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 1vgv_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX QPGQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRRESFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 3 V N 2.884 122.922 119.914 0.207 0.000 2.628 3 V HA 0.573 4.693 4.120 0.000 0.000 0.306 3 V C -1.004 175.293 176.094 0.338 0.000 1.045 3 V CA -0.957 61.456 62.300 0.187 0.000 0.905 3 V CB 1.750 33.648 31.823 0.126 0.000 0.997 3 V HN 0.607 nan 8.190 nan 0.000 0.436 4 L N 3.702 125.074 121.223 0.248 0.000 2.349 4 L HA 0.725 5.065 4.340 0.000 0.000 0.278 4 L C -0.097 176.864 176.870 0.151 0.000 0.996 4 L CA 0.384 55.399 54.840 0.291 0.000 0.825 4 L CB 2.053 44.300 42.059 0.313 0.000 1.243 4 L HN 0.749 nan 8.230 nan 0.000 0.412 5 T N 4.624 119.262 114.554 0.139 0.000 2.758 5 T HA 0.641 4.991 4.350 0.000 0.000 0.285 5 T C -0.611 174.163 174.700 0.125 0.000 0.981 5 T CA -0.361 61.827 62.100 0.146 0.000 0.965 5 T CB 1.214 70.187 68.868 0.175 0.000 0.927 5 T HN 0.331 nan 8.240 nan 0.000 0.448 6 V N 5.509 125.496 119.914 0.121 0.000 2.495 6 V HA 0.823 4.943 4.120 0.000 0.000 0.298 6 V C -0.612 175.562 176.094 0.134 0.000 1.031 6 V CA -0.934 61.366 62.300 0.001 0.000 0.871 6 V CB 0.786 32.605 31.823 -0.007 0.000 0.988 6 V HN 0.905 nan 8.190 nan 0.000 0.432 7 F N 0.995 120.942 119.950 -0.005 0.000 2.711 7 F HA 0.929 5.456 4.527 0.000 0.000 0.313 7 F C 0.488 176.274 175.800 -0.023 0.000 1.141 7 F CA -0.237 57.751 58.000 -0.020 0.000 0.941 7 F CB 1.410 40.375 39.000 -0.057 0.000 1.349 7 F HN 0.543 nan 8.300 nan 0.000 0.464 8 G N -0.528 108.382 108.800 0.183 0.000 2.754 8 G HA2 0.304 4.264 3.960 0.000 0.000 0.205 8 G HA3 0.304 4.264 3.960 0.000 0.000 0.205 8 G C 0.152 175.112 174.900 0.101 0.000 1.213 8 G CA 0.474 45.620 45.100 0.078 0.000 0.616 8 G HN 0.926 nan 8.290 nan 0.000 0.900 9 T N -1.625 112.980 114.554 0.084 0.000 2.824 9 T HA 0.390 4.740 4.350 0.000 0.000 0.277 9 T C 1.336 176.053 174.700 0.030 0.000 0.975 9 T CA -0.072 62.060 62.100 0.052 0.000 0.966 9 T CB 2.340 71.223 68.868 0.025 0.000 1.054 9 T HN 0.180 nan 8.240 nan 0.000 0.533 10 R N 0.543 121.044 120.500 0.003 0.000 2.080 10 R HA -0.030 4.310 4.340 0.000 0.000 0.236 10 R C -0.786 175.437 176.300 -0.129 0.000 1.137 10 R CA 1.519 57.592 56.100 -0.044 0.000 0.943 10 R CB -1.506 28.774 30.300 -0.032 0.000 0.846 10 R HN 0.523 nan 8.270 nan 0.000 0.431 11 P HA -0.150 nan 4.420 nan 0.000 0.216 11 P C 0.390 177.534 177.300 -0.260 0.000 1.150 11 P CA 1.505 64.504 63.100 -0.168 0.000 0.837 11 P CB -0.027 31.615 31.700 -0.098 0.000 0.786 12 E N -0.504 119.560 120.200 -0.227 0.000 2.106 12 E HA -0.098 4.252 4.350 0.000 0.000 0.192 12 E C 2.107 178.411 176.600 -0.492 0.000 0.984 12 E CA 1.057 57.244 56.400 -0.354 0.000 0.806 12 E CB -0.522 29.110 29.700 -0.113 0.000 0.750 12 E HN 0.153 nan 8.360 nan 0.000 0.458 13 A N 1.409 123.993 122.820 -0.392 0.000 1.902 13 A HA -0.171 4.149 4.320 0.000 0.000 0.217 13 A C 2.185 179.380 177.584 -0.648 0.000 1.181 13 A CA 1.011 52.658 52.037 -0.650 0.000 0.623 13 A CB -0.585 18.294 19.000 -0.201 0.000 0.818 13 A HN 0.124 nan 8.150 nan 0.000 0.443 14 I N -0.333 119.941 120.570 -0.495 0.000 2.163 14 I HA -0.223 3.947 4.170 0.000 0.000 0.243 14 I C 1.341 177.165 176.117 -0.490 0.000 1.085 14 I CA 1.162 62.155 61.300 -0.511 0.000 1.347 14 I CB -0.219 37.431 38.000 -0.583 0.000 1.044 14 I HN 0.254 nan 8.210 nan 0.000 0.408 18 P HA -0.085 nan 4.420 nan 0.000 0.218 18 P C 1.581 178.683 177.300 -0.330 0.000 1.149 18 P CA 1.288 64.060 63.100 -0.547 0.000 0.817 18 P CB -0.085 31.431 31.700 -0.307 0.000 0.785 19 L N 0.046 121.069 121.223 -0.334 0.000 2.072 19 L HA -0.058 4.282 4.340 0.000 0.000 0.205 19 L C 2.366 179.102 176.870 -0.224 0.000 1.079 19 L CA 1.642 56.322 54.840 -0.268 0.000 0.752 19 L CB -1.399 40.504 42.059 -0.260 0.000 0.906 19 L HN -0.244 nan 8.230 nan 0.000 0.436 20 V N -0.129 119.655 119.914 -0.216 0.000 2.407 20 V HA -0.349 3.771 4.120 0.000 0.000 0.248 20 V C 2.540 178.610 176.094 -0.040 0.000 1.055 20 V CA 2.057 64.292 62.300 -0.109 0.000 1.049 20 V CB -1.004 30.775 31.823 -0.072 0.000 0.662 20 V HN 0.704 nan 8.190 nan 0.000 0.455 21 H N 0.260 119.209 119.070 -0.203 0.000 2.270 21 H HA -0.192 4.364 4.556 0.000 0.000 0.299 21 H C 2.316 177.595 175.328 -0.082 0.000 1.077 21 H CA 1.521 57.494 56.048 -0.125 0.000 1.294 21 H CB 0.048 29.712 29.762 -0.164 0.000 1.371 21 H HN 0.399 nan 8.280 nan 0.000 0.491 22 A N 1.155 123.876 122.820 -0.164 0.000 1.917 22 A HA -0.178 4.142 4.320 0.000 0.000 0.219 22 A C 2.603 180.127 177.584 -0.100 0.000 1.182 22 A CA 1.668 53.588 52.037 -0.196 0.000 0.633 22 A CB -0.927 17.949 19.000 -0.207 0.000 0.819 22 A HN 0.477 nan 8.150 nan 0.000 0.448 23 L N -1.041 120.102 121.223 -0.133 0.000 2.083 23 L HA -0.189 4.151 4.340 0.000 0.000 0.209 23 L C 3.108 180.014 176.870 0.060 0.000 1.083 23 L CA 1.001 55.759 54.840 -0.138 0.000 0.752 23 L CB -0.550 41.372 42.059 -0.228 0.000 0.899 23 L HN 0.454 nan 8.230 nan 0.000 0.433 24 A N 0.426 123.285 122.820 0.064 0.000 1.858 24 A HA -0.265 4.055 4.320 0.000 0.000 0.216 24 A C 2.393 180.054 177.584 0.128 0.000 1.190 24 A CA 2.070 54.174 52.037 0.110 0.000 0.617 24 A CB -0.502 18.569 19.000 0.117 0.000 0.827 24 A HN 0.369 nan 8.150 nan 0.000 0.443 25 K N -0.129 120.341 120.400 0.116 0.000 2.057 25 K HA -0.179 4.141 4.320 0.000 0.000 0.207 25 K C 0.090 176.755 176.600 0.108 0.000 1.049 25 K CA 1.336 57.682 56.287 0.099 0.000 0.931 25 K CB -0.216 32.302 32.500 0.031 0.000 0.714 25 K HN 0.381 nan 8.250 nan 0.000 0.440 26 D N 1.039 121.526 120.400 0.145 0.000 2.371 26 D HA 0.027 4.667 4.640 0.000 0.000 0.256 26 D C -1.579 174.853 176.300 0.221 0.000 1.193 26 D CA -2.117 52.002 54.000 0.199 0.000 0.881 26 D CB 1.567 42.554 40.800 0.312 0.000 1.143 26 D HN 0.091 nan 8.370 nan 0.000 0.473 27 P HA -0.158 nan 4.420 nan 0.000 0.220 27 P C 1.631 178.972 177.300 0.067 0.000 1.148 27 P CA 0.542 63.701 63.100 0.099 0.000 0.803 27 P CB -0.018 31.720 31.700 0.063 0.000 0.782 28 F N 0.318 120.190 119.950 -0.130 0.000 2.154 28 F HA -0.095 4.432 4.527 0.000 0.000 0.301 28 F C 0.822 176.346 175.800 -0.459 0.000 1.087 28 F CA 1.140 58.922 58.000 -0.362 0.000 1.274 28 F CB -0.450 38.159 39.000 -0.651 0.000 1.009 28 F HN -0.296 nan 8.300 nan 0.000 0.485 29 F N 0.516 120.610 119.950 0.239 0.000 2.397 29 F HA 0.295 4.822 4.527 0.000 0.000 0.331 29 F C 0.302 176.153 175.800 0.085 0.000 1.090 29 F CA -0.925 57.167 58.000 0.154 0.000 1.065 29 F CB 0.756 39.861 39.000 0.176 0.000 1.184 29 F HN -0.205 nan 8.300 nan 0.000 0.499 30 E N 1.986 122.352 120.200 0.275 0.000 2.376 30 E HA 0.586 4.936 4.350 0.000 0.000 0.236 30 E C -1.364 175.434 176.600 0.331 0.000 0.962 30 E CA -0.531 56.009 56.400 0.232 0.000 0.768 30 E CB 0.621 30.430 29.700 0.182 0.000 1.236 30 E HN 0.726 nan 8.360 nan 0.000 0.431 31 A N 4.284 127.262 122.820 0.262 0.000 2.303 31 A HA 0.616 4.936 4.320 0.000 0.000 0.317 31 A C -0.474 177.189 177.584 0.132 0.000 1.149 31 A CA -0.496 51.680 52.037 0.232 0.000 0.822 31 A CB 0.924 20.008 19.000 0.141 0.000 1.131 31 A HN 0.564 nan 8.150 nan 0.000 0.493 32 K N 0.356 120.829 120.400 0.121 0.000 2.480 32 K HA 0.681 5.001 4.320 0.000 0.000 0.258 32 K C -1.660 174.979 176.600 0.065 0.000 0.990 32 K CA -0.720 55.550 56.287 -0.028 0.000 0.857 32 K CB 2.624 34.926 32.500 -0.331 0.000 1.384 32 K HN 0.421 nan 8.250 nan 0.000 0.446 33 V N 0.853 120.784 119.914 0.029 0.000 2.656 33 V HA 0.361 4.481 4.120 0.000 0.000 0.307 33 V C -1.000 175.098 176.094 0.007 0.000 1.051 33 V CA -0.880 61.431 62.300 0.019 0.000 0.893 33 V CB 1.649 33.474 31.823 0.003 0.000 0.999 33 V HN 0.922 nan 8.190 nan 0.000 0.426 34 C N 6.001 125.255 119.300 -0.076 0.000 2.340 34 C HA 0.817 5.277 4.460 0.000 0.000 0.323 34 C C -0.408 174.389 174.990 -0.321 0.000 1.260 34 C CA -0.236 58.738 59.018 -0.073 0.000 1.464 34 C CB 0.293 28.018 27.740 -0.025 0.000 2.156 34 C HN 0.710 nan 8.230 nan 0.000 0.476 35 V N 5.945 125.686 119.914 -0.288 0.000 2.472 35 V HA 0.584 4.704 4.120 0.000 0.000 0.290 35 V C 0.903 176.890 176.094 -0.178 0.000 1.037 35 V CA -0.113 61.971 62.300 -0.361 0.000 0.908 35 V CB 1.840 33.482 31.823 -0.301 0.000 0.985 35 V HN 0.908 nan 8.190 nan 0.000 0.454 36 T N 0.524 114.987 114.554 -0.151 0.000 3.393 36 T HA 0.627 4.977 4.350 0.000 0.000 0.255 36 T C 0.076 174.744 174.700 -0.053 0.000 1.008 36 T CA 0.034 62.086 62.100 -0.081 0.000 1.053 36 T CB 0.410 69.239 68.868 -0.065 0.000 1.120 36 T HN 0.854 nan 8.240 nan 0.000 0.538 37 A N 1.008 123.799 122.820 -0.048 0.000 2.340 37 A HA 0.511 4.831 4.320 0.000 0.000 0.268 37 A C 1.095 178.655 177.584 -0.040 0.000 1.100 37 A CA -0.610 51.416 52.037 -0.018 0.000 0.803 37 A CB 0.609 19.614 19.000 0.009 0.000 1.043 37 A HN 0.609 nan 8.150 nan 0.000 0.488 38 Q N -0.286 119.482 119.800 -0.054 0.000 2.391 38 Q HA 0.061 4.401 4.340 0.000 0.000 0.211 38 Q C -0.335 175.487 176.000 -0.296 0.000 0.908 38 Q CA 0.658 56.364 55.803 -0.161 0.000 0.920 38 Q CB 0.394 29.030 28.738 -0.169 0.000 1.056 38 Q HN 0.812 nan 8.270 nan 0.000 0.523 39 H N -0.156 118.916 119.070 0.003 0.000 2.439 39 H HA 0.241 4.797 4.556 0.000 0.000 0.230 39 H C 0.359 175.693 175.328 0.010 0.000 1.420 39 H CA -0.185 55.867 56.048 0.006 0.000 1.305 39 H CB 0.367 30.132 29.762 0.006 0.000 1.667 39 H HN 0.116 nan 8.280 nan 0.000 0.515 40 R N 1.032 121.584 120.500 0.086 0.000 2.154 40 R HA -0.156 4.184 4.340 0.000 0.000 0.248 40 R C 0.360 176.704 176.300 0.072 0.000 1.155 40 R CA 1.406 57.543 56.100 0.061 0.000 0.979 40 R CB 0.381 30.698 30.300 0.027 0.000 0.869 40 R HN 0.588 nan 8.270 nan 0.000 0.452 44 D N 0.762 121.209 120.400 0.079 0.000 2.127 44 D HA -0.311 4.329 4.640 0.000 0.000 0.190 44 D C 1.647 178.004 176.300 0.095 0.000 1.000 44 D CA 2.119 56.165 54.000 0.077 0.000 0.839 44 D CB 0.040 40.876 40.800 0.060 0.000 0.955 44 D HN 0.561 nan 8.370 nan 0.000 0.446 45 Q N 0.975 120.837 119.800 0.103 0.000 2.029 45 Q HA -0.195 4.145 4.340 0.000 0.000 0.209 45 Q C 2.372 178.480 176.000 0.179 0.000 0.999 45 Q CA 2.255 58.137 55.803 0.131 0.000 0.857 45 Q CB -0.112 28.714 28.738 0.146 0.000 0.926 45 Q HN 0.162 nan 8.270 nan 0.000 0.415 46 V N 1.381 121.413 119.914 0.196 0.000 2.332 46 V HA -0.288 3.832 4.120 0.000 0.000 0.248 46 V C 2.509 178.762 176.094 0.266 0.000 1.055 46 V CA 1.815 64.269 62.300 0.258 0.000 1.038 46 V CB -0.729 31.162 31.823 0.113 0.000 0.651 46 V HN 0.369 nan 8.190 nan 0.000 0.450 47 L N -0.575 120.748 121.223 0.166 0.000 2.027 47 L HA -0.128 4.212 4.340 0.000 0.000 0.206 47 L C 2.724 179.680 176.870 0.143 0.000 1.074 47 L CA 1.475 56.402 54.840 0.146 0.000 0.745 47 L CB -0.788 41.342 42.059 0.118 0.000 0.898 47 L HN 0.211 nan 8.230 nan 0.000 0.433 48 K N 0.589 121.062 120.400 0.121 0.000 2.032 48 K HA -0.201 4.119 4.320 0.000 0.000 0.209 48 K C 2.126 178.793 176.600 0.111 0.000 1.048 48 K CA 1.489 57.834 56.287 0.096 0.000 0.927 48 K CB -0.560 31.987 32.500 0.078 0.000 0.712 48 K HN 0.084 nan 8.250 nan 0.000 0.441 49 L N 0.232 121.545 121.223 0.151 0.000 2.127 49 L HA -0.122 4.218 4.340 0.000 0.000 0.211 49 L C 1.550 178.456 176.870 0.060 0.000 1.089 49 L CA 1.717 56.639 54.840 0.136 0.000 0.757 49 L CB -0.476 41.699 42.059 0.193 0.000 0.899 49 L HN 0.065 nan 8.230 nan 0.000 0.434 50 F N -1.031 118.922 119.950 0.005 0.000 2.653 50 F HA 0.246 4.773 4.527 0.000 0.000 0.304 50 F C 1.279 176.943 175.800 -0.227 0.000 1.092 50 F CA 0.104 57.949 58.000 -0.257 0.000 1.279 50 F CB -0.153 38.595 39.000 -0.420 0.000 1.044 50 F HN -0.103 nan 8.300 nan 0.000 0.564 51 S N 1.400 117.131 115.700 0.052 0.000 3.797 51 S HA -0.190 4.280 4.470 0.000 0.000 0.374 51 S C -0.224 174.385 174.600 0.014 0.000 0.970 51 S CA 0.199 58.410 58.200 0.019 0.000 1.177 51 S CB -1.948 61.243 63.200 -0.015 0.000 0.891 51 S HN 0.308 nan 8.310 nan 0.000 0.491 52 I N 0.969 121.567 120.570 0.046 0.000 2.436 52 I HA 0.485 4.655 4.170 0.000 0.000 0.289 52 I C -0.102 176.041 