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 1t3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGSSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.590 174.700 -0.184 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 2 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 3 K N 2.003 122.236 120.400 -0.277 0.000 2.130 3 K HA 0.484 4.806 4.320 0.003 0.000 0.268 3 K C -2.115 174.165 176.600 -0.533 0.000 0.983 3 K CA -2.166 53.746 56.287 -0.624 0.000 0.893 3 K CB 1.483 33.715 32.500 -0.446 0.000 1.066 3 K HN 0.126 nan 8.250 nan 0.000 0.450 4 P HA -0.140 nan 4.420 nan 0.000 0.216 4 P C 0.270 177.411 177.300 -0.264 0.000 1.150 4 P CA 1.247 64.089 63.100 -0.430 0.000 0.837 4 P CB 0.270 31.683 31.700 -0.477 0.000 0.786 5 L N -1.688 119.385 121.223 -0.251 0.000 2.965 5 L HA 0.217 4.559 4.340 0.003 0.000 0.254 5 L C -0.053 176.749 176.870 -0.113 0.000 1.220 5 L CA -0.489 54.264 54.840 -0.144 0.000 1.023 5 L CB -0.272 41.720 42.059 -0.112 0.000 1.355 5 L HN -0.168 nan 8.230 nan 0.000 0.545 6 D N 1.644 121.965 120.400 -0.133 0.000 2.533 6 D HA 0.165 4.807 4.640 0.003 0.000 0.236 6 D C 1.338 177.601 176.300 -0.062 0.000 1.137 6 D CA 1.554 55.500 54.000 -0.090 0.000 0.867 6 D CB 1.068 41.812 40.800 -0.093 0.000 1.170 6 D HN 0.375 nan 8.370 nan 0.000 0.474 7 G N 2.201 110.973 108.800 -0.046 0.000 2.148 7 G HA2 -0.234 3.728 3.960 0.003 0.000 0.254 7 G HA3 -0.234 3.728 3.960 0.003 0.000 0.254 7 G C 0.254 175.135 174.900 -0.031 0.000 0.981 7 G CA -0.338 44.741 45.100 -0.035 0.000 0.670 7 G HN 0.467 nan 8.290 nan 0.000 0.528 8 I N 1.444 121.993 120.570 -0.035 0.000 2.315 8 I HA 0.295 4.467 4.170 0.003 0.000 0.291 8 I C -0.302 175.796 176.117 -0.031 0.000 1.006 8 I CA -0.924 60.358 61.300 -0.029 0.000 1.265 8 I CB 1.001 38.982 38.000 -0.032 0.000 1.387 8 I HN 0.017 nan 8.210 nan 0.000 0.475 9 N N 6.281 124.964 118.700 -0.029 0.000 2.419 9 N HA 0.366 5.108 4.740 0.003 0.000 0.277 9 N C -0.679 174.807 175.510 -0.039 0.000 1.006 9 N CA -0.304 52.724 53.050 -0.037 0.000 0.923 9 N CB 2.789 41.255 38.487 -0.036 0.000 1.140 9 N HN 0.208 nan 8.380 nan 0.000 0.488 10 V N 3.054 122.936 119.914 -0.053 0.000 2.378 10 V HA 0.249 4.371 4.120 0.003 0.000 0.288 10 V C -0.120 175.912 176.094 -0.103 0.000 1.016 10 V CA -0.825 61.439 62.300 -0.060 0.000 0.840 10 V CB 1.730 33.521 31.823 -0.053 0.000 0.994 10 V HN 0.435 nan 8.190 nan 0.000 0.431 11 L N 4.714 125.864 121.223 -0.121 0.000 2.295 11 L HA 0.512 4.853 4.340 0.003 0.000 0.288 11 L C -0.203 176.467 176.870 -0.334 0.000 1.079 11 L CA 0.293 54.980 54.840 -0.256 0.000 0.830 11 L CB 0.745 42.662 42.059 -0.237 0.000 1.200 11 L HN 0.668 nan 8.230 nan 0.000 0.438 12 D N 3.998 124.168 120.400 -0.384 0.000 2.477 12 D HA 0.160 4.802 4.640 0.003 0.000 0.239 12 D C 0.241 176.333 176.300 -0.347 0.000 1.102 12 D CA -0.202 53.642 54.000 -0.260 0.000 0.901 12 D CB 0.200 40.909 40.800 -0.152 0.000 1.026 12 D HN 0.388 nan 8.370 nan 0.000 0.515 13 F N 0.981 120.816 119.950 -0.192 0.000 2.804 13 F HA 0.070 4.599 4.527 0.003 0.000 0.303 13 F C 1.618 177.117 175.800 -0.501 0.000 1.154 13 F CA -0.162 57.651 58.000 -0.313 0.000 1.401 13 F CB -0.271 38.471 39.000 -0.430 0.000 1.106 13 F HN 0.161 nan 8.300 nan 0.000 0.568 14 T N -1.309 113.141 114.554 -0.174 0.000 2.868 14 T HA 0.383 4.735 4.350 0.003 0.000 0.292 14 T C -0.330 174.348 174.700 -0.037 0.000 1.028 14 T CA -0.484 61.510 62.100 -0.177 0.000 1.059 14 T CB 0.898 69.724 68.868 -0.070 0.000 0.991 14 T HN 0.540 nan 8.240 nan 0.000 0.531 15 H N -1.499 117.499 119.070 -0.120 0.000 2.960 15 H HA 0.698 5.256 4.556 0.003 0.000 0.338 15 H C 0.034 175.298 175.328 -0.107 0.000 1.261 15 H CA -1.533 54.466 56.048 -0.081 0.000 1.136 15 H CB 1.098 30.838 29.762 -0.035 0.000 1.875 15 H HN 0.544 nan 8.280 nan 0.000 0.550 16 V N -1.342 118.456 119.914 -0.193 0.000 0.688 16 V HA -0.449 3.673 4.120 0.003 0.000 0.092 16 V C 1.383 177.320 176.094 -0.263 0.000 0.816 16 V CA 1.975 64.108 62.300 -0.279 0.000 3.105 16 V CB -1.848 29.860 31.823 -0.193 0.000 0.212 16 V HN 1.044 nan 8.190 nan 0.000 0.133 17 Q N -1.025 118.676 119.800 -0.166 0.000 2.620 17 Q HA 0.450 4.792 4.340 0.003 0.000 0.232 17 Q C 1.954 177.920 176.000 -0.056 0.000 0.836 17 Q CA 1.006 56.660 55.803 -0.248 0.000 0.938 17 Q CB 0.492 29.108 28.738 -0.203 0.000 1.242 17 Q HN 0.969 nan 8.270 nan 0.000 0.624 18 A N 0.911 123.722 122.820 -0.015 0.000 1.851 18 A HA -0.111 4.211 4.320 0.003 0.000 0.216 18 A C 2.126 179.729 177.584 0.032 0.000 1.195 18 A CA 2.030 54.078 52.037 0.020 0.000 0.622 18 A CB -1.517 17.479 19.000 -0.007 0.000 0.831 18 A HN 0.580 nan 8.150 nan 0.000 0.444 19 G N -0.297 108.511 108.800 0.013 0.000 2.433 19 G HA2 -0.107 3.855 3.960 0.003 0.000 0.216 19 G HA3 -0.107 3.855 3.960 0.003 0.000 0.216 19 G C -0.325 174.587 174.900 0.019 0.000 1.186 19 G CA 1.252 46.355 45.100 0.006 0.000 0.779 19 G HN 0.505 nan 8.290 nan 0.000 0.543 20 P HA 0.008 nan 4.420 nan 0.000 0.220 20 P C 2.045 179.415 177.300 0.116 0.000 1.148 20 P CA 1.673 64.808 63.100 0.058 0.000 0.803 20 P CB -0.049 31.688 31.700 0.063 0.000 0.782 21 A N -1.014 121.927 122.820 0.202 0.000 1.898 21 A HA -0.233 4.088 4.320 0.003 0.000 0.216 21 A C 2.457 180.059 177.584 0.031 0.000 1.181 21 A CA 1.704 53.856 52.037 0.191 0.000 0.620 21 A CB -1.790 17.380 19.000 0.283 0.000 0.819 21 A HN 0.297 nan 8.150 nan 0.000 0.442 22 C N -0.019 119.305 119.300 0.040 0.000 2.436 22 C HA -0.128 4.334 4.460 0.003 0.000 0.277 22 C C 3.217 178.194 174.990 -0.023 0.000 1.241 22 C CA 2.450 61.478 59.018 0.017 0.000 1.721 22 C CB -1.395 26.358 27.740 0.022 0.000 2.043 22 C HN 0.735 nan 8.230 nan 0.000 0.472 23 T N -1.289 113.246 114.554 -0.032 0.000 2.951 23 T HA -0.199 4.153 4.350 0.003 0.000 0.268 23 T C 1.860 176.502 174.700 -0.096 0.000 1.073 23 T CA 1.749 63.818 62.100 -0.051 0.000 1.134 23 T CB -0.657 68.184 68.868 -0.046 0.000 0.884 23 T HN 0.817 nan 8.240 nan 0.000 0.479 24 Q N -0.074 119.633 119.800 -0.154 0.000 2.079 24 Q HA -0.083 4.259 4.340 0.003 0.000 0.200 24 Q C 2.299 177.967 176.000 -0.554 0.000 0.974 24 Q CA 1.387 56.993 55.803 -0.327 0.000 0.840 24 Q CB -0.244 28.255 28.738 -0.397 0.000 0.898 24 Q HN 0.469 nan 8.270 nan 0.000 0.430 25 M N -0.028 119.325 119.600 -0.411 0.000 2.175 25 M HA -0.056 4.426 4.480 0.003 0.000 0.264 25 M C 1.807 178.107 176.300 -0.000 0.000 1.063 25 M CA 1.524 56.661 55.300 -0.272 0.000 1.119 25 M CB -0.075 32.513 32.600 -0.020 0.000 1.377 25 M HN 0.283 nan 8.290 nan 0.000 0.415 26 M N -1.105 118.484 119.600 -0.018 0.000 2.117 26 M HA -0.111 4.371 4.480 0.003 0.000 0.262 26 M C 2.136 178.458 176.300 0.037 0.000 1.065 26 M CA 1.753 57.059 55.300 0.010 0.000 1.114 26 M CB -1.188 31.402 32.600 -0.017 0.000 1.361 26 M HN 0.489 nan 8.290 nan 0.000 0.408 27 G N 0.041 108.857 108.800 0.027 0.000 2.440 27 G HA2 -0.215 3.747 3.960 0.003 0.000 0.218 27 G HA3 -0.215 3.747 3.960 0.003 0.000 0.218 27 G C 1.162 176.230 174.900 0.281 0.000 1.154 27 G CA 0.640 45.802 45.100 0.105 0.000 0.767 27 G HN 0.280 nan 8.290 nan 0.000 0.552 28 F N 0.638 120.632 119.950 0.073 0.000 2.216 28 F HA 0.143 4.672 4.527 0.003 0.000 0.300 28 F C 2.369 178.291 175.800 0.202 0.000 1.085 28 F CA 0.087 58.163 58.000 0.127 0.000 1.326 28 F CB -0.478 38.611 39.000 0.149 0.000 1.027 28 F HN 0.062 nan 8.300 nan 0.000 0.497 29 L N -1.016 120.397 121.223 0.317 0.000 2.627 29 L HA 0.240 4.582 4.340 0.003 0.000 0.232 29 L C 1.558 178.342 176.870 -0.145 0.000 1.150 29 L CA 0.825 55.695 54.840 0.049 0.000 0.917 29 L CB -0.733 41.308 42.059 -0.029 0.000 1.104 29 L HN 0.389 nan 8.230 nan 0.000 0.445 30 G N -0.268 108.524 108.800 -0.012 0.000 2.192 30 G HA2 -0.192 3.770 3.960 0.003 0.000 0.193 30 G HA3 -0.192 3.770 3.960 0.003 0.000 0.193 30 G C 0.426 175.304 174.900 -0.037 0.000 0.999 30 G CA -0.112 44.958 45.100 -0.050 0.000 0.659 30 G HN 0.439 nan 8.290 nan 0.000 0.503 31 A N 0.104 122.911 122.820 -0.022 0.000 2.425 31 A HA 0.556 4.878 4.320 0.003 0.000 0.242 31 A C 0.550 178.121 177.584 -0.021 0.000 1.077 31 A CA 0.524 52.544 52.037 -0.028 0.000 0.781 31 A CB 0.212 19.195 19.000 -0.027 0.000 1.020 31 A HN 0.749 nan 8.150 nan 0.000 0.494 32 N N 1.742 120.422 118.700 -0.033 0.000 2.462 32 N HA 0.367 5.109 4.740 0.003 0.000 0.242 32 N C -1.386 174.093 175.510 -0.052 0.000 1.010 32 N CA -0.345 52.681 53.050 -0.040 0.000 0.939 32 N CB 0.611 39.073 38.487 -0.042 0.000 1.127 32 N HN 0.278 nan 8.380 nan 0.000 0.509 33 V N 5.679 125.559 119.914 -0.056 0.000 2.347 33 V HA 0.401 4.523 4.120 0.003 0.000 0.280 33 V C 0.226 176.267 176.094 -0.088 0.000 1.021 33 V CA -0.610 61.650 62.300 -0.068 0.000 0.847 33 V CB 1.157 32.949 31.823 -0.052 0.000 0.990 33 V HN 0.576 nan 8.190 nan 0.000 0.444 34 I N 5.043 125.549 120.570 -0.107 0.000 2.330 34 I HA 0.395 4.567 4.170 0.003 0.000 0.289 34 I C 0.228 176.262 176.117 -0.140 0.000 1.001 34 I CA -0.358 60.872 61.300 -0.116 0.000 1.193 34 I CB 1.287 39.216 38.000 -0.119 0.000 1.345 34 I HN 0.489 nan 8.210 nan 0.000 0.461 35 K N 7.602 127.948 120.400 -0.089 0.000 2.262 35 K HA 0.480 4.802 4.320 0.003 0.000 0.282 35 K C -0.677 175.875 176.600 -0.080 0.000 1.066 35 K CA -0.512 55.728 56.287 -0.079 0.000 0.901 35 K CB 0.708 33.215 32.500 0.012 0.000 1.089 35 K HN 0.544 nan 8.250 nan 0.000 0.476 36 I N 4.561 125.034 120.570 -0.161 0.000 2.352 36 I HA 0.105 4.277 4.170 0.003 0.000 0.290 36 I C 0.166 176.287 176.117 0.008 0.000 1.036 36 I CA 0.039 61.276 61.300 -0.103 0.000 1.336 36 I CB 0.977 38.847 38.000 -0.216 0.000 1.407 36 I HN 0.558 nan 8.210 nan 0.000 0.497 37 E N 5.854 126.078 120.200 0.040 0.000 2.299 37 E HA 0.501 4.852 4.350 0.003 0.000 0.265 37 E C -0.848 175.790 176.600 0.062 0.000 0.911 37 E CA -1.178 55.259 56.400 0.060 0.000 0.789 37 E CB 1.766 31.487 29.700 0.036 0.000 1.246 37 E HN 0.435 nan 8.360 nan 0.000 0.427 38 R N 1.270 121.805 120.500 0.059 0.000 2.489 38 R HA 0.112 4.453 4.340 0.003 0.000 0.287 38 R C 0.341 176.653 176.300 0.019 0.000 1.053 38 R CA -0.087 56.038 56.100 0.043 0.000 1.036 38 R CB 0.428 30.748 30.300 0.033 0.000 0.966 38 R HN 0.222 nan 8.270 nan 0.000 0.432 39 R N 1.826 122.340 120.500 0.023 0.000 2.404 39 R HA 0.002 4.344 4.340 0.003 0.000 0.315 39 R C 0.728 177.030 176.300 0.003 0.000 1.032 39 R CA 1.363 57.474 56.100 0.018 0.000 0.992 39 R CB 0.146 30.464 30.300 0.029 0.000 0.959 39 R HN 0.964 nan 8.270 nan 0.000 0.428 40 G N 1.819 110.613 108.800 -0.010 0.000 2.604 40 G HA2 -0.345 3.617 3.960 0.003 0.000 0.205 40 G HA3 -0.345 3.617 3.960 0.003 0.000 0.205 40 G C 0.660 175.538 174.900 -0.037 0.000 1.186 40 G CA 0.297 45.385 45.100 -0.020 0.000 0.753 40 G HN 0.638 nan 8.290 nan 0.000 0.526 41 S N 0.310 115.985 115.700 -0.041 0.000 2.545 41 S HA 0.525 4.997 4.470 0.003 0.000 0.232 41 S C 1.956 176.494 174.600 -0.104 0.000 1.070 41 S CA 1.393 59.553 58.200 -0.067 0.000 0.923 41 S CB 0.586 63.756 63.200 -0.051 0.000 0.806 41 S HN 2.605 nan 8.310 nan 0.000 0.506 42 G N 2.174 110.929 108.800 -0.076 0.000 2.698 42 G HA2 -0.194 3.768 3.960 0.003 0.000 0.233 42 G HA3 -0.194 3.768 3.960 0.003 0.000 0.233 42 G C -0.815 174.029 174.900 -0.093 0.000 1.352 42 G CA -0.145 44.904 45.100 -0.085 0.000 0.879 42 G HN 0.500 nan 8.290 nan 0.000 0.567 43 D N 1.445 121.798 120.400 -0.078 0.000 2.520 43 D HA 0.104 4.746 4.640 0.003 0.000 0.243 43 D C 2.232 178.370 176.300 -0.269 0.000 1.160 43 D CA 0.431 54.388 54.000 -0.072 0.000 0.877 43 D CB 0.254 41.092 40.800 0.063 0.000 1.150 43 D HN 0.528 nan 8.370 nan 0.000 0.494 44 M N 2.336 121.678 119.600 -0.430 0.000 2.539 44 M HA -0.129 4.353 4.480 0.003 0.000 0.261 44 M C 1.505 177.093 176.300 -1.187 0.000 1.069 44 M CA 1.174 55.965 55.300 -0.849 0.000 1.081 44 M CB -1.579 30.376 32.600 -1.075 0.000 1.412 44 M HN 0.344 nan 8.290 nan 0.000 0.482 45 T N -1.232 112.847 114.554 -0.792 0.000 2.962 45 T HA -0.058 4.294 4.350 0.003 0.000 0.270 45 T C 1.873 176.483 174.700 -0.151 0.000 1.088 45 T CA 0.968 62.760 62.100 -0.513 0.000 1.127 45 T CB -0.388 68.139 68.868 -0.567 0.000 0.883 45 T HN 0.511 nan 8.240 nan 0.000 0.493 46 R N 1.097 121.464 120.500 -0.222 0.000 2.096 46 R HA -0.020 4.322 4.340 0.003 0.000 0.240 46 R C 2.699 178.937 176.300 -0.104 0.000 1.139 46 R CA 1.599 57.554 56.100 -0.242 0.000 0.952 46 R CB -0.729 29.303 30.300 -0.448 0.000 0.854 46 R HN 0.555 nan 8.270 nan 0.000 0.436 47 G N -1.023 107.695 108.800 -0.137 0.000 3.141 47 G HA2 -0.040 3.921 3.960 0.003 0.000 0.218 47 G HA3 -0.040 3.921 3.960 0.003 0.000 0.218 47 G C -0.592 174.433 174.900 0.208 0.000 1.170 47 G CA -0.478 44.622 45.100 0.000 0.000 0.769 47 G HN 0.091 nan 8.290 nan 0.000 0.546 48 W N 0.434 121.766 121.300 0.053 0.000 2.335 48 W HA 0.606 5.268 4.660 0.004 0.000 0.307 48 W C 0.448 177.059 176.519 0.153 0.000 1.117 48 W CA -1.601 55.804 57.345 0.099 0.000 1.228 48 W CB 0.141 29.675 29.460 0.123 0.000 1.240 48 W HN -0.055 nan 8.180 nan 0.000 0.468 49 L N 2.552 123.956 121.223 0.302 0.000 3.597 49 L HA -0.303 4.039 4.340 0.003 0.000 0.440 49 L C 0.689 177.663 176.870 0.173 0.000 1.277 49 L CA 0.308 55.261 54.840 0.189 0.000 0.852 49 L CB -1.559 40.600 42.059 0.168 0.000 1.708 49 L HN 0.482 nan 8.230 nan 0.000 0.885 50 Q N 1.004 120.897 119.800 0.156 0.000 2.330 50 Q HA 0.008 4.350 4.340 0.003 0.000 0.279 50 Q C 1.344 177.397 176.000 0.090 0.000 1.024 50 Q CA 0.563 56.438 55.803 0.119 0.000 0.900 50 Q CB 0.655 29.450 28.738 0.094 0.000 1.221 50 Q HN 0.405 nan 8.270 nan 0.000 0.396 51 D N 1.701 122.149 120.400 0.080 0.000 2.346 51 D HA -0.018 4.624 4.640 0.003 0.000 0.206 51 D C -0.226 176.105 176.300 0.051 0.000 1.001 51 D CA 0.666 54.704 54.000 0.063 0.000 0.871 51 D CB 0.565 41.403 40.800 0.063 0.000 0.943 51 D HN 0.236 nan 8.370 nan 0.000 0.518 52 K N 1.445 121.875 120.400 0.049 0.000 2.482 52 K HA 0.349 4.671 4.320 0.003 0.000 0.251 52 K C -2.805 173.817 176.600 0.036 0.000 0.936 52 K CA -1.837 54.474 56.287 0.039 0.000 0.791 52 K CB 3.017 35.537 32.500 0.034 0.000 1.213 52 K HN -0.080 nan 8.250 nan 0.000 0.428 53 P HA 0.006 nan 4.420 nan 0.000 0.271 53 P C -0.155 177.156 177.300 0.018 0.000 1.216 53 P CA 0.187 63.303 63.100 0.027 0.000 0.776 53 P CB 0.585 32.299 31.700 0.023 0.000 0.881 54 N N 0.562 119.270 118.700 0.013 0.000 2.753 54 N HA -0.140 4.602 4.740 0.003 0.000 0.251 54 N C -1.069 174.439 175.510 -0.003 0.000 1.097 54 N CA 0.891 53.941 53.050 -0.000 0.000 0.786 54 N CB -1.319 37.167 38.487 -0.002 0.000 1.137 54 N HN 0.177 nan 8.380 nan 0.000 0.566 55 V N 0.673 120.592 119.914 0.008 0.000 2.459 55 V HA 0.300 4.422 4.120 0.003 0.000 0.295 55 V C 0.098 176.201 176.094 0.016 0.000 1.029 55 V CA -1.101 61.205 62.300 0.011 0.000 0.874 55 V CB 1.741 33.578 31.823 0.023 0.000 0.985 55 V HN 0.102 nan 8.190 nan 0.000 0.438 56 D N 3.014 123.416 120.400 0.004 0.000 2.533 56 D HA 0.047 4.689 4.640 0.003 0.000 