0.004 0.000 2.951 188 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 188 T C 0.428 175.130 174.700 0.002 0.000 1.073 188 T CA 0.675 62.778 62.100 0.004 0.000 1.134 188 T CB -0.153 68.718 68.868 0.005 0.000 0.884 188 T HN 0.410 nan 8.240 nan 0.000 0.479 189 V N -2.116 117.798 119.914 -0.000 0.000 3.130 189 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 189 V C -1.684 174.406 176.094 -0.007 0.000 1.158 189 V CA -1.572 60.726 62.300 -0.004 0.000 1.029 189 V CB 1.740 33.559 31.823 -0.006 0.000 1.057 189 V HN -0.091 nan 8.190 nan 0.000 0.436 190 D N 2.165 122.558 120.400 -0.011 0.000 2.402 190 D HA 0.539 5.179 4.640 -0.000 0.000 0.268 190 D C 0.413 176.695 176.300 -0.030 0.000 1.294 190 D CA 1.722 55.711 54.000 -0.020 0.000 0.945 190 D CB 0.636 41.421 40.800 -0.024 0.000 1.112 190 D HN 1.174 nan 8.370 nan 0.000 0.517 191 G N 1.989 110.771 108.800 -0.031 0.000 2.687 191 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 191 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 191 G C -2.939 171.934 174.900 -0.045 0.000 1.420 191 G CA -1.152 43.925 45.100 -0.038 0.000 0.796 191 G HN 0.173 nan 8.290 nan 0.000 0.485 192 P HA 0.210 nan 4.420 nan 0.000 0.267 192 P C 0.068 177.365 177.300 -0.005 0.000 1.205 192 P CA 0.191 63.265 63.100 -0.044 0.000 0.765 192 P CB 1.131 32.809 31.700 -0.038 0.000 0.828 193 S N 2.263 117.978 115.700 0.024 0.000 2.603 193 S HA 0.124 4.594 4.470 -0.000 0.000 0.268 193 S C 0.468 175.099 174.600 0.051 0.000 1.317 193 S CA -0.617 57.617 58.200 0.057 0.000 1.012 193 S CB 0.430 63.703 63.200 0.121 0.000 0.926 193 S HN 0.397 nan 8.310 nan 0.000 0.539 194 K N 1.038 121.461 120.400 0.038 0.000 2.237 194 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 194 K C 0.960 177.583 176.600 0.038 0.000 1.080 194 K CA 0.514 56.816 56.287 0.026 0.000 0.965 194 K CB -0.848 31.656 32.500 0.006 0.000 1.098 194 K HN 0.909 nan 8.250 nan 0.000 0.434 195 G N 2.556 111.385 108.800 0.047 0.000 2.231 195 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 195 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 195 G C 0.603 175.558 174.900 0.092 0.000 0.996 195 G CA -0.112 45.020 45.100 0.055 0.000 0.645 195 G HN 1.134 nan 8.290 nan 0.000 0.498 196 G N 0.025 108.902 108.800 0.128 0.000 2.283 196 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 196 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 196 G C 0.912 175.995 174.900 0.305 0.000 1.029 196 G CA 1.885 47.127 45.100 0.236 0.000 0.840 196 G HN 0.918 nan 8.290 nan 0.000 0.505 197 K N -0.948 119.557 120.400 0.175 0.000 2.225 197 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 197 K C 0.598 177.188 176.600 -0.016 0.000 1.047 197 K CA 0.223 56.535 56.287 0.041 0.000 0.970 197 K CB 0.326 32.834 32.500 0.013 0.000 0.939 197 K HN 0.193 nan 8.250 nan 0.000 0.472 198 D N 0.325 120.771 120.400 0.077 0.000 2.494 198 D HA -0.006 4.634 4.640 -0.000 0.000 0.217 198 D C 0.219 176.658 176.300 0.231 0.000 1.153 198 D CA -0.308 53.737 54.000 0.074 0.000 0.954 198 D CB 0.238 41.072 40.800 0.057 0.000 1.034 198 D HN 0.098 nan 8.370 nan 0.000 0.518 199 W N 3.063 124.365 121.300 0.002 0.000 2.358 199 W HA -0.084 4.576 4.660 -0.000 0.000 0.303 199 W C 2.065 178.585 176.519 0.002 0.000 1.208 199 W CA 0.286 57.632 57.345 0.002 0.000 1.274 199 W CB -0.609 28.852 29.460 0.002 0.000 1.138 199 W HN 0.447 nan 8.180 nan 0.000 0.515 200 R N 0.144 120.785 120.500 0.235 0.000 2.091 200 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 200 R C 2.248 178.606 176.300 0.097 0.000 1.136 200 R CA 1.700 57.880 56.100 0.134 0.000 0.959 200 R CB -1.136 29.218 30.300 0.090 0.000 0.856 200 R HN 0.090 nan 8.270 nan 0.000 0.437 201 A N 0.830 123.707 122.820 0.095 0.000 2.125 201 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 201 A C 2.146 179.766 177.584 0.059 0.000 1.156 201 A CA 1.486 53.564 52.037 0.068 0.000 0.671 201 A CB -0.560 18.477 19.000 0.062 0.000 0.794 201 A HN 0.470 nan 8.150 nan 0.000 0.459 202 G N -1.091 107.753 108.800 0.072 0.000 2.880 202 G HA2 0.095 4.055 3.960 -0.000 0.000 0.209 202 G HA3 0.095 4.055 3.960 -0.000 0.000 0.209 202 G C 0.766 175.680 174.900 0.022 0.000 1.157 202 G CA -0.430 44.694 45.100 0.041 0.000 0.779 202 G HN 0.269 nan 8.290 nan 0.000 0.539 203 R N -0.027 120.492 120.500 0.033 0.000 2.582 203 R HA 0.139 4.479 4.340 -0.000 0.000 0.271 203 R C 0.182 176.492 176.300 0.016 0.000 1.078 203 R CA -0.888 55.224 56.100 0.020 0.000 1.127 203 R CB 0.379 30.697 30.300 0.030 0.000 1.038 203 R HN 0.064 nan 8.270 nan 0.000 0.500 204 C N 2.458 121.764 119.300 0.009 0.000 2.255 204 C HA -0.008 4.452 4.460 -0.000 0.000 0.401 204 C C 1.833 176.831 174.990 0.012 0.000 1.529 204 C CA 0.292 59.315 59.018 0.008 0.000 1.418 204 C CB -1.417 26.326 27.740 0.005 0.000 2.522 204 C HN 0.786 nan 8.230 nan 0.000 0.616 205 A N 4.840 127.667 122.820 0.013 0.000 2.119 205 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 205 A C 2.168 179.760 177.584 0.014 0.000 1.152 205 A CA 1.334 53.380 52.037 0.016 0.000 0.708 205 A CB -0.581 18.428 19.000 0.015 0.000 0.805 205 A HN 1.213 nan 8.150 nan 0.000 0.460 206 G N 0.787 109.593 108.800 0.010 0.000 2.448 206 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 206 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 206 G C 0.864 175.770 174.900 0.009 0.000 1.135 206 G CA 1.009 46.114 45.100 0.009 0.000 0.784 206 G HN 0.705 nan 8.290 nan 0.000 0.543 207 N N -0.588 118.118 