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 2wu0_1_A DATA FIRST_RESID 12 DATA SEQUENCE RDWQLEKVVE LSRAGIRPPT AGNREAIEAA TGRPWTEWTT HDGELTGHGY DATA SEQUENCE AAVVNKGREE GQHYRQLGLL QAGcPTAESI YVRASPLQRT RATAQALVDG DATA SEQUENCE AFPGcGVAIH YANGDADPLF QTDKFAATQT DPARQLAAVK EKAGDLAQRR DATA SEQUENCE QALAPTIQLL KQAVcQADKP cPIFDTPWRV EQSKSGKTTI SGLSVMANMV DATA SEQUENCE ETLRLGWSEN LPLSQLAWGK IAQASQITAL LPLLTENYDL SNDVLYTAQK DATA SEQUENCE RGSVLLNAML DGVKPEASPN VRWLLLVAHD TNIAMVRTLM NFSWQLPGYS DATA SEQUENCE RGNIPPGSSL VLERWRDAKS GERYLRVYFQ AQGLDDLRRL QTPDAQHPML DATA SEQUENCE RQEWRQPGcR QTDVGTLcPF QAAITALGQR IDRPSAPAVA MVLPK 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.284 176.300 -0.027 0.000 0.893 12 R CA 0.000 56.115 56.100 0.024 0.000 0.921 12 R CB 0.000 30.336 30.300 0.060 0.000 0.687 13 D N 1.845 122.213 120.400 -0.053 0.000 2.249 13 D HA 0.040 4.677 4.640 -0.006 0.000 0.205 13 D C -0.401 175.574 176.300 -0.541 0.000 0.962 13 D CA 1.364 55.181 54.000 -0.305 0.000 0.860 13 D CB 0.268 40.895 40.800 -0.287 0.000 0.955 13 D HN 0.288 nan 8.370 nan 0.000 0.505 14 W N 0.247 121.599 121.300 0.087 0.000 2.957 14 W HA 0.407 5.063 4.660 -0.006 0.000 0.336 14 W C -0.583 176.162 176.519 0.376 0.000 1.087 14 W CA -0.971 56.486 57.345 0.188 0.000 1.235 14 W CB 1.412 30.880 29.460 0.013 0.000 1.399 14 W HN -0.449 nan 8.180 nan 0.000 0.480 15 Q N 2.859 123.034 119.800 0.626 0.000 2.341 15 Q HA 0.482 4.819 4.340 -0.006 0.000 0.268 15 Q C -1.308 174.821 176.000 0.215 0.000 1.013 15 Q CA -0.879 55.144 55.803 0.367 0.000 0.798 15 Q CB 1.549 30.388 28.738 0.169 0.000 1.253 15 Q HN 0.540 nan 8.270 nan 0.000 0.457 16 L N 3.907 124.933 121.223 -0.328 0.000 2.462 16 L HA 0.180 4.517 4.340 -0.006 0.000 0.272 16 L C 0.336 176.947 176.870 -0.432 0.000 1.166 16 L CA 1.201 55.465 54.840 -0.961 0.000 0.880 16 L CB 0.530 41.809 42.059 -1.300 0.000 1.142 16 L HN 0.901 nan 8.230 nan 0.000 0.473 17 E N 3.004 122.996 120.200 -0.345 0.000 2.290 17 E HA 0.151 4.498 4.350 -0.006 0.000 0.199 17 E C -0.126 176.361 176.600 -0.188 0.000 0.912 17 E CA 0.074 56.361 56.400 -0.188 0.000 0.924 17 E CB 0.617 30.255 29.700 -0.103 0.000 0.901 17 E HN 0.291 nan 8.360 nan 0.000 0.487 18 K N 1.091 121.356 120.400 -0.224 0.000 2.550 18 K HA 0.338 4.655 4.320 -0.006 0.000 0.252 18 K C -1.626 174.852 176.600 -0.202 0.000 0.943 18 K CA -0.484 55.711 56.287 -0.154 0.000 0.806 18 K CB 2.380 34.844 32.500 -0.059 0.000 1.289 18 K HN -0.141 nan 8.250 nan 0.000 0.435 19 V N 3.319 123.107 119.914 -0.209 0.000 2.459 19 V HA 0.527 4.644 4.120 -0.006 0.000 0.295 19 V C -0.332 175.804 176.094 0.070 0.000 1.029 19 V CA -0.924 61.256 62.300 -0.200 0.000 0.874 19 V CB 1.932 33.375 31.823 -0.633 0.000 0.985 19 V HN 0.425 nan 8.190 nan 0.000 0.438 20 V N 4.422 124.385 119.914 0.082 0.000 2.409 20 V HA 0.536 4.653 4.120 -0.006 0.000 0.291 20 V C -0.301 175.880 176.094 0.146 0.000 1.020 20 V CA -0.473 61.914 62.300 0.146 0.000 0.848 20 V CB 1.698 33.577 31.823 0.094 0.000 0.990 20 V HN 0.978 nan 8.190 nan 0.000 0.430 21 E N 3.850 124.183 120.200 0.222 0.000 2.256 21 E HA 0.594 4.940 4.350 -0.006 0.000 0.268 21 E C -1.891 174.800 176.600 0.153 0.000 0.877 21 E CA -0.860 55.658 56.400 0.197 0.000 0.757 21 E CB 2.169 32.082 29.700 0.354 0.000 1.183 21 E HN 0.523 nan 8.360 nan 0.000 0.418 22 L N 3.844 125.135 121.223 0.113 0.000 2.324 22 L HA 0.431 4.768 4.340 -0.006 0.000 0.274 22 L C -0.897 176.013 176.870 0.066 0.000 1.012 22 L CA -0.131 54.770 54.840 0.100 0.000 0.859 22 L CB 1.206 43.343 42.059 0.130 0.000 1.224 22 L HN 0.424 nan 8.230 nan 0.000 0.429 23 S N 4.777 120.488 115.700 0.019 0.000 2.554 23 S HA 0.528 4.995 4.470 -0.006 0.000 0.278 23 S C 0.073 174.641 174.600 -0.053 0.000 1.242 23 S CA -0.628 57.563 58.200 -0.014 0.000 1.051 23 S CB 0.746 63.928 63.200 -0.030 0.000 0.986 23 S HN 0.736 nan 8.310 nan 0.000 0.502 24 R N 2.249 122.736 120.500 -0.022 0.000 2.531 24 R HA 0.530 4.867 4.340 -0.006 0.000 0.273 24 R C 0.366 176.625 176.300 -0.068 0.000 1.070 24 R CA -0.312 55.767 56.100 -0.035 0.000 1.112 24 R CB 0.435 30.757 30.300 0.036 0.000 1.049 24 R HN 0.782 nan 8.270 nan 0.000 0.508 25 A N 2.155 124.922 122.820 -0.089 0.000 2.536 25 A HA 0.231 4.548 4.320 -0.006 0.000 0.234 25 A C 0.610 178.188 177.584 -0.009 0.000 1.076 25 A CA 0.488 52.489 52.037 -0.059 0.000 0.769 25 A CB -0.091 18.899 19.000 -0.018 0.000 1.020 25 A HN 0.896 nan 8.150 nan 0.000 0.508 26 G N -0.587 108.212 108.800 -0.002 0.000 2.516 26 G HA2 0.450 4.406 3.960 -0.006 0.000 0.276 26 G HA3 0.450 4.406 3.960 -0.006 0.000 0.276 26 G C 0.162 175.109 174.900 0.078 0.000 1.390 26 G CA -0.933 44.187 45.100 0.034 0.000 1.050 26 G HN 0.785 nan 8.290 nan 0.000 0.519 27 I N 0.798 121.445 120.570 0.129 0.000 2.668 27 I HA 0.115 4.282 4.170 -0.006 0.000 0.285 27 I C 0.862 177.069 176.117 0.150 0.000 1.168 27 I CA 0.396 61.805 61.300 0.183 0.000 1.424 27 I CB 0.178 38.344 38.000 0.277 0.000 1.377 27 I HN 0.509 nan 8.210 nan 0.000 0.560 28 R N 6.476 127.018 120.500 0.069 0.000 2.892 28 R HA 0.742 5.079 4.340 -0.006 0.000 0.265 28 R C -2.972 173.071 176.300 -0.429 0.000 1.025 28 R CA -2.077 53.975 56.100 -0.080 0.000 0.982 28 R CB 0.692 30.939 30.300 -0.087 0.000 1.185 28 R HN 0.154 nan 8.270 nan 0.000 0.484 29 P HA 0.196 nan 4.420 nan 0.000 0.277 29 P C -2.476 174.343 177.300 -0.801 0.000 1.276 29 P CA -1.487 60.581 63.100 -1.721 0.000 0.788 29 P CB -0.150 30.651 31.700 -1.499 0.000 1.114 30 P HA -0.012 nan 4.420 nan 0.000 0.269 30 P C -0.077 177.063 177.300 -0.266 0.000 1.215 30 P CA 0.326 63.228 63.100 -0.331 0.000 0.780 30 P CB -0.167 31.371 31.700 -0.269 0.000 0.898 31 T N -1.497 112.945 114.554 -0.186 0.000 2.748 31 T HA 0.236 4.582 4.350 -0.006 0.000 0.304 31 T C 1.630 176.251 174.700 -0.132 0.000 1.041 31 T CA 0.083 62.096 62.100 -0.144 0.000 1.033 31 T CB 0.057 68.853 68.868 -0.119 0.000 0.995 31 T HN 0.438 nan 8.240 nan 0.000 0.536 32 A N 1.325 124.085 122.820 -0.101 0.000 1.883 32 A HA 0.110 4.426 4.320 -0.006 0.000 0.217 32 A C 2.529 180.062 177.584 -0.085 0.000 1.186 32 A CA 1.896 53.884 52.037 -0.080 0.000 0.624 32 A CB -1.736 17.228 19.000 -0.060 0.000 0.822 32 A HN 1.099 nan 8.150 nan 0.000 0.444 33 G N -0.396 108.351 108.800 -0.088 0.000 2.418 33 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.217 33 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.217 33 G C 1.441 176.275 174.900 -0.111 0.000 1.158 33 G CA 1.052 46.099 45.100 -0.089 0.000 0.771 33 G HN 0.711 nan 8.290 nan 0.000 0.545 34 N N 0.042 118.663 118.700 -0.131 0.000 2.036 34 N HA -0.168 4.569 4.740 -0.006 0.000 0.195 34 N C 2.287 177.671 175.510 -0.211 0.000 1.037 34 N CA 1.081 54.030 53.050 -0.168 0.000 0.855 34 N CB -0.192 38.189 38.487 -0.176 0.000 1.033 34 N HN 0.252 nan 8.380 nan 0.000 0.423 35 R N 1.378 121.762 120.500 -0.192 0.000 2.083 35 R HA -0.194 4.142 4.340 -0.006 0.000 0.237 35 R C 2.005 178.208 176.300 -0.162 0.000 1.137 35 R CA 1.583 57.562 56.100 -0.202 0.000 0.951 35 R CB -0.063 30.167 30.300 -0.117 0.000 0.851 35 R HN 0.126 nan 8.270 nan 0.000 0.434 36 E N 0.208 120.344 120.200 -0.106 0.000 2.051 36 E HA -0.113 4.234 4.350 -0.006 0.000 0.192 36 E C 1.752 178.305 176.600 -0.078 0.000 0.991 36 E CA 1.718 58.078 56.400 -0.066 0.000 0.799 36 E CB -0.257 29.414 29.700 -0.048 0.000 0.748 36 E HN 0.462 nan 8.360 nan 0.000 0.449 37 A N 1.079 123.835 122.820 -0.106 0.000 1.883 37 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 37 A C 2.362 179.873 177.584 -0.121 0.000 1.186 37 A CA 1.846 53.821 52.037 -0.103 0.000 0.624 37 A CB -1.024 17.907 19.000 -0.115 0.000 0.822 37 A HN 0.527 nan 8.150 nan 0.000 0.444 38 I N -3.041 117.396 120.570 -0.222 0.000 2.500 38 I HA -0.099 4.067 4.170 -0.006 0.000 0.252 38 I C 1.829 177.858 176.117 -0.148 0.000 1.142 38 I CA 1.879 62.998 61.300 -0.302 0.000 1.451 38 I CB -0.515 37.038 38.000 -0.745 0.000 1.093 38 I HN 0.300 nan 8.210 nan 0.000 0.430 39 E N 1.902 122.031 120.200 -0.118 0.000 2.107 39 E HA -0.074 4.273 4.350 -0.006 0.000 0.191 39 E C 2.463 179.144 176.600 0.134 0.000 0.982 39 E CA 1.148 57.626 56.400 0.130 0.000 0.809 39 E CB -0.118 29.659 29.700 0.128 0.000 0.756 39 E HN 0.661 nan 8.360 nan 0.000 0.459 40 A N 1.658 124.513 122.820 0.057 0.000 1.877 40 A HA -0.142 4.175 4.320 -0.006 0.000 0.216 40 A C 2.404 180.032 177.584 0.075 0.000 1.186 40 A CA 1.767 53.836 52.037 0.053 0.000 0.620 40 A CB -0.672 18.337 19.000 0.016 0.000 0.822 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 A N -0.740 122.119 122.820 0.066 0.000 2.015 41 A HA -0.006 4.311 4.320 -0.006 0.000 0.219 41 A C 2.082 179.776 177.584 0.183 0.000 1.163 41 A CA 2.176 54.259 52.037 0.078 0.000 0.646 41 A CB -0.826 18.181 19.000 0.012 0.000 