0.236 56 D C 0.703 177.066 176.300 0.104 0.000 1.137 56 D CA 0.393 54.403 54.000 0.016 0.000 0.867 56 D CB 0.916 41.727 40.800 0.019 0.000 1.170 56 D HN 0.739 nan 8.370 nan 0.000 0.474 57 S N 1.813 117.601 115.700 0.146 0.000 2.584 57 S HA 0.059 4.531 4.470 0.003 0.000 0.270 57 S C 1.649 176.383 174.600 0.225 0.000 1.346 57 S CA -0.709 57.606 58.200 0.192 0.000 1.018 57 S CB 0.789 64.144 63.200 0.258 0.000 0.899 57 S HN 0.446 nan 8.310 nan 0.000 0.542 58 L N 0.818 122.149 121.223 0.180 0.000 2.261 58 L HA -0.111 4.231 4.340 0.003 0.000 0.216 58 L C 2.220 179.279 176.870 0.314 0.000 1.114 58 L CA 1.411 56.352 54.840 0.168 0.000 0.777 58 L CB -0.659 41.483 42.059 0.139 0.000 0.910 58 L HN 0.842 nan 8.230 nan 0.000 0.440 59 Y N -0.407 120.029 120.300 0.227 0.000 2.128 59 Y HA -0.391 4.160 4.550 0.003 0.000 0.284 59 Y C 2.575 178.676 175.900 0.335 0.000 1.154 59 Y CA 1.557 59.833 58.100 0.295 0.000 1.149 59 Y CB -0.082 38.533 38.460 0.258 0.000 0.976 59 Y HN 0.161 nan 8.280 nan 0.000 0.505 60 F N 1.012 121.131 119.950 0.281 0.000 2.113 60 F HA -0.240 4.289 4.527 0.003 0.000 0.297 60 F C 2.672 178.592 175.800 0.200 0.000 1.103 60 F CA 2.169 60.257 58.000 0.146 0.000 1.248 60 F CB -0.681 38.340 39.000 0.035 0.000 0.999 60 F HN 0.066 nan 8.300 nan 0.000 0.475 61 T N -1.499 113.110 114.554 0.092 0.000 2.867 61 T HA -0.187 4.165 4.350 0.003 0.000 0.268 61 T C 1.835 176.574 174.700 0.064 0.000 1.057 61 T CA 1.514 63.580 62.100 -0.058 0.000 1.136 61 T CB -0.582 68.172 68.868 -0.190 0.000 0.874 61 T HN 0.390 nan 8.240 nan 0.000 0.466 62 M N -0.432 119.265 119.600 0.162 0.000 2.562 62 M HA 0.280 4.762 4.480 0.003 0.000 0.257 62 M C 0.676 176.858 176.300 -0.197 0.000 1.099 62 M CA 0.968 56.318 55.300 0.084 0.000 1.099 62 M CB -0.090 32.556 32.600 0.078 0.000 1.427 62 M HN 0.226 nan 8.290 nan 0.000 0.489 63 F N -0.800 119.141 119.950 -0.016 0.000 2.682 63 F HA 0.217 4.746 4.527 0.003 0.000 0.308 63 F C 0.978 176.656 175.800 -0.204 0.000 1.093 63 F CA 0.001 57.957 58.000 -0.074 0.000 1.244 63 F CB 0.439 39.443 39.000 0.007 0.000 1.052 63 F HN 0.093 nan 8.300 nan 0.000 0.573 64 N N -0.835 117.744 118.700 -0.202 0.000 2.387 64 N HA 0.133 4.875 4.740 0.003 0.000 0.259 64 N C -0.624 174.787 175.510 -0.166 0.000 1.369 64 N CA 0.085 52.944 53.050 -0.318 0.000 0.867 64 N CB 0.451 38.415 38.487 -0.871 0.000 1.341 64 N HN 0.008 nan 8.380 nan 0.000 0.495 65 C N 1.276 120.575 119.300 -0.002 0.000 2.700 65 C HA 0.079 4.541 4.460 0.003 0.000 0.397 65 C C 1.304 176.402 174.990 0.181 0.000 1.301 65 C CA 0.196 59.303 59.018 0.150 0.000 2.219 65 C CB -0.586 27.333 27.740 0.299 0.000 2.699 65 C HN 0.578 nan 8.230 nan 0.000 0.669 66 N N 0.543 119.346 118.700 0.173 0.000 2.740 66 N HA -0.171 4.571 4.740 0.003 0.000 0.248 66 N C -1.007 174.536 175.510 0.055 0.000 1.062 66 N CA 1.203 54.338 53.050 0.141 0.000 0.704 66 N CB -0.928 37.725 38.487 0.277 0.000 0.968 66 N HN 0.722 nan 8.380 nan 0.000 0.547 67 K N -0.093 120.318 120.400 0.018 0.000 2.508 67 K HA 0.513 4.834 4.320 0.003 0.000 0.260 67 K C -0.239 176.314 176.600 -0.078 0.000 0.949 67 K CA -0.773 55.497 56.287 -0.028 0.000 0.834 67 K CB 2.518 35.011 32.500 -0.012 0.000 1.365 67 K HN -0.006 nan 8.250 nan 0.000 0.437 68 R N 0.334 120.734 120.500 -0.167 0.000 2.720 68 R HA 0.433 4.775 4.340 0.003 0.000 0.272 68 R C -0.630 175.669 176.300 -0.001 0.000 0.991 68 R CA -0.749 55.156 56.100 -0.324 0.000 1.010 68 R CB 2.016 31.950 30.300 -0.610 0.000 1.141 68 R HN 0.503 nan 8.270 nan 0.000 0.494 69 S N 2.432 118.279 115.700 0.245 0.000 2.502 69 S HA 0.586 5.058 4.470 0.003 0.000 0.304 69 S C -0.511 174.183 174.600 0.157 0.000 1.097 69 S CA -0.856 57.458 58.200 0.191 0.000 1.045 69 S CB 0.633 63.961 63.200 0.213 0.000 1.019 69 S HN 0.548 nan 8.310 nan 0.000 0.481 70 I N 1.153 121.768 120.570 0.075 0.000 2.498 70 I HA 0.636 4.808 4.170 0.003 0.000 0.290 70 I C -0.551 175.589 176.117 0.038 0.000 1.032 70 I CA -0.797 60.536 61.300 0.055 0.000 1.073 70 I CB 1.903 39.920 38.000 0.028 0.000 1.251 70 I HN 0.487 nan 8.210 nan 0.000 0.426 71 E N 5.085 125.312 120.200 0.045 0.000 2.316 71 E HA 0.478 4.830 4.350 0.003 0.000 0.275 71 E C -1.197 175.429 176.600 0.042 0.000 1.029 71 E CA -0.452 55.972 56.400 0.040 0.000 0.871 71 E CB 1.769 31.494 29.700 0.042 0.000 1.022 71 E HN 0.458 nan 8.360 nan 0.000 0.418 72 L N 3.738 124.988 121.223 0.044 0.000 2.516 72 L HA 0.231 4.573 4.340 0.003 0.000 0.267 72 L C -1.492 175.414 176.870 0.060 0.000 0.957 72 L CA -0.562 54.307 54.840 0.048 0.000 0.860 72 L CB 1.905 43.990 42.059 0.043 0.000 1.265 72 L HN 0.370 nan 8.230 nan 0.000 0.403 73 D N 4.804 125.236 120.400 0.053 0.000 2.352 73 D HA 0.158 4.800 4.640 0.003 0.000 0.245 73 D C 0.711 177.049 176.300 0.064 0.000 1.224 73 D CA -0.028 54.002 54.000 0.050 0.000 0.879 73 D CB 1.137 41.960 40.800 0.039 0.000 1.057 73 D HN 0.689 nan 8.370 nan 0.000 0.491 74 M N 2.698 122.342 119.600 0.074 0.000 2.558 74 M HA 0.042 4.524 4.480 0.003 0.000 0.255 74 M C 1.685 178.038 176.300 0.088 0.000 1.113 74 M CA 0.572 55.933 55.300 0.102 0.000 1.097 74 M CB 0.372 33.045 32.600 0.123 0.000 1.426 74 M HN 0.165 nan 8.290 nan 0.000 0.488 75 K N -0.126 120.303 120.400 0.049 0.000 2.486 75 K HA 0.005 4.326 4.320 0.003 0.000 0.194 75 K C 0.617 177.241 176.600 0.040 0.000 1.033 75 K CA 0.649 56.957 56.287 0.034 0.000 1.004 75 K CB -0.233 32.273 32.500 0.010 0.000 0.798 75 K HN 0.381 nan 8.250 nan 0.000 0.495 76 T N -1.806 112.777 114.554 0.049 0.000 2.922 76 T HA 0.210 4.562 4.350 0.003 0.000 0.285 76 T C -2.175 172.561 174.700 0.060 0.000 1.005 76 T CA -2.086 60.041 62.100 0.045 0.000 1.061 76 T CB 1.580 70.472 68.868 0.040 0.000 1.007 76 T HN -0.248 nan 8.240 nan 0.000 0.502 77 P HA 0.031 nan 4.420 nan 0.000 0.219 77 P C 1.012 178.352 177.300 0.067 0.000 1.150 77 P CA 0.780 63.912 63.100 0.054 0.000 0.814 77 P CB 0.088 31.807 31.700 0.032 0.000 0.787 78 E N -0.649 119.584 120.200 0.054 0.000 2.274 78 E HA -0.015 4.337 4.350 0.003 0.000 0.194 78 E C 2.224 178.863 176.600 0.065 0.000 0.996 78 E CA 1.080 57.511 56.400 0.052 0.000 0.840 78 E CB -1.017 28.702 29.700 0.032 0.000 0.772 78 E HN 0.221 nan 8.360 nan 0.000 0.491 79 G N 1.225 110.071 108.800 0.076 0.000 2.422 79 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 79 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 79 G C 1.379 176.364 174.900 0.141 0.000 1.140 79 G CA 0.461 45.615 45.100 0.091 0.000 0.775 79 G HN 0.124 nan 8.290 nan 0.000 0.545 80 K N 0.056 120.571 120.400 0.191 0.000 2.103 80 K HA 0.026 4.348 4.320 0.003 0.000 0.204 80 K C 2.276 179.070 176.600 0.322 0.000 1.052 80 K CA 0.899 57.392 56.287 0.343 0.000 0.945 80 K CB -0.047 32.642 32.500 0.316 0.000 0.722 80 K HN 0.298 nan 8.250 nan 0.000 0.443 81 E N 0.469 120.784 120.200 0.191 0.000 2.208 81 E HA -0.132 4.220 4.350 0.003 0.000 0.193 81 E C 1.729 178.399 176.600 0.116 0.000 0.988 81 E CA 0.368 56.859 56.400 0.152 0.000 0.828 81 E CB 0.213 29.971 29.700 0.097 0.000 0.763 81 E HN 0.041 nan 8.360 nan 0.000 0.478 82 L N 0.756 122.034 121.223 0.092 0.000 2.109 82 L HA -0.111 4.230 4.340 0.003 0.000 0.207 82 L C 2.032 178.927 176.870 0.042 0.000 1.086 82 L CA 1.300 56.170 54.840 0.051 0.000 0.760 82 L CB -0.573 41.506 42.059 0.033 0.000 0.910 82 L HN 0.230 nan 8.230 nan 0.000 0.437 83 L N -0.909 120.349 121.223 0.059 0.000 2.046 83 L HA -0.253 4.089 4.340 0.003 0.000 0.208 83 L C 2.439 179.308 176.870 -0.002 0.000 1.077 83 L CA 1.360 56.191 54.840 -0.016 0.000 0.747 83 L CB -0.217 41.751 42.059 -0.152 0.000 0.896 83 L HN 0.378 nan 8.230 nan 0.000 0.432 84 E N -0.584 119.690 120.200 0.124 0.000 2.077 84 E HA -0.283 4.069 4.350 0.003 0.000 0.193 84 E C 2.164 178.791 176.600 0.046 0.000 0.989 84 E CA 1.189 57.666 56.400 0.128 0.000 0.800 84 E CB -0.057 29.755 29.700 0.186 0.000 0.746 84 E HN 0.555 nan 8.360 nan 0.000 0.452 85 Q N -0.013 119.811 119.800 0.041 0.000 2.084 85 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 85 Q C 2.153 178.150 176.000 -0.005 0.000 0.978 85 Q CA 1.393 57.205 55.803 0.015 0.000 0.844 85 Q CB -0.064 28.683 28.738 0.015 0.000 0.898 85 Q HN 0.347 nan 8.270 nan 0.000 0.426 86 M N -0.325 119.266 119.600 -0.015 0.000 2.254 86 M HA -0.106 4.376 4.480 0.003 0.000 0.265 86 M C 1.959 178.236 176.300 -0.038 0.000 1.066 86 M CA 1.140 56.416 55.300 -0.040 0.000 1.123 86 M CB -0.066 32.492 32.600 -0.069 0.000 1.388 86 M HN 0.199 nan 8.290 nan 0.000 0.425 87 I N 0.127 120.682 120.570 -0.026 0.000 2.394 87 I HA -0.252 3.920 4.170 0.003 0.000 0.251 87 I C 2.179 178.288 176.117 -0.014 0.000 1.136 87 I CA 1.244 62.536 61.300 -0.014 0.000 1.425 87 I CB -0.260 37.733 38.000 -0.012 0.000 1.079 87 I HN 0.226 nan 8.210 nan 0.000 0.425 88 K N 0.726 121.115 120.400 -0.018 0.000 2.288 88 K HA -0.076 4.245 4.320 0.003 0.000 0.201 88 K C 1.495 178.085 176.600 -0.017 0.000 1.048 88 K CA 0.806 57.082 56.287 -0.020 0.000 0.956 88 K CB 0.113 32.603 32.500 -0.017 0.000 0.746 88 K HN 0.314 nan 8.250 nan 0.000 0.461 89 K N -0.236 120.153 120.400 -0.019 0.000 2.358 89 K HA 0.183 4.505 4.320 0.003 0.000 0.197 89 K C 0.292 176.879 176.600 -0.022 0.000 1.025 89 K CA -0.071 56.203 56.287 -0.021 0.000 1.104 89 K CB 1.115 33.602 32.500 -0.023 0.000 0.855 89 K HN -0.038 nan 8.250 nan 0.000 0.531 90 A N 1.439 124.248 122.820 -0.019 0.000 2.304 90 A HA 0.253 4.575 4.320 0.003 0.000 0.301 90 A C -0.297 177.287 177.584 0.000 0.000 1.132 90 A CA -0.475 51.552 52.037 -0.017 0.000 0.819 90 A CB 0.620 19.608 19.000 -0.019 0.000 1.094 90 A HN 0.032 nan 8.150 nan 0.000 0.492 91 D N -0.475 119.925 120.400 0.000 0.000 2.277 91 D HA 0.214 4.856 4.640 0.003 0.000 0.209 91 D C 0.264 176.583 176.300 0.031 0.000 0.970 91 D CA 1.368 55.376 54.000 0.014 0.000 0.874 91 D CB 0.600 41.403 40.800 0.005 0.000 0.982 91 D HN 0.420 nan 8.370 nan 0.000 0.504 92 V N 0.058 119.986 119.914 0.024 0.000 2.851 92 V HA 0.472 4.594 4.120 0.003 0.000 0.307 92 V C -1.938 174.179 176.094 0.039 0.000 1.129 92 V CA -0.865 61.458 62.300 0.038 0.000 0.932 92 V CB 1.797 33.633 31.823 0.021 0.000 1.024 92 V HN -0.085 nan 8.190 nan 0.000 0.426 93 M N 6.032 125.682 119.600 0.083 0.000 2.268 93 M HA 0.733 5.215 4.480 0.003 0.000 0.344 93 M C -1.038 175.333 176.300 0.117 0.000 1.106 93 M CA -0.844 54.538 55.300 0.136 0.000 1.010 93 M CB 1.942 34.699 32.600 0.260 0.000 1.649 93 M HN 0.471 nan 8.290 nan 0.000 0.443 94 V N 2.244 122.227 119.914 0.115 0.000 2.540 94 V HA 0.635 4.757 4.120 0.003 0.000 0.302 94 V C -0.750 175.395 176.094 0.085 0.000 1.035 94 V CA -0.598 61.737 62.300 0.058 0.000 0.873 94 V CB 1.741 33.566 31.823 0.003 0.000 0.992 94 V HN 0.931 nan 8.190 nan 0.000 0.428 95 E N 2.841 123.027 120.200 -0.024 0.000 2.308 95 E HA 0.512 4.864 4.350 0.003 0.000 0.275 95 E C -0.824 175.663 176.600 -0.188 0.000 0.890 95 E CA -0.833 55.455 56.400 -0.186 0.000 0.754 95 E CB 1.654 31.194 29.700 -0.266 0.000 1.207 95 E HN 0.552 nan 8.360 nan 0.000 0.426 96 N N 3.818 122.353 118.700 -0.274 0.000 2.642 96 N HA 0.198 4.940 4.740 0.003 0.000 0.308 96 N C -1.305 174.179 175.510 -0.044 0.000 1.914 96 N CA -0.492 52.494 53.050 -0.107 0.000 0.893 96 N CB -0.320 38.152 38.487 -0.025 0.000 1.322 96 N HN 0.399 nan 8.380 nan 0.000 0.490 97 F N 0.349 120.272 119.950 -0.045 0.000 2.368 97 F HA 0.525 5.054 4.527 0.003 0.000 0.308 97 F C 1.930 177.734 175.800 0.006 0.000 1.198 97 F CA -0.888 57.080 58.000 -0.053 0.000 1.130 97 F CB 0.637 39.568 39.000 -0.115 0.000 1.300 97 F HN 0.106 nan 8.300 nan 0.000 0.537 98 G N 1.017 109.969 108.800 0.255 0.000 2.647 98 G HA2 0.081 4.043 3.960 0.003 0.000 0.234 98 G HA3 0.081 4.043 3.960 0.003 0.000 0.234 98 G C -1.940 173.026 174.900 0.110 0.000 1.252 98 G CA -0.833 44.350 45.100 0.138 0.000 0.846 98 G HN 0.391 nan 8.290 nan 0.000 0.589 99 P HA -0.187 nan 4.420 nan 0.000 0.226 99 P C 1.411 178.743 177.300 0.053 0.000 1.154 99 P CA 2.363 65.496 63.100 0.054 0.000 0.918 99 P CB 0.168 31.898 31.700 0.050 0.000 0.790 100 G N -3.076 105.767 108.800 0.071 0.000 4.100 100 G HA2 0.379 4.341 3.960 0.003 0.000 0.294 100 G HA3 0.379 4.341 3.960 0.003 0.000 0.294 100 G C 1.055 175.987 174.900 0.053 0.000 1.040 100 G CA 0.528 45.667 45.100 0.065 0.000 0.829 100 G HN 0.313 nan 8.290 nan 0.000 0.505 101 A N 0.410 123.260 122.820 0.050 0.000 1.872 101 A HA 0.144 4.466 4.320 0.003 0.000 0.214 101 A C 2.156 179.738 177.584 -0.003 0.000 1.187 101 A CA 0.753 52.782 52.037 -0.013 0.000 0.614 101 A CB -0.413 18.534 19.000 -0.088 0.000 0.826 101 A HN 0.363 nan 8.150 nan 0.000 0.442 102 L N -0.264 121.001 121.223 0.069 0.000 2.079 102 L HA -0.241 4.101 4.340 0.003 0.000 0.210 102 L C 1.946 178.883 176.870 0.111 0.000 1.081 102 L CA 2.155 57.036 54.840 0.068 0.000 0.752 102 L CB -0.654 41.422 42.059 0.028 0.000 0.896 102 L HN 0.395 nan 8.230 nan 0.000 0.433 103 D N -0.427 120.029 120.400 0.093 0.000 2.097 103 D HA -0.178 4.464 4.640 0.003 0.000 0.195 103 D C 2.222 178.558 176.300 0.059 0.000 0.989 103 D CA 1.051 55.106 54.000 0.091 0.000 0.827 103 D CB -0.179 40.668 40.800 0.077 0.000 0.966 103 D HN 0.193 nan 8.370 nan 0.000 0.456 104 R N -0.280 120.244 120.500 0.039 0.000 2.139 104 R HA -0.044 4.298 4.340 0.003 0.000 0.243 104 R C 2.050 178.360 176.300 0.017 0.000 1.145 104 R CA 0.844 56.953 56.100 0.015 0.000 0.976 104 R CB -0.227 30.073 30.300 0.000 0.000 0.866 104 R HN 0.233 nan 8.270 nan 0.000 0.449 105 M N -1.005 118.628 119.600 0.055 0.000 2.659 105 M HA 0.038 4.520 4.480 0.003 0.000 0.243 105 M C 0.874 177.237 176.300 0.105 0.000 1.111 105 M CA 0.840 56.207 55.300 0.112 0.000 1.070 105 M CB 0.839 33.550 32.600 0.186 0.000 1.525 105 M HN 0.485 nan 8.290 nan 0.000 0.517 106 G N -0.122 108.671 108.800 -0.011 0.000 2.194 106 G HA2 -0.250 3.712 3.960 0.003 0.000 0.236 106 G HA3 -0.250 3.712 3.960 0.003 0.000 0.236 106 G C -0.045 174.673 174.900 -0.303 0.000 0.987 106 G CA -0.554 44.408 45.100 -0.230 0.000 0.635 106 G HN 0.406 nan 8.290 nan 0.000 0.520 107 F N 3.239 123.269 119.950 0.133 0.000 2.334 107 F HA 0.468 4.997 4.527 0.003 0.000 0.343 107 F C 1.276 177.156 175.800 0.134 0.000 1.136 107 F CA -0.023 58.079 58.000 0.170 0.000 1.237 107 F CB 0.571 39.620 39.000 0.082 0.000 1.525 107 F HN 0.193 nan 8.300 nan 0.000 0.528 108 T N -2.790 111.910 114.554 0.244 0.000 2.788 108 T HA -0.070 4.282 4.350 0.003 0.000 0.287 108 T C 1.251 176.127 174.700 0.294 0.000 1.007 108 T CA -0.683 61.552 62.100 0.225 0.000 1.005 108 T CB 0.983 69.943 68.868 0.153 0.000 1.012 108 T HN 0.691 nan 8.240 nan 0.000 0.530 109 W N 1.195 122.547 121.300 0.086 0.000 2.342 109 W HA -0.216 4.446 4.660 0.004 0.000 0.297 109 W C 1.517 178.083 176.519 0.079 0.000 1.213 109 W CA 1.603 58.991 57.345 0.071 0.000 1.251 109 W CB -0.089 29.400 29.460 0.048 0.000 1.136 109 W HN 0.867 nan 8.180 nan 0.000 0.526 110 E N -0.300 119.897 120.200 -0.005 