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 1n9g_1_F DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPINPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTA EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSKE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.250 176.300 -0.084 0.000 1.140 23 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 23 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 24 I N 1.487 121.975 120.570 -0.137 0.000 2.433 24 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 24 I C -0.448 175.527 176.117 -0.236 0.000 1.001 24 I CA -0.615 60.553 61.300 -0.220 0.000 1.119 24 I CB 2.330 40.101 38.000 -0.382 0.000 1.289 24 I HN 0.555 nan 8.210 nan 0.000 0.438 25 T N 5.894 120.345 114.554 -0.172 0.000 2.728 25 T HA 0.603 4.952 4.350 -0.001 0.000 0.296 25 T C 0.056 174.676 174.700 -0.135 0.000 0.940 25 T CA -0.402 61.616 62.100 -0.136 0.000 1.013 25 T CB 0.838 69.689 68.868 -0.028 0.000 0.912 25 T HN 0.658 nan 8.240 nan 0.000 0.484 26 A N 3.811 126.438 122.820 -0.321 0.000 2.322 26 A HA 0.811 5.131 4.320 -0.001 0.000 0.327 26 A C -0.655 176.874 177.584 -0.092 0.000 1.134 26 A CA -0.861 51.037 52.037 -0.231 0.000 0.831 26 A CB 1.099 19.672 19.000 -0.712 0.000 1.288 26 A HN 0.586 nan 8.150 nan 0.000 0.472 27 Q N -0.356 119.539 119.800 0.159 0.000 2.356 27 Q HA 0.674 5.014 4.340 -0.001 0.000 0.270 27 Q C -0.949 175.237 176.000 0.309 0.000 1.058 27 Q CA -0.498 55.453 55.803 0.247 0.000 0.802 27 Q CB 2.099 30.917 28.738 0.133 0.000 1.303 27 Q HN 0.978 nan 8.270 nan 0.000 0.444 28 A N 1.583 124.539 122.820 0.227 0.000 2.414 28 A HA 0.681 5.001 4.320 -0.001 0.000 0.306 28 A C -0.734 176.710 177.584 -0.232 0.000 1.054 28 A CA -0.629 51.371 52.037 -0.061 0.000 0.724 28 A CB 1.506 20.226 19.000 -0.466 0.000 1.267 28 A HN 0.396 nan 8.150 nan 0.000 0.418 29 V N 3.584 123.368 119.914 -0.217 0.000 2.408 29 V HA 0.399 4.518 4.120 -0.001 0.000 0.267 29 V C -0.057 175.782 176.094 -0.424 0.000 1.047 29 V CA 0.229 62.398 62.300 -0.219 0.000 0.937 29 V CB 0.158 31.975 31.823 -0.011 0.000 0.999 29 V HN 0.706 nan 8.190 nan 0.000 0.472 30 L N 5.551 126.349 121.223 -0.709 0.000 2.309 30 L HA 0.739 5.078 4.340 -0.001 0.000 0.261 30 L C -1.013 175.547 176.870 -0.517 0.000 1.021 30 L CA -1.041 53.322 54.840 -0.795 0.000 0.823 30 L CB 2.277 43.671 42.059 -1.109 0.000 1.366 30 L HN 0.721 nan 8.230 nan 0.000 0.423 31 Y N -2.735 117.408 120.300 -0.261 0.000 2.492 31 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 31 Y C 0.473 176.405 175.900 0.052 0.000 0.997 31 Y CA -0.745 57.359 58.100 0.007 0.000 1.025 31 Y CB 1.381 39.817 38.460 -0.039 0.000 1.263 31 Y HN 0.559 nan 8.280 nan 0.000 0.454 32 T N -1.843 112.844 114.554 0.222 0.000 3.037 32 T HA 0.248 4.598 4.350 -0.001 0.000 0.251 32 T C 0.049 174.779 174.700 0.050 0.000 1.079 32 T CA 0.324 62.461 62.100 0.061 0.000 1.067 32 T CB 0.081 68.981 68.868 0.054 0.000 0.948 32 T HN 0.625 nan 8.240 nan 0.000 0.496 33 Q N 0.750 120.638 119.800 0.146 0.000 2.345 33 Q HA 0.324 4.664 4.340 -0.001 0.000 0.275 33 Q C -1.118 174.936 176.000 0.090 0.000 1.063 33 Q CA -0.666 55.184 55.803 0.079 0.000 0.819 33 Q CB 1.692 30.468 28.738 0.063 0.000 1.356 33 Q HN 0.436 nan 8.270 nan 0.000 0.418 34 H N 0.335 119.481 119.070 0.127 0.000 2.871 34 H HA 0.522 5.078 4.556 -0.000 0.000 0.355 34 H C 0.601 175.895 175.328 -0.057 0.000 1.092 34 H CA 1.159 57.182 56.048 -0.043 0.000 1.420 34 H CB 0.878 30.632 29.762 -0.014 0.000 1.400 34 H HN 0.854 nan 8.280 nan 0.000 0.604 35 G N 1.665 110.475 108.800 0.018 0.000 2.317 35 G HA2 0.022 3.982 3.960 -0.001 0.000 0.293 35 G HA3 0.022 3.982 3.960 -0.001 0.000 0.293 35 G C -1.183 173.699 174.900 -0.028 0.000 1.287 35 G CA -0.829 44.274 45.100 0.005 0.000 0.850 35 G HN 0.374 nan 8.290 nan 0.000 0.515 36 E N 0.722 120.921 120.200 -0.002 0.000 2.384 36 E HA 0.205 4.554 4.350 -0.001 0.000 0.266 36 E C -1.516 175.096 176.600 0.020 0.000 1.012 36 E CA -1.482 54.923 56.400 0.007 0.000 0.901 36 E CB 1.545 31.258 29.700 0.022 0.000 0.967 36 E HN 0.053 nan 8.360 nan 0.000 0.435 37 P HA -0.232 nan 4.420 nan 0.000 0.216 37 P C 1.196 178.560 177.300 0.108 0.000 1.150 37 P CA 1.840 64.991 63.100 0.084 0.000 0.843 37 P CB 0.137 31.918 31.700 0.134 0.000 0.787 38 K N -1.237 119.216 120.400 0.088 0.000 2.360 38 K HA -0.131 4.189 4.320 -0.001 0.000 0.201 38 K C 0.848 177.503 176.600 0.092 0.000 1.046 38 K CA 1.580 57.921 56.287 0.091 0.000 0.945 38 K CB -0.425 32.115 32.500 0.067 0.000 0.750 38 K HN 0.092 nan 8.250 nan 0.000 0.464 39 D N 0.640 121.087 120.400 0.078 0.000 2.463 39 D HA -0.036 4.604 4.640 -0.001 0.000 0.237 39 D C 1.835 178.182 176.300 0.078 0.000 1.013 39 D CA 1.102 55.143 54.000 0.068 0.000 0.910 39 D CB 0.765 41.594 40.800 0.049 0.000 1.080 39 D HN 0.233 nan 8.370 nan 0.000 0.498 40 V N -1.467 118.500 119.914 0.088 0.000 3.645 40 V HA 0.326 4.446 4.120 -0.001 0.000 0.275 40 V C 0.736 176.947 176.094 0.195 0.000 1.356 40 V CA -0.232 62.141 62.300 0.120 0.000 1.051 40 V CB -0.138 31.742 31.823 0.095 0.000 0.828 40 V HN -0.113 nan 8.190 nan 0.000 0.441 41 L N 2.416 123.735 121.223 0.160 0.000 2.417 41 L HA 0.539 4.879 4.340 -0.001 0.000 0.268 41 L C -0.051 176.820 176.870 0.002 0.000 1.158 41 L CA -0.138 54.782 54.840 0.132 0.000 0.819 41 L CB 0.785 42.952 42.059 0.179 0.000 1.112 41 L HN 0.542 nan 8.230 nan 0.000 0.458 42 F N -1.008 118.769 119.950 -0.288 0.000 2.715 42 F HA 0.641 5.167 4.527 -0.001 0.000 0.318 42 F C -0.688 174.944 175.800 -0.280 0.000 1.141 42 F CA -0.903 56.735 58.000 -0.603 0.000 0.950 42 F CB 1.547 40.362 39.000 -0.308 0.000 1.374 42 F HN 0.132 nan 8.300 nan 0.000 0.477 43 T N 1.535 116.081 114.554 -0.013 0.000 2.771 43 T HA 0.448 4.798 4.350 -0.001 0.000 0.281 43 T C -1.151 173.646 174.700 0.163 0.000 0.982 43 T CA -0.370 61.792 62.100 0.103 0.000 0.978 43 T CB 1.324 70.397 68.868 0.342 0.000 0.930 43 T HN 0.665 nan 8.240 nan 0.000 0.447 44 Q N 1.966 121.786 119.800 0.034 0.000 2.331 44 Q HA 0.512 4.852 4.340 -0.001 0.000 0.267 44 Q C -0.433 175.726 176.000 0.265 0.000 1.006 44 Q CA -0.361 55.545 55.803 0.173 0.000 0.818 44 Q CB 1.620 30.409 28.738 0.085 0.000 1.276 44 Q HN 0.615 nan 8.270 nan 0.000 0.450 45 S N 4.795 120.663 115.700 0.279 0.000 2.499 45 S HA 0.686 5.156 4.470 -0.001 0.000 0.275 45 S C -0.975 173.858 174.600 0.389 0.000 1.257 45 S CA -0.414 57.958 58.200 0.286 0.000 1.050 45 S CB -0.244 63.069 63.200 0.189 0.000 0.937 45 S HN 0.475 nan 8.310 nan 0.000 0.490 46 F N 2.020 122.056 119.950 0.143 0.000 2.643 46 F HA 0.727 5.254 4.527 -0.001 0.000 0.314 46 F C -0.710 175.146 175.800 0.092 0.000 1.096 46 F CA -1.111 56.968 58.000 0.132 0.000 0.953 46 F CB 1.153 40.273 39.000 0.199 0.000 1.345 46 F HN 0.268 nan 8.300 nan 0.000 0.468 47 E N 2.665 122.895 120.200 0.050 0.000 2.179 47 E HA 0.495 4.845 4.350 -0.001 0.000 0.275 47 E C -0.972 175.601 176.600 -0.045 0.000 0.945 47 E CA -0.513 55.843 56.400 -0.073 0.000 0.792 47 E CB 2.953 32.651 29.700 -0.004 0.000 1.125 47 E HN 0.623 nan 8.360 nan 0.000 0.397 48 I N 1.714 122.203 120.570 -0.134 0.000 2.378 48 I HA 0.102 4.272 4.170 -0.001 0.000 0.291 48 I C 0.031 176.113 176.117 -0.059 0.000 0.992 48 I CA -0.781 60.481 61.300 -0.063 0.000 1.154 48 I CB 1.413 39.354 38.000 -0.098 0.000 1.315 48 I HN 0.253 nan 8.210 nan 0.000 0.448 49 D N 6.270 126.657 120.400 -0.022 0.000 2.453 49 D HA 0.007 4.647 4.640 -0.001 0.000 0.223 49 D C 0.874 177.162 176.300 -0.019 0.000 1.183 49 D CA -0.175 53.813 54.000 -0.021 0.000 0.933 49 D CB 0.638 41.433 40.800 -0.008 0.000 1.038 49 D HN 0.506 nan 8.370 nan 0.000 0.513 50 D N 1.667 122.048 120.400 -0.032 0.000 2.348 50 D HA -0.142 4.497 4.640 -0.001 0.000 0.216 50 D C 0.216 176.508 176.300 -0.013 0.000 0.970 50 D CA 0.296 54.281 54.000 -0.024 0.000 0.889 50 D CB 0.245 41.022 40.800 -0.037 0.000 0.912 50 D HN 0.287 nan 8.370 nan 0.000 0.524 51 D N 0.022 120.414 120.400 -0.012 0.000 2.325 51 D HA 0.023 4.662 4.640 -0.001 0.000 0.225 51 D C -0.023 176.275 176.300 -0.004 0.000 1.096 51 D CA 0.065 54.061 54.000 -0.007 0.000 0.844 51 D CB -0.046 40.749 40.800 -0.007 0.000 0.925 51 D HN 0.137 nan 8.370 nan 0.000 0.513 52 N N 0.233 118.931 118.700 -0.002 0.000 2.628 52 N HA 0.124 4.863 4.740 -0.001 0.000 0.299 52 N C -1.256 174.256 175.510 0.003 0.000 1.834 52 N CA -0.240 52.810 53.050 0.000 0.000 0.871 52 N CB 0.340 38.826 38.487 -0.001 0.000 1.377 52 N HN -0.151 nan 8.380 nan 0.000 0.493 53 L N 1.235 122.461 121.223 0.006 0.000 2.367 53 L HA 0.522 4.862 4.340 -0.001 0.000 0.275 53 L C 0.940 177.816 176.870 0.010 0.000 1.129 53 L CA -0.105 54.742 54.840 0.011 0.000 0.839 53 L CB 0.650 42.717 42.059 0.014 0.000 1.133 53 L HN 0.221 nan 8.230 nan 0.000 0.453 54 A N 5.963 128.790 122.820 0.012 0.000 2.386 54 A HA 0.393 4.713 4.320 -0.001 0.000 0.246 54 A C -1.447 176.144 177.584 0.012 0.000 1.089 54 A CA -0.765 51.278 52.037 0.010 0.000 0.790 54 A CB -0.425 18.580 19.000 0.009 0.000 1.042 54 A HN 0.728 nan 8.150 nan 0.000 0.497 55 P HA -0.102 nan 4.420 nan 0.000 0.216 55 P C 0.460 177.769 177.300 0.014 0.000 1.150 55 P CA 1.776 64.882 63.100 0.010 0.000 0.837 55 P CB -0.030 31.674 31.700 0.006 0.000 0.786 56 N N -1.579 117.131 118.700 0.017 0.000 2.280 56 N HA 0.044 4.784 4.740 -0.001 0.000 0.192 56 N C 0.251 175.784 175.510 0.039 0.000 1.109 56 N CA -0.038 53.026 53.050 0.023 0.000 0.855 56 N CB 0.080 38.577 38.487 0.017 0.000 0.974 56 N HN 0.245 nan 8.380 nan 0.000 0.482 57 E N 0.534 120.758 120.200 0.040 0.000 2.349 57 E HA 0.360 4.710 4.350 -0.001 0.000 0.265 57 E C -0.750 175.891 176.600 0.068 0.000 1.064 57 E CA -0.225 56.212 56.400 0.062 0.000 0.886 57 E CB 1.723 31.453 29.700 0.050 0.000 1.036 57 E HN -0.173 nan 8.360 nan 0.000 0.413 58 V N 3.043 123.020 119.914 0.105 0.000 2.841 58 V HA 0.383 4.503 4.120 -0.001 0.000 0.310 58 V C -0.578 175.563 176.094 0.078 0.000 1.090 58 V CA -0.657 61.686 62.300 0.072 0.000 0.930 58 V CB 1.858 33.723 31.823 0.070 0.000 1.014 58 V HN 0.514 nan 8.190 nan 0.000 0.425 59 I N 4.487 125.069 120.570 0.021 0.000 2.404 59 I HA 0.685 4.855 4.170 -0.001 0.000 0.293 59 I C -0.436 175.670 176.117 -0.017 0.000 0.992 59 I CA -0.869 60.453 61.300 0.036 0.000 1.149 59 I CB 1.999 40.019 38.000 0.033 0.000 1.315 59 I HN 0.526 nan 8.210 nan 0.000 0.446 60 V N 2.792 122.709 119.914 0.005 0.000 2.914 60 V HA 0.623 4.743 4.120 -0.001 0.000 0.314 60 V C -0.773 175.446 176.094 0.209 0.000 1.084 60 V CA -0.873 61.421 62.300 -0.009 0.000 0.963 60 V CB 1.925 33.574 31.823 -0.291 0.000 1.025 60 V HN 0.757 nan 8.190 nan 0.000 0.432 61 K N 1.775 122.297 120.400 0.204 0.000 2.244 61 K HA 0.561 4.881 4.320 -0.001 0.000 0.260 61 K C -0.330 176.297 176.600 0.046 0.000 0.951 61 K CA -0.406 55.956 56.287 0.125 0.000 0.826 61 K CB 1.745 34.308 32.500 0.105 0.000 1.108 61 K HN 0.958 nan 8.250 nan 0.000 0.433 62 T N 4.904 119.357 114.554 -0.168 0.000 2.888 62 T HA 0.101 4.451 4.350 -0.001 0.000 0.301 62 T C 1.380 175.838 174.700 -0.403 0.000 1.001 62 T CA -0.091 61.704 62.100 -0.509 0.000 1.147 62 T CB 0.551 68.849 68.868 -0.950 0.000 0.931 62 T HN 0.533 nan 8.240 nan 0.000 0.541 63 L N 1.832 122.847 121.223 -0.347 0.000 2.253 63 L HA 0.384 4.723 4.340 -0.001 0.000 0.205 63 L C 1.359 178.206 176.870 -0.038 0.000 1.078 63 L CA 0.167 54.895 54.840 -0.187 0.000 0.805 63 L CB 0.043 41.882 42.059 -0.366 0.000 0.963 63 L HN 0.811 nan 8.230 nan 0.000 0.459 64 G N -0.706 108.022 108.800 -0.120 0.000 2.655 64 G HA2 0.461 4.421 3.960 -0.001 0.000 0.296 64 G HA3 0.461 4.421 3.960 -0.001 0.000 0.296 64 G C -1.481 173.405 174.900 -0.022 0.000 1.485 64 G CA -0.161 44.951 45.100 0.020 0.000 0.869 64 G HN -0.041 nan 8.290 nan 0.000 0.540 65 S N 1.479 117.256 115.700 0.129 0.000 2.548 65 S HA 0.865 5.335 4.470 -0.001 0.000 0.276 65 S C -3.159 171.576 174.600 0.225 0.000 1.129 65 S CA -1.338 56.976 58.200 0.189 0.000 0.931 65 S CB 3.461 66.853 63.200 0.320 0.000 1.068 65 S HN 0.616 nan 8.310 nan 0.000 0.480 66 P HA 0.538 nan 4.420 nan 0.000 0.280 66 P C -0.901 176.620 177.300 0.369 0.000 1.272 66 P CA -0.886 62.340 63.100 0.211 0.000 0.819 66 P CB 0.836 32.645 31.700 0.182 0.000 1.122 67 I N 1.909 122.631 120.570 0.254 0.000 2.307 67 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 67 I C 0.326 176.608 176.117 0.275 0.000 1.021 67 I CA -0.451 61.068 61.300 0.364 0.000 1.224 67 I CB 0.430 38.537 38.000 0.179 0.000 1.376 67 I HN 0.167 nan 8.210 nan 0.000 0.470 68 N N 7.796 126.672 118.700 0.293 0.000 2.430 68 N HA 0.370 5.110 4.740 -0.001 0.000 0.298 68 N C -1.914 173.673 175.510 0.128 0.000 1.130 68 N CA -1.924 51.237 53.050 0.185 0.000 0.894 68 N CB 1.496 40.083 38.487 0.167 0.000 1.209 68 N HN 0.149 nan 8.380 nan 0.000 0.503 69 P HA -0.163 nan 4.420 nan 0.000 0.216 69 P C 1.271 178.539 177.300 -0.055 0.000 1.153 69 P CA 1.684 64.807 63.100 0.039 0.000 0.858 69 P CB 0.174 