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 1o6u_1_E DATA FIRST_RESID 2 DATA SEQUENCE SGRVGDLSPR QKEALAKFRE NVQDVLPALP NPDDYFLLRW LRARSFDLQK DATA SEQUENCE SEAXLRKHVE FRKQKDIDNI ISWQPPEVIQ QYLSGGXCGY DLDGCPVWYD DATA SEQUENCE IIGPLDAKGL LFSASKQDLL RTKXRECELL LQECAHQTTK LGRKVETITI DATA SEQUENCE IYDCEGLGLK HLWKPAVEAY GEFLCXFEEN YPETLKRLFV VKAPKLFPVA DATA SEQUENCE YNLIKPFLSE DTRKKIXVLG ANWKEVLLKH ISPDQVPVEY GGTXTDPDGN DATA SEQUENCE PKCKSKINYG GDIPRKYYVR DQVKQQYEHS VQISRGSSHQ VEYEILFPGC DATA SEQUENCE VLRWQFXSDG ADVGFGIFLK TKXGERQRAG EXTEVLPNQR YNSHLVPEDG DATA SEQUENCE TLTCSDPGIY VLRFDNTYSF IHAKKVNFTV EVLLPDKASE EKXKQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 G N 1.972 110.778 108.800 0.009 0.000 2.221 3 G HA2 -0.256 3.705 3.960 0.002 0.000 0.265 3 G HA3 -0.256 3.705 3.960 0.002 0.000 0.265 3 G C -0.143 174.877 174.900 0.200 0.000 1.041 3 G CA 0.427 45.611 45.100 0.140 0.000 0.807 3 G HN 0.780 nan 8.290 nan 0.000 0.502 4 R N -1.152 119.398 120.500 0.084 0.000 2.803 4 R HA 0.592 4.933 4.340 0.002 0.000 0.276 4 R C 0.384 176.692 176.300 0.013 0.000 0.978 4 R CA -1.055 55.079 56.100 0.056 0.000 0.939 4 R CB 1.921 32.252 30.300 0.052 0.000 1.179 4 R HN 0.075 nan 8.270 nan 0.000 0.472 5 V N 2.103 121.990 119.914 -0.044 0.000 2.644 5 V HA 0.052 4.173 4.120 0.002 0.000 0.305 5 V C 1.387 177.466 176.094 -0.025 0.000 1.053 5 V CA 2.119 64.347 62.300 -0.120 0.000 1.186 5 V CB 0.623 32.216 31.823 -0.384 0.000 0.895 5 V HN 1.157 nan 8.190 nan 0.000 0.490 6 G N 4.120 112.908 108.800 -0.021 0.000 2.194 6 G HA2 -0.201 3.760 3.960 0.002 0.000 0.236 6 G HA3 -0.201 3.760 3.960 0.002 0.000 0.236 6 G C 0.073 174.975 174.900 0.003 0.000 0.987 6 G CA 0.257 45.360 45.100 0.005 0.000 0.635 6 G HN 0.843 nan 8.290 nan 0.000 0.520 7 D N 0.107 120.505 120.400 -0.003 0.000 3.220 7 D HA 0.374 5.015 4.640 0.002 0.000 0.309 7 D C 0.091 176.375 176.300 -0.026 0.000 1.276 7 D CA -0.319 53.675 54.000 -0.010 0.000 0.736 7 D CB -0.353 40.446 40.800 -0.001 0.000 1.304 7 D HN 0.326 nan 8.370 nan 0.000 0.582 8 L N 1.124 122.326 121.223 -0.036 0.000 2.317 8 L HA 0.524 4.865 4.340 0.002 0.000 0.281 8 L C 1.001 177.818 176.870 -0.087 0.000 1.024 8 L CA -0.873 53.928 54.840 -0.066 0.000 0.810 8 L CB 1.787 43.824 42.059 -0.036 0.000 1.240 8 L HN 0.181 nan 8.230 nan 0.000 0.427 9 S N 2.558 118.173 115.700 -0.143 0.000 2.624 9 S HA 0.313 4.784 4.470 0.002 0.000 0.263 9 S C -1.621 172.914 174.600 -0.108 0.000 1.287 9 S CA -1.027 57.097 58.200 -0.125 0.000 0.990 9 S CB 0.892 63.994 63.200 -0.164 0.000 0.950 9 S HN 0.527 nan 8.310 nan 0.000 0.561 10 P HA -0.152 nan 4.420 nan 0.000 0.217 10 P C 1.450 178.711 177.300 -0.065 0.000 1.150 10 P CA 1.097 64.163 63.100 -0.057 0.000 0.832 10 P CB 0.029 31.703 31.700 -0.043 0.000 0.787 11 R N 0.360 120.804 120.500 -0.093 0.000 2.092 11 R HA -0.107 4.234 4.340 0.002 0.000 0.231 11 R C 2.463 178.686 176.300 -0.128 0.000 1.119 11 R CA 1.381 57.424 56.100 -0.095 0.000 0.970 11 R CB -0.353 29.882 30.300 -0.109 0.000 0.864 11 R HN 0.190 nan 8.270 nan 0.000 0.440 12 Q N -0.133 119.522 119.800 -0.242 0.000 2.172 12 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 12 Q C 1.856 177.837 176.000 -0.033 0.000 0.964 12 Q CA 1.247 56.841 55.803 -0.349 0.000 0.855 12 Q CB 0.143 28.453 28.738 -0.714 0.000 0.918 12 Q HN 0.294 nan 8.270 nan 0.000 0.444 13 K N 0.918 121.299 120.400 -0.033 0.000 2.057 13 K HA -0.147 4.174 4.320 0.002 0.000 0.206 13 K C 1.889 178.519 176.600 0.050 0.000 1.050 13 K CA 1.180 57.480 56.287 0.023 0.000 0.935 13 K CB 0.064 32.564 32.500 -0.001 0.000 0.715 13 K HN 0.248 nan 8.250 nan 0.000 0.439 14 E N 0.679 120.897 120.200 0.030 0.000 2.031 14 E HA -0.182 4.169 4.350 0.002 0.000 0.193 14 E C 2.118 178.770 176.600 0.087 0.000 0.994 14 E CA 1.075 57.501 56.400 0.044 0.000 0.800 14 E CB -0.149 29.564 29.700 0.022 0.000 0.752 14 E HN 0.305 nan 8.360 nan 0.000 0.447 15 A N 1.412 124.298 122.820 0.110 0.000 1.908 15 A HA -0.205 4.116 4.320 0.002 0.000 0.218 15 A C 2.198 179.920 177.584 0.229 0.000 1.181 15 A CA 1.306 53.451 52.037 0.180 0.000 0.627 15 A CB -0.615 18.552 19.000 0.278 0.000 0.818 15 A HN 0.239 nan 8.150 nan 0.000 0.445 16 L N -0.254 121.113 121.223 0.239 0.000 2.017 16 L HA -0.069 4.272 4.340 0.002 0.000 0.208 16 L C 2.661 179.654 176.870 0.205 0.000 1.073 16 L CA 2.410 57.397 54.840 0.244 0.000 0.745 16 L CB -0.943 41.236 42.059 0.201 0.000 0.894 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 A N -0.624 122.277 122.820 0.135 0.000 1.902 17 A HA -0.247 4.074 4.320 0.002 0.000 0.217 17 A C 2.366 180.005 177.584 0.092 0.000 1.181 17 A CA 1.997 54.090 52.037 0.092 0.000 0.623 17 A CB -0.639 18.398 19.000 0.062 0.000 0.818 17 A HN 0.454 nan 8.150 nan 0.000 0.443 18 K N -0.818 119.650 120.400 0.113 0.000 2.057 18 K HA -0.101 4.220 4.320 0.002 0.000 0.206 18 K C 1.616 178.302 176.600 0.143 0.000 1.050 18 K CA 1.549 57.899 56.287 0.104 0.000 0.935 18 K CB -0.676 31.887 32.500 0.104 0.000 0.715 18 K HN 0.333 nan 8.250 nan 0.000 0.439 19 F N 1.680 121.646 119.950 0.026 0.000 2.126 19 F HA -0.143 4.385 4.527 0.002 0.000 0.299 19 F C 2.237 178.040 175.800 0.006 0.000 1.096 19 F CA 1.943 59.949 58.000 0.010 0.000 1.255 19 F CB -0.437 38.568 39.000 0.008 0.000 0.997 19 F HN 0.057 nan 8.300 nan 0.000 0.479 20 R N 0.404 120.865 120.500 -0.065 0.000 2.096 20 R HA -0.162 4.179 4.340 0.002 0.000 0.235 20 R C 2.162 178.373 176.300 -0.148 0.000 1.127 20 R CA 1.904 57.901 56.100 -0.172 0.000 0.968 20 R CB -0.336 29.947 30.300 -0.029 0.000 0.861 20 R HN 0.432 nan 8.270 nan 0.000 0.440 21 E N 0.010 120.168 120.200 -0.070 0.000 2.072 21 E HA -0.144 4.207 4.350 0.002 0.000 0.191 21 E C 1.695 178.247 176.600 -0.080 0.000 0.985 21 E CA 0.991 57.358 56.400 -0.055 0.000 0.801 21 E CB -0.093 29.597 29.700 -0.016 0.000 0.750 21 E HN 0.392 nan 8.360 nan 0.000 0.452 22 N N 0.655 119.307 118.700 -0.081 0.000 2.272 22 N HA -0.127 4.614 4.740 0.002 0.000 0.185 22 N C 1.701 177.124 175.510 -0.144 0.000 1.014 22 N CA 1.377 54.380 53.050 -0.078 0.000 0.870 22 N CB 0.056 38.536 38.487 -0.011 0.000 0.975 22 N HN 0.184 nan 8.380 nan 0.000 0.433 23 V N -2.307 117.449 119.914 -0.262 0.000 3.319 23 V HA 0.254 4.375 4.120 0.002 0.000 0.317 23 V C 1.802 177.772 176.094 -0.206 0.000 1.411 23 V CA -0.110 62.023 62.300 -0.278 0.000 1.112 23 V CB 0.379 31.915 31.823 -0.478 0.000 1.031 23 V HN -0.148 nan 8.190 nan 0.000 0.448 24 Q N 3.835 123.540 119.800 -0.158 0.000 2.133 24 Q HA -0.288 4.053 4.340 0.002 0.000 0.208 24 Q C 1.631 177.574 176.000 -0.094 0.000 0.991 24 Q CA 2.882 58.618 55.803 -0.112 0.000 0.867 24 Q CB -0.731 27.958 28.738 -0.080 0.000 0.911 24 Q HN 0.952 nan 8.270 nan 0.000 0.417 25 D N -1.824 118.523 120.400 -0.089 0.000 2.384 25 D HA -0.118 4.523 4.640 0.002 0.000 0.222 25 D C 1.316 177.568 176.300 -0.081 0.000 0.976 25 D CA 0.914 54.870 54.000 -0.074 0.000 0.915 25 D CB 0.004 40.764 40.800 -0.066 0.000 0.896 25 D HN 0.201 nan 8.370 nan 0.000 0.523 26 V N -0.399 119.455 119.914 -0.100 0.000 3.502 26 V HA 0.211 4.332 4.120 0.002 0.000 0.288 26 V C 1.620 177.654 176.094 -0.100 0.000 1.461 26 V CA -0.129 62.111 62.300 -0.101 0.000 1.029 26 V CB 0.021 31.774 31.823 -0.116 0.000 0.843 26 V HN 0.257 nan 8.190 nan 0.000 0.438 27 L N 1.752 122.914 121.223 -0.100 0.000 2.083 27 L HA -0.038 4.303 4.340 0.002 0.000 0.209 27 L C 0.085 176.901 176.870 -0.090 0.000 1.083 27 L CA 1.748 56.533 54.840 -0.093 0.000 0.752 27 L CB -1.853 40.156 42.059 -0.083 0.000 0.899 27 L HN 0.367 nan 8.230 nan 0.000 0.433 28 P HA -0.192 nan 4.420 nan 0.000 0.218 28 P C 1.183 178.439 177.300 -0.073 0.000 1.148 28 P CA 1.857 64.917 63.100 -0.067 0.000 0.822 28 P CB 0.080 31.747 31.700 -0.055 0.000 0.784 29 A N -0.958 121.815 122.820 -0.079 0.000 2.235 29 A HA 0.133 4.454 4.320 0.002 0.000 0.208 29 A C 1.294 178.822 177.584 -0.094 0.000 1.172 29 A CA 0.236 52.225 52.037 -0.080 0.000 0.786 29 A CB -0.798 18.154 19.000 -0.081 0.000 0.804 29 A HN 0.168 nan 8.150 nan 0.000 0.479 30 L N 1.025 122.179 121.223 -0.116 0.000 2.334 30 L HA 0.375 4.716 4.340 0.002 0.000 0.275 30 L C -2.283 174.464 176.870 -0.205 0.000 1.036 30 L CA -2.275 52.465 54.840 -0.165 0.000 0.807 30 L CB 1.830 43.759 42.059 -0.216 0.000 1.231 30 L HN 0.037 nan 8.230 nan 0.000 0.438 31 P HA 0.094 nan 4.420 nan 0.000 0.286 31 P C -0.653 176.479 177.300 -0.280 0.000 1.321 31 P CA -0.229 62.763 63.100 -0.179 0.000 0.790 31 P CB 0.926 32.571 31.700 -0.092 0.000 0.897 32 N N 3.736 122.318 118.700 -0.197 0.000 2.641 32 N HA -0.134 4.607 4.740 0.002 0.000 0.267 32 N C -2.147 173.212 175.510 -0.253 0.000 1.087 32 N CA 0.111 53.068 53.050 -0.156 0.000 0.731 32 N CB -1.302 37.143 38.487 -0.071 0.000 0.886 32 N HN 0.283 nan 8.380 nan 0.000 0.547 33 P HA 0.121 nan 4.420 nan 0.000 0.220 33 P C -0.451 176.929 177.300 0.134 0.000 1.806 33 P CA -0.255 62.746 63.100 -0.164 0.000 0.976 33 P CB -0.260 31.370 31.700 -0.117 0.000 1.952 34 D N -1.203 119.314 120.400 0.195 0.000 2.398 34 D HA 0.010 4.651 4.640 0.002 0.000 0.264 34 D C 0.842 177.304 176.300 0.270 0.000 1.263 34 D CA -0.232 53.900 54.000 0.220 0.000 1.037 34 D CB 0.188 41.144 40.800 0.260 0.000 1.101 34 D HN -0.090 nan 8.370 nan 0.000 0.551 35 D N -1.393 119.106 120.400 0.165 0.000 2.144 35 D HA -0.136 4.505 4.640 0.002 0.000 0.200 35 D C 1.939 178.279 176.300 0.066 0.000 0.978 35 D CA 1.107 55.150 54.000 0.071 0.000 0.833 35 D CB -0.430 40.325 40.800 -0.076 0.000 0.961 35 D HN 0.421 nan 8.370 nan 0.000 0.470 36 Y N -0.144 120.241 120.300 0.143 0.000 2.181 36 Y HA -0.167 4.384 4.550 0.002 0.000 0.288 36 Y C 2.240 178.214 175.900 0.122 0.000 1.146 36 Y CA 0.704 58.869 58.100 0.108 0.000 1.164 36 Y CB -0.632 37.887 38.460 0.099 0.000 0.982 36 Y HN -0.055 nan 8.280 nan 0.000 0.515 37 F N 0.386 120.486 119.950 0.249 0.000 2.075 37 F HA -0.216 4.312 4.527 0.002 0.000 0.297 37 F C 1.943 177.924 175.800 0.301 0.000 1.113 37 F CA 1.538 59.672 58.000 0.222 0.000 1.218 37 F CB -0.613 38.528 39.000 0.234 0.000 0.984 37 F HN -0.086 nan 8.300 nan 0.000 0.472 38 L N -0.152 121.278 121.223 0.346 0.000 2.083 38 L HA -0.224 4.117 4.340 0.002 0.000 0.209 38 L C 2.413 179.391 176.870 0.180 0.000 1.083 38 L CA 1.054 56.125 54.840 0.385 0.000 0.752 38 L CB -0.784 41.526 42.059 0.419 0.000 0.899 38 L HN 0.234 nan 8.230 nan 0.000 0.433 39 L N -0.708 120.535 121.223 0.033 0.000 2.362 39 L HA -0.135 4.206 4.340 0.002 0.000 0.219 39 L C 2.727 179.434 176.870 -0.271 0.000 1.134 39 L CA 0.731 55.493 54.840 -0.131 0.000 0.807 39 L CB -0.403 41.632 42.059 -0.039 0.000 0.927 39 L HN 0.222 nan 8.230 nan 0.000 0.447 40 R N -0.818 119.486 120.500 -0.326 0.000 2.092 40 R HA -0.150 4.191 4.340 0.002 0.000 0.231 40 R C 2.041 177.924 176.300 -0.694 0.000 1.119 40 R CA 1.668 57.441 56.100 -0.545 0.000 0.970 40 R CB -0.261 29.596 30.300 -0.738 0.000 0.864 40 R HN 0.390 nan 8.270 nan 0.000 0.440 41 W N 0.714 121.759 121.300 -0.425 0.000 2.453 41 W HA 0.033 4.694 4.660 0.002 0.000 0.289 41 W C 1.901 178.085 176.519 -0.558 0.000 1.215 41 W CA 0.191 57.280 57.345 -0.428 0.000 1.297 41 W CB -0.382 28.892 29.460 -0.311 0.000 1.113 41 W HN -0.027 nan 8.180 nan 0.000 0.551 42 L N 0.189 121.074 121.223 -0.563 0.000 2.056 42 L HA -0.142 4.199 4.340 0.002 0.000 0.207 42 L C 2.647 178.968 176.870 -0.915 0.000 1.078 42 L CA 1.390 55.653 54.840 -0.961 0.000 0.749 42 L CB -0.709 40.524 42.059 -1.377 0.000 0.901 42 L HN -0.063 nan 8.230 nan 0.000 0.433 43 R N -0.117 119.957 120.500 -0.709 0.000 2.096 43 R HA -0.107 4.234 4.340 0.002 0.000 0.235 43 R C 2.294 178.446 176.300 -0.247 0.000 1.127 43 R CA 1.218 57.108 56.100 -0.350 0.000 0.968 43 R CB -0.439 29.745 30.300 -0.193 0.000 0.861 43 R HN 0.330 nan 8.270 nan 0.000 0.440 44 A N 0.791 123.431 122.820 -0.301 0.000 2.125 44 A HA -0.084 4.237 4.320 0.002 0.000 0.219 44 A C 1.304 178.782 177.584 -0.177 0.000 1.156 44 A CA 1.088 52.980 52.037 -0.242 0.000 0.671 44 A CB 0.106 18.924 19.000 -0.303 0.000 0.794 44 A HN 0.078 nan 8.150 nan 0.000 0.459 45 R N -0.945 119.440 120.500 -0.192 0.000 2.668 45 R HA 0.243 4.584 4.340 0.002 0.000 0.435 45 R C 0.028 176.269 176.300 -0.099 0.000 1.059 45 R CA 0.426 56.445 56.100 -0.135 0.000 1.073 45 R CB -0.529 29.688 30.300 -0.138 0.000 1.401 45 R HN 0.340 nan 8.270 nan 0.000 0.590 46 S N 0.931 116.597 115.700 -0.057 0.000 3.549 46 S HA -0.211 4.260 4.470 0.002 0.000 0.366 46 S C 0.076 174.794 174.600 0.198 0.000 1.012 46 S CA 0.913 59.163 58.200 0.083 0.000 1.141 46 S CB -1.560 61.666 63.200 0.044 0.000 0.910 46 S HN 0.583 nan 8.310 nan 0.000 0.471 47 F N -0.940 118.930 119.950 -0.134 0.000 3.084 47 F HA -0.204 4.324 4.527 0.002 0.000 0.286 47 F C 0.700 176.422 175.800 -0.131 0.000 0.855 47 F CA 1.019 58.928 