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 2o3i_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFELSPSDLE PLLQGACFFG SGGGGTXISA RHLAANFRKG DYYPTDKVRV DATA SEQUENCE VDVDEATDGD CVXVAYXGAP DAINQVQWPN GPVEAALAAR QRLESQGRKL DATA SEQUENCE AYVVAPESGA LGFVVASLVA AKLGLAVVDA DGAGRAVPSL PXLTYAAAGV DATA SEQUENCE PPTPAFLAGE SGLCVELGVR XPPPDXXXRE DISTVVEQXL RPILTNPQFG DATA SEQUENCE QFGGLAXWXX SPAQLGGALP VRGTLSRALK LGRALQDGKV KTAEAXLDFL DATA SEQUENCE RRELDIKGKL LFGPATLASP XXXXXXXXXX GKVVLEDGER RCTVLYQNES DATA SEQUENCE LLAWDSALSH PLATAPDAIS YFVEGEGQHV FSNGDLSGND HGLDPSVRGR DATA SEQUENCE KAAVIALPAA APLSEGLILQ SFADELAQLG YLGPYAPVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.695 177.584 0.185 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.097 19.000 0.161 0.000 0.831 3 F N 0.339 120.303 119.950 0.024 0.000 2.726 3 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 3 F C -0.811 175.010 175.800 0.035 0.000 1.140 3 F CA -0.384 57.630 58.000 0.024 0.000 0.964 3 F CB 0.856 39.864 39.000 0.013 0.000 1.399 3 F HN 0.291 nan 8.300 nan 0.000 0.491 4 E N 1.070 121.431 120.200 0.268 0.000 2.367 4 E HA 0.679 5.029 4.350 0.000 0.000 0.273 4 E C -2.012 174.731 176.600 0.238 0.000 0.903 4 E CA -1.042 55.439 56.400 0.135 0.000 0.764 4 E CB 2.896 32.655 29.700 0.098 0.000 1.252 4 E HN 0.743 nan 8.360 nan 0.000 0.446 5 L N 1.579 122.903 121.223 0.168 0.000 2.331 5 L HA 0.551 4.891 4.340 0.000 0.000 0.275 5 L C 0.038 177.022 176.870 0.190 0.000 1.022 5 L CA -0.812 54.140 54.840 0.188 0.000 0.812 5 L CB 1.884 44.039 42.059 0.159 0.000 1.257 5 L HN 0.796 nan 8.230 nan 0.000 0.435 6 S N 0.552 116.358 115.700 0.176 0.000 2.689 6 S HA 0.574 5.044 4.470 0.000 0.000 0.306 6 S C -2.310 172.415 174.600 0.208 0.000 1.104 6 S CA -1.446 56.850 58.200 0.160 0.000 0.973 6 S CB 2.068 65.318 63.200 0.083 0.000 1.121 6 S HN 0.308 nan 8.310 nan 0.000 0.523 7 P HA -0.131 nan 4.420 nan 0.000 0.216 7 P C 1.677 179.054 177.300 0.128 0.000 1.153 7 P CA 1.981 65.201 63.100 0.199 0.000 0.858 7 P CB -0.174 31.511 31.700 -0.026 0.000 0.789 8 S N -1.639 114.103 115.700 0.070 0.000 2.507 8 S HA -0.129 4.341 4.470 0.000 0.000 0.235 8 S C 1.431 176.065 174.600 0.057 0.000 0.988 8 S CA 1.142 59.372 58.200 0.049 0.000 0.944 8 S CB -1.001 62.216 63.200 0.029 0.000 0.762 8 S HN 0.100 nan 8.310 nan 0.000 0.526 9 D N 1.414 121.863 120.400 0.082 0.000 2.347 9 D HA 0.182 4.822 4.640 0.000 0.000 0.213 9 D C 1.748 178.093 176.300 0.075 0.000 0.985 9 D CA 0.307 54.353 54.000 0.077 0.000 0.879 9 D CB -0.115 40.745 40.800 0.101 0.000 0.919 9 D HN 0.415 nan 8.370 nan 0.000 0.526 10 L N 0.605 121.878 121.223 0.084 0.000 2.141 10 L HA -0.137 4.204 4.340 0.000 0.000 0.209 10 L C 2.413 179.312 176.870 0.050 0.000 1.094 10 L CA 0.886 55.766 54.840 0.068 0.000 0.763 10 L CB -0.220 41.878 42.059 0.066 0.000 0.908 10 L HN -0.061 nan 8.230 nan 0.000 0.437 11 E N 1.010 121.231 120.200 0.036 0.000 2.047 11 E HA -0.148 4.202 4.350 0.000 0.000 0.191 11 E C -0.576 176.030 176.600 0.009 0.000 0.987 11 E CA 1.380 57.787 56.400 0.012 0.000 0.799 11 E CB -1.070 28.629 29.700 -0.001 0.000 0.752 11 E HN 0.257 nan 8.360 nan 0.000 0.449 12 P HA -0.112 nan 4.420 nan 0.000 0.219 12 P C 1.665 178.988 177.300 0.039 0.000 1.150 12 P CA 0.828 63.935 63.100 0.012 0.000 0.814 12 P CB -0.001 31.705 31.700 0.009 0.000 0.787 13 L N 0.885 122.142 121.223 0.055 0.000 2.017 13 L HA -0.144 4.196 4.340 0.000 0.000 0.208 13 L C 2.328 179.275 176.870 0.129 0.000 1.073 13 L CA 1.772 56.660 54.840 0.081 0.000 0.745 13 L CB -1.698 40.408 42.059 0.079 0.000 0.894 13 L HN -0.125 nan 8.230 nan 0.000 0.432 14 L N -2.395 118.892 121.223 0.106 0.000 2.156 14 L HA -0.075 4.265 4.340 0.000 0.000 0.208 14 L C 2.256 179.179 176.870 0.087 0.000 1.095 14 L CA 1.387 56.295 54.840 0.114 0.000 0.770 14 L CB -1.455 40.642 42.059 0.063 0.000 0.914 14 L HN 0.266 nan 8.230 nan 0.000 0.439 15 Q N 1.070 120.896 119.800 0.042 0.000 2.020 15 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 15 Q C 2.317 178.351 176.000 0.056 0.000 0.982 15 Q CA 1.855 57.660 55.803 0.004 0.000 0.838 15 Q CB -0.641 28.073 28.738 -0.040 0.000 0.899 15 Q HN 0.725 nan 8.270 nan 0.000 0.423 16 G N 0.807 109.664 108.800 0.095 0.000 2.418 16 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 16 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 16 G C 1.548 176.629 174.900 0.303 0.000 1.158 16 G CA 1.008 46.203 45.100 0.158 0.000 0.771 16 G HN 0.426 nan 8.290 nan 0.000 0.545 17 A N -0.175 122.855 122.820 0.350 0.000 1.972 17 A HA -0.096 4.224 4.320 0.000 0.000 0.219 17 A C 2.557 180.325 177.584 0.307 0.000 1.169 17 A CA 1.783 54.096 52.037 0.461 0.000 0.635 17 A CB -1.124 18.195 19.000 0.531 0.000 0.810 17 A HN 0.527 nan 8.150 nan 0.000 0.446 18 C N -1.635 117.780 119.300 0.193 0.000 2.432 18 C HA -0.103 4.357 4.460 0.000 0.000 0.277 18 C C 2.386 177.439 174.990 0.105 0.000 1.249 18 C CA 1.262 60.350 59.018 0.118 0.000 1.725 18 C CB -1.494 26.282 27.740 0.059 0.000 2.028 18 C HN 0.651 nan 8.230 nan 0.000 0.477 19 F N 0.559 120.477 119.950 -0.054 0.000 2.171 19 F HA 0.041 4.568 4.527 0.000 0.000 0.300 19 F C 1.546 177.250 175.800 -0.159 0.000 1.090 19 F CA 1.571 59.479 58.000 -0.153 0.000 1.293 19 F CB -0.522 38.299 39.000 -0.298 0.000 1.013 19 F HN 0.218 nan 8.300 nan 0.000 0.486 20 F N 0.031 120.041 119.950 0.101 0.000 2.811 20 F HA 0.221 4.749 4.527 0.001 0.000 0.301 20 F C 2.331 178.128 175.800 -0.005 0.000 1.151 20 F CA 0.554 58.571 58.000 0.029 0.000 1.412 20 F CB -0.971 38.130 39.000 0.168 0.000 1.113 20 F HN 0.003 nan 8.300 nan 0.000 0.579 21 G N -1.410 107.455 108.800 0.109 0.000 2.985 21 G HA2 -0.046 3.914 3.960 0.000 0.000 0.209 21 G HA3 -0.046 3.914 3.960 0.000 0.000 0.209 21 G C 0.978 175.876 174.900 -0.002 0.000 1.165 21 G CA 0.591 45.733 45.100 0.070 0.000 0.776 21 G HN 0.203 nan 8.290 nan 0.000 0.541 22 S N -1.278 114.367 115.700 -0.093 0.000 3.614 22 S HA -0.088 4.383 4.470 0.000 0.000 0.360 22 S C 1.847 176.370 174.600 -0.128 0.000 1.023 22 S CA 1.460 59.576 58.200 -0.139 0.000 1.114 22 S CB -1.418 61.748 63.200 -0.056 0.000 0.907 22 S HN 2.242 nan 8.310 nan 0.000 0.470 23 G N -1.484 107.230 108.800 -0.144 0.000 2.284 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.247 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.247 23 G C 1.055 175.939 174.900 -0.027 0.000 1.012 23 G CA 0.807 45.844 45.100 -0.104 0.000 0.618 23 G HN 1.787 nan 8.290 nan 0.000 0.521 24 G N -2.005 106.796 108.800 0.002 0.000 3.039 24 G HA2 0.616 4.576 3.960 0.000 0.000 0.159 24 G HA3 0.616 4.576 3.960 0.000 0.000 0.159 24 G C 1.345 176.267 174.900 0.037 0.000 1.284 24 G CA 1.065 46.184 45.100 0.032 0.000 0.996 24 G HN 1.881 nan 8.290 nan 0.000 0.592 25 G N -2.138 106.688 108.800 0.043 0.000 2.141 25 G HA2 0.399 4.359 3.960 0.000 0.000 0.242 25 G HA3 0.399 4.359 3.960 0.000 0.000 0.242 25 G C 1.096 176.019 174.900 0.038 0.000 0.982 25 G CA 0.786 45.909 45.100 0.038 0.000 0.662 25 G HN 2.695 nan 8.290 nan 0.000 0.527 26 G N -1.657 107.166 108.800 0.038 0.000 2.719 26 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 26 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 26 G C 0.330 175.241 174.900 0.017 0.000 1.201 26 G CA 0.502 45.620 45.100 0.029 0.000 0.768 26 G HN 2.328 nan 8.290 nan 0.000 0.629 30 S N 2.138 117.675 115.700 -0.272 0.000 2.428 30 S HA 0.059 4.529 4.470 0.000 0.000 0.230 30 S C 1.943 176.496 174.600 -0.078 0.000 1.014 30 S CA 0.962 59.069 58.200 -0.155 0.000 0.957 30 S CB -0.132 63.011 63.200 -0.096 0.000 0.784 30 S HN 0.440 nan 8.310 nan 0.000 0.499 31 A N 2.227 125.003 122.820 -0.072 0.000 1.898 31 A HA 0.082 4.402 4.320 0.000 0.000 0.216 31 A C 2.397 179.964 177.584 -0.027 0.000 1.181 31 A CA 1.107 53.136 52.037 -0.014 0.000 0.620 31 A CB -0.527 18.474 19.000 0.002 0.000 0.819 31 A HN 0.547 nan 8.150 nan 0.000 0.442 32 R N -1.391 119.057 120.500 -0.087 0.000 2.090 32 R HA -0.066 4.274 4.340 0.000 0.000 0.228 32 R C 2.033 178.329 176.300 -0.008 0.000 1.110 32 R CA 1.411 57.470 56.100 -0.068 0.000 0.973 32 R CB -0.452 29.780 30.300 -0.114 0.000 0.869 32 R HN 0.768 nan 8.270 nan 0.000 0.440 33 H N 0.035 119.065 119.070 -0.066 0.000 2.352 33 H HA -0.110 4.446 4.556 0.000 0.000 0.299 33 H C 2.061 177.309 175.328 -0.134 0.000 1.097 33 H CA 1.147 57.136 56.048 -0.098 0.000 1.311 33 H CB 0.117 29.820 29.762 -0.100 0.000 1.377 33 H HN 0.114 nan 8.280 nan 0.000 0.504 34 L N -0.172 121.075 121.223 0.039 0.000 2.095 34 L HA -0.069 4.271 4.340 0.000 0.000 0.204 34 L C 2.830 179.671 176.870 -0.047 0.000 1.080 34 L CA 0.654 55.483 54.840 -0.019 0.000 0.759 34 L CB -0.296 41.805 42.059 0.070 0.000 0.914 34 L HN 0.288 nan 8.230 nan 0.000 0.439 35 A N 0.060 122.872 122.820 -0.014 0.000 1.969 35 A HA -0.113 4.207 4.320 0.000 0.000 0.218 35 A C 2.492 180.084 177.584 0.013 0.000 1.169 35 A CA 1.416 53.458 52.037 0.008 0.000 0.635 35 A CB -0.578 18.434 19.000 0.019 0.000 0.810 35 A HN 0.386 nan 8.150 nan 0.000 0.445 36 A N 0.183 122.987 122.820 -0.027 0.000 2.024 36 A HA -0.169 4.151 4.320 0.000 0.000 0.220 36 A C 1.656 179.191 177.584 -0.081 0.000 1.164 36 A CA 1.612 53.625 52.037 -0.040 0.000 0.643 36 A CB -0.424 18.552 19.000 -0.039 0.000 0.806 36 A HN 0.548 nan 8.150 nan 0.000 0.451 37 N N -1.586 117.004 118.700 -0.183 0.000 2.270 37 N HA 0.119 4.859 4.740 0.000 0.000 0.198 37 N C -0.404 175.121 175.510 0.024 0.000 1.117 37 N CA -0.153 52.726 53.050 -0.285 0.000 0.845 37 N CB 0.059 37.885 38.487 -1.102 0.000 0.980 37 N HN 0.571 nan 8.380 nan 0.000 0.486 38 F N 3.471 123.330 119.950 -0.151 0.000 2.438 38 F HA 0.189 4.716 4.527 0.000 0.000 0.360 38 F C 0.369 176.111 175.800 -0.096 0.000 1.118 38 F CA -0.751 57.084 58.000 -0.275 0.000 1.164 38 F CB 0.218 39.001 39.000 -0.362 0.000 1.131 38 F HN -0.025 nan 8.300 nan 0.000 0.527 39 R N 4.558 124.871 120.500 -0.311 0.000 2.728 39 R HA 0.236 4.577 4.340 0.000 0.000 0.259 39 R C -1.813 174.447 176.300 -0.066 0.000 1.057 39 R CA -1.275 54.642 56.100 -0.305 0.000 0.908 39 R CB 0.916 31.172 30.300 -0.072 0.000 1.259 39 R HN 0.528 nan 8.270 nan 0.000 0.472 40 K N 0.881 121.220 120.400 -0.103 0.000 2.489 40 K HA 0.346 4.666 4.320 0.000 0.000 0.278 40 K C -0.194 176.474 176.600 0.113 0.000 1.000 40 K CA 1.357 57.668 56.287 0.041 0.000 1.012 40 K CB 0.514 33.016 32.500 0.003 0.000 0.903 40 K HN 0.782 nan 8.250 nan 0.000 0.485 41 G N 2.571 111.470 108.800 0.165 0.000 2.393 41 G HA2 -0.100 3.860 3.960 0.000 0.000 0.264 41 G HA3 -0.100 3.860 3.960 0.000 0.000 0.264 41 G C -0.282 174.688 174.900 0.116 0.000 1.221 41 G CA -0.050 45.134 45.100 0.139 0.000 0.912 41 G HN 0.593 nan 8.290 nan 0.000 0.483 42 D N -1.208 119.243 120.400 0.085 0.000 2.078 42 D HA -0.090 4.550 4.640 0.000 0.000 0.193 42 D C 1.920 178.224 176.300 0.006 0.000 0.990 42 D CA 1.923 55.938 54.000 0.025 0.000 0.827 42 D CB -0.127 40.667 40.800 -0.011 0.000 0.975 42 D HN 0.275 nan 8.370 nan 0.000 0.451 43 Y N -0.594 119.625 120.300 -0.135 0.000 2.133 43 Y HA -0.055 4.495 4.550 0.000 0.000 0.287 43 Y C 0.216 175.985 175.900 -0.217 0.000 1.134 43 Y CA 1.360 59.296 58.100 -0.274 0.000 1.133 43 Y CB -0.138 38.018 38.460 -0.507 0.000 0.987 43 Y HN -0.038 nan 8.280 nan 0.000 0.502 44 Y N 1.984 122.522 120.300 0.395 0.000 2.434 44 Y HA 0.251 4.801 4.550 0.000 0.000 0.341 44 Y C -1.512 174.491 175.900 0.172 0.000 0.965 44 Y CA -2.684 55.616 58.100 0.333 0.000 1.205 44 Y CB 0.746 39.503 38.460 0.495 0.000 1.121 44 Y HN 0.095 nan 8.280 nan 0.000 0.507 45 P HA -0.088 nan 4.420 nan 0.000 0.234 45 P C 0.363 177.747 177.300 0.140 0.000 1.167 45 P CA 0.941 64.122 63.100 0.135 0.000 0.763 45 P CB 0.646 32.391 31.700 0.074 0.000 0.835 46 T N -1.252 113.425 114.554 0.205 0.000 2.900 46 T HA 0.299 4.649 4.350 0.000 0.000 0.303 46 T C -0.412 174.350 174.700 0.103 0.000 1.142 46 T CA -0.387 61.799 62.100 0.143 0.000 1.007 46 T CB 1.807 70.760 68.868 0.142 0.000 1.156 46 T HN -0.356 nan 8.240 nan 0.000 0.490 47 D N 1.360 121.749 120.400 -0.020 0.000 2.367 47 D HA 0.283 4.924 4.640 0.000 0.000 0.207 47 D C 0.004 176.286 176.300 -0.029 0.000 1.034 47 D CA 0.592 54.453 54.000 -0.231 0.000 0.861 47 D CB 0.449 41.144 40.800 -0.176 0.000 0.943 47 D HN 0.375 nan 8.370 nan 0.000 0.515 48 K N -0.096 120.375 120.400 0.118 0.000 2.221 48 K HA 0.535 4.855 4.320 0.000 0.000 0.258 48 K C -1.118 175.605 176.600 0.205 0.000 0.944 48 K CA -0.850 55.533 56.287 0.161 0.000 0.823 48 K CB 3.151 35.708 32.500 0.096 0.000 1.113 48 K HN -0.277 nan 8.250 nan 0.000 0.431 49 V N 3.207 123.229 119.914 0.180 0.000 2.357 49 V HA 0.288 4.408 4.120 0.000 0.000 0.284 49 V C -0.090 176.022 176.094 0.030 0.000 1.018 49 V CA -0.815 61.549 62.300 0.106 0.000 0.841 49 V CB 1.119 32.980 31.823 0.063 0.000 0.991 49 V HN 0.640 nan 8.190 nan 0.000 0.437 50 R N 3.790 124.298 120.500 0.013 0.000 2.347 50 R HA 0.514 4.855 4.340 0.000 0.000 0.304 50 R C -1.033 175.195 176.300 -0.119 0.000 1.072 50 R CA -0.070 56.006 56.100 -0.041 0.000 0.980 50 R CB 0.858 31.160 30.300 0.005 0.000 0.986 50 R HN 0.554 nan 8.270 nan 0.000 0.448 51 V N 6.430 126.152 119.914 -0.319 0.000 2.448 51 V HA 0.393 4.513 4.120 0.000 0.000 0.295 51 V C -0.264 175.576 176.094 -0.424 0.000 1.025 51 V CA -0.755 61.258 62.300 -0.478 0.000 0.859 51 V CB 1.477 32.660 31.823 -1.066 0.000 0.988 51 V HN 0.644 nan 8.190 nan 0.000 0.431 52 V N 0.566 120.356 119.914 -0.205 0.000 2.919 52 V HA 0.695 4.815 4.120 0.000 0.000 0.316 52 V C -0.393 175.637 176.094 -0.106 0.000 1.077 52 V CA -0.799 61.426 62.300 -0.126 0.000 0.977 52 V CB 2.126 33.914 31.823 -0.059 0.000 1.039 52 V HN 0.731 nan 8.190 nan 0.000 0.441 53 D N 1.245 121.607 120.400 -0.063 0.000 2.329 53 D HA 0.311 4.951 4.640 0.000 0.000 0.246 53 D C 1.342 177.587 176.300 -0.092 0.000 1.111 53 D CA -0.276 53.699 54.000 -0.042 0.000 0.941 53 D CB 2.356 43.153 40.800 -0.005 0.000 1.169 53 D HN 0.411 nan 8.370 nan 0.000 0.441 54 V N 1.338 121.205 119.914 -0.078 0.000 2.317 54 V HA -0.262 3.858 4.120 0.000 0.000 0.251 54 V C 1.571 177.599 176.094 -0.110 0.000 1.065 54 V CA 1.765 64.003 62.300 -0.103 0.000 1.049 54 V CB -0.345 31.437 31.823 -0.068 0.000 0.651 54 V HN 0.527 nan 8.190 nan 0.000 0.450 55 D N -0.572 119.785 120.400 -0.071 0.000 2.371 55 D HA -0.088 4.552 4.640 0.000 0.000 0.221 55 D C 1.950 178.216 176.300 -0.057 0.000 0.986 55 D CA 0.705 54.672 54.000 -0.055 0.000 0.899 55 D CB 0.068 40.849 40.800 -0.031 0.000 0.902 55 D HN 0.633 nan 8.370 nan 0.000 0.530 56 E N 0.204 120.354 120.200 -0.083 0.000 2.389 56 E HA 0.157 4.507 4.350 0.000 0.000 0.199 56 E C 0.818 177.343 176.600 -0.125 0.000 0.978 56 E CA -0.116 56.245 56.400 -0.065 0.000 0.912 56 E CB 0.497 30.173 29.700 -0.040 0.000 0.907 56 E HN 0.012 nan 8.360 nan 0.000 0.494 57 A N 2.017 124.642 122.820 -0.324 0.000 3.030 57 A HA 0.062 4.383 4.320 0.000 0.000 0.273 57 A C 1.078 178.483 177.584 -0.299 0.000 1.841 57 A CA 0.284 51.836 52.037 -0.808 0.000 1.479 57 A CB -0.955 17.402 19.000 -1.070 0.000 1.048 57 A HN 0.228 nan 8.150 nan 0.000 0.612 58 T N -3.450 111.123 114.554 0.033 0.000 3.004 58 T HA 0.106 4.456 4.350 0.000 0.000 0.266 58 T C 0.224 175.041 174.700 0.194 0.000 0.986 58 T CA 0.223 62.389 62.100 0.110 0.000 0.902 58 T CB 0.091 68.990 68.868 0.052 0.000 1.118 58 T HN 0.358 nan 8.240 nan 0.000 0.522 59 D N 2.017 122.597 120.400 0.299 0.000 2.434 59 D HA 0.460 5.101 4.640 0.000 0.000 0.232 59 D C 0.947 177.304 176.300 0.095 0.000 1.166 59 D CA 0.409 54.504 54.000 0.159 0.000 0.830 59 D CB 0.409 41.270 40.800 0.102 0.000 0.960 59 D HN 0.729 nan 8.370 nan 0.000 0.497 60 G N 0.037 108.953 108.800 0.192 0.000 2.337 60 G HA2 0.009 3.970 3.960 0.000 0.000 0.298 60 G HA3 0.009 3.970 3.960 0.000 0.000 0.298 60 G C -1.688 173.339 174.900 0.211 0.000 1.335 60 G CA -0.912 44.245 45.100 0.094 0.000 0.875 60 G HN -0.136 nan 8.290 nan 0.000 0.579 61 D N -1.114 119.363 120.400 0.128 0.000 2.329 61 D HA 0.567 5.207 4.640 0.000 0.000 0.246 61 D C -0.100 176.333 176.300 0.222 0.000 1.111 61 D CA 0.075 54.173 54.000 0.163 0.000 0.941 61 D CB 1.716 42.577 40.800 0.101 0.000 1.169 61 D HN 0.563 nan 8.370 nan 0.000 0.441 62 C N 0.968 120.400 119.300 0.219 0.000 2.667 62 C HA 0.815 5.275 4.460 0.000 0.000 0.323 62 C C -0.552 174.532 174.990 0.156 0.000 1.214 62 C CA -0.092 59.061 59.018 0.225 0.000 1.721 62 C CB 0.733 28.606 27.740 0.222 0.000 2.275 62 C HN 0.385 nan 8.230 nan 0.000 0.491 66 A N 4.280 127.087 122.820 -0.022 0.000 2.438 66 A HA 0.837 5.158 4.320 0.000 0.000 0.301 66 A C -2.121 175.457 177.584 -0.010 0.000 1.101 66 A CA -0.392 51.645 52.037 -0.000 0.000 0.621 66 A CB 0.804 19.830 19.000 0.042 0.000 1.350 66 A HN 1.206 nan 8.150 nan 0.000 0.496 70 A N 0.432 123.306 122.820 0.091 0.000 2.454 70 A HA 0.618 4.938 4.320 0.000 0.000 0.260 70 A C -1.028 176.551 177.584 -0.009 0.000 1.106 70 A CA -0.538 51.526 52.037 0.044 0.000 0.780 70 A CB 0.418 19.447 19.000 0.049 0.000 1.044 70 A HN 0.291 nan 8.150 nan 0.000 0.498 71 P HA -0.147 nan 4.420 nan 0.000 0.216 71 P C 0.467 177.714 177.300 -0.089 0.000 1.150 71 P CA 1.441 64.509 63.100 -0.053 0.000 0.837 71 P CB 0.189 31.880 31.700 -0.015 0.000 0.786 72 D N -0.716 119.649 120.400 -0.057 0.000 2.133 72 D HA -0.182 4.459 4.640 0.000 0.000 0.195 72 D C 1.986 178.211 176.300 -0.125 0.000 0.997 72 D CA 1.789 55.752 54.000 -0.061 0.000 0.840 72 D CB -0.765 40.020 40.800 -0.025 0.000 0.947 72 D HN 0.089 nan 8.370 nan 0.000 0.452 73 A N -0.021 122.691 122.820 -0.180 0.000 1.930 73 A HA -0.015 4.305 4.320 0.000 0.000 0.215 73 A C 2.225 179.373 177.584 -0.726 0.000 1.176 73 A CA 0.561 52.379 52.037 -0.366 0.000 0.632 73 A CB -0.504 18.347 19.000 -0.248 0.000 0.819 73 A HN 0.194 nan 8.150 nan 0.000 0.445 74 I N 0.322 120.507 120.570 -0.642 0.000 2.493 74 I HA -0.198 3.972 4.170 0.000 0.000 0.254 74 I C 1.453 177.337 176.117 -0.387 0.000 1.160 74 I CA 0.728 61.619 61.300 -0.682 0.000 1.445 74 I CB -0.404 37.326 38.000 -0.451 0.000 1.086 74 I HN 0.269 nan 8.210 nan 0.000 0.433 75 N N 0.935 119.503 118.700 -0.220 0.000 2.609 75 N HA -0.129 4.611 4.740 0.000 0.000 0.190 75 N C 1.423 176.946 175.510 0.021 0.000 1.157 75 N CA 0.857 53.883 53.050 -0.040 0.000 0.918 75 N CB 0.066 38.544 38.487 -0.015 0.000 0.978 75 N HN 0.589 nan 8.380 nan 0.000 0.448 76 Q N -0.366 119.340 119.800 -0.157 0.000 2.352 76 Q HA 0.162 4.502 4.340 0.000 0.000 0.212 76 Q C 0.124 176.026 176.000 -0.164 0.000 0.888 76 Q CA -0.049 55.656 55.803 -0.163 0.000 0.934 76 Q CB 0.984 29.629 28.738 -0.155 0.000 1.093 76 Q HN 0.013 nan 8.270 nan 0.000 0.523 77 V N 2.060 121.863 119.914 -0.185 0.000 2.740 77 V HA -0.062 4.058 4.120 0.000 0.000 0.303 77 V C 0.922 176.981 176.094 -0.058 0.000 1.054 77 V CA 0.506 62.760 62.300 -0.076 0.000 1.106 77 V CB 1.198 32.959 31.823 -0.104 0.000 0.957 77 V HN 0.300 nan 8.190 nan 0.000 0.486 78 Q N 1.866 121.646 119.800 -0.033 0.000 2.471 78 Q HA 0.143 4.483 4.340 0.000 0.000 0.241 78 Q C -0.458 175.240 176.000 -0.503 0.000 0.886 78 Q CA 0.709 56.343 55.803 -0.283 0.000 0.953 78 Q CB 0.854 29.419 28.738 -0.289 0.000 1.108 78 Q HN 0.799 nan 8.270 nan 0.000 0.575 79 W N 2.210 123.524 121.300 0.024 0.000 2.819 79 W HA 0.403 5.063 4.660 0.000 0.000 0.337 79 W C -2.079 174.546 176.519 0.177 0.000 1.077 79 W CA -2.001 55.318 57.345 -0.044 0.000 1.226 79 W CB 0.913 30.119 29.460 -0.423 0.000 1.419 79 W HN -0.171 nan 8.180 nan 0.000 0.502 80 P HA 0.049 nan 4.420 nan 0.000 0.218 80 P C 0.255 177.750 177.300 0.324 0.000 1.793 80 P CA 0.100 63.441 63.100 0.401 0.000 0.941 80 P CB 0.143 32.007 31.700 0.274 0.000 1.919 81 N N 1.381 120.312 118.700 0.384 0.000 2.104 81 N HA -0.147 4.593 4.740 0.000 0.000 0.190 81 N C 2.171 177.770 175.510 0.147 0.000 1.024 81 N CA 1.924 55.139 53.050 0.274 0.000 0.853 81 N CB -1.015 37.623 38.487 0.252 0.000 1.008 81 N HN 0.302 nan 8.380 nan 0.000 0.424 82 G N 1.578 110.473 108.800 0.159 0.000 2.480 82 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 82 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 82 G C -0.739 174.132 174.900 -0.048 0.000 1.200 82 G CA 0.708 45.846 45.100 0.064 0.000 0.782 82 G HN 0.340 nan 8.290 nan 0.000 0.554 83 P HA -0.035 nan 4.420 nan 0.000 0.215 83 P C 2.175 179.437 177.300 -0.063 0.000 1.153 83 P CA 0.804 63.794 63.100 -0.183 0.000 0.853 83 P CB -0.090 31.415 31.700 -0.326 0.000 0.788 84 V N -0.065 119.839 119.914 -0.016 0.000 2.295 84 V HA -0.243 3.877 4.120 0.000 0.000 0.246 84 V C 2.492 178.565 176.094 -0.035 0.000 1.049 84 V CA 2.071 64.371 62.300 -0.000 0.000 1.024 84 V CB -1.096 30.748 31.823 0.035 0.000 0.648 84 V HN 0.106 nan 8.190 nan 0.000 0.447 85 E N 0.258 120.442 120.200 -0.026 0.000 2.106 85 E HA -0.132 4.219 4.350 0.000 0.000 0.192 85 E C 2.131 178.690 176.600 -0.069 0.000 0.984 85 E CA 1.408 57.779 56.400 -0.048 0.000 0.806 85 E CB -0.416 29.269 29.700 -0.025 0.000 0.750 85 E HN 0.542 nan 8.360 nan 0.000 0.458 86 A N 0.550 123.347 122.820 -0.037 0.000 1.898 86 A HA -0.005 4.316 4.320 0.000 0.000 0.216 86 A C 2.395 179.928 177.584 -0.085 0.000 1.181 86 A CA 1.789 53.815 52.037 -0.019 0.000 0.620 86 A CB -0.892 18.137 19.000 0.048 0.000 0.819 86 A HN 0.343 nan 8.150 nan 0.000 0.442 87 A N -0.510 122.274 122.820 -0.059 0.000 1.972 87 A HA 0.015 4.336 4.320 0.000 0.000 0.219 87 A C 2.131 179.643 177.584 -0.119 0.000 1.169 87 A CA 1.347 53.349 52.037 -0.059 0.000 0.635 87 A CB -0.508 18.477 19.000 -0.026 0.000 0.810 87 A HN 0.467 nan 8.150 nan 0.000 0.446 88 L N -1.038 120.103 121.223 -0.136 0.000 2.156 88 L HA -0.145 4.195 4.340 0.000 0.000 0.208 88 L C 3.054 179.778 176.870 -0.243 0.000 1.095 88 L CA 0.864 55.611 54.840 -0.154 0.000 0.770 88 L CB -0.394 41.588 42.059 -0.128 0.000 0.914 88 L HN 0.448 nan 8.230 nan 0.000 0.439 89 A N -0.078 122.520 122.820 -0.370 0.000 1.898 89 A HA -0.158 4.162 4.320 0.000 0.000 0.216 89 A C 2.495 179.577 177.584 -0.836 0.000 1.181 89 A CA 1.624 53.275 52.037 -0.643 0.000 0.620 89 A CB -0.648 17.811 19.000 -0.901 0.000 0.819 89 A HN 0.394 nan 8.150 nan 0.000 0.442 90 A N -0.237 122.144 122.820 -0.731 0.000 1.933 90 A HA -0.153 4.167 4.320 0.000 0.000 0.218 90 A C 2.249 179.748 177.584 -0.142 0.000 1.175 90 A CA 1.720 53.565 52.037 -0.320 0.000 0.628 90 A CB -0.480 18.521 19.000 0.002 0.000 0.814 90 A HN 0.582 nan 8.150 nan 0.000 0.444 91 R N -0.434 119.978 120.500 -0.146 0.000 2.075 91 R HA -0.176 4.165 4.340 0.000 0.000 0.232 91 R C 2.375 178.620 176.300 -0.092 0.000 1.126 91 R CA 1.742 57.787 56.100 -0.091 0.000 0.963 91 R CB -0.359 29.888 30.300 -0.088 0.000 0.858 91 R HN 0.697 nan 8.270 nan 0.000 0.435 92 Q N 0.143 119.863 119.800 -0.134 0.000 2.084 92 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 92 Q C 2.122 178.078 176.000 -0.072 0.000 0.978 92 Q CA 1.741 57.480 55.803 -0.106 0.000 0.844 92 Q CB -0.053 28.606 28.738 -0.131 0.000 0.898 92 Q HN 0.128 nan 8.270 nan 0.000 0.426 93 R N 0.456 120.907 120.500 -0.082 0.000 2.081 93 R HA -0.078 4.262 4.340 0.000 0.000 0.235 93 R C 2.110 178.423 176.300 0.022 0.000 1.131 93 R CA 1.479 57.581 56.100 0.004 0.000 0.960 93 R CB -0.651 29.709 30.300 0.100 0.000 0.856 93 R HN 0.386 nan 8.270 nan 0.000 0.436 94 L N 0.147 121.378 121.223 0.013 0.000 2.083 94 L HA -0.104 4.237 4.340 0.000 0.000 0.209 94 L C 2.860 179.733 176.870 0.006 0.000 1.083 94 L CA 1.865 56.718 54.840 0.021 0.000 0.752 94 L CB -0.849 41.223 42.059 0.020 0.000 0.899 94 L HN 0.532 nan 8.230 nan 0.000 0.433 95 E N 0.188 120.381 120.200 -0.012 0.000 2.110 95 E HA -0.242 4.109 4.350 0.000 0.000 0.193 95 E C 2.239 178.835 176.600 -0.007 0.000 0.988 95 E CA 1.498 57.889 56.400 -0.015 0.000 0.804 95 E CB -0.874 28.809 29.700 -0.029 0.000 0.745 95 E HN 0.644 nan 8.360 nan 0.000 0.458 96 S N -0.062 115.635 115.700 -0.005 0.000 2.474 96 S HA -0.148 4.322 4.470 0.000 0.000 0.235 96 S C 1.737 176.343 174.600 0.009 0.000 0.997 96 S CA 1.266 59.466 58.200 0.001 0.000 0.949 96 S CB -0.090 63.113 63.200 0.004 0.000 0.766 96 S HN 0.644 nan 8.310 nan 0.000 0.517 97 Q