31.904 31.700 0.050 0.000 0.789 70 S N -0.917 114.718 115.700 -0.108 0.000 2.400 70 S HA -0.206 4.263 4.470 -0.001 0.000 0.232 70 S C 1.657 175.951 174.600 -0.510 0.000 1.025 70 S CA 1.571 59.498 58.200 -0.455 0.000 0.993 70 S CB -1.313 61.671 63.200 -0.359 0.000 0.808 70 S HN 0.123 nan 8.310 nan 0.000 0.478 71 D N 1.751 122.012 120.400 -0.230 0.000 2.117 71 D HA 0.057 4.697 4.640 -0.001 0.000 0.198 71 D C 1.963 178.134 176.300 -0.215 0.000 0.982 71 D CA 1.057 54.902 54.000 -0.258 0.000 0.828 71 D CB -0.330 40.368 40.800 -0.169 0.000 0.967 71 D HN 0.459 nan 8.370 nan 0.000 0.464 72 I N 1.241 121.774 120.570 -0.063 0.000 2.163 72 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 72 I C 1.908 177.968 176.117 -0.094 0.000 1.081 72 I CA 1.035 62.325 61.300 -0.017 0.000 1.353 72 I CB -0.363 37.667 38.000 0.049 0.000 1.054 72 I HN -0.055 nan 8.210 nan 0.000 0.407 73 N N 0.169 118.792 118.700 -0.127 0.000 2.137 73 N HA -0.288 4.452 4.740 -0.001 0.000 0.190 73 N C 1.870 177.319 175.510 -0.102 0.000 1.017 73 N CA 1.063 54.048 53.050 -0.108 0.000 0.859 73 N CB -0.156 38.280 38.487 -0.085 0.000 1.002 73 N HN 0.426 nan 8.380 nan 0.000 0.428 74 Q N 0.885 120.580 119.800 -0.175 0.000 2.050 74 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 74 Q C 1.998 177.957 176.000 -0.068 0.000 0.980 74 Q CA 1.172 56.940 55.803 -0.058 0.000 0.840 74 Q CB 0.031 28.715 28.738 -0.091 0.000 0.898 74 Q HN 0.406 nan 8.270 nan 0.000 0.424 75 I N 0.618 121.070 120.570 -0.197 0.000 2.286 75 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 75 I C 2.297 178.279 176.117 -0.225 0.000 1.115 75 I CA 1.243 62.275 61.300 -0.447 0.000 1.392 75 I CB -0.171 37.576 38.000 -0.423 0.000 1.065 75 I HN 0.284 nan 8.210 nan 0.000 0.418 76 Q N 0.423 120.135 119.800 -0.147 0.000 2.291 76 Q HA -0.038 4.302 4.340 -0.001 0.000 0.205 76 Q C 1.481 177.384 176.000 -0.162 0.000 0.970 76 Q CA 0.905 56.645 55.803 -0.105 0.000 0.876 76 Q CB 0.054 28.741 28.738 -0.083 0.000 0.935 76 Q HN 0.682 nan 8.270 nan 0.000 0.455 77 G N 0.515 109.104 108.800 -0.352 0.000 2.132 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 77 G C 0.428 175.143 174.900 -0.308 0.000 1.000 77 G CA 0.288 44.961 45.100 -0.712 0.000 0.693 77 G HN 0.482 nan 8.290 nan 0.000 0.515 78 V N -3.446 116.375 119.914 -0.154 0.000 3.159 78 V HA 0.691 4.810 4.120 -0.001 0.000 0.333 78 V C -0.023 176.072 176.094 0.001 0.000 1.424 78 V CA -0.320 61.931 62.300 -0.082 0.000 1.125 78 V CB -0.118 31.657 31.823 -0.079 0.000 1.075 78 V HN 0.781 nan 8.190 nan 0.000 0.482 79 Y N 2.917 123.141 120.300 -0.127 0.000 2.329 79 Y HA 0.735 5.284 4.550 -0.001 0.000 0.328 79 Y C -2.547 173.344 175.900 -0.015 0.000 0.992 79 Y CA -2.229 55.825 58.100 -0.077 0.000 1.151 79 Y CB 2.952 41.394 38.460 -0.029 0.000 1.150 79 Y HN 0.084 nan 8.280 nan 0.000 0.450 80 P HA 0.120 nan 4.420 nan 0.000 0.220 80 P C -0.811 176.507 177.300 0.030 0.000 1.778 80 P CA 0.305 63.357 63.100 -0.080 0.000 0.912 80 P CB 0.193 31.827 31.700 -0.109 0.000 1.861 81 S N 1.119 116.875 115.700 0.094 0.000 2.653 81 S HA 0.510 4.980 4.470 -0.001 0.000 0.268 81 S C -1.088 173.666 174.600 0.257 0.000 1.153 81 S CA -0.635 57.666 58.200 0.168 0.000 1.036 81 S CB 0.800 64.111 63.200 0.185 0.000 1.103 81 S HN 0.322 nan 8.310 nan 0.000 0.466 82 K N 3.237 123.739 120.400 0.170 0.000 2.556 82 K HA 0.703 5.023 4.320 -0.001 0.000 0.274 82 K C -3.306 173.357 176.600 0.106 0.000 0.966 82 K CA -1.996 54.396 56.287 0.175 0.000 0.865 82 K CB 1.322 33.962 32.500 0.233 0.000 1.444 82 K HN 0.347 nan 8.250 nan 0.000 0.433 83 P HA 0.142 nan 4.420 nan 0.000 0.277 83 P C -0.555 176.747 177.300 0.003 0.000 1.240 83 P CA -0.367 62.743 63.100 0.016 0.000 0.798 83 P CB 0.918 32.600 31.700 -0.031 0.000 0.979 84 A N 2.901 125.710 122.820 -0.017 0.000 2.406 84 A HA 0.167 4.487 4.320 -0.001 0.000 0.243 84 A C 0.243 177.786 177.584 -0.068 0.000 1.082 84 A CA -0.155 51.866 52.037 -0.028 0.000 0.786 84 A CB -0.213 18.769 19.000 -0.030 0.000 1.029 84 A HN 0.472 nan 8.150 nan 0.000 0.495 85 K N 1.085 121.442 120.400 -0.072 0.000 2.248 85 K HA 0.465 4.785 4.320 -0.001 0.000 0.281 85 K C -0.056 176.505 176.600 -0.065 0.000 1.054 85 K CA -0.012 56.211 56.287 -0.107 0.000 0.903 85 K CB 1.117 33.550 32.500 -0.111 0.000 1.077 85 K HN 0.885 nan 8.250 nan 0.000 0.474 86 T N -2.047 112.475 114.554 -0.053 0.000 2.841 86 T HA 0.207 4.557 4.350 -0.001 0.000 0.296 86 T C 0.798 175.491 174.700 -0.012 0.000 1.166 86 T CA -0.801 61.276 62.100 -0.039 0.000 1.007 86 T CB 1.485 70.314 68.868 -0.064 0.000 1.253 86 T HN 0.488 nan 8.240 nan 0.000 0.511 87 T N -2.012 112.528 114.554 -0.023 0.000 3.188 87 T HA 0.280 4.630 4.350 -0.001 0.000 0.250 87 T C 1.954 176.633 174.700 -0.035 0.000 1.077 87 T CA 0.395 62.492 62.100 -0.005 0.000 0.967 87 T CB -0.575 68.287 68.868 -0.010 0.000 1.006 87 T HN 0.905 nan 8.240 nan 0.000 0.552 88 G N 0.630 109.360 108.800 -0.117 0.000 2.598 88 G HA2 0.042 4.001 3.960 -0.001 0.000 0.215 88 G HA3 0.042 4.001 3.960 -0.001 0.000 0.215 88 G C 0.655 175.302 174.900 -0.422 0.000 1.131 88 G CA -0.061 44.876 45.100 -0.271 0.000 0.785 88 G HN 0.590 nan 8.290 nan 0.000 0.539 89 F N 0.323 120.153 119.950 -0.200 0.000 2.732 89 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 89 F C 1.892 177.662 175.800 -0.050 0.000 1.110 89 F CA 0.391 58.228 58.000 -0.272 0.000 1.355 89 F CB 0.612 39.361 39.000 -0.419 0.000 1.081 89 F HN 0.201 nan 8.300 nan 0.000 0.565 90 G N 0.827 109.689 108.800 0.104 0.000 2.141 90 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 90 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 90 G C 0.289 175.255 174.900 0.110 0.000 0.982 90 G CA 0.176 45.341 45.100 0.108 0.000 0.662 90 G HN 0.430 nan 8.290 nan 0.000 0.527 91 T N -2.258 112.367 114.554 0.117 0.000 2.909 91 T HA 0.734 5.084 4.350 -0.001 0.000 0.289 91 T C 1.537 176.268 174.700 0.051 0.000 1.005 91 T CA 0.435 62.595 62.100 0.100 0.000 1.084 91 T CB 1.978 70.932 68.868 0.144 0.000 0.975 91 T HN 1.313 nan 8.240 nan 0.000 0.509 92 A N 1.461 124.297 122.820 0.027 0.000 2.016 92 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 92 A C 0.769 178.354 177.584 0.002 0.000 1.162 92 A CA 0.427 52.469 52.037 0.009 0.000 0.662 92 A CB -0.490 18.509 19.000 -0.002 0.000 0.812 92 A HN 0.865 nan 8.150 nan 0.000 0.450 93 E N 0.540 120.741 120.200 0.001 0.000 2.227 93 E HA 0.428 4.777 4.350 -0.001 0.000 0.282 93 E C -2.719 173.886 176.600 0.007 0.000 1.015 93 E CA -2.339 54.057 56.400 -0.006 0.000 0.823 93 E CB 0.500 30.186 29.700 -0.024 0.000 1.081 93 E HN 0.119 nan 8.360 nan 0.000 0.396 94 P HA 0.111 nan 4.420 nan 0.000 0.264 94 P C -1.267 176.009 177.300 -0.040 0.000 1.193 94 P CA 0.219 63.307 63.100 -0.020 0.000 0.763 94 P CB 0.811 32.493 31.700 -0.031 0.000 0.810 95 A N 2.618 125.403 122.820 -0.058 0.000 2.515 95 A HA 0.825 5.145 4.320 -0.001 0.000 0.296 95 A C -1.164 176.254 177.584 -0.277 0.000 1.094 95 A CA -0.654 51.290 52.037 -0.155 0.000 0.718 95 A CB 1.708 20.681 19.000 -0.046 0.000 1.307 95 A HN 0.477 nan 8.150 nan 0.000 0.408 96 A N 1.883 124.350 122.820 -0.588 0.000 2.337 96 A HA 0.915 5.234 4.320 -0.001 0.000 0.329 96 A C -2.719 174.459 177.584 -0.677 0.000 1.146 96 A CA -1.874 49.788 52.037 -0.626 0.000 0.800 96 A CB 0.849 19.343 19.000 -0.844 0.000 1.220 96 A HN 0.582 nan 8.150 nan 0.000 0.472 97 P HA 0.482 nan 4.420 nan 0.000 0.277 97 P C -0.657 176.450 177.300 -0.321 0.000 1.271 97 P CA -0.313 62.510 63.100 -0.463 0.000 0.795 97 P CB 0.700 32.185 31.700 -0.357 0.000 1.101 98 C N -1.735 117.352 119.300 -0.356 0.000 2.889 98 C HA 0.887 5.347 4.460 -0.001 0.000 0.307 98 C C 0.351 174.769 174.990 -0.954 0.000 1.251 98 C CA 0.381 59.051 59.018 -0.580 0.000 1.593 98 C CB 0.755 28.111 27.740 -0.639 0.000 2.104 98 C HN 1.000 nan 8.230 nan 0.000 0.476 99 G N 2.538 110.560 108.800 -1.297 0.000 2.879 99 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 99 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 99 G C -0.586 174.145 174.900 -0.282 0.000 1.115 99 G CA -0.140 44.350 45.100 -1.016 0.000 0.770 99 G HN 0.868 nan 8.290 nan 0.000 0.601 100 N N -0.047 118.603 118.700 -0.083 0.000 2.317 100 N HA 0.216 4.956 4.740 -0.001 0.000 0.199 100 N C 0.592 176.190 175.510 0.146 0.000 1.145 100 N CA 0.800 53.883 53.050 0.054 0.000 0.882 100 N CB 0.630 39.146 38.487 0.048 0.000 1.113 100 N HN 0.974 nan 8.380 nan 0.000 0.486 101 E N -0.483 119.820 120.200 0.172 0.000 2.359 101 E HA 0.785 5.135 4.350 -0.001 0.000 0.266 101 E C -0.434 176.299 176.600 0.222 0.000 0.920 101 E CA -1.337 55.184 56.400 0.201 0.000 0.788 101 E CB 2.384 32.185 29.700 0.169 0.000 1.279 101 E HN -0.016 nan 8.360 nan 0.000 0.438 102 G N 0.261 109.172 108.800 0.184 0.000 2.328 102 G HA2 0.367 4.326 3.960 -0.001 0.000 0.295 102 G HA3 0.367 4.326 3.960 -0.001 0.000 0.295 102 G C -2.262 172.608 174.900 -0.051 0.000 1.413 102 G CA -0.829 44.285 45.100 0.024 0.000 0.817 102 G HN 0.487 nan 8.290 nan 0.000 0.546 103 L N -0.050 120.997 121.223 -0.293 0.000 2.322 103 L HA 0.941 5.281 4.340 -0.001 0.000 0.281 103 L C -1.383 175.167 176.870 -0.534 0.000 1.014 103 L CA -0.888 53.778 54.840 -0.289 0.000 0.815 103 L CB 1.020 42.861 42.059 -0.364 0.000 1.247 103 L HN 0.441 nan 8.230 nan 0.000 0.421 104 F N 1.978 121.815 119.950 -0.189 0.000 2.620 104 F HA 0.577 5.104 4.527 -0.000 0.000 0.320 104 F C -0.162 175.504 175.800 -0.223 0.000 1.069 104 F CA -0.720 57.168 58.000 -0.187 0.000 0.953 104 F CB 1.731 40.661 39.000 -0.116 0.000 1.322 104 F HN 0.418 nan 8.300 nan 0.000 0.479 105 E N 0.862 121.096 120.200 0.057 0.000 2.187 105 E HA 0.549 4.899 4.350 -0.001 0.000 0.268 105 E C -1.531 175.100 176.600 0.052 0.000 0.896 105 E CA -0.721 55.728 56.400 0.082 0.000 0.766 105 E CB 1.960 31.723 29.700 0.105 0.000 1.142 105 E HN 0.424 nan 8.360 nan 0.000 0.408 106 V N 6.539 126.467 119.914 0.023 0.000 2.572 106 V HA 0.038 4.157 4.120 -0.001 0.000 0.291 106 V C 1.189 177.293 176.094 0.016 0.000 1.039 106 V CA 0.449 62.723 62.300 -0.043 0.000 1.055 106 V CB 0.678 32.461 31.823 -0.067 0.000 0.969 106 V HN 0.689 nan 8.190 nan 0.000 0.482 107 I N 1.108 121.687 120.570 0.014 0.000 4.032 107 I HA 0.495 4.664 4.170 -0.001 0.000 0.313 107 I C 0.658 176.785 176.117 0.017 0.000 1.272 107 I CA 0.257 61.577 61.300 0.034 0.000 1.307 107 I CB 0.378 38.416 38.000 0.063 0.000 1.155 107 I HN 0.490 nan 8.210 nan 0.000 0.431 108 K N 1.774 122.176 120.400 0.004 0.000 2.557 108 K HA 0.596 4.916 4.320 -0.001 0.000 0.261 108 K C -1.395 175.205 176.600 -0.001 0.000 0.932 108 K CA -0.659 55.629 56.287 0.002 0.000 0.829 108 K CB 3.244 35.746 32.500 0.004 0.000 1.358 108 K HN 0.077 nan 8.250 nan 0.000 0.430 109 V N -0.342 119.573 119.914 0.002 0.000 2.914 109 V HA 0.867 4.987 4.120 -0.001 0.000 0.314 109 V C 0.083 176.183 176.094 0.010 0.000 1.084 109 V CA -0.513 61.791 62.300 0.007 0.000 0.963 109 V CB 1.593 33.418 31.823 0.003 0.000 1.025 109 V HN 0.797 nan 8.190 nan 0.000 0.432 110 G N 1.426 110.236 108.800 0.016 0.000 2.599 110 G HA2 0.394 4.354 3.960 -0.001 0.000 0.264 110 G HA3 0.394 4.354 3.960 -0.001 0.000 0.264 110 G C 0.998 175.904 174.900 0.010 0.000 1.200 110 G CA 0.098 45.206 45.100 0.014 0.000 0.896 110 G HN 1.683 nan 8.290 nan 0.000 0.536 111 S N -0.571 115.134 115.700 0.008 0.000 2.465 111 S HA -0.165 4.305 4.470 -0.001 0.000 0.241 111 S C 1.535 176.138 174.600 0.005 0.000 1.000 111 S CA 1.399 59.602 58.200 0.005 0.000 0.964 111 S CB -0.094 63.108 63.200 0.004 0.000 0.763 111 S HN 0.573 nan 8.310 nan 0.000 0.512 112 N N 0.292 118.996 118.700 0.007 0.000 2.187 112 N HA 0.186 4.925 4.740 -0.001 0.000 0.212 112 N C -0.775 174.740 175.510 0.008 0.000 1.152 112 N CA -0.103 52.951 53.050 0.006 0.000 0.872 112 N CB 0.652 39.143 38.487 0.006 0.000 1.025 112 N HN 0.176 nan 8.380 nan 0.000 0.514 113 V N 1.674 121.595 119.914 0.010 0.000 2.427 113 V HA 0.132 4.252 4.120 -0.001 0.000 0.268 113 V C 1.061 177.159 176.094 0.007 0.000 1.046 113 V CA 0.171 62.478 62.300 0.012 0.000 0.970 113 V CB 1.050 32.883 31.823 0.017 0.000 1.001 113 V HN 0.410 nan 8.190 nan 0.000 0.476 114 S N 1.942 117.645 115.700 0.006 0.000 2.524 114 S HA -0.048 4.422 4.470 -0.001 0.000 0.222 114 S C 1.849 176.450 174.600 0.002 0.000 1.040 114 S CA 0.409 58.610 58.200 0.003 0.000 0.915 114 S CB 0.128 63.328 63.200 0.001 0.000 0.831 114 S HN 0.779 nan 8.310 nan 0.000 0.492 115 S N 1.575 117.279 115.700 0.006 0.000 2.406 115 S HA 0.274 4.743 4.470 -0.001 0.000 0.228 115 S C 0.545 175.149 174.600 0.007 0.000 1.020 115 S CA -0.050 58.154 58.200 0.006 0.000 0.965 115 S CB -0.578 62.628 63.200 0.010 0.000 0.798 115 S HN 0.492 nan 8.310 nan 0.000 0.488 116 L N 0.343 121.570 121.223 0.007 0.000 2.323 116 L HA 0.689 5.028 4.340 -0.001 0.000 0.265 116 L C -0.334 176.534 176.870 -0.004 0.000 1.012 116 L CA -0.669 54.170 54.840 -0.001 0.000 0.820 116 L CB 2.111 44.162 42.059 -0.013 