58.000 -0.151 0.000 1.091 47 F CB -1.222 37.712 39.000 -0.109 0.000 1.177 47 F HN 0.528 nan 8.300 nan 0.000 0.542 48 D N 1.522 121.903 120.400 -0.033 0.000 2.336 48 D HA 0.184 4.825 4.640 0.002 0.000 0.249 48 D C 1.255 177.509 176.300 -0.076 0.000 1.213 48 D CA -0.156 53.827 54.000 -0.028 0.000 0.870 48 D CB 0.628 41.408 40.800 -0.032 0.000 1.076 48 D HN 0.308 nan 8.370 nan 0.000 0.483 49 L N 3.156 124.361 121.223 -0.029 0.000 2.043 49 L HA -0.236 4.105 4.340 0.002 0.000 0.212 49 L C 2.559 179.447 176.870 0.030 0.000 1.075 49 L CA 1.276 56.116 54.840 0.001 0.000 0.752 49 L CB -0.277 41.825 42.059 0.071 0.000 0.891 49 L HN 0.560 nan 8.230 nan 0.000 0.432 50 Q N 0.396 120.206 119.800 0.016 0.000 1.990 50 Q HA -0.222 4.119 4.340 0.002 0.000 0.200 50 Q C 2.245 178.248 176.000 0.005 0.000 0.980 50 Q CA 1.612 57.427 55.803 0.019 0.000 0.832 50 Q CB 0.098 28.841 28.738 0.009 0.000 0.897 50 Q HN 0.394 nan 8.270 nan 0.000 0.427 51 K N -0.121 120.267 120.400 -0.019 0.000 2.063 51 K HA -0.101 4.220 4.320 0.002 0.000 0.208 51 K C 2.289 178.865 176.600 -0.039 0.000 1.048 51 K CA 1.539 57.808 56.287 -0.030 0.000 0.928 51 K CB -0.105 32.370 32.500 -0.043 0.000 0.713 51 K HN 0.079 nan 8.250 nan 0.000 0.442 52 S N 1.149 116.791 115.700 -0.096 0.000 2.370 52 S HA -0.204 4.267 4.470 0.002 0.000 0.226 52 S C 1.977 176.605 174.600 0.047 0.000 1.033 52 S CA 1.387 59.489 58.200 -0.163 0.000 1.011 52 S CB -0.147 62.709 63.200 -0.573 0.000 0.852 52 S HN 0.379 nan 8.310 nan 0.000 0.457 53 E N 1.150 121.453 120.200 0.173 0.000 2.107 53 E HA 0.033 4.384 4.350 0.002 0.000 0.191 53 E C 0.986 177.618 176.600 0.054 0.000 0.982 53 E CA 0.560 57.103 56.400 0.238 0.000 0.809 53 E CB -0.098 29.715 29.700 0.189 0.000 0.756 53 E HN 0.491 nan 8.360 nan 0.000 0.459 57 R N 0.494 120.884 120.500 -0.183 0.000 2.096 57 R HA -0.101 4.240 4.340 0.002 0.000 0.235 57 R C 1.888 178.139 176.300 -0.082 0.000 1.127 57 R CA 1.699 57.727 56.100 -0.121 0.000 0.968 57 R CB -0.177 30.076 30.300 -0.080 0.000 0.861 57 R HN 0.322 nan 8.270 nan 0.000 0.440 58 K N 0.015 120.381 120.400 -0.057 0.000 2.097 58 K HA -0.221 4.100 4.320 0.002 0.000 0.205 58 K C 2.017 178.640 176.600 0.038 0.000 1.050 58 K CA 1.585 57.867 56.287 -0.008 0.000 0.938 58 K CB -0.097 32.403 32.500 -0.001 0.000 0.718 58 K HN 0.171 nan 8.250 nan 0.000 0.442 59 H N 0.184 119.184 119.070 -0.117 0.000 2.389 59 H HA -0.047 4.510 4.556 0.002 0.000 0.299 59 H C 1.689 177.034 175.328 0.028 0.000 1.081 59 H CA 1.665 57.675 56.048 -0.064 0.000 1.345 59 H CB -0.182 29.435 29.762 -0.242 0.000 1.393 59 H HN -0.023 nan 8.280 nan 0.000 0.520 60 V N 0.663 120.470 119.914 -0.178 0.000 2.332 60 V HA -0.221 3.900 4.120 0.002 0.000 0.248 60 V C 2.481 178.494 176.094 -0.135 0.000 1.055 60 V CA 2.220 64.400 62.300 -0.201 0.000 1.038 60 V CB -0.515 31.222 31.823 -0.143 0.000 0.651 60 V HN 0.438 nan 8.190 nan 0.000 0.450 61 E N 0.130 120.291 120.200 -0.066 0.000 2.106 61 E HA -0.228 4.123 4.350 0.002 0.000 0.192 61 E C 1.891 178.480 176.600 -0.017 0.000 0.984 61 E CA 1.483 57.859 56.400 -0.039 0.000 0.806 61 E CB -0.478 29.214 29.700 -0.012 0.000 0.750 61 E HN 0.576 nan 8.360 nan 0.000 0.458 62 F N 1.053 120.930 119.950 -0.122 0.000 2.146 62 F HA -0.053 4.475 4.527 0.002 0.000 0.298 62 F C 2.053 177.776 175.800 -0.128 0.000 1.096 62 F CA 1.562 59.507 58.000 -0.092 0.000 1.275 62 F CB -0.101 38.883 39.000 -0.027 0.000 1.008 62 F HN -0.084 nan 8.300 nan 0.000 0.480 63 R N 0.432 120.819 120.500 -0.187 0.000 2.127 63 R HA -0.188 4.153 4.340 0.002 0.000 0.238 63 R C 2.332 178.471 176.300 -0.269 0.000 1.134 63 R CA 1.732 57.665 56.100 -0.278 0.000 0.975 63 R CB -0.442 29.708 30.300 -0.251 0.000 0.865 63 R HN 0.346 nan 8.270 nan 0.000 0.447 64 K N 0.577 120.851 120.400 -0.209 0.000 2.031 64 K HA -0.129 4.192 4.320 0.002 0.000 0.205 64 K C 2.091 178.579 176.600 -0.185 0.000 1.049 64 K CA 1.052 57.242 56.287 -0.163 0.000 0.939 64 K CB 0.197 32.627 32.500 -0.117 0.000 0.717 64 K HN 0.025 nan 8.250 nan 0.000 0.438 65 Q N 0.602 120.276 119.800 -0.210 0.000 2.124 65 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 65 Q C 1.455 177.290 176.000 -0.276 0.000 0.977 65 Q CA 1.243 56.924 55.803 -0.204 0.000 0.850 65 Q CB 0.080 28.719 28.738 -0.164 0.000 0.901 65 Q HN 0.236 nan 8.270 nan 0.000 0.429 66 K N 0.763 120.895 120.400 -0.447 0.000 2.374 66 K HA 0.014 4.335 4.320 0.002 0.000 0.196 66 K C -0.181 176.225 176.600 -0.325 0.000 1.023 66 K CA 0.058 56.074 56.287 -0.453 0.000 1.103 66 K CB 0.143 32.202 32.500 -0.735 0.000 0.848 66 K HN 0.127 nan 8.250 nan 0.000 0.528 67 D N 1.188 121.436 120.400 -0.254 0.000 2.697 67 D HA -0.177 4.464 4.640 0.002 0.000 0.235 67 D C 0.742 176.964 176.300 -0.131 0.000 1.167 67 D CA 0.090 53.993 54.000 -0.161 0.000 0.656 67 D CB -0.665 40.061 40.800 -0.123 0.000 1.025 67 D HN 0.036 nan 8.370 nan 0.000 0.419 68 I N 0.498 120.980 120.570 -0.145 0.000 2.361 68 I HA -0.195 3.976 4.170 0.002 0.000 0.251 68 I C 1.949 178.073 176.117 0.012 0.000 1.133 68 I CA 1.208 62.480 61.300 -0.047 0.000 1.413 68 I CB -0.750 37.256 38.000 0.009 0.000 1.073 68 I HN 0.315 nan 8.210 nan 0.000 0.424 69 D N 1.002 121.396 120.400 -0.010 0.000 2.265 69 D HA -0.181 4.460 4.640 0.002 0.000 0.208 69 D C 1.090 177.407 176.300 0.028 0.000 0.977 69 D CA 1.135 55.141 54.000 0.011 0.000 0.871 69 D CB -0.220 40.573 40.800 -0.011 0.000 0.925 69 D HN 0.459 nan 8.370 nan 0.000 0.485 70 N N -0.470 118.244 118.700 0.024 0.000 2.170 70 N HA 0.182 4.923 4.740 0.002 0.000 0.222 70 N C 1.330 176.892 175.510 0.087 0.000 1.218 70 N CA -0.169 52.912 53.050 0.051 0.000 0.889 70 N CB 0.905 39.417 38.487 0.042 0.000 1.083 70 N HN 0.054 nan 8.380 nan 0.000 0.520 71 I N 0.616 121.232 120.570 0.076 0.000 2.454 71 I HA -0.139 4.032 4.170 0.002 0.000 0.254 71 I C 1.340 177.581 176.117 0.207 0.000 1.156 71 I CA 1.123 62.493 61.300 0.117 0.000 1.433 71 I CB 0.175 38.211 38.000 0.061 0.000 1.082 71 I HN 0.164 nan 8.210 nan 0.000 0.432 72 I N 0.403 121.069 120.570 0.159 0.000 2.493 72 I HA -0.248 3.923 4.170 0.002 0.000 0.254 72 I C 2.463 178.672 176.117 0.153 0.000 1.160 72 I CA 1.443 62.836 61.300 0.155 0.000 1.445 72 I CB -0.324 37.749 38.000 0.121 0.000 1.086 72 I HN 0.366 nan 8.210 nan 0.000 0.433 73 S N -0.704 115.087 115.700 0.151 0.000 2.461 73 S HA -0.151 4.320 4.470 0.002 0.000 0.228 73 S C 0.526 175.216 174.600 0.150 0.000 1.005 73 S CA -0.361 57.913 58.200 0.124 0.000 0.942 73 S CB -0.533 62.728 63.200 0.102 0.000 0.776 73 S HN 0.467 nan 8.310 nan 0.000 0.514 74 W N 3.859 125.175 121.300 0.026 0.000 2.264 74 W HA 0.302 4.963 4.660 0.002 0.000 0.331 74 W C -0.424 176.111 176.519 0.027 0.000 1.364 74 W CA -0.089 57.270 57.345 0.024 0.000 1.253 74 W CB 0.372 29.845 29.460 0.022 0.000 1.215 74 W HN 0.113 nan 8.180 nan 0.000 0.561 75 Q N 7.545 126.905 119.800 -0.734 0.000 2.325 75 Q HA 0.323 4.664 4.340 0.002 0.000 0.262 75 Q C -2.060 173.212 176.000 -1.213 0.000 0.968 75 Q CA -2.136 53.253 55.803 -0.689 0.000 0.877 75 Q CB 1.063 29.576 28.738 -0.375 0.000 1.253 75 Q HN 0.298 nan 8.270 nan 0.000 0.448 76 P HA 0.166 nan 4.420 nan 0.000 0.272 76 P C -2.365 174.704 177.300 -0.385 0.000 1.223 76 P CA -1.076 61.559 63.100 -0.775 0.000 0.784 76 P CB -0.084 31.468 31.700 -0.245 0.000 0.923 77 P HA -0.046 nan 4.420 nan 0.000 0.268 77 P C 1.005 178.275 177.300 -0.050 0.000 1.208 77 P CA 0.138 63.197 63.100 -0.068 0.000 0.777 77 P CB 0.405 32.124 31.700 0.032 0.000 0.875 78 E N 1.910 122.104 120.200 -0.011 0.000 2.065 78 E HA -0.242 4.110 4.350 0.002 0.000 0.201 78 E C 1.645 178.220 176.600 -0.042 0.000 1.016 78 E CA 1.639 58.041 56.400 0.003 0.000 0.818 78 E CB -0.337 29.423 29.700 0.100 0.000 0.749 78 E HN 0.171 nan 8.360 nan 0.000 0.453 79 V N 0.978 120.849 119.914 -0.071 0.000 2.380 79 V HA -0.263 3.858 4.120 0.002 0.000 0.251 79 V C 2.199 178.263 176.094 -0.051 0.000 1.063 79 V CA 1.936 64.091 62.300 -0.242 0.000 1.055 79 V CB -0.297 31.355 31.823 -0.285 0.000 0.657 79 V HN 0.344 nan 8.190 nan 0.000 0.455 80 I N -0.737 119.819 120.570 -0.023 0.000 2.286 80 I HA -0.228 3.943 4.170 0.002 0.000 0.245 80 I C 2.636 178.736 176.117 -0.028 0.000 1.104 80 I CA 1.573 62.876 61.300 0.005 0.000 1.397 80 I CB -0.379 37.642 38.000 0.035 0.000 1.072 80 I HN 0.365 nan 8.210 nan 0.000 0.417 81 Q N 0.188 119.951 119.800 -0.062 0.000 2.170 81 Q HA -0.218 4.123 4.340 0.002 0.000 0.203 81 Q C 2.191 178.108 176.000 -0.139 0.000 0.976 81 Q CA 1.118 56.872 55.803 -0.082 0.000 0.858 81 Q CB -0.002 28.683 28.738 -0.087 0.000 0.907 81 Q HN 0.512 nan 8.270 nan 0.000 0.433 82 Q N -0.889 118.781 119.800 -0.217 0.000 2.163 82 Q HA -0.062 4.279 4.340 0.002 0.000 0.198 82 Q C 0.941 176.546 176.000 -0.659 0.000 0.954 82 Q CA 1.255 56.773 55.803 -0.474 0.000 0.851 82 Q CB 0.233 28.573 28.738 -0.664 0.000 0.928 82 Q HN 0.528 nan 8.270 nan 0.000 0.459 83 Y N -0.809 119.432 120.300 -0.098 0.000 2.500 83 Y HA 0.217 4.768 4.550 0.002 0.000 0.246 83 Y C 0.331 176.194 175.900 -0.062 0.000 1.146 83 Y CA -0.729 57.326 58.100 -0.076 0.000 1.230 83 Y CB 0.700 39.101 38.460 -0.098 0.000 1.214 83 Y HN -0.044 nan 8.280 nan 0.000 0.526 84 L N 2.465 123.712 121.223 0.040 0.000 2.342 84 L HA 0.302 4.643 4.340 0.002 0.000 0.285 84 L C 0.682 177.537 176.870 -0.025 0.000 1.095 84 L CA -0.653 54.196 54.840 0.015 0.000 0.843 84 L CB -0.214 41.855 42.059 0.018 0.000 1.201 84 L HN 0.163 nan 8.230 nan 0.000 0.445 85 S N 3.615 119.286 115.700 -0.048 0.000 2.580 85 S HA 0.786 5.257 4.470 0.002 0.000 0.266 85 S C 0.432 174.933 174.600 -0.166 0.000 1.354 85 S CA 0.015 58.138 58.200 -0.130 0.000 1.008 85 S CB 0.833 63.949 63.200 -0.140 0.000 0.898 85 S HN 1.699 nan 8.310 nan 0.000 0.555 86 G N -0.583 108.013 108.800 -0.341 0.000 2.479 86 G HA2 0.506 4.467 3.960 0.002 0.000 0.686 86 G HA3 0.506 4.467 3.960 0.002 0.000 0.686 86 G C -0.253 174.188 174.900 -0.764 0.000 1.295 86 G CA -0.326 44.457 45.100 -0.528 0.000 0.922 86 G HN 2.315 nan 8.290 nan 0.000 0.582 90 G N 4.547 113.194 108.800 -0.254 0.000 2.795 90 G HA2 0.040 4.001 3.960 0.002 0.000 0.664 90 G HA3 0.040 4.001 3.960 0.002 0.000 0.664 90 G C -1.494 173.107 174.900 -0.498 0.000 1.381 90 G CA -0.113 44.818 45.100 -0.282 0.000 0.853 90 G HN 1.379 nan 8.290 nan 0.000 0.545 91 Y N 0.567 120.934 120.300 0.112 0.000 2.477 91 Y HA 0.540 5.091 4.550 0.002 0.000 0.347 91 Y C 0.537 176.501 175.900 0.106 0.000 0.981 91 Y CA -0.367 57.795 58.100 0.105 0.000 1.033 91 Y CB 1.834 40.346 38.460 0.087 0.000 1.245 91 Y HN 0.919 nan 8.280 nan 0.000 0.455 92 D N 0.508 121.059 120.400 0.252 0.000 2.433 92 D HA 0.085 4.726 4.640 0.002 0.000 0.255 92 D C 0.844 177.254 176.300 0.184 0.000 1.226 92 D CA -0.387 53.736 54.000 0.204 0.000 1.015 92 D CB 0.665 41.585 40.800 0.200 0.000 1.091 92 D HN 0.578 nan 8.370 nan 0.000 0.527 93 L N -0.650 120.667 121.223 0.158 0.000 2.349 93 L HA -0.130 4.211 4.340 0.002 0.000 0.220 93 L C 1.066 177.997 176.870 0.102 0.000 1.130 93 L CA 1.246 56.157 54.840 0.118 0.000 0.791 93 L CB -0.414 41.704 42.059 0.097 0.000 0.918 93 L HN 0.389 nan 8.230 nan 0.000 0.444 94 D N -0.541 119.928 120.400 0.114 0.000 2.339 94 D HA 0.082 4.723 4.640 0.002 0.000 0.217 94 D C 1.643 177.989 176.300 0.077 0.000 1.050 94 D CA 1.012 55.065 54.000 0.088 0.000 0.856 94 D CB 0.799 41.653 40.800 0.090 0.000 0.922 94 D HN 0.366 nan 8.370 nan 0.000 0.518 95 G N 0.551 109.413 108.800 0.103 0.000 2.176 95 G HA2 -0.273 3.688 3.960 0.002 0.000 0.232 95 G HA3 -0.273 3.688 3.960 0.002 0.000 0.232 95 G C 0.479 175.462 174.900 0.140 0.000 0.986 95 G CA -0.032 45.113 45.100 0.076 0.000 0.643 95 G HN 0.365 nan 8.290 nan 0.000 0.522 96 C N 2.030 121.437 119.300 0.178 0.000 2.601 96 C HA 0.530 4.991 4.460 0.002 0.000 0.409 96 C C -1.198 173.972 174.990 0.300 0.000 1.293 96 C CA -1.142 57.993 59.018 0.195 0.000 2.101 96 C CB 0.853 28.671 27.740 0.131 0.000 2.639 96 C HN 0.366 nan 8.230 nan 0.000 0.592 97 P HA 0.224 nan 4.420 nan 0.000 0.269 97 P C -0.856 176.529 177.300 0.142 0.000 1.215 97 P CA 0.080 63.331 63.100 0.252 0.000 0.780 97 P CB 0.407 32.251 31.700 0.240 0.000 0.898 98 V N 3.629 123.583 119.914 0.067 0.000 2.495 98 V HA 0.387 4.508 4.120 0.002 0.000 0.298 98 V C -0.712 175.457 176.094 0.126 0.000 1.031 98 V CA -0.532 61.809 62.300 0.068 0.000 0.871 98 V CB 1.649 33.492 31.823 0.034 0.000 0.988 98 V HN 0.623 nan 8.190 nan 0.000 0.432 99 W N 5.799 127.047 121.300 -0.087 0.000 2.632 99 W HA 0.596 5.257 4.660 0.002 0.000 0.328 99 W C -2.068 174.345 176.519 -0.176 0.000 1.044 99 W CA -0.774 56.540 57.345 -0.052 0.000 1.225 99 W CB 1.751 31.181 29.460 -0.050 0.000 1.396 99 W HN 0.485 nan 8.180 nan 0.000 0.499 100 Y N 4.236 123.973 120.300 -0.937 0.000 2.341 100 Y HA 0.236 4.787 4.550 0.002 0.000 