N 0.486 120.295 119.800 0.015 0.000 2.204 97 Q HA 0.373 4.714 4.340 0.000 0.000 0.209 97 Q C 0.922 176.932 176.000 0.016 0.000 0.861 97 Q CA 0.091 55.906 55.803 0.020 0.000 0.971 97 Q CB 0.358 29.114 28.738 0.030 0.000 1.095 97 Q HN 0.712 nan 8.270 nan 0.000 0.486 98 G N 1.772 110.578 108.800 0.010 0.000 2.160 98 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 98 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 98 G C -0.062 174.844 174.900 0.010 0.000 1.008 98 G CA 0.174 45.279 45.100 0.008 0.000 0.724 98 G HN 0.245 nan 8.290 nan 0.000 0.514 99 R N -0.793 119.713 120.500 0.011 0.000 2.888 99 R HA 0.777 5.118 4.340 0.000 0.000 0.266 99 R C -0.113 176.188 176.300 0.002 0.000 1.020 99 R CA -0.227 55.881 56.100 0.013 0.000 0.963 99 R CB 1.377 31.693 30.300 0.026 0.000 1.197 99 R HN 0.378 nan 8.270 nan 0.000 0.481 100 K N 1.983 122.382 120.400 -0.002 0.000 2.274 100 K HA 0.311 4.632 4.320 0.000 0.000 0.262 100 K C -0.586 175.994 176.600 -0.033 0.000 0.961 100 K CA -0.625 55.647 56.287 -0.025 0.000 0.833 100 K CB 1.208 33.685 32.500 -0.038 0.000 1.102 100 K HN 0.526 nan 8.250 nan 0.000 0.436 101 L N 2.617 123.813 121.223 -0.044 0.000 2.313 101 L HA 0.530 4.870 4.340 0.000 0.000 0.282 101 L C 0.678 177.471 176.870 -0.129 0.000 1.092 101 L CA 0.365 55.177 54.840 -0.047 0.000 0.831 101 L CB 1.255 43.294 42.059 -0.034 0.000 1.159 101 L HN 0.906 nan 8.230 nan 0.000 0.442 102 A N 5.099 127.779 122.820 -0.233 0.000 2.427 102 A HA 0.285 4.606 4.320 0.000 0.000 0.225 102 A C -0.465 176.664 177.584 -0.758 0.000 1.257 102 A CA -0.042 51.660 52.037 -0.559 0.000 0.985 102 A CB 0.403 18.901 19.000 -0.838 0.000 1.136 102 A HN 0.674 nan 8.150 nan 0.000 0.538 103 Y N -0.939 119.375 120.300 0.024 0.000 2.524 103 Y HA 0.557 5.108 4.550 0.000 0.000 0.347 103 Y C -0.184 175.739 175.900 0.039 0.000 1.005 103 Y CA -1.297 56.820 58.100 0.029 0.000 1.025 103 Y CB 2.143 40.623 38.460 0.033 0.000 1.275 103 Y HN 0.128 nan 8.280 nan 0.000 0.460 104 V N -0.150 119.890 119.914 0.209 0.000 3.046 104 V HA 0.929 5.049 4.120 0.000 0.000 0.316 104 V C -1.178 175.008 176.094 0.153 0.000 1.104 104 V CA -1.040 61.345 62.300 0.142 0.000 1.006 104 V CB 1.795 33.676 31.823 0.096 0.000 1.058 104 V HN 0.640 nan 8.190 nan 0.000 0.440 105 V N 1.012 121.007 119.914 0.135 0.000 2.891 105 V HA 0.838 4.958 4.120 0.000 0.000 0.304 105 V C 0.233 176.410 176.094 0.138 0.000 1.171 105 V CA 0.107 62.504 62.300 0.162 0.000 0.943 105 V CB 1.755 33.699 31.823 0.202 0.000 1.037 105 V HN 1.868 nan 8.190 nan 0.000 0.427 106 A N 8.106 131.005 122.820 0.131 0.000 2.445 106 A HA 0.583 4.903 4.320 0.000 0.000 0.242 106 A C -1.415 176.223 177.584 0.090 0.000 1.075 106 A CA -0.390 51.657 52.037 0.016 0.000 0.777 106 A CB 0.225 19.071 19.000 -0.256 0.000 1.013 106 A HN 0.796 nan 8.150 nan 0.000 0.493 107 P HA -0.045 nan 4.420 nan 0.000 0.220 107 P C 0.130 177.559 177.300 0.214 0.000 1.152 107 P CA 1.355 64.596 63.100 0.234 0.000 0.812 107 P CB 0.173 31.977 31.700 0.174 0.000 0.792 108 E N -1.903 118.306 120.200 0.015 0.000 2.456 108 E HA 0.490 4.841 4.350 0.000 0.000 0.278 108 E C -1.141 175.318 176.600 -0.234 0.000 1.034 108 E CA -1.028 55.352 56.400 -0.034 0.000 0.846 108 E CB 0.385 30.100 29.700 0.026 0.000 1.460 108 E HN -0.375 nan 8.360 nan 0.000 0.463 109 S N -0.556 115.082 115.700 -0.103 0.000 2.452 109 S HA 0.745 5.215 4.470 0.000 0.000 0.284 109 S C -0.279 174.331 174.600 0.017 0.000 1.171 109 S CA 0.186 58.354 58.200 -0.053 0.000 1.064 109 S CB 0.894 64.237 63.200 0.238 0.000 0.967 109 S HN 0.703 nan 8.310 nan 0.000 0.484 110 G N 0.804 109.605 108.800 0.001 0.000 2.387 110 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 110 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 110 G C 0.366 175.329 174.900 0.105 0.000 1.509 110 G CA -0.153 44.991 45.100 0.073 0.000 0.806 110 G HN 0.664 nan 8.290 nan 0.000 0.546 111 A N -0.271 122.613 122.820 0.107 0.000 1.927 111 A HA -0.034 4.287 4.320 0.000 0.000 0.220 111 A C 2.323 179.963 177.584 0.094 0.000 1.185 111 A CA 2.139 54.238 52.037 0.103 0.000 0.639 111 A CB -0.492 18.540 19.000 0.052 0.000 0.820 111 A HN 0.678 nan 8.150 nan 0.000 0.451 112 L N -1.497 119.766 121.223 0.066 0.000 2.102 112 L HA -0.002 4.339 4.340 0.000 0.000 0.202 112 L C 2.854 179.765 176.870 0.068 0.000 1.076 112 L CA 0.815 55.704 54.840 0.081 0.000 0.761 112 L CB -0.919 41.197 42.059 0.095 0.000 0.921 112 L HN 0.510 nan 8.230 nan 0.000 0.444 113 G N 0.542 109.332 108.800 -0.016 0.000 2.631 113 G HA2 -0.350 3.610 3.960 0.000 0.000 0.219 113 G HA3 -0.350 3.610 3.960 0.000 0.000 0.219 113 G C 1.273 176.104 174.900 -0.115 0.000 1.214 113 G CA 1.234 46.252 45.100 -0.136 0.000 0.785 113 G HN 0.209 nan 8.290 nan 0.000 0.596 114 F N 0.498 120.501 119.950 0.089 0.000 2.186 114 F HA 0.009 4.536 4.527 0.001 0.000 0.299 114 F C 2.908 178.735 175.800 0.043 0.000 1.090 114 F CA 0.570 58.614 58.000 0.073 0.000 1.307 114 F CB -0.867 38.185 39.000 0.086 0.000 1.019 114 F HN -0.008 nan 8.300 nan 0.000 0.489 115 V N -0.504 119.533 119.914 0.205 0.000 2.255 115 V HA -0.280 3.840 4.120 0.000 0.000 0.247 115 V C 2.387 178.517 176.094 0.061 0.000 1.051 115 V CA 1.675 64.033 62.300 0.098 0.000 1.018 115 V CB -0.961 30.912 31.823 0.084 0.000 0.641 115 V HN 0.159 nan 8.190 nan 0.000 0.445 116 V N 0.308 120.278 119.914 0.093 0.000 2.255 116 V HA -0.313 3.807 4.120 0.000 0.000 0.247 116 V C 2.750 178.877 176.094 0.054 0.000 1.051 116 V CA 2.277 64.627 62.300 0.083 0.000 1.018 116 V CB -1.247 30.628 31.823 0.088 0.000 0.641 116 V HN 0.577 nan 8.190 nan 0.000 0.445 117 A N -0.535 122.325 122.820 0.066 0.000 1.908 117 A HA -0.245 4.075 4.320 0.000 0.000 0.218 117 A C 2.477 180.096 177.584 0.058 0.000 1.181 117 A CA 2.458 54.539 52.037 0.073 0.000 0.627 117 A CB -0.781 18.288 19.000 0.115 0.000 0.818 117 A HN 0.527 nan 8.150 nan 0.000 0.445 118 S N -0.135 115.589 115.700 0.040 0.000 2.356 118 S HA -0.097 4.374 4.470 0.000 0.000 0.223 118 S C 1.830 176.350 174.600 -0.133 0.000 1.032 118 S CA 1.504 59.679 58.200 -0.041 0.000 1.005 118 S CB -0.473 62.680 63.200 -0.078 0.000 0.867 118 S HN 0.516 nan 8.310 nan 0.000 0.449 119 L N 1.013 122.148 121.223 -0.146 0.000 2.083 119 L HA -0.072 4.268 4.340 0.000 0.000 0.209 119 L C 2.324 179.300 176.870 0.177 0.000 1.083 119 L CA 0.814 55.599 54.840 -0.092 0.000 0.752 119 L CB -0.712 41.376 42.059 0.047 0.000 0.899 119 L HN 0.203 nan 8.230 nan 0.000 0.433 120 V N 0.131 120.117 119.914 0.121 0.000 2.358 120 V HA -0.261 3.859 4.120 0.000 0.000 0.246 120 V C 2.772 178.924 176.094 0.096 0.000 1.047 120 V CA 1.765 64.134 62.300 0.115 0.000 1.035 120 V CB -0.803 31.055 31.823 0.059 0.000 0.658 120 V HN 0.466 nan 8.190 nan 0.000 0.452 121 A N 0.094 122.957 122.820 0.072 0.000 1.902 121 A HA -0.132 4.189 4.320 0.000 0.000 0.217 121 A C 2.434 180.073 177.584 0.093 0.000 1.181 121 A CA 2.123 54.199 52.037 0.064 0.000 0.623 121 A CB -0.831 18.202 19.000 0.055 0.000 0.818 121 A HN 0.568 nan 8.150 nan 0.000 0.443 122 A N -0.243 122.653 122.820 0.127 0.000 1.933 122 A HA -0.169 4.151 4.320 0.000 0.000 0.218 122 A C 2.074 179.832 177.584 0.290 0.000 1.175 122 A CA 2.394 54.570 52.037 0.231 0.000 0.628 122 A CB -0.379 18.799 19.000 0.297 0.000 0.814 122 A HN 0.469 nan 8.150 nan 0.000 0.444 123 K N -0.117 120.464 120.400 0.301 0.000 2.103 123 K HA 0.083 4.404 4.320 0.000 0.000 0.204 123 K C 1.349 177.974 176.600 0.043 0.000 1.052 123 K CA 1.323 57.716 56.287 0.177 0.000 0.945 123 K CB -0.327 32.240 32.500 0.113 0.000 0.722 123 K HN 0.452 nan 8.250 nan 0.000 0.443 124 L N -1.045 120.203 121.223 0.041 0.000 2.640 124 L HA 0.318 4.658 4.340 0.000 0.000 0.230 124 L C 0.705 177.572 176.870 -0.004 0.000 1.123 124 L CA 0.177 55.014 54.840 -0.005 0.000 0.900 124 L CB 0.194 42.241 42.059 -0.019 0.000 1.146 124 L HN 0.453 nan 8.230 nan 0.000 0.484 125 G N 1.321 110.136 108.800 0.025 0.000 2.212 125 G HA2 -0.240 3.721 3.960 0.000 0.000 0.255 125 G HA3 -0.240 3.721 3.960 0.000 0.000 0.255 125 G C -0.083 174.805 174.900 -0.019 0.000 1.062 125 G CA 0.112 45.220 45.100 0.012 0.000 0.815 125 G HN 0.234 nan 8.290 nan 0.000 0.497 126 L N -0.931 120.285 121.223 -0.011 0.000 2.347 126 L HA 0.937 5.278 4.340 0.000 0.000 0.268 126 L C 0.705 177.576 176.870 0.002 0.000 1.019 126 L CA -0.862 53.949 54.840 -0.048 0.000 0.806 126 L CB 1.659 43.696 42.059 -0.036 0.000 1.339 126 L HN 0.335 nan 8.230 nan 0.000 0.463 127 A N 0.305 123.145 122.820 0.033 0.000 2.350 127 A HA 0.636 4.957 4.320 0.000 0.000 0.324 127 A C -0.946 176.759 177.584 0.202 0.000 1.118 127 A CA -0.502 51.619 52.037 0.140 0.000 0.783 127 A CB 1.754 20.908 19.000 0.257 0.000 1.236 127 A HN 0.397 nan 8.150 nan 0.000 0.457 128 V N 3.568 123.544 119.914 0.105 0.000 2.509 128 V HA 0.498 4.618 4.120 0.000 0.000 0.284 128 V C -0.111 176.019 176.094 0.061 0.000 1.047 128 V CA -0.274 62.086 62.300 0.101 0.000 0.952 128 V CB 1.388 33.257 31.823 0.077 0.000 0.988 128 V HN 0.698 nan 8.190 nan 0.000 0.469 129 V N 5.575 125.538 119.914 0.081 0.000 2.583 129 V HA 0.207 4.327 4.120 0.000 0.000 0.287 129 V C 0.420 176.548 176.094 0.057 0.000 1.051 129 V CA -0.333 61.980 62.300 0.022 0.000 1.010 129 V CB 1.391 33.223 31.823 0.016 0.000 0.988 129 V HN 0.979 nan 8.190 nan 0.000 0.478 130 D N 3.917 124.325 120.400 0.012 0.000 2.545 130 D HA 0.528 5.168 4.640 0.000 0.000 0.227 130 D C 0.024 176.368 176.300 0.073 0.000 1.150 130 D CA 0.745 54.775 54.000 0.049 0.000 1.046 130 D CB -0.053 40.794 40.800 0.078 0.000 1.098 130 D HN 0.859 nan 8.370 nan 0.000 0.502 131 A N 2.668 125.579 122.820 0.152 0.000 2.415 131 A HA 0.589 4.910 4.320 0.000 0.000 0.294 131 A C -1.610 176.117 177.584 0.237 0.000 1.019 131 A CA -0.535 51.588 52.037 0.144 0.000 0.603 131 A CB 0.728 19.758 19.000 0.050 0.000 1.382 131 A HN 0.477 nan 8.150 nan 0.000 0.483 132 D N -2.742 117.736 120.400 0.130 0.000 2.725 132 D HA 0.461 5.101 4.640 0.000 0.000 0.292 132 D C 0.721 176.971 176.300 -0.083 0.000 1.288 132 D CA 0.130 54.191 54.000 0.102 0.000 0.784 132 D CB 0.445 41.295 40.800 0.083 0.000 1.308 132 D HN 1.108 nan 8.370 nan 0.000 0.429 133 G N -1.220 107.511 108.800 -0.115 0.000 2.708 133 G HA2 0.280 4.241 3.960 0.000 0.000 0.210 133 G HA3 0.280 4.241 3.960 0.000 0.000 0.210 133 G C 0.801 175.598 174.900 -0.172 0.000 1.141 133 G CA 0.776 45.656 45.100 -0.366 0.000 0.788 133 G HN 0.923 nan 8.290 nan 0.000 0.531 134 A N -2.586 120.200 122.820 -0.056 0.000 2.233 134 A HA 0.500 4.821 4.320 0.000 0.000 0.163 134 A C 1.711 179.301 177.584 0.010 0.000 1.845 134 A CA 0.999 53.036 52.037 -0.001 0.000 1.390 134 A CB -0.355 18.691 19.000 0.078 0.000 1.601 134 A HN 1.598 nan 8.150 nan 0.000 0.398 135 G N 0.001 108.816 108.800 0.025 0.000 2.176 135 G HA2 -0.203 3.758 3.960 0.000 0.000 0.253 135 G HA3 -0.203 3.758 3.960 0.000 0.000 0.253 135 G C 0.222 175.164 174.900 0.069 0.000 0.979 135 G CA 1.103 46.218 45.100 0.026 0.000 0.641 135 G HN 1.421 nan 8.290 nan 0.000 0.530 136 R N -1.365 119.185 120.500 0.084 0.000 2.870 136 R HA 0.861 5.201 4.340 0.000 0.000 0.262 136 R C -0.374 175.980 176.300 0.091 0.000 1.112 136 R CA -0.440 55.723 56.100 0.104 0.000 0.976 136 R CB 0.516 30.871 30.300 0.091 0.000 1.261 136 R HN 1.154 nan 8.270 nan 0.000 0.453 137 A N 0.748 123.619 122.820 0.085 0.000 2.305 137 A HA 0.658 4.978 4.320 0.000 0.000 0.322 137 A C -0.154 177.484 177.584 0.089 0.000 1.187 137 A CA -0.549 51.531 52.037 0.071 0.000 0.825 137 A CB 1.191 20.224 19.000 0.055 0.000 1.164 137 A HN 0.780 nan 8.150 nan 0.000 0.498 138 V N 0.217 120.174 119.914 0.072 0.000 2.914 138 V HA 0.703 4.823 4.120 0.000 0.000 0.314 138 V C -2.084 174.017 176.094 0.012 0.000 1.084 138 V CA -1.722 60.601 62.300 0.038 0.000 0.963 138 V CB 1.828 33.635 31.823 -0.028 0.000 1.025 138 V HN 0.666 nan 8.190 nan 0.000 0.432 139 P HA 0.017 nan 4.420 nan 0.000 0.221 139 P C 0.492 177.781 177.300 -0.018 0.000 1.150 139 P CA 1.414 64.513 63.100 -0.002 0.000 0.800 139 P CB 0.341 32.040 31.700 -0.002 