0.806 41 A HN 0.761 nan 8.150 nan 0.000 0.448 42 T N -4.878 109.829 114.554 0.255 0.000 3.044 42 T HA 0.425 4.772 4.350 -0.006 0.000 0.260 42 T C 1.233 176.041 174.700 0.179 0.000 1.019 42 T CA 0.845 63.125 62.100 0.300 0.000 0.921 42 T CB 0.145 69.308 68.868 0.491 0.000 1.053 42 T HN 1.537 nan 8.240 nan 0.000 0.533 43 G N 2.989 111.880 108.800 0.152 0.000 2.283 43 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.280 43 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.280 43 G C 0.003 174.956 174.900 0.089 0.000 1.029 43 G CA 0.516 45.675 45.100 0.099 0.000 0.840 43 G HN 1.044 nan 8.290 nan 0.000 0.505 44 R N -1.621 118.976 120.500 0.160 0.000 2.692 44 R HA 0.681 5.017 4.340 -0.006 0.000 0.269 44 R C -3.403 173.105 176.300 0.347 0.000 1.030 44 R CA -1.961 54.235 56.100 0.159 0.000 0.882 44 R CB 1.534 31.825 30.300 -0.016 0.000 1.250 44 R HN 0.043 nan 8.270 nan 0.000 0.465 45 P HA 0.256 nan 4.420 nan 0.000 0.281 45 P C -1.210 176.466 177.300 0.626 0.000 1.249 45 P CA -0.360 62.989 63.100 0.414 0.000 0.810 45 P CB 0.509 32.370 31.700 0.267 0.000 1.008 46 W N -0.125 121.339 121.300 0.274 0.000 2.576 46 W HA 0.341 4.999 4.660 -0.004 0.000 0.360 46 W C 0.299 176.908 176.519 0.149 0.000 1.109 46 W CA -0.366 57.123 57.345 0.241 0.000 1.237 46 W CB 0.095 29.676 29.460 0.201 0.000 1.369 46 W HN 0.128 nan 8.180 nan 0.000 0.609 47 T N 3.271 117.982 114.554 0.262 0.000 2.905 47 T HA -0.024 4.323 4.350 -0.006 0.000 0.299 47 T C -0.044 174.876 174.700 0.366 0.000 1.024 47 T CA 0.058 62.267 62.100 0.181 0.000 1.151 47 T CB 0.058 68.918 68.868 -0.013 0.000 0.987 47 T HN 0.057 nan 8.240 nan 0.000 0.535 48 E N 2.721 123.079 120.200 0.264 0.000 2.259 48 E HA 0.108 4.455 4.350 -0.006 0.000 0.281 48 E C -0.267 176.536 176.600 0.338 0.000 1.037 48 E CA -0.216 56.350 56.400 0.278 0.000 0.854 48 E CB 0.619 30.412 29.700 0.156 0.000 1.051 48 E HN 0.511 nan 8.360 nan 0.000 0.409 49 W N 0.945 122.240 121.300 -0.009 0.000 2.213 49 W HA 0.089 4.746 4.660 -0.004 0.000 0.356 49 W C 1.888 178.368 176.519 -0.065 0.000 1.273 49 W CA -0.635 56.690 57.345 -0.034 0.000 1.391 49 W CB -0.264 29.183 29.460 -0.023 0.000 1.187 49 W HN 0.432 nan 8.180 nan 0.000 0.649 50 T N -3.071 111.575 114.554 0.153 0.000 3.072 50 T HA -0.005 4.341 4.350 -0.006 0.000 0.266 50 T C 0.624 175.314 174.700 -0.017 0.000 1.127 50 T CA 0.626 62.744 62.100 0.030 0.000 1.107 50 T CB -0.525 68.346 68.868 0.005 0.000 0.910 50 T HN 0.210 nan 8.240 nan 0.000 0.513 51 T N 2.406 117.009 114.554 0.082 0.000 2.882 51 T HA 0.282 4.629 4.350 -0.006 0.000 0.287 51 T C -0.136 174.529 174.700 -0.058 0.000 0.992 51 T CA -0.630 61.479 62.100 0.014 0.000 1.076 51 T CB 0.644 69.587 68.868 0.124 0.000 0.961 51 T HN 0.329 nan 8.240 nan 0.000 0.490 52 H N 1.849 120.931 119.070 0.020 0.000 2.790 52 H HA 0.053 4.606 4.556 -0.005 0.000 0.358 52 H C 0.064 175.344 175.328 -0.079 0.000 1.103 52 H CA -0.070 55.968 56.048 -0.017 0.000 1.426 52 H CB 0.508 30.260 29.762 -0.017 0.000 1.424 52 H HN 0.556 nan 8.280 nan 0.000 0.599 53 D N 0.657 121.072 120.400 0.025 0.000 2.533 53 D HA 0.070 4.706 4.640 -0.006 0.000 0.236 53 D C 1.476 177.727 176.300 -0.082 0.000 1.137 53 D CA 1.625 55.561 54.000 -0.106 0.000 0.867 53 D CB 0.460 41.205 40.800 -0.092 0.000 1.170 53 D HN 0.842 nan 8.370 nan 0.000 0.474 54 G N 2.399 111.116 108.800 -0.139 0.000 2.225 54 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.254 54 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.254 54 G C 0.346 175.215 174.900 -0.051 0.000 0.988 54 G CA 0.132 45.175 45.100 -0.095 0.000 0.625 54 G HN 0.535 nan 8.290 nan 0.000 0.527 55 E N -0.565 119.619 120.200 -0.028 0.000 2.250 55 E HA 0.614 4.961 4.350 -0.006 0.000 0.265 55 E C -0.198 176.419 176.600 0.028 0.000 1.033 55 E CA -1.088 55.322 56.400 0.015 0.000 0.888 55 E CB 1.686 31.422 29.700 0.059 0.000 1.151 55 E HN 0.184 nan 8.360 nan 0.000 0.412 56 L N 2.063 123.321 121.223 0.058 0.000 2.418 56 L HA 0.089 4.426 4.340 -0.006 0.000 0.274 56 L C 0.262 177.209 176.870 0.128 0.000 1.135 56 L CA 0.285 55.182 54.840 0.095 0.000 0.870 56 L CB 0.429 42.557 42.059 0.116 0.000 1.154 56 L HN 0.581 nan 8.230 nan 0.000 0.462 57 T N 1.499 116.151 114.554 0.164 0.000 2.860 57 T HA 0.322 4.669 4.350 -0.006 0.000 0.299 57 T C 1.311 176.129 174.700 0.196 0.000 1.045 57 T CA -0.140 62.080 62.100 0.201 0.000 1.071 57 T CB 1.126 70.176 68.868 0.303 0.000 0.985 57 T HN 0.726 nan 8.240 nan 0.000 0.537 58 G N -0.156 108.737 108.800 0.156 0.000 2.408 58 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.217 58 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.217 58 G C 1.321 176.324 174.900 0.172 0.000 1.150 58 G CA 1.026 46.200 45.100 0.124 0.000 0.776 58 G HN 1.034 nan 8.290 nan 0.000 0.542 59 H N 0.553 119.672 119.070 0.081 0.000 2.319 59 H HA -0.035 4.518 4.556 -0.006 0.000 0.299 59 H C 2.719 178.104 175.328 0.094 0.000 1.092 59 H CA 2.162 58.249 56.048 0.064 0.000 1.302 59 H CB -0.448 29.332 29.762 0.031 0.000 1.373 59 H HN 0.248 nan 8.280 nan 0.000 0.497 60 G N -0.810 108.154 108.800 0.274 0.000 2.446 60 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.217 60 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.217 60 G C 1.591 176.562 174.900 0.117 0.000 1.168 60 G CA 1.012 46.227 45.100 0.192 0.000 0.771 60 G HN 0.539 nan 8.290 nan 0.000 0.551 61 Y N 1.957 122.273 120.300 0.027 0.000 2.165 61 Y HA -0.040 4.506 4.550 -0.006 0.000 0.286 61 Y C 3.005 178.885 175.900 -0.034 0.000 1.155 61 Y CA 1.381 59.480 58.100 -0.002 0.000 1.164 61 Y CB -0.405 38.058 38.460 0.004 0.000 0.978 61 Y HN 0.266 nan 8.280 nan 0.000 0.513 62 A N 0.247 123.160 122.820 0.154 0.000 1.865 62 A HA -0.210 4.107 4.320 -0.006 0.000 0.217 62 A C 2.450 179.991 177.584 -0.071 0.000 1.191 62 A CA 2.305 54.355 52.037 0.022 0.000 0.623 62 A CB -1.593 17.351 19.000 -0.093 0.000 0.826 62 A HN 0.572 nan 8.150 nan 0.000 0.444 63 A N -0.765 121.982 122.820 -0.122 0.000 1.902 63 A HA -0.017 4.299 4.320 -0.006 0.000 0.217 63 A C 2.236 179.773 177.584 -0.080 0.000 1.181 63 A CA 1.905 53.878 52.037 -0.106 0.000 0.623 63 A CB -0.948 18.012 19.000 -0.068 0.000 0.818 63 A HN 0.445 nan 8.150 nan 0.000 0.443 64 V N -0.422 119.435 119.914 -0.095 0.000 2.427 64 V HA -0.201 3.916 4.120 -0.006 0.000 0.248 64 V C 2.543 178.545 176.094 -0.152 0.000 1.051 64 V CA 1.789 64.010 62.300 -0.133 0.000 1.048 64 V CB -0.672 31.036 31.823 -0.192 0.000 0.666 64 V HN 0.369 nan 8.190 nan 0.000 0.456 65 V N 0.836 120.649 119.914 -0.168 0.000 2.392 65 V HA -0.245 3.872 4.120 -0.006 0.000 0.249 65 V C 2.324 178.376 176.094 -0.070 0.000 1.059 65 V CA 2.077 64.309 62.300 -0.114 0.000 1.051 65 V CB -0.843 30.963 31.823 -0.029 0.000 0.658 65 V HN 0.581 nan 8.190 nan 0.000 0.455 66 N N 0.102 118.763 118.700 -0.066 0.000 2.188 66 N HA -0.146 4.591 4.740 -0.006 0.000 0.184 66 N C 1.873 177.346 175.510 -0.061 0.000 1.018 66 N CA 1.164 54.180 53.050 -0.058 0.000 0.858 66 N CB -0.318 38.132 38.487 -0.062 0.000 0.989 66 N HN 0.455 nan 8.380 nan 0.000 0.426 67 K N 0.921 121.283 120.400 -0.065 0.000 2.062 67 K HA -0.029 4.288 4.320 -0.006 0.000 0.205 67 K C 1.904 178.472 176.600 -0.053 0.000 1.051 67 K CA 1.220 57.470 56.287 -0.063 0.000 0.941 67 K CB -0.412 32.053 32.500 -0.059 0.000 0.719 67 K HN 0.146 nan 8.250 nan 0.000 0.440 68 G N 1.537 110.311 108.800 -0.044 0.000 2.422 68 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.218 68 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.218 68 G C 1.671 176.539 174.900 -0.054 0.000 1.146 68 G CA 0.714 45.803 45.100 -0.017 0.000 0.769 68 G HN 0.360 nan 8.290 nan 0.000 0.547 69 R N 0.579 121.040 120.500 -0.065 0.000 2.066 69 R HA -0.088 4.248 4.340 -0.006 0.000 0.232 69 R C 2.443 178.699 176.300 -0.074 0.000 1.131 69 R CA 1.863 57.922 56.100 -0.067 0.000 0.955 69 R CB -0.322 29.951 30.300 -0.045 0.000 0.851 69 R HN 0.366 nan 8.270 nan 0.000 0.432 70 E N 0.897 121.051 120.200 -0.077 0.000 2.110 70 E HA -0.248 4.099 4.350 -0.006 0.000 0.193 70 E C 1.743 178.264 176.600 -0.132 0.000 0.988 70 E CA 2.033 58.377 56.400 -0.093 0.000 0.804 70 E CB -0.152 29.487 29.700 -0.102 0.000 0.745 70 E HN 0.559 nan 8.360 nan 0.000 0.458 71 E N -0.780 119.326 120.200 -0.156 0.000 2.107 71 E HA -0.084 4.263 4.350 -0.006 0.000 0.191 71 E C 2.034 178.479 176.600 -0.259 0.000 0.982 71 E CA 1.076 57.312 56.400 -0.272 0.000 0.809 71 E CB -0.543 29.069 29.700 -0.146 0.000 0.756 71 E HN 0.394 nan 8.360 nan 0.000 0.459 72 G N 0.456 109.173 108.800 -0.139 0.000 2.418 72 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.217 72 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.217 72 G C 1.468 176.321 174.900 -0.079 0.000 1.158 72 G CA 0.766 45.777 45.100 -0.149 0.000 0.771 