0.337 100 Y C 0.275 175.656 175.900 -0.864 0.000 1.014 100 Y CA -0.148 57.498 58.100 -0.757 0.000 1.111 100 Y CB 1.161 39.193 38.460 -0.715 0.000 1.194 100 Y HN 0.189 nan 8.280 nan 0.000 0.462 101 D N 4.046 124.217 120.400 -0.381 0.000 2.308 101 D HA 0.386 5.027 4.640 0.002 0.000 0.242 101 D C -0.817 175.227 176.300 -0.426 0.000 1.059 101 D CA -0.201 53.585 54.000 -0.357 0.000 0.830 101 D CB 1.938 42.458 40.800 -0.467 0.000 1.161 101 D HN 0.282 nan 8.370 nan 0.000 0.494 102 I N 4.504 124.860 120.570 -0.355 0.000 2.428 102 I HA 0.141 4.312 4.170 0.002 0.000 0.279 102 I C 1.274 177.246 176.117 -0.242 0.000 1.040 102 I CA -0.469 60.676 61.300 -0.258 0.000 1.171 102 I CB 1.083 38.937 38.000 -0.243 0.000 1.312 102 I HN 0.269 nan 8.210 nan 0.000 0.470 103 I N 3.657 124.052 120.570 -0.291 0.000 2.277 103 I HA -0.012 4.159 4.170 0.002 0.000 0.243 103 I C 2.536 178.495 176.117 -0.263 0.000 1.094 103 I CA 1.201 62.314 61.300 -0.312 0.000 1.393 103 I CB -1.267 36.522 38.000 -0.351 0.000 1.078 103 I HN 0.567 nan 8.210 nan 0.000 0.417 104 G N 3.644 112.348 108.800 -0.160 0.000 2.681 104 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 104 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 104 G C -0.567 174.426 174.900 0.156 0.000 1.210 104 G CA 1.209 46.314 45.100 0.008 0.000 0.783 104 G HN 0.367 nan 8.290 nan 0.000 0.609 105 P HA 0.177 nan 4.420 nan 0.000 0.249 105 P C 0.364 177.725 177.300 0.101 0.000 1.229 105 P CA -0.271 62.893 63.100 0.107 0.000 0.788 105 P CB 0.007 31.771 31.700 0.108 0.000 1.072 106 L N 1.635 122.925 121.223 0.111 0.000 2.455 106 L HA 0.197 4.538 4.340 0.002 0.000 0.272 106 L C 0.125 177.043 176.870 0.079 0.000 1.174 106 L CA 0.482 55.368 54.840 0.076 0.000 0.869 106 L CB -0.171 41.903 42.059 0.024 0.000 1.130 106 L HN -0.239 nan 8.230 nan 0.000 0.474 107 D N 4.023 124.425 120.400 0.003 0.000 2.505 107 D HA 0.368 5.009 4.640 0.002 0.000 0.242 107 D C 0.904 177.139 176.300 -0.109 0.000 1.136 107 D CA 0.322 54.276 54.000 -0.077 0.000 0.954 107 D CB 1.141 41.880 40.800 -0.102 0.000 1.002 107 D HN 0.681 nan 8.370 nan 0.000 0.512 108 A N 4.319 127.091 122.820 -0.081 0.000 1.873 108 A HA -0.247 4.074 4.320 0.002 0.000 0.218 108 A C 2.061 179.558 177.584 -0.145 0.000 1.193 108 A CA 1.417 53.441 52.037 -0.022 0.000 0.629 108 A CB -0.269 18.808 19.000 0.129 0.000 0.826 108 A HN 0.531 nan 8.150 nan 0.000 0.447 109 K N -1.188 118.910 120.400 -0.504 0.000 2.026 109 K HA -0.116 4.205 4.320 0.002 0.000 0.208 109 K C 2.219 178.226 176.600 -0.988 0.000 1.048 109 K CA 1.143 56.733 56.287 -1.160 0.000 0.929 109 K CB -0.588 31.031 32.500 -1.468 0.000 0.713 109 K HN 0.490 nan 8.250 nan 0.000 0.439 110 G N 1.627 110.093 108.800 -0.556 0.000 2.476 110 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 110 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 110 G C 1.518 176.267 174.900 -0.251 0.000 1.164 110 G CA 0.845 45.739 45.100 -0.343 0.000 0.768 110 G HN 0.114 nan 8.290 nan 0.000 0.560 111 L N -0.240 120.882 121.223 -0.168 0.000 2.017 111 L HA 0.013 4.354 4.340 0.002 0.000 0.208 111 L C 2.882 179.739 176.870 -0.021 0.000 1.073 111 L CA 0.662 55.464 54.840 -0.064 0.000 0.745 111 L CB -0.358 41.687 42.059 -0.024 0.000 0.894 111 L HN 0.172 nan 8.230 nan 0.000 0.432 112 L N -1.476 119.732 121.223 -0.024 0.000 2.291 112 L HA -0.148 4.193 4.340 0.002 0.000 0.214 112 L C 1.982 179.010 176.870 0.264 0.000 1.120 112 L CA 0.556 55.465 54.840 0.115 0.000 0.799 112 L CB -0.230 41.956 42.059 0.211 0.000 0.925 112 L HN 0.220 nan 8.230 nan 0.000 0.446 113 F N -1.263 118.588 119.950 -0.165 0.000 2.776 113 F HA 0.084 4.612 4.527 0.002 0.000 0.300 113 F C 2.153 177.825 175.800 -0.214 0.000 1.116 113 F CA 0.084 57.911 58.000 -0.288 0.000 1.375 113 F CB -0.398 38.172 39.000 -0.716 0.000 1.109 113 F HN -0.050 nan 8.300 nan 0.000 0.585 114 S N -1.114 114.624 115.700 0.064 0.000 2.526 114 S HA 0.596 5.067 4.470 0.002 0.000 0.220 114 S C 0.706 175.384 174.600 0.129 0.000 1.017 114 S CA 0.250 58.533 58.200 0.138 0.000 0.930 114 S CB 0.661 63.961 63.200 0.167 0.000 0.856 114 S HN 0.134 nan 8.310 nan 0.000 0.497 115 A N 1.573 124.456 122.820 0.105 0.000 2.593 115 A HA 0.758 5.079 4.320 0.002 0.000 0.290 115 A C -0.338 177.309 177.584 0.105 0.000 1.126 115 A CA -0.659 51.442 52.037 0.107 0.000 0.695 115 A CB 0.827 19.886 19.000 0.098 0.000 1.290 115 A HN 0.273 nan 8.150 nan 0.000 0.414 116 S N -0.088 115.675 115.700 0.106 0.000 2.601 116 S HA 0.303 4.774 4.470 0.002 0.000 0.271 116 S C 0.770 175.422 174.600 0.086 0.000 1.305 116 S CA 0.217 58.472 58.200 0.091 0.000 1.022 116 S CB 1.232 64.484 63.200 0.086 0.000 0.940 116 S HN 0.874 nan 8.310 nan 0.000 0.525 117 K N 0.832 121.273 120.400 0.068 0.000 2.283 117 K HA -0.137 4.184 4.320 0.002 0.000 0.202 117 K C 2.195 178.827 176.600 0.053 0.000 1.048 117 K CA 1.191 57.512 56.287 0.057 0.000 0.948 117 K CB -0.182 32.340 32.500 0.037 0.000 0.742 117 K HN 0.816 nan 8.250 nan 0.000 0.458 118 Q N 0.308 120.135 119.800 0.046 0.000 2.079 118 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 118 Q C 0.934 176.946 176.000 0.019 0.000 0.974 118 Q CA 1.787 57.603 55.803 0.021 0.000 0.840 118 Q CB 0.128 28.871 28.738 0.008 0.000 0.898 118 Q HN 0.337 nan 8.270 nan 0.000 0.430 119 D N 0.323 120.777 120.400 0.091 0.000 2.149 119 D HA -0.087 4.554 4.640 0.002 0.000 0.201 119 D C 1.978 178.400 176.300 0.203 0.000 0.972 119 D CA 0.697 54.820 54.000 0.204 0.000 0.835 119 D CB -0.068 40.916 40.800 0.307 0.000 0.966 119 D HN 0.269 nan 8.370 nan 0.000 0.476 120 L N 0.187 121.489 121.223 0.132 0.000 2.017 120 L HA -0.134 4.207 4.340 0.002 0.000 0.208 120 L C 2.502 179.417 176.870 0.074 0.000 1.073 120 L CA 0.794 55.694 54.840 0.101 0.000 0.745 120 L CB -0.387 41.715 42.059 0.071 0.000 0.894 120 L HN 0.045 nan 8.230 nan 0.000 0.432 121 L N -0.666 120.598 121.223 0.068 0.000 2.083 121 L HA -0.208 4.133 4.340 0.002 0.000 0.209 121 L C 2.799 179.710 176.870 0.067 0.000 1.083 121 L CA 1.146 56.038 54.840 0.087 0.000 0.752 121 L CB -0.520 41.599 42.059 0.099 0.000 0.899 121 L HN 0.254 nan 8.230 nan 0.000 0.433 122 R N -0.258 120.227 120.500 -0.024 0.000 2.096 122 R HA -0.139 4.202 4.340 0.002 0.000 0.235 122 R C 2.230 178.527 176.300 -0.005 0.000 1.127 122 R CA 1.814 57.808 56.100 -0.177 0.000 0.968 122 R CB -0.153 29.754 30.300 -0.654 0.000 0.861 122 R HN 0.253 nan 8.270 nan 0.000 0.440 123 T N 1.208 115.870 114.554 0.179 0.000 2.746 123 T HA -0.071 4.280 4.350 0.002 0.000 0.267 123 T C 0.708 175.471 174.700 0.105 0.000 1.039 123 T CA 0.950 63.219 62.100 0.282 0.000 1.142 123 T CB 0.009 69.022 68.868 0.242 0.000 0.866 123 T HN 0.119 nan 8.240 nan 0.000 0.444 127 E N 0.535 120.718 120.200 -0.027 0.000 2.077 127 E HA -0.163 4.188 4.350 0.002 0.000 0.193 127 E C 1.532 177.986 176.600 -0.244 0.000 0.989 127 E CA 1.661 57.961 56.400 -0.166 0.000 0.800 127 E CB -0.033 29.422 29.700 -0.409 0.000 0.746 127 E HN 0.383 nan 8.360 nan 0.000 0.452 128 C N 1.366 120.512 119.300 -0.256 0.000 2.429 128 C HA -0.079 4.382 4.460 0.002 0.000 0.277 128 C C 2.484 177.343 174.990 -0.219 0.000 1.262 128 C CA 0.403 59.184 59.018 -0.393 0.000 1.733 128 C CB -0.625 26.630 27.740 -0.808 0.000 2.010 128 C HN 0.409 nan 8.230 nan 0.000 0.483 129 E N 0.775 120.961 120.200 -0.024 0.000 2.110 129 E HA -0.098 4.253 4.350 0.002 0.000 0.193 129 E C 2.133 178.781 176.600 0.079 0.000 0.988 129 E CA 0.961 57.435 56.400 0.124 0.000 0.804 129 E CB -0.440 29.366 29.700 0.177 0.000 0.745 129 E HN 0.650 nan 8.360 nan 0.000 0.458 130 L N 0.268 121.523 121.223 0.054 0.000 2.093 130 L HA -0.144 4.197 4.340 0.002 0.000 0.208 130 L C 2.560 179.473 176.870 0.071 0.000 1.085 130 L CA 0.644 55.529 54.840 0.076 0.000 0.755 130 L CB -0.354 41.763 42.059 0.097 0.000 0.904 130 L HN 0.114 nan 8.230 nan 0.000 0.435 131 L N -0.903 120.335 121.223 0.025 0.000 2.056 131 L HA -0.237 4.104 4.340 0.002 0.000 0.207 131 L C 2.463 179.367 176.870 0.058 0.000 1.078 131 L CA 0.928 55.795 54.840 0.044 0.000 0.749 131 L CB -0.325 41.712 42.059 -0.035 0.000 0.901 131 L HN 0.212 nan 8.230 nan 0.000 0.433 132 L N -0.508 120.745 121.223 0.051 0.000 2.093 132 L HA -0.222 4.119 4.340 0.002 0.000 0.208 132 L C 2.585 179.470 176.870 0.026 0.000 1.085 132 L CA 1.564 56.450 54.840 0.077 0.000 0.755 132 L CB -0.686 41.469 42.059 0.159 0.000 0.904 132 L HN 0.309 nan 8.230 nan 0.000 0.435 133 Q N -0.692 119.107 119.800 -0.001 0.000 2.167 133 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 133 Q C 2.033 177.890 176.000 -0.237 0.000 0.970 133 Q CA 1.276 56.996 55.803 -0.138 0.000 0.855 133 Q CB 0.105 28.794 28.738 -0.082 0.000 0.911 133 Q HN 0.365 nan 8.270 nan 0.000 0.438 134 E N -0.328 119.870 120.200 -0.004 0.000 2.150 134 E HA -0.115 4.236 4.350 0.002 0.000 0.193 134 E C 1.673 178.340 176.600 0.111 0.000 0.985 134 E CA 1.208 57.688 56.400 0.134 0.000 0.814 134 E CB -0.391 29.445 29.700 0.227 0.000 0.752 134 E HN 0.451 nan 8.360 nan 0.000 0.466 135 C N -0.131 119.206 119.300 0.062 0.000 2.440 135 C HA 0.058 4.519 4.460 0.002 0.000 0.278 135 C C 2.703 177.694 174.990 0.002 0.000 1.295 135 C CA 0.825 59.874 59.018 0.051 0.000 1.738 135 C CB -1.113 26.654 27.740 0.045 0.000 1.987 135 C HN 0.592 nan 8.230 nan 0.000 0.492 136 A N -0.034 122.748 122.820 -0.062 0.000 1.933 136 A HA -0.195 4.126 4.320 0.002 0.000 0.218 136 A C 1.903 179.474 177.584 -0.021 0.000 1.175 136 A CA 1.658 53.645 52.037 -0.084 0.000 0.628 136 A CB -0.743 18.163 19.000 -0.157 0.000 0.814 136 A HN 0.705 nan 8.150 nan 0.000 0.444 137 H N -0.390 118.701 119.070 0.036 0.000 2.357 137 H HA -0.053 4.504 4.556 0.002 0.000 0.301 137 H C 2.208 177.527 175.328 -0.015 0.000 1.082 137 H CA 1.530 57.590 56.048 0.021 0.000 1.342 137 H CB -0.314 29.476 29.762 0.046 0.000 1.389 137 H HN 0.459 nan 8.280 nan 0.000 0.511 138 Q N 0.129 119.986 119.800 0.093 0.000 2.124 138 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 138 Q C 2.219 178.208 176.000 -0.019 0.000 0.977 138 Q CA 1.242 57.031 55.803 -0.024 0.000 0.850 138 Q CB -0.580 28.133 28.738 -0.043 0.000 0.901 138 Q HN 0.435 nan 8.270 nan 0.000 0.429 139 T N 0.887 115.440 114.554 -0.003 0.000 2.684 139 T HA -0.156 4.195 4.350 0.002 0.000 0.267 139 T C 1.996 176.691 174.700 -0.008 0.000 1.036 139 T CA 2.202 64.288 62.100 -0.023 0.000 1.148 139 T CB -0.398 68.445 68.868 -0.042 0.000 0.863 139 T HN 0.629 nan 8.240 nan 0.000 0.436 140 T N 0.293 114.859 114.554 0.020 0.000 2.857 140 T HA 0.012 4.363 4.350 0.002 0.000 0.266 140 T C 1.894 176.598 174.700 0.007 0.000 1.048 140 T CA 1.133 63.247 62.100 0.023 0.000 1.139 140 T CB -0.173 68.727 68.868 0.053 0.000 0.874 140 T HN 0.359 nan 8.240 nan 0.000 0.455 141 K N 0.733 121.131 120.400 -0.003 0.000 2.155 141 K HA 0.142 4.463 4.320 0.002 0.000 0.203 141 K C 2.032 178.612 176.600 -0.033 0.000 1.052 141 K CA 0.781 57.052 56.287 -0.026 0.000 0.948 141 K CB -0.160 32.307 32.500 -0.055 0.000 0.728 141 K HN 0.410 nan 8.250 nan 0.000 0.448 142 L N -0.756 120.446 121.223 -0.035 0.000 2.554 142 L HA 0.215 4.556 4.340 0.002 0.000 0.225 142 L C 1.105 177.967 176.870 -0.014 0.000 1.104 142 L CA 0.418 55.240 54.840 -0.030 0.000 0.866 142 L CB 0.360 42.397 42.059 -0.037 0.000 1.047 142 L HN 0.478 nan 8.230 nan 0.000 0.468 143 G N 1.732 110.525 108.800 -0.010 0.000 2.143 143 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 143 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 143 G C 0.213 175.112 174.900 -0.001 0.000 0.991 143 G CA 0.459 45.558 45.100 -0.002 0.000 0.689 143 G HN 0.538 nan 8.290 nan 0.000 0.522 144 R N -1.797 118.695 120.500 -0.014 0.000 2.680 144 R HA 0.693 5.034 4.340 0.002 0.000 0.269 144 R C -0.630 175.632 176.300 -0.063 0.000 1.026 144 R CA -1.246 54.842 56.100 -0.020 0.000 0.889 144 R CB 0.945 31.244 30.300 -0.001 0.000 1.241 144 R HN 0.051 nan 8.270 nan 0.000 0.463 145 K N 1.458 121.781 120.400 -0.128 0.000 2.436 145 K HA 0.180 4.501 4.320 0.002 0.000 0.282 145 K C -1.072 175.431 176.600 -0.162 0.000 1.044 145 K CA 0.023 56.155 56.287 -0.259 0.000 1.028 145 K CB 0.775 32.857 32.500 -0.697 0.000 0.919 145 K HN 0.480 nan 8.250 nan 0.000 0.474 146 V N 5.695 125.539 119.914 -0.116 0.000 2.487 146 V HA 0.311 4.432 4.120 0.002 0.000 0.298 146 V C 0.045 176.115 176.094 -0.041 0.000 1.028 146 V CA -0.409 61.863 62.300 -0.047 0.000 0.860 146 V CB 1.416 33.233 31.823 -0.009 0.000 0.991 146 V HN 0.972 nan 8.190 nan 0.000 0.427 147 E N 1.920 122.111 120.200 -0.016 0.000 2.794 147 E HA 0.198 4.549 4.350 0.002 0.000 0.203 147 E C 0.033 176.645 176.600 0.021 0.000 0.953 147 E CA -0.275 56.127 56.400 0.004 0.000 1.284 147 E CB 0.999 30.697 29.700 -0.004 0.000 1.077 147 E HN 0.657 nan 8.360 nan 0.000 0.508 148 T N -0.379 114.194 114.554 