118.700 0.010 0.000 2.377 207 N HA 0.116 4.856 4.740 -0.000 0.000 0.259 207 N C -0.729 174.788 175.510 0.011 0.000 1.332 207 N CA -0.476 52.580 53.050 0.010 0.000 0.877 207 N CB 0.036 38.527 38.487 0.007 0.000 1.299 207 N HN -0.002 nan 8.380 nan 0.000 0.501 208 N N 0.542 119.250 118.700 0.014 0.000 2.229 208 N HA 0.454 5.194 4.740 -0.000 0.000 0.298 208 N C -1.035 174.486 175.510 0.019 0.000 1.114 208 N CA -0.413 52.647 53.050 0.016 0.000 0.776 208 N CB 2.483 40.981 38.487 0.019 0.000 1.501 208 N HN 0.046 nan 8.380 nan 0.000 0.474 209 I N 2.281 122.861 120.570 0.018 0.000 2.321 209 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 209 I C -0.220 175.908 176.117 0.019 0.000 0.998 209 I CA -0.394 60.916 61.300 0.017 0.000 1.227 209 I CB 0.920 38.927 38.000 0.012 0.000 1.368 209 I HN 0.260 nan 8.210 nan 0.000 0.466 210 I N 8.416 128.999 120.570 0.023 0.000 2.439 210 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 210 I C -2.446 173.685 176.117 0.023 0.000 1.023 210 I CA -2.030 59.286 61.300 0.027 0.000 1.100 210 I CB 1.770 39.792 38.000 0.036 0.000 1.238 210 I HN 0.218 nan 8.210 nan 0.000 0.445 211 P HA 0.267 nan 4.420 nan 0.000 0.269 211 P C -0.713 176.596 177.300 0.015 0.000 1.209 211 P CA -0.017 63.088 63.100 0.008 0.000 0.776 211 P CB 0.952 32.655 31.700 0.005 0.000 0.876 212 A N 1.659 124.484 122.820 0.007 0.000 2.593 212 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 212 A C -0.774 176.813 177.584 0.004 0.000 1.126 212 A CA -0.417 51.630 52.037 0.017 0.000 0.695 212 A CB 1.001 20.028 19.000 0.045 0.000 1.290 212 A HN 0.345 nan 8.150 nan 0.000 0.414 213 S N -0.151 115.555 115.700 0.010 0.000 2.608 213 S HA 0.852 5.322 4.470 -0.000 0.000 0.291 213 S C -0.449 174.161 174.600 0.016 0.000 1.146 213 S CA -0.303 57.898 58.200 0.001 0.000 1.043 213 S CB 1.476 64.673 63.200 -0.006 0.000 1.037 213 S HN 0.806 nan 8.310 nan 0.000 0.520 214 T N 0.605 115.163 114.554 0.007 0.000 2.956 214 T HA 0.502 4.852 4.350 -0.000 0.000 0.312 214 T C 0.695 175.398 174.700 0.005 0.000 1.151 214 T CA -0.756 61.356 62.100 0.021 0.000 1.024 214 T CB 1.718 70.596 68.868 0.017 0.000 1.140 214 T HN 0.666 nan 8.240 nan 0.000 0.473 215 G N 0.121 108.925 108.800 0.007 0.000 3.126 215 G HA2 0.395 4.355 3.960 -0.000 0.000 0.224 215 G HA3 0.395 4.355 3.960 -0.000 0.000 0.224 215 G C 1.418 176.313 174.900 -0.007 0.000 1.142 215 G CA 0.420 45.518 45.100 -0.004 0.000 0.759 215 G HN 0.849 nan 8.290 nan 0.000 0.550 216 A N 1.621 124.439 122.820 -0.003 0.000 1.873 216 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 216 A C 2.806 180.376 177.584 -0.023 0.000 1.193 216 A CA 2.460 54.490 52.037 -0.012 0.000 0.629 216 A CB -0.891 18.105 19.000 -0.008 0.000 0.826 216 A HN 0.826 nan 8.150 nan 0.000 0.447 217 A N -0.401 122.404 122.820 -0.024 0.000 1.892 217 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 217 A C 2.149 179.720 177.584 -0.022 0.000 1.188 217 A CA 2.084 54.106 52.037 -0.025 0.000 0.631 217 A CB -0.505 18.481 19.000 -0.023 0.000 0.822 217 A HN 0.584 nan 8.150 nan 0.000 0.447 218 K N -0.677 119.711 120.400 -0.019 0.000 2.103 218 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 218 K C 2.318 178.904 176.600 -0.023 0.000 1.052 218 K CA 0.915 57.191 56.287 -0.018 0.000 0.945 218 K CB -0.322 32.169 32.500 -0.016 0.000 0.722 218 K HN 0.441 nan 8.250 nan 0.000 0.443 219 A N 1.289 124.094 122.820 -0.025 0.000 1.978 219 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 219 A C 2.307 179.869 177.584 -0.036 0.000 1.170 219 A CA 1.379 53.397 52.037 -0.032 0.000 0.636 219 A CB -0.654 18.330 19.000 -0.028 0.000 0.810 219 A HN 0.076 nan 8.150 nan 0.000 0.448 220 V N -0.275 119.620 119.914 -0.031 0.000 2.594 220 V HA -0.158 3.962 4.120 -0.000 0.000 0.253 220 V C 2.614 178.691 176.094 -0.029 0.000 1.069 220 V CA 1.718 63.999 62.300 -0.032 0.000 1.082 220 V CB -1.106 30.698 31.823 -0.032 0.000 0.680 220 V HN 0.634 nan 8.190 nan 0.000 0.469 221 G N -0.709 108.075 108.800 -0.025 0.000 2.534 221 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 221 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 221 G C 1.626 176.510 174.900 -0.025 0.000 1.128 221 G CA 0.298 45.386 45.100 -0.021 0.000 0.784 221 G HN 0.480 nan 8.290 nan 0.000 0.542 222 K N -0.339 120.040 120.400 -0.035 0.000 2.244 222 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 222 K C 2.369 178.936 176.600 -0.055 0.000 1.052 222 K CA 0.158 56.418 56.287 -0.046 0.000 0.980 222 K CB 0.226 32.690 32.500 -0.059 0.000 0.838 222 K HN 0.144 nan 8.250 nan 0.000 0.481 223 V N 1.706 121.587 119.914 -0.056 0.000 2.548 223 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 223 V C 1.099 177.176 176.094 -0.029 0.000 1.055 223 V CA 1.182 63.449 62.300 -0.054 0.000 1.065 223 V CB -0.154 31.640 31.823 -0.048 0.000 0.681 223 V HN 0.209 nan 8.190 nan 0.000 0.462 224 I N 0.252 120.807 120.570 -0.025 0.000 2.595 224 I HA 0.232 4.402 4.170 -0.000 0.000 0.275 224 I C -1.888 174.220 176.117 -0.014 0.000 1.092 224 I CA -1.582 59.708 61.300 -0.016 0.000 1.145 224 I CB 1.802 39.791 38.000 -0.018 0.000 1.276 224 I HN 0.076 nan 8.210 nan 0.000 0.497 225 P HA -0.268 nan 4.420 nan 0.000 0.217 225 P C 1.619 178.916 177.300 -0.005 0.000 1.151 225 P CA 1.410 64.506 63.100 -0.007 0.000 0.849 225 P CB 0.332 32.031 31.700 -0.001 0.000 0.787 226 A N -1.262 121.555 122.820 -0.005 0.000 2.125 226 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 226 A C 1.905 