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 1ce8_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.009 0.000 1.063 2 I CA 0.000 61.304 61.300 0.007 0.000 1.566 2 I CB 0.000 38.004 38.000 0.007 0.000 1.214 3 K N 5.237 125.642 120.400 0.008 0.000 2.220 3 K HA 0.468 4.789 4.320 0.001 0.000 0.283 3 K C -0.024 176.583 176.600 0.012 0.000 1.098 3 K CA -0.115 56.177 56.287 0.008 0.000 0.928 3 K CB 0.519 33.022 32.500 0.006 0.000 1.214 3 K HN 0.636 nan 8.250 nan 0.000 0.442 4 S N 1.478 117.188 115.700 0.017 0.000 2.603 4 S HA 0.584 5.054 4.470 0.001 0.000 0.268 4 S C -0.355 174.257 174.600 0.019 0.000 1.317 4 S CA -0.625 57.590 58.200 0.026 0.000 1.012 4 S CB 1.229 64.451 63.200 0.037 0.000 0.926 4 S HN 0.671 nan 8.310 nan 0.000 0.539 5 A N 1.348 124.182 122.820 0.023 0.000 2.604 5 A HA 0.770 5.091 4.320 0.001 0.000 0.295 5 A C -1.591 175.985 177.584 -0.013 0.000 1.067 5 A CA -0.672 51.366 52.037 0.002 0.000 0.683 5 A CB 1.161 20.157 19.000 -0.007 0.000 1.281 5 A HN 0.819 nan 8.150 nan 0.000 0.407 6 L N 1.047 122.243 121.223 -0.044 0.000 2.466 6 L HA 0.929 5.269 4.340 0.001 0.000 0.258 6 L C -2.072 174.753 176.870 -0.076 0.000 0.973 6 L CA -0.711 54.063 54.840 -0.110 0.000 0.826 6 L CB 2.079 44.035 42.059 -0.170 0.000 1.372 6 L HN 1.027 nan 8.230 nan 0.000 0.409 7 L N 4.846 126.032 121.223 -0.062 0.000 2.381 7 L HA 0.884 5.225 4.340 0.001 0.000 0.274 7 L C -1.682 175.226 176.870 0.063 0.000 0.988 7 L CA -0.291 54.553 54.840 0.007 0.000 0.824 7 L CB 2.040 44.110 42.059 0.017 0.000 1.263 7 L HN 0.453 nan 8.230 nan 0.000 0.410 8 V N 5.586 125.522 119.914 0.037 0.000 2.709 8 V HA 0.492 4.612 4.120 0.001 0.000 0.308 8 V C -0.071 176.058 176.094 0.058 0.000 1.062 8 V CA -0.666 61.661 62.300 0.046 0.000 0.901 8 V CB 1.759 33.581 31.823 -0.003 0.000 1.003 8 V HN 0.694 nan 8.190 nan 0.000 0.425 9 L N 2.007 123.283 121.223 0.089 0.000 2.379 9 L HA 0.439 4.779 4.340 0.001 0.000 0.269 9 L C 1.680 178.583 176.870 0.054 0.000 1.084 9 L CA -0.290 54.598 54.840 0.080 0.000 0.802 9 L CB 1.400 43.533 42.059 0.123 0.000 1.175 9 L HN 0.825 nan 8.230 nan 0.000 0.448 10 E N 1.158 121.391 120.200 0.054 0.000 2.108 10 E HA -0.304 4.047 4.350 0.001 0.000 0.203 10 E C 1.142 177.768 176.600 0.044 0.000 1.022 10 E CA 2.185 58.617 56.400 0.054 0.000 0.823 10 E CB 0.135 29.873 29.700 0.063 0.000 0.744 10 E HN 0.832 nan 8.360 nan 0.000 0.456 11 D N -1.422 119.004 120.400 0.044 0.000 2.378 11 D HA -0.031 4.610 4.640 0.001 0.000 0.227 11 D C 1.247 177.558 176.300 0.019 0.000 1.012 11 D CA 1.028 55.047 54.000 0.032 0.000 0.905 11 D CB 0.116 40.937 40.800 0.035 0.000 0.895 11 D HN 0.405 nan 8.370 nan 0.000 0.532 12 G N -0.697 108.114 108.800 0.017 0.000 2.195 12 G HA2 -0.256 3.704 3.960 0.001 0.000 0.246 12 G HA3 -0.256 3.704 3.960 0.001 0.000 0.246 12 G C 0.407 175.291 174.900 -0.027 0.000 0.984 12 G CA 0.277 45.376 45.100 -0.001 0.000 0.633 12 G HN 0.471 nan 8.290 nan 0.000 0.525 13 T N 1.939 116.478 114.554 -0.025 0.000 2.870 13 T HA 0.476 4.826 4.350 0.001 0.000 0.300 13 T C 0.338 174.946 174.700 -0.153 0.000 0.989 13 T CA 0.450 62.484 62.100 -0.110 0.000 1.139 13 T CB 1.170 70.004 68.868 -0.056 0.000 0.920 13 T HN 0.469 nan 8.240 nan 0.000 0.537 14 Q N 1.681 121.293 119.800 -0.313 0.000 2.306 14 Q HA 0.583 4.924 4.340 0.001 0.000 0.265 14 Q C -1.236 174.410 176.000 -0.590 0.000 1.022 14 Q CA -0.615 55.012 55.803 -0.294 0.000 0.853 14 Q CB 1.705 30.353 28.738 -0.149 0.000 1.327 14 Q HN 0.575 nan 8.270 nan 0.000 0.449 15 F N 1.176 121.029 119.950 -0.162 0.000 2.553 15 F HA 0.294 4.822 4.527 0.001 0.000 0.335 15 F C -0.224 175.448 175.800 -0.213 0.000 1.148 15 F CA -0.738 57.198 58.000 -0.107 0.000 0.963 15 F CB 1.281 40.231 39.000 -0.082 0.000 1.217 15 F HN 0.416 nan 8.300 nan 0.000 0.441 16 H N 2.202 121.330 119.070 0.095 0.000 2.517 16 H HA 0.691 5.248 4.556 0.001 0.000 0.317 16 H C 0.251 175.608 175.328 0.048 0.000 1.080 16 H CA -0.192 55.885 56.048 0.049 0.000 1.301 16 H CB 1.745 31.511 29.762 0.006 0.000 1.425 16 H HN 0.885 nan 8.280 nan 0.000 0.471 17 G N 2.204 111.072 108.800 0.113 0.000 2.933 17 G HA2 0.358 4.318 3.960 0.001 0.000 0.203 17 G HA3 0.358 4.318 3.960 0.001 0.000 0.203 17 G C -0.994 173.930 174.900 0.041 0.000 1.170 17 G CA -0.780 44.358 45.100 0.064 0.000 0.880 17 G HN 0.558 nan 8.290 nan 0.000 0.573 18 R N -0.660 119.849 120.500 0.014 0.000 2.744 18 R HA 0.737 5.078 4.340 0.001 0.000 0.279 18 R C -0.720 175.577 176.300 -0.004 0.000 0.977 18 R CA -0.331 55.773 56.100 0.007 0.000 0.906 18 R CB 1.907 32.209 30.300 0.003 0.000 1.197 18 R HN 0.841 nan 8.270 nan 0.000 0.463 19 A N 3.695 126.514 122.820 -0.002 0.000 2.366 19 A HA 0.398 4.718 4.320 0.001 0.000 0.272 19 A C 0.696 178.276 177.584 -0.007 0.000 1.135 19 A CA -0.662 51.371 52.037 -0.006 0.000 0.804 19 A CB -0.169 18.830 19.000 -0.002 0.000 1.064 19 A HN 0.859 nan 8.150 nan 0.000 0.499 20 I N -0.092 120.472 120.570 -0.011 0.000 4.338 20 I HA 0.473 4.643 4.170 0.001 0.000 0.329 20 I C 0.693 176.811 176.117 0.001 0.000 1.378 20 I CA 0.126 61.421 61.300 -0.008 0.000 1.170 20 I CB 0.332 38.320 38.000 -0.021 0.000 1.206 20 I HN 0.546 nan 8.210 nan 0.000 0.432 21 G N 1.022 109.822 108.800 -0.001 0.000 3.217 21 G HA2 0.777 4.738 3.960 0.001 0.000 0.213 21 G HA3 0.777 4.738 3.960 0.001 0.000 0.213 21 G C -0.413 174.489 174.900 0.004 0.000 1.294 21 G CA -0.309 44.795 45.100 0.007 0.000 0.987 21 G HN 0.306 nan 8.290 nan 0.000 0.584 22 A N -1.053 121.768 122.820 0.002 0.000 2.387 22 A HA 0.555 4.875 4.320 0.001 0.000 0.251 22 A C 0.532 178.114 177.584 -0.003 0.000 1.113 22 A CA 0.342 52.378 52.037 -0.002 0.000 0.794 22 A CB -0.265 18.732 19.000 -0.005 0.000 1.069 22 A HN 0.570 nan 8.150 nan 0.000 0.506 23 T N 0.250 114.803 114.554 -0.003 0.000 2.806 23 T HA 0.620 4.970 4.350 0.001 0.000 0.290 23 T C 0.544 175.243 174.700 -0.002 0.000 0.966 23 T CA 0.739 62.838 62.100 -0.002 0.000 1.060 23 T CB 0.984 69.852 68.868 -0.001 0.000 0.927 23 T HN 1.784 nan 8.240 nan 0.000 0.485 24 G N 1.881 110.679 108.800 -0.002 0.000 2.332 24 G HA2 0.369 4.329 3.960 0.001 0.000 0.265 24 G HA3 0.369 4.329 3.960 0.001 0.000 0.265 24 G C -0.894 174.003 174.900 -0.004 0.000 1.329 24 G CA -0.207 44.892 45.100 -0.001 0.000 0.949 24 G HN 1.056 nan 8.290 nan 0.000 0.476 25 S N -0.850 114.849 115.700 -0.002 0.000 2.536 25 S HA 0.951 5.422 4.470 0.001 0.000 0.298 25 S C -0.291 174.303 174.600 -0.010 0.000 1.083 25 S CA 0.570 58.766 58.200 -0.006 0.000 0.995 25 S CB 1.890 65.090 63.200 0.001 0.000 1.058 25 S HN 2.430 nan 8.310 nan 0.000 0.488 26 A N 2.056 124.861 122.820 -0.025 0.000 2.398 26 A HA 0.763 5.084 4.320 0.001 0.000 0.301 26 A C -1.159 176.380 177.584 -0.076 0.000 1.041 26 A CA -0.718 51.294 52.037 -0.042 0.000 0.711 26 A CB 1.540 20.512 19.000 -0.047 0.000 1.240 26 A HN 1.194 nan 8.150 nan 0.000 0.420 27 V N 1.174 121.022 119.914 -0.109 0.000 2.588 27 V HA 0.949 5.070 4.120 0.001 0.000 0.304 27 V C 0.494 176.256 176.094 -0.554 0.000 1.042 27 V CA 0.262 62.428 62.300 -0.223 0.000 0.877 27 V CB 1.307 33.085 31.823 -0.076 0.000 0.996 27 V HN 1.761 nan 8.190 nan 0.000 0.425 28 G N 2.700 111.030 108.800 -0.784 0.000 2.342 28 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 28 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 28 G C -1.552 172.930 174.900 -0.696 0.000 1.313 28 G CA -0.667 43.753 45.100 -1.133 0.000 0.830 28 G HN 0.776 nan 8.290 nan 0.000 0.506 29 E N -0.273 119.691 120.200 -0.394 0.000 2.338 29 E HA 0.449 4.799 4.350 0.001 0.000 0.272 29 E C -0.364 176.181 176.600 -0.093 0.000 1.029 29 E CA -0.483 55.859 56.400 -0.096 0.000 0.872 29 E CB 1.197 30.941 29.700 0.072 0.000 1.015 29 E HN 0.246 nan 8.360 nan 0.000 0.417 30 V N 5.842 125.716 119.914 -0.066 0.000 2.432 30 V HA 0.292 4.413 4.120 0.001 0.000 0.275 30 V C 0.216 176.279 176.094 -0.052 0.000 1.043 30 V CA -0.314 61.946 62.300 -0.068 0.000 0.925 30 V CB 0.872 32.659 31.823 -0.059 0.000 0.985 30 V HN 0.578 nan 8.190 nan 0.000 0.466 31 V N 3.317 123.171 119.914 -0.101 0.000 3.102 31 V HA 0.850 4.971 4.120 0.001 0.000 0.312 31 V C -0.999 175.023 176.094 -0.121 0.000 1.135 31 V CA -1.030 61.151 62.300 -0.199 0.000 1.022 31 V CB 2.178 33.707 31.823 -0.490 0.000 1.056 31 V HN 0.753 nan 8.190 nan 0.000 0.436 32 F N 1.067 120.921 119.950 -0.159 0.000 2.532 32 F HA 0.795 5.322 4.527 0.001 0.000 0.321 32 F C -0.812 174.995 175.800 0.012 0.000 1.089 32 F CA -0.955 56.985 58.000 -0.099 0.000 0.926 32 F CB 1.761 40.696 39.000 -0.109 0.000 1.168 32 F HN 0.677 nan 8.300 nan 0.000 0.459 33 N N 1.678 120.500 118.700 0.205 0.000 2.354 33 N HA 0.207 4.948 4.740 0.001 0.000 0.287 33 N C 0.212 175.889 175.510 0.279 0.000 1.016 33 N CA -0.110 53.073 53.050 0.221 0.000 0.871 33 N CB 2.192 40.768 38.487 0.149 0.000 1.299 33 N HN 0.919 nan 8.380 nan 0.000 0.482 34 T N -0.971 113.769 114.554 0.310 0.000 3.129 34 T HA 0.126 4.476 4.350 0.001 0.000 0.251 34 T C 0.300 175.124 174.700 0.206 0.000 1.117 34 T CA -0.177 62.083 62.100 0.265 0.000 1.034 34 T CB -0.292 68.744 68.868 0.279 0.000 0.968 34 T HN 0.282 nan 8.240 nan 0.000 0.526 35 S N 2.197 118.010 115.700 0.189 0.000 2.515 35 S HA 0.218 4.689 4.470 0.001 0.000 0.285 35 S C 1.121 175.801 174.600 0.134 0.000 1.265 35 S CA -0.263 58.024 58.200 0.145 0.000 1.079 35 S CB 0.356 63.632 63.200 0.128 0.000 0.877 35 S HN 0.430 nan 8.310 nan 0.000 0.493 36 M N 2.022 121.655 119.600 0.056 0.000 2.562 36 M HA 0.003 4.483 4.480 0.001 0.000 0.257 36 M C 0.901 177.162 176.300 -0.066 0.000 1.099 36 M CA 0.466 55.721 55.300 -0.075 0.000 1.099 36 M CB -0.352 32.072 32.600 -0.294 0.000 1.427 36 M HN 0.766 nan 8.290 nan 0.000 0.489 37 T N -4.085 110.473 114.554 0.008 0.000 2.864 37 T HA 0.679 5.029 4.350 0.001 0.000 0.299 37 T C 0.576 175.269 174.700 -0.011 0.000 1.166 37 T CA -0.072 62.031 62.100 0.005 0.000 1.007 37 T CB 2.096 70.936 68.868 -0.046 0.000 1.219 37 T HN 0.275 nan 8.240 nan 0.000 0.506 38 G N 0.439 109.157 108.800 -0.136 0.000 2.159 38 G HA2 -0.317 3.644 3.960 0.001 0.000 0.227 38 G HA3 -0.317 3.644 3.960 0.001 0.000 0.227 38 G C 0.546 175.328 174.900 -0.197 0.000 0.986 38 G CA 0.813 45.811 45.100 -0.170 0.000 0.651 38 G HN 1.471 nan 8.290 nan 0.000 0.523 39 Y N -0.507 119.774 120.300 -0.031 0.000 2.102 39 Y HA -0.203 4.347 4.550 0.001 0.000 0.280 39 Y C 2.487 178.343 175.900 -0.073 0.000 1.178 39 Y CA 2.310 60.383 58.100 -0.045 0.000 1.146 39 Y CB -0.818 37.623 38.460 -0.031 0.000 0.968 39 Y HN 0.430 nan 8.280 nan 0.000 0.504 40 Q N 0.427 119.960 119.800 -0.446 0.000 2.050 40 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 40 Q C 2.020 177.942 176.000 -0.130 0.000 0.980 40 Q CA 2.144 57.798 55.803 -0.248 0.000 0.840 40 Q CB -0.070 28.414 28.738 -0.422 0.000 0.898 40 Q HN 0.675 nan 8.270 nan 0.000 0.424 41 E N 0.392 120.496 120.200 -0.159 0.000 2.085 41 E HA -0.192 4.158 4.350 0.001 0.000 0.194 41 E C 1.855 178.470 176.600 0.025 0.000 0.994 41 E CA 1.469 57.832 56.400 -0.062 0.000 0.801 41 E CB -0.134 29.521 29.700 -0.076 0.000 0.743 41 E HN 0.410 nan 8.360 nan 0.000 0.453 42 I N 0.270 120.852 120.570 0.020 0.000 2.226 42 I HA -0.274 3.896 4.170 0.001 0.000 0.245 42 I C 2.068 178.199 176.117 0.023 0.000 1.100 42 I CA 0.970 62.310 61.300 0.066 0.000 1.374 42 I CB -0.134 37.856 38.000 -0.016 0.000 1.057 42 I HN 0.111 nan 8.210 nan 0.000 0.413 43 L N 0.072 121.296 121.223 0.001 0.000 2.141 43 L HA -0.163 4.177 4.340 0.001 0.000 0.209 43 L C 2.461 179.401 176.870 0.116 0.000 1.094 43 L CA 1.728 56.578 54.840 0.017 0.000 0.763 43 L CB -0.753 41.342 42.059 0.060 0.000 0.908 43 L HN 0.411 nan 8.230 nan 0.000 0.437 44 T N -4.486 110.147 114.554 0.132 0.000 3.129 44 T HA -0.030 4.321 4.350 0.001 0.000 0.251 44 T C 0.560 175.432 174.700 0.288 0.000 1.117 44 T CA -0.293 61.912 62.100 0.175 0.000 1.034 44 T CB -0.331 68.608 68.868 0.119 0.000 0.968 44 T HN 0.033 nan 8.240 nan 0.000 0.526 45 D N 2.497 123.076 120.400 0.298 0.000 2.325 45 D HA 0.233 4.874 4.640 0.001 0.000 0.251 45 D C -1.679 174.753 176.300 0.220 0.000 1.196 45 D CA -2.676 51.472 54.000 0.247 0.000 0.866 45 D CB 1.783 42.742 40.800 0.264 0.000 1.101 45 D HN -0.025 nan 8.370 nan 0.000 0.476 46 P HA -0.123 nan 4.420 nan 0.000 0.218 46 P C 1.066 178.295 177.300 -0.118 0.000 1.146 46 P CA 0.919 63.788 63.100 -0.384 0.000 0.813 46 P CB 0.191 31.564 31.700 -0.545 0.000 0.778 47 S N -2.215 113.436 115.700 -0.081 0.000 2.493 47 S HA -0.152 4.318 4.470 0.001 0.000 0.243 47 S C 1.099 175.595 174.600 -0.174 0.000 0.991 47 S CA 0.985 59.108 58.200 -0.128 0.000 0.957 47 S CB -1.007 62.085 63.200 -0.180 0.000 0.756 47 S HN 0.272 nan 8.310 nan 0.000 0.521 48 Y N 1.607 121.964 120.300 0.094 0.000 2.466 48 Y HA 0.318 4.869 4.550 0.001 0.000 0.272 48 Y C 1.376 177.342 175.900 0.109 0.000 1.169 48 Y CA -0.793 57.365 58.100 0.096 0.000 1.285 48 Y CB -0.254 38.256 38.460 0.084 0.000 1.078 48 Y HN 0.131 nan 8.280 nan 0.000 0.523 49 S N 1.618 117.465 115.700 0.245 0.000 2.563 49 S HA 0.021 4.491 4.470 0.001 0.000 0.294 49 S C 0.952 175.667 174.600 0.192 0.000 1.279 49 S CA -0.102 58.234 58.200 0.228 0.000 1.069 49 S CB 0.057 63.376 63.200 0.199 