0.031 0.000 2.916 148 T HA 0.758 5.109 4.350 0.002 0.000 0.292 148 T C -0.030 174.705 174.700 0.057 0.000 1.064 148 T CA -0.956 61.164 62.100 0.034 0.000 1.011 148 T CB 1.882 70.762 68.868 0.020 0.000 1.152 148 T HN 0.330 nan 8.240 nan 0.000 0.510 149 I N -1.585 119.018 120.570 0.056 0.000 2.689 149 I HA 0.725 4.896 4.170 0.002 0.000 0.299 149 I C -0.895 175.244 176.117 0.037 0.000 1.059 149 I CA -0.939 60.403 61.300 0.070 0.000 1.055 149 I CB 2.499 40.548 38.000 0.081 0.000 1.243 149 I HN 0.513 nan 8.210 nan 0.000 0.425 150 T N 6.089 120.671 114.554 0.046 0.000 2.795 150 T HA 0.632 4.983 4.350 0.002 0.000 0.282 150 T C -0.194 174.507 174.700 0.001 0.000 0.980 150 T CA -0.255 61.842 62.100 -0.006 0.000 1.012 150 T CB 1.082 69.974 68.868 0.041 0.000 0.936 150 T HN 0.377 nan 8.240 nan 0.000 0.457 151 I N 3.530 124.071 120.570 -0.047 0.000 2.474 151 I HA 0.477 4.648 4.170 0.002 0.000 0.294 151 I C -0.470 175.615 176.117 -0.052 0.000 1.005 151 I CA -0.886 60.412 61.300 -0.004 0.000 1.113 151 I CB 1.926 39.975 38.000 0.081 0.000 1.289 151 I HN 0.441 nan 8.210 nan 0.000 0.436 152 I N 6.080 126.517 120.570 -0.222 0.000 2.354 152 I HA 0.199 4.370 4.170 0.002 0.000 0.286 152 I C -1.121 174.889 176.117 -0.178 0.000 1.007 152 I CA -0.583 60.561 61.300 -0.260 0.000 1.167 152 I CB 1.058 38.614 38.000 -0.739 0.000 1.320 152 I HN 0.479 nan 8.210 nan 0.000 0.458 153 Y N 5.801 126.020 120.300 -0.135 0.000 2.595 153 Y HA 0.214 4.765 4.550 0.002 0.000 0.336 153 Y C 0.106 175.938 175.900 -0.114 0.000 0.996 153 Y CA -0.593 57.457 58.100 -0.083 0.000 1.260 153 Y CB 0.490 38.942 38.460 -0.013 0.000 1.108 153 Y HN 0.449 nan 8.280 nan 0.000 0.509 154 D N 4.180 124.480 120.400 -0.167 0.000 2.352 154 D HA 0.088 4.729 4.640 0.002 0.000 0.245 154 D C -0.095 176.143 176.300 -0.102 0.000 1.224 154 D CA 0.105 54.041 54.000 -0.107 0.000 0.879 154 D CB 0.676 41.486 40.800 0.016 0.000 1.057 154 D HN 0.650 nan 8.370 nan 0.000 0.491 155 C N 3.649 122.919 119.300 -0.049 0.000 2.754 155 C HA 0.127 4.588 4.460 0.002 0.000 0.276 155 C C 1.019 175.993 174.990 -0.027 0.000 1.264 155 C CA -0.504 58.515 59.018 0.001 0.000 1.700 155 C CB -1.523 26.268 27.740 0.086 0.000 1.885 155 C HN 0.606 nan 8.230 nan 0.000 0.607 156 E N 0.639 120.807 120.200 -0.053 0.000 2.417 156 E HA 0.320 4.671 4.350 0.002 0.000 0.261 156 E C 1.267 177.873 176.600 0.010 0.000 1.000 156 E CA 1.015 57.400 56.400 -0.024 0.000 0.919 156 E CB 0.076 29.760 29.700 -0.028 0.000 0.955 156 E HN 0.535 nan 8.360 nan 0.000 0.455 157 G N 3.501 112.325 108.800 0.039 0.000 2.176 157 G HA2 -0.291 3.670 3.960 0.002 0.000 0.253 157 G HA3 -0.291 3.670 3.960 0.002 0.000 0.253 157 G C 0.027 175.006 174.900 0.133 0.000 0.979 157 G CA 0.104 45.252 45.100 0.080 0.000 0.641 157 G HN 0.598 nan 8.290 nan 0.000 0.530 158 L N 1.648 122.912 121.223 0.068 0.000 2.513 158 L HA 0.622 4.963 4.340 0.002 0.000 0.272 158 L C 0.790 177.801 176.870 0.236 0.000 1.187 158 L CA 1.231 56.112 54.840 0.069 0.000 0.895 158 L CB 0.583 42.674 42.059 0.052 0.000 1.147 158 L HN 0.718 nan 8.230 nan 0.000 0.483 159 G N 3.985 113.068 108.800 0.470 0.000 2.827 159 G HA2 0.326 4.288 3.960 0.002 0.000 0.296 159 G HA3 0.326 4.288 3.960 0.002 0.000 0.296 159 G C 0.324 175.321 174.900 0.160 0.000 1.362 159 G CA -0.586 44.651 45.100 0.228 0.000 0.809 159 G HN 0.644 nan 8.290 nan 0.000 0.522 160 L N 0.203 121.462 121.223 0.060 0.000 2.127 160 L HA -0.131 4.210 4.340 0.002 0.000 0.211 160 L C 3.038 179.890 176.870 -0.031 0.000 1.089 160 L CA 2.004 56.855 54.840 0.018 0.000 0.757 160 L CB -0.287 41.768 42.059 -0.007 0.000 0.899 160 L HN 0.768 nan 8.230 nan 0.000 0.434 161 K N -0.795 119.533 120.400 -0.121 0.000 2.209 161 K HA -0.203 4.118 4.320 0.002 0.000 0.204 161 K C 1.682 178.163 176.600 -0.199 0.000 1.048 161 K CA 1.395 57.551 56.287 -0.218 0.000 0.940 161 K CB -0.404 31.895 32.500 -0.335 0.000 0.729 161 K HN 0.430 nan 8.250 nan 0.000 0.451 162 H N 0.770 119.853 119.070 0.021 0.000 2.547 162 H HA 0.090 4.647 4.556 0.002 0.000 0.272 162 H C 1.738 177.107 175.328 0.068 0.000 0.989 162 H CA 0.737 56.808 56.048 0.038 0.000 1.214 162 H CB 0.171 29.947 29.762 0.024 0.000 1.389 162 H HN 0.233 nan 8.280 nan 0.000 0.577 163 L N -0.465 120.845 121.223 0.145 0.000 2.591 163 L HA 0.020 4.361 4.340 0.002 0.000 0.228 163 L C 0.636 177.571 176.870 0.108 0.000 1.133 163 L CA -0.456 54.448 54.840 0.106 0.000 0.880 163 L CB -0.252 41.841 42.059 0.057 0.000 1.033 163 L HN 0.173 nan 8.230 nan 0.000 0.450 164 W N 3.025 124.277 121.300 -0.081 0.000 2.476 164 W HA -0.123 4.538 4.660 0.002 0.000 0.338 164 W C 1.614 178.096 176.519 -0.062 0.000 1.328 164 W CA 0.067 57.348 57.345 -0.106 0.000 1.300 164 W CB 0.419 29.798 29.460 -0.136 0.000 1.252 164 W HN -0.004 nan 8.180 nan 0.000 0.568 165 K N 5.613 125.810 120.400 -0.338 0.000 2.015 165 K HA -0.230 4.091 4.320 0.002 0.000 0.216 165 K C -0.627 175.653 176.600 -0.534 0.000 1.052 165 K CA 2.542 58.608 56.287 -0.367 0.000 0.937 165 K CB -1.018 31.312 32.500 -0.283 0.000 0.719 165 K HN 0.307 nan 8.250 nan 0.000 0.446 166 P HA -0.161 nan 4.420 nan 0.000 0.218 166 P C 0.645 177.598 177.300 -0.579 0.000 1.148 166 P CA 1.797 64.377 63.100 -0.865 0.000 0.822 166 P CB 0.016 30.915 31.700 -1.336 0.000 0.784 167 A N -0.885 121.615 122.820 -0.533 0.000 1.897 167 A HA -0.098 4.223 4.320 0.002 0.000 0.215 167 A C 2.259 179.837 177.584 -0.009 0.000 1.181 167 A CA 1.405 53.388 52.037 -0.091 0.000 0.620 167 A CB -1.515 17.594 19.000 0.182 0.000 0.821 167 A HN 0.008 nan 8.150 nan 0.000 0.443 168 V N 0.538 120.444 119.914 -0.015 0.000 2.407 168 V HA -0.259 3.862 4.120 0.002 0.000 0.248 168 V C 2.353 178.482 176.094 0.057 0.000 1.055 168 V CA 2.218 64.571 62.300 0.089 0.000 1.049 168 V CB -0.899 30.975 31.823 0.084 0.000 0.662 168 V HN 0.625 nan 8.190 nan 0.000 0.455 169 E N 0.533 120.707 120.200 -0.043 0.000 2.106 169 E HA -0.149 4.202 4.350 0.002 0.000 0.192 169 E C 2.351 178.878 176.600 -0.123 0.000 0.984 169 E CA 1.222 57.572 56.400 -0.085 0.000 0.806 169 E CB -0.315 29.325 29.700 -0.100 0.000 0.750 169 E HN 0.601 nan 8.360 nan 0.000 0.458 170 A N 1.013 123.792 122.820 -0.067 0.000 1.902 170 A HA -0.206 4.115 4.320 0.002 0.000 0.217 170 A C 2.035 179.656 177.584 0.062 0.000 1.181 170 A CA 1.195 53.223 52.037 -0.015 0.000 0.623 170 A CB -0.674 18.330 19.000 0.007 0.000 0.818 170 A HN 0.323 nan 8.150 nan 0.000 0.443 171 Y N 1.013 121.277 120.300 -0.060 0.000 2.242 171 Y HA -0.042 4.509 4.550 0.002 0.000 0.291 171 Y C 2.471 178.292 175.900 -0.131 0.000 1.137 171 Y CA 0.945 59.051 58.100 0.010 0.000 1.181 171 Y CB -0.923 37.568 38.460 0.052 0.000 0.989 171 Y HN 0.230 nan 8.280 nan 0.000 0.527 172 G N -0.353 108.180 108.800 -0.445 0.000 2.442 172 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 172 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 172 G C 1.571 175.917 174.900 -0.924 0.000 1.141 172 G CA 0.930 45.213 45.100 -1.362 0.000 0.763 172 G HN 0.491 nan 8.290 nan 0.000 0.554 173 E N -0.485 119.440 120.200 -0.458 0.000 2.110 173 E HA -0.100 4.251 4.350 0.002 0.000 0.193 173 E C 2.058 178.583 176.600 -0.126 0.000 0.988 173 E CA 0.805 57.066 56.400 -0.231 0.000 0.804 173 E CB -0.208 29.436 29.700 -0.094 0.000 0.745 173 E HN 0.502 nan 8.360 nan 0.000 0.458 174 F N 1.653 121.493 119.950 -0.184 0.000 2.113 174 F HA -0.144 4.384 4.527 0.002 0.000 0.297 174 F C 1.841 177.555 175.800 -0.143 0.000 1.103 174 F CA 1.232 59.168 58.000 -0.106 0.000 1.248 174 F CB -0.420 38.548 39.000 -0.053 0.000 0.999 174 F HN -0.109 nan 8.300 nan 0.000 0.475 175 L N -0.031 120.729 121.223 -0.771 0.000 2.012 175 L HA -0.232 4.109 4.340 0.002 0.000 0.210 175 L C 1.840 178.466 176.870 -0.407 0.000 1.073 175 L CA 0.714 55.094 54.840 -0.766 0.000 0.748 175 L CB -1.157 40.559 42.059 -0.571 0.000 0.891 175 L HN 0.206 nan 8.230 nan 0.000 0.431 179 E N 1.442 121.507 120.200 -0.225 0.000 2.110 179 E HA -0.156 4.195 4.350 0.002 0.000 0.193 179 E C 1.425 177.829 176.600 -0.326 0.000 0.988 179 E CA 1.853 58.088 56.400 -0.276 0.000 0.804 179 E CB -0.202 29.420 29.700 -0.129 0.000 0.745 179 E HN 0.672 nan 8.360 nan 0.000 0.458 180 E N 0.150 120.186 120.200 -0.274 0.000 2.299 180 E HA 0.001 4.352 4.350 0.002 0.000 0.193 180 E C 1.413 177.850 176.600 -0.272 0.000 0.998 180 E CA 0.311 56.575 56.400 -0.226 0.000 0.851 180 E CB 0.163 29.753 29.700 -0.183 0.000 0.795 180 E HN 0.167 nan 8.360 nan 0.000 0.492 181 N N -0.530 117.889 118.700 -0.467 0.000 2.273 181 N HA 0.028 4.769 4.740 0.002 0.000 0.192 181 N C -0.326 174.485 175.510 -1.166 0.000 1.132 181 N CA 0.360 52.986 53.050 -0.707 0.000 0.887 181 N CB 0.749 38.766 38.487 -0.783 0.000 1.048 181 N HN 0.127 nan 8.380 nan 0.000 0.490 182 Y N 1.571 121.429 120.300 -0.736 0.000 2.473 182 Y HA 0.340 4.891 4.550 0.002 0.000 0.345 182 Y C -2.306 173.018 175.900 -0.960 0.000 0.932 182 Y CA -1.884 55.721 58.100 -0.825 0.000 1.124 182 Y CB 0.858 38.806 38.460 -0.853 0.000 1.162 182 Y HN -0.064 nan 8.280 nan 0.000 0.629 183 P HA 0.007 nan 4.420 nan 0.000 0.271 183 P C 0.080 177.027 177.300 -0.589 0.000 1.218 183 P CA 0.371 63.029 63.100 -0.737 0.000 0.780 183 P CB 1.084 32.267 31.700 -0.860 0.000 0.901 184 E N -0.030 119.936 120.200 -0.389 0.000 2.586 184 E HA -0.160 4.191 4.350 0.002 0.000 0.259 184 E C 0.386 176.869 176.600 -0.194 0.000 1.107 184 E CA 1.006 57.248 56.400 -0.262 0.000 0.754 184 E CB -2.453 27.072 29.700 -0.291 0.000 1.335 184 E HN 0.547 nan 8.360 nan 0.000 0.411 185 T N -0.699 113.754 114.554 -0.167 0.000 3.023 185 T HA 0.109 4.460 4.350 0.002 0.000 0.249 185 T C 0.704 175.430 174.700 0.042 0.000 1.050 185 T CA -0.116 61.950 62.100 -0.056 0.000 1.088 185 T CB 0.279 69.120 68.868 -0.046 0.000 0.946 185 T HN 0.095 nan 8.240 nan 0.000 0.480 186 L N 2.614 123.888 121.223 0.086 0.000 2.367 186 L HA 0.367 4.708 4.340 0.002 0.000 0.275 186 L C 1.091 177.958 176.870 -0.005 0.000 1.129 186 L CA 0.217 55.104 54.840 0.080 0.000 0.839 186 L CB 0.834 42.961 42.059 0.113 0.000 1.133 186 L HN -0.131 nan 8.230 nan 0.000 0.453 187 K N 4.721 125.103 120.400 -0.029 0.000 2.121 187 K HA 0.201 4.522 4.320 0.002 0.000 0.203 187 K C -0.252 176.272 176.600 -0.127 0.000 1.041 187 K CA 0.425 56.678 56.287 -0.056 0.000 0.969 187 K CB 0.370 32.851 32.500 -0.032 0.000 0.799 187 K HN 0.801 nan 8.250 nan 0.000 0.456 188 R N -0.169 120.210 120.500 -0.201 0.000 2.634 188 R HA 0.353 4.694 4.340 0.002 0.000 0.263 188 R C -1.941 174.091 176.300 -0.446 0.000 1.060 188 R CA -0.869 55.003 56.100 -0.380 0.000 0.898 188 R CB 0.630 30.582 30.300 -0.579 0.000 1.253 188 R HN 0.086 nan 8.270 nan 0.000 0.461 189 L N 2.433 123.367 121.223 -0.481 0.000 2.404 189 L HA 0.569 4.910 4.340 0.002 0.000 0.272 189 L C -1.652 174.994 176.870 -0.373 0.000 0.980 189 L CA -0.820 53.817 54.840 -0.338 0.000 0.836 189 L CB 1.372 43.329 42.059 -0.169 0.000 1.238 189 L HN 0.596 nan 8.230 nan 0.000 0.408 190 F N 4.821 124.726 119.950 -0.075 0.000 2.391 190 F HA 0.402 4.929 4.527 0.001 0.000 0.359 190 F C 0.197 175.952 175.800 -0.075 0.000 1.122 190 F CA -0.618 57.334 58.000 -0.080 0.000 1.120 190 F CB 1.544 40.506 39.000 -0.063 0.000 1.142 190 F HN 0.035 nan 8.300 nan 0.000 0.483 191 V N 5.267 125.209 119.914 0.047 0.000 2.406 191 V HA 0.468 4.589 4.120 0.002 0.000 0.272 191 V C -0.157 175.843 176.094 -0.157 0.000 1.043 191 V CA -0.659 61.595 62.300 -0.077 0.000 0.915 191 V CB 1.150 32.786 31.823 -0.311 0.000 0.988 191 V HN 0.578 nan 8.190 nan 0.000 0.466 192 V N 2.257 122.042 119.914 -0.216 0.000 2.769 192 V HA 0.686 4.807 4.120 0.002 0.000 0.312 192 V C 0.155 175.945 176.094 -0.507 0.000 1.061 192 V CA -1.152 60.868 62.300 -0.467 0.000 0.931 192 V CB 1.459 32.810 31.823 -0.787 0.000 1.010 192 V HN 0.838 nan 8.190 nan 0.000 0.433 193 K N 1.086 121.149 120.400 -0.561 0.000 3.069 193 K HA -0.161 4.160 4.320 0.002 0.000 0.267 193 K C 0.525 177.010 176.600 -0.191 0.000 1.082 193 K CA 0.802 56.891 56.287 -0.331 0.000 0.782 193 K CB -1.647 30.655 32.500 -0.331 0.000 1.230 193 K HN 1.508 nan 8.250 nan 0.000 0.488 194 A N 1.651 124.332 122.820 -0.231 0.000 2.488 194 A HA 0.288 4.609 4.320 0.002 0.000 0.249 194 A C -0.991 176.562 177.584 -0.052 0.000 1.083 194 A CA -0.687 51.228 52.037 -0.202 0.000 0.768 194 A CB 0.038 18.702 19.000 -0.561 0.000 1.017 194 A HN 0.168 nan 8.150 nan 0.000 0.496 195 P HA 0.239 nan 4.420 nan 0.000 0.297 195 P C 0.453 177.825 177.300 0.119 0.000 1.307 195 P CA -0.603 62.542 63.100 0.075 0.000 0.773 195 P CB 0.694 32.446 31.700 0.085 0.000 1.265 196 K N 0.005 120.466 120.400 0.101 0.000 2.209 196 K HA -0.119 4.202 4.320 0.002 0.000 0.204 196 K C 1.605 178.283 176.600 0.129 0.000 1.048 196 K CA 1.219 57.570 56.287 0.107 0.000 0.940 196 K CB -1.040 31.509 