0.000 2.058 110 E HA -0.295 4.057 4.350 0.003 0.000 0.194 110 E C 1.864 178.421 176.600 -0.072 0.000 0.997 110 E CA 2.036 58.362 56.400 -0.124 0.000 0.801 110 E CB -1.052 28.647 29.700 -0.002 0.000 0.746 110 E HN 0.293 nan 8.360 nan 0.000 0.450 111 Y N 0.609 120.849 120.300 -0.101 0.000 2.314 111 Y HA -0.048 4.504 4.550 0.003 0.000 0.293 111 Y C 1.752 177.621 175.900 -0.051 0.000 1.129 111 Y CA 0.801 58.852 58.100 -0.082 0.000 1.201 111 Y CB -0.174 38.230 38.460 -0.092 0.000 0.999 111 Y HN -0.007 nan 8.280 nan 0.000 0.541 112 I N -0.038 120.472 120.570 -0.100 0.000 2.226 112 I HA -0.354 3.818 4.170 0.003 0.000 0.245 112 I C 2.402 178.345 176.117 -0.289 0.000 1.100 112 I CA 1.487 62.699 61.300 -0.146 0.000 1.374 112 I CB -0.422 37.625 38.000 0.078 0.000 1.057 112 I HN 0.238 nan 8.210 nan 0.000 0.413 113 Q N 0.409 119.910 119.800 -0.498 0.000 2.124 113 Q HA -0.247 4.095 4.340 0.003 0.000 0.202 113 Q C 2.082 177.920 176.000 -0.270 0.000 0.977 113 Q CA 1.543 57.035 55.803 -0.519 0.000 0.850 113 Q CB -0.126 28.186 28.738 -0.711 0.000 0.901 113 Q HN 0.581 nan 8.270 nan 0.000 0.429 114 E N 0.412 120.491 120.200 -0.201 0.000 2.106 114 E HA -0.155 4.197 4.350 0.003 0.000 0.192 114 E C 2.028 178.552 176.600 -0.126 0.000 0.984 114 E CA 0.782 57.117 56.400 -0.107 0.000 0.806 114 E CB -0.012 29.697 29.700 0.015 0.000 0.750 114 E HN 0.301 nan 8.360 nan 0.000 0.458 115 L N 0.292 121.385 121.223 -0.217 0.000 2.072 115 L HA -0.054 4.288 4.340 0.003 0.000 0.205 115 L C 1.095 177.899 176.870 -0.109 0.000 1.079 115 L CA 0.592 55.320 54.840 -0.187 0.000 0.752 115 L CB 0.052 41.949 42.059 -0.269 0.000 0.906 115 L HN 0.054 nan 8.230 nan 0.000 0.436 116 N N -0.947 117.686 118.700 -0.112 0.000 2.621 116 N HA 0.159 4.901 4.740 0.003 0.000 0.271 116 N C -2.254 173.208 175.510 -0.079 0.000 1.181 116 N CA -1.476 51.532 53.050 -0.069 0.000 0.805 116 N CB 1.485 39.950 38.487 -0.037 0.000 1.351 116 N HN -0.217 nan 8.380 nan 0.000 0.539 117 P HA 0.006 nan 4.420 nan 0.000 0.234 117 P C 0.661 177.949 177.300 -0.020 0.000 1.167 117 P CA 0.680 63.736 63.100 -0.073 0.000 0.763 117 P CB 0.528 32.193 31.700 -0.059 0.000 0.835 118 R N -0.848 119.650 120.500 -0.003 0.000 2.254 118 R HA 0.155 4.497 4.340 0.003 0.000 0.195 118 R C 0.814 177.152 176.300 0.063 0.000 0.957 118 R CA -0.111 56.003 56.100 0.024 0.000 1.024 118 R CB -0.034 30.268 30.300 0.004 0.000 0.952 118 R HN 0.080 nan 8.270 nan 0.000 0.484 119 V N 1.913 121.871 119.914 0.073 0.000 2.811 119 V HA 0.150 4.272 4.120 0.003 0.000 0.302 119 V C 0.004 176.231 176.094 0.222 0.000 1.063 119 V CA -0.053 62.316 62.300 0.115 0.000 1.088 119 V CB 0.857 32.740 31.823 0.099 0.000 0.982 119 V HN 0.042 nan 8.190 nan 0.000 0.485 120 I N 6.449 127.121 120.570 0.169 0.000 2.336 120 I HA 0.337 4.509 4.170 0.003 0.000 0.292 120 I C -0.527 175.664 176.117 0.123 0.000 0.991 120 I CA -0.491 60.895 61.300 0.144 0.000 1.227 120 I CB 1.615 39.652 38.000 0.061 0.000 1.366 120 I HN 0.455 nan 8.210 nan 0.000 0.466 121 L N 7.527 128.782 121.223 0.053 0.000 2.272 121 L HA 0.777 5.119 4.340 0.003 0.000 0.289 121 L C -0.334 176.469 176.870 -0.112 0.000 1.032 121 L CA -0.042 54.802 54.840 0.005 0.000 0.810 121 L CB 1.076 43.154 42.059 0.031 0.000 1.205 121 L HN 0.662 nan 8.230 nan 0.000 0.422 122 A N 3.725 126.516 122.820 -0.048 0.000 2.330 122 A HA 0.872 5.194 4.320 0.003 0.000 0.313 122 A C -0.807 176.748 177.584 -0.048 0.000 1.124 122 A CA -0.314 51.687 52.037 -0.059 0.000 0.774 122 A CB 1.111 20.092 19.000 -0.031 0.000 1.198 122 A HN 0.781 nan 8.150 nan 0.000 0.465 123 S N 0.590 116.254 115.700 -0.059 0.000 2.569 123 S HA 0.739 5.211 4.470 0.003 0.000 0.280 123 S C -0.717 173.860 174.600 -0.038 0.000 1.111 123 S CA -0.759 57.412 58.200 -0.049 0.000 0.887 123 S CB 1.544 64.714 63.200 -0.050 0.000 1.095 123 S HN 0.720 nan 8.310 nan 0.000 0.476 124 V N 2.410 122.304 119.914 -0.034 0.000 2.472 124 V HA 0.621 4.743 4.120 0.003 0.000 0.290 124 V C -0.214 175.864 176.094 -0.028 0.000 1.037 124 V CA -0.525 61.757 62.300 -0.029 0.000 0.908 124 V CB 1.268 33.074 31.823 -0.028 0.000 0.985 124 V HN 0.781 nan 8.190 nan 0.000 0.454 125 K N 2.237 122.618 120.400 -0.032 0.000 2.433 125 K HA 0.524 4.846 4.320 0.003 0.000 0.252 125 K C 1.107 177.670 176.600 -0.062 0.000 1.015 125 K CA -0.211 56.061 56.287 -0.025 0.000 0.860 125 K CB 1.995 34.491 32.500 -0.006 0.000 1.359 125 K HN 0.617 nan 8.250 nan 0.000 0.452 126 G N 0.087 108.852 108.800 -0.058 0.000 2.421 126 G HA2 -0.131 3.831 3.960 0.003 0.000 0.216 126 G HA3 -0.131 3.831 3.960 0.003 0.000 0.216 126 G C -0.128 174.548 174.900 -0.372 0.000 1.171 126 G CA 1.333 46.329 45.100 -0.174 0.000 0.775 126 G HN 0.410 nan 8.290 nan 0.000 0.543 127 Y N -0.855 119.384 120.300 -0.100 0.000 2.545 127 Y HA 0.637 5.189 4.550 0.003 0.000 0.348 127 Y C 0.432 176.306 175.900 -0.044 0.000 1.002 127 Y CA -1.113 56.905 58.100 -0.137 0.000 1.039 127 Y CB 1.776 40.029 38.460 -0.346 0.000 1.271 127 Y HN 0.240 nan 8.280 nan 0.000 0.467 128 A N 1.268 124.209 122.820 0.202 0.000 2.483 128 A HA 0.131 4.453 4.320 0.003 0.000 0.238 128 A C 0.158 177.814 177.584 0.120 0.000 1.070 128 A CA -0.414 51.706 52.037 0.138 0.000 0.770 128 A CB 0.009 19.096 19.000 0.145 0.000 1.008 128 A HN 0.801 nan 8.150 nan 0.000 0.497 129 E N 0.603 120.832 120.200 0.049 0.000 2.480 129 E HA 0.320 4.672 4.350 0.003 0.000 0.258 129 E C 1.186 177.808 176.600 0.036 0.000 0.984 129 E CA 0.971 57.380 56.400 0.016 0.000 0.930 129 E CB -0.064 29.631 29.700 -0.008 0.000 0.936 129 E HN 1.396 nan 8.360 nan 0.000 0.466 130 G N 3.880 112.698 108.800 0.029 0.000 2.259 130 G HA2 -0.254 3.708 3.960 0.003 0.000 0.217 130 G HA3 -0.254 3.708 3.960 0.003 0.000 0.217 130 G C 0.161 175.094 174.900 0.055 0.000 1.001 130 G CA 0.128 45.247 45.100 0.032 0.000 0.627 130 G HN 0.754 nan 8.290 nan 0.000 0.501 131 H N 1.472 120.541 119.070 -0.003 0.000 2.790 131 H HA 0.527 5.084 4.556 0.003 0.000 0.358 131 H C 1.840 177.143 175.328 -0.043 0.000 1.103 131 H CA 0.856 56.902 56.048 -0.003 0.000 1.426 131 H CB 1.304 31.092 29.762 0.044 0.000 1.424 131 H HN 0.376 nan 8.280 nan 0.000 0.599 132 A N 4.516 127.478 122.820 0.236 0.000 1.948 132 A HA -0.233 4.089 4.320 0.003 0.000 0.220 132 A C 1.628 179.252 177.584 0.068 0.000 1.177 132 A CA 1.707 53.828 52.037 0.140 0.000 0.636 132 A CB -0.099 18.953 19.000 0.086 0.000 0.815 132 A HN 0.745 nan 8.150 nan 0.000 0.449 133 N N -0.497 118.153 118.700 -0.084 0.000 2.276 133 N HA 0.069 4.811 4.740 0.003 0.000 0.212 133 N C 1.013 176.287 175.510 -0.393 0.000 1.127 133 N CA 0.352 53.096 53.050 -0.510 0.000 0.834 133 N CB 0.043 37.699 38.487 -1.385 0.000 1.014 133 N HN 0.667 nan 8.380 nan 0.000 0.491 134 E N 0.443 120.557 120.200 -0.144 0.000 2.172 134 E HA -0.256 4.096 4.350 0.003 0.000 0.213 134 E C 0.526 177.040 176.600 -0.143 0.000 1.051 134 E CA 1.463 57.788 56.400 -0.126 0.000 0.860 134 E CB 0.004 29.540 29.700 -0.274 0.000 0.755 134 E HN 0.569 nan 8.360 nan 0.000 0.462 135 H N -0.988 118.081 119.070 -0.003 0.000 2.539 135 H HA 0.130 4.688 4.556 0.003 0.000 0.267 135 H C 0.187 175.534 175.328 0.032 0.000 0.982 135 H CA 0.085 56.144 56.048 0.019 0.000 1.146 135 H CB 0.106 29.873 29.762 0.008 0.000 1.382 135 H HN 0.130 nan 8.280 nan 0.000 0.577 136 L N 1.949 123.251 121.223 0.133 0.000 2.305 136 L HA 0.173 4.515 4.340 0.003 0.000 0.281 136 L C 0.491 177.448 176.870 0.144 0.000 1.085 136 L CA -0.344 54.578 54.840 0.135 0.000 0.813 136 L CB 1.206 43.344 42.059 0.131 0.000 1.157 136 L HN -0.092 nan 8.230 nan 0.000 0.436 137 K N 2.904 123.371 120.400 0.112 0.000 2.368 137 K HA 0.381 4.703 4.320 0.003 0.000 0.282 137 K C -0.490 176.155 176.600 0.075 0.000 1.035 137 K CA -0.189 56.141 56.287 0.072 0.000 0.973 137 K CB 1.542 34.090 32.500 0.080 0.000 0.957 137 K HN 0.416 nan 8.250 nan 0.000 0.474 138 V N 2.620 122.527 119.914 -0.011 0.000 2.925 138 V HA 0.508 4.630 4.120 0.003 0.000 0.311 138 V C -1.733 174.292 176.094 -0.114 0.000 1.104 138 V CA -0.697 61.609 62.300 0.010 0.000 0.954 138 V CB 1.231 33.045 31.823 -0.016 0.000 1.022 138 V HN 0.690 nan 8.190 nan 0.000 0.427 139 Y N 1.718 122.023 120.300 0.007 0.000 2.631 139 Y HA 0.560 5.111 4.550 0.003 0.000 0.328 139 Y C 1.470 177.359 175.900 -0.019 0.000 1.118 139 Y CA 0.365 58.466 58.100 0.001 0.000 1.206 139 Y CB 1.428 39.892 38.460 0.006 0.000 1.337 139 Y HN 0.907 nan 8.280 nan 0.000 0.515 140 E N 1.013 121.319 120.200 0.177 0.000 2.239 140 E HA -0.364 3.988 4.350 0.003 0.000 0.240 140 E C 1.259 177.882 176.600 0.038 0.000 1.079 140 E CA 2.761 59.207 56.400 0.076 0.000 0.991 140 E CB -0.350 29.395 29.700 0.076 0.000 0.863 140 E HN 0.720 nan 8.360 nan 0.000 0.491 141 N N -0.776 117.948 118.700 0.042 0.000 2.270 141 N HA -0.068 4.674 4.740 0.003 0.000 0.181 141 N C 1.852 177.373 175.510 0.018 0.000 1.016 141 N CA 1.195 54.255 53.050 0.016 0.000 0.870 141 N CB -0.275 38.213 38.487 0.002 0.000 0.979 141 N HN 0.121 nan 8.380 nan 0.000 0.431 142 V N 1.384 121.322 119.914 0.040 0.000 2.343 142 V HA -0.193 3.929 4.120 0.003 0.000 0.247 142 V C 2.361 178.452 176.094 -0.004 0.000 1.051 142 V CA 1.782 64.105 62.300 0.039 0.000 1.036 142 V CB -0.947 30.922 31.823 0.077 0.000 0.654 142 V HN 0.286 nan 8.190 nan 0.000 0.451 143 A N -0.804 121.994 122.820 -0.037 0.000 1.902 143 A HA -0.280 4.042 4.320 0.003 0.000 0.217 143 A C 2.179 179.720 177.584 -0.071 0.000 1.181 143 A CA 1.853 53.828 52.037 -0.103 0.000 0.623 143 A CB -0.483 18.450 19.000 -0.112 0.000 0.818 143 A HN 0.620 nan 8.150 nan 0.000 0.443 144 Q N -0.952 118.826 119.800 -0.037 0.000 2.135 144 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 144 Q C 2.333 178.327 176.000 -0.010 0.000 0.981 144 Q CA 1.688 57.475 55.803 -0.025 0.000 0.856 144 Q CB -0.471 28.258 28.738 -0.016 0.000 0.902 144 Q HN 0.784 nan 8.270 nan 0.000 0.425 145 C N 0.293 119.593 119.300 0.001 0.000 2.466 145 C HA -0.087 4.375 4.460 0.003 0.000 0.278 145 C C 3.175 178.182 174.990 0.029 0.000 1.288 145 C CA 1.039 60.069 59.018 0.020 0.000 1.722 145 C CB -0.997 26.761 27.740 0.030 0.000 2.017 145 C HN 0.656 nan 8.230 nan 0.000 0.488 146 S N 0.984 116.693 115.700 0.015 0.000 2.402 146 S HA -0.030 4.442 4.470 0.003 0.000 0.229 146 S C 1.721 176.337 174.600 0.028 0.000 1.021 146 S CA 1.695 59.915 58.200 0.034 0.000 0.974 146 S CB -0.584 62.579 63.200 -0.063 0.000 0.800 146 S HN 0.619 nan 8.310 nan 0.000 0.484 147 G N -0.668 108.127 108.800 -0.008 0.000 3.126 147 G HA2 0.484 4.446 3.960 0.003 0.000 0.224 147 G HA3 0.484 4.446 3.960 0.003 0.000 0.224 147 G C 0.947 175.858 174.900 0.017 0.000 1.142 147 G CA -0.001 45.097 45.100 -0.002 0.000 0.759 147 G HN 1.335 nan 8.290 nan 0.000 0.550 148 G N -0.740 108.076 108.800 0.027 0.000 2.213 148 G HA2 -0.060 3.902 3.960 0.003 0.000 0.226 148 G HA3 -0.060 3.902 3.960 0.003 0.000 0.226 148 G C 1.403 176.322 174.900 0.031 0.000 0.992 148 G CA 0.919 46.041 45.100 0.036 0.000 0.632 148 G HN 1.051 nan 8.290 nan 0.000 0.511 149 A N 0.685 123.514 122.820 0.015 0.000 1.898 149 A HA 0.463 4.785 4.320 0.003 0.000 0.216 149 A C 2.816 180.408 177.584 0.013 0.000 1.181 149 A CA 2.804 54.846 52.037 0.009 0.000 0.620 149 A CB -0.877 18.119 19.000 -0.007 0.000 0.819 149 A HN 1.750 nan 8.150 nan 0.000 0.442 150 A N -0.077 122.751 122.820 0.014 0.000 1.902 150 A HA 0.174 4.496 4.320 0.003 0.000 0.217 150 A C 2.492 180.094 177.584 0.030 0.000 1.181 150 A CA 2.020 54.066 52.037 0.017 0.000 0.623 150 A CB -1.038 17.973 19.000 0.017 0.000 0.818 150 A HN 1.091 nan 8.150 nan 0.000 0.443 151 A N -0.463 122.381 122.820 0.040 0.000 1.978 151 A HA -0.076 4.246 4.320 0.003 0.000 0.220 151 A C 2.108 179.734 177.584 0.070 0.000 1.170 151 A CA 2.300 54.370 52.037 0.056 0.000 0.636 151 A CB -0.957 18.078 19.000 0.059 0.000 0.810 151 A HN 0.847 nan 8.150 nan 0.000 0.448 152 T N -4.276 110.316 114.554 0.064 0.000 3.129 152 T HA 0.313 4.665 4.350 0.003 0.000 0.267 152 T C 0.177 174.904 174.700 0.045 0.000 1.018 152 T CA 0.259 62.410 62.100 0.084 0.000 0.903 152 T CB 0.055 68.981 68.868 0.097 0.000 1.067 152 T HN 0.096 nan 8.240 nan 0.000 0.549 153 T N 1.621 116.185 114.554 0.016 0.000 2.807 153 T HA 0.708 5.060 4.350 0.003 0.000 0.279 153 T C 0.428 175.108 174.700 -0.032 0.000 0.993 153 T CA 0.158 62.242 62.100 -0.026 0.000 0.970 153 T CB 1.321 70.174 68.868 -0.026 0.000 0.950 153 T HN 0.769 nan 8.240 nan 0.000 0.441 154 G N 2.412 111.156 108.800 -0.094 0.000 2.342 154 G HA2 0.086 4.048 3.960 0.003 0.000 0.220 154 G HA3 0.086 4.048 3.960 0.003 0.000 0.220 154 G C -1.660 173.094 174.900 -0.243 0.000 1.243 154 G CA -0.983 44.081 45.100 -0.060 0.000 1.083 154 G HN 0.536 nan 8.290 nan 0.000 0.500 155 F N 0.501 120.337 119.950 -0.189 0.000 2.507 155 F HA 0.548 5.076 4.527 0.002 0.000 0.327 155 F C 1.433 177.070 175.800 -0.273 0.000 1.068 155 F CA 0.054 57.803 58.000 -0.419 0.000 0.965 155 F CB 1.330 39.898 39.000 -0.720 0.000 1.192 155 F HN 0.762 nan 8.300 nan 0.000 0.476 156 W N 0.057 121.504 121.300 0.245 0.000 2.364 156 W HA -0.108 4.553 4.660 0.003 0.000 0.281 156 W C 0.949 177.550 176.519 0.137 0.000 1.219 156 W CA 1.182 58.620 57.345 0.155 0.000 1.220 156 W CB -0.803 28.735 29.460 0.130 0.000 1.127 156 W HN 0.424 nan 8.180 nan 0.000 0.556 157 D N -0.414 119.920 120.400 -0.110 0.000 2.424 157 D HA 0.314 4.956 4.640 0.003 0.000 0.220 157 D C 0.750 177.032 176.300 -0.029 0.000 1.150 157 D CA 0.193 54.206 54.000 0.022 0.000 0.831 157 D CB -0.234 40.591 40.800 0.041 0.000 0.981 157 D HN 0.182 nan 8.370 nan 0.000 0.500 158 G N 0.276 109.062 108.800 -0.024 0.000 3.105 158 G HA2 0.626 4.588 3.960 0.003 0.000 0.277 158 G HA3 0.626 4.588 3.960 0.003 0.000 0.277 158 G C -2.963 171.951 174.900 0.023 0.000 1.375 158 G CA -1.328 43.766 45.100 -0.010 0.000 0.962 158 G HN -0.045 nan 8.290 nan 0.000 0.541 159 P HA 0.414 nan 4.420 nan 0.000 0.278 159 P C -2.808 174.511 177.300 0.031 0.000 1.266 159 P CA -1.694 61.421 63.100 0.025 0.000 0.807 159 P CB 0.547 32.255 31.700 0.014 0.000 1.094 160 P HA 0.086 nan 4.420 nan 0.000 0.264 160 P C -0.457 176.853 177.300 0.018 0.000 1.183 160 P CA 0.842 63.960 63.100 0.030 0.000 0.763 160 P CB -0.086 31.633 31.700 0.031 0.000 0.807 161 T N 1.984 116.546 114.554 0.013 0.000 2.841 161 T HA 0.412 4.764 4.350 0.003 0.000 0.283 161 T C 0.004 174.701 174.700 -0.005 0.000 1.000 161 T CA -0.656 61.446 62.100 0.003 0.000 0.977 161 T CB 1.049 69.920 68.868 0.005 0.000 0.979 161 T HN 0.271 nan 8.240 nan 0.000 0.446 162 V N 1.528 121.437 119.914 -0.010 0.000 2.881 162 V HA 0.707 4.828 4.120 0.003 0.000 0.303 162 V C 0.572 176.653 176.094 -0.022 0.000 1.070 162 V CA -0.678 61.613 62.300 -0.014 0.000 1.074 162 V CB 1.371 33.185 31.823 -0.016 0.000 1.012 162 V HN 0.864 nan 8.190 nan 0.000 0.482 163 S N 2.847 118.533 115.700 -0.024 0.000 2.562 163 S HA 0.526 4.998 4.470 0.003 0.000 0.275 