0.000 0.828 49 S HN 0.641 nan 8.310 nan 0.000 0.497 50 R N 1.045 121.648 120.500 0.171 0.000 3.963 50 R HA -0.144 4.197 4.340 0.001 0.000 0.394 50 R C -0.419 175.916 176.300 0.059 0.000 1.131 50 R CA 1.063 57.257 56.100 0.156 0.000 1.059 50 R CB -2.341 28.146 30.300 0.312 0.000 1.614 50 R HN 0.814 nan 8.270 nan 0.000 0.546 51 Q N 0.452 120.297 119.800 0.075 0.000 2.377 51 Q HA 0.606 4.946 4.340 0.001 0.000 0.271 51 Q C -0.424 175.564 176.000 -0.019 0.000 1.077 51 Q CA -0.899 54.924 55.803 0.033 0.000 0.820 51 Q CB 2.242 31.070 28.738 0.150 0.000 1.347 51 Q HN 0.108 nan 8.270 nan 0.000 0.444 52 I N 2.182 122.703 120.570 -0.081 0.000 2.307 52 I HA 0.192 4.362 4.170 0.001 0.000 0.289 52 I C -0.639 175.411 176.117 -0.113 0.000 1.021 52 I CA -0.681 60.558 61.300 -0.102 0.000 1.224 52 I CB 1.288 39.212 38.000 -0.126 0.000 1.376 52 I HN 0.256 nan 8.210 nan 0.000 0.470 53 V N 5.863 125.693 119.914 -0.141 0.000 2.408 53 V HA 0.217 4.338 4.120 0.001 0.000 0.267 53 V C 0.391 176.395 176.094 -0.151 0.000 1.047 53 V CA -0.270 61.914 62.300 -0.195 0.000 0.937 53 V CB 0.951 32.569 31.823 -0.343 0.000 0.999 53 V HN 0.669 nan 8.190 nan 0.000 0.472 54 T N 7.005 121.489 114.554 -0.117 0.000 2.767 54 T HA 0.595 4.945 4.350 0.001 0.000 0.284 54 T C -0.220 174.458 174.700 -0.036 0.000 0.973 54 T CA -0.332 61.713 62.100 -0.093 0.000 0.996 54 T CB 0.892 69.706 68.868 -0.089 0.000 0.927 54 T HN 0.354 nan 8.240 nan 0.000 0.456 55 L N 3.311 124.504 121.223 -0.051 0.000 2.282 55 L HA 0.324 4.664 4.340 0.001 0.000 0.288 55 L C 2.018 178.883 176.870 -0.009 0.000 1.033 55 L CA -0.677 54.165 54.840 0.003 0.000 0.807 55 L CB 1.461 43.530 42.059 0.016 0.000 1.209 55 L HN 0.856 nan 8.230 nan 0.000 0.423 56 T N -0.248 114.338 114.554 0.055 0.000 2.904 56 T HA -0.162 4.188 4.350 0.001 0.000 0.267 56 T C 0.642 175.337 174.700 -0.007 0.000 1.059 56 T CA 0.521 62.622 62.100 0.001 0.000 1.137 56 T CB -0.202 68.682 68.868 0.027 0.000 0.879 56 T HN 0.330 nan 8.240 nan 0.000 0.467 57 Y N 4.976 125.271 120.300 -0.009 0.000 2.537 57 Y HA 0.271 4.822 4.550 0.001 0.000 0.339 57 Y C -1.503 174.363 175.900 -0.057 0.000 1.066 57 Y CA -3.125 54.969 58.100 -0.009 0.000 1.357 57 Y CB 0.876 39.359 38.460 0.038 0.000 1.175 57 Y HN 0.000 nan 8.280 nan 0.000 0.525 58 P HA -0.227 nan 4.420 nan 0.000 0.215 58 P C -0.222 176.611 177.300 -0.779 0.000 1.163 58 P CA 1.691 64.288 63.100 -0.838 0.000 0.894 58 P CB 0.056 31.297 31.700 -0.764 0.000 0.791 59 H N 0.198 118.861 119.070 -0.678 0.000 2.761 59 H HA 0.231 4.788 4.556 0.001 0.000 0.284 59 H C 0.196 175.482 175.328 -0.071 0.000 1.105 59 H CA -0.220 55.694 56.048 -0.223 0.000 1.352 59 H CB 0.121 29.861 29.762 -0.038 0.000 1.423 59 H HN 0.072 nan 8.280 nan 0.000 0.464 60 I N 1.721 122.242 120.570 -0.082 0.000 2.355 60 I HA 0.229 4.399 4.170 0.001 0.000 0.288 60 I C 1.190 177.015 176.117 -0.487 0.000 0.999 60 I CA -0.093 61.025 61.300 -0.303 0.000 1.163 60 I CB 1.342 39.142 38.000 -0.333 0.000 1.316 60 I HN 0.877 nan 8.210 nan 0.000 0.454 61 G N 5.220 113.595 108.800 -0.710 0.000 2.227 61 G HA2 -0.229 3.732 3.960 0.001 0.000 0.168 61 G HA3 -0.229 3.732 3.960 0.001 0.000 0.168 61 G C 0.789 175.691 174.900 0.003 0.000 1.006 61 G CA -0.317 44.539 45.100 -0.406 0.000 0.684 61 G HN 0.464 nan 8.290 nan 0.000 0.489 62 N N 0.423 119.168 118.700 0.076 0.000 2.184 62 N HA -0.136 4.605 4.740 0.001 0.000 0.190 62 N C 2.243 177.815 175.510 0.104 0.000 1.011 62 N CA 2.189 55.297 53.050 0.096 0.000 0.867 62 N CB -0.182 38.380 38.487 0.125 0.000 0.993 62 N HN 1.197 nan 8.380 nan 0.000 0.433 63 V N -4.163 115.853 119.914 0.170 0.000 3.319 63 V HA 0.562 4.682 4.120 0.001 0.000 0.317 63 V C 1.129 177.260 176.094 0.061 0.000 1.411 63 V CA 0.186 62.536 62.300 0.084 0.000 1.112 63 V CB -0.196 31.639 31.823 0.020 0.000 1.031 63 V HN 0.314 nan 8.190 nan 0.000 0.448 64 G N 1.719 110.589 108.800 0.117 0.000 2.574 64 G HA2 -0.153 3.808 3.960 0.001 0.000 0.286 64 G HA3 -0.153 3.808 3.960 0.001 0.000 0.286 64 G C 0.212 175.123 174.900 0.018 0.000 1.212 64 G CA 1.166 46.303 45.100 0.062 0.000 0.979 64 G HN 1.966 nan 8.290 nan 0.000 0.557 65 T N -2.301 112.194 114.554 -0.097 0.000 2.792 65 T HA 0.696 5.047 4.350 0.001 0.000 0.303 65 T C -0.773 173.806 174.700 -0.202 0.000 1.310 65 T CA 0.200 62.146 62.100 -0.256 0.000 1.007 65 T CB 2.065 70.607 68.868 -0.542 0.000 1.335 65 T HN 2.411 nan 8.240 nan 0.000 0.504 66 N N -1.198 117.361 118.700 -0.235 0.000 2.745 66 N HA 0.371 5.111 4.740 0.001 0.000 0.256 66 N C -0.460 174.991 175.510 -0.099 0.000 1.268 66 N CA -0.782 52.189 53.050 -0.131 0.000 0.887 66 N CB 0.853 39.257 38.487 -0.139 0.000 1.575 66 N HN 0.357 nan 8.380 nan 0.000 0.496 67 D N 0.578 120.974 120.400 -0.006 0.000 2.123 67 D HA -0.141 4.500 4.640 0.001 0.000 0.196 67 D C 1.853 178.159 176.300 0.009 0.000 0.992 67 D CA 2.142 56.168 54.000 0.044 0.000 0.833 67 D CB -0.568 40.278 40.800 0.077 0.000 0.954 67 D HN 0.717 nan 8.370 nan 0.000 0.455 68 A N 0.621 123.423 122.820 -0.031 0.000 2.076 68 A HA -0.166 4.154 4.320 0.001 0.000 0.220 68 A C 1.233 178.715 177.584 -0.170 0.000 1.160 68 A CA 1.420 53.413 52.037 -0.073 0.000 0.653 68 A CB -0.175 18.733 19.000 -0.153 0.000 0.801 68 A HN 0.021 nan 8.150 nan 0.000 0.455 69 D N 0.136 120.419 120.400 -0.196 0.000 2.336 69 D HA 0.155 4.796 4.640 0.001 0.000 0.228 69 D C -0.173 176.049 176.300 -0.131 0.000 1.120 69 D CA 0.124 53.989 54.000 -0.225 0.000 0.839 69 D CB 0.115 40.726 40.800 -0.314 0.000 0.932 69 D HN 0.570 nan 8.370 nan 0.000 0.509 70 E N 0.655 120.831 120.200 -0.041 0.000 2.174 70 E HA 0.122 4.472 4.350 0.001 0.000 0.282 70 E C 0.673 177.312 176.600 0.065 0.000 0.992 70 E CA -0.278 56.144 56.400 0.037 0.000 0.803 70 E CB 1.388 31.152 29.700 0.106 0.000 1.090 70 E HN -0.113 nan 8.360 nan 0.000 0.396 71 E N 1.002 121.249 120.200 0.079 0.000 2.479 71 E HA 0.029 4.379 4.350 0.001 0.000 0.193 71 E C 0.002 176.683 176.600 0.135 0.000 1.049 71 E CA 0.213 56.668 56.400 0.092 0.000 0.870 71 E CB 0.458 30.203 29.700 0.074 0.000 0.944 71 E HN 0.478 nan 8.360 nan 0.000 0.492 72 S N -1.951 113.853 115.700 0.174 0.000 2.636 72 S HA 0.139 4.609 4.470 0.001 0.000 0.268 72 S C 0.933 175.659 174.600 0.210 0.000 1.159 72 S CA 0.016 58.352 58.200 0.226 0.000 0.815 72 S CB 0.943 64.344 63.200 0.336 0.000 1.130 72 S HN -0.070 nan 8.310 nan 0.000 0.471 73 S N 0.053 115.887 115.700 0.223 0.000 2.440 73 S HA -0.037 4.433 4.470 0.001 0.000 0.240 73 S C 0.686 175.360 174.600 0.123 0.000 1.014 73 S CA 1.363 59.662 58.200 0.166 0.000 0.980 73 S CB -1.017 62.274 63.200 0.153 0.000 0.775 73 S HN 1.191 nan 8.310 nan 0.000 0.499 74 Q N -1.431 118.399 119.800 0.050 0.000 2.782 74 Q HA 0.559 4.900 4.340 0.001 0.000 0.308 74 Q C -1.716 174.141 176.000 -0.240 0.000 0.883 74 Q CA -1.156 54.611 55.803 -0.059 0.000 0.755 74 Q CB 1.342 30.000 28.738 -0.132 0.000 1.454 74 Q HN -0.024 nan 8.270 nan 0.000 0.452 75 V N 2.645 122.417 119.914 -0.237 0.000 2.415 75 V HA 0.067 4.188 4.120 0.001 0.000 0.267 75 V C 0.726 176.710 176.094 -0.184 0.000 1.042 75 V CA 0.024 62.218 62.300 -0.177 0.000 1.000 75 V CB 0.036 31.756 31.823 -0.171 0.000 1.015 75 V HN 0.721 nan 8.190 nan 0.000 0.478 76 H N 3.111 122.239 119.070 0.096 0.000 2.547 76 H HA 0.247 4.804 4.556 0.001 0.000 0.272 76 H C 1.426 176.828 175.328 0.123 0.000 0.971 76 H CA 0.690 56.809 56.048 0.120 0.000 1.245 76 H CB 0.441 30.288 29.762 0.142 0.000 1.440 76 H HN 0.685 nan 8.280 nan 0.000 0.540 77 A N 1.567 124.501 122.820 0.190 0.000 2.540 77 A HA -0.050 4.270 4.320 0.001 0.000 0.239 77 A C 1.498 179.117 177.584 0.059 0.000 1.061 77 A CA -0.018 52.085 52.037 0.110 0.000 0.758 77 A CB 0.506 19.494 19.000 -0.019 0.000 0.991 77 A HN 0.249 nan 8.150 nan 0.000 0.502 78 Q N 1.341 121.166 119.800 0.043 0.000 2.123 78 Q HA 0.202 4.542 4.340 0.001 0.000 0.199 78 Q C 0.797 176.783 176.000 -0.023 0.000 0.966 78 Q CA 1.798 57.606 55.803 0.008 0.000 0.845 78 Q CB 0.038 28.762 28.738 -0.023 0.000 0.907 78 Q HN 1.040 nan 8.270 nan 0.000 0.439 79 G N -1.003 107.771 108.800 -0.043 0.000 2.692 79 G HA2 0.509 4.470 3.960 0.001 0.000 0.291 79 G HA3 0.509 4.470 3.960 0.001 0.000 0.291 79 G C -2.245 172.612 174.900 -0.072 0.000 1.423 79 G CA -0.637 44.430 45.100 -0.055 0.000 0.843 79 G HN 0.117 nan 8.290 nan 0.000 0.486 80 L N 0.783 121.964 121.223 -0.070 0.000 2.381 80 L HA 0.801 5.141 4.340 0.001 0.000 0.274 80 L C -1.128 175.686 176.870 -0.095 0.000 0.988 80 L CA -0.742 54.048 54.840 -0.084 0.000 0.824 80 L CB 2.163 44.184 42.059 -0.064 0.000 1.263 80 L HN 0.357 nan 8.230 nan 0.000 0.410 81 V N 6.798 126.642 119.914 -0.116 0.000 2.378 81 V HA 0.561 4.681 4.120 0.001 0.000 0.288 81 V C 0.101 176.112 176.094 -0.138 0.000 1.016 81 V CA -0.361 61.859 62.300 -0.133 0.000 0.840 81 V CB 1.197 32.917 31.823 -0.171 0.000 0.994 81 V HN 0.794 nan 8.190 nan 0.000 0.431 82 I N 1.974 122.463 120.570 -0.134 0.000 3.239 82 I HA 0.737 4.908 4.170 0.001 0.000 0.314 82 I C 0.761 176.785 176.117 -0.155 0.000 1.126 82 I CA -1.014 60.197 61.300 -0.147 0.000 0.973 82 I CB 2.348 40.257 38.000 -0.151 0.000 1.252 82 I HN 0.410 nan 8.210 nan 0.000 0.463 83 R N 1.077 121.463 120.500 -0.191 0.000 2.075 83 R HA 0.254 4.594 4.340 0.001 0.000 0.220 83 R C -0.147 176.035 176.300 -0.197 0.000 1.118 83 R CA 1.348 57.328 56.100 -0.201 0.000 0.986 83 R CB 0.044 30.191 30.300 -0.256 0.000 0.884 83 R HN 0.858 nan 8.270 nan 0.000 0.439 84 D N -0.136 120.123 120.400 -0.235 0.000 2.936 84 D HA 0.135 4.775 4.640 0.001 0.000 0.238 84 D C -1.612 174.643 176.300 -0.075 0.000 1.248 84 D CA -0.654 53.246 54.000 -0.166 0.000 0.903 84 D CB 1.571 42.207 40.800 -0.272 0.000 1.544 84 D HN 0.062 nan 8.370 nan 0.000 0.543 85 L N 6.079 127.281 121.223 -0.036 0.000 2.259 85 L HA 0.433 4.774 4.340 0.001 0.000 0.288 85 L C -2.220 174.662 176.870 0.019 0.000 1.051 85 L CA -1.254 53.569 54.840 -0.029 0.000 0.824 85 L CB 0.952 42.985 42.059 -0.043 0.000 1.206 85 L HN 0.204 nan 8.230 nan 0.000 0.429 86 P HA -0.008 nan 4.420 nan 0.000 0.268 86 P C 1.119 178.420 177.300 0.003 0.000 1.208 86 P CA -0.149 62.966 63.100 0.025 0.000 0.777 86 P CB 0.936 32.631 31.700 -0.007 0.000 0.875 87 L N 0.841 122.063 121.223 -0.003 0.000 2.079 87 L HA -0.094 4.247 4.340 0.001 0.000 0.210 87 L C 1.384 178.255 176.870 0.001 0.000 1.081 87 L CA 1.718 56.557 54.840 -0.001 0.000 0.752 87 L CB -0.494 41.563 42.059 -0.004 0.000 0.896 87 L HN 0.488 nan 8.230 nan 0.000 0.433 88 I N -5.064 115.504 120.570 -0.002 0.000 3.006 88 I HA 0.666 4.836 4.170 0.001 0.000 0.306 88 I C -0.623 175.500 176.117 0.009 0.000 1.250 88 I CA -1.064 60.239 61.300 0.006 0.000 0.996 88 I CB 1.939 39.944 38.000 0.008 0.000 1.261 88 I HN -0.261 nan 8.210 nan 0.000 0.442 89 A N 2.338 125.170 122.820 0.019 0.000 2.309 89 A HA 0.714 5.034 4.320 0.001 0.000 0.298 89 A C 0.010 177.611 177.584 0.029 0.000 1.165 89 A CA -0.347 51.708 52.037 0.029 0.000 0.821 89 A CB 0.891 19.910 19.000 0.031 0.000 1.102 89 A HN 0.771 nan 8.150 nan 0.000 0.500 90 S N 2.684 118.405 115.700 0.035 0.000 2.216 90 S HA 0.414 4.885 4.470 0.001 0.000 0.156 90 S C -1.034 173.600 174.600 0.056 0.000 1.665 90 S CA -0.689 57.535 58.200 0.041 0.000 1.262 90 S CB -0.472 62.748 63.200 0.033 0.000 1.207 90 S HN 0.844 nan 8.310 nan 0.000 0.427 91 N N 2.481 121.213 118.700 0.053 0.000 2.431 91 N HA 0.140 4.880 4.740 0.001 0.000 0.275 91 N C 0.536 176.075 175.510 0.048 0.000 1.091 91 N CA -0.581 52.506 53.050 0.061 0.000 0.922 91 N CB 0.899 39.376 38.487 -0.017 0.000 1.666 91 N HN 0.368 nan 8.380 nan 0.000 0.484 92 F N 3.461 123.431 119.950 0.032 0.000 2.287 92 F HA 0.028 4.556 4.527 0.001 0.000 0.301 92 F C 1.409 177.235 175.800 0.044 0.000 1.069 92 F CA 1.026 59.049 58.000 0.039 0.000 1.372 92 F CB -0.103 38.924 39.000 0.045 0.000 1.056 92 F HN 0.415 nan 8.300 nan 0.000 0.523 93 R N 0.370 120.419 120.500 -0.752 0.000 2.300 93 R HA 0.045 4.385 4.340 0.001 0.000 0.199 93 R C 0.263 176.411 176.300 -0.254 0.000 0.920 93 R CA 0.081 55.830 56.100 -0.586 0.000 1.046 93 R CB -0.548 29.326 30.300 -0.711 0.000 0.984 93 R HN 0.251 nan 8.270 nan 0.000 0.493 94 N N 1.132 119.732 118.700 -0.166 0.000 2.454 94 N HA -0.069 4.671 4.740 0.001 0.000 0.260 94 N C 0.733 176.218 175.510 -0.041 0.000 1.218 94 N CA 0.667 53.666 53.050 -0.085 0.000 0.904 94 N CB 1.022 39.488 38.487 -0.035 0.000 1.065 94 N HN 0.068 nan 8.380 nan 0.000 0.462 95 T N -0.171 114.367 114.554 -0.027 0.000 2.958 95 T HA 0.240 4.591 4.350 0.001 0.000 0.256 95 T C 0.141 174.863 174.700 0.037 0.000 0.983 95 T CA -0.359 61.747 62.100 0.011 0.000 0.924 95 T CB -0.010 68.869 68.868 0.018 0.000 1.136 95 T HN 0.605 nan 8.240 nan 0.000 0.506 96 E N 1.796 122.018 120.200 0.036 0.000 2.381 96 E HA 0.231 4.581 4.350 0.001 0.000 0.286 96 E C -1.660 174.975 176.600 0.058 0.000 0.960 96 E CA -0.814 55.628 56.400 0.069 0.000 0.793 96 E CB 1.467 31.249 29.700 0.137 0.000 1.225 96 E HN 0.372 nan 8.360 nan 0.000 0.420 97 D N 3.875 124.312 120.400 0.062 0.000 2.368 97 D HA -0.051 4.589 4.640 0.001 0.000 0.240 97 D C 1.219 177.567 176.300 0.080 0.000 1.169 97 D CA -0.450 53.583 54.000 0.054 0.000 0.906 97 D CB 1.350 