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 2az4_1_B DATA FIRST_RESID 4 DATA SEQUENCE KAKTTVTFHS GILTIGGTVI EVAYKDAHIF FDFGTEFRPE LDLPDDHIET DATA SEQUENCE LINNRLVPEL KDLYDPRLGY EYHGAEDKDY QHTAVFLSHA HLDHSRMINY DATA SEQUENCE LDPAVPLYTL KETKMILNSL NRKGDFLIPS PFEEKNFTRE MIGLNKNDVI DATA SEQUENCE KVGEISVEIV PVDHDAYGAS ALLIRTPDHF ITYTGDLRLH GHNREETLAF DATA SEQUENCE CEKAKHTELL MMEGVSISFP EREPDPAQIA VVSEEDLVQH LVRLELENPN DATA SEQUENCE RQITFNGYPA NVERFAKIIE KSPRTVVLEA NMAALLLEVF GIEVRYYYAE DATA SEQUENCE SGKIPELNPA LEIPYDTLLK DKTDYLWQVV NQFDNLQEGS LYIHSDAQPL DATA SEQUENCE GDFDPQYRVF LDLLAKKDIT FVRLACSGHA IPEDLDKIIA LIEPQVLVPI DATA SEQUENCE HTLKPEKLEN PYGERILPER GEQIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.633 176.600 0.055 0.000 0.988 4 K CA 0.000 56.316 56.287 0.048 0.000 0.838 4 K CB 0.000 32.533 32.500 0.055 0.000 1.064 5 A N 3.728 126.593 122.820 0.075 0.000 2.362 5 A HA 0.470 4.788 4.320 -0.002 0.000 0.276 5 A C -0.386 177.310 177.584 0.188 0.000 1.153 5 A CA -0.400 51.657 52.037 0.033 0.000 0.813 5 A CB 0.290 19.191 19.000 -0.165 0.000 1.081 5 A HN 0.636 nan 8.150 nan 0.000 0.507 6 K N 1.274 121.753 120.400 0.131 0.000 2.143 6 K HA 0.437 4.756 4.320 -0.002 0.000 0.272 6 K C -0.445 176.330 176.600 0.293 0.000 1.001 6 K CA -0.031 56.376 56.287 0.201 0.000 0.915 6 K CB 1.206 33.774 32.500 0.113 0.000 1.047 6 K HN 0.642 nan 8.250 nan 0.000 0.458 7 T N 2.193 116.924 114.554 0.295 0.000 2.743 7 T HA 0.221 4.569 4.350 -0.002 0.000 0.292 7 T C -0.467 174.274 174.700 0.069 0.000 0.972 7 T CA -0.474 61.763 62.100 0.228 0.000 0.967 7 T CB 0.957 69.928 68.868 0.172 0.000 0.926 7 T HN 0.400 nan 8.240 nan 0.000 0.459 8 T N 3.193 117.788 114.554 0.067 0.000 2.797 8 T HA 0.513 4.862 4.350 -0.002 0.000 0.279 8 T C -0.210 174.456 174.700 -0.056 0.000 0.991 8 T CA -0.557 61.550 62.100 0.011 0.000 0.979 8 T CB 1.165 70.054 68.868 0.035 0.000 0.943 8 T HN 0.319 nan 8.240 nan 0.000 0.444 9 V N 3.903 123.761 119.914 -0.093 0.000 2.357 9 V HA 0.457 4.576 4.120 -0.002 0.000 0.284 9 V C 0.200 176.109 176.094 -0.308 0.000 1.018 9 V CA -0.747 61.414 62.300 -0.232 0.000 0.841 9 V CB 1.507 33.200 31.823 -0.217 0.000 0.991 9 V HN 0.961 nan 8.190 nan 0.000 0.437 10 T N 5.345 119.622 114.554 -0.461 0.000 2.771 10 T HA 0.557 4.905 4.350 -0.002 0.000 0.281 10 T C -0.414 173.853 174.700 -0.722 0.000 0.982 10 T CA -0.074 61.733 62.100 -0.489 0.000 0.978 10 T CB 0.642 69.188 68.868 -0.536 0.000 0.930 10 T HN 0.338 nan 8.240 nan 0.000 0.447 11 F N 3.623 123.411 119.950 -0.270 0.000 2.425 11 F HA 0.263 4.788 4.527 -0.002 0.000 0.354 11 F C 1.767 177.483 175.800 -0.139 0.000 1.162 11 F CA -0.694 57.210 58.000 -0.161 0.000 1.250 11 F CB 0.057 39.016 39.000 -0.069 0.000 1.579 11 F HN 0.723 nan 8.300 nan 0.000 0.589 12 H N -0.060 119.048 119.070 0.064 0.000 2.357 12 H HA -0.006 4.549 4.556 -0.002 0.000 0.301 12 H C 0.886 176.269 175.328 0.092 0.000 1.082 12 H CA 0.985 57.085 56.048 0.086 0.000 1.342 12 H CB 0.490 30.297 29.762 0.075 0.000 1.389 12 H HN 0.414 nan 8.280 nan 0.000 0.511 13 S N -2.644 113.178 115.700 0.203 0.000 2.547 13 S HA 0.445 4.914 4.470 -0.002 0.000 0.270 13 S C -0.041 174.634 174.600 0.126 0.000 1.150 13 S CA 0.155 58.436 58.200 0.135 0.000 0.850 13 S CB 1.681 64.938 63.200 0.094 0.000 1.118 13 S HN 0.628 nan 8.310 nan 0.000 0.461 14 G N 1.933 110.786 108.800 0.090 0.000 2.131 14 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.201 14 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.201 14 G C -0.450 174.500 174.900 0.083 0.000 1.000 14 G CA -0.086 45.063 45.100 0.082 0.000 0.680 14 G HN 0.610 nan 8.290 nan 0.000 0.514 15 I N 1.041 121.649 120.570 0.063 0.000 2.336 15 I HA 0.447 4.615 4.170 -0.002 0.000 0.292 15 I C 1.651 177.765 176.117 -0.005 0.000 0.991 15 I CA -0.895 60.422 61.300 0.029 0.000 1.227 15 I CB 0.860 38.870 38.000 0.017 0.000 1.366 15 I HN 0.302 nan 8.210 nan 0.000 0.466 16 L N 3.932 125.138 121.223 -0.029 0.000 4.040 16 L HA -0.241 4.097 4.340 -0.002 0.000 0.410 16 L C 0.001 176.837 176.870 -0.056 0.000 1.187 16 L CA 0.734 55.545 54.840 -0.049 0.000 0.956 16 L CB -1.964 40.072 42.059 -0.040 0.000 2.022 16 L HN 0.896 nan 8.230 nan 0.000 0.897 17 T N -3.334 111.180 114.554 -0.066 0.000 2.900 17 T HA 0.709 5.058 4.350 -0.002 0.000 0.303 17 T C -0.196 174.395 174.700 -0.182 0.000 1.142 17 T CA -0.813 61.233 62.100 -0.091 0.000 1.007 17 T CB 2.278 71.116 68.868 -0.051 0.000 1.156 17 T HN 0.139 nan 8.240 nan 0.000 0.490 18 I N 2.591 123.026 120.570 -0.225 0.000 2.278 18 I HA 0.559 4.728 4.170 -0.002 0.000 0.296 18 I C 1.056 176.941 176.117 -0.387 0.000 1.121 18 I CA 0.355 61.388 61.300 -0.445 0.000 1.267 18 I CB -0.208 37.602 38.000 -0.316 0.000 1.447 18 I HN 1.258 nan 8.210 nan 0.000 0.509 19 G N 3.419 111.920 108.800 -0.497 0.000 2.587 19 G HA2 0.290 4.249 3.960 -0.002 0.000 0.686 19 G HA3 0.290 4.249 3.960 -0.002 0.000 0.686 19 G C 0.229 175.064 174.900 -0.108 0.000 1.236 19 G CA -0.415 44.553 45.100 -0.220 0.000 0.820 19 G HN 1.172 nan 8.290 nan 0.000 0.645 20 G N -1.121 107.614 108.800 -0.108 0.000 2.132 20 G HA2 0.052 4.011 3.960 -0.002 0.000 0.234 20 G HA3 0.052 4.011 3.960 -0.002 0.000 0.234 20 G C 0.541 175.441 174.900 -0.001 0.000 0.989 20 G CA 0.973 46.042 45.100 -0.051 0.000 0.676 20 G HN 1.975 nan 8.290 nan 0.000 0.522 21 T N 0.862 115.442 114.554 0.043 0.000 2.793 21 T HA 0.412 4.761 4.350 -0.002 0.000 0.289 21 T C 0.309 175.066 174.700 0.094 0.000 0.956 21 T CA 0.454 62.639 62.100 0.141 0.000 1.177 21 T CB 1.692 70.749 68.868 0.315 0.000 0.897 21 T HN 0.615 nan 8.240 nan 0.000 0.533 22 V N 6.231 126.183 119.914 0.063 0.000 2.409 22 V HA 0.489 4.608 4.120 -0.002 0.000 0.290 22 V C -0.147 175.930 176.094 -0.027 0.000 1.017 22 V CA -0.752 61.566 62.300 0.030 0.000 0.841 22 V CB 1.276 33.123 31.823 0.040 0.000 1.003 22 V HN 0.769 nan 8.190 nan 0.000 0.426 23 I N 3.545 123.904 120.570 -0.351 0.000 2.509 23 I HA 0.521 4.690 4.170 -0.002 0.000 0.293 23 I C -0.171 175.445 176.117 -0.835 0.000 1.020 23 I CA -0.507 60.407 61.300 -0.642 0.000 1.088 23 I CB 2.405 39.867 38.000 -0.897 0.000 1.267 23 I HN 0.597 nan 8.210 nan 0.000 0.430 24 E N 5.177 124.991 120.200 -0.642 0.000 2.179 24 E HA 0.581 4.930 4.350 -0.002 0.000 0.275 24 E C -1.651 174.597 176.600 -0.588 0.000 0.945 24 E CA -0.642 55.258 56.400 -0.832 0.000 0.792 24 E CB 1.968 31.281 29.700 -0.645 0.000 1.125 24 E HN 0.350 nan 8.360 nan 0.000 0.397 25 V N 2.937 122.573 119.914 -0.463 0.000 2.448 25 V HA 0.676 4.795 4.120 -0.002 0.000 0.295 25 V C -0.307 175.717 176.094 -0.117 0.000 1.025 25 V CA -0.645 61.538 62.300 -0.195 0.000 0.859 25 V CB 1.167 32.971 31.823 -0.032 0.000 0.988 25 V HN 0.766 nan 8.190 nan 0.000 0.431 26 A N 4.401 127.211 122.820 -0.018 0.000 2.365 26 A HA 0.904 5.223 4.320 -0.002 0.000 0.318 26 A C -1.602 176.139 177.584 0.261 0.000 1.091 26 A CA -0.620 51.476 52.037 0.097 0.000 0.763 26 A CB 1.536 20.601 19.000 0.108 0.000 1.248 26 A HN 1.011 nan 8.150 nan 0.000 0.442 27 Y N 1.901 122.299 120.300 0.163 0.000 2.287 27 Y HA 0.409 4.958 4.550 -0.002 0.000 0.321 27 Y C 0.326 176.330 175.900 0.172 0.000 1.173 27 Y CA -0.495 57.693 58.100 0.147 0.000 1.124 27 Y CB 0.860 39.389 38.460 0.115 0.000 1.201 27 Y HN 1.080 nan 8.280 nan 0.000 0.421 28 K N 1.031 121.243 120.400 -0.313 0.000 1.699 28 K HA -0.296 4.023 4.320 -0.002 0.000 0.127 28 K C 0.210 176.787 176.600 -0.039 0.000 1.157 28 K CA 2.260 58.394 56.287 -0.255 0.000 0.341 28 K CB -0.917 31.350 32.500 -0.388 0.000 0.645 28 K HN 0.836 nan 8.250 nan 0.000 0.848 29 D N 0.672 121.092 120.400 0.032 0.000 2.336 29 D HA 0.338 4.977 4.640 -0.002 0.000 0.228 29 D C -0.352 176.174 176.300 0.376 0.000 1.120 29 D CA 0.458 54.504 54.000 0.077 0.000 0.839 29 D CB 0.212 41.029 40.800 0.028 0.000 0.932 29 D HN 0.547 nan 8.370 nan 0.000 0.509 30 A N 0.791 123.900 122.820 0.482 0.000 2.401 30 A HA 0.700 5.019 4.320 -0.002 0.000 0.310 30 A C -1.089 176.689 177.584 0.322 0.000 1.075 30 A CA -0.820 51.499 52.037 0.469 0.000 0.746 30 A CB 1.496 20.721 19.000 0.375 0.000 1.277 30 A HN 0.468 nan 8.150 nan 0.000 0.425 31 H N -0.303 118.742 119.070 -0.041 0.000 3.046 31 H HA 0.675 5.229 4.556 -0.002 0.000 0.363 31 H C -1.354 173.908 175.328 -0.110 0.000 1.203 31 H CA -1.274 54.609 56.048 -0.275 0.000 1.169 31 H CB 0.221 29.481 29.762 -0.837 0.000 1.851 31 H HN 0.921 nan 8.280 nan 0.000 0.546 32 I N -0.637 119.842 120.570 -0.152 0.000 2.797 32 I HA 0.790 4.959 4.170 -0.002 0.000 0.307 32 I C -1.419 174.470 176.117 -0.379 0.000 1.033 32 I CA -1.075 60.214 61.300 -0.020 0.000 1.071 32 I CB 2.034 40.215 38.000 0.302 0.000 1.255 32 I HN 0.280 nan 8.210 nan 0.000 0.445 33 F N 3.345 123.278 119.950 -0.029 0.000 2.563 33 F HA 0.769 5.295 4.527 -0.002 0.000 0.316 33 F C -0.737 175.106 175.800 0.072 0.000 1.076 33 F CA -0.603 57.297 58.000 -0.167 0.000 0.921 33 F CB 2.232 41.144 39.000 -0.148 0.000 1.209 33 F HN 0.534 nan 8.300 nan 0.000 0.462 34 F N -0.955 119.101 119.950 0.177 0.000 2.665 34 F HA 0.536 5.062 4.527 -0.002 0.000 0.308 34 F C -0.990 174.812 175.800 0.003 0.000 1.112 34 F CA -1.196 56.867 58.000 0.104 0.000 0.972 34 F CB 0.561 39.532 39.000 -0.047 0.000 1.295 34 F HN 0.269 nan 8.300 nan 0.000 0.440 35 D N 0.596 121.167 120.400 0.284 0.000 2.261 35 D HA 0.298 4.936 4.640 -0.002 0.000 0.289 35 D C -0.896 175.650 176.300 0.410 0.000 1.162 35 D CA 0.540 54.791 54.000 0.418 0.000 1.089 35 D CB 0.425 41.532 40.800 0.512 0.000 1.162 35 D HN 0.551 nan 8.370 nan 0.000 0.521 36 F N -0.064 119.968 119.950 0.136 0.000 2.526 36 F HA 0.361 4.887 4.527 -0.002 0.000 0.379 36 F C 0.205 176.038 175.800 0.054 0.000 1.506 36 F CA -0.334 57.709 58.000 0.071 0.000 1.076 36 F CB 0.609 39.637 39.000 0.048 0.000 1.746 36 F HN 0.200 nan 8.300 nan 0.000 0.520 37 G N -0.002 108.805 108.800 0.011 0.000 2.795 37 G HA2 0.607 4.565 3.960 -0.002 0.000 0.267 37 G HA3 0.607 4.565 3.960 -0.002 0.000 0.267 37 G C -0.425 174.415 174.900 -0.101 0.000 1.362 37 G CA -0.177 44.903 45.100 -0.033 0.000 1.048 37 G HN 0.251 nan 8.290 nan 0.000 0.547 38 T N -2.416 112.098 114.554 -0.068 0.000 2.930 38 T HA 0.571 4.920 4.350 -0.002 0.000 0.290 38 T C -0.237 174.460 174.700 -0.004 0.000 1.052 38 T CA -0.598 61.474 62.100 -0.047 0.000 1.017 38 T CB 2.201 71.052 68.868 -0.029 0.000 1.137 38 T HN 0.453 nan 8.240 nan 0.000 0.511 39 E N 0.108 120.315 120.200 0.010 0.000 2.436 39 E HA 0.198 4.547 4.350 -0.002 0.000 0.262 39 E C -1.234 175.447 176.600 0.135 0.000 1.063 39 E CA -0.032 56.396 56.400 0.047 0.000 0.944 39 E CB 0.303 30.017 29.700 0.023 0.000 0.950 39 E HN 0.493 nan 8.360 nan 0.000 0.444 40 F N 2.905 122.829 119.950 -0.044 0.000 2.325 40 F HA 0.303 4.829 4.527 -0.002 0.000 0.369 40 F C -0.172 175.621 175.800 -0.012 0.000 1.095 40 F CA -0.508 57.478 58.000 -0.024 0.000 1.082 40 F CB 0.473 39.460 39.000 -0.021 0.000 1.289 40 F HN 0.238 nan 8.300 nan 0.000 0.462 41 R N 6.951 127.275 120.500 -0.293 0.000 2.674 41 R HA 0.214 4.553 4.340 -0.002 0.000 0.270 41 R C -1.921 174.174 176.300 -0.343 0.000 1.492 41 R CA -1.313 54.618 56.100 -0.282 0.000 1.624 41 R CB 0.666 30.894 30.300 -0.120 0.000 1.307 41 R HN 0.347 nan 8.270 nan 0.000 0.683 42 P HA -0.225 nan 4.420 nan 0.000 0.220 42 P C 0.887 178.076 177.300 -0.185 0.000 1.144 42 P CA 1.209 64.079 63.100 -0.383 0.000 0.800 42 P CB 0.342 31.765 31.700 -0.463 0.000 0.772 43 E N 0.632 120.737 120.200 -0.158 0.000 2.409 43 E HA -0.106 4.242 4.350 -0.002 0.000 0.198 43 E C 1.878 178.440 176.600 -0.063 0.000 1.024 43 E CA 0.531 56.881 56.400 -0.084 0.000 0.861 43 E CB -1.163 28.501 29.700 -0.060 0.000 0.788 43 E HN 0.325 nan 8.360 nan 0.000 0.521 44 L N 0.820 121.999 121.223 -0.074 0.000 2.291 44 L HA -0.076 4.262 4.340 -0.002 0.000 0.214 44 L C 0.543 177.391 176.870 -0.036 0.000 1.120 44 L CA 0.769 55.580 54.840 -0.048 0.000 0.799 44 L CB -0.708 41.324 42.059 -0.046 0.000 0.925 44 L HN 0.075 nan 8.230 nan 0.000 0.446 45 D N 1.127 121.500 120.400 -0.044 0.000 2.803 45 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 45 D C -0.254 176.035 176.300 -0.017 0.000 1.182 45 D CA 0.494 54.477 54.000 -0.028 0.000 0.726 45 D CB -0.893 39.895 40.800 -0.020 0.000 0.987 45 D HN 0.109 nan 8.370 nan 0.000 0.412 46 L N 1.265 122.477 121.223 -0.018 0.000 2.395 46 L HA 0.331 4.669 4.340 -0.002 0.000 0.269 46 L C -0.262 176.608 176.870 -0.001 0.000 1.133 46 L CA -1.404 53.431 54.840 -0.007 0.000 0.812 46 L CB 0.477 42.532 42.059 -0.007 0.000 1.125 46 L HN 0.103 nan 8.230 nan 0.000 0.452 47 P HA -0.020 nan 4.420 nan 0.000 0.229 47 P C -0.718 176.591 177.300 0.014 0.000 1.160 47 P CA 0.672 63.780 63.100 0.013 0.000 0.777 47 P CB -0.031 31.682 31.700 0.021 0.000 0.814 48 D N -2.461 117.946 120.400 0.012 0.000 2.615 48 D HA 0.228 4.867 4.640 -0.002 0.000 0.267 48 D C -0.804 175.466 176.300 -0.049 0.000 1.236 48 D CA -0.681 53.308 54.000 -0.019 0.000 0.839 48 D CB 0.125 40.966 40.800 0.069 0.000 1.380 48 D HN -0.387 nan 8.370 nan 0.000 0.433 49 D N -0.885 119.430 120.400 -0.143 0.000 2.670 49 D HA 0.103 4.741 4.640 -0.002 0.000 0.255 49 D C -0.311 175.970 176.300 -0.032 0.000 1.286 49 D CA -0.234 53.715 54.000 -0.085 0.000 0.830 49 D CB -0.027 40.714 40.800 -0.099 0.000 1.065 49 D HN 0.324 nan 8.370 nan 0.000 0.486 50 H N 0.792 119.918 119.070 0.093 0.000 2.790 50 H HA -0.018 4.537 4.556 -0.002 0.000 0.358 50 H C 1.521 176.853 175.328 0.006 0.000 1.103 50 H CA -0.166 55.921 56.048 0.064 0.000 1.426 50 H CB 1.575 31.328 29.762 -0.014 0.000 1.424 50 H HN 0.019 nan 8.280 nan 0.000 0.599 51 I N 1.955 122.488 120.570 -0.061 0.000 2.208 51 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 51 I C 2.370 178.425 176.117 -0.104 0.000 1.097 51 I CA 1.575 62.737 61.300 -0.231 0.000 1.363 51 I CB -0.383 37.210 38.000 -0.679 0.000 1.051 51 I HN 0.733 nan 8.210 nan 0.000 0.413 52 E N -0.661 119.527 120.200 -0.020 0.000 2.118 52 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 52 E C 1.982 178.608 176.600 0.044 0.000 0.992 52 E CA 2.020 58.446 56.400 0.043 0.000 0.804 52 E CB -0.153 29.573 29.700 0.043 0.000 0.741 52 E HN 0.563 nan 8.360 nan 0.000 0.458 53 T N 1.344 115.930 114.554 0.054 0.000 2.708 53 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 53 T C 1.899 176.617 174.700 0.030 0.000 1.037 53 T CA 1.336 63.466 62.100 0.049 0.000 1.146 53 T CB -0.242 68.666 68.868 0.067 0.000 0.865 53 T HN 0.162 nan 8.240 nan 0.000 0.435 54 L N 0.445 121.681 121.223 0.023 0.000 2.042 54 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 54 L C 2.579 179.450 176.870 0.000 0.000 1.076 54 L CA 0.921 55.764 54.840 0.004 0.000 0.749 54 L CB -0.702 41.354 42.059 -0.005 0.000 0.893 54 L HN 0.223 nan 8.230 nan 0.000 0.432 55 I N 0.313 120.883 120.570 0.000 0.000 2.163 55 I HA -0.246 3.923 4.170 -0.002 0.000 0.240 55 I C 2.178 178.331 176.117 0.060 0.000 1.081 55 I CA 1.463 62.789 61.300 0.042 0.000 1.353 55 I CB -1.130 36.932 38.000 0.103 0.000 1.054 55 I HN 0.348 nan 8.210 nan 0.000 