0.000 0.787 140 S N -2.164 113.505 115.700 -0.052 0.000 2.579 140 S HA 0.326 4.796 4.470 0.000 0.000 0.272 140 S C 0.818 175.417 174.600 -0.003 0.000 1.141 140 S CA -0.848 57.334 58.200 -0.030 0.000 0.843 140 S CB 0.814 63.988 63.200 -0.044 0.000 1.122 140 S HN -0.133 nan 8.310 nan 0.000 0.468 141 L N 0.621 121.878 121.223 0.057 0.000 2.089 141 L HA 0.027 4.367 4.340 0.000 0.000 0.213 141 L C -1.140 175.857 176.870 0.212 0.000 1.079 141 L CA 1.023 55.979 54.840 0.194 0.000 0.758 141 L CB -1.766 40.390 42.059 0.162 0.000 0.891 141 L HN 0.548 nan 8.230 nan 0.000 0.433 145 T N -3.044 111.325 114.554 -0.309 0.000 2.897 145 T HA -0.165 4.185 4.350 0.000 0.000 0.271 145 T C 1.451 175.886 174.700 -0.443 0.000 1.084 145 T CA 1.470 63.363 62.100 -0.346 0.000 1.123 145 T CB -0.395 68.255 68.868 -0.363 0.000 0.865 145 T HN 0.517 nan 8.240 nan 0.000 0.496 146 Y N 2.294 122.272 120.300 -0.537 0.000 2.128 146 Y HA 0.091 4.641 4.550 0.000 0.000 0.284 146 Y C 3.058 178.516 175.900 -0.737 0.000 1.154 146 Y CA 0.659 58.206 58.100 -0.922 0.000 1.149 146 Y CB -1.174 36.072 38.460 -2.024 0.000 0.976 146 Y HN 0.340 nan 8.280 nan 0.000 0.505 147 A N 0.036 122.649 122.820 -0.346 0.000 1.898 147 A HA -0.056 4.265 4.320 0.000 0.000 0.216 147 A C 2.446 180.023 177.584 -0.011 0.000 1.181 147 A CA 1.661 53.708 52.037 0.017 0.000 0.620 147 A CB -1.204 17.909 19.000 0.189 0.000 0.819 147 A HN 0.404 nan 8.150 nan 0.000 0.442 148 A N -0.115 122.667 122.820 -0.063 0.000 1.898 148 A HA 0.210 4.530 4.320 0.000 0.000 0.216 148 A C 2.383 179.938 177.584 -0.049 0.000 1.181 148 A CA 1.807 53.819 52.037 -0.043 0.000 0.620 148 A CB -0.889 18.079 19.000 -0.053 0.000 0.819 148 A HN 1.079 nan 8.150 nan 0.000 0.442 149 A N -1.573 121.192 122.820 -0.091 0.000 2.172 149 A HA 0.355 4.675 4.320 0.000 0.000 0.216 149 A C 1.846 179.409 177.584 -0.035 0.000 1.154 149 A CA 1.357 53.350 52.037 -0.074 0.000 0.701 149 A CB -1.098 17.836 19.000 -0.110 0.000 0.789 149 A HN 1.968 nan 8.150 nan 0.000 0.465 150 G N -1.288 107.503 108.800 -0.015 0.000 2.160 150 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 150 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 150 G C 0.090 175.026 174.900 0.061 0.000 1.022 150 G CA 0.117 45.238 45.100 0.034 0.000 0.741 150 G HN 0.785 nan 8.290 nan 0.000 0.508 151 V N 1.370 121.311 119.914 0.046 0.000 2.521 151 V HA 0.256 4.377 4.120 0.000 0.000 0.286 151 V C -1.145 175.125 176.094 0.293 0.000 1.034 151 V CA -0.957 61.411 62.300 0.113 0.000 1.045 151 V CB 1.031 32.860 31.823 0.010 0.000 0.974 151 V HN 0.190 nan 8.190 nan 0.000 0.480 152 P HA 0.034 nan 4.420 nan 0.000 0.261 152 P C -1.797 175.656 177.300 0.255 0.000 1.183 152 P CA -0.719 62.494 63.100 0.187 0.000 0.761 152 P CB 0.190 31.951 31.700 0.102 0.000 0.785 153 P HA -0.057 nan 4.420 nan 0.000 0.227 153 P C 0.187 177.281 177.300 -0.344 0.000 1.161 153 P CA 1.140 64.068 63.100 -0.287 0.000 0.788 153 P CB 0.295 31.848 31.700 -0.245 0.000 0.822 154 T N -3.546 110.894 114.554 -0.189 0.000 2.930 154 T HA 0.621 4.971 4.350 0.000 0.000 0.290 154 T C -2.986 171.619 174.700 -0.158 0.000 1.052 154 T CA -2.434 59.528 62.100 -0.231 0.000 1.017 154 T CB 0.713 69.457 68.868 -0.207 0.000 1.137 154 T HN -0.267 nan 8.240 nan 0.000 0.511 155 P HA 0.432 nan 4.420 nan 0.000 0.264 155 P C -1.062 175.829 177.300 -0.682 0.000 1.183 155 P CA -0.172 62.658 63.100 -0.449 0.000 0.763 155 P CB 0.178 31.609 31.700 -0.447 0.000 0.807 156 A N 3.079 125.467 122.820 -0.720 0.000 2.337 156 A HA 0.728 5.048 4.320 0.000 0.000 0.329 156 A C -1.135 176.018 177.584 -0.718 0.000 1.146 156 A CA -0.461 51.208 52.037 -0.614 0.000 0.800 156 A CB 0.506 19.265 19.000 -0.401 0.000 1.220 156 A HN 0.375 nan 8.150 nan 0.000 0.472 157 F N 1.511 121.412 119.950 -0.082 0.000 2.493 157 F HA 0.561 5.088 4.527 0.000 0.000 0.329 157 F C -0.172 175.609 175.800 -0.032 0.000 1.126 157 F CA -0.493 57.482 58.000 -0.042 0.000 0.937 157 F CB 1.771 40.752 39.000 -0.031 0.000 1.146 157 F HN 0.329 nan 8.300 nan 0.000 0.442 158 L N 3.470 124.799 121.223 0.177 0.000 2.322 158 L HA 0.893 5.234 4.340 0.000 0.000 0.281 158 L C -0.328 176.742 176.870 0.333 0.000 1.014 158 L CA -0.778 54.153 54.840 0.152 0.000 0.815 158 L CB 1.784 43.835 42.059 -0.014 0.000 1.247 158 L HN 0.780 nan 8.230 nan 0.000 0.421 159 A N 2.001 125.012 122.820 0.317 0.000 2.435 159 A HA 0.860 5.181 4.320 0.000 0.000 0.304 159 A C -0.188 177.517 177.584 0.202 0.000 1.064 159 A CA -0.285 51.887 52.037 0.225 0.000 0.727 159 A CB 1.668 20.720 19.000 0.086 0.000 1.284 159 A HN 0.722 nan 8.150 nan 0.000 0.415 160 G N -0.757 108.007 108.800 -0.059 0.000 2.537 160 G HA2 0.484 4.444 3.960 0.000 0.000 0.297 160 G HA3 0.484 4.444 3.960 0.000 0.000 0.297 160 G C 0.080 174.952 174.900 -0.048 0.000 1.310 160 G CA -0.254 44.748 45.100 -0.163 0.000 1.027 160 G HN 0.603 nan 8.290 nan 0.000 0.505 161 E N -0.612 119.575 120.200 -0.021 0.000 2.442 161 E HA -0.045 4.305 4.350 0.000 0.000 0.195 161 E C 2.515 179.145 176.600 0.050 0.000 1.030 161 E CA 1.002 57.456 56.400 0.089 0.000 0.869 161 E CB 0.429 30.244 29.700 0.191 0.000 0.857 161 E HN 0.440 nan 8.360 nan 0.000 0.505 162 S N -1.142 114.552 115.700 -0.009 0.000 2.412 162 S HA 0.210 4.680 4.470 0.000 0.000 0.223 162 S C 1.641 176.218 174.600 -0.038 0.000 1.048 162 S CA 0.702 58.890 58.200 -0.020 0.000 0.954 162 S CB 0.622 63.800 63.200 -0.037 0.000 0.840 162 S HN 0.213 nan 8.310 nan 0.000 0.503 163 G N 0.287 109.047 108.800 -0.065 0.000 4.511 163 G HA2 0.097 4.057 3.960 0.000 0.000 0.220 163 G HA3 0.097 4.057 3.960 0.000 0.000 0.220 163 G C -0.221 174.624 174.900 -0.092 0.000 0.733 163 G CA -0.193 44.867 45.100 -0.067 0.000 0.897 163 G HN 0.417 nan 8.290 nan 0.000 0.691 164 L N 2.293 123.430 121.223 -0.144 0.000 2.462 164 L HA 0.628 4.969 4.340 0.000 0.000 0.272 164 L C -0.437 176.333 176.870 -0.166 0.000 1.166 164 L CA 0.181 54.898 54.840 -0.204 0.000 0.880 164 L CB 0.707 42.545 42.059 -0.368 0.000 1.142 164 L HN 0.216 nan 8.230 nan 0.000 0.473 165 C N 6.230 125.479 119.300 -0.085 0.000 2.535 165 C HA 0.739 5.199 4.460 0.000 0.000 0.319 165 C C -0.518 174.520 174.990 0.080 0.000 1.171 165 C CA -0.427 58.603 59.018 0.020 0.000 1.394 165 C CB 1.196 28.945 27.740 0.014 0.000 1.990 165 C HN 0.702 nan 8.230 nan 0.000 0.466 166 V N 5.409 125.436 119.914 0.189 0.000 2.604 166 V HA 0.568 4.688 4.120 0.000 0.000 0.305 166 V C -0.293 175.906 176.094 0.177 0.000 1.043 166 V CA -0.392 62.019 62.300 0.184 0.000 0.888 166 V CB 1.720 33.702 31.823 0.264 0.000 0.995 166 V HN 0.901 nan 8.190 nan 0.000 0.429 167 E N 3.932 124.202 120.200 0.118 0.000 2.195 167 E HA 0.596 4.946 4.350 0.000 0.000 0.271 167 E C -1.870 174.683 176.600 -0.078 0.000 0.923 167 E CA -0.661 55.752 56.400 0.022 0.000 0.790 167 E CB 1.959 31.719 29.700 0.100 0.000 1.155 167 E HN 0.494 nan 8.360 nan 0.000 0.402 168 L N 3.546 124.651 121.223 -0.197 0.000 2.409 168 L HA 0.672 5.012 4.340 0.000 0.000 0.272 168 L C -0.930 175.819 176.870 -0.202 0.000 0.980 168 L CA -0.238 54.504 54.840 -0.163 0.000 0.826 168 L CB 1.389 43.355 42.059 -0.154 0.000 1.268 168 L HN 0.745 nan 8.230 nan 0.000 0.407 169 G N 4.048 112.765 108.800 -0.138 0.000 2.513 169 G HA2 0.618 4.578 3.960 0.000 0.000 0.317 169 G HA3 0.618 4.578 3.960 0.000 0.000 0.317 169 G C -1.610 173.235 174.900 -0.093 0.000 1.277 169 G CA -0.309 44.716 45.100 -0.125 0.000 0.955 169 G HN 0.371 nan 8.290 nan 0.000 0.484 170 V N 1.068 120.929 119.914 -0.089 0.000 2.577 170 V HA 0.909 5.030 4.120 0.000 0.000 0.303 170 V C 0.466 176.534 176.094 -0.044 0.000 1.042 170 V CA -0.635 61.626 62.300 -0.065 0.000 0.872 170 V CB 0.889 32.668 31.823 -0.072 0.000 0.998 170 V HN 1.229 nan 8.190 nan 0.000 0.423 174 P HA 0.331 nan 4.420 nan 0.000 0.265 174 P C -2.322 174.981 177.300 0.005 0.000 1.187 174 P CA -0.284 62.819 63.100 0.004 0.000 0.766 174 P CB -0.771 30.931 31.700 0.004 0.000 0.820 175 P HA 0.217 nan 4.420 nan 0.000 0.265 175 P C -0.099 177.204 177.300 0.005 0.000 1.193 175 P CA 0.559 63.662 63.100 0.006 0.000 0.765 175 P CB 0.193 31.898 31.700 0.008 0.000 0.823 181 E N 1.017 121.219 120.200 0.004 0.000 2.351 181 E HA 0.530 4.881 4.350 0.000 0.000 0.255 181 E C 0.463 177.068 176.600 0.009 0.000 1.188 181 E CA 1.073 57.476 56.400 0.004 0.000 0.940 181 E CB 0.960 30.659 29.700 -0.001 0.000 1.094 181 E HN 0.924 nan 8.360 nan 0.000 0.474 182 D N 1.722 122.130 120.400 0.012 0.000 2.389 182 D HA 0.080 4.720 4.640 0.000 0.000 0.247 182 D C 1.085 177.398 176.300 0.022 0.000 1.128 182 D CA 0.150 54.163 54.000 0.023 0.000 0.884 182 D CB 0.447 41.264 40.800 0.029 0.000 1.194 182 D HN 0.633 nan 8.370 nan 0.000 0.441 183 I N 0.610 121.199 120.570 0.031 0.000 2.335 183 I HA -0.234 3.936 4.170 0.000 0.000 0.251 183 I C 2.373 178.501 176.117 0.017 0.000 1.129 183 I CA 1.609 62.922 61.300 0.022 0.000 1.402 183 I CB 0.175 38.194 38.000 0.032 0.000 1.069 183 I HN 0.488 nan 8.210 nan 0.000 0.424 184 S N 0.046 115.781 115.700 0.060 0.000 2.356 184 S HA -0.185 4.285 4.470 0.000 0.000 0.223 184 S C 1.859 176.462 174.600 0.004 0.000 1.032 184 S CA 1.976 60.215 58.200 0.065 0.000 1.005 184 S CB -0.498 62.819 63.200 0.194 0.000 0.867 184 S HN 0.529 nan 8.310 nan 0.000 0.449 185 T N 2.423 116.983 114.554 0.011 0.000 2.684 185 T HA -0.085 4.265 4.350 0.000 0.000 0.267 185 T C 1.978 176.661 174.700 -0.028 0.000 1.036 185 T CA 1.412 63.506 62.100 -0.010 0.000 1.148 185 T CB -0.526 68.338 68.868 -0.006 0.000 0.863 185 T HN 0.198 nan 8.240 nan 0.000 0.436 186 V N 1.185 121.083 119.914 -0.027 0.000 2.287 186 V HA -0.162 3.958 4.120 0.000 0.000 0.248 186 V C 2.671 178.729 176.094 -0.060 0.000 1.053 186 V CA 1.380 63.657 62.300 -0.037 0.000 1.027 186 V CB -0.881 30.924 31.823 -0.030 0.000 0.646 186 V HN 0.305 nan 8.190 nan 0.000 0.447 187 V N -0.048 119.818 119.914 -0.079 0.000 2.287 187 V HA -0.321 3.799 4.120 0.000 0.000 0.248 187 V C 2.506 178.523 176.094 -0.129 0.000 1.053 187 V CA 2.457 64.683 62.300 -0.124 0.000 1.027 187 V CB -0.574 31.141 31.823 -0.180 0.000 0.646 187 V HN 0.681 nan 8.190 nan 0.000 0.447 188 E N -0.344 119.788 120.200 -0.113 0.000 2.110 188 E HA -0.182 4.168 4.350 0.000 0.000 0.193 188 E C 1.405 177.958 176.600 -0.079 0.000 0.988 188 E CA 0.609 56.948 56.400 -0.102 0.000 0.804 188 E CB 0.077 29.733 29.700 -0.073 0.000 0.745 188 E HN 0.697 nan 8.360 nan 0.000 0.458 192 R N 1.214 121.643 120.500 -0.119 0.000 2.091 192 R HA -0.140 4.201 4.340 0.000 0.000 0.238 192 R C -0.876 175.367 176.300 -0.094 0.000 1.136 192 R CA 1.909 57.949 56.100 -0.101 0.000 0.959 192 R CB -1.121 29.142 30.300 -0.062 0.000 0.856 192 R HN 0.324 nan 8.270 nan 0.000 0.437 193 P HA -0.089 nan 4.420 nan 0.000 0.219 193 P C 1.122 178.388 177.300 -0.057 0.000 1.150 193 P CA 1.091 64.161 63.100 -0.050 0.000 0.814 193 P CB 0.007 31.686 31.700 -0.036 0.000 0.787 194 I N -1.162 119.351 120.570 -0.094 0.000 2.335 194 I HA -0.217 3.953 4.170 0.000 0.000 0.251 194 I C 1.982 177.992 176.117 -0.178 0.000 1.129 194 I CA 1.278 62.523 61.300 -0.092 0.000 1.402 194 I CB -0.532 37.395 38.000 -0.121 0.000 1.069 194 I HN -0.075 nan 8.210 nan 0.000 0.424 195 L N 0.304 121.326 121.223 -0.334 0.000 2.376 195 L HA -0.118 4.222 4.340 0.000 0.000 0.219 195 L C 2.494 179.336 176.870 -0.047 0.000 1.133 195 L CA 1.360 55.953 54.840 -0.412 0.000 0.816 195 L CB -0.778 41.067 42.059 -0.357 0.000 0.933 195 L HN 0.425 nan 8.230 nan 0.000 0.449 196 T N -4.111 110.440 114.554 -0.005 0.000 3.113 196 T HA -0.050 4.300 4.350 0.000 0.000 0.256 196 T C 0.794 175.547 174.700 0.088 0.000 1.131 196 T CA -0.243 61.887 62.100 0.049 0.000 1.074 196 T CB -0.530 68.354 68.868 0.027 0.000 0.944 196 T HN 0.170 nan 8.240 nan 0.000 0.516 197 N N 2.385 121.163 118.700 0.129 0.000 2.492 197 N HA 0.174 4.914 4.740 0.000 0.000 0.260 197 N C -1.789 173.811 175.510 0.149 0.000 1.215 197 N CA -1.639 51.499 53.050 0.146 0.000 0.923 197 N CB 1.046 39.656 38.487 0.206 0.000 1.092 197 N HN -0.119 nan 8.380 nan 0.000 0.448 198 