42.175 40.800 0.042 0.000 1.187 97 D HN 0.419 nan 8.370 nan 0.000 0.435 98 L N 2.412 123.668 121.223 0.055 0.000 1.997 98 L HA -0.255 4.085 4.340 0.001 0.000 0.216 98 L C 2.540 179.473 176.870 0.105 0.000 1.074 98 L CA 2.272 57.149 54.840 0.062 0.000 0.763 98 L CB -1.315 40.718 42.059 -0.042 0.000 0.890 98 L HN 0.661 nan 8.230 nan 0.000 0.434 99 S N -1.507 114.229 115.700 0.060 0.000 2.370 99 S HA -0.196 4.274 4.470 0.001 0.000 0.226 99 S C 2.076 176.726 174.600 0.083 0.000 1.033 99 S CA 1.618 59.852 58.200 0.056 0.000 1.011 99 S CB -0.378 62.839 63.200 0.029 0.000 0.852 99 S HN 0.674 nan 8.310 nan 0.000 0.457 100 S N -0.181 115.575 115.700 0.094 0.000 2.382 100 S HA -0.093 4.378 4.470 0.001 0.000 0.228 100 S C 1.539 176.230 174.600 0.152 0.000 1.027 100 S CA 1.345 59.605 58.200 0.099 0.000 0.991 100 S CB -0.572 62.680 63.200 0.088 0.000 0.823 100 S HN 0.724 nan 8.310 nan 0.000 0.469 101 Y N 2.100 122.441 120.300 0.069 0.000 2.181 101 Y HA -0.051 4.499 4.550 0.001 0.000 0.288 101 Y C 1.890 177.878 175.900 0.146 0.000 1.146 101 Y CA 1.177 59.352 58.100 0.124 0.000 1.164 101 Y CB -0.380 38.136 38.460 0.093 0.000 0.982 101 Y HN 0.136 nan 8.280 nan 0.000 0.515 102 L N -0.143 121.213 121.223 0.223 0.000 2.046 102 L HA -0.250 4.090 4.340 0.001 0.000 0.208 102 L C 2.390 179.291 176.870 0.050 0.000 1.077 102 L CA 1.721 56.628 54.840 0.112 0.000 0.747 102 L CB -0.456 41.657 42.059 0.090 0.000 0.896 102 L HN 0.122 nan 8.230 nan 0.000 0.432 103 K N -0.295 120.132 120.400 0.046 0.000 2.057 103 K HA -0.183 4.138 4.320 0.001 0.000 0.206 103 K C 2.227 178.813 176.600 -0.022 0.000 1.050 103 K CA 1.101 57.395 56.287 0.013 0.000 0.935 103 K CB -0.179 32.331 32.500 0.016 0.000 0.715 103 K HN 0.187 nan 8.250 nan 0.000 0.439 104 R N 0.558 121.038 120.500 -0.032 0.000 2.127 104 R HA -0.159 4.181 4.340 0.001 0.000 0.238 104 R C 1.129 177.281 176.300 -0.247 0.000 1.134 104 R CA 1.533 57.560 56.100 -0.121 0.000 0.975 104 R CB -0.175 30.056 30.300 -0.116 0.000 0.865 104 R HN 0.381 nan 8.270 nan 0.000 0.447 105 H N 0.426 119.361 119.070 -0.225 0.000 2.524 105 H HA 0.079 4.635 4.556 0.001 0.000 0.280 105 H C -0.073 175.174 175.328 -0.136 0.000 1.018 105 H CA 0.059 55.965 56.048 -0.237 0.000 1.165 105 H CB -0.151 29.383 29.762 -0.380 0.000 1.411 105 H HN 0.401 nan 8.280 nan 0.000 0.569 106 N N 1.209 119.889 118.700 -0.032 0.000 2.714 106 N HA -0.171 4.570 4.740 0.001 0.000 0.253 106 N C -0.880 174.630 175.510 -0.001 0.000 1.024 106 N CA -0.097 52.940 53.050 -0.021 0.000 0.726 106 N CB -0.640 37.827 38.487 -0.034 0.000 0.908 106 N HN 0.199 nan 8.380 nan 0.000 0.542 107 I N 1.443 122.019 120.570 0.009 0.000 2.404 107 I HA 0.265 4.436 4.170 0.001 0.000 0.293 107 I C 0.822 176.940 176.117 0.001 0.000 0.992 107 I CA -0.628 60.677 61.300 0.008 0.000 1.149 107 I CB 1.754 39.764 38.000 0.016 0.000 1.315 107 I HN -0.221 nan 8.210 nan 0.000 0.446 108 V N 5.755 125.665 119.914 -0.008 0.000 2.455 108 V HA 0.557 4.678 4.120 0.001 0.000 0.273 108 V C 0.519 176.600 176.094 -0.023 0.000 1.045 108 V CA -0.142 62.149 62.300 -0.014 0.000 0.976 108 V CB 0.895 32.708 31.823 -0.018 0.000 0.993 108 V HN 0.912 nan 8.190 nan 0.000 0.475 109 A N 6.245 129.052 122.820 -0.022 0.000 2.515 109 A HA 0.887 5.207 4.320 0.001 0.000 0.298 109 A C -1.079 176.483 177.584 -0.037 0.000 1.059 109 A CA -0.542 51.475 52.037 -0.034 0.000 0.698 109 A CB 1.632 20.616 19.000 -0.027 0.000 1.289 109 A HN 0.807 nan 8.150 nan 0.000 0.404 110 I N 0.824 121.363 120.570 -0.051 0.000 2.689 110 I HA 0.830 5.001 4.170 0.001 0.000 0.299 110 I C -0.107 175.973 176.117 -0.061 0.000 1.059 110 I CA -0.622 60.649 61.300 -0.048 0.000 1.055 110 I CB 2.012 39.983 38.000 -0.048 0.000 1.243 110 I HN 0.979 nan 8.210 nan 0.000 0.425 111 A N 3.623 126.413 122.820 -0.050 0.000 2.475 111 A HA 0.644 4.965 4.320 0.001 0.000 0.281 111 A C -0.658 176.899 177.584 -0.045 0.000 1.263 111 A CA -0.178 51.821 52.037 -0.062 0.000 0.776 111 A CB 0.861 19.824 19.000 -0.061 0.000 1.347 111 A HN 0.815 nan 8.150 nan 0.000 0.443 112 D N -1.518 118.849 120.400 -0.056 0.000 2.870 112 D HA -0.171 4.469 4.640 0.001 0.000 0.228 112 D C -0.145 176.147 176.300 -0.013 0.000 1.147 112 D CA 1.742 55.719 54.000 -0.038 0.000 0.757 112 D CB -1.995 38.795 40.800 -0.017 0.000 1.091 112 D HN 0.915 nan 8.370 nan 0.000 0.429 113 I N -3.574 116.980 120.570 -0.027 0.000 2.910 113 I HA 0.482 4.652 4.170 0.001 0.000 0.310 113 I C 0.280 176.391 176.117 -0.009 0.000 1.043 113 I CA -0.913 60.402 61.300 0.026 0.000 1.053 113 I CB 1.419 39.459 38.000 0.068 0.000 1.242 113 I HN -0.307 nan 8.210 nan 0.000 0.452 114 D N 2.923 123.366 120.400 0.073 0.000 2.541 114 D HA 0.001 4.641 4.640 0.001 0.000 0.231 114 D C 1.360 177.626 176.300 -0.056 0.000 1.163 114 D CA 0.571 54.589 54.000 0.031 0.000 1.077 114 D CB 0.291 41.158 40.800 0.112 0.000 1.110 114 D HN 0.826 nan 8.370 nan 0.000 0.499 115 T N 0.303 114.771 114.554 -0.144 0.000 2.897 115 T HA -0.243 4.108 4.350 0.001 0.000 0.271 115 T C 1.855 176.435 174.700 -0.200 0.000 1.084 115 T CA 0.874 62.846 62.100 -0.213 0.000 1.123 115 T CB 0.012 68.762 68.868 -0.197 0.000 0.865 115 T HN 0.327 nan 8.240 nan 0.000 0.496 116 R N 1.594 122.005 120.500 -0.148 0.000 2.090 116 R HA 0.026 4.366 4.340 0.001 0.000 0.228 116 R C 2.593 178.813 176.300 -0.134 0.000 1.110 116 R CA 1.421 57.429 56.100 -0.154 0.000 0.973 116 R CB -0.230 29.999 30.300 -0.118 0.000 0.869 116 R HN 0.532 nan 8.270 nan 0.000 0.440 117 K N 0.303 120.673 120.400 -0.050 0.000 2.097 117 K HA -0.138 4.183 4.320 0.001 0.000 0.205 117 K C 1.972 178.588 176.600 0.027 0.000 1.050 117 K CA 1.117 57.415 56.287 0.019 0.000 0.938 117 K CB -0.125 32.449 32.500 0.123 0.000 0.718 117 K HN 0.201 nan 8.250 nan 0.000 0.442 118 L N 1.837 123.027 121.223 -0.056 0.000 2.027 118 L HA -0.107 4.234 4.340 0.001 0.000 0.206 118 L C 1.955 178.700 176.870 -0.208 0.000 1.074 118 L CA 2.040 56.769 54.840 -0.186 0.000 0.745 118 L CB -1.030 40.682 42.059 -0.578 0.000 0.898 118 L HN 0.181 nan 8.230 nan 0.000 0.433 119 T N 0.131 114.491 114.554 -0.323 0.000 2.622 119 T HA -0.215 4.135 4.350 0.001 0.000 0.266 119 T C 1.954 176.333 174.700 -0.535 0.000 1.047 119 T CA 1.877 63.610 62.100 -0.611 0.000 1.159 119 T CB -0.259 68.164 68.868 -0.742 0.000 0.863 119 T HN 0.368 nan 8.240 nan 0.000 0.422 120 R N 0.410 120.705 120.500 -0.341 0.000 2.127 120 R HA -0.045 4.295 4.340 0.001 0.000 0.238 120 R C 2.402 178.610 176.300 -0.154 0.000 1.134 120 R CA 0.947 56.901 56.100 -0.242 0.000 0.975 120 R CB -0.604 29.604 30.300 -0.153 0.000 0.865 120 R HN 0.281 nan 8.270 nan 0.000 0.447 121 L N 0.844 122.008 121.223 -0.099 0.000 2.072 121 L HA -0.073 4.267 4.340 0.001 0.000 0.205 121 L C 1.932 178.792 176.870 -0.017 0.000 1.079 121 L CA 1.525 56.352 54.840 -0.022 0.000 0.752 121 L CB -0.203 41.889 42.059 0.055 0.000 0.906 121 L HN 0.085 nan 8.230 nan 0.000 0.436 122 L N -0.720 120.476 121.223 -0.044 0.000 2.217 122 L HA -0.104 4.237 4.340 0.001 0.000 0.211 122 L C 2.751 179.616 176.870 -0.008 0.000 1.107 122 L CA 0.994 55.854 54.840 0.034 0.000 0.783 122 L CB -0.444 41.698 42.059 0.138 0.000 0.919 122 L HN 0.334 nan 8.230 nan 0.000 0.442 123 R N 0.127 120.511 120.500 -0.193 0.000 2.057 123 R HA -0.139 4.201 4.340 0.001 0.000 0.229 123 R C 2.117 178.426 176.300 0.015 0.000 1.136 123 R CA 1.229 57.135 56.100 -0.324 0.000 0.952 123 R CB 0.058 30.128 30.300 -0.383 0.000 0.848 123 R HN 0.218 nan 8.270 nan 0.000 0.430 124 E N 0.648 120.846 120.200 -0.004 0.000 2.072 124 E HA -0.140 4.211 4.350 0.001 0.000 0.191 124 E C 1.662 178.307 176.600 0.076 0.000 0.985 124 E CA 1.305 57.731 56.400 0.044 0.000 0.801 124 E CB 0.086 29.792 29.700 0.009 0.000 0.750 124 E HN 0.348 nan 8.360 nan 0.000 0.452 125 K N -0.607 119.837 120.400 0.073 0.000 2.354 125 K HA 0.196 4.517 4.320 0.001 0.000 0.194 125 K C 0.573 177.235 176.600 0.103 0.000 1.045 125 K CA 0.482 56.815 56.287 0.077 0.000 1.026 125 K CB 1.031 33.565 32.500 0.056 0.000 0.866 125 K HN 0.169 nan 8.250 nan 0.000 0.530 126 G N 1.037 109.929 108.800 0.154 0.000 2.712 126 G HA2 -0.096 3.864 3.960 0.001 0.000 0.683 126 G HA3 -0.096 3.864 3.960 0.001 0.000 0.683 126 G C -0.455 174.539 174.900 0.157 0.000 1.320 126 G CA -0.731 44.487 45.100 0.197 0.000 0.847 126 G HN 0.278 nan 8.290 nan 0.000 0.553 127 A N -0.081 122.832 122.820 0.155 0.000 2.547 127 A HA 0.525 4.845 4.320 0.001 0.000 0.233 127 A C 0.660 178.291 177.584 0.078 0.000 1.067 127 A CA 1.667 53.767 52.037 0.105 0.000 0.763 127 A CB 0.305 19.344 19.000 0.065 0.000 1.007 127 A HN 1.068 nan 8.150 nan 0.000 0.506 128 Q N 0.118 119.956 119.800 0.064 0.000 2.377 128 Q HA 0.256 4.596 4.340 0.001 0.000 0.279 128 Q C -1.249 174.780 176.000 0.048 0.000 1.049 128 Q CA -1.012 54.828 55.803 0.062 0.000 0.825 128 Q CB 1.744 30.519 28.738 0.061 0.000 1.401 128 Q HN 0.862 nan 8.270 nan 0.000 0.404 129 N N -0.040 118.702 118.700 0.070 0.000 2.513 129 N HA 0.608 5.349 4.740 0.001 0.000 0.274 129 N C -0.414 175.091 175.510 -0.007 0.000 1.189 129 N CA 0.232 53.308 53.050 0.044 0.000 0.975 129 N CB 1.483 40.085 38.487 0.192 0.000 1.157 129 N HN 0.730 nan 8.380 nan 0.000 0.465 130 G N -1.242 107.503 108.800 -0.092 0.000 2.682 130 G HA2 0.526 4.487 3.960 0.001 0.000 0.290 130 G HA3 0.526 4.487 3.960 0.001 0.000 0.290 130 G C -1.654 173.191 174.900 -0.092 0.000 1.425 130 G CA -0.398 44.667 45.100 -0.057 0.000 0.807 130 G HN 0.679 nan 8.290 nan 0.000 0.482 131 C N 0.231 119.501 119.300 -0.049 0.000 2.783 131 C HA 0.825 5.286 4.460 0.001 0.000 0.312 131 C C -0.910 174.054 174.990 -0.042 0.000 1.182 131 C CA -0.718 58.269 59.018 -0.052 0.000 1.432 131 C CB 0.079 27.805 27.740 -0.022 0.000 1.933 131 C HN 0.640 nan 8.230 nan 0.000 0.473 132 I N 5.503 126.044 120.570 -0.049 0.000 2.406 132 I HA 0.515 4.685 4.170 0.001 0.000 0.290 132 I C -0.556 175.542 176.117 -0.032 0.000 0.999 132 I CA -0.417 60.857 61.300 -0.043 0.000 1.124 132 I CB 1.617 39.587 38.000 -0.051 0.000 1.289 132 I HN 0.532 nan 8.210 nan 0.000 0.441 133 I N 5.597 126.149 120.570 -0.029 0.000 2.436 133 I HA 0.585 4.755 4.170 0.001 0.000 0.289 133 I C -0.194 175.913 176.117 -0.016 0.000 1.010 133 I CA -0.297 60.992 61.300 -0.018 0.000 1.098 133 I CB 1.931 39.923 38.000 -0.013 0.000 1.266 133 I HN 0.609 nan 8.210 nan 0.000 0.434 134 A N 4.832 127.646 122.820 -0.010 0.000 2.319 134 A HA 0.966 5.287 4.320 0.001 0.000 0.310 134 A C -0.152 177.431 177.584 -0.000 0.000 1.152 134 A CA -0.238 51.796 52.037 -0.005 0.000 0.783 134 A CB 1.109 20.104 19.000 -0.008 0.000 1.184 134 A HN 0.910 nan 8.150 nan 0.000 0.474 135 G N 0.631 109.433 108.800 0.004 0.000 2.320 135 G HA2 0.356 4.317 3.960 0.001 0.000 0.296 135 G HA3 0.356 4.317 3.960 0.001 0.000 0.296 135 G C -0.270 174.636 174.900 0.010 0.000 1.306 135 G CA -0.061 45.043 45.100 0.006 0.000 0.836 135 G HN 0.334 nan 8.290 nan 0.000 0.517 136 D N -0.038 120.368 120.400 0.010 0.000 2.103 136 D HA -0.092 4.548 4.640 0.001 0.000 0.190 136 D C 0.721 177.030 176.300 0.015 0.000 0.997 136 D CA 1.472 55.479 54.000 0.011 0.000 0.833 136 D CB 0.123 40.928 40.800 0.009 0.000 0.961 136 D HN 0.346 nan 8.370 nan 0.000 0.447 137 N N 0.834 119.543 118.700 0.015 0.000 2.841 137 N HA 0.212 4.953 4.740 0.001 0.000 0.257 137 N C -2.675 172.847 175.510 0.021 0.000 1.396 137 N CA -0.881 52.181 53.050 0.020 0.000 0.823 137 N CB 1.808 40.304 38.487 0.016 0.000 1.162 137 N HN -0.039 nan 8.380 nan 0.000 0.503 138 P HA -0.010 nan 4.420 nan 0.000 0.262 138 P C -0.611 176.701 177.300 0.021 0.000 1.199 138 P CA 0.053 63.163 63.100 0.017 0.000 0.763 138 P CB 0.530 32.236 31.700 0.010 0.000 0.790 139 D N 2.614 123.022 120.400 0.014 0.000 2.339 139 D HA 0.249 4.889 4.640 0.001 0.000 0.256 139 D C 1.141 177.448 176.300 0.011 0.000 1.214 139 D CA -0.208 53.802 54.000 0.016 0.000 0.877 139 D CB 0.975 41.783 40.800 0.014 0.000 1.111 139 D HN 0.292 nan 8.370 nan 0.000 0.478 140 A N 3.803 126.634 122.820 0.019 0.000 2.014 140 A HA 0.086 4.407 4.320 0.001 0.000 0.218 140 A C 1.970 179.559 177.584 0.009 0.000 1.163 140 A CA 1.418 53.461 52.037 0.010 0.000 0.652 140 A CB -0.304 18.715 19.000 0.032 0.000 0.808 140 A HN 0.612 nan 8.150 nan 0.000 0.449 141 A N -0.596 122.232 122.820 0.013 0.000 1.930 141 A HA 0.151 4.471 4.320 0.001 0.000 0.215 141 A C 2.018 179.610 177.584 0.014 0.000 1.176 141 A CA 1.372 53.417 52.037 0.013 0.000 0.632 141 A CB -0.479 18.529 19.000 0.013 0.000 0.819 141 A HN 0.512 nan 8.150 nan 0.000 0.445 142 L N 0.248 121.479 121.223 0.013 0.000 1.976 142 L HA -0.086 4.254 4.340 0.001 0.000 0.209 142 L C 2.693 179.573 176.870 0.016 0.000 1.071 142 L CA 2.320 57.169 54.840 0.015 0.000 0.746 142 L CB -1.279 40.788 42.059 0.013 0.000 0.890 142 L HN 0.362 nan 8.230 nan 0.000 0.432 143 A N -0.549 122.276 122.820 0.009 0.000 1.903 143 A HA -0.288 4.033 4.320 0.001 0.000 0.219 143 A C 2.309 179.901 177.584 0.012 0.000 1.191 143 A CA 2.383 54.422 52.037 0.004 0.000 0.638 143 A CB -1.235 17.759 19.000 -0.010 0.000 0.823 143 A HN 0.525 nan 8.150 nan 0.000 0.451 144 L N -0.181 121.050 121.223 0.013 0.000 2.083 144 L HA -0.126 4.214 4.340 0.001 0.000 0.209 