163 S C 1.346 175.929 174.600 -0.029 0.000 1.281 163 S CA 0.031 58.212 58.200 -0.031 0.000 1.045 163 S CB 1.000 64.180 63.200 -0.034 0.000 0.962 163 S HN 1.478 nan 8.310 nan 0.000 0.503 164 G N 2.803 111.583 108.800 -0.033 0.000 2.422 164 G HA2 0.181 4.143 3.960 0.003 0.000 0.218 164 G HA3 0.181 4.143 3.960 0.003 0.000 0.218 164 G C 0.659 175.546 174.900 -0.021 0.000 1.140 164 G CA 0.482 45.565 45.100 -0.029 0.000 0.775 164 G HN 1.155 nan 8.290 nan 0.000 0.545 165 A N 0.277 123.084 122.820 -0.022 0.000 2.462 165 A HA 0.585 4.907 4.320 0.003 0.000 0.243 165 A C 0.971 178.553 177.584 -0.003 0.000 1.076 165 A CA 0.392 52.423 52.037 -0.011 0.000 0.773 165 A CB 0.389 19.377 19.000 -0.019 0.000 1.010 165 A HN 0.989 nan 8.150 nan 0.000 0.493 166 A N 2.951 125.781 122.820 0.018 0.000 3.048 166 A HA 0.411 4.733 4.320 0.003 0.000 0.264 166 A C 1.008 178.596 177.584 0.008 0.000 1.796 166 A CA -0.304 51.749 52.037 0.027 0.000 1.445 166 A CB -0.873 18.170 19.000 0.073 0.000 1.074 166 A HN 0.848 nan 8.150 nan 0.000 0.621 167 L N 0.525 121.739 121.223 -0.015 0.000 2.141 167 L HA -0.103 4.239 4.340 0.003 0.000 0.209 167 L C 2.664 179.494 176.870 -0.066 0.000 1.094 167 L CA 1.414 56.230 54.840 -0.042 0.000 0.763 167 L CB -0.288 41.746 42.059 -0.042 0.000 0.908 167 L HN 0.650 nan 8.230 nan 0.000 0.437 168 G N -0.734 108.037 108.800 -0.048 0.000 2.396 168 G HA2 -0.181 3.781 3.960 0.003 0.000 0.214 168 G HA3 -0.181 3.781 3.960 0.003 0.000 0.214 168 G C 1.718 176.584 174.900 -0.057 0.000 1.166 168 G CA 0.945 46.007 45.100 -0.063 0.000 0.793 168 G HN 0.487 nan 8.290 nan 0.000 0.533 169 S N -0.580 115.110 115.700 -0.018 0.000 2.738 169 S HA 0.121 4.593 4.470 0.003 0.000 0.216 169 S C 2.274 176.892 174.600 0.030 0.000 0.968 169 S CA 1.226 59.426 58.200 0.001 0.000 0.879 169 S CB -0.292 62.922 63.200 0.023 0.000 0.837 169 S HN 0.088 nan 8.310 nan 0.000 0.622 170 S N 2.827 118.575 115.700 0.079 0.000 2.374 170 S HA -0.145 4.327 4.470 0.003 0.000 0.227 170 S C 1.895 176.541 174.600 0.077 0.000 1.037 170 S CA 1.799 60.078 58.200 0.131 0.000 1.024 170 S CB -0.899 62.416 63.200 0.192 0.000 0.861 170 S HN 0.704 nan 8.310 nan 0.000 0.456 171 N N 1.215 119.929 118.700 0.024 0.000 2.104 171 N HA -0.075 4.667 4.740 0.003 0.000 0.190 171 N C 1.652 177.113 175.510 -0.083 0.000 1.024 171 N CA 1.828 54.861 53.050 -0.027 0.000 0.853 171 N CB -0.441 37.982 38.487 -0.108 0.000 1.008 171 N HN 0.199 nan 8.380 nan 0.000 0.424 172 S N -0.989 114.653 115.700 -0.096 0.000 2.370 172 S HA -0.044 4.428 4.470 0.003 0.000 0.226 172 S C 1.890 176.513 174.600 0.038 0.000 1.033 172 S CA 1.201 59.361 58.200 -0.066 0.000 1.011 172 S CB -0.931 62.229 63.200 -0.066 0.000 0.852 172 S HN 0.653 nan 8.310 nan 0.000 0.457 173 G N 1.498 110.328 108.800 0.050 0.000 2.408 173 G HA2 -0.154 3.808 3.960 0.003 0.000 0.217 173 G HA3 -0.154 3.808 3.960 0.003 0.000 0.217 173 G C 1.345 176.305 174.900 0.100 0.000 1.150 173 G CA 0.740 45.882 45.100 0.069 0.000 0.776 173 G HN 0.314 nan 8.290 nan 0.000 0.542 174 M N 0.184 119.867 119.600 0.138 0.000 2.132 174 M HA 0.033 4.515 4.480 0.003 0.000 0.263 174 M C 2.237 178.652 176.300 0.192 0.000 1.065 174 M CA 1.044 56.449 55.300 0.175 0.000 1.122 174 M CB -1.358 31.364 32.600 0.203 0.000 1.365 174 M HN 0.226 nan 8.290 nan 0.000 0.411 175 H N 0.247 119.336 119.070 0.032 0.000 2.352 175 H HA -0.132 4.426 4.556 0.003 0.000 0.299 175 H C 1.911 177.241 175.328 0.004 0.000 1.097 175 H CA 1.557 57.614 56.048 0.015 0.000 1.311 175 H CB -0.559 29.207 29.762 0.006 0.000 1.377 175 H HN 0.168 nan 8.280 nan 0.000 0.504 176 L N -0.171 121.124 121.223 0.119 0.000 2.141 176 L HA -0.107 4.235 4.340 0.003 0.000 0.209 176 L C 2.364 179.247 176.870 0.022 0.000 1.094 176 L CA 1.392 56.261 54.840 0.048 0.000 0.763 176 L CB -0.520 41.558 42.059 0.032 0.000 0.908 176 L HN 0.295 nan 8.230 nan 0.000 0.437 177 M N -1.267 118.354 119.600 0.035 0.000 2.159 177 M HA -0.225 4.257 4.480 0.003 0.000 0.263 177 M C 2.100 178.391 176.300 -0.014 0.000 1.063 177 M CA 1.806 57.115 55.300 0.015 0.000 1.110 177 M CB -0.129 32.497 32.600 0.043 0.000 1.374 177 M HN 0.296 nan 8.290 nan 0.000 0.411 178 I N -0.399 120.158 120.570 -0.022 0.000 2.226 178 I HA -0.210 3.961 4.170 0.003 0.000 0.245 178 I C 2.483 178.571 176.117 -0.048 0.000 1.100 178 I CA 1.401 62.668 61.300 -0.055 0.000 1.374 178 I CB -1.069 36.875 38.000 -0.094 0.000 1.057 178 I HN 0.455 nan 8.210 nan 0.000 0.413 179 G N 1.165 109.944 108.800 -0.036 0.000 2.421 179 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 179 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 179 G C 1.700 176.580 174.900 -0.034 0.000 1.171 179 G CA 0.605 45.684 45.100 -0.035 0.000 0.775 179 G HN 0.287 nan 8.290 nan 0.000 0.543 180 I N 0.401 120.955 120.570 -0.028 0.000 2.127 180 I HA -0.167 4.005 4.170 0.003 0.000 0.241 180 I C 2.735 178.837 176.117 -0.025 0.000 1.075 180 I CA 0.855 62.141 61.300 -0.024 0.000 1.334 180 I CB -0.218 37.771 38.000 -0.018 0.000 1.040 180 I HN 0.113 nan 8.210 nan 0.000 0.405 181 L N 0.266 121.468 121.223 -0.036 0.000 2.131 181 L HA -0.207 4.135 4.340 0.003 0.000 0.210 181 L C 2.768 179.613 176.870 -0.043 0.000 1.092 181 L CA 1.195 56.007 54.840 -0.046 0.000 0.759 181 L CB -0.682 41.338 42.059 -0.065 0.000 0.903 181 L HN 0.268 nan 8.230 nan 0.000 0.435 182 A N -0.035 122.761 122.820 -0.040 0.000 1.898 182 A HA -0.121 4.201 4.320 0.003 0.000 0.216 182 A C 2.533 180.106 177.584 -0.019 0.000 1.181 182 A CA 1.544 53.560 52.037 -0.035 0.000 0.620 182 A CB -0.618 18.360 19.000 -0.036 0.000 0.819 182 A HN 0.381 nan 8.150 nan 0.000 0.442 183 A N -0.282 122.530 122.820 -0.014 0.000 1.933 183 A HA -0.011 4.311 4.320 0.003 0.000 0.218 183 A C 2.105 179.706 177.584 0.028 0.000 1.175 183 A CA 1.383 53.422 52.037 0.004 0.000 0.628 183 A CB -0.567 18.430 19.000 -0.006 0.000 0.814 183 A HN 0.469 nan 8.150 nan 0.000 0.444 184 L N -1.087 120.150 121.223 0.023 0.000 2.191 184 L HA -0.164 4.178 4.340 0.003 0.000 0.212 184 L C 2.546 179.466 176.870 0.083 0.000 1.103 184 L CA 1.586 56.461 54.840 0.057 0.000 0.769 184 L CB -0.279 41.797 42.059 0.029 0.000 0.908 184 L HN 0.440 nan 8.230 nan 0.000 0.438 185 E N 0.546 120.751 120.200 0.009 0.000 2.158 185 E HA -0.112 4.240 4.350 0.003 0.000 0.191 185 E C 2.120 178.744 176.600 0.040 0.000 0.982 185 E CA 0.728 57.114 56.400 -0.024 0.000 0.823 185 E CB 0.003 29.665 29.700 -0.065 0.000 0.766 185 E HN 0.360 nan 8.360 nan 0.000 0.468 186 I N 0.281 120.875 120.570 0.041 0.000 2.179 186 I HA -0.277 3.895 4.170 0.003 0.000 0.242 186 I C 2.638 178.802 176.117 0.077 0.000 1.088 186 I CA 1.254 62.584 61.300 0.050 0.000 1.357 186 I CB -0.232 37.791 38.000 0.039 0.000 1.051 186 I HN 0.092 nan 8.210 nan 0.000 0.409 187 R N -0.034 120.523 120.500 0.095 0.000 2.120 187 R HA -0.213 4.128 4.340 0.003 0.000 0.234 187 R C 2.328 178.673 176.300 0.076 0.000 1.123 187 R CA 1.551 57.702 56.100 0.084 0.000 0.975 187 R CB -0.235 30.113 30.300 0.080 0.000 0.866 187 R HN 0.368 nan 8.270 nan 0.000 0.446 188 H N 0.006 119.077 119.070 0.002 0.000 2.390 188 H HA -0.088 4.470 4.556 0.003 0.000 0.298 188 H C 1.754 177.083 175.328 0.001 0.000 1.106 188 H CA 1.959 58.006 56.048 -0.002 0.000 1.297 188 H CB 0.209 29.967 29.762 -0.007 0.000 1.375 188 H HN 0.177 nan 8.280 nan 0.000 0.509 189 K N -1.019 119.450 120.400 0.115 0.000 2.137 189 K HA -0.002 4.319 4.320 0.003 0.000 0.202 189 K C 1.770 178.392 176.600 0.036 0.000 1.052 189 K CA 1.508 57.833 56.287 0.062 0.000 0.961 189 K CB 0.389 32.920 32.500 0.053 0.000 0.741 189 K HN 0.392 nan 8.250 nan 0.000 0.452 190 T N -3.324 111.252 114.554 0.036 0.000 3.054 190 T HA 0.176 4.528 4.350 0.003 0.000 0.255 190 T C 1.292 176.002 174.700 0.017 0.000 1.035 190 T CA 0.414 62.531 62.100 0.027 0.000 0.941 190 T CB 0.674 69.564 68.868 0.037 0.000 1.026 190 T HN 0.276 nan 8.240 nan 0.000 0.533 191 G N 1.993 110.796 108.800 0.005 0.000 2.187 191 G HA2 -0.241 3.721 3.960 0.003 0.000 0.261 191 G HA3 -0.241 3.721 3.960 0.003 0.000 0.261 191 G C 0.030 174.934 174.900 0.006 0.000 1.000 191 G CA 0.153 45.247 45.100 -0.010 0.000 0.718 191 G HN 0.656 nan 8.290 nan 0.000 0.519 192 R N -0.530 119.989 120.500 0.031 0.000 2.744 192 R HA 0.626 4.967 4.340 0.003 0.000 0.279 192 R C 0.544 176.900 176.300 0.092 0.000 0.977 192 R CA -0.097 56.035 56.100 0.053 0.000 0.906 192 R CB 1.437 31.771 30.300 0.057 0.000 1.197 192 R HN 0.363 nan 8.270 nan 0.000 0.463 193 G N 0.725 109.605 108.800 0.133 0.000 2.507 193 G HA2 0.393 4.355 3.960 0.003 0.000 0.271 193 G HA3 0.393 4.355 3.960 0.003 0.000 0.271 193 G C -0.541 174.555 174.900 0.327 0.000 1.189 193 G CA -0.187 45.040 45.100 0.211 0.000 0.859 193 G HN 0.352 nan 8.290 nan 0.000 0.542 194 Q N -0.885 119.057 119.800 0.238 0.000 2.496 194 Q HA 0.360 4.702 4.340 0.003 0.000 0.286 194 Q C -0.763 175.038 176.000 -0.331 0.000 1.103 194 Q CA -0.928 54.941 55.803 0.109 0.000 0.813 194 Q CB 2.729 31.478 28.738 0.019 0.000 1.444 194 Q HN 0.556 nan 8.270 nan 0.000 0.443 195 K N 1.051 120.966 120.400 -0.808 0.000 2.183 195 K HA 0.443 4.765 4.320 0.003 0.000 0.274 195 K C -1.091 175.267 176.600 -0.403 0.000 1.009 195 K CA -0.317 55.438 56.287 -0.887 0.000 0.888 195 K CB 0.795 32.483 32.500 -1.354 0.000 1.078 195 K HN 0.371 nan 8.250 nan 0.000 0.459 196 V N 1.313 121.068 119.914 -0.265 0.000 2.628 196 V HA 0.867 4.989 4.120 0.003 0.000 0.306 196 V C -0.570 175.448 176.094 -0.128 0.000 1.045 196 V CA -1.125 61.082 62.300 -0.155 0.000 0.905 196 V CB 1.274 33.041 31.823 -0.093 0.000 0.997 196 V HN 0.892 nan 8.190 nan 0.000 0.436 197 A N 2.877 125.643 122.820 -0.090 0.000 2.449 197 A HA 0.894 5.216 4.320 0.003 0.000 0.302 197 A C -1.211 176.357 177.584 -0.027 0.000 1.048 197 A CA -0.644 51.356 52.037 -0.061 0.000 0.708 197 A CB 2.159 21.120 19.000 -0.066 0.000 1.274 197 A HN 0.882 nan 8.150 nan 0.000 0.410 198 V N 1.620 121.527 119.914 -0.012 0.000 2.487 198 V HA 0.670 4.792 4.120 0.003 0.000 0.298 198 V C 0.526 176.614 176.094 -0.010 0.000 1.028 198 V CA -0.293 62.013 62.300 0.010 0.000 0.860 198 V CB 1.506 33.355 31.823 0.044 0.000 0.991 198 V HN 1.331 nan 8.190 nan 0.000 0.427 199 A N 4.935 127.748 122.820 -0.011 0.000 2.327 199 A HA 0.606 4.928 4.320 0.003 0.000 0.283 199 A C 0.983 178.514 177.584 -0.088 0.000 1.127 199 A CA -0.394 51.615 52.037 -0.046 0.000 0.810 199 A CB 0.631 19.620 19.000 -0.018 0.000 1.066 199 A HN 0.907 nan 8.150 nan 0.000 0.492 200 M N 0.644 120.157 119.600 -0.144 0.000 2.159 200 M HA -0.187 4.295 4.480 0.003 0.000 0.263 200 M C 2.267 178.453 176.300 -0.189 0.000 1.063 200 M CA 1.915 57.116 55.300 -0.165 0.000 1.110 200 M CB -0.235 32.260 32.600 -0.175 0.000 1.374 200 M HN 0.989 nan 8.290 nan 0.000 0.411 201 Q N 0.723 120.365 119.800 -0.264 0.000 2.096 201 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 201 Q C 1.102 177.048 176.000 -0.090 0.000 0.982 201 Q CA 1.931 57.604 55.803 -0.217 0.000 0.850 201 Q CB 0.052 28.615 28.738 -0.292 0.000 0.901 201 Q HN 0.448 nan 8.270 nan 0.000 0.422 202 D N 0.033 120.400 120.400 -0.055 0.000 2.149 202 D HA -0.068 4.574 4.640 0.003 0.000 0.201 202 D C 1.700 177.993 176.300 -0.011 0.000 0.972 202 D CA 1.270 55.272 54.000 0.003 0.000 0.835 202 D CB -0.289 40.532 40.800 0.036 0.000 0.966 202 D HN 0.399 nan 8.370 nan 0.000 0.476 203 A N 0.560 123.325 122.820 -0.092 0.000 1.933 203 A HA -0.124 4.198 4.320 0.003 0.000 0.218 203 A C 2.441 179.865 177.584 -0.267 0.000 1.175 203 A CA 1.110 52.958 52.037 -0.315 0.000 0.628 203 A CB -0.691 18.001 19.000 -0.512 0.000 0.814 203 A HN 0.140 nan 8.150 nan 0.000 0.444 204 V N -0.427 119.391 119.914 -0.160 0.000 2.307 204 V HA -0.213 3.909 4.120 0.003 0.000 0.245 204 V C 2.457 178.526 176.094 -0.041 0.000 1.045 204 V CA 1.891 64.132 62.300 -0.099 0.000 1.024 204 V CB -0.748 31.027 31.823 -0.081 0.000 0.651 204 V HN 0.555 nan 8.190 nan 0.000 0.449 205 L N 0.889 122.100 121.223 -0.019 0.000 2.131 205 L HA -0.140 4.202 4.340 0.003 0.000 0.210 205 L C 2.132 179.022 176.870 0.033 0.000 1.092 205 L CA 1.967 56.816 54.840 0.015 0.000 0.759 205 L CB -1.108 40.969 42.059 0.029 0.000 0.903 205 L HN 0.396 nan 8.230 nan 0.000 0.435 206 N N -0.502 118.230 118.700 0.053 0.000 2.104 206 N HA -0.200 4.542 4.740 0.003 0.000 0.190 206 N C 1.753 177.311 175.510 0.081 0.000 1.024 206 N CA 1.683 54.791 53.050 0.098 0.000 0.853 206 N CB -0.248 38.377 38.487 0.229 0.000 1.008 206 N HN 0.431 nan 8.380 nan 0.000 0.424 207 L N -0.557 120.700 121.223 0.056 0.000 2.291 207 L HA 0.002 4.344 4.340 0.003 0.000 0.214 207 L C 1.152 178.036 176.870 0.024 0.000 1.120 207 L CA 0.498 55.361 54.840 0.038 0.000 0.799 207 L CB -0.029 42.036 42.059 0.011 0.000 0.925 207 L HN 0.048 nan 8.230 nan 0.000 0.446 208 V N -0.502 119.426 119.914 0.023 0.000 3.514 208 V HA 0.010 4.132 4.120 0.003 0.000 0.301 208 V C 2.187 178.301 176.094 0.034 0.000 1.346 208 V CA 0.201 62.517 62.300 0.026 0.000 1.156 208 V CB -0.230 31.608 31.823 0.024 0.000 1.029 208 V HN 0.372 nan 8.190 nan 0.000 0.428 209 R N 0.837 121.357 120.500 0.034 0.000 2.113 209 R HA -0.243 4.098 4.340 0.003 0.000 0.244 209 R C 2.164 178.484 176.300 0.032 0.000 1.142 209 R CA 2.218 58.338 56.100 0.032 0.000 0.953 209 R CB -0.285 30.033 30.300 0.030 0.000 0.860 209 R HN 0.473 nan 8.270 nan 0.000 0.438 210 I N 1.368 121.958 120.570 0.033 0.000 2.335 210 I HA -0.263 3.909 4.170 0.003 0.000 0.251 210 I C 1.491 177.643 176.117 0.059 0.000 1.129 210 I CA 1.643 62.966 61.300 0.038 0.000 1.402 210 I CB 0.003 38.023 38.000 0.033 0.000 1.069 210 I HN 0.085 nan 8.210 nan 0.000 0.424 211 K N -0.343 120.096 120.400 0.064 0.000 2.296 211 K HA -0.005 4.317 4.320 0.003 0.000 0.200 211 K C 1.935 178.570 176.600 0.058 0.000 1.048 211 K CA 0.747 57.084 56.287 0.083 0.000 0.966 211 K CB -0.538 32.014 32.500 0.087 0.000 0.754 211 K HN 0.299 nan 8.250 nan 0.000 0.466 212 L N 1.616 122.864 121.223 0.043 0.000 2.179 212 L HA 0.013 4.355 4.340 0.003 0.000 0.208 212 L C 2.465 179.348 176.870 0.021 0.000 1.096 212 L CA 1.323 56.181 54.840 0.031 0.000 0.779 212 L CB -0.341 41.735 42.059 0.028 0.000 0.922 212 L HN 0.038 nan 8.230 nan 0.000 0.443 213 R N -0.346 120.167 120.500 0.023 0.000 2.083 213 R HA -0.193 4.149 4.340 0.003 0.000 0.237 213 R C 1.711 178.015 176.300 0.007 0.000 1.137 213 R CA 2.103 58.212 56.100 0.014 0.000 0.951 213 R CB -0.418 29.892 30.300 0.017 0.000 0.851 213 R HN 0.375 nan 8.270 nan 0.000 0.434 214 D N 0.235 120.650 120.400 0.024 0.000 2.117 214 D HA -0.183 4.458 4.640 0.003 0.000 0.197 214 D C 1.915 178.196 176.300 -0.032 0.000 0.987 214 D CA 1.140 55.140 54.000 0.000 0.000 0.829 214 D CB -0.326 40.507 40.800 0.054 0.000 0.961 214 D HN 0.244 nan 8.370 nan 0.000 0.460 215 Q N 0.849 120.647 119.800 -0.004 0.000 2.084 215 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 215 Q C 1.937 177.926 