0.000 1.334 116 L HN 0.117 nan 8.230 nan 0.000 0.427 117 E N 0.276 120.473 120.200 -0.005 0.000 2.383 117 E HA 0.553 4.902 4.350 -0.001 0.000 0.275 117 E C -1.093 175.508 176.600 0.002 0.000 0.918 117 E CA -0.961 55.438 56.400 -0.002 0.000 0.764 117 E CB 2.500 32.199 29.700 -0.002 0.000 1.252 117 E HN 0.688 nan 8.360 nan 0.000 0.449 118 A N 0.892 123.715 122.820 0.005 0.000 2.584 118 A HA 0.340 4.660 4.320 -0.001 0.000 0.239 118 A C 1.171 178.771 177.584 0.028 0.000 1.043 118 A CA 1.480 53.526 52.037 0.016 0.000 0.756 118 A CB -0.598 18.411 19.000 0.016 0.000 0.963 118 A HN 0.938 nan 8.150 nan 0.000 0.511 119 G N 2.041 110.873 108.800 0.053 0.000 2.258 119 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.233 119 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.233 119 G C 0.041 175.008 174.900 0.111 0.000 1.006 119 G CA 0.314 45.462 45.100 0.079 0.000 0.620 119 G HN 0.862 nan 8.290 nan 0.000 0.511 120 D N 0.242 120.692 120.400 0.082 0.000 2.423 120 D HA 0.325 4.965 4.640 -0.001 0.000 0.238 120 D C 0.368 176.832 176.300 0.274 0.000 1.142 120 D CA 0.154 54.216 54.000 0.104 0.000 0.884 120 D CB 0.322 41.152 40.800 0.050 0.000 1.199 120 D HN 0.209 nan 8.370 nan 0.000 0.438 121 W N 1.574 122.871 121.300 -0.006 0.000 2.315 121 W HA 0.405 5.065 4.660 -0.001 0.000 0.316 121 W C 0.037 176.564 176.519 0.014 0.000 1.211 121 W CA -0.826 56.526 57.345 0.013 0.000 1.201 121 W CB 0.440 29.914 29.460 0.022 0.000 1.184 121 W HN 0.028 nan 8.180 nan 0.000 0.544 122 V N 2.840 122.874 119.914 0.200 0.000 3.049 122 V HA 0.739 4.859 4.120 -0.001 0.000 0.309 122 V C -0.551 175.685 176.094 0.236 0.000 1.148 122 V CA -1.496 60.894 62.300 0.149 0.000 0.990 122 V CB 1.594 33.410 31.823 -0.012 0.000 1.039 122 V HN 0.487 nan 8.190 nan 0.000 0.430 123 I N -0.819 119.886 120.570 0.225 0.000 2.910 123 I HA 0.844 5.013 4.170 -0.001 0.000 0.310 123 I C -2.747 173.488 176.117 0.196 0.000 1.043 123 I CA -2.871 58.586 61.300 0.262 0.000 1.053 123 I CB 2.108 40.204 38.000 0.159 0.000 1.242 123 I HN 0.379 nan 8.210 nan 0.000 0.452 124 P HA 0.066 nan 4.420 nan 0.000 0.268 124 P C 0.399 177.570 177.300 -0.215 0.000 1.205 124 P CA -0.124 62.858 63.100 -0.197 0.000 0.771 124 P CB 0.852 32.491 31.700 -0.101 0.000 0.858 125 S N 1.218 116.667 115.700 -0.419 0.000 2.527 125 S HA -0.002 4.468 4.470 -0.001 0.000 0.222 125 S C 0.534 174.722 174.600 -0.686 0.000 0.985 125 S CA 0.697 58.583 58.200 -0.524 0.000 0.921 125 S CB -0.551 62.250 63.200 -0.665 0.000 0.772 125 S HN 0.458 nan 8.310 nan 0.000 0.529 126 H N 0.108 119.088 119.070 -0.150 0.000 3.016 126 H HA 0.502 5.058 4.556 -0.001 0.000 0.362 126 H C -0.152 175.157 175.328 -0.032 0.000 1.233 126 H CA -0.759 55.234 56.048 -0.092 0.000 1.124 126 H CB 1.546 31.250 29.762 -0.097 0.000 1.850 126 H HN 0.148 nan 8.280 nan 0.000 0.549 127 V N -0.138 119.853 119.914 0.129 0.000 3.441 127 V HA 0.171 4.291 4.120 -0.001 0.000 0.300 127 V C 0.682 176.851 176.094 0.125 0.000 1.091 127 V CA -0.621 61.743 62.300 0.107 0.000 1.099 127 V CB 0.285 32.151 31.823 0.071 0.000 1.138 127 V HN 0.966 nan 8.190 nan 0.000 0.471 128 N N -1.311 117.457 118.700 0.114 0.000 2.800 128 N HA -0.258 4.482 4.740 -0.001 0.000 0.250 128 N C 0.033 175.607 175.510 0.107 0.000 1.078 128 N CA 1.486 54.587 53.050 0.086 0.000 0.804 128 N CB -1.743 36.784 38.487 0.066 0.000 1.135 128 N HN 0.915 nan 8.380 nan 0.000 0.565 129 F N 0.994 120.941 119.950 -0.004 0.000 2.293 129 F HA 0.237 4.763 4.527 -0.001 0.000 0.297 129 F C 1.474 177.286 175.800 0.020 0.000 1.089 129 F CA 1.779 59.771 58.000 -0.013 0.000 1.377 129 F CB 0.027 39.005 39.000 -0.036 0.000 1.051 129 F HN 0.262 nan 8.300 nan 0.000 0.511 130 G N 0.590 109.390 108.800 -0.000 0.000 3.292 130 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.636 130 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.636 130 G C 0.356 175.322 174.900 0.111 0.000 1.069 130 G CA 0.104 45.148 45.100 -0.092 0.000 0.890 130 G HN 0.661 nan 8.290 nan 0.000 0.427 131 T N -2.067 112.588 114.554 0.169 0.000 3.044 131 T HA 0.244 4.594 4.350 -0.001 0.000 0.260 131 T C 0.383 175.309 174.700 0.377 0.000 1.019 131 T CA 0.165 62.502 62.100 0.394 0.000 0.921 131 T CB 0.245 69.352 68.868 0.397 0.000 1.053 131 T HN 0.577 nan 8.240 nan 0.000 0.533 132 W N 4.758 125.994 121.300 -0.106 0.000 1.828 132 W HA 0.579 5.239 4.660 -0.001 0.000 0.369 132 W C 0.581 177.003 176.519 -0.162 0.000 0.764 132 W CA -1.676 55.469 57.345 -0.332 0.000 1.660 132 W CB -0.894 28.023 29.460 -0.905 0.000 1.843 132 W HN 0.436 nan 8.180 nan 0.000 0.286 133 R N -1.635 118.979 120.500 0.190 0.000 2.774 133 R HA 0.338 4.677 4.340 -0.001 0.000 0.279 133 R C 0.646 176.893 176.300 -0.089 0.000 1.022 133 R CA -0.297 55.875 56.100 0.119 0.000 0.855 133 R CB 0.446 30.845 30.300 0.165 0.000 1.279 133 R HN -0.040 nan 8.270 nan 0.000 0.485 134 T N -3.015 111.497 114.554 -0.071 0.000 3.014 134 T HA 0.163 4.513 4.350 -0.001 0.000 0.263 134 T C 0.152 174.558 174.700 -0.489 0.000 1.078 134 T CA 0.912 62.782 62.100 -0.383 0.000 1.135 134 T CB -0.357 68.421 68.868 -0.150 0.000 0.895 134 T HN 0.672 nan 8.240 nan 0.000 0.480 135 H N -0.312 118.832 119.070 0.124 0.000 3.017 135 H HA 0.750 5.306 4.556 -0.000 0.000 0.346 135 H C -1.047 174.471 175.328 0.316 0.000 1.286 135 H CA -0.624 55.533 56.048 0.182 0.000 1.120 135 H CB 1.930 31.731 29.762 0.066 0.000 1.860 135 H HN 0.423 nan 8.280 nan 0.000 0.542 136 A N 1.223 124.291 122.820 0.413 0.000 2.549 136 A HA 0.567 4.887 4.320 -0.001 0.000 0.297 136 A C -1.956 175.806 177.584 0.298 0.000 1.061 136 A CA -0.590 51.660 52.037 0.355 0.000 0.690 136 A CB 1.432 20.646 19.000 0.357 0.000 1.287 136 A HN 0.477 nan 8.150 nan 0.000 0.402 137 L N 2.012 123.386 121.223 0.252 0.000 2.287 137 L HA 0.830 5.170 4.340 -0.001 0.000 0.287 137 L C 0.307 177.326 176.870 0.248 0.000 1.022 137 L CA 0.633 55.595 54.840 0.203 0.000 0.814 137 L CB 1.050 43.180 42.059 0.119 0.000 1.217 137 L HN 1.066 nan 8.230 nan 0.000 0.420 138 G N 3.365 112.363 108.800 0.330 0.000 2.975 138 G HA2 0.383 4.343 3.960 -0.001 0.000 0.291 138 G HA3 0.383 4.343 3.960 -0.001 0.000 0.291 138 G C -1.197 173.817 174.900 0.189 0.000 1.334 138 G CA -0.897 44.364 45.100 0.268 0.000 0.843 138 G HN 0.524 nan 8.290 nan 0.000 0.548 139 N N 0.440 119.187 118.700 0.079 0.000 2.495 139 N HA 0.198 4.937 4.740 -0.001 0.000 0.280 139 N C 0.703 176.271 175.510 0.097 0.000 1.168 139 N CA -0.146 52.942 53.050 0.064 0.000 0.978 139 N CB 1.671 40.164 38.487 0.011 0.000 1.191 139 N HN 0.637 nan 8.380 nan 0.000 0.497 140 D N -0.107 120.356 120.400 0.106 0.000 2.190 140 D HA -0.228 4.411 4.640 -0.001 0.000 0.200 140 D C 0.758 177.104 176.300 0.077 0.000 0.992 140 D CA 1.333 55.415 54.000 0.136 0.000 0.854 140 D CB -0.290 40.553 40.800 0.072 0.000 0.936 140 D HN 0.638 nan 8.370 nan 0.000 0.462 141 D N -0.124 120.268 120.400 -0.013 0.000 2.349 141 D HA -0.109 4.531 4.640 -0.001 0.000 0.224 141 D C 0.648 176.827 176.300 -0.201 0.000 1.029 141 D CA 0.155 54.113 54.000 -0.071 0.000 0.879 141 D CB -0.362 40.416 40.800 -0.037 0.000 0.906 141 D HN 0.054 nan 8.370 nan 0.000 0.528 142 D N -0.582 119.602 120.400 -0.361 0.000 2.378 142 D HA 0.055 4.695 4.640 -0.001 0.000 0.227 142 D C -0.342 175.242 176.300 -1.193 0.000 1.012 142 D CA 0.402 53.918 54.000 -0.807 0.000 0.905 142 D CB 0.070 40.190 40.800 -1.134 0.000 0.895 142 D HN 0.285 nan 8.370 nan 0.000 0.532 143 F N -0.433 119.332 119.950 -0.308 0.000 2.599 143 F HA 0.463 4.990 4.527 -0.001 0.000 0.311 143 F C -0.096 175.593 175.800 -0.184 0.000 1.076 143 F CA -1.098 56.735 58.000 -0.278 0.000 0.937 143 F CB 1.953 40.813 39.000 -0.235 0.000 1.282 143 F HN -0.406 nan 8.300 nan 0.000 0.460 144 I N 2.033 122.642 120.570 0.065 0.000 2.406 144 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 144 I C -0.467 175.690 176.117 0.067 0.000 0.999 144 I CA -0.878 60.436 61.300 0.024 0.000 1.124 144 I CB 2.012 39.998 38.000 -0.025 0.000 1.289 144 I HN 0.496 nan 8.210 nan 0.000 0.441 145 K N 7.201 127.632 120.400 0.052 0.000 2.368 145 K HA 0.466 4.785 4.320 -0.001 0.000 0.282 145 K C -1.180 175.466 176.600 0.076 0.000 1.035 145 K CA -0.142 56.185 56.287 0.067 0.000 0.973 145 K CB 0.615 33.138 32.500 0.039 0.000 0.957 145 K HN 0.543 nan 8.250 nan 0.000 0.474 146 L N 5.931 127.233 121.223 0.131 0.000 2.322 146 L HA 0.532 4.872 4.340 -0.001 0.000 0.269 146 L C -2.057 174.879 176.870 0.111 0.000 1.012 146 L CA -2.727 52.194 54.840 0.135 0.000 0.815 146 L CB 1.639 43.832 42.059 0.224 0.000 1.295 146 L HN 0.656 nan 8.230 nan 0.000 0.438 147 P HA 0.050 nan 4.420 nan 0.000 0.271 147 P C -1.223 175.934 177.300 -0.239 0.000 1.220 147 P CA -0.344 62.714 63.100 -0.070 0.000 0.768 147 P CB 0.340 32.000 31.700 -0.067 0.000 0.848 148 N N 4.161 122.556 118.700 -0.508 0.000 2.467 148 N HA 0.123 4.863 4.740 -0.001 0.000 0.262 148 N C -2.003 173.070 175.510 -0.728 0.000 1.234 148 N CA -1.952 50.379 53.050 -1.199 0.000 0.952 148 N CB -0.835 36.830 38.487 -1.371 0.000 1.158 148 N HN 0.119 nan 8.380 nan 0.000 0.463 149 P HA -0.127 nan 4.420 nan 0.000 0.218 149 P C 0.961 178.119 177.300 -0.237 0.000 1.148 149 P CA 2.176 65.064 63.100 -0.353 0.000 0.822 149 P CB -0.087 31.461 31.700 -0.254 0.000 0.784 150 A N -0.385 122.288 122.820 -0.245 0.000 1.902 150 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 150 A C 2.230 179.733 177.584 -0.135 0.000 1.181 150 A CA 1.733 53.678 52.037 -0.153 0.000 0.623 150 A CB -1.303 17.617 19.000 -0.134 0.000 0.818 150 A HN 0.200 nan 8.150 nan 0.000 0.443 151 Q N -0.419 119.280 119.800 -0.169 0.000 2.123 151 Q HA -0.078 4.262 4.340 -0.001 0.000 0.199 151 Q C 2.444 178.383 176.000 -0.101 0.000 0.966 151 Q CA 1.593 57.322 55.803 -0.124 0.000 0.845 151 Q CB -0.144 28.515 28.738 -0.131 0.000 0.907 151 Q HN 0.643 nan 8.270 nan 0.000 0.439 152 S N 0.620 116.249 115.700 -0.119 0.000 2.368 152 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 152 S C 1.714 176.281 174.600 -0.056 0.000 1.030 152 S CA 0.969 59.124 58.200 -0.076 0.000 0.999 152 S CB -0.037 63.120 63.200 -0.072 0.000 0.844 152 S HN 0.226 nan 8.310 nan 0.000 0.459 153 K N 1.833 122.193 120.400 -0.066 0.000 2.057 153 K HA 0.112 4.431 4.320 -0.001 0.000 0.206 153 K C 2.320 178.896 176.600 -0.039 0.000 1.050 153 K CA 1.198 57.457 56.287 -0.046 0.000 0.935 153 K CB -0.814 31.657 32.500 -0.049 0.000 0.715 153 K HN 0.365 nan 8.250 nan 0.000 0.439 154 A N 1.411 124.203 122.820 -0.048 0.000 2.024 154 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 154 A C 1.751 179.316 177.584 -0.032 0.000 1.164 154 A CA 1.665 53.679 52.037 -0.039 0.000 0.643 154 A CB -0.481 18.492 19.000 -0.045 0.000 0.806 154 A HN 0.301 nan 8.150 nan 0.000 0.451 155 N N -1.257 117.422 118.700 -0.035 0.000 2.383 155 N HA 0.256 4.995 4.740 -0.001 0.000 0.192 155 N C 0.942 176.441 175.510 -0.019 0.000 1.141 155 N CA 1.058 54.092 53.050 -0.027 0.000 0.851 155 N CB 0.179 38.648 38.487 -0.030 0.000 0.976 155 N HN 0.542 nan 8.380 nan 0.000 0.465 156 G N 0.087 108.876 108.800 -0.018 0.000 2.148 156 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 156 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 156 G C -0.223 174.675 174.900 -0.004 0.000 0.981 156 G CA -0.024 45.070 45.100 -0.010 0.000 0.670 156 G HN 0.145 nan 8.290 nan 0.000 0.528 157 K N 0.296 120.693 120.400 -0.006 0.000 2.270 157 K HA 0.311 4.631 4.320 -0.001 0.000 0.276 157 K C -1.060 175.545 176.600 0.008 0.000 1.023 157 K CA -1.540 54.750 56.287 0.006 0.000 0.955 157 K CB 1.396 33.901 32.500 0.007 0.000 0.975 157 K HN 0.059 nan 8.250 nan 0.000 0.471 158 P HA -0.116 nan 4.420 nan 0.000 0.220 158 P C -0.394 176.919 177.300 0.022 0.000 1.148 158 P CA 1.189 64.301 63.100 0.020 0.000 0.803 158 P CB 0.409 32.127 31.700 0.029 0.000 0.782 159 N N -0.559 118.160 118.700 0.030 0.000 2.249 159 N HA 0.354 5.094 4.740 -0.001 0.000 0.296 159 N C -0.006 175.514 175.510 0.017 0.000 1.051 159 N CA -0.420 52.648 53.050 0.031 0.000 0.815 159 N CB 2.394 40.917 38.487 0.061 0.000 1.487 159 N HN -0.110 nan 8.380 nan 0.000 0.475 160 G N 0.694 109.488 108.800 -0.009 0.000 2.476 160 G HA2 0.433 4.393 3.960 -0.001 0.000 0.286 160 G HA3 0.433 4.393 3.960 -0.001 0.000 0.286 160 G C 0.262 175.161 174.900 -0.001 0.000 1.177 160 G CA -0.577 44.498 45.100 -0.042 0.000 0.870 160 G HN 0.378 nan 8.290 nan 0.000 0.528 161 L N 1.183 122.412 121.223 0.010 0.000 2.426 161 L HA 0.190 4.529 4.340 -0.001 0.000 0.271 161 L C 1.490 178.455 176.870 0.159 0.000 1.169 161 L CA -0.299 54.586 54.840 0.076 0.000 0.836 161 L CB 0.692 42.867 42.059 0.193 0.000 1.112 161 L HN 0.733 nan 8.230 nan 0.000 0.465 162 T N -1.037 113.559 114.554 0.069 0.000 2.828 162 T HA 0.215 4.565 4.350 -0.001 0.000 0.290 162 T C 1.590 176.367 174.700 0.129 0.000 1.019 162 T CA -0.890 61.273 62.100 0.106 0.000 1.031 162 T CB 1.367 70.238 68.868 0.005 0.000 1.001 162 T HN 0.315 nan 