0.407 56 N N 1.368 120.100 118.700 0.053 0.000 2.272 56 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 56 N C 1.154 176.682 175.510 0.030 0.000 1.014 56 N CA 0.934 54.010 53.050 0.043 0.000 0.870 56 N CB -0.380 38.129 38.487 0.036 0.000 0.975 56 N HN 0.425 nan 8.380 nan 0.000 0.433 57 N N 0.804 119.518 118.700 0.023 0.000 2.251 57 N HA 0.020 4.759 4.740 -0.002 0.000 0.217 57 N C -0.345 175.174 175.510 0.015 0.000 1.124 57 N CA -0.058 53.000 53.050 0.014 0.000 0.843 57 N CB 0.443 38.933 38.487 0.005 0.000 1.024 57 N HN 0.282 nan 8.380 nan 0.000 0.501 58 R N 0.163 120.679 120.500 0.027 0.000 3.314 58 R HA -0.193 4.146 4.340 -0.002 0.000 0.243 58 R C -0.108 176.205 176.300 0.022 0.000 0.954 58 R CA 0.660 56.780 56.100 0.034 0.000 0.645 58 R CB -2.437 27.888 30.300 0.042 0.000 1.022 58 R HN 0.289 nan 8.270 nan 0.000 0.468 59 L N -0.530 120.699 121.223 0.011 0.000 2.313 59 L HA 0.093 4.432 4.340 -0.002 0.000 0.214 59 L C 1.075 177.940 176.870 -0.008 0.000 1.119 59 L CA 0.728 55.570 54.840 0.002 0.000 0.809 59 L CB 0.013 42.071 42.059 -0.002 0.000 0.933 59 L HN 0.456 nan 8.230 nan 0.000 0.449 60 V N -4.562 115.348 119.914 -0.007 0.000 3.049 60 V HA 0.640 4.759 4.120 -0.002 0.000 0.309 60 V C -2.831 173.283 176.094 0.034 0.000 1.148 60 V CA -2.019 60.268 62.300 -0.021 0.000 0.990 60 V CB 2.061 33.839 31.823 -0.075 0.000 1.039 60 V HN -0.204 nan 8.190 nan 0.000 0.430 61 P HA 0.363 nan 4.420 nan 0.000 0.279 61 P C -0.673 176.740 177.300 0.187 0.000 1.252 61 P CA -0.196 62.978 63.100 0.124 0.000 0.811 61 P CB 0.776 32.553 31.700 0.128 0.000 1.035 62 E N 1.611 121.974 120.200 0.271 0.000 2.366 62 E HA 0.210 4.559 4.350 -0.002 0.000 0.266 62 E C -0.290 176.557 176.600 0.411 0.000 1.015 62 E CA 0.213 56.885 56.400 0.453 0.000 0.906 62 E CB 0.272 30.239 29.700 0.444 0.000 0.979 62 E HN 0.397 nan 8.360 nan 0.000 0.443 63 L N 2.491 123.932 121.223 0.362 0.000 2.431 63 L HA 0.382 4.721 4.340 -0.002 0.000 0.266 63 L C -0.069 176.679 176.870 -0.203 0.000 0.978 63 L CA -0.808 53.949 54.840 -0.138 0.000 0.822 63 L CB 2.287 43.978 42.059 -0.613 0.000 1.310 63 L HN 0.264 nan 8.230 nan 0.000 0.409 64 K N 2.375 122.418 120.400 -0.596 0.000 2.201 64 K HA 0.165 4.483 4.320 -0.002 0.000 0.278 64 K C -0.558 175.923 176.600 -0.199 0.000 1.027 64 K CA -0.269 55.681 56.287 -0.562 0.000 0.909 64 K CB 0.635 32.647 32.500 -0.813 0.000 1.062 64 K HN 0.590 nan 8.250 nan 0.000 0.465 65 D N 3.205 123.565 120.400 -0.066 0.000 2.686 65 D HA -0.210 4.429 4.640 -0.002 0.000 0.235 65 D C 0.022 176.262 176.300 -0.101 0.000 1.160 65 D CA 0.678 54.666 54.000 -0.019 0.000 0.645 65 D CB -0.352 40.468 40.800 0.034 0.000 1.039 65 D HN 0.442 nan 8.370 nan 0.000 0.423 66 L N -1.104 119.983 121.223 -0.227 0.000 2.746 66 L HA 0.160 4.499 4.340 -0.002 0.000 0.230 66 L C -0.027 176.685 176.870 -0.264 0.000 1.034 66 L CA 0.461 55.066 54.840 -0.392 0.000 0.922 66 L CB 0.189 41.779 42.059 -0.781 0.000 1.496 66 L HN -0.047 nan 8.230 nan 0.000 0.498 67 Y N 1.611 121.881 120.300 -0.051 0.000 2.411 67 Y HA 0.229 4.777 4.550 -0.002 0.000 0.333 67 Y C 0.504 176.415 175.900 0.019 0.000 1.186 67 Y CA -0.970 57.123 58.100 -0.012 0.000 1.381 67 Y CB -0.150 38.216 38.460 -0.156 0.000 1.273 67 Y HN 0.064 nan 8.280 nan 0.000 0.546 68 D N 4.475 125.011 120.400 0.226 0.000 2.570 68 D HA -0.048 4.591 4.640 -0.002 0.000 0.243 68 D C -1.782 174.577 176.300 0.097 0.000 1.171 68 D CA -1.157 52.924 54.000 0.135 0.000 0.879 68 D CB 0.996 41.900 40.800 0.175 0.000 1.143 68 D HN 0.272 nan 8.370 nan 0.000 0.511 69 P HA -0.126 nan 4.420 nan 0.000 0.218 69 P C 1.102 178.373 177.300 -0.048 0.000 1.146 69 P CA 1.078 64.190 63.100 0.021 0.000 0.813 69 P CB 0.161 31.856 31.700 -0.009 0.000 0.778 70 R N -0.715 119.692 120.500 -0.156 0.000 2.148 70 R HA -0.016 4.323 4.340 -0.002 0.000 0.227 70 R C 2.101 178.277 176.300 -0.206 0.000 1.103 70 R CA 0.840 56.688 56.100 -0.420 0.000 0.983 70 R CB -0.895 28.797 30.300 -1.013 0.000 0.874 70 R HN 0.272 nan 8.270 nan 0.000 0.451 71 L N -0.182 121.093 121.223 0.086 0.000 2.353 71 L HA -0.009 4.330 4.340 -0.002 0.000 0.220 71 L C 1.389 178.323 176.870 0.108 0.000 1.133 71 L CA 0.927 55.884 54.840 0.195 0.000 0.798 71 L CB -0.432 41.640 42.059 0.022 0.000 0.922 71 L HN 0.457 nan 8.230 nan 0.000 0.445 72 G N -0.769 108.073 108.800 0.070 0.000 2.160 72 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.251 72 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.251 72 G C 0.101 175.035 174.900 0.056 0.000 1.008 72 G CA 0.166 45.291 45.100 0.042 0.000 0.724 72 G HN 0.417 nan 8.290 nan 0.000 0.514 73 Y N 1.179 121.462 120.300 -0.029 0.000 2.377 73 Y HA 0.552 5.102 4.550 -0.001 0.000 0.330 73 Y C 0.307 176.199 175.900 -0.014 0.000 1.108 73 Y CA -0.434 57.647 58.100 -0.032 0.000 1.308 73 Y CB 0.821 39.253 38.460 -0.046 0.000 1.216 73 Y HN 0.278 nan 8.280 nan 0.000 0.518 74 E N 6.339 126.048 120.200 -0.819 0.000 2.129 74 E HA 0.054 4.403 4.350 -0.002 0.000 0.268 74 E C -1.642 174.210 176.600 -1.247 0.000 0.900 74 E CA -1.017 54.917 56.400 -0.777 0.000 0.755 74 E CB 0.990 30.374 29.700 -0.527 0.000 1.117 74 E HN 0.673 nan 8.360 nan 0.000 0.410 75 Y N 3.078 122.840 120.300 -0.897 0.000 2.632 75 Y HA -0.028 4.521 4.550 -0.002 0.000 0.329 75 Y C -0.791 174.827 175.900 -0.470 0.000 1.174 75 Y CA 0.440 58.257 58.100 -0.471 0.000 1.469 75 Y CB 0.213 38.661 38.460 -0.021 0.000 1.242 75 Y HN 0.490 nan 8.280 nan 0.000 0.540 76 H N 4.255 122.917 119.070 -0.681 0.000 2.539 76 H HA 0.676 5.231 4.556 -0.003 0.000 0.332 76 H C 0.345 175.162 175.328 -0.852 0.000 1.031 76 H CA -0.095 55.572 56.048 -0.635 0.000 1.206 76 H CB 1.325 30.918 29.762 -0.281 0.000 1.446 76 H HN 0.979 nan 8.280 nan 0.000 0.496 77 G N 0.439 108.855 108.800 -0.641 0.000 2.351 77 G HA2 0.305 4.264 3.960 -0.002 0.000 0.279 77 G HA3 0.305 4.264 3.960 -0.002 0.000 0.279 77 G C -0.355 174.538 174.900 -0.011 0.000 1.297 77 G CA -0.144 44.776 45.100 -0.300 0.000 0.886 77 G HN 0.579 nan 8.290 nan 0.000 0.493 78 A N -0.941 122.002 122.820 0.205 0.000 2.220 78 A HA 0.575 4.894 4.320 -0.002 0.000 0.211 78 A C 0.871 178.615 177.584 0.267 0.000 1.176 78 A CA 1.359 53.515 52.037 0.199 0.000 0.834 78 A CB -0.049 19.038 19.000 0.146 0.000 0.868 78 A HN 0.755 nan 8.150 nan 0.000 0.488 79 E N 1.620 122.071 120.200 0.420 0.000 2.417 79 E HA 0.147 4.496 4.350 -0.002 0.000 0.261 79 E C -0.212 176.527 176.600 0.231 0.000 1.000 79 E CA 0.773 57.344 56.400 0.286 0.000 0.919 79 E CB 0.478 30.282 29.700 0.173 0.000 0.955 79 E HN 0.485 nan 8.360 nan 0.000 0.455 80 D N 2.305 122.785 120.400 0.133 0.000 2.525 80 D HA 0.080 4.718 4.640 -0.002 0.000 0.231 80 D C -0.522 175.783 176.300 0.009 0.000 1.216 80 D CA -0.306 53.743 54.000 0.082 0.000 0.813 80 D CB -0.082 40.760 40.800 0.071 0.000 1.108 80 D HN 0.193 nan 8.370 nan 0.000 0.524 81 K N 0.714 121.104 120.400 -0.015 0.000 2.249 81 K HA 0.355 4.673 4.320 -0.002 0.000 0.280 81 K C -0.810 175.657 176.600 -0.222 0.000 1.033 81 K CA -0.462 55.718 56.287 -0.178 0.000 0.946 81 K CB 0.869 33.193 32.500 -0.294 0.000 1.005 81 K HN -0.015 nan 8.250 nan 0.000 0.469 82 D N 1.274 121.489 120.400 -0.308 0.000 2.181 82 D HA 0.277 4.916 4.640 -0.002 0.000 0.248 82 D C -0.932 175.084 176.300 -0.472 0.000 1.020 82 D CA -0.137 53.724 54.000 -0.233 0.000 0.891 82 D CB 0.708 41.433 40.800 -0.125 0.000 1.187 82 D HN 0.252 nan 8.370 nan 0.000 0.443 83 Y N 0.659 120.868 120.300 -0.152 0.000 2.446 83 Y HA 0.218 4.767 4.550 -0.002 0.000 0.345 83 Y C 1.307 177.155 175.900 -0.086 0.000 0.984 83 Y CA -0.685 57.318 58.100 -0.163 0.000 1.058 83 Y CB 1.895 40.129 38.460 -0.377 0.000 1.220 83 Y HN 0.170 nan 8.280 nan 0.000 0.455 84 Q N 0.858 120.668 119.800 0.016 0.000 2.302 84 Q HA 0.039 4.378 4.340 -0.002 0.000 0.202 84 Q C -0.515 175.311 176.000 -0.289 0.000 0.936 84 Q CA 0.861 56.554 55.803 -0.184 0.000 0.886 84 Q CB 0.296 28.834 28.738 -0.334 0.000 0.986 84 Q HN 0.771 nan 8.270 nan 0.000 0.487 85 H N -0.760 118.436 119.070 0.210 0.000 2.547 85 H HA 0.450 5.005 4.556 -0.002 0.000 0.342 85 H C -0.842 174.663 175.328 0.296 0.000 1.048 85 H CA -0.268 55.908 56.048 0.213 0.000 1.204 85 H CB 1.673 31.547 29.762 0.188 0.000 1.493 85 H HN -0.212 nan 8.280 nan 0.000 0.511 86 T N 1.932 116.690 114.554 0.341 0.000 2.912 86 T HA 0.803 5.151 4.350 -0.002 0.000 0.299 86 T C -0.909 173.892 174.700 0.169 0.000 1.052 86 T CA -0.766 61.494 62.100 0.267 0.000 0.996 86 T CB 1.757 70.760 68.868 0.225 0.000 1.070 86 T HN 0.759 nan 8.240 nan 0.000 0.465 87 A N 1.792 124.695 122.820 0.139 0.000 2.604 87 A HA 0.840 5.159 4.320 -0.002 0.000 0.295 87 A C -1.609 176.020 177.584 0.074 0.000 1.067 87 A CA -0.676 51.413 52.037 0.085 0.000 0.683 87 A CB 1.447 20.545 19.000 0.163 0.000 1.281 87 A HN 0.664 nan 8.150 nan 0.000 0.407 88 V N 0.869 120.725 119.914 -0.096 0.000 2.735 88 V HA 0.686 4.805 4.120 -0.002 0.000 0.310 88 V C -1.165 174.851 176.094 -0.130 0.000 1.061 88 V CA -0.361 61.932 62.300 -0.011 0.000 0.913 88 V CB 1.539 33.225 31.823 -0.228 0.000 1.005 88 V HN 0.733 nan 8.190 nan 0.000 0.428 89 F N 3.806 123.898 119.950 0.237 0.000 2.508 89 F HA 0.707 5.232 4.527 -0.002 0.000 0.325 89 F C -0.410 175.533 175.800 0.238 0.000 1.090 89 F CA -0.828 57.312 58.000 0.234 0.000 0.945 89 F CB 1.972 41.090 39.000 0.197 0.000 1.156 89 F HN 0.262 nan 8.300 nan 0.000 0.463 90 L N 2.396 123.828 121.223 0.348 0.000 2.319 90 L HA 0.365 4.704 4.340 -0.002 0.000 0.281 90 L C 0.930 177.955 176.870 0.259 0.000 1.005 90 L CA -0.189 54.820 54.840 0.282 0.000 0.828 90 L CB 1.255 43.420 42.059 0.177 0.000 1.227 90 L HN 0.711 nan 8.230 nan 0.000 0.415 91 S N 3.735 119.616 115.700 0.301 0.000 2.368 91 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 91 S C 0.652 175.367 174.600 0.192 0.000 1.029 91 S CA 1.296 59.636 58.200 0.233 0.000 0.988 91 S CB -0.385 62.989 63.200 0.290 0.000 0.838 91 S HN 0.833 nan 8.310 nan 0.000 0.462 92 H N -2.421 116.636 119.070 -0.021 0.000 2.883 92 H HA 0.673 5.228 4.556 -0.002 0.000 0.277 92 H C 0.575 175.927 175.328 0.040 0.000 1.451 92 H CA -0.300 55.716 56.048 -0.055 0.000 1.157 92 H CB 0.834 30.505 29.762 -0.152 0.000 1.851 92 H HN 0.102 nan 8.280 nan 0.000 0.566 93 A N -0.241 122.576 122.820 -0.005 0.000 2.123 93 A HA 0.037 4.355 4.320 -0.002 0.000 0.214 93 A C 0.472 178.186 177.584 0.217 0.000 1.152 93 A CA 0.106 52.199 52.037 0.093 0.000 0.728 93 A CB -1.286 17.787 19.000 0.122 0.000 0.814 93 A HN 0.675 nan 8.150 nan 0.000 0.464 94 H N -0.681 118.474 119.070 0.141 0.000 3.016 94 H HA 0.074 4.629 4.556 -0.002 0.000 0.345 94 H C 1.078 176.493 175.328 0.144 0.000 1.066 94 H CA -0.017 56.175 56.048 0.239 0.000 1.390 94 H CB 0.586 30.526 29.762 0.297 0.000 1.344 94 H HN 0.224 nan 8.280 nan 0.000 0.605 95 L N 1.623 122.971 121.223 0.208 0.000 2.131 95 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 95 L C 2.055 178.920 176.870 -0.009 0.000 1.092 95 L CA 1.084 55.898 54.840 -0.044 0.000 0.759 95 L CB -0.331 41.596 42.059 -0.220 0.000 0.903 95 L HN 0.798 nan 8.230 nan 0.000 0.435 96 D N -1.551 118.865 120.400 0.026 0.000 2.378 96 D HA -0.209 4.430 4.640 -0.002 0.000 0.222 96 D C 1.437 177.617 176.300 -0.199 0.000 0.980 96 D CA 1.162 55.126 54.000 -0.060 0.000 0.907 96 D CB -0.233 40.531 40.800 -0.060 0.000 0.899 96 D HN 0.519 nan 8.370 nan 0.000 0.527 97 H N -0.563 118.544 119.070 0.062 0.000 3.017 97 H HA 0.154 4.709 4.556 -0.002 0.000 0.255 97 H C 1.393 176.769 175.328 0.080 0.000 0.990 97 H CA 0.928 57.017 56.048 0.068 0.000 1.205 97 H CB 0.928 30.647 29.762 -0.071 0.000 1.460 97 H HN 0.262 nan 8.280 nan 0.000 0.478 98 S N -0.007 115.779 115.700 0.144 0.000 2.604 98 S HA 0.079 4.548 4.470 -0.002 0.000 0.235 98 S C 1.705 176.338 174.600 0.056 0.000 1.043 98 S CA -0.445 57.833 58.200 0.130 0.000 0.997 98 S CB 0.704 63.988 63.200 0.140 0.000 0.956 98 S HN 0.045 nan 8.310 nan 0.000 0.535 99 R N 1.673 122.157 120.500 -0.027 0.000 2.117 99 R HA -0.049 4.290 4.340 -0.002 0.000 0.243 99 R C 1.971 178.198 176.300 -0.121 0.000 1.143 99 R CA 2.119 58.146 56.100 -0.121 0.000 0.968 99 R CB -0.370 29.850 30.300 -0.133 0.000 0.863 99 R HN 0.753 nan 8.270 nan 0.000 0.444 100 M N -0.816 118.751 119.600 -0.055 0.000 2.576 100 M HA 0.222 4.701 4.480 -0.002 0.000 0.322 100 M C 1.075 177.487 176.300 0.187 0.000 1.184 100 M CA 0.134 55.373 55.300 -0.102 0.000 0.967 100 M CB 0.356 32.877 32.600 -0.132 0.000 1.372 100 M HN 0.077 nan 8.290 nan 0.000 0.509 101 I N -1.657 119.051 120.570 0.229 0.000 2.454 101 I HA -0.160 4.009 4.170 -0.002 0.000 0.254 101 I C 1.381 177.586 176.117 0.148 0.000 1.156 101 I CA 1.305 62.746 61.300 0.234 0.000 1.433 101 I CB -0.893 37.166 38.000 0.098 0.000 1.082 101 I HN 0.316 nan 8.210 nan 0.000 0.432 102 N N 0.660 119.418 118.700 0.096 0.000 2.453 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 102 N C 1.342 177.060 175.510 0.347 0.000 1.041 102 N CA 1.092 54.253 53.050 0.185 0.000 0.900 102 N CB -0.325 38.259 38.487 0.162 0.000 0.961 102 N HN 0.508 nan 8.380 nan 0.000 0.443 103 Y N 0.419 120.859 120.300 0.234 0.000 2.546 103 Y HA 0.173 4.722 4.550 -0.001 0.000 0.287 103 Y C 0.727 176.826 175.900 0.333 0.000 1.158 103 Y CA -1.051 57.208 58.100 0.264 0.000 1.307 103 Y CB -0.583 38.001 38.460 0.206 0.000 1.036 103 Y HN -0.024 nan 8.280 nan 0.000 0.532 104 L N 2.125 123.568 121.223 0.367 0.000 2.418 104 L HA 0.091 4.429 4.340 -0.002 0.000 0.274 104 L C 0.226 177.112 176.870 0.026 0.000 1.135 104 L CA -0.380 54.463 54.840 0.005 0.000 0.870 104 L CB -0.115 41.667 42.059 -0.463 0.000 1.154 104 L HN 0.015 nan 8.230 nan 0.000 0.462 105 D N 7.863 128.266 120.400 0.005 0.000 2.662 105 D HA -0.058 4.581 4.640 -0.002 0.000 0.233 105 D C -1.604 174.686 176.300 -0.017 0.000 1.129 105 D CA -1.100 52.906 54.000 0.011 0.000 0.851 105 D CB 1.151 41.940 40.800 -0.018 0.000 1.152 105 D HN 0.453 nan 8.370 nan 0.000 0.507 106 P HA -0.126 nan 4.420 nan 0.000 0.223 106 P C 0.761 178.050 177.300 -0.017 0.000 1.144 106 P CA 0.961 64.070 63.100 0.016 0.000 0.783 106 P CB 0.058 31.786 31.700 0.047 0.000 0.771 107 A N -0.522 122.285 122.820 -0.021 0.000 2.206 107 A HA 0.098 4.416 4.320 -0.002 0.000 0.211 107 A C 1.074 178.636 177.584 -0.038 0.000 1.158 107 A CA 0.434 52.457 52.037 -0.023 0.000 0.761 107 A CB -0.534 18.459 19.000 -0.013 0.000 0.801 107 A HN 0.081 nan 8.150 nan 0.000 0.473 108 V N 2.903 122.775 119.914 -0.070 0.000 2.370 108 V HA 0.269 4.388 4.120 -0.002 0.000 0.279 108 V C -2.271 173.729 176.094 -0.157 0.000 1.029 108 V CA -1.918 60.321 62.300 -0.101 0.000 0.870 108 V CB 1.304 33.035 31.823 -0.154 0.000 0.984 108 V HN 0.257 nan 8.190 nan 0.000 0.451 109 P HA 0.182 nan 4.420 nan 0.000 0.271 109 P C -0.916 176.122 177.300 -0.436 0.000 1.216 109 P CA -0.324 62.575 63.100 -0.334 0.000 0.776 109 P CB 1.155 32.649 31.700 -0.343 0.000 0.881 110 L N 4.732 125.634 121.223 -0.535 0.000 2.342 110 L HA 0.438 4.776 4.340 -0.002 0.000 0.276 110 L C -1.357 175.209 176.870 -0.506 0.000 0.997 