144 L C 2.251 179.139 176.870 0.030 0.000 1.083 144 L CA 2.576 57.428 54.840 0.020 0.000 0.752 144 L CB -0.608 41.460 42.059 0.015 0.000 0.899 144 L HN 0.622 nan 8.230 nan 0.000 0.433 145 E N -0.381 119.836 120.200 0.028 0.000 2.023 145 E HA -0.277 4.074 4.350 0.001 0.000 0.196 145 E C 2.131 178.760 176.600 0.049 0.000 1.003 145 E CA 1.601 58.021 56.400 0.034 0.000 0.809 145 E CB -0.056 29.661 29.700 0.028 0.000 0.755 145 E HN 0.491 nan 8.360 nan 0.000 0.449 146 K N -0.039 120.391 120.400 0.050 0.000 2.074 146 K HA -0.198 4.122 4.320 0.001 0.000 0.209 146 K C 2.140 178.800 176.600 0.100 0.000 1.048 146 K CA 1.248 57.576 56.287 0.070 0.000 0.926 146 K CB -0.206 32.323 32.500 0.049 0.000 0.713 146 K HN 0.154 nan 8.250 nan 0.000 0.444 147 A N 1.453 124.316 122.820 0.071 0.000 1.929 147 A HA -0.109 4.211 4.320 0.001 0.000 0.216 147 A C 2.043 179.700 177.584 0.123 0.000 1.176 147 A CA 0.969 53.055 52.037 0.083 0.000 0.628 147 A CB -0.236 18.790 19.000 0.043 0.000 0.816 147 A HN 0.170 nan 8.150 nan 0.000 0.444 148 R N -0.640 119.915 120.500 0.091 0.000 2.115 148 R HA -0.008 4.332 4.340 0.001 0.000 0.226 148 R C 2.373 178.726 176.300 0.089 0.000 1.100 148 R CA 1.056 57.205 56.100 0.082 0.000 0.980 148 R CB -0.359 29.974 30.300 0.055 0.000 0.875 148 R HN 0.512 nan 8.270 nan 0.000 0.445 149 A N 1.092 123.970 122.820 0.097 0.000 1.968 149 A HA -0.110 4.211 4.320 0.001 0.000 0.217 149 A C 0.783 178.424 177.584 0.094 0.000 1.169 149 A CA 0.079 52.165 52.037 0.081 0.000 0.638 149 A CB -0.433 18.614 19.000 0.077 0.000 0.812 149 A HN 0.254 nan 8.150 nan 0.000 0.446 150 F N 2.225 122.189 119.950 0.022 0.000 2.473 150 F HA 0.060 4.588 4.527 0.001 0.000 0.405 150 F C -0.897 174.919 175.800 0.027 0.000 0.988 150 F CA -1.467 56.549 58.000 0.026 0.000 1.096 150 F CB 0.592 39.608 39.000 0.028 0.000 0.944 150 F HN 0.117 nan 8.300 nan 0.000 0.530 151 P HA 0.004 nan 4.420 nan 0.000 0.217 151 P C 0.388 177.470 177.300 -0.364 0.000 1.148 151 P CA 1.637 64.486 63.100 -0.418 0.000 0.828 151 P CB -0.248 31.201 31.700 -0.419 0.000 0.783 152 G N -1.425 107.016 108.800 -0.598 0.000 2.675 152 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 152 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 152 G C -0.090 174.799 174.900 -0.019 0.000 1.215 152 G CA -0.512 44.539 45.100 -0.082 0.000 0.777 152 G HN 0.104 nan 8.290 nan 0.000 0.638 153 L N 1.178 122.504 121.223 0.173 0.000 2.240 153 L HA 0.150 4.491 4.340 0.001 0.000 0.211 153 L C 1.827 178.861 176.870 0.274 0.000 1.106 153 L CA 0.994 55.971 54.840 0.228 0.000 0.793 153 L CB -0.597 41.639 42.059 0.294 0.000 0.927 153 L HN 0.690 nan 8.230 nan 0.000 0.446 154 N N 0.065 118.900 118.700 0.225 0.000 2.434 154 N HA 0.199 4.940 4.740 0.001 0.000 0.268 154 N C 1.048 176.624 175.510 0.111 0.000 1.256 154 N CA 0.685 53.883 53.050 0.245 0.000 0.914 154 N CB 0.135 38.708 38.487 0.144 0.000 1.088 154 N HN 0.365 nan 8.380 nan 0.000 0.478 155 G N 3.189 112.027 108.800 0.064 0.000 2.157 155 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 155 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 155 G C 0.102 174.976 174.900 -0.042 0.000 0.979 155 G CA -0.256 44.830 45.100 -0.023 0.000 0.650 155 G HN 0.563 nan 8.290 nan 0.000 0.529 156 M N 1.862 121.452 119.600 -0.018 0.000 2.080 156 M HA 0.317 4.797 4.480 0.001 0.000 0.350 156 M C -0.478 175.794 176.300 -0.048 0.000 1.173 156 M CA -0.653 54.636 55.300 -0.019 0.000 1.052 156 M CB 0.746 33.356 32.600 0.017 0.000 1.577 156 M HN 0.178 nan 8.290 nan 0.000 0.455 157 D N 5.049 125.423 120.400 -0.044 0.000 2.325 157 D HA 0.135 4.775 4.640 0.001 0.000 0.251 157 D C 0.115 176.420 176.300 0.009 0.000 1.196 157 D CA 0.127 54.103 54.000 -0.041 0.000 0.866 157 D CB 0.766 41.569 40.800 0.004 0.000 1.101 157 D HN 0.707 nan 8.370 nan 0.000 0.476 158 L N 3.306 124.532 121.223 0.005 0.000 2.638 158 L HA 0.208 4.548 4.340 0.001 0.000 0.232 158 L C 2.248 179.156 176.870 0.064 0.000 1.099 158 L CA 0.151 55.019 54.840 0.047 0.000 0.883 158 L CB 0.090 42.189 42.059 0.065 0.000 1.136 158 L HN 0.487 nan 8.230 nan 0.000 0.492 159 A N 1.705 124.561 122.820 0.061 0.000 1.908 159 A HA -0.243 4.077 4.320 0.001 0.000 0.218 159 A C 2.223 179.912 177.584 0.175 0.000 1.181 159 A CA 2.103 54.221 52.037 0.134 0.000 0.627 159 A CB -0.364 18.718 19.000 0.137 0.000 0.818 159 A HN 0.508 nan 8.150 nan 0.000 0.445 160 K N -0.667 119.831 120.400 0.164 0.000 2.362 160 K HA -0.096 4.224 4.320 0.001 0.000 0.200 160 K C 1.135 177.778 176.600 0.072 0.000 1.046 160 K CA 1.424 57.769 56.287 0.097 0.000 0.952 160 K CB -0.063 32.465 32.500 0.046 0.000 0.753 160 K HN 0.383 nan 8.250 nan 0.000 0.466 161 E N 1.169 121.419 120.200 0.083 0.000 2.170 161 E HA -0.080 4.270 4.350 0.001 0.000 0.191 161 E C 2.201 178.857 176.600 0.092 0.000 0.981 161 E CA 1.478 57.925 56.400 0.079 0.000 0.830 161 E CB 0.171 29.921 29.700 0.084 0.000 0.775 161 E HN 0.439 nan 8.360 nan 0.000 0.470 162 V N -1.487 118.482 119.914 0.093 0.000 3.471 162 V HA 0.136 4.256 4.120 0.001 0.000 0.258 162 V C 1.430 177.581 176.094 0.095 0.000 1.192 162 V CA 0.106 62.459 62.300 0.087 0.000 1.116 162 V CB -0.159 31.672 31.823 0.014 0.000 0.792 162 V HN -0.035 nan 8.190 nan 0.000 0.459 163 T N 1.622 116.241 114.554 0.108 0.000 2.788 163 T HA 0.104 4.455 4.350 0.001 0.000 0.333 163 T C 0.509 175.273 174.700 0.106 0.000 1.090 163 T CA 1.297 63.464 62.100 0.112 0.000 1.094 163 T CB 0.546 69.490 68.868 0.126 0.000 0.999 163 T HN 0.752 nan 8.240 nan 0.000 0.549 164 T N 1.094 115.723 114.554 0.124 0.000 2.813 164 T HA 0.499 4.849 4.350 0.001 0.000 0.297 164 T C 1.282 176.040 174.700 0.097 0.000 1.036 164 T CA -0.081 62.105 62.100 0.144 0.000 1.044 164 T CB 0.308 69.349 68.868 0.288 0.000 0.993 164 T HN 0.708 nan 8.240 nan 0.000 0.535 165 A N 2.801 125.669 122.820 0.079 0.000 1.874 165 A HA 0.220 4.540 4.320 0.001 0.000 0.214 165 A C 0.852 178.471 177.584 0.058 0.000 1.189 165 A CA 0.741 52.810 52.037 0.053 0.000 0.615 165 A CB -0.173 18.849 19.000 0.037 0.000 0.830 165 A HN 0.881 nan 8.150 nan 0.000 0.443 166 E N -1.102 119.150 120.200 0.086 0.000 2.339 166 E HA 0.634 4.985 4.350 0.001 0.000 0.262 166 E C -0.615 176.095 176.600 0.183 0.000 0.934 166 E CA -0.810 55.649 56.400 0.098 0.000 0.802 166 E CB 1.569 31.319 29.700 0.083 0.000 1.275 166 E HN 0.269 nan 8.360 nan 0.000 0.427 167 A N 0.901 123.804 122.820 0.138 0.000 2.313 167 A HA 0.561 4.881 4.320 0.001 0.000 0.261 167 A C -0.929 176.820 177.584 0.275 0.000 1.090 167 A CA -0.009 52.105 52.037 0.128 0.000 0.807 167 A CB -0.050 18.966 19.000 0.027 0.000 1.055 167 A HN 0.668 nan 8.150 nan 0.000 0.492 168 Y N -1.765 118.564 120.300 0.050 0.000 2.732 168 Y HA 0.612 5.163 4.550 0.001 0.000 0.342 168 Y C -0.492 175.477 175.900 0.115 0.000 1.203 168 Y CA -0.570 57.574 58.100 0.074 0.000 1.092 168 Y CB 0.397 38.905 38.460 0.080 0.000 1.345 168 Y HN 0.719 nan 8.280 nan 0.000 0.458 169 S N 2.159 117.981 115.700 0.202 0.000 2.554 169 S HA 0.532 5.003 4.470 0.001 0.000 0.278 169 S C -1.519 173.256 174.600 0.291 0.000 1.242 169 S CA -0.357 57.937 58.200 0.156 0.000 1.051 169 S CB 0.560 63.826 63.200 0.111 0.000 0.986 169 S HN 0.800 nan 8.310 nan 0.000 0.502 170 W N 4.652 125.981 121.300 0.049 0.000 2.715 170 W HA 0.395 5.055 4.660 0.001 0.000 0.331 170 W C -0.487 176.064 176.519 0.053 0.000 1.031 170 W CA -0.622 56.772 57.345 0.082 0.000 1.237 170 W CB 1.550 31.042 29.460 0.054 0.000 1.378 170 W HN 0.820 nan 8.180 nan 0.000 0.454 171 T N 0.855 115.310 114.554 -0.164 0.000 3.399 171 T HA 0.145 4.495 4.350 0.001 0.000 0.305 171 T C -0.251 174.378 174.700 -0.118 0.000 0.983 171 T CA -0.176 61.905 62.100 -0.032 0.000 0.967 171 T CB 0.266 69.112 68.868 -0.036 0.000 1.186 171 T HN 0.473 nan 8.240 nan 0.000 0.504 172 Q N 0.782 120.386 119.800 -0.327 0.000 2.257 172 Q HA 0.636 4.976 4.340 0.001 0.000 0.255 172 Q C 0.218 176.365 176.000 0.243 0.000 0.920 172 Q CA -0.634 55.095 55.803 -0.123 0.000 0.927 172 Q CB 1.214 29.756 28.738 -0.326 0.000 1.229 172 Q HN 0.531 nan 8.270 nan 0.000 0.433 173 G N 1.797 110.681 108.800 0.141 0.000 2.557 173 G HA2 0.326 4.287 3.960 0.001 0.000 0.302 173 G HA3 0.326 4.287 3.960 0.001 0.000 0.302 173 G C -0.627 174.369 174.900 0.160 0.000 1.311 173 G CA -0.601 44.589 45.100 0.150 0.000 1.030 173 G HN 0.657 nan 8.290 nan 0.000 0.509 174 S N -1.000 114.773 115.700 0.121 0.000 2.576 174 S HA 0.128 4.598 4.470 0.001 0.000 0.272 174 S C -0.445 174.271 174.600 0.194 0.000 1.352 174 S CA -0.148 58.141 58.200 0.149 0.000 1.021 174 S CB 0.584 63.842 63.200 0.095 0.000 0.887 174 S HN 0.492 nan 8.310 nan 0.000 0.542 175 W N 2.340 123.663 121.300 0.037 0.000 2.237 175 W HA 0.475 5.135 4.660 0.001 0.000 0.335 175 W C 0.080 176.621 176.519 0.037 0.000 1.230 175 W CA -0.336 57.032 57.345 0.038 0.000 1.253 175 W CB 0.594 30.078 29.460 0.040 0.000 1.129 175 W HN 0.654 nan 8.180 nan 0.000 0.590 176 T N 3.643 117.650 114.554 -0.913 0.000 2.909 176 T HA 0.230 4.580 4.350 0.001 0.000 0.299 176 T C 0.114 173.755 174.700 -1.764 0.000 1.073 176 T CA -0.805 60.681 62.100 -1.023 0.000 0.999 176 T CB 1.571 70.171 68.868 -0.446 0.000 1.098 176 T HN 0.698 nan 8.240 nan 0.000 0.477 177 L N 2.391 122.820 121.223 -1.324 0.000 2.079 177 L HA 0.017 4.357 4.340 0.001 0.000 0.210 177 L C 2.410 179.063 176.870 -0.362 0.000 1.081 177 L CA 2.258 56.648 54.840 -0.750 0.000 0.752 177 L CB -1.167 40.822 42.059 -0.116 0.000 0.896 177 L HN 0.947 nan 8.230 nan 0.000 0.433 178 T N -0.873 113.492 114.554 -0.315 0.000 2.701 178 T HA -0.029 4.321 4.350 0.001 0.000 0.263 178 T C 1.306 175.904 174.700 -0.169 0.000 1.040 178 T CA 1.418 63.411 62.100 -0.177 0.000 1.147 178 T CB -0.488 68.294 68.868 -0.143 0.000 0.865 178 T HN 0.554 nan 8.240 nan 0.000 0.426 179 G N -0.377 108.279 108.800 -0.239 0.000 3.453 179 G HA2 0.504 4.464 3.960 0.001 0.000 0.263 179 G HA3 0.504 4.464 3.960 0.001 0.000 0.263 179 G C 0.730 175.522 174.900 -0.180 0.000 1.060 179 G CA 0.295 45.298 45.100 -0.161 0.000 0.793 179 G HN 0.773 nan 8.290 nan 0.000 0.532 180 G N 0.339 108.923 108.800 -0.361 0.000 2.575 180 G HA2 -0.265 3.695 3.960 0.001 0.000 0.267 180 G HA3 -0.265 3.695 3.960 0.001 0.000 0.267 180 G C 0.013 174.843 174.900 -0.116 0.000 1.264 180 G CA -0.232 44.731 45.100 -0.229 0.000 0.935 180 G HN 0.615 nan 8.290 nan 0.000 0.568 181 L N 2.858 124.207 121.223 0.211 0.000 2.360 181 L HA 0.350 4.690 4.340 0.001 0.000 0.276 181 L C -1.160 175.755 176.870 0.075 0.000 1.121 181 L CA -1.479 53.479 54.840 0.196 0.000 0.845 181 L CB 0.861 43.055 42.059 0.225 0.000 1.143 181 L HN 0.468 nan 8.230 nan 0.000 0.452 182 P HA 0.021 nan 4.420 nan 0.000 0.273 182 P C -1.034 176.265 177.300 -0.001 0.000 1.250 182 P CA -0.527 62.579 63.100 0.010 0.000 0.793 182 P CB 0.519 32.226 31.700 0.011 0.000 1.011 183 Q N 0.136 119.924 119.800 -0.019 0.000 2.286 183 Q HA 0.431 4.771 4.340 0.001 0.000 0.257 183 Q C -0.297 175.670 176.000 -0.055 0.000 0.941 183 Q CA -0.636 55.145 55.803 -0.037 0.000 0.912 183 Q CB 0.729 29.448 28.738 -0.032 0.000 1.192 183 Q HN 0.566 nan 8.270 nan 0.000 0.410 184 A N 4.719 127.483 122.820 -0.093 0.000 2.567 184 A HA 0.023 4.343 4.320 0.001 0.000 0.240 184 A C -0.032 177.507 177.584 -0.075 0.000 1.053 184 A CA 0.248 52.211 52.037 -0.122 0.000 0.755 184 A CB 0.190 19.074 19.000 -0.193 0.000 0.978 184 A HN 0.714 nan 8.150 nan 0.000 0.507 185 K N 1.438 121.804 120.400 -0.056 0.000 2.187 185 K HA 0.169 4.489 4.320 0.001 0.000 0.247 185 K C -0.146 176.430 176.600 -0.039 0.000 1.019 185 K CA -0.247 56.017 56.287 -0.038 0.000 0.893 185 K CB 0.351 32.838 32.500 -0.022 0.000 1.025 185 K HN 0.578 nan 8.250 nan 0.000 0.500 186 K N 1.352 121.731 120.400 -0.034 0.000 2.154 186 K HA 0.017 4.338 4.320 0.001 0.000 0.264 186 K C 0.927 177.508 176.600 -0.031 0.000 1.008 186 K CA 0.182 56.449 56.287 -0.033 0.000 0.937 186 K CB 0.785 33.266 32.500 -0.032 0.000 1.002 186 K HN 0.459 nan 8.250 nan 0.000 0.469 187 E N 0.735 120.917 120.200 -0.031 0.000 2.265 187 E HA -0.193 4.157 4.350 0.001 0.000 0.196 187 E C -0.106 176.472 176.600 -0.037 0.000 0.996 187 E CA 1.512 57.892 56.400 -0.032 0.000 0.832 187 E CB 0.161 29.837 29.700 -0.041 0.000 0.756 187 E HN 0.561 nan 8.360 nan 0.000 0.491 188 D N -0.360 120.018 120.400 -0.038 0.000 2.340 188 D HA -0.042 4.598 4.640 0.001 0.000 0.220 188 D C 0.687 176.957 176.300 -0.051 0.000 1.039 188 D CA 0.319 54.294 54.000 -0.042 0.000 0.866 188 D CB 0.198 40.976 40.800 -0.036 0.000 0.913 188 D HN 0.181 nan 8.370 nan 0.000 0.523 189 E N 0.217 120.388 120.200 -0.048 0.000 2.479 189 E HA 0.141 4.491 4.350 0.001 0.000 0.193 189 E C -0.067 176.490 176.600 -0.071 0.000 1.049 189 E CA 0.141 56.508 56.400 -0.055 0.000 0.870 189 E CB 0.440 30.114 29.700 -0.042 0.000 0.944 189 E HN 0.323 nan 8.360 nan 0.000 0.492 190 L N 1.705 122.886 121.223 -0.070 0.000 2.401 190 L HA 0.263 4.603 4.340 0.001 0.000 0.263 190 L C -1.827 174.966 176.870 -0.127 0.000 1.004 190 L CA -1.849 52.940 54.840 -0.086 0.000 0.881 190 L CB 1.305 43.358 42.059 -0.009 0.000 1.219 190 L HN -0.156 nan 8.230 nan 0.000 0.441 191 P HA -0.180 nan 4.420 nan 0.000 0.215 191 P