179.487 177.584 -0.004 0.000 1.156 226 A CA 1.227 53.261 52.037 -0.004 0.000 0.671 226 A CB -1.308 17.689 19.000 -0.006 0.000 0.794 226 A HN 0.200 nan 8.150 nan 0.000 0.459 227 L N -0.650 120.570 121.223 -0.006 0.000 2.667 227 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 227 L C 0.490 177.357 176.870 -0.006 0.000 1.138 227 L CA -0.451 54.386 54.840 -0.005 0.000 0.921 227 L CB -0.397 41.657 42.059 -0.008 0.000 1.180 227 L HN 0.326 nan 8.230 nan 0.000 0.487 228 N N 1.038 119.734 118.700 -0.007 0.000 2.411 228 N HA 0.095 4.835 4.740 -0.000 0.000 0.261 228 N C 1.275 176.782 175.510 -0.005 0.000 1.248 228 N CA 1.403 54.449 53.050 -0.008 0.000 0.885 228 N CB 0.634 39.117 38.487 -0.007 0.000 1.062 228 N HN 0.301 nan 8.380 nan 0.000 0.471 229 G N 3.053 111.850 108.800 -0.006 0.000 2.184 229 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 229 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 229 G C 0.779 175.679 174.900 -0.001 0.000 0.975 229 G CA 0.681 45.779 45.100 -0.004 0.000 0.642 229 G HN 0.657 nan 8.290 nan 0.000 0.536 230 K N -0.594 119.806 120.400 0.001 0.000 2.374 230 K HA 0.480 4.800 4.320 -0.000 0.000 0.196 230 K C 0.584 177.188 176.600 0.007 0.000 1.023 230 K CA 0.270 56.560 56.287 0.006 0.000 1.103 230 K CB 0.417 32.922 32.500 0.008 0.000 0.848 230 K HN 0.411 nan 8.250 nan 0.000 0.528 231 L N -0.721 120.502 121.223 0.001 0.000 2.424 231 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 231 L C -0.470 176.396 176.870 -0.006 0.000 0.995 231 L CA -0.801 54.039 54.840 -0.001 0.000 0.821 231 L CB 2.446 44.501 42.059 -0.007 0.000 1.383 231 L HN -0.244 nan 8.230 nan 0.000 0.410 232 T N -0.058 114.492 114.554 -0.007 0.000 2.802 232 T HA 0.824 5.174 4.350 -0.000 0.000 0.311 232 T C -0.951 173.739 174.700 -0.016 0.000 1.405 232 T CA 0.071 62.165 62.100 -0.011 0.000 1.016 232 T CB 2.112 70.975 68.868 -0.008 0.000 1.352 232 T HN 0.963 nan 8.240 nan 0.000 0.498 233 G N 1.191 109.978 108.800 -0.021 0.000 2.619 233 G HA2 0.727 4.687 3.960 -0.000 0.000 0.305 233 G HA3 0.727 4.687 3.960 -0.000 0.000 0.305 233 G C -1.438 173.443 174.900 -0.032 0.000 1.330 233 G CA -0.339 44.743 45.100 -0.029 0.000 0.789 233 G HN 1.051 nan 8.290 nan 0.000 0.487 234 M N -1.944 117.628 119.600 -0.045 0.000 3.008 234 M HA 0.876 5.356 4.480 -0.000 0.000 0.271 234 M C -1.060 175.190 176.300 -0.083 0.000 1.265 234 M CA -1.034 54.238 55.300 -0.047 0.000 0.817 234 M CB 1.625 34.202 32.600 -0.037 0.000 1.638 234 M HN 1.598 nan 8.290 nan 0.000 0.479 235 A N 0.718 123.487 122.820 -0.084 0.000 2.479 235 A HA 0.969 5.289 4.320 -0.000 0.000 0.296 235 A C -1.406 176.127 177.584 -0.085 0.000 1.121 235 A CA -0.852 51.096 52.037 -0.148 0.000 0.743 235 A CB 1.690 20.577 19.000 -0.189 0.000 1.323 235 A HN 0.826 nan 8.150 nan 0.000 0.415 236 I N 1.148 121.660 120.570 -0.096 0.000 2.500 236 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 236 I C -0.319 175.795 176.117 -0.005 0.000 1.063 236 I CA -0.343 60.935 61.300 -0.037 0.000 1.062 236 I CB 1.947 39.923 38.000 -0.039 0.000 1.223 236 I HN 0.670 nan 8.210 nan 0.000 0.435 237 R N 5.166 125.686 120.500 0.034 0.000 2.308 237 R HA 0.620 4.960 4.340 -0.000 0.000 0.305 237 R C -0.527 175.800 176.300 0.044 0.000 1.053 237 R CA -0.548 55.591 56.100 0.066 0.000 0.957 237 R CB 1.691 32.035 30.300 0.073 0.000 1.022 237 R HN 0.482 nan 8.270 nan 0.000 0.461 238 V N -0.058 119.885 119.914 0.048 0.000 2.960 238 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 238 V C -2.375 173.739 176.094 0.034 0.000 1.087 238 V CA -2.581 59.741 62.300 0.036 0.000 0.982 238 V CB 2.068 33.912 31.823 0.036 0.000 1.039 238 V HN 0.680 nan 8.190 nan 0.000 0.437 239 P HA 0.198 nan 4.420 nan 0.000 0.226 239 P C -0.063 177.249 177.300 0.019 0.000 1.783 239 P CA 0.346 63.458 63.100 0.020 0.000 0.980 239 P CB -0.782 30.928 31.700 0.016 0.000 1.967 240 T N -1.779 112.788 114.554 0.022 0.000 2.887 240 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 240 T C -1.914 172.788 174.700 0.004 0.000 1.021 240 T CA -2.285 59.826 62.100 0.018 0.000 1.000 240 T CB 2.159 71.049 68.868 0.036 0.000 1.034 240 T HN -0.140 nan 8.240 nan 0.000 0.467 241 P HA 0.047 nan 4.420 nan 0.000 0.216 241 P C -0.005 177.273 177.300 -0.035 0.000 1.153 241 P CA 1.228 64.312 63.100 -0.027 0.000 0.848 241 P CB 0.110 31.785 31.700 -0.042 0.000 0.787 242 D N -2.537 117.844 120.400 -0.031 0.000 2.622 242 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 242 D C -1.571 174.728 176.300 -0.002 0.000 1.246 242 D CA -0.574 53.408 54.000 -0.029 0.000 0.795 242 D CB 1.586 42.354 40.800 -0.053 0.000 1.369 242 D HN -0.201 nan 8.370 nan 0.000 0.425 243 V N 0.570 120.476 119.914 -0.012 0.000 3.288 243 V HA 0.036 4.156 4.120 -0.000 0.000 0.473 243 V C -0.490 175.585 176.094 -0.031 0.000 0.682 243 V CA 0.193 62.496 62.300 0.004 0.000 2.015 243 V CB -1.038 30.852 31.823 0.110 0.000 2.472 243 V HN 0.655 nan 8.190 nan 0.000 0.499 244 S N 2.489 118.031 115.700 -0.263 0.000 2.709 244 S HA 0.937 5.407 4.470 -0.000 0.000 0.302 244 S C -0.496 173.981 174.600 -0.205 0.000 1.127 244 S CA -0.288 57.733 58.200 -0.298 0.000 0.905 244 S CB 2.563 65.443 63.200 -0.534 0.000 1.151 244 S HN 1.627 nan 8.310 nan 0.000 0.510 245 V N 1.194 121.070 119.914 -0.063 0.000 2.888 245 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 245 V C -1.494 174.613 176.094 0.021 0.000 1.114 245 V CA -0.493 61.740 62.300 -0.112 0.000 0.940 245 V CB 1.996 33.398 