110 L CA -0.852 53.730 54.840 -0.430 0.000 0.838 110 L CB 0.485 42.375 42.059 -0.281 0.000 1.224 110 L HN 0.207 nan 8.230 nan 0.000 0.416 111 Y N 3.064 123.151 120.300 -0.356 0.000 2.387 111 Y HA 0.809 5.358 4.550 -0.002 0.000 0.336 111 Y C 0.671 176.537 175.900 -0.057 0.000 1.067 111 Y CA -0.456 57.497 58.100 -0.244 0.000 1.114 111 Y CB 2.310 40.534 38.460 -0.393 0.000 1.208 111 Y HN 0.628 nan 8.280 nan 0.000 0.458 112 T N 1.880 116.537 114.554 0.173 0.000 2.718 112 T HA 0.382 4.731 4.350 -0.002 0.000 0.306 112 T C -1.728 173.034 174.700 0.104 0.000 1.485 112 T CA -0.660 61.527 62.100 0.145 0.000 0.997 112 T CB 0.749 69.666 68.868 0.082 0.000 1.504 112 T HN 0.341 nan 8.240 nan 0.000 0.497 113 L N 3.133 124.391 121.223 0.058 0.000 2.439 113 L HA 0.395 4.734 4.340 -0.002 0.000 0.269 113 L C 1.939 178.798 176.870 -0.018 0.000 1.179 113 L CA 0.373 55.218 54.840 0.008 0.000 0.828 113 L CB 0.834 42.867 42.059 -0.043 0.000 1.106 113 L HN 0.866 nan 8.230 nan 0.000 0.467 114 K N 1.177 121.565 120.400 -0.022 0.000 2.152 114 K HA -0.213 4.105 4.320 -0.002 0.000 0.206 114 K C 1.070 177.639 176.600 -0.051 0.000 1.048 114 K CA 1.800 58.071 56.287 -0.027 0.000 0.933 114 K CB -0.050 32.441 32.500 -0.016 0.000 0.721 114 K HN 0.555 nan 8.250 nan 0.000 0.447 115 E N 0.944 121.082 120.200 -0.104 0.000 2.077 115 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 115 E C 2.032 178.565 176.600 -0.111 0.000 0.989 115 E CA 1.931 58.232 56.400 -0.164 0.000 0.800 115 E CB -0.439 28.948 29.700 -0.522 0.000 0.746 115 E HN 0.372 nan 8.360 nan 0.000 0.452 116 T N 0.717 115.211 114.554 -0.101 0.000 2.708 116 T HA -0.193 4.156 4.350 -0.002 0.000 0.266 116 T C 1.794 176.483 174.700 -0.017 0.000 1.037 116 T CA 1.600 63.678 62.100 -0.037 0.000 1.146 116 T CB -0.202 68.663 68.868 -0.005 0.000 0.865 116 T HN 0.165 nan 8.240 nan 0.000 0.435 117 K N 0.755 121.140 120.400 -0.025 0.000 2.032 117 K HA -0.096 4.222 4.320 -0.002 0.000 0.209 117 K C 2.432 179.005 176.600 -0.045 0.000 1.048 117 K CA 1.456 57.722 56.287 -0.034 0.000 0.927 117 K CB -0.294 32.182 32.500 -0.040 0.000 0.712 117 K HN 0.255 nan 8.250 nan 0.000 0.441 118 M N 0.578 120.153 119.600 -0.043 0.000 2.065 118 M HA -0.197 4.282 4.480 -0.002 0.000 0.259 118 M C 1.992 178.252 176.300 -0.067 0.000 1.069 118 M CA 1.465 56.734 55.300 -0.052 0.000 1.110 118 M CB -0.104 32.472 32.600 -0.040 0.000 1.328 118 M HN 0.232 nan 8.290 nan 0.000 0.405 119 I N 0.483 121.026 120.570 -0.046 0.000 2.163 119 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 119 I C 2.294 178.336 176.117 -0.124 0.000 1.085 119 I CA 1.537 62.792 61.300 -0.076 0.000 1.347 119 I CB -1.230 36.765 38.000 -0.009 0.000 1.044 119 I HN 0.329 nan 8.210 nan 0.000 0.408 120 L N 0.693 121.879 121.223 -0.061 0.000 2.017 120 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 120 L C 2.284 179.120 176.870 -0.057 0.000 1.073 120 L CA 1.679 56.507 54.840 -0.020 0.000 0.745 120 L CB -1.122 40.968 42.059 0.052 0.000 0.894 120 L HN 0.277 nan 8.230 nan 0.000 0.432 121 N N -0.912 117.744 118.700 -0.074 0.000 2.104 121 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 121 N C 1.883 177.330 175.510 -0.105 0.000 1.024 121 N CA 1.718 54.714 53.050 -0.090 0.000 0.853 121 N CB -0.063 38.367 38.487 -0.095 0.000 1.008 121 N HN 0.299 nan 8.380 nan 0.000 0.424 122 S N 1.263 116.884 115.700 -0.131 0.000 2.357 122 S HA 0.056 4.525 4.470 -0.002 0.000 0.221 122 S C 2.184 176.664 174.600 -0.201 0.000 1.031 122 S CA 0.476 58.581 58.200 -0.158 0.000 0.982 122 S CB -0.159 62.936 63.200 -0.175 0.000 0.853 122 S HN 0.242 nan 8.310 nan 0.000 0.458 123 L N 1.436 122.485 121.223 -0.289 0.000 2.131 123 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 123 L C 1.781 178.514 176.870 -0.229 0.000 1.092 123 L CA 0.933 55.506 54.840 -0.445 0.000 0.759 123 L CB -0.426 41.029 42.059 -1.008 0.000 0.903 123 L HN 0.253 nan 8.230 nan 0.000 0.435 124 N N -0.132 118.515 118.700 -0.088 0.000 2.314 124 N HA -0.011 4.728 4.740 -0.002 0.000 0.200 124 N C 1.528 177.035 175.510 -0.004 0.000 1.135 124 N CA 0.035 53.112 53.050 0.044 0.000 0.835 124 N CB 0.112 38.658 38.487 0.098 0.000 0.989 124 N HN 0.065 nan 8.380 nan 0.000 0.478 125 R N 0.184 120.654 120.500 -0.050 0.000 2.133 125 R HA -0.130 4.209 4.340 -0.002 0.000 0.245 125 R C 0.808 177.095 176.300 -0.021 0.000 1.137 125 R CA 1.353 57.424 56.100 -0.048 0.000 0.947 125 R CB 0.049 30.306 30.300 -0.072 0.000 0.865 125 R HN 0.184 nan 8.270 nan 0.000 0.437 126 K N -0.964 119.429 120.400 -0.012 0.000 2.404 126 K HA 0.086 4.405 4.320 -0.002 0.000 0.194 126 K C 0.873 177.486 176.600 0.022 0.000 1.023 126 K CA 0.760 57.047 56.287 0.001 0.000 1.094 126 K CB 1.137 33.633 32.500 -0.007 0.000 0.841 126 K HN 0.495 nan 8.250 nan 0.000 0.523 127 G N 3.278 112.100 108.800 0.036 0.000 2.148 127 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.254 127 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.254 127 G C 0.133 175.065 174.900 0.055 0.000 0.981 127 G CA 0.787 45.918 45.100 0.051 0.000 0.670 127 G HN 0.489 nan 8.290 nan 0.000 0.528 128 D N -1.299 119.143 120.400 0.070 0.000 2.462 128 D HA 0.369 5.008 4.640 -0.002 0.000 0.221 128 D C 1.158 177.539 176.300 0.136 0.000 1.173 128 D CA -0.446 53.597 54.000 0.073 0.000 0.831 128 D CB -0.123 40.709 40.800 0.054 0.000 1.001 128 D HN 0.261 nan 8.370 nan 0.000 0.499 129 F N 0.929 120.873 119.950 -0.010 0.000 2.289 129 F HA 0.370 4.895 4.527 -0.002 0.000 0.280 129 F C 0.350 176.154 175.800 0.007 0.000 1.045 129 F CA 0.146 58.148 58.000 0.004 0.000 1.236 129 F CB 0.134 39.129 39.000 -0.007 0.000 1.116 129 F HN -0.195 nan 8.300 nan 0.000 0.550 130 L N 1.351 122.575 121.223 0.002 0.000 2.379 130 L HA 0.268 4.607 4.340 -0.002 0.000 0.269 130 L C -0.131 176.673 176.870 -0.110 0.000 1.084 130 L CA -0.876 53.895 54.840 -0.114 0.000 0.802 130 L CB 1.157 43.210 42.059 -0.011 0.000 1.175 130 L HN -0.075 nan 8.230 nan 0.000 0.448 131 I N 3.905 124.362 120.570 -0.188 0.000 2.742 131 I HA 0.004 4.173 4.170 -0.002 0.000 0.287 131 I C -1.780 174.219 176.117 -0.196 0.000 1.186 131 I CA -1.229 59.926 61.300 -0.241 0.000 1.417 131 I CB 0.092 37.831 38.000 -0.436 0.000 1.377 131 I HN 0.325 nan 8.210 nan 0.000 0.556 132 P HA 0.023 nan 4.420 nan 0.000 0.275 132 P C -0.388 176.946 177.300 0.056 0.000 1.228 132 P CA -0.385 62.717 63.100 0.003 0.000 0.786 132 P CB 0.969 32.676 31.700 0.012 0.000 0.927 133 S N 2.598 118.387 115.700 0.148 0.000 2.533 133 S HA 0.167 4.636 4.470 -0.002 0.000 0.282 133 S C -1.479 173.116 174.600 -0.009 0.000 1.304 133 S CA -1.128 57.186 58.200 0.190 0.000 1.063 133 S CB -0.360 62.961 63.200 0.201 0.000 0.881 133 S HN 0.232 nan 8.310 nan 0.000 0.493 134 P HA 0.059 nan 4.420 nan 0.000 0.231 134 P C -0.205 176.645 177.300 -0.751 0.000 1.158 134 P CA 0.861 63.625 63.100 -0.561 0.000 0.763 134 P CB -0.009 31.148 31.700 -0.905 0.000 0.805 135 F N -1.532 118.426 119.950 0.013 0.000 2.735 135 F HA 0.304 4.829 4.527 -0.002 0.000 0.308 135 F C 0.887 176.607 175.800 -0.134 0.000 1.112 135 F CA -0.272 57.698 58.000 -0.049 0.000 1.235 135 F CB 0.315 39.285 39.000 -0.051 0.000 1.027 135 F HN -0.225 nan 8.300 nan 0.000 0.528 136 E N -0.079 120.077 120.200 -0.072 0.000 2.445 136 E HA 0.262 4.611 4.350 -0.002 0.000 0.273 136 E C -0.430 176.137 176.600 -0.055 0.000 0.961 136 E CA -0.781 55.501 56.400 -0.197 0.000 0.807 136 E CB 1.335 30.665 29.700 -0.616 0.000 1.362 136 E HN -0.112 nan 8.360 nan 0.000 0.453 137 E N 1.181 121.381 120.200 -0.000 0.000 2.404 137 E HA -0.010 4.338 4.350 -0.002 0.000 0.261 137 E C 0.784 177.446 176.600 0.103 0.000 1.074 137 E CA 0.179 56.615 56.400 0.060 0.000 0.917 137 E CB 0.837 30.586 29.700 0.081 0.000 0.965 137 E HN 0.424 nan 8.360 nan 0.000 0.433 138 K N 1.668 122.110 120.400 0.069 0.000 2.103 138 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 138 K C 0.892 177.548 176.600 0.092 0.000 1.048 138 K CA 1.637 57.963 56.287 0.065 0.000 0.930 138 K CB 0.026 32.547 32.500 0.035 0.000 0.716 138 K HN 0.363 nan 8.250 nan 0.000 0.444 139 N N -0.137 118.618 118.700 0.093 0.000 2.362 139 N HA -0.041 4.698 4.740 -0.002 0.000 0.211 139 N C -0.204 175.373 175.510 0.111 0.000 1.170 139 N CA -0.266 52.831 53.050 0.079 0.000 0.828 139 N CB -0.391 38.121 38.487 0.042 0.000 1.034 139 N HN 0.032 nan 8.380 nan 0.000 0.475 140 F N 1.395 121.353 119.950 0.013 0.000 2.484 140 F HA 0.346 4.872 4.527 -0.002 0.000 0.360 140 F C -0.200 175.611 175.800 0.019 0.000 1.101 140 F CA 0.056 58.066 58.000 0.017 0.000 1.251 140 F CB 0.758 39.775 39.000 0.028 0.000 1.132 140 F HN -0.080 nan 8.300 nan 0.000 0.570 141 T N 6.460 120.552 114.554 -0.769 0.000 2.841 141 T HA 0.383 4.732 4.350 -0.002 0.000 0.285 141 T C -0.596 173.479 174.700 -1.040 0.000 0.991 141 T CA -0.867 60.879 62.100 -0.590 0.000 0.966 141 T CB 1.143 69.838 68.868 -0.289 0.000 0.962 141 T HN 0.748 nan 8.240 nan 0.000 0.438 142 R N 2.092 122.237 120.500 -0.592 0.000 2.861 142 R HA 0.254 4.593 4.340 -0.002 0.000 0.268 142 R C 0.008 176.158 176.300 -0.249 0.000 1.027 142 R CA -0.216 55.707 56.100 -0.296 0.000 1.163 142 R CB 0.227 30.584 30.300 0.096 0.000 1.060 142 R HN 0.291 nan 8.270 nan 0.000 0.483 143 E N 1.090 121.216 120.200 -0.124 0.000 2.373 143 E HA 0.121 4.470 4.350 -0.002 0.000 0.267 143 E C -0.365 176.147 176.600 -0.147 0.000 1.032 143 E CA 0.190 56.514 56.400 -0.128 0.000 0.889 143 E CB 0.765 30.418 29.700 -0.078 0.000 0.984 143 E HN 0.539 nan 8.360 nan 0.000 0.425 144 M N 2.787 122.297 119.600 -0.149 0.000 2.464 144 M HA 0.403 4.881 4.480 -0.002 0.000 0.308 144 M C -0.447 175.756 176.300 -0.162 0.000 1.127 144 M CA -0.778 54.423 55.300 -0.164 0.000 0.913 144 M CB 1.801 34.334 32.600 -0.113 0.000 1.689 144 M HN 0.262 nan 8.290 nan 0.000 0.445 145 I N 2.007 122.442 120.570 -0.226 0.000 2.301 145 I HA 0.303 4.471 4.170 -0.002 0.000 0.292 145 I C 0.767 176.868 176.117 -0.027 0.000 1.046 145 I CA -0.177 61.029 61.300 -0.157 0.000 1.282 145 I CB 0.966 38.782 38.000 -0.306 0.000 1.409 145 I HN 0.734 nan 8.210 nan 0.000 0.484 146 G N 7.510 116.306 108.800 -0.008 0.000 2.355 146 G HA2 0.580 4.539 3.960 -0.002 0.000 0.276 146 G HA3 0.580 4.539 3.960 -0.002 0.000 0.276 146 G C -0.470 174.459 174.900 0.049 0.000 1.198 146 G CA -0.369 44.740 45.100 0.016 0.000 0.876 146 G HN 0.436 nan 8.290 nan 0.000 0.478 147 L N 2.125 123.387 121.223 0.065 0.000 2.322 147 L HA 0.464 4.802 4.340 -0.002 0.000 0.269 147 L C -0.062 176.830 176.870 0.036 0.000 1.012 147 L CA -1.324 53.560 54.840 0.074 0.000 0.815 147 L CB 1.847 43.976 42.059 0.118 0.000 1.295 147 L HN 0.383 nan 8.230 nan 0.000 0.438 148 N N 0.631 119.349 118.700 0.030 0.000 2.489 148 N HA 0.256 4.995 4.740 -0.002 0.000 0.284 148 N C -0.794 174.721 175.510 0.009 0.000 1.158 148 N CA -0.706 52.353 53.050 0.014 0.000 0.965 148 N CB 1.109 39.604 38.487 0.015 0.000 1.195 148 N HN 0.419 nan 8.380 nan 0.000 0.506 149 K N 1.534 121.934 120.400 -0.001 0.000 2.530 149 K HA -0.091 4.227 4.320 -0.002 0.000 0.280 149 K C 0.148 176.748 176.600 -0.001 0.000 1.004 149 K CA 0.358 56.642 56.287 -0.004 0.000 1.071 149 K CB 0.075 32.571 32.500 -0.006 0.000 0.876 149 K HN 0.500 nan 8.250 nan 0.000 0.487 150 N N 0.558 119.256 118.700 -0.003 0.000 2.980 150 N HA -0.165 4.574 4.740 -0.002 0.000 0.219 150 N C -0.979 174.524 175.510 -0.011 0.000 0.883 150 N CA 1.192 54.236 53.050 -0.009 0.000 1.018 150 N CB -1.152 37.329 38.487 -0.010 0.000 1.041 150 N HN 0.672 nan 8.380 nan 0.000 0.592 151 D N 0.573 120.973 120.400 -0.001 0.000 2.488 151 D HA 0.226 4.865 4.640 -0.002 0.000 0.238 151 D C 0.385 176.676 176.300 -0.015 0.000 1.138 151 D CA 0.263 54.264 54.000 0.002 0.000 0.873 151 D CB 0.947 41.763 40.800 0.025 0.000 1.183 151 D HN 0.148 nan 8.370 nan 0.000 0.458 152 V N 2.580 122.478 119.914 -0.027 0.000 2.555 152 V HA 0.582 4.701 4.120 -0.002 0.000 0.302 152 V C -0.844 175.219 176.094 -0.052 0.000 1.038 152 V CA -0.705 61.564 62.300 -0.050 0.000 0.887 152 V CB 1.449 33.235 31.823 -0.062 0.000 0.991 152 V HN 0.301 nan 8.190 nan 0.000 0.434 153 I N 6.529 127.054 120.570 -0.076 0.000 2.404 153 I HA 0.557 4.726 4.170 -0.002 0.000 0.293 153 I C 0.120 176.201 176.117 -0.061 0.000 0.992 153 I CA -0.392 60.845 61.300 -0.106 0.000 1.149 153 I CB 1.766 39.597 38.000 -0.282 0.000 1.315 153 I HN 0.464 nan 8.210 nan 0.000 0.446 154 K N 5.086 125.459 120.400 -0.046 0.000 2.227 154 K HA 0.540 4.858 4.320 -0.002 0.000 0.280 154 K C -1.046 175.545 176.600 -0.014 0.000 1.041 154 K CA -0.433 55.835 56.287 -0.031 0.000 0.905 154 K CB 1.647 34.124 32.500 -0.038 0.000 1.068 154 K HN 0.315 nan 8.250 nan 0.000 0.470 155 V N 3.069 122.991 119.914 0.013 0.000 2.305 155 V HA 0.301 4.420 4.120 -0.002 0.000 0.275 155 V C 0.927 177.003 176.094 -0.030 0.000 1.020 155 V CA -0.221 62.105 62.300 0.043 0.000 0.811 155 V CB 0.388 32.319 31.823 0.181 0.000 1.031 155 V HN 1.069 nan 8.190 nan 0.000 0.439 156 G N 4.558 113.155 108.800 -0.338 0.000 2.611 156 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.301 156 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.301 156 G C 0.564 175.436 174.900 -0.046 0.000 1.233 156 G CA 0.698 45.620 45.100 -0.296 0.000 0.993 156 G HN 0.657 nan 8.290 nan 0.000 0.553 157 E N 0.307 120.570 120.200 0.104 0.000 2.489 157 E HA 0.204 4.552 4.350 -0.002 0.000 0.193 157 E C 0.781 177.394 176.600 0.021 0.000 1.057 157 E CA 0.034 56.496 56.400 0.104 0.000 0.866 157 E CB 0.296 30.152 29.700 0.260 0.000 0.916 157 E HN 0.482 nan 8.360 nan 0.000 0.500 158 I N 1.962 122.564 120.570 0.052 0.000 2.371 158 I HA 0.040 4.209 4.170 -0.002 0.000 0.290 158 I C 0.094 176.200 176.117 -0.018 0.000 1.028 158 I CA -0.157 61.150 61.300 0.011 0.000 1.345 158 I CB 1.143 39.187 38.000 0.073 0.000 1.407 158 I HN -0.147 nan 8.210 nan 0.000 0.501 159 S N 5.698 121.366 115.700 -0.053 0.000 2.454 159 S HA 0.637 5.106 4.470 -0.002 0.000 0.306 159 S C -0.425 174.106 174.600 -0.115 0.000 1.100 159 S CA -0.743 57.414 58.200 -0.072 0.000 1.087 159 S CB 2.088 65.243 63.200 -0.074 0.000 1.019 159 S HN 0.316 nan 8.310 nan 0.000 0.480 160 V N 2.523 122.335 119.914 -0.169 0.000 2.443 160 V HA 0.405 4.524 4.120 -0.002 0.000 0.293 160 V C -0.206 175.754 176.094 -0.225 0.000 1.021 160 V CA -0.644 61.471 62.300 -0.308 0.000 0.848 160 V CB 1.518 32.887 31.823 -0.758 0.000 0.998 160 V HN 0.936 nan 8.190 nan 0.000 0.424 161 E N 4.233 124.337 120.200 -0.160 0.000 2.174 161 E HA 0.528 4.877 4.350 -0.002 0.000 0.282 161 E C -1.035 175.510 176.600 -0.092 0.000 0.992 161 E CA -0.589 55.753 56.400 -0.096 0.000 0.803 161 E CB 1.712 31.378 29.700 -0.056 0.000 1.090 161 E HN 0.725 nan 8.360 nan 0.000 0.396 162 I N 5.036 125.571 120.570 -0.059 0.000 2.331 162 I HA 0.292 4.461 4.170 -0.002 0.000 0.292 162 I C -1.378 174.728 176.117 -0.019 0.000 0.998 162 I CA -0.646 60.632 61.300 -0.037 0.000 1.267 162 I CB 0.972 38.990 38.000 0.029 0.000 1.386 162 I HN 0.295 nan 8.210 nan 0.000 0.476 163 V N 9.306 129.202 119.914 -0.031 0.000 