C 0.129 177.337 177.300 -0.152 0.000 1.163 191 P CA 1.441 64.317 63.100 -0.373 0.000 0.894 191 P CB -0.001 31.167 31.700 -0.887 0.000 0.791 192 F N -1.485 118.485 119.950 0.034 0.000 2.379 192 F HA 0.373 4.900 4.527 0.001 0.000 0.332 192 F C 1.054 176.924 175.800 0.118 0.000 1.096 192 F CA -1.192 56.840 58.000 0.053 0.000 1.105 192 F CB -0.183 38.820 39.000 0.004 0.000 1.189 192 F HN 0.001 nan 8.300 nan 0.000 0.515 193 H N 2.002 121.197 119.070 0.209 0.000 2.708 193 H HA 0.652 5.209 4.556 0.001 0.000 0.320 193 H C -1.785 173.604 175.328 0.102 0.000 0.991 193 H CA -0.570 55.553 56.048 0.125 0.000 1.243 193 H CB 1.345 31.162 29.762 0.092 0.000 1.446 193 H HN 0.495 nan 8.280 nan 0.000 0.502 194 V N 5.974 125.864 119.914 -0.040 0.000 2.628 194 V HA 0.208 4.328 4.120 0.001 0.000 0.306 194 V C -0.219 175.766 176.094 -0.181 0.000 1.045 194 V CA -0.803 61.430 62.300 -0.112 0.000 0.905 194 V CB 2.020 33.909 31.823 0.111 0.000 0.997 194 V HN 0.511 nan 8.190 nan 0.000 0.436 195 V N 3.897 123.696 119.914 -0.193 0.000 2.370 195 V HA 0.721 4.842 4.120 0.001 0.000 0.279 195 V C 0.370 176.447 176.094 -0.029 0.000 1.029 195 V CA -0.343 61.865 62.300 -0.153 0.000 0.870 195 V CB 1.469 33.173 31.823 -0.198 0.000 0.984 195 V HN 0.983 nan 8.190 nan 0.000 0.451 196 A N 4.997 127.794 122.820 -0.039 0.000 2.287 196 A HA 0.702 5.022 4.320 0.001 0.000 0.317 196 A C -1.019 176.466 177.584 -0.166 0.000 1.220 196 A CA -0.466 51.596 52.037 0.041 0.000 0.835 196 A CB 0.329 19.416 19.000 0.144 0.000 1.180 196 A HN 0.705 nan 8.150 nan 0.000 0.500 197 Y N 1.636 121.702 120.300 -0.390 0.000 2.436 197 Y HA 0.169 4.720 4.550 0.001 0.000 0.336 197 Y C 0.639 176.041 175.900 -0.829 0.000 1.049 197 Y CA 0.536 58.236 58.100 -0.666 0.000 1.294 197 Y CB 0.836 38.711 38.460 -0.974 0.000 1.179 197 Y HN 0.727 nan 8.280 nan 0.000 0.520 198 D N 3.819 123.955 120.400 -0.441 0.000 2.453 198 D HA 0.081 4.721 4.640 0.001 0.000 0.223 198 D C -0.462 175.756 176.300 -0.136 0.000 1.183 198 D CA 0.012 53.870 54.000 -0.236 0.000 0.933 198 D CB -0.159 40.605 40.800 -0.061 0.000 1.038 198 D HN 0.285 nan 8.370 nan 0.000 0.513 199 F N 1.506 121.480 119.950 0.040 0.000 2.693 199 F HA 0.358 4.886 4.527 0.001 0.000 0.303 199 F C 1.773 177.570 175.800 -0.005 0.000 1.097 199 F CA -0.288 57.726 58.000 0.023 0.000 1.330 199 F CB 0.280 39.259 39.000 -0.035 0.000 1.067 199 F HN 0.545 nan 8.300 nan 0.000 0.565 200 G N 0.354 109.225 108.800 0.118 0.000 2.338 200 G HA2 0.140 4.101 3.960 0.001 0.000 0.115 200 G HA3 0.140 4.101 3.960 0.001 0.000 0.115 200 G C 0.092 175.003 174.900 0.018 0.000 1.053 200 G CA -0.561 44.557 45.100 0.029 0.000 0.733 200 G HN 0.506 nan 8.290 nan 0.000 0.482 201 A N 0.239 123.079 122.820 0.033 0.000 2.540 201 A HA 0.540 4.861 4.320 0.001 0.000 0.239 201 A C 0.789 178.387 177.584 0.023 0.000 1.061 201 A CA 0.597 52.656 52.037 0.036 0.000 0.758 201 A CB 0.336 19.344 19.000 0.013 0.000 0.991 201 A HN 0.502 nan 8.150 nan 0.000 0.502 202 K N 1.425 121.850 120.400 0.042 0.000 2.218 202 K HA 0.207 4.528 4.320 0.001 0.000 0.276 202 K C 0.968 177.536 176.600 -0.052 0.000 1.022 202 K CA -0.453 55.854 56.287 0.033 0.000 0.946 202 K CB 1.053 33.600 32.500 0.078 0.000 1.000 202 K HN 0.704 nan 8.250 nan 0.000 0.468 203 R N 1.306 121.778 120.500 -0.046 0.000 2.120 203 R HA -0.181 4.159 4.340 0.001 0.000 0.234 203 R C 1.605 177.829 176.300 -0.127 0.000 1.123 203 R CA 1.345 57.359 56.100 -0.143 0.000 0.975 203 R CB -0.261 30.085 30.300 0.076 0.000 0.866 203 R HN 0.547 nan 8.270 nan 0.000 0.446 204 N N 0.962 119.649 118.700 -0.022 0.000 2.223 204 N HA -0.086 4.655 4.740 0.001 0.000 0.185 204 N C 1.567 177.052 175.510 -0.042 0.000 1.016 204 N CA 0.969 54.019 53.050 -0.001 0.000 0.863 204 N CB -0.009 38.499 38.487 0.035 0.000 0.983 204 N HN 0.175 nan 8.380 nan 0.000 0.429 205 I N 0.009 120.558 120.570 -0.034 0.000 2.252 205 I HA -0.253 3.917 4.170 0.001 0.000 0.245 205 I C 1.832 177.804 176.117 -0.241 0.000 1.102 205 I CA 0.781 62.066 61.300 -0.025 0.000 1.385 205 I CB -0.232 37.788 38.000 0.034 0.000 1.064 205 I HN 0.166 nan 8.210 nan 0.000 0.414 206 L N 0.079 121.083 121.223 -0.365 0.000 2.017 206 L HA -0.194 4.146 4.340 0.001 0.000 0.208 206 L C 2.752 179.455 176.870 -0.279 0.000 1.073 206 L CA 1.489 55.992 54.840 -0.562 0.000 0.745 206 L CB -0.770 40.456 42.059 -1.388 0.000 0.894 206 L HN 0.165 nan 8.230 nan 0.000 0.432 207 R N -0.230 120.200 120.500 -0.117 0.000 2.081 207 R HA -0.125 4.215 4.340 0.001 0.000 0.235 207 R C 2.421 178.705 176.300 -0.026 0.000 1.131 207 R CA 1.507 57.682 56.100 0.125 0.000 0.960 207 R CB -0.216 30.184 30.300 0.167 0.000 0.856 207 R HN 0.307 nan 8.270 nan 0.000 0.436 208 M N 0.090 119.576 119.600 -0.190 0.000 2.159 208 M HA -0.177 4.304 4.480 0.001 0.000 0.263 208 M C 2.073 178.117 176.300 -0.427 0.000 1.063 208 M CA 1.539 56.618 55.300 -0.368 0.000 1.110 208 M CB -0.226 31.994 32.600 -0.633 0.000 1.374 208 M HN 0.177 nan 8.290 nan 0.000 0.411 209 L N -0.801 120.191 121.223 -0.386 0.000 2.093 209 L HA -0.154 4.187 4.340 0.001 0.000 0.208 209 L C 2.410 179.254 176.870 -0.043 0.000 1.085 209 L CA 0.697 55.410 54.840 -0.213 0.000 0.755 209 L CB -0.638 41.338 42.059 -0.138 0.000 0.904 209 L HN 0.093 nan 8.230 nan 0.000 0.435 210 V N -0.191 119.727 119.914 0.007 0.000 2.407 210 V HA -0.281 3.840 4.120 0.001 0.000 0.248 210 V C 2.006 178.121 176.094 0.035 0.000 1.055 210 V CA 1.786 64.138 62.300 0.088 0.000 1.049 210 V CB -0.534 31.408 31.823 0.198 0.000 0.662 210 V HN 0.447 nan 8.190 nan 0.000 0.455 211 D N 0.185 120.578 120.400 -0.011 0.000 2.219 211 D HA -0.118 4.522 4.640 0.001 0.000 0.205 211 D C 2.194 178.485 176.300 -0.016 0.000 0.970 211 D CA 0.949 54.935 54.000 -0.022 0.000 0.851 211 D CB -0.210 40.557 40.800 -0.055 0.000 0.943 211 D HN 0.436 nan 8.370 nan 0.000 0.488 212 R N -0.465 120.027 120.500 -0.014 0.000 2.310 212 R HA 0.259 4.600 4.340 0.001 0.000 0.202 212 R C 1.195 177.581 176.300 0.142 0.000 0.933 212 R CA 0.511 56.644 56.100 0.055 0.000 1.054 212 R CB 0.426 30.755 30.300 0.049 0.000 0.985 212 R HN 0.108 nan 8.270 nan 0.000 0.489 213 G N 0.156 108.999 108.800 0.071 0.000 2.144 213 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 213 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 213 G C -0.014 174.943 174.900 0.096 0.000 0.988 213 G CA -0.445 44.644 45.100 -0.017 0.000 0.659 213 G HN 0.330 nan 8.290 nan 0.000 0.522 214 C N 2.014 121.424 119.300 0.183 0.000 2.307 214 C HA 0.702 5.162 4.460 0.001 0.000 0.340 214 C C 1.014 176.111 174.990 0.179 0.000 1.275 214 C CA -0.939 58.212 59.018 0.222 0.000 1.811 214 C CB 0.328 28.181 27.740 0.189 0.000 2.372 214 C HN 0.667 nan 8.230 nan 0.000 0.531 215 R N 3.876 124.497 120.500 0.202 0.000 2.349 215 R HA 0.730 5.071 4.340 0.001 0.000 0.299 215 R C -1.416 175.056 176.300 0.287 0.000 1.027 215 R CA -0.309 55.907 56.100 0.195 0.000 0.958 215 R CB 0.482 30.850 30.300 0.113 0.000 1.047 215 R HN 0.715 nan 8.270 nan 0.000 0.468 216 L N 1.875 123.252 121.223 0.257 0.000 2.334 216 L HA 0.491 4.831 4.340 0.001 0.000 0.273 216 L C -0.203 176.775 176.870 0.180 0.000 1.013 216 L CA -0.988 53.983 54.840 0.217 0.000 0.816 216 L CB 2.242 44.384 42.059 0.138 0.000 1.278 216 L HN 0.657 nan 8.230 nan 0.000 0.431 217 T N 3.266 117.890 114.554 0.115 0.000 2.912 217 T HA 0.467 4.817 4.350 0.001 0.000 0.326 217 T C -0.191 174.419 174.700 -0.149 0.000 1.080 217 T CA -0.359 61.762 62.100 0.035 0.000 1.000 217 T CB 0.450 69.438 68.868 0.200 0.000 1.008 217 T HN 0.191 nan 8.240 nan 0.000 0.473 218 I N 5.020 125.374 120.570 -0.359 0.000 2.396 218 I HA 0.329 4.499 4.170 0.001 0.000 0.289 218 I C 0.632 176.523 176.117 -0.377 0.000 1.056 218 I CA -0.695 60.318 61.300 -0.480 0.000 1.365 218 I CB 0.267 37.704 38.000 -0.938 0.000 1.407 218 I HN 0.329 nan 8.210 nan 0.000 0.509 219 V N 5.696 125.414 119.914 -0.326 0.000 2.715 219 V HA 0.682 4.802 4.120 0.001 0.000 0.310 219 V C -2.639 173.301 176.094 -0.256 0.000 1.054 219 V CA -2.568 59.553 62.300 -0.299 0.000 0.928 219 V CB 1.676 33.215 31.823 -0.473 0.000 1.007 219 V HN 0.419 nan 8.190 nan 0.000 0.437 220 P HA 0.114 nan 4.420 nan 0.000 0.266 220 P C 0.884 178.174 177.300 -0.016 0.000 1.193 220 P CA 0.807 63.883 63.100 -0.039 0.000 0.770 220 P CB 0.755 32.449 31.700 -0.009 0.000 0.836 221 A N 3.257 126.149 122.820 0.121 0.000 1.986 221 A HA -0.257 4.063 4.320 0.001 0.000 0.220 221 A C 1.603 179.500 177.584 0.521 0.000 1.171 221 A CA 1.862 54.160 52.037 0.434 0.000 0.640 221 A CB -0.992 18.345 19.000 0.561 0.000 0.811 221 A HN 0.610 nan 8.150 nan 0.000 0.451 222 Q N 0.049 119.906 119.800 0.096 0.000 2.320 222 Q HA 0.143 4.484 4.340 0.001 0.000 0.201 222 Q C 0.150 176.244 176.000 0.155 0.000 0.910 222 Q CA 0.268 56.042 55.803 -0.048 0.000 0.946 222 Q CB -0.164 28.345 28.738 -0.381 0.000 1.062 222 Q HN 0.481 nan 8.270 nan 0.000 0.503 223 T N 1.381 116.058 114.554 0.205 0.000 2.946 223 T HA 0.101 4.452 4.350 0.001 0.000 0.312 223 T C 0.451 175.336 174.700 0.307 0.000 1.066 223 T CA 0.065 62.252 62.100 0.145 0.000 1.138 223 T CB 0.548 69.355 68.868 -0.102 0.000 1.014 223 T HN 0.400 nan 8.240 nan 0.000 0.544 224 S N 1.698 117.509 115.700 0.185 0.000 2.584 224 S HA 0.489 4.959 4.470 0.001 0.000 0.273 224 S C 1.618 176.333 174.600 0.192 0.000 1.311 224 S CA -0.536 57.754 58.200 0.151 0.000 1.034 224 S CB 1.176 64.423 63.200 0.079 0.000 0.939 224 S HN 0.790 nan 8.310 nan 0.000 0.513 225 A N 2.265 125.101 122.820 0.027 0.000 1.917 225 A HA -0.126 4.195 4.320 0.001 0.000 0.219 225 A C 2.008 179.678 177.584 0.143 0.000 1.182 225 A CA 2.010 53.966 52.037 -0.134 0.000 0.633 225 A CB -1.206 17.396 19.000 -0.663 0.000 0.819 225 A HN 0.910 nan 8.150 nan 0.000 0.448 226 E N 0.231 120.470 120.200 0.064 0.000 2.049 226 E HA -0.193 4.157 4.350 0.001 0.000 0.198 226 E C 1.734 178.403 176.600 0.115 0.000 1.007 226 E CA 1.586 58.036 56.400 0.083 0.000 0.809 226 E CB -0.335 29.393 29.700 0.046 0.000 0.749 226 E HN 0.561 nan 8.360 nan 0.000 0.450 227 D N -0.530 119.936 120.400 0.110 0.000 2.123 227 D HA -0.122 4.519 4.640 0.001 0.000 0.196 227 D C 1.907 178.277 176.300 0.117 0.000 0.992 227 D CA 0.689 54.746 54.000 0.096 0.000 0.833 227 D CB -0.191 40.654 40.800 0.076 0.000 0.954 227 D HN -0.005 nan 8.370 nan 0.000 0.455 228 V N 0.909 120.933 119.914 0.184 0.000 2.214 228 V HA -0.246 3.875 4.120 0.001 0.000 0.245 228 V C 2.699 178.898 176.094 0.176 0.000 1.047 228 V CA 1.271 63.691 62.300 0.200 0.000 0.998 228 V CB -0.626 31.458 31.823 0.435 0.000 0.633 228 V HN 0.256 nan 8.190 nan 0.000 0.446 229 L N -0.394 120.982 121.223 0.255 0.000 2.151 229 L HA -0.321 4.019 4.340 0.001 0.000 0.215 229 L C 2.500 179.454 176.870 0.139 0.000 1.084 229 L CA 1.898 56.859 54.840 0.202 0.000 0.764 229 L CB -0.840 41.350 42.059 0.219 0.000 0.891 229 L HN 0.397 nan 8.230 nan 0.000 0.435 230 K N -0.452 120.022 120.400 0.123 0.000 2.360 230 K HA -0.117 4.203 4.320 0.001 0.000 0.201 230 K C 1.860 178.518 176.600 0.098 0.000 1.046 230 K CA 1.054 57.399 56.287 0.097 0.000 0.945 230 K CB -0.070 32.479 32.500 0.081 0.000 0.750 230 K HN 0.378 nan 8.250 nan 0.000 0.464 231 M N 0.063 119.728 119.600 0.108 0.000 2.561 231 M HA 0.016 4.497 4.480 0.001 0.000 0.238 231 M C -0.501 175.890 176.300 0.152 0.000 1.131 231 M CA 0.117 55.494 55.300 0.129 0.000 1.046 231 M CB -0.131 32.551 32.600 0.137 0.000 1.532 231 M HN 0.072 nan 8.290 nan 0.000 0.497 232 N N 1.173 119.949 118.700 0.128 0.000 2.614 232 N HA -0.106 4.635 4.740 0.001 0.000 0.276 232 N C -2.699 172.900 175.510 0.149 0.000 1.119 232 N CA 0.048 53.182 53.050 0.141 0.000 0.742 232 N CB -0.634 37.933 38.487 0.133 0.000 0.900 232 N HN 0.219 nan 8.380 nan 0.000 0.549 233 P HA 0.205 nan 4.420 nan 0.000 0.282 233 P C -0.094 177.214 177.300 0.013 0.000 1.249 233 P CA -0.279 62.781 63.100 -0.066 0.000 0.806 233 P CB 0.939 32.529 31.700 -0.185 0.000 0.984 234 D N 0.403 120.802 120.400 -0.002 0.000 2.289 234 D HA 0.119 4.759 4.640 0.001 0.000 0.207 234 D C 1.030 177.248 176.300 -0.137 0.000 0.966 234 D CA 1.117 55.151 54.000 0.057 0.000 0.868 234 D CB 0.302 41.163 40.800 0.102 0.000 0.943 234 D HN 0.584 nan 8.370 nan 0.000 0.514 235 G N -0.095 108.609 108.800 -0.160 0.000 2.632 235 G HA2 0.537 4.497 3.960 0.001 0.000 0.292 235 G HA3 0.537 4.497 3.960 0.001 0.000 0.292 235 G C -1.555 173.363 174.900 0.030 0.000 1.465 235 G CA -0.721 44.310 45.100 -0.116 0.000 0.824 235 G HN -0.019 nan 8.290 nan 0.000 0.509 236 I N 0.831 121.473 120.570 0.121 0.000 2.406 236 I HA 0.503 4.673 4.170 0.001 0.000 0.290 236 I C -1.074 175.116 176.117 0.121 0.000 0.999 236 I CA -0.754 60.542 61.300 -0.007 0.000 1.124 236 I CB 1.987 39.760 38.000 -0.378 0.000 1.289 236 I HN 0.441 nan 8.210 nan 0.000 0.441 237 F N 7.332 127.246 119.950 -0.060 0.000 2.495 237 F HA 0.655 5.182 4.527 0.001 0.000 0.327 237 F C -1.309 174.380 175.800 -0.185 0.000 1.103 237 F CA -0.769 57.122 58.000 -0.182 0.000 0.949 237 F CB 1.313 40.238 39.000 -0.125 0.000 1.142 237 F HN 0.184 nan 8.300 nan 0.000 0.457 238 L N 6.113 126.452 121.223 -1.473 0.000 2.283 238 L HA 0.390 4.730 4.340 0.001 0.000 0.281 238 L C 0.372 