31.823 -0.701 0.000 1.021 245 V HN 0.662 nan 8.190 nan 0.000 0.426 246 V N 5.120 125.046 119.914 0.019 0.000 2.427 246 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 246 V C -0.454 175.571 176.094 -0.114 0.000 1.034 246 V CA -0.371 61.912 62.300 -0.029 0.000 0.893 246 V CB 1.711 33.507 31.823 -0.045 0.000 0.982 246 V HN 0.916 nan 8.190 nan 0.000 0.452 247 D N 4.829 125.163 120.400 -0.111 0.000 2.460 247 D HA 0.275 4.915 4.640 -0.000 0.000 0.232 247 D C -1.043 175.204 176.300 -0.088 0.000 1.079 247 D CA -0.407 53.523 54.000 -0.118 0.000 0.864 247 D CB 1.631 42.356 40.800 -0.125 0.000 1.048 247 D HN 0.351 nan 8.370 nan 0.000 0.523 248 L N 3.813 124.993 121.223 -0.071 0.000 2.262 248 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 248 L C -0.629 176.192 176.870 -0.081 0.000 1.035 248 L CA -0.122 54.684 54.840 -0.058 0.000 0.820 248 L CB 1.473 43.514 42.059 -0.030 0.000 1.204 248 L HN 0.119 nan 8.230 nan 0.000 0.424 249 T N 5.226 119.722 114.554 -0.096 0.000 2.753 249 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 249 T C -0.424 174.221 174.700 -0.091 0.000 0.981 249 T CA -0.324 61.673 62.100 -0.171 0.000 0.956 249 T CB 0.028 68.788 68.868 -0.181 0.000 0.936 249 T HN 0.811 nan 8.240 nan 0.000 0.463 250 C N 2.221 121.461 119.300 -0.100 0.000 3.090 250 C HA 0.885 5.345 4.460 -0.000 0.000 0.305 250 C C -0.798 174.302 174.990 0.185 0.000 1.292 250 C CA -1.466 57.589 59.018 0.062 0.000 1.482 250 C CB 1.285 29.049 27.740 0.041 0.000 1.897 250 C HN 0.686 nan 8.230 nan 0.000 0.469 251 K N 1.406 121.963 120.400 0.260 0.000 2.183 251 K HA 0.766 5.086 4.320 -0.000 0.000 0.274 251 K C -0.858 175.820 176.600 0.130 0.000 1.009 251 K CA -0.420 56.021 56.287 0.257 0.000 0.888 251 K CB 0.357 32.947 32.500 0.151 0.000 1.078 251 K HN 0.786 nan 8.250 nan 0.000 0.459 252 L N 3.355 124.641 121.223 0.104 0.000 2.360 252 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 252 L C 1.076 177.991 176.870 0.075 0.000 1.057 252 L CA -0.671 54.218 54.840 0.081 0.000 0.803 252 L CB 1.694 43.776 42.059 0.039 0.000 1.207 252 L HN 0.859 nan 8.230 nan 0.000 0.445 253 A N 1.853 124.727 122.820 0.091 0.000 1.898 253 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 253 A C 0.830 178.461 177.584 0.078 0.000 1.183 253 A CA 0.970 53.051 52.037 0.072 0.000 0.622 253 A CB 0.021 19.062 19.000 0.068 0.000 0.824 253 A HN 0.685 nan 8.150 nan 0.000 0.444 254 K N 0.560 121.034 120.400 0.123 0.000 2.207 254 K HA 0.406 4.726 4.320 -0.000 0.000 0.255 254 K C -2.894 173.756 176.600 0.083 0.000 0.941 254 K CA -2.356 54.007 56.287 0.127 0.000 0.825 254 K CB 1.535 34.160 32.500 0.209 0.000 1.119 254 K HN 0.114 nan 8.250 nan 0.000 0.430 255 P HA 0.101 nan 4.420 nan 0.000 0.271 255 P C -1.371 175.879 177.300 -0.084 0.000 1.216 255 P CA -0.214 62.875 63.100 -0.017 0.000 0.771 255 P CB 1.082 32.784 31.700 0.002 0.000 0.864 256 A N 2.355 125.042 122.820 -0.222 0.000 2.517 256 A HA 0.560 4.879 4.320 -0.000 0.000 0.297 256 A C 0.071 177.493 177.584 -0.269 0.000 1.050 256 A CA -0.518 51.283 52.037 -0.394 0.000 0.694 256 A CB 1.066 19.318 19.000 -1.246 0.000 1.277 256 A HN 0.572 nan 8.150 nan 0.000 0.400 257 S N 1.802 117.408 115.700 -0.157 0.000 2.681 257 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 257 S C 1.015 175.579 174.600 -0.061 0.000 1.209 257 S CA -0.610 57.542 58.200 -0.080 0.000 0.988 257 S CB 0.327 63.512 63.200 -0.026 0.000 1.006 257 S HN 0.535 nan 8.310 nan 0.000 0.558 258 I N 0.683 121.248 120.570 -0.009 0.000 2.286 258 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 258 I C 2.665 178.862 176.117 0.134 0.000 1.115 258 I CA 1.595 62.930 61.300 0.059 0.000 1.392 258 I CB -1.646 36.369 38.000 0.025 0.000 1.065 258 I HN 0.844 nan 8.210 nan 0.000 0.418 259 E N 1.608 121.860 120.200 0.087 0.000 2.058 259 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 259 E C 2.041 178.761 176.600 0.201 0.000 0.997 259 E CA 1.670 58.152 56.400 0.137 0.000 0.801 259 E CB -0.081 29.663 29.700 0.074 0.000 0.746 259 E HN 0.501 nan 8.360 nan 0.000 0.450 260 E N -0.161 120.116 120.200 0.128 0.000 2.072 260 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 260 E C 2.319 179.060 176.600 0.235 0.000 0.985 260 E CA 1.208 57.706 56.400 0.162 0.000 0.801 260 E CB -0.195 29.583 29.700 0.131 0.000 0.750 260 E HN 0.357 nan 8.360 nan 0.000 0.452 261 I N 0.551 121.213 120.570 0.152 0.000 2.226 261 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 261 I C 2.490 178.686 176.117 0.133 0.000 1.100 261 I CA 1.204 62.607 61.300 0.171 0.000 1.374 261 I CB -0.300 37.745 38.000 0.074 0.000 1.057 261 I HN 0.147 nan 8.210 nan 0.000 0.413 262 Y N 1.759 122.155 120.300 0.159 0.000 2.128 262 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 262 Y C 2.677 178.570 175.900 -0.012 0.000 1.154 262 Y CA 1.642 59.856 58.100 0.189 0.000 1.149 262 Y CB -0.273 38.322 38.460 0.225 0.000 0.976 262 Y HN 0.145 nan 8.280 nan 0.000 0.505 263 Q N 0.158 119.940 119.800 -0.030 0.000 2.124 263 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 263 Q C 2.542 178.418 176.000 -0.208 0.000 0.977 263 Q CA 1.425 57.126 55.803 -0.169 0.000 0.850 263 Q CB -0.764 27.980 28.738 0.011 0.000 0.901 263 Q HN 0.647 nan 8.270 nan 0.000 0.429 264 A N 0.115 122.872 122.820 -0.105 0.000 1.930 264 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 264 A C 2.423 179.876 177.584 -0.219 0.000 1.175 264 A CA 1.290 53.246 52.037 -0.135 0.000 0.627 264 A CB -0.513 