P HA -0.207 nan 4.420 nan 0.000 0.217 198 P C 0.748 178.076 177.300 0.046 0.000 1.148 198 P CA 1.222 64.362 63.100 0.067 0.000 0.834 198 P CB 0.190 31.914 31.700 0.040 0.000 0.783 199 Q N -2.147 117.658 119.800 0.008 0.000 2.226 199 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 199 Q C 1.995 177.875 176.000 -0.199 0.000 0.975 199 Q CA 1.393 57.129 55.803 -0.112 0.000 0.866 199 Q CB -0.742 27.879 28.738 -0.195 0.000 0.915 199 Q HN 0.404 nan 8.270 nan 0.000 0.440 200 F N -0.445 119.479 119.950 -0.043 0.000 2.220 200 F HA 0.170 4.697 4.527 0.000 0.000 0.290 200 F C 1.478 177.229 175.800 -0.082 0.000 1.080 200 F CA 0.957 58.893 58.000 -0.107 0.000 1.318 200 F CB 0.210 39.149 39.000 -0.102 0.000 1.063 200 F HN 0.222 nan 8.300 nan 0.000 0.498 201 G N 0.532 109.468 108.800 0.225 0.000 2.203 201 G HA2 -0.206 3.754 3.960 0.000 0.000 0.231 201 G HA3 -0.206 3.754 3.960 0.000 0.000 0.231 201 G C 0.214 175.317 174.900 0.338 0.000 1.058 201 G CA 0.182 45.430 45.100 0.247 0.000 0.781 201 G HN 0.187 nan 8.290 nan 0.000 0.496 202 Q N -3.912 116.037 119.800 0.249 0.000 2.374 202 Q HA -0.239 4.101 4.340 0.000 0.000 0.218 202 Q C 0.417 176.594 176.000 0.295 0.000 0.691 202 Q CA 2.503 58.434 55.803 0.214 0.000 1.340 202 Q CB -2.459 26.384 28.738 0.175 0.000 1.498 202 Q HN 1.960 nan 8.270 nan 0.000 0.739 203 F N -3.222 116.780 119.950 0.086 0.000 2.741 203 F HA 0.843 5.371 4.527 0.000 0.000 0.313 203 F C -0.050 175.863 175.800 0.189 0.000 1.153 203 F CA -0.320 57.728 58.000 0.080 0.000 0.931 203 F CB 1.060 40.087 39.000 0.046 0.000 1.335 203 F HN 0.059 nan 8.300 nan 0.000 0.460 204 G N -0.501 108.300 108.800 0.002 0.000 2.387 204 G HA2 0.544 4.505 3.960 0.000 0.000 0.294 204 G HA3 0.544 4.505 3.960 0.000 0.000 0.294 204 G C -1.199 173.833 174.900 0.219 0.000 1.509 204 G CA -0.218 44.885 45.100 0.004 0.000 0.806 204 G HN 1.275 nan 8.290 nan 0.000 0.546 205 G N -1.162 107.718 108.800 0.132 0.000 2.467 205 G HA2 0.642 4.602 3.960 0.000 0.000 0.257 205 G HA3 0.642 4.602 3.960 0.000 0.000 0.257 205 G C -0.730 174.180 174.900 0.016 0.000 1.227 205 G CA -0.114 44.976 45.100 -0.016 0.000 0.835 205 G HN 1.288 nan 8.290 nan 0.000 0.556 206 L N 1.559 122.773 121.223 -0.014 0.000 2.386 206 L HA 0.910 5.250 4.340 0.000 0.000 0.271 206 L C -0.053 176.817 176.870 -0.000 0.000 0.993 206 L CA -0.571 54.261 54.840 -0.013 0.000 0.819 206 L CB 1.806 43.837 42.059 -0.048 0.000 1.294 206 L HN 0.890 nan 8.230 nan 0.000 0.414 213 P HA 0.011 nan 4.420 nan 0.000 0.219 213 P C 1.635 178.948 177.300 0.021 0.000 1.146 213 P CA 1.999 65.124 63.100 0.043 0.000 0.808 213 P CB 0.126 31.857 31.700 0.051 0.000 0.779 214 A N -0.319 122.517 122.820 0.027 0.000 1.898 214 A HA -0.245 4.076 4.320 0.000 0.000 0.216 214 A C 2.199 179.790 177.584 0.012 0.000 1.181 214 A CA 1.504 53.551 52.037 0.017 0.000 0.620 214 A CB -1.126 17.886 19.000 0.021 0.000 0.819 214 A HN 0.204 nan 8.150 nan 0.000 0.442 215 Q N -0.502 119.312 119.800 0.022 0.000 2.172 215 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 215 Q C 2.035 178.039 176.000 0.007 0.000 0.964 215 Q CA 0.775 56.589 55.803 0.019 0.000 0.855 215 Q CB -0.273 28.488 28.738 0.038 0.000 0.918 215 Q HN 0.631 nan 8.270 nan 0.000 0.444 216 L N 0.302 121.533 121.223 0.013 0.000 2.010 216 L HA -0.281 4.060 4.340 0.000 0.000 0.219 216 L C 2.299 179.150 176.870 -0.032 0.000 1.077 216 L CA 1.729 56.568 54.840 -0.002 0.000 0.773 216 L CB -1.192 40.855 42.059 -0.020 0.000 0.892 216 L HN 0.413 nan 8.230 nan 0.000 0.436 217 G N -0.661 108.118 108.800 -0.035 0.000 2.628 217 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 217 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 217 G C 1.430 176.296 174.900 -0.056 0.000 1.240 217 G CA 0.944 46.018 45.100 -0.044 0.000 0.792 217 G HN 0.537 nan 8.290 nan 0.000 0.593 218 G N 0.608 109.379 108.800 -0.049 0.000 2.448 218 G HA2 0.121 4.082 3.960 0.000 0.000 0.219 218 G HA3 0.121 4.082 3.960 0.000 0.000 0.219 218 G C 1.922 176.765 174.900 -0.095 0.000 1.127 218 G CA 1.450 46.514 45.100 -0.061 0.000 0.766 218 G HN 0.762 nan 8.290 nan 0.000 0.552 219 A N -0.308 122.453 122.820 -0.098 0.000 2.016 219 A HA 0.363 4.683 4.320 0.000 0.000 0.217 219 A C 1.000 178.418 177.584 -0.276 0.000 1.162 219 A CA 0.609 52.550 52.037 -0.160 0.000 0.662 219 A CB 0.045 19.002 19.000 -0.072 0.000 0.812 219 A HN 0.257 nan 8.150 nan 0.000 0.450 220 L N 0.584 121.691 121.223 -0.193 0.000 2.679 220 L HA 0.304 4.644 4.340 0.000 0.000 0.238 220 L C -1.794 174.990 176.870 -0.144 0.000 1.330 220 L CA -1.081 53.631 54.840 -0.213 0.000 0.935 220 L CB 1.447 43.430 42.059 -0.127 0.000 1.243 220 L HN 0.097 nan 8.230 nan 0.000 0.484 221 P HA -0.032 nan 4.420 nan 0.000 0.225 221 P C 0.418 177.667 177.300 -0.086 0.000 1.156 221 P CA 0.637 63.677 63.100 -0.100 0.000 0.787 221 P CB 0.606 32.250 31.700 -0.094 0.000 0.802 222 V N 2.342 122.196 119.914 -0.100 0.000 2.334 222 V HA 0.226 4.346 4.120 0.000 0.000 0.267 222 V C 0.776 176.839 176.094 -0.052 0.000 1.040 222 V CA -0.303 61.954 62.300 -0.073 0.000 0.866 222 V CB 0.266 32.046 31.823 -0.072 0.000 1.019 222 V HN 0.053 nan 8.190 nan 0.000 0.468 223 R N 2.646 123.121 120.500 -0.042 0.000 2.902 223 R HA 0.725 5.065 4.340 0.000 0.000 0.258 223 R C 1.051 177.336 176.300 -0.025 0.000 1.071 223 R CA -0.429 55.656 56.100 -0.024 0.000 1.024 223 R CB 1.427 31.711 30.300 -0.027 0.000 1.184 223 R HN 0.823 nan 8.270 nan 0.000 0.492 224 G N 0.184 108.981 108.800 -0.005 0.000 2.168 224 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 224 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 224 G C 0.848 175.712 174.900 -0.060 0.000 0.997 224 G CA 0.960 46.052 45.100 -0.014 0.000 0.708 224 G HN 0.756 nan 8.290 nan 0.000 0.520 225 T N -2.098 112.433 114.554 -0.039 0.000 2.904 225 T HA 0.120 4.470 4.350 0.000 0.000 0.267 225 T C 2.326 176.881 174.700 -0.241 0.000 1.059 225 T CA 1.382 63.445 62.100 -0.062 0.000 1.137 225 T CB 0.072 69.032 68.868 0.154 0.000 0.879 225 T HN 0.544 nan 8.240 nan 0.000 0.467 226 L N 1.672 122.661 121.223 -0.389 0.000 2.044 226 L HA -0.053 4.288 4.340 0.000 0.000 0.205 226 L C 2.894 179.565 176.870 -0.331 0.000 1.075 226 L CA 1.648 55.973 54.840 -0.859 0.000 0.747 226 L CB -0.443 41.269 42.059 -0.578 0.000 0.903 226 L HN 0.471 nan 8.230 nan 0.000 0.435 227 S N 0.401 116.049 115.700 -0.086 0.000 2.368 227 S HA -0.266 4.204 4.470 0.000 0.000 0.225 227 S C 1.976 176.516 174.600 -0.100 0.000 1.030 227 S CA 1.229 59.370 58.200 -0.098 0.000 0.999 227 S CB -0.735 62.384 63.200 -0.136 0.000 0.844 227 S HN 0.626 nan 8.310 nan 0.000 0.459 228 R N 2.090 122.534 120.500 -0.093 0.000 2.115 228 R HA 0.231 4.572 4.340 0.000 0.000 0.230 228 R C 2.317 178.704 176.300 0.145 0.000 1.111 228 R CA 1.094 57.181 56.100 -0.022 0.000 0.976 228 R CB -0.871 29.342 30.300 -0.146 0.000 0.870 228 R HN 0.404 nan 8.270 nan 0.000 0.445 229 A N 1.682 124.548 122.820 0.077 0.000 1.930 229 A HA -0.087 4.233 4.320 0.000 0.000 0.217 229 A C 2.144 179.834 177.584 0.176 0.000 1.175 229 A CA 1.195 53.405 52.037 0.289 0.000 0.627 229 A CB -0.428 18.660 19.000 0.147 0.000 0.815 229 A HN 0.353 nan 8.150 nan 0.000 0.443 230 L N -0.140 121.110 121.223 0.046 0.000 2.056 230 L HA -0.055 4.285 4.340 0.000 0.000 0.207 230 L C 2.244 179.144 176.870 0.049 0.000 1.078 230 L CA 2.536 57.394 54.840 0.029 0.000 0.749 230 L CB -0.494 41.553 42.059 -0.021 0.000 0.901 230 L HN 0.434 nan 8.230 nan 0.000 0.433 231 K N -0.867 119.576 120.400 0.071 0.000 2.057 231 K HA -0.199 4.122 4.320 0.000 0.000 0.206 231 K C 2.125 178.851 176.600 0.211 0.000 1.050 231 K CA 1.713 58.075 56.287 0.126 0.000 0.935 231 K CB -0.270 32.307 32.500 0.129 0.000 0.715 231 K HN 0.332 nan 8.250 nan 0.000 0.439 232 L N 0.639 122.017 121.223 0.258 0.000 2.056 232 L HA 0.032 4.372 4.340 0.000 0.000 0.207 232 L C 2.101 178.924 176.870 -0.078 0.000 1.078 232 L CA 2.242 57.156 54.840 0.124 0.000 0.749 232 L CB -1.016 41.176 42.059 0.221 0.000 0.901 232 L HN 0.241 nan 8.230 nan 0.000 0.433 233 G N -0.634 108.176 108.800 0.015 0.000 2.440 233 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 233 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 233 G C 1.767 176.639 174.900 -0.047 0.000 1.154 233 G CA 0.846 45.935 45.100 -0.018 0.000 0.767 233 G HN 0.404 nan 8.290 nan 0.000 0.552 234 R N 0.388 120.873 120.500 -0.025 0.000 2.081 234 R HA 0.000 4.341 4.340 0.000 0.000 0.235 234 R C 3.020 179.277 176.300 -0.072 0.000 1.131 234 R CA 1.217 57.300 56.100 -0.028 0.000 0.960 234 R CB -0.346 29.955 30.300 0.001 0.000 0.856 234 R HN 0.360 nan 8.270 nan 0.000 0.436 235 A N 0.862 123.593 122.820 -0.149 0.000 1.969 235 A HA -0.100 4.221 4.320 0.000 0.000 0.218 235 A C 2.118 179.557 177.584 -0.242 0.000 1.169 235 A CA 1.041 52.917 52.037 -0.269 0.000 0.635 235 A CB -0.380 18.186 19.000 -0.723 0.000 0.810 235 A HN 0.171 nan 8.150 nan 0.000 0.445 236 L N -1.115 119.979 121.223 -0.215 0.000 2.027 236 L HA -0.211 4.129 4.340 0.000 0.000 0.206 236 L C 2.894 179.741 176.870 -0.038 0.000 1.074 236 L CA 1.783 56.560 54.840 -0.106 0.000 0.745 236 L CB -0.516 41.486 42.059 -0.095 0.000 0.898 236 L HN 0.564 nan 8.230 nan 0.000 0.433 237 Q N 0.012 119.778 119.800 -0.056 0.000 2.124 237 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 237 Q C 1.132 177.114 176.000 -0.031 0.000 0.977 237 Q CA 1.670 57.447 55.803 -0.043 0.000 0.850 237 Q CB 0.119 28.834 28.738 -0.038 0.000 0.901 237 Q HN 0.449 nan 8.270 nan 0.000 0.429 238 D N -0.822 119.556 120.400 -0.036 0.000 2.363 238 D HA 0.061 4.701 4.640 0.000 0.000 0.226 238 D C 0.687 176.978 176.300 -0.016 0.000 1.020 238 D CA 0.962 54.947 54.000 -0.025 0.000 0.892 238 D CB 0.105 40.889 40.800 -0.026 0.000 0.900 238 D HN 0.502 nan 8.370 nan 0.000 0.531 239 G N 1.585 110.382 108.800 -0.004 0.000 2.221 239 G HA2 -0.365 3.596 3.960 0.000 0.000 0.265 239 G HA3 -0.365 3.596 3.960 0.000 0.000 0.265 239 G C 0.932 175.826 174.900 -0.010 0.000 1.041 239 G CA 0.302 45.418 45.100 0.027 0.000 0.807 239 G HN 0.361 nan 8.290 nan 0.000 0.502 240 K N -1.052 119.312 120.400 -0.061 0.000 2.393 240 K HA 0.375 4.696 4.320 0.000 0.000 0.193 240 K C 0.686 177.216 176.600 -0.117 0.000 1.026 240 K CA 0.744 56.986 56.287 -0.076 0.000 1.064 240 K CB 1.264 33.717 32.500 -0.080 0.000 0.833 240 K HN 0.557 nan 8.250 nan 0.000 0.521 241 V N 1.608 121.425 119.914 -0.162 0.000 2.443 241 V HA 0.204 4.325 4.120 0.000 0.000 0.272 241 V C -0.693 175.262 176.094 -0.231 0.000 1.002 241 V CA -0.513 61.661 62.300 -0.210 0.000 0.840 241 V CB 0.951 32.587 31.823 -0.311 0.000 1.042 241 V HN 0.075 nan 8.190 nan 0.000 0.446 242 K N 3.225 123.524 120.400 -0.169 0.000 2.358 242 K HA 0.277 4.598 4.320 0.000 0.000 0.200 242 K C 0.357 177.018 176.600 0.100 0.000 1.030 242 K CA 0.548 56.740 56.287 -0.159 0.000 1.097 242 K CB 0.969 33.480 32.500 0.018 0.000 0.862 242 K HN 0.786 nan 8.250 nan 0.000 0.534 243 T N -3.830 110.687 114.554 -0.063 0.000 2.906 243 T HA 0.525 4.875 4.350 0.000 0.000 0.295 243 T C 1.000 175.296 174.700 -0.673 0.000 1.061 243 T CA -0.676 61.355 62.100 -0.114 0.000 1.000 243 T CB 2.027 70.840 68.868 -0.092 0.000 1.103 243 T HN -0.078 nan 8.240 nan 0.000 0.486 244 A N 0.725 123.239 122.820 -0.510 0.000 1.908 244 A HA -0.102 4.218 4.320 0.000 0.000 0.218 244 A C 2.142 179.478 177.584 -0.414 0.000 1.181 244 A CA 2.098 53.779 52.037 -0.593 0.000 0.627 244 A CB -1.074 17.843 19.000 -0.139 0.000 0.818 244 A HN 1.026 nan 8.150 nan 0.000 0.445 245 E N 0.044 120.095 120.200 -0.249 0.000 2.077 245 E HA -0.007 4.344 4.350 0.000 0.000 0.193 245 E C 1.300 177.790 176.600 -0.184 0.000 0.989 245 E CA 0.556 56.857 56.400 -0.164 0.000 0.800 245 E CB -0.249 29.389 29.700 -0.104 0.000 0.746 245 E HN 0.631 nan 8.360 nan 0.000 0.452 249 D N 0.842 121.223 120.400 -0.031 0.000 2.084 249 D HA -0.162 4.478 4.640 0.000 0.000 0.194 249 D C 1.682 177.991 176.300 0.015 0.000 0.990 249 D CA 1.717 55.709 54.000 -0.013 0.000 0.826 249 D CB -0.104 40.685 40.800 -0.017 0.000 0.971 249 D HN 0.221 nan 8.370 nan 0.000 0.453 250 F N 1.202 121.097 119.950 -0.092 0.000 2.095 250 F HA -0.166 4.362 4.527 0.001 0.000 0.298 250 F C 2.154 177.934 175.800 -0.033 0.000 1.104 250 F CA 1.231 59.189 58.000 -0.070 0.000 1.232 250 F CB -0.312 38.627 39.000 -0.101 0.000 0.987 250 F HN -0.096 nan 8.300 nan 0.000 0.475 251 L N -0.098 121.194 121.223 0.114 0.000 2.042 251 L HA -0.258 4.082 4.340 0.000 0.000 0.210 251 L C 2.746 179.602 176.870 -0.023 0.000 1.076 251 L CA 1.886 56.778 54.840 0.086 0.000 0.749 251 L CB -0.722 41.433 42.059 0.159 0.000 0.893 251 L HN 0.133 nan 8.230 nan 0.000 0.432 252 R N 0.217 120.698 120.500 -0.032 0.000 2.057 252 R HA -0.112 4.228 4.340 0.000 0.000 0.229 252 R C 2.516 178.759 176.300 -0.094 0.000 1.136 252 R CA 1.320 57.393 56.100 -0.045 0.000 0.952 252 R CB -0.015 30.267 30.300 -0.030 0.000 0.848 252 R HN 0.260 nan 8.270 nan 0.000 0.430 253 R N -0.275 120.147 120.500 -0.131 0.000 2.093 253 R HA -0.013 4.327 4.340 0.000 0.000 0.224 253 R C 1.991 178.150 176.300 -0.236 0.000 1.101 253 R CA 1.033 57.042 56.100 -0.153 0.000 0.979 253 R CB 0.033 30.257 30.300 -0.126 0.000 0.877 253 R HN 0.237 nan 8.270 nan 0.000 0.441 254 E N 0.132 120.074 120.200 -0.429 0.000 2.307 254 E HA 0.067 4.418 4.350 0.000 0.000 0.195 254 E C 1.488 177.864 176.600 -0.373 0.000 0.975 254 E CA 0.686 56.759 56.400 -0.546 0.000 0.878 254 E CB 0.563 29.529 29.700 -1.224 0.000 0.845 254 E HN 0.291 nan 8.360 nan 0.000 0.488 255 L N 0.274 121.329 121.223 -0.280 0.000 2.966 255 L HA 0.182 4.522 4.340 0.000 0.000 0.262 255 L C -0.135 176.701 176.870 -0.056 0.000 1.165 255 L CA -0.205 54.571 54.840 -0.106 0.000 0.978 255 L CB 0.403 42.481 42.059 0.032 0.000 1.337 255 L HN -0.067 nan 8.230 nan 0.000 0.563 256 D N 1.721 122.076 120.400 -0.075 0.000 2.689 256 D HA -0.221 4.420 4.640 0.000 0.000 0.237 256 D C -0.482 175.813 176.300 -0.008 0.000 1.148 256 D CA 0.710 54.684 54.000 -0.044 0.000 0.656 256 D CB -0.825 39.947 40.800 -0.046 0.000 1.050 256 D HN 0.280 nan 8.370 nan 0.000 0.426 257 I N 0.847 121.428 120.570 0.019 0.000 2.418 257 I HA 0.213 4.383 4.170 0.000 0.000 0.287 257 I C 0.391 176.542 176.117 0.057 0.000 1.008 257 I CA -0.901 60.437 61.300 0.063 0.000 1.104 257 I CB 1.783 39.872 38.000 0.149 0.000 1.264 257 I HN -0.128 nan 8.210 nan 0.000 0.438 258 K N 5.541 125.966 120.400 0.042 0.000 2.231 258 K HA 0.340 4.660 4.320 0.000 0.000 0.255 258 K C 0.377 177.005 176.600 0.045 0.000 1.108 258 K CA -0.299 56.007 56.287 0.031 0.000 0.997 258 K CB 0.992 33.499 32.500 0.011 0.000 1.549 258 K HN 0.775 nan 8.250 nan 0.000 0.419 259 G N 1.816 110.656 108.800 0.067 0.000 2.572 259 G HA2 0.128 4.089 3.960 0.000 0.000 0.261 259 G HA3 0.128 4.089 3.960 0.000 0.000 0.261 259 G C -0.783 174.146 174.900 0.048 0.000 1.197 259 G CA -0.397 44.749 45.100 0.077 0.000 0.870 259 G HN 0.385 nan 8.290 nan 0.000 0.548 260 K N 0.892 121.319 120.400 0.045 0.000 2.324 260 K HA 0.387 4.707 4.320 0.000 0.000 0.253 260 K C -0.658 175.969 176.600 0.045 0.000 0.932 260 K CA -0.808 55.498 56.287 0.032 0.000 0.799 260 K CB 1.708 34.219 32.500 0.019 0.000 1.154 260 K HN 0.367 nan 8.250 nan 0.000 0.425 261 L N 7.298 128.545 121.223 0.040 0.000 2.407 261 L HA 0.119 4.459 4.340 0.000 0.000 0.282 261 L C 0.656 177.569 176.870 0.071 0.000 1.110 261 L CA -0.133 54.740 54.840 0.055 0.000 0.863 261 L CB 0.378 42.454 42.059 0.028 0.000 1.207 261 L HN 0.860 nan 8.230 nan 0.000 0.454 262 L N 6.012 127.298 121.223 0.105 0.000 2.162 262 L HA 0.133 4.473 4.340 0.000 0.000 0.205 262 L C 0.125 177.145 176.870 0.250 0.000 1.086 262 L CA 0.719 55.639 54.840 0.132 0.000 0.778 262 L CB 0.011 42.133 42.059 0.106 0.000 0.928 262 L HN 0.468 nan 8.230 nan 0.000 0.446 263 F N -0.900 119.081 119.950 0.051 0.000 2.703 263 F HA 0.518 5.045 4.527 0.000 0.000 0.308 263 F C 0.253 176.096 175.800 0.072 0.000 1.126 263 F CA 0.039 58.074 58.000 0.058 0.000 0.959 263 F CB 1.061 40.100 39.000 0.065 0.000 1.297 263 F HN 0.075 nan 8.300 nan 0.000 0.441 264 G N 3.539 112.007 108.800 -0.552 0.000 2.584 264 G HA2 -0.103 3.857 3.960 0.000 0.000 0.229 264 G HA3 -0.103 3.857 3.960 0.000 0.000 0.229 264 G C -2.827 172.000 174.900 -0.122 0.000 1.320 264 G CA -0.548 44.379 45.100 -0.289 0.000 0.891 264 G HN 0.668 nan 8.290 nan 0.000 0.573 265 P HA 0.514 nan 4.420 nan 0.000 0.264 265 P C 0.082 177.384 177.300 0.002 0.000 1.193 265 P CA 1.097 64.223 63.100 0.042 0.000 0.763 265 P CB 1.088 32.833 31.700 0.074 0.000 0.810 266 A N 3.093 125.956 122.820 0.071 0.000 2.486 266 A HA 0.805 5.126 4.320 0.000 0.000 0.277 266 A C -0.255 177.388 177.584 0.098 0.000 1.282 266 A CA -0.389 51.698 52.037 0.084 0.000 0.784 266 A CB 0.910 20.029 19.000 0.198 0.000 1.350 266 A HN 0.552 nan 8.150 nan 0.000 0.454 267 T N -0.390 114.219 114.554 0.092 0.000 2.767 267 T HA 0.607 4.958 4.350 0.000 0.000 0.284 267 T C -0.408 174.315 174.700 0.038 0.000 0.973 267 T CA -0.384 61.745 62.100 0.048 0.000 0.996 267 T CB 0.130 69.015 68.868 0.029 0.000 0.927 267 T HN 0.479 nan 8.240 nan 0.000 0.456 268 L N 3.441 124.655 121.223 -0.015 0.000 2.418 268 L HA 0.468 4.809 4.340 0.000 0.000 0.274 268 L C 1.148 177.988 176.870 -0.050 0.000 1.135 268 L CA -0.559 54.245 54.840 -0.059 0.000 0.870 268 L CB 0.168 42.136 42.059 -0.150 0.000 1.154 268 L HN 0.952 nan 8.230 nan 0.000 0.462 269 A N 2.827 125.628 122.820 -0.032 0.000 2.272 269 A HA 0.660 4.981 4.320 0.000 0.000 0.275 269 A C 0.553 178.113 177.584 -0.040 0.000 1.096 269 A CA 0.019 52.041 52.037 -0.025 0.000 0.822 269 A CB 0.365 19.359 19.000 -0.009 0.000 1.088 269 A HN 0.796 nan 8.150 nan 0.000 0.495 270 S N 1.624 117.305 115.700 -0.031 0.000 2.548 270 S HA 0.552 5.022 4.470 0.000 0.000 0.277 270 S C -0.783 173.805 174.600 -0.021 0.000 1.315 270 S CA -1.278 56.903 58.200 -0.032 0.000 1.050 270 S CB -0.629 62.556 63.200 -0.025 0.000 0.918 270 S HN 0.715 nan 8.310 nan 0.000 0.497 283 K N -0.435 119.875 120.400 -0.149 0.000 2.556 283 K HA 0.813 5.134 4.320 0.000 0.000 0.274 283 K C -1.004 175.767 176.600 0.284 0.000 0.966 283 K CA -1.158 55.225 56.287 0.161 0.000 0.865 283 K CB 2.591 35.126 32.500 0.058 0.000 1.444 283 K HN 0.908 nan 8.250 nan 0.000 0.433 284 V N -1.296 118.774 119.914 0.261 0.000 2.656 284 V HA 0.745 4.865 4.120 0.000 0.000 0.307 284 V C -0.772 175.359 176.094 0.062 0.000 1.051 284 V CA -0.726 61.645 62.300 0.118 0.000 0.893 284 V CB 1.620 33.460 31.823 0.029 0.000 0.999 284 V HN 0.586 nan 8.190 nan 0.000 0.426 285 V N 5.222 125.141 119.914 0.008 0.000 2.628 285 V HA 0.696 4.816 4.120 0.000 0.000 0.306 285 V C -0.562 175.517 176.094 -0.025 0.000 1.045 285 V CA -0.531 61.760 62.300 -0.015 0.000 0.905 285 V CB 1.545 33.361 31.823 -0.011 0.000 0.997 285 V HN 0.817 nan 8.190 nan 0.000 0.436 286 L N 3.623 124.821 121.223 -0.043 0.000 2.410 286 L HA 0.603 4.943 4.340 0.000 0.000 0.270 286 L C -0.225 176.718 176.870 0.122 0.000 0.983 286 L CA -0.203 54.667 54.840 0.051 0.000 0.822 286 L CB 1.988 44.125 42.059 0.130 0.000 1.285 286 L HN 0.623 nan 8.230 nan 0.000 0.409 287 E N 1.028 121.347 120.200 0.198 0.000 2.199 287 E HA 0.357 4.707 4.350 0.000 0.000 0.269 287 E C -1.110 175.643 176.600 0.255 0.000 0.899 287 E CA -0.442 56.097 56.400 0.231 0.000 0.772 287 E CB 2.398 32.167 29.700 0.114 0.000 1.155 287 E HN 0.483 nan 8.360 nan 0.000 0.408 288 D N 1.774 122.333 120.400 0.266 0.000 2.963 288 D HA 0.227 4.867 4.640 0.000 0.000 0.361 288 D C -0.293 176.037 176.300 0.051 0.000 1.317 288 D CA -0.138 53.906 54.000 0.074 0.000 0.832 288 D CB 0.115 40.811 40.800 -0.174 0.000 1.135 288 D HN 0.693 nan 8.370 nan 0.000 0.476 289 G N 1.372 110.209 108.800 0.062 0.000 2.487 289 G HA2 0.161 4.121 3.960 0.000 0.000 0.243 289 G HA3 0.161 4.121 3.960 0.000 0.000 0.243 289 G C 0.550 175.482 174.900 0.053 0.000 0.918 289 G CA 0.910 46.036 45.100 0.043 0.000 1.260 289 G HN 1.105 nan 8.290 nan 0.000 0.408 290 E N 0.329 120.566 120.200 0.062 0.000 2.271 290 E HA -0.129 4.221 4.350 0.000 0.000 0.223 290 E C 0.478 177.132 176.600 0.089 0.000 1.223 290 E CA 1.944 58.382 56.400 0.062 0.000 0.704 290 E CB -1.395 28.331 29.700 0.043 0.000 1.194 290 E HN 1.637 nan 8.360 nan 0.000 0.375 291 R N -1.817 118.766 120.500 0.139 0.000 2.983 291 R HA 0.585 4.926 4.340 0.000 0.000 0.290 291 R C -0.193 176.298 176.300 0.318 0.000 1.327 291 R CA 0.324 56.560 56.100 0.227 0.000 1.062 291 R CB 1.035 31.476 30.300 0.235 0.000 1.307 291 R HN 1.102 nan 8.270 nan 0.000 0.389 292 R N 0.832 121.425 120.500 0.156 0.000 2.532 292 R HA 0.695 5.035 4.340 0.000 0.000 0.295 292 R C -0.582 175.572 176.300 -0.245 0.000 0.968 292 R CA -0.482 55.620 56.100 0.003 0.000 0.916 292 R CB 1.343 31.643 30.300 0.000 0.000 1.124 292 R HN 0.667 nan 8.270 nan 0.000 0.463 293 C N 1.660 120.622 119.300 -0.564 0.000 2.441 293 C HA 0.860 5.320 4.460 0.000 0.000 0.318 293 C C -0.431 174.395 174.990 -0.274 0.000 1.222 293 C CA 0.015 58.634 59.018 -0.664 0.000 1.474 293 C CB 1.068 27.882 27.740 -1.544 0.000 2.125 293 C HN 0.891 nan 8.230 nan 0.000 0.479 294 T N 5.209 119.715 114.554 -0.080 0.000 2.809 294 T HA 0.489 4.839 4.350 0.000 0.000 0.284 294 T C -0.641 174.129 174.700 0.116 0.000 0.992 294 T CA -0.344 61.777 62.100 0.035 0.000 0.957 294 T CB 1.400 70.306 68.868 0.064 0.000 0.942 294 T HN 0.564 nan 8.240 nan 0.000 0.439 295 V N 5.243 125.245 119.914 0.148 0.000 2.347 295 V HA 0.396 4.516 4.120 0.000 0.000 0.280 295 V C -0.018 176.235 176.094 0.264 0.000 1.021 295 V CA -0.800 61.616 62.300 0.193 0.000 0.847 295 V CB 0.893 32.862 31.823 0.243 0.000 0.990 295 V HN 0.734 nan 8.190 nan 0.000 0.444 296 L N 6.690 128.051 121.223 0.230 0.000 2.312 296 L HA 0.621 4.961 4.340 0.000 0.000 0.281 296 L C -0.528 176.488 176.870 0.243 0.000 1.070 296 L CA -0.532 54.425 54.840 0.196 0.000 0.805 296 L CB 0.826 42.986 42.059 0.169 0.000 1.174 296 L HN 0.781 nan 8.230 nan 0.000 0.434 297 Y N 0.167 120.515 120.300 0.080 0.000 2.571 297 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 297 Y C 0.159 176.094 175.900 0.058 0.000 1.076 297 Y CA -0.720 57.421 58.100 0.069 0.000 1.029 297 Y CB 1.533 40.039 38.460 0.078 0.000 1.308 297 Y HN 0.466 nan 8.280 nan 0.000 0.461 298 Q N 1.763 121.651 119.800 0.148 0.000 2.141 298 Q HA 0.171 4.511 4.340 0.000 0.000 0.194 298 Q C 0.406 176.543 176.000 0.229 0.000 0.975 298 Q CA 1.908 57.751 55.803 0.066 0.000 0.834 298 Q CB -0.354 28.424 28.738 0.067 0.000 0.916 298 Q HN 0.837 nan 8.270 nan 0.000 0.484 299 N N -1.241 117.623 118.700 0.273 0.000 2.631 299 N HA 0.119 4.859 4.740 0.000 0.000 0.255 299 N C -0.271 175.370 175.510 0.218 0.000 1.037 299 N CA 0.342 53.550 53.050 0.263 0.000 0.919 299 N CB 0.589 39.157 38.487 0.136 0.000 1.708 299 N HN 0.379 nan 8.380 nan 0.000 0.530 300 E N 1.059 121.356 120.200 0.162 0.000 2.349 300 E HA 0.306 4.657 4.350 0.000 0.000 0.265 300 E C -0.454 176.240 176.600 0.157 0.000 1.064 300 E CA 0.012 56.479 56.400 0.111 0.000 0.886 300 E CB 0.891 30.646 29.700 0.091 0.000 1.036 300 E HN -0.030 nan 8.360 nan 0.000 0.413 301 S N 1.879 117.626 115.700 0.078 0.000 2.528 301 S HA 0.206 4.676 4.470 0.000 0.000 0.277 301 S C 0.669 175.314 174.600 0.075 0.000 1.297 301 S CA -0.334 57.922 58.200 0.094 0.000 1.052 301 S CB 0.284 63.451 63.200 -0.056 0.000 0.917 301 S HN 0.409 nan 8.310 nan 0.000 0.492 302 L N 2.014 123.298 121.223 0.101 0.000 2.685 302 L HA 0.392 4.733 4.340 0.000 0.000 0.235 302 L C -0.813 176.067 176.870 0.018 0.000 1.070 302 L CA 0.273 55.161 54.840 0.080 0.000 0.888 302 L CB 0.138 42.266 42.059 0.115 0.000 1.203 302 L HN 0.401 nan 8.230 nan 0.000 0.499 303 L N -0.636 120.600 121.223 0.020 0.000 2.424 303 L HA 0.779 5.119 4.340 0.000 0.000 0.258 303 L C -0.822 176.016 176.870 -0.054 0.000 0.995 303 L CA -0.456 54.336 54.840 -0.080 0.000 0.821 303 L CB 2.014 44.046 42.059 -0.044 0.000 1.383 303 L HN -0.173 nan 8.230 nan 0.000 0.410 304 A N 0.795 123.497 122.820 -0.197 0.000 2.353 304 A HA 0.777 5.097 4.320 0.000 0.000 0.299 304 A C -2.067 175.379 