176.000 -0.018 0.000 0.978 215 Q CA 1.557 57.356 55.803 -0.006 0.000 0.844 215 Q CB -0.172 28.574 28.738 0.013 0.000 0.898 215 Q HN 0.362 nan 8.270 nan 0.000 0.426 216 Q N -0.760 119.030 119.800 -0.016 0.000 2.123 216 Q HA -0.051 4.291 4.340 0.003 0.000 0.199 216 Q C 2.193 178.171 176.000 -0.036 0.000 0.966 216 Q CA 1.095 56.886 55.803 -0.020 0.000 0.845 216 Q CB -0.032 28.698 28.738 -0.012 0.000 0.907 216 Q HN 0.315 nan 8.270 nan 0.000 0.439 217 R N 0.279 120.750 120.500 -0.048 0.000 2.091 217 R HA -0.159 4.183 4.340 0.003 0.000 0.238 217 R C 2.272 178.512 176.300 -0.100 0.000 1.136 217 R CA 1.103 57.160 56.100 -0.071 0.000 0.959 217 R CB -0.384 29.868 30.300 -0.081 0.000 0.856 217 R HN 0.164 nan 8.270 nan 0.000 0.437 218 L N 1.551 122.707 121.223 -0.112 0.000 2.056 218 L HA -0.136 4.206 4.340 0.003 0.000 0.207 218 L C 1.693 178.523 176.870 -0.066 0.000 1.078 218 L CA 1.823 56.590 54.840 -0.122 0.000 0.749 218 L CB -0.317 41.682 42.059 -0.101 0.000 0.901 218 L HN 0.102 nan 8.230 nan 0.000 0.433 219 E N -0.706 119.469 120.200 -0.041 0.000 2.077 219 E HA -0.220 4.132 4.350 0.003 0.000 0.193 219 E C 2.273 178.856 176.600 -0.029 0.000 0.989 219 E CA 1.403 57.788 56.400 -0.025 0.000 0.800 219 E CB -0.095 29.596 29.700 -0.015 0.000 0.746 219 E HN 0.491 nan 8.360 nan 0.000 0.452 220 R N -0.354 120.124 120.500 -0.037 0.000 2.093 220 R HA -0.026 4.316 4.340 0.003 0.000 0.224 220 R C 2.277 178.552 176.300 -0.041 0.000 1.101 220 R CA 1.707 57.787 56.100 -0.035 0.000 0.979 220 R CB 0.077 30.356 30.300 -0.035 0.000 0.877 220 R HN 0.250 nan 8.270 nan 0.000 0.441 221 T N -5.199 109.319 114.554 -0.059 0.000 2.954 221 T HA 0.241 4.593 4.350 0.003 0.000 0.252 221 T C 1.373 176.029 174.700 -0.075 0.000 0.983 221 T CA 0.474 62.534 62.100 -0.066 0.000 0.941 221 T CB 1.205 70.024 68.868 -0.082 0.000 1.141 221 T HN 0.306 nan 8.240 nan 0.000 0.500 222 G N 1.456 110.206 108.800 -0.082 0.000 2.179 222 G HA2 -0.193 3.769 3.960 0.003 0.000 0.260 222 G HA3 -0.193 3.769 3.960 0.003 0.000 0.260 222 G C -0.084 174.742 174.900 -0.122 0.000 0.977 222 G CA 0.347 45.410 45.100 -0.063 0.000 0.641 222 G HN 0.845 nan 8.290 nan 0.000 0.533 223 I N -0.125 120.283 120.570 -0.269 0.000 2.827 223 I HA 0.601 4.773 4.170 0.003 0.000 0.298 223 I C -1.055 174.627 176.117 -0.725 0.000 1.235 223 I CA -1.392 59.583 61.300 -0.541 0.000 1.021 223 I CB 1.741 39.582 38.000 -0.265 0.000 1.259 223 I HN -0.036 nan 8.210 nan 0.000 0.427 224 L N 7.408 127.838 121.223 -1.323 0.000 2.337 224 L HA 0.486 4.828 4.340 0.003 0.000 0.269 224 L C 0.980 177.677 176.870 -0.288 0.000 1.018 224 L CA -0.294 54.113 54.840 -0.722 0.000 0.876 224 L CB 1.552 43.082 42.059 -0.883 0.000 1.236 224 L HN 0.781 nan 8.230 nan 0.000 0.436 225 A N 2.149 124.937 122.820 -0.053 0.000 2.066 225 A HA -0.101 4.221 4.320 0.003 0.000 0.218 225 A C 1.879 179.609 177.584 0.244 0.000 1.157 225 A CA 1.078 53.163 52.037 0.078 0.000 0.670 225 A CB -0.132 18.950 19.000 0.137 0.000 0.804 225 A HN 0.784 nan 8.150 nan 0.000 0.453 226 E N -1.101 119.342 120.200 0.405 0.000 2.489 226 E HA -0.005 4.347 4.350 0.003 0.000 0.193 226 E C -0.764 176.039 176.600 0.339 0.000 1.057 226 E CA -0.198 56.467 56.400 0.442 0.000 0.866 226 E CB -0.345 29.576 29.700 0.369 0.000 0.916 226 E HN 0.527 nan 8.360 nan 0.000 0.500 227 Y N 0.831 121.236 120.300 0.174 0.000 2.376 227 Y HA 0.278 4.832 4.550 0.006 0.000 0.325 227 Y C -1.390 174.566 175.900 0.094 0.000 1.199 227 Y CA -2.548 55.676 58.100 0.208 0.000 1.206 227 Y CB 1.384 40.065 38.460 0.368 0.000 1.229 227 Y HN -0.166 nan 8.280 nan 0.000 0.480 228 P HA -0.164 nan 4.420 nan 0.000 0.218 228 P C 0.737 177.935 177.300 -0.170 0.000 1.148 228 P CA 1.521 64.498 63.100 -0.204 0.000 0.822 228 P CB 0.347 31.866 31.700 -0.302 0.000 0.784 229 Q N -0.688 119.045 119.800 -0.113 0.000 2.364 229 Q HA 0.010 4.352 4.340 0.003 0.000 0.207 229 Q C 2.100 178.035 176.000 -0.109 0.000 0.970 229 Q CA 1.386 57.022 55.803 -0.278 0.000 0.888 229 Q CB -0.943 27.441 28.738 -0.590 0.000 0.951 229 Q HN 0.201 nan 8.270 nan 0.000 0.469 230 A N 0.305 123.227 122.820 0.171 0.000 2.119 230 A HA -0.106 4.216 4.320 0.003 0.000 0.217 230 A C 1.042 178.613 177.584 -0.022 0.000 1.153 230 A CA 0.084 52.224 52.037 0.172 0.000 0.692 230 A CB -0.210 18.902 19.000 0.186 0.000 0.799 230 A HN 0.347 nan 8.150 nan 0.000 0.458 231 Q N 1.143 120.885 119.800 -0.097 0.000 2.281 231 Q HA 0.214 4.556 4.340 0.003 0.000 0.267 231 Q C -2.542 173.402 176.000 -0.093 0.000 1.053 231 Q CA -2.079 53.640 55.803 -0.140 0.000 0.905 231 Q CB 0.459 29.063 28.738 -0.223 0.000 1.195 231 Q HN 0.152 nan 8.270 nan 0.000 0.398 232 P HA -0.073 nan 4.420 nan 0.000 0.265 232 P C -0.933 176.341 177.300 -0.043 0.000 1.193 232 P CA 0.586 63.641 63.100 -0.076 0.000 0.765 232 P CB 0.232 31.892 31.700 -0.066 0.000 0.823 233 N N 0.098 118.750 118.700 -0.079 0.000 2.721 233 N HA -0.304 4.438 4.740 0.003 0.000 0.249 233 N C -0.130 175.406 175.510 0.045 0.000 1.072 233 N CA 0.769 53.804 53.050 -0.026 0.000 0.710 233 N CB -2.262 36.315 38.487 0.149 0.000 0.993 233 N HN 0.339 nan 8.380 nan 0.000 0.547 234 F N -0.189 119.599 119.950 -0.271 0.000 2.419 234 F HA 0.526 5.055 4.527 0.002 0.000 0.283 234 F C 1.084 176.730 175.800 -0.257 0.000 1.044 234 F CA 0.622 58.526 58.000 -0.160 0.000 1.376 234 F CB 0.046 38.917 39.000 -0.216 0.000 1.131 234 F HN 0.317 nan 8.300 nan 0.000 0.585 235 A N 0.491 122.862 122.820 -0.748 0.000 2.305 235 A HA 0.608 4.930 4.320 0.003 0.000 0.322 235 A C -1.594 175.424 177.584 -0.943 0.000 1.187 235 A CA -0.204 51.306 52.037 -0.879 0.000 0.825 235 A CB 0.015 18.323 19.000 -1.154 0.000 1.164 235 A HN 0.264 nan 8.150 nan 0.000 0.498 236 F N 0.642 120.571 119.950 -0.035 0.000 2.599 236 F HA 0.400 4.929 4.527 0.002 0.000 0.311 236 F C 0.237 176.157 175.800 0.200 0.000 1.076 236 F CA -0.805 57.226 58.000 0.051 0.000 0.937 236 F CB 1.845 40.853 39.000 0.013 0.000 1.282 236 F HN 0.742 nan 8.300 nan 0.000 0.460 237 D N 0.412 120.989 120.400 0.294 0.000 2.447 237 D HA 0.204 4.846 4.640 0.003 0.000 0.265 237 D C 0.889 177.297 176.300 0.180 0.000 1.250 237 D CA -0.360 53.777 54.000 0.228 0.000 1.046 237 D CB 0.572 41.460 40.800 0.148 0.000 1.095 237 D HN 0.533 nan 8.370 nan 0.000 0.555 238 R N -1.417 119.153 120.500 0.116 0.000 2.189 238 R HA -0.042 4.300 4.340 0.003 0.000 0.218 238 R C 0.586 176.920 176.300 0.056 0.000 1.074 238 R CA 0.993 57.137 56.100 0.073 0.000 0.991 238 R CB -0.076 30.251 30.300 0.046 0.000 0.883 238 R HN 0.478 nan 8.270 nan 0.000 0.457 239 D N -1.162 119.277 120.400 0.064 0.000 2.342 239 D HA 0.090 4.732 4.640 0.003 0.000 0.221 239 D C 0.631 176.962 176.300 0.052 0.000 1.101 239 D CA 0.605 54.633 54.000 0.046 0.000 0.837 239 D CB 0.467 41.291 40.800 0.041 0.000 0.938 239 D HN 0.285 nan 8.370 nan 0.000 0.508 240 G N 0.629 109.480 108.800 0.084 0.000 2.148 240 G HA2 -0.291 3.671 3.960 0.003 0.000 0.254 240 G HA3 -0.291 3.671 3.960 0.003 0.000 0.254 240 G C 0.044 175.062 174.900 0.197 0.000 0.981 240 G CA -0.186 44.965 45.100 0.086 0.000 0.670 240 G HN 0.329 nan 8.290 nan 0.000 0.528 241 N N 1.974 120.784 118.700 0.184 0.000 2.513 241 N HA 0.341 5.083 4.740 0.003 0.000 0.268 241 N C -2.289 173.341 175.510 0.201 0.000 1.180 241 N CA -0.724 52.427 53.050 0.168 0.000 0.948 241 N CB 1.177 39.717 38.487 0.089 0.000 1.083 241 N HN 0.238 nan 8.380 nan 0.000 0.455 242 P HA 0.179 nan 4.420 nan 0.000 0.275 242 P C -0.550 176.611 177.300 -0.231 0.000 1.227 242 P CA -0.075 62.923 63.100 -0.170 0.000 0.781 242 P CB 0.860 32.500 31.700 -0.099 0.000 0.906 243 L N 2.647 123.631 121.223 -0.398 0.000 2.298 243 L HA 0.445 4.787 4.340 0.003 0.000 0.284 243 L C 0.740 177.383 176.870 -0.377 0.000 1.013 243 L CA -0.215 54.433 54.840 -0.321 0.000 0.824 243 L CB 1.429 43.302 42.059 -0.311 0.000 1.221 243 L HN 0.492 nan 8.230 nan 0.000 0.418 244 S N 1.025 116.539 115.700 -0.310 0.000 2.661 244 S HA 0.531 5.003 4.470 0.003 0.000 0.285 244 S C 0.257 174.659 174.600 -0.329 0.000 1.138 244 S CA -0.738 57.282 58.200 -0.300 0.000 0.855 244 S CB 1.096 64.205 63.200 -0.153 0.000 1.136 244 S HN 0.392 nan 8.310 nan 0.000 0.484 245 F N 1.073 120.971 119.950 -0.087 0.000 2.699 245 F HA 0.057 4.585 4.527 0.001 0.000 0.298 245 F C 1.589 177.353 175.800 -0.061 0.000 1.154 245 F CA 0.344 58.297 58.000 -0.077 0.000 1.457 245 F CB -0.216 38.732 39.000 -0.087 0.000 1.106 245 F HN 0.534 nan 8.300 nan 0.000 0.585 246 D N 0.143 120.580 120.400 0.062 0.000 2.158 246 D HA -0.183 4.459 4.640 0.003 0.000 0.197 246 D C 1.211 177.520 176.300 0.016 0.000 0.995 246 D CA 1.290 55.307 54.000 0.028 0.000 0.846 246 D CB -0.284 40.514 40.800 -0.003 0.000 0.941 246 D HN 0.357 nan 8.370 nan 0.000 0.456 247 N N -0.273 118.420 118.700 -0.011 0.000 2.235 247 N HA 0.154 4.896 4.740 0.003 0.000 0.231 247 N C -0.149 175.354 175.510 -0.012 0.000 1.177 247 N CA -0.054 52.988 53.050 -0.013 0.000 0.874 247 N CB 1.743 40.214 38.487 -0.026 0.000 1.097 247 N HN 0.172 nan 8.380 nan 0.000 0.518 248 I N 1.266 121.839 120.570 0.004 0.000 2.339 248 I HA 0.114 4.286 4.170 0.003 0.000 0.290 248 I C 1.193 177.358 176.117 0.080 0.000 0.994 248 I CA -0.150 61.163 61.300 0.021 0.000 1.191 248 I CB 1.607 39.577 38.000 -0.049 0.000 1.343 248 I HN -0.019 nan 8.210 nan 0.000 0.458 249 T N -0.277 114.308 114.554 0.052 0.000 3.010 249 T HA 0.173 4.525 4.350 0.003 0.000 0.257 249 T C 0.543 175.269 174.700 0.042 0.000 1.020 249 T CA -0.255 61.871 62.100 0.045 0.000 0.938 249 T CB 0.360 69.246 68.868 0.030 0.000 1.049 249 T HN 0.385 nan 8.240 nan 0.000 0.522 250 S N 0.853 116.583 115.700 0.050 0.000 2.538 250 S HA 0.578 5.050 4.470 0.003 0.000 0.288 250 S C -0.314 174.324 174.600 0.064 0.000 1.108 250 S CA -0.589 57.641 58.200 0.050 0.000 0.971 250 S CB 1.580 64.809 63.200 0.049 0.000 1.041 250 S HN 0.243 nan 8.310 nan 0.000 0.483 251 V N 7.077 127.025 119.914 0.058 0.000 2.583 251 V HA 0.097 4.219 4.120 0.003 0.000 0.302 251 V C -1.528 174.641 176.094 0.124 0.000 1.033 251 V CA -0.210 62.130 62.300 0.066 0.000 1.194 251 V CB -0.503 31.369 31.823 0.082 0.000 0.879 251 V HN 0.710 nan 8.190 nan 0.000 0.482 252 P HA 0.378 nan 4.420 nan 0.000 0.284 252 P C -0.614 176.878 177.300 0.319 0.000 1.287 252 P CA -1.022 62.202 63.100 0.207 0.000 0.824 252 P CB 0.992 32.786 31.700 0.156 0.000 1.180 253 R N -0.564 120.100 120.500 0.272 0.000 2.442 253 R HA 0.384 4.726 4.340 0.003 0.000 0.291 253 R C 1.215 177.751 176.300 0.393 0.000 1.069 253 R CA 0.246 56.494 56.100 0.246 0.000 1.022 253 R CB -0.033 30.355 30.300 0.147 0.000 0.976 253 R HN 0.668 nan 8.270 nan 0.000 0.443 254 G N 1.406 110.363 108.800 0.262 0.000 3.651 254 G HA2 0.336 4.298 3.960 0.003 0.000 0.279 254 G HA3 0.336 4.298 3.960 0.003 0.000 0.279 254 G C 0.747 175.791 174.900 0.240 0.000 1.024 254 G CA 0.228 45.524 45.100 0.327 0.000 0.813 254 G HN 0.946 nan 8.290 nan 0.000 0.518 255 G N 1.421 110.037 108.800 -0.305 0.000 2.583 255 G HA2 -0.346 3.616 3.960 0.003 0.000 0.292 255 G HA3 -0.346 3.616 3.960 0.003 0.000 0.292 255 G C 0.572 174.989 174.900 -0.806 0.000 1.203 255 G CA 0.267 44.625 45.100 -1.237 0.000 0.987 255 G HN 0.339 nan 8.290 nan 0.000 0.554 256 N N 2.390 120.439 118.700 -1.086 0.000 2.376 256 N HA 0.498 5.240 4.740 0.003 0.000 0.249 256 N C 0.903 176.208 175.510 -0.343 0.000 1.140 256 N CA 0.750 53.305 53.050 -0.826 0.000 0.870 256 N CB 0.313 38.170 38.487 -1.050 0.000 1.124 256 N HN 0.926 nan 8.380 nan 0.000 0.505 257 A N -0.413 122.425 122.820 0.029 0.000 2.409 257 A HA 0.429 4.751 4.320 0.003 0.000 0.246 257 A C 1.576 179.236 177.584 0.126 0.000 1.099 257 A CA 0.322 52.513 52.037 0.256 0.000 0.789 257 A CB -0.011 19.064 19.000 0.124 0.000 1.053 257 A HN 0.280 nan 8.150 nan 0.000 0.503 258 G N -0.829 108.071 108.800 0.167 0.000 2.650 258 G HA2 0.411 4.373 3.960 0.003 0.000 0.214 258 G HA3 0.411 4.373 3.960 0.003 0.000 0.214 258 G C 1.227 176.143 174.900 0.027 0.000 1.136 258 G CA 0.980 46.184 45.100 0.173 0.000 0.789 258 G HN 2.172 nan 8.290 nan 0.000 0.536 259 G N -0.164 108.615 108.800 -0.036 0.000 2.583 259 G HA2 -0.106 3.855 3.960 0.003 0.000 0.292 259 G HA3 -0.106 3.855 3.960 0.003 0.000 0.292 259 G C 1.320 176.220 174.900 -0.000 0.000 1.203 259 G CA 0.472 45.550 45.100 -0.037 0.000 0.987 259 G HN 1.141 nan 8.290 nan 0.000 0.554 260 G N 1.133 109.930 108.800 -0.006 0.000 2.813 260 G HA2 0.518 4.480 3.960 0.003 0.000 0.209 260 G HA3 0.518 4.480 3.960 0.003 0.000 0.209 260 G C 1.001 175.899 174.900 -0.004 0.000 1.150 260 G CA 1.220 46.319 45.100 -0.001 0.000 0.785 260 G HN 1.480 nan 8.290 nan 0.000 0.535 261 G N -0.719 108.080 108.800 -0.001 0.000 2.616 261 G HA2 0.418 4.380 3.960 0.003 0.000 0.268 261 G HA3 0.418 4.380 3.960 0.003 0.000 0.268 261 G C 0.083 175.010 174.900 0.046 0.000 1.213 261 G CA -0.485 44.627 45.100 0.021 0.000 0.926 261 G HN 0.148 nan 8.290 nan 0.000 0.523 262 Q N -0.220 119.617 119.800 0.063 0.000 2.492 262 Q HA 0.132 4.474 4.340 0.003 0.000 0.238 262 Q C -2.035 174.066 176.000 0.169 0.000 1.045 262 Q CA -1.039 54.810 55.803 0.077 0.000 0.934 262 Q CB 0.261 29.043 28.738 0.074 0.000 1.276 262 Q HN 0.213 nan 8.270 nan 0.000 0.521 263 P HA 0.074 nan 4.420 nan 0.000 0.265 263 P C -0.517 177.056 177.300 0.455 0.000 1.187 263 P CA 0.407 63.708 63.100 0.334 0.000 0.766 263 P CB 0.435 32.355 31.700 0.367 0.000 0.820 264 G N 0.910 110.010 108.800 0.498 0.000 2.608 264 G HA2 0.556 4.518 3.960 0.003 0.000 0.291 264 G HA3 0.556 4.518 3.960 0.003 0.000 0.291 264 G C -2.473 172.291 174.900 -0.227 0.000 1.425 264 G CA -0.468 44.797 45.100 0.274 0.000 0.787 264 G HN 0.512 nan 8.290 nan 0.000 0.484 265 W N -0.009 120.564 121.300 -1.212 0.000 3.066 265 W HA 0.550 5.212 4.660 0.002 0.000 0.330 265 W C -1.568 174.477 176.519 -0.790 0.000 1.253 265 W CA -0.929 55.791 57.345 -1.042 0.000 1.187 265 W CB 2.295 30.839 29.460 -1.527 0.000 1.434 265 W HN 0.556 nan 8.180 nan 0.000 0.572 266 M N 3.982 123.173 119.600 -0.682 0.000 2.077 266 M HA 0.393 4.875 4.480 0.003 0.000 0.348 266 M C -1.277 175.052 176.300 0.049 0.000 1.252 266 M CA 0.255 55.414 55.300 -0.235 0.000 1.096 266 M CB -0.015 32.420 32.600 -0.275 0.000 1.568 266 M HN 0.166 nan 8.290 nan 0.000 0.456 267 L N 4.849 126.185 121.223 0.189 0.000 2.317 267 L HA 0.513 4.855 4.340 0.003 0.000 0.281 267 L C 0.101 177.082 176.870 0.185 0.000 1.024 267 L CA -1.034 53.945 54.840 0.231 0.000 0.810 267 L CB 1.466 43.675 42.059 0.251 0.000 1.240 267 L HN 0.573 nan 8.230 nan 0.000 0.427 268 K N 1.283 121.644 120.400 -0.066 0.000 2.382 268 K HA 0.297 4.619 4.320 0.003 0.000 0.275 268 K C -0.656 175.875 176.600 -0.114 0.000 1.009 268 K CA -0.338 55.666 56.287 -0.472 0.000 0.970 268 K CB 0.754 32.765 32.500 -0.815 0.000 0.934 268 K HN 0.546 nan 8.250 nan 0.000 0.479 269 C N 1.412 120.644 119.300 -0.113 0.000 2.710 269 C HA 0.324 4.786 4.460 