18.445 19.000 -0.070 0.000 0.815 264 A HN 0.202 nan 8.150 nan 0.000 0.443 265 V N 0.206 119.942 119.914 -0.296 0.000 2.358 265 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 265 V C 2.523 178.406 176.094 -0.352 0.000 1.047 265 V CA 2.317 64.419 62.300 -0.329 0.000 1.035 265 V CB -0.605 30.953 31.823 -0.441 0.000 0.658 265 V HN 0.690 nan 8.190 nan 0.000 0.452 266 K N -0.108 119.919 120.400 -0.621 0.000 2.063 266 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 266 K C 2.158 178.547 176.600 -0.351 0.000 1.048 266 K CA 1.700 57.488 56.287 -0.831 0.000 0.928 266 K CB -0.070 31.757 32.500 -1.122 0.000 0.713 266 K HN 0.410 nan 8.250 nan 0.000 0.442 267 E N 0.401 120.443 120.200 -0.264 0.000 2.051 267 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 267 E C 1.992 178.534 176.600 -0.097 0.000 0.991 267 E CA 1.392 57.705 56.400 -0.146 0.000 0.799 267 E CB -0.472 29.150 29.700 -0.130 0.000 0.748 267 E HN 0.454 nan 8.360 nan 0.000 0.449 268 A N 1.004 123.757 122.820 -0.110 0.000 1.930 268 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 268 A C 2.406 179.977 177.584 -0.022 0.000 1.175 268 A CA 1.899 53.894 52.037 -0.070 0.000 0.627 268 A CB -0.589 18.358 19.000 -0.088 0.000 0.815 268 A HN 0.259 nan 8.150 nan 0.000 0.443 269 S N -0.032 115.663 115.700 -0.008 0.000 2.402 269 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 269 S C 1.444 176.113 174.600 0.116 0.000 1.021 269 S CA 1.520 59.773 58.200 0.087 0.000 0.974 269 S CB -0.609 62.723 63.200 0.220 0.000 0.800 269 S HN 0.757 nan 8.310 nan 0.000 0.484 270 N N -0.296 118.452 118.700 0.080 0.000 2.280 270 N HA 0.224 4.964 4.740 -0.000 0.000 0.192 270 N C 0.882 176.417 175.510 0.042 0.000 1.109 270 N CA 0.175 53.273 53.050 0.080 0.000 0.855 270 N CB 0.567 39.095 38.487 0.068 0.000 0.974 270 N HN 0.417 nan 8.380 nan 0.000 0.482 271 G N 1.505 110.318 108.800 0.023 0.000 3.054 271 G HA2 0.102 4.062 3.960 -0.000 0.000 0.201 271 G HA3 0.102 4.062 3.960 -0.000 0.000 0.201 271 G C -1.507 173.399 174.900 0.010 0.000 1.694 271 G CA -0.074 45.031 45.100 0.009 0.000 0.742 271 G HN -0.078 nan 8.290 nan 0.000 0.790 272 P HA -0.005 nan 4.420 nan 0.000 0.226 272 P C 0.842 178.142 177.300 -0.000 0.000 1.146 272 P CA 1.202 64.298 63.100 -0.006 0.000 0.773 272 P CB 0.119 31.807 31.700 -0.020 0.000 0.772 273 M N -1.211 118.396 119.600 0.012 0.000 2.692 273 M HA 0.184 4.664 4.480 -0.000 0.000 0.372 273 M C 0.436 176.780 176.300 0.074 0.000 1.192 273 M CA -0.441 54.877 55.300 0.029 0.000 0.928 273 M CB 0.740 33.350 32.600 0.017 0.000 1.366 273 M HN -0.217 nan 8.290 nan 0.000 0.517 274 K N 1.041 121.486 120.400 0.076 0.000 2.484 274 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 274 K C 1.203 177.888 176.600 0.140 0.000 1.013 274 K CA 1.529 57.887 56.287 0.118 0.000 1.029 274 K CB 0.308 32.859 32.500 0.084 0.000 0.902 274 K HN 0.519 nan 8.250 nan 0.000 0.481 275 G N 3.468 112.422 108.800 0.257 0.000 2.205 275 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 275 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 275 G C 0.679 175.707 174.900 0.214 0.000 0.980 275 G CA 0.528 45.721 45.100 0.155 0.000 0.632 275 G HN 0.633 nan 8.290 nan 0.000 0.533 276 I N -1.091 119.648 120.570 0.281 0.000 3.345 276 I HA 0.406 4.575 4.170 -0.000 0.000 0.258 276 I C 1.113 177.392 176.117 0.270 0.000 1.134 276 I CA 0.223 61.661 61.300 0.229 0.000 1.457 276 I CB 0.033 38.091 38.000 0.097 0.000 1.425 276 I HN 0.246 nan 8.210 nan 0.000 0.461 277 M N 1.279 120.972 119.600 0.156 0.000 2.209 277 M HA 0.533 5.013 4.480 -0.000 0.000 0.355 277 M C -0.175 176.059 176.300 -0.110 0.000 1.171 277 M CA -0.208 55.119 55.300 0.046 0.000 1.069 277 M CB 1.158 33.768 32.600 0.016 0.000 1.622 277 M HN 0.098 nan 8.290 nan 0.000 0.459 278 G N 3.193 111.833 108.800 -0.266 0.000 2.816 278 G HA2 0.796 4.756 3.960 -0.000 0.000 0.288 278 G HA3 0.796 4.756 3.960 -0.000 0.000 0.288 278 G C -2.057 172.833 174.900 -0.017 0.000 1.334 278 G CA -0.597 44.165 45.100 -0.562 0.000 0.978 278 G HN 0.856 nan 8.290 nan 0.000 0.493 279 Y N -2.995 117.257 120.300 -0.080 0.000 2.641 279 Y HA 0.806 5.356 4.550 -0.000 0.000 0.333 279 Y C -0.631 175.393 175.900 0.207 0.000 1.174 279 Y CA -1.317 56.879 58.100 0.159 0.000 1.057 279 Y CB 1.242 39.798 38.460 0.161 0.000 1.322 279 Y HN 0.660 nan 8.280 nan 0.000 0.457 280 T N 0.616 115.428 114.554 0.430 0.000 2.853 280 T HA 0.465 4.815 4.350 -0.000 0.000 0.311 280 T C -0.475 174.404 174.700 0.299 0.000 1.307 280 T CA -0.820 61.458 62.100 0.298 0.000 1.019 280 T CB 1.691 70.703 68.868 0.240 0.000 1.264 280 T HN 0.660 nan 8.240 nan 0.000 0.497 281 S N 0.515 116.327 115.700 0.188 0.000 2.819 281 S HA 0.242 4.712 4.470 -0.000 0.000 0.249 281 S C -0.248 174.375 174.600 0.038 0.000 1.030 281 S CA -0.379 57.861 58.200 0.066 0.000 1.052 281 S CB 0.297 63.504 63.200 0.012 0.000 1.017 281 S HN 0.577 nan 8.310 nan 0.000 0.576 282 D N 2.070 122.504 120.400 0.055 0.000 2.340 282 D HA 0.229 4.868 4.640 -0.000 0.000 0.251 282 D C -0.508 175.810 176.300 0.029 0.000 1.080 282 D CA -0.332 53.681 54.000 0.021 0.000 0.971 282 D CB 0.553 41.349 40.800 -0.007 0.000 1.137 282 D HN -0.043 nan 8.370 nan 0.000 0.475 283 D N 1.063 121.468 120.400 0.009 0.000 2.688 283 D HA 0.086 4.726 4.640 -0.000 0.000 0.228 283 D C 0.305 176.605 176.300 0.001 0.000 1.116 283 D CA -0.074 53.939 54.000 0.022 0.000 1.023 283 D CB -0.179 40.626 40.800 0.009 0.000 1.100 283 D HN 0.100 nan 8.370 