8.240 nan 0.000 0.531 163 I N 1.422 122.035 120.570 0.071 0.000 2.163 163 I HA -0.165 4.005 4.170 -0.001 0.000 0.243 163 I C 2.554 178.615 176.117 -0.093 0.000 1.085 163 I CA 1.787 63.022 61.300 -0.108 0.000 1.347 163 I CB -1.783 36.154 38.000 -0.106 0.000 1.044 163 I HN 0.781 nan 8.210 nan 0.000 0.408 164 N N 0.948 119.620 118.700 -0.047 0.000 2.104 164 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 164 N C 1.888 177.384 175.510 -0.023 0.000 1.024 164 N CA 1.500 54.533 53.050 -0.027 0.000 0.853 164 N CB -0.065 38.416 38.487 -0.010 0.000 1.008 164 N HN 0.369 nan 8.380 nan 0.000 0.424 165 Q N -1.017 118.728 119.800 -0.092 0.000 2.084 165 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 165 Q C 2.082 178.066 176.000 -0.027 0.000 0.978 165 Q CA 1.460 57.138 55.803 -0.207 0.000 0.844 165 Q CB -0.344 27.985 28.738 -0.681 0.000 0.898 165 Q HN 0.519 nan 8.270 nan 0.000 0.426 166 G N 0.369 109.174 108.800 0.008 0.000 2.394 166 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.215 166 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.215 166 G C 1.406 176.320 174.900 0.024 0.000 1.165 166 G CA 0.668 45.801 45.100 0.055 0.000 0.784 166 G HN 0.410 nan 8.290 nan 0.000 0.535 167 A N 0.295 123.101 122.820 -0.025 0.000 2.119 167 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 167 A C 2.193 179.821 177.584 0.074 0.000 1.153 167 A CA 2.094 54.127 52.037 -0.007 0.000 0.692 167 A CB -0.339 18.635 19.000 -0.044 0.000 0.799 167 A HN 0.551 nan 8.150 nan 0.000 0.458 168 T N -4.123 110.492 114.554 0.102 0.000 3.200 168 T HA 0.345 4.695 4.350 -0.001 0.000 0.284 168 T C 1.132 175.936 174.700 0.174 0.000 1.009 168 T CA 0.107 62.300 62.100 0.154 0.000 0.907 168 T CB -0.274 68.702 68.868 0.180 0.000 1.120 168 T HN 0.235 nan 8.240 nan 0.000 0.534 169 I N 0.897 121.559 120.570 0.154 0.000 2.761 169 I HA 0.003 4.173 4.170 -0.001 0.000 0.261 169 I C 1.938 178.113 176.117 0.097 0.000 1.198 169 I CA 0.556 61.948 61.300 0.153 0.000 1.482 169 I CB 0.224 38.329 38.000 0.174 0.000 1.100 169 I HN 0.240 nan 8.210 nan 0.000 0.445 170 S N -0.530 115.234 115.700 0.106 0.000 2.436 170 S HA -0.015 4.455 4.470 -0.001 0.000 0.228 170 S C 1.586 176.250 174.600 0.106 0.000 1.014 170 S CA 0.844 59.098 58.200 0.090 0.000 0.950 170 S CB 0.368 63.626 63.200 0.097 0.000 0.784 170 S HN 0.277 nan 8.310 nan 0.000 0.504 171 V N 1.614 121.612 119.914 0.139 0.000 2.868 171 V HA 0.110 4.230 4.120 -0.001 0.000 0.227 171 V C 1.771 177.978 176.094 0.189 0.000 1.136 171 V CA 0.540 62.948 62.300 0.180 0.000 1.206 171 V CB -0.631 31.317 31.823 0.209 0.000 0.997 171 V HN 0.249 nan 8.190 nan 0.000 0.505 172 N N 0.797 119.621 118.700 0.206 0.000 2.106 172 N HA -0.065 4.675 4.740 -0.001 0.000 0.188 172 N C -0.732 174.842 175.510 0.107 0.000 1.029 172 N CA 1.680 54.879 53.050 0.249 0.000 0.848 172 N CB -1.560 37.166 38.487 0.398 0.000 1.007 172 N HN 0.378 nan 8.380 nan 0.000 0.423 173 P HA -0.027 nan 4.420 nan 0.000 0.217 173 P C 1.631 178.864 177.300 -0.112 0.000 1.151 173 P CA 0.836 63.673 63.100 -0.438 0.000 0.828 173 P CB 0.021 31.385 31.700 -0.560 0.000 0.788 174 L N -1.353 119.861 121.223 -0.016 0.000 2.093 174 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 174 L C 2.328 179.280 176.870 0.137 0.000 1.085 174 L CA 1.716 56.594 54.840 0.064 0.000 0.755 174 L CB -1.714 40.388 42.059 0.072 0.000 0.904 174 L HN 0.043 nan 8.230 nan 0.000 0.435 175 T N 0.328 114.963 114.554 0.135 0.000 2.652 175 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 175 T C 2.048 176.603 174.700 -0.242 0.000 1.039 175 T CA 1.631 63.763 62.100 0.053 0.000 1.153 175 T CB -0.247 68.701 68.868 0.134 0.000 0.863 175 T HN 0.459 nan 8.240 nan 0.000 0.428 176 A N 0.368 123.111 122.820 -0.129 0.000 1.865 176 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 176 A C 2.120 179.645 177.584 -0.099 0.000 1.191 176 A CA 1.940 53.894 52.037 -0.139 0.000 0.623 176 A CB -1.217 17.808 19.000 0.042 0.000 0.826 176 A HN 0.618 nan 8.150 nan 0.000 0.444 177 Y N 0.161 120.416 120.300 -0.075 0.000 2.181 177 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 177 Y C 2.050 177.949 175.900 -0.002 0.000 1.146 177 Y CA 2.028 60.124 58.100 -0.006 0.000 1.164 177 Y CB -0.189 38.277 38.460 0.011 0.000 0.982 177 Y HN 0.225 nan 8.280 nan 0.000 0.515 178 L N -0.858 120.447 121.223 0.135 0.000 2.109 178 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 178 L C 2.457 179.404 176.870 0.128 0.000 1.086 178 L CA 1.132 56.083 54.840 0.185 0.000 0.760 178 L CB -0.412 41.862 42.059 0.358 0.000 0.910 178 L HN 0.301 nan 8.230 nan 0.000 0.437 179 M N -0.694 118.753 119.600 -0.255 0.000 2.159 179 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 179 M C 2.168 178.397 176.300 -0.119 0.000 1.063 179 M CA 1.718 56.833 55.300 -0.309 0.000 1.110 179 M CB -0.253 31.948 32.600 -0.666 0.000 1.374 179 M HN 0.264 nan 8.290 nan 0.000 0.411 180 L N -0.674 120.424 121.223 -0.207 0.000 2.313 180 L HA -0.090 4.249 4.340 -0.001 0.000 0.214 180 L C 2.300 179.115 176.870 -0.091 0.000 1.119 180 L CA 1.345 56.055 54.840 -0.217 0.000 0.809 180 L CB -0.463 41.442 42.059 -0.257 0.000 0.933 180 L HN 0.455 nan 8.230 nan 0.000 0.449 181 T N -7.114 107.393 114.554 -0.078 0.000 2.958 181 T HA -0.022 4.327 4.350 -0.001 0.000 0.256 181 T C 1.453 176.181 174.700 0.046 0.000 0.983 181 T CA -0.097 61.978 62.100 -0.041 0.000 0.924 181 T CB -0.068 68.669 68.868 -0.219 0.000 1.136 181 T HN 0.153 nan 8.240 nan 0.000 0.506 182 H N -0.419 118.629 119.070 -0.036 0.000 2.563 182 H HA 0.393 4.949 4.556 -0.001 0.000 0.264 182 H C 0.708 175.773 175.328 -0.437 0.000 0.957 182 H CA 0.313 56.227 56.048 -0.224 0.000 1.173 182 H CB 0.155 29.744 29.762 -0.288 0.000 1.420 182 H HN 0.460 nan 8.280 nan 0.000 0.551 183 Y N -1.887 118.405 120.300 -0.014 0.000 2.673 183 Y HA 0.294 4.843 4.550 -0.001 0.000 0.278 183 Y C 0.130 175.997 175.900 -0.055 0.000 1.127 183 Y CA 0.464 58.539 58.100 -0.042 0.000 1.261 183 Y CB 0.915 39.391 38.460 0.026 0.000 1.412 183 Y HN 0.011 nan 8.280 nan 0.000 0.496 184 V N 0.909 120.881 119.914 0.097 0.000 2.841 184 V HA 0.406 4.526 4.120 -0.001 0.000 0.310 184 V C -1.222 174.851 176.094 -0.035 0.000 1.090 184 V CA -1.210 61.103 62.300 0.022 0.000 0.930 184 V CB 2.007 33.850 31.823 0.033 0.000 1.014 184 V HN 0.104 nan 8.190 nan 0.000 0.425 185 K N 6.283 126.659 120.400 -0.040 0.000 2.284 185 K HA 0.487 4.807 4.320 -0.001 0.000 0.287 185 K C -0.907 175.632 176.600 -0.101 0.000 1.081 185 K CA -0.428 55.828 56.287 -0.053 0.000 0.910 185 K CB 0.433 32.925 32.500 -0.013 0.000 1.088 185 K HN 0.714 nan 8.250 nan 0.000 0.478 186 L N 4.178 125.248 121.223 -0.254 0.000 2.290 186 L HA 0.186 4.526 4.340 -0.001 0.000 0.284 186 L C 0.266 177.058 176.870 -0.130 0.000 1.078 186 L CA -0.634 54.000 54.840 -0.344 0.000 0.815 186 L CB 1.381 42.888 42.059 -0.920 0.000 1.162 186 L HN 0.621 nan 8.230 nan 0.000 0.435 187 T N 4.711 119.254 114.554 -0.019 0.000 2.761 187 T HA 0.136 4.486 4.350 -0.001 0.000 0.287 187 T C -2.248 172.530 174.700 0.129 0.000 0.931 187 T CA -0.826 61.313 62.100 0.065 0.000 1.164 187 T CB 0.281 69.182 68.868 0.055 0.000 0.876 187 T HN 0.323 nan 8.240 nan 0.000 0.534 188 P HA 0.185 nan 4.420 nan 0.000 0.265 188 P C 1.067 178.425 177.300 0.097 0.000 1.193 188 P CA 0.702 63.933 63.100 0.218 0.000 0.765 188 P CB 0.329 32.121 31.700 0.154 0.000 0.823 189 G N 2.195 111.028 108.800 0.054 0.000 2.179 189 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 189 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 189 G C 0.728 175.617 174.900 -0.018 0.000 0.977 189 G CA 0.691 45.789 45.100 -0.005 0.000 0.641 189 G HN 0.562 nan 8.290 nan 0.000 0.533 190 K N -1.074 119.322 120.400 -0.007 0.000 2.763 190 K HA 0.134 4.454 4.320 -0.001 0.000 0.207 190 K C -0.065 176.549 176.600 0.023 0.000 1.532 190 K CA -0.151 56.153 56.287 0.028 0.000 1.059 190 K CB 0.365 32.908 32.500 0.071 0.000 1.854 190 K HN 0.171 nan 8.250 nan 0.000 0.497 191 D N 0.103 120.526 120.400 0.039 0.000 2.360 191 D HA 0.137 4.776 4.640 -0.001 0.000 0.242 191 D C -0.647 175.664 176.300 0.018 0.000 1.184 191 D CA 0.315 54.385 54.000 0.117 0.000 0.930 191 D CB 0.511 41.340 40.800 0.049 0.000 1.161 191 D HN -0.017 nan 8.370 nan 0.000 0.447 192 W N 0.504 121.825 121.300 0.035 0.000 2.844 192 W HA 0.437 5.097 4.660 -0.001 0.000 0.340 192 W C -0.414 176.171 176.519 0.110 0.000 1.093 192 W CA -1.042 56.327 57.345 0.040 0.000 1.212 192 W CB 0.688 30.160 29.460 0.020 0.000 1.422 192 W HN 0.195 nan 8.180 nan 0.000 0.515 193 F N 1.645 121.740 119.950 0.241 0.000 2.556 193 F HA 0.873 5.400 4.527 -0.000 0.000 0.327 193 F C -1.088 174.852 175.800 0.234 0.000 1.059 193 F CA -1.788 56.319 58.000 0.179 0.000 0.953 193 F CB 1.310 40.365 39.000 0.092 0.000 1.227 193 F HN 0.282 nan 8.300 nan 0.000 0.478 194 I N 2.551 123.309 120.570 0.314 0.000 2.569 194 I HA 0.426 4.596 4.170 -0.001 0.000 0.296 194 I C -1.550 174.752 176.117 0.308 0.000 1.028 194 I CA -0.591 60.830 61.300 0.200 0.000 1.082 194 I CB 1.978 40.074 38.000 0.160 0.000 1.264 194 I HN 0.978 nan 8.210 nan 0.000 0.429 195 Q N 4.609 124.566 119.800 0.261 0.000 2.421 195 Q HA 0.500 4.839 4.340 -0.001 0.000 0.280 195 Q C -1.740 174.378 176.000 0.197 0.000 1.085 195 Q CA -1.014 54.958 55.803 0.282 0.000 0.807 195 Q CB 2.025 30.992 28.738 0.382 0.000 1.405 195 Q HN 0.710 nan 8.270 nan 0.000 0.419 196 N N -0.058 118.748 118.700 0.176 0.000 2.566 196 N HA 0.466 5.205 4.740 -0.001 0.000 0.299 196 N C 0.491 176.084 175.510 0.138 0.000 1.277 196 N CA -0.001 53.125 53.050 0.127 0.000 0.965 196 N CB 0.053 38.591 38.487 0.085 0.000 1.142 196 N HN 1.011 nan 8.380 nan 0.000 0.596 197 G N -2.061 106.796 108.800 0.096 0.000 2.390 197 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.299 197 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.299 197 G C 0.917 175.889 174.900 0.121 0.000 1.002 197 G CA 0.674 45.832 45.100 0.097 0.000 0.979 197 G HN 1.014 nan 8.290 nan 0.000 0.513 198 G N -0.432 108.432 108.800 0.106 0.000 2.470 198 G HA2 0.031 3.991 3.960 -0.001 0.000 0.220 198 G HA3 0.031 3.991 3.960 -0.001 0.000 0.220 198 G C 1.658 176.605 174.900 0.080 0.000 1.121 198 G CA 1.883 47.047 45.100 0.106 0.000 0.766 198 G HN 1.463 nan 8.290 nan 0.000 0.553 199 T N -0.989 113.602 114.554 0.061 0.000 3.122 199 T HA 0.300 4.650 4.350 -0.001 0.000 0.250 199 T C 1.308 176.033 174.700 0.041 0.000 1.067 199 T CA 0.449 62.573 62.100 0.040 0.000 0.966 199 T CB -0.089 68.795 68.868 0.027 0.000 1.002 199 T HN 0.300 nan 8.240 nan 0.000 0.542 200 S N 0.554 116.296 115.700 0.071 0.000 2.600 200 S HA 0.625 5.094 4.470 -0.001 0.000 0.265 200 S C 1.856 176.491 174.600 0.058 0.000 1.325 200 S CA -0.304 57.947 58.200 0.085 0.000 1.002 200 S CB 0.859 64.144 63.200 0.141 0.000 0.921 200 S HN 0.418 nan 8.310 nan 0.000 0.554 201 A N 1.391 124.246 122.820 0.057 0.000 1.883 201 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 201 A C 2.202 179.794 177.584 0.014 0.000 1.186 201 A CA 1.888 53.910 52.037 -0.025 0.000 0.624 201 A CB -1.430 17.615 19.000 0.075 0.000 0.822 201 A HN 0.838 nan 8.150 nan 0.000 0.444 202 V N -0.169 119.872 119.914 0.213 0.000 2.427 202 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 202 V C 2.795 179.005 176.094 0.193 0.000 1.051 202 V CA 1.824 64.284 62.300 0.265 0.000 1.048 202 V CB -1.400 30.557 31.823 0.224 0.000 0.666 202 V HN 0.634 nan 8.190 nan 0.000 0.456 203 G N -0.275 108.639 108.800 0.190 0.000 2.418 203 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 203 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 203 G C 1.678 176.657 174.900 0.132 0.000 1.158 203 G CA 0.788 45.997 45.100 0.182 0.000 0.771 203 G HN 0.462 nan 8.290 nan 0.000 0.545 204 K N -0.668 119.755 120.400 0.039 0.000 2.097 204 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 204 K C 2.181 178.784 176.600 0.004 0.000 1.050 204 K CA 0.872 57.144 56.287 -0.025 0.000 0.938 204 K CB -0.252 32.170 32.500 -0.130 0.000 0.718 204 K HN 0.509 nan 8.250 nan 0.000 0.442 205 Y N 0.570 120.921 120.300 0.084 0.000 2.200 205 Y HA -0.218 4.332 4.550 -0.001 0.000 0.290 205 Y C 2.508 178.440 175.900 0.053 0.000 1.137 205 Y CA 0.577 58.716 58.100 0.066 0.000 1.163 205 Y CB -0.130 38.376 38.460 0.076 0.000 0.988 205 Y HN 0.104 nan 8.280 nan 0.000 0.518 206 A N -0.504 122.452 122.820 0.227 0.000 1.933 206 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 206 A C 2.337 180.087 177.584 0.277 0.000 1.175 206 A CA 1.980 54.108 52.037 0.152 0.000 0.628 206 A CB -0.885 18.177 19.000 0.104 0.000 0.814 206 A HN 0.375 nan 8.150 nan 0.000 0.444 207 S N -0.280 115.574 115.700 0.257 0.000 2.368 207 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 207 S C 2.122 176.783 174.600 0.101 0.000 1.030 207 S CA 1.558 59.882 58.200 0.207 0.000 0.999 207 S CB -0.330 62.937 63.200 0.112 0.000 0.844 207 S HN 0.718 nan 8.310 nan 