0.003 0.000 0.367 269 C C 0.116 175.192 174.990 0.143 0.000 1.315 269 C CA -1.035 58.020 59.018 0.063 0.000 1.764 269 C CB 1.159 28.898 27.740 -0.003 0.000 2.182 269 C HN 0.791 nan 8.230 nan 0.000 0.491 270 K N 0.371 120.843 120.400 0.119 0.000 2.511 270 K HA 0.304 4.626 4.320 0.003 0.000 0.280 270 K C 1.049 177.676 176.600 0.044 0.000 1.008 270 K CA 1.541 57.885 56.287 0.094 0.000 1.050 270 K CB -0.278 32.255 32.500 0.055 0.000 0.889 270 K HN 1.191 nan 8.250 nan 0.000 0.484 271 G N 4.694 113.476 108.800 -0.029 0.000 2.157 271 G HA2 -0.203 3.759 3.960 0.003 0.000 0.248 271 G HA3 -0.203 3.759 3.960 0.003 0.000 0.248 271 G C 0.596 175.423 174.900 -0.122 0.000 0.979 271 G CA 0.421 45.460 45.100 -0.101 0.000 0.650 271 G HN 0.934 nan 8.290 nan 0.000 0.529 272 W N 0.546 121.780 121.300 -0.110 0.000 2.421 272 W HA 0.029 4.691 4.660 0.004 0.000 0.270 272 W C 1.168 177.670 176.519 -0.028 0.000 1.233 272 W CA 1.268 58.519 57.345 -0.156 0.000 1.226 272 W CB -0.567 28.661 29.460 -0.386 0.000 1.121 272 W HN 0.411 nan 8.180 nan 0.000 0.579 273 E N 1.035 120.713 120.200 -0.869 0.000 2.106 273 E HA -0.156 4.196 4.350 0.003 0.000 0.192 273 E C 2.318 178.760 176.600 -0.264 0.000 0.984 273 E CA 3.055 58.984 56.400 -0.784 0.000 0.806 273 E CB -0.412 28.735 29.700 -0.921 0.000 0.750 273 E HN 0.366 nan 8.360 nan 0.000 0.458 274 T N -2.679 111.762 114.554 -0.188 0.000 2.985 274 T HA 0.072 4.424 4.350 0.003 0.000 0.254 274 T C 0.106 174.801 174.700 -0.009 0.000 1.021 274 T CA -0.177 61.875 62.100 -0.080 0.000 0.957 274 T CB 0.323 69.140 68.868 -0.086 0.000 1.047 274 T HN -0.101 nan 8.240 nan 0.000 0.511 275 D N 0.899 121.313 120.400 0.024 0.000 2.471 275 D HA 0.648 5.290 4.640 0.003 0.000 0.245 275 D C 1.075 177.473 176.300 0.164 0.000 1.116 275 D CA -0.502 53.544 54.000 0.075 0.000 0.853 275 D CB 1.547 42.384 40.800 0.062 0.000 1.123 275 D HN 0.083 nan 8.370 nan 0.000 0.540 276 A N 3.557 126.471 122.820 0.157 0.000 2.070 276 A HA -0.101 4.221 4.320 0.003 0.000 0.220 276 A C 1.059 178.799 177.584 0.261 0.000 1.159 276 A CA 1.075 53.235 52.037 0.204 0.000 0.656 276 A CB 0.047 19.110 19.000 0.105 0.000 0.800 276 A HN 0.541 nan 8.150 nan 0.000 0.453 277 D N -1.052 119.482 120.400 0.223 0.000 2.462 277 D HA 0.134 4.776 4.640 0.003 0.000 0.221 277 D C 0.113 176.576 176.300 0.272 0.000 1.173 277 D CA 0.177 54.307 54.000 0.216 0.000 0.831 277 D CB 0.272 41.135 40.800 0.104 0.000 1.001 277 D HN 0.173 nan 8.370 nan 0.000 0.499 278 S N 0.725 116.602 115.700 0.295 0.000 4.087 278 S HA 0.225 4.697 4.470 0.003 0.000 0.213 278 S C -0.987 173.587 174.600 -0.043 0.000 1.415 278 S CA -0.258 58.001 58.200 0.098 0.000 0.893 278 S CB -0.630 62.597 63.200 0.044 0.000 1.529 278 S HN 0.021 nan 8.310 nan 0.000 0.457 279 Y N 0.222 120.535 120.300 0.022 0.000 2.597 279 Y HA 0.536 5.088 4.550 0.003 0.000 0.340 279 Y C -0.160 175.738 175.900 -0.003 0.000 1.097 279 Y CA -1.193 56.925 58.100 0.031 0.000 1.037 279 Y CB 1.693 40.171 38.460 0.030 0.000 1.305 279 Y HN 0.218 nan 8.280 nan 0.000 0.463 280 V N -1.279 118.750 119.914 0.191 0.000 2.960 280 V HA 0.589 4.711 4.120 0.003 0.000 0.315 280 V C -1.645 174.581 176.094 0.220 0.000 1.087 280 V CA -1.170 61.221 62.300 0.153 0.000 0.982 280 V CB 2.055 33.924 31.823 0.076 0.000 1.039 280 V HN 0.703 nan 8.190 nan 0.000 0.437 281 Y N 3.058 123.427 120.300 0.115 0.000 2.327 281 Y HA 0.665 5.217 4.550 0.003 0.000 0.336 281 Y C -0.829 175.204 175.900 0.221 0.000 1.035 281 Y CA -0.887 57.285 58.100 0.120 0.000 1.165 281 Y CB 1.479 39.959 38.460 0.034 0.000 1.181 281 Y HN 0.766 nan 8.280 nan 0.000 0.494 282 F N 4.750 124.534 119.950 -0.277 0.000 2.507 282 F HA 0.463 4.992 4.527 0.003 0.000 0.328 282 F C -0.679 175.153 175.800 0.054 0.000 1.136 282 F CA -0.449 57.566 58.000 0.025 0.000 0.930 282 F CB 1.254 40.371 39.000 0.194 0.000 1.166 282 F HN 0.356 nan 8.300 nan 0.000 0.436 283 T N 7.299 121.772 114.554 -0.135 0.000 2.795 283 T HA 0.487 4.839 4.350 0.003 0.000 0.282 283 T C 0.057 174.772 174.700 0.025 0.000 0.980 283 T CA -0.349 61.795 62.100 0.073 0.000 1.012 283 T CB 0.965 69.877 68.868 0.073 0.000 0.936 283 T HN 0.405 nan 8.240 nan 0.000 0.457 284 I N 3.187 123.915 120.570 0.262 0.000 2.395 284 I HA 0.364 4.536 4.170 0.003 0.000 0.282 284 I C 0.801 177.033 176.117 0.192 0.000 1.107 284 I CA -0.708 60.741 61.300 0.248 0.000 1.210 284 I CB 0.296 38.451 38.000 0.259 0.000 1.456 284 I HN 0.638 nan 8.210 nan 0.000 0.504 285 A N 3.762 126.662 122.820 0.133 0.000 2.425 285 A HA 0.508 4.830 4.320 0.003 0.000 0.249 285 A C 1.454 179.118 177.584 0.132 0.000 1.084 285 A CA 0.253 52.353 52.037 0.106 0.000 0.781 285 A CB 0.710 19.751 19.000 0.067 0.000 1.019 285 A HN 0.821 nan 8.150 nan 0.000 0.490 286 A N 2.231 125.108 122.820 0.095 0.000 2.019 286 A HA -0.149 4.173 4.320 0.003 0.000 0.219 286 A C 1.566 179.219 177.584 0.116 0.000 1.164 286 A CA 1.741 53.837 52.037 0.098 0.000 0.644 286 A CB -0.563 18.463 19.000 0.044 0.000 0.805 286 A HN 1.011 nan 8.150 nan 0.000 0.449 287 N N -1.079 117.679 118.700 0.097 0.000 2.383 287 N HA 0.083 4.825 4.740 0.003 0.000 0.192 287 N C 0.554 176.138 175.510 0.123 0.000 1.141 287 N CA 0.300 53.409 53.050 0.099 0.000 0.851 287 N CB -0.054 38.471 38.487 0.064 0.000 0.976 287 N HN 0.494 nan 8.380 nan 0.000 0.465 288 M N -1.294 118.402 119.600 0.160 0.000 2.502 288 M HA 0.168 4.649 4.480 0.003 0.000 0.351 288 M C 0.635 177.063 176.300 0.213 0.000 1.118 288 M CA -0.499 54.892 55.300 0.152 0.000 0.952 288 M CB 0.375 33.037 32.600 0.103 0.000 1.424 288 M HN 0.191 nan 8.290 nan 0.000 0.529 289 W N 3.152 124.490 121.300 0.065 0.000 2.358 289 W HA -0.062 4.600 4.660 0.005 0.000 0.303 289 W C -1.334 175.238 176.519 0.087 0.000 1.208 289 W CA 1.768 59.161 57.345 0.080 0.000 1.274 289 W CB -0.918 28.590 29.460 0.080 0.000 1.138 289 W HN 0.131 nan 8.180 nan 0.000 0.515 290 P HA -0.228 nan 4.420 nan 0.000 0.215 290 P C 1.277 178.526 177.300 -0.085 0.000 1.153 290 P CA 2.342 65.415 63.100 -0.046 0.000 0.853 290 P CB -0.219 31.517 31.700 0.059 0.000 0.788 291 Q N -0.806 118.988 119.800 -0.009 0.000 2.084 291 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 291 Q C 2.187 178.085 176.000 -0.168 0.000 0.978 291 Q CA 1.345 57.170 55.803 0.037 0.000 0.844 291 Q CB -0.949 27.863 28.738 0.123 0.000 0.898 291 Q HN 0.248 nan 8.270 nan 0.000 0.426 292 I N -0.467 119.970 120.570 -0.222 0.000 2.226 292 I HA -0.338 3.834 4.170 0.003 0.000 0.245 292 I C 2.059 177.911 176.117 -0.441 0.000 1.100 292 I CA 0.759 61.879 61.300 -0.300 0.000 1.374 292 I CB -0.240 37.650 38.000 -0.182 0.000 1.057 292 I HN 0.313 nan 8.210 nan 0.000 0.413 293 C N 0.596 119.547 119.300 -0.582 0.000 2.413 293 C HA -0.200 4.262 4.460 0.003 0.000 0.276 293 C C 2.461 177.279 174.990 -0.287 0.000 1.248 293 C CA 0.977 59.703 59.018 -0.487 0.000 1.742 293 C CB -1.067 26.376 27.740 -0.495 0.000 2.017 293 C HN 0.531 nan 8.230 nan 0.000 0.481 294 D N 0.074 120.353 120.400 -0.202 0.000 2.097 294 D HA -0.161 4.481 4.640 0.003 0.000 0.195 294 D C 2.020 178.243 176.300 -0.128 0.000 0.989 294 D CA 1.159 55.121 54.000 -0.064 0.000 0.827 294 D CB -0.607 40.278 40.800 0.141 0.000 0.966 294 D HN 0.500 nan 8.370 nan 0.000 0.456 295 M N 0.689 119.993 119.600 -0.494 0.000 2.149 295 M HA -0.121 4.361 4.480 0.003 0.000 0.261 295 M C 1.709 177.833 176.300 -0.294 0.000 1.064 295 M CA 1.502 56.368 55.300 -0.723 0.000 1.102 295 M CB 0.038 31.832 32.600 -1.344 0.000 1.369 295 M HN 0.085 nan 8.290 nan 0.000 0.408 296 I N -3.412 116.997 120.570 -0.269 0.000 3.928 296 I HA 0.152 4.323 4.170 0.003 0.000 0.335 296 I C -0.760 175.297 176.117 -0.100 0.000 1.325 296 I CA -0.160 61.039 61.300 -0.168 0.000 1.107 296 I CB -0.223 37.660 38.000 -0.195 0.000 1.014 296 I HN 0.144 nan 8.210 nan 0.000 0.400 297 D N 2.890 123.228 120.400 -0.103 0.000 2.705 297 D HA -0.129 4.513 4.640 0.003 0.000 0.240 297 D C -0.203 175.974 176.300 -0.205 0.000 1.137 297 D CA 0.642 54.583 54.000 -0.098 0.000 0.677 297 D CB -0.576 40.206 40.800 -0.030 0.000 1.049 297 D HN 0.516 nan 8.370 nan 0.000 0.427 298 K N 0.188 120.400 120.400 -0.312 0.000 2.877 298 K HA 0.176 4.498 4.320 0.003 0.000 0.176 298 K C -1.572 174.814 176.600 -0.355 0.000 1.075 298 K CA -1.303 54.661 56.287 -0.539 0.000 0.939 298 K CB 1.642 33.538 32.500 -1.007 0.000 1.237 298 K HN 0.104 nan 8.250 nan 0.000 0.607 299 P HA -0.219 nan 4.420 nan 0.000 0.218 299 P C 1.034 178.288 177.300 -0.077 0.000 1.148 299 P CA 1.241 64.270 63.100 -0.119 0.000 0.822 299 P CB 0.322 31.973 31.700 -0.082 0.000 0.784 300 E N -1.028 119.096 120.200 -0.128 0.000 2.265 300 E HA -0.185 4.167 4.350 0.003 0.000 0.196 300 E C 1.325 177.993 176.600 0.114 0.000 0.996 300 E CA 0.948 57.321 56.400 -0.044 0.000 0.832 300 E CB -1.034 28.606 29.700 -0.099 0.000 0.756 300 E HN 0.293 nan 8.360 nan 0.000 0.491 301 W N 1.764 122.976 121.300 -0.146 0.000 2.905 301 W HA 0.245 4.907 4.660 0.005 0.000 0.251 301 W C 1.896 178.561 176.519 0.242 0.000 1.305 301 W CA -0.385 56.920 57.345 -0.067 0.000 1.465 301 W CB -0.104 29.273 29.460 -0.137 0.000 1.122 301 W HN 0.093 nan 8.180 nan 0.000 0.659 302 K N 0.062 120.636 120.400 0.291 0.000 2.026 302 K HA -0.131 4.191 4.320 0.003 0.000 0.208 302 K C 0.823 177.593 176.600 0.283 0.000 1.048 302 K CA 1.561 58.006 56.287 0.263 0.000 0.929 302 K CB -0.089 32.477 32.500 0.110 0.000 0.713 302 K HN -0.030 nan 8.250 nan 0.000 0.439 303 D N 0.201 120.723 120.400 0.203 0.000 2.398 303 D HA -0.019 4.622 4.640 0.003 0.000 0.210 303 D C -0.299 176.088 176.300 0.145 0.000 1.094 303 D CA 0.169 54.259 54.000 0.150 0.000 0.839 303 D CB 0.255 41.115 40.800 0.101 0.000 0.963 303 D HN 0.073 nan 8.370 nan 0.000 0.506 304 D N 2.123 122.641 120.400 0.196 0.000 2.325 304 D HA 0.053 4.695 4.640 0.003 0.000 0.251 304 D C -1.383 175.000 176.300 0.139 0.000 1.196 304 D CA -1.988 52.122 54.000 0.183 0.000 0.866 304 D CB 1.966 42.929 40.800 0.272 0.000 1.101 304 D HN -0.070 nan 8.370 nan 0.000 0.476 305 P HA -0.104 nan 4.420 nan 0.000 0.225 305 P C 0.911 178.152 177.300 -0.099 0.000 1.148 305 P CA 0.537 63.626 63.100 -0.017 0.000 0.779 305 P CB 0.175 31.861 31.700 -0.023 0.000 0.780 306 A N -1.682 121.084 122.820 -0.090 0.000 2.121 306 A HA -0.129 4.193 4.320 0.003 0.000 0.218 306 A C 1.512 178.745 177.584 -0.585 0.000 1.154 306 A CA 1.147 53.008 52.037 -0.293 0.000 0.679 306 A CB -1.136 17.712 19.000 -0.254 0.000 0.795 306 A HN 0.196 nan 8.150 nan 0.000 0.458 307 Y N -1.207 118.891 120.300 -0.337 0.000 2.452 307 Y HA 0.072 4.625 4.550 0.005 0.000 0.262 307 Y C 1.658 177.075 175.900 -0.804 0.000 1.089 307 Y CA 0.270 58.048 58.100 -0.536 0.000 1.262 307 Y CB 0.286 38.544 38.460 -0.336 0.000 1.236 307 Y HN 0.502 nan 8.280 nan 0.000 0.512 308 N N 0.123 118.636 118.700 -0.312 0.000 2.280 308 N HA 0.035 4.777 4.740 0.003 0.000 0.192 308 N C -0.005 175.345 175.510 -0.266 0.000 1.109 308 N CA 0.553 53.406 53.050 -0.328 0.000 0.855 308 N CB -0.303 38.266 38.487 0.137 0.000 0.974 308 N HN 0.144 nan 8.380 nan 0.000 0.482 309 T N -4.715 109.664 114.554 -0.292 0.000 2.924 309 T HA 0.353 4.705 4.350 0.003 0.000 0.291 309 T C 0.479 175.039 174.700 -0.232 0.000 1.045 309 T CA -0.946 61.046 62.100 -0.181 0.000 1.015 309 T CB 0.911 69.721 68.868 -0.097 0.000 1.103 309 T HN -0.067 nan 8.240 nan 0.000 0.496 310 F N 1.720 121.537 119.950 -0.221 0.000 2.115 310 F HA -0.094 4.435 4.527 0.003 0.000 0.300 310 F C 1.956 177.633 175.800 -0.205 0.000 1.092 310 F CA 1.943 59.822 58.000 -0.202 0.000 1.245 310 F CB -0.377 38.551 39.000 -0.119 0.000 0.995 310 F HN 0.716 nan 8.300 nan 0.000 0.481 311 E N -0.009 120.034 120.200 -0.260 0.000 2.107 311 E HA -0.003 4.348 4.350 0.003 0.000 0.191 311 E C 2.501 178.875 176.600 -0.376 0.000 0.982 311 E CA 1.087 57.298 56.400 -0.316 0.000 0.809 311 E CB -0.990 28.649 29.700 -0.101 0.000 0.756 311 E HN 0.495 nan 8.360 nan 0.000 0.459 312 G N 0.555 109.145 108.800 -0.351 0.000 2.422 312 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 312 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 312 G C 1.469 176.058 174.900 -0.518 0.000 1.140 312 G CA 0.296 45.164 45.100 -0.386 0.000 0.775 312 G HN 0.107 nan 8.290 nan 0.000 0.545 313 R N -0.138 120.003 120.500 -0.598 0.000 2.275 313 R HA 0.128 4.470 4.340 0.003 0.000 0.199 313 R C 2.430 178.379 176.300 -0.586 0.000 0.989 313 R CA 0.144 55.855 56.100 -0.648 0.000 1.016 313 R CB -0.108 29.794 30.300 -0.663 0.000 0.918 313 R HN 0.272 nan 8.270 nan 0.000 0.473 314 V N 2.609 122.156 119.914 -0.611 0.000 2.324 314 V HA -0.272 3.850 4.120 0.003 0.000 0.250 314 V C 1.799 177.676 176.094 -0.362 0.000 1.060 314 V CA 2.301 64.292 62.300 -0.515 0.000 1.042 314 V CB -0.528 31.013 31.823 -0.471 0.000 0.650 314 V HN 0.471 nan 8.190 nan 0.000 0.450 315 D N 0.580 120.776 120.400 -0.341 0.000 2.363 315 D HA -0.121 4.521 4.640 0.003 0.000 0.226 315 D C 1.199 177.331 176.300 -0.281 0.000 1.020 315 D CA 0.800 54.638 54.000 -0.270 0.000 0.892 315 D CB -0.280 40.380 40.800 -0.234 0.000 0.900 315 D HN 0.731 nan 8.370 nan 0.000 0.531 316 K N -1.203 118.985 120.400 -0.354 0.000 2.614 316 K HA 0.131 4.453 4.320 0.003 0.000 0.190 316 K C 0.957 177.339 176.600 -0.363 0.000 1.255 316 K CA -0.472 55.608 56.287 -0.345 0.000 1.099 316 K CB -0.388 31.850 32.500 -0.436 0.000 1.023 316 K HN -0.051 nan 8.250 nan 0.000 0.576 317 L N 1.236 122.226 121.223 -0.387 0.000 2.046 317 L HA 0.037 4.378 4.340 0.003 0.000 0.208 317 L C 1.897 178.558 176.870 -0.347 0.000 1.077 317 L CA 1.777 56.374 54.840 -0.406 0.000 0.747 317 L CB -0.295 41.564 42.059 -0.334 0.000 0.896 317 L HN 0.301 nan 8.230 nan 0.000 0.432 318 M N -0.967 118.408 119.600 -0.374 0.000 2.213 318 M HA -0.152 4.330 4.480 0.003 0.000 0.263 318 M C 1.807 178.012 176.300 -0.158 0.000 1.062 318 M CA 1.215 56.271 55.300 -0.408 0.000 1.105 318 M CB -1.458 30.518 32.600 -1.040 0.000 1.385 318 M HN 0.218 nan 8.290 nan 0.000 0.417 319 D N 0.504 120.831 120.400 -0.121 0.000 2.144 319 D HA -0.028 4.614 4.640 0.003 0.000 0.200 319 D C 2.167 178.505 176.300 0.063 0.000 0.978 319 D CA 0.949 54.950 54.000 0.001 0.000 0.833 319 D CB -0.164 40.626 40.800 -0.015 0.000 0.961 319 D HN 0.348 nan 8.370 nan 0.000 0.470 320 I N -0.116 120.430 120.570 -0.040 0.000 2.252 320 I HA -0.241 3.930 4.170 0.003 0.000 0.245 320 I C 1.871 178.032 176.117 0.073 0.000 1.102 320 I CA 0.695 62.022 61.300 0.044 0.000 1.385 320 I CB -0.141 37.778 38.000 -0.136 0.000 1.064 320 I HN -0.103 nan 8.210 nan 0.000 0.414 321 F N 0.892 120.843 119.950 0.000 0.000 2.171 321 F HA -0.239 4.290 4.527 0.002 0.000 0.300 321 F C 2.993 178.755 175.800 -0.063 0.000 1.090 321 F CA 1.658 59.626 58.000 -0.053 0.000 1.293 321 F CB -0.992 37.925 39.000 -0.139 0.000 1.013 321 F HN 0.124 nan 8.300 nan 0.000 0.486 322 S N -0.387 115.414 115.700 0.169 0.000 2.402 322 S HA -0.229 4.242 4.470 