nan 0.000 0.487 284 V N -0.913 119.004 119.914 0.005 0.000 3.133 284 V HA 0.598 4.717 4.120 -0.000 0.000 0.305 284 V C 0.648 176.689 176.094 -0.088 0.000 1.084 284 V CA -0.705 61.524 62.300 -0.118 0.000 1.089 284 V CB 1.388 33.074 31.823 -0.229 0.000 1.073 284 V HN 0.121 nan 8.190 nan 0.000 0.477 285 V N -0.682 119.079 119.914 -0.254 0.000 3.141 285 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 285 V C 1.332 177.137 176.094 -0.481 0.000 1.157 285 V CA 0.042 62.216 62.300 -0.210 0.000 1.041 285 V CB 0.885 32.669 31.823 -0.066 0.000 1.071 285 V HN 1.327 nan 8.190 nan 0.000 0.441 286 S N 0.483 115.974 115.700 -0.350 0.000 2.372 286 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 286 S C 1.808 176.334 174.600 -0.124 0.000 1.044 286 S CA 2.543 60.605 58.200 -0.231 0.000 1.050 286 S CB -1.579 61.703 63.200 0.136 0.000 0.901 286 S HN 1.734 nan 8.310 nan 0.000 0.447 287 T N -0.260 114.220 114.554 -0.124 0.000 2.929 287 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 287 T C 1.218 175.801 174.700 -0.195 0.000 1.085 287 T CA 1.357 63.388 62.100 -0.116 0.000 1.125 287 T CB -0.716 68.095 68.868 -0.096 0.000 0.874 287 T HN 0.365 nan 8.240 nan 0.000 0.494 288 D N 0.602 120.787 120.400 -0.359 0.000 2.350 288 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 288 D C 0.714 176.600 176.300 -0.691 0.000 0.968 288 D CA 0.691 54.361 54.000 -0.549 0.000 0.894 288 D CB -0.233 40.119 40.800 -0.746 0.000 0.909 288 D HN 0.516 nan 8.370 nan 0.000 0.520 289 F N 0.273 120.107 119.950 -0.193 0.000 2.678 289 F HA 0.273 4.800 4.527 -0.000 0.000 0.305 289 F C 1.056 176.843 175.800 -0.022 0.000 1.090 289 F CA -0.520 57.422 58.000 -0.097 0.000 1.272 289 F CB 0.145 39.081 39.000 -0.106 0.000 1.060 289 F HN -0.236 nan 8.300 nan 0.000 0.576 290 I N 1.121 121.731 120.570 0.066 0.000 2.664 290 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 290 I C 1.391 177.570 176.117 0.102 0.000 1.154 290 I CA 0.921 62.264 61.300 0.072 0.000 1.402 290 I CB -0.265 37.727 38.000 -0.013 0.000 1.395 290 I HN 0.499 nan 8.210 nan 0.000 0.545 291 G N 4.180 113.089 108.800 0.182 0.000 2.194 291 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 291 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 291 G C 0.462 175.417 174.900 0.092 0.000 0.987 291 G CA -0.102 45.086 45.100 0.145 0.000 0.635 291 G HN 0.669 nan 8.290 nan 0.000 0.520 292 C N 1.828 121.211 119.300 0.140 0.000 2.634 292 C HA 0.513 4.973 4.460 -0.000 0.000 0.418 292 C C 1.939 176.995 174.990 0.110 0.000 1.373 292 C CA 0.807 59.921 59.018 0.160 0.000 1.756 292 C CB -0.008 27.940 27.740 0.347 0.000 2.589 292 C HN 0.493 nan 8.230 nan 0.000 0.602 293 K N 3.462 123.853 120.400 -0.015 0.000 2.393 293 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 293 K C -0.207 176.362 176.600 -0.051 0.000 1.026 293 K CA 0.289 56.536 56.287 -0.067 0.000 1.064 293 K CB 0.093 32.499 32.500 -0.156 0.000 0.833 293 K HN 0.685 nan 8.250 nan 0.000 0.521 294 Y N 0.828 121.187 120.300 0.099 0.000 2.457 294 Y HA -0.067 4.483 4.550 -0.000 0.000 0.341 294 Y C 1.794 177.761 175.900 0.112 0.000 1.240 294 Y CA 0.181 58.338 58.100 0.096 0.000 1.437 294 Y CB 0.901 39.429 38.460 0.113 0.000 1.328 294 Y HN -0.112 nan 8.280 nan 0.000 0.588 295 S N -0.265 115.602 115.700 0.278 0.000 2.425 295 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 295 S C 0.321 175.023 174.600 0.170 0.000 1.024 295 S CA 0.687 58.998 58.200 0.186 0.000 0.951 295 S CB 0.076 63.341 63.200 0.109 0.000 0.796 295 S HN 0.493 nan 8.310 nan 0.000 0.498 296 S N 0.090 115.893 115.700 0.170 0.000 2.566 296 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 296 S C -1.959 172.708 174.600 0.111 0.000 1.157 296 S CA -0.666 57.605 58.200 0.119 0.000 0.938 296 S CB 0.600 63.826 63.200 0.044 0.000 1.087 296 S HN 0.073 nan 8.310 nan 0.000 0.474 297 I N 4.827 125.470 120.570 0.122 0.000 2.448 297 I HA 0.408 4.578 4.170 -0.000 0.000 0.281 297 I C -0.533 175.745 176.117 0.269 0.000 1.027 297 I CA -0.358 61.018 61.300 0.127 0.000 1.111 297 I CB 1.104 39.138 38.000 0.058 0.000 1.236 297 I HN 0.599 nan 8.210 nan 0.000 0.452 298 F N 5.739 125.766 119.950 0.130 0.000 2.578 298 F HA 0.110 4.637 4.527 -0.000 0.000 0.381 298 F C 0.822 176.777 175.800 0.258 0.000 1.069 298 F CA 0.009 58.106 58.000 0.162 0.000 1.231 298 F CB 0.301 39.406 39.000 0.174 0.000 1.086 298 F HN 0.453 nan 8.300 nan 0.000 0.564 299 D N 6.614 126.933 120.400 -0.135 0.000 2.485 299 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 299 D C 1.049 177.120 176.300 -0.382 0.000 1.112 299 D CA -0.114 53.868 54.000 -0.030 0.000 0.911 299 D CB 0.702 41.587 40.800 0.141 0.000 1.019 299 D HN 0.734 nan 8.370 nan 0.000 0.516 300 K N 3.183 123.413 120.400 -0.283 0.000 2.020 300 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 300 K C 1.136 177.592 176.600 -0.239 0.000 1.050 300 K CA 1.254 57.345 56.287 -0.328 0.000 0.929 300 K CB 0.201 32.559 32.500 -0.236 0.000 0.714 300 K HN 0.275 nan 8.250 nan 0.000 0.443 301 N N 0.405 119.026 118.700 -0.131 0.000 2.364 301 N HA -0.132 4.607 4.740 -0.000 0.000 0.183 301 N C 1.419 176.881 175.510 -0.081 0.000 1.022 301 N CA 1.199 54.196 53.050 -0.088 0.000 0.883 301 N CB -0.221 38.244 38.487 -0.037 0.000 0.965 301 N HN 0.318 nan 8.380 nan 0.000 0.438 302 A N 0.251 123.015 122.820 -0.093 0.000 2.072 302 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 302 A C 1.113 178.612 177.584 -0.141 0.000 1.156 302 A CA -0.025 