0.000 0.459 208 Q N 0.453 120.288 119.800 0.059 0.000 2.050 208 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 208 Q C 2.152 178.070 176.000 -0.137 0.000 0.980 208 Q CA 1.272 57.051 55.803 -0.040 0.000 0.840 208 Q CB -0.373 28.355 28.738 -0.017 0.000 0.898 208 Q HN 0.518 nan 8.270 nan 0.000 0.424 209 I N 0.426 120.950 120.570 -0.076 0.000 2.286 209 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 209 I C 2.320 178.344 176.117 -0.155 0.000 1.115 209 I CA 1.048 62.264 61.300 -0.140 0.000 1.392 209 I CB -0.569 37.456 38.000 0.040 0.000 1.065 209 I HN 0.282 nan 8.210 nan 0.000 0.418 210 G N 0.749 109.569 108.800 0.033 0.000 2.422 210 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 210 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 210 G C 1.715 176.557 174.900 -0.097 0.000 1.146 210 G CA 0.696 45.868 45.100 0.120 0.000 0.769 210 G HN 0.308 nan 8.290 nan 0.000 0.547 211 K N -0.066 120.271 120.400 -0.105 0.000 2.025 211 K HA 0.078 4.398 4.320 -0.001 0.000 0.207 211 K C 2.511 178.978 176.600 -0.222 0.000 1.049 211 K CA 0.750 56.948 56.287 -0.149 0.000 0.933 211 K CB -0.272 32.149 32.500 -0.130 0.000 0.714 211 K HN 0.314 nan 8.250 nan 0.000 0.438 212 L N 0.809 121.848 121.223 -0.308 0.000 2.131 212 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 212 L C 1.947 178.653 176.870 -0.273 0.000 1.092 212 L CA 0.999 55.621 54.840 -0.362 0.000 0.759 212 L CB -0.123 41.514 42.059 -0.703 0.000 0.903 212 L HN 0.231 nan 8.230 nan 0.000 0.435 213 L N -1.077 119.904 121.223 -0.404 0.000 2.640 213 L HA 0.140 4.479 4.340 -0.001 0.000 0.230 213 L C 0.492 177.017 176.870 -0.576 0.000 1.123 213 L CA -0.186 54.314 54.840 -0.568 0.000 0.900 213 L CB -0.089 41.319 42.059 -1.084 0.000 1.146 213 L HN 0.317 nan 8.230 nan 0.000 0.484 214 N N 0.774 119.258 118.700 -0.361 0.000 2.758 214 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 214 N C -0.612 174.903 175.510 0.007 0.000 1.076 214 N CA 0.535 53.489 53.050 -0.160 0.000 0.696 214 N CB -1.544 36.892 38.487 -0.084 0.000 0.979 214 N HN 0.258 nan 8.380 nan 0.000 0.550 215 F N 0.301 120.228 119.950 -0.040 0.000 2.404 215 F HA 0.394 4.921 4.527 -0.001 0.000 0.339 215 F C 1.236 176.924 175.800 -0.187 0.000 1.105 215 F CA -1.323 56.654 58.000 -0.038 0.000 1.087 215 F CB 0.766 39.864 39.000 0.164 0.000 1.143 215 F HN -0.082 nan 8.300 nan 0.000 0.491 216 N N 1.586 120.131 118.700 -0.258 0.000 2.503 216 N HA 0.308 5.048 4.740 -0.001 0.000 0.267 216 N C -0.647 174.527 175.510 -0.559 0.000 1.214 216 N CA -0.093 52.495 53.050 -0.770 0.000 0.959 216 N CB 1.687 38.995 38.487 -1.965 0.000 1.142 216 N HN 0.682 nan 8.380 nan 0.000 0.455 217 S N -0.209 115.197 115.700 -0.489 0.000 2.550 217 S HA 0.634 5.104 4.470 -0.001 0.000 0.270 217 S C -0.878 173.686 174.600 -0.061 0.000 1.145 217 S CA -0.917 56.989 58.200 -0.491 0.000 0.852 217 S CB 0.867 63.328 63.200 -1.233 0.000 1.119 217 S HN 0.361 nan 8.310 nan 0.000 0.465 218 I N 2.031 122.609 120.570 0.012 0.000 2.378 218 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 218 I C -0.153 175.986 176.117 0.036 0.000 0.992 218 I CA -0.386 60.977 61.300 0.104 0.000 1.154 218 I CB 2.106 40.242 38.000 0.227 0.000 1.315 218 I HN 0.625 nan 8.210 nan 0.000 0.448 219 S N 4.857 120.589 115.700 0.053 0.000 2.489 219 S HA 0.541 5.011 4.470 -0.001 0.000 0.291 219 S C -0.286 174.371 174.600 0.094 0.000 1.151 219 S CA -0.622 57.627 58.200 0.081 0.000 1.082 219 S CB 1.730 64.972 63.200 0.070 0.000 1.019 219 S HN 0.285 nan 8.310 nan 0.000 0.492 220 V N 5.280 125.253 119.914 0.098 0.000 2.398 220 V HA 0.574 4.694 4.120 -0.001 0.000 0.286 220 V C 0.050 176.181 176.094 0.063 0.000 1.026 220 V CA -0.577 61.770 62.300 0.078 0.000 0.868 220 V CB 0.668 32.536 31.823 0.076 0.000 0.982 220 V HN 0.821 nan 8.190 nan 0.000 0.443 221 I N 1.696 122.291 120.570 0.041 0.000 3.042 221 I HA 0.710 4.880 4.170 -0.001 0.000 0.310 221 I C -0.166 175.960 176.117 0.015 0.000 1.117 221 I CA -1.301 60.018 61.300 0.032 0.000 1.003 221 I CB 2.039 40.057 38.000 0.030 0.000 1.228 221 I HN 0.340 nan 8.210 nan 0.000 0.443 222 R N 1.578 122.087 120.500 0.014 0.000 2.539 222 R HA 0.189 4.529 4.340 -0.001 0.000 0.275 222 R C -0.563 175.736 176.300 -0.001 0.000 1.077 222 R CA -0.500 55.603 56.100 0.005 0.000 1.097 222 R CB 0.482 30.787 30.300 0.009 0.000 1.018 222 R HN 0.616 nan 8.270 nan 0.000 0.483 223 D N 1.623 122.018 120.400 -0.009 0.000 2.357 223 D HA 0.107 4.746 4.640 -0.001 0.000 0.242 223 D C -0.277 176.019 176.300 -0.007 0.000 1.153 223 D CA 0.159 54.151 54.000 -0.013 0.000 0.918 223 D CB 0.736 41.523 40.800 -0.021 0.000 1.181 223 D HN 0.466 nan 8.370 nan 0.000 0.435 224 R N 1.024 121.520 120.500 -0.007 0.000 2.712 224 R HA 0.304 4.644 4.340 -0.001 0.000 0.272 224 R C -2.470 173.827 176.300 -0.004 0.000 1.032 224 R CA -1.232 54.865 56.100 -0.004 0.000 0.874 224 R CB 0.004 30.303 30.300 -0.000 0.000 1.256 224 R HN 0.097 nan 8.270 nan 0.000 0.468 225 P HA -0.147 nan 4.420 nan 0.000 0.215 225 P C 0.317 177.616 177.300 -0.003 0.000 1.153 225 P CA 1.415 64.513 63.100 -0.003 0.000 0.853 225 P CB 0.003 31.702 31.700 -0.002 0.000 0.788 226 N N 0.057 118.756 118.700 -0.002 0.000 2.466 226 N HA 0.001 4.740 4.740 -0.001 0.000 0.251 226 N C 1.095 176.604 175.510 -0.001 0.000 1.164 226 N CA -0.189 52.860 53.050 -0.001 0.000 0.888 226 N CB -0.791 37.695 38.487 -0.001 0.000 1.177 226 N HN 0.020 nan 8.380 nan 0.000 0.498 227 L N 0.876 122.098 121.223 -0.002 0.000 1.971 227 L HA -0.189 4.151 4.340 -0.001 0.000 0.215 227 L C 1.365 178.235 176.870 0.000 0.000 1.072 227 L CA 2.054 56.892 54.840 -0.002 0.000 0.758 227 L CB -0.682 41.374 42.059 -0.006 0.000 0.889 227 L HN 0.119 nan 8.230 nan 0.000 0.433 228 D N -0.641 119.759 120.400 0.001 0.000 2.149 228 D HA -0.255 4.384 4.640 -0.001 0.000 0.198 228 D C 2.019 178.320 176.300 0.001 0.000 0.990 228 D CA 1.575 55.576 54.000 0.003 0.000 0.839 228 D CB 0.008 40.811 40.800 0.004 0.000 0.948 228 D HN 0.646 nan 8.370 nan 0.000 0.460 229 E N 0.636 120.836 120.200 0.000 0.000 2.051 229 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 229 E C 2.167 178.767 176.600 -0.001 0.000 0.991 229 E CA 0.853 57.253 56.400 -0.001 0.000 0.799 229 E CB 0.155 29.854 29.700 -0.001 0.000 0.748 229 E HN -0.017 nan 8.360 nan 0.000 0.449 230 V N 0.545 120.459 119.914 0.001 0.000 2.343 230 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 230 V C 2.424 178.519 176.094 0.002 0.000 1.051 230 V CA 1.412 63.713 62.300 0.002 0.000 1.036 230 V CB -0.269 31.557 31.823 0.004 0.000 0.654 230 V HN 0.226 nan 8.190 nan 0.000 0.451 231 V N 0.307 120.223 119.914 0.002 0.000 2.287 231 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 231 V C 2.712 178.803 176.094 -0.005 0.000 1.053 231 V CA 2.165 64.467 62.300 0.002 0.000 1.027 231 V CB -1.101 30.725 31.823 0.005 0.000 0.646 231 V HN 0.571 nan 8.190 nan 0.000 0.447 232 A N -0.768 122.049 122.820 -0.005 0.000 1.902 232 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 232 A C 2.567 180.144 177.584 -0.011 0.000 1.181 232 A CA 2.250 54.281 52.037 -0.010 0.000 0.623 232 A CB -0.828 18.167 19.000 -0.007 0.000 0.818 232 A HN 0.501 nan 8.150 nan 0.000 0.443 233 S N -0.507 115.188 115.700 -0.008 0.000 2.368 233 S HA -0.096 4.373 4.470 -0.001 0.000 0.225 233 S C 1.912 176.507 174.600 -0.008 0.000 1.030 233 S CA 1.493 59.689 58.200 -0.008 0.000 0.999 233 S CB -0.464 62.733 63.200 -0.005 0.000 0.844 233 S HN 0.489 nan 8.310 nan 0.000 0.459 234 L N 0.429 121.649 121.223 -0.005 0.000 2.156 234 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 234 L C 2.624 179.486 176.870 -0.014 0.000 1.095 234 L CA 1.105 55.944 54.840 -0.002 0.000 0.770 234 L CB -0.374 41.689 42.059 0.008 0.000 0.914 234 L HN 0.259 nan 8.230 nan 0.000 0.439 235 K N -0.083 120.304 120.400 -0.023 0.000 2.097 235 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 235 K C 2.022 178.599 176.600 -0.039 0.000 1.050 235 K CA 1.187 57.451 56.287 -0.039 0.000 0.938 235 K CB 0.006 32.481 32.500 -0.043 0.000 0.718 235 K HN 0.062 nan 8.250 nan 0.000 0.442 236 E N 1.347 121.529 120.200 -0.030 0.000 2.106 236 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 236 E C 1.682 178.263 176.600 -0.032 0.000 0.984 236 E CA 1.038 57.420 56.400 -0.030 0.000 0.806 236 E CB -0.139 29.547 29.700 -0.022 0.000 0.750 236 E HN 0.201 nan 8.360 nan 0.000 0.458 237 L N -1.503 119.706 121.223 -0.024 0.000 2.093 237 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 237 L C 1.685 178.537 176.870 -0.029 0.000 1.085 237 L CA 1.255 56.083 54.840 -0.021 0.000 0.755 237 L CB -0.118 41.937 42.059 -0.006 0.000 0.904 237 L HN 0.498 nan 8.230 nan 0.000 0.435 238 G N -1.836 106.945 108.800 -0.031 0.000 3.288 238 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.219 238 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.219 238 G C 0.223 175.092 174.900 -0.052 0.000 0.944 238 G CA -0.176 44.897 45.100 -0.045 0.000 0.854 238 G HN 0.340 nan 8.290 nan 0.000 0.632 239 A N 0.940 123.735 122.820 -0.042 0.000 2.488 239 A HA 0.578 4.897 4.320 -0.001 0.000 0.249 239 A C 1.559 179.080 177.584 -0.104 0.000 1.083 239 A CA 1.434 53.429 52.037 -0.070 0.000 0.768 239 A CB 0.275 19.254 19.000 -0.035 0.000 1.017 239 A HN 0.513 nan 8.150 nan 0.000 0.496 240 T N 1.798 116.262 114.554 -0.149 0.000 2.812 240 T HA -0.000 4.349 4.350 -0.001 0.000 0.264 240 T C 0.665 175.265 174.700 -0.167 0.000 1.042 240 T CA 1.252 63.247 62.100 -0.175 0.000 1.140 240 T CB -0.051 68.651 68.868 -0.277 0.000 0.870 240 T HN 0.734 nan 8.240 nan 0.000 0.445 241 Q N 0.132 119.858 119.800 -0.125 0.000 2.379 241 Q HA 0.615 4.955 4.340 -0.001 0.000 0.278 241 Q C -1.569 174.415 176.000 -0.026 0.000 1.068 241 Q CA -0.516 55.170 55.803 -0.196 0.000 0.816 241 Q CB 3.173 31.577 28.738 -0.555 0.000 1.387 241 Q HN 0.074 nan 8.270 nan 0.000 0.413 242 V N 2.965 122.888 119.914 0.015 0.000 2.588 242 V HA 0.640 4.760 4.120 -0.001 0.000 0.304 242 V C -0.113 176.045 176.094 0.106 0.000 1.042 242 V CA -0.721 61.616 62.300 0.061 0.000 0.877 242 V CB 1.917 33.757 31.823 0.028 0.000 0.996 242 V HN 0.747 nan 8.190 nan 0.000 0.425 243 I N 1.198 121.832 120.570 0.107 0.000 3.042 243 I HA 0.867 5.036 4.170 -0.001 0.000 0.310 243 I C 0.251 176.365 176.117 -0.005 0.000 1.117 243 I CA -0.585 60.748 61.300 0.054 0.000 1.003 243 I CB 2.659 40.727 38.000 0.113 0.000 1.228 243 I HN 0.647 nan 8.210 nan 0.000 0.443 244 T N -0.846 113.663 114.554 -0.074 0.000 2.816 244 T HA 0.290 4.639 4.350 -0.001 0.000 0.282 244 T C 0.800 175.469 174.700 -0.052 0.000 0.993 244 T CA -0.417 61.648 62.100 -0.059 0.000 0.994 244 T CB 1.308 70.127 68.868 -0.082 0.000 1.025 244 T HN 0.687 nan 8.240 nan 0.000 0.529 245 E N 0.618 120.800 120.200 -0.030 0.000 2.153 245 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 245 E C 1.678 178.254 176.600 -0.040 0.000 0.988 245 E CA 1.098 57.486 56.400 -0.021 0.000 0.811 245 E CB -0.216 29.480 29.700 -0.008 0.000 0.746 245 E HN 0.649 nan 8.360 nan 0.000 0.466 246 D N 0.688 121.052 120.400 -0.060 0.000 2.117 246 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 246 D C 1.944 178.181 176.300 -0.104 0.000 0.982 246 D CA 0.853 54.811 54.000 -0.070 0.000 0.828 246 D CB -0.085 40.671 40.800 -0.072 0.000 0.967 246 D HN 0.298 nan 8.370 nan 0.000 0.464 247 Q N 0.266 119.957 119.800 -0.182 0.000 2.167 247 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 247 Q C 1.887 177.830 176.000 -0.095 0.000 0.970 247 Q CA 0.676 56.295 55.803 -0.307 0.000 0.855 247 Q CB -0.024 28.284 28.738 -0.716 0.000 0.911 247 Q HN 0.106 nan 8.270 nan 0.000 0.438 248 N N 1.054 119.727 118.700 -0.045 0.000 2.166 248 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 248 N C 0.943 176.456 175.510 0.004 0.000 1.019 248 N CA 1.371 54.428 53.050 0.012 0.000 0.856 248 N CB -0.111 38.383 38.487 0.011 0.000 0.993 248 N HN 0.269 nan 8.380 nan 0.000 0.426 249 N N -1.040 117.652 118.700 -0.013 0.000 2.457 249 N HA -0.054 4.686 4.740 -0.001 0.000 0.180 249 N C -0.184 175.323 175.510 -0.005 0.000 1.050 249 N CA -0.011 53.031 53.050 -0.013 0.000 0.906 249 N CB 0.028 38.504 38.487 -0.019 0.000 0.968 249 N HN 0.026 nan 8.380 nan 0.000 0.445 250 S N 1.032 116.737 115.700 0.009 0.000 2.474 250 S HA 0.082 4.552 4.470 -0.001 0.000 0.276 250 S C 1.076 175.698 174.600 0.037 0.000 1.227 250 S CA -0.492 57.724 58.200 0.027 0.000 1.050 250 S CB 1.161 64.392 63.200 0.052 0.000 0.939 250 S HN 0.149 nan 8.310 nan 0.000 0.490 251 K N 3.667 124.073 120.400 0.010 0.000 2.057 251 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 251 K C 1.544 178.140 176.600 -0.007 0.000 1.049 251 K CA 1.384 57.666 56.287 -0.008 0.000 0.931 251 K CB -0.075 32.416 32.500 -0.015 0.000 0.714 251 K HN 0.621 nan 8.250 nan 0.000 0.440 252 E N 0.014 120.224 120.200 0.016 0.000 2.085 252 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 252 E C 1.786 178.400 