176.117 0.043 0.000 1.010 52 I CA -0.817 60.510 61.300 0.044 0.000 1.098 52 I CB 1.983 40.022 38.000 0.065 0.000 1.266 52 I HN 0.037 nan 8.210 nan 0.000 0.434 53 V N 7.565 127.489 119.914 0.017 0.000 2.376 53 V HA 0.345 4.465 4.120 0.000 0.000 0.287 53 V C -2.130 173.944 176.094 -0.034 0.000 1.015 53 V CA -1.706 60.591 62.300 -0.006 0.000 0.834 53 V CB 1.365 33.176 31.823 -0.020 0.000 1.001 53 V HN 0.579 nan 8.190 nan 0.000 0.428 54 P HA 0.148 nan 4.420 nan 0.000 0.265 54 P C -0.077 177.135 177.300 -0.147 0.000 1.187 54 P CA 0.116 63.164 63.100 -0.086 0.000 0.766 54 P CB 0.865 32.507 31.700 -0.096 0.000 0.820 55 D N -0.093 120.177 120.400 -0.216 0.000 2.277 55 D HA 0.019 4.659 4.640 0.000 0.000 0.209 55 D C -0.247 175.640 176.300 -0.688 0.000 0.970 55 D CA 1.116 54.837 54.000 -0.465 0.000 0.874 55 D CB -0.077 40.374 40.800 -0.581 0.000 0.982 55 D HN 0.414 nan 8.370 nan 0.000 0.504 56 Y N -0.057 120.170 120.300 -0.121 0.000 2.442 56 Y HA 0.368 4.918 4.550 0.000 0.000 0.344 56 Y C -0.569 175.263 175.900 -0.112 0.000 0.976 56 Y CA -1.097 56.941 58.100 -0.104 0.000 1.040 56 Y CB 1.743 40.145 38.460 -0.096 0.000 1.228 56 Y HN -0.275 nan 8.280 nan 0.000 0.451 57 D N 3.821 124.251 120.400 0.049 0.000 2.613 57 D HA 0.220 4.860 4.640 0.000 0.000 0.312 57 D C -0.894 175.402 176.300 -0.007 0.000 1.202 57 D CA -0.089 53.904 54.000 -0.012 0.000 0.825 57 D CB 0.608 41.390 40.800 -0.029 0.000 1.113 57 D HN 0.561 nan 8.370 nan 0.000 0.502 58 L N 1.907 123.125 121.223 -0.010 0.000 2.615 58 L HA 0.007 4.347 4.340 0.000 0.000 0.271 58 L C 1.082 177.935 176.870 -0.029 0.000 1.183 58 L CA 0.296 55.126 54.840 -0.017 0.000 0.933 58 L CB 0.094 42.135 42.059 -0.030 0.000 1.199 58 L HN 0.090 nan 8.230 nan 0.000 0.487 59 N N 5.328 124.015 118.700 -0.022 0.000 2.555 59 N HA 0.275 5.015 4.740 0.000 0.000 0.244 59 N C 0.023 175.512 175.510 -0.035 0.000 1.114 59 N CA -0.107 52.926 53.050 -0.029 0.000 0.963 59 N CB 0.393 38.867 38.487 -0.023 0.000 1.276 59 N HN 0.464 nan 8.380 nan 0.000 0.510 63 P HA 0.316 nan 4.420 nan 0.000 0.266 63 P C 0.428 177.723 177.300 -0.009 0.000 1.195 63 P CA 1.230 64.292 63.100 -0.064 0.000 0.768 63 P CB 0.716 32.403 31.700 -0.022 0.000 0.838 64 G N 1.900 110.701 108.800 0.003 0.000 2.183 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.168 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.168 64 G C 0.848 175.757 174.900 0.015 0.000 1.008 64 G CA 0.294 45.405 45.100 0.019 0.000 0.677 64 G HN 0.594 nan 8.290 nan 0.000 0.498 65 Q N 0.415 120.217 119.800 0.003 0.000 2.167 65 Q HA 0.394 4.734 4.340 0.000 0.000 0.202 65 Q C 1.252 177.258 176.000 0.011 0.000 0.970 65 Q CA 2.031 57.836 55.803 0.002 0.000 0.855 65 Q CB -0.032 28.700 28.738 -0.011 0.000 0.911 65 Q HN 1.970 nan 8.270 nan 0.000 0.438 66 G N -1.105 107.703 108.800 0.013 0.000 2.592 66 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 66 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 66 G C -0.110 174.793 174.900 0.005 0.000 1.278 66 G CA -0.274 44.839 45.100 0.023 0.000 0.822 66 G HN 0.159 nan 8.290 nan 0.000 0.652 67 L N 0.510 121.734 121.223 0.002 0.000 2.012 67 L HA -0.108 4.232 4.340 0.000 0.000 0.210 67 L C 3.207 180.069 176.870 -0.014 0.000 1.073 67 L CA 2.308 57.130 54.840 -0.031 0.000 0.748 67 L CB -0.895 41.126 42.059 -0.064 0.000 0.891 67 L HN 0.750 nan 8.230 nan 0.000 0.431 68 T N -0.745 113.816 114.554 0.012 0.000 2.708 68 T HA -0.170 4.180 4.350 0.000 0.000 0.266 68 T C 1.765 176.471 174.700 0.009 0.000 1.037 68 T CA 1.461 63.571 62.100 0.016 0.000 1.146 68 T CB -0.150 68.736 68.868 0.030 0.000 0.865 68 T HN 0.279 nan 8.240 nan 0.000 0.435 69 E N 0.734 120.939 120.200 0.008 0.000 2.150 69 E HA 0.058 4.408 4.350 0.000 0.000 0.193 69 E C 2.063 178.661 176.600 -0.005 0.000 0.985 69 E CA 0.562 56.965 56.400 0.004 0.000 0.814 69 E CB -0.355 29.348 29.700 0.005 0.000 0.752 69 E HN 0.486 nan 8.360 nan 0.000 0.466 70 I N 0.473 121.036 120.570 -0.012 0.000 2.252 70 I HA -0.243 3.927 4.170 0.000 0.000 0.245 70 I C 1.937 178.041 176.117 -0.021 0.000 1.102 70 I CA 1.216 62.503 61.300 -0.021 0.000 1.385 70 I CB -0.390 37.592 38.000 -0.030 0.000 1.064 70 I HN 0.130 nan 8.210 nan 0.000 0.414 71 T N 0.242 114.784 114.554 -0.021 0.000 2.652 71 T HA -0.219 4.131 4.350 0.000 0.000 0.267 71 T C 2.047 176.746 174.700 -0.002 0.000 1.039 71 T CA 1.677 63.766 62.100 -0.018 0.000 1.153 71 T CB -0.541 68.317 68.868 -0.017 0.000 0.863 71 T HN 0.405 nan 8.240 nan 0.000 0.428 72 C N 1.053 120.357 119.300 0.007 0.000 2.429 72 C HA -0.002 4.458 4.460 0.000 0.000 0.277 72 C C 2.936 177.933 174.990 0.011 0.000 1.262 72 C CA 0.412 59.439 59.018 0.016 0.000 1.733 72 C CB -1.009 26.741 27.740 0.017 0.000 2.010 72 C HN 0.511 nan 8.230 nan 0.000 0.483 73 R N 0.334 120.834 120.500 0.001 0.000 2.096 73 R HA -0.068 4.272 4.340 0.000 0.000 0.235 73 R C 2.091 178.387 176.300 -0.007 0.000 1.127 73 R CA 1.179 57.276 56.100 -0.004 0.000 0.968 73 R CB -0.215 30.078 30.300 -0.011 0.000 0.861 73 R HN 0.459 nan 8.270 nan 0.000 0.440 74 I N 0.984 121.548 120.570 -0.011 0.000 2.202 74 I HA -0.252 3.918 4.170 0.000 0.000 0.242 74 I C 2.352 178.465 176.117 -0.007 0.000 1.091 74 I CA 1.330 62.620 61.300 -0.017 0.000 1.368 74 I CB -0.965 37.020 38.000 -0.025 0.000 1.058 74 I HN 0.224 nan 8.210 nan 0.000 0.410 75 L N 0.503 121.730 121.223 0.007 0.000 2.013 75 L HA -0.250 4.090 4.340 0.000 0.000 0.212 75 L C 2.540 179.432 176.870 0.037 0.000 1.073 75 L CA 1.746 56.606 54.840 0.034 0.000 0.753 75 L CB -0.568 41.531 42.059 0.066 0.000 0.890 75 L HN 0.315 nan 8.230 nan 0.000 0.432 76 E N -0.455 119.760 120.200 0.025 0.000 2.107 76 E HA -0.100 4.250 4.350 0.000 0.000 0.191 76 E C 2.216 178.818 176.600 0.005 0.000 0.982 76 E CA 0.847 57.258 56.400 0.018 0.000 0.809 76 E CB -0.309 29.400 29.700 0.014 0.000 0.756 76 E HN 0.534 nan 8.360 nan 0.000 0.459 77 G N 1.498 110.296 108.800 -0.003 0.000 2.402 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 77 G C 1.570 176.453 174.900 -0.028 0.000 1.162 77 G CA 0.370 45.462 45.100 -0.014 0.000 0.777 77 G HN 0.087 nan 8.290 nan 0.000 0.539 78 L N 0.030 121.235 121.223 -0.030 0.000 2.313 78 L HA 0.081 4.421 4.340 0.000 0.000 0.214 78 L C 2.725 179.569 176.870 -0.043 0.000 1.119 78 L CA 0.614 55.423 54.840 -0.052 0.000 0.809 78 L CB -0.192 41.842 42.059 -0.041 0.000 0.933 78 L HN 0.232 nan 8.230 nan 0.000 0.449 79 K N 0.923 121.315 120.400 -0.012 0.000 2.034 79 K HA -0.199 4.121 4.320 0.000 0.000 0.214 79 K C -0.563 176.027 176.600 -0.017 0.000 1.051 79 K CA 1.962 58.249 56.287 -0.000 0.000 0.931 79 K CB -0.815 31.695 32.500 0.017 0.000 0.715 79 K HN 0.201 nan 8.250 nan 0.000 0.446 80 P HA -0.103 nan 4.420 nan 0.000 0.222 80 P C 1.424 178.696 177.300 -0.047 0.000 1.153 80 P CA 1.232 64.321 63.100 -0.019 0.000 0.798 80 P CB -0.009 31.687 31.700 -0.006 0.000 0.796 81 I N -0.530 119.969 120.570 -0.119 0.000 2.286 81 I HA -0.187 3.983 4.170 0.000 0.000 0.245 81 I C 2.579 178.597 176.117 -0.165 0.000 1.104 81 I CA 1.132 62.258 61.300 -0.290 0.000 1.397 81 I CB -0.600 37.057 38.000 -0.571 0.000 1.072 81 I HN -0.185 nan 8.210 nan 0.000 0.417 82 L N 0.326 121.493 121.223 -0.094 0.000 2.093 82 L HA -0.153 4.187 4.340 0.000 0.000 0.208 82 L C 2.793 179.656 176.870 -0.012 0.000 1.085 82 L CA 1.141 55.960 54.840 -0.034 0.000 0.755 82 L CB -0.719 41.323 42.059 -0.029 0.000 0.904 82 L HN 0.224 nan 8.230 nan 0.000 0.435 83 A N -0.407 122.407 122.820 -0.011 0.000 1.902 83 A HA -0.229 4.091 4.320 0.000 0.000 0.217 83 A C 2.350 179.949 177.584 0.025 0.000 1.181 83 A CA 1.793 53.830 52.037 0.001 0.000 0.623 83 A CB -0.393 18.607 19.000 0.000 0.000 0.818 83 A HN 0.450 nan 8.150 nan 0.000 0.443 84 E N -1.408 118.821 120.200 0.048 0.000 2.033 84 E HA -0.124 4.226 4.350 0.000 0.000 0.189 84 E C 1.855 178.563 176.600 0.181 0.000 0.979 84 E CA 1.036 57.495 56.400 0.097 0.000 0.802 84 E CB -0.284 29.482 29.700 0.110 0.000 0.763 84 E HN 0.482 nan 8.360 nan 0.000 0.449 85 F N 1.710 121.663 119.950 0.005 0.000 2.206 85 F HA 0.063 4.590 4.527 0.000 0.000 0.298 85 F C 0.599 176.411 175.800 0.020 0.000 1.090 85 F CA 1.080 59.102 58.000 0.038 0.000 1.323 85 F CB 0.058 39.081 39.000 0.039 0.000 1.028 85 F HN -0.105 nan 8.300 nan 0.000 0.492 86 K N 1.155 121.510 120.400 -0.074 0.000 3.619 86 K HA -0.144 4.176 4.320 0.000 0.000 0.275 86 K C -2.508 173.840 176.600 -0.420 0.000 0.993 86 K CA 0.536 56.713 56.287 -0.184 0.000 0.787 86 K CB -1.975 30.468 32.500 -0.095 0.000 1.431 86 K HN 0.282 nan 8.250 nan 0.000 0.451 87 P HA 0.085 nan 4.420 nan 0.000 0.274 87 P C 0.241 177.391 177.300 -0.249 0.000 1.237 87 P CA -0.113 62.622 63.100 -0.609 0.000 0.793 87 P CB 0.634 32.057 31.700 -0.461 0.000 0.977 88 D N -0.486 119.818 120.400 -0.160 0.000 2.323 88 D HA 0.069 4.709 4.640 0.000 0.000 0.209 88 D C 0.343 176.663 176.300 0.035 0.000 0.973 88 D CA 0.908 54.888 54.000 -0.034 0.000 0.874 88 D CB 0.620 41.425 40.800 0.009 0.000 0.930 88 D HN 0.078 nan 8.370 nan 0.000 0.521 89 V N 0.470 120.395 119.914 0.018 0.000 3.000 89 V HA 0.246 4.366 4.120 0.000 0.000 0.300 89 V C -1.640 174.475 176.094 0.036 0.000 1.251 89 V CA -0.723 61.611 62.300 0.055 0.000 0.972 89 V CB 2.611 34.454 31.823 0.034 0.000 1.065 89 V HN -0.272 nan 8.190 nan 0.000 0.431 90 V N 6.880 126.825 119.914 0.052 0.000 2.417 90 V HA 0.537 4.657 4.120 0.000 0.000 0.291 90 V C -0.213 175.920 176.094 0.064 0.000 1.024 90 V CA -0.543 61.790 62.300 0.055 0.000 0.861 90 V CB 1.566 33.414 31.823 0.042 0.000 0.985 90 V HN 0.695 nan 8.190 nan 0.000 0.436 91 L N 6.165 127.432 121.223 0.072 0.000 2.275 91 L HA 0.722 5.062 4.340 0.000 0.000 0.288 91 L C -0.129 176.813 176.870 0.120 0.000 1.046 91 L CA -0.616 54.281 54.840 0.096 0.000 0.805 91 L CB 1.614 43.711 42.059 0.065 0.000 1.193 91 L HN 0.604 nan 8.230 nan 0.000 0.426 92 V N -0.773 119.224 119.914 0.138 0.000 3.046 92 V HA 0.594 4.714 4.120 0.000 0.000 0.316 92 V C -0.855 175.388 176.094 0.249 0.000 1.104 92 V CA -0.716 61.675 62.300 0.151 0.000 1.006 92 V CB 2.124 33.978 31.823 0.052 0.000 1.058 92 V HN 0.765 nan 8.190 nan 0.000 0.440 93 H N 0.304 119.467 119.070 0.155 0.000 2.600 93 H HA 0.576 5.132 4.556 0.000 0.000 0.357 93 H C 0.623 176.050 175.328 0.164 0.000 1.106 93 H CA 0.608 56.743 56.048 0.146 0.000 1.193 93 H CB 1.711 31.503 29.762 0.051 0.000 1.594 93 H HN 1.422 nan 8.280 nan 0.000 0.526 94 G N 4.240 112.744 108.800 -0.494 0.000 2.652 94 G HA2 -0.375 3.585 3.960 0.000 0.000 0.318 94 G HA3 -0.375 3.585 3.960 0.000 0.000 0.318 94 G C -0.027 174.944 174.900 0.118 0.000 1.295 94 G CA 1.080 46.063 45.100 -0.195 0.000 0.999 94 G HN 0.817 nan 8.290 nan 0.000 0.548 95 D N -0.186 120.254 120.400 0.067 0.000 2.891 95 D HA 0.443 5.083 4.640 0.000 0.000 0.332 95 D C 0.768 177.071 176.300 0.004 0.000 1.369 95 D CA 0.543 54.564 54.000 0.035 0.000 0.827 95 D CB -0.086 40.723 40.800 0.015 0.000 1.141 95 D HN 0.747 nan 8.370 nan 0.000 0.464 96 T N -4.441 110.125 114.554 0.020 0.000 2.912 96 T HA 0.327 4.677 4.350 0.000 0.000 0.280 96 T C 1.329 176.001 174.700 -0.046 0.000 0.989 96 T CA -0.542 61.551 62.100 -0.011 0.000 0.995 96 T CB 1.513 70.394 68.868 0.021 0.000 1.077 96 T HN -0.089 nan 8.240 nan 0.000 0.531 97 T N 1.333 115.846 114.554 -0.068 0.000 2.788 97 T HA -0.110 4.240 4.350 0.000 0.000 0.268 97 T C 2.320 176.985 174.700 -0.060 0.000 1.044 97 T CA 1.987 64.037 62.100 -0.084 0.000 1.139 97 T CB -0.877 67.932 68.868 -0.098 0.000 0.867 97 T HN 0.959 nan 8.240 nan 0.000 0.454 98 T N 0.093 114.624 114.554 -0.037 0.000 2.833 98 T HA -0.110 4.240 4.350 0.000 0.000 0.269 98 T C 2.081 176.767 174.700 -0.023 0.000 1.054 98 T CA 1.562 63.647 62.100 -0.026 0.000 1.135 98 T CB -0.883 67.979 68.868 -0.010 0.000 0.869 98 T HN 0.258 nan 8.240 nan 0.000 0.466 99 T N 2.018 116.562 114.554 -0.016 0.000 2.770 99 T HA 0.097 4.447 4.350 0.000 0.000 0.263 99 T C 1.780 176.430 174.700 -0.084 0.000 1.039 99 T CA 1.098 63.183 62.100 -0.026 0.000 1.142 99 T CB -0.487 68.382 