177.584 -0.230 0.000 1.089 304 A CA -0.284 51.684 52.037 -0.115 0.000 0.736 304 A CB 0.556 19.499 19.000 -0.095 0.000 1.195 304 A HN 0.617 nan 8.150 nan 0.000 0.447 305 W N 1.518 122.771 121.300 -0.078 0.000 2.587 305 W HA 0.466 5.126 4.660 0.001 0.000 0.324 305 W C -0.356 176.087 176.519 -0.126 0.000 1.040 305 W CA -0.111 57.181 57.345 -0.088 0.000 1.222 305 W CB 1.796 31.220 29.460 -0.060 0.000 1.381 305 W HN 0.660 nan 8.180 nan 0.000 0.483 306 D N 1.626 122.123 120.400 0.161 0.000 2.280 306 D HA 0.135 4.776 4.640 0.000 0.000 0.236 306 D C 0.855 177.229 176.300 0.122 0.000 1.082 306 D CA 0.030 54.075 54.000 0.074 0.000 0.834 306 D CB 1.798 42.637 40.800 0.064 0.000 1.100 306 D HN 0.337 nan 8.370 nan 0.000 0.486 307 S N 2.822 118.566 115.700 0.072 0.000 2.400 307 S HA -0.234 4.237 4.470 0.000 0.000 0.234 307 S C 1.749 176.383 174.600 0.057 0.000 1.049 307 S CA 1.520 59.749 58.200 0.049 0.000 1.039 307 S CB -0.038 63.179 63.200 0.028 0.000 0.856 307 S HN 0.683 nan 8.310 nan 0.000 0.465 308 A N 0.033 122.894 122.820 0.067 0.000 2.238 308 A HA 0.412 4.732 4.320 0.000 0.000 0.208 308 A C 0.598 178.216 177.584 0.056 0.000 1.177 308 A CA 0.259 52.332 52.037 0.060 0.000 0.804 308 A CB -0.147 18.892 19.000 0.066 0.000 0.823 308 A HN 0.405 nan 8.150 nan 0.000 0.482 309 L N -1.059 120.197 121.223 0.054 0.000 2.362 309 L HA 0.319 4.659 4.340 0.000 0.000 0.271 309 L C 1.052 177.985 176.870 0.106 0.000 1.002 309 L CA -0.577 54.262 54.840 -0.001 0.000 0.818 309 L CB 2.165 44.087 42.059 -0.228 0.000 1.298 309 L HN 0.082 nan 8.230 nan 0.000 0.420 310 S N -0.788 114.997 115.700 0.143 0.000 2.461 310 S HA -0.025 4.445 4.470 0.000 0.000 0.228 310 S C 0.374 175.242 174.600 0.446 0.000 1.005 310 S CA 0.425 58.791 58.200 0.277 0.000 0.942 310 S CB -0.360 62.981 63.200 0.235 0.000 0.776 310 S HN 0.648 nan 8.310 nan 0.000 0.514 311 H N 0.783 120.010 119.070 0.261 0.000 2.529 311 H HA 0.507 5.063 4.556 0.000 0.000 0.348 311 H C -3.326 171.840 175.328 -0.269 0.000 1.152 311 H CA -2.879 53.222 56.048 0.089 0.000 1.202 311 H CB 0.390 30.180 29.762 0.047 0.000 1.562 311 H HN -0.062 nan 8.280 nan 0.000 0.515 312 P HA 0.053 nan 4.420 nan 0.000 0.272 312 P C 0.985 177.985 177.300 -0.499 0.000 1.223 312 P CA -0.475 61.923 63.100 -1.170 0.000 0.784 312 P CB 1.848 32.637 31.700 -1.518 0.000 0.923 313 L N 0.499 121.482 121.223 -0.401 0.000 2.093 313 L HA 0.015 4.355 4.340 0.000 0.000 0.208 313 L C 1.316 178.096 176.870 -0.151 0.000 1.085 313 L CA 1.595 56.330 54.840 -0.175 0.000 0.755 313 L CB -0.403 41.596 42.059 -0.100 0.000 0.904 313 L HN 0.520 nan 8.230 nan 0.000 0.435 314 A N -1.745 120.936 122.820 -0.232 0.000 2.610 314 A HA 0.726 5.047 4.320 0.000 0.000 0.291 314 A C -0.858 176.576 177.584 -0.250 0.000 1.086 314 A CA -0.387 51.542 52.037 -0.180 0.000 0.677 314 A CB 1.655 20.593 19.000 -0.105 0.000 1.278 314 A HN -0.087 nan 8.150 nan 0.000 0.414 315 T N 0.380 114.832 114.554 -0.170 0.000 2.923 315 T HA 0.674 5.024 4.350 0.000 0.000 0.311 315 T C 0.062 174.715 174.700 -0.078 0.000 1.183 315 T CA 0.223 62.215 62.100 -0.180 0.000 1.020 315 T CB 1.649 70.335 68.868 -0.304 0.000 1.165 315 T HN 1.803 nan 8.240 nan 0.000 0.482 316 A N 3.171 125.944 122.820 -0.077 0.000 2.448 316 A HA 0.451 4.771 4.320 0.000 0.000 0.239 316 A C -0.896 176.429 177.584 -0.431 0.000 1.080 316 A CA -0.889 51.053 52.037 -0.158 0.000 0.779 316 A CB -0.203 18.868 19.000 0.118 0.000 1.026 316 A HN 0.638 nan 8.150 nan 0.000 0.499 317 P HA -0.091 nan 4.420 nan 0.000 0.223 317 P C -0.287 176.733 177.300 -0.467 0.000 1.144 317 P CA 0.573 62.955 63.100 -1.197 0.000 0.783 317 P CB -0.216 30.614 31.700 -1.450 0.000 0.771 318 D N 0.887 121.150 120.400 -0.228 0.000 2.488 318 D HA 0.191 4.831 4.640 0.000 0.000 0.238 318 D C 0.681 176.933 176.300 -0.080 0.000 1.138 318 D CA 0.460 54.418 54.000 -0.069 0.000 0.873 318 D CB 0.581 41.396 40.800 0.025 0.000 1.183 318 D HN 0.108 nan 8.370 nan 0.000 0.458 319 A N 2.896 125.680 122.820 -0.060 0.000 2.371 319 A HA 0.489 4.809 4.320 0.000 0.000 0.257 319 A C 0.179 177.695 177.584 -0.114 0.000 1.089 319 A CA -0.319 51.672 52.037 -0.076 0.000 0.794 319 A CB 0.352 19.312 19.000 -0.066 0.000 1.029 319 A HN 0.585 nan 8.150 nan 0.000 0.488 320 I N 1.464 121.938 120.570 -0.161 0.000 2.439 320 I HA 0.353 4.524 4.170 0.000 0.000 0.285 320 I C -0.304 175.601 176.117 -0.353 0.000 1.021 320 I CA 0.135 61.314 61.300 -0.202 0.000 1.091 320 I CB 2.066 39.970 38.000 -0.160 0.000 1.242 320 I HN 0.540 nan 8.210 nan 0.000 0.439 321 S N 4.255 119.726 115.700 -0.382 0.000 2.549 321 S HA 0.632 5.102 4.470 0.000 0.000 0.280 321 S C -1.073 173.398 174.600 -0.214 0.000 1.109 321 S CA -0.625 57.281 58.200 -0.490 0.000 0.905 321 S CB 1.493 64.192 63.200 -0.835 0.000 1.081 321 S HN 0.274 nan 8.310 nan 0.000 0.477 322 Y N 1.066 121.451 120.300 0.141 0.000 2.316 322 Y HA 0.660 5.210 4.550 0.001 0.000 0.324 322 Y C -0.320 175.822 175.900 0.403 0.000 1.267 322 Y CA -1.120 57.120 58.100 0.234 0.000 1.311 322 Y CB 0.550 39.105 38.460 0.159 0.000 1.267 322 Y HN 0.616 nan 8.280 nan 0.000 0.516 323 F N 1.202 121.397 119.950 0.407 0.000 2.671 323 F HA 0.558 5.086 4.527 0.000 0.000 0.332 323 F C -1.590 174.358 175.800 0.247 0.000 1.189 323 F CA -1.098 57.082 58.000 0.299 0.000 0.988 323 F CB 0.927 40.036 39.000 0.182 0.000 1.258 323 F HN 0.175 nan 8.300 nan 0.000 0.471 324 V N 5.964 125.762 119.914 -0.193 0.000 2.348 324 V HA 0.264 4.384 4.120 0.000 0.000 0.270 324 V C 0.225 176.294 176.094 -0.043 0.000 1.037 324 V CA -0.623 61.666 62.300 -0.019 0.000 0.872 324 V CB 0.708 32.570 31.823 0.065 0.000 1.002 324 V HN 0.698 nan 8.190 nan 0.000 0.464 325 E N 2.855 123.168 120.200 0.189 0.000 2.392 325 E HA 0.557 4.907 4.350 0.000 0.000 0.256 325 E C 0.858 177.581 176.600 0.205 0.000 1.145 325 E CA 0.679 57.255 56.400 0.293 0.000 0.929 325 E CB 0.915 30.778 29.700 0.272 0.000 0.998 325 E HN 0.969 nan 8.360 nan 0.000 0.442 326 G N 0.815 109.748 108.800 0.221 0.000 2.384 326 G HA2 -0.145 3.816 3.960 0.000 0.000 0.200 326 G HA3 -0.145 3.816 3.960 0.000 0.000 0.200 326 G C -1.228 173.798 174.900 0.209 0.000 1.205 326 G CA -0.786 44.409 45.100 0.158 0.000 1.116 326 G HN 0.437 nan 8.290 nan 0.000 0.547 327 E N 1.127 121.382 120.200 0.091 0.000 2.171 327 E HA 0.621 4.971 4.350 0.000 0.000 0.271 327 E C 0.564 177.103 176.600 -0.101 0.000 0.916 327 E CA 0.486 56.907 56.400 0.035 0.000 0.774 327 E CB 1.229 30.940 29.700 0.019 0.000 1.128 327 E HN 2.242 nan 8.360 nan 0.000 0.403 328 G N 2.181 110.825 108.800 -0.261 0.000 2.352 328 G HA2 -0.181 3.780 3.960 0.000 0.000 0.324 328 G HA3 -0.181 3.780 3.960 0.000 0.000 0.324 328 G C -0.673 173.844 174.900 -0.639 0.000 1.249 328 G CA -0.947 43.958 45.100 -0.325 0.000 1.053 328 G HN 0.436 nan 8.290 nan 0.000 0.492 329 Q N 0.357 119.911 119.800 -0.408 0.000 2.264 329 Q HA 0.246 4.587 4.340 0.000 0.000 0.296 329 Q C 1.210 176.912 176.000 -0.496 0.000 1.103 329 Q CA 0.908 56.413 55.803 -0.497 0.000 0.967 329 Q CB 0.054 28.492 28.738 -0.499 0.000 1.090 329 Q HN 0.653 nan 8.270 nan 0.000 0.379 330 H N 2.234 121.090 119.070 -0.356 0.000 2.516 330 H HA 0.163 4.719 4.556 0.000 0.000 0.284 330 H C 0.207 175.295 175.328 -0.401 0.000 0.999 330 H CA 0.932 56.666 56.048 -0.524 0.000 1.303 330 H CB 0.418 29.698 29.762 -0.804 0.000 1.452 330 H HN 0.479 nan 8.280 nan 0.000 0.530 331 V N -1.285 118.478 119.914 -0.251 0.000 2.513 331 V HA 0.596 4.716 4.120 0.000 0.000 0.299 331 V C -0.881 175.035 176.094 -0.296 0.000 1.035 331 V CA -0.760 61.512 62.300 -0.047 0.000 0.889 331 V CB 1.699 33.567 31.823 0.075 0.000 0.988 331 V HN -0.070 nan 8.190 nan 0.000 0.440 332 F N 2.064 122.081 119.950 0.112 0.000 2.601 332 F HA 0.728 5.256 4.527 0.001 0.000 0.309 332 F C 0.468 176.345 175.800 0.129 0.000 1.089 332 F CA -0.428 57.621 58.000 0.081 0.000 0.940 332 F CB 2.496 41.517 39.000 0.036 0.000 1.273 332 F HN 0.837 nan 8.300 nan 0.000 0.450 333 S N 0.398 116.243 115.700 0.241 0.000 2.672 333 S HA 0.339 4.809 4.470 0.000 0.000 0.276 333 S C 0.517 175.193 174.600 0.127 0.000 1.207 333 S CA -0.590 57.693 58.200 0.138 0.000 1.002 333 S CB 1.170 64.409 63.200 0.065 0.000 0.998 333 S HN 0.742 nan 8.310 nan 0.000 0.542 334 N N 0.976 119.679 118.700 0.006 0.000 2.137 334 N HA -0.061 4.679 4.740 0.000 0.000 0.190 334 N C 1.882 177.319 175.510 -0.122 0.000 1.017 334 N CA 1.356 54.291 53.050 -0.193 0.000 0.859 334 N CB -0.533 37.527 38.487 -0.712 0.000 1.002 334 N HN 0.819 nan 8.380 nan 0.000 0.428 335 G N 0.760 109.536 108.800 -0.040 0.000 2.422 335 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 335 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 335 G C 1.121 176.034 174.900 0.022 0.000 1.146 335 G CA 0.770 45.871 45.100 0.002 0.000 0.769 335 G HN 0.244 nan 8.290 nan 0.000 0.547 336 D N 0.382 120.824 120.400 0.071 0.000 2.219 336 D HA -0.028 4.612 4.640 0.000 0.000 0.205 336 D C 2.542 178.938 176.300 0.160 0.000 0.970 336 D CA 0.330 54.424 54.000 0.156 0.000 0.851 336 D CB 0.063 41.013 40.800 0.250 0.000 0.943 336 D HN 0.284 nan 8.370 nan 0.000 0.488 337 L N 1.008 122.241 121.223 0.017 0.000 2.141 337 L HA -0.085 4.255 4.340 0.000 0.000 0.209 337 L C 1.609 178.383 176.870 -0.159 0.000 1.094 337 L CA 0.160 54.870 54.840 -0.217 0.000 0.763 337 L CB -0.592 41.276 42.059 -0.317 0.000 0.908 337 L HN -0.063 nan 8.230 nan 0.000 0.437 338 S N -0.155 115.500 115.700 -0.076 0.000 2.549 338 S HA 0.440 4.910 4.470 0.000 0.000 0.286 338 S C 0.478 175.053 174.600 -0.042 0.000 1.314 338 S CA 0.496 58.667 58.200 -0.048 0.000 1.062 338 S CB 0.255 63.449 63.200 -0.010 0.000 0.865 338 S HN 0.290 nan 8.310 nan 0.000 0.498 339 G N -0.636 108.138 108.800 -0.043 0.000 2.815 339 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 339 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 339 G C 0.317 175.202 174.900 -0.026 0.000 1.277 339 G CA 0.536 45.615 45.100 -0.034 0.000 0.795 339 G HN 1.005 nan 8.290 nan 0.000 0.528 340 N N -1.127 117.559 118.700 -0.023 0.000 2.392 340 N HA 0.300 5.040 4.740 0.000 0.000 0.177 340 N C 1.479 176.976 175.510 -0.021 0.000 1.066 340 N CA 1.887 54.926 53.050 -0.017 0.000 0.895 340 N CB -0.675 37.805 38.487 -0.012 0.000 0.988 340 N HN 0.886 nan 8.380 nan 0.000 0.457 341 D N -0.873 119.509 120.400 -0.030 0.000 1.865 341 D HA 0.059 4.700 4.640 0.000 0.000 0.279 341 D C 1.574 177.857 176.300 -0.030 0.000 1.015 341 D CA 1.954 55.936 54.000 -0.031 0.000 0.925 341 D CB -1.339 39.435 40.800 -0.042 0.000 1.252 341 D HN 0.893 nan 8.370 nan 0.000 0.480 342 H N -1.933 117.114 119.070 -0.037 0.000 2.524 342 H HA 0.583 5.139 4.556 0.000 0.000 0.299 342 H C 1.804 177.112 175.328 -0.034 0.000 1.074 342 H CA 0.729 56.758 56.048 -0.032 0.000 1.115 342 H CB -0.105 29.636 29.762 -0.035 0.000 1.522 342 H HN 1.476 nan 8.280 nan 0.000 0.543 343 G N -2.534 106.245 108.800 -0.034 0.000 2.176 343 G HA2 0.179 4.140 3.960 0.000 0.000 0.232 343 G HA3 0.179 4.140 3.960 0.000 0.000 0.232 343 G C 0.467 175.338 174.900 -0.050 0.000 0.986 343 G CA 0.190 45.272 45.100 -0.031 0.000 0.643 343 G HN 1.554 nan 8.290 nan 0.000 0.522 344 L N 0.092 121.273 121.223 -0.070 0.000 2.330 344 L HA 0.874 5.214 4.340 0.000 0.000 0.271 344 L C 0.534 177.339 176.870 -0.108 0.000 1.013 344 L CA -0.308 54.464 54.840 -0.113 0.000 0.816 344 L CB 0.973 42.949 42.059 -0.140 0.000 1.287 344 L HN 0.306 nan 8.230 nan 0.000 0.435 345 D N 1.610 121.924 120.400 -0.144 0.000 2.493 345 D HA 0.082 4.723 4.640 0.000 0.000 0.240 345 D C -1.480 174.765 176.300 -0.093 0.000 1.142 345 D CA -1.002 52.939 54.000 -0.098 0.000 0.872 345 D CB 1.765 42.507 40.800 -0.098 0.000 1.173 345 D HN 0.415 nan 8.370 nan 0.000 0.467 346 P HA -0.139 nan 4.420 nan 0.000 0.218 346 P C 1.189 178.464 177.300 -0.042 0.000 1.146 346 P CA 1.829 64.904 63.100 -0.041 0.000 0.813 346 P CB 0.158 31.845 31.700 -0.022 0.000 0.778 347 S N -0.487 115.194 115.700 -0.031 0.000 2.357 347 S HA -0.045 4.425 4.470 0.000 0.000 0.221 347 S C 2.203 176.768 