72 G HN 0.269 nan 8.290 nan 0.000 0.545 73 Q N -0.804 118.954 119.800 -0.070 0.000 2.046 73 Q HA -0.114 4.222 4.340 -0.006 0.000 0.200 73 Q C 2.298 178.286 176.000 -0.021 0.000 0.975 73 Q CA 1.403 57.190 55.803 -0.027 0.000 0.836 73 Q CB -0.254 28.472 28.738 -0.021 0.000 0.896 73 Q HN 0.668 nan 8.270 nan 0.000 0.428 74 H N -0.308 118.648 119.070 -0.190 0.000 2.289 74 H HA -0.203 4.349 4.556 -0.006 0.000 0.296 74 H C 1.399 176.640 175.328 -0.145 0.000 1.091 74 H CA 1.983 57.890 56.048 -0.235 0.000 1.274 74 H CB -0.184 29.309 29.762 -0.448 0.000 1.364 74 H HN 0.255 nan 8.280 nan 0.000 0.490 75 Y N 0.279 120.475 120.300 -0.173 0.000 2.439 75 Y HA 0.020 4.567 4.550 -0.006 0.000 0.292 75 Y C 2.695 178.507 175.900 -0.146 0.000 1.130 75 Y CA 0.750 58.697 58.100 -0.255 0.000 1.254 75 Y CB -0.263 37.995 38.460 -0.336 0.000 1.000 75 Y HN 0.181 nan 8.280 nan 0.000 0.554 76 R N -0.293 120.248 120.500 0.069 0.000 2.062 76 R HA -0.166 4.171 4.340 -0.006 0.000 0.229 76 R C 2.315 178.628 176.300 0.022 0.000 1.128 76 R CA 1.185 57.322 56.100 0.062 0.000 0.960 76 R CB -0.363 29.982 30.300 0.075 0.000 0.855 76 R HN 0.298 nan 8.270 nan 0.000 0.432 77 Q N 1.129 120.925 119.800 -0.006 0.000 2.152 77 Q HA -0.168 4.168 4.340 -0.006 0.000 0.206 77 Q C 1.767 177.756 176.000 -0.019 0.000 0.985 77 Q CA 1.475 57.271 55.803 -0.012 0.000 0.863 77 Q CB -0.015 28.713 28.738 -0.018 0.000 0.904 77 Q HN 0.388 nan 8.270 nan 0.000 0.422 78 L N -0.679 120.507 121.223 -0.062 0.000 2.599 78 L HA 0.064 4.401 4.340 -0.006 0.000 0.230 78 L C 1.292 178.150 176.870 -0.020 0.000 1.141 78 L CA 0.557 55.376 54.840 -0.034 0.000 0.877 78 L CB -0.170 41.835 42.059 -0.090 0.000 1.009 78 L HN 0.500 nan 8.230 nan 0.000 0.447 79 G N 0.158 108.953 108.800 -0.009 0.000 2.162 79 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.260 79 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.260 79 G C 0.719 175.604 174.900 -0.024 0.000 0.976 79 G CA 0.565 45.664 45.100 -0.002 0.000 0.655 79 G HN 0.302 nan 8.290 nan 0.000 0.533 80 L N -0.282 120.907 121.223 -0.057 0.000 2.068 80 L HA 0.479 4.815 4.340 -0.006 0.000 0.204 80 L C 1.368 178.232 176.870 -0.011 0.000 1.076 80 L CA 1.480 56.260 54.840 -0.101 0.000 0.753 80 L CB -0.048 41.862 42.059 -0.248 0.000 0.910 80 L HN 0.337 nan 8.230 nan 0.000 0.439 81 L N 0.497 121.754 121.223 0.056 0.000 2.309 81 L HA 0.317 4.654 4.340 -0.006 0.000 0.282 81 L C 0.164 177.107 176.870 0.122 0.000 1.036 81 L CA -0.669 54.260 54.840 0.148 0.000 0.806 81 L CB 1.360 43.590 42.059 0.284 0.000 1.220 81 L HN 0.171 nan 8.230 nan 0.000 0.429 82 Q N 1.537 121.404 119.800 0.113 0.000 2.469 82 Q HA 0.246 4.583 4.340 -0.006 0.000 0.279 82 Q C 0.143 176.212 176.000 0.115 0.000 1.097 82 Q CA -0.304 55.552 55.803 0.089 0.000 0.951 82 Q CB 0.370 29.149 28.738 0.068 0.000 1.297 82 Q HN 0.724 nan 8.270 nan 0.000 0.465 83 A N 1.018 123.890 122.820 0.087 0.000 2.425 83 A HA 0.520 4.836 4.320 -0.006 0.000 0.242 83 A C 0.859 178.502 177.584 0.098 0.000 1.077 83 A CA 0.515 52.607 52.037 0.091 0.000 0.781 83 A CB -0.416 18.622 19.000 0.064 0.000 1.020 83 A HN 0.955 nan 8.150 nan 0.000 0.494 84 G N -0.518 108.350 108.800 0.113 0.000 2.525 84 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.248 84 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.248 84 G C 0.244 175.228 174.900 0.140 0.000 1.238 84 G CA -0.150 45.014 45.100 0.108 0.000 0.926 84 G HN 1.534 nan 8.290 nan 0.000 0.574 85 c N 3.699 122.347 118.600 0.079 0.000 2.463 85 c HA 0.664 5.230 4.570 -0.006 0.000 0.380 85 c C -0.848 173.200 174.090 -0.069 0.000 1.264 85 c CA -0.247 56.096 56.329 0.024 0.000 2.161 85 c CB 0.730 43.242 42.510 0.002 0.000 2.515 85 c HN 0.757 nan 8.230 nan 0.000 0.565 86 P HA 0.340 nan 4.420 nan 0.000 0.276 86 P C -0.306 176.877 177.300 -0.195 0.000 1.244 86 P CA 0.114 63.027 63.100 -0.311 0.000 0.801 86 P CB 0.839 32.044 31.700 -0.825 0.000 1.006 87 T N -3.321 111.164 114.554 -0.115 0.000 2.922 87 T HA 0.534 4.880 4.350 -0.006 0.000 0.281 87 T C 1.430 176.099 174.700 -0.052 0.000 1.005 87 T CA -0.134 61.926 62.100 -0.066 0.000 0.982 87 T CB 0.538 69.388 68.868 -0.031 0.000 1.158 87 T HN 0.312 nan 8.240 nan 0.000 0.566 88 A N 0.452 123.261 122.820 -0.019 0.000 1.986 88 A HA -0.117 4.200 4.320 -0.006 0.000 0.220 88 A C 2.081 179.671 177.584 0.011 0.000 1.171 88 A CA 1.595 53.638 52.037 0.009 0.000 0.640 88 A CB -0.881 18.124 19.000 0.009 0.000 0.811 88 A HN 0.846 nan 8.150 nan 0.000 0.451 89 E N 0.219 120.419 120.200 0.000 0.000 2.285 89 E HA -0.024 4.323 4.350 -0.006 0.000 0.194 89 E C 2.050 178.667 176.600 0.029 0.000 0.997 89 E CA 1.049 57.454 56.400 0.008 0.000 0.845 89 E CB -0.603 29.098 29.700 0.002 0.000 0.782 89 E HN 0.594 nan 8.360 nan 0.000 0.491 90 S N 0.691 116.405 115.700 0.024 0.000 2.357 90 S HA 0.079 4.545 4.470 -0.006 0.000 0.221 90 S C 1.187 175.869 174.600 0.136 0.000 1.031 90 S CA 0.494 58.735 58.200 0.068 0.000 0.982 90 S CB 0.377 63.584 63.200 0.011 0.000 0.853 90 S HN 0.233 nan 8.310 nan 0.000 0.458 91 I N -0.533 120.078 120.570 0.069 0.000 2.842 91 I HA 0.427 4.594 4.170 -0.006 0.000 0.297 91 I C -2.296 173.856 176.117 0.058 0.000 1.380 91 I CA -1.012 60.324 61.300 0.059 0.000 1.018 91 I CB 2.139 40.121 38.000 -0.030 0.000 1.311 91 I HN 0.163 nan 8.210 nan 0.000 0.439 92 Y N 6.811 127.060 120.300 -0.085 0.000 2.346 92 Y HA 0.663 5.209 4.550 -0.006 0.000 0.332 92 Y C -1.602 174.254 175.900 -0.074 0.000 0.985 92 Y CA -0.576 57.488 58.100 -0.060 0.000 1.112 92 Y CB 1.642 40.066 38.460 -0.061 0.000 1.170 92 Y HN 0.235 nan 8.280 nan 0.000 0.447 93 V N 7.198 126.823 119.914 -0.481 0.000 2.398 93 V HA 0.568 4.685 4.120 -0.006 0.000 0.286 93 V C -0.566 175.303 176.094 -0.376 0.000 1.026 93 V CA -0.806 61.289 62.300 -0.342 0.000 0.868 93 V CB 1.510 33.173 31.823 -0.266 0.000 0.982 93 V HN 0.723 nan 8.190 nan 0.000 0.443 94 R N 3.528 123.961 120.500 -0.112 0.000 2.473 94 R HA 0.755 5.091 4.340 -0.006 0.000 0.303 94 R C -0.747 175.644 176.300 0.151 0.000 1.002 94 R CA -0.230 55.911 56.100 0.070 0.000 0.884 94 R CB 1.481 31.929 30.300 0.246 0.000 1.173 94 R HN 0.855 nan 8.270 nan 0.000 0.464 95 A N 2.865 125.769 122.820 0.140 0.000 2.337 95 A HA 0.446 4.763 4.320 -0.006 0.000 0.329 95 A C -0.348 177.309 177.584 0.121 0.000 1.146 95 A CA -0.591 51.465 52.037 0.031 0.000 0.800 95 A CB 1.681 20.658 19.000 -0.038 0.000 1.220 95 A HN 0.731 nan 8.150 nan 0.000 0.472 96 S N 2.284 117.895 115.700 -0.149 0.000 2.558 96 S HA 0.144 4.610 4.470 -0.006 0.000 0.293 96 S C -1.040 173.610 174.600 0.084 0.000 1.292 96 S CA -0.443 57.765 58.200 0.013 0.000 1.063 96 S CB 0.402 63.445 63.200 -0.261 0.000 0.831 96 S HN 0.513 nan 8.310 nan 0.000 0.499 97 P HA -0.017 nan 4.420 nan 0.000 0.225 97 P C 0.319 177.603 177.300 -0.026 0.000 1.148 97 P CA 0.239 63.400 63.100 0.101 0.000 0.779 97 P CB -0.110 31.724 31.700 0.224 0.000 0.780 98 L N 0.841 122.089 121.223 0.042 0.000 2.516 98 L HA -0.060 4.276 4.340 -0.006 0.000 0.288 98 L C 2.358 179.195 176.870 -0.056 0.000 1.246 98 L CA 0.861 55.712 54.840 0.017 0.000 0.844 98 L CB -0.444 41.674 42.059 0.099 0.000 1.106 98 L HN -0.059 nan 8.230 nan 0.000 0.509 99 Q N 2.676 122.443 119.800 -0.055 0.000 2.061 99 Q HA -0.216 4.120 4.340 -0.006 0.000 0.204 99 Q C 2.043 178.016 176.000 -0.045 0.000 0.984 99 Q CA 2.337 58.098 55.803 -0.070 0.000 0.846 99 Q CB -0.014 28.700 28.738 -0.040 0.000 0.902 99 Q HN 0.754 nan 8.270 nan 0.000 0.421 100 R N -0.273 120.222 120.500 -0.009 0.000 2.092 100 R HA -0.066 4.271 4.340 -0.006 0.000 0.231 100 R C 2.212 178.495 176.300 -0.028 0.000 1.119 100 R CA 1.879 57.982 56.100 0.006 0.000 0.970 100 R CB -1.001 29.315 30.300 0.026 0.000 0.864 100 R HN 0.274 nan 8.270 nan 0.000 0.440 101 T N -1.071 113.448 114.554 -0.058 0.000 2.896 101 T HA 0.054 4.401 4.350 -0.006 0.000 0.263 101 T C 1.982 176.601 174.700 -0.135 0.000 1.050 101 T CA 0.547 62.561 62.100 -0.144 0.000 1.140 101 T CB -0.176 68.531 68.868 -0.267 0.000 0.877 101 T HN 0.233 nan 8.240 nan 0.000 0.457 102 R N 1.426 121.842 120.500 -0.139 0.000 2.080 102 R HA 0.058 4.394 4.340 -0.006 0.000 0.236 102 R C 3.009 179.259 176.300 -0.084 0.000 1.137 102 R CA 1.464 57.470 56.100 -0.157 0.000 0.943 102 R CB -0.824 29.295 30.300 -0.301 0.000 0.846 102 R HN 0.513 nan 8.270 nan 0.000 0.431 103 A N 0.372 123.171 122.820 -0.036 0.000 1.940 103 A HA -0.166 4.150 4.320 -0.006 0.000 0.219 103 A C 2.189 179.773 177.584 -0.001 0.000 1.176 103 A CA 2.014 54.094 52.037 0.072 0.000 0.631 103 A CB -0.760 18.322 19.000 0.137 0.000 0.814 103 A HN 0.309 nan 8.150 nan 0.000 0.446 104 T N 0.131 114.642 114.554 -0.072 0.000 2.777 104 T HA 0.029 4.375 4.350 -0.006 0.000 0.266 104 T C 2.270 176.865 174.700 -0.174 0.000 1.040 