2.577 163 V HA 0.437 4.556 4.120 -0.002 0.000 0.303 163 V C -2.223 173.828 176.094 -0.071 0.000 1.042 163 V CA -1.567 60.727 62.300 -0.010 0.000 0.872 163 V CB 1.834 33.714 31.823 0.094 0.000 0.998 163 V HN 0.650 nan 8.190 nan 0.000 0.423 164 P HA 0.238 nan 4.420 nan 0.000 0.269 164 P C -0.718 176.513 177.300 -0.116 0.000 1.209 164 P CA 0.261 63.304 63.100 -0.094 0.000 0.776 164 P CB 1.269 32.930 31.700 -0.065 0.000 0.876 165 V N -1.452 118.359 119.914 -0.173 0.000 3.130 165 V HA 0.554 4.673 4.120 -0.002 0.000 0.310 165 V C -0.718 175.289 176.094 -0.144 0.000 1.158 165 V CA -1.220 60.965 62.300 -0.192 0.000 1.029 165 V CB 2.015 33.614 31.823 -0.373 0.000 1.057 165 V HN 0.364 nan 8.190 nan 0.000 0.436 166 D N 1.256 121.586 120.400 -0.117 0.000 2.325 166 D HA 0.526 5.164 4.640 -0.002 0.000 0.251 166 D C -0.630 175.624 176.300 -0.078 0.000 1.196 166 D CA 0.796 54.745 54.000 -0.086 0.000 0.866 166 D CB 0.305 41.053 40.800 -0.087 0.000 1.101 166 D HN 0.953 nan 8.370 nan 0.000 0.476 167 H N 1.135 120.083 119.070 -0.203 0.000 2.990 167 H HA 0.227 4.781 4.556 -0.002 0.000 0.343 167 H C -0.082 175.167 175.328 -0.131 0.000 1.270 167 H CA -0.787 55.114 56.048 -0.246 0.000 1.118 167 H CB 1.468 30.994 29.762 -0.394 0.000 1.861 167 H HN 0.296 nan 8.280 nan 0.000 0.544 168 D N 0.424 120.417 120.400 -0.679 0.000 2.349 168 D HA 0.131 4.770 4.640 -0.002 0.000 0.224 168 D C 0.124 176.337 176.300 -0.145 0.000 1.029 168 D CA 0.317 54.130 54.000 -0.313 0.000 0.879 168 D CB -0.170 40.495 40.800 -0.226 0.000 0.906 168 D HN 0.491 nan 8.370 nan 0.000 0.528 169 A N 0.524 123.169 122.820 -0.292 0.000 2.260 169 A HA 0.342 4.660 4.320 -0.002 0.000 0.308 169 A C -0.809 176.781 177.584 0.010 0.000 1.254 169 A CA -0.773 51.180 52.037 -0.141 0.000 0.874 169 A CB 0.013 18.754 19.000 -0.432 0.000 1.153 169 A HN 0.219 nan 8.150 nan 0.000 0.527 170 Y N 2.503 122.787 120.300 -0.027 0.000 2.717 170 Y HA 0.299 4.848 4.550 -0.002 0.000 0.330 170 Y C 1.366 177.249 175.900 -0.029 0.000 1.217 170 Y CA 1.393 59.486 58.100 -0.012 0.000 1.506 170 Y CB 0.355 38.802 38.460 -0.021 0.000 1.268 170 Y HN 1.503 nan 8.280 nan 0.000 0.561 171 G N 3.398 111.859 108.800 -0.565 0.000 2.136 171 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.242 171 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.242 171 G C 0.207 174.987 174.900 -0.200 0.000 0.989 171 G CA -0.069 44.755 45.100 -0.460 0.000 0.682 171 G HN 1.299 nan 8.290 nan 0.000 0.522 172 A N -0.101 122.630 122.820 -0.149 0.000 2.498 172 A HA 0.716 5.035 4.320 -0.002 0.000 0.239 172 A C 0.917 178.399 177.584 -0.170 0.000 1.068 172 A CA 1.324 53.278 52.037 -0.137 0.000 0.766 172 A CB 0.402 19.285 19.000 -0.194 0.000 1.003 172 A HN 2.155 nan 8.150 nan 0.000 0.497 173 S N 0.366 115.960 115.700 -0.175 0.000 2.685 173 S HA 0.899 5.367 4.470 -0.002 0.000 0.282 173 S C -0.491 173.926 174.600 -0.306 0.000 1.159 173 S CA -0.149 57.934 58.200 -0.195 0.000 0.833 173 S CB 1.627 64.773 63.200 -0.091 0.000 1.151 173 S HN 2.216 nan 8.310 nan 0.000 0.485 174 A N 0.392 122.998 122.820 -0.357 0.000 2.479 174 A HA 0.848 5.167 4.320 -0.002 0.000 0.296 174 A C -1.389 176.056 177.584 -0.232 0.000 1.121 174 A CA -0.984 50.767 52.037 -0.475 0.000 0.743 174 A CB 1.101 19.469 19.000 -1.053 0.000 1.323 174 A HN 0.876 nan 8.150 nan 0.000 0.415 175 L N 0.868 121.986 121.223 -0.175 0.000 2.341 175 L HA 0.517 4.856 4.340 -0.002 0.000 0.278 175 L C -1.109 175.731 176.870 -0.051 0.000 1.005 175 L CA -0.365 54.373 54.840 -0.170 0.000 0.818 175 L CB 1.525 43.351 42.059 -0.388 0.000 1.259 175 L HN 0.545 nan 8.230 nan 0.000 0.418 176 L N 4.969 126.193 121.223 0.002 0.000 2.262 176 L HA 0.525 4.864 4.340 -0.002 0.000 0.288 176 L C -0.508 176.395 176.870 0.055 0.000 1.035 176 L CA -0.202 54.723 54.840 0.141 0.000 0.820 176 L CB 1.175 43.374 42.059 0.234 0.000 1.204 176 L HN 0.475 nan 8.230 nan 0.000 0.424 177 I N 3.828 124.446 120.570 0.080 0.000 2.354 177 I HA 0.456 4.625 4.170 -0.002 0.000 0.292 177 I C -0.028 176.169 176.117 0.133 0.000 0.989 177 I CA -0.351 60.956 61.300 0.011 0.000 1.188 177 I CB 1.364 39.335 38.000 -0.049 0.000 1.342 177 I HN 0.535 nan 8.210 nan 0.000 0.457 178 R N 3.526 124.055 120.500 0.048 0.000 2.621 178 R HA 0.654 4.992 4.340 -0.002 0.000 0.292 178 R C -0.772 175.498 176.300 -0.048 0.000 0.969 178 R CA -0.703 55.421 56.100 0.040 0.000 0.887 178 R CB 2.555 32.840 30.300 -0.025 0.000 1.180 178 R HN 0.496 nan 8.270 nan 0.000 0.450 179 T N 1.755 116.260 114.554 -0.082 0.000 2.942 179 T HA 0.288 4.637 4.350 -0.002 0.000 0.289 179 T C -1.830 172.699 174.700 -0.285 0.000 1.044 179 T CA -2.296 59.632 62.100 -0.287 0.000 1.023 179 T CB 1.608 70.289 68.868 -0.312 0.000 1.123 179 T HN 0.239 nan 8.240 nan 0.000 0.512 180 P HA -0.123 nan 4.420 nan 0.000 0.217 180 P C 0.530 177.720 177.300 -0.183 0.000 1.151 180 P CA 1.243 64.213 63.100 -0.217 0.000 0.849 180 P CB 0.138 31.751 31.700 -0.144 0.000 0.787 181 D N -4.388 115.861 120.400 -0.252 0.000 2.431 181 D HA 0.038 4.677 4.640 -0.002 0.000 0.213 181 D C 0.342 176.273 176.300 -0.614 0.000 1.130 181 D CA 0.077 53.857 54.000 -0.366 0.000 0.834 181 D CB -0.334 40.248 40.800 -0.364 0.000 0.985 181 D HN 0.219 nan 8.370 nan 0.000 0.504 182 H N -0.208 118.848 119.070 -0.022 0.000 2.928 182 H HA 0.452 5.007 4.556 -0.002 0.000 0.371 182 H C -1.582 173.818 175.328 0.121 0.000 1.186 182 H CA -0.790 55.281 56.048 0.039 0.000 1.134 182 H CB 2.005 31.778 29.762 0.019 0.000 1.824 182 H HN -0.045 nan 8.280 nan 0.000 0.554 183 F N 4.073 124.088 119.950 0.108 0.000 2.659 183 F HA 0.447 4.972 4.527 -0.002 0.000 0.342 183 F C -1.082 174.743 175.800 0.042 0.000 1.168 183 F CA -1.100 56.922 58.000 0.037 0.000 1.003 183 F CB 0.228 39.233 39.000 0.008 0.000 1.267 183 F HN 0.471 nan 8.300 nan 0.000 0.463 184 I N 1.919 122.404 120.570 -0.141 0.000 2.957 184 I HA 0.844 5.013 4.170 -0.002 0.000 0.310 184 I C -1.158 174.795 176.117 -0.274 0.000 1.063 184 I CA -0.690 60.450 61.300 -0.265 0.000 1.033 184 I CB 2.587 40.547 38.000 -0.067 0.000 1.230 184 I HN 0.413 nan 8.210 nan 0.000 0.447 185 T N 2.782 117.216 114.554 -0.200 0.000 2.916 185 T HA 0.386 4.735 4.350 -0.002 0.000 0.298 185 T C -1.630 173.119 174.700 0.081 0.000 1.031 185 T CA -0.297 61.764 62.100 -0.066 0.000 0.993 185 T CB 1.247 70.049 68.868 -0.110 0.000 1.045 185 T HN 0.554 nan 8.240 nan 0.000 0.454 186 Y N 2.372 122.610 120.300 -0.103 0.000 2.328 186 Y HA 0.400 4.949 4.550 -0.002 0.000 0.336 186 Y C 1.490 177.307 175.900 -0.139 0.000 0.960 186 Y CA -1.006 57.023 58.100 -0.117 0.000 1.134 186 Y CB 1.386 39.621 38.460 -0.374 0.000 1.166 186 Y HN 0.751 nan 8.280 nan 0.000 0.464 187 T N 1.972 116.238 114.554 -0.481 0.000 2.995 187 T HA 0.291 4.640 4.350 -0.002 0.000 0.269 187 T C 1.266 175.407 174.700 -0.931 0.000 1.091 187 T CA 0.747 62.458 62.100 -0.649 0.000 1.128 187 T CB -0.803 67.852 68.868 -0.355 0.000 0.891 187 T HN 1.362 nan 8.240 nan 0.000 0.492 188 G N 1.706 109.628 108.800 -1.464 0.000 2.578 188 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.275 188 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.275 188 G C -1.002 173.487 174.900 -0.684 0.000 1.271 188 G CA 0.050 44.551 45.100 -0.999 0.000 0.941 188 G HN 0.572 nan 8.290 nan 0.000 0.564 189 D N 0.942 120.898 120.400 -0.740 0.000 2.177 189 D HA 0.660 5.298 4.640 -0.002 0.000 0.247 189 D C 0.440 176.196 176.300 -0.907 0.000 1.063 189 D CA 0.326 53.828 54.000 -0.830 0.000 0.867 189 D CB 1.485 41.551 40.800 -1.223 0.000 1.168 189 D HN 0.889 nan 8.370 nan 0.000 0.445 190 L N -0.720 120.197 121.223 -0.510 0.000 2.720 190 L HA 0.729 5.068 4.340 -0.002 0.000 0.261 190 L C -0.815 175.985 176.870 -0.118 0.000 1.046 190 L CA -1.239 53.409 54.840 -0.320 0.000 0.886 190 L CB 1.044 42.905 42.059 -0.329 0.000 1.493 190 L HN 0.545 nan 8.230 nan 0.000 0.407 191 R N -0.034 120.406 120.500 -0.100 0.000 2.762 191 R HA 0.793 5.131 4.340 -0.002 0.000 0.271 191 R C -1.176 175.077 176.300 -0.078 0.000 1.038 191 R CA -0.934 55.120 56.100 -0.077 0.000 0.906 191 R CB 1.297 31.448 30.300 -0.250 0.000 1.259 191 R HN 0.635 nan 8.270 nan 0.000 0.457 192 L N 0.282 121.493 121.223 -0.021 0.000 3.016 192 L HA 0.276 4.615 4.340 -0.002 0.000 0.267 192 L C 0.292 177.191 176.870 0.048 0.000 1.182 192 L CA -0.125 54.723 54.840 0.013 0.000 0.997 192 L CB 0.256 42.349 42.059 0.057 0.000 1.354 192 L HN 0.822 nan 8.230 nan 0.000 0.569 193 H N -2.690 116.395 119.070 0.025 0.000 2.475 193 H HA 0.571 5.126 4.556 -0.002 0.000 0.276 193 H C 0.381 175.730 175.328 0.036 0.000 1.126 193 H CA -0.224 55.842 56.048 0.030 0.000 1.023 193 H CB 0.206 29.990 29.762 0.036 0.000 1.669 193 H HN 0.020 nan 8.280 nan 0.000 0.573 194 G N -0.836 107.905 108.800 -0.098 0.000 2.887 194 G HA2 0.235 4.193 3.960 -0.002 0.000 0.277 194 G HA3 0.235 4.193 3.960 -0.002 0.000 0.277 194 G C -1.206 173.725 174.900 0.051 0.000 1.346 194 G CA -1.065 44.029 45.100 -0.010 0.000 1.058 194 G HN 0.450 nan 8.290 nan 0.000 0.535 195 H N -1.054 118.020 119.070 0.007 0.000 2.690 195 H HA 0.255 4.810 4.556 -0.002 0.000 0.365 195 H C 0.847 176.183 175.328 0.014 0.000 1.142 195 H CA 1.466 57.524 56.048 0.016 0.000 1.417 195 H CB 0.603 30.379 29.762 0.025 0.000 1.446 195 H HN 0.618 nan 8.280 nan 0.000 0.599 196 N N -0.465 118.051 118.700 -0.307 0.000 2.994 196 N HA -0.237 4.502 4.740 -0.002 0.000 0.221 196 N C 1.232 176.670 175.510 -0.121 0.000 0.900 196 N CA 1.026 53.988 53.050 -0.145 0.000 1.008 196 N CB -0.852 37.630 38.487 -0.008 0.000 1.053 196 N HN 0.787 nan 8.380 nan 0.000 0.580 197 R N 0.917 121.339 120.500 -0.130 0.000 2.139 197 R HA -0.119 4.219 4.340 -0.002 0.000 0.243 197 R C 1.108 177.370 176.300 -0.064 0.000 1.145 197 R CA 1.553 57.606 56.100 -0.078 0.000 0.976 197 R CB -0.278 29.991 30.300 -0.053 0.000 0.866 197 R HN 0.219 nan 8.270 nan 0.000 0.449 198 E N 0.988 121.133 120.200 -0.091 0.000 2.130 198 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 198 E C 1.896 178.475 176.600 -0.036 0.000 0.998 198 E CA 1.163 57.525 56.400 -0.064 0.000 0.806 198 E CB -0.096 29.555 29.700 -0.080 0.000 0.738 198 E HN 0.475 nan 8.360 nan 0.000 0.459 199 E N -0.117 120.058 120.200 -0.041 0.000 2.051 199 E HA -0.136 4.212 4.350 -0.002 0.000 0.192 199 E C 2.175 178.791 176.600 0.026 0.000 0.991 199 E CA 1.571 57.963 56.400 -0.014 0.000 0.799 199 E CB -0.755 28.925 29.700 -0.033 0.000 0.748 199 E HN 0.340 nan 8.360 nan 0.000 0.449 200 T N 0.521 115.083 114.554 0.013 0.000 2.867 200 T HA -0.079 4.269 4.350 -0.002 0.000 0.268 200 T C 2.111 176.887 174.700 0.127 0.000 1.057 200 T CA 0.736 62.887 62.100 0.085 0.000 1.136 200 T CB -0.164 68.716 68.868 0.020 0.000 0.874 200 T HN 0.038 nan 8.240 nan 0.000 0.466 201 L N 0.771 122.018 121.223 0.041 0.000 2.017 201 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 201 L C 3.307 180.172 176.870 -0.009 0.000 1.073 201 L CA 1.497 56.340 54.840 0.005 0.000 0.745 201 L CB -0.904 41.146 42.059 -0.015 0.000 0.894 201 L HN 0.386 nan 8.230 nan 0.000 0.432 202 A N -0.007 122.817 122.820 0.007 0.000 1.940 202 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 202 A C 2.168 179.761 177.584 0.016 0.000 1.176 202 A CA 1.809 53.847 52.037 0.001 0.000 0.631 202 A CB -0.879 18.126 19.000 0.009 0.000 0.814 202 A HN 0.456 nan 8.150 nan 0.000 0.446 203 F N 0.659 120.571 119.950 -0.063 0.000 2.095 203 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 203 F C 2.364 178.128 175.800 -0.060 0.000 1.104 203 F CA 1.646 59.607 58.000 -0.065 0.000 1.232 203 F CB -0.928 38.021 39.000 -0.085 0.000 0.987 203 F HN 0.281 nan 8.300 nan 0.000 0.475 204 C N 0.555 119.603 119.300 -0.420 0.000 2.413 204 C HA -0.163 4.296 4.460 -0.002 0.000 0.277 204 C C 2.697 177.451 174.990 -0.394 0.000 1.265 204 C CA 1.424 60.131 59.018 -0.519 0.000 1.752 204 C CB -1.229 26.376 27.740 -0.225 0.000 1.998 204 C HN 0.631 nan 8.230 nan 0.000 0.489 205 E N 1.414 121.464 120.200 -0.251 0.000 2.072 205 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 205 E C 2.082 178.574 176.600 -0.179 0.000 0.985 205 E CA 1.461 57.749 56.400 -0.186 0.000 0.801 205 E CB -0.230 29.399 29.700 -0.117 0.000 0.750 205 E HN 0.506 nan 8.360 nan 0.000 0.452 206 K N -0.452 119.842 120.400 -0.178 0.000 2.288 206 K HA 0.087 4.406 4.320 -0.002 0.000 0.201 206 K C 1.777 178.339 176.600 -0.063 0.000 1.048 206 K CA 0.730 56.946 56.287 -0.119 0.000 0.956 206 K CB 0.131 32.588 32.500 -0.072 0.000 0.746 206 K HN 0.147 nan 8.250 nan 0.000 0.461 207 A N 1.630 124.293 122.820 -0.262 0.000 2.169 207 A HA -0.033 4.286 4.320 -0.002 0.000 0.212 207 A C 0.785 178.292 177.584 -0.128 0.000 1.153 207 A CA 0.067 51.971 52.037 -0.223 0.000 0.756 207 A CB -0.119 18.423 19.000 -0.762 0.000 0.813 207 A HN 0.104 nan 8.150 nan 0.000 0.471 208 K N 0.454 120.743 120.400 -0.185 0.000 2.473 208 K HA -0.051 4.267 4.320 -0.002 0.000 0.277 208 K C -0.388 176.117 176.600 -0.158 0.000 1.052 208 K CA 0.756 56.852 56.287 -0.319 0.000 1.114 208 K CB -0.343 31.916 32.500 -0.403 0.000 0.869 208 K HN 0.678 nan 8.250 nan 0.000 0.481 209 H N -0.343 118.711 119.070 -0.028 0.000 3.022 209 H HA -0.183 4.371 4.556 -0.002 0.000 0.258 209 H C -0.062 175.280 175.328 0.023 0.000 1.212 209 H CA 0.681 56.733 56.048 0.006 0.000 1.126 209 H CB -1.623 28.161 29.762 0.036 0.000 1.267 209 H HN 0.645 nan 8.280 nan 0.000 0.345 210 T N -0.374 114.144 114.554 -0.060 0.000 2.946 210 T HA -0.024 4.325 4.350 -0.002 0.000 0.311 210 T C 1.579 176.157 174.700 -0.203 0.000 1.063 210 T CA 0.781 62.610 62.100 -0.452 0.000 1.139 210 T CB 0.937 69.273 68.868 -0.887 0.000 0.994 210 T HN 0.512 nan 8.240 nan 0.000 0.547 211 E N 2.318 122.421 120.200 -0.162 0.000 2.097 211 E HA -0.051 4.297 4.350 -0.002 0.000 0.196 211 E C 0.289 176.857 176.600 -0.054 0.000 1.000 211 E CA 1.125 57.505 56.400 -0.033 0.000 0.804 211 E CB 0.045 29.762 29.700 0.028 0.000 0.740 211 E HN 0.497 nan 8.360 nan 0.000 0.454 212 L N 0.257 121.411 121.223 -0.114 0.000 2.541 212 L HA 0.323 4.661 4.340 -0.002 0.000 0.266 212 L C -1.937 174.900 176.870 -0.056 0.000 0.966 212 L CA -0.650 54.163 54.840 -0.046 0.000 0.871 212 L CB 1.701 43.757 42.059 -0.005 0.000 1.232 212 L HN -0.010 nan 8.230 nan 0.000 0.408 213 L N 5.549 126.763 121.223 -0.015 0.000 2.264 213 L HA 0.592 4.931 4.340 -0.002 0.000 0.287 213 L C -0.737 176.190 176.870 0.094 0.000 1.039 213 L CA 0.024 54.871 54.840 0.013 0.000 0.829 213 L CB 1.051 43.104 42.059 -0.010 0.000 1.211 213 L HN 0.633 nan 8.230 nan 0.000 0.427 214 M N 7.010 126.711 119.600 0.168 0.000 2.077 214 M HA 0.416 4.895 4.480 -0.002 0.000 0.348 214 M C -0.453 175.979 176.300 0.220 0.000 1.252 214 M CA 0.340 55.806 55.300 0.277 0.000 1.096 214 M CB 0.888 33.759 32.600 0.452 0.000 1.568 214 M HN 0.664 nan 8.290 nan 0.000 0.456 215 M N 3.432 123.124 119.600 0.152 0.000 2.386 215 M HA 0.396 4.875 4.480 -0.002 0.000 0.293 215 M C -0.748 175.589 176.300 0.061 0.000 1.120 215 M CA -0.646 54.692 55.300 0.063 0.000 0.909 215 M CB 2.283 34.915 