174.600 -0.058 0.000 1.031 347 S CA 1.704 59.896 58.200 -0.013 0.000 0.982 347 S CB -1.785 61.453 63.200 0.062 0.000 0.853 347 S HN 0.074 nan 8.310 nan 0.000 0.458 348 V N 1.024 120.842 119.914 -0.159 0.000 2.515 348 V HA 0.254 4.374 4.120 0.000 0.000 0.250 348 V C 1.965 177.967 176.094 -0.153 0.000 1.058 348 V CA 1.842 63.995 62.300 -0.245 0.000 1.064 348 V CB -2.063 29.459 31.823 -0.502 0.000 0.675 348 V HN 0.700 nan 8.190 nan 0.000 0.461 349 R N 0.994 121.420 120.500 -0.122 0.000 2.474 349 R HA 0.461 4.801 4.340 0.000 0.000 0.339 349 R C 1.331 177.599 176.300 -0.054 0.000 1.033 349 R CA 0.968 57.018 56.100 -0.083 0.000 0.997 349 R CB -1.255 29.003 30.300 -0.069 0.000 0.963 349 R HN 2.182 nan 8.270 nan 0.000 0.438 350 G N 1.239 110.012 108.800 -0.044 0.000 2.296 350 G HA2 -0.152 3.808 3.960 0.000 0.000 0.188 350 G HA3 -0.152 3.808 3.960 0.000 0.000 0.188 350 G C 0.341 175.232 174.900 -0.014 0.000 1.000 350 G CA -0.001 45.085 45.100 -0.024 0.000 0.672 350 G HN 0.713 nan 8.290 nan 0.000 0.483 351 R N 0.833 121.321 120.500 -0.020 0.000 2.668 351 R HA 0.676 5.016 4.340 0.000 0.000 0.279 351 R C 0.208 176.515 176.300 0.011 0.000 0.976 351 R CA -0.052 56.050 56.100 0.003 0.000 0.978 351 R CB 1.027 31.331 30.300 0.007 0.000 1.133 351 R HN 0.318 nan 8.270 nan 0.000 0.484 352 K N 1.104 121.529 120.400 0.041 0.000 2.339 352 K HA 0.517 4.837 4.320 0.000 0.000 0.286 352 K C -0.344 176.313 176.600 0.094 0.000 1.050 352 K CA -0.117 56.205 56.287 0.059 0.000 0.956 352 K CB 1.022 33.560 32.500 0.062 0.000 0.990 352 K HN 0.714 nan 8.250 nan 0.000 0.475 353 A N 1.205 124.082 122.820 0.096 0.000 2.340 353 A HA 0.890 5.210 4.320 0.000 0.000 0.331 353 A C 0.063 177.778 177.584 0.219 0.000 1.140 353 A CA -0.084 52.039 52.037 0.143 0.000 0.801 353 A CB 1.228 20.260 19.000 0.053 0.000 1.234 353 A HN 1.688 nan 8.150 nan 0.000 0.469 354 A N 0.770 123.772 122.820 0.303 0.000 2.386 354 A HA 0.771 5.092 4.320 0.000 0.000 0.308 354 A C -0.984 176.824 177.584 0.374 0.000 1.128 354 A CA -0.536 51.688 52.037 0.311 0.000 0.789 354 A CB 1.387 20.544 19.000 0.261 0.000 1.325 354 A HN 1.203 nan 8.150 nan 0.000 0.437 355 V N 1.649 121.760 119.914 0.330 0.000 2.409 355 V HA 0.430 4.550 4.120 0.000 0.000 0.291 355 V C -0.555 175.648 176.094 0.182 0.000 1.020 355 V CA -0.061 62.399 62.300 0.266 0.000 0.848 355 V CB 0.999 32.970 31.823 0.247 0.000 0.990 355 V HN 0.678 nan 8.190 nan 0.000 0.430 356 I N 3.709 124.363 120.570 0.140 0.000 2.474 356 I HA 0.769 4.939 4.170 0.000 0.000 0.294 356 I C 0.295 176.424 176.117 0.021 0.000 1.005 356 I CA -0.615 60.754 61.300 0.115 0.000 1.113 356 I CB 2.050 40.188 38.000 0.229 0.000 1.289 356 I HN 0.672 nan 8.210 nan 0.000 0.436 357 A N 7.438 130.273 122.820 0.024 0.000 2.317 357 A HA 0.845 5.165 4.320 0.000 0.000 0.327 357 A C -0.854 176.739 177.584 0.014 0.000 1.178 357 A CA -0.489 51.542 52.037 -0.011 0.000 0.817 357 A CB 0.805 19.799 19.000 -0.011 0.000 1.189 357 A HN 0.675 nan 8.150 nan 0.000 0.489 358 L N 3.801 125.024 121.223 0.001 0.000 2.333 358 L HA 0.438 4.778 4.340 0.000 0.000 0.280 358 L C -2.223 174.666 176.870 0.033 0.000 1.004 358 L CA -2.216 52.652 54.840 0.046 0.000 0.820 358 L CB 2.321 44.428 42.059 0.079 0.000 1.247 358 L HN 0.509 nan 8.230 nan 0.000 0.416 359 P HA 0.041 nan 4.420 nan 0.000 0.267 359 P C -0.359 176.957 177.300 0.027 0.000 1.205 359 P CA -0.177 62.944 63.100 0.035 0.000 0.765 359 P CB 0.970 32.686 31.700 0.027 0.000 0.828 360 A N 3.766 126.596 122.820 0.018 0.000 2.483 360 A HA 0.400 4.720 4.320 0.000 0.000 0.238 360 A C 0.805 178.374 177.584 -0.026 0.000 1.070 360 A CA 0.043 52.052 52.037 -0.047 0.000 0.770 360 A CB -0.336 18.565 19.000 -0.164 0.000 1.008 360 A HN 0.674 nan 8.150 nan 0.000 0.497 361 A N 1.109 123.903 122.820 -0.042 0.000 2.445 361 A HA 0.502 4.822 4.320 0.000 0.000 0.242 361 A C 1.641 179.203 177.584 -0.037 0.000 1.075 361 A CA 0.320 52.336 52.037 -0.035 0.000 0.777 361 A CB -0.363 18.612 19.000 -0.043 0.000 1.013 361 A HN 2.162 nan 8.150 nan 0.000 0.493 362 A N 2.849 125.655 122.820 -0.024 0.000 1.915 362 A HA -0.144 4.176 4.320 0.000 0.000 0.220 362 A C -0.157 177.411 177.584 -0.027 0.000 1.198 362 A CA 2.359 54.386 52.037 -0.018 0.000 0.647 362 A CB -1.940 17.050 19.000 -0.017 0.000 0.825 362 A HN 0.657 nan 8.150 nan 0.000 0.456 363 P HA -0.086 nan 4.420 nan 0.000 0.223 363 P C 0.967 178.243 177.300 -0.041 0.000 1.144 363 P CA 0.698 63.772 63.100 -0.043 0.000 0.783 363 P CB 0.030 31.694 31.700 -0.060 0.000 0.771 364 L N -1.047 120.140 121.223 -0.060 0.000 2.416 364 L HA 0.043 4.384 4.340 0.000 0.000 0.216 364 L C 1.959 178.722 176.870 -0.177 0.000 1.098 364 L CA 1.350 56.132 54.840 -0.096 0.000 0.840 364 L CB -1.465 40.493 42.059 -0.169 0.000 0.981 364 L HN -0.023 nan 8.230 nan 0.000 0.462 365 S N -0.601 115.031 115.700 -0.113 0.000 2.603 365 S HA 0.042 4.512 4.470 0.000 0.000 0.229 365 S C 0.436 175.052 174.600 0.027 0.000 0.972 365 S CA -0.036 58.141 58.200 -0.039 0.000 0.935 365 S CB -0.630 62.643 63.200 0.122 0.000 0.769 365 S HN 0.626 nan 8.310 nan 0.000 0.536 366 E N -1.957 118.241 120.200 -0.004 0.000 2.432 366 E HA 0.559 4.909 4.350 0.000 0.000 0.279 366 E C 0.217 176.828 176.600 0.018 0.000 1.099 366 E CA -0.939 55.477 56.400 0.025 0.000 0.859 366 E CB 0.329 30.048 29.700 0.032 0.000 1.402 366 E HN 0.499 nan 8.360 nan 0.000 0.451 367 G N 0.214 109.029 108.800 0.025 0.000 2.562 367 G HA2 -0.310 3.650 3.960 0.000 0.000 0.250 367 G HA3 -0.310 3.650 3.960 0.000 0.000 0.250 367 G C 0.637 175.556 174.900 0.031 0.000 1.269 367 G CA 0.086 45.199 45.100 0.022 0.000 0.919 367 G HN 0.556 nan 8.290 nan 0.000 0.574 368 L N 0.403 121.641 121.223 0.026 0.000 2.083 368 L HA -0.045 4.295 4.340 0.000 0.000 0.209 368 L C 3.108 180.007 176.870 0.049 0.000 1.083 368 L CA 1.209 56.068 54.840 0.031 0.000 0.752 368 L CB -0.578 41.493 42.059 0.020 0.000 0.899 368 L HN 0.522 nan 8.230 nan 0.000 0.433 369 I N -0.180 120.425 120.570 0.058 0.000 2.226 369 I HA -0.286 3.884 4.170 0.000 0.000 0.245 369 I C 2.572 178.828 176.117 0.233 0.000 1.100 369 I CA 1.490 62.863 61.300 0.123 0.000 1.374 369 I CB -0.844 37.232 38.000 0.127 0.000 1.057 369 I HN 0.275 nan 8.210 nan 0.000 0.413 370 L N 1.313 122.612 121.223 0.127 0.000 2.046 370 L HA -0.244 4.096 4.340 0.000 0.000 0.208 370 L C 2.875 179.823 176.870 0.130 0.000 1.077 370 L CA 2.623 57.513 54.840 0.084 0.000 0.747 370 L CB -1.201 40.859 42.059 0.002 0.000 0.896 370 L HN 0.373 nan 8.230 nan 0.000 0.432 371 Q N -1.309 118.548 119.800 0.094 0.000 2.084 371 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 371 Q C 2.529 178.576 176.000 0.079 0.000 0.978 371 Q CA 2.103 57.953 55.803 0.078 0.000 0.844 371 Q CB -1.549 27.221 28.738 0.053 0.000 0.898 371 Q HN 0.648 nan 8.270 nan 0.000 0.426 372 S N -1.040 114.698 115.700 0.063 0.000 2.370 372 S HA -0.110 4.360 4.470 0.000 0.000 0.226 372 S C 1.752 176.333 174.600 -0.032 0.000 1.033 372 S CA 1.536 59.732 58.200 -0.007 0.000 1.011 372 S CB -0.498 62.667 63.200 -0.059 0.000 0.852 372 S HN 0.656 nan 8.310 nan 0.000 0.457 373 F N 1.617 121.555 119.950 -0.020 0.000 2.146 373 F HA 0.047 4.574 4.527 0.000 0.000 0.298 373 F C 2.575 178.383 175.800 0.012 0.000 1.096 373 F CA 0.949 58.934 58.000 -0.025 0.000 1.275 373 F CB -0.686 38.259 39.000 -0.092 0.000 1.008 373 F HN 0.272 nan 8.300 nan 0.000 0.480 374 A N -0.046 122.900 122.820 0.210 0.000 1.908 374 A HA -0.211 4.109 4.320 0.000 0.000 0.218 374 A C 1.923 179.581 177.584 0.124 0.000 1.181 374 A CA 2.133 54.271 52.037 0.168 0.000 0.627 374 A CB -0.813 18.265 19.000 0.129 0.000 0.818 374 A HN 0.281 nan 8.150 nan 0.000 0.445 375 D N -0.654 119.795 120.400 0.082 0.000 2.097 375 D HA -0.141 4.499 4.640 0.000 0.000 0.195 375 D C 1.913 178.244 176.300 0.051 0.000 0.989 375 D CA 1.683 55.714 54.000 0.051 0.000 0.827 375 D CB -0.389 40.426 40.800 0.024 0.000 0.966 375 D HN 0.601 nan 8.370 nan 0.000 0.456 376 E N 0.575 120.797 120.200 0.037 0.000 2.058 376 E HA -0.119 4.231 4.350 0.000 0.000 0.194 376 E C 2.176 178.827 176.600 0.085 0.000 0.997 376 E CA 0.819 57.237 56.400 0.030 0.000 0.801 376 E CB -0.368 29.316 29.700 -0.027 0.000 0.746 376 E HN 0.231 nan 8.360 nan 0.000 0.450 377 L N -0.081 121.226 121.223 0.141 0.000 2.131 377 L HA -0.116 4.224 4.340 0.000 0.000 0.210 377 L C 2.511 179.500 176.870 0.198 0.000 1.092 377 L CA 0.991 55.952 54.840 0.202 0.000 0.759 377 L CB -0.565 41.667 42.059 0.289 0.000 0.903 377 L HN 0.220 nan 8.230 nan 0.000 0.435 378 A N -0.183 122.724 122.820 0.144 0.000 1.902 378 A HA -0.261 4.059 4.320 0.000 0.000 0.217 378 A C 2.237 179.870 177.584 0.082 0.000 1.181 378 A CA 1.621 53.718 52.037 0.099 0.000 0.623 378 A CB -0.465 18.572 19.000 0.061 0.000 0.818 378 A HN 0.498 nan 8.150 nan 0.000 0.443 379 Q N -1.092 118.750 119.800 0.071 0.000 2.226 379 Q HA -0.046 4.295 4.340 0.000 0.000 0.204 379 Q C 0.804 176.841 176.000 0.062 0.000 0.975 379 Q CA 0.908 56.742 55.803 0.051 0.000 0.866 379 Q CB -0.186 28.574 28.738 0.036 0.000 0.915 379 Q HN 0.524 nan 8.270 nan 0.000 0.440 380 L N -0.754 120.527 121.223 0.096 0.000 2.653 380 L HA 0.222 4.562 4.340 0.000 0.000 0.232 380 L C 1.146 178.105 176.870 0.149 0.000 1.169 380 L CA 0.791 55.697 54.840 0.110 0.000 0.951 380 L CB 0.220 42.357 42.059 0.131 0.000 1.181 380 L HN 0.308 nan 8.230 nan 0.000 0.460 381 G N -1.205 107.674 108.800 0.132 0.000 2.225 381 G HA2 -0.392 3.569 3.960 0.000 0.000 0.254 381 G HA3 -0.392 3.569 3.960 0.000 0.000 0.254 381 G C 0.273 175.300 174.900 0.213 0.000 0.988 381 G CA 0.121 45.303 45.100 0.137 0.000 0.625 381 G HN 0.332 nan 8.290 nan 0.000 0.527 382 Y N 0.667 121.066 120.300 0.165 0.000 2.383 382 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 382 Y C 0.670 176.649 175.900 0.131 0.000 0.986 382 Y CA -0.920 57.296 58.100 0.193 0.000 1.175 382 Y CB 0.720 39.304 38.460 0.207 0.000 1.152 382 Y HN -0.032 nan 8.280 nan 0.000 0.511 383 L N 6.607 127.552 121.223 -0.463 0.000 3.066 383 L HA 0.417 4.757 4.340 0.000 0.000 0.265 383 L C 1.070 177.643 176.870 -0.495 0.000 1.232 383 L CA 0.107 54.743 54.840 -0.340 0.000 1.031 383 L CB 0.235 42.211 42.059 -0.139 0.000 1.379 383 L HN 0.791 nan 8.230 nan 0.000 0.563 384 G N -0.018 108.088 108.800 -1.158 0.000 2.525 384 G HA2 0.525 4.486 3.960 0.000 0.000 0.287 384 G HA3 0.525 4.486 3.960 0.000 0.000 0.287 384 G C -2.391 172.432 174.900 -0.128 0.000 1.350 384 G CA -0.629 44.109 45.100 -0.603 0.000 1.039 384 G HN -0.002 nan 8.290 nan 0.000 0.513 385 P HA 0.218 nan 4.420 nan 0.000 0.281 385 P C -1.368 176.127 177.300 0.325 0.000 1.281 385 P CA -0.635 62.575 63.100 0.183 0.000 0.811 385 P CB 1.111 32.870 31.700 0.098 0.000 1.154 386 Y N 0.411 120.782 120.300 0.117 0.000 2.402 386 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 386 Y C -0.419 175.492 175.900 0.019 0.000 1.076 386 Y CA -0.706 57.430 58.100 0.060 0.000 1.299 386 Y CB 0.415 38.882 38.460 0.012 0.000 1.197 386 Y HN 0.450 nan 8.280 nan 0.000 0.517 387 A N 8.735 131.405 122.820 -0.251 0.000 2.664 387 A HA 0.439 4.760 4.320 0.000 0.000 0.338 387 A C -2.741 174.524 177.584 -0.531 0.000 1.280 387 A CA -1.856 49.959 52.037 -0.370 0.000 0.809 387 A CB -0.164 18.745 19.000 -0.151 0.000 1.114 387 A HN 0.662 nan 8.150 nan 0.000 0.479 388 P HA 0.025 nan 4.420 nan 0.000 0.260 388 P C 1.369 178.529 177.300 -0.234 0.000 1.172 388 P CA 0.135 62.905 63.100 -0.550 0.000 0.760 388 P CB 0.709 32.129 31.700 -0.466 0.000 0.773 389 V N -0.097 119.744 119.914 -0.123 0.000 2.720 389 V HA -0.111 4.009 4.120 0.000 0.000 0.256 389 V C 0.947 177.005 176.094 -0.059 0.000 1.082 389 V CA 1.712 63.969 62.300 -0.071 0.000 1.101 389 V CB -1.958 29.846 31.823 -0.032 0.000 0.693 389 V HN 0.494 nan 8.190 nan 0.000 0.479 390 D N 0.000 120.363 120.400 -0.061 0.000 6.856 390 D HA 0.000 4.640 4.640 0.000 0.000 0.175 390 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 390 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 390 D HN 0.000 nan 8.370 nan 0.000 0.683