104 T CA 1.463 63.474 62.100 -0.150 0.000 1.141 104 T CB -0.481 68.318 68.868 -0.114 0.000 0.868 104 T HN 0.614 nan 8.240 nan 0.000 0.444 105 A N 1.697 124.436 122.820 -0.134 0.000 1.873 105 A HA -0.252 4.064 4.320 -0.006 0.000 0.218 105 A C 2.278 179.790 177.584 -0.121 0.000 1.193 105 A CA 1.888 53.848 52.037 -0.128 0.000 0.629 105 A CB -0.803 18.133 19.000 -0.108 0.000 0.826 105 A HN 0.572 nan 8.150 nan 0.000 0.447 106 Q N -0.914 118.836 119.800 -0.084 0.000 2.124 106 Q HA -0.125 4.212 4.340 -0.006 0.000 0.202 106 Q C 2.418 178.354 176.000 -0.108 0.000 0.977 106 Q CA 1.378 57.167 55.803 -0.023 0.000 0.850 106 Q CB -0.388 28.410 28.738 0.100 0.000 0.901 106 Q HN 0.711 nan 8.270 nan 0.000 0.429 107 A N 0.799 123.365 122.820 -0.423 0.000 1.930 107 A HA -0.126 4.191 4.320 -0.006 0.000 0.217 107 A C 2.065 179.434 177.584 -0.358 0.000 1.175 107 A CA 0.882 52.413 52.037 -0.843 0.000 0.627 107 A CB -0.557 17.566 19.000 -1.463 0.000 0.815 107 A HN 0.261 nan 8.150 nan 0.000 0.443 108 L N -0.032 121.050 121.223 -0.235 0.000 2.017 108 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 108 L C 2.676 179.502 176.870 -0.073 0.000 1.073 108 L CA 1.743 56.510 54.840 -0.122 0.000 0.745 108 L CB -0.517 41.489 42.059 -0.088 0.000 0.894 108 L HN 0.459 nan 8.230 nan 0.000 0.432 109 V N -4.231 115.656 119.914 -0.045 0.000 2.809 109 V HA -0.161 3.956 4.120 -0.006 0.000 0.256 109 V C 2.051 178.220 176.094 0.125 0.000 1.080 109 V CA 1.605 63.965 62.300 0.100 0.000 1.102 109 V CB -0.499 31.406 31.823 0.135 0.000 0.705 109 V HN 0.348 nan 8.190 nan 0.000 0.475 110 D N 1.886 122.314 120.400 0.047 0.000 2.097 110 D HA -0.072 4.565 4.640 -0.006 0.000 0.195 110 D C 2.170 178.498 176.300 0.047 0.000 0.989 110 D CA 2.076 56.124 54.000 0.080 0.000 0.827 110 D CB -0.530 40.343 40.800 0.120 0.000 0.966 110 D HN 0.498 nan 8.370 nan 0.000 0.456 111 G N 0.229 109.020 108.800 -0.016 0.000 2.404 111 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.215 111 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.215 111 G C 1.691 176.540 174.900 -0.084 0.000 1.174 111 G CA 1.217 46.294 45.100 -0.037 0.000 0.780 111 G HN 0.407 nan 8.290 nan 0.000 0.537 112 A N -0.362 122.353 122.820 -0.175 0.000 2.067 112 A HA 0.346 4.662 4.320 -0.006 0.000 0.219 112 A C 0.468 177.594 177.584 -0.763 0.000 1.158 112 A CA 0.553 52.306 52.037 -0.475 0.000 0.661 112 A CB -0.178 18.471 19.000 -0.585 0.000 0.801 112 A HN 0.293 nan 8.150 nan 0.000 0.452 113 F N -0.656 119.348 119.950 0.089 0.000 2.769 113 F HA 0.337 4.860 4.527 -0.006 0.000 0.358 113 F C -2.843 172.988 175.800 0.052 0.000 1.285 113 F CA -3.192 54.852 58.000 0.073 0.000 1.199 113 F CB 0.740 39.778 39.000 0.064 0.000 1.558 113 F HN -0.122 nan 8.300 nan 0.000 0.583 114 P HA 0.137 nan 4.420 nan 0.000 0.260 114 P C 1.025 178.390 177.300 0.109 0.000 1.185 114 P CA 1.127 64.290 63.100 0.106 0.000 0.763 114 P CB 0.599 32.342 31.700 0.071 0.000 0.776 115 G N 2.489 111.345 108.800 0.094 0.000 2.155 115 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.257 115 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.257 115 G C 0.781 175.724 174.900 0.073 0.000 0.983 115 G CA 0.181 45.325 45.100 0.073 0.000 0.676 115 G HN 0.573 nan 8.290 nan 0.000 0.528 116 c N 1.074 119.732 118.600 0.097 0.000 2.673 116 c HA 0.522 5.089 4.570 -0.006 0.000 0.274 116 c C 2.202 176.313 174.090 0.036 0.000 1.276 116 c CA 0.158 56.527 56.329 0.068 0.000 1.701 116 c CB -1.054 41.505 42.510 0.083 0.000 1.836 116 c HN 1.897 nan 8.230 nan 0.000 0.596 117 G N 1.965 110.792 108.800 0.045 0.000 2.424 117 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.294 117 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.294 117 G C 0.028 174.930 174.900 0.002 0.000 0.939 117 G CA 0.310 45.426 45.100 0.026 0.000 1.143 117 G HN 0.464 nan 8.290 nan 0.000 0.507 118 V N 0.546 120.465 119.914 0.008 0.000 2.555 118 V HA 0.544 4.661 4.120 -0.006 0.000 0.286 118 V C 1.094 177.153 176.094 -0.058 0.000 1.044 118 V CA -0.094 62.181 62.300 -0.041 0.000 1.026 118 V CB 1.092 32.884 31.823 -0.052 0.000 0.981 118 V HN 0.985 nan 8.190 nan 0.000 0.480 119 A N 6.097 128.858 122.820 -0.099 0.000 2.340 119 A HA 0.745 5.061 4.320 -0.006 0.000 0.268 119 A C -0.324 177.101 177.584 -0.264 0.000 1.100 119 A CA -0.331 51.599 52.037 -0.177 0.000 0.803 119 A CB 0.258 19.128 19.000 -0.216 0.000 1.043 119 A HN 0.939 nan 8.150 nan 0.000 0.488 120 I N -1.321 119.065 120.570 -0.307 0.000 3.023 120 I HA 0.657 4.824 4.170 -0.006 0.000 0.312 120 I C -0.335 175.484 176.117 -0.497 0.000 1.056 120 I CA -0.559 60.554 61.300 -0.312 0.000 1.033 120 I CB 1.642 39.562 38.000 -0.133 0.000 1.233 120 I HN 0.586 nan 8.210 nan 0.000 0.462 121 H N 1.839 120.843 119.070 -0.109 0.000 2.637 121 H HA 0.587 5.140 4.556 -0.006 0.000 0.363 121 H C -1.572 173.822 175.328 0.109 0.000 1.131 121 H CA -0.299 55.705 56.048 -0.073 0.000 1.183 121 H CB 1.989 31.628 29.762 -0.207 0.000 1.637 121 H HN 0.793 nan 8.280 nan 0.000 0.531 122 Y N -1.046 119.321 120.300 0.112 0.000 2.609 122 Y HA 0.651 5.197 4.550 -0.006 0.000 0.336 122 Y C -0.800 175.172 175.900 0.120 0.000 1.129 122 Y CA -1.459 56.710 58.100 0.115 0.000 1.040 122 Y CB 0.464 38.967 38.460 0.072 0.000 1.310 122 Y HN 0.696 nan 8.280 nan 0.000 0.460 123 A N 2.026 124.976 122.820 0.217 0.000 2.483 123 A HA 0.169 4.486 4.320 -0.006 0.000 0.238 123 A C 0.573 178.225 177.584 0.113 0.000 1.070 123 A CA -0.149 51.965 52.037 0.129 0.000 0.770 123 A CB -0.035 19.075 19.000 0.184 0.000 1.008 123 A HN 0.886 nan 8.150 nan 0.000 0.497 124 N N 1.455 120.178 118.700 0.039 0.000 2.459 124 N HA -0.068 4.668 4.740 -0.006 0.000 0.181 124 N C 1.087 176.657 175.510 0.100 0.000 1.046 124 N CA 1.188 54.261 53.050 0.038 0.000 0.904 124 N CB 0.090 38.581 38.487 0.005 0.000 0.964 124 N HN 0.736 nan 8.380 nan 0.000 0.444 125 G N 0.410 109.280 108.800 0.117 0.000 2.945 125 G HA2 0.137 4.094 3.960 -0.006 0.000 0.156 125 G HA3 0.137 4.094 3.960 -0.006 0.000 0.156 125 G C -0.019 174.960 174.900 0.132 0.000 1.375 125 G CA -0.109 45.055 45.100 0.107 0.000 1.039 125 G HN -0.038 nan 8.290 nan 0.000 0.586 126 D N 0.047 120.510 120.400 0.105 0.000 2.433 126 D HA 0.390 5.027 4.640 -0.006 0.000 0.211 126 D C 0.612 176.994 176.300 0.136 0.000 1.114 126 D CA 0.171 54.234 54.000 0.104 0.000 0.837 126 D CB 1.020 41.853 40.800 0.054 0.000 0.984 126 D HN 0.415 nan 8.370 nan 0.000 0.505 127 A N 0.732 123.654 122.820 0.170 0.000 2.319 127 A HA 0.415 4.731 4.320 -0.006 0.000 0.310 127 A C -1.014 176.791 177.584 0.369 0.000 1.152 127 A CA -0.670 51.525 52.037 0.263 0.000 0.783 127 A CB 1.584 20.675 19.000 0.153 0.000 1.184 127 A HN -0.142 nan 8.150 nan 0.000 0.474 128 D N 4.027 124.636 120.400 0.349 0.000 2.256 128 D HA 0.366 5.002 4.640 -0.006 0.000 0.240 128 D C -1.748 174.526 176.300 -0.043 0.000 1.062 128 D CA -1.825 52.286 54.000 0.185 0.000 0.832 128 D CB 2.098 43.046 40.800 0.247 0.000 1.135 128 D HN 0.190 nan 8.370 nan 0.000 0.484 129 P HA -0.080 nan 4.420 nan 0.000 0.221 129 P C 1.630 178.586 177.300 -0.572 0.000 1.145 129 P CA 0.647 63.142 63.100 -1.008 0.000 0.795 129 P CB 0.441 31.509 31.700 -1.054 0.000 0.775 130 L N -3.106 117.760 121.223 -0.594 0.000 2.395 130 L HA -0.028 4.309 4.340 -0.006 0.000 0.218 130 L C 1.834 178.386 176.870 -0.529 0.000 1.130 130 L CA 1.111 55.520 54.840 -0.718 0.000 0.826 130 L CB -0.422 40.943 42.059 -1.158 0.000 0.941 130 L HN -0.083 nan 8.230 nan 0.000 0.451 131 F N -1.896 118.077 119.950 0.038 0.000 2.421 131 F HA 0.151 4.675 4.527 -0.006 0.000 0.270 131 F C 1.157 177.042 175.800 0.142 0.000 0.894 131 F CA -0.560 57.504 58.000 0.106 0.000 1.128 131 F CB -0.274 38.807 39.000 0.136 0.000 1.011 131 F HN -0.237 nan 8.300 nan 0.000 0.788 132 Q N 1.451 121.469 119.800 0.364 0.000 3.247 132 Q HA 0.147 4.484 4.340 -0.006 0.000 0.326 132 Q C 1.276 177.472 176.000 0.326 0.000 1.402 132 Q CA 0.214 56.191 55.803 0.291 0.000 0.994 132 Q CB -0.281 28.626 28.738 0.282 0.000 1.647 132 Q HN 0.441 nan 8.270 nan 0.000 0.523 133 T N -3.433 111.258 114.554 0.230 0.000 3.035 133 T HA -0.147 4.200 4.350 -0.006 0.000 0.268 133 T C 1.113 175.949 174.700 0.226 0.000 1.109 133 T CA 0.968 63.194 62.100 0.210 0.000 1.119 133 T CB 0.007 68.920 68.868 0.075 0.000 0.900 133 T HN 0.441 nan 8.240 nan 0.000 0.503 134 D N 0.898 121.388 120.400 0.149 0.000 2.363 134 D HA -0.039 4.598 4.640 -0.006 0.000 0.226 134 D C 1.324 177.652 176.300 0.048 0.000 1.020 134 D CA 0.234 54.284 54.000 0.082 0.000 0.892 134 D CB -0.139 40.684 40.800 0.038 0.000 0.900 134 D HN 0.257 nan 8.370 nan 0.000 0.531 135 K N -0.081 120.354 120.400 0.059 0.000 2.372 135 K HA 0.177 4.494 4.320 -0.006 0.000 0.200 135 K C -0.467 175.807 176.600 -0.545 0.000 1.022 