32.500 0.082 0.000 0.729 196 K HN 0.190 nan 8.250 nan 0.000 0.451 197 L N 1.034 122.338 121.223 0.135 0.000 2.552 197 L HA 0.057 4.398 4.340 0.002 0.000 0.227 197 L C 1.931 178.890 176.870 0.149 0.000 1.146 197 L CA 0.591 55.506 54.840 0.125 0.000 0.858 197 L CB -0.594 41.534 42.059 0.115 0.000 0.969 197 L HN 0.084 nan 8.230 nan 0.000 0.451 198 F N 1.724 121.709 119.950 0.058 0.000 2.063 198 F HA -0.202 4.326 4.527 0.001 0.000 0.298 198 F C -0.528 175.329 175.800 0.094 0.000 1.109 198 F CA 2.050 60.090 58.000 0.066 0.000 1.212 198 F CB -1.689 37.329 39.000 0.031 0.000 0.973 198 F HN 0.183 nan 8.300 nan 0.000 0.480 199 P HA -0.190 nan 4.420 nan 0.000 0.216 199 P C 2.101 179.348 177.300 -0.089 0.000 1.153 199 P CA 2.055 65.107 63.100 -0.079 0.000 0.858 199 P CB -0.086 31.638 31.700 0.039 0.000 0.789 200 V N -0.317 119.573 119.914 -0.041 0.000 2.379 200 V HA -0.199 3.922 4.120 0.002 0.000 0.245 200 V C 2.409 178.469 176.094 -0.056 0.000 1.044 200 V CA 2.119 64.401 62.300 -0.029 0.000 1.036 200 V CB -1.613 30.216 31.823 0.011 0.000 0.664 200 V HN 0.094 nan 8.190 nan 0.000 0.453 201 A N -0.860 121.921 122.820 -0.065 0.000 1.898 201 A HA -0.253 4.068 4.320 0.002 0.000 0.216 201 A C 2.166 179.684 177.584 -0.111 0.000 1.181 201 A CA 1.954 53.965 52.037 -0.044 0.000 0.620 201 A CB -0.758 18.252 19.000 0.017 0.000 0.819 201 A HN 0.616 nan 8.150 nan 0.000 0.442 202 Y N 1.172 121.209 120.300 -0.438 0.000 2.181 202 Y HA -0.206 4.345 4.550 0.002 0.000 0.288 202 Y C 2.136 177.890 175.900 -0.243 0.000 1.146 202 Y CA 1.931 59.756 58.100 -0.458 0.000 1.164 202 Y CB -0.435 37.519 38.460 -0.843 0.000 0.982 202 Y HN 0.380 nan 8.280 nan 0.000 0.515 203 N N 0.276 118.808 118.700 -0.280 0.000 2.289 203 N HA -0.158 4.583 4.740 0.002 0.000 0.184 203 N C 1.680 177.030 175.510 -0.266 0.000 1.016 203 N CA 1.306 54.189 53.050 -0.279 0.000 0.872 203 N CB -0.387 38.022 38.487 -0.130 0.000 0.973 203 N HN 0.488 nan 8.380 nan 0.000 0.433 204 L N -0.239 120.875 121.223 -0.182 0.000 2.156 204 L HA -0.082 4.259 4.340 0.002 0.000 0.208 204 L C 1.501 178.312 176.870 -0.098 0.000 1.095 204 L CA 0.755 55.534 54.840 -0.102 0.000 0.770 204 L CB -0.255 41.803 42.059 -0.002 0.000 0.914 204 L HN 0.265 nan 8.230 nan 0.000 0.439 205 I N -4.351 116.144 120.570 -0.124 0.000 3.941 205 I HA 0.034 4.205 4.170 0.002 0.000 0.321 205 I C 2.062 178.029 176.117 -0.251 0.000 1.284 205 I CA 0.468 61.773 61.300 0.010 0.000 1.226 205 I CB -0.500 37.576 38.000 0.127 0.000 1.045 205 I HN -0.027 nan 8.210 nan 0.000 0.420 206 K N 1.926 122.001 120.400 -0.541 0.000 2.089 206 K HA -0.139 4.182 4.320 0.002 0.000 0.210 206 K C -0.569 175.795 176.600 -0.393 0.000 1.048 206 K CA 2.167 58.093 56.287 -0.600 0.000 0.926 206 K CB -1.106 30.982 32.500 -0.687 0.000 0.714 206 K HN 0.299 nan 8.250 nan 0.000 0.448 207 P HA -0.129 nan 4.420 nan 0.000 0.219 207 P C 0.416 177.432 177.300 -0.474 0.000 1.146 207 P CA 1.141 63.929 63.100 -0.520 0.000 0.808 207 P CB 0.010 31.283 31.700 -0.713 0.000 0.779 208 F N -1.745 118.104 119.950 -0.168 0.000 2.797 208 F HA 0.153 4.681 4.527 0.002 0.000 0.302 208 F C 1.100 176.801 175.800 -0.166 0.000 1.130 208 F CA 0.036 57.937 58.000 -0.165 0.000 1.387 208 F CB -0.675 38.209 39.000 -0.193 0.000 1.107 208 F HN -0.201 nan 8.300 nan 0.000 0.577 209 L N 0.096 121.300 121.223 -0.032 0.000 2.322 209 L HA 0.413 4.754 4.340 0.002 0.000 0.279 209 L C 0.654 177.493 176.870 -0.051 0.000 1.036 209 L CA -0.997 53.818 54.840 -0.042 0.000 0.807 209 L CB 1.434 43.463 42.059 -0.050 0.000 1.226 209 L HN -0.032 nan 8.230 nan 0.000 0.433 210 S N 0.366 116.040 115.700 -0.043 0.000 2.603 210 S HA 0.151 4.622 4.470 0.002 0.000 0.268 210 S C 0.722 175.297 174.600 -0.042 0.000 1.317 210 S CA -0.645 57.522 58.200 -0.054 0.000 1.012 210 S CB 1.185 64.341 63.200 -0.073 0.000 0.926 210 S HN 0.702 nan 8.310 nan 0.000 0.539 211 E N 0.413 120.586 120.200 -0.044 0.000 2.204 211 E HA -0.193 4.158 4.350 0.002 0.000 0.195 211 E C 1.432 178.014 176.600 -0.031 0.000 0.990 211 E CA 1.148 57.528 56.400 -0.032 0.000 0.821 211 E CB -0.107 29.574 29.700 -0.033 0.000 0.750 211 E HN 0.807 nan 8.360 nan 0.000 0.477 212 D N 0.283 120.656 120.400 -0.045 0.000 2.117 212 D HA -0.129 4.512 4.640 0.002 0.000 0.198 212 D C 1.640 177.918 176.300 -0.037 0.000 0.982 212 D CA 1.257 55.228 54.000 -0.048 0.000 0.828 212 D CB 0.242 40.998 40.800 -0.073 0.000 0.967 212 D HN 0.059 nan 8.370 nan 0.000 0.464 213 T N 0.613 115.152 114.554 -0.025 0.000 2.777 213 T HA -0.071 4.280 4.350 0.002 0.000 0.266 213 T C 2.113 176.809 174.700 -0.005 0.000 1.040 213 T CA 0.718 62.814 62.100 -0.007 0.000 1.141 213 T CB -0.066 68.813 68.868 0.018 0.000 0.868 213 T HN 0.197 nan 8.240 nan 0.000 0.444 214 R N 1.232 121.739 120.500 0.012 0.000 2.091 214 R HA -0.064 4.277 4.340 0.002 0.000 0.238 214 R C 2.421 178.725 176.300 0.007 0.000 1.136 214 R CA 1.335 57.464 56.100 0.048 0.000 0.959 214 R CB -0.213 30.126 30.300 0.063 0.000 0.856 214 R HN 0.373 nan 8.270 nan 0.000 0.437 215 K N 0.611 121.003 120.400 -0.013 0.000 2.283 215 K HA -0.102 4.219 4.320 0.002 0.000 0.202 215 K C 1.570 178.140 176.600 -0.050 0.000 1.048 215 K CA 1.027 57.298 56.287 -0.027 0.000 0.948 215 K CB 0.088 32.573 32.500 -0.025 0.000 0.742 215 K HN 0.126 nan 8.250 nan 0.000 0.458 216 K N 0.259 120.621 120.400 -0.063 0.000 2.404 216 K HA 0.152 4.473 4.320 0.002 0.000 0.194 216 K C 0.560 177.070 176.600 -0.150 0.000 1.023 216 K CA 0.057 56.280 56.287 -0.107 0.000 1.094 216 K CB 0.290 32.730 32.500 -0.101 0.000 0.841 216 K HN 0.059 nan 8.250 nan 0.000 0.523 220 L N 3.113 124.316 121.223 -0.034 0.000 2.375 220 L HA 0.877 5.218 4.340 0.002 0.000 0.268 220 L C 1.180 178.071 176.870 0.034 0.000 1.058 220 L CA -0.077 54.789 54.840 0.043 0.000 0.803 220 L CB 1.525 43.655 42.059 0.118 0.000 1.212 220 L HN 0.790 nan 8.230 nan 0.000 0.451 221 G N -0.249 108.602 108.800 0.086 0.000 2.695 221 G HA2 0.415 4.376 3.960 0.002 0.000 0.213 221 G HA3 0.415 4.376 3.960 0.002 0.000 0.213 221 G C 0.858 175.870 174.900 0.187 0.000 1.406 221 G CA 0.191 45.345 45.100 0.091 0.000 1.049 221 G HN 0.730 nan 8.290 nan 0.000 0.573 222 A N 0.143 123.049 122.820 0.144 0.000 2.019 222 A HA -0.081 4.240 4.320 0.002 0.000 0.219 222 A C 1.802 179.454 177.584 0.112 0.000 1.164 222 A CA 1.906 54.042 52.037 0.166 0.000 0.644 222 A CB -0.523 18.527 19.000 0.083 0.000 0.805 222 A HN 0.646 nan 8.150 nan 0.000 0.449 223 N N 0.108 118.844 118.700 0.061 0.000 2.346 223 N HA -0.072 4.669 4.740 0.002 0.000 0.225 223 N C 1.210 176.692 175.510 -0.047 0.000 1.144 223 N CA 0.267 53.289 53.050 -0.046 0.000 0.837 223 N CB -0.830 37.639 38.487 -0.031 0.000 1.069 223 N HN 0.842 nan 8.380 nan 0.000 0.487 224 W N 1.356 122.637 121.300 -0.032 0.000 2.305 224 W HA -0.154 4.507 4.660 0.001 0.000 0.308 224 W C 0.788 177.272 176.519 -0.059 0.000 1.226 224 W CA 0.536 57.851 57.345 -0.050 0.000 1.253 224 W CB -0.834 28.610 29.460 -0.026 0.000 1.146 224 W HN 0.054 nan 8.180 nan 0.000 0.507 225 K N 0.821 120.796 120.400 -0.708 0.000 2.103 225 K HA -0.176 4.145 4.320 0.002 0.000 0.207 225 K C 2.038 178.482 176.600 -0.260 0.000 1.048 225 K CA 2.159 58.078 56.287 -0.613 0.000 0.930 225 K CB -0.312 31.678 32.500 -0.851 0.000 0.716 225 K HN 0.261 nan 8.250 nan 0.000 0.444 226 E N 0.409 120.477 120.200 -0.220 0.000 2.077 226 E HA -0.153 4.198 4.350 0.002 0.000 0.193 226 E C 2.082 178.626 176.600 -0.095 0.000 0.989 226 E CA 1.186 57.507 56.400 -0.132 0.000 0.800 226 E CB -0.022 29.614 29.700 -0.106 0.000 0.746 226 E HN 0.054 nan 8.360 nan 0.000 0.452 227 V N 1.867 121.736 119.914 -0.075 0.000 2.343 227 V HA -0.256 3.865 4.120 0.002 0.000 0.247 227 V C 2.377 178.414 176.094 -0.094 0.000 1.051 227 V CA 1.431 63.694 62.300 -0.063 0.000 1.036 227 V CB -0.514 31.274 31.823 -0.059 0.000 0.654 227 V HN 0.274 nan 8.190 nan 0.000 0.451 228 L N -0.532 120.603 121.223 -0.147 0.000 2.042 228 L HA -0.177 4.164 4.340 0.002 0.000 0.210 228 L C 2.240 179.101 176.870 -0.016 0.000 1.076 228 L CA 1.503 56.261 54.840 -0.137 0.000 0.749 228 L CB -0.552 41.499 42.059 -0.013 0.000 0.893 228 L HN 0.322 nan 8.230 nan 0.000 0.432 229 L N -0.352 120.848 121.223 -0.038 0.000 2.622 229 L HA -0.120 4.221 4.340 0.002 0.000 0.233 229 L C 2.011 178.844 176.870 -0.063 0.000 1.156 229 L CA 0.679 55.501 54.840 -0.030 0.000 0.866 229 L CB -0.347 41.684 42.059 -0.047 0.000 0.980 229 L HN 0.254 nan 8.230 nan 0.000 0.448 230 K N -1.342 118.981 120.400 -0.127 0.000 2.379 230 K HA 0.073 4.394 4.320 0.002 0.000 0.194 230 K C 1.194 177.541 176.600 -0.421 0.000 1.031 230 K CA 0.357 56.476 56.287 -0.279 0.000 1.037 230 K CB 0.358 32.625 32.500 -0.387 0.000 0.824 230 K HN 0.401 nan 8.250 nan 0.000 0.516 231 H N -0.970 118.117 119.070 0.028 0.000 3.255 231 H HA 0.297 4.854 4.556 0.002 0.000 0.256 231 H C 0.158 175.545 175.328 0.098 0.000 1.049 231 H CA 0.183 56.288 56.048 0.094 0.000 1.202 231 H CB 1.344 31.222 29.762 0.193 0.000 1.497 231 H HN -0.035 nan 8.280 nan 0.000 0.503 232 I N 1.245 121.913 120.570 0.163 0.000 2.569 232 I HA 0.153 4.324 4.170 0.002 0.000 0.290 232 I C -0.043 176.130 176.117 0.093 0.000 1.088 232 I CA -0.634 60.750 61.300 0.141 0.000 1.047 232 I CB 2.537 40.629 38.000 0.153 0.000 1.237 232 I HN -0.140 nan 8.210 nan 0.000 0.421 233 S N 6.180 121.934 115.700 0.091 0.000 2.568 233 S HA 0.070 4.541 4.470 0.002 0.000 0.282 233 S C -1.605 173.034 174.600 0.065 0.000 1.338 233 S CA -0.673 57.567 58.200 0.067 0.000 1.045 233 S CB 0.748 63.990 63.200 0.071 0.000 0.873 233 S HN 0.470 nan 8.310 nan 0.000 0.516 234 P HA -0.177 nan 4.420 nan 0.000 0.216 234 P C 1.146 178.475 177.300 0.048 0.000 1.153 234 P CA 1.132 64.255 63.100 0.038 0.000 0.858 234 P CB -0.022 31.688 31.700 0.017 0.000 0.789 235 D N -1.344 119.085 120.400 0.048 0.000 2.350 235 D HA -0.157 4.484 4.640 0.002 0.000 0.216 235 D C 1.338 177.675 176.300 0.062 0.000 0.968 235 D CA 0.890 54.919 54.000 0.048 0.000 0.894 235 D CB -0.543 40.285 40.800 0.046 0.000 0.909 235 D HN 0.210 nan 8.370 nan 0.000 0.520 236 Q N 0.237 120.085 119.800 0.080 0.000 2.356 236 Q HA 0.181 4.522 4.340 0.002 0.000 0.205 236 Q C 0.115 176.174 176.000 0.098 0.000 0.901 236 Q CA 0.059 55.916 55.803 0.090 0.000 0.938 236 Q CB 1.678 30.488 28.738 0.121 0.000 1.081 236 Q HN 0.204 nan 8.270 nan 0.000 0.517 237 V N 2.465 122.444 119.914 0.109 0.000 2.459 237 V HA 0.331 4.452 4.120 0.002 0.000 0.295 237 V C -2.322 173.845 176.094 0.122 0.000 1.029 237 V CA -2.187 60.209 62.300 0.160 0.000 0.874 237 V CB 1.722 33.661 31.823 0.193 0.000 0.985 237 V HN -0.038 nan 8.190 nan 0.000 0.438 238 P HA 0.081 nan 4.420 nan 0.000 0.267 238 P C 1.064 178.431 177.300 0.112 0.000 1.200 238 P CA 0.071 63.226 63.100 0.092 0.000 0.772 238 P CB 0.713 32.473 31.700 0.100 0.000 0.855 239 V N 1.963 121.902 119.914 0.041 0.000 2.380 239 V HA -0.268 3.853 4.120 0.002 0.000 0.251 239 V C 2.288 178.373 176.094 -0.014 0.000 1.063 239 V CA 2.263 64.566 62.300 0.006 0.000 1.055 239 V CB -1.055 30.755 31.823 -0.022 0.000 0.657 239 V HN 0.645 nan 8.190 nan 0.000 0.455 240 E N 0.056 120.237 120.200 -0.032 0.000 2.147 240 E HA -0.237 4.114 4.350 0.002 0.000 0.199 240 E C 1.435 177.874 176.600 -0.267 0.000 1.005 240 E CA 1.827 58.124 56.400 -0.172 0.000 0.810 240 E CB -0.289 29.284 29.700 -0.212 0.000 0.736 240 E HN 0.783 nan 8.360 nan 0.000 0.460 241 Y N -1.749 118.670 120.300 0.198 0.000 2.607 241 Y HA 0.385 4.936 4.550 0.002 0.000 0.266 241 Y C 1.355 177.316 175.900 0.102 0.000 1.178 241 Y CA 0.223 58.536 58.100 0.355 0.000 1.226 241 Y CB 1.088 39.841 38.460 0.489 0.000 1.144 241 Y HN 0.194 nan 8.280 nan 0.000 0.528 242 G N -0.908 107.910 108.800 0.029 0.000 2.218 242 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 242 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 242 G C 0.849 175.739 174.900 -0.017 0.000 0.994 242 G CA -0.228 44.825 45.100 -0.078 0.000 0.637 242 G HN 0.681 nan 8.290 nan 0.000 0.505 243 G N -0.399 108.431 108.800 0.051 0.000 2.666 243 G HA2 0.729 4.690 3.960 0.002 0.000 0.207 243 G HA3 0.729 4.690 3.960 0.002 0.000 0.207 243 G C 0.486 175.398 174.900 0.020 0.000 1.481 243 G CA 1.283 46.409 45.100 0.042 0.000 1.071 243 G HN 1.450 nan 8.290 nan 0.000 0.572 247 D N 0.949 121.337 120.400 -0.020 0.000 2.354 247 D HA 0.368 5.009 4.640 0.002 0.000 0.247 247 D C -1.442 174.849 176.300 -0.016 0.000 1.138 247 D CA -1.680 52.309 54.000 -0.019 0.000 0.958 247 D CB 1.212 41.999 40.800 -0.022 0.000 1.144 247 D HN 0.261 nan 8.370 nan 0.000 0.458 248 P HA -0.154 nan 4.420 nan 0.000 0.217 248 P C 0.740 178.033 177.300 -0.013 0.000 1.148 248 P CA 1.224 64.318 63.100 -0.011 0.000 0.834 248 P CB 0.133 31.828 31.700 -0.009 0.000 0.783 249 D N -2.276 118.114 120.400 -0.017 0.000 2.349 249 D HA 0.026 4.667 4.640 0.002 0.000 0.224 249 D C 1.316 177.603 176.300 -0.022 0.000 1.029 249 D CA 0.869 54.858 54.000 -0.019 0.000 0.879 249 D CB -0.595 40.192 40.800 -0.021 0.000 0.906 249 D HN 0.247 nan 8.370 nan 0.000 0.528 250 G N 1.046 109.833 108.800 -0.022 0.000 2.176 250 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 250 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 250 G C 0.139 175.020 174.900 -0.033 0.000 0.979 250 G CA -0.064 45.021 45.100 -0.024 0.000 0.641 250 G HN 0.498 nan 8.290 nan 0.000 0.530 251 N N 1.282 119.959 118.700 -0.037 0.000 2.411 251 N HA 0.187 4.928 4.740 0.002 0.000 0.261 251 N C -0.832 174.647 175.510 -0.051 0.000 1.248 251 N CA -0.644 52.375 53.050 -0.052 0.000 0.885 251 N CB 1.265 39.719 38.487 -0.057 0.000 1.062 251 N HN 0.093 nan 8.380 nan 0.000 0.471 252 P HA -0.024 nan 4.420 nan 0.000 0.226 252 P C 0.507 177.776 177.300 -0.052 0.000 1.153 252 P CA 1.169 64.235 63.100 -0.056 0.000 0.777 252 P CB 0.321 31.978 31.700 -0.071 0.000 0.794 253 K N -1.605 118.744 120.400 -0.086 0.000 2.459 253 K HA 0.078 4.399 4.320 0.002 0.000 0.193 253 K C 0.074 176.715 176.600 0.068 0.000 1.030 253 K CA 0.134 56.384 56.287 -0.062 0.000 1.026 253 K CB -0.482 31.798 32.500 -0.367 0.000 0.809 253 K HN 0.011 nan 8.250 nan 0.000 0.504 254 C N 2.120 121.424 119.300 0.008 0.000 4.056 254 C HA -0.143 4.318 4.460 0.002 0.000 0.302 254 C C 1.173 176.182 174.990 0.030 0.000 1.356 254 C CA 0.313 59.329 59.018 -0.005 0.000 2.074 254 C CB -2.070 25.640 27.740 -0.050 0.000 1.328 254 C HN 0.500 nan 8.230 nan 0.000 0.684 255 K N 0.951 121.383 120.400 0.054 0.000 2.360 255 K HA -0.128 4.194 4.320 0.002 0.000 0.201 255 K C 1.888 178.497 176.600 0.014 0.000 1.046 255 K CA 1.499 57.840 56.287 0.090 0.000 0.945 255 K CB -0.046 32.483 32.500 0.048 0.000 0.750 255 K HN 0.915 nan 8.250 nan 0.000 0.464 256 S N 0.536 116.228 115.700 -0.013 0.000 2.515 256 S HA -0.039 4.432 4.470 0.002 0.000 0.231 256 S C 1.514 176.087 174.600 -0.045 0.000 0.987 256 S CA 0.707 58.891 58.200 -0.027 0.000 0.936 256 S CB 0.113 63.299 63.200 -0.023 0.000 0.766 256 S HN 0.247 nan 8.310 nan 0.000 0.528 257 K N -0.228 120.131 120.400 -0.069 0.000 2.424 257 K HA 0.434 4.755 4.320 0.002 0.000 0.198 257 K C -0.147 176.339 176.600 -0.190 0.000 1.190 257 K CA 0.174 56.394 56.287 -0.112 0.000 0.935 257 K CB 0.560 32.983 32.500 -0.127 0.000 1.087 257 K HN 0.318 nan 8.250 nan 0.000 0.524 258 I N 2.200 122.647 120.570 -0.206 0.000 2.378 258 I HA 0.152 4.323 4.170 0.002 0.000 0.291 258 I C -0.554 175.377 176.117 -0.309 0.000 0.992 258 I CA -0.939 60.141 61.300 -0.368 0.000 1.154 258 I CB 1.358 39.046 38.000 -0.520 0.000 1.315 258 I HN 0.076 nan 8.210 nan 0.000 0.448 259 N N 5.284 123.765 118.700 -0.365 0.000 2.455 259 N HA 0.161 4.902 4.740 0.002 0.000 0.280 259 N C -0.799 174.491 175.510 -0.366 0.000 1.055 259 N CA -0.088 52.827 53.050 -0.226 0.000 0.961 259 N CB 0.968 39.354 38.487 -0.168 0.000 1.121 259 N HN 0.434 nan 8.380 nan 0.000 0.476 260 Y N 2.464 122.719 120.300 -0.076 0.000 2.756 260 Y HA 0.255 4.806 4.550 0.002 0.000 0.300 260 Y C 1.631 177.526 175.900 -0.010 0.000 1.113 260 Y CA 0.265 58.339 58.100 -0.044 0.000 1.291 260 Y CB 0.107 38.548 38.460 -0.032 0.000 1.175 260 Y HN 0.835 nan 8.280 nan 0.000 0.534 261 G N 0.880 109.720 108.800 0.066 0.000 2.634 261 G HA2 0.018 3.979 3.960 0.002 0.000 0.309 261 G HA3 0.018 3.979 3.960 0.002 0.000 0.309 261 G C 0.425 175.453 174.900 0.213 0.000 1.265 261 G CA 0.292 45.462 45.100 0.117 0.000 0.998 261 G HN 1.333 nan 8.290 nan 0.000 0.551 262 G N -2.213 106.695 108.800 0.179 0.000 2.459 262 G HA2 0.438 4.399 3.960 0.002 0.000 0.685 262 G HA3 0.438 4.399 3.960 0.002 0.000 0.685 262 G C -0.971 173.968 174.900 0.066 0.000 1.303 262 G CA 0.476 45.673 45.100 0.163 0.000 0.907 262 G HN 1.191 nan 8.290 nan 0.000 0.632 263 D N 0.102 120.496 120.400 -0.011 0.000 2.425 263 D HA 0.364 5.005 4.640 0.002 0.000 0.247 263 D C 1.094 177.213 176.300 -0.301 0.000 1.147 263 D CA 0.308 54.243 54.000 -0.109 0.000 0.879 263 D CB 0.841 41.601 40.800 -0.068 0.000 1.179 263 D HN 0.491 nan 8.370 nan 0.000 0.456 264 I N 3.963 124.324 120.570 -0.350 0.000 2.471 264 I HA 0.111 4.282 4.170 0.002 0.000 0.286 264 I C -1.875 174.131 176.117 -0.184 0.000 1.079 264 I CA -1.719 59.263 61.300 -0.530 0.000 1.398 264 I CB 0.621 38.451 38.000 -0.284 0.000 1.403 264 I HN 0.054 nan 8.210 nan 0.000 0.530 265 P HA 0.017 nan 4.420 nan 0.000 0.268 265 P C 0.149 177.394 177.300 -0.092 0.000 1.204 265 P CA -0.333 62.759 63.100 -0.012 0.000 0.768 265 P CB 0.528 32.307 31.700 0.133 0.000 0.842 266 R N 5.080 125.369 120.500 -0.351 0.000 2.170 266 R HA -0.230 4.111 4.340 0.002 0.000 0.242 266 R C 1.484 177.562 176.300 -0.370 0.000 1.145 266 R CA 1.965 57.632 56.100 -0.721 0.000 0.984 266 R CB -1.195 28.785 30.300 -0.534 0.000 0.869 266 R HN 0.445 nan 8.270 nan 0.000 0.455 267 K N -0.386 119.893 120.400 -0.202 0.000 2.211 267 K HA -0.188 4.133 4.320 0.002 0.000 0.204 267 K C 1.082 177.611 176.600 -0.118 0.000 1.047 267 K CA 1.545 57.723 56.287 -0.181 0.000 0.935 267 K CB -0.452 31.890 32.500 -0.263 0.000 0.728 267 K HN 0.365 nan 8.250 nan 0.000 0.452 268 Y N 0.603 120.940 120.300 0.062 0.000 2.519 268 Y HA 0.059 4.610 4.550 0.002 0.000 0.287 268 Y C 0.408 176.472 175.900 0.272 0.000 1.128 268 Y CA -0.278 57.915 58.100 0.156 0.000 1.282 268 Y CB -0.114 38.444 38.460 0.164 0.000 1.027 268 Y HN -0.054 nan 8.280 nan 0.000 0.551 269 Y N 0.500 120.904 120.300 0.174 0.000 2.620 269 Y HA 0.077 4.628 4.550 0.002 0.000 0.330 269 Y C 1.290 177.244 175.900 0.090 0.000 1.186 269 Y CA -0.498 57.687 58.100 0.141 0.000 1.467 269 Y CB 0.776 39.304 38.460 0.113 0.000 1.262 269 Y HN -0.098 nan 8.280 nan 0.000 0.550 270 V N 0.977 121.015 119.914 0.206 0.000 3.477 270 V HA 0.325 4.446 4.120 0.002 0.000 0.297 270 V C -0.011 176.110 176.094 0.045 0.000 1.433 270 V CA 0.007 62.376 62.300 0.114 0.000 1.052 270 V CB -0.073 31.810 31.823 0.101 0.000 0.895 270 V HN 0.833 nan 8.190 nan 0.000 0.438 271 R N 0.145 120.642 120.500 -0.006 0.000 2.733 271 R HA 0.520 4.861 4.340 0.002 0.000 0.272 271 R C -1.173 174.906 176.300 -0.369 0.000 1.029 271 R CA 0.084 56.092 56.100 -0.153 0.000 0.888 271 R CB 0.889 31.082 30.300 -0.178 0.000 1.251 271 R HN 0.112 nan 8.270 nan 0.000 0.464 272 D N -0.196 119.923 120.400 -0.468 0.000 2.479 272 D HA 0.082 4.723 4.640 0.002 0.000 0.218 272 D C -0.422 175.322 176.300 -0.928 0.000 1.177 272 D CA -0.006 53.622 54.000 -0.619 0.000 0.830 272 D CB 0.424 41.105 40.800 -0.199 0.000 1.014 272 D HN 0.621 nan 8.370 nan 0.000 0.503 273 Q N -1.056 118.151 119.800 -0.989 0.000 2.721 273 Q HA 0.448 4.789 4.340 0.002 0.000 0.282 273 Q C -1.431 174.454 176.000 -0.192 0.000 0.932 273 Q CA -1.170 54.345 55.803 -0.480 0.000 0.816 273 Q CB 1.273 29.929 28.738 -0.137 0.000 1.506 273 Q HN -0.025 nan 8.270 nan 0.000 0.399 274 V N -1.915 118.077 119.914 0.130 0.000 3.096 274 V HA 0.621 4.742 4.120 0.002 0.000 0.319 274 V C -0.257 175.872 176.094 0.059 0.000 1.103 274 V CA -1.232 61.141 62.300 0.122 0.000 1.016 274 V CB 1.465 33.411 31.823 0.205 0.000 1.090 274 V HN 0.780 nan 8.190 nan 0.000 0.449 275 K N 1.427 121.841 120.400 0.024 0.000 2.448 275 K HA 0.348 4.669 4.320 0.002 0.000 0.278 275 K C -0.442 176.134 176.600 -0.039 0.000 1.009 275 K CA 0.293 56.581 56.287 0.002 0.000 0.995 275 K CB 0.257 32.753 32.500 -0.006 0.000 0.917 275 K HN 0.729 nan 8.250 nan 0.000 0.481 276 Q N 1.523 121.287 119.800 -0.060 0.000 2.416 276 Q HA 0.264 4.605 4.340 0.002 0.000 0.281 276 Q C -1.231 174.597 176.000 -0.288 0.000 1.067 276 Q CA -0.835 54.845 55.803 -0.205 0.000 0.809 276 Q CB 2.811 31.391 28.738 -0.263 0.000 1.418 276 Q HN 0.462 nan 8.270 nan 0.000 0.411 277 Q N 0.661 120.200 119.800 -0.435 0.000 2.413 277 Q HA 0.541 4.882 4.340 0.002 0.000 0.276 277 Q C -1.583 174.057 176.000 -0.600 0.000 1.099 277 Q CA -0.691 54.907 55.803 -0.340 0.000 0.814 277 Q CB 2.147 30.792 28.738 -0.154 0.000 1.379 277 Q HN 0.482 nan 8.270 nan 0.000 0.436 278 Y N -0.179 120.104 120.300 -0.028 0.000 2.446 278 Y HA 0.210 4.761 4.550 0.002 0.000 0.345 278 Y C 0.744 176.558 175.900 -0.144 0.000 0.984 278 Y CA -0.731 57.342 58.100 -0.044 0.000 1.058 278 Y CB 1.559 40.011 38.460 -0.014 0.000 1.220 278 Y HN 0.650 nan 8.280 nan 0.000 0.455 279 E N 1.011 121.155 120.200 -0.093 0.000 2.358 279 E HA -0.016 4.335 4.350 0.002 0.000 0.195 279 E C -0.346 175.801 176.600 -0.754 0.000 1.010 279 E CA 0.729 56.897 56.400 -0.388 0.000 0.856 279 E CB 0.191 29.638 29.700 -0.423 0.000 0.795 279 E HN 0.508 nan 8.360 nan 0.000 0.504 280 H N -1.132 117.748 119.070 -0.316 0.000 2.980 280 H HA 0.428 4.984 4.556 0.002 0.000 0.367 280 H C -1.052 173.939 175.328 -0.561 0.000 1.206 280 H CA -0.589 55.126 56.048 -0.554 0.000 1.126 280 H CB 2.141 31.258 29.762 -1.076 0.000 1.838 280 H HN -0.145 nan 8.280 nan 0.000 0.552 281 S N 0.988 116.549 115.700 -0.232 0.000 2.540 281 S HA 0.641 5.112 4.470 0.002 0.000 0.275 281 S C -1.193 173.343 174.600 -0.106 0.000 1.123 281 S CA -0.557 57.550 58.200 -0.156 0.000 0.907 281 S CB 0.928 64.072 63.200 -0.093 0.000 1.081 281 S HN 0.571 nan 8.310 nan 0.000 0.476 282 V N 2.021 121.863 119.914 -0.120 0.000 3.012 282 V HA 0.650 4.771 4.120 0.002 0.000 0.307 282 V C -1.188 174.810 176.094 -0.159 0.000 1.166 282 V CA -0.796 61.396 62.300 -0.180 0.000 0.974 282 V CB 1.762 33.321 31.823 -0.439 0.000 1.040 282 V HN 0.868 nan 8.190 nan 0.000 0.428 283 Q N 2.900 122.628 119.800 -0.120 0.000 2.400 283 Q HA 0.600 4.941 4.340 0.002 0.000 0.255 283 Q C -1.023 174.933 176.000 -0.072 0.000 1.008 283 Q CA -0.603 55.152 55.803 -0.080 0.000 0.841 283 Q CB 1.459 30.168 28.738 -0.048 0.000 1.220 283 Q HN 0.844 nan 8.270 nan 0.000 0.474 284 I N 2.469 122.997 120.570 -0.069 0.000 2.416 284 I HA 0.128 4.299 4.170 0.002 0.000 0.288 284 I C 0.468 176.565 176.117 -0.034 0.000 1.051 284 I CA -0.197 61.083 61.300 -0.033 0.000 1.375 284 I CB 1.418 39.410 38.000 -0.013 0.000 1.407 284 I HN 0.510 nan 8.210 nan 0.000 0.516 285 S N 5.912 121.594 115.700 -0.029 0.000 2.584 285 S HA 0.149 4.620 4.470 0.002 0.000 0.270 285 S C 0.276 174.829 174.600 -0.078 0.000 1.346 285 S CA -0.745 57.426 58.200 -0.049 0.000 1.018 285 S CB 0.426 63.597 63.200 -0.049 0.000 0.899 285 S HN 0.630 nan 8.310 nan 0.000 0.542 286 R N 0.514 120.953 120.500 -0.101 0.000 2.698 286 R HA 0.351 4.692 4.340 0.002 0.000 0.266 286 R C 1.014 177.215 176.300 -0.166 0.000 1.026 286 R CA 0.340 56.355 56.100 -0.142 0.000 1.102 286 R CB -0.656 29.535 30.300 -0.182 0.000 0.978 286 R HN 0.877 nan 8.270 nan 0.000 0.436 287 G N 1.351 110.050 108.800 -0.169 0.000 2.233 287 G HA2 -0.317 3.644 3.960 0.002 0.000 0.270 287 G HA3 -0.317 3.644 3.960 0.002 0.000 0.270 287 G C -0.424 174.419 174.900 -0.096 0.000 1.011 287 G CA 0.721 45.741 45.100 -0.133 0.000 0.762 287 G HN 0.690 nan 8.290 nan 0.000 0.511 288 S N -1.296 114.350 115.700 -0.090 0.000 2.709 288 S HA 0.900 5.371 4.470 0.002 0.000 0.302 288 S C 0.048 174.633 174.600 -0.027 0.000 1.127 288 S CA 0.013 58.181 58.200 -0.053 0.000 0.905 288 S CB 2.181 65.357 63.200 -0.041 0.000 1.151 288 S HN 1.347 nan 8.310 nan 0.000 0.510 289 S N 0.338 116.036 115.700 -0.003 0.000 2.599 289 S HA 0.612 5.083 4.470 0.002 0.000 0.294 289 S C -1.357 173.290 174.600 0.079 0.000 1.094 289 S CA -0.742 57.477 58.200 0.032 0.000 0.931 289 S CB 1.489 64.677 63.200 -0.020 0.000 1.093 289 S HN 0.805 nan 8.310 nan 0.000 0.488 290 H N 1.071 120.159 119.070 0.030 0.000 2.727 290 H HA 0.380 4.937 4.556 0.002 0.000 0.330 290 H C -1.176 174.173 175.328 0.036 0.000 0.986 290 H CA -0.339 55.733 56.048 0.041 0.000 1.251 290 H CB 1.347 31.154 29.762 0.074 0.000 1.493 290 H HN 0.733 nan 8.280 nan 0.000 0.515 291 Q N 3.421 122.964 119.800 -0.428 0.000 2.230 291 Q HA 0.437 4.778 4.340 0.002 0.000 0.253 291 Q C -0.790 174.991 176.000 -0.364 0.000 0.919 291 Q CA -1.052 54.561 55.803 -0.317 0.000 0.908 291 Q CB 2.710 31.295 28.738 -0.255 0.000 1.245 291 Q HN 0.339 nan 8.270 nan 0.000 0.437 292 V N 2.415 122.233 119.914 -0.161 0.000 2.407 292 V HA 0.277 4.398 4.120 0.002 0.000 0.291 292 V C -0.465 175.622 176.094 -0.010 0.000 1.018 292 V CA -0.725 61.541 62.300 -0.057 0.000 0.842 292 V CB 1.644 33.513 31.823 0.076 0.000 0.996 292 V HN 0.735 nan 8.190 nan 0.000 0.426 293 E N 3.174 123.311 120.200 -0.105 0.000 2.231 293 E HA 0.619 4.970 4.350 0.002 0.000 0.277 293 E C -1.770 174.713 176.600 -0.195 0.000 0.999 293 E CA -0.554 55.804 56.400 -0.070 0.000 0.827 293 E CB 1.973 31.617 29.700 -0.093 0.000 1.101 293 E HN 0.640 nan 8.360 nan 0.000 0.393 294 Y N 0.698 121.052 120.300 0.090 0.000 2.396 294 Y HA 0.128 4.679 4.550 0.002 0.000 0.332 294 Y C -0.328 