32.600 0.052 0.000 1.661 215 M HN 0.719 nan 8.290 nan 0.000 0.452 216 E N 2.438 122.639 120.200 0.001 0.000 2.392 216 E HA 0.555 4.904 4.350 -0.002 0.000 0.259 216 E C 0.054 176.676 176.600 0.037 0.000 1.108 216 E CA -0.332 56.084 56.400 0.027 0.000 0.916 216 E CB 0.716 30.358 29.700 -0.097 0.000 0.989 216 E HN 0.802 nan 8.360 nan 0.000 0.432 217 G N 1.146 109.975 108.800 0.048 0.000 4.831 217 G HA2 0.212 4.171 3.960 -0.002 0.000 0.231 217 G HA3 0.212 4.171 3.960 -0.002 0.000 0.231 217 G C 0.335 175.209 174.900 -0.043 0.000 1.006 217 G CA -0.342 44.762 45.100 0.006 0.000 0.792 217 G HN 0.368 nan 8.290 nan 0.000 0.546 218 V N 1.231 121.109 119.914 -0.060 0.000 2.295 218 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 218 V C 3.003 179.054 176.094 -0.072 0.000 1.049 218 V CA 2.776 64.984 62.300 -0.154 0.000 1.024 218 V CB -0.206 31.326 31.823 -0.484 0.000 0.648 218 V HN 0.668 nan 8.190 nan 0.000 0.447 219 S N 0.677 116.395 115.700 0.031 0.000 2.547 219 S HA -0.024 4.444 4.470 -0.002 0.000 0.235 219 S C 1.513 176.150 174.600 0.062 0.000 0.980 219 S CA 1.243 59.508 58.200 0.108 0.000 0.941 219 S CB -0.666 62.616 63.200 0.136 0.000 0.763 219 S HN 0.794 nan 8.310 nan 0.000 0.532 220 I N -2.367 118.184 120.570 -0.031 0.000 4.025 220 I HA 0.418 4.587 4.170 -0.002 0.000 0.336 220 I C 1.093 177.110 176.117 -0.167 0.000 1.390 220 I CA -0.351 60.918 61.300 -0.052 0.000 1.099 220 I CB 0.221 38.201 38.000 -0.033 0.000 1.049 220 I HN 0.008 nan 8.210 nan 0.000 0.394 221 S N 0.868 116.331 115.700 -0.395 0.000 2.527 221 S HA 0.283 4.752 4.470 -0.002 0.000 0.222 221 S C 0.212 174.321 174.600 -0.818 0.000 0.985 221 S CA 0.648 58.412 58.200 -0.728 0.000 0.921 221 S CB -0.216 62.329 63.200 -1.092 0.000 0.772 221 S HN 0.441 nan 8.310 nan 0.000 0.529 222 F N 0.711 120.651 119.950 -0.017 0.000 2.579 222 F HA 0.504 5.030 4.527 -0.002 0.000 0.324 222 F C -2.742 173.058 175.800 0.001 0.000 1.058 222 F CA -3.118 54.877 58.000 -0.010 0.000 0.944 222 F CB 0.084 39.079 39.000 -0.008 0.000 1.245 222 F HN -0.295 nan 8.300 nan 0.000 0.477 223 P HA 0.104 nan 4.420 nan 0.000 0.267 223 P C -0.734 176.647 177.300 0.135 0.000 1.209 223 P CA 0.437 63.607 63.100 0.117 0.000 0.763 223 P CB 0.355 32.108 31.700 0.089 0.000 0.816 224 E N 0.946 121.208 120.200 0.104 0.000 2.300 224 E HA -0.119 4.230 4.350 -0.002 0.000 0.238 224 E C -0.573 176.059 176.600 0.053 0.000 1.186 224 E CA 0.343 56.784 56.400 0.068 0.000 0.717 224 E CB -1.091 28.642 29.700 0.055 0.000 1.212 224 E HN 0.561 nan 8.360 nan 0.000 0.415 225 R N 0.252 120.782 120.500 0.051 0.000 2.836 225 R HA 0.618 4.957 4.340 -0.002 0.000 0.269 225 R C -0.358 175.962 176.300 0.034 0.000 1.010 225 R CA -0.737 55.387 56.100 0.039 0.000 0.930 225 R CB 1.810 32.133 30.300 0.039 0.000 1.218 225 R HN 0.019 nan 8.270 nan 0.000 0.473 226 E N 1.659 121.875 120.200 0.027 0.000 2.466 226 E HA 0.215 4.564 4.350 -0.002 0.000 0.308 226 E C -2.178 174.434 176.600 0.020 0.000 0.933 226 E CA -1.103 55.312 56.400 0.023 0.000 0.800 226 E CB 2.137 31.850 29.700 0.022 0.000 1.434 226 E HN 0.529 nan 8.360 nan 0.000 0.389 227 P HA 0.396 nan 4.420 nan 0.000 0.289 227 P C 0.135 177.447 177.300 0.021 0.000 1.319 227 P CA -0.079 63.033 63.100 0.020 0.000 0.803 227 P CB 0.804 32.514 31.700 0.017 0.000 2.062 228 D N -0.716 119.696 120.400 0.021 0.000 2.562 228 D HA 0.286 4.924 4.640 -0.002 0.000 0.271 228 D C -1.829 174.482 176.300 0.019 0.000 1.198 228 D CA -0.356 53.658 54.000 0.022 0.000 1.071 228 D CB -1.162 39.654 40.800 0.026 0.000 1.011 228 D HN 0.097 nan 8.370 nan 0.000 0.327 229 P HA 0.424 nan 4.420 nan 0.000 0.312 229 P C -1.460 175.852 177.300 0.021 0.000 1.308 229 P CA -0.466 62.645 63.100 0.019 0.000 0.743 229 P CB 0.308 32.017 31.700 0.015 0.000 1.364 230 A N 0.152 122.986 122.820 0.023 0.000 2.343 230 A HA 0.473 4.791 4.320 -0.002 0.000 0.305 230 A C -0.153 177.447 177.584 0.028 0.000 1.308 230 A CA 0.180 52.231 52.037 0.022 0.000 0.949 230 A CB -0.927 18.086 19.000 0.021 0.000 1.148 230 A HN 0.486 nan 8.150 nan 0.000 0.545 231 Q N 2.251 122.061 119.800 0.018 0.000 2.438 231 Q HA 0.443 4.781 4.340 -0.002 0.000 0.272 231 Q C -1.465 174.522 176.000 -0.023 0.000 0.994 231 Q CA -0.615 55.194 55.803 0.012 0.000 0.887 231 Q CB 1.416 30.177 28.738 0.038 0.000 1.432 231 Q HN 0.707 nan 8.270 nan 0.000 0.392 232 I N 2.583 123.113 120.570 -0.066 0.000 2.598 232 I HA 0.198 4.367 4.170 -0.002 0.000 0.284 232 I C 0.166 176.195 176.117 -0.148 0.000 1.140 232 I CA 0.104 61.316 61.300 -0.147 0.000 1.420 232 I CB 0.858 38.687 38.000 -0.285 0.000 1.387 232 I HN 0.629 nan 8.210 nan 0.000 0.553 233 A N 7.622 130.370 122.820 -0.119 0.000 2.279 233 A HA 0.539 4.858 4.320 -0.002 0.000 0.306 233 A C -0.308 177.212 177.584 -0.107 0.000 1.300 233 A CA -0.417 51.572 52.037 -0.080 0.000 0.925 233 A CB 0.304 19.289 19.000 -0.025 0.000 1.152 233 A HN 0.486 nan 8.150 nan 0.000 0.544 234 V N 3.992 123.837 119.914 -0.115 0.000 2.481 234 V HA 0.271 4.390 4.120 -0.002 0.000 0.286 234 V C 1.303 177.375 176.094 -0.037 0.000 1.042 234 V CA 0.208 62.461 62.300 -0.080 0.000 0.928 234 V CB 1.462 33.231 31.823 -0.089 0.000 0.986 234 V HN 0.950 nan 8.190 nan 0.000 0.462 235 V N 1.365 121.286 119.914 0.011 0.000 3.431 235 V HA 0.371 4.490 4.120 -0.002 0.000 0.253 235 V C 0.610 176.701 176.094 -0.005 0.000 1.184 235 V CA 0.978 63.264 62.300 -0.023 0.000 1.104 235 V CB 0.323 32.153 31.823 0.012 0.000 0.799 235 V HN 0.884 nan 8.190 nan 0.000 0.462 236 S N -1.867 113.880 115.700 0.078 0.000 2.643 236 S HA 0.462 4.931 4.470 -0.002 0.000 0.270 236 S C 0.313 175.005 174.600 0.153 0.000 1.166 236 S CA -0.304 57.999 58.200 0.171 0.000 0.815 236 S CB 1.617 64.902 63.200 0.141 0.000 1.139 236 S HN 0.080 nan 8.310 nan 0.000 0.472 237 E N 1.311 121.604 120.200 0.156 0.000 2.077 237 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 237 E C 1.938 178.578 176.600 0.067 0.000 0.989 237 E CA 1.704 58.161 56.400 0.096 0.000 0.800 237 E CB -0.238 29.511 29.700 0.081 0.000 0.746 237 E HN 0.819 nan 8.360 nan 0.000 0.452 238 E N 1.032 121.276 120.200 0.073 0.000 2.106 238 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 238 E C 1.614 178.238 176.600 0.039 0.000 0.984 238 E CA 1.243 57.670 56.400 0.045 0.000 0.806 238 E CB -0.393 29.337 29.700 0.050 0.000 0.750 238 E HN 0.148 nan 8.360 nan 0.000 0.458 239 D N 1.164 121.604 120.400 0.067 0.000 2.144 239 D HA -0.120 4.518 4.640 -0.002 0.000 0.199 239 D C 2.223 178.627 176.300 0.174 0.000 0.984 239 D CA 0.767 54.823 54.000 0.093 0.000 0.834 239 D CB -0.170 40.703 40.800 0.122 0.000 0.955 239 D HN 0.210 nan 8.370 nan 0.000 0.465 240 L N -0.274 121.025 121.223 0.127 0.000 1.990 240 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 240 L C 2.234 179.138 176.870 0.058 0.000 1.072 240 L CA 1.290 56.184 54.840 0.091 0.000 0.755 240 L CB -0.260 41.816 42.059 0.029 0.000 0.889 240 L HN -0.016 nan 8.230 nan 0.000 0.432 241 V N -0.318 119.600 119.914 0.008 0.000 2.407 241 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 241 V C 2.482 178.555 176.094 -0.035 0.000 1.055 241 V CA 1.976 64.253 62.300 -0.039 0.000 1.049 241 V CB -0.701 31.087 31.823 -0.058 0.000 0.662 241 V HN 0.549 nan 8.190 nan 0.000 0.455 242 Q N -0.977 118.805 119.800 -0.030 0.000 2.135 242 Q HA -0.221 4.117 4.340 -0.002 0.000 0.204 242 Q C 2.301 178.237 176.000 -0.106 0.000 0.981 242 Q CA 1.654 57.409 55.803 -0.079 0.000 0.856 242 Q CB -0.257 28.416 28.738 -0.109 0.000 0.902 242 Q HN 0.720 nan 8.270 nan 0.000 0.425 243 H N 0.291 119.331 119.070 -0.050 0.000 2.387 243 H HA -0.082 4.473 4.556 -0.002 0.000 0.299 243 H C 2.176 177.461 175.328 -0.071 0.000 1.090 243 H CA 0.972 56.988 56.048 -0.053 0.000 1.332 243 H CB -0.044 29.688 29.762 -0.050 0.000 1.386 243 H HN 0.252 nan 8.280 nan 0.000 0.516 244 L N 0.576 121.816 121.223 0.029 0.000 1.994 244 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 244 L C 2.466 179.295 176.870 -0.067 0.000 1.071 244 L CA 1.058 55.865 54.840 -0.056 0.000 0.745 244 L CB -0.409 41.577 42.059 -0.123 0.000 0.892 244 L HN 0.040 nan 8.230 nan 0.000 0.431 245 V N 0.236 120.108 119.914 -0.069 0.000 2.282 245 V HA -0.363 3.755 4.120 -0.002 0.000 0.249 245 V C 2.729 178.791 176.094 -0.054 0.000 1.057 245 V CA 2.350 64.610 62.300 -0.066 0.000 1.032 245 V CB -0.861 30.923 31.823 -0.065 0.000 0.645 245 V HN 0.531 nan 8.190 nan 0.000 0.447 246 R N -0.269 120.199 120.500 -0.053 0.000 2.083 246 R HA -0.165 4.174 4.340 -0.002 0.000 0.237 246 R C 2.326 178.610 176.300 -0.027 0.000 1.137 246 R CA 1.804 57.877 56.100 -0.045 0.000 0.951 246 R CB -0.346 29.916 30.300 -0.062 0.000 0.851 246 R HN 0.464 nan 8.270 nan 0.000 0.434 247 L N 0.469 121.680 121.223 -0.019 0.000 2.083 247 L HA -0.171 4.167 4.340 -0.002 0.000 0.209 247 L C 2.382 179.236 176.870 -0.026 0.000 1.083 247 L CA 1.504 56.332 54.840 -0.019 0.000 0.752 247 L CB -0.324 41.719 42.059 -0.027 0.000 0.899 247 L HN 0.338 nan 8.230 nan 0.000 0.433 248 E N -0.043 120.136 120.200 -0.036 0.000 2.047 248 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 248 E C 2.339 178.925 176.600 -0.023 0.000 0.987 248 E CA 0.969 57.351 56.400 -0.030 0.000 0.799 248 E CB -0.074 29.601 29.700 -0.041 0.000 0.752 248 E HN 0.457 nan 8.360 nan 0.000 0.449 249 L N 1.213 122.419 121.223 -0.027 0.000 2.141 249 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 249 L C 2.360 179.219 176.870 -0.018 0.000 1.094 249 L CA 1.126 55.951 54.840 -0.024 0.000 0.763 249 L CB -0.460 41.581 42.059 -0.029 0.000 0.908 249 L HN 0.212 nan 8.230 nan 0.000 0.437 250 E N -0.783 119.408 120.200 -0.016 0.000 2.476 250 E HA -0.036 4.313 4.350 -0.002 0.000 0.191 250 E C -0.048 176.549 176.600 -0.006 0.000 1.064 250 E CA 0.136 56.530 56.400 -0.011 0.000 0.866 250 E CB -0.007 29.688 29.700 -0.009 0.000 0.952 250 E HN 0.457 nan 8.360 nan 0.000 0.492 251 N N 1.714 120.410 118.700 -0.006 0.000 2.672 251 N HA 0.109 4.847 4.740 -0.002 0.000 0.295 251 N C -2.135 173.376 175.510 0.001 0.000 1.924 251 N CA -0.889 52.161 53.050 -0.000 0.000 0.851 251 N CB 1.497 39.986 38.487 0.003 0.000 1.281 251 N HN 0.151 nan 8.380 nan 0.000 0.494 252 P HA -0.060 nan 4.420 nan 0.000 0.221 252 P C 0.205 177.505 177.300 -0.001 0.000 1.150 252 P CA 1.142 64.239 63.100 -0.006 0.000 0.800 252 P CB 0.408 32.101 31.700 -0.011 0.000 0.787 253 N N 0.414 119.117 118.700 0.005 0.000 2.851 253 N HA 0.259 4.998 4.740 -0.002 0.000 0.248 253 N C -0.932 174.591 175.510 0.021 0.000 1.221 253 N CA -0.475 52.581 53.050 0.010 0.000 0.847 253 N CB 0.059 38.549 38.487 0.005 0.000 1.150 253 N HN -0.096 nan 8.380 nan 0.000 0.507 254 R N 1.183 121.703 120.500 0.033 0.000 2.725 254 R HA 0.094 4.433 4.340 -0.002 0.000 0.254 254 R C -1.535 174.808 176.300 0.071 0.000 1.076 254 R CA -0.623 55.505 56.100 0.045 0.000 0.940 254 R CB 0.845 31.166 30.300 0.035 0.000 1.260 254 R HN 0.452 nan 8.270 nan 0.000 0.466 255 Q N 4.738 124.595 119.800 0.094 0.000 2.271 255 Q HA 0.210 4.549 4.340 -0.002 0.000 0.273 255 Q C -0.889 175.175 176.000 0.106 0.000 1.051 255 Q CA 0.361 56.251 55.803 0.144 0.000 0.901 255 Q CB 0.480 29.327 28.738 0.181 0.000 1.174 255 Q HN 0.425 nan 8.270 nan 0.000 0.385 256 I N 4.319 124.955 120.570 0.109 0.000 2.418 256 I HA 0.363 4.532 4.170 -0.002 0.000 0.287 256 I C -0.104 176.008 176.117 -0.008 0.000 1.008 256 I CA -0.735 60.598 61.300 0.055 0.000 1.104 256 I CB 1.831 39.860 38.000 0.047 0.000 1.264 256 I HN 0.651 nan 8.210 nan 0.000 0.438 257 T N 2.677 117.200 114.554 -0.051 0.000 2.907 257 T HA 0.848 5.197 4.350 -0.002 0.000 0.290 257 T C -0.684 174.131 174.700 0.191 0.000 1.066 257 T CA -0.749 61.270 62.100 -0.135 0.000 1.012 257 T CB 2.387 70.942 68.868 -0.520 0.000 1.184 257 T HN 0.539 nan 8.240 nan 0.000 0.522 258 F N -0.788 119.151 119.950 -0.018 0.000 2.741 258 F HA 0.857 5.383 4.527 -0.002 0.000 0.313 258 F C -1.687 174.216 175.800 0.171 0.000 1.153 258 F CA -1.028 56.935 58.000 -0.061 0.000 0.931 258 F CB 1.557 40.488 39.000 -0.116 0.000 1.335 258 F HN 0.768 nan 8.300 nan 0.000 0.460 259 N N -0.538 118.097 118.700 -0.107 0.000 2.494 259 N HA 0.758 5.497 4.740 -0.002 0.000 0.270 259 N C -1.146 174.351 175.510 -0.023 0.000 1.285 259 N CA -0.093 52.869 53.050 -0.147 0.000 0.812 259 N CB 2.569 41.182 38.487 0.211 0.000 1.557 259 N HN 1.253 nan 8.380 nan 0.000 0.487 260 G N -0.471 108.386 108.800 0.095 0.000 2.949 260 G HA2 0.404 4.363 3.960 -0.002 0.000 0.285 260 G HA3 0.404 4.363 3.960 -0.002 0.000 0.285 260 G C -1.949 173.149 174.900 0.330 0.000 1.395 260 G CA -0.355 44.824 45.100 0.131 0.000 0.901 260 G HN 0.384 nan 8.290 nan 0.000 0.519 261 Y N 1.845 122.283 120.300 0.230 0.000 2.341 261 Y HA 0.419 4.968 4.550 -0.002 0.000 0.340 261 Y C -1.200 174.894 175.900 0.324 0.000 0.997 261 Y CA -2.122 56.114 58.100 0.227 0.000 1.149 261 Y CB 2.361 40.913 38.460 0.152 0.000 1.171 261 Y HN 0.275 nan 8.280 nan 0.000 0.494 262 P HA -0.170 nan 4.420 nan 0.000 0.222 262 P C 0.893 178.103 177.300 -0.150 0.000 1.147 262 P CA 1.658 64.592 63.100 -0.277 0.000 0.790 262 P CB 0.126 31.550 31.700 -0.461 0.000 0.780 263 A N 0.065 122.862 122.820 -0.039 0.000 2.015 263 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 263 A C 1.737 179.458 177.584 0.229 0.000 1.163 263 A CA 0.955 53.082 52.037 0.150 0.000 0.646 263 A CB -1.280 17.966 19.000 0.409 0.000 0.806 263 A HN 0.124 nan 8.150 nan 0.000 0.448 264 N N 1.020 119.919 118.700 0.330 0.000 3.178 264 N HA 0.180 4.919 4.740 -0.002 0.000 0.300 264 N C 0.856 176.576 175.510 0.350 0.000 1.242 264 N CA 0.054 53.284 53.050 0.301 0.000 1.192 264 N CB 0.138 38.788 38.487 0.273 0.000 1.463 264 N HN 0.098 nan 8.380 nan 0.000 0.539 265 V N 1.005 121.054 119.914 0.225 0.000 2.407 265 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 265 V C 2.075 178.342 176.094 0.289 0.000 1.055 265 V CA 1.405 63.806 62.300 0.168 0.000 1.049 265 V CB -0.308 31.395 31.823 -0.200 0.000 0.662 265 V HN 0.536 nan 8.190 nan 0.000 0.455 266 E N 0.013 120.365 120.200 0.253 0.000 2.110 266 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 266 E C 2.444 179.116 176.600 0.120 0.000 0.988 266 E CA 1.205 57.733 56.400 0.213 0.000 0.804 266 E CB -0.161 29.674 29.700 0.225 0.000 0.745 266 E HN 0.478 nan 8.360 nan 0.000 0.458 267 R N 0.063 120.638 120.500 0.126 0.000 2.073 267 R HA -0.163 4.175 4.340 -0.002 0.000 0.234 267 R C 2.148 178.436 176.300 -0.021 0.000 1.134 267 R CA 1.345 57.455 56.100 0.017 0.000 0.952 267 R CB -0.228 30.050 30.300 -0.036 0.000 0.850 267 R HN 0.087 nan 8.270 nan 0.000 0.433 268 F N 0.555 120.557 119.950 0.087 0.000 2.095 268 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 268 F C 2.597 178.423 175.800 0.043 0.000 1.104 268 F CA 1.535 59.597 58.000 0.105 0.000 1.232 268 F CB -0.671 38.405 39.000 0.127 0.000 0.987 268 F HN 0.180 nan 8.300 nan 0.000 0.475 269 A N 0.166 123.097 122.820 0.185 0.000 1.865 269 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 269 A C 2.319 179.868 177.584 -0.058 