135 K CA -0.186 55.959 56.287 -0.236 0.000 1.125 135 K CB 0.357 32.655 32.500 -0.338 0.000 0.855 135 K HN 0.148 nan 8.250 nan 0.000 0.524 136 F N -0.676 119.272 119.950 -0.004 0.000 2.551 136 F HA 0.345 4.871 4.527 -0.002 0.000 0.316 136 F C 1.316 177.110 175.800 -0.010 0.000 1.089 136 F CA -0.922 57.072 58.000 -0.009 0.000 0.915 136 F CB 1.440 40.430 39.000 -0.015 0.000 1.186 136 F HN -0.177 nan 8.300 nan 0.000 0.456 137 A N 2.078 124.980 122.820 0.136 0.000 1.851 137 A HA -0.065 4.252 4.320 -0.006 0.000 0.216 137 A C 2.247 179.875 177.584 0.074 0.000 1.195 137 A CA 2.177 54.258 52.037 0.074 0.000 0.622 137 A CB -1.243 17.788 19.000 0.052 0.000 0.831 137 A HN 0.914 nan 8.150 nan 0.000 0.444 138 A N -0.778 122.090 122.820 0.081 0.000 1.978 138 A HA -0.071 4.246 4.320 -0.006 0.000 0.220 138 A C 1.990 179.592 177.584 0.030 0.000 1.170 138 A CA 2.351 54.413 52.037 0.043 0.000 0.636 138 A CB -0.995 18.018 19.000 0.023 0.000 0.810 138 A HN 0.984 nan 8.150 nan 0.000 0.448 139 T N -3.107 111.482 114.554 0.059 0.000 3.266 139 T HA 0.448 4.794 4.350 -0.006 0.000 0.278 139 T C 0.088 174.810 174.700 0.036 0.000 1.010 139 T CA -0.426 61.691 62.100 0.028 0.000 0.909 139 T CB -0.004 68.874 68.868 0.016 0.000 1.122 139 T HN 0.431 nan 8.240 nan 0.000 0.536 140 Q N 2.083 121.906 119.800 0.037 0.000 2.214 140 Q HA 0.506 4.843 4.340 -0.006 0.000 0.251 140 Q C -0.129 175.879 176.000 0.013 0.000 0.936 140 Q CA -0.761 55.059 55.803 0.029 0.000 0.894 140 Q CB 1.492 30.252 28.738 0.037 0.000 1.252 140 Q HN 0.537 nan 8.270 nan 0.000 0.448 141 T N -1.398 113.171 114.554 0.024 0.000 2.907 141 T HA 0.124 4.470 4.350 -0.006 0.000 0.298 141 T C -0.307 174.480 174.700 0.145 0.000 1.017 141 T CA -0.880 61.279 62.100 0.098 0.000 1.118 141 T CB 0.805 69.760 68.868 0.144 0.000 0.948 141 T HN 0.517 nan 8.240 nan 0.000 0.531 142 D N 3.225 123.765 120.400 0.234 0.000 2.343 142 D HA 0.252 4.889 4.640 -0.006 0.000 0.255 142 D C -1.414 174.942 176.300 0.092 0.000 1.187 142 D CA -2.008 52.072 54.000 0.134 0.000 0.875 142 D CB 0.991 41.859 40.800 0.114 0.000 1.136 142 D HN 0.141 nan 8.370 nan 0.000 0.469 143 P HA -0.275 nan 4.420 nan 0.000 0.217 143 P C 0.952 178.246 177.300 -0.011 0.000 1.162 143 P CA 1.996 65.108 63.100 0.021 0.000 0.901 143 P CB 0.060 31.764 31.700 0.008 0.000 0.793 144 A N -0.350 122.455 122.820 -0.025 0.000 1.865 144 A HA -0.249 4.068 4.320 -0.006 0.000 0.217 144 A C 2.290 179.810 177.584 -0.107 0.000 1.191 144 A CA 1.789 53.795 52.037 -0.052 0.000 0.623 144 A CB -1.085 17.889 19.000 -0.044 0.000 0.826 144 A HN 0.009 nan 8.150 nan 0.000 0.444 145 R N -0.659 119.742 120.500 -0.166 0.000 2.081 145 R HA -0.173 4.164 4.340 -0.006 0.000 0.235 145 R C 2.352 178.372 176.300 -0.467 0.000 1.131 145 R CA 1.805 57.669 56.100 -0.392 0.000 0.960 145 R CB -0.824 29.116 30.300 -0.600 0.000 0.856 145 R HN 0.789 nan 8.270 nan 0.000 0.436 146 Q N 0.948 120.619 119.800 -0.214 0.000 2.061 146 Q HA -0.148 4.189 4.340 -0.006 0.000 0.204 146 Q C 1.996 177.968 176.000 -0.046 0.000 0.984 146 Q CA 1.411 57.205 55.803 -0.015 0.000 0.846 146 Q CB -0.397 28.410 28.738 0.115 0.000 0.902 146 Q HN 0.209 nan 8.270 nan 0.000 0.421 147 L N 0.159 121.348 121.223 -0.055 0.000 2.046 147 L HA -0.018 4.319 4.340 -0.006 0.000 0.208 147 L C 2.163 178.999 176.870 -0.057 0.000 1.077 147 L CA 2.238 57.051 54.840 -0.044 0.000 0.747 147 L CB -1.118 40.918 42.059 -0.038 0.000 0.896 147 L HN 0.307 nan 8.230 nan 0.000 0.432 148 A N -0.612 122.154 122.820 -0.089 0.000 1.902 148 A HA -0.103 4.214 4.320 -0.006 0.000 0.217 148 A C 2.428 179.965 177.584 -0.078 0.000 1.181 148 A CA 1.872 53.858 52.037 -0.085 0.000 0.623 148 A CB -1.128 17.805 19.000 -0.113 0.000 0.818 148 A HN 0.563 nan 8.150 nan 0.000 0.443 149 A N -0.721 122.035 122.820 -0.107 0.000 1.897 149 A HA 0.084 4.400 4.320 -0.006 0.000 0.215 149 A C 2.238 179.814 177.584 -0.013 0.000 1.181 149 A CA 1.613 53.613 52.037 -0.061 0.000 0.620 149 A CB -0.864 18.100 19.000 -0.060 0.000 0.821 149 A HN 0.345 nan 8.150 nan 0.000 0.443 150 V N 0.303 120.210 119.914 -0.010 0.000 2.261 150 V HA -0.282 3.835 4.120 -0.006 0.000 0.246 150 V C 2.430 178.520 176.094 -0.006 0.000 1.047 150 V CA 2.372 64.669 62.300 -0.006 0.000 1.015 150 V CB -0.741 31.075 31.823 -0.013 0.000 0.642 150 V HN 0.533 nan 8.190 nan 0.000 0.446 151 K N -0.322 120.071 120.400 -0.012 0.000 2.113 151 K HA -0.274 4.043 4.320 -0.006 0.000 0.208 151 K C 2.227 178.827 176.600 -0.000 0.000 1.047 151 K CA 1.952 58.236 56.287 -0.005 0.000 0.928 151 K CB -0.162 32.332 32.500 -0.011 0.000 0.716 151 K HN 0.599 nan 8.250 nan 0.000 0.446 152 E N 1.108 121.304 120.200 -0.007 0.000 2.072 152 E HA -0.195 4.152 4.350 -0.006 0.000 0.190 152 E C 2.000 178.604 176.600 0.007 0.000 0.982 152 E CA 1.062 57.460 56.400 -0.003 0.000 0.803 152 E CB 0.157 29.850 29.700 -0.012 0.000 0.755 152 E HN 0.119 nan 8.360 nan 0.000 0.453 153 K N 0.149 120.554 120.400 0.009 0.000 2.097 153 K HA -0.075 4.242 4.320 -0.006 0.000 0.205 153 K C 2.005 178.618 176.600 0.022 0.000 1.050 153 K CA 1.050 57.346 56.287 0.015 0.000 0.938 153 K CB -0.130 32.379 32.500 0.015 0.000 0.718 153 K HN 0.149 nan 8.250 nan 0.000 0.442 154 A N 0.714 123.548 122.820 0.023 0.000 1.883 154 A HA 0.036 4.353 4.320 -0.006 0.000 0.217 154 A C 1.530 179.142 177.584 0.046 0.000 1.186 154 A CA 1.920 53.980 52.037 0.039 0.000 0.624 154 A CB -1.377 17.646 19.000 0.038 0.000 0.822 154 A HN 0.622 nan 8.150 nan 0.000 0.444 155 G N -0.580 108.240 108.800 0.033 0.000 2.574 155 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.286 155 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.286 155 G C -0.070 174.853 174.900 0.038 0.000 1.212 155 G CA 0.396 45.514 45.100 0.030 0.000 0.979 155 G HN 0.753 nan 8.290 nan 0.000 0.557 156 D N 1.396 121.816 120.400 0.034 0.000 2.348 156 D HA 0.311 4.948 4.640 -0.006 0.000 0.259 156 D C 1.777 178.108 176.300 0.052 0.000 1.296 156 D CA 0.032 54.052 54.000 0.033 0.000 0.931 156 D CB 0.313 41.124 40.800 0.018 0.000 1.067 156 D HN 0.372 nan 8.370 nan 0.000 0.503 157 L N 3.276 124.544 121.223 0.075 0.000 2.217 157 L HA -0.070 4.266 4.340 -0.006 0.000 0.211 157 L C 2.389 179.298 176.870 0.064 0.000 1.107 157 L CA 0.833 55.757 54.840 0.140 0.000 0.783 157 L CB -0.086 42.094 42.059 0.202 0.000 0.919 157 L HN 0.448 nan 8.230 nan 0.000 0.442 158 A N -0.815 122.003 122.820 -0.003 0.000 1.969 158 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 158 A C 2.259 179.781 177.584 -0.103 0.000 1.169 158 A CA 1.369 53.353 52.037 -0.089 0.000 0.635 158 A CB -0.405 18.560 19.000 -0.059 0.000 0.810 158 A HN 0.384 nan 8.150 nan 0.000 0.445 159 Q N 0.105 119.879 119.800 -0.043 0.000 2.123 159 Q HA -0.100 4.237 4.340 -0.006 0.000 0.199 159 Q C 2.146 178.128 176.000 -0.029 0.000 0.966 159 Q CA 1.306 57.089 55.803 -0.033 0.000 0.845 159 Q CB -0.206 28.528 28.738 -0.006 0.000 0.907 159 Q HN 0.717 nan 8.270 nan 0.000 0.439 160 R N -0.206 120.300 120.500 0.010 0.000 2.115 160 R HA -0.044 4.292 4.340 -0.006 0.000 0.230 160 R C 2.508 178.790 176.300 -0.030 0.000 1.111 160 R CA 1.135 57.279 56.100 0.074 0.000 0.976 160 R CB -0.184 30.247 30.300 0.219 0.000 0.870 160 R HN 0.143 nan 8.270 nan 0.000 0.445 161 R N 0.506 120.799 120.500 -0.346 0.000 2.073 161 R HA -0.151 4.186 4.340 -0.006 0.000 0.229 161 R C 2.163 178.215 176.300 -0.415 0.000 1.120 161 R CA 1.422 56.985 56.100 -0.896 0.000 0.967 161 R CB 0.039 29.540 30.300 -1.331 0.000 0.862 161 R HN 0.036 nan 8.270 nan 0.000 0.436 162 Q N 0.638 120.288 119.800 -0.251 0.000 2.084 162 Q HA -0.060 4.277 4.340 -0.006 0.000 0.202 162 Q C 1.750 177.704 176.000 -0.077 0.000 0.978 162 Q CA 2.230 57.949 55.803 -0.140 0.000 0.844 162 Q CB -0.375 28.304 28.738 -0.099 0.000 0.898 162 Q HN 0.399 nan 8.270 nan 0.000 0.426 163 A N -0.251 122.539 122.820 -0.050 0.000 1.972 163 A HA -0.078 4.239 4.320 -0.006 0.000 0.219 163 A C 1.840 179.435 177.584 0.018 0.000 1.169 163 A CA 1.289 53.324 52.037 -0.004 0.000 0.635 163 A CB -0.485 18.527 19.000 0.019 0.000 0.810 163 A HN 0.424 nan 8.150 nan 0.000 0.446 164 L N -0.827 120.411 121.223 0.026 0.000 2.611 164 L HA 0.146 4.482 4.340 -0.006 0.000 0.229 164 L C 2.549 179.455 176.870 0.061 0.000 1.137 164 L CA 0.267 55.156 54.840 0.081 0.000 0.901 164 L CB -0.190 41.985 42.059 0.194 0.000 1.098 164 L HN 0.397 nan 8.230 nan 0.000 0.456 165 A N 1.451 124.273 122.820 0.003 0.000 1.915 165 A HA -0.196 4.121 4.320 -0.006 0.000 0.220 165 A C -0.137 177.471 177.584 0.039 0.000 1.198 165 A CA 2.052 54.091 52.037 0.004 0.000 0.647 165 A CB -1.714 17.271 19.000 -0.024 0.000 0.825 165 A HN 0.288 nan 8.150 nan 0.000 0.456 166 P HA -0.091 nan 4.420 nan 0.000 0.215 166 P C 1.490 178.826 177.300 0.060 0.000 1.153 166 