176.600 0.022 0.000 0.994 252 E CA 1.092 57.502 56.400 0.016 0.000 0.801 252 E CB -0.255 29.468 29.700 0.038 0.000 0.743 252 E HN 0.332 nan 8.360 nan 0.000 0.453 253 F N 1.032 120.922 119.950 -0.100 0.000 2.367 253 F HA 0.052 4.578 4.527 -0.001 0.000 0.298 253 F C 2.131 177.810 175.800 -0.201 0.000 1.094 253 F CA 1.078 58.994 58.000 -0.140 0.000 1.409 253 F CB -0.339 38.591 39.000 -0.116 0.000 1.064 253 F HN 0.007 nan 8.300 nan 0.000 0.528 254 G N 1.183 109.917 108.800 -0.110 0.000 2.529 254 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 254 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 254 G C -0.584 174.109 174.900 -0.344 0.000 1.177 254 G CA 1.047 46.028 45.100 -0.198 0.000 0.773 254 G HN 0.274 nan 8.290 nan 0.000 0.573 255 P HA -0.034 nan 4.420 nan 0.000 0.219 255 P C 1.962 178.976 177.300 -0.476 0.000 1.146 255 P CA 1.496 64.403 63.100 -0.322 0.000 0.808 255 P CB -0.186 31.373 31.700 -0.235 0.000 0.779 256 T N -0.658 113.475 114.554 -0.702 0.000 2.746 256 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 256 T C 1.694 175.599 174.700 -1.325 0.000 1.039 256 T CA 1.097 62.610 62.100 -0.978 0.000 1.142 256 T CB -0.800 67.249 68.868 -1.366 0.000 0.866 256 T HN 0.090 nan 8.240 nan 0.000 0.444 257 I N 0.561 120.371 120.570 -1.267 0.000 2.252 257 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 257 I C 2.553 178.302 176.117 -0.613 0.000 1.102 257 I CA 1.262 61.920 61.300 -1.069 0.000 1.385 257 I CB -0.284 37.361 38.000 -0.592 0.000 1.064 257 I HN 0.159 nan 8.210 nan 0.000 0.414 258 K N 0.667 120.788 120.400 -0.466 0.000 2.103 258 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 258 K C 1.990 178.431 176.600 -0.266 0.000 1.048 258 K CA 1.572 57.673 56.287 -0.310 0.000 0.930 258 K CB -0.159 32.198 32.500 -0.239 0.000 0.716 258 K HN 0.424 nan 8.250 nan 0.000 0.444 259 E N -0.314 119.700 120.200 -0.311 0.000 2.047 259 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 259 E C 1.909 178.485 176.600 -0.039 0.000 0.987 259 E CA 0.882 57.173 56.400 -0.180 0.000 0.799 259 E CB -0.068 29.509 29.700 -0.204 0.000 0.752 259 E HN 0.357 nan 8.360 nan 0.000 0.449 260 W N 0.853 122.035 121.300 -0.197 0.000 2.302 260 W HA -0.197 4.462 4.660 -0.001 0.000 0.320 260 W C 2.123 178.510 176.519 -0.220 0.000 1.241 260 W CA 0.800 58.037 57.345 -0.180 0.000 1.264 260 W CB -1.141 28.137 29.460 -0.304 0.000 1.154 260 W HN 0.120 nan 8.180 nan 0.000 0.483 261 I N -0.236 120.194 120.570 -0.234 0.000 2.286 261 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 261 I C 2.646 178.753 176.117 -0.017 0.000 1.104 261 I CA 1.187 62.262 61.300 -0.375 0.000 1.397 261 I CB -0.656 36.997 38.000 -0.577 0.000 1.072 261 I HN -0.212 nan 8.210 nan 0.000 0.417 262 K N 0.669 121.047 120.400 -0.037 0.000 2.063 262 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 262 K C 2.083 178.722 176.600 0.066 0.000 1.048 262 K CA 1.586 57.879 56.287 0.009 0.000 0.928 262 K CB -0.174 32.311 32.500 -0.026 0.000 0.713 262 K HN 0.359 nan 8.250 nan 0.000 0.442 263 Q N -0.125 119.731 119.800 0.092 0.000 2.297 263 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 263 Q C 1.941 178.031 176.000 0.149 0.000 0.962 263 Q CA 1.247 57.117 55.803 0.111 0.000 0.879 263 Q CB -0.002 28.808 28.738 0.121 0.000 0.947 263 Q HN 0.395 nan 8.270 nan 0.000 0.462 264 S N -0.938 114.901 115.700 0.232 0.000 2.453 264 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 264 S C 1.626 176.344 174.600 0.196 0.000 1.005 264 S CA 1.098 59.463 58.200 0.275 0.000 0.949 264 S CB 0.030 63.567 63.200 0.562 0.000 0.774 264 S HN 0.486 nan 8.310 nan 0.000 0.510 265 G N 0.137 109.038 108.800 0.168 0.000 2.225 265 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.254 265 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.254 265 G C 0.467 175.451 174.900 0.141 0.000 0.988 265 G CA 0.145 45.320 45.100 0.124 0.000 0.625 265 G HN 1.138 nan 8.290 nan 0.000 0.527 266 G N -0.818 108.113 108.800 0.219 0.000 2.828 266 G HA2 0.695 4.654 3.960 -0.001 0.000 0.244 266 G HA3 0.695 4.654 3.960 -0.001 0.000 0.244 266 G C -0.607 174.438 174.900 0.240 0.000 1.365 266 G CA -0.116 45.120 45.100 0.228 0.000 1.041 266 G HN 0.415 nan 8.290 nan 0.000 0.560 267 E N -1.430 118.922 120.200 0.253 0.000 2.367 267 E HA 0.526 4.876 4.350 -0.001 0.000 0.273 267 E C -0.845 175.895 176.600 0.233 0.000 0.903 267 E CA -0.999 55.505 56.400 0.173 0.000 0.764 267 E CB 2.402 32.165 29.700 0.105 0.000 1.252 267 E HN 0.567 nan 8.360 nan 0.000 0.446 268 A N 2.269 125.160 122.820 0.118 0.000 2.415 268 A HA 0.193 4.513 4.320 -0.001 0.000 0.309 268 A C 0.339 178.006 177.584 0.139 0.000 1.356 268 A CA 0.017 52.146 52.037 0.152 0.000 0.998 268 A CB 0.001 19.016 19.000 0.026 0.000 1.145 268 A HN 0.572 nan 8.150 nan 0.000 0.545 269 K N 1.074 121.570 120.400 0.159 0.000 2.354 269 K HA 0.240 4.559 4.320 -0.001 0.000 0.194 269 K C -0.446 176.228 176.600 0.124 0.000 1.045 269 K CA 0.252 56.609 56.287 0.117 0.000 1.026 269 K CB 0.390 32.937 32.500 0.079 0.000 0.866 269 K HN 0.555 nan 8.250 nan 0.000 0.530 270 L N 0.166 121.485 121.223 0.161 0.000 2.436 270 L HA 0.557 4.896 4.340 -0.001 0.000 0.268 270 L C -1.904 175.100 176.870 0.223 0.000 0.974 270 L CA -0.654 54.280 54.840 0.157 0.000 0.826 270 L CB 1.921 44.043 42.059 0.105 0.000 1.291 270 L HN -0.052 nan 8.230 nan 0.000 0.406 271 A N 5.568 128.510 122.820 0.204 0.000 2.365 271 A HA 0.854 5.174 4.320 -0.001 0.000 0.318 271 A C -1.508 176.197 177.584 0.203 0.000 1.091 271 A CA -0.557 51.617 52.037 0.229 0.000 0.763 271 A CB 1.115 20.251 19.000 0.226 0.000 1.248 271 A HN 0.686 nan 8.150 nan 0.000 0.442 272 L N 2.276 123.643 121.223 0.240 0.000 2.305 272 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 272 L C -0.356 176.690 176.870 0.294 0.000 1.013 272 L CA -0.716 54.279 54.840 0.257 0.000 0.819 272 L CB 1.639 43.842 42.059 0.239 0.000 1.227 272 L HN 0.794 nan 8.230 nan 0.000 0.417 273 N N 2.235 121.091 118.700 0.260 0.000 2.407 273 N HA 0.381 5.121 4.740 -0.001 0.000 0.277 273 N C 0.022 175.482 175.510 -0.084 0.000 0.995 273 N CA -0.743 52.379 53.050 0.120 0.000 0.903 273 N CB 1.503 40.053 38.487 0.105 0.000 1.218 273 N HN 0.691 nan 8.380 nan 0.000 0.487 274 C N 1.486 120.663 119.300 -0.204 0.000 3.386 274 C HA 0.505 4.964 4.460 -0.001 0.000 0.279 274 C C 0.846 175.728 174.990 -0.181 0.000 1.508 274 C CA -0.410 58.344 59.018 -0.440 0.000 1.801 274 C CB -1.352 25.947 27.740 -0.735 0.000 2.798 274 C HN 0.475 nan 8.230 nan 0.000 0.605 275 V N 1.089 120.957 119.914 -0.077 0.000 3.090 275 V HA 0.610 4.730 4.120 -0.001 0.000 0.237 275 V C 1.736 177.826 176.094 -0.007 0.000 1.209 275 V CA 1.452 63.736 62.300 -0.028 0.000 1.209 275 V CB -0.606 31.217 31.823 0.001 0.000 0.971 275 V HN 1.049 nan 8.190 nan 0.000 0.477 276 G N -0.156 108.646 108.800 0.005 0.000 2.741 276 G HA2 0.307 4.267 3.960 -0.001 0.000 0.222 276 G HA3 0.307 4.267 3.960 -0.001 0.000 0.222 276 G C 0.600 175.515 174.900 0.026 0.000 1.364 276 G CA -0.383 44.730 45.100 0.022 0.000 0.866 276 G HN 1.747 nan 8.290 nan 0.000 0.555 277 G N -0.753 108.065 108.800 0.031 0.000 2.574 277 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.282 277 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.282 277 G C 1.155 176.064 174.900 0.015 0.000 1.257 277 G CA 1.289 46.404 45.100 0.025 0.000 0.956 277 G HN 1.538 nan 8.290 nan 0.000 0.560 278 K N -0.147 120.258 120.400 0.008 0.000 2.113 278 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 278 K C 2.983 179.582 176.600 -0.002 0.000 1.047 278 K CA 1.821 58.107 56.287 -0.001 0.000 0.928 278 K CB -0.389 32.109 32.500 -0.003 0.000 0.716 278 K HN 0.392 nan 8.250 nan 0.000 0.446 279 S N 0.807 116.511 115.700 0.007 0.000 2.368 279 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 279 S C 2.085 176.694 174.600 0.015 0.000 1.030 279 S CA 1.901 60.108 58.200 0.012 0.000 0.999 279 S CB -0.211 63.001 63.200 0.020 0.000 0.844 279 S HN 0.456 nan 8.310 nan 0.000 0.459 280 S N 0.274 115.985 115.700 0.018 0.000 2.368 280 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 280 S C 1.977 176.568 174.600 -0.016 0.000 1.029 280 S CA 1.657 59.873 58.200 0.027 0.000 0.988 280 S CB -1.525 61.705 63.200 0.050 0.000 0.838 280 S HN 0.547 nan 8.310 nan 0.000 0.462 281 T N 2.151 116.683 114.554 -0.035 0.000 2.665 281 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 281 T C 1.996 176.634 174.700 -0.103 0.000 1.035 281 T CA 1.697 63.744 62.100 -0.088 0.000 1.151 281 T CB -1.248 67.585 68.868 -0.058 0.000 0.862 281 T HN 0.664 nan 8.240 nan 0.000 0.438 282 G N 1.789 110.556 108.800 -0.054 0.000 2.418 282 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 282 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 282 G C 1.606 176.481 174.900 -0.042 0.000 1.158 282 G CA 0.979 46.053 45.100 -0.043 0.000 0.771 282 G HN 0.689 nan 8.290 nan 0.000 0.545 283 I N -1.259 119.300 120.570 -0.019 0.000 2.353 283 I HA 0.205 4.375 4.170 -0.001 0.000 0.248 283 I C 2.781 178.877 176.117 -0.036 0.000 1.119 283 I CA 1.222 62.527 61.300 0.010 0.000 1.417 283 I CB -0.353 37.690 38.000 0.071 0.000 1.078 283 I HN 0.117 nan 8.210 nan 0.000 0.421 284 A N 1.866 124.608 122.820 -0.129 0.000 1.933 284 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 284 A C 2.483 179.840 177.584 -0.377 0.000 1.175 284 A CA 1.452 53.265 52.037 -0.373 0.000 0.628 284 A CB -0.707 17.810 19.000 -0.804 0.000 0.814 284 A HN 0.455 nan 8.150 nan 0.000 0.444 285 R N -0.406 119.932 120.500 -0.270 0.000 2.152 285 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 285 R C 1.449 177.667 176.300 -0.136 0.000 1.117 285 R CA 1.476 57.456 56.100 -0.200 0.000 0.981 285 R CB -0.179 30.035 30.300 -0.142 0.000 0.870 285 R HN 0.494 nan 8.270 nan 0.000 0.451 286 K N 0.135 120.473 120.400 -0.103 0.000 2.444 286 K HA 0.145 4.464 4.320 -0.001 0.000 0.193 286 K C 0.322 176.885 176.600 -0.062 0.000 1.024 286 K CA 0.015 56.252 56.287 -0.083 0.000 1.077 286 K CB 0.303 32.770 32.500 -0.055 0.000 0.833 286 K HN 0.054 nan 8.250 nan 0.000 0.517 287 L N 1.787 122.989 121.223 -0.036 0.000 2.452 287 L HA 0.055 4.395 4.340 -0.001 0.000 0.267 287 L C 0.346 177.218 176.870 0.003 0.000 1.188 287 L CA -0.455 54.397 54.840 0.020 0.000 0.821 287 L CB 0.322 42.444 42.059 0.105 0.000 1.102 287 L HN 0.105 nan 8.230 nan 0.000 0.470 288 N N 0.905 119.617 118.700 0.020 0.000 2.326 288 N HA 0.016 4.756 4.740 -0.001 0.000 0.239 288 N C -0.208 175.335 175.510 0.055 0.000 1.301 288 N CA -0.207 52.856 53.050 0.022 0.000 0.909 288 N CB 0.150 38.655 38.487 0.030 0.000 1.156 288 N HN 0.467 nan 8.380 nan 0.000 0.462 289 N N 1.817 120.548 118.700 0.052 0.000 2.329 289 N HA -0.011 4.729 4.740 -0.001 0.000 0.237 289 N C -0.239 175.322 175.510 0.085 0.000 1.258 289 N CA 0.453 53.548 53.050 0.074 0.000 0.866 289 N CB -0.140 38.385 38.487 0.063 0.000 1.102 289 N HN 0.451 nan 8.380 nan 0.000 0.440 290 N N -2.045 116.716 118.700 0.101 0.000 2.776 290 N HA -0.128 4.612 4.740 -0.001 0.000 0.250 290 N C 0.140 175.703 175.510 0.090 0.000 1.112 290 N CA 1.126 54.227 53.050 0.085 0.000 0.733 290 N CB -1.671 36.853 38.487 0.063 0.000 1.097 290 N HN 0.667 nan 8.380 nan 0.000 0.558 291 G N -0.093 108.794 108.800 0.144 0.000 2.507 291 G HA2 0.550 4.509 3.960 -0.001 0.000 0.271 291 G HA3 0.550 4.509 3.960 -0.001 0.000 0.271 291 G C -0.192 174.758 174.900 0.084 0.000 1.189 291 G CA -0.426 44.772 45.100 0.163 0.000 0.859 291 G HN 0.195 nan 8.290 nan 0.000 0.542 292 L N 1.063 122.324 121.223 0.064 0.000 2.362 292 L HA 0.722 5.061 4.340 -0.001 0.000 0.275 292 L C -0.227 176.666 176.870 0.039 0.000 0.998 292 L CA -0.849 53.966 54.840 -0.042 0.000 0.820 292 L CB 1.970 44.024 42.059 -0.007 0.000 1.270 292 L HN 0.602 nan 8.230 nan 0.000 0.415 293 M N 5.719 125.299 119.600 -0.033 0.000 2.364 293 M HA 0.557 5.036 4.480 -0.001 0.000 0.334 293 M C -1.905 174.414 176.300 0.033 0.000 1.107 293 M CA -0.516 54.849 55.300 0.107 0.000 0.988 293 M CB 1.280 34.063 32.600 0.304 0.000 1.673 293 M HN 0.587 nan 8.290 nan 0.000 0.441 294 L N 4.367 125.623 121.223 0.055 0.000 2.305 294 L HA 0.450 4.790 4.340 -0.001 0.000 0.284 294 L C -0.440 176.526 176.870 0.161 0.000 1.013 294 L CA -0.616 54.252 54.840 0.046 0.000 0.819 294 L CB 1.890 43.908 42.059 -0.069 0.000 1.227 294 L HN 0.708 nan 8.230 nan 0.000 0.417 295 T N 2.307 116.955 114.554 0.157 0.000 2.744 295 T HA 0.240 4.590 4.350 -0.001 0.000 0.291 295 T C 0.263 175.107 174.700 0.240 0.000 0.957 295 T CA -0.013 62.181 62.100 0.156 0.000 1.002 295 T CB 0.437 69.359 68.868 0.089 0.000 0.919 295 T HN 0.564 nan 8.240 nan 0.000 0.468 296 Y N 1.365 121.743 120.300 0.131 0.000 2.527 296 Y HA 0.692 5.241 4.550 -0.001 0.000 0.247 296 Y C 0.446 176.441 175.900 0.157 0.000 1.138 296 Y CA -0.643 57.580 58.100 0.206 0.000 1.228 296 Y CB 0.513 39.120 38.460 0.245 0.000 1.252 296 Y HN 0.703 nan 8.280 nan 0.000 0.531 297 G N -0.483 108.152 108.800 -0.274 0.000 2.559 297 G HA2 0.507 4.467 3.960 -0.001 0.000 0.291 297 G HA3 0.507 4.467 3.960 -0.001 0.000 0.291 297 G C -1.476 173.321 174.900 -0.172 0.000 1.424 297 G CA -0.504 44.460 45.100 -0.228 0.000 0.786 297 G HN 0.543 nan 8.290 nan 0.000 0.485 298 G N -0.885 107.851 108.800 -0.106 0.000 2.701 298 G HA2 0.551 4.511 3.960 -0.001 0.000 0.300 298 G HA3 0.551 4.511 3.960 -0.001 0.000 0.300 298 G C -0.834 174.040 174.900 -0.043 0.000 1.410 298 G CA -0.699 44.362 45.100 -0.065 0.000 1.014 298 G HN 0.629 nan 8.290 nan 0.000 0.509 299 M N 2.624 122.212 119.600 -0.020 0.000 2.589 299 M HA 0.370 4.850 4.480 -0.001 0.000 0.340 299 M C 0.532 176.849 176.300 0.029 0.000 1.308 299 M CA 0.006 55.308 55.300 0.002 0.000 1.332 299 M CB -0.144 32.461 32.600 0.008 0.000 1.219 299 M HN 0.529 nan 8.290 nan 0.000 0.467 300 S N 3.687 119.397 115.700 0.017 0.000 4.516 300 S HA -0.232 4.237 4.470 -0.001 0.000 0.317 300 S C 0.438 175.129 174.600 0.153 0.000 0.757 300 S CA 1.232 59.450 58.200 0.031 0.000 1.250 300 S CB -0.937 62.296 63.200 0.055 0.000 2.234 300 S HN 0.960 nan 8.310 nan 0.000 0.345 301 F N -1.445 118.500 119.950 -0.008 0.000 2.498 301 F HA -0.291 4.236 4.527 -0.000 0.000 0.563 301 F C 1.069 176.865 175.800 -0.007 0.000 0.514 301 F CA 1.518 59.513 58.000 -0.007 0.000 1.189 301 F CB -0.569 38.428 39.000 -0.005 0.000 1.924 301 F HN 0.606 nan 8.300 nan 0.000 0.261 302 Q N 3.279 123.180 119.800 0.170 0.000 2.307 302 Q HA 0.190 4.530 4.340 -0.001 0.000 0.261 302 Q C -1.975 174.069 176.000 0.072 0.000 1.051 302 Q CA -1.538 54.328 55.803 0.105 0.000 0.911 302 Q CB 0.671 29.450 28.738 0.068 0.000 1.227 302 Q HN 0.087 nan 8.270 nan 0.000 0.418 303 P HA 0.046 nan 4.420 nan 0.000 0.274 303 P C -0.490 176.842 177.300 0.053 0.000 1.246 303 P CA -0.365 62.770 63.100 0.057 0.000 0.795 303 P CB 0.749 32.485 31.700 0.060 0.000 1.006 304 V N 1.782 121.731 119.914 0.059 0.000 2.439 304 V HA 0.115 4.235 4.120 -0.001 0.000 0.271 304 V C 0.616 176.763 176.094 0.088 0.000 1.040 304 V CA 0.553 62.898 62.300 0.075 0.000 1.002 304 V CB -0.195 31.685 31.823 0.095 0.000 1.000 304 V HN 0.562 nan 8.190 nan 0.000 0.477 305 T N 7.042 121.639 114.554 0.071 0.000 2.772 305 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 305 T C -0.407 174.321 174.700 0.047 0.000 0.994 305 T CA -0.308 61.830 62.100 0.062 0.000 0.951 305 T CB 0.723 69.612 68.868 0.036 0.000 0.933 305 T HN 0.298 nan 8.240 nan 0.000 0.447 306 I N 4.463 125.080 120.570 0.079 0.000 2.498 306 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 306 I C -2.386 173.738 176.117 0.012 0.000 1.032 306 I CA -3.155 58.141 61.300 -0.007 0.000 1.073 306 I CB 1.427 39.431 38.000 0.008 0.000 1.251 306 I HN 0.339 nan 8.210 nan 0.000 0.426 307 P HA 0.233 nan 4.420 nan 0.000 0.271 307 P C 1.004 178.316 177.300 0.021 0.000 1.216 307 P CA -0.043 63.045 63.100 -0.019 0.000 0.771 307 P CB 0.634 32.302 31.700 -0.053 0.000 0.864 308 T N 0.954 115.566 114.554 0.097 0.000 2.685 308 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 308 T C 1.831 176.551 174.700 0.034 0.000 1.034 308 T CA 2.259 64.440 62.100 0.135 0.000 1.149 308 T CB -0.709 68.198 68.868 0.064 0.000 0.860 308 T HN 0.665 nan 8.240 nan 0.000 0.449 309 S N 1.789 117.490 115.700 0.002 0.000 2.400 309 S HA -0.072 4.398 4.470 -0.001 0.000 0.232 309 S C 2.064 176.657 174.600 -0.012 0.000 1.025 309 S CA 0.971 59.176 58.200 0.009 0.000 0.993 309 S CB -0.845 62.489 63.200 0.223 0.000 0.808 309 S HN 0.493 nan 8.310 nan 0.000 0.478 310 L N -0.648 120.529 121.223 -0.076 0.000 2.027 310 L HA -0.071 4.268 4.340 -0.001 0.000 0.206 310 L C 2.677 179.535 176.870 -0.019 0.000 1.074 310 L CA 1.762 56.520 54.840 -0.137 0.000 0.745 310 L CB -0.859 40.940 42.059 -0.434 0.000 0.898 310 L HN 0.301 nan 8.230 nan 0.000 0.433 311 Y N 0.247 120.603 120.300 0.094 0.000 2.114 311 Y HA -0.265 4.284 4.550 -0.001 0.000 0.284 311 Y C 2.542 178.418 175.900 -0.041 0.000 1.143 311 Y CA 1.282 59.432 58.100 0.084 0.000 1.135 311 Y CB -0.206 38.282 38.460 0.046 0.000 0.980 311 Y HN 0.040 nan 8.280 nan 0.000 0.499 312 I N -1.168 119.378 120.570 -0.040 0.000 2.110 312 I HA -0.279 3.891 4.170 -0.001 0.000 0.236 312 I C 1.794 177.771 176.117 -0.235 0.000 1.068 312 I CA 1.594 62.719 61.300 -0.292 0.000 1.333 312 I CB -0.573 36.988 38.000 -0.733 0.000 1.054 312 I HN 0.116 nan 8.210 nan 0.000 0.402 313 F N 0.597 120.591 119.950 0.073 0.000 2.512 313 F HA 0.015 4.542 4.527 -0.000 0.000 0.296 313 F C 2.031 177.856 175.800 0.041 0.000 1.110 313 F CA 0.304 58.331 58.000 0.044 0.000 1.446 313 F CB -0.064 38.950 39.000 0.023 0.000 1.092 313 F HN -0.075 nan 8.300 nan 0.000 0.554 314 K N -0.181 120.326 120.400 0.179 0.000 2.358 314 K HA 0.062 4.381 4.320 -0.001 0.000 0.197 314 K C 0.096 176.778 176.600 0.136 0.000 1.025 314 K CA 0.016 56.382 56.287 0.131 0.000 1.104 314 K CB -0.425 32.125 32.500 0.083 0.000 0.855 314 K HN 0.035 nan 8.250 nan 0.000 0.531 315 N N 1.298 120.081 118.700 0.139 0.000 2.727 315 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 315 N C -0.751 174.863 175.510 0.173 0.000 1.048 315 N CA 0.093 53.225 53.050 0.138 0.000 0.714 315 N CB -1.735 36.811 38.487 0.098 0.000 0.959 315 N HN 0.212 nan 8.380 nan 0.000 0.544 316 F N 0.503 120.470 119.950 0.027 0.000 2.459 316 F HA 0.421 4.948 4.527 -0.001 0.000 0.346 316 F C 0.598 176.464 175.800 0.110 0.000 1.128 316 F CA 0.235 58.228 58.000 -0.011 0.000 1.268 316 F CB 0.708 39.592 39.000 -0.194 0.000 1.161 316 F HN 0.091 nan 8.300 nan 0.000 0.583 317 T N 4.461 118.548 114.554 -0.779 0.000 2.848 317 T HA 0.345 4.694 4.350 -0.001 0.000 0.285 317 T C -1.059 173.069 174.700 -0.953 0.000 0.995 317 T CA -0.675 61.084 62.100 -0.567 0.000 0.970 317 T CB 1.394 70.123 68.868 -0.232 0.000 0.976 317 T HN 0.589 nan 8.240 nan 0.000 0.441 318 S N 1.644 117.065 115.700 -0.464 0.000 2.456 318 S HA 0.818 5.288 4.470 -0.001 0.000 0.316 318 S C -0.453 174.110 174.600 -0.062 0.000 1.089 318 S CA -0.433 57.638 58.200 -0.216 0.000 1.101 318 S CB 0.340 63.606 63.200 0.109 0.000 0.995 318 S HN 0.961 nan 8.310 nan 0.000 0.468 319 A N 3.466 126.263 122.820 -0.038 0.000 2.524 319 A HA 0.974 5.294 4.320 -0.001 0.000 0.286 319 A C 0.073 177.676 177.584 0.033 0.000 1.203 319 A CA -0.528 51.509 52.037 -0.001 0.000 0.736 319 A CB 0.969 19.962 19.000 -0.010 0.000 1.322 319 A HN 0.984 nan 8.150 nan 0.000 0.424 320 G N -1.415 107.418 108.800 0.055 0.000 2.489 320 G HA2 0.633 4.593 3.960 -0.001 0.000 0.327 320 G HA3 0.633 4.593 3.960 -0.001 0.000 0.327 320 G C -1.575 173.425 174.900 0.168 0.000 1.189 320 G CA -0.454 44.709 45.100 0.103 0.000 0.962 320 G HN 0.997 nan 8.290 nan 0.000 0.486 321 F N 0.405 120.408 119.950 0.089 0.000 2.573 321 F HA 0.643 5.170 4.527 -0.000 0.000 0.316 321 F C -2.095 173.893 175.800 0.314 0.000 1.148 321 F CA -1.240 56.849 58.000 0.148 0.000 0.940 321 F CB 2.057 41.096 39.000 0.064 0.000 1.214 321 F HN 0.474 nan 8.300 nan 0.000 0.448 322 W N 7.697 128.678 121.300 -0.533 0.000 2.802 322 W HA 0.381 5.041 4.660 -0.001 0.000 0.331 322 W C -0.436 175.763 176.519 -0.534 0.000 1.021 322 W CA -1.249 55.906 57.345 -0.316 0.000 1.259 322 W CB 1.325 30.699 29.460 -0.143 0.000 1.323 322 W HN 0.452 nan 8.180 nan 0.000 0.432 323 V N 4.790 124.562 119.914 -0.238 0.000 2.427 323 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 323 V C 1.824 177.710 176.094 -0.346 0.000 1.051 323 V CA 3.192 65.337 62.300 -0.257 0.000 1.048 323 V CB -0.289 31.638 31.823 0.173 0.000 0.666 323 V HN 0.688 nan 8.190 nan 0.000 0.456 324 T N -0.048 114.170 114.554 -0.559 0.000 2.665 324 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 324 T C 1.803 176.056 174.700 -0.744 0.000 1.035 324 T CA 2.131 63.821 62.100 -0.685 0.000 1.151 324 T CB -0.243 68.046 68.868 -0.966 0.000 0.862 324 T HN 0.597 nan 8.240 nan 0.000 0.438 325 E N 0.737 120.332 120.200 -1.008 0.000 2.072 325 E HA -0.025 4.324 4.350 -0.001 0.000 0.190 325 E C 1.999 178.420 176.600 -0.298 0.000 0.982 325 E CA 0.552 56.614 56.400 -0.563 0.000 0.803 325 E CB -0.588 28.913 29.700 -0.332 0.000 0.755 325 E HN 0.316 nan 8.360 nan 0.000 0.453 326 L N 0.095 121.147 121.223 -0.285 0.000 2.042 326 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 326 L C 1.739 178.521 176.870 -0.147 0.000 1.076 326 L CA 1.734 56.467 54.840 -0.179 0.000 0.749 326 L CB -0.180 41.751 42.059 -0.214 0.000 0.893 326 L HN 0.259 nan 8.230 nan 0.000 0.432 327 L N -1.189 119.935 121.223 -0.165 0.000 2.607 327 L HA 0.049 4.389 4.340 -0.001 0.000 0.228 327 L C 2.159 178.977 176.870 -0.087 0.000 1.123 327 L CA -0.022 54.753 54.840 -0.109 0.000 0.890 327 L CB -0.369 41.639 42.059 -0.085 0.000 1.103 327 L HN 0.252 nan 8.230 nan 0.000 0.468 328 K N 1.032 121.355 120.400 -0.129 0.000 2.044 328 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 328 K C 0.489 177.046 176.600 -0.071 0.000 1.049 328 K CA 1.245 57.462 56.287 -0.118 0.000 0.927 328 K CB 0.230 32.625 32.500 -0.174 0.000 0.713 328 K HN 0.292 nan 8.250 nan 0.000 0.443 329 N N 0.526 119.187 118.700 -0.065 0.000 2.642 329 N HA 0.056 4.796 4.740 -0.001 0.000 0.308 329 N C -1.479 174.013 175.510 -0.031 0.000 1.914 329 N CA -0.008 53.017 53.050 -0.042 0.000 0.893 329 N CB 0.659 39.115 38.487 -0.052 0.000 1.322 329 N HN 0.193 nan 8.380 nan 0.000 0.490 330 N N 0.461 119.143 118.700 -0.029 0.000 2.716 330 N HA 0.142 4.882 4.740 -0.001 0.000 0.245 330 N C 0.674 176.164 175.510 -0.033 0.000 1.495 330 N CA -0.140 52.891 53.050 -0.032 0.000 0.759 330 N CB 0.695 39.154 38.487 -0.046 0.000 1.261 330 N HN -0.079 nan 8.380 nan 0.000 0.515 331 K N 0.298 120.686 120.400 -0.020 0.000 2.063 331 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 331 K C 1.542 178.118 176.600 -0.040 0.000 1.048 331 K CA 1.186 57.456 56.287 -0.028 0.000 0.928 331 K CB 0.116 32.604 32.500 -0.020 0.000 0.713 331 K HN 0.491 nan 8.250 nan 0.000 0.442 332 E N 0.861 121.040 120.200 -0.034 0.000 2.077 332 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 332 E C 2.017 178.589 176.600 -0.046 0.000 0.989 332 E CA 0.871 57.250 56.400 -0.036 0.000 0.800 332 E CB 0.061 29.746 29.700 -0.024 0.000 0.746 332 E HN 0.119 nan 8.360 nan 0.000 0.452 333 L N 1.525 122.717 121.223 -0.051 0.000 2.072 333 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 333 L C 2.386 179.209 176.870 -0.078 0.000 1.079 333 L CA 1.830 56.628 54.840 -0.069 0.000 0.752 333 L CB -0.463 41.530 42.059 -0.110 0.000 0.906 333 L HN -0.017 nan 8.230 nan 0.000 0.436 334 K N -1.427 118.930 120.400 -0.072 0.000 2.032 334 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 334 K C 1.918 178.468 176.600 -0.084 0.000 1.048 334 K CA 2.068 58.313 56.287 -0.070 0.000 0.927 334 K CB -0.241 32.222 32.500 -0.061 0.000 0.712 334 K HN 0.340 nan 8.250 nan 0.000 0.441 335 T N -0.158 114.349 114.554 -0.079 0.000 2.737 335 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 335 T C 1.924 176.558 174.700 -0.110 0.000 1.038 335 T CA 1.593 63.643 62.100 -0.083 0.000 1.144 335 T CB -0.327 68.501 68.868 -0.067 0.000 0.866 335 T HN 0.312 nan 8.240 nan 0.000 0.434 336 S N 0.185 115.819 115.700 -0.110 0.000 2.382 336 S HA -0.145 4.325 4.470 -0.001 0.000 0.228 336 S C 2.164 176.625 174.600 -0.232 0.000 1.027 336 S CA 1.914 60.031 58.200 -0.139 0.000 0.991 336 S CB -0.629 62.514 63.200 -0.094 0.000 0.823 336 S HN 0.546 nan 8.310 nan 0.000 0.469 337 T N 2.492 116.909 114.554 -0.229 0.000 2.770 337 T HA 0.050 4.399 4.350 -0.001 0.000 0.263 337 T C 1.677 176.153 174.700 -0.372 0.000 1.039 337 T CA 0.966 62.843 62.100 -0.371 0.000 1.142 337 T CB -0.415 68.332 68.868 -0.201 0.000 0.868 337 T HN 0.179 nan 8.240 nan 0.000 0.435 338 L N 2.322 123.414 121.223 -0.219 0.000 2.013 338 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 338 L C 2.108 178.861 176.870 -0.196 0.000 1.073 338 L CA 1.667 56.408 54.840 -0.164 0.000 0.753 338 L CB -1.240 40.765 42.059 -0.091 0.000 0.890 338 L HN 0.182 nan 8.230 nan 0.000 0.432 339 N N -0.813 117.762 118.700 -0.207 0.000 2.104 339 N HA -0.227 4.512 4.740 -0.001 0.000 0.190 339 N C 1.839 177.159 175.510 -0.317 0.000 1.024 339 N CA 1.148 54.075 53.050 -0.205 0.000 0.853 339 N CB -0.218 38.162 38.487 -0.177 0.000 1.008 339 N HN 0.399 nan 8.380 nan 0.000 0.424 340 Q N 0.547 120.055 119.800 -0.488 0.000 2.079 340 Q HA 0.024 4.364 4.340 -0.001 0.000 0.200 340 Q C 1.768 177.281 176.000 -0.812 0.000 0.974 340 Q CA 1.022 56.344 55.803 -0.802 0.000 0.840 340 Q CB -0.140 27.940 28.738 -1.096 0.000 0.898 340 Q HN 0.240 nan 8.270 nan 0.000 0.430 341 I N 0.166 120.410 120.570 -0.543 0.000 2.202 341 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 341 I C 2.239 178.235 176.117 -0.201 0.000 1.091 341 I CA 1.127 62.219 61.300 -0.347 0.000 1.368 341 I CB -1.092 36.741 38.000 -0.277 0.000 1.058 341 I HN 0.278 nan 8.210 nan 0.000 0.410 342 I N 1.206 121.723 120.570 -0.088 0.000 2.163 342 