0.000 1.191 269 A CA 1.773 53.812 52.037 0.004 0.000 0.623 269 A CB -0.566 18.305 19.000 -0.214 0.000 0.826 269 A HN 0.193 nan 8.150 nan 0.000 0.444 270 K N -0.406 119.950 120.400 -0.074 0.000 2.097 270 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 270 K C 1.899 178.448 176.600 -0.086 0.000 1.049 270 K CA 1.320 57.551 56.287 -0.094 0.000 0.933 270 K CB -0.588 31.858 32.500 -0.090 0.000 0.717 270 K HN 0.613 nan 8.250 nan 0.000 0.442 271 I N 1.077 121.591 120.570 -0.093 0.000 2.163 271 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 271 I C 2.356 178.415 176.117 -0.097 0.000 1.085 271 I CA 1.253 62.466 61.300 -0.146 0.000 1.347 271 I CB -0.318 37.525 38.000 -0.263 0.000 1.044 271 I HN 0.039 nan 8.210 nan 0.000 0.408 272 I N 0.408 120.962 120.570 -0.027 0.000 2.163 272 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 272 I C 2.611 178.715 176.117 -0.021 0.000 1.085 272 I CA 1.610 62.914 61.300 0.008 0.000 1.347 272 I CB -0.463 37.572 38.000 0.058 0.000 1.044 272 I HN 0.279 nan 8.210 nan 0.000 0.408 273 E N 0.983 121.156 120.200 -0.045 0.000 2.086 273 E HA -0.268 4.081 4.350 -0.002 0.000 0.200 273 E C 1.787 178.355 176.600 -0.053 0.000 1.012 273 E CA 1.548 57.913 56.400 -0.058 0.000 0.812 273 E CB 0.206 29.854 29.700 -0.087 0.000 0.743 273 E HN 0.292 nan 8.360 nan 0.000 0.453 274 K N -0.011 120.351 120.400 -0.062 0.000 2.367 274 K HA 0.121 4.439 4.320 -0.002 0.000 0.195 274 K C 0.667 177.231 176.600 -0.061 0.000 1.060 274 K CA 0.043 56.294 56.287 -0.061 0.000 1.022 274 K CB 0.587 33.046 32.500 -0.068 0.000 0.894 274 K HN -0.071 nan 8.250 nan 0.000 0.540 275 S N 2.938 118.597 115.700 -0.068 0.000 2.544 275 S HA 0.046 4.515 4.470 -0.002 0.000 0.290 275 S C -1.668 172.908 174.600 -0.041 0.000 1.276 275 S CA -1.076 57.082 58.200 -0.070 0.000 1.075 275 S CB 0.737 63.887 63.200 -0.084 0.000 0.849 275 S HN -0.070 nan 8.310 nan 0.000 0.494 276 P HA -0.016 nan 4.420 nan 0.000 0.215 276 P C 0.030 177.316 177.300 -0.023 0.000 1.157 276 P CA 0.909 63.990 63.100 -0.032 0.000 0.863 276 P CB 0.135 31.814 31.700 -0.035 0.000 0.787 277 R N -0.087 120.403 120.500 -0.016 0.000 2.594 277 R HA 0.238 4.576 4.340 -0.002 0.000 0.272 277 R C 0.113 176.443 176.300 0.051 0.000 1.074 277 R CA 0.097 56.198 56.100 0.003 0.000 1.105 277 R CB -0.203 30.116 30.300 0.030 0.000 1.008 277 R HN 0.024 nan 8.270 nan 0.000 0.472 278 T N 2.266 116.870 114.554 0.083 0.000 2.867 278 T HA 0.059 4.407 4.350 -0.002 0.000 0.297 278 T C 0.229 175.104 174.700 0.291 0.000 0.989 278 T CA -0.252 61.962 62.100 0.191 0.000 1.159 278 T CB 0.527 69.557 68.868 0.270 0.000 0.928 278 T HN 0.161 nan 8.240 nan 0.000 0.538 279 V N 4.891 124.932 119.914 0.213 0.000 2.498 279 V HA 0.280 4.398 4.120 -0.002 0.000 0.279 279 V C 0.203 176.463 176.094 0.277 0.000 1.048 279 V CA -0.464 61.981 62.300 0.243 0.000 0.967 279 V CB 1.275 33.202 31.823 0.173 0.000 0.988 279 V HN 0.665 nan 8.190 nan 0.000 0.473 280 V N 6.750 126.868 119.914 0.340 0.000 2.376 280 V HA 0.442 4.561 4.120 -0.002 0.000 0.287 280 V C -0.048 176.302 176.094 0.427 0.000 1.015 280 V CA -0.440 62.025 62.300 0.274 0.000 0.834 280 V CB 1.411 33.271 31.823 0.062 0.000 1.001 280 V HN 0.624 nan 8.190 nan 0.000 0.428 281 L N 2.424 123.867 121.223 0.367 0.000 2.416 281 L HA 0.554 4.893 4.340 -0.002 0.000 0.262 281 L C 0.764 177.805 176.870 0.285 0.000 1.093 281 L CA -0.577 54.464 54.840 0.334 0.000 0.801 281 L CB 0.998 43.166 42.059 0.183 0.000 1.191 281 L HN 0.573 nan 8.230 nan 0.000 0.459 282 E N 0.676 120.938 120.200 0.103 0.000 2.398 282 E HA 0.032 4.380 4.350 -0.002 0.000 0.263 282 E C 0.483 176.906 176.600 -0.294 0.000 1.046 282 E CA 0.376 56.584 56.400 -0.320 0.000 0.908 282 E CB 1.697 31.220 29.700 -0.294 0.000 0.963 282 E HN 0.679 nan 8.360 nan 0.000 0.431 283 A N 5.542 128.094 122.820 -0.446 0.000 1.908 283 A HA -0.231 4.087 4.320 -0.002 0.000 0.218 283 A C 1.766 179.123 177.584 -0.378 0.000 1.181 283 A CA 1.644 53.382 52.037 -0.499 0.000 0.627 283 A CB -0.431 18.079 19.000 -0.817 0.000 0.818 283 A HN 0.791 nan 8.150 nan 0.000 0.445 284 N N -1.073 117.454 118.700 -0.289 0.000 2.166 284 N HA -0.185 4.553 4.740 -0.002 0.000 0.186 284 N C 1.698 177.047 175.510 -0.267 0.000 1.019 284 N CA 1.859 54.765 53.050 -0.240 0.000 0.856 284 N CB -0.263 38.108 38.487 -0.195 0.000 0.993 284 N HN 0.485 nan 8.380 nan 0.000 0.426 285 M N 1.434 120.861 119.600 -0.289 0.000 2.132 285 M HA 0.019 4.498 4.480 -0.002 0.000 0.263 285 M C 2.057 178.185 176.300 -0.287 0.000 1.065 285 M CA 0.994 56.084 55.300 -0.352 0.000 1.122 285 M CB -0.490 31.855 32.600 -0.425 0.000 1.365 285 M HN 0.123 nan 8.290 nan 0.000 0.411 286 A N -0.123 122.564 122.820 -0.223 0.000 1.883 286 A HA -0.069 4.249 4.320 -0.002 0.000 0.217 286 A C 2.380 179.839 177.584 -0.208 0.000 1.186 286 A CA 2.406 54.339 52.037 -0.173 0.000 0.624 286 A CB -1.551 17.345 19.000 -0.174 0.000 0.822 286 A HN 0.621 nan 8.150 nan 0.000 0.444 287 A N -0.452 122.209 122.820 -0.264 0.000 1.865 287 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 287 A C 2.130 179.602 177.584 -0.187 0.000 1.191 287 A CA 1.918 53.822 52.037 -0.222 0.000 0.623 287 A CB -0.848 18.019 19.000 -0.221 0.000 0.826 287 A HN 0.809 nan 8.150 nan 0.000 0.444 288 L N -0.600 120.495 121.223 -0.212 0.000 2.021 288 L HA -0.209 4.129 4.340 -0.002 0.000 0.215 288 L C 2.314 179.064 176.870 -0.201 0.000 1.074 288 L CA 2.487 57.196 54.840 -0.219 0.000 0.760 288 L CB -0.931 40.965 42.059 -0.271 0.000 0.889 288 L HN 0.398 nan 8.230 nan 0.000 0.433 289 L N -1.376 119.741 121.223 -0.177 0.000 2.083 289 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 289 L C 2.323 179.165 176.870 -0.046 0.000 1.083 289 L CA 1.740 56.526 54.840 -0.091 0.000 0.752 289 L CB -0.634 41.403 42.059 -0.038 0.000 0.899 289 L HN 0.428 nan 8.230 nan 0.000 0.433 290 L N -0.316 120.865 121.223 -0.069 0.000 2.027 290 L HA -0.204 4.135 4.340 -0.002 0.000 0.206 290 L C 2.456 179.291 176.870 -0.059 0.000 1.074 290 L CA 2.187 56.999 54.840 -0.046 0.000 0.745 290 L CB -0.834 41.184 42.059 -0.069 0.000 0.898 290 L HN 0.533 nan 8.230 nan 0.000 0.433 291 E N -1.077 119.064 120.200 -0.099 0.000 2.077 291 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 291 E C 1.988 178.514 176.600 -0.123 0.000 0.989 291 E CA 1.693 58.032 56.400 -0.101 0.000 0.800 291 E CB -0.022 29.608 29.700 -0.116 0.000 0.746 291 E HN 0.391 nan 8.360 nan 0.000 0.452 292 V N -0.165 119.625 119.914 -0.206 0.000 2.302 292 V HA -0.144 3.975 4.120 -0.002 0.000 0.243 292 V C 1.639 177.491 176.094 -0.403 0.000 1.036 292 V CA 1.530 63.600 62.300 -0.384 0.000 1.020 292 V CB -0.328 31.085 31.823 -0.684 0.000 0.657 292 V HN 0.298 nan 8.190 nan 0.000 0.453 293 F N -0.107 119.786 119.950 -0.095 0.000 2.720 293 F HA 0.463 4.988 4.527 -0.002 0.000 0.301 293 F C 1.819 177.596 175.800 -0.037 0.000 1.103 293 F CA 0.349 58.307 58.000 -0.070 0.000 1.291 293 F CB -0.132 38.809 39.000 -0.099 0.000 1.086 293 F HN 0.259 nan 8.300 nan 0.000 0.592 294 G N 1.635 110.504 108.800 0.116 0.000 2.160 294 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.251 294 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.251 294 G C 0.209 175.152 174.900 0.072 0.000 1.008 294 G CA 0.007 45.150 45.100 0.071 0.000 0.724 294 G HN 0.304 nan 8.290 nan 0.000 0.514 295 I N 0.796 121.423 120.570 0.095 0.000 2.342 295 I HA 0.261 4.429 4.170 -0.002 0.000 0.291 295 I C 0.432 176.581 176.117 0.052 0.000 1.010 295 I CA -0.340 61.002 61.300 0.069 0.000 1.308 295 I CB 1.048 39.092 38.000 0.075 0.000 1.400 295 I HN 0.089 nan 8.210 nan 0.000 0.488 296 E N 5.702 125.931 120.200 0.048 0.000 2.146 296 E HA 0.406 4.754 4.350 -0.002 0.000 0.282 296 E C -1.102 175.544 176.600 0.077 0.000 0.989 296 E CA -0.349 56.085 56.400 0.056 0.000 0.799 296 E CB 2.647 32.380 29.700 0.054 0.000 1.088 296 E HN 0.272 nan 8.360 nan 0.000 0.397 297 V N 3.872 123.847 119.914 0.101 0.000 2.864 297 V HA 0.370 4.489 4.120 -0.002 0.000 0.314 297 V C -0.306 175.898 176.094 0.183 0.000 1.073 297 V CA -0.820 61.558 62.300 0.129 0.000 0.956 297 V CB 1.967 33.872 31.823 0.136 0.000 1.023 297 V HN 0.655 nan 8.190 nan 0.000 0.435 298 R N 3.447 124.035 120.500 0.147 0.000 2.694 298 R HA 0.362 4.701 4.340 -0.002 0.000 0.268 298 R C -1.244 175.150 176.300 0.157 0.000 1.061 298 R CA 0.184 56.338 56.100 0.090 0.000 1.133 298 R CB 0.511 30.817 30.300 0.010 0.000 1.020 298 R HN 0.760 nan 8.270 nan 0.000 0.475 299 Y N -0.897 119.393 120.300 -0.016 0.000 2.638 299 Y HA 0.542 5.090 4.550 -0.002 0.000 0.335 299 Y C -1.326 174.561 175.900 -0.021 0.000 1.155 299 Y CA -1.643 56.439 58.100 -0.031 0.000 1.046 299 Y CB 1.012 39.372 38.460 -0.167 0.000 1.303 299 Y HN 0.654 nan 8.280 nan 0.000 0.460 300 Y N -0.874 119.378 120.300 -0.081 0.000 2.638 300 Y HA 0.767 5.316 4.550 -0.002 0.000 0.339 300 Y C -2.185 173.596 175.900 -0.199 0.000 1.084 300 Y CA -2.178 55.827 58.100 -0.159 0.000 1.068 300 Y CB 1.521 39.913 38.460 -0.113 0.000 1.294 300 Y HN 0.618 nan 8.280 nan 0.000 0.480 301 Y N 1.546 121.771 120.300 -0.126 0.000 2.367 301 Y HA 0.593 5.141 4.550 -0.002 0.000 0.342 301 Y C 0.668 176.332 175.900 -0.394 0.000 0.979 301 Y CA -0.189 57.752 58.100 -0.265 0.000 1.161 301 Y CB 1.968 40.372 38.460 -0.093 0.000 1.155 301 Y HN 0.886 nan 8.280 nan 0.000 0.503 302 A N 2.403 124.974 122.820 -0.414 0.000 2.267 302 A HA 0.185 4.503 4.320 -0.002 0.000 0.213 302 A C 0.527 177.992 177.584 -0.198 0.000 1.192 302 A CA 0.300 52.139 52.037 -0.331 0.000 0.851 302 A CB 0.139 18.962 19.000 -0.296 0.000 0.881 302 A HN 0.732 nan 8.150 nan 0.000 0.494 303 E N -1.268 118.866 120.200 -0.111 0.000 2.446 303 E HA 0.519 4.867 4.350 -0.002 0.000 0.276 303 E C -0.846 175.725 176.600 -0.048 0.000 0.969 303 E CA -0.661 55.697 56.400 -0.070 0.000 0.800 303 E CB 1.854 31.520 29.700 -0.056 0.000 1.341 303 E HN 0.146 nan 8.360 nan 0.000 0.460 304 S N -0.199 115.463 115.700 -0.062 0.000 2.593 304 S HA 0.641 5.110 4.470 -0.002 0.000 0.269 304 S C -0.018 174.516 174.600 -0.110 0.000 1.334 304 S CA 0.599 58.744 58.200 -0.092 0.000 1.015 304 S CB 1.032 64.189 63.200 -0.071 0.000 0.912 304 S HN 0.793 nan 8.310 nan 0.000 0.541 305 G N 1.962 110.652 108.800 -0.182 0.000 2.479 305 G HA2 0.092 4.050 3.960 -0.002 0.000 0.686 305 G HA3 0.092 4.050 3.960 -0.002 0.000 0.686 305 G C -1.901 172.767 174.900 -0.387 0.000 1.295 305 G CA -0.880 44.106 45.100 -0.189 0.000 0.922 305 G HN 0.536 nan 8.290 nan 0.000 0.582 306 K N -0.671 119.581 120.400 -0.247 0.000 2.469 306 K HA 0.633 4.952 4.320 -0.002 0.000 0.254 306 K C -0.834 175.770 176.600 0.007 0.000 0.939 306 K CA -0.795 55.355 56.287 -0.228 0.000 0.812 306 K CB 2.365 34.754 32.500 -0.185 0.000 1.301 306 K HN 0.501 nan 8.250 nan 0.000 0.433 307 I N 3.755 124.410 120.570 0.141 0.000 2.328 307 I HA 0.194 4.363 4.170 -0.002 0.000 0.287 307 I C -1.560 174.563 176.117 0.011 0.000 1.012 307 I CA -2.059 59.262 61.300 0.035 0.000 1.195 307 I CB 1.608 39.589 38.000 -0.033 0.000 1.350 307 I HN 0.297 nan 8.210 nan 0.000 0.464 308 P HA -0.144 nan 4.420 nan 0.000 0.218 308 P C 0.970 178.261 177.300 -0.015 0.000 1.148 308 P CA 1.133 64.231 63.100 -0.003 0.000 0.822 308 P CB 0.286 31.979 31.700 -0.010 0.000 0.784 309 E N -0.854 119.321 120.200 -0.042 0.000 2.268 309 E HA -0.039 4.309 4.350 -0.002 0.000 0.195 309 E C 0.613 177.172 176.600 -0.069 0.000 0.995 309 E CA 0.372 56.740 56.400 -0.054 0.000 0.836 309 E CB -0.552 29.106 29.700 -0.070 0.000 0.763 309 E HN 0.269 nan 8.360 nan 0.000 0.491 310 L N 1.520 122.677 121.223 -0.110 0.000 2.417 310 L HA 0.126 4.465 4.340 -0.002 0.000 0.268 310 L C 0.468 177.349 176.870 0.019 0.000 1.158 310 L CA -0.634 54.110 54.840 -0.161 0.000 0.819 310 L CB 0.291 42.029 42.059 -0.534 0.000 1.112 310 L HN 0.022 nan 8.230 nan 0.000 0.458 311 N N 3.329 122.090 118.700 0.101 0.000 2.401 311 N HA 0.149 4.887 4.740 -0.002 0.000 0.255 311 N C -1.887 173.781 175.510 0.264 0.000 1.110 311 N CA -1.932 51.210 53.050 0.153 0.000 0.949 311 N CB 1.269 39.828 38.487 0.119 0.000 1.110 311 N HN 0.214 nan 8.380 nan 0.000 0.490 312 P HA -0.084 nan 4.420 nan 0.000 0.219 312 P C 0.615 177.968 177.300 0.088 0.000 1.146 312 P CA 0.963 64.181 63.100 0.197 0.000 0.808 312 P CB 0.188 31.963 31.700 0.125 0.000 0.779 313 A N -0.858 122.004 122.820 0.070 0.000 2.066 313 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 313 A C 1.948 179.525 177.584 -0.012 0.000 1.157 313 A CA 0.952 53.004 52.037 0.024 0.000 0.670 313 A CB -1.333 17.687 19.000 0.034 0.000 0.804 313 A HN 0.174 nan 8.150 nan 0.000 0.453 314 L N -0.332 120.896 121.223 0.010 0.000 2.591 314 L HA 0.089 4.428 4.340 -0.002 0.000 0.228 314 L C 0.981 177.561 176.870 -0.483 0.000 1.133 314 L CA -0.083 54.720 54.840 -0.062 0.000 0.880 314 L CB -0.118 42.032 42.059 0.150 0.000 1.033 314 L HN 0.463 nan 8.230 nan 0.000 0.450 315 E N 1.814 121.608 120.200 -0.677 0.000 2.324 315 E HA 0.113 4.462 4.350 -0.002 0.000 0.271 315 E C -0.467 175.878 176.600 -0.424 0.000 1.028 315 E CA -0.360 55.485 56.400 -0.926 0.000 0.890 315 E CB 0.737 30.126 29.700 -0.518 0.000 1.004 315 E HN 0.040 nan 8.360 nan 0.000 0.431 316 I N 6.569 126.903 120.570 -0.394 0.000 2.353 316 I HA 0.256 4.425 4.170 -0.002 0.000 0.293 316 I C -2.062 173.952 176.117 -0.171 0.000 0.992 316 I CA -2.724 58.414 61.300 -0.271 0.000 1.268 316 I CB 0.810 38.568 38.000 -0.404 0.000 1.387 316 I HN 0.444 nan 8.210 nan 0.000 0.478 317 P HA -0.053 nan 4.420 nan 0.000 0.266 317 P C 0.570 177.830 177.300 -0.067 0.000 1.195 317 P CA 0.110 63.185 63.100 -0.041 0.000 0.768 317 P CB 0.470 32.142 31.700 -0.045 0.000 0.838 318 Y N 3.044 123.275 120.300 -0.115 0.000 2.193 318 Y HA -0.275 4.274 4.550 -0.002 0.000 0.285 318 Y C 1.790 177.518 175.900 -0.286 0.000 1.166 318 Y CA 1.931 59.910 58.100 -0.202 0.000 1.181 318 Y CB -0.561 37.883 38.460 -0.027 0.000 0.976 318 Y HN 0.358 nan 8.280 nan 0.000 0.520 319 D N -1.183 119.058 120.400 -0.264 0.000 2.224 319 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 319 D C 1.905 178.038 176.300 -0.279 0.000 0.965 319 D CA 1.503 55.312 54.000 -0.318 0.000 0.852 319 D CB 0.067 40.773 40.800 -0.157 0.000 0.947 319 D HN 0.413 nan 8.370 nan 0.000 0.494 320 T N 0.900 115.316 114.554 -0.231 0.000 2.746 320 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 320 T C 1.904 176.446 174.700 -0.262 0.000 1.039 320 T CA 0.489 62.482 62.100 -0.179 0.000 1.142 320 T CB -0.075 68.714 68.868 -0.132 0.000 0.866 320 T HN 0.059 nan 8.240 nan 0.000 0.444 321 L N 0.858 121.765 121.223 -0.526 0.000 2.017 321 L HA 0.051 4.390 4.340 -0.002 0.000 0.208 321 L C 2.400 178.892 176.870 -0.630 0.000 1.073 321 L CA 1.384 55.699 54.840 -0.875 0.000 0.745 321 L CB -1.214 39.816 42.059 -1.714 0.000 0.894 321 L HN 0.280 nan 8.230 nan 0.000 0.432 322 L N -0.976 119.875 121.223 -0.621 0.000 2.127 322 L HA -0.268 4.071 4.340 -0.002 0.000 0.211 322 L C 2.325 179.135 176.870 -0.101 0.000 1.089 322 L CA 1.306 55.958 54.840 -0.314 0.000 0.757 