P CA 1.900 65.023 63.100 0.037 0.000 0.853 166 P CB -0.300 31.417 31.700 0.029 0.000 0.788 167 T N -0.415 114.188 114.554 0.082 0.000 2.777 167 T HA -0.077 4.269 4.350 -0.006 0.000 0.266 167 T C 1.786 176.580 174.700 0.158 0.000 1.040 167 T CA 0.999 63.165 62.100 0.110 0.000 1.141 167 T CB -0.913 68.028 68.868 0.121 0.000 0.868 167 T HN 0.072 nan 8.240 nan 0.000 0.444 168 I N 1.072 121.755 120.570 0.188 0.000 2.264 168 I HA -0.217 3.950 4.170 -0.006 0.000 0.248 168 I C 2.803 179.050 176.117 0.217 0.000 1.111 168 I CA 1.205 62.673 61.300 0.281 0.000 1.382 168 I CB -0.327 37.841 38.000 0.280 0.000 1.060 168 I HN 0.196 nan 8.210 nan 0.000 0.418 169 Q N 1.234 121.097 119.800 0.104 0.000 2.083 169 Q HA -0.117 4.220 4.340 -0.006 0.000 0.198 169 Q C 2.117 178.123 176.000 0.011 0.000 0.969 169 Q CA 1.638 57.453 55.803 0.020 0.000 0.838 169 Q CB -0.316 28.425 28.738 0.006 0.000 0.900 169 Q HN 0.471 nan 8.270 nan 0.000 0.436 170 L N -0.226 121.027 121.223 0.050 0.000 2.046 170 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 170 L C 2.215 179.133 176.870 0.079 0.000 1.077 170 L CA 0.788 55.658 54.840 0.049 0.000 0.747 170 L CB -0.646 41.445 42.059 0.054 0.000 0.896 170 L HN 0.294 nan 8.230 nan 0.000 0.432 171 L N 0.512 121.824 121.223 0.148 0.000 2.017 171 L HA -0.244 4.093 4.340 -0.006 0.000 0.208 171 L C 2.593 179.567 176.870 0.172 0.000 1.073 171 L CA 1.948 56.931 54.840 0.239 0.000 0.745 171 L CB -0.662 41.630 42.059 0.388 0.000 0.894 171 L HN 0.193 nan 8.230 nan 0.000 0.432 172 K N -0.872 119.490 120.400 -0.064 0.000 2.057 172 K HA -0.239 4.077 4.320 -0.006 0.000 0.207 172 K C 2.077 178.535 176.600 -0.238 0.000 1.049 172 K CA 1.907 57.867 56.287 -0.546 0.000 0.931 172 K CB -0.249 31.706 32.500 -0.909 0.000 0.714 172 K HN 0.504 nan 8.250 nan 0.000 0.440 173 Q N -0.426 119.303 119.800 -0.119 0.000 2.234 173 Q HA -0.132 4.205 4.340 -0.006 0.000 0.206 173 Q C 1.930 177.922 176.000 -0.013 0.000 0.980 173 Q CA 1.481 57.246 55.803 -0.063 0.000 0.869 173 Q CB -0.042 28.677 28.738 -0.031 0.000 0.912 173 Q HN 0.493 nan 8.270 nan 0.000 0.436 174 A N -0.003 122.839 122.820 0.037 0.000 1.911 174 A HA -0.025 4.292 4.320 -0.006 0.000 0.212 174 A C 2.009 179.685 177.584 0.153 0.000 1.189 174 A CA 1.122 53.219 52.037 0.101 0.000 0.639 174 A CB -0.007 19.071 19.000 0.130 0.000 0.839 174 A HN 0.292 nan 8.150 nan 0.000 0.449 175 V N -4.238 115.768 119.914 0.153 0.000 3.661 175 V HA 0.243 4.360 4.120 -0.006 0.000 0.271 175 V C 0.571 176.660 176.094 -0.008 0.000 1.315 175 V CA -0.401 62.024 62.300 0.208 0.000 1.072 175 V CB -1.046 31.051 31.823 0.457 0.000 0.830 175 V HN 0.368 nan 8.190 nan 0.000 0.443 176 c N 1.855 120.412 118.600 -0.072 0.000 2.370 176 c HA 0.615 5.181 4.570 -0.006 0.000 0.354 176 c C 0.285 174.250 174.090 -0.207 0.000 1.218 176 c CA -0.521 55.729 56.329 -0.133 0.000 2.154 176 c CB 0.826 43.241 42.510 -0.158 0.000 2.391 176 c HN 0.603 nan 8.230 nan 0.000 0.540 177 Q N 1.414 121.082 119.800 -0.221 0.000 2.259 177 Q HA 0.531 4.867 4.340 -0.006 0.000 0.249 177 Q C 0.055 175.975 176.000 -0.133 0.000 0.914 177 Q CA -0.193 55.485 55.803 -0.210 0.000 0.904 177 Q CB 0.886 29.494 28.738 -0.215 0.000 1.213 177 Q HN 0.874 nan 8.270 nan 0.000 0.428 178 A N 2.406 125.159 122.820 -0.111 0.000 2.445 178 A HA 0.107 4.424 4.320 -0.006 0.000 0.242 178 A C 0.270 177.814 177.584 -0.066 0.000 1.075 178 A CA 0.051 52.040 52.037 -0.080 0.000 0.777 178 A CB 0.154 19.114 19.000 -0.066 0.000 1.013 178 A HN 0.981 nan 8.150 nan 0.000 0.493 179 D N -1.184 119.186 120.400 -0.052 0.000 2.394 179 D HA -0.120 4.516 4.640 -0.006 0.000 0.169 179 D C -0.069 176.211 176.300 -0.033 0.000 1.214 179 D CA 1.989 55.967 54.000 -0.038 0.000 1.131 179 D CB -0.810 39.969 40.800 -0.035 0.000 1.157 179 D HN 0.625 nan 8.370 nan 0.000 0.455 180 K N 1.569 121.943 120.400 -0.043 0.000 2.138 180 K HA 0.484 4.801 4.320 -0.006 0.000 0.263 180 K C -2.104 174.486 176.600 -0.017 0.000 0.965 180 K CA -1.508 54.759 56.287 -0.032 0.000 0.868 180 K CB 0.893 33.365 32.500 -0.048 0.000 1.083 180 K HN 0.072 nan 8.250 nan 0.000 0.443 181 P HA 0.100 nan 4.420 nan 0.000 0.269 181 P C -0.489 176.847 177.300 0.059 0.000 1.215 181 P CA -0.366 62.752 63.100 0.030 0.000 0.780 181 P CB 0.618 32.340 31.700 0.037 0.000 0.898 182 c N 4.169 122.832 118.600 0.104 0.000 3.164 182 c HA 0.259 4.825 4.570 -0.006 0.000 0.250 182 c C -1.113 173.144 174.090 0.279 0.000 1.151 182 c CA -1.565 54.890 56.329 0.209 0.000 1.449 182 c CB 0.061 42.689 42.510 0.197 0.000 1.825 182 c HN 0.497 nan 8.230 nan 0.000 0.478 183 P HA -0.125 nan 4.420 nan 0.000 0.215 183 P C 1.577 178.950 177.300 0.122 0.000 1.153 183 P CA 1.196 64.375 63.100 0.131 0.000 0.853 183 P CB 0.225 31.975 31.700 0.083 0.000 0.788 184 I N -0.836 119.774 120.570 0.067 0.000 2.315 184 I HA -0.224 3.943 4.170 -0.006 0.000 0.251 184 I C 1.824 177.865 176.117 -0.128 0.000 1.125 184 I CA 1.424 62.666 61.300 -0.097 0.000 1.392 184 I CB -0.943 36.895 38.000 -0.269 0.000 1.065 184 I HN -0.235 nan 8.210 nan 0.000 0.424 185 F N 0.041 120.062 119.950 0.118 0.000 2.748 185 F HA -0.030 4.494 4.527 -0.005 0.000 0.299 185 F C 1.855 177.708 175.800 0.088 0.000 1.154 185 F CA 0.495 58.568 58.000 0.121 0.000 1.446 185 F CB -0.425 38.632 39.000 0.095 0.000 1.112 185 F HN 0.121 nan 8.300 nan 0.000 0.584 186 D N -0.785 119.736 120.400 0.202 0.000 2.367 186 D HA 0.021 4.658 4.640 -0.006 0.000 0.207 186 D C 0.720 177.077 176.300 0.096 0.000 1.034 186 D CA 0.578 54.656 54.000 0.130 0.000 0.861 186 D CB 0.030 40.894 40.800 0.107 0.000 0.943 186 D HN 0.153 nan 8.370 nan 0.000 0.515 187 T N 0.414 115.034 114.554 0.110 0.000 2.733 187 T HA 0.497 4.843 4.350 -0.006 0.000 0.294 187 T C -2.650 172.151 174.700 0.168 0.000 0.956 187 T CA -1.969 60.197 62.100 0.110 0.000 0.987 187 T CB 1.857 70.780 68.868 0.092 0.000 0.920 187 T HN -0.258 nan 8.240 nan 0.000 0.470 188 P HA 0.143 nan 4.420 nan 0.000 0.270 188 P C -0.710 176.766 177.300 0.292 0.000 1.223 188 P CA -0.541 62.622 63.100 0.104 0.000 0.785 188 P CB 0.388 32.114 31.700 0.042 0.000 0.923 189 W N 2.909 124.207 121.300 -0.004 0.000 2.342 189 W HA 0.347 5.004 4.660 -0.005 0.000 0.310 189 W C 0.527 177.040 176.519 -0.010 0.000 1.128 189 W CA -0.067 57.272 57.345 -0.010 0.000 1.322 189 W CB -0.302 29.154 29.460 -0.007 0.000 1.251 189 W HN 0.182 nan 8.180 nan 0.000 0.439 190 R N 1.558 122.160 120.500 0.170 0.000 2.803 190 R HA 0.615 4.952 4.340 -0.006 0.000 0.276 190 R C -0.772 175.548 176.300 0.033 0.000 0.978 190 R CA -1.308 54.844 56.100 0.087 0.000 0.939 190 R CB 2.066 32.400 30.300 0.057 0.000 1.179 190 R HN -0.014 nan 8.270 nan 0.000 0.472 191 V N 2.369 122.295 119.914 0.020 0.000 2.572 191 V HA 0.093 4.210 4.120 -0.006 0.000 0.291 191 V C 0.330 176.416 176.094 -0.013 0.000 1.039 191 V CA 0.334 62.628 62.300 -0.009 0.000 1.055 191 V CB 0.654 32.472 31.823 -0.008 0.000 0.969 191 V HN 0.699 nan 8.190 nan 0.000 0.482 192 E N 3.495 123.678 120.200 -0.028 0.000 2.312 192 E HA 0.571 4.918 4.350 -0.006 0.000 0.267 192 E C -0.983 175.599 176.600 -0.030 0.000 0.894 192 E CA -0.813 55.571 56.400 -0.026 0.000 0.773 192 E CB 2.845 32.528 29.700 -0.030 0.000 1.241 192 E HN 0.662 nan 8.360 nan 0.000 0.432 193 Q N 1.801 121.586 119.800 -0.025 0.000 2.294 193 Q HA 0.241 4.578 4.340 -0.006 0.000 0.264 193 Q C -0.920 175.067 176.000 -0.023 0.000 0.992 193 Q CA -0.451 55.338 55.803 -0.024 0.000 0.747 193 Q CB 1.541 30.267 28.738 -0.019 0.000 1.262 193 Q HN 0.672 nan 8.270 nan 0.000 0.452 194 S N 2.399 118.083 115.700 -0.026 0.000 2.596 194 S HA 0.074 4.540 4.470 -0.006 0.000 0.260 194 S C 0.964 175.552 174.600 -0.020 0.000 1.336 194 S CA -0.215 57.970 58.200 -0.025 0.000 0.993 194 S CB 1.145 64.327 63.200 -0.030 0.000 0.923 194 S HN 0.788 nan 8.310 nan 0.000 0.567 195 K N 1.142 121.531 120.400 -0.019 0.000 2.152 195 K HA -0.115 4.202 4.320 -0.006 0.000 0.206 195 K C 2.144 178.734 176.600 -0.015 0.000 1.048 195 K CA 1.747 58.024 56.287 -0.016 0.000 0.933 195 K CB -0.722 31.768 32.500 -0.016 0.000 0.721 195 K HN 0.782 nan 8.250 nan 0.000 0.447 196 S N -1.326 114.363 115.700 -0.018 0.000 2.603 196 S HA 0.088 4.554 4.470 -0.006 0.000 0.229 196 S C 1.422 176.015 174.600 -0.011 0.000 0.972 196 S CA 0.556 58.746 58.200 -0.017 0.000 0.935 196 S CB -0.279 62.907 63.200 -0.022 0.000 0.769 196 S HN 0.539 nan 8.310 nan 0.000 0.536 197 G N 0.984 109.778 108.800 -0.011 0.000 2.179 197 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.260 197 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.260 197 G C -0.024 174.872 174.900 -0.006 0.000 0.977 197 G CA 0.156 45.254 45.100 -0.004 0.000 0.641 197 G HN 0.588 nan 8.290 nan 0.000 0.533 198 K N 1.895 122.285 120.400 -0.017 0.000 2.412 