51.957 52.037 -0.092 0.000 0.701 302 A CB -0.255 18.700 19.000 -0.075 0.000 0.816 302 A HN 0.293 nan 8.150 nan 0.000 0.458 303 C N 0.640 119.818 119.300 -0.204 0.000 2.679 303 C HA 0.477 4.937 4.460 -0.000 0.000 0.417 303 C C 0.472 175.395 174.990 -0.112 0.000 1.302 303 C CA -0.116 58.799 59.018 -0.172 0.000 1.973 303 C CB -1.059 26.561 27.740 -0.200 0.000 2.715 303 C HN 0.589 nan 8.230 nan 0.000 0.628 304 I N -0.085 120.426 120.570 -0.097 0.000 2.894 304 I HA 0.868 5.038 4.170 -0.000 0.000 0.302 304 I C -0.561 175.502 176.117 -0.090 0.000 1.188 304 I CA -0.740 60.510 61.300 -0.083 0.000 1.014 304 I CB 2.025 39.976 38.000 -0.081 0.000 1.242 304 I HN 0.628 nan 8.210 nan 0.000 0.430 305 A N 3.772 126.550 122.820 -0.069 0.000 2.393 305 A HA 0.673 4.992 4.320 -0.000 0.000 0.306 305 A C -0.215 177.351 177.584 -0.031 0.000 1.050 305 A CA -0.564 51.434 52.037 -0.065 0.000 0.724 305 A CB 1.822 20.794 19.000 -0.047 0.000 1.248 305 A HN 0.909 nan 8.150 nan 0.000 0.424 306 L N 1.923 123.145 121.223 -0.003 0.000 2.168 306 L HA 0.278 4.618 4.340 -0.000 0.000 0.203 306 L C 0.428 177.340 176.870 0.070 0.000 1.078 306 L CA 1.510 56.387 54.840 0.062 0.000 0.780 306 L CB -0.231 41.936 42.059 0.180 0.000 0.939 306 L HN 0.765 nan 8.230 nan 0.000 0.451 307 N N -1.067 117.686 118.700 0.089 0.000 3.229 307 N HA 0.187 4.927 4.740 -0.000 0.000 0.315 307 N C -0.417 175.114 175.510 0.034 0.000 1.520 307 N CA 0.278 53.365 53.050 0.062 0.000 0.769 307 N CB 0.421 38.955 38.487 0.079 0.000 1.766 307 N HN 0.037 nan 8.380 nan 0.000 0.618 308 D N -1.646 118.764 120.400 0.016 0.000 2.349 308 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 308 D C 0.844 177.134 176.300 -0.018 0.000 1.029 308 D CA 0.308 54.299 54.000 -0.015 0.000 0.879 308 D CB -0.058 40.732 40.800 -0.017 0.000 0.906 308 D HN 0.366 nan 8.370 nan 0.000 0.528 309 S N -1.791 113.930 115.700 0.034 0.000 2.733 309 S HA 0.239 4.709 4.470 -0.000 0.000 0.247 309 S C -0.186 174.515 174.600 0.168 0.000 1.043 309 S CA -0.829 57.405 58.200 0.057 0.000 1.066 309 S CB -0.151 63.077 63.200 0.046 0.000 1.045 309 S HN 0.114 nan 8.310 nan 0.000 0.586 310 F N 2.437 122.363 119.950 -0.040 0.000 2.496 310 F HA 0.748 5.275 4.527 -0.000 0.000 0.341 310 F C -1.021 174.760 175.800 -0.033 0.000 1.134 310 F CA -1.397 56.585 58.000 -0.030 0.000 0.968 310 F CB 1.717 40.703 39.000 -0.023 0.000 1.205 310 F HN -0.025 nan 8.300 nan 0.000 0.436 311 V N 4.799 124.562 119.914 -0.252 0.000 3.040 311 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 311 V C -0.965 174.942 176.094 -0.311 0.000 1.115 311 V CA -1.262 60.888 62.300 -0.250 0.000 0.998 311 V CB 2.475 34.230 31.823 -0.115 0.000 1.042 311 V HN 0.561 nan 8.190 nan 0.000 0.433 312 K N 2.802 123.066 120.400 -0.227 0.000 2.483 312 K HA 0.664 4.984 4.320 -0.000 0.000 0.256 312 K C -1.628 174.917 176.600 -0.092 0.000 0.961 312 K CA -0.499 55.676 56.287 -0.186 0.000 0.873 312 K CB 1.051 33.432 32.500 -0.200 0.000 1.107 312 K HN 0.626 nan 8.250 nan 0.000 0.432 313 L N 5.128 126.333 121.223 -0.030 0.000 2.322 313 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 313 L C -0.272 176.598 176.870 -0.000 0.000 1.036 313 L CA -1.197 53.693 54.840 0.085 0.000 0.807 313 L CB 1.392 43.611 42.059 0.266 0.000 1.226 313 L HN 0.503 nan 8.230 nan 0.000 0.433 314 I N 1.967 122.490 120.570 -0.079 0.000 2.406 314 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 314 I C -0.167 175.852 176.117 -0.164 0.000 0.999 314 I CA -0.085 61.094 61.300 -0.201 0.000 1.124 314 I CB 1.587 39.401 38.000 -0.309 0.000 1.289 314 I HN 0.503 nan 8.210 nan 0.000 0.441 315 S N 5.963 121.567 115.700 -0.160 0.000 2.571 315 S HA 0.614 5.084 4.470 -0.000 0.000 0.284 315 S C -1.296 173.240 174.600 -0.106 0.000 1.128 315 S CA -0.492 57.686 58.200 -0.037 0.000 0.970 315 S CB 0.858 64.126 63.200 0.113 0.000 1.039 315 S HN 0.407 nan 8.310 nan 0.000 0.485 316 W N 3.663 124.901 121.300 -0.102 0.000 2.253 316 W HA 0.638 5.298 4.660 -0.000 0.000 0.348 316 W C -0.498 176.016 176.519 -0.008 0.000 1.229 316 W CA -0.271 56.936 57.345 -0.230 0.000 1.335 316 W CB 0.696 29.564 29.460 -0.987 0.000 1.165 316 W HN 0.673 nan 8.180 nan 0.000 0.631 317 Y N -0.787 119.569 120.300 0.093 0.000 2.409 317 Y HA 0.209 4.759 4.550 -0.000 0.000 0.321 317 Y C -1.254 174.737 175.900 0.151 0.000 1.209 317 Y CA -2.100 56.062 58.100 0.103 0.000 1.086 317 Y CB 0.254 38.778 38.460 0.107 0.000 1.320 317 Y HN 0.347 nan 8.280 nan 0.000 0.440 318 D N 4.379 124.896 120.400 0.195 0.000 2.359 318 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 318 D C 0.806 177.192 176.300 0.142 0.000 1.264 318 D CA 0.220 54.300 54.000 0.133 0.000 0.911 318 D CB 0.541 41.460 40.800 0.198 0.000 1.056 318 D HN 0.818 nan 8.370 nan 0.000 0.499 319 N N 3.310 122.005 118.700 -0.008 0.000 2.334 319 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 319 N C 0.708 176.287 175.510 0.115 0.000 1.016 319 N CA 1.041 54.134 53.050 0.071 0.000 0.879 319 N CB 0.157 38.573 38.487 -0.117 0.000 0.965 319 N HN 0.583 nan 8.380 nan 0.000 0.438 320 E N 0.613 120.886 120.200 0.123 0.000 2.094 320 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 320 E C 1.928 178.596 176.600 0.113 0.000 0.950 320 E CA 0.453 56.931 56.400 0.130 0.000 0.842 320 E CB 0.039 29.850 29.700 0.185 0.000 0.816 320 E HN 0.229 nan 8.360 nan 0.000 0.465 321 S N 0.983 116.738 115.700 0.091 0.000 2.356 321 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 321 S