176.455 176.870 -1.311 0.000 1.033 238 L CA -0.753 53.457 54.840 -1.050 0.000 0.848 238 L CB 0.895 42.672 42.059 -0.470 0.000 1.226 238 L HN 0.749 nan 8.230 nan 0.000 0.429 239 S N 2.814 118.006 115.700 -0.846 0.000 2.598 239 S HA 0.172 4.643 4.470 0.001 0.000 0.256 239 S C 0.268 174.822 174.600 -0.076 0.000 1.350 239 S CA -0.632 57.367 58.200 -0.335 0.000 0.984 239 S CB 0.595 63.784 63.200 -0.018 0.000 0.930 239 S HN 0.742 nan 8.310 nan 0.000 0.577 240 N N 0.595 119.292 118.700 -0.006 0.000 2.379 240 N HA 0.639 5.379 4.740 0.001 0.000 0.260 240 N C 0.114 175.665 175.510 0.069 0.000 1.254 240 N CA -0.084 52.971 53.050 0.009 0.000 0.958 240 N CB 0.660 39.217 38.487 0.116 0.000 1.208 240 N HN 1.068 nan 8.380 nan 0.000 0.532 241 G N -1.247 107.578 108.800 0.042 0.000 2.328 241 G HA2 0.339 4.300 3.960 0.001 0.000 0.295 241 G HA3 0.339 4.300 3.960 0.001 0.000 0.295 241 G C -3.358 171.543 174.900 0.002 0.000 1.413 241 G CA -0.853 44.267 45.100 0.033 0.000 0.817 241 G HN 0.541 nan 8.290 nan 0.000 0.546 242 P HA 0.587 nan 4.420 nan 0.000 0.279 242 P C 0.931 178.248 177.300 0.028 0.000 1.276 242 P CA 1.136 64.253 63.100 0.029 0.000 0.801 242 P CB 1.124 32.853 31.700 0.048 0.000 1.127 243 G N 0.106 108.963 108.800 0.095 0.000 2.645 243 G HA2 -0.181 3.779 3.960 0.001 0.000 0.239 243 G HA3 -0.181 3.779 3.960 0.001 0.000 0.239 243 G C -0.863 173.949 174.900 -0.147 0.000 1.331 243 G CA -0.169 44.978 45.100 0.079 0.000 0.890 243 G HN 0.706 nan 8.290 nan 0.000 0.572 244 D N 0.842 120.993 120.400 -0.415 0.000 2.264 244 D HA 0.484 5.125 4.640 0.001 0.000 0.250 244 D C -0.563 175.337 176.300 -0.667 0.000 1.113 244 D CA -1.631 51.716 54.000 -1.087 0.000 0.871 244 D CB 1.647 42.041 40.800 -0.677 0.000 1.167 244 D HN 0.039 nan 8.370 nan 0.000 0.447 245 P HA -0.008 nan 4.420 nan 0.000 0.217 245 P C 1.086 178.107 177.300 -0.464 0.000 1.154 245 P CA 0.839 63.627 63.100 -0.520 0.000 0.841 245 P CB 0.106 31.523 31.700 -0.471 0.000 0.790 246 A N 1.719 124.284 122.820 -0.425 0.000 1.896 246 A HA -0.174 4.147 4.320 0.001 0.000 0.220 246 A C -0.127 177.284 177.584 -0.289 0.000 1.206 246 A CA 2.698 54.544 52.037 -0.319 0.000 0.647 246 A CB -2.533 16.316 19.000 -0.252 0.000 0.828 246 A HN 0.248 nan 8.150 nan 0.000 0.455 247 P HA 0.005 nan 4.420 nan 0.000 0.231 247 P C -0.036 177.107 177.300 -0.262 0.000 1.158 247 P CA 0.522 63.497 63.100 -0.208 0.000 0.763 247 P CB -0.619 30.989 31.700 -0.154 0.000 0.805 248 C N 2.158 121.207 119.300 -0.419 0.000 3.057 248 C HA 0.079 4.540 4.460 0.001 0.000 0.563 248 C C 1.816 176.272 174.990 -0.890 0.000 1.129 248 C CA -0.594 57.968 59.018 -0.760 0.000 1.284 248 C CB -1.942 25.283 27.740 -0.857 0.000 1.532 248 C HN 0.353 nan 8.230 nan 0.000 0.631 249 D N 1.526 121.605 120.400 -0.535 0.000 2.149 249 D HA -0.308 4.333 4.640 0.001 0.000 0.194 249 D C 1.439 177.552 176.300 -0.311 0.000 1.001 249 D CA 2.047 55.850 54.000 -0.328 0.000 0.849 249 D CB -0.719 40.000 40.800 -0.135 0.000 0.939 249 D HN 0.669 nan 8.370 nan 0.000 0.449 250 Y N -0.011 120.236 120.300 -0.088 0.000 2.181 250 Y HA 0.158 4.708 4.550 0.001 0.000 0.288 250 Y C 2.719 178.571 175.900 -0.080 0.000 1.146 250 Y CA 0.755 58.821 58.100 -0.057 0.000 1.164 250 Y CB -1.139 37.322 38.460 0.002 0.000 0.982 250 Y HN 0.111 nan 8.280 nan 0.000 0.515 251 A N 1.418 123.938 122.820 -0.499 0.000 1.873 251 A HA -0.094 4.226 4.320 0.001 0.000 0.215 251 A C 2.264 179.652 177.584 -0.328 0.000 1.186 251 A CA 1.922 53.769 52.037 -0.316 0.000 0.616 251 A CB -1.194 17.399 19.000 -0.679 0.000 0.823 251 A HN 0.530 nan 8.150 nan 0.000 0.442 252 I N -0.226 120.110 120.570 -0.392 0.000 2.163 252 I HA -0.265 3.905 4.170 0.001 0.000 0.243 252 I C 2.648 178.629 176.117 -0.227 0.000 1.085 252 I CA 1.856 62.977 61.300 -0.298 0.000 1.347 252 I CB -0.613 37.209 38.000 -0.296 0.000 1.044 252 I HN 0.269 nan 8.210 nan 0.000 0.408 253 T N 0.628 115.062 114.554 -0.199 0.000 2.652 253 T HA -0.226 4.124 4.350 0.001 0.000 0.267 253 T C 2.062 176.636 174.700 -0.209 0.000 1.039 253 T CA 1.672 63.677 62.100 -0.158 0.000 1.153 253 T CB -0.458 68.351 68.868 -0.098 0.000 0.863 253 T HN 0.498 nan 8.240 nan 0.000 0.428 254 A N 0.755 123.436 122.820 -0.231 0.000 1.933 254 A HA -0.035 4.286 4.320 0.001 0.000 0.218 254 A C 2.303 179.477 177.584 -0.683 0.000 1.175 254 A CA 1.297 53.081 52.037 -0.420 0.000 0.628 254 A CB -0.808 18.038 19.000 -0.257 0.000 0.814 254 A HN 0.521 nan 8.150 nan 0.000 0.444 255 I N -0.600 119.759 120.570 -0.351 0.000 2.179 255 I HA -0.318 3.853 4.170 0.001 0.000 0.242 255 I C 2.767 178.807 176.117 -0.129 0.000 1.088 255 I CA 1.538 62.760 61.300 -0.130 0.000 1.357 255 I CB -0.400 37.539 38.000 -0.102 0.000 1.051 255 I HN 0.412 nan 8.210 nan 0.000 0.409 256 Q N 0.351 120.051 119.800 -0.167 0.000 2.173 256 Q HA -0.312 4.029 4.340 0.001 0.000 0.208 256 Q C 2.185 178.116 176.000 -0.115 0.000 0.989 256 Q CA 1.756 57.487 55.803 -0.119 0.000 0.872 256 Q CB -0.130 28.533 28.738 -0.124 0.000 0.909 256 Q HN 0.315 nan 8.270 nan 0.000 0.420 257 K N -0.040 120.224 120.400 -0.227 0.000 2.025 257 K HA -0.117 4.204 4.320 0.001 0.000 0.207 257 K C 1.589 178.112 176.600 -0.129 0.000 1.049 257 K CA 1.191 57.335 56.287 -0.238 0.000 0.933 257 K CB -0.115 32.140 32.500 -0.409 0.000 0.714 257 K HN 0.074 nan 8.250 nan 0.000 0.438 258 F N 0.686 120.625 119.950 -0.019 0.000 2.269 258 F HA -0.072 4.455 4.527 0.001 0.000 0.301 258 F C 1.454 177.246 175.800 -0.014 0.000 1.082 258 F CA 0.816 58.808 58.000 -0.013 0.000 1.360 258 F CB -0.440 38.542 39.000 -0.029 0.000 1.041 258 F HN -0.024 nan 8.300 nan 0.000 0.512 259 L N -0.539 120.769 121.223 0.142 0.000 2.650 259 L HA -0.050 4.291 4.340 0.001 0.000 0.235 259 L C 1.656 178.562 176.870 0.060 0.000 1.149 259 L CA 0.640 55.530 54.840 0.082 0.000 0.887 259 L CB -0.450 41.632 42.059 0.038 0.000 1.021 259 L HN 0.206 nan 8.230 nan 0.000 0.441 260 E N -0.569 119.668 120.200 0.062 0.000 2.307 260 E HA -0.016 4.335 4.350 0.001 0.000 0.195 260 E C 1.014 177.656 176.600 0.070 0.000 0.975 260 E CA 0.330 56.758 56.400 0.048 0.000 0.878 260 E CB 0.504 30.221 29.700 0.029 0.000 0.845 260 E HN 0.414 nan 8.360 nan 0.000 0.488 261 T N -1.248 113.365 114.554 0.098 0.000 2.847 261 T HA 0.138 4.489 4.350 0.001 0.000 0.279 261 T C 0.477 175.237 174.700 0.099 0.000 0.984 261 T CA -0.656 61.512 62.100 0.114 0.000 0.988 261 T CB 1.131 70.087 68.868 0.147 0.000 1.040 261 T HN -0.278 nan 8.240 nan 0.000 0.528 262 D N -0.076 120.397 120.400 0.122 0.000 2.340 262 D HA 0.272 4.913 4.640 0.001 0.000 0.217 262 D C 0.472 176.749 176.300 -0.038 0.000 1.081 262 D CA -0.126 53.946 54.000 0.120 0.000 0.842 262 D CB -0.137 40.797 40.800 0.224 0.000 0.934 262 D HN 0.522 nan 8.370 nan 0.000 0.511 263 I N 2.645 123.112 120.570 -0.171 0.000 2.683 263 I HA 0.019 4.190 4.170 0.001 0.000 0.286 263 I C -2.027 173.918 176.117 -0.286 0.000 1.175 263 I CA -1.192 59.815 61.300 -0.488 0.000 1.429 263 I CB 0.359 38.167 38.000 -0.320 0.000 1.371 263 I HN -0.286 nan 8.210 nan 0.000 0.569 264 P HA 0.186 nan 4.420 nan 0.000 0.276 264 P C -0.761 176.628 177.300 0.149 0.000 1.235 264 P CA -0.106 62.966 63.100 -0.046 0.000 0.772 264 P CB 0.896 32.545 31.700 -0.086 0.000 0.871 265 V N 4.920 124.953 119.914 0.199 0.000 2.540 265 V HA 0.537 4.658 4.120 0.001 0.000 0.302 265 V C -0.664 175.454 176.094 0.039 0.000 1.035 265 V CA -0.444 61.921 62.300 0.108 0.000 0.873 265 V CB 1.459 33.285 31.823 0.005 0.000 0.992 265 V HN 0.400 nan 8.190 nan 0.000 0.428 266 F N 3.083 122.722 119.950 -0.518 0.000 2.561 266 F HA 0.889 5.417 4.527 0.001 0.000 0.313 266 F C 0.112 175.472 175.800 -0.733 0.000 1.126 266 F CA -1.010 56.434 58.000 -0.928 0.000 0.918 266 F CB 2.034 40.003 39.000 -1.719 0.000 1.199 266 F HN 0.604 nan 8.300 nan 0.000 0.444 267 G N 5.652 113.755 108.800 -1.160 0.000 2.571 267 G HA2 0.677 4.637 3.960 0.001 0.000 0.304 267 G HA3 0.677 4.637 3.960 0.001 0.000 0.304 267 G C -1.931 172.342 174.900 -1.046 0.000 1.314 267 G CA -0.748 43.688 45.100 -1.106 0.000 0.975 267 G HN 0.641 nan 8.290 nan 0.000 0.485 268 I N 1.465 121.550 120.570 -0.809 0.000 2.418 268 I HA 0.302 4.473 4.170 0.001 0.000 0.287 268 I C 0.998 176.872 176.117 -0.405 0.000 1.008 268 I CA -0.337 60.649 61.300 -0.524 0.000 1.104 268 I CB 1.434 39.211 38.000 -0.371 0.000 1.264 268 I HN 0.958 nan 8.210 nan 0.000 0.438 269 C N 4.625 123.684 119.300 -0.402 0.000 5.145 269 C HA -0.344 4.117 4.460 0.001 0.000 0.287 269 C C 2.096 176.964 174.990 -0.203 0.000 2.128 269 C CA 1.587 60.396 59.018 -0.348 0.000 1.936 269 C CB -1.592 25.872 27.740 -0.460 0.000 3.230 269 C HN 0.898 nan 8.230 nan 0.000 0.589 270 L N 2.348 123.466 121.223 -0.175 0.000 2.043 270 L HA 0.138 4.478 4.340 0.001 0.000 0.212 270 L C 2.492 179.207 176.870 -0.260 0.000 1.075 270 L CA 3.491 58.213 54.840 -0.197 0.000 0.752 270 L CB -1.185 40.779 42.059 -0.158 0.000 0.891 270 L HN 0.884 nan 8.230 nan 0.000 0.432 271 G N -1.825 106.835 108.800 -0.234 0.000 2.476 271 G HA2 -0.422 3.539 3.960 0.001 0.000 0.218 271 G HA3 -0.422 3.539 3.960 0.001 0.000 0.218 271 G C 1.522 176.236 174.900 -0.310 0.000 1.164 271 G CA 1.165 46.089 45.100 -0.295 0.000 0.768 271 G HN 0.662 nan 8.290 nan 0.000 0.560 272 H N 0.411 119.248 119.070 -0.388 0.000 2.353 272 H HA -0.029 4.528 4.556 0.001 0.000 0.300 272 H C 2.586 177.750 175.328 -0.272 0.000 1.090 272 H CA 2.228 58.077 56.048 -0.331 0.000 1.327 272 H CB -0.193 29.365 29.762 -0.340 0.000 1.383 272 H HN 0.443 nan 8.280 nan 0.000 0.508 273 Q N -0.002 119.554 119.800 -0.406 0.000 2.046 273 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 273 Q C 2.601 178.368 176.000 -0.388 0.000 0.975 273 Q CA 1.550 57.093 55.803 -0.434 0.000 0.836 273 Q CB 0.000 28.554 28.738 -0.307 0.000 0.896 273 Q HN 0.466 nan 8.270 nan 0.000 0.428 274 L N 0.288 121.282 121.223 -0.382 0.000 1.989 274 L HA -0.232 4.109 4.340 0.001 0.000 0.211 274 L C 2.450 179.135 176.870 -0.309 0.000 1.071 274 L CA 0.864 55.474 54.840 -0.383 0.000 0.749 274 L CB -0.682 41.100 42.059 -0.462 0.000 0.890 274 L HN 0.308 nan 8.230 nan 0.000 0.431 275 L N 0.473 121.523 121.223 -0.288 0.000 2.043 275 L HA -0.211 4.130 4.340 0.001 0.000 0.212 275 L C 2.572 179.312 176.870 -0.218 0.000 1.075 275 L CA 2.155 56.859 54.840 -0.226 0.000 0.752 275 L CB -0.766 41.167 42.059 -0.210 0.000 0.891 275 L HN 0.169 nan 8.230 nan 0.000 0.432 276 A N -0.636 122.008 122.820 -0.293 0.000 1.898 276 A HA -0.106 4.215 4.320 0.001 0.000 0.216 276 A C 2.238 179.701 177.584 -0.201 0.000 1.181 276 A CA 1.772 53.657 52.037 -0.253 0.000 0.620 276 A CB -0.804 17.993 19.000 -0.340 0.000 0.819 276 A HN 0.523 nan 8.150 nan 0.000 0.442 277 L N -0.608 120.477 121.223 -0.229 0.000 1.994 277 L HA -0.201 4.139 4.340 0.001 0.000 0.208 277 L C 3.020 179.787 176.870 -0.171 0.000 1.071 277 L CA 1.234 55.953 54.840 -0.203 0.000 0.745 277 L CB -0.624 41.289 42.059 -0.242 0.000 0.892 277 L HN 0.399 nan 8.230 nan 0.000 0.431 278 A N -0.973 121.738 122.820 -0.182 0.000 2.131 278 A HA -0.158 4.162 4.320 0.001 0.000 0.220 278 A C 2.286 179.805 177.584 -0.108 0.000 1.158 278 A CA 1.949 53.896 52.037 -0.150 0.000 0.665 278 A CB -0.420 18.488 19.000 -0.154 0.000 0.795 278 A HN 0.437 nan 8.150 nan 0.000 0.460 279 S N -2.394 113.243 115.700 -0.105 0.000 2.535 279 S HA 0.402 4.872 4.470 0.001 0.000 0.214 279 S C 1.333 175.894 174.600 -0.064 0.000 0.980 279 S CA 0.685 58.843 58.200 -0.071 0.000 0.907 279 S CB 0.511 63.677 63.200 -0.056 0.000 0.790 279 S HN 1.531 nan 8.310 nan 0.000 0.510 280 G N 1.081 109.833 108.800 -0.080 0.000 2.192 280 G HA2 -0.086 3.875 3.960 0.001 0.000 0.193 280 G HA3 -0.086 3.875 3.960 0.001 0.000 0.193 280 G C 0.159 175.016 174.900 -0.071 0.000 0.999 280 G CA -0.214 44.845 45.100 -0.069 0.000 0.659 280 G HN 0.760 nan 8.290 nan 0.000 0.503 281 A N 0.101 122.869 122.820 -0.088 0.000 2.257 281 A HA 0.768 5.089 4.320 0.001 0.000 0.289 281 A C 0.454 177.978 177.584 -0.099 0.000 1.095 281 A CA -0.040 51.944 52.037 -0.088 0.000 0.836 281 A CB 0.661 19.601 19.000 -0.099 0.000 1.111 281 A HN 0.270 nan 8.150 nan 0.000 0.497 282 K N 0.042 120.391 120.400 -0.085 0.000 2.221 282 K HA 0.576 4.897 4.320 0.001 0.000 0.243 282 K C -0.462 176.087 176.600 -0.086 0.000 0.968 282 K CA -0.375 55.862 56.287 -0.083 0.000 0.846 282 K CB 1.825 34.290 32.500 -0.058 0.000 1.141 282 K HN 0.846 nan 8.250 nan 0.000 0.434 283 T N -2.012 112.492 114.554 -0.082 0.000 2.885 283 T HA 0.613 4.963 4.350 0.001 0.000 0.285 283 T C -0.159 174.549 174.700 0.014 0.000 1.019 283 T CA -0.738 61.330 62.100 -0.054 0.000 1.010 283 T CB 1.243 70.052 68.868 -0.099 0.000 1.022 283 T HN 0.406 nan 8.240 nan 0.000 0.466 284 V N -0.072 119.882 119.914 0.067 0.000 3.102 284 V HA 0.742 4.863 4.120 0.001 0.000 0.312 284 V C -0.640 175.536 176.094 0.137 0.000 1.135 284 V CA -1.368 60.981 62.300 0.082 0.000 1.022 284 V CB 1.874 33.704 31.823 0.012 0.000 1.056 284 V HN 1.122 nan 8.190 nan 0.000 0.436 285 K N 2.491 122.908 120.400 0.029 0.000 2.211 285 K HA 0.602 4.923 4.320 0.001 0.000 0.275 285 K C -0.349 176.105 176.600 -0.242 0.000 1.024 285 K CA -0.584 55.551 56.287 -0.252 0.000 0.887 285 