198 K HA 0.386 4.702 4.320 -0.006 0.000 0.281 198 K C 0.915 177.495 176.600 -0.033 0.000 1.027 198 K CA 0.861 57.131 56.287 -0.028 0.000 0.989 198 K CB 0.537 33.013 32.500 -0.041 0.000 0.935 198 K HN 0.453 nan 8.250 nan 0.000 0.475 199 T N -0.536 113.996 114.554 -0.036 0.000 2.929 199 T HA 0.564 4.911 4.350 -0.006 0.000 0.284 199 T C -0.009 174.650 174.700 -0.069 0.000 1.014 199 T CA -0.764 61.309 62.100 -0.043 0.000 1.051 199 T CB 1.645 70.494 68.868 -0.031 0.000 1.028 199 T HN 0.648 nan 8.240 nan 0.000 0.485 200 T N -0.503 114.004 114.554 -0.077 0.000 2.840 200 T HA 0.568 4.914 4.350 -0.006 0.000 0.317 200 T C -1.127 173.504 174.700 -0.115 0.000 1.401 200 T CA -1.077 60.958 62.100 -0.108 0.000 1.028 200 T CB 1.154 69.957 68.868 -0.108 0.000 1.317 200 T HN 0.612 nan 8.240 nan 0.000 0.495 201 I N 3.112 123.580 120.570 -0.169 0.000 2.312 201 I HA 0.326 4.493 4.170 -0.006 0.000 0.290 201 I C 1.166 177.132 176.117 -0.252 0.000 1.008 201 I CA -0.589 60.589 61.300 -0.204 0.000 1.226 201 I CB 0.819 38.641 38.000 -0.295 0.000 1.371 201 I HN 1.022 nan 8.210 nan 0.000 0.468 202 S N 4.264 119.877 115.700 -0.146 0.000 2.546 202 S HA 0.341 4.807 4.470 -0.006 0.000 0.290 202 S C 1.270 175.758 174.600 -0.187 0.000 1.290 202 S CA 0.286 58.422 58.200 -0.106 0.000 1.069 202 S CB 0.935 64.134 63.200 -0.002 0.000 0.846 202 S HN 1.231 nan 8.310 nan 0.000 0.495 203 G N 2.707 111.404 108.800 -0.173 0.000 3.444 203 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.222 203 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.222 203 G C 0.655 175.326 174.900 -0.381 0.000 1.358 203 G CA 0.540 45.545 45.100 -0.159 0.000 0.880 203 G HN 1.241 nan 8.290 nan 0.000 0.555 204 L N 1.740 122.420 121.223 -0.907 0.000 2.017 204 L HA 0.171 4.507 4.340 -0.006 0.000 0.208 204 L C 2.807 179.385 176.870 -0.486 0.000 1.073 204 L CA 3.396 57.629 54.840 -1.011 0.000 0.745 204 L CB -0.964 40.149 42.059 -1.577 0.000 0.894 204 L HN 0.416 nan 8.230 nan 0.000 0.432 205 S N -0.723 114.742 115.700 -0.392 0.000 2.353 205 S HA -0.191 4.276 4.470 -0.006 0.000 0.222 205 S C 1.966 176.455 174.600 -0.186 0.000 1.035 205 S CA 1.649 59.700 58.200 -0.248 0.000 1.025 205 S CB -0.666 62.407 63.200 -0.212 0.000 0.902 205 S HN 0.372 nan 8.310 nan 0.000 0.440 206 V N 1.897 121.701 119.914 -0.184 0.000 2.407 206 V HA -0.196 3.920 4.120 -0.006 0.000 0.248 206 V C 2.222 178.238 176.094 -0.131 0.000 1.055 206 V CA 1.676 63.886 62.300 -0.150 0.000 1.049 206 V CB -0.685 31.052 31.823 -0.143 0.000 0.662 206 V HN 0.443 nan 8.190 nan 0.000 0.455 207 M N -0.240 119.269 119.600 -0.152 0.000 2.117 207 M HA -0.173 4.304 4.480 -0.006 0.000 0.262 207 M C 2.364 178.659 176.300 -0.009 0.000 1.065 207 M CA 2.159 57.412 55.300 -0.079 0.000 1.114 207 M CB -0.540 32.017 32.600 -0.072 0.000 1.361 207 M HN 0.403 nan 8.290 nan 0.000 0.408 208 A N 0.767 123.557 122.820 -0.050 0.000 1.883 208 A HA -0.214 4.103 4.320 -0.006 0.000 0.217 208 A C 1.737 179.333 177.584 0.020 0.000 1.186 208 A CA 2.255 54.294 52.037 0.003 0.000 0.624 208 A CB -1.233 17.756 19.000 -0.018 0.000 0.822 208 A HN 0.636 nan 8.150 nan 0.000 0.444 209 N N -0.649 118.031 118.700 -0.033 0.000 2.104 209 N HA -0.171 4.565 4.740 -0.006 0.000 0.190 209 N C 1.869 177.350 175.510 -0.049 0.000 1.024 209 N CA 1.689 54.707 53.050 -0.053 0.000 0.853 209 N CB -0.286 38.134 38.487 -0.112 0.000 1.008 209 N HN 0.487 nan 8.380 nan 0.000 0.424 210 M N 0.273 119.856 119.600 -0.028 0.000 2.117 210 M HA -0.136 4.340 4.480 -0.006 0.000 0.262 210 M C 2.086 178.513 176.300 0.212 0.000 1.065 210 M CA 1.207 56.545 55.300 0.063 0.000 1.114 210 M CB -0.124 32.603 32.600 0.212 0.000 1.361 210 M HN 0.034 nan 8.290 nan 0.000 0.408 211 V N -0.029 119.989 119.914 0.174 0.000 2.379 211 V HA -0.216 3.901 4.120 -0.006 0.000 0.245 211 V C 2.228 178.429 176.094 0.179 0.000 1.044 211 V CA 1.946 64.361 62.300 0.191 0.000 1.036 211 V CB -0.614 31.301 31.823 0.153 0.000 0.664 211 V HN 0.419 nan 8.190 nan 0.000 0.453 212 E N 0.533 120.815 120.200 0.137 0.000 2.118 212 E HA -0.198 4.148 4.350 -0.006 0.000 0.195 212 E C 2.154 178.854 176.600 0.167 0.000 0.992 212 E CA 2.149 58.629 56.400 0.132 0.000 0.804 212 E CB -0.452 29.306 29.700 0.096 0.000 0.741 212 E HN 0.581 nan 8.360 nan 0.000 0.458 213 T N 0.547 115.201 114.554 0.167 0.000 2.812 213 T HA -0.019 4.328 4.350 -0.006 0.000 0.264 213 T C 1.837 176.780 174.700 0.405 0.000 1.042 213 T CA 1.033 63.275 62.100 0.237 0.000 1.140 213 T CB -0.184 68.755 68.868 0.120 0.000 0.870 213 T HN 0.113 nan 8.240 nan 0.000 0.445 214 L N 0.837 122.304 121.223 0.407 0.000 2.017 214 L HA -0.084 4.253 4.340 -0.006 0.000 0.208 214 L C 3.005 180.068 176.870 0.322 0.000 1.073 214 L CA 1.222 56.281 54.840 0.365 0.000 0.745 214 L CB -0.519 41.731 42.059 0.317 0.000 0.894 214 L HN 0.136 nan 8.230 nan 0.000 0.432 215 R N 1.075 121.744 120.500 0.283 0.000 2.073 215 R HA -0.172 4.165 4.340 -0.006 0.000 0.234 215 R C 2.188 178.693 176.300 0.341 0.000 1.134 215 R CA 1.679 57.952 56.100 0.288 0.000 0.952 215 R CB -0.581 29.862 30.300 0.238 0.000 0.850 215 R HN 0.358 nan 8.270 nan 0.000 0.433 216 L N -0.083 121.337 121.223 0.327 0.000 2.083 216 L HA -0.079 4.258 4.340 -0.006 0.000 0.209 216 L C 2.636 179.769 176.870 0.437 0.000 1.083 216 L CA 1.381 56.445 54.840 0.374 0.000 0.752 216 L CB -0.735 41.534 42.059 0.351 0.000 0.899 216 L HN 0.398 nan 8.230 nan 0.000 0.433 217 G N -0.769 108.285 108.800 0.423 0.000 2.402 217 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.216 217 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.216 217 G C 1.382 176.277 174.900 -0.008 0.000 1.162 217 G CA 0.264 45.433 45.100 0.114 0.000 0.777 217 G HN 0.456 nan 8.290 nan 0.000 0.539 218 W N 1.844 123.143 121.300 -0.002 0.000 2.315 218 W HA -0.184 4.472 4.660 -0.006 0.000 0.323 218 W C 2.457 178.956 176.519 -0.033 0.000 1.233 218 W CA 2.008 59.339 57.345 -0.023 0.000 1.267 218 W CB -0.607 28.873 29.460 0.033 0.000 1.160 218 W HN 0.301 nan 8.180 nan 0.000 0.474 219 S N 0.475 116.313 115.700 0.229 0.000 2.400 219 S HA -0.286 4.181 4.470 -0.006 0.000 0.232 219 S C 1.386 175.957 174.600 -0.048 0.000 1.025 219 S CA 1.959 60.263 58.200 0.173 0.000 0.993 219 S CB -0.527 62.845 63.200 0.288 0.000 0.808 219 S HN 0.349 nan 8.310 nan 0.000 0.478 220 E N 2.038 122.132 120.200 -0.178 0.000 2.338 220 E HA -0.136 4.210 4.350 -0.006 0.000 0.197 220 E C 0.596 176.554 176.600 -1.069 0.000 1.007 220 E CA 0.578 56.675 56.400 -0.505 0.000 0.849 220 E CB -0.408 29.077 29.700 -0.359 0.000 0.774 220 E HN 0.342 nan 8.360 nan 0.000 0.506 221 N N -0.528 117.704 118.700 -0.779 0.000 2.754 221 N HA -0.192 4.544 4.740 -0.006 0.000 0.248 221 N C -1.143 174.045 175.510 -0.537 0.000 1.093 221 N CA 0.631 53.297 53.050 -0.641 0.000 0.699 221 N CB -1.707 36.477 38.487 -0.506 0.000 1.016 221 N HN 0.299 nan 8.380 nan 0.000 0.552 222 L N 0.085 120.972 121.223 -0.560 0.000 2.483 222 L HA 0.185 4.522 4.340 -0.006 0.000 0.276 222 L C -1.233 175.402 176.870 -0.391 0.000 1.213 222 L CA -1.176 53.355 54.840 -0.515 0.000 0.843 222 L CB 0.038 41.731 42.059 -0.610 0.000 1.107 222 L HN 0.115 nan 8.230 nan 0.000 0.487 223 P HA -0.017 nan 4.420 nan 0.000 0.267 223 P C 0.807 177.971 177.300 -0.226 0.000 1.200 223 P CA -0.070 62.885 63.100 -0.242 0.000 0.772 223 P CB 0.521 32.105 31.700 -0.193 0.000 0.855 224 L N 1.386 122.509 121.223 -0.167 0.000 2.079 224 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 224 L C 2.292 179.087 176.870 -0.124 0.000 1.081 224 L CA 2.215 56.991 54.840 -0.105 0.000 0.752 224 L CB -1.020 41.016 42.059 -0.038 0.000 0.896 224 L HN 0.465 nan 8.230 nan 0.000 0.433 225 S N -0.796 114.828 115.700 -0.126 0.000 2.419 225 S HA -0.223 4.244 4.470 -0.006 0.000 0.233 225 S C 1.702 176.154 174.600 -0.246 0.000 1.016 225 S CA 0.928 59.053 58.200 -0.124 0.000 0.974 225 S CB -0.252 62.899 63.200 -0.082 0.000 0.786 225 S HN 0.551 nan 8.310 nan 0.000 0.492 226 Q N -0.305 119.318 119.800 -0.294 0.000 2.282 226 Q HA 0.375 4.712 4.340 -0.006 0.000 0.206 226 Q C 1.579 177.288 176.000 -0.485 0.000 0.878 226 Q CA -0.092 55.474 55.803 -0.395 0.000 0.944 226 Q CB 0.179 28.728 28.738 -0.314 0.000 1.100 226 Q HN 0.488 nan 8.270 nan 0.000 0.509 227 L N -0.237 120.740 121.223 -0.409 0.000 2.116 227 L HA 0.232 4.569 4.340 -0.006 0.000 0.200 227 L C 0.755 177.337 176.870 -0.480 0.000 1.084 227 L CA 1.802 56.450 54.840 -0.319 0.000 0.766 227 L CB 0.026 42.006 42.059 -0.132 0.000 0.930 227 L HN -0.035 nan 8.230 nan 0.000 0.453 228 A N -2.579 119.998 122.820 -0.405 0.000 2.843 228 A HA 0.292 4.609 4.320 -0.006 0.000 0.248 228 A C -0.742 176.871 177.584 0.048 0.000 0.904 228 A CA -0.384 51.469 52.037 -0.307 0.000 1.091 228 A CB -0.571 18.422 19.000 -0.012 