68.868 0.001 0.000 0.868 99 T HN 0.261 nan 8.240 nan 0.000 0.435 100 L N 1.613 122.778 121.223 -0.096 0.000 2.012 100 L HA 0.024 4.364 4.340 0.000 0.000 0.210 100 L C 2.559 179.360 176.870 -0.114 0.000 1.073 100 L CA 2.082 56.848 54.840 -0.123 0.000 0.748 100 L CB -1.031 40.959 42.059 -0.115 0.000 0.891 100 L HN 0.211 nan 8.230 nan 0.000 0.431 101 A N -1.618 121.149 122.820 -0.087 0.000 1.902 101 A HA -0.191 4.129 4.320 0.000 0.000 0.217 101 A C 2.267 179.808 177.584 -0.073 0.000 1.181 101 A CA 2.261 54.252 52.037 -0.076 0.000 0.623 101 A CB -1.246 17.723 19.000 -0.052 0.000 0.818 101 A HN 0.525 nan 8.150 nan 0.000 0.443 102 T N 0.128 114.646 114.554 -0.059 0.000 2.788 102 T HA -0.102 4.248 4.350 0.000 0.000 0.268 102 T C 2.236 176.903 174.700 -0.055 0.000 1.044 102 T CA 1.673 63.746 62.100 -0.046 0.000 1.139 102 T CB -0.291 68.560 68.868 -0.028 0.000 0.867 102 T HN 0.490 nan 8.240 nan 0.000 0.454 103 S N 1.253 116.903 115.700 -0.083 0.000 2.368 103 S HA -0.009 4.461 4.470 0.000 0.000 0.225 103 S C 1.900 176.443 174.600 -0.095 0.000 1.030 103 S CA 0.632 58.776 58.200 -0.094 0.000 0.999 103 S CB -0.410 62.697 63.200 -0.156 0.000 0.844 103 S HN 0.240 nan 8.310 nan 0.000 0.459 104 L N 1.622 122.750 121.223 -0.158 0.000 2.156 104 L HA 0.099 4.439 4.340 0.000 0.000 0.208 104 L C 2.317 179.019 176.870 -0.282 0.000 1.095 104 L CA 1.402 56.072 54.840 -0.284 0.000 0.770 104 L CB -0.846 40.994 42.059 -0.365 0.000 0.914 104 L HN 0.247 nan 8.230 nan 0.000 0.439 105 A N -0.495 122.255 122.820 -0.117 0.000 1.877 105 A HA -0.130 4.190 4.320 0.000 0.000 0.216 105 A C 2.458 180.061 177.584 0.031 0.000 1.186 105 A CA 1.759 53.791 52.037 -0.008 0.000 0.620 105 A CB -1.135 17.868 19.000 0.004 0.000 0.822 105 A HN 0.515 nan 8.150 nan 0.000 0.443 106 A N -1.099 121.730 122.820 0.016 0.000 1.877 106 A HA -0.078 4.242 4.320 0.000 0.000 0.216 106 A C 2.059 179.690 177.584 0.077 0.000 1.186 106 A CA 1.697 53.757 52.037 0.038 0.000 0.620 106 A CB -0.797 18.223 19.000 0.034 0.000 0.822 106 A HN 0.741 nan 8.150 nan 0.000 0.443 107 F N -0.476 119.433 119.950 -0.067 0.000 2.126 107 F HA -0.208 4.319 4.527 0.000 0.000 0.299 107 F C 1.909 177.766 175.800 0.095 0.000 1.096 107 F CA 1.489 59.468 58.000 -0.036 0.000 1.255 107 F CB -0.401 38.522 39.000 -0.129 0.000 0.997 107 F HN 0.323 nan 8.300 nan 0.000 0.479 108 Y N 0.432 120.690 120.300 -0.070 0.000 2.574 108 Y HA -0.060 4.490 4.550 0.000 0.000 0.294 108 Y C 1.799 177.600 175.900 -0.166 0.000 1.142 108 Y CA 0.792 58.799 58.100 -0.155 0.000 1.314 108 Y CB -0.961 37.490 38.460 -0.015 0.000 0.991 108 Y HN 0.365 nan 8.280 nan 0.000 0.555 109 Q N -0.822 118.984 119.800 0.011 0.000 2.139 109 Q HA 0.196 4.536 4.340 0.000 0.000 0.219 109 Q C -0.017 175.945 176.000 -0.063 0.000 0.805 109 Q CA -0.206 55.580 55.803 -0.028 0.000 1.024 109 Q CB 0.641 29.376 28.738 -0.005 0.000 1.163 109 Q HN 0.215 nan 8.270 nan 0.000 0.485 110 R N 0.685 121.113 120.500 -0.119 0.000 3.422 110 R HA -0.171 4.169 4.340 0.000 0.000 0.267 110 R C -0.818 175.465 176.300 -0.028 0.000 1.074 110 R CA 0.501 56.535 56.100 -0.111 0.000 0.718 110 R CB -1.845 28.390 30.300 -0.107 0.000 1.157 110 R HN 0.266 nan 8.270 nan 0.000 0.440 111 I N 0.925 121.496 120.570 0.003 0.000 2.339 111 I HA 0.282 4.452 4.170 0.000 0.000 0.290 111 I C -1.887 174.272 176.117 0.069 0.000 0.994 111 I CA -2.538 58.777 61.300 0.024 0.000 1.191 111 I CB 1.477 39.480 38.000 0.004 0.000 1.343 111 I HN -0.213 nan 8.210 nan 0.000 0.458 112 P HA 0.012 nan 4.420 nan 0.000 0.264 112 P C -0.718 176.678 177.300 0.160 0.000 1.183 112 P CA 0.027 63.215 63.100 0.148 0.000 0.763 112 P CB 0.521 32.353 31.700 0.219 0.000 0.807 113 V N 3.496 123.494 119.914 0.141 0.000 2.459 113 V HA 0.623 4.743 4.120 0.000 0.000 0.295 113 V C 0.761 176.941 176.094 0.144 0.000 1.029 113 V CA -0.311 62.047 62.300 0.097 0.000 0.874 113 V CB 1.792 33.620 31.823 0.008 0.000 0.985 113 V HN 0.709 nan 8.190 nan 0.000 0.438 114 G N 1.850 110.733 108.800 0.139 0.000 2.370 114 G HA2 0.448 4.408 3.960 0.000 0.000 0.317 114 G HA3 0.448 4.408 3.960 0.000 0.000 0.317 114 G C -0.805 174.190 174.900 0.159 0.000 1.162 114 G CA -0.334 44.862 45.100 0.161 0.000 0.922 114 G HN 0.846 nan 8.290 nan 0.000 0.454 115 H N 2.934 121.925 119.070 -0.132 0.000 2.641 115 H HA 0.381 4.937 4.556 0.000 0.000 0.295 115 H C -0.446 174.911 175.328 0.048 0.000 1.070 115 H CA -0.696 55.297 56.048 -0.092 0.000 1.257 115 H CB 1.108 30.732 29.762 -0.230 0.000 1.393 115 H HN 0.214 nan 8.280 nan 0.000 0.464 116 V N 5.622 125.661 119.914 0.209 0.000 2.530 116 V HA -0.007 4.113 4.120 0.000 0.000 0.282 116 V C 0.614 176.535 176.094 -0.288 0.000 1.048 116 V CA -0.125 62.244 62.300 0.114 0.000 0.997 116 V CB 0.947 32.879 31.823 0.182 0.000 0.987 116 V HN 1.024 nan 8.190 nan 0.000 0.477 117 E N 2.254 122.327 120.200 -0.212 0.000 2.326 117 E HA -0.157 4.193 4.350 0.000 0.000 0.195 117 E C -0.334 175.981 176.600 -0.475 0.000 1.367 117 E CA 0.419 56.641 56.400 -0.297 0.000 0.666 117 E CB -0.766 28.696 29.700 -0.396 0.000 1.147 117 E HN 1.032 nan 8.360 nan 0.000 0.384 118 A N 0.707 123.296 122.820 -0.385 0.000 2.350 118 A HA 0.820 5.140 4.320 0.000 0.000 0.324 118 A C 1.135 178.635 177.584 -0.140 0.000 1.118 118 A CA 0.418 52.208 52.037 -0.411 0.000 0.783 118 A CB 1.824 20.581 19.000 -0.405 0.000 1.236 118 A HN 1.098 nan 8.150 nan 0.000 0.457 119 G N 0.140 108.890 108.800 -0.084 0.000 2.205 119 G HA2 -0.063 3.898 3.960 0.000 0.000 0.180 119 G HA3 -0.063 3.898 3.960 0.000 0.000 0.180 119 G C -0.265 174.618 174.900 -0.027 0.000 1.004 119 G CA -0.146 44.926 45.100 -0.046 0.000 0.670 119 G HN 0.773 nan 8.290 nan 0.000 0.496 120 L N 2.230 123.435 121.223 -0.030 0.000 2.410 120 L HA 0.659 4.999 4.340 0.000 0.000 0.273 120 L C 0.798 177.668 176.870 -0.001 0.000 1.144 120 L CA 0.351 55.185 54.840 -0.011 0.000 0.863 120 L CB 0.489 42.537 42.059 -0.020 0.000 1.140 120 L HN 0.170 nan 8.230 nan 0.000 0.463 121 R N 0.984 121.488 120.500 0.005 0.000 2.836 121 R HA 0.650 4.990 4.340 0.000 0.000 0.269 121 R C 0.488 176.795 176.300 0.013 0.000 1.010 121 R CA 0.050 56.155 56.100 0.008 0.000 0.930 121 R CB 1.728 32.031 30.300 0.006 0.000 1.218 121 R HN 0.692 nan 8.270 nan 0.000 0.473 122 T N -4.474 110.088 114.554 0.014 0.000 3.048 122 T HA 0.221 4.571 4.350 0.000 0.000 0.254 122 T C 1.110 175.819 174.700 0.016 0.000 0.942 122 T CA 0.739 62.850 62.100 0.019 0.000 0.931 122 T CB 0.680 69.564 68.868 0.026 0.000 1.220 122 T HN 0.785 nan 8.240 nan 0.000 0.503 123 G N 1.285 110.091 108.800 0.010 0.000 2.213 123 G HA2 -0.153 3.807 3.960 0.000 0.000 0.226 123 G HA3 -0.153 3.807 3.960 0.000 0.000 0.226 123 G C -0.317 174.585 174.900 0.003 0.000 0.992 123 G CA 0.125 45.229 45.100 0.006 0.000 0.632 123 G HN 0.741 nan 8.290 nan 0.000 0.511 124 D N 0.487 120.892 120.400 0.009 0.000 2.303 124 D HA 0.482 5.122 4.640 0.000 0.000 0.236 124 D C 1.431 177.713 176.300 -0.029 0.000 1.068 124 D CA -0.696 53.310 54.000 0.010 0.000 0.830 124 D CB 1.523 42.352 40.800 0.049 0.000 1.109 124 D HN 0.057 nan 8.370 nan 0.000 0.496 125 L N 4.960 126.106 121.223 -0.127 0.000 2.191 125 L HA -0.104 4.236 4.340 0.000 0.000 0.212 125 L C 0.532 177.170 176.870 -0.387 0.000 1.103 125 L CA 1.708 56.359 54.840 -0.315 0.000 0.769 125 L CB -0.486 41.261 42.059 -0.521 0.000 0.908 125 L HN 0.445 nan 8.230 nan 0.000 0.438 126 Y N -1.180 119.192 120.300 0.121 0.000 2.756 126 Y HA 0.541 5.091 4.550 0.000 0.000 0.300 126 Y C 0.461 176.445 175.900 0.139 0.000 1.113 126 Y CA -0.332 57.853 58.100 0.141 0.000 1.291 126 Y CB 0.113 38.578 38.460 0.009 0.000 1.175 126 Y HN 0.080 nan 8.280 nan 0.000 0.534 127 S N 1.520 117.346 115.700 0.210 0.000 2.467 127 S HA 0.209 4.679 4.470 0.000 0.000 0.320 127 S C -3.058 171.605 174.600 0.104 0.000 0.940 127 S CA -0.965 57.334 58.200 0.166 0.000 0.896 127 S CB 0.935 64.213 63.200 0.130 0.000 1.172 127 S HN -0.051 nan 8.310 nan 0.000 0.450 128 P HA 0.373 nan 4.420 nan 0.000 0.274 128 P C -1.172 176.244 177.300 0.194 0.000 1.231 128 P CA -0.260 62.917 63.100 0.130 0.000 0.790 128 P CB 0.464 32.208 31.700 0.073 0.000 0.951 129 W N 5.075 126.398 121.300 0.038 0.000 2.600 129 W HA 0.442 5.102 4.660 0.000 0.000 0.325 129 W C -1.918 174.624 176.519 0.037 0.000 1.034 129 W CA -1.951 55.425 57.345 0.050 0.000 1.226 129 W CB 2.012 31.536 29.460 0.107 0.000 1.379 129 W HN 0.293 nan 8.180 nan 0.000 0.466 130 P HA 0.141 nan 4.420 nan 0.000 0.259 130 P C 0.175 177.301 177.300 -0.290 0.000 1.530 130 P CA 0.239 62.897 63.100 -0.736 0.000 1.022 130 P CB 0.798 31.890 31.700 -1.014 0.000 1.514 131 E N 0.903 121.019 120.200 -0.140 0.000 2.077 131 E HA -0.218 4.132 4.350 0.000 0.000 0.193 131 E C 1.929 178.502 176.600 -0.045 0.000 0.989 131 E CA 1.373 57.729 56.400 -0.074 0.000 0.800 131 E CB -0.297 29.386 29.700 -0.029 0.000 0.746 131 E HN 0.330 nan 8.360 nan 0.000 0.452 132 E N 0.553 120.739 120.200 -0.023 0.000 2.038 132 E HA -0.193 4.157 4.350 0.000 0.000 0.195 132 E C 1.899 178.481 176.600 -0.031 0.000 1.000 132 E CA 1.607 57.999 56.400 -0.013 0.000 0.803 132 E CB -0.359 29.340 29.700 -0.000 0.000 0.750 132 E HN 0.229 nan 8.360 nan 0.000 0.448 133 A N 0.614 123.399 122.820 -0.060 0.000 1.933 133 A HA -0.214 4.106 4.320 0.000 0.000 0.218 133 A C 2.021 179.565 177.584 -0.067 0.000 1.175 133 A CA 1.715 53.711 52.037 -0.068 0.000 0.628 133 A CB -0.778 18.169 19.000 -0.088 0.000 0.814 133 A HN 0.295 nan 8.150 nan 0.000 0.444 134 N N 0.267 118.914 118.700 -0.089 0.000 2.043 134 N HA -0.201 4.539 4.740 0.000 0.000 0.193 134 N C 1.932 177.406 175.510 -0.060 0.000 1.037 134 N CA 1.921 54.918 53.050 -0.088 0.000 0.851 134 N CB -0.538 37.891 38.487 -0.096 0.000 1.027 134 N HN 0.777 nan 8.380 nan 0.000 0.422 135 R N -0.007 120.484 120.500 -0.015 0.000 2.115 135 R HA 0.077 4.417 4.340 0.000 0.000 0.226 135 R C 1.648 177.978 176.300 0.050 0.000 1.100 135 R CA 1.302 57.435 56.100 0.055 0.000 0.980 135 R CB -0.964 29.386 30.300 0.084 0.000 0.875 135 R HN 0.012 nan 8.270 nan 0.000 0.445 136 T N 2.382 116.954 114.554 0.030 0.000 2.737 136 T HA 0.034 4.384 4.350 0.000 0.000 0.265 136 T C 1.985 176.756 174.700 0.118 0.000 1.038 136 T CA 1.265 63.409 62.100 0.073 0.000 1.144 136 T CB -0.111 68.798 68.868 0.068 0.000 0.866 136 T HN 0.124 nan 8.240 nan 0.000 0.434 137 L N 0.722 121.968 121.223 0.040 0.000 2.093 137 L HA -0.080 4.260 4.340 0.000 0.000 0.208 137 L C 2.869 179.700 176.870 -0.065 0.000 1.085 137 L CA 1.178 56.025 54.840 0.012 0.000 0.755 137 L CB -1.271 40.753 42.059 -0.058 0.000 0.904 137 L HN 0.304 nan 8.230 nan 0.000 0.435 138 T N 0.069 114.538 114.554 -0.141 0.000 2.746 138 T HA -0.131 4.219 4.350 0.000 0.000 0.267 138 T C 1.892 176.426 174.700 -0.277 0.000 1.039 138 T CA 1.410 63.336 62.100 -0.290 0.000 1.142 138 T CB -0.512 68.042 68.868 -0.523 0.000 0.866 138 T HN 0.559 nan 8.240 nan 0.000 0.444 139 G N 1.245 109.953 108.800 -0.153 0.000 2.440 139 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 139 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 139 G C 1.294 176.090 174.900 -0.172 0.000 1.154 139 G CA 0.658 45.730 45.100 -0.048 0.000 0.767 139 G HN 0.552 nan 8.290 nan 0.000 0.552 140 H N -0.207 118.858 119.070 -0.008 0.000 2.559 140 H HA 0.161 4.717 4.556 0.000 0.000 0.273 140 H C 2.086 177.347 175.328 -0.112 0.000 1.000 140 H CA 0.525 56.544 56.048 -0.048 0.000 1.195 140 H CB 0.279 29.990 29.762 -0.085 0.000 1.368 140 H HN 0.315 nan 8.280 nan 0.000 0.592 141 L N -0.332 120.824 121.223 -0.111 0.000 2.616 141 L HA 0.275 4.615 4.340 0.000 0.000 0.229 141 L C 1.249 178.052 176.870 -0.112 0.000 1.110 141 L CA -0.181 54.559 54.840 -0.167 0.000 0.884 141 L CB 0.375 42.295 42.059 -0.231 0.000 1.115 141 L HN 0.061 nan 8.230 nan 0.000 0.481 145 H N 3.050 121.909 119.070 -0.351 0.000 2.708 145 H HA 0.515 5.071 4.556 0.000 0.000 0.320 145 H C -1.461 173.637 175.328 -0.382 0.000 0.991 145 H CA -0.999 54.838 56.048 -0.352 0.000 1.243 145 H CB 0.634 30.279 29.762 -0.195 0.000 1.446 145 H HN 0.387 nan 8.280 nan 0.000 0.502 146 F N 1.653 121.708 119.950 0.176 0.000 2.351 146 F HA 0.324 4.851 4.527 0.000 0.000 0.362 146 F C 0.437 176.260 175.800 0.038 0.000 1.131 146 F CA -0.535 57.544 58.000 0.133 0.000 1.187 146 F CB 0.519 39.558 39.000 0.065 0.000 1.434 146 F HN 0.329 nan 8.300 nan 0.000 0.553 147 S N 4.793 120.596 115.700 0.172 0.000 2.562 147 S HA 0.250 4.720 4.470 0.000 0.000 0.275 147 S C -1.509 173.148 174.600 0.095 0.000 1.281 147 S CA -1.002 57.245 58.200 0.078 0.000 1.045 147 S CB 1.465 64.686 63.200 0.035 0.000 0.962 147 S HN 0.310 nan 8.310 nan 0.000 0.503 148 P HA 0.034 nan 4.420 nan 0.000 0.219 148 P C 0.586 177.937 177.300 0.085 0.000 1.154 148 P CA 0.905 64.070 63.100 0.107 0.000 0.826 148 P CB -0.029 31.764 31.700 0.155 0.000 0.795 149 T N -4.784 109.808 114.554 0.063 0.000 2.778 149 T HA 0.385 4.735 4.350 0.000 0.000 0.293 149 T C 0.829 175.532 174.700 0.005 0.000 1.144 149 T CA -0.524 61.586 62.100 0.016 0.000 1.010 149 T CB 1.836 70.697 68.868 -0.011 0.000 1.325 149 T HN -0.230 nan 8.240 nan 0.000 0.515 150 E N 0.514 120.705 120.200 -0.015 0.000 2.110 150 E HA -0.056 4.294 4.350 0.000 0.000 0.193 150 E C 1.906 178.494 176.600 -0.019 0.000 0.988 150 E CA 2.176 58.564 56.400 -0.020 0.000 0.804 150 E CB -0.961 28.723 29.700 -0.026 0.000 0.745 150 E HN 0.712 nan 8.360 nan 0.000 0.458 151 T N -0.270 114.277 114.554 -0.012 0.000 2.746 151 T HA -0.109 4.241 4.350 0.000 0.000 0.267 151 T C 1.928 176.625 174.700 -0.006 0.000 1.039 151 T CA 1.405 63.502 62.100 -0.005 0.000 1.142 151 T CB -0.327 68.547 68.868 0.010 0.000 0.866 151 T HN 0.148 nan 8.240 nan 0.000 0.444 152 S N 1.221 116.923 115.700 0.003 0.000 2.368 152 S HA -0.121 4.349 4.470 0.000 0.000 0.225 152 S C 2.054 176.631 174.600 -0.038 0.000 1.030 152 S CA 1.134 59.330 58.200 -0.008 0.000 0.999 152 S CB -0.286 62.919 63.200 0.007 0.000 0.844 152 S HN 0.517 nan 8.310 nan 0.000 0.459 153 R N 1.430 121.906 120.500 -0.041 0.000 2.073 153 R HA -0.119 4.221 4.340 0.000 0.000 0.234 153 R C 2.258 178.510 176.300 -0.081 0.000 1.134 153 R CA 1.620 57.676 56.100 -0.073 0.000 0.952 153 R CB -0.330 29.932 30.300 -0.063 0.000 0.850 153 R HN 0.450 nan 8.270 nan 0.000 0.433 154 Q N -0.023 119.743 119.800 -0.056 0.000 2.124 154 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 154 Q C 1.829 177.799 176.000 -0.051 0.000 0.977 154 Q CA 1.421 57.194 55.803 -0.051 0.000 0.850 154 Q CB -0.114 28.602 28.738 -0.035 0.000 0.901 154 Q HN 0.414 nan 8.270 nan 0.000 0.429 155 N N 0.822 119.495 118.700 -0.045 0.000 2.084 155 N HA -0.122 4.618 4.740 0.000 0.000 0.190 155 N C 1.814 177.287 175.510 -0.062 0.000 1.030 155 N CA 1.049 54.075 53.050 -0.040 0.000 0.849 155 N CB -0.315 38.155 38.487 -0.028 0.000 1.012 155 N HN 0.196 nan 8.380 nan 0.000 0.423 156 L N 0.490 121.653 121.223 -0.101 0.000 2.083 156 L HA -0.111 4.229 4.340 0.000 0.000 0.209 156 L C 2.166 178.941 176.870 -0.158 0.000 1.083 156 L CA 0.750 55.488 54.840 -0.169 0.000 0.752 156 L CB -0.432 41.464 42.059 -0.272 0.000 0.899 156 L HN 0.155 nan 8.230 nan 0.000 0.433 157 L N -0.607 120.538 121.223 -0.130 0.000 2.083 157 L HA -0.205 4.135 4.340 0.000 0.000 0.209 157 L C 2.750 179.579 176.870 -0.069 0.000 1.083 157 L CA 1.026 55.801 54.840 -0.107 0.000 0.752 157 L CB -0.459 41.546 42.059 -0.091 0.000 0.899 157 L HN 0.227 nan 8.230 nan 0.000 0.433 158 R N 0.476 120.945 120.500 -0.053 0.000 2.193 158 R HA -0.149 4.191 4.340 0.000 0.000 0.229 158 R C 1.237 177.529 176.300 -0.015 0.000 1.110 158 R CA 1.137 57.219 56.100 -0.030 0.000 0.988 158 R CB 0.094 30.380 30.300 -0.023 0.000 0.871 158 R HN 0.448 nan 8.270 nan 0.000 0.458 159 E N -0.398 119.798 120.200 -0.006 0.000 2.451 159 E HA 0.023 4.373 4.350 0.000 0.000 0.194 159 E C -0.285 176.355 176.600 0.067 0.000 1.027 159 E CA -0.230 56.202 56.400 0.054 0.000 0.914 159 E CB 0.374 30.153 29.700 0.132 0.000 1.054 159 E HN 0.213 nan 8.360 nan 0.000 0.461 160 N N 0.463 119.162 118.700 -0.001 0.000 2.776 160 N HA -0.155 4.585 4.740 0.000 0.000 0.250 160 N C -0.863 174.624 175.510 -0.039 0.000 1.112 160 N CA 0.341 53.382 53.050 -0.015 0.000 0.733 160 N CB -1.357 37.132 38.487 0.004 0.000 1.097 160 N HN -0.004 nan 8.380 nan 0.000 0.558 161 V N 0.743 120.592 119.914 -0.109 0.000 2.572 161 V HA 0.489 4.609 4.120 0.000 0.000 0.291 161 V C 1.304 177.281 176.094 -0.195 0.000 1.039 161 V CA -0.101 62.070 62.300 -0.216 0.000 1.055 161 V CB 0.960 32.509 31.823 -0.457 0.000 0.969 161 V HN 0.423 nan 8.190 nan 0.000 0.482 162 A N 3.429 126.153 122.820 -0.160 0.000 2.511 162 A HA 0.090 4.410 4.320 0.000 0.000 0.242 162 A C 1.358 178.830 177.584 -0.185 0.000 1.069 162 A CA -0.081 51.874 52.037 -0.137 0.000 0.763 162 A CB -0.014 18.927 19.000 -0.098 0.000 1.001 162 A HN 0.949 nan 8.150 nan 0.000 0.498 163 D N 1.765 122.070 120.400 -0.158 0.000 2.133 163 D HA -0.175 4.465 4.640 0.000 0.000 0.195 163 D C 2.186 178.355 176.300 -0.220 0.000 0.997 163 D CA 2.240 56.137 54.000 -0.172 0.000 0.840 163 D CB -0.039 40.690 40.800 -0.118 0.000 0.947 163 D HN 0.658 nan 8.370 nan 0.000 0.452 164 S N -0.785 114.808 115.700 -0.178 0.000 2.547 164 S HA -0.038 4.432 4.470 0.000 0.000 0.235 164 S C 1.504 175.922 174.600 -0.303 0.000 0.980 164 S CA 0.285 58.373 58.200 -0.186 0.000 0.941 164 S CB -0.010 63.142 63.200 -0.080 0.000 0.763 164 S HN 0.126 nan 8.310 nan 0.000 0.532 165 R N 0.488 120.798 120.500 -0.316 0.000 2.362 165 R HA 0.462 4.802 4.340 0.000 0.000 0.227 165 R C -0.179 175.837 176.300 -0.473 0.000 0.905 165 R CA -0.089 55.836 56.100 -0.292 0.000 1.067 165 R CB -0.330 29.920 30.300 -0.082 0.000 1.078 165 R HN 0.476 nan 8.270 nan 0.000 0.516 166 I N 1.645 121.831 120.570 -0.640 0.000 2.312 166 I HA 0.281 4.452 4.170 0.000 0.000 0.290 166 I C -0.722 174.987 176.117 -0.680 0.000 1.008 166 I CA -0.565 60.436 61.300 -0.498 0.000 1.226 166 I CB 0.707 38.514 38.000 -0.321 0.000 1.371 166 I HN -0.226 nan 8.210 nan 0.000 0.468 167 F N 6.550 126.543 119.950 0.071 0.000 2.467 167 F HA 0.496 5.023 4.527 0.000 0.000 0.336 167 F C 0.169 176.053 175.800 0.140 0.000 1.123 167 F CA -0.696 57.389 58.000 0.142 0.000 0.964 167 F CB 1.199 40.374 39.000 0.292 0.000 1.136 167 F HN 0.214 nan 8.300 nan 0.000 0.447 168 I N 3.115 123.817 120.570 0.221 0.000 2.294 168 I HA 0.111 4.281 4.170 0.000 0.000 0.295 168 I C 0.919 177.131 176.117 0.159 0.000 1.098 168 I CA 0.127 61.516 61.300 0.148 0.000 1.277 168 I CB 0.711 38.755 38.000 0.073 0.000 1.434 168 I HN 0.821 nan 8.210 nan 0.000 0.498 169 T N 1.201 115.855 114.554 0.166 0.000 3.001 169 T HA 0.455 4.805 4.350 0.000 0.000 0.251 169 T C 0.852 175.586 174.700 0.058 0.000 1.040 169 T CA 0.105 62.268 62.100 0.105 0.000 0.985 169 T CB 0.458 69.383 68.868 0.094 0.000 1.011 169 T HN 0.841 nan 8.240 nan 0.000 0.509 170 G N 1.620 110.463 108.800 0.072 0.000 2.707 170 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 170 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 170 G C -0.996 173.947 174.900 0.073 0.000 1.315 170 G CA -0.615 44.524 45.100 0.064 0.000 0.832 170 G HN 0.571 nan 8.290 nan 0.000 0.573 171 N N 0.074 118.829 118.700 0.092 0.000 2.472 171 N HA 0.370 5.110 4.740 0.000 0.000 0.277 171 N C 1.987 177.527 175.510 0.049 0.000 1.081 171 N CA 0.520 53.618 53.050 0.080 0.000 0.973 171 N CB 1.216 39.763 38.487 0.099 0.000 1.105 171 N HN 0.995 nan 8.380 nan 0.000 0.470 172 T N -0.136 114.432 114.554 0.024 0.000 2.977 172 T HA -0.116 4.234 4.350 0.000 0.000 0.271 172 T C 1.781 176.469 174.700 -0.020 0.000 1.105 172 T CA 0.768 62.854 62.100 -0.022 0.000 1.116 172 T CB -0.281 68.540 68.868 -0.079 0.000 0.878 172 T HN 0.250 nan 8.240 nan 0.000 0.509 173 V N 1.047 120.961 119.914 0.001 0.000 2.568 173 V HA -0.047 4.073 4.120 0.000 0.000 0.253 173 V C 2.267 178.407 176.094 0.078 0.000 1.072 173 V CA 1.379 63.686 62.300 0.012 0.000 1.084 173 V CB -0.564 31.268 31.823 0.015 0.000 0.676 173 V HN 0.635 nan 8.190 nan 0.000 0.469 174 I N -0.037 120.581 120.570 0.080 0.000 2.353 174 I HA -0.124 4.046 4.170 0.000 0.000 0.248 174 I C 2.104 178.294 176.117 0.121 0.000 1.119 174 I CA 1.486 62.846 61.300 0.101 0.000 1.417 174 I CB -0.480 37.572 38.000 0.086 0.000 1.078 174 I HN 0.313 nan 8.210 nan 0.000 0.421 175 D N 1.515 121.975 120.400 0.099 0.000 2.144 175 D HA -0.123 4.517 4.640 0.000 0.000 0.200 175 D C 2.258 178.707 176.300 0.249 0.000 0.978 175 D CA 1.394 55.474 54.000 0.134 0.000 0.833 175 D CB -0.253 40.584 40.800 0.063 0.000 0.961 175 D HN 0.309 nan 8.370 nan 0.000 0.470 176 A N 0.805 123.754 122.820 0.215 0.000 1.858 176 A HA -0.139 4.181 4.320 0.000 0.000 0.216 176 A C 2.114 180.017 177.584 0.533 0.000 1.190 176 A CA 1.179 53.463 52.037 0.411 0.000 0.617 176 A CB -0.950 18.190 19.000 0.233 0.000 0.827 176 A HN 0.238 nan 8.150 nan 0.000 0.443 177 L N -0.040 121.412 121.223 0.381 0.000 1.990 177 L HA -0.176 4.164 4.340 0.000 0.000 0.213 177 L C 2.341 179.354 176.870 0.238 0.000 1.072 177 L CA 1.943 56.971 54.840 0.314 0.000 0.755 177 L CB -0.510 41.685 42.059 0.226 0.000 0.889 177 L HN 0.431 nan 8.230 nan 0.000 0.432 178 L N -2.406 118.947 121.223 0.217 0.000 2.141 178 L HA -0.221 4.119 4.340 0.000 0.000 0.209 178 L C 2.370 179.353 176.870 0.188 0.000 1.094 178 L CA 1.391 56.326 54.840 0.159 0.000 0.763 178 L CB -0.727 41.411 42.059 0.131 0.000 0.908 178 L HN 0.506 nan 8.230 nan 0.000 0.437 179 W N 0.443 121.809 121.300 0.110 0.000 2.378 179 W HA -0.175 4.485 4.660 0.000 0.000 0.313 179 W C 2.312 178.838 176.519 0.012 0.000 1.197 179 W CA 1.635 59.035 57.345 0.092 0.000 1.304 179 W CB -0.247 29.336 29.460 0.205 0.000 1.148 179 W HN -0.225 nan 8.180 nan 0.000 0.494 180 V N 1.586 121.679 119.914 0.298 0.000 2.261 180 V HA -0.309 3.811 4.120 0.000 0.000 0.246 180 V C 2.711 178.762 176.094 -0.072 0.000 1.047 180 V CA 2.282 64.622 62.300 0.067 0.000 1.015 180 V CB -1.127 30.814 31.823 0.197 0.000 0.642 180 V HN 0.181 nan 8.190 nan 0.000 0.446 181 R N 0.567 121.062 120.500 -0.008 0.000 2.105 181 R HA -0.221 4.119 4.340 0.000 0.000 0.239 181 R C 1.749 178.003 176.300 -0.077 0.000 1.135 181 R CA 2.368 58.446 56.100 -0.037 0.000 0.967 181 R CB -0.747 29.540 30.300 -0.022 0.000 0.861 181 R HN 0.560 nan 8.270 nan 0.000 0.442 182 D N 0.141 120.475 120.400 -0.111 0.000 2.348 182 D HA -0.079 4.561 4.640 0.000 0.000 0.216 182 D C 1.161 177.324 176.300 -0.227 0.000 0.970 182 D CA 0.612 54.524 54.000 -0.146 0.000 0.889 182 D CB 0.137 40.858 40.800 -0.133 0.000 0.912 182 D HN 0.150 nan 8.370 nan 0.000 0.524 183 Q N 0.019 119.624 119.800 -0.325 0.000 2.246 183 Q HA 0.183 4.523 4.340 0.000 0.000 0.202 183 Q C 0.014 175.898 176.000 -0.194 0.000 0.883 183 Q CA 0.008 55.593 55.803 -0.362 0.000 0.952 183 Q CB 0.831 29.189 28.738 -0.634 0.000 1.078 183 Q HN 0.168 nan 8.270 nan 0.000 0.493 187 S N 1.389 117.067 115.700 -0.037 0.000 2.601 187 S HA 0.429 4.899 4.470 0.000 0.000 0.312 187 S C 0.321 174.914 174.600 -0.012 0.000 1.107 187 S CA -0.404 57.777 58.200 -0.031 0.000 1.129 187 S CB 0.903 64.075 63.200 -0.046 0.000 0.982 187 S HN 0.259 nan 8.310 nan 0.000 0.469 188 D N 3.559 123.954 120.400 -0.008 0.000 2.104 188 D HA -0.134 4.506 4.640 0.000 0.000 0.194 188 D C 1.840 178.133 176.300 -0.011 0.000 0.994 188 D CA 0.987 54.986 54.000 -0.000 0.000 0.830 188 D CB 0.164 40.963 40.800 -0.002 0.000 0.959 188 D HN 0.592 nan 8.370 nan 0.000 0.452 189 K N 0.800 121.186 120.400 -0.022 0.000 2.026 189 K HA -0.162 4.158 4.320 0.000 0.000 0.208 189 K C 2.241 178.813 176.600 -0.047 0.000 1.048 189 K CA 0.627 56.894 56.287 -0.034 0.000 0.929 189 K CB -0.430 32.051 32.500 -0.032 0.000 0.713 189 K HN 0.106 nan 8.250 nan 0.000 0.439 190 L N 2.459 123.657 121.223 -0.043 0.000 2.141 190 L HA -0.104 4.236 4.340 0.000 0.000 0.209 190 L C 2.359 179.189 176.870 -0.068 0.000 1.094 190 L CA 1.570 56.378 54.840 -0.054 0.000 0.763 190 L CB -0.474 41.558 42.059 -0.045 0.000 0.908 190 L HN 0.203 nan 8.230 nan 0.000 0.437 191 R N -1.398 119.086 120.500 -0.028 0.000 2.313 191 R HA 0.036 4.376 4.340 0.000 0.000 0.199 191 R C 1.754 177.990 176.300 -0.106 0.000 0.958 191 R CA 0.996 57.090 56.100 -0.009 0.000 1.047 191 R CB -0.545 29.857 30.300 0.169 0.000 0.955 191 R HN 0.399 nan 8.270 nan 0.000 0.481 192 S N 0.361 116.001 115.700 -0.100 0.000 2.486 192 S HA 0.046 4.516 4.470 0.000 0.000 0.220 192 S C 1.216 175.715 174.600 -0.169 0.000 1.011 192 S CA 0.139 58.272 58.200 -0.112 0.000 0.921 192 S CB 0.236 63.397 63.200 -0.065 0.000 0.785 192 S HN 0.509 nan 8.310 nan 0.000 0.517 193 E N 0.642 120.734 120.200 -0.180 0.000 2.127 193 E HA 0.115 4.465 4.350 0.000 0.000 0.191 193 E C 1.932 178.360 176.600 -0.287 0.000 0.964 193 E CA 0.503 56.789 56.400 -0.190 0.000 0.832 193 E CB -0.133 29.487 29.700 -0.133 0.000 0.790 193 E HN 0.413 nan 8.360 nan 0.000 0.465 194 L N 1.109 122.113 121.223 -0.365 0.000 2.056 194 L HA -0.125 4.215 4.340 0.000 0.000 0.207 194 L C 2.664 179.041 176.870 -0.822 0.000 1.078 194 L CA 0.997 55.535 54.840 -0.504 0.000 0.749 194 L CB -0.489 41.298 42.059 -0.453 0.000 0.901 194 L HN 0.125 nan 8.230 nan 0.000 0.433 195 A N 0.294 122.448 122.820 -1.112 0.000 1.892 195 A HA -0.259 4.061 4.320 0.000 0.000 0.218 195 A C 2.524 179.777 177.584 -0.551 0.000 1.188 195 A CA 1.903 53.239 52.037 -1.169 0.000 0.631 195 A CB -0.856 17.715 19.000 -0.715 0.000 0.822 195 A HN 0.418 nan 8.150 nan 0.000 0.447 196 A N 0.454 123.038 122.820 -0.393 0.000 2.032 196 A HA -0.265 4.055 4.320 0.000 0.000 0.221 196 A C 1.724 179.138 177.584 -0.283 0.000 1.165 196 A CA 1.792 53.672 52.037 -0.262 0.000 0.645 196 A CB -1.057 17.818 19.000 -0.208 0.000 0.807 196 A HN 0.814 nan 8.150 nan 0.000 0.453 197 N N -2.025 116.416 118.700 -0.432 0.000 2.396 197 N HA -0.060 4.681 4.740 0.000 0.000 0.180 197 N C -0.623 174.509 175.510 -0.630 0.000 1.028 197 N CA 0.669 53.384 53.050 -0.559 0.000 0.893 197 N CB -0.025 38.005 38.487 -0.762 0.000 0.967 197 N HN 0.612 nan 8.380 nan 0.000 0.440 198 Y N 0.181 120.403 120.300 -0.130 0.000 2.747 198 Y HA 0.310 4.860 4.550 0.000 0.000 0.362 198 Y C -1.849 174.021 175.900 -0.050 0.000 1.026 198 Y CA -2.317 55.754 58.100 -0.050 0.000 1.135 198 Y CB 0.927 39.394 38.460 0.013 0.000 1.175 198 Y HN 0.028 nan 8.280 nan 0.000 0.643 199 P HA -0.090 nan 4.420 nan 0.000 0.230 199 P C 1.786 179.125 177.300 0.064 0.000 1.168 199 P CA 0.782 63.899 63.100 0.029 0.000 0.793 199 P CB 0.014 31.708 31.700 -0.010 0.000 0.851 200 F N 2.004 122.010 119.950 0.092 0.000 2.250 200 F HA 0.035 4.562 4.527 0.000 0.000 0.301 200 F C 1.513 177.375 175.800 0.104 0.000 1.077 200 F CA 0.283 58.339 58.000 0.094 0.000 1.348 200 F CB -1.588 37.480 39.000 0.113 0.000 1.040 200 F HN -0.049 nan 8.300 nan 0.000 0.509 201 I N -0.306 120.343 120.570 0.132 0.000 2.529 201 I HA 0.311 4.481 4.170 0.000 0.000 0.284 201 I C -0.136 176.050 176.117 0.115 0.000 1.082 201 I CA -0.739 60.642 61.300 0.135 0.000 1.406 201 I CB 0.761 38.868 38.000 0.178 0.000 1.405 201 I HN 0.232 nan 8.210 nan 0.000 0.548 202 D N 8.610 129.070 120.400 0.101 0.000 2.317 202 D HA 0.196 4.836 4.640 0.000 0.000 0.252 202 D C -1.839 174.526 176.300 0.109 0.000 1.174 202 D CA -1.872 52.176 54.000 0.080 0.000 0.866 202 D CB 1.575 42.406 40.800 0.051 0.000 1.127 202 D HN 0.459 nan 8.370 nan 0.000 0.467 203 P HA 0.132 nan 4.420 nan 0.000 0.258 203 P C -0.423 176.933 177.300 0.093 0.000 1.403 203 P CA 0.197 63.383 63.100 0.143 0.000 0.826 203 P CB 0.340 32.112 31.700 0.120 0.000 1.414 204 D N -0.899 119.532 120.400 0.051 0.000 2.562 204 D HA 0.140 4.780 4.640 0.000 0.000 0.246 204 D C 0.238 176.520 176.300 -0.031 0.000 1.347 204 D CA 0.073 54.078 54.000 0.008 0.000 0.800 204 D CB 1.105 41.907 40.800 0.002 0.000 1.111 204 D HN 0.218 nan 8.370 nan 0.000 0.508 205 K N 0.883 121.268 120.400 -0.026 0.000 2.371 205 K HA 0.397 4.717 4.320 0.000 0.000 0.251 205 K C 0.225 176.752 176.600 -0.123 0.000 0.934 205 K CA -0.636 55.604 56.287 -0.078 0.000 0.798 205 K CB 2.822 35.297 32.500 -0.041 0.000 1.204 205 K HN -0.260 nan 8.250 nan 0.000 0.427 209 L N 8.261 129.499 121.223 0.024 0.000 2.313 209 L HA 0.539 4.879 4.340 0.000 0.000 0.282 209 L C -0.563 176.308 176.870 0.003 0.000 1.092 209 L CA 0.138 54.983 54.840 0.010 0.000 0.831 209 L CB 1.238 43.267 42.059 -0.050 0.000 1.159 209 L HN 0.290 nan 8.230 nan 0.000 0.442 210 V N 4.325 124.249 119.914 0.016 0.000 2.398 210 V HA 0.679 4.799 4.120 0.000 0.000 0.286 210 V C 0.276 176.393 176.094 0.039 0.000 1.026 210 V CA -0.248 61.980 62.300 -0.120 0.000 0.868 210 V CB 1.316 32.866 31.823 -0.455 0.000 0.982 210 V HN 0.916 nan 8.190 nan 0.000 0.443 211 T N 1.455 116.019 114.554 0.017 0.000 2.906 211 T HA 0.940 5.290 4.350 0.000 0.000 0.295 211 T C -0.231 174.481 174.700 0.020 0.000 1.061 211 T CA -0.141 62.046 62.100 0.145 0.000 1.000 211 T CB 2.227 71.213 68.868 0.197 0.000 1.103 211 T HN 1.184 nan 8.240 nan 0.000 0.486 212 G N 0.288 109.127 108.800 0.065 0.000 2.600 212 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 212 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 212 G C -1.499 173.399 174.900 -0.003 0.000 1.408 212 G CA -0.931 44.137 45.100 -0.052 0.000 0.782 212 G HN 0.976 nan 8.290 nan 0.000 0.482 213 H N -0.507 118.601 119.070 0.063 0.000 2.597 213 H HA 0.556 5.112 4.556 0.000 0.000 0.370 213 H C 1.394 176.793 175.328 0.118 0.000 1.281 213 H CA 0.030 56.121 56.048 0.072 0.000 1.422 213 H CB 0.494 30.291 29.762 0.059 0.000 1.524 213 H HN 0.725 nan 8.280 nan 0.000 0.607 214 R N 0.749 121.416 120.500 0.278 0.000 2.561 214 R HA 0.168 4.508 4.340 0.000 0.000 0.347 214 R C 0.468 176.946 176.300 0.297 0.000 0.916 214 R CA 0.479 56.750 56.100 0.286 0.000 1.063 214 R CB -1.775 28.648 30.300 0.205 0.000 0.916 214 R HN 0.774 nan 8.270 nan 0.000 0.410 215 R N 1.993 122.690 120.500 0.328 0.000 2.609 215 R HA 0.467 4.808 4.340 0.000 0.000 0.271 215 R C 0.896 177.337 176.300 0.234 0.000 1.403 215 R CA 0.422 56.731 56.100 0.348 0.000 1.138 215 R CB -0.853 29.778 30.300 0.552 0.000 1.142 215 R HN 1.222 nan 8.270 nan 0.000 0.559 216 E N 0.349 120.668 120.200 0.199 0.000 2.609 216 E HA 0.431 4.781 4.350 0.000 0.000 0.208 216 E C -0.060 176.604 176.600 0.106 0.000 1.013 216 E CA 0.192 56.671 56.400 0.132 0.000 1.093 216 E CB -0.203 29.580 29.700 0.138 0.000 1.129 216 E HN 1.453 nan 8.360 nan 0.000 0.450 217 S N -1.410 114.361 115.700 0.117 0.000 2.574 217 S HA 0.208 4.678 4.470 0.000 0.000 0.331 217 S C -0.744 173.912 174.600 0.093 0.000 0.901 217 S CA -0.776 57.481 58.200 0.095 0.000 0.834 217 S CB -0.924 62.327 63.200 0.085 0.000 1.102 217 S HN 0.575 nan 8.310 nan 0.000 0.473 218 F N 4.054 123.928 119.950 -0.126 0.000 2.662 218 F HA 0.494 5.021 4.527 0.000 0.000 0.365 218 F C 1.124 176.871 175.800 -0.089 0.000 1.222 218 F CA 0.461 58.312 58.000 -0.248 0.000 1.315 218 F CB -0.537 38.275 39.000 -0.314 0.000 1.711 218 F HN 0.935 nan 8.300 nan 0.000 0.651 219 G N 2.469 111.219 108.800 -0.084 0.000 2.599 219 G HA2 0.167 4.127 3.960 0.000 0.000 0.264 219 G HA3 0.167 4.127 3.960 0.000 0.000 0.264 219 G C 0.039 174.850 174.900 -0.149 0.000 1.200 219 G CA -0.936 44.135 45.100 -0.048 0.000 0.896 219 G HN 0.593 nan 8.290 nan 0.000 0.536 220 R N 0.477 120.932 120.500 -0.076 0.000 4.792 220 R HA 0.272 4.612 4.340 0.000 0.000 0.205 220 R C 1.177 177.432 176.300 -0.074 0.000 1.875 220 R CA 0.409 56.453 56.100 -0.092 0.000 1.588 220 R CB 0.157 30.432 30.300 -0.042 0.000 1.401 220 R HN 0.573 nan 8.270 nan 0.000 0.834 221 G N -0.447 108.308 108.800 -0.075 0.000 2.414 221 G HA2 -0.139 3.821 3.960 0.000 0.000 0.198 221 G HA3 -0.139 3.821 3.960 0.000 0.000 0.198 221 G C 0.554 175.440 174.900 -0.023 0.000 1.399 221 G CA -0.135 44.944 45.100 -0.036 0.000 0.618 221 G HN 0.316 nan 8.290 nan 0.000 1.054 222 F N 2.010 121.812 119.950 -0.246 0.000 2.234 222 F HA 0.276 4.803 4.527 0.000 0.000 0.296 222 F C 2.183 177.762 175.800 -0.369 0.000 1.089 222 F CA 1.472 59.309 58.000 -0.272 0.000 1.343 222 F CB -0.006 38.793 39.000 -0.335 0.000 1.040 222 F HN 0.255 nan 8.300 nan 0.000 0.498 223 E N 0.225 120.256 120.200 -0.281 0.000 2.038 223 E HA -0.232 4.118 4.350 0.000 0.000 0.195 223 E C 2.172 178.664 176.600 -0.179 0.000 1.000 223 E CA 1.747 57.962 56.400 -0.308 0.000 0.803 223 E CB -0.205 29.288 29.700 -0.345 0.000 0.750 223 E HN 0.478 nan 8.360 nan 0.000 0.448 224 E N 0.003 120.098 120.200 -0.175 0.000 2.058 224 E HA -0.222 4.128 4.350 0.000 0.000 0.194 224 E C 2.176 178.772 176.600 -0.005 0.000 0.997 224 E CA 1.099 57.425 56.400 -0.123 0.000 0.801 224 E CB -0.159 29.497 29.700 -0.073 0.000 0.746 224 E HN 0.270 nan 8.360 nan 0.000 0.450 225 I N 1.240 121.799 120.570 -0.017 0.000 2.113 225 I HA -0.354 3.816 4.170 0.000 0.000 0.242 225 I C 2.611 178.759 176.117 0.052 0.000 1.064 225 I CA 1.115 62.398 61.300 -0.029 0.000 1.320 225 I CB -0.979 36.934 38.000 -0.144 0.000 1.028 225 I HN 0.215 nan 8.210 nan 0.000 0.406 226 C N -0.483 118.908 119.300 0.152 0.000 2.398 226 C HA -0.245 4.215 4.460 0.000 0.000 0.276 226 C C 2.746 177.906 174.990 0.283 0.000 1.222 226 C CA 1.128 60.306 59.018 0.267 0.000 1.746 226 C CB -1.543 26.446 27.740 0.414 0.000 2.039 226 C HN 0.530 nan 8.230 nan 0.000 0.470 227 H N 0.121 119.255 119.070 0.107 0.000 2.319 227 H HA -0.151 4.405 4.556 0.000 0.000 0.299 227 H C 2.450 177.816 175.328 0.063 0.000 1.092 227 H CA 1.369 57.467 56.048 0.083 0.000 1.302 227 H CB -0.207 29.596 29.762 0.069 0.000 1.373 227 H HN 0.529 nan 8.280 nan 0.000 0.497 228 A N 1.298 124.227 122.820 0.181 0.000 1.917 228 A HA -0.182 4.138 4.320 0.000 0.000 0.219 228 A C 2.507 180.142 177.584 0.084 0.000 1.182 228 A CA 1.450 53.548 52.037 0.101 0.000 0.633 228 A CB -0.850 18.181 19.000 0.051 0.000 0.819 228 A HN 0.286 nan 8.150 nan 0.000 0.448 229 L N -1.210 120.062 121.223 0.082 0.000 2.093 229 L HA -0.125 4.215 4.340 0.000 0.000 0.208 229 L C 3.050 179.977 176.870 0.094 0.000 1.085 229 L CA 1.008 55.893 54.840 0.074 0.000 0.755 229 L CB -0.709 41.390 42.059 0.067 0.000 0.904 229 L HN 0.420 nan 8.230 nan 0.000 0.435 230 A N -0.043 122.838 122.820 0.103 0.000 1.930 230 A HA -0.192 4.128 4.320 0.000 0.000 0.217 230 A C 1.939 179.559 177.584 0.059 0.000 1.175 230 A CA 1.681 53.766 52.037 0.080 0.000 0.627 230 A CB -0.416 18.619 19.000 0.058 0.000 0.815 230 A HN 0.351 nan 8.150 nan 0.000 0.443 231 D N -0.012 120.422 120.400 0.058 0.000 2.178 231 D HA -0.086 4.554 4.640 0.000 0.000 0.202 231 D C 1.835 178.186 176.300 0.084 0.000 0.974 231 D CA 1.113 55.144 54.000 0.051 0.000 0.841 231 D CB -0.202 40.630 40.800 0.054 0.000 0.953 231 D HN 0.546 nan 8.370 nan 0.000 0.478 232 I N 1.220 121.864 120.570 0.123 0.000 2.286 232 I HA -0.166 4.004 4.170 0.000 0.000 0.245 232 I C 2.587 178.826 176.117 0.203 0.000 1.104 232 I CA 0.747 62.177 61.300 0.216 0.000 1.397 232 I CB -0.194 37.897 38.000 0.152 0.000 1.072 232 I HN -0.113 nan 8.210 nan 0.000 0.417 233 A N 1.096 123.988 122.820 0.120 0.000 1.883 233 A HA -0.251 4.069 4.320 0.000 0.000 0.217 233 A C 2.484 180.106 177.584 0.064 0.000 1.186 233 A CA 2.700 54.793 52.037 0.093 0.000 0.624 233 A CB -1.349 17.700 19.000 0.082 0.000 0.822 233 A HN 0.522 nan 8.150 nan 0.000 0.444 234 T N -3.501 111.079 114.554 0.044 0.000 2.821 234 T HA -0.112 4.238 4.350 0.000 0.000 0.267 234 T C 1.766 176.442 174.700 -0.041 0.000 1.046 234 T CA 2.068 64.174 62.100 0.009 0.000 1.139 234 T CB -0.889 67.982 68.868 0.005 0.000 0.871 234 T HN 0.316 nan 8.240 nan 0.000 0.454 235 T N 0.865 115.370 114.554 -0.081 0.000 2.896 235 T HA -0.005 4.345 4.350 0.000 0.000 0.263 235 T C 0.486 174.915 174.700 -0.451 0.000 1.050 235 T CA 0.710 62.644 62.100 -0.277 0.000 1.140 235 T CB -0.232 68.403 68.868 -0.389 0.000 0.877 235 T HN 0.583 nan 8.240 nan 0.000 0.457 236 H N 2.038 121.099 119.070 -0.015 0.000 2.683 236 H HA 0.315 4.871 4.556 0.000 0.000 0.270 236 H C 0.600 175.901 175.328 -0.044 0.000 1.201 236 H CA -0.425 55.600 56.048 -0.039 0.000 1.277 236 H CB 0.892 30.625 29.762 -0.048 0.000 1.400 236 H