K CB 1.228 33.544 32.500 -0.306 0.000 1.084 285 K HN 0.820 nan 8.250 nan 0.000 0.463 286 M N 3.430 122.827 119.600 -0.338 0.000 2.242 286 M HA 0.053 4.533 4.480 0.001 0.000 0.344 286 M C 1.471 177.614 176.300 -0.262 0.000 1.140 286 M CA 0.170 55.285 55.300 -0.308 0.000 1.160 286 M CB 0.936 33.274 32.600 -0.437 0.000 1.491 286 M HN 0.630 nan 8.290 nan 0.000 0.459 287 K N 1.903 122.171 120.400 -0.220 0.000 2.034 287 K HA -0.216 4.105 4.320 0.001 0.000 0.214 287 K C 0.963 177.570 176.600 0.013 0.000 1.051 287 K CA 2.448 58.679 56.287 -0.093 0.000 0.931 287 K CB 0.024 32.494 32.500 -0.049 0.000 0.715 287 K HN 0.753 nan 8.250 nan 0.000 0.446 288 F N -2.792 117.122 119.950 -0.060 0.000 2.925 288 F HA 0.429 4.957 4.527 0.001 0.000 0.355 288 F C 0.353 176.100 175.800 -0.087 0.000 1.073 288 F CA 0.093 58.070 58.000 -0.038 0.000 1.127 288 F CB 0.257 39.294 39.000 0.060 0.000 1.123 288 F HN 0.205 nan 8.300 nan 0.000 0.551 289 G N 1.340 109.836 108.800 -0.507 0.000 2.741 289 G HA2 -0.187 3.773 3.960 0.001 0.000 0.222 289 G HA3 -0.187 3.773 3.960 0.001 0.000 0.222 289 G C -1.168 173.346 174.900 -0.643 0.000 1.364 289 G CA -0.238 44.452 45.100 -0.683 0.000 0.866 289 G HN 0.819 nan 8.290 nan 0.000 0.555 290 H N 0.151 118.668 119.070 -0.921 0.000 2.708 290 H HA 0.579 5.136 4.556 0.001 0.000 0.320 290 H C -0.861 174.073 175.328 -0.658 0.000 0.991 290 H CA -0.626 55.103 56.048 -0.531 0.000 1.243 290 H CB 1.260 30.712 29.762 -0.517 0.000 1.446 290 H HN 0.616 nan 8.280 nan 0.000 0.502 291 H N 2.190 121.337 119.070 0.127 0.000 3.177 291 H HA 0.546 5.103 4.556 0.001 0.000 0.314 291 H C -0.004 175.431 175.328 0.178 0.000 1.059 291 H CA -0.607 55.514 56.048 0.122 0.000 1.515 291 H CB 1.633 31.437 29.762 0.069 0.000 1.672 291 H HN 0.935 nan 8.280 nan 0.000 0.514 292 G N 0.019 108.997 108.800 0.296 0.000 2.322 292 G HA2 0.416 4.376 3.960 0.001 0.000 0.295 292 G HA3 0.416 4.376 3.960 0.001 0.000 0.295 292 G C -0.306 174.735 174.900 0.235 0.000 1.369 292 G CA -0.286 44.979 45.100 0.275 0.000 0.821 292 G HN 0.621 nan 8.290 nan 0.000 0.536 293 G N -0.615 108.307 108.800 0.203 0.000 3.993 293 G HA2 0.400 4.360 3.960 0.001 0.000 0.294 293 G HA3 0.400 4.360 3.960 0.001 0.000 0.294 293 G C 0.335 175.323 174.900 0.148 0.000 1.043 293 G CA 0.535 45.733 45.100 0.165 0.000 0.839 293 G HN 0.995 nan 8.290 nan 0.000 0.516 294 N N -1.073 117.735 118.700 0.180 0.000 2.305 294 N HA 0.082 4.822 4.740 0.001 0.000 0.248 294 N C -0.524 175.014 175.510 0.048 0.000 1.290 294 N CA -0.665 52.464 53.050 0.131 0.000 0.873 294 N CB -0.630 37.959 38.487 0.170 0.000 1.261 294 N HN 0.320 nan 8.380 nan 0.000 0.504 295 H N 2.485 121.511 119.070 -0.072 0.000 2.864 295 H HA 0.259 4.816 4.556 0.001 0.000 0.281 295 H C -2.219 172.843 175.328 -0.443 0.000 1.093 295 H CA -1.510 54.298 56.048 -0.399 0.000 1.453 295 H CB 1.007 30.664 29.762 -0.175 0.000 1.462 295 H HN 0.105 nan 8.280 nan 0.000 0.480 296 P HA 0.014 nan 4.420 nan 0.000 0.276 296 P C -0.979 176.257 177.300 -0.107 0.000 1.253 296 P CA -0.072 62.849 63.100 -0.298 0.000 0.766 296 P CB 1.316 32.784 31.700 -0.387 0.000 0.845 297 V N 4.815 124.736 119.914 0.011 0.000 2.483 297 V HA 0.316 4.437 4.120 0.001 0.000 0.297 297 V C 0.360 176.531 176.094 0.128 0.000 1.027 297 V CA -0.733 61.615 62.300 0.079 0.000 0.855 297 V CB 1.973 33.859 31.823 0.106 0.000 0.995 297 V HN 0.451 nan 8.190 nan 0.000 0.424 298 K N 3.080 123.558 120.400 0.130 0.000 2.172 298 K HA 0.312 4.633 4.320 0.001 0.000 0.276 298 K C -0.396 176.328 176.600 0.207 0.000 1.013 298 K CA -0.551 55.819 56.287 0.137 0.000 0.913 298 K CB 1.049 33.597 32.500 0.080 0.000 1.055 298 K HN 0.698 nan 8.250 nan 0.000 0.461 299 D N 4.919 125.430 120.400 0.185 0.000 2.422 299 D HA -0.020 4.621 4.640 0.001 0.000 0.227 299 D C 1.248 177.521 176.300 -0.044 0.000 1.190 299 D CA -0.385 53.644 54.000 0.048 0.000 0.905 299 D CB 0.915 41.763 40.800 0.080 0.000 1.034 299 D HN 0.423 nan 8.370 nan 0.000 0.507 300 V N 2.153 122.015 119.914 -0.087 0.000 2.392 300 V HA -0.239 3.882 4.120 0.001 0.000 0.249 300 V C 1.741 177.800 176.094 -0.059 0.000 1.059 300 V CA 1.527 63.797 62.300 -0.050 0.000 1.051 300 V CB -0.640 31.163 31.823 -0.034 0.000 0.658 300 V HN 0.393 nan 8.190 nan 0.000 0.455 301 E N 0.680 120.822 120.200 -0.098 0.000 2.028 301 E HA -0.156 4.194 4.350 0.001 0.000 0.191 301 E C 2.217 178.783 176.600 -0.057 0.000 0.988 301 E CA 1.763 58.114 56.400 -0.081 0.000 0.799 301 E CB -0.172 29.463 29.700 -0.107 0.000 0.755 301 E HN 0.645 nan 8.360 nan 0.000 0.447 302 K N 0.035 120.404 120.400 -0.052 0.000 2.379 302 K HA 0.053 4.373 4.320 0.001 0.000 0.194 302 K C 0.276 176.870 176.600 -0.011 0.000 1.031 302 K CA 0.223 56.493 56.287 -0.028 0.000 1.037 302 K CB 0.299 32.786 32.500 -0.021 0.000 0.824 302 K HN -0.021 nan 8.250 nan 0.000 0.516 303 N N 0.557 119.253 118.700 -0.007 0.000 2.758 303 N HA -0.141 4.600 4.740 0.001 0.000 0.248 303 N C -1.185 174.335 175.510 0.017 0.000 1.076 303 N CA 0.803 53.857 53.050 0.006 0.000 0.696 303 N CB -1.357 37.132 38.487 0.003 0.000 0.979 303 N HN 0.106 nan 8.380 nan 0.000 0.550 304 V N -2.900 117.031 119.914 0.028 0.000 2.769 304 V HA 0.871 4.992 4.120 0.001 0.000 0.312 304 V C 0.541 176.669 176.094 0.057 0.000 1.061 304 V CA -1.008 61.314 62.300 0.037 0.000 0.931 304 V CB 2.312 34.155 31.823 0.033 0.000 1.010 304 V HN -0.048 nan 8.190 nan 0.000 0.433 305 V N 4.455 124.398 119.914 0.048 0.000 2.483 305 V HA 0.595 4.716 4.120 0.001 0.000 0.295 305 V C 0.065 176.190 176.094 0.051 0.000 1.035 305 V CA -0.357 61.973 62.300 0.050 0.000 0.896 305 V CB 1.520 33.359 31.823 0.027 0.000 0.986 305 V HN 0.946 nan 8.190 nan 0.000 0.447 306 M N 5.001 124.639 119.600 0.063 0.000 2.465 306 M HA 0.575 5.056 4.480 0.001 0.000 0.316 306 M C -1.213 175.115 176.300 0.046 0.000 1.121 306 M CA -0.695 54.641 55.300 0.060 0.000 0.934 306 M CB 2.259 34.904 32.600 0.074 0.000 1.692 306 M HN 0.298 nan 8.290 nan 0.000 0.444 307 I N 2.850 123.445 120.570 0.042 0.000 2.312 307 I HA 0.318 4.489 4.170 0.001 0.000 0.291 307 I C 0.486 176.649 176.117 0.078 0.000 1.031 307 I CA -0.043 61.278 61.300 0.034 0.000 1.293 307 I CB 0.327 38.343 38.000 0.027 0.000 1.403 307 I HN 0.732 nan 8.210 nan 0.000 0.484 308 T N 2.623 117.234 114.554 0.095 0.000 2.930 308 T HA 0.845 5.196 4.350 0.001 0.000 0.290 308 T C -0.297 174.497 174.700 0.155 0.000 1.052 308 T CA -0.947 61.237 62.100 0.141 0.000 1.017 308 T CB 2.232 71.197 68.868 0.161 0.000 1.137 308 T HN 0.604 nan 8.240 nan 0.000 0.511 309 A N 1.987 124.916 122.820 0.182 0.000 2.260 309 A HA 0.657 4.978 4.320 0.001 0.000 0.308 309 A C -0.095 177.614 177.584 0.209 0.000 1.254 309 A CA -0.645 51.502 52.037 0.185 0.000 0.874 309 A CB 0.357 19.463 19.000 0.176 0.000 1.153 309 A HN 0.678 nan 8.150 nan 0.000 0.527 310 Q N 1.181 121.095 119.800 0.189 0.000 2.377 310 Q HA 0.451 4.791 4.340 0.001 0.000 0.271 310 Q C -1.190 174.929 176.000 0.199 0.000 1.077 310 Q CA -0.570 55.352 55.803 0.199 0.000 0.820 310 Q CB 2.178 30.971 28.738 0.091 0.000 1.347 310 Q HN 0.772 nan 8.270 nan 0.000 0.444 311 N N 1.436 120.280 118.700 0.239 0.000 2.785 311 N HA 0.105 4.846 4.740 0.001 0.000 0.224 311 N C -2.086 173.480 175.510 0.094 0.000 1.448 311 N CA -0.200 52.919 53.050 0.115 0.000 0.748 311 N CB 0.154 38.650 38.487 0.016 0.000 1.385 311 N HN 0.735 nan 8.380 nan 0.000 0.538 312 H N -2.312 116.600 119.070 -0.262 0.000 2.974 312 H HA 0.640 5.196 4.556 0.001 0.000 0.366 312 H C 0.365 175.516 175.328 -0.294 0.000 1.155 312 H CA -1.072 54.863 56.048 -0.188 0.000 1.186 312 H CB 1.434 31.107 29.762 -0.149 0.000 1.799 312 H HN 0.058 nan 8.280 nan 0.000 0.541 313 G N 1.198 109.924 108.800 -0.124 0.000 3.062 313 G HA2 0.206 4.167 3.960 0.001 0.000 0.228 313 G HA3 0.206 4.167 3.960 0.001 0.000 0.228 313 G C -0.700 173.903 174.900 -0.495 0.000 1.094 313 G CA -0.052 44.853 45.100 -0.324 0.000 0.782 313 G HN 0.355 nan 8.290 nan 0.000 0.541 314 F N 0.310 120.230 119.950 -0.049 0.000 2.561 314 F HA 0.800 5.327 4.527 0.001 0.000 0.321 314 F C 0.281 176.085 175.800 0.008 0.000 1.065 314 F CA -1.069 56.904 58.000 -0.045 0.000 0.934 314 F CB 2.438 41.401 39.000 -0.062 0.000 1.215 314 F HN 0.083 nan 8.300 nan 0.000 0.471 315 A N 0.654 123.560 122.820 0.145 0.000 2.587 315 A HA 0.765 5.086 4.320 0.001 0.000 0.293 315 A C -1.692 175.895 177.584 0.005 0.000 1.087 315 A CA -0.790 51.283 52.037 0.060 0.000 0.692 315 A CB 1.230 20.244 19.000 0.024 0.000 1.291 315 A HN 0.465 nan 8.150 nan 0.000 0.407 316 V N 2.133 122.028 119.914 -0.033 0.000 2.488 316 V HA 0.211 4.331 4.120 0.001 0.000 0.277 316 V C 0.078 176.152 176.094 -0.033 0.000 1.046 316 V CA -0.232 62.021 62.300 -0.078 0.000 0.986 316 V CB 1.204 32.927 31.823 -0.166 0.000 0.989 316 V HN 0.874 nan 8.190 nan 0.000 0.475 317 D N 3.514 123.893 120.400 -0.036 0.000 2.348 317 D HA 0.029 4.670 4.640 0.001 0.000 0.253 317 D C 0.993 177.283 176.300 -0.016 0.000 1.161 317 D CA 0.077 54.066 54.000 -0.020 0.000 0.876 317 D CB 1.329 42.116 40.800 -0.021 0.000 1.160 317 D HN 0.746 nan 8.370 nan 0.000 0.459 318 E N 2.761 122.961 120.200 -0.000 0.000 2.152 318 E HA -0.117 4.234 4.350 0.001 0.000 0.192 318 E C 1.033 177.635 176.600 0.003 0.000 0.983 318 E CA 0.530 56.935 56.400 0.008 0.000 0.818 318 E CB 0.085 29.798 29.700 0.022 0.000 0.758 318 E HN 0.522 nan 8.360 nan 0.000 0.467 319 A N 0.584 123.404 122.820 -0.000 0.000 2.291 319 A HA 0.024 4.344 4.320 0.001 0.000 0.220 319 A C 1.279 178.858 177.584 -0.008 0.000 1.262 319 A CA 0.837 52.873 52.037 -0.002 0.000 0.867 319 A CB -0.329 18.671 19.000 0.000 0.000 0.888 319 A HN 0.298 nan 8.150 nan 0.000 0.487 320 T N -4.130 110.415 114.554 -0.014 0.000 3.262 320 T HA 0.369 4.719 4.350 0.001 0.000 0.300 320 T C -0.167 174.517 174.700 -0.026 0.000 0.959 320 T CA -0.310 61.776 62.100 -0.022 0.000 0.936 320 T CB -0.418 68.432 68.868 -0.031 0.000 1.169 320 T HN -0.001 nan 8.240 nan 0.000 0.532 321 L N 4.439 125.652 121.223 -0.018 0.000 2.313 321 L HA 0.463 4.803 4.340 0.001 0.000 0.282 321 L C -2.065 174.798 176.870 -0.011 0.000 1.092 321 L CA -1.933 52.897 54.840 -0.016 0.000 0.831 321 L CB 0.417 42.474 42.059 -0.003 0.000 1.159 321 L HN 0.063 nan 8.230 nan 0.000 0.442 322 P HA -0.020 nan 4.420 nan 0.000 0.266 322 P C 0.196 177.497 177.300 0.002 0.000 1.193 322 P CA -0.025 63.069 63.100 -0.010 0.000 0.770 322 P CB 0.572 32.263 31.700 -0.015 0.000 0.836 323 A N 3.121 125.943 122.820 0.002 0.000 2.186 323 A HA -0.203 4.117 4.320 0.001 0.000 0.219 323 A C 1.556 179.149 177.584 0.015 0.000 1.159 323 A CA 1.586 53.627 52.037 0.008 0.000 0.680 323 A CB -1.382 17.620 19.000 0.004 0.000 0.787 323 A HN 0.814 nan 8.150 nan 0.000 0.467 324 N N -1.167 117.544 118.700 0.018 0.000 2.383 324 N HA 0.181 4.921 4.740 0.001 0.000 0.192 324 N C -0.130 175.410 175.510 0.050 0.000 1.141 324 N CA -0.147 52.922 53.050 0.031 0.000 0.851 324 N CB 0.069 38.573 38.487 0.028 0.000 0.976 324 N HN 0.366 nan 8.380 nan 0.000 0.465 325 L N 2.362 123.610 121.223 0.042 0.000 2.318 325 L HA 0.359 4.699 4.340 0.001 0.000 0.277 325 L C -0.339 176.571 176.870 0.065 0.000 1.008 325 L CA -0.971 53.905 54.840 0.060 0.000 0.846 325 L CB 1.287 43.364 42.059 0.031 0.000 1.220 325 L HN 0.273 nan 8.230 nan 0.000 0.423 326 R N 3.104 123.663 120.500 0.098 0.000 2.428 326 R HA 0.561 4.901 4.340 0.001 0.000 0.294 326 R C -1.042 175.322 176.300 0.107 0.000 1.000 326 R CA -0.681 55.467 56.100 0.080 0.000 0.960 326 R CB 1.494 31.825 30.300 0.051 0.000 1.076 326 R HN 0.226 nan 8.270 nan 0.000 0.475 327 V N 3.664 123.623 119.914 0.074 0.000 2.521 327 V HA 0.017 4.138 4.120 0.001 0.000 0.286 327 V C 1.383 177.514 176.094 0.062 0.000 1.034 327 V CA 0.608 62.957 62.300 0.082 0.000 1.045 327 V CB 0.975 32.831 31.823 0.055 0.000 0.974 327 V HN 1.124 nan 8.190 nan 0.000 0.480 328 T N 1.056 115.665 114.554 0.092 0.000 3.000 328 T HA 0.215 4.566 4.350 0.001 0.000 0.248 328 T C 0.415 174.906 174.700 -0.349 0.000 1.034 328 T CA 0.239 62.299 62.100 -0.066 0.000 1.060 328 T CB 0.124 69.022 68.868 0.050 0.000 0.983 328 T HN 0.690 nan 8.240 nan 0.000 0.482 329 H N -0.370 118.773 119.070 0.122 0.000 3.012 329 H HA 0.791 5.347 4.556 0.001 0.000 0.367 329 H C -1.212 174.147 175.328 0.052 0.000 1.211 329 H CA -0.872 55.241 56.048 0.107 0.000 1.139 329 H CB 1.903 31.779 29.762 0.190 0.000 1.838 329 H HN 0.055 nan 8.280 nan 0.000 0.550 330 K N 0.390 120.898 120.400 0.180 0.000 2.508 330 K HA 0.448 4.769 4.320 0.001 0.000 0.260 330 K C -0.783 175.877 176.600 0.099 0.000 0.949 330 K CA -0.914 55.438 56.287 0.108 0.000 0.834 330 K CB 2.806 35.359 32.500 0.088 0.000 1.365 330 K HN 0.512 nan 8.250 nan 0.000 0.437 331 S N 1.785 117.547 115.700 0.103 0.000 2.531 331 S HA 0.098 4.569 4.470 0.001 0.000 0.279 331 S C 0.753 175.431 174.600 0.129 0.000 1.305 331 S CA -0.388 57.897 58.200 0.142 0.000 1.058 331 S CB 0.342 63.707 63.200 0.276 0.000 0.899 331 S HN 0.504 nan 8.310 nan 0.000 0.493 332 L N 5.372 126.632 121.223 0.061 0.000 2.492 332 L HA 0.279 4.620 4.340 0.001 0.000 0.223 332 L C 1.356 178.298 176.870 0.121 0.000 1.132 332 L CA 0.953 55.817 54.840 0.039 0.000 0.850 332 