0.003 0.000 0.229 322 S C 2.049 176.705 174.600 0.092 0.000 1.021 322 S CA 0.805 59.073 58.200 0.112 0.000 0.974 322 S CB -1.049 62.227 63.200 0.127 0.000 0.800 322 S HN 0.311 nan 8.310 nan 0.000 0.484 323 F N 1.985 121.946 119.950 0.018 0.000 2.163 323 F HA 0.244 4.773 4.527 0.003 0.000 0.297 323 F C 1.808 177.533 175.800 -0.125 0.000 1.094 323 F CA 0.793 58.794 58.000 0.001 0.000 1.290 323 F CB -0.370 38.707 39.000 0.127 0.000 1.017 323 F HN 0.178 nan 8.300 nan 0.000 0.483 324 I N 0.363 120.779 120.570 -0.257 0.000 2.226 324 I HA -0.305 3.867 4.170 0.003 0.000 0.245 324 I C 2.470 178.014 176.117 -0.956 0.000 1.100 324 I CA 1.838 62.761 61.300 -0.629 0.000 1.374 324 I CB -0.638 37.011 38.000 -0.585 0.000 1.057 324 I HN 0.222 nan 8.210 nan 0.000 0.413 325 E N 0.719 120.541 120.200 -0.630 0.000 2.130 325 E HA -0.292 4.060 4.350 0.003 0.000 0.196 325 E C 2.097 178.427 176.600 -0.451 0.000 0.998 325 E CA 2.178 58.251 56.400 -0.545 0.000 0.806 325 E CB -0.020 29.562 29.700 -0.197 0.000 0.738 325 E HN 0.619 nan 8.360 nan 0.000 0.459 326 T N -0.815 113.504 114.554 -0.392 0.000 2.849 326 T HA -0.115 4.237 4.350 0.003 0.000 0.270 326 T C 1.563 176.108 174.700 -0.259 0.000 1.066 326 T CA 0.870 62.806 62.100 -0.274 0.000 1.130 326 T CB -0.106 68.606 68.868 -0.260 0.000 0.864 326 T HN 0.002 nan 8.240 nan 0.000 0.481 327 K N 0.462 120.613 120.400 -0.414 0.000 2.439 327 K HA 0.114 4.436 4.320 0.003 0.000 0.197 327 K C 0.878 177.648 176.600 0.283 0.000 1.041 327 K CA 0.420 56.638 56.287 -0.114 0.000 0.970 327 K CB -0.257 32.178 32.500 -0.109 0.000 0.773 327 K HN 0.486 nan 8.250 nan 0.000 0.479 328 F N -0.071 119.902 119.950 0.038 0.000 2.695 328 F HA 0.308 4.837 4.527 0.003 0.000 0.303 328 F C 1.905 177.734 175.800 0.049 0.000 1.091 328 F CA -1.162 56.883 58.000 0.076 0.000 1.300 328 F CB -0.934 38.089 39.000 0.039 0.000 1.071 328 F HN -0.129 nan 8.300 nan 0.000 0.578 329 A N -0.117 122.812 122.820 0.182 0.000 2.024 329 A HA -0.165 4.156 4.320 0.003 0.000 0.220 329 A C 1.448 179.106 177.584 0.124 0.000 1.164 329 A CA 2.028 54.154 52.037 0.147 0.000 0.643 329 A CB -0.436 18.625 19.000 0.101 0.000 0.806 329 A HN 0.179 nan 8.150 nan 0.000 0.451 330 D N -0.848 119.613 120.400 0.101 0.000 2.440 330 D HA 0.192 4.834 4.640 0.003 0.000 0.216 330 D C -0.228 176.101 176.300 0.048 0.000 1.150 330 D CA 0.266 54.300 54.000 0.057 0.000 0.832 330 D CB 0.415 41.230 40.800 0.025 0.000 0.992 330 D HN 0.439 nan 8.370 nan 0.000 0.502 331 K N 1.177 121.624 120.400 0.079 0.000 2.316 331 K HA 0.276 4.598 4.320 0.003 0.000 0.251 331 K C -0.564 176.064 176.600 0.046 0.000 0.934 331 K CA -0.906 55.413 56.287 0.053 0.000 0.802 331 K CB 2.184 34.720 32.500 0.059 0.000 1.171 331 K HN -0.111 nan 8.250 nan 0.000 0.426 332 D N 0.918 121.338 120.400 0.033 0.000 2.398 332 D HA 0.058 4.700 4.640 0.003 0.000 0.247 332 D C 0.588 176.847 176.300 -0.068 0.000 1.227 332 D CA -0.406 53.597 54.000 0.006 0.000 0.980 332 D CB 0.764 41.596 40.800 0.053 0.000 1.106 332 D HN 0.291 nan 8.370 nan 0.000 0.493 333 K N -0.462 119.818 120.400 -0.201 0.000 2.052 333 K HA -0.214 4.108 4.320 0.003 0.000 0.215 333 K C 1.801 178.204 176.600 -0.328 0.000 1.053 333 K CA 2.055 58.124 56.287 -0.364 0.000 0.934 333 K CB -0.478 31.552 32.500 -0.784 0.000 0.717 333 K HN 0.445 nan 8.250 nan 0.000 0.450 334 F N 0.878 120.846 119.950 0.029 0.000 2.163 334 F HA -0.077 4.452 4.527 0.004 0.000 0.297 334 F C 2.195 178.016 175.800 0.036 0.000 1.094 334 F CA 0.891 58.910 58.000 0.032 0.000 1.290 334 F CB -0.196 38.822 39.000 0.031 0.000 1.017 334 F HN 0.061 nan 8.300 nan 0.000 0.483 335 E N 0.289 120.594 120.200 0.176 0.000 2.110 335 E HA -0.154 4.198 4.350 0.003 0.000 0.193 335 E C 2.323 179.000 176.600 0.129 0.000 0.988 335 E CA 1.364 57.838 56.400 0.123 0.000 0.804 335 E CB -0.338 29.404 29.700 0.070 0.000 0.745 335 E HN 0.217 nan 8.360 nan 0.000 0.458 336 V N 1.108 121.042 119.914 0.034 0.000 2.358 336 V HA -0.215 3.907 4.120 0.003 0.000 0.246 336 V C 2.286 178.389 176.094 0.015 0.000 1.047 336 V CA 2.003 64.265 62.300 -0.063 0.000 1.035 336 V CB -0.585 30.933 31.823 -0.508 0.000 0.658 336 V HN 0.314 nan 8.190 nan 0.000 0.452 337 T N -0.462 114.111 114.554 0.031 0.000 2.746 337 T HA -0.184 4.168 4.350 0.003 0.000 0.267 337 T C 1.835 176.619 174.700 0.141 0.000 1.039 337 T CA 1.528 63.678 62.100 0.083 0.000 1.142 337 T CB -0.188 68.741 68.868 0.101 0.000 0.866 337 T HN 0.561 nan 8.240 nan 0.000 0.444 338 E N -0.363 119.942 120.200 0.175 0.000 2.047 338 E HA -0.132 4.220 4.350 0.003 0.000 0.191 338 E C 2.005 178.764 176.600 0.265 0.000 0.987 338 E CA 0.899 57.409 56.400 0.184 0.000 0.799 338 E CB -0.187 29.609 29.700 0.160 0.000 0.752 338 E HN 0.518 nan 8.360 nan 0.000 0.449 339 W N 1.852 123.202 121.300 0.082 0.000 2.333 339 W HA -0.189 4.473 4.660 0.004 0.000 0.316 339 W C 2.386 179.048 176.519 0.239 0.000 1.215 339 W CA 1.987 59.417 57.345 0.142 0.000 1.278 339 W CB -0.831 28.696 29.460 0.111 0.000 1.154 339 W HN 0.017 nan 8.180 nan 0.000 0.486 340 A N 0.503 123.443 122.820 0.199 0.000 1.933 340 A HA -0.024 4.298 4.320 0.003 0.000 0.218 340 A C 2.188 179.868 177.584 0.161 0.000 1.175 340 A CA 2.872 54.972 52.037 0.106 0.000 0.628 340 A CB -1.473 17.570 19.000 0.071 0.000 0.814 340 A HN 0.403 nan 8.150 nan 0.000 0.444 341 A N -0.553 122.353 122.820 0.144 0.000 1.948 341 A HA -0.269 4.053 4.320 0.003 0.000 0.220 341 A C 2.066 179.708 177.584 0.096 0.000 1.177 341 A CA 1.749 53.849 52.037 0.106 0.000 0.636 341 A CB -0.627 18.431 19.000 0.096 0.000 0.815 341 A HN 0.686 nan 8.150 nan 0.000 0.449 342 Q N -1.940 117.931 119.800 0.118 0.000 2.181 342 Q HA -0.198 4.144 4.340 0.003 0.000 0.205 342 Q C 1.319 177.232 176.000 -0.146 0.000 0.980 342 Q CA 1.722 57.520 55.803 -0.007 0.000 0.862 342 Q CB -0.257 28.471 28.738 -0.017 0.000 0.905 342 Q HN 0.913 nan 8.270 nan 0.000 0.429 343 Y N -1.137 119.177 120.300 0.023 0.000 2.482 343 Y HA 0.178 4.731 4.550 0.004 0.000 0.270 343 Y C 1.539 177.434 175.900 -0.008 0.000 1.152 343 Y CA 0.386 58.486 58.100 -0.001 0.000 1.292 343 Y CB 0.716 39.154 38.460 -0.037 0.000 1.070 343 Y HN 0.192 nan 8.280 nan 0.000 0.528 344 G N 1.065 109.927 108.800 0.103 0.000 2.143 344 G HA2 -0.308 3.654 3.960 0.003 0.000 0.248 344 G HA3 -0.308 3.654 3.960 0.003 0.000 0.248 344 G C 0.037 174.959 174.900 0.036 0.000 0.991 344 G CA 0.013 45.148 45.100 0.059 0.000 0.689 344 G HN 0.319 nan 8.290 nan 0.000 0.522 345 I N 1.807 122.391 120.570 0.022 0.000 2.396 345 I HA 0.248 4.420 4.170 0.003 0.000 0.289 345 I C -1.782 174.273 176.117 -0.104 0.000 1.056 345 I CA -2.171 59.077 61.300 -0.087 0.000 1.365 345 I CB 1.116 38.990 38.000 -0.209 0.000 1.407 345 I HN -0.139 nan 8.210 nan 0.000 0.509 346 P HA 0.025 nan 4.420 nan 0.000 0.265 346 P C -0.821 176.438 177.300 -0.067 0.000 1.222 346 P CA -0.031 63.044 63.100 -0.042 0.000 0.767 346 P CB 0.298 31.995 31.700 -0.005 0.000 0.801 347 C N 3.713 123.011 119.300 -0.004 0.000 3.113 347 C HA 0.822 5.284 4.460 0.003 0.000 0.376 347 C C -0.495 174.544 174.990 0.081 0.000 1.077 347 C CA 0.116 59.157 59.018 0.040 0.000 1.253 347 C CB 0.989 28.726 27.740 -0.004 0.000 1.637 347 C HN 0.717 nan 8.230 nan 0.000 0.535 348 G N 4.884 113.753 108.800 0.116 0.000 2.677 348 G HA2 0.795 4.757 3.960 0.003 0.000 0.291 348 G HA3 0.795 4.757 3.960 0.003 0.000 0.291 348 G C -3.457 171.489 174.900 0.077 0.000 1.435 348 G CA -0.731 44.423 45.100 0.091 0.000 0.826 348 G HN 0.622 nan 8.290 nan 0.000 0.491 349 P HA 0.343 nan 4.420 nan 0.000 0.277 349 P C -0.128 177.178 177.300 0.009 0.000 1.240 349 P CA -0.341 62.730 63.100 -0.049 0.000 0.798 349 P CB 1.811 33.386 31.700 -0.209 0.000 0.979 350 V N 4.273 124.197 119.914 0.017 0.000 2.415 350 V HA 0.064 4.186 4.120 0.003 0.000 0.267 350 V C 0.952 177.057 176.094 0.018 0.000 1.042 350 V CA 0.155 62.472 62.300 0.029 0.000 1.000 350 V CB -0.275 31.579 31.823 0.052 0.000 1.015 350 V HN 0.482 nan 8.190 nan 0.000 0.478 351 M N 4.683 124.304 119.600 0.035 0.000 2.162 351 M HA 0.254 4.735 4.480 0.003 0.000 0.356 351 M C 0.622 176.948 176.300 0.044 0.000 1.303 351 M CA 0.275 55.614 55.300 0.065 0.000 1.116 351 M CB 1.201 33.847 32.600 0.077 0.000 1.632 351 M HN 0.762 nan 8.290 nan 0.000 0.469 352 S N 3.393 119.128 115.700 0.058 0.000 2.603 352 S HA 0.279 4.751 4.470 0.003 0.000 0.268 352 S C 1.272 175.880 174.600 0.013 0.000 1.317 352 S CA -0.700 57.523 58.200 0.037 0.000 1.012 352 S CB 0.996 64.228 63.200 0.053 0.000 0.926 352 S HN 0.634 nan 8.310 nan 0.000 0.539 353 M N 1.319 120.916 119.600 -0.006 0.000 2.159 353 M HA -0.061 4.421 4.480 0.003 0.000 0.263 353 M C 2.078 178.334 176.300 -0.073 0.000 1.063 353 M CA 1.756 57.035 55.300 -0.034 0.000 1.110 353 M CB -1.760 30.823 32.600 -0.030 0.000 1.374 353 M HN 0.938 nan 8.290 nan 0.000 0.411 354 K N 0.699 121.069 120.400 -0.050 0.000 2.032 354 K HA -0.201 4.121 4.320 0.003 0.000 0.209 354 K C 1.823 178.359 176.600 -0.106 0.000 1.048 354 K CA 1.825 58.063 56.287 -0.082 0.000 0.927 354 K CB -0.008 32.506 32.500 0.024 0.000 0.712 354 K HN 0.378 nan 8.250 nan 0.000 0.441 355 E N 0.073 120.271 120.200 -0.002 0.000 2.085 355 E HA -0.195 4.157 4.350 0.003 0.000 0.194 355 E C 1.914 178.506 176.600 -0.012 0.000 0.994 355 E CA 0.984 57.408 56.400 0.040 0.000 0.801 355 E CB 0.015 29.794 29.700 0.131 0.000 0.743 355 E HN 0.165 nan 8.360 nan 0.000 0.453 356 L N 0.357 121.555 121.223 -0.041 0.000 2.109 356 L HA -0.049 4.293 4.340 0.003 0.000 0.207 356 L C 2.286 179.089 176.870 -0.112 0.000 1.086 356 L CA 1.539 56.349 54.840 -0.052 0.000 0.760 356 L CB -1.203 40.832 42.059 -0.040 0.000 0.910 356 L HN 0.062 nan 8.230 nan 0.000 0.437 357 A N -1.444 121.233 122.820 -0.238 0.000 2.019 357 A HA -0.178 4.144 4.320 0.003 0.000 0.219 357 A C 1.535 178.915 177.584 -0.340 0.000 1.164 357 A CA 1.412 53.232 52.037 -0.362 0.000 0.644 357 A CB -0.539 18.117 19.000 -0.573 0.000 0.805 357 A HN 0.565 nan 8.150 nan 0.000 0.449 358 H N -1.248 117.825 119.070 0.004 0.000 2.674 358 H HA 0.184 4.742 4.556 0.003 0.000 0.274 358 H C -0.741 174.579 175.328 -0.013 0.000 1.121 358 H CA -0.773 55.273 56.048 -0.004 0.000 1.132 358 H CB -0.411 29.351 29.762 0.000 0.000 1.606 358 H HN 0.527 nan 8.280 nan 0.000 0.558 359 D N 2.863 123.290 120.400 0.044 0.000 2.401 359 D HA 0.024 4.666 4.640 0.003 0.000 0.254 359 D C -1.297 175.009 176.300 0.009 0.000 1.192 359 D CA -1.398 52.612 54.000 0.017 0.000 0.885 359 D CB 1.751 42.552 40.800 0.001 0.000 1.147 359 D HN 0.015 nan 8.370 nan 0.000 0.478 360 P HA -0.126 nan 4.420 nan 0.000 0.216 360 P C 1.205 178.495 177.300 -0.017 0.000 1.153 360 P CA 0.775 63.869 63.100 -0.010 0.000 0.848 360 P CB 0.187 31.876 31.700 -0.019 0.000 0.787 361 S N -0.177 115.511 115.700 -0.020 0.000 2.359 361 S HA -0.128 4.344 4.470 0.003 0.000 0.224 361 S C 1.905 176.491 174.600 -0.023 0.000 1.035 361 S CA 1.216 59.403 58.200 -0.021 0.000 1.018 361 S CB -1.207 61.982 63.200 -0.017 0.000 0.876 361 S HN 0.122 nan 8.310 nan 0.000 0.448 362 L N 0.957 122.167 121.223 -0.022 0.000 2.141 362 L HA -0.138 4.204 4.340 0.003 0.000 0.209 362 L C 2.715 179.563 176.870 -0.037 0.000 1.094 362 L CA 1.093 55.915 54.840 -0.031 0.000 0.763 362 L CB -0.452 41.589 42.059 -0.030 0.000 0.908 362 L HN 0.344 nan 8.230 nan 0.000 0.437 363 Q N -0.094 119.688 119.800 -0.030 0.000 2.079 363 Q HA -0.229 4.113 4.340 0.003 0.000 0.200 363 Q C 2.260 178.236 176.000 -0.040 0.000 0.974 363 Q CA 1.419 57.202 55.803 -0.034 0.000 0.840 363 Q CB -0.016 28.710 28.738 -0.020 0.000 0.898 363 Q HN 0.312 nan 8.270 nan 0.000 0.430 364 K N 0.569 120.949 120.400 -0.034 0.000 2.063 364 K HA -0.147 4.175 4.320 0.003 0.000 0.208 364 K C 1.778 178.353 176.600 -0.041 0.000 1.048 364 K CA 1.681 57.947 56.287 -0.035 0.000 0.928 364 K CB 0.008 32.491 32.500 -0.028 0.000 0.713 364 K HN 0.267 nan 8.250 nan 0.000 0.442 365 V N -2.806 117.082 119.914 -0.043 0.000 3.623 365 V HA 0.299 4.421 4.120 0.003 0.000 0.271 365 V C 0.883 176.940 176.094 -0.062 0.000 1.248 365 V CA 0.637 62.909 62.300 -0.047 0.000 1.156 365 V CB -0.262 31.536 31.823 -0.042 0.000 0.870 365 V HN 0.455 nan 8.190 nan 0.000 0.453 366 G N -0.070 108.689 108.800 -0.068 0.000 2.137 366 G HA2 -0.261 3.701 3.960 0.003 0.000 0.237 366 G HA3 -0.261 3.701 3.960 0.003 0.000 0.237 366 G C 0.446 175.292 174.900 -0.090 0.000 1.002 366 G CA 0.651 45.698 45.100 -0.087 0.000 0.702 366 G HN 0.526 nan 8.290 nan 0.000 0.515 367 T N -0.858 113.651 114.554 -0.076 0.000 3.010 367 T HA 0.279 4.631 4.350 0.003 0.000 0.252 367 T C 1.130 175.788 174.700 -0.070 0.000 1.047 367 T CA 1.077 63.132 62.100 -0.075 0.000 1.140 367 T CB 0.459 69.285 68.868 -0.069 0.000 0.885 367 T HN 0.273 nan 8.240 nan 0.000 0.464 368 V N 2.839 122.715 119.914 -0.064 0.000 2.370 368 V HA 0.483 4.605 4.120 0.003 0.000 0.279 368 V C -0.562 175.488 176.094 -0.074 0.000 1.029 368 V CA -0.562 61.700 62.300 -0.063 0.000 0.870 368 V CB 1.492 33.285 31.823 -0.049 0.000 0.984 368 V HN 0.049 nan 8.190 nan 0.000 0.451 369 V N 4.303 124.159 119.914 -0.096 0.000 2.604 369 V HA 0.392 4.514 4.120 0.003 0.000 0.305 369 V C 0.001 176.012 176.094 -0.138 0.000 1.043 369 V CA -0.825 61.403 62.300 -0.121 0.000 0.888 369 V CB 2.029 33.753 31.823 -0.166 0.000 0.995 369 V HN 0.919 nan 8.190 nan 0.000 0.429 370 E N 3.118 123.249 120.200 -0.116 0.000 2.180 370 E HA 0.355 4.707 4.350 0.003 0.000 0.283 370 E C -0.915 175.589 176.600 -0.159 0.000 1.061 370 E CA -0.358 55.969 56.400 -0.122 0.000 0.861 370 E CB 1.218 30.880 29.700 -0.064 0.000 1.056 370 E HN 0.524 nan 8.360 nan 0.000 0.407 371 V N 5.254 125.011 119.914 -0.260 0.000 2.530 371 V HA 0.059 4.181 4.120 0.003 0.000 0.282 371 V C 0.175 176.231 176.094 -0.064 0.000 1.048 371 V CA -0.652 61.519 62.300 -0.215 0.000 0.997 371 V CB 1.389 32.974 31.823 -0.397 0.000 0.987 371 V HN 0.473 nan 8.190 nan 0.000 0.477 372 V N 4.525 124.429 119.914 -0.017 0.000 2.415 372 V HA 0.220 4.342 4.120 0.003 0.000 0.267 372 V C 0.102 176.241 176.094 0.075 0.000 1.042 372 V CA 0.130 62.446 62.300 0.027 0.000 1.000 372 V CB 0.872 32.701 31.823 0.011 0.000 1.015 372 V HN 0.926 nan 8.190 nan 0.000 0.478 373 D N 3.845 124.310 120.400 0.108 0.000 2.389 373 D HA 0.299 4.941 4.640 0.003 0.000 0.256 373 D C 0.664 177.017 176.300 0.088 0.000 1.239 373 D CA -0.484 53.591 54.000 0.126 0.000 0.925 373 D CB 1.675 42.595 40.800 0.199 0.000 1.145 373 D HN 0.597 nan 8.370 nan 0.000 0.542 374 E N 2.200 122.440 120.200 0.066 0.000 2.435 374 E HA 0.107 4.459 4.350 0.003 0.000 0.195 374 E C 1.617 178.244 176.600 0.044 0.000 1.029 374 E CA 0.366 56.795 56.400 0.049 0.000 0.865 374 E CB 0.515 30.238 29.700 0.038 0.000 0.833 374 E HN 0.525 nan 8.360 nan 0.000 0.510 375 I N 0.520 121.120 120.570 0.050 0.000 2.339 375 I HA -0.077 4.095 4.170 0.003 0.000 0.245 375 I C 1.978 178.119 176.117 0.040 