HN 0.189 nan 8.280 nan 0.000 0.504 237 Q N 1.240 121.047 119.800 0.012 0.000 2.291 237 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 237 Q C 1.131 177.123 176.000 -0.013 0.000 0.970 237 Q CA 0.866 56.669 55.803 0.001 0.000 0.876 237 Q CB 0.160 28.890 28.738 -0.015 0.000 0.935 237 Q HN 0.719 nan 8.270 nan 0.000 0.455 238 D N 0.542 120.925 120.400 -0.029 0.000 2.371 238 D HA -0.064 4.577 4.640 0.000 0.000 0.221 238 D C 1.041 177.265 176.300 -0.126 0.000 0.986 238 D CA 0.139 54.090 54.000 -0.081 0.000 0.899 238 D CB -0.340 40.393 40.800 -0.112 0.000 0.902 238 D HN 0.320 nan 8.370 nan 0.000 0.530 239 I N -3.093 117.424 120.570 -0.090 0.000 2.797 239 I HA 0.517 4.687 4.170 0.000 0.000 0.307 239 I C -0.830 175.270 176.117 -0.029 0.000 1.033 239 I CA -1.221 60.009 61.300 -0.116 0.000 1.071 239 I CB 2.180 40.086 38.000 -0.156 0.000 1.255 239 I HN -0.182 nan 8.210 nan 0.000 0.445 240 Q N 3.766 123.559 119.800 -0.012 0.000 2.347 240 Q HA 0.646 4.986 4.340 0.000 0.000 0.271 240 Q C -1.917 174.117 176.000 0.058 0.000 1.064 240 Q CA -0.732 55.091 55.803 0.034 0.000 0.800 240 Q CB 2.259 31.023 28.738 0.042 0.000 1.304 240 Q HN 0.836 nan 8.270 nan 0.000 0.438 241 I N 3.656 124.271 120.570 0.075 0.000 2.362 241 I HA 0.372 4.542 4.170 0.000 0.000 0.289 241 I C -0.748 175.437 176.117 0.112 0.000 0.994 241 I CA -0.942 60.410 61.300 0.086 0.000 1.158 241 I CB 1.861 39.911 38.000 0.082 0.000 1.315 241 I HN 0.361 nan 8.210 nan 0.000 0.451 242 V N 6.923 126.906 119.914 0.115 0.000 2.435 242 V HA 0.306 4.426 4.120 0.000 0.000 0.290 242 V C -0.999 175.233 176.094 0.231 0.000 1.030 242 V CA -0.667 61.721 62.300 0.146 0.000 0.881 242 V CB 1.800 33.676 31.823 0.089 0.000 0.983 242 V HN 0.491 nan 8.190 nan 0.000 0.445 243 Y N 7.740 128.094 120.300 0.089 0.000 2.609 243 Y HA 0.491 5.041 4.550 0.000 0.000 0.350 243 Y C -2.684 173.288 175.900 0.120 0.000 1.050 243 Y CA -3.533 54.624 58.100 0.095 0.000 1.290 243 Y CB 1.971 40.479 38.460 0.081 0.000 1.094 243 Y HN 0.474 nan 8.280 nan 0.000 0.583 244 P HA 0.335 nan 4.420 nan 0.000 0.271 244 P C -0.421 176.876 177.300 -0.005 0.000 1.380 244 P CA 0.639 63.818 63.100 0.131 0.000 0.992 244 P CB 0.849 32.699 31.700 0.250 0.000 1.230 245 V N 3.684 123.459 119.914 -0.231 0.000 2.914 245 V HA 0.478 4.598 4.120 0.000 0.000 0.314 245 V C -0.347 175.733 176.094 -0.024 0.000 1.084 245 V CA -1.538 60.622 62.300 -0.234 0.000 0.963 245 V CB 1.595 32.976 31.823 -0.736 0.000 1.025 245 V HN 0.505 nan 8.190 nan 0.000 0.432 246 H N 3.398 122.456 119.070 -0.019 0.000 2.620 246 H HA 0.839 5.395 4.556 0.000 0.000 0.313 246 H C -0.627 174.739 175.328 0.064 0.000 1.075 246 H CA 0.531 56.594 56.048 0.025 0.000 1.397 246 H CB 1.111 30.898 29.762 0.041 0.000 1.446 246 H HN 1.317 nan 8.280 nan 0.000 0.493 247 L N 3.458 124.478 121.223 -0.338 0.000 2.350 247 L HA 0.696 5.036 4.340 0.000 0.000 0.260 247 L C -0.726 175.966 176.870 -0.297 0.000 1.015 247 L CA -1.147 53.532 54.840 -0.268 0.000 0.821 247 L CB 1.905 43.922 42.059 -0.071 0.000 1.370 247 L HN 0.840 nan 8.230 nan 0.000 0.416 248 N N -0.057 118.532 118.700 -0.185 0.000 2.469 248 N HA 0.782 5.522 4.740 0.000 0.000 0.286 248 N C -2.119 173.347 175.510 -0.074 0.000 1.275 248 N CA -1.447 51.535 53.050 -0.114 0.000 0.790 248 N CB 2.207 40.645 38.487 -0.082 0.000 1.446 248 N HN 0.430 nan 8.380 nan 0.000 0.501 249 P HA -0.166 nan 4.420 nan 0.000 0.217 249 P C 0.190 177.445 177.300 -0.074 0.000 1.158 249 P CA 1.774 64.842 63.100 -0.053 0.000 0.887 249 P CB 0.191 31.870 31.700 -0.035 0.000 0.792 250 N N -1.492 117.169 118.700 -0.065 0.000 2.300 250 N HA -0.042 4.699 4.740 0.000 0.000 0.179 250 N C 1.343 176.782 175.510 -0.119 0.000 1.016 250 N CA 0.989 53.991 53.050 -0.080 0.000 0.876 250 N CB -0.649 37.818 38.487 -0.034 0.000 0.979 250 N HN 0.064 nan 8.380 nan 0.000 0.432 251 V N -0.326 119.535 119.914 -0.088 0.000 3.189 251 V HA 0.306 4.426 4.120 0.000 0.000 0.366 251 V C 1.481 177.505 176.094 -0.116 0.000 1.313 251 V CA 0.211 62.455 62.300 -0.093 0.000 1.302 251 V CB -0.293 31.514 31.823 -0.028 0.000 1.260 251 V HN 0.068 nan 8.190 nan 0.000 0.484 252 R N -0.985 119.425 120.500 -0.151 0.000 2.580 252 R HA 0.175 4.515 4.340 0.000 0.000 0.161 252 R C 1.638 177.847 176.300 -0.152 0.000 1.659 252 R CA 0.707 56.743 56.100 -0.106 0.000 1.325 252 R CB -0.026 30.228 30.300 -0.077 0.000 1.254 252 R HN 0.676 nan 8.270 nan 0.000 0.474 253 E N 1.451 121.551 120.200 -0.166 0.000 2.170 253 E HA -0.254 4.096 4.350 0.000 0.000 0.229 253 E C -0.987 175.477 176.600 -0.227 0.000 1.074 253 E CA 2.420 58.719 56.400 -0.169 0.000 0.930 253 E CB -1.049 28.552 29.700 -0.164 0.000 0.806 253 E HN 0.300 nan 8.360 nan 0.000 0.478 254 P HA -0.102 nan 4.420 nan 0.000 0.216 254 P C 1.725 178.853 177.300 -0.287 0.000 1.153 254 P CA 1.172 63.929 63.100 -0.572 0.000 0.848 254 P CB -0.080 30.767 31.700 -1.422 0.000 0.787 255 V N 2.787 122.586 119.914 -0.190 0.000 2.220 255 V HA -0.289 3.831 4.120 0.000 0.000 0.250 255 V C 2.502 178.719 176.094 0.205 0.000 1.056 255 V CA 2.741 65.191 62.300 0.251 0.000 1.016 255 V CB -1.900 30.085 31.823 0.271 0.000 0.639 255 V HN 0.253 nan 8.190 nan 0.000 0.446 256 N N 0.801 119.566 118.700 0.108 0.000 2.453 256 N HA -0.194 4.546 4.740 0.000 0.000 0.183 256 N C 1.755 177.320 175.510 0.091 0.000 1.041 256 N CA 1.454 54.567 53.050 0.105 0.000 0.900 256 N CB -0.666 37.862 38.487 0.067 0.000 0.961 256 N HN 0.519 nan 8.380 nan 0.000 0.443 257 R N 0.594 121.127 120.500 0.054 0.000 2.073 257 R HA 0.062 4.402 4.340 0.000 0.000 0.234 257 R C 1.970 178.330 176.300 0.100 0.000 1.134 257 R CA 1.355 57.485 56.100 0.050 0.000 0.952 257 R CB -0.112 30.184 30.300 -0.007 0.000 0.850 257 R HN 0.253 nan 8.270 nan 0.000 0.433 258 I N 0.082 120.741 120.570 0.148 0.000 2.206 258 I HA -0.230 3.940 4.170 0.000 0.000 0.239 258 I C 2.122 178.344 176.117 0.176 0.000 1.078 258 I CA 1.032 62.440 61.300 0.180 0.000 1.367 258 I CB -0.243 37.938 38.000 0.302 0.000 1.078 258 I HN 0.161 nan 8.210 nan 0.000 0.413 259 L N 0.593 121.941 121.223 0.208 0.000 2.068 259 L HA 0.042 4.382 4.340 0.000 0.000 0.204 259 L C 2.788 179.760 176.870 0.169 0.000 1.076 259 L CA 1.234 56.192 54.840 0.196 0.000 0.753 259 L CB -1.314 40.887 42.059 0.237 0.000 0.910 259 L HN 0.300 nan 8.230 nan 0.000 0.439 260 G N -0.382 108.509 108.800 0.151 0.000 2.663 260 G HA2 -0.430 3.530 3.960 0.000 0.000 0.222 260 G HA3 -0.430 3.530 3.960 0.000 0.000 0.222 260 G C 1.362 176.329 174.900 0.113 0.000 1.146 260 G CA 1.765 46.935 45.100 0.116 0.000 0.764 260 G HN 0.476 nan 8.290 nan 0.000 0.608 261 H N -0.446 118.656 119.070 0.053 0.000 2.421 261 H HA 0.118 4.674 4.556 0.000 0.000 0.298 261 H C 0.978 176.331 175.328 0.041 0.000 1.087 261 H CA 0.579 56.650 56.048 0.040 0.000 1.330 261 H CB -0.055 29.726 29.762 0.032 0.000 1.388 261 H HN 0.162 nan 8.280 nan 0.000 0.526 262 V N 3.380 123.411 119.914 0.195 0.000 2.529 262 V HA -0.083 4.037 4.120 0.000 0.000 0.292 262 V C 1.256 177.399 176.094 0.082 0.000 1.028 262 V CA 0.553 62.937 62.300 0.140 0.000 1.074 262 V CB 1.198 33.099 31.823 0.129 0.000 0.958 262 V HN 0.584 nan 8.190 nan 0.000 0.481 263 K N 3.924 124.360 120.400 0.061 0.000 2.031 263 K HA -0.127 4.193 4.320 0.000 0.000 0.205 263 K C 1.250 177.881 176.600 0.051 0.000 1.049 263 K CA 1.698 58.008 56.287 0.039 0.000 0.939 263 K CB -0.240 32.274 32.500 0.025 0.000 0.717 263 K HN 0.541 nan 8.250 nan 0.000 0.438 264 N N 0.996 119.731 118.700 0.057 0.000 2.443 264 N HA -0.040 4.700 4.740 0.000 0.000 0.184 264 N C -0.214 175.341 175.510 0.075 0.000 1.037 264 N CA 0.584 53.670 53.050 0.059 0.000 0.896 264 N CB -0.024 38.497 38.487 0.056 0.000 0.959 264 N HN -0.009 nan 8.380 nan 0.000 0.442 265 V N 1.343 121.311 119.914 0.090 0.000 2.465 265 V HA 0.308 4.428 4.120 0.000 0.000 0.279 265 V C -0.145 176.018 176.094 0.115 0.000 1.045 265 V CA -0.578 61.790 62.300 0.113 0.000 0.938 265 V CB 1.321 33.225 31.823 0.135 0.000 0.986 265 V HN -0.011 nan 8.190 nan 0.000 0.467 266 I N 6.017 126.665 120.570 0.130 0.000 2.448 266 I HA 0.414 4.584 4.170 0.000 0.000 0.281 266 I C -0.583 175.627 176.117 0.154 0.000 1.027 266 I CA -0.004 61.372 61.300 0.127 0.000 1.111 266 I CB 1.521 39.593 38.000 0.120 0.000 1.236 266 I HN 0.372 nan 8.210 nan 0.000 0.452 267 L N 7.527 128.832 121.223 0.137 0.000 2.307 267 L HA 0.673 5.013 4.340 0.000 0.000 0.282 267 L C -0.002 176.921 176.870 0.089 0.000 1.051 267 L CA -0.230 54.680 54.840 0.116 0.000 0.804 267 L CB 0.977 43.087 42.059 0.086 0.000 1.197 267 L HN 0.480 nan 8.230 nan 0.000 0.431 268 I N -2.934 117.683 120.570 0.078 0.000 3.174 268 I HA 0.594 4.764 4.170 0.000 0.000 0.313 268 I C -0.904 175.253 176.117 0.067 0.000 1.155 268 I CA -0.999 60.361 61.300 0.099 0.000 0.977 268 I CB 2.078 40.186 38.000 0.181 0.000 1.248 268 I HN 0.323 nan 8.210 nan 0.000 0.453 269 D N 1.929 122.379 120.400 0.083 0.000 2.354 269 D HA 0.359 4.999 4.640 0.000 0.000 0.247 269 D C -2.394 173.967 176.300 0.100 0.000 1.138 269 D CA -0.730 53.314 54.000 0.073 0.000 0.958 269 D CB 1.121 41.961 40.800 0.068 0.000 1.144 269 D HN 0.320 nan 8.370 nan 0.000 0.458 270 P HA -0.055 nan 4.420 nan 0.000 0.269 270 P C -0.324 177.038 177.300 0.104 0.000 1.205 270 P CA 0.308 63.451 63.100 0.072 0.000 0.780 270 P CB 0.527 32.248 31.700 0.035 0.000 0.858 271 Q N 1.050 120.917 119.800 0.112 0.000 2.351 271 Q HA 0.353 4.693 4.340 0.000 0.000 0.273 271 Q C -0.038 176.046 176.000 0.139 0.000 1.077 271 Q CA -0.708 55.211 55.803 0.192 0.000 0.843 271 Q CB 1.382 30.357 28.738 0.395 0.000 1.367 271 Q HN 0.449 nan 8.270 nan 0.000 0.449 272 E N 0.269 120.567 120.200 0.165 0.000 2.371 272 E HA -0.008 4.342 4.350 0.000 0.000 0.257 272 E C 0.280 177.027 176.600 0.245 0.000 1.134 272 E CA -0.187 56.310 56.400 0.163 0.000 0.919 272 E CB 0.490 30.270 29.700 0.134 0.000 1.025 272 E HN 0.491 nan 8.360 nan 0.000 0.438 273 Y N 1.657 122.035 120.300 0.131 0.000 2.114 273 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 273 Y C 1.850 177.894 175.900 0.239 0.000 1.165 273 Y CA 1.758 59.967 58.100 0.182 0.000 1.148 273 Y CB -0.261 38.285 38.460 0.144 0.000 0.972 273 Y HN 0.568 nan 8.280 nan 0.000 0.504 274 L N 0.546 121.788 121.223 0.031 0.000 1.976 274 L HA -0.095 4.245 4.340 0.000 0.000 0.209 274 L C -0.692 176.217 176.870 0.066 0.000 1.071 274 L CA 2.103 56.919 54.840 -0.040 0.000 0.746 274 L CB -1.688 40.398 42.059 0.045 0.000 0.890 274 L HN 0.083 nan 8.230 nan 0.000 0.432 275 P HA -0.219 nan 4.420 nan 0.000 0.215 275 P C 1.706 179.254 177.300 0.413 0.000 1.153 275 P CA 1.530 64.812 63.100 0.304 0.000 0.853 275 P CB -0.263 31.606 31.700 0.282 0.000 0.788 276 F N 0.128 120.191 119.950 0.188 0.000 2.216 276 F HA -0.176 4.351 4.527 0.000 0.000 0.300 276 F C 1.898 177.739 175.800 0.068 0.000 1.085 276 F CA 1.225 59.307 58.000 0.136 0.000 1.326 276 F CB -0.633 38.445 39.000 0.130 0.000 1.027 276 F HN -0.297 nan 8.300 nan 0.000 0.497 277 V N -1.124 118.812 119.914 0.037 0.000 2.427 277 V HA -0.291 3.829 4.120 0.000 0.000 0.248 277 V C 2.008 178.073 176.094 -0.049 0.000 1.051 277 V CA 1.814 64.062 62.300 -0.087 0.000 1.048 277 V CB -1.130 30.590 31.823 -0.172 0.000 0.666 277 V HN 0.633 nan 8.190 nan 0.000 0.456 278 W N 0.423 121.679 121.300 -0.073 0.000 2.355 278 W HA -0.051 4.609 4.660 0.000 0.000 0.309 278 W C 1.295 177.777 176.519 -0.063 0.000 1.206 278 W CA 1.087 58.411 57.345 -0.035 0.000 1.284 278 W CB -0.063 29.413 29.460 0.027 0.000 1.145 278 W HN 0.071 nan 8.180 nan 0.000 0.502 282 H N 0.436 119.176 119.070 -0.550 0.000 2.525 282 H HA 0.588 5.144 4.556 0.000 0.000 0.275 282 H C 0.582 175.763 175.328 -0.246 0.000 0.984 282 H CA 1.021 56.760 56.048 -0.515 0.000 1.264 282 H CB 0.022 29.273 29.762 -0.852 0.000 1.432 282 H HN 0.301 nan 8.280 nan 0.000 0.549 283 A N -0.264 122.424 122.820 -0.220 0.000 2.466 283 A HA 0.027 4.347 4.320 0.000 0.000 0.238 283 A C 0.843 178.401 177.584 -0.044 0.000 1.074 283 A CA 0.289 52.250 52.037 -0.127 0.000 