L CB -0.570 41.466 42.059 -0.039 0.000 0.966 332 L HN 0.692 nan 8.230 nan 0.000 0.454 333 F N 0.297 120.235 119.950 -0.021 0.000 2.179 333 F HA -0.034 4.493 4.527 0.001 0.000 0.292 333 F C 1.889 177.698 175.800 0.013 0.000 1.089 333 F CA 1.178 59.116 58.000 -0.104 0.000 1.295 333 F CB -0.310 38.455 39.000 -0.393 0.000 1.041 333 F HN 0.334 nan 8.300 nan 0.000 0.487 334 D N -2.999 117.587 120.400 0.309 0.000 2.525 334 D HA 0.220 4.860 4.640 0.001 0.000 0.231 334 D C 1.561 177.959 176.300 0.164 0.000 1.216 334 D CA 0.763 54.894 54.000 0.219 0.000 0.813 334 D CB 0.045 40.986 40.800 0.234 0.000 1.108 334 D HN 0.289 nan 8.370 nan 0.000 0.524 335 G N 0.701 109.596 108.800 0.158 0.000 2.179 335 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 335 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 335 G C 0.594 175.559 174.900 0.108 0.000 0.977 335 G CA 0.694 45.862 45.100 0.112 0.000 0.641 335 G HN 0.878 nan 8.290 nan 0.000 0.533 336 T N -0.804 113.836 114.554 0.144 0.000 2.900 336 T HA 0.530 4.880 4.350 0.001 0.000 0.307 336 T C 0.671 175.430 174.700 0.097 0.000 1.065 336 T CA -0.169 62.003 62.100 0.119 0.000 1.105 336 T CB 1.927 70.884 68.868 0.148 0.000 0.979 336 T HN 1.027 nan 8.240 nan 0.000 0.544 337 L N 2.198 123.460 121.223 0.064 0.000 2.490 337 L HA 0.195 4.535 4.340 0.001 0.000 0.274 337 L C 1.041 177.907 176.870 -0.007 0.000 1.201 337 L CA 0.738 55.611 54.840 0.055 0.000 0.869 337 L CB 0.258 42.357 42.059 0.067 0.000 1.123 337 L HN 0.764 nan 8.230 nan 0.000 0.484 338 Q N 3.227 122.998 119.800 -0.048 0.000 2.171 338 Q HA 0.379 4.720 4.340 0.001 0.000 0.250 338 Q C 0.053 175.793 176.000 -0.433 0.000 0.791 338 Q CA 0.550 56.161 55.803 -0.320 0.000 0.950 338 Q CB 1.492 30.066 28.738 -0.273 0.000 1.151 338 Q HN 0.817 nan 8.270 nan 0.000 0.480 339 G N 1.296 110.109 108.800 0.023 0.000 2.718 339 G HA2 0.664 4.625 3.960 0.001 0.000 0.295 339 G HA3 0.664 4.625 3.960 0.001 0.000 0.295 339 G C -1.146 173.957 174.900 0.338 0.000 1.421 339 G CA -0.544 44.723 45.100 0.279 0.000 0.902 339 G HN 0.095 nan 8.290 nan 0.000 0.501 340 I N -1.504 119.292 120.570 0.376 0.000 2.913 340 I HA 0.749 4.920 4.170 0.001 0.000 0.302 340 I C -1.799 174.530 176.117 0.353 0.000 1.246 340 I CA -1.173 60.308 61.300 0.300 0.000 1.010 340 I CB 2.975 41.101 38.000 0.210 0.000 1.259 340 I HN 0.559 nan 8.210 nan 0.000 0.434 341 H N 3.260 122.456 119.070 0.211 0.000 2.856 341 H HA 0.492 5.048 4.556 0.001 0.000 0.355 341 H C -1.194 174.220 175.328 0.142 0.000 1.079 341 H CA -0.777 55.407 56.048 0.228 0.000 1.240 341 H CB 2.392 32.278 29.762 0.207 0.000 1.701 341 H HN 0.554 nan 8.280 nan 0.000 0.527 342 R N 2.375 123.223 120.500 0.580 0.000 2.351 342 R HA 0.035 4.376 4.340 0.001 0.000 0.318 342 R C 1.206 177.684 176.300 0.298 0.000 1.055 342 R CA 0.451 56.750 56.100 0.333 0.000 0.968 342 R CB 0.274 30.708 30.300 0.224 0.000 0.974 342 R HN 0.833 nan 8.270 nan 0.000 0.439 343 T N -1.623 113.012 114.554 0.134 0.000 2.915 343 T HA -0.145 4.206 4.350 0.001 0.000 0.269 343 T C 0.996 175.720 174.700 0.040 0.000 1.071 343 T CA 1.387 63.512 62.100 0.042 0.000 1.132 343 T CB 0.067 68.951 68.868 0.027 0.000 0.878 343 T HN 0.593 nan 8.240 nan 0.000 0.479 344 D N -0.288 120.153 120.400 0.069 0.000 2.407 344 D HA 0.133 4.774 4.640 0.001 0.000 0.208 344 D C 0.587 176.936 176.300 0.081 0.000 1.083 344 D CA -0.067 53.969 54.000 0.060 0.000 0.844 344 D CB 0.301 41.129 40.800 0.047 0.000 0.967 344 D HN 0.188 nan 8.370 nan 0.000 0.506 345 K N 0.585 121.059 120.400 0.123 0.000 2.444 345 K HA 0.359 4.679 4.320 0.001 0.000 0.252 345 K C -2.650 174.068 176.600 0.196 0.000 0.993 345 K CA -1.915 54.451 56.287 0.131 0.000 0.847 345 K CB 2.238 34.803 32.500 0.108 0.000 1.340 345 K HN -0.255 nan 8.250 nan 0.000 0.446 346 P HA 0.131 nan 4.420 nan 0.000 0.249 346 P C -1.104 176.302 177.300 0.177 0.000 1.686 346 P CA 0.064 63.261 63.100 0.163 0.000 0.873 346 P CB -0.190 31.556 31.700 0.077 0.000 1.828 347 A N 1.533 124.470 122.820 0.194 0.000 2.398 347 A HA 0.778 5.098 4.320 0.001 0.000 0.301 347 A C -0.950 176.645 177.584 0.020 0.000 1.041 347 A CA -0.523 51.598 52.037 0.140 0.000 0.711 347 A CB 1.396 20.448 19.000 0.088 0.000 1.240 347 A HN 0.175 nan 8.150 nan 0.000 0.420 348 F N 0.168 119.951 119.950 -0.278 0.000 2.686 348 F HA 0.887 5.414 4.527 0.001 0.000 0.311 348 F C -0.374 175.488 175.800 0.104 0.000 1.128 348 F CA -0.747 57.101 58.000 -0.253 0.000 0.946 348 F CB 1.093 39.747 39.000 -0.576 0.000 1.336 348 F HN 0.995 nan 8.300 nan 0.000 0.457 349 S N 0.985 116.676 115.700 -0.014 0.000 2.656 349 S HA 0.864 5.334 4.470 0.001 0.000 0.273 349 S C -2.106 172.581 174.600 0.144 0.000 1.168 349 S CA -0.687 57.475 58.200 -0.063 0.000 0.817 349 S CB 2.330 65.489 63.200 -0.069 0.000 1.146 349 S HN 1.205 nan 8.310 nan 0.000 0.475 350 F N 0.968 120.725 119.950 -0.322 0.000 2.581 350 F HA 0.571 5.099 4.527 0.001 0.000 0.311 350 F C 0.822 176.155 175.800 -0.779 0.000 1.113 350 F CA -0.741 56.951 58.000 -0.514 0.000 0.935 350 F CB 2.448 41.258 39.000 -0.317 0.000 1.232 350 F HN 0.745 nan 8.300 nan 0.000 0.445 351 Q N 3.289 122.133 119.800 -1.593 0.000 2.119 351 Q HA 0.193 4.533 4.340 0.001 0.000 0.201 351 Q C 1.023 176.414 176.000 -1.015 0.000 0.972 351 Q CA 1.596 56.642 55.803 -1.262 0.000 0.847 351 Q CB -0.407 27.651 28.738 -1.133 0.000 0.903 351 Q HN 0.865 nan 8.270 nan 0.000 0.433 352 G N -1.068 106.954 108.800 -1.296 0.000 2.535 352 G HA2 0.117 4.078 3.960 0.001 0.000 0.282 352 G HA3 0.117 4.078 3.960 0.001 0.000 0.282 352 G C -0.836 173.981 174.900 -0.139 0.000 1.350 352 G CA -0.486 44.312 45.100 -0.503 0.000 1.039 352 G HN 0.408 nan 8.290 nan 0.000 0.509 353 H N 0.757 119.921 119.070 0.157 0.000 2.643 353 H HA 0.197 4.754 4.556 0.001 0.000 0.259 353 H C -1.510 173.916 175.328 0.163 0.000 1.298 353 H CA -1.334 54.800 56.048 0.143 0.000 1.301 353 H CB 1.793 31.617 29.762 0.102 0.000 1.422 353 H HN 0.210 nan 8.280 nan 0.000 0.521 354 P HA -0.192 nan 4.420 nan 0.000 0.219 354 P C 1.459 178.909 177.300 0.250 0.000 1.146 354 P CA 1.082 64.204 63.100 0.038 0.000 0.808 354 P CB 0.374 31.888 31.700 -0.310 0.000 0.779 355 E N -0.132 120.273 120.200 0.342 0.000 2.502 355 E HA 0.041 4.392 4.350 0.001 0.000 0.194 355 E C 1.042 177.758 176.600 0.193 0.000 1.062 355 E CA 0.688 57.287 56.400 0.331 0.000 0.867 355 E CB -0.774 29.119 29.700 0.321 0.000 0.888 355 E HN 0.067 nan 8.360 nan 0.000 0.510 356 A N 1.256 124.207 122.820 0.219 0.000 5.395 356 A HA -0.367 3.953 4.320 0.001 0.000 0.332 356 A C 0.909 178.564 177.584 0.119 0.000 1.754 356 A CA 2.522 54.671 52.037 0.187 0.000 0.716 356 A CB -1.909 17.225 19.000 0.223 0.000 1.411 356 A HN 1.046 nan 8.150 nan 0.000 0.398 357 S N -0.791 114.969 115.700 0.100 0.000 3.681 357 S HA -0.036 4.434 4.470 0.001 0.000 0.473 357 S C -1.776 172.831 174.600 0.012 0.000 0.830 357 S CA 0.901 59.126 58.200 0.042 0.000 1.355 357 S CB -0.921 62.295 63.200 0.028 0.000 0.892 357 S HN 1.165 nan 8.310 nan 0.000 0.649 358 P HA 0.790 nan 4.420 nan 0.000 0.283 358 P C 0.572 177.917 177.300 0.075 0.000 1.278 358 P CA 0.692 63.806 63.100 0.024 0.000 0.834 358 P CB 1.369 33.065 31.700 -0.007 0.000 1.150 359 G N -0.337 108.519 108.800 0.093 0.000 2.354 359 G HA2 0.094 4.055 3.960 0.001 0.000 0.582 359 G HA3 0.094 4.055 3.960 0.001 0.000 0.582 359 G C -3.300 171.693 174.900 0.156 0.000 1.316 359 G CA -0.934 44.235 45.100 0.114 0.000 0.995 359 G HN 0.453 nan 8.290 nan 0.000 0.573 360 P HA 0.302 nan 4.420 nan 0.000 0.271 360 P C 0.267 177.725 177.300 0.264 0.000 1.218 360 P CA -0.013 63.150 63.100 0.104 0.000 0.780 360 P CB 0.132 31.875 31.700 0.071 0.000 0.901 361 H N 0.018 119.132 119.070 0.073 0.000 2.547 361 H HA -0.029 4.528 4.556 0.001 0.000 0.266 361 H C 0.627 175.995 175.328 0.067 0.000 0.988 361 H CA -0.163 55.932 56.048 0.080 0.000 1.147 361 H CB 0.063 29.871 29.762 0.078 0.000 1.365 361 H HN 0.431 nan 8.280 nan 0.000 0.589 362 D N 1.575 122.075 120.400 0.166 0.000 2.158 362 D HA -0.162 4.479 4.640 0.001 0.000 0.197 362 D C 1.966 178.299 176.300 0.055 0.000 0.995 362 D CA 1.232 55.291 54.000 0.099 0.000 0.846 362 D CB -0.065 40.779 40.800 0.074 0.000 0.941 362 D HN 0.452 nan 8.370 nan 0.000 0.456 363 A N -0.039 122.803 122.820 0.037 0.000 2.307 363 A HA 0.466 4.787 4.320 0.001 0.000 0.218 363 A C 2.041 179.564 177.584 -0.101 0.000 1.228 363 A CA 0.717 52.685 52.037 -0.114 0.000 0.857 363 A CB -0.095 18.772 19.000 -0.221 0.000 0.897 363 A HN 0.152 nan 8.150 nan 0.000 0.495 364 A N 1.423 124.277 122.820 0.058 0.000 2.019 364 A HA -0.009 4.312 4.320 0.001 0.000 0.219 364 A C -0.078 177.615 177.584 0.182 0.000 1.164 364 A CA 1.553 53.699 52.037 0.182 0.000 0.644 364 A CB -1.193 17.911 19.000 0.174 0.000 0.805 364 A HN 0.436 nan 8.150 nan 0.000 0.449 365 P HA -0.104 nan 4.420 nan 0.000 0.225 365 P C 1.287 178.612 177.300 0.041 0.000 1.148 365 P CA 0.602 63.741 63.100 0.065 0.000 0.779 365 P CB -0.164 31.554 31.700 0.029 0.000 0.780 366 L N -2.358 118.825 121.223 -0.065 0.000 2.127 366 L HA -0.167 4.174 4.340 0.001 0.000 0.211 366 L C 2.213 179.013 176.870 -0.116 0.000 1.089 366 L CA 1.425 56.190 54.840 -0.124 0.000 0.757 366 L CB -0.808 41.013 42.059 -0.398 0.000 0.899 366 L HN -0.107 nan 8.230 nan 0.000 0.434 367 F N -0.019 119.929 119.950 -0.005 0.000 2.234 367 F HA -0.200 4.328 4.527 0.001 0.000 0.299 367 F C 2.236 178.064 175.800 0.047 0.000 1.087 367 F CA 1.175 59.188 58.000 0.021 0.000 1.340 367 F CB -0.415 38.625 39.000 0.066 0.000 1.031 367 F HN 0.176 nan 8.300 nan 0.000 0.500 368 D N -1.578 118.961 120.400 0.232 0.000 2.178 368 D HA -0.193 4.448 4.640 0.001 0.000 0.202 368 D C 2.020 178.385 176.300 0.108 0.000 0.974 368 D CA 1.205 55.290 54.000 0.141 0.000 0.841 368 D CB -0.584 40.278 40.800 0.103 0.000 0.953 368 D HN 0.294 nan 8.370 nan 0.000 0.478 369 H N 0.222 119.258 119.070 -0.056 0.000 2.389 369 H HA -0.108 4.449 4.556 0.001 0.000 0.299 369 H C 1.741 176.989 175.328 -0.134 0.000 1.081 369 H CA 0.863 56.792 56.048 -0.197 0.000 1.345 369 H CB -0.597 28.885 29.762 -0.467 0.000 1.393 369 H HN 0.041 nan 8.280 nan 0.000 0.520 370 F N 0.882 120.707 119.950 -0.209 0.000 2.134 370 F HA -0.137 4.391 4.527 0.001 0.000 0.299 370 F C 2.079 177.791 175.800 -0.147 0.000 1.097 370 F CA 0.973 58.872 58.000 -0.168 0.000 1.264 370 F CB -0.430 38.429 39.000 -0.234 0.000 1.001 370 F HN 0.141 nan 8.300 nan 0.000 0.479 371 I N 0.194 120.654 120.570 -0.183 0.000 2.394 371 I HA -0.228 3.943 4.170 0.001 0.000 0.251 371 I C 2.316 178.234 176.117 -0.331 0.000 1.136 371 I CA 1.176 62.270 61.300 -0.345 0.000 1.425 371 I CB -1.475 36.450 38.000 -0.124 0.000 1.079 371 I HN 0.265 nan 8.210 nan 0.000 0.425 372 E N 1.322 121.427 120.200 -0.158 0.000 2.023 372 E HA -0.206 4.145 4.350 0.001 0.000 0.196 372 E C 2.446 178.966 176.600 -0.133 0.000 1.003 372 E CA 1.296 57.647 56.400 -0.082 0.000 0.809 372 E CB -0.045 29.693 29.700 0.063 0.000 0.755 372 E HN 0.354 nan 8.360 nan 0.000 0.449 373 L N 0.696 121.807 121.223 -0.186 0.000 2.013 373 L HA -0.267 4.074 4.340 0.001 0.000 0.212 373 L C 2.568 179.334 176.870 -0.173 0.000 1.073 373 L CA 1.236 55.976 54.840 -0.167 0.000 0.753 373 L CB -0.643 41.295 42.059 -0.202 0.000 0.890 373 L HN 0.336 nan 8.230 nan 0.000 0.432 374 I N -0.229 120.124 120.570 -0.362 0.000 2.127 374 I HA -0.304 3.867 4.170 0.001 0.000 0.241 374 I C 2.522 178.476 176.117 -0.271 0.000 1.075 374 I CA 1.552 62.602 61.300 -0.417 0.000 1.334 374 I CB -0.449 37.075 38.000 -0.792 0.000 1.040 374 I HN 0.343 nan 8.210 nan 0.000 0.405 375 E N 0.331 120.328 120.200 -0.339 0.000 2.085 375 E HA -0.309 4.042 4.350 0.001 0.000 0.194 375 E C 2.170 178.746 176.600 -0.041 0.000 0.994 375 E CA 1.373 57.673 56.400 -0.166 0.000 0.801 375 E CB -0.201 29.435 29.700 -0.107 0.000 0.743 375 E HN 0.530 nan 8.360 nan 0.000 0.453 376 Q N 0.217 119.998 119.800 -0.031 0.000 2.123 376 Q HA -0.201 4.140 4.340 0.001 0.000 0.199 376 Q C 2.009 178.039 176.000 0.049 0.000 0.966 376 Q CA 1.081 56.891 55.803 0.011 0.000 0.845 376 Q CB -0.157 28.590 28.738 0.016 0.000 0.907 376 Q HN 0.378 nan 8.270 nan 0.000 0.439 377 Y N 1.032 121.290 120.300 -0.070 0.000 2.293 377 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 377 Y C 1.864 177.746 175.900 -0.029 0.000 1.137 377 Y CA 1.451 59.523 58.100 -0.047 0.000 1.202 377 Y CB 0.098 38.519 38.460 -0.064 0.000 0.990 377 Y HN 0.035 nan 8.280 nan 0.000 0.537 378 R N 0.032 120.500 120.500 -0.055 0.000 2.153 378 R HA -0.042 4.298 4.340 0.001 0.000 0.218 378 R C 2.244 178.483 176.300 -0.101 0.000 1.072 378 R CA 1.016 57.049 56.100 -0.112 0.000 0.990 378 R CB -0.127 30.185 30.300 0.020 0.000 0.889 378 R HN 0.200 nan 8.270 nan 0.000 0.452 379 K N 0.074 120.440 120.400 -0.057 0.000 2.103 379 K HA -0.064 4.256 4.320 0.001 0.000 0.207 379 K C 0.358 176.914 176.600 -0.073 0.000 1.048 379 K CA 1.399 57.661 56.287 -0.041 0.000 0.930 379 K CB 0.113 32.603 32.500 -0.016 0.000 0.716 379 K HN 0.180 nan 8.250 nan 0.000 0.444 380 T N 0.000 114.485 114.554 -0.116 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 380 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658