C 2.026 176.668 174.600 0.070 0.000 1.032 321 S CA 1.151 59.362 58.200 0.019 0.000 1.005 321 S CB -0.588 62.634 63.200 0.036 0.000 0.867 321 S HN 0.425 nan 8.310 nan 0.000 0.449 322 G N 0.416 109.303 108.800 0.146 0.000 2.480 322 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 322 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 322 G C 1.264 176.249 174.900 0.142 0.000 1.200 322 G CA 1.032 46.226 45.100 0.157 0.000 0.782 322 G HN 0.499 nan 8.290 nan 0.000 0.554 323 Y N 1.955 122.303 120.300 0.079 0.000 2.081 323 Y HA -0.205 4.345 4.550 -0.000 0.000 0.280 323 Y C 3.248 179.159 175.900 0.017 0.000 1.163 323 Y CA 2.081 60.212 58.100 0.052 0.000 1.135 323 Y CB -0.404 38.093 38.460 0.062 0.000 0.970 323 Y HN 0.232 nan 8.280 nan 0.000 0.498 324 S N 0.442 116.197 115.700 0.092 0.000 2.370 324 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 324 S C 1.788 176.333 174.600 -0.092 0.000 1.033 324 S CA 1.418 59.609 58.200 -0.016 0.000 1.011 324 S CB -0.449 62.756 63.200 0.010 0.000 0.852 324 S HN 0.568 nan 8.310 nan 0.000 0.457 325 N N 0.652 119.312 118.700 -0.067 0.000 2.244 325 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 325 N C 1.727 177.177 175.510 -0.101 0.000 1.016 325 N CA 0.623 53.629 53.050 -0.074 0.000 0.866 325 N CB -0.091 38.361 38.487 -0.058 0.000 0.980 325 N HN 0.193 nan 8.380 nan 0.000 0.430 326 R N 1.211 121.628 120.500 -0.138 0.000 2.115 326 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 326 R C 2.188 178.357 176.300 -0.217 0.000 1.111 326 R CA 0.262 56.262 56.100 -0.166 0.000 0.976 326 R CB -0.977 29.211 30.300 -0.186 0.000 0.870 326 R HN 0.303 nan 8.270 nan 0.000 0.445 327 L N 0.411 121.455 121.223 -0.299 0.000 2.093 327 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 327 L C 1.976 178.759 176.870 -0.144 0.000 1.085 327 L CA 0.907 55.591 54.840 -0.259 0.000 0.755 327 L CB -0.019 41.869 42.059 -0.285 0.000 0.904 327 L HN -0.117 nan 8.230 nan 0.000 0.435 328 V N -0.326 119.520 119.914 -0.113 0.000 2.453 328 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 328 V C 2.054 178.113 176.094 -0.058 0.000 1.048 328 V CA 1.732 63.989 62.300 -0.072 0.000 1.049 328 V CB -0.605 31.186 31.823 -0.054 0.000 0.672 328 V HN 0.459 nan 8.190 nan 0.000 0.457 329 D N -0.014 120.348 120.400 -0.064 0.000 2.117 329 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 329 D C 1.954 178.246 176.300 -0.015 0.000 0.987 329 D CA 1.103 55.081 54.000 -0.038 0.000 0.829 329 D CB -0.174 40.595 40.800 -0.051 0.000 0.961 329 D HN 0.341 nan 8.370 nan 0.000 0.460 330 L N 0.725 121.916 121.223 -0.054 0.000 2.093 330 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 330 L C 2.101 178.951 176.870 -0.034 0.000 1.085 330 L CA 1.428 56.243 54.840 -0.043 0.000 0.755 330 L CB -0.591 41.409 42.059 -0.097 0.000 0.904 330 L HN -0.052 nan 8.230 nan 0.000 0.435 331 A N -1.153 121.630 122.820 -0.062 0.000 1.877 331 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 331 A C 2.242 179.796 177.584 -0.050 0.000 1.186 331 A CA 1.988 53.981 52.037 -0.074 0.000 0.620 331 A CB -1.084 17.870 19.000 -0.076 0.000 0.822 331 A HN 0.269 nan 8.150 nan 0.000 0.443 332 V N -1.373 118.528 119.914 -0.021 0.000 2.407 332 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 332 V C 2.357 178.452 176.094 0.002 0.000 1.055 332 V CA 2.129 64.423 62.300 -0.010 0.000 1.049 332 V CB -1.010 30.816 31.823 0.005 0.000 0.662 332 V HN 0.717 nan 8.190 nan 0.000 0.455 333 Y N 0.645 120.900 120.300 -0.075 0.000 2.163 333 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 333 Y C 2.402 178.265 175.900 -0.061 0.000 1.136 333 Y CA 1.777 59.838 58.100 -0.065 0.000 1.147 333 Y CB -0.375 38.033 38.460 -0.086 0.000 0.987 333 Y HN 0.027 nan 8.280 nan 0.000 0.509 334 V N 0.593 120.422 119.914 -0.141 0.000 2.392 334 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 334 V C 2.641 178.656 176.094 -0.131 0.000 1.059 334 V CA 1.904 64.075 62.300 -0.215 0.000 1.051 334 V CB -1.555 30.111 31.823 -0.260 0.000 0.658 334 V HN 0.589 nan 8.190 nan 0.000 0.455 335 A N 0.560 123.311 122.820 -0.115 0.000 1.930 335 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 335 A C 2.489 180.012 177.584 -0.102 0.000 1.175 335 A CA 1.886 53.875 52.037 -0.081 0.000 0.627 335 A CB -0.734 18.229 19.000 -0.061 0.000 0.815 335 A HN 0.695 nan 8.150 nan 0.000 0.443 336 S N -0.245 115.363 115.700 -0.154 0.000 2.500 336 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 336 S C 1.549 176.039 174.600 -0.183 0.000 0.989 336 S CA 1.115 59.220 58.200 -0.159 0.000 0.951 336 S CB -0.384 62.709 63.200 -0.178 0.000 0.759 336 S HN 0.621 nan 8.310 nan 0.000 0.523 337 R N 1.164 121.540 120.500 -0.207 0.000 2.334 337 R HA 0.363 4.703 4.340 -0.000 0.000 0.216 337 R C 0.708 176.961 176.300 -0.078 0.000 0.905 337 R CA 0.322 56.328 56.100 -0.156 0.000 1.064 337 R CB 0.191 30.397 30.300 -0.156 0.000 1.046 337 R HN 0.508 nan 8.270 nan 0.000 0.508 338 G N 1.497 110.263 108.800 -0.057 0.000 3.190 338 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 338 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 338 G C -0.580 174.315 174.900 -0.008 0.000 1.033 338 G CA -0.889 44.191 45.100 -0.034 0.000 0.797 338 G HN 0.041 nan 8.290 nan 0.000 0.567 339 L N 0.000 121.220 121.223 -0.005 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.846 54.840 0.010 0.000 0.813 339 L CB 0.000 42.060 42.059 0.002 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502