0.000 1.096 375 I CA 0.907 62.232 61.300 0.041 0.000 1.408 375 I CB 0.049 38.075 38.000 0.042 0.000 1.092 375 I HN -0.028 nan 8.210 nan 0.000 0.423 376 R N 0.786 121.316 120.500 0.050 0.000 2.334 376 R HA 0.348 4.690 4.340 0.003 0.000 0.212 376 R C 0.394 176.724 176.300 0.050 0.000 0.897 376 R CA 0.434 56.560 56.100 0.043 0.000 1.056 376 R CB 0.617 30.936 30.300 0.032 0.000 1.046 376 R HN 0.366 nan 8.270 nan 0.000 0.513 377 G N 1.916 110.754 108.800 0.063 0.000 2.719 377 G HA2 -0.204 3.758 3.960 0.003 0.000 0.686 377 G HA3 -0.204 3.758 3.960 0.003 0.000 0.686 377 G C -1.010 173.961 174.900 0.119 0.000 1.201 377 G CA -1.028 44.117 45.100 0.074 0.000 0.768 377 G HN 0.139 nan 8.290 nan 0.000 0.629 378 N N 0.851 119.620 118.700 0.115 0.000 2.416 378 N HA 0.494 5.236 4.740 0.003 0.000 0.246 378 N C 0.562 176.204 175.510 0.220 0.000 1.260 378 N CA 1.070 54.209 53.050 0.148 0.000 0.897 378 N CB 0.454 38.983 38.487 0.070 0.000 1.110 378 N HN 1.044 nan 8.380 nan 0.000 0.439 379 H N -2.312 116.782 119.070 0.039 0.000 3.008 379 H HA 0.603 5.161 4.556 0.003 0.000 0.354 379 H C -1.064 174.283 175.328 0.032 0.000 1.252 379 H CA -1.087 54.987 56.048 0.044 0.000 1.117 379 H CB 0.670 30.466 29.762 0.058 0.000 1.857 379 H HN 0.217 nan 8.280 nan 0.000 0.547 380 L N 1.110 122.318 121.223 -0.024 0.000 2.399 380 L HA 0.547 4.889 4.340 0.003 0.000 0.266 380 L C 0.338 177.141 176.870 -0.112 0.000 1.114 380 L CA -0.440 54.341 54.840 -0.098 0.000 0.804 380 L CB 1.674 43.727 42.059 -0.010 0.000 1.146 380 L HN 0.825 nan 8.230 nan 0.000 0.451 381 T N 0.548 115.019 114.554 -0.138 0.000 2.812 381 T HA 0.523 4.875 4.350 0.003 0.000 0.294 381 T C -1.085 173.578 174.700 -0.062 0.000 1.159 381 T CA -0.404 61.653 62.100 -0.072 0.000 1.008 381 T CB 1.853 70.686 68.868 -0.059 0.000 1.289 381 T HN 0.187 nan 8.240 nan 0.000 0.514 382 V N 2.625 122.511 119.914 -0.046 0.000 2.465 382 V HA 0.616 4.738 4.120 0.003 0.000 0.279 382 V C 1.286 177.408 176.094 0.047 0.000 1.045 382 V CA 0.061 62.340 62.300 -0.036 0.000 0.938 382 V CB 0.932 32.716 31.823 -0.064 0.000 0.986 382 V HN 1.030 nan 8.190 nan 0.000 0.467 383 G N 2.831 111.634 108.800 0.006 0.000 2.531 383 G HA2 0.563 4.524 3.960 0.003 0.000 0.253 383 G HA3 0.563 4.524 3.960 0.003 0.000 0.253 383 G C 0.075 175.036 174.900 0.101 0.000 1.439 383 G CA -0.190 44.930 45.100 0.033 0.000 1.056 383 G HN 1.056 nan 8.290 nan 0.000 0.555 384 A N 0.702 123.576 122.820 0.090 0.000 2.444 384 A HA 0.496 4.818 4.320 0.003 0.000 0.273 384 A C -1.020 176.410 177.584 -0.257 0.000 1.136 384 A CA -0.905 51.132 52.037 0.000 0.000 0.799 384 A CB 0.470 19.617 19.000 0.244 0.000 1.081 384 A HN 0.377 nan 8.150 nan 0.000 0.509 385 P HA 0.028 nan 4.420 nan 0.000 0.241 385 P C -0.343 176.698 177.300 -0.431 0.000 1.191 385 P CA 0.574 63.390 63.100 -0.474 0.000 0.771 385 P CB -0.141 31.285 31.700 -0.456 0.000 0.929 386 F N 0.507 120.473 119.950 0.026 0.000 2.415 386 F HA 0.529 5.058 4.527 0.003 0.000 0.348 386 F C 0.622 176.348 175.800 -0.124 0.000 1.119 386 F CA -1.450 56.485 58.000 -0.109 0.000 1.069 386 F CB 0.753 39.663 39.000 -0.150 0.000 1.124 386 F HN -0.432 nan 8.300 nan 0.000 0.472 387 K N 4.065 124.415 120.400 -0.084 0.000 2.235 387 K HA 0.511 4.833 4.320 0.003 0.000 0.266 387 K C -1.311 175.203 176.600 -0.144 0.000 0.980 387 K CA -0.538 55.727 56.287 -0.036 0.000 0.849 387 K CB 1.641 34.118 32.500 -0.039 0.000 1.098 387 K HN 0.481 nan 8.250 nan 0.000 0.445 388 F N 0.042 120.019 119.950 0.045 0.000 2.492 388 F HA 0.155 4.684 4.527 0.003 0.000 0.327 388 F C 1.797 177.622 175.800 0.042 0.000 1.079 388 F CA -0.786 57.270 58.000 0.092 0.000 0.967 388 F CB 1.613 40.758 39.000 0.243 0.000 1.169 388 F HN 0.539 nan 8.300 nan 0.000 0.472 389 S N 0.277 116.118 115.700 0.236 0.000 2.428 389 S HA 0.040 4.512 4.470 0.003 0.000 0.230 389 S C 1.279 175.960 174.600 0.135 0.000 1.014 389 S CA 0.797 59.078 58.200 0.135 0.000 0.957 389 S CB -0.380 62.879 63.200 0.098 0.000 0.784 389 S HN 0.863 nan 8.310 nan 0.000 0.499 390 G N 0.515 109.430 108.800 0.192 0.000 4.637 390 G HA2 0.524 4.486 3.960 0.003 0.000 0.294 390 G HA3 0.524 4.486 3.960 0.003 0.000 0.294 390 G C -0.739 174.290 174.900 0.215 0.000 1.215 390 G CA -0.547 44.645 45.100 0.153 0.000 0.943 390 G HN 0.484 nan 8.290 nan 0.000 0.572 391 F N 0.166 120.138 119.950 0.038 0.000 2.660 391 F HA 0.508 5.037 4.527 0.003 0.000 0.320 391 F C -2.090 173.719 175.800 0.014 0.000 1.099 391 F CA -1.048 56.930 58.000 -0.037 0.000 1.061 391 F CB 1.202 40.083 39.000 -0.199 0.000 1.300 391 F HN -0.014 nan 8.300 nan 0.000 0.479 392 Q N 5.901 125.370 119.800 -0.553 0.000 2.340 392 Q HA 0.477 4.819 4.340 0.003 0.000 0.268 392 Q C -2.792 172.894 176.000 -0.524 0.000 1.031 392 Q CA -1.974 53.462 55.803 -0.612 0.000 0.804 392 Q CB 2.435 31.034 28.738 -0.231 0.000 1.286 392 Q HN 0.406 nan 8.270 nan 0.000 0.448 393 P HA 0.112 nan 4.420 nan 0.000 0.271 393 P C -0.891 176.333 177.300 -0.128 0.000 1.218 393 P CA -0.110 62.925 63.100 -0.109 0.000 0.780 393 P CB 0.654 32.275 31.700 -0.131 0.000 0.901 394 E N 2.085 122.242 120.200 -0.072 0.000 2.186 394 E HA 0.365 4.717 4.350 0.003 0.000 0.255 394 E C -0.482 176.030 176.600 -0.146 0.000 0.881 394 E CA -0.395 55.946 56.400 -0.098 0.000 0.752 394 E CB 0.923 30.603 29.700 -0.033 0.000 1.176 394 E HN 0.366 nan 8.360 nan 0.000 0.421 395 I N 3.007 123.430 120.570 -0.244 0.000 2.342 395 I HA 0.169 4.340 4.170 0.003 0.000 0.291 395 I C 0.441 176.485 176.117 -0.122 0.000 1.010 395 I CA -0.206 60.911 61.300 -0.305 0.000 1.308 395 I CB 0.997 38.681 38.000 -0.526 0.000 1.400 395 I HN 0.430 nan 8.210 nan 0.000 0.488 396 T N 2.836 117.372 114.554 -0.029 0.000 2.912 396 T HA 0.558 4.910 4.350 0.003 0.000 0.288 396 T C -0.106 174.643 174.700 0.081 0.000 1.030 396 T CA -1.188 60.927 62.100 0.026 0.000 1.020 396 T CB 1.484 70.374 68.868 0.037 0.000 1.056 396 T HN 0.669 nan 8.240 nan 0.000 0.480 397 R N 1.282 121.845 120.500 0.105 0.000 2.734 397 R HA 0.554 4.896 4.340 0.003 0.000 0.266 397 R C 0.250 176.645 176.300 0.160 0.000 1.044 397 R CA -0.519 55.678 56.100 0.162 0.000 1.128 397 R CB -0.131 30.266 30.300 0.161 0.000 1.010 397 R HN 0.803 nan 8.270 nan 0.000 0.461 398 A N 3.484 126.404 122.820 0.167 0.000 2.407 398 A HA 0.333 4.655 4.320 0.003 0.000 0.248 398 A C -1.941 175.809 177.584 0.276 0.000 1.082 398 A CA -1.522 50.603 52.037 0.146 0.000 0.785 398 A CB -0.231 18.766 19.000 -0.005 0.000 1.020 398 A HN 0.759 nan 8.150 nan 0.000 0.489 399 P HA 0.256 nan 4.420 nan 0.000 0.275 399 P C -0.478 176.998 177.300 0.294 0.000 1.228 399 P CA -0.120 63.193 63.100 0.354 0.000 0.786 399 P CB 0.522 32.467 31.700 0.407 0.000 0.927 400 L N 1.883 123.190 121.223 0.141 0.000 2.467 400 L HA 0.093 4.435 4.340 0.003 0.000 0.270 400 L C 1.164 178.033 176.870 -0.001 0.000 1.205 400 L CA -0.891 53.967 54.840 0.030 0.000 0.828 400 L CB -0.078 41.973 42.059 -0.013 0.000 1.101 400 L HN 0.305 nan 8.230 nan 0.000 0.479 401 L N 2.953 124.128 121.223 -0.081 0.000 2.584 401 L HA 0.192 4.534 4.340 0.003 0.000 0.272 401 L C 1.021 177.873 176.870 -0.031 0.000 1.195 401 L CA 1.250 56.044 54.840 -0.076 0.000 0.920 401 L CB -0.023 41.961 42.059 -0.124 0.000 1.173 401 L HN 0.800 nan 8.230 nan 0.000 0.489 402 G N 2.842 111.646 108.800 0.008 0.000 2.153 402 G HA2 -0.354 3.608 3.960 0.003 0.000 0.252 402 G HA3 -0.354 3.608 3.960 0.003 0.000 0.252 402 G C 0.885 175.780 174.900 -0.008 0.000 0.994 402 G CA 0.684 45.796 45.100 0.020 0.000 0.698 402 G HN 0.818 nan 8.290 nan 0.000 0.521 403 E N -0.674 119.494 120.200 -0.054 0.000 2.153 403 E HA -0.129 4.223 4.350 0.003 0.000 0.194 403 E C 1.634 178.013 176.600 -0.368 0.000 0.988 403 E CA 1.364 57.613 56.400 -0.251 0.000 0.811 403 E CB -0.014 29.444 29.700 -0.403 0.000 0.746 403 E HN 0.824 nan 8.360 nan 0.000 0.466 404 H N -1.614 117.476 119.070 0.033 0.000 2.672 404 H HA 0.198 4.756 4.556 0.003 0.000 0.277 404 H C 1.394 176.738 175.328 0.027 0.000 1.074 404 H CA 0.375 56.440 56.048 0.029 0.000 1.173 404 H CB 0.792 30.569 29.762 0.025 0.000 1.558 404 H HN 0.024 nan 8.280 nan 0.000 0.539 405 T N 0.537 115.153 114.554 0.105 0.000 2.635 405 T HA -0.195 4.157 4.350 0.003 0.000 0.267 405 T C 1.315 176.056 174.700 0.069 0.000 1.040 405 T CA 1.988 64.140 62.100 0.086 0.000 1.156 405 T CB -0.136 68.795 68.868 0.106 0.000 0.863 405 T HN 0.394 nan 8.240 nan 0.000 0.430 406 D N 0.488 120.938 120.400 0.083 0.000 2.117 406 D HA -0.056 4.586 4.640 0.003 0.000 0.198 406 D C 2.125 178.455 176.300 0.049 0.000 0.982 406 D CA 0.830 54.870 54.000 0.067 0.000 0.828 406 D CB -0.379 40.480 40.800 0.099 0.000 0.967 406 D HN 0.531 nan 8.370 nan 0.000 0.464 407 E N 0.327 120.566 120.200 0.066 0.000 2.153 407 E HA -0.137 4.215 4.350 0.003 0.000 0.194 407 E C 1.798 178.429 176.600 0.053 0.000 0.988 407 E CA 0.704 57.145 56.400 0.068 0.000 0.811 407 E CB 0.242 30.009 29.700 0.110 0.000 0.746 407 E HN 0.050 nan 8.360 nan 0.000 0.466 408 V N 0.901 120.847 119.914 0.054 0.000 2.446 408 V HA -0.178 3.944 4.120 0.003 0.000 0.244 408 V C 2.357 178.455 176.094 0.007 0.000 1.039 408 V CA 1.015 63.330 62.300 0.025 0.000 1.045 408 V CB -0.288 31.548 31.823 0.022 0.000 0.681 408 V HN 0.313 nan 8.190 nan 0.000 0.459 409 L N -0.340 120.886 121.223 0.004 0.000 2.127 409 L HA -0.231 4.111 4.340 0.003 0.000 0.211 409 L C 2.488 179.355 176.870 -0.006 0.000 1.089 409 L CA 1.605 56.439 54.840 -0.011 0.000 0.757 409 L CB -0.529 41.512 42.059 -0.030 0.000 0.899 409 L HN 0.289 nan 8.230 nan 0.000 0.434 410 K N 0.052 120.455 120.400 0.004 0.000 2.103 410 K HA -0.143 4.179 4.320 0.003 0.000 0.204 410 K C 1.969 178.571 176.600 0.004 0.000 1.052 410 K CA 1.061 57.351 56.287 0.006 0.000 0.945 410 K CB 0.032 32.540 32.500 0.014 0.000 0.722 410 K HN 0.277 nan 8.250 nan 0.000 0.443 411 E N 0.349 120.552 120.200 0.004 0.000 2.265 411 E HA -0.148 4.204 4.350 0.003 0.000 0.196 411 E C 1.553 178.149 176.600 -0.005 0.000 0.996 411 E CA 0.713 57.112 56.400 -0.001 0.000 0.832 411 E CB 0.042 29.740 29.700 -0.003 0.000 0.756 411 E HN 0.266 nan 8.360 nan 0.000 0.491 412 L N -0.925 120.294 121.223 -0.007 0.000 2.418 412 L HA 0.078 4.420 4.340 0.003 0.000 0.218 412 L C 1.507 178.374 176.870 -0.005 0.000 1.125 412 L CA 0.612 55.447 54.840 -0.007 0.000 0.835 412 L CB 0.140 42.194 42.059 -0.009 0.000 0.953 412 L HN 0.317 nan 8.230 nan 0.000 0.454 413 G N -0.357 108.441 108.800 -0.004 0.000 2.168 413 G HA2 -0.195 3.767 3.960 0.003 0.000 0.197 413 G HA3 -0.195 3.767 3.960 0.003 0.000 0.197 413 G C -0.161 174.738 174.900 -0.003 0.000 0.997 413 G CA -0.656 44.443 45.100 -0.002 0.000 0.658 413 G HN 0.039 nan 8.290 nan 0.000 0.513 414 L N 2.933 124.153 121.223 -0.005 0.000 2.410 414 L HA 0.387 4.729 4.340 0.003 0.000 0.273 414 L C 0.869 177.735 176.870 -0.006 0.000 1.152 414 L CA -0.516 54.319 54.840 -0.008 0.000 0.855 414 L CB 0.556 42.605 42.059 -0.016 0.000 1.129 414 L HN 0.429 nan 8.230 nan 0.000 0.463 415 D N 1.757 122.154 120.400 -0.004 0.000 2.357 415 D HA -0.029 4.613 4.640 0.003 0.000 0.242 415 D C 0.364 176.662 176.300 -0.002 0.000 1.153 415 D CA -0.367 53.632 54.000 -0.001 0.000 0.918 415 D CB 0.803 41.603 40.800 0.000 0.000 1.181 415 D HN 0.494 nan 8.370 nan 0.000 0.435 416 D N 0.846 121.248 120.400 0.003 0.000 2.228 416 D HA -0.168 4.474 4.640 0.003 0.000 0.203 416 D C 1.711 178.016 176.300 0.007 0.000 0.988 416 D CA 1.651 55.655 54.000 0.008 0.000 0.864 416 D CB 0.017 40.825 40.800 0.013 0.000 0.928 416 D HN 0.615 nan 8.370 nan 0.000 0.469 417 A N 1.185 124.008 122.820 0.004 0.000 1.897 417 A HA -0.164 4.158 4.320 0.003 0.000 0.215 417 A C 2.138 179.720 177.584 -0.003 0.000 1.181 417 A CA 1.447 53.487 52.037 0.005 0.000 0.620 417 A CB -0.344 18.659 19.000 0.005 0.000 0.821 417 A HN 0.098 nan 8.150 nan 0.000 0.443 418 K N -0.181 120.212 120.400 -0.010 0.000 2.097 418 K HA -0.049 4.273 4.320 0.003 0.000 0.206 418 K C 1.678 178.249 176.600 -0.049 0.000 1.049 418 K CA 1.459 57.733 56.287 -0.021 0.000 0.933 418 K CB -0.333 32.156 32.500 -0.018 0.000 0.717 418 K HN 0.495 nan 8.250 nan 0.000 0.442 419 I N 0.900 121.435 120.570 -0.058 0.000 2.286 419 I HA -0.269 3.903 4.170 0.003 0.000 0.248 419 I C 2.475 178.509 176.117 -0.139 0.000 1.115 419 I CA 1.120 62.346 61.300 -0.124 0.000 1.392 419 I CB -0.182 37.772 38.000 -0.078 0.000 1.065 419 I HN 0.215 nan 8.210 nan 0.000 0.418 420 K N 1.020 121.408 120.400 -0.020 0.000 2.057 420 K HA -0.205 4.117 4.320 0.003 0.000 0.207 420 K C 1.951 178.570 176.600 0.032 0.000 1.049 420 K CA 1.527 57.843 56.287 0.047 0.000 0.931 420 K CB 0.039 32.566 32.500 0.045 0.000 0.714 420 K HN 0.354 nan 8.250 nan 0.000 0.440 421 E N 0.408 120.606 120.200 -0.003 0.000 2.072 421 E HA -0.167 4.185 4.350 0.003 0.000 0.191 421 E C 2.103 178.699 176.600 -0.006 0.000 0.985 421 E CA 0.950 57.352 56.400 0.003 0.000 0.801 421 E CB -0.023 29.675 29.700 -0.003 0.000 0.750 421 E HN 0.256 nan 8.360 nan 0.000 0.452 422 L N 0.641 121.829 121.223 -0.059 0.000 2.083 422 L HA -0.192 4.150 4.340 0.003 0.000 0.209 422 L C 2.479 179.326 176.870 -0.038 0.000 1.083 422 L CA 0.951 55.746 54.840 -0.075 0.000 0.752 422 L CB -0.481 41.496 42.059 -0.136 0.000 0.899 422 L HN 0.196 nan 8.230 nan 0.000 0.433 423 H N -0.192 118.884 119.070 0.009 0.000 2.319 423 H HA -0.124 4.434 4.556 0.003 0.000 0.299 423 H C 2.278 177.610 175.328 0.006 0.000 1.092 423 H CA 1.494 57.545 56.048 0.006 0.000 1.302 423 H CB -0.343 29.422 29.762 0.004 0.000 1.373 423 H HN 0.370 nan 8.280 nan 0.000 0.497 424 A N 1.398 124.296 122.820 0.128 0.000 1.902 424 A HA -0.144 4.178 4.320 0.003 0.000 0.217 424 A C 2.223 179.838 177.584 0.051 0.000 1.181 424 A CA 1.398 53.478 52.037 0.072 0.000 0.623 424 A CB -0.226 18.805 19.000 0.051 0.000 0.818 424 A HN 0.256 nan 8.150 nan 0.000 0.443 425 K N -0.567 119.858 120.400 0.042 0.000 2.525 425 K HA -0.012 4.310 4.320 0.003 0.000 0.192 425 K C -0.342 176.279 176.600 0.035 0.000 1.029 425 K CA 0.611 56.916 56.287 0.031 0.000 1.029 425 K CB -0.008 32.505 32.500 0.022 0.000 0.814 425 K HN 0.649 nan 8.250 nan 0.000 0.503 426 Q N -0.658 119.172 119.800 0.049 0.000 2.481 426 Q HA -0.144 4.198 4.340 0.003 0.000 0.283 426 Q C 0.504 176.531 176.000 0.045 0.000 1.292 426 Q CA 0.259 56.093 55.803 0.052 0.000 0.819 426 Q CB -2.314 26.446 28.738 0.037 0.000 1.202 426 Q HN 0.104 nan 8.270 nan 0.000 0.446 427 V N -1.627 118.312 119.914 0.042 0.000 3.174 427 V HA 0.117 4.239 4.120 0.003 0.000 0.254 427 V C 0.884 177.000 176.094 0.036 0.000 1.120 427 V CA 1.111 63.430 62.300 0.032 0.000 1.114 427 V CB 1.190 33.022 31.823 0.016 0.000 0.756 427 V HN 0.293 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.945 119.914 0.051 0.000 2.409 428 V HA 0.000 4.122 4.120 0.003 0.000 0.244 428 V CA 0.000 62.335 62.300 0.058 0.000 1.235 428 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556