175.647 175.900 0.126 0.000 1.034 294 Y CA -0.831 57.334 58.100 0.108 0.000 1.057 294 Y CB 1.852 40.389 38.460 0.127 0.000 1.220 294 Y HN 0.481 nan 8.280 nan 0.000 0.440 295 E N 3.477 123.809 120.200 0.219 0.000 2.227 295 E HA 0.522 4.873 4.350 0.002 0.000 0.282 295 E C -1.485 175.207 176.600 0.152 0.000 1.015 295 E CA -0.560 55.934 56.400 0.157 0.000 0.823 295 E CB 0.730 30.468 29.700 0.063 0.000 1.081 295 E HN 0.511 nan 8.360 nan 0.000 0.396 296 I N 5.683 126.353 120.570 0.166 0.000 2.355 296 I HA 0.130 4.301 4.170 0.002 0.000 0.288 296 I C 0.200 176.325 176.117 0.014 0.000 0.999 296 I CA -0.296 61.056 61.300 0.088 0.000 1.163 296 I CB 1.555 39.607 38.000 0.087 0.000 1.316 296 I HN 0.702 nan 8.210 nan 0.000 0.454 297 L N 6.798 127.924 121.223 -0.161 0.000 2.433 297 L HA 0.479 4.820 4.340 0.002 0.000 0.200 297 L C 0.177 176.898 176.870 -0.249 0.000 1.059 297 L CA 0.921 55.579 54.840 -0.303 0.000 0.835 297 L CB 0.014 41.703 42.059 -0.615 0.000 1.076 297 L HN 0.280 nan 8.230 nan 0.000 0.481 298 F N 3.252 123.238 119.950 0.060 0.000 2.438 298 F HA 0.359 4.887 4.527 0.002 0.000 0.356 298 F C -1.700 174.130 175.800 0.050 0.000 1.099 298 F CA -2.355 55.675 58.000 0.050 0.000 1.185 298 F CB -0.049 38.975 39.000 0.040 0.000 1.115 298 F HN 0.049 nan 8.300 nan 0.000 0.526 299 P HA 0.099 nan 4.420 nan 0.000 0.268 299 P C 0.634 178.015 177.300 0.134 0.000 1.205 299 P CA 0.481 63.671 63.100 0.150 0.000 0.771 299 P CB 1.223 32.999 31.700 0.127 0.000 0.858 300 G N 1.034 109.894 108.800 0.101 0.000 2.175 300 G HA2 -0.216 3.745 3.960 0.002 0.000 0.244 300 G HA3 -0.216 3.745 3.960 0.002 0.000 0.244 300 G C 0.260 175.203 174.900 0.071 0.000 0.982 300 G CA -0.144 45.005 45.100 0.082 0.000 0.641 300 G HN 0.688 nan 8.290 nan 0.000 0.527 301 C N -0.004 119.340 119.300 0.073 0.000 2.656 301 C HA 0.594 5.055 4.460 0.002 0.000 0.391 301 C C 1.072 176.067 174.990 0.008 0.000 1.300 301 C CA -0.233 58.816 59.018 0.053 0.000 2.302 301 C CB 1.209 28.985 27.740 0.059 0.000 2.655 301 C HN 0.427 nan 8.230 nan 0.000 0.656 302 V N 3.130 123.048 119.914 0.006 0.000 2.487 302 V HA 0.356 4.477 4.120 0.002 0.000 0.298 302 V C -0.371 175.722 176.094 -0.002 0.000 1.028 302 V CA -0.460 61.841 62.300 0.002 0.000 0.860 302 V CB 1.515 33.348 31.823 0.016 0.000 0.991 302 V HN 0.611 nan 8.190 nan 0.000 0.427 303 L N 5.792 127.025 121.223 0.016 0.000 2.276 303 L HA 0.579 4.920 4.340 0.002 0.000 0.286 303 L C 0.026 177.004 176.870 0.181 0.000 1.061 303 L CA 0.280 55.167 54.840 0.079 0.000 0.807 303 L CB 0.804 42.920 42.059 0.095 0.000 1.177 303 L HN 0.721 nan 8.230 nan 0.000 0.429 304 R N 4.622 125.208 120.500 0.144 0.000 2.561 304 R HA 0.601 4.942 4.340 0.002 0.000 0.297 304 R C -1.806 174.627 176.300 0.222 0.000 0.969 304 R CA -0.646 55.476 56.100 0.037 0.000 0.879 304 R CB 1.236 31.520 30.300 -0.026 0.000 1.178 304 R HN 0.756 nan 8.270 nan 0.000 0.445 305 W N 2.875 124.262 121.300 0.145 0.000 3.032 305 W HA 0.503 5.164 4.660 0.002 0.000 0.341 305 W C -1.866 174.777 176.519 0.207 0.000 1.202 305 W CA -0.888 56.591 57.345 0.224 0.000 1.132 305 W CB 0.853 30.496 29.460 0.305 0.000 1.465 305 W HN 0.612 nan 8.180 nan 0.000 0.576 306 Q N 1.649 121.785 119.800 0.559 0.000 2.352 306 Q HA 0.691 5.032 4.340 0.002 0.000 0.270 306 Q C -1.540 174.874 176.000 0.690 0.000 1.006 306 Q CA -0.821 55.224 55.803 0.404 0.000 0.880 306 Q CB 2.646 31.540 28.738 0.261 0.000 1.392 306 Q HN 0.988 nan 8.270 nan 0.000 0.401 310 D N 0.613 121.047 120.400 0.056 0.000 2.359 310 D HA 0.580 5.221 4.640 0.002 0.000 0.230 310 D C 1.456 177.786 176.300 0.050 0.000 1.118 310 D CA 1.330 55.362 54.000 0.053 0.000 0.844 310 D CB 0.274 41.083 40.800 0.014 0.000 1.059 310 D HN 1.374 nan 8.370 nan 0.000 0.493 311 G N 2.608 111.466 108.800 0.097 0.000 2.304 311 G HA2 -0.076 3.885 3.960 0.002 0.000 0.252 311 G HA3 -0.076 3.885 3.960 0.002 0.000 0.252 311 G C 0.411 175.299 174.900 -0.020 0.000 1.014 311 G CA 0.282 45.423 45.100 0.068 0.000 0.619 311 G HN 1.124 nan 8.290 nan 0.000 0.525 312 A N -0.242 122.484 122.820 -0.156 0.000 2.609 312 A HA 0.664 4.985 4.320 0.002 0.000 0.291 312 A C -0.220 177.092 177.584 -0.453 0.000 1.096 312 A CA 0.460 52.214 52.037 -0.472 0.000 0.684 312 A CB 0.949 19.852 19.000 -0.162 0.000 1.282 312 A HN 0.938 nan 8.150 nan 0.000 0.412 313 D N 0.011 120.136 120.400 -0.458 0.000 2.372 313 D HA 0.451 5.092 4.640 0.002 0.000 0.243 313 D C -0.043 176.409 176.300 0.253 0.000 1.297 313 D CA -0.075 53.962 54.000 0.063 0.000 0.958 313 D CB 1.099 41.996 40.800 0.162 0.000 1.114 313 D HN 1.107 nan 8.370 nan 0.000 0.496 314 V N -1.803 118.350 119.914 0.397 0.000 3.147 314 V HA 0.614 4.735 4.120 0.002 0.000 0.299 314 V C -0.178 176.225 176.094 0.516 0.000 1.302 314 V CA -0.258 62.310 62.300 0.448 0.000 1.015 314 V CB 1.844 33.875 31.823 0.346 0.000 1.086 314 V HN 0.929 nan 8.190 nan 0.000 0.437 315 G N 2.709 111.823 108.800 0.523 0.000 2.448 315 G HA2 0.650 4.611 3.960 0.002 0.000 0.285 315 G HA3 0.650 4.611 3.960 0.002 0.000 0.285 315 G C -1.487 173.668 174.900 0.426 0.000 1.176 315 G CA -0.222 45.147 45.100 0.449 0.000 0.852 315 G HN 0.964 nan 8.290 nan 0.000 0.530 316 F N 0.428 120.515 119.950 0.230 0.000 2.608 316 F HA 0.691 5.219 4.527 0.002 0.000 0.309 316 F C -0.063 175.740 175.800 0.006 0.000 1.103 316 F CA -0.325 57.643 58.000 -0.052 0.000 0.954 316 F CB 2.125 41.050 39.000 -0.126 0.000 1.267 316 F HN 0.902 nan 8.300 nan 0.000 0.444 317 G N 5.018 113.250 108.800 -0.946 0.000 2.673 317 G HA2 0.601 4.562 3.960 0.002 0.000 0.292 317 G HA3 0.601 4.562 3.960 0.002 0.000 0.292 317 G C -2.253 172.063 174.900 -0.975 0.000 1.450 317 G CA -0.782 43.856 45.100 -0.769 0.000 0.837 317 G HN 0.700 nan 8.290 nan 0.000 0.505 318 I N 0.516 120.546 120.570 -0.901 0.000 2.436 318 I HA 0.550 4.721 4.170 0.002 0.000 0.289 318 I C -1.009 174.732 176.117 -0.627 0.000 1.010 318 I CA -0.588 60.345 61.300 -0.612 0.000 1.098 318 I CB 1.835 39.545 38.000 -0.482 0.000 1.266 318 I HN 0.257 nan 8.210 nan 0.000 0.434 319 F N 5.631 125.467 119.950 -0.190 0.000 2.598 319 F HA 0.633 5.161 4.527 0.002 0.000 0.327 319 F C -0.516 175.164 175.800 -0.199 0.000 1.057 319 F CA -1.088 56.816 58.000 -0.160 0.000 0.957 319 F CB 1.522 40.424 39.000 -0.163 0.000 1.278 319 F HN 0.157 nan 8.300 nan 0.000 0.484 320 L N 2.111 123.292 121.223 -0.070 0.000 2.349 320 L HA 0.502 4.843 4.340 0.002 0.000 0.278 320 L C -0.752 176.022 176.870 -0.161 0.000 0.996 320 L CA -0.729 53.914 54.840 -0.329 0.000 0.825 320 L CB 1.222 43.001 42.059 -0.467 0.000 1.243 320 L HN 0.471 nan 8.230 nan 0.000 0.412 321 K N 2.424 122.730 120.400 -0.157 0.000 2.326 321 K HA 0.270 4.591 4.320 0.002 0.000 0.275 321 K C 0.768 177.312 176.600 -0.093 0.000 1.018 321 K CA 0.582 56.809 56.287 -0.101 0.000 0.962 321 K CB 0.997 33.445 32.500 -0.087 0.000 0.953 321 K HN 0.830 nan 8.250 nan 0.000 0.475 322 T N -0.940 113.573 114.554 -0.068 0.000 3.053 322 T HA 0.059 4.410 4.350 0.002 0.000 0.236 322 T C 1.130 175.803 174.700 -0.046 0.000 0.996 322 T CA 0.120 62.188 62.100 -0.054 0.000 1.185 322 T CB -0.021 68.822 68.868 -0.041 0.000 0.892 322 T HN 0.504 nan 8.240 nan 0.000 0.432 326 E N 0.632 120.806 120.200 -0.042 0.000 2.447 326 E HA 0.241 4.592 4.350 0.002 0.000 0.259 326 E C 0.117 176.680 176.600 -0.061 0.000 1.196 326 E CA 0.053 56.424 56.400 -0.049 0.000 0.995 326 E CB 0.531 30.203 29.700 -0.046 0.000 0.974 326 E HN 0.239 nan 8.360 nan 0.000 0.465 327 R N 1.572 122.029 120.500 -0.072 0.000 2.491 327 R HA 0.054 4.395 4.340 0.002 0.000 0.283 327 R C 0.313 176.555 176.300 -0.097 0.000 1.072 327 R CA 0.117 56.162 56.100 -0.091 0.000 1.048 327 R CB 0.400 30.637 30.300 -0.105 0.000 0.983 327 R HN 0.478 nan 8.270 nan 0.000 0.450 328 Q N 1.754 121.487 119.800 -0.113 0.000 2.171 328 Q HA 0.321 4.662 4.340 0.002 0.000 0.217 328 Q C -0.138 175.769 176.000 -0.155 0.000 0.995 328 Q CA -0.738 54.995 55.803 -0.116 0.000 0.979 328 Q CB 1.115 29.787 28.738 -0.110 0.000 1.152 328 Q HN 0.322 nan 8.270 nan 0.000 0.525 329 R N -0.274 120.137 120.500 -0.148 0.000 2.428 329 R HA 0.334 4.675 4.340 0.002 0.000 0.294 329 R C 0.748 176.900 176.300 -0.248 0.000 1.000 329 R CA 0.005 55.999 56.100 -0.176 0.000 0.960 329 R CB 0.994 31.223 30.300 -0.118 0.000 1.076 329 R HN 0.805 nan 8.270 nan 0.000 0.475 330 A N 2.689 125.285 122.820 -0.374 0.000 1.940 330 A HA -0.226 4.095 4.320 0.002 0.000 0.221 330 A C 2.076 179.523 177.584 -0.229 0.000 1.190 330 A CA 2.310 53.980 52.037 -0.612 0.000 0.647 330 A CB -1.209 17.420 19.000 -0.618 0.000 0.821 330 A HN 0.952 nan 8.150 nan 0.000 0.457 331 G N -0.524 108.212 108.800 -0.107 0.000 2.432 331 G HA2 -0.030 3.931 3.960 0.002 0.000 0.219 331 G HA3 -0.030 3.931 3.960 0.002 0.000 0.219 331 G C 0.774 175.668 174.900 -0.010 0.000 1.135 331 G CA 0.803 45.893 45.100 -0.017 0.000 0.767 331 G HN 0.720 nan 8.290 nan 0.000 0.550 335 E N 2.781 122.959 120.200 -0.036 0.000 2.003 335 E HA 0.303 4.654 4.350 0.002 0.000 0.279 335 E C 1.401 177.836 176.600 -0.274 0.000 1.132 335 E CA -0.391 55.805 56.400 -0.341 0.000 0.888 335 E CB 0.348 29.870 29.700 -0.296 0.000 1.056 335 E HN 0.536 nan 8.360 nan 0.000 0.399 336 V N 2.819 122.568 119.914 -0.276 0.000 3.235 336 V HA 0.138 4.259 4.120 0.002 0.000 0.259 336 V C 0.375 176.391 176.094 -0.130 0.000 1.133 336 V CA 0.163 62.388 62.300 -0.124 0.000 1.128 336 V CB -0.087 31.739 31.823 0.005 0.000 0.757 336 V HN 0.438 nan 8.190 nan 0.000 0.469 337 L N 1.873 122.933 121.223 -0.272 0.000 2.471 337 L HA 0.715 5.056 4.340 0.002 0.000 0.263 337 L C -2.910 173.786 176.870 -0.290 0.000 0.985 337 L CA -2.134 52.591 54.840 -0.191 0.000 0.868 337 L CB 1.512 43.470 42.059 -0.168 0.000 1.203 337 L HN -0.040 nan 8.230 nan 0.000 0.429 338 P HA -0.034 nan 4.420 nan 0.000 0.263 338 P C -0.705 176.535 177.300 -0.101 0.000 1.168 338 P CA 0.332 63.348 63.100 -0.140 0.000 0.759 338 P CB 0.312 31.983 31.700 -0.049 0.000 0.782 339 N N 3.057 121.703 118.700 -0.089 0.000 2.458 339 N HA 0.085 4.826 4.740 0.002 0.000 0.258 339 N C -0.524 175.015 175.510 0.048 0.000 1.219 339 N CA 0.525 53.582 53.050 0.012 0.000 0.902 339 N CB 0.219 38.768 38.487 0.104 0.000 1.076 339 N HN 0.409 nan 8.380 nan 0.000 0.455 340 Q N 1.604 121.468 119.800 0.106 0.000 2.527 340 Q HA 0.327 4.668 4.340 0.002 0.000 0.280 340 Q C -1.313 174.674 176.000 -0.021 0.000 0.977 340 Q CA -0.795 54.991 55.803 -0.029 0.000 0.837 340 Q CB 1.209 29.845 28.738 -0.170 0.000 1.454 340 Q HN 0.577 nan 8.270 nan 0.000 0.387 341 R N 1.538 121.959 120.500 -0.131 0.000 2.357 341 R HA 0.441 4.782 4.340 0.002 0.000 0.296 341 R C -1.226 174.997 176.300 -0.128 0.000 1.052 341 R CA -0.077 56.014 56.100 -0.015 0.000 0.988 341 R CB 0.762 30.996 30.300 -0.110 0.000 1.025 341 R HN 0.421 nan 8.270 nan 0.000 0.469 342 Y N 0.359 120.819 120.300 0.265 0.000 2.485 342 Y HA 0.235 4.786 4.550 0.002 0.000 0.345 342 Y C 0.484 176.561 175.900 0.294 0.000 0.998 342 Y CA -1.088 57.175 58.100 0.271 0.000 1.059 342 Y CB 1.586 40.251 38.460 0.341 0.000 1.234 342 Y HN 0.457 nan 8.280 nan 0.000 0.461 343 N N 1.214 120.150 118.700 0.392 0.000 3.111 343 N HA -0.010 4.731 4.740 0.002 0.000 0.302 343 N C 0.621 176.326 175.510 0.325 0.000 1.317 343 N CA 0.118 53.406 53.050 0.396 0.000 1.151 343 N CB 0.198 38.799 38.487 0.190 0.000 1.456 343 N HN 0.653 nan 8.380 nan 0.000 0.547 344 S N -0.204 115.753 115.700 0.430 0.000 2.595 344 S HA -0.123 4.348 4.470 0.002 0.000 0.235 344 S C 1.327 176.086 174.600 0.266 0.000 0.974 344 S CA 0.415 58.785 58.200 0.283 0.000 0.942 344 S CB -0.469 62.971 63.200 0.400 0.000 0.766 344 S HN 0.553 nan 8.310 nan 0.000 0.536 345 H N 0.232 119.382 119.070 0.133 0.000 2.592 345 H HA 0.376 4.933 4.556 0.002 0.000 0.265 345 H C 1.394 176.763 175.328 0.069 0.000 0.955 345 H CA -0.046 56.057 56.048 0.093 0.000 1.175 345 H CB -0.352 29.465 29.762 0.092 0.000 1.433 345 H HN 0.426 nan 8.280 nan 0.000 0.537 346 L N 0.278 121.292 121.223 -0.348 0.000 2.433 346 L HA 0.255 4.596 4.340 0.002 0.000 0.200 346 L C 0.042 176.852 176.870 -0.101 0.000 1.059 346 L CA 0.128 54.804 54.840 -0.273 0.000 0.835 346 L CB 0.678 42.526 42.059 -0.351 0.000 1.076 346 L HN -0.046 nan 8.230 nan 0.000 0.481 347 V N 0.251 120.132 119.914 -0.054 0.000 2.623 347 V HA 0.359 4.480 4.120 0.002 0.000 0.304 347 V C -2.463 173.635 176.094 0.007 0.000 1.054 347 V CA -1.572 60.720 62.300 -0.015 0.000 0.882 347 V CB 1.673 33.490 31.823 -0.010 0.000 1.002 347 V HN -0.053 nan 8.190 nan 0.000 0.424 348 P HA 0.152 nan 4.420 nan 0.000 0.267 348 P C -0.381 176.857 177.300 -0.102 0.000 1.200 348 P CA 0.052 63.155 63.100 0.006 0.000 0.772 348 P CB 0.596 32.380 31.700 0.140 0.000 0.855 349 E N 2.080 122.043 120.200 -0.395 0.000 2.283 349 E HA 0.352 4.703 4.350 