0.774 283 A CB -0.169 18.766 19.000 -0.109 0.000 1.015 283 A HN 0.809 nan 8.150 nan 0.000 0.498 284 W N 2.000 123.211 121.300 -0.149 0.000 2.630 284 W HA 0.475 5.136 4.660 0.000 0.000 0.271 284 W C -0.243 176.318 176.519 0.070 0.000 1.244 284 W CA 0.453 57.753 57.345 -0.075 0.000 1.353 284 W CB 0.144 29.514 29.460 -0.150 0.000 1.080 284 W HN 0.511 nan 8.180 nan 0.000 0.594 285 L N 1.106 122.304 121.223 -0.041 0.000 2.506 285 L HA 0.452 4.792 4.340 0.000 0.000 0.257 285 L C -1.382 175.435 176.870 -0.087 0.000 0.964 285 L CA -0.876 53.842 54.840 -0.203 0.000 0.836 285 L CB 1.681 43.557 42.059 -0.304 0.000 1.384 285 L HN -0.238 nan 8.230 nan 0.000 0.410 286 I N 4.979 125.477 120.570 -0.121 0.000 2.382 286 I HA 0.381 4.551 4.170 0.000 0.000 0.286 286 I C -0.806 175.262 176.117 -0.083 0.000 1.002 286 I CA -0.389 60.861 61.300 -0.083 0.000 1.135 286 I CB 1.443 39.397 38.000 -0.078 0.000 1.288 286 I HN 0.492 nan 8.210 nan 0.000 0.448 287 L N 5.450 126.629 121.223 -0.074 0.000 2.287 287 L HA 0.560 4.900 4.340 0.000 0.000 0.287 287 L C 0.031 176.836 176.870 -0.109 0.000 1.022 287 L CA 0.042 54.827 54.840 -0.092 0.000 0.814 287 L CB 1.942 43.940 42.059 -0.101 0.000 1.217 287 L HN 0.650 nan 8.230 nan 0.000 0.420 288 T N 0.796 115.287 114.554 -0.106 0.000 2.816 288 T HA 0.246 4.596 4.350 0.000 0.000 0.299 288 T C -0.544 174.075 174.700 -0.135 0.000 1.230 288 T CA -0.482 61.547 62.100 -0.118 0.000 1.007 288 T CB 1.703 70.524 68.868 -0.078 0.000 1.289 288 T HN 0.792 nan 8.240 nan 0.000 0.508 289 D N 0.614 120.906 120.400 -0.179 0.000 2.540 289 D HA 0.161 4.801 4.640 0.000 0.000 0.229 289 D C 0.189 176.297 176.300 -0.320 0.000 1.250 289 D CA -0.303 53.590 54.000 -0.180 0.000 0.817 289 D CB 0.393 41.103 40.800 -0.150 0.000 1.060 289 D HN 0.437 nan 8.370 nan 0.000 0.508 290 S N -1.319 114.157 115.700 -0.374 0.000 2.664 290 S HA 0.641 5.111 4.470 0.000 0.000 0.304 290 S C 1.226 175.737 174.600 -0.149 0.000 1.099 290 S CA -0.126 57.744 58.200 -0.550 0.000 1.003 290 S CB 1.791 64.669 63.200 -0.537 0.000 1.092 290 S HN 0.016 nan 8.310 nan 0.000 0.525 291 G N 1.041 109.848 108.800 0.012 0.000 2.547 291 G HA2 0.193 4.153 3.960 0.000 0.000 0.214 291 G HA3 0.193 4.153 3.960 0.000 0.000 0.214 291 G C 1.454 176.353 174.900 -0.002 0.000 1.254 291 G CA 0.470 45.594 45.100 0.040 0.000 0.817 291 G HN 1.162 nan 8.290 nan 0.000 0.551 292 G N 1.119 109.929 108.800 0.017 0.000 2.679 292 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 292 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 292 G C 1.808 176.712 174.900 0.006 0.000 1.164 292 G CA 1.388 46.489 45.100 0.002 0.000 0.769 292 G HN 0.406 nan 8.290 nan 0.000 0.610 293 I N 0.971 121.563 120.570 0.037 0.000 2.315 293 I HA -0.205 3.965 4.170 0.000 0.000 0.251 293 I C 2.850 178.982 176.117 0.025 0.000 1.125 293 I CA 1.632 62.969 61.300 0.061 0.000 1.392 293 I CB -0.240 37.810 38.000 0.083 0.000 1.065 293 I HN 0.344 nan 8.210 nan 0.000 0.424 294 Q N -0.270 119.528 119.800 -0.003 0.000 2.364 294 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 294 Q C 1.544 177.559 176.000 0.026 0.000 0.977 294 Q CA 1.297 57.103 55.803 0.006 0.000 0.885 294 Q CB -0.095 28.642 28.738 -0.001 0.000 0.941 294 Q HN 0.640 nan 8.270 nan 0.000 0.464 295 E N -0.542 119.635 120.200 -0.040 0.000 2.460 295 E HA -0.009 4.341 4.350 0.000 0.000 0.200 295 E C 0.893 177.530 176.600 0.062 0.000 1.011 295 E CA 0.162 56.535 56.400 -0.046 0.000 0.912 295 E CB 0.549 30.075 29.700 -0.290 0.000 0.953 295 E HN 0.387 nan 8.360 nan 0.000 0.494 296 E N 0.697 120.933 120.200 0.060 0.000 2.280 296 E HA 0.152 4.502 4.350 0.000 0.000 0.197 296 E C 2.088 178.726 176.600 0.063 0.000 0.913 296 E CA 0.485 56.934 56.400 0.082 0.000 0.995 296 E CB -0.083 29.685 29.700 0.112 0.000 0.991 296 E HN 0.069 nan 8.360 nan 0.000 0.484 297 A N 2.690 125.535 122.820 0.042 0.000 1.927 297 A HA -0.165 4.155 4.320 0.000 0.000 0.220 297 A C -0.362 177.211 177.584 -0.017 0.000 1.185 297 A CA 1.843 53.878 52.037 -0.003 0.000 0.639 297 A CB -1.712 17.273 19.000 -0.025 0.000 0.820 297 A HN 0.137 nan 8.150 nan 0.000 0.451 298 P HA -0.080 nan 4.420 nan 0.000 0.219 298 P C 1.394 178.697 177.300 0.005 0.000 1.146 298 P CA 1.622 64.713 63.100 -0.014 0.000 0.808 298 P CB -0.188 31.520 31.700 0.013 0.000 0.779 299 S N -0.873 114.846 115.700 0.031 0.000 2.474 299 S HA 0.014 4.484 4.470 0.000 0.000 0.235 299 S C 1.405 176.016 174.600 0.018 0.000 0.997 299 S CA 0.770 58.992 58.200 0.037 0.000 0.949 299 S CB -0.697 62.536 63.200 0.055 0.000 0.766 299 S HN 0.196 nan 8.310 nan 0.000 0.517 300 L N 0.492 121.712 121.223 -0.006 0.000 2.700 300 L HA 0.316 4.656 4.340 0.000 0.000 0.234 300 L C 1.380 178.223 176.870 -0.045 0.000 1.156 300 L CA 0.049 54.873 54.840 -0.027 0.000 0.946 300 L CB -0.303 41.728 42.059 -0.047 0.000 1.216 300 L HN 0.386 nan 8.230 nan 0.000 0.493 301 G N 0.613 109.384 108.800 -0.049 0.000 2.160 301 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 301 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 301 G C -0.048 174.768 174.900 -0.140 0.000 1.022 301 G CA -0.119 44.933 45.100 -0.080 0.000 0.741 301 G HN 0.193 nan 8.290 nan 0.000 0.508 302 K N 0.638 120.952 120.400 -0.144 0.000 2.293 302 K HA 0.474 4.795 4.320 0.000 0.000 0.267 302 K C -2.570 173.886 176.600 -0.240 0.000 1.010 302 K CA -2.336 53.834 56.287 -0.194 0.000 0.875 302 K CB 1.890 34.304 32.500 -0.142 0.000 1.106 302 K HN 0.062 nan 8.250 nan 0.000 0.450 303 P HA 0.066 nan 4.420 nan 0.000 0.268 303 P C -0.552 176.606 177.300 -0.236 0.000 1.205 303 P CA -0.292 62.597 63.100 -0.352 0.000 0.771 303 P CB 0.587 31.969 31.700 -0.530 0.000 0.858 304 V N 4.657 124.472 119.914 -0.165 0.000 2.444 304 V HA 0.308 4.428 4.120 0.000 0.000 0.294 304 V C 0.013 176.046 176.094 -0.101 0.000 1.022 304 V CA -0.523 61.707 62.300 -0.117 0.000 0.850 304 V CB 1.385 33.165 31.823 -0.072 0.000 0.992 304 V HN 0.354 nan 8.190 nan 0.000 0.426 305 L N 5.669 126.833 121.223 -0.098 0.000 2.272 305 L HA 0.602 4.942 4.340 0.000 0.000 0.289 305 L C -0.100 176.730 176.870 -0.068 0.000 1.032 305 L CA -0.453 54.340 54.840 -0.079 0.000 0.810 305 L CB 1.598 43.611 42.059 -0.077 0.000 1.205 305 L HN 0.383 nan 8.230 nan 0.000 0.422 309 D N 0.435 120.837 120.400 0.003 0.000 2.355 309 D HA 0.029 4.669 4.640 0.000 0.000 0.206 309 D C 0.572 176.877 176.300 0.008 0.000 1.010 309 D CA 1.373 55.376 54.000 0.005 0.000 0.875 309 D CB 0.759 41.563 40.800 0.007 0.000 0.966 309 D HN 0.596 nan 8.370 nan 0.000 0.512 310 T N -3.042 111.519 114.554 0.012 0.000 2.812 310 T HA 0.585 4.935 4.350 0.000 0.000 0.294 310 T C -0.424 174.288 174.700 0.021 0.000 1.159 310 T CA -0.703 61.407 62.100 0.016 0.000 1.008 310 T CB 2.836 71.716 68.868 0.020 0.000 1.289 310 T HN -0.131 nan 8.240 nan 0.000 0.514 311 T N -1.190 113.379 114.554 0.025 0.000 2.853 311 T HA 0.425 4.775 4.350 0.000 0.000 0.311 311 T C -0.395 174.327 174.700 0.037 0.000 1.307 311 T CA -0.443 61.675 62.100 0.031 0.000 1.019 311 T CB 2.141 71.026 68.868 0.028 0.000 1.264 311 T HN 0.895 nan 8.240 nan 0.000 0.497 312 E N 0.596 120.819 120.200 0.038 0.000 2.479 312 E HA 0.157 4.507 4.350 0.000 0.000 0.193 312 E C 0.137 176.766 176.600 0.049 0.000 1.049 312 E CA -0.128 56.294 56.400 0.038 0.000 0.870 312 E CB 0.262 29.980 29.700 0.030 0.000 0.944 312 E HN 0.237 nan 8.360 nan 0.000 0.492 313 R N 0.810 121.350 120.500 0.066 0.000 3.057 313 R HA 0.186 4.526 4.340 0.000 0.000 0.291 313 R C -2.145 174.249 176.300 0.157 0.000 1.394 313 R CA -1.726 54.462 56.100 0.145 0.000 1.630 313 R CB 0.581 30.951 30.300 0.116 0.000 1.268 313 R HN 0.166 nan 8.270 nan 0.000 0.621 314 P HA -0.132 nan 4.420 nan 0.000 0.218 314 P C 0.419 177.748 177.300 0.049 0.000 1.149 314 P CA 1.135 64.273 63.100 0.064 0.000 0.817 314 P CB 0.523 32.249 31.700 0.043 0.000 0.785 315 E N 0.384 120.619 120.200 0.057 0.000 2.204 315 E HA -0.104 4.246 4.350 0.000 0.000 0.195 315 E C 2.212 178.762 176.600 -0.083 0.000 0.990 315 E CA 1.445 57.807 56.400 -0.063 0.000 0.821 315 E CB -0.841 28.735 29.700 -0.206 0.000 0.750 315 E HN 0.259 nan 8.360 nan 0.000 0.477 316 A N 0.430 123.276 122.820 0.044 0.000 1.970 316 A HA -0.058 4.262 4.320 0.000 0.000 0.216 316 A C 2.374 179.969 177.584 0.018 0.000 1.170 316 A CA 0.752 52.827 52.037 0.063 0.000 0.645 316 A CB -0.305 18.827 19.000 0.220 0.000 0.816 316 A HN 0.151 nan 8.150 nan 0.000 0.447 317 V N -0.235 119.692 119.914 0.021 0.000 2.453 317 V HA -0.176 3.944 4.120 0.000 0.000 0.247 317 V C 2.690 178.774 176.094 -0.017 0.000 1.048 317 V CA 2.366 64.666 62.300 -0.000 0.000 1.049 317 V CB -1.060 30.766 31.823 0.005 0.000 0.672 317 V HN 0.583 nan 8.190 nan 0.000 0.457 318 T N 0.540 115.082 114.554 -0.021 0.000 2.777 318 T HA -0.100 4.250 4.350 0.000 0.000 0.266 318 T C 2.012 176.687 174.700 -0.041 0.000 1.040 318 T CA 1.521 63.603 62.100 -0.031 0.000 1.141 318 T CB -0.343 68.504 68.868 -0.034 0.000 0.868 318 T HN 0.545 nan 8.240 nan 0.000 0.444 319 A N 0.432 123.221 122.820 -0.052 0.000 2.014 319 A HA 0.421 4.741 4.320 0.000 0.000 0.218 319 A C 2.104 179.655 177.584 -0.055 0.000 1.163 319 A CA 1.348 53.350 52.037 -0.057 0.000 0.652 319 A CB -0.805 18.151 19.000 -0.073 0.000 0.808 319 A HN 0.830 nan 8.150 nan 0.000 0.449 320 G N -1.858 106.911 108.800 -0.052 0.000 2.141 320 G HA2 -0.279 3.681 3.960 0.000 0.000 0.231 320 G HA3 -0.279 3.681 3.960 0.000 0.000 0.231 320 G C 0.950 175.804 174.900 -0.078 0.000 0.984 320 G CA 1.270 46.332 45.100 -0.063 0.000 0.660 320 G HN 1.258 nan 8.290 nan 0.000 0.525 321 T N -2.727 111.791 114.554 -0.061 0.000 3.043 321 T HA 0.501 4.851 4.350 0.000 0.000 0.263 321 T C 0.891 175.551 174.700 -0.067 0.000 1.094 321 T CA 1.051 63.111 62.100 -0.067 0.000 1.127 321 T CB 0.696 69.549 68.868 -0.025 0.000 0.905 321 T HN 0.773 nan 8.240 nan 0.000 0.490 322 V N 0.644 120.533 119.914 -0.041 0.000 2.914 322 V HA 0.675 4.795 4.120 0.000 0.000 0.314 322 V C -0.613 175.456 176.094 -0.043 0.000 1.084 322 V CA -1.325 60.952 62.300 -0.038 0.000 0.963 322 V CB 2.267 34.090 31.823 0.000 0.000 1.025 322 V HN 0.316 nan 8.190 nan 0.000 0.432 323 R N 2.524 122.995 120.500 -0.048 0.000 2.538 323 R HA 0.597 4.937 4.340 0.000 0.000 0.292 323 R C -1.584 174.696 176.300 -0.033 0.000 1.008 323 R CA -0.688 55.387 56.100 -0.042 0.000 0.896 323 R CB 1.543 31.810 30.300 -0.055 0.000 1.187 323 R HN 0.676 nan 8.270 nan 0.000 0.440 324 L N 5.526 126.735 121.223 -0.022 0.000 2.361 324 L HA 0.188 4.528 4.340 0.000 0.000 0.278 324 L C 1.260 178.119 176.870 -0.019 0.000 1.113 324 L CA -0.338 54.492 54.840 -0.018 0.000 0.849 324 L CB 1.359 43.413 42.059 -0.009 0.000 1.155 324 L HN 0.599 nan 8.230 nan 0.000 0.452 325 V N -0.089 119.811 119.914 -0.023 0.000 3.528 325 V HA 0.566 4.686 4.120 0.000 0.000 0.294 325 V C 0.821 176.907 176.094 -0.014 0.000 1.404 325 V CA 0.249 62.538 62.300 -0.018 0.000 1.065 325 V CB -0.494 31.315 31.823 -0.023 0.000 0.904 325 V HN 1.030 nan 8.190 nan 0.000 0.435 326 G N 1.045 109.837 108.800 -0.014 0.000 2.725 326 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 326 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 326 G C 0.165 175.056 174.900 -0.015 0.000 1.357 326 G CA 0.038 45.132 45.100 -0.010 0.000 0.866 326 G HN 0.584 nan 8.290 nan 0.000 0.548 327 T N 0.405 114.952 114.554 -0.011 0.000 3.001 327 T HA 0.259 4.610 4.350 0.000 0.000 0.251 327 T C 0.347 175.039 174.700 -0.012 0.000 1.040 327 T CA 0.742 62.833 62.100 -0.015 0.000 0.985 327 T CB 0.104 68.966 68.868 -0.011 0.000 1.011 327 T HN 0.531 nan 8.240 nan 0.000 0.509 328 D N 2.088 122.486 120.400 -0.003 0.000 2.255 328 D HA 0.150 4.790 4.640 0.000 0.000 0.249 328 D C 1.278 177.586 176.300 0.013 0.000 1.078 328 D CA -0.301 53.702 54.000 0.004 0.000 0.896 328 D CB 1.478 42.283 40.800 0.009 0.000 1.194 328 D HN 0.289 nan 8.370 nan 0.000 0.429 329 K N 1.658 122.075 120.400 0.027 0.000 2.148 329 K HA -0.236 4.084 4.320 0.000 0.000 0.204 329 K C 1.561 178.189 176.600 0.047 0.000 1.050 