322 L CB -0.475 41.325 42.059 -0.431 0.000 0.899 322 L HN 0.311 nan 8.230 nan 0.000 0.434 323 K N -0.647 119.684 120.400 -0.116 0.000 2.314 323 K HA -0.028 4.291 4.320 -0.002 0.000 0.198 323 K C 0.482 177.097 176.600 0.025 0.000 1.045 323 K CA -0.087 56.179 56.287 -0.036 0.000 0.988 323 K CB -0.032 32.438 32.500 -0.049 0.000 0.783 323 K HN 0.139 nan 8.250 nan 0.000 0.484 324 D N 1.339 121.771 120.400 0.054 0.000 2.472 324 D HA -0.047 4.592 4.640 -0.002 0.000 0.237 324 D C 0.211 176.592 176.300 0.136 0.000 1.141 324 D CA 0.866 54.940 54.000 0.123 0.000 0.875 324 D CB 0.659 41.608 40.800 0.248 0.000 1.192 324 D HN -0.073 nan 8.370 nan 0.000 0.450 325 K N 1.165 121.616 120.400 0.086 0.000 2.554 325 K HA 0.095 4.413 4.320 -0.002 0.000 0.211 325 K C 0.590 177.214 176.600 0.040 0.000 1.226 325 K CA 0.273 56.603 56.287 0.072 0.000 1.025 325 K CB 0.991 33.520 32.500 0.048 0.000 1.021 325 K HN 0.586 nan 8.250 nan 0.000 0.600 326 T N -3.166 111.394 114.554 0.010 0.000 3.254 326 T HA 0.066 4.415 4.350 -0.002 0.000 0.267 326 T C 0.995 175.633 174.700 -0.104 0.000 0.946 326 T CA 0.006 62.082 62.100 -0.040 0.000 0.991 326 T CB 0.046 68.880 68.868 -0.058 0.000 1.205 326 T HN -0.216 nan 8.240 nan 0.000 0.494 327 D N 0.260 120.520 120.400 -0.233 0.000 2.346 327 D HA 0.242 4.881 4.640 -0.002 0.000 0.206 327 D C -0.750 175.236 176.300 -0.522 0.000 1.001 327 D CA 0.555 54.243 54.000 -0.519 0.000 0.871 327 D CB 0.247 40.468 40.800 -0.966 0.000 0.943 327 D HN 0.435 nan 8.370 nan 0.000 0.518 328 Y N 0.074 120.435 120.300 0.102 0.000 2.406 328 Y HA 0.417 4.965 4.550 -0.002 0.000 0.340 328 Y C -0.533 175.505 175.900 0.228 0.000 0.975 328 Y CA -1.376 56.822 58.100 0.165 0.000 1.056 328 Y CB 1.616 40.183 38.460 0.178 0.000 1.210 328 Y HN -0.281 nan 8.280 nan 0.000 0.448 329 L N 6.119 127.562 121.223 0.368 0.000 2.259 329 L HA 0.477 4.816 4.340 -0.002 0.000 0.288 329 L C -1.011 176.159 176.870 0.500 0.000 1.051 329 L CA -0.680 54.336 54.840 0.293 0.000 0.824 329 L CB 0.001 42.095 42.059 0.058 0.000 1.206 329 L HN 0.650 nan 8.230 nan 0.000 0.429 330 W N 4.330 125.846 121.300 0.359 0.000 2.689 330 W HA 0.444 5.102 4.660 -0.002 0.000 0.340 330 W C -0.953 175.774 176.519 0.345 0.000 1.060 330 W CA -1.013 56.523 57.345 0.318 0.000 1.218 330 W CB 1.034 30.514 29.460 0.034 0.000 1.410 330 W HN 0.661 nan 8.180 nan 0.000 0.528 331 Q N 2.961 123.010 119.800 0.416 0.000 2.344 331 Q HA 0.284 4.623 4.340 -0.002 0.000 0.253 331 Q C -1.105 175.011 176.000 0.194 0.000 1.050 331 Q CA -0.180 55.572 55.803 -0.085 0.000 0.912 331 Q CB 1.286 29.966 28.738 -0.097 0.000 1.258 331 Q HN 0.479 nan 8.270 nan 0.000 0.443 332 V N 5.668 125.555 119.914 -0.045 0.000 2.465 332 V HA 0.247 4.365 4.120 -0.002 0.000 0.279 332 V C 0.452 176.618 176.094 0.120 0.000 1.045 332 V CA 0.222 62.533 62.300 0.018 0.000 0.938 332 V CB 1.463 33.102 31.823 -0.307 0.000 0.986 332 V HN 0.760 nan 8.190 nan 0.000 0.467 333 V N 2.837 122.768 119.914 0.029 0.000 3.411 333 V HA 0.548 4.667 4.120 -0.002 0.000 0.287 333 V C -0.063 175.913 176.094 -0.196 0.000 1.543 333 V CA 0.582 62.898 62.300 0.025 0.000 1.028 333 V CB -0.141 31.706 31.823 0.040 0.000 0.840 333 V HN 0.927 nan 8.190 nan 0.000 0.435 334 N N -0.543 117.760 118.700 -0.661 0.000 3.339 334 N HA 0.197 4.936 4.740 -0.002 0.000 0.275 334 N C -0.523 174.565 175.510 -0.703 0.000 1.514 334 N CA -0.029 52.625 53.050 -0.660 0.000 0.879 334 N CB 0.408 38.785 38.487 -0.184 0.000 1.557 334 N HN 0.151 nan 8.380 nan 0.000 0.524 335 Q N -0.804 118.833 119.800 -0.272 0.000 2.451 335 Q HA -0.187 4.152 4.340 -0.002 0.000 0.305 335 Q C -0.450 175.543 176.000 -0.012 0.000 1.345 335 Q CA 0.548 56.329 55.803 -0.036 0.000 0.854 335 Q CB -2.065 26.723 28.738 0.083 0.000 1.162 335 Q HN 0.506 nan 8.270 nan 0.000 0.440 336 F N -0.176 119.863 119.950 0.148 0.000 2.407 336 F HA -0.096 4.429 4.527 -0.002 0.000 0.299 336 F C 2.129 177.978 175.800 0.082 0.000 1.097 336 F CA 1.290 59.356 58.000 0.110 0.000 1.422 336 F CB -0.030 39.032 39.000 0.104 0.000 1.067 336 F HN 0.223 nan 8.300 nan 0.000 0.539 337 D N 0.091 120.633 120.400 0.237 0.000 2.264 337 D HA -0.141 4.498 4.640 -0.002 0.000 0.208 337 D C 1.628 178.006 176.300 0.129 0.000 0.966 337 D CA 0.875 54.966 54.000 0.152 0.000 0.864 337 D CB -0.278 40.594 40.800 0.121 0.000 0.933 337 D HN 0.051 nan 8.370 nan 0.000 0.499 338 N N -0.185 118.606 118.700 0.152 0.000 2.512 338 N HA -0.016 4.722 4.740 -0.002 0.000 0.183 338 N C 0.323 175.917 175.510 0.140 0.000 1.073 338 N CA 0.128 53.257 53.050 0.133 0.000 0.911 338 N CB 0.026 38.611 38.487 0.164 0.000 0.964 338 N HN 0.334 nan 8.380 nan 0.000 0.447 339 L N 1.475 122.803 121.223 0.174 0.000 2.461 339 L HA 0.032 4.370 4.340 -0.002 0.000 0.272 339 L C 0.844 177.784 176.870 0.118 0.000 1.197 339 L CA -0.013 54.930 54.840 0.172 0.000 0.836 339 L CB 0.349 42.496 42.059 0.147 0.000 1.105 339 L HN 0.023 nan 8.230 nan 0.000 0.477 340 Q N 1.879 121.749 119.800 0.118 0.000 2.364 340 Q HA 0.039 4.378 4.340 -0.002 0.000 0.267 340 Q C -0.078 175.960 176.000 0.063 0.000 0.999 340 Q CA 0.031 55.883 55.803 0.082 0.000 0.886 340 Q CB 0.805 29.595 28.738 0.087 0.000 1.243 340 Q HN 0.428 nan 8.270 nan 0.000 0.415 341 E N 0.632 120.859 120.200 0.046 0.000 2.452 341 E HA 0.040 4.389 4.350 -0.002 0.000 0.261 341 E C 0.480 177.100 176.600 0.033 0.000 0.987 341 E CA 0.796 57.215 56.400 0.033 0.000 0.926 341 E CB 0.115 29.829 29.700 0.023 0.000 0.934 341 E HN 0.820 nan 8.360 nan 0.000 0.452 342 G N 3.131 111.948 108.800 0.028 0.000 2.162 342 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.260 342 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.260 342 G C 0.251 175.174 174.900 0.038 0.000 0.976 342 G CA 0.541 45.658 45.100 0.028 0.000 0.655 342 G HN 0.835 nan 8.290 nan 0.000 0.533 343 S N -0.961 114.769 115.700 0.050 0.000 2.641 343 S HA 0.727 5.196 4.470 -0.002 0.000 0.261 343 S C 0.005 174.643 174.600 0.064 0.000 1.257 343 S CA -0.148 58.089 58.200 0.062 0.000 0.983 343 S CB 2.033 65.281 63.200 0.081 0.000 0.990 343 S HN 1.414 nan 8.310 nan 0.000 0.572 344 L N 1.491 122.755 121.223 0.067 0.000 2.319 344 L HA 0.555 4.894 4.340 -0.002 0.000 0.281 344 L C -1.413 175.518 176.870 0.102 0.000 1.005 344 L CA -0.752 54.126 54.840 0.062 0.000 0.828 344 L CB 1.130 43.204 42.059 0.026 0.000 1.227 344 L HN 0.784 nan 8.230 nan 0.000 0.415 345 Y N 5.866 126.153 120.300 -0.021 0.000 2.335 345 Y HA 0.661 5.210 4.550 -0.002 0.000 0.338 345 Y C -0.884 174.980 175.900 -0.061 0.000 0.977 345 Y CA -1.079 57.015 58.100 -0.010 0.000 1.114 345 Y CB 1.169 39.652 38.460 0.038 0.000 1.182 345 Y HN 0.556 nan 8.280 nan 0.000 0.463 346 I N 6.838 127.016 120.570 -0.652 0.000 2.330 346 I HA 0.162 4.331 4.170 -0.002 0.000 0.286 346 I C -0.378 175.279 176.117 -0.766 0.000 1.025 346 I CA -0.438 60.512 61.300 -0.582 0.000 1.197 346 I CB 0.562 38.419 38.000 -0.239 0.000 1.358 346 I HN 0.610 nan 8.210 nan 0.000 0.467 347 H N 5.687 124.242 119.070 -0.860 0.000 2.820 347 H HA 0.219 4.774 4.556 -0.002 0.000 0.278 347 H C -0.384 174.851 175.328 -0.155 0.000 1.142 347 H CA -0.033 55.773 56.048 -0.404 0.000 1.346 347 H CB 1.161 30.841 29.762 -0.136 0.000 1.438 347 H HN 0.476 nan 8.280 nan 0.000 0.473 348 S N 5.041 120.635 115.700 -0.176 0.000 2.497 348 S HA 0.093 4.562 4.470 -0.002 0.000 0.176 348 S C -0.173 174.378 174.600 -0.082 0.000 1.445 348 S CA -0.556 57.584 58.200 -0.101 0.000 1.092 348 S CB -0.374 62.782 63.200 -0.073 0.000 1.216 348 S HN 0.858 nan 8.310 nan 0.000 0.486 349 D N 0.662 121.012 120.400 -0.084 0.000 3.017 349 D HA -0.146 4.493 4.640 -0.002 0.000 0.220 349 D C 0.196 176.497 176.300 0.001 0.000 1.141 349 D CA 1.095 55.085 54.000 -0.016 0.000 0.848 349 D CB -1.423 39.396 40.800 0.031 0.000 1.102 349 D HN 0.655 nan 8.370 nan 0.000 0.427 350 A N 0.069 122.773 122.820 -0.193 0.000 2.286 350 A HA 0.465 4.784 4.320 -0.002 0.000 0.286 350 A C 0.713 178.346 177.584 0.082 0.000 1.097 350 A CA -0.370 51.652 52.037 -0.025 0.000 0.821 350 A CB 0.818 19.774 19.000 -0.074 0.000 1.076 350 A HN 0.084 nan 8.150 nan 0.000 0.490 351 Q N 1.312 121.255 119.800 0.239 0.000 2.373 351 Q HA 0.261 4.600 4.340 -0.002 0.000 0.255 351 Q C -2.111 174.009 176.000 0.200 0.000 0.980 351 Q CA -1.428 54.513 55.803 0.231 0.000 0.882 351 Q CB 0.218 29.094 28.738 0.230 0.000 1.249 351 Q HN 0.524 nan 8.270 nan 0.000 0.438 352 P HA 0.005 nan 4.420 nan 0.000 0.275 352 P C -0.030 177.450 177.300 0.298 0.000 1.227 352 P CA -0.220 62.995 63.100 0.191 0.000 0.781 352 P CB 0.819 32.618 31.700 0.165 0.000 0.906 353 L N 1.643 122.882 121.223 0.027 0.000 2.131 353 L HA 0.258 4.596 4.340 -0.002 0.000 0.206 353 L C 1.562 178.130 176.870 -0.502 0.000 1.087 353 L CA 1.664 56.482 54.840 -0.038 0.000 0.767 353 L CB -1.345 40.768 42.059 0.091 0.000 0.917 353 L HN 0.747 nan 8.230 nan 0.000 0.441 354 G N -2.499 105.580 108.800 -1.202 0.000 2.427 354 G HA2 0.101 4.059 3.960 -0.002 0.000 0.306 354 G HA3 0.101 4.059 3.960 -0.002 0.000 0.306 354 G C -0.522 173.582 174.900 -1.327 0.000 1.280 354 G CA -0.089 43.992 45.100 -1.699 0.000 0.837 354 G HN -0.124 nan 8.290 nan 0.000 0.482 355 D N -0.015 119.935 120.400 -0.750 0.000 2.263 355 D HA -0.056 4.583 4.640 -0.002 0.000 0.208 355 D C 2.106 178.309 176.300 -0.161 0.000 0.971 355 D CA 1.357 55.209 54.000 -0.247 0.000 0.867 355 D CB -0.134 40.633 40.800 -0.055 0.000 0.929 355 D HN 0.367 nan 8.370 nan 0.000 0.492 356 F N 0.441 120.357 119.950 -0.058 0.000 2.771 356 F HA 0.122 4.648 4.527 -0.002 0.000 0.299 356 F C 0.585 176.398 175.800 0.022 0.000 1.177 356 F CA -0.228 57.766 58.000 -0.010 0.000 1.450 356 F CB -0.257 38.747 39.000 0.006 0.000 1.114 356 F HN -0.323 nan 8.300 nan 0.000 0.587 357 D N 2.504 122.774 120.400 -0.217 0.000 2.303 357 D HA 0.206 4.845 4.640 -0.002 0.000 0.236 357 D C -1.889 174.399 176.300 -0.020 0.000 1.068 357 D CA -2.772 51.185 54.000 -0.071 0.000 0.830 357 D CB 1.995 42.723 40.800 -0.121 0.000 1.109 357 D HN -0.137 nan 8.370 nan 0.000 0.496 358 P HA -0.059 nan 4.420 nan 0.000 0.244 358 P C 0.488 177.803 177.300 0.025 0.000 1.211 358 P CA 0.601 63.712 63.100 0.017 0.000 0.760 358 P CB 0.411 32.118 31.700 0.013 0.000 0.961 359 Q N -2.367 117.456 119.800 0.038 0.000 2.140 359 Q HA 0.089 4.428 4.340 -0.002 0.000 0.227 359 Q C 1.307 177.351 176.000 0.073 0.000 0.798 359 Q CA -0.328 55.500 55.803 0.042 0.000 0.987 359 Q CB -0.016 28.741 28.738 0.032 0.000 1.161 359 Q HN -0.034 nan 8.270 nan 0.000 0.480 360 Y N 1.179 121.439 120.300 -0.067 0.000 2.220 360 Y HA -0.120 4.428 4.550 -0.002 0.000 0.291 360 Y C 1.993 177.843 175.900 -0.083 0.000 1.129 360 Y CA 2.116 60.174 58.100 -0.069 0.000 1.161 360 Y CB 0.272 38.643 38.460 -0.149 0.000 0.997 360 Y HN 0.151 nan 8.280 nan 0.000 0.522 361 R N -0.111 120.369 120.500 -0.032 0.000 2.153 361 R HA -0.027 4.312 4.340 -0.002 0.000 0.218 361 R C 1.831 178.045 176.300 -0.143 0.000 1.072 361 R CA 1.413 57.433 56.100 -0.133 0.000 0.990 361 R CB -1.222 29.048 30.300 -0.051 0.000 0.889 361 R HN 0.323 nan 8.270 nan 0.000 0.452 362 V N -1.570 118.299 119.914 -0.074 0.000 3.041 362 V HA 0.006 4.125 4.120 -0.002 0.000 0.260 362 V C 1.696 177.748 176.094 -0.070 0.000 1.105 362 V CA 0.828 63.092 62.300 -0.059 0.000 1.125 362 V CB -0.619 31.197 31.823 -0.012 0.000 0.730 362 V HN 0.285 nan 8.190 nan 0.000 0.479 363 F N 0.728 120.500 119.950 -0.296 0.000 2.262 363 F HA 0.292 4.818 4.527 -0.002 0.000 0.292 363 F C 1.837 177.341 175.800 -0.494 0.000 1.081 363 F CA 1.273 59.031 58.000 -0.403 0.000 1.355 363 F CB -0.010 38.732 39.000 -0.429 0.000 1.069 363 F HN 0.066 nan 8.300 nan 0.000 0.506 364 L N 0.574 121.357 121.223 -0.733 0.000 2.291 364 L HA -0.121 4.218 4.340 -0.002 0.000 0.214 364 L C 2.023 178.560 176.870 -0.556 0.000 1.120 364 L CA 1.596 55.900 54.840 -0.894 0.000 0.799 364 L CB -0.904 40.553 42.059 -1.002 0.000 0.925 364 L HN 0.349 nan 8.230 nan 0.000 0.446 365 D N 0.169 120.337 120.400 -0.387 0.000 2.301 365 D HA -0.136 4.502 4.640 -0.002 0.000 0.206 365 D C 2.172 178.347 176.300 -0.209 0.000 0.979 365 D CA 0.227 54.077 54.000 -0.250 0.000 0.874 365 D CB 0.050 40.745 40.800 -0.175 0.000 0.968 365 D HN 0.229 nan 8.370 nan 0.000 0.510 366 L N 0.996 122.083 121.223 -0.228 0.000 2.046 366 L HA -0.050 4.288 4.340 -0.002 0.000 0.208 366 L C 2.303 179.054 176.870 -0.199 0.000 1.077 366 L CA 1.436 56.174 54.840 -0.170 0.000 0.747 366 L CB -0.748 41.233 42.059 -0.130 0.000 0.896 366 L HN 0.013 nan 8.230 nan 0.000 0.432 367 L N -0.504 120.516 121.223 -0.338 0.000 2.093 367 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 367 L C 2.683 179.450 176.870 -0.172 0.000 1.085 367 L CA 1.020 55.688 54.840 -0.287 0.000 0.755 367 L CB -0.934 40.864 42.059 -0.435 0.000 0.904 367 L HN 0.397 nan 8.230 nan 0.000 0.435 368 A N -0.296 122.412 122.820 -0.187 0.000 1.898 368 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 368 A C 2.326 179.860 177.584 -0.083 0.000 1.181 368 A CA 1.185 53.149 52.037 -0.123 0.000 0.620 368 A CB -0.293 18.624 19.000 -0.138 0.000 0.819 368 A HN 0.168 nan 8.150 nan 0.000 0.442 369 K N 0.061 120.409 120.400 -0.087 0.000 2.127 369 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 369 K C 1.219 177.796 176.600 -0.037 0.000 1.047 369 K CA 1.655 57.908 56.287 -0.056 0.000 0.927 369 K CB -0.203 32.265 32.500 -0.052 0.000 0.716 369 K HN 0.463 nan 8.250 nan 0.000 0.450 370 K N 0.537 120.913 120.400 -0.040 0.000 2.410 370 K HA -0.032 4.287 4.320 -0.002 0.000 0.200 370 K C -0.159 176.434 176.600 -0.011 0.000 1.023 370 K CA 0.070 56.347 56.287 -0.017 0.000 1.149 370 K CB 0.297 32.794 32.500 -0.006 0.000 0.859 370 K HN 0.035 nan 8.250 nan 0.000 0.514 371 D N 0.914 121.301 120.400 -0.021 0.000 2.983 371 D HA -0.203 4.435 4.640 -0.002 0.000 0.225 371 D C -0.650 175.651 176.300 0.002 0.000 1.174 371 D CA 0.558 54.552 54.000 -0.010 0.000 0.831 371 D CB -1.221 39.578 40.800 -0.002 0.000 1.104 371 D HN 0.255 nan 8.370 nan 0.000 0.421 372 I N 0.731 121.300 120.570 -0.003 0.000 2.556 372 I HA 0.055 4.224 4.170 -0.002 0.000 0.284 372 I C 1.012 177.153 176.117 0.040 0.000 1.114 372 I CA 0.144 61.457 61.300 0.022 0.000 1.418 372 I CB 0.995 39.005 38.000 0.016 0.000 1.394 372 I HN -0.089 nan 8.210 nan 0.000 0.552 373 T N 7.195 121.784 114.554 0.059 0.000 2.779 373 T HA 0.146 4.494 4.350 -0.002 0.000 0.296 373 T C -0.399 174.373 174.700 0.122 0.000 0.938 373 T CA -0.014 62.129 62.100 0.071 0.000 1.119 373 T CB -0.045 68.847 68.868 0.040 0.000 0.891 373 T HN 0.244 nan 8.240 nan 0.000 0.526 374 F N 5.312 125.251 119.950 -0.019 0.000 2.391 374 F HA 0.543 5.069 4.527 -0.002 0.000 0.359 374 F C -0.643 175.149 175.800 -0.014 0.000 1.122 374 F CA -0.785 57.210 58.000 -0.007 0.000 1.120 374 F CB 0.638 39.584 39.000 -0.091 0.000 1.142 374 F HN 0.224 nan 8.300 nan 0.000 0.483 375 V N 7.466 127.039 119.914 -0.567 0.000 2.409 375 V HA 0.393 4.512 4.120 -0.002 0.000 0.291 375 V C -0.194 175.484 176.094 -0.692 0.000 1.020 375 V CA -0.911 61.123 