0.002 0.000 0.271 349 E C -0.485 175.896 176.600 -0.365 0.000 1.031 349 E CA -0.177 55.897 56.400 -0.544 0.000 0.868 349 E CB 1.104 30.053 29.700 -1.250 0.000 1.094 349 E HN 0.545 nan 8.360 nan 0.000 0.401 350 D N -1.018 119.240 120.400 -0.237 0.000 2.655 350 D HA 0.693 5.334 4.640 0.002 0.000 0.229 350 D C -0.506 175.522 176.300 -0.454 0.000 1.229 350 D CA -0.812 53.047 54.000 -0.236 0.000 0.807 350 D CB 1.611 42.429 40.800 0.031 0.000 1.514 350 D HN 0.490 nan 8.370 nan 0.000 0.444 351 G N -0.546 107.604 108.800 -1.083 0.000 2.559 351 G HA2 0.691 4.652 3.960 0.002 0.000 0.291 351 G HA3 0.691 4.652 3.960 0.002 0.000 0.291 351 G C -1.338 172.590 174.900 -1.620 0.000 1.424 351 G CA -0.514 43.820 45.100 -1.277 0.000 0.786 351 G HN 1.053 nan 8.290 nan 0.000 0.485 352 T N -2.257 111.712 114.554 -0.975 0.000 2.894 352 T HA 0.715 5.066 4.350 0.002 0.000 0.309 352 T C -1.553 173.114 174.700 -0.055 0.000 1.208 352 T CA -0.722 61.097 62.100 -0.468 0.000 1.016 352 T CB 2.098 70.842 68.868 -0.206 0.000 1.192 352 T HN 1.338 nan 8.240 nan 0.000 0.491 353 L N 1.258 122.573 121.223 0.153 0.000 2.516 353 L HA 0.596 4.937 4.340 0.002 0.000 0.267 353 L C -0.472 176.454 176.870 0.093 0.000 0.957 353 L CA -0.106 54.859 54.840 0.210 0.000 0.860 353 L CB 2.307 44.582 42.059 0.360 0.000 1.265 353 L HN 0.928 nan 8.230 nan 0.000 0.403 354 T N 3.854 118.450 114.554 0.070 0.000 2.779 354 T HA 0.201 4.552 4.350 0.002 0.000 0.296 354 T C -0.180 174.536 174.700 0.026 0.000 0.938 354 T CA 0.065 62.190 62.100 0.042 0.000 1.119 354 T CB -0.153 68.748 68.868 0.055 0.000 0.891 354 T HN 0.683 nan 8.240 nan 0.000 0.526 355 C N 4.312 123.594 119.300 -0.030 0.000 2.125 355 C HA 0.245 4.706 4.460 0.002 0.000 0.355 355 C C 2.133 177.156 174.990 0.054 0.000 1.047 355 C CA -0.834 58.148 59.018 -0.059 0.000 1.501 355 C CB -1.506 26.010 27.740 -0.373 0.000 1.783 355 C HN 1.104 nan 8.230 nan 0.000 0.455 356 S N 0.446 116.206 115.700 0.099 0.000 2.383 356 S HA -0.076 4.395 4.470 0.002 0.000 0.227 356 S C 0.213 174.887 174.600 0.123 0.000 1.026 356 S CA 1.007 59.268 58.200 0.101 0.000 0.981 356 S CB -0.111 63.143 63.200 0.090 0.000 0.818 356 S HN 0.739 nan 8.310 nan 0.000 0.472 357 D N 3.941 124.441 120.400 0.167 0.000 2.347 357 D HA 0.421 5.062 4.640 0.002 0.000 0.235 357 D C -2.658 173.774 176.300 0.221 0.000 1.149 357 D CA -1.639 52.458 54.000 0.162 0.000 0.850 357 D CB 1.128 42.006 40.800 0.130 0.000 1.061 357 D HN 0.206 nan 8.370 nan 0.000 0.487 358 P HA 0.275 nan 4.420 nan 0.000 0.268 358 P C 0.293 177.686 177.300 0.154 0.000 1.208 358 P CA 0.076 63.270 63.100 0.158 0.000 0.777 358 P CB 0.843 32.592 31.700 0.081 0.000 0.875 359 G N 0.972 109.881 108.800 0.181 0.000 2.345 359 G HA2 0.255 4.216 3.960 0.002 0.000 0.285 359 G HA3 0.255 4.216 3.960 0.002 0.000 0.285 359 G C -1.902 173.066 174.900 0.114 0.000 1.297 359 G CA -0.736 44.407 45.100 0.071 0.000 0.875 359 G HN 0.348 nan 8.290 nan 0.000 0.506 360 I N 1.324 121.885 120.570 -0.015 0.000 2.307 360 I HA 0.380 4.551 4.170 0.002 0.000 0.289 360 I C -0.725 175.367 176.117 -0.041 0.000 1.021 360 I CA -0.829 60.494 61.300 0.038 0.000 1.224 360 I CB 0.196 38.192 38.000 -0.007 0.000 1.376 360 I HN 0.340 nan 8.210 nan 0.000 0.470 361 Y N 5.076 125.417 120.300 0.068 0.000 2.323 361 Y HA 0.452 5.003 4.550 0.002 0.000 0.331 361 Y C 0.392 176.337 175.900 0.075 0.000 1.092 361 Y CA -0.595 57.547 58.100 0.070 0.000 1.150 361 Y CB 1.678 40.186 38.460 0.081 0.000 1.200 361 Y HN 0.207 nan 8.280 nan 0.000 0.472 362 V N 5.460 125.464 119.914 0.151 0.000 2.443 362 V HA 0.311 4.432 4.120 0.002 0.000 0.293 362 V C -0.804 175.302 176.094 0.019 0.000 1.021 362 V CA -0.869 61.474 62.300 0.071 0.000 0.848 362 V CB 1.288 33.103 31.823 -0.014 0.000 0.998 362 V HN 0.462 nan 8.190 nan 0.000 0.424 363 L N 5.548 126.731 121.223 -0.066 0.000 2.260 363 L HA 0.551 4.892 4.340 0.002 0.000 0.289 363 L C 0.364 176.997 176.870 -0.395 0.000 1.057 363 L CA 0.177 54.814 54.840 -0.339 0.000 0.811 363 L CB 0.803 42.689 42.059 -0.289 0.000 1.184 363 L HN 0.567 nan 8.230 nan 0.000 0.429 364 R N 3.445 123.669 120.500 -0.459 0.000 2.295 364 R HA 0.468 4.809 4.340 0.002 0.000 0.324 364 R C -1.285 174.772 176.300 -0.405 0.000 0.968 364 R CA -0.494 55.415 56.100 -0.319 0.000 0.837 364 R CB 0.583 30.782 30.300 -0.168 0.000 1.133 364 R HN 0.322 nan 8.270 nan 0.000 0.450 365 F N 2.687 122.601 119.950 -0.061 0.000 2.411 365 F HA 0.193 4.721 4.527 0.002 0.000 0.350 365 F C 0.414 176.230 175.800 0.026 0.000 1.114 365 F CA -0.306 57.687 58.000 -0.012 0.000 1.135 365 F CB 1.320 40.284 39.000 -0.060 0.000 1.120 365 F HN 0.488 nan 8.300 nan 0.000 0.495 366 D N 2.311 122.846 120.400 0.225 0.000 2.344 366 D HA 0.185 4.826 4.640 0.002 0.000 0.239 366 D C -0.320 176.065 176.300 0.142 0.000 1.064 366 D CA -0.320 53.787 54.000 0.178 0.000 0.829 366 D CB 0.966 41.890 40.800 0.206 0.000 1.129 366 D HN 0.448 nan 8.370 nan 0.000 0.506 367 N N 1.536 120.212 118.700 -0.041 0.000 2.241 367 N HA -0.006 4.735 4.740 0.002 0.000 0.238 367 N C 0.930 176.215 175.510 -0.374 0.000 1.244 367 N CA 0.367 53.218 53.050 -0.332 0.000 0.880 367 N CB 0.468 38.844 38.487 -0.183 0.000 1.179 367 N HN 0.378 nan 8.380 nan 0.000 0.513 368 T N -2.023 112.435 114.554 -0.160 0.000 2.962 368 T HA -0.173 4.178 4.350 0.002 0.000 0.270 368 T C 1.629 176.321 174.700 -0.014 0.000 1.088 368 T CA 1.173 63.237 62.100 -0.059 0.000 1.127 368 T CB -0.642 68.246 68.868 0.033 0.000 0.883 368 T HN 0.399 nan 8.240 nan 0.000 0.493 369 Y N 0.674 121.017 120.300 0.072 0.000 2.523 369 Y HA 0.528 5.079 4.550 0.002 0.000 0.279 369 Y C 1.323 177.286 175.900 0.106 0.000 1.139 369 Y CA -0.568 57.583 58.100 0.085 0.000 1.296 369 Y CB -0.373 38.131 38.460 0.073 0.000 1.045 369 Y HN 0.158 nan 8.280 nan 0.000 0.538 370 S N 1.078 116.565 115.700 -0.356 0.000 2.473 370 S HA 0.152 4.623 4.470 0.002 0.000 0.312 370 S C 0.428 175.014 174.600 -0.023 0.000 1.087 370 S CA -0.756 57.361 58.200 -0.139 0.000 1.077 370 S CB -0.689 62.348 63.200 -0.272 0.000 1.065 370 S HN 0.476 nan 8.310 nan 0.000 0.510 371 F N 5.016 124.927 119.950 -0.065 0.000 2.325 371 F HA 0.157 4.685 4.527 0.002 0.000 0.299 371 F C 1.167 176.903 175.800 -0.107 0.000 1.090 371 F CA 1.371 59.330 58.000 -0.068 0.000 1.392 371 F CB 0.129 39.105 39.000 -0.039 0.000 1.053 371 F HN 0.634 nan 8.300 nan 0.000 0.521 372 I N -1.978 118.594 120.570 0.004 0.000 3.136 372 I HA 0.003 4.174 4.170 0.002 0.000 0.262 372 I C 0.274 176.240 176.117 -0.252 0.000 1.132 372 I CA -0.138 61.052 61.300 -0.183 0.000 1.450 372 I CB -0.378 37.429 38.000 -0.322 0.000 1.315 372 I HN -0.231 nan 8.210 nan 0.000 0.460 373 H N 1.933 121.006 119.070 0.005 0.000 2.582 373 H HA 0.494 5.051 4.556 0.002 0.000 0.345 373 H C 0.083 175.381 175.328 -0.051 0.000 1.104 373 H CA -0.453 55.584 56.048 -0.017 0.000 1.390 373 H CB 1.060 30.821 29.762 -0.001 0.000 1.461 373 H HN 0.187 nan 8.280 nan 0.000 0.551 374 A N 2.530 125.402 122.820 0.086 0.000 2.249 374 A HA 0.444 4.765 4.320 0.002 0.000 0.281 374 A C 0.130 177.720 177.584 0.010 0.000 1.127 374 A CA -0.372 51.672 52.037 0.012 0.000 0.833 374 A CB 0.448 19.448 19.000 0.001 0.000 1.140 374 A HN 0.705 nan 8.150 nan 0.000 0.502 375 K N -0.206 120.183 120.400 -0.020 0.000 2.565 375 K HA 0.394 4.715 4.320 0.002 0.000 0.249 375 K C -1.286 175.290 176.600 -0.041 0.000 0.958 375 K CA -0.518 55.755 56.287 -0.022 0.000 0.806 375 K CB 1.279 33.766 32.500 -0.022 0.000 1.194 375 K HN 0.519 nan 8.250 nan 0.000 0.434 376 K N 3.050 123.428 120.400 -0.037 0.000 2.276 376 K HA 0.355 4.676 4.320 0.002 0.000 0.285 376 K C -1.430 175.127 176.600 -0.073 0.000 1.062 376 K CA -0.391 55.862 56.287 -0.056 0.000 0.918 376 K CB 1.195 33.672 32.500 -0.039 0.000 1.055 376 K HN 0.287 nan 8.250 nan 0.000 0.477 377 V N 5.109 124.946 119.914 -0.128 0.000 2.588 377 V HA 0.436 4.557 4.120 0.002 0.000 0.304 377 V C -0.806 175.194 176.094 -0.156 0.000 1.042 377 V CA -1.082 61.109 62.300 -0.181 0.000 0.877 377 V CB 1.978 33.556 31.823 -0.408 0.000 0.996 377 V HN 0.809 nan 8.190 nan 0.000 0.425 378 N N 4.309 122.895 118.700 -0.189 0.000 2.342 378 N HA 0.755 5.496 4.740 0.002 0.000 0.293 378 N C -0.970 174.454 175.510 -0.144 0.000 1.026 378 N CA -0.191 52.703 53.050 -0.260 0.000 0.857 378 N CB 2.599 40.800 38.487 -0.477 0.000 1.256 378 N HN 0.681 nan 8.380 nan 0.000 0.484 379 F N -1.541 118.448 119.950 0.065 0.000 2.711 379 F HA 0.688 5.216 4.527 0.002 0.000 0.313 379 F C -0.976 175.152 175.800 0.547 0.000 1.141 379 F CA -0.754 57.480 58.000 0.389 0.000 0.941 379 F CB 1.636 40.839 39.000 0.337 0.000 1.349 379 F HN 0.069 nan 8.300 nan 0.000 0.464 380 T N 1.763 116.811 114.554 0.822 0.000 2.991 380 T HA 0.654 5.005 4.350 0.002 0.000 0.303 380 T C -1.624 173.469 174.700 0.655 0.000 1.015 380 T CA -0.594 61.858 62.100 0.586 0.000 1.007 380 T CB 1.814 70.867 68.868 0.307 0.000 1.034 380 T HN 0.660 nan 8.240 nan 0.000 0.446 381 V N 3.231 123.511 119.914 0.611 0.000 2.789 381 V HA 0.644 4.765 4.120 0.002 0.000 0.311 381 V C -0.648 175.520 176.094 0.123 0.000 1.073 381 V CA -0.853 61.679 62.300 0.388 0.000 0.921 381 V CB 2.275 34.313 31.823 0.358 0.000 1.009 381 V HN 0.893 nan 8.190 nan 0.000 0.426 382 E N 2.080 122.278 120.200 -0.003 0.000 2.356 382 E HA 0.607 4.958 4.350 0.002 0.000 0.275 382 E C -1.728 174.813 176.600 -0.098 0.000 0.904 382 E CA -0.819 55.557 56.400 -0.040 0.000 0.757 382 E CB 3.020 32.748 29.700 0.047 0.000 1.232 382 E HN 0.379 nan 8.360 nan 0.000 0.442 383 V N 3.226 123.101 119.914 -0.066 0.000 2.350 383 V HA 0.263 4.384 4.120 0.002 0.000 0.276 383 V C -0.296 175.812 176.094 0.023 0.000 1.028 383 V CA -0.577 61.707 62.300 -0.027 0.000 0.860 383 V CB 0.487 32.328 31.823 0.030 0.000 0.990 383 V HN 0.471 nan 8.190 nan 0.000 0.453 384 L N 6.490 127.724 121.223 0.017 0.000 2.260 384 L HA 0.495 4.836 4.340 0.002 0.000 0.289 384 L C -0.206 176.687 176.870 0.039 0.000 1.057 384 L CA -0.188 54.665 54.840 0.021 0.000 0.811 384 L CB 0.748 42.813 42.059 0.010 0.000 1.184 384 L HN 0.413 nan 8.230 nan 0.000 0.429 385 L N 4.670 125.921 121.223 0.047 0.000 2.379 385 L HA 0.502 4.843 4.340 0.002 0.000 0.269 385 L C -2.199 174.680 176.870 0.015 0.000 1.084 385 L CA -2.018 52.863 54.840 0.068 0.000 0.802 385 L CB 1.114 43.231 42.059 0.097 0.000 1.175 385 L HN 0.299 nan 8.230 nan 0.000 0.448 386 P HA 0.077 nan 4.420 nan 0.000 0.278 386 P C -1.191 176.083 177.300 -0.044 0.000 1.238 386 P CA -0.399 62.694 63.100 -0.012 0.000 0.794 386 P CB 0.588 32.290 31.700 0.003 0.000 0.955 387 D N 1.642 122.028 120.400 -0.022 0.000 2.339 387 D HA 0.021 4.662 4.640 0.002 0.000 0.256 387 D C 0.980 177.271 176.300 -0.014 0.000 1.214 387 D CA 0.030 54.029 54.000 -0.002 0.000 0.877 387 D CB 0.578 41.447 40.800 0.116 0.000 1.111 387 D HN 0.147 nan 8.370 nan 0.000 0.478 388 K N 2.978 123.343 120.400 -0.059 0.000 2.032 388 K HA -0.198 4.123 4.320 0.002 0.000 0.209 388 K C 1.932 178.517 176.600 -0.024 0.000 1.048 388 K CA 1.350 57.595 56.287 -0.069 0.000 0.927 388 K CB -0.203 32.227 32.500 -0.116 0.000 0.712 388 K HN 0.540 nan 8.250 nan 0.000 0.441 389 A N 1.312 124.128 122.820 -0.006 0.000 1.940 389 A HA -0.185 4.136 4.320 0.002 0.000 0.219 389 A C 2.267 179.858 177.584 0.013 0.000 1.176 389 A CA 2.000 54.040 52.037 0.005 0.000 0.631 389 A CB -0.527 18.482 19.000 0.014 0.000 0.814 389 A HN 0.203 nan 8.150 nan 0.000 0.446 390 S N -0.498 115.218 115.700 0.027 0.000 2.368 390 S HA -0.144 4.327 4.470 0.002 0.000 0.224 390 S C 1.850 176.497 174.600 0.077 0.000 1.029 390 S CA 1.351 59.585 58.200 0.056 0.000 0.988 390 S CB -0.301 62.932 63.200 0.056 0.000 0.838 390 S HN 0.703 nan 8.310 nan 0.000 0.462 391 E N 0.885 121.115 120.200 0.051 0.000 2.038 391 E HA -0.175 4.176 4.350 0.002 0.000 0.195 391 E C 2.217 178.840 176.600 0.038 0.000 1.000 391 E CA 1.042 57.471 56.400 0.048 0.000 0.803 391 E CB -0.103 29.609 29.700 0.020 0.000 0.750 391 E HN 0.372 nan 8.360 nan 0.000 0.448 392 E N 1.065 121.278 120.200 0.022 0.000 2.051 392 E HA -0.109 4.242 4.350 0.002 0.000 0.192 392 E C 1.227 177.839 176.600 0.021 0.000 0.991 392 E CA 0.606 57.017 56.400 0.018 0.000 0.799 392 E CB -0.116 29.588 29.700 0.007 0.000 0.748 392 E HN 0.009 nan 8.360 nan 0.000 0.449 396 Q N -0.440 119.374 119.800 0.023 0.000 2.622 396 Q HA 0.563 4.904 4.340 0.002 0.000 0.208 396 Q C 0.671 176.684 176.000 0.022 0.000 0.911 396 Q CA 0.406 56.222 55.803 0.021 0.000 0.893 396 Q CB 0.703 29.452 28.738 0.019 0.000 1.124 396 Q HN 0.069 nan 8.270 nan 0.000 0.634 397 L N 0.000 121.235 121.223 0.020 0.000 2.949 397 L HA 0.000 4.341 4.340 0.002 0.000 0.249 397 L CA 0.000 nan 54.840 nan 0.000 0.813 397 L CB 0.000 nan 42.059 nan 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502