329 K CA 0.977 57.291 56.287 0.046 0.000 0.942 329 K CB 0.066 32.617 32.500 0.086 0.000 0.724 329 K HN 0.163 nan 8.250 nan 0.000 0.446 330 Q N 1.862 121.688 119.800 0.043 0.000 2.014 330 Q HA -0.207 4.133 4.340 0.000 0.000 0.207 330 Q C 2.328 178.349 176.000 0.035 0.000 0.993 330 Q CA 2.253 58.080 55.803 0.040 0.000 0.850 330 Q CB -0.189 28.569 28.738 0.033 0.000 0.916 330 Q HN 0.445 nan 8.270 nan 0.000 0.417 331 R N -0.501 120.014 120.500 0.026 0.000 2.096 331 R HA -0.116 4.224 4.340 0.000 0.000 0.235 331 R C 1.963 178.275 176.300 0.019 0.000 1.127 331 R CA 1.333 57.446 56.100 0.020 0.000 0.968 331 R CB -0.245 30.062 30.300 0.012 0.000 0.861 331 R HN 0.349 nan 8.270 nan 0.000 0.440 332 I N 0.673 121.253 120.570 0.017 0.000 2.127 332 I HA -0.229 3.941 4.170 0.000 0.000 0.241 332 I C 2.398 178.531 176.117 0.027 0.000 1.075 332 I CA 1.163 62.470 61.300 0.012 0.000 1.334 332 I CB -1.261 36.742 38.000 0.006 0.000 1.040 332 I HN 0.055 nan 8.210 nan 0.000 0.405 333 V N 0.956 120.899 119.914 0.047 0.000 2.343 333 V HA -0.225 3.895 4.120 0.000 0.000 0.247 333 V C 2.449 178.590 176.094 0.080 0.000 1.051 333 V CA 1.596 63.941 62.300 0.074 0.000 1.036 333 V CB -0.829 31.049 31.823 0.091 0.000 0.654 333 V HN 0.425 nan 8.190 nan 0.000 0.451 334 E N -0.231 120.007 120.200 0.063 0.000 2.110 334 E HA -0.206 4.144 4.350 0.000 0.000 0.193 334 E C 2.315 178.944 176.600 0.049 0.000 0.988 334 E CA 1.109 57.546 56.400 0.061 0.000 0.804 334 E CB -0.136 29.591 29.700 0.045 0.000 0.745 334 E HN 0.578 nan 8.360 nan 0.000 0.458 335 E N 0.547 120.766 120.200 0.032 0.000 2.077 335 E HA -0.140 4.210 4.350 0.000 0.000 0.193 335 E C 2.354 178.969 176.600 0.025 0.000 0.989 335 E CA 0.740 57.152 56.400 0.019 0.000 0.800 335 E CB -0.180 29.521 29.700 0.002 0.000 0.746 335 E HN 0.125 nan 8.360 nan 0.000 0.452 336 V N 1.379 121.308 119.914 0.025 0.000 2.343 336 V HA -0.236 3.884 4.120 0.000 0.000 0.247 336 V C 2.396 178.496 176.094 0.010 0.000 1.051 336 V CA 2.134 64.452 62.300 0.029 0.000 1.036 336 V CB -0.918 30.914 31.823 0.015 0.000 0.654 336 V HN 0.281 nan 8.190 nan 0.000 0.451 337 T N -0.079 114.475 114.554 -0.000 0.000 2.684 337 T HA -0.269 4.081 4.350 0.000 0.000 0.267 337 T C 1.989 176.731 174.700 0.071 0.000 1.036 337 T CA 1.958 64.078 62.100 0.033 0.000 1.148 337 T CB -0.319 68.654 68.868 0.176 0.000 0.863 337 T HN 0.452 nan 8.240 nan 0.000 0.436 338 R N 0.419 120.961 120.500 0.069 0.000 2.094 338 R HA -0.138 4.202 4.340 0.000 0.000 0.239 338 R C 2.206 178.561 176.300 0.091 0.000 1.137 338 R CA 1.463 57.603 56.100 0.067 0.000 0.943 338 R CB -0.563 29.765 30.300 0.046 0.000 0.850 338 R HN 0.193 nan 8.270 nan 0.000 0.433 339 L N 1.111 122.399 121.223 0.107 0.000 1.990 339 L HA -0.185 4.155 4.340 0.000 0.000 0.213 339 L C 2.433 179.476 176.870 0.289 0.000 1.072 339 L CA 1.611 56.559 54.840 0.180 0.000 0.755 339 L CB -0.962 41.173 42.059 0.127 0.000 0.889 339 L HN 0.340 nan 8.230 nan 0.000 0.432 340 L N -0.835 120.572 121.223 0.306 0.000 2.079 340 L HA -0.292 4.048 4.340 0.000 0.000 0.210 340 L C 2.606 179.524 176.870 0.080 0.000 1.081 340 L CA 1.632 56.577 54.840 0.174 0.000 0.752 340 L CB -0.239 41.779 42.059 -0.069 0.000 0.896 340 L HN 0.357 nan 8.230 nan 0.000 0.433 341 K N -0.595 119.856 120.400 0.085 0.000 2.098 341 K HA -0.111 4.209 4.320 0.000 0.000 0.203 341 K C 0.629 177.268 176.600 0.064 0.000 1.051 341 K CA 0.683 57.008 56.287 0.063 0.000 0.957 341 K CB 0.173 32.711 32.500 0.064 0.000 0.738 341 K HN 0.002 nan 8.250 nan 0.000 0.447 342 D N 1.172 121.622 120.400 0.083 0.000 2.411 342 D HA -0.001 4.639 4.640 0.000 0.000 0.225 342 D C 0.233 176.600 176.300 0.112 0.000 1.156 342 D CA 0.059 54.106 54.000 0.078 0.000 0.874 342 D CB 1.555 42.395 40.800 0.066 0.000 1.034 342 D HN 0.173 nan 8.370 nan 0.000 0.502 343 E N 3.043 123.300 120.200 0.095 0.000 2.274 343 E HA -0.096 4.254 4.350 0.000 0.000 0.194 343 E C 1.038 177.721 176.600 0.138 0.000 0.996 343 E CA 0.968 57.443 56.400 0.125 0.000 0.840 343 E CB 0.170 29.914 29.700 0.074 0.000 0.772 343 E HN 0.361 nan 8.360 nan 0.000 0.491 344 N N 0.447 119.199 118.700 0.086 0.000 2.270 344 N HA -0.142 4.598 4.740 0.000 0.000 0.181 344 N C 1.519 177.058 175.510 0.048 0.000 1.016 344 N CA 1.092 54.176 53.050 0.058 0.000 0.870 344 N CB -0.166 38.340 38.487 0.032 0.000 0.979 344 N HN 0.183 nan 8.380 nan 0.000 0.431 345 E N 0.480 120.716 120.200 0.060 0.000 2.107 345 E HA -0.129 4.221 4.350 0.000 0.000 0.191 345 E C 1.778 178.389 176.600 0.018 0.000 0.982 345 E CA 0.758 57.177 56.400 0.031 0.000 0.809 345 E CB -0.341 29.382 29.700 0.038 0.000 0.756 345 E HN 0.431 nan 8.360 nan 0.000 0.459 346 Y N 0.573 120.850 120.300 -0.038 0.000 2.220 346 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 346 Y C 1.993 177.839 175.900 -0.090 0.000 1.129 346 Y CA 1.628 59.677 58.100 -0.085 0.000 1.161 346 Y CB 0.041 38.481 38.460 -0.034 0.000 0.997 346 Y HN 0.018 nan 8.280 nan 0.000 0.522 347 Q N 0.841 120.690 119.800 0.082 0.000 2.224 347 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 347 Q C 1.141 177.080 176.000 -0.101 0.000 0.970 347 Q CA 0.864 56.672 55.803 0.008 0.000 0.865 347 Q CB -0.776 28.006 28.738 0.074 0.000 0.922 347 Q HN 0.494 nan 8.270 nan 0.000 0.445 351 R N 1.553 121.955 120.500 -0.163 0.000 2.297 351 R HA 0.450 4.790 4.340 0.000 0.000 0.197 351 R C 0.795 176.988 176.300 -0.179 0.000 0.943 351 R CA 0.574 56.592 56.100 -0.136 0.000 1.038 351 R CB 0.170 30.399 30.300 -0.118 0.000 0.957 351 R HN 0.402 nan 8.270 nan 0.000 0.484 352 A N 1.492 124.217 122.820 -0.159 0.000 2.520 352 A HA 0.012 4.332 4.320 0.000 0.000 0.245 352 A C -0.673 176.872 177.584 -0.064 0.000 1.072 352 A CA 0.048 52.000 52.037 -0.142 0.000 0.761 352 A CB -0.208 18.726 19.000 -0.111 0.000 1.004 352 A HN 0.337 nan 8.150 nan 0.000 0.499 353 H N 1.885 120.919 119.070 -0.059 0.000 2.848 353 H HA 0.025 4.581 4.556 0.000 0.000 0.341 353 H C 0.541 175.835 175.328 -0.058 0.000 1.060 353 H CA -0.199 55.819 56.048 -0.051 0.000 1.444 353 H CB 0.568 30.303 29.762 -0.046 0.000 1.446 353 H HN 0.757 nan 8.280 nan 0.000 0.583 354 N N 5.075 123.832 118.700 0.096 0.000 2.431 354 N HA -0.018 4.722 4.740 0.000 0.000 0.265 354 N C -1.661 173.823 175.510 -0.043 0.000 1.184 354 N CA -1.894 51.177 53.050 0.036 0.000 0.943 354 N CB 0.925 39.457 38.487 0.074 0.000 1.080 354 N HN 0.453 nan 8.380 nan 0.000 0.477 355 P HA -0.095 nan 4.420 nan 0.000 0.223 355 P C 0.493 177.567 177.300 -0.378 0.000 1.151 355 P CA 1.042 63.954 63.100 -0.314 0.000 0.787 355 P CB 0.027 31.442 31.700 -0.476 0.000 0.788 356 Y N 0.559 120.863 120.300 0.006 0.000 2.571 356 Y HA 0.289 4.839 4.550 0.000 0.000 0.294 356 Y C 1.785 177.689 175.900 0.006 0.000 1.141 356 Y CA 0.950 59.055 58.100 0.008 0.000 1.308 356 Y CB -0.439 38.029 38.460 0.015 0.000 1.002 356 Y HN 0.042 nan 8.280 nan 0.000 0.551 357 G N -0.525 108.320 108.800 0.075 0.000 2.339 357 G HA2 0.207 4.167 3.960 0.000 0.000 0.302 357 G HA3 0.207 4.167 3.960 0.000 0.000 0.302 357 G C -1.257 173.642 174.900 -0.001 0.000 1.425 357 G CA -0.237 44.887 45.100 0.039 0.000 0.899 357 G HN 0.066 nan 8.290 nan 0.000 0.619 358 D N -1.732 118.653 120.400 -0.025 0.000 2.469 358 D HA 0.407 5.047 4.640 0.000 0.000 0.215 358 D C 1.560 177.850 176.300 -0.017 0.000 1.154 358 D CA 0.825 54.791 54.000 -0.057 0.000 0.832 358 D CB 0.403 41.140 40.800 -0.104 0.000 1.008 358 D HN 2.080 nan 8.370 nan 0.000 0.506 359 G N 0.485 109.293 108.800 0.013 0.000 2.157 359 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 359 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 359 G C 0.499 175.413 174.900 0.023 0.000 0.982 359 G CA -0.094 45.028 45.100 0.036 0.000 0.650 359 G HN 0.285 nan 8.290 nan 0.000 0.527 360 Q N -0.484 119.316 119.800 -0.000 0.000 2.182 360 Q HA 0.619 4.959 4.340 0.000 0.000 0.270 360 Q C 1.826 177.806 176.000 -0.033 0.000 0.861 360 Q CA 0.543 56.337 55.803 -0.014 0.000 1.098 360 Q CB 0.728 29.456 28.738 -0.018 0.000 1.188 360 Q HN 0.680 nan 8.270 nan 0.000 0.464 361 A N -0.305 122.494 122.820 -0.034 0.000 1.898 361 A HA -0.132 4.188 4.320 0.000 0.000 0.216 361 A C 2.110 179.618 177.584 -0.126 0.000 1.181 361 A CA 1.172 53.175 52.037 -0.057 0.000 0.620 361 A CB -0.465 18.515 19.000 -0.034 0.000 0.819 361 A HN 0.501 nan 8.150 nan 0.000 0.442 362 C N -0.798 118.421 119.300 -0.134 0.000 2.425 362 C HA -0.049 4.411 4.460 0.000 0.000 0.277 362 C C 3.217 178.090 174.990 -0.196 0.000 1.280 362 C CA 1.181 60.081 59.018 -0.197 0.000 1.744 362 C CB -1.298 26.333 27.740 -0.181 0.000 1.989 362 C HN 0.600 nan 8.230 nan 0.000 0.491 363 S N 0.345 115.967 115.700 -0.131 0.000 2.359 363 S HA -0.162 4.308 4.470 0.000 0.000 0.224 363 S C 2.032 176.553 174.600 -0.130 0.000 1.035 363 S CA 1.374 59.508 58.200 -0.111 0.000 1.018 363 S CB -0.251 62.909 63.200 -0.066 0.000 0.876 363 S HN 0.627 nan 8.310 nan 0.000 0.448 364 R N 0.361 120.788 120.500 -0.123 0.000 2.115 364 R HA 0.078 4.418 4.340 0.000 0.000 0.230 364 R C 2.183 178.350 176.300 -0.222 0.000 1.111 364 R CA 1.091 57.123 56.100 -0.114 0.000 0.976 364 R CB -0.411 29.864 30.300 -0.041 0.000 0.870 364 R HN 0.401 nan 8.270 nan 0.000 0.445 365 I N 1.007 121.361 120.570 -0.360 0.000 2.163 365 I HA -0.281 3.889 4.170 0.000 0.000 0.240 365 I C 2.185 177.971 176.117 -0.551 0.000 1.081 365 I CA 1.333 62.206 61.300 -0.711 0.000 1.353 365 I CB -0.282 37.191 38.000 -0.878 0.000 1.054 365 I HN 0.126 nan 8.210 nan 0.000 0.407 366 L N 0.082 121.069 121.223 -0.392 0.000 2.083 366 L HA -0.204 4.136 4.340 0.000 0.000 0.209 366 L C 2.505 179.292 176.870 -0.140 0.000 1.083 366 L CA 1.349 56.027 54.840 -0.271 0.000 0.752 366 L CB -0.849 41.105 42.059 -0.175 0.000 0.899 366 L HN 0.261 nan 8.230 nan 0.000 0.433 367 E N 0.864 120.963 120.200 -0.169 0.000 2.077 367 E HA -0.170 4.180 4.350 0.000 0.000 0.193 367 E C 2.201 178.699 176.600 -0.170 0.000 0.989 367 E CA 1.439 57.751 56.400 -0.147 0.000 0.800 367 E CB -0.059 29.575 29.700 -0.109 0.000 0.746 367 E HN 0.374 nan 8.360 nan 0.000 0.452 368 A N 0.196 122.856 122.820 -0.267 0.000 1.930 368 A HA -0.100 4.220 4.320 0.000 0.000 0.217 368 A C 2.189 179.661 177.584 -0.188 0.000 1.175 368 A CA 1.133 52.913 52.037 -0.427 0.000 0.627 368 A CB -0.588 17.804 19.000 -1.013 0.000 0.815 368 A HN 0.328 nan 8.150 nan 0.000 0.443 369 L N -1.049 120.090 121.223 -0.141 0.000 2.141 369 L HA -0.156 4.184 4.340 0.000 0.000 0.209 369 L C 2.529 179.449 176.870 0.083 0.000 1.094 369 L CA 1.364 56.191 54.840 -0.022 0.000 0.763 369 L CB -0.315 41.724 42.059 -0.033 0.000 0.908 369 L HN 0.359 nan 8.230 nan 0.000 0.437 370 K N 0.534 120.894 120.400 -0.067 0.000 2.005 370 K HA -0.043 4.277 4.320 0.000 0.000 0.206 370 K C 1.336 177.900 176.600 -0.061 0.000 1.044 370 K CA 1.633 57.773 56.287 -0.244 0.000 0.942 370 K CB -0.079 32.099 32.500 -0.537 0.000 0.727 370 K HN 0.403 nan 8.250 nan 0.000 0.439 371 N N 0.592 119.267 118.700 -0.042 0.000 2.314 371 N HA 0.036 4.776 4.740 0.000 0.000 0.200 371 N C -0.266 175.298 175.510 0.089 0.000 1.135 371 N CA 0.077 53.140 53.050 0.022 0.000 0.835 371 N CB 0.351 38.846 38.487 0.012 0.000 0.989 371 N HN 0.092 nan 8.380 nan 0.000 0.478 372 N N 0.982 119.763 118.700 0.134 0.000 2.598 372 N HA 0.113 4.853 4.740 0.000 0.000 0.295 372 N C -0.790 174.901 175.510 0.302 0.000 1.729 372 N CA -0.220 52.967 53.050 0.228 0.000 0.877 372 N CB 0.894 39.582 38.487 0.335 0.000 1.405 372 N HN 0.139 nan 8.380 nan 0.000 0.491 373 R N 0.426 121.081 120.500 0.258 0.000 2.643 373 R HA 0.264 4.604 4.340 0.000 0.000 0.270 373 R C 0.656 177.046 176.300 0.151 0.000 1.061 373 R CA -0.002 56.277 56.100 0.298 0.000 1.107 373 R CB 1.223 31.663 30.300 0.233 0.000 0.999 373 R HN 0.059 nan 8.270 nan 0.000 0.460 374 I N 0.000 120.635 120.570 0.108 0.000 2.984 374 I HA 0.000 4.170 4.170 0.000 0.000 0.288 374 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 374 I CB 0.000 37.928 38.000 -0.119 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494