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 342 I C 2.772 178.917 176.117 0.045 0.000 1.085 342 I CA 1.620 62.958 61.300 0.064 0.000 1.347 342 I CB -0.464 37.553 38.000 0.028 0.000 1.044 342 I HN 0.141 nan 8.210 nan 0.000 0.408 343 A N 0.161 122.929 122.820 -0.087 0.000 1.902 343 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 343 A C 2.075 179.710 177.584 0.084 0.000 1.181 343 A CA 1.342 53.344 52.037 -0.058 0.000 0.623 343 A CB -0.923 17.964 19.000 -0.188 0.000 0.818 343 A HN 0.532 nan 8.150 nan 0.000 0.443 344 W N -0.962 120.294 121.300 -0.073 0.000 2.363 344 W HA -0.090 4.569 4.660 -0.000 0.000 0.296 344 W C 2.145 178.664 176.519 -0.000 0.000 1.212 344 W CA 0.634 57.933 57.345 -0.077 0.000 1.260 344 W CB -1.285 28.079 29.460 -0.160 0.000 1.131 344 W HN 0.578 nan 8.180 nan 0.000 0.530 345 Y N 0.363 120.798 120.300 0.225 0.000 2.163 345 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 345 Y C 2.443 178.408 175.900 0.108 0.000 1.136 345 Y CA 1.253 59.443 58.100 0.150 0.000 1.147 345 Y CB -0.373 38.162 38.460 0.125 0.000 0.987 345 Y HN -0.043 nan 8.280 nan 0.000 0.509 346 E N 0.210 120.563 120.200 0.255 0.000 2.160 346 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 346 E C 1.487 178.161 176.600 0.124 0.000 0.991 346 E CA 1.358 57.844 56.400 0.143 0.000 0.810 346 E CB -0.105 29.649 29.700 0.090 0.000 0.742 346 E HN 0.583 nan 8.360 nan 0.000 0.466 347 E N -0.781 119.509 120.200 0.151 0.000 2.489 347 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 347 E C 0.869 177.537 176.600 0.113 0.000 1.057 347 E CA 0.279 56.755 56.400 0.126 0.000 0.866 347 E CB 0.556 30.348 29.700 0.154 0.000 0.916 347 E HN 0.342 nan 8.360 nan 0.000 0.500 348 G N 1.853 110.737 108.800 0.140 0.000 2.160 348 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.251 348 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.251 348 G C 0.777 175.726 174.900 0.081 0.000 1.008 348 G CA 0.732 45.902 45.100 0.117 0.000 0.724 348 G HN 0.260 nan 8.290 nan 0.000 0.514 349 K N -1.421 119.020 120.400 0.068 0.000 2.367 349 K HA 0.422 4.742 4.320 -0.001 0.000 0.194 349 K C 0.455 176.980 176.600 -0.126 0.000 1.027 349 K CA 0.071 56.317 56.287 -0.069 0.000 1.075 349 K CB 0.528 32.927 32.500 -0.169 0.000 0.845 349 K HN 0.328 nan 8.250 nan 0.000 0.529 350 L N 0.102 121.336 121.223 0.018 0.000 2.386 350 L HA 0.355 4.695 4.340 -0.001 0.000 0.271 350 L C -1.082 175.953 176.870 0.275 0.000 0.993 350 L CA -0.223 54.642 54.840 0.042 0.000 0.819 350 L CB 2.391 44.380 42.059 -0.118 0.000 1.294 350 L HN -0.256 nan 8.230 nan 0.000 0.414 351 T N 2.529 117.253 114.554 0.284 0.000 2.848 351 T HA 0.515 4.865 4.350 -0.001 0.000 0.285 351 T C -1.216 173.709 174.700 0.375 0.000 0.995 351 T CA -0.732 61.562 62.100 0.323 0.000 0.970 351 T CB 0.562 69.520 68.868 0.151 0.000 0.976 351 T HN 0.740 nan 8.240 nan 0.000 0.441 352 D N 3.182 123.822 120.400 0.399 0.000 2.313 352 D HA 0.461 5.100 4.640 -0.001 0.000 0.247 352 D C 0.272 176.619 176.300 0.078 0.000 1.094 352 D CA -0.595 53.575 54.000 0.283 0.000 0.925 352 D CB 1.021 41.989 40.800 0.280 0.000 1.188 352 D HN 0.633 nan 8.370 nan 0.000 0.430 353 A N 1.886 124.699 122.820 -0.011 0.000 2.462 353 A HA 0.177 4.497 4.320 -0.001 0.000 0.243 353 A C 0.471 178.067 177.584 0.020 0.000 1.076 353 A CA -0.529 51.499 52.037 -0.015 0.000 0.773 353 A CB 0.179 19.151 19.000 -0.046 0.000 1.010 353 A HN 0.394 nan 8.150 nan 0.000 0.493 354 K N 2.073 122.480 120.400 0.011 0.000 2.412 354 K HA 0.213 4.533 4.320 -0.001 0.000 0.281 354 K C 0.171 176.776 176.600 0.007 0.000 1.027 354 K CA 0.287 56.579 56.287 0.010 0.000 0.989 354 K CB 0.708 33.209 32.500 0.002 0.000 0.935 354 K HN 0.630 nan 8.250 nan 0.000 0.475 355 S N 2.211 117.915 115.700 0.006 0.000 2.610 355 S HA 0.343 4.813 4.470 -0.001 0.000 0.273 355 S C 0.600 175.187 174.600 -0.022 0.000 1.274 355 S CA -0.713 57.486 58.200 -0.003 0.000 1.023 355 S CB 0.585 63.784 63.200 -0.002 0.000 0.962 355 S HN 0.337 nan 8.310 nan 0.000 0.523 356 I N 2.551 123.102 120.570 -0.032 0.000 2.379 356 I HA 0.129 4.299 4.170 -0.001 0.000 0.290 356 I C 0.422 176.493 176.117 -0.077 0.000 1.063 356 I CA 0.330 61.600 61.300 -0.051 0.000 1.351 356 I CB 0.327 38.296 38.000 -0.052 0.000 1.410 356 I HN 0.533 nan 8.210 nan 0.000 0.505 357 E N 5.069 125.220 120.200 -0.082 0.000 2.156 357 E HA 0.421 4.771 4.350 -0.001 0.000 0.279 357 E C -0.807 175.712 176.600 -0.134 0.000 0.965 357 E CA -0.591 55.745 56.400 -0.108 0.000 0.789 357 E CB 1.542 31.192 29.700 -0.084 0.000 1.098 357 E HN 0.429 nan 8.360 nan 0.000 0.397 358 T N 3.183 117.623 114.554 -0.190 0.000 2.833 358 T HA 0.222 4.572 4.350 -0.001 0.000 0.297 358 T C -0.600 173.951 174.700 -0.249 0.000 1.015 358 T CA -0.663 61.311 62.100 -0.209 0.000 0.963 358 T CB 0.528 69.248 68.868 -0.247 0.000 0.955 358 T HN 0.205 nan 8.240 nan 0.000 0.449 359 L N 4.776 125.882 121.223 -0.194 0.000 2.319 359 L HA 0.449 4.788 4.340 -0.001 0.000 0.280 359 L C -0.584 176.172 176.870 -0.189 0.000 1.099 359 L CA -0.640 54.083 54.840 -0.194 0.000 0.828 359 L CB 0.043 42.021 42.059 -0.135 0.000 1.150 359 L HN 0.637 nan 8.230 nan 0.000 0.442 360 Y N 4.469 124.542 120.300 -0.378 0.000 2.436 360 Y HA 0.204 4.754 4.550 -0.001 0.000 0.336 360 Y C 0.480 176.293 175.900 -0.147 0.000 1.049 360 Y CA 0.103 58.022 58.100 -0.302 0.000 1.294 360 Y CB 0.797 38.996 38.460 -0.435 0.000 1.179 360 Y HN 0.804 nan 8.280 nan 0.000 0.520 361 D N 3.051 122.998 120.400 -0.755 0.000 2.431 361 D HA 0.150 4.790 4.640 -0.001 0.000 0.227 361 D C 1.675 177.590 176.300 -0.642 0.000 1.030 361 D CA 1.328 55.011 54.000 -0.528 0.000 0.897 361 D CB 0.457 41.077 40.800 -0.300 0.000 1.058 361 D HN 0.927 nan 8.370 nan 0.000 0.500 362 G N -0.076 108.136 108.800 -0.980 0.000 2.213 362 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.236 362 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.236 362 G C 1.294 176.085 174.900 -0.181 0.000 0.991 362 G CA 1.159 45.984 45.100 -0.458 0.000 0.629 362 G HN 0.412 nan 8.290 nan 0.000 0.517 363 T N -2.373 112.069 114.554 -0.187 0.000 3.081 363 T HA 0.418 4.767 4.350 -0.001 0.000 0.255 363 T C 0.687 175.359 174.700 -0.048 0.000 1.113 363 T CA 1.454 63.500 62.100 -0.090 0.000 1.082 363 T CB 0.488 69.302 68.868 -0.091 0.000 0.939 363 T HN 0.589 nan 8.240 nan 0.000 0.506 364 K N 1.571 121.951 120.400 -0.034 0.000 2.535 364 K HA 0.480 4.800 4.320 -0.001 0.000 0.250 364 K C -3.236 173.422 176.600 0.097 0.000 0.948 364 K CA -2.350 53.941 56.287 0.006 0.000 0.796 364 K CB 1.891 34.372 32.500 -0.031 0.000 1.216 364 K HN -0.139 nan 8.250 nan 0.000 0.432 365 P HA -0.106 nan 4.420 nan 0.000 0.261 365 P C 0.567 177.886 177.300 0.032 0.000 1.173 365 P CA -0.121 63.031 63.100 0.085 0.000 0.760 365 P CB 0.476 32.160 31.700 -0.028 0.000 0.783 366 L N 4.882 126.166 121.223 0.101 0.000 2.042 366 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 366 L C 2.449 179.369 176.870 0.083 0.000 1.076 366 L CA 1.904 56.726 54.840 -0.031 0.000 0.749 366 L CB -1.249 40.676 42.059 -0.224 0.000 0.893 366 L HN 0.576 nan 8.230 nan 0.000 0.432 367 H N -1.201 117.935 119.070 0.109 0.000 2.421 367 H HA -0.141 4.415 4.556 -0.001 0.000 0.298 367 H C 1.675 177.075 175.328 0.120 0.000 1.087 367 H CA 1.601 57.733 56.048 0.139 0.000 1.330 367 H CB -0.429 29.393 29.762 0.100 0.000 1.388 367 H HN 0.557 nan 8.280 nan 0.000 0.526 368 E N 0.500 120.383 120.200 -0.527 0.000 2.150 368 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 368 E C 2.377 178.888 176.600 -0.149 0.000 0.985 368 E CA 0.758 56.970 56.400 -0.313 0.000 0.814 368 E CB 0.088 29.582 29.700 -0.342 0.000 0.752 368 E HN 0.281 nan 8.360 nan 0.000 0.466 369 L N -0.159 120.967 121.223 -0.163 0.000 2.012 369 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 369 L C 2.075 178.735 176.870 -0.349 0.000 1.073 369 L CA 1.701 56.387 54.840 -0.257 0.000 0.748 369 L CB -0.599 41.257 42.059 -0.338 0.000 0.891 369 L HN 0.170 nan 8.230 nan 0.000 0.431 370 Y N -0.930 119.213 120.300 -0.262 0.000 2.314 370 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 370 Y C 2.667 178.443 175.900 -0.206 0.000 1.129 370 Y CA 0.968 58.833 58.100 -0.391 0.000 1.201 370 Y CB -0.291 37.792 38.460 -0.628 0.000 0.999 370 Y HN 0.234 nan 8.280 nan 0.000 0.541 371 Q N 0.109 119.947 119.800 0.064 0.000 2.050 371 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 371 Q C 1.593 177.598 176.000 0.008 0.000 0.980 371 Q CA 1.699 57.546 55.803 0.073 0.000 0.840 371 Q CB -0.163 28.640 28.738 0.107 0.000 0.898 371 Q HN 0.449 nan 8.270 nan 0.000 0.424 372 D N -0.273 120.102 120.400 -0.043 0.000 2.104 372 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 372 D C 1.833 178.090 176.300 -0.072 0.000 0.994 372 D CA 1.470 55.434 54.000 -0.061 0.000 0.830 372 D CB -0.626 40.119 40.800 -0.092 0.000 0.959 372 D HN 0.395 nan 8.370 nan 0.000 0.452 373 G N 0.541 109.268 108.800 -0.122 0.000 2.442 373 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 373 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 373 G C 1.864 176.737 174.900 -0.045 0.000 1.141 373 G CA 0.861 45.887 45.100 -0.123 0.000 0.763 373 G HN 0.244 nan 8.290 nan 0.000 0.554 374 V N 1.542 121.451 119.914 -0.007 0.000 2.261 374 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 374 V C 3.344 179.456 176.094 0.030 0.000 1.047 374 V CA 2.046 64.375 62.300 0.047 0.000 1.015 374 V CB -0.949 30.929 31.823 0.093 0.000 0.642 374 V HN 0.468 nan 8.190 nan 0.000 0.446 375 A N 0.232 123.063 122.820 0.018 0.000 1.940 375 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 375 A C 1.729 179.316 177.584 0.004 0.000 1.176 375 A CA 2.209 54.253 52.037 0.013 0.000 0.631 375 A CB -0.775 18.230 19.000 0.008 0.000 0.814 375 A HN 0.734 nan 8.150 nan 0.000 0.446 376 N N -0.220 118.474 118.700 -0.009 0.000 2.320 376 N HA 0.066 4.806 4.740 -0.001 0.000 0.237 376 N C 1.267 176.772 175.510 -0.008 0.000 1.129 376 N CA 0.389 53.431 53.050 -0.014 0.000 0.854 376 N CB 0.313 38.781 38.487 -0.032 0.000 1.083 376 N HN 0.579 nan 8.380 nan 0.000 0.504 377 S N 0.898 116.602 115.700 0.006 0.000 2.382 377 S HA -0.167 4.303 4.470 -0.001 0.000 0.228 377 S C 1.694 176.305 174.600 0.018 0.000 1.027 377 S CA 0.909 59.120 58.200 0.017 0.000 0.991 377 S CB -0.072 63.148 63.200 0.033 0.000 0.823 377 S HN 0.238 nan 8.310 nan 0.000 0.469 378 K N 1.075 121.484 120.400 0.014 0.000 2.288 378 K HA 0.011 4.330 4.320 -0.001 0.000 0.201 378 K C 1.459 178.064 176.600 0.009 0.000 1.048 378 K CA 1.095 57.391 56.287 0.015 0.000 0.956 378 K CB -0.166 32.343 32.500 0.014 0.000 0.746 378 K HN 0.350 nan 8.250 nan 0.000 0.461 379 D N 0.193 120.594 120.400 0.002 0.000 2.182 379 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 379 D C 1.026 177.325 176.300 -0.002 0.000 0.986 379 D CA 1.347 55.345 54.000 -0.004 0.000 0.847 379 D CB 0.076 40.869 40.800 -0.013 0.000 0.942 379 D HN 0.360 nan 8.370 nan 0.000 0.467 380 G N -0.754 108.047 108.800 0.003 0.000 2.356 380 G HA2 0.125 4.085 3.960 -0.001 0.000 0.300 380 G HA3 0.125 4.085 3.960 -0.001 0.000 0.300 380 G C -1.414 173.494 174.900 0.012 0.000 1.331 380 G CA -0.954 44.151 45.100 0.008 0.000 0.905 380 G HN 0.033 nan 8.290 nan 0.000 0.587 381 K N 1.009 121.423 120.400 0.023 0.000 2.472 381 K HA 0.284 4.604 4.320 -0.001 0.000 0.280 381 K C 0.171 176.775 176.600 0.007 0.000 1.028 381 K CA 0.394 56.702 56.287 0.034 0.000 1.045 381 K CB 0.360 32.893 32.500 0.055 0.000 0.902 381 K HN 0.386 nan 8.250 nan 0.000 0.478 382 Q N 3.885 123.684 119.800 -0.003 0.000 2.303 382 Q HA 0.277 4.617 4.340 -0.001 0.000 0.257 382 Q C -0.877 175.085 176.000 -0.063 0.000 0.941 382 Q CA -0.846 54.922 55.803 -0.057 0.000 0.931 382 Q CB 1.461 30.143 28.738 -0.093 0.000 1.215 382 Q HN 0.492 nan 8.270 nan 0.000 0.437 383 L N 4.253 125.419 121.223 -0.095 0.000 2.319 383 L HA 0.394 4.734 4.340 -0.001 0.000 0.281 383 L C -1.019 175.726 176.870 -0.209 0.000 1.005 383 L CA -0.465 54.315 54.840 -0.100 0.000 0.828 383 L CB 0.937 42.962 42.059 -0.056 0.000 1.227 383 L HN 0.442 nan 8.230 nan 0.000 0.415 384 I N 4.231 124.615 120.570 -0.309 0.000 2.371 384 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 384 I C 0.700 176.605 176.117 -0.353 0.000 1.028 384 I CA -0.020 60.984 61.300 -0.493 0.000 1.345 384 I CB 1.056 38.478 38.000 -0.963 0.000 1.407 384 I HN 0.713 nan 8.210 nan 0.000 0.501 385 T N 3.743 118.060 114.554 -0.396 0.000 2.949 385 T HA 0.746 5.096 4.350 -0.001 0.000 0.287 385 T C -0.591 173.839 174.700 -0.450 0.000 1.034 385 T CA -0.568 61.381 62.100 -0.251 0.000 1.018 385 T CB 1.950 70.739 68.868 -0.132 0.000 1.135 385 T HN 0.313 nan 8.240 nan 0.000 0.532 386 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 386 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 386 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 386 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758