62.300 -0.443 0.000 0.848 375 V CB 1.508 33.186 31.823 -0.241 0.000 0.990 375 V HN 0.704 nan 8.190 nan 0.000 0.430 376 R N 4.276 124.513 120.500 -0.439 0.000 2.216 376 R HA 0.467 4.805 4.340 -0.002 0.000 0.332 376 R C -1.036 175.189 176.300 -0.125 0.000 1.056 376 R CA -0.564 55.413 56.100 -0.205 0.000 0.901 376 R CB 0.652 31.031 30.300 0.132 0.000 1.039 376 R HN 0.544 nan 8.270 nan 0.000 0.456 377 L N 4.976 126.125 121.223 -0.122 0.000 2.502 377 L HA 0.453 4.791 4.340 -0.002 0.000 0.247 377 L C -0.941 175.891 176.870 -0.062 0.000 1.180 377 L CA -0.122 54.649 54.840 -0.115 0.000 0.956 377 L CB 1.016 42.994 42.059 -0.135 0.000 1.282 377 L HN 0.734 nan 8.230 nan 0.000 0.470 378 A N 2.157 124.961 122.820 -0.026 0.000 2.306 378 A HA 0.709 5.027 4.320 -0.002 0.000 0.314 378 A C -0.662 176.931 177.584 0.015 0.000 1.164 378 A CA -0.439 51.607 52.037 0.016 0.000 0.822 378 A CB 1.071 20.106 19.000 0.058 0.000 1.130 378 A HN 0.669 nan 8.150 nan 0.000 0.496 379 C N 2.622 121.951 119.300 0.048 0.000 2.522 379 C HA 0.649 5.108 4.460 -0.002 0.000 0.344 379 C C 0.468 175.551 174.990 0.155 0.000 1.104 379 C CA -0.319 58.756 59.018 0.095 0.000 1.317 379 C CB -0.038 27.766 27.740 0.107 0.000 1.896 379 C HN 1.132 nan 8.230 nan 0.000 0.443 380 S N 3.297 119.121 115.700 0.207 0.000 2.584 380 S HA 0.397 4.865 4.470 -0.002 0.000 0.270 380 S C 1.373 176.083 174.600 0.183 0.000 1.346 380 S CA 0.746 59.075 58.200 0.215 0.000 1.018 380 S CB 0.996 64.352 63.200 0.260 0.000 0.899 380 S HN 1.274 nan 8.310 nan 0.000 0.542 381 G N 2.024 110.824 108.800 0.000 0.000 2.880 381 G HA2 0.127 4.086 3.960 -0.002 0.000 0.209 381 G HA3 0.127 4.086 3.960 -0.002 0.000 0.209 381 G C 0.338 175.197 174.900 -0.068 0.000 1.157 381 G CA 0.016 44.995 45.100 -0.202 0.000 0.779 381 G HN 0.794 nan 8.290 nan 0.000 0.539 382 H N 0.326 119.547 119.070 0.252 0.000 2.466 382 H HA 0.512 5.067 4.556 -0.002 0.000 0.338 382 H C 0.226 175.686 175.328 0.219 0.000 1.091 382 H CA -0.841 55.327 56.048 0.199 0.000 1.207 382 H CB 1.658 31.533 29.762 0.189 0.000 1.466 382 H HN 0.129 nan 8.280 nan 0.000 0.493 383 A N 4.587 127.557 122.820 0.249 0.000 2.580 383 A HA 0.044 4.362 4.320 -0.002 0.000 0.244 383 A C 1.134 178.844 177.584 0.211 0.000 1.045 383 A CA -0.142 52.024 52.037 0.215 0.000 0.761 383 A CB -0.858 18.215 19.000 0.121 0.000 0.962 383 A HN 0.742 nan 8.150 nan 0.000 0.512 384 I N 1.028 121.716 120.570 0.198 0.000 2.993 384 I HA 0.190 4.359 4.170 -0.002 0.000 0.286 384 I C -1.832 174.339 176.117 0.090 0.000 1.215 384 I CA -1.611 59.757 61.300 0.113 0.000 1.393 384 I CB 0.098 38.124 38.000 0.043 0.000 1.371 384 I HN 0.339 nan 8.210 nan 0.000 0.602 385 P HA -0.222 nan 4.420 nan 0.000 0.216 385 P C 1.162 178.492 177.300 0.051 0.000 1.150 385 P CA 1.690 64.823 63.100 0.055 0.000 0.843 385 P CB -0.131 31.596 31.700 0.046 0.000 0.787 386 E N -0.814 119.415 120.200 0.048 0.000 2.285 386 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 386 E C 0.967 177.599 176.600 0.052 0.000 0.997 386 E CA 1.084 57.511 56.400 0.045 0.000 0.845 386 E CB -0.941 28.781 29.700 0.037 0.000 0.782 386 E HN 0.234 nan 8.360 nan 0.000 0.491 387 D N 1.150 121.589 120.400 0.065 0.000 2.234 387 D HA 0.049 4.688 4.640 -0.002 0.000 0.205 387 D C 2.222 178.562 176.300 0.066 0.000 0.962 387 D CA 0.357 54.400 54.000 0.072 0.000 0.855 387 D CB -0.067 40.797 40.800 0.106 0.000 0.951 387 D HN 0.169 nan 8.370 nan 0.000 0.500 388 L N 0.852 122.115 121.223 0.067 0.000 2.012 388 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 388 L C 1.921 178.822 176.870 0.052 0.000 1.073 388 L CA 1.150 56.024 54.840 0.057 0.000 0.748 388 L CB -0.310 41.781 42.059 0.053 0.000 0.891 388 L HN -0.058 nan 8.230 nan 0.000 0.431 389 D N -0.052 120.381 120.400 0.055 0.000 2.117 389 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 389 D C 2.099 178.437 176.300 0.065 0.000 0.987 389 D CA 1.098 55.137 54.000 0.065 0.000 0.829 389 D CB -0.081 40.755 40.800 0.061 0.000 0.961 389 D HN 0.235 nan 8.370 nan 0.000 0.460 390 K N 0.488 120.918 120.400 0.049 0.000 2.063 390 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 390 K C 2.238 178.843 176.600 0.008 0.000 1.048 390 K CA 0.841 57.148 56.287 0.033 0.000 0.928 390 K CB -0.116 32.404 32.500 0.034 0.000 0.713 390 K HN 0.088 nan 8.250 nan 0.000 0.442 391 I N 0.634 121.214 120.570 0.017 0.000 2.202 391 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 391 I C 2.143 178.236 176.117 -0.040 0.000 1.091 391 I CA 1.088 62.388 61.300 0.001 0.000 1.368 391 I CB -0.151 37.875 38.000 0.042 0.000 1.058 391 I HN 0.148 nan 8.210 nan 0.000 0.410 392 I N 0.768 121.332 120.570 -0.009 0.000 2.264 392 I HA -0.302 3.866 4.170 -0.002 0.000 0.248 392 I C 2.737 178.763 176.117 -0.151 0.000 1.111 392 I CA 1.391 62.676 61.300 -0.025 0.000 1.382 392 I CB -0.473 37.571 38.000 0.074 0.000 1.060 392 I HN 0.181 nan 8.210 nan 0.000 0.418 393 A N 0.638 123.410 122.820 -0.081 0.000 1.940 393 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 393 A C 2.275 179.653 177.584 -0.343 0.000 1.176 393 A CA 1.536 53.451 52.037 -0.204 0.000 0.631 393 A CB -0.801 18.226 19.000 0.045 0.000 0.814 393 A HN 0.417 nan 8.150 nan 0.000 0.446 394 L N -1.043 120.046 121.223 -0.223 0.000 2.179 394 L HA -0.024 4.314 4.340 -0.002 0.000 0.208 394 L C 2.275 178.958 176.870 -0.312 0.000 1.096 394 L CA 0.800 55.506 54.840 -0.224 0.000 0.779 394 L CB -0.265 41.703 42.059 -0.151 0.000 0.922 394 L HN 0.355 nan 8.230 nan 0.000 0.443 395 I N -0.795 119.578 120.570 -0.328 0.000 2.585 395 I HA -0.097 4.071 4.170 -0.002 0.000 0.254 395 I C 0.277 176.156 176.117 -0.396 0.000 1.129 395 I CA 0.195 61.286 61.300 -0.349 0.000 1.455 395 I CB 0.056 37.890 38.000 -0.277 0.000 1.111 395 I HN 0.184 nan 8.210 nan 0.000 0.433 396 E N 1.263 121.174 120.200 -0.481 0.000 2.222 396 E HA -0.167 4.182 4.350 -0.002 0.000 0.189 396 E C -2.213 174.322 176.600 -0.108 0.000 1.415 396 E CA -0.425 55.691 56.400 -0.473 0.000 0.689 396 E CB -1.325 28.142 29.700 -0.389 0.000 1.107 396 E HN 0.338 nan 8.360 nan 0.000 0.350 397 P HA -0.107 nan 4.420 nan 0.000 0.268 397 P C 0.354 177.690 177.300 0.060 0.000 1.205 397 P CA 0.353 63.445 63.100 -0.014 0.000 0.771 397 P CB 0.825 32.518 31.700 -0.012 0.000 0.858 398 Q N 0.761 120.591 119.800 0.050 0.000 2.079 398 Q HA 0.010 4.348 4.340 -0.002 0.000 0.200 398 Q C 0.308 176.338 176.000 0.049 0.000 0.974 398 Q CA 1.189 57.030 55.803 0.063 0.000 0.840 398 Q CB 0.007 28.777 28.738 0.054 0.000 0.898 398 Q HN 0.319 nan 8.270 nan 0.000 0.430 399 V N 1.107 121.039 119.914 0.030 0.000 2.709 399 V HA 0.314 4.432 4.120 -0.002 0.000 0.308 399 V C -1.059 175.050 176.094 0.026 0.000 1.062 399 V CA -0.886 61.431 62.300 0.028 0.000 0.901 399 V CB 1.988 33.825 31.823 0.023 0.000 1.003 399 V HN 0.109 nan 8.190 nan 0.000 0.425 400 L N 5.623 126.864 121.223 0.030 0.000 2.307 400 L HA 0.772 5.111 4.340 -0.002 0.000 0.284 400 L C -0.590 176.295 176.870 0.025 0.000 1.023 400 L CA 0.005 54.865 54.840 0.033 0.000 0.810 400 L CB 1.837 43.920 42.059 0.039 0.000 1.231 400 L HN 0.464 nan 8.230 nan 0.000 0.423 401 V N 6.097 126.037 119.914 0.043 0.000 2.289 401 V HA 0.407 4.525 4.120 -0.002 0.000 0.272 401 V C -2.272 173.844 176.094 0.037 0.000 1.026 401 V CA -1.484 60.827 62.300 0.018 0.000 0.807 401 V CB 0.876 32.739 31.823 0.068 0.000 1.044 401 V HN 0.706 nan 8.190 nan 0.000 0.443 402 P HA 0.366 nan 4.420 nan 0.000 0.267 402 P C -0.313 177.005 177.300 0.029 0.000 1.205 402 P CA 0.310 63.422 63.100 0.021 0.000 0.765 402 P CB 0.627 32.323 31.700 -0.007 0.000 0.828 403 I N -2.232 118.398 120.570 0.101 0.000 3.279 403 I HA 0.537 4.705 4.170 -0.002 0.000 0.315 403 I C -0.057 176.189 176.117 0.214 0.000 1.187 403 I CA -1.105 60.289 61.300 0.157 0.000 0.953 403 I CB 1.877 40.049 38.000 0.286 0.000 1.279 403 I HN 0.313 nan 8.210 nan 0.000 0.465 404 H N 0.589 119.705 119.070 0.077 0.000 2.756 404 H HA -0.161 4.394 4.556 -0.002 0.000 0.315 404 H C -1.118 174.190 175.328 -0.034 0.000 1.210 404 H CA 1.329 57.407 56.048 0.051 0.000 1.150 404 H CB -0.725 29.111 29.762 0.122 0.000 1.463 404 H HN 0.994 nan 8.280 nan 0.000 0.427 405 T N 0.002 114.537 114.554 -0.032 0.000 2.942 405 T HA 0.442 4.791 4.350 -0.002 0.000 0.327 405 T C 1.002 175.616 174.700 -0.144 0.000 1.360 405 T CA -0.366 61.672 62.100 -0.105 0.000 1.055 405 T CB 0.996 69.828 68.868 -0.061 0.000 1.261 405 T HN 0.173 nan 8.240 nan 0.000 0.485 406 L N 2.090 123.179 121.223 -0.223 0.000 2.529 406 L HA 0.410 4.749 4.340 -0.002 0.000 0.223 406 L C 1.117 177.893 176.870 -0.155 0.000 1.113 406 L CA 0.396 55.118 54.840 -0.196 0.000 0.861 406 L CB -0.016 41.886 42.059 -0.262 0.000 1.012 406 L HN 0.436 nan 8.230 nan 0.000 0.461 407 K N 0.687 120.993 120.400 -0.157 0.000 2.954 407 K HA 0.221 4.539 4.320 -0.002 0.000 0.171 407 K C -1.907 174.646 176.600 -0.079 0.000 1.079 407 K CA -1.213 55.008 56.287 -0.110 0.000 0.908 407 K CB 1.426 33.856 32.500 -0.116 0.000 1.142 407 K HN -0.160 nan 8.250 nan 0.000 0.613 408 P HA -0.225 nan 4.420 nan 0.000 0.218 408 P C 1.061 178.338 177.300 -0.039 0.000 1.149 408 P CA 1.246 64.316 63.100 -0.049 0.000 0.817 408 P CB 0.331 31.998 31.700 -0.055 0.000 0.785 409 E N 1.139 121.315 120.200 -0.040 0.000 2.338 409 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 409 E C 1.280 177.865 176.600 -0.024 0.000 1.007 409 E CA 1.022 57.403 56.400 -0.031 0.000 0.849 409 E CB -0.602 29.079 29.700 -0.030 0.000 0.774 409 E HN 0.234 nan 8.360 nan 0.000 0.506 410 K N 0.345 120.729 120.400 -0.027 0.000 2.418 410 K HA 0.086 4.405 4.320 -0.002 0.000 0.195 410 K C 0.547 177.141 176.600 -0.010 0.000 1.035 410 K CA -0.156 56.120 56.287 -0.020 0.000 1.003 410 K CB 0.094 32.578 32.500 -0.026 0.000 0.793 410 K HN 0.125 nan 8.250 nan 0.000 0.494 411 L N 2.517 123.735 121.223 -0.009 0.000 2.261 411 L HA 0.148 4.486 4.340 -0.002 0.000 0.289 411 L C -0.431 176.445 176.870 0.009 0.000 1.059 411 L CA 0.073 54.916 54.840 0.005 0.000 0.816 411 L CB 0.607 42.670 42.059 0.007 0.000 1.191 411 L HN -0.012 nan 8.230 nan 0.000 0.431 412 E N 3.032 123.243 120.200 0.018 0.000 2.202 412 E HA 0.274 4.622 4.350 -0.002 0.000 0.272 412 E C -0.807 175.818 176.600 0.041 0.000 0.951 412 E CA -0.727 55.683 56.400 0.017 0.000 0.813 412 E CB 1.534 31.236 29.700 0.005 0.000 1.151 412 E HN 0.362 nan 8.360 nan 0.000 0.398 413 N N 3.102 121.825 118.700 0.037 0.000 2.816 413 N HA 0.222 4.961 4.740 -0.002 0.000 0.236 413 N C -2.196 173.324 175.510 0.016 0.000 1.076 413 N CA -2.246 50.849 53.050 0.075 0.000 0.902 413 N CB 0.987 39.519 38.487 0.075 0.000 1.149 413 N HN 0.172 nan 8.380 nan 0.000 0.506 414 P HA -0.103 nan 4.420 nan 0.000 0.220 414 P C 0.016 177.070 177.300 -0.409 0.000 1.144 414 P CA 1.348 64.245 63.100 -0.339 0.000 0.800 414 P CB 0.044 31.345 31.700 -0.665 0.000 0.772 415 Y N -2.110 118.197 120.300 0.012 0.000 2.458 415 Y HA 0.467 5.016 4.550 -0.002 0.000 0.256 415 Y C 1.573 177.486 175.900 0.022 0.000 1.159 415 Y CA 0.169 58.282 58.100 0.021 0.000 1.261 415 Y CB 0.418 38.896 38.460 0.030 0.000 1.119 415 Y HN -0.074 nan 8.280 nan 0.000 0.524 416 G N -1.043 107.820 108.800 0.106 0.000 2.392 416 G HA2 0.211 4.170 3.960 -0.002 0.000 0.260 416 G HA3 0.211 4.170 3.960 -0.002 0.000 0.260 416 G C -1.243 173.683 174.900 0.044 0.000 1.226 416 G CA -0.838 44.307 45.100 0.075 0.000 0.913 416 G HN -0.199 nan 8.290 nan 0.000 0.483 417 E N -0.075 120.148 120.200 0.038 0.000 2.504 417 E HA 0.727 5.076 4.350 -0.002 0.000 0.253 417 E C -0.080 176.532 176.600 0.020 0.000 1.151 417 E CA -0.585 55.828 56.400 0.022 0.000 0.972 417 E CB 1.535 31.245 29.700 0.017 0.000 1.247 417 E HN 0.616 nan 8.360 nan 0.000 0.519 418 R N 0.054 120.559 120.500 0.007 0.000 2.626 418 R HA 0.542 4.881 4.340 -0.002 0.000 0.274 418 R C -1.280 175.010 176.300 -0.016 0.000 1.031 418 R CA -0.422 55.677 56.100 -0.001 0.000 0.898 418 R CB 1.085 31.384 30.300 -0.003 0.000 1.222 418 R HN 0.451 nan 8.270 nan 0.000 0.455 419 I N 5.086 125.637 120.570 -0.032 0.000 2.436 419 I HA 0.303 4.471 4.170 -0.002 0.000 0.289 419 I C -0.603 175.453 176.117 -0.103 0.000 1.010 419 I CA -0.845 60.419 61.300 -0.061 0.000 1.098 419 I CB 2.064 40.027 38.000 -0.060 0.000 1.266 419 I HN 0.427 nan 8.210 nan 0.000 0.434 420 L N 8.288 129.449 121.223 -0.103 0.000 2.287 420 L HA 0.401 4.740 4.340 -0.002 0.000 0.280 420 L C -2.049 174.720 176.870 -0.168 0.000 1.055 420 L CA -1.664 53.102 54.840 -0.122 0.000 0.863 420 L CB 0.178 42.190 42.059 -0.079 0.000 1.245 420 L HN 0.320 nan 8.230 nan 0.000 0.432 421 P HA 0.205 nan 4.420 nan 0.000 0.274 421 P C -0.633 176.544 177.300 -0.205 0.000 1.231 421 P CA -0.340 62.540 63.100 -0.368 0.000 0.790 421 P CB 1.337 32.514 31.700 -0.873 0.000 0.951 422 E N 0.352 120.475 120.200 -0.127 0.000 2.227 422 E HA 0.296 4.645 4.350 -0.002 0.000 0.268 422 E C 0.178 176.773 176.600 -0.008 0.000 0.990 422 E CA -1.050 55.317 56.400 -0.054 0.000 0.856 422 E CB 1.299 30.984 29.700 -0.025 0.000 1.159 422 E HN 0.310 nan 8.360 nan 0.000 0.401 423 R N 0.651 121.163 120.500 0.021 0.000 2.538 423 R HA 0.019 4.358 4.340 -0.002 0.000 0.282 423 R C 0.629 176.975 176.300 0.077 0.000 1.009 423 R CA 1.433 57.573 56.100 0.066 0.000 1.063 423 R CB -0.197 30.140 30.300 0.061 0.000 0.945 423 R HN 0.834 nan 8.270 nan 0.000 0.414 424 G N 2.799 111.658 108.800 0.099 0.000 2.199 424 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 424 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 424 G C 0.055 174.988 174.900 0.055 0.000 0.982 424 G CA 0.398 45.543 45.100 0.076 0.000 0.632 424 G HN 0.703 nan 8.290 nan 0.000 0.529 425 E N 0.951 121.206 120.200 0.091 0.000 2.384 425 E HA 0.371 4.720 4.350 -0.002 0.000 0.266 425 E C 0.292 176.980 176.600 0.147 0.000 1.012 425 E CA 0.013 56.473 56.400 0.099 0.000 0.901 425 E CB 0.190 29.928 29.700 0.063 0.000 0.967 425 E HN 0.520 nan 8.360 nan 0.000 0.435 426 Q N 3.824 123.676 119.800 0.086 0.000 2.307 426 Q HA 0.414 4.752 4.340 -0.002 0.000 0.262 426 Q C -0.531 175.521 176.000 0.087 0.000 0.961 426 Q CA -0.458 55.383 55.803 0.063 0.000 0.882 426 Q CB 1.784 30.539 28.738 0.028 0.000 1.264 426 Q HN 0.543 nan 8.270 nan 0.000 0.446 427 I N 2.541 123.174 120.570 0.105 0.000 2.354 427 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 427 I C -0.575 175.562 176.117 0.032 0.000 0.989 427 I CA -0.969 60.384 61.300 0.089 0.000 1.188 427 I CB 1.694 39.791 38.000 0.160 0.000 1.342 427 I HN 0.272 nan 8.210 nan 0.000 0.457 428 V N 7.212 127.138 119.914 0.020 0.000 2.370 428 V HA 0.344 4.463 4.120 -0.002 0.000 0.279 428 V C 0.532 176.606 176.094 -0.034 0.000 1.029 428 V CA -0.564 61.739 62.300 0.004 0.000 0.870 428 V CB 1.209 33.048 31.823 0.026 0.000 0.984 428 V HN 0.524 nan 8.190 nan 0.000 0.451 429 L N 0.000 121.149 121.223 -0.123 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 429 L CA 0.000 54.663 54.840 -0.295 0.000 0.813 429 L CB 0.000 41.568 42.059 -0.819 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502