0.000 1.208 228 A HN 0.465 nan 8.150 nan 0.000 0.476 229 W N -0.595 120.623 121.300 -0.136 0.000 5.963 229 W HA -0.271 4.386 4.660 -0.006 0.000 0.400 229 W C 1.192 177.672 176.519 -0.065 0.000 1.530 229 W CA 1.138 58.422 57.345 -0.102 0.000 1.004 229 W CB -2.108 27.282 29.460 -0.117 0.000 2.706 229 W HN 1.667 nan 8.180 nan 0.000 1.495 230 G N -1.083 107.756 108.800 0.066 0.000 2.245 230 G HA2 -0.421 3.536 3.960 -0.006 0.000 0.264 230 G HA3 -0.421 3.536 3.960 -0.006 0.000 0.264 230 G C 1.320 176.261 174.900 0.068 0.000 0.985 230 G CA 0.889 46.022 45.100 0.056 0.000 0.625 230 G HN 0.285 nan 8.290 nan 0.000 0.536 231 K N -0.075 120.380 120.400 0.092 0.000 2.155 231 K HA 0.210 4.527 4.320 -0.006 0.000 0.203 231 K C 1.304 177.945 176.600 0.067 0.000 1.052 231 K CA 0.612 56.946 56.287 0.079 0.000 0.948 231 K CB 0.233 32.791 32.500 0.098 0.000 0.728 231 K HN 0.528 nan 8.250 nan 0.000 0.448 232 I N 1.108 121.726 120.570 0.081 0.000 2.306 232 I HA 0.088 4.255 4.170 -0.006 0.000 0.288 232 I C 0.676 176.894 176.117 0.168 0.000 1.036 232 I CA -0.287 61.067 61.300 0.090 0.000 1.221 232 I CB 1.597 39.657 38.000 0.101 0.000 1.385 232 I HN -0.040 nan 8.210 nan 0.000 0.472 233 A N 6.064 128.964 122.820 0.135 0.000 2.259 233 A HA 0.196 4.513 4.320 -0.006 0.000 0.213 233 A C 0.465 178.215 177.584 0.278 0.000 1.209 233 A CA 0.191 52.345 52.037 0.195 0.000 0.910 233 A CB 0.368 19.428 19.000 0.100 0.000 0.946 233 A HN 0.721 nan 8.150 nan 0.000 0.497 234 Q N -2.770 117.061 119.800 0.053 0.000 2.416 234 Q HA 0.740 5.077 4.340 -0.006 0.000 0.281 234 Q C 0.390 176.013 176.000 -0.627 0.000 1.067 234 Q CA -0.322 55.443 55.803 -0.064 0.000 0.809 234 Q CB 1.699 30.432 28.738 -0.008 0.000 1.418 234 Q HN 0.111 nan 8.270 nan 0.000 0.411 235 A N 1.704 124.122 122.820 -0.670 0.000 1.948 235 A HA -0.253 4.064 4.320 -0.006 0.000 0.220 235 A C 2.128 179.385 177.584 -0.544 0.000 1.177 235 A CA 2.569 54.061 52.037 -0.909 0.000 0.636 235 A CB -1.128 17.656 19.000 -0.360 0.000 0.815 235 A HN 0.988 nan 8.150 nan 0.000 0.449 236 S N -0.436 115.080 115.700 -0.308 0.000 2.402 236 S HA -0.308 4.159 4.470 -0.006 0.000 0.233 236 S C 1.871 176.359 174.600 -0.187 0.000 1.030 236 S CA 1.675 59.756 58.200 -0.198 0.000 1.003 236 S CB -0.594 62.536 63.200 -0.117 0.000 0.813 236 S HN 0.711 nan 8.310 nan 0.000 0.477 237 Q N 0.011 119.676 119.800 -0.225 0.000 2.167 237 Q HA 0.055 4.391 4.340 -0.006 0.000 0.202 237 Q C 2.053 177.967 176.000 -0.144 0.000 0.970 237 Q CA 1.113 56.825 55.803 -0.151 0.000 0.855 237 Q CB -0.206 28.459 28.738 -0.122 0.000 0.911 237 Q HN 0.524 nan 8.270 nan 0.000 0.438 238 I N 0.299 120.710 120.570 -0.264 0.000 2.233 238 I HA -0.196 3.971 4.170 -0.006 0.000 0.243 238 I C 2.105 178.171 176.117 -0.086 0.000 1.093 238 I CA 1.413 62.610 61.300 -0.172 0.000 1.380 238 I CB -1.388 36.438 38.000 -0.291 0.000 1.067 238 I HN 0.178 nan 8.210 nan 0.000 0.413 239 T N 1.641 116.113 114.554 -0.136 0.000 2.699 239 T HA -0.169 4.177 4.350 -0.006 0.000 0.268 239 T C 1.970 176.662 174.700 -0.014 0.000 1.036 239 T CA 1.669 63.730 62.100 -0.066 0.000 1.147 239 T CB -0.326 68.475 68.868 -0.113 0.000 0.862 239 T HN 0.462 nan 8.240 nan 0.000 0.446 240 A N 0.734 123.538 122.820 -0.026 0.000 2.067 240 A HA 0.105 4.421 4.320 -0.006 0.000 0.219 240 A C 2.144 179.753 177.584 0.041 0.000 1.158 240 A CA 0.951 52.991 52.037 0.006 0.000 0.661 240 A CB -0.606 18.391 19.000 -0.005 0.000 0.801 240 A HN 0.522 nan 8.150 nan 0.000 0.452 241 L N -0.930 120.324 121.223 0.051 0.000 2.446 241 L HA 0.075 4.412 4.340 -0.006 0.000 0.219 241 L C 2.000 178.931 176.870 0.102 0.000 1.116 241 L CA 0.100 54.995 54.840 0.092 0.000 0.844 241 L CB -0.273 41.851 42.059 0.109 0.000 0.970 241 L HN 0.315 nan 8.230 nan 0.000 0.457 242 L N 0.180 121.457 121.223 0.090 0.000 2.275 242 L HA -0.103 4.233 4.340 -0.006 0.000 0.215 242 L C -0.373 176.548 176.870 0.085 0.000 1.119 242 L CA 0.812 55.711 54.840 0.098 0.000 0.790 242 L CB -1.507 40.624 42.059 0.120 0.000 0.919 242 L HN 0.220 nan 8.230 nan 0.000 0.443 243 P HA -0.169 nan 4.420 nan 0.000 0.219 243 P C 1.799 179.157 177.300 0.096 0.000 1.146 243 P CA 1.218 64.366 63.100 0.080 0.000 0.808 243 P CB 0.108 31.856 31.700 0.081 0.000 0.779 244 L N -1.711 119.580 121.223 0.113 0.000 2.093 244 L HA -0.154 4.183 4.340 -0.006 0.000 0.208 244 L C 2.276 179.190 176.870 0.074 0.000 1.085 244 L CA 0.979 55.885 54.840 0.110 0.000 0.755 244 L CB -0.947 41.191 42.059 0.130 0.000 0.904 244 L HN -0.006 nan 8.230 nan 0.000 0.435 245 L N -0.746 120.529 121.223 0.088 0.000 2.056 245 L HA -0.171 4.165 4.340 -0.006 0.000 0.207 245 L C 2.451 179.397 176.870 0.127 0.000 1.078 245 L CA 2.006 56.913 54.840 0.111 0.000 0.749 245 L CB -0.751 41.358 42.059 0.083 0.000 0.901 245 L HN 0.151 nan 8.230 nan 0.000 0.433 246 T N -0.851 113.740 114.554 0.060 0.000 2.708 246 T HA -0.220 4.126 4.350 -0.006 0.000 0.266 246 T C 1.734 176.476 174.700 0.071 0.000 1.037 246 T CA 1.577 63.699 62.100 0.036 0.000 1.146 246 T CB -0.163 68.707 68.868 0.004 0.000 0.865 246 T HN 0.333 nan 8.240 nan 0.000 0.435 247 E N 1.478 121.716 120.200 0.064 0.000 2.058 247 E HA -0.136 4.211 4.350 -0.006 0.000 0.194 247 E C 2.140 178.745 176.600 0.007 0.000 0.997 247 E CA 1.220 57.649 56.400 0.048 0.000 0.801 247 E CB -0.347 29.393 29.700 0.068 0.000 0.746 247 E HN 0.458 nan 8.360 nan 0.000 0.450 248 N N -1.315 117.382 118.700 -0.006 0.000 2.188 248 N HA -0.172 4.564 4.740 -0.006 0.000 0.184 248 N C 1.607 177.069 175.510 -0.079 0.000 1.018 248 N CA 0.946 53.949 53.050 -0.078 0.000 0.858 248 N CB -0.121 38.307 38.487 -0.097 0.000 0.989 248 N HN 0.207 nan 8.380 nan 0.000 0.426 249 Y N 1.883 122.137 120.300 -0.076 0.000 2.128 249 Y HA -0.168 4.379 4.550 -0.005 0.000 0.284 249 Y C 2.182 178.037 175.900 -0.075 0.000 1.154 249 Y CA 1.386 59.440 58.100 -0.077 0.000 1.149 249 Y CB -0.396 38.010 38.460 -0.090 0.000 0.976 249 Y HN 0.104 nan 8.280 nan 0.000 0.505 250 D N -0.182 120.255 120.400 0.062 0.000 2.228 250 D HA -0.151 4.486 4.640 -0.006 0.000 0.203 250 D C 1.390 177.682 176.300 -0.012 0.000 0.988 250 D CA 1.365 55.372 54.000 0.012 0.000 0.864 250 D CB -0.163 40.645 40.800 0.014 0.000 0.928 250 D HN 0.355 nan 8.370 nan 0.000 0.469 251 L N -0.135 121.066 121.223 -0.038 0.000 2.769 251 L HA 0.151 4.488 4.340 -0.006 0.000 0.240 251 L C 1.341 178.163 176.870 -0.080 0.000 1.163 251 L CA -0.141 54.670 54.840 -0.049 0.000 0.962 251 L CB 0.244 42.271 42.059 -0.053 0.000 1.258 251 L HN -0.034 nan 8.230 nan 0.000 0.513 252 S N -1.964 113.667 115.700 -0.115 0.000 3.799 252 S HA 0.075 4.542 4.470 -0.006 0.000 0.170 252 S C 1.154 175.680 174.600 -0.123 0.000 0.840 252 S CA -0.072 58.043 58.200 -0.142 0.000 1.025 252 S CB -0.007 63.050 63.200 -0.239 0.000 1.455 252 S HN 0.154 nan 8.310 nan 0.000 0.804 253 N N 2.386 120.967 118.700 -0.197 0.000 2.244 253 N HA 0.033 4.770 4.740 -0.006 0.000 0.183 253 N C 0.216 175.704 175.510 -0.036 0.000 1.016 253 N CA 1.371 54.349 53.050 -0.119 0.000 0.866 253 N CB -0.099 38.294 38.487 -0.156 0.000 0.980 253 N HN 0.455 nan 8.380 nan 0.000 0.430 254 D N 0.279 120.666 120.400 -0.022 0.000 2.342 254 D HA 0.070 4.707 4.640 -0.006 0.000 0.221 254 D C -0.372 175.923 176.300 -0.007 0.000 1.101 254 D CA 0.096 54.090 54.000 -0.009 0.000 0.837 254 D CB 0.357 41.151 40.800 -0.010 0.000 0.938 254 D HN -0.011 nan 8.370 nan 0.000 0.508 255 V N 2.163 122.075 119.914 -0.003 0.000 2.521 255 V HA -0.066 4.051 4.120 -0.006 0.000 0.286 255 V C 1.706 177.823 176.094 0.039 0.000 1.034 255 V CA -0.274 62.040 62.300 0.024 0.000 1.045 255 V CB 1.410 33.257 31.823 0.040 0.000 0.974 255 V HN 0.031 nan 8.190 nan 0.000 0.480 256 L N 5.789 127.041 121.223 0.049 0.000 1.990 256 L HA -0.213 4.124 4.340 -0.006 0.000 0.213 256 L C 2.005 178.908 176.870 0.056 0.000 1.072 256 L CA 2.435 57.303 54.840 0.046 0.000 0.755 256 L CB -1.002 41.090 42.059 0.054 0.000 0.889 256 L HN 0.795 nan 8.230 nan 0.000 0.432 257 Y N -0.026 120.271 120.300 -0.005 0.000 2.128 257 Y HA -0.294 4.252 4.550 -0.007 0.000 0.284 257 Y C 2.403 178.300 175.900 -0.005 0.000 1.154 257 Y CA 2.578 60.676 58.100 -0.004 0.000 1.149 257 Y CB -0.826 37.630 38.460 -0.006 0.000 0.976 257 Y HN 0.271 nan 8.280 nan 0.000 0.505 258 T N 0.900 115.433 114.554 -0.036 0.000 2.708 258 T HA -0.218 4.129 4.350 -0.006 0.000 0.266 258 T C 2.146 176.757 174.700 -0.148 0.000 1.037 258 T CA 1.615 63.644 62.100 -0.119 0.000 1.146 258 T CB -0.920 67.949 68.868 0.002 0.000 0.865 258 T HN 0.516 nan 8.240 nan 0.000 0.435 259 A N 1.464 124.235 122.820 -0.082 0.000 1.908 259 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 259 A C 2.311 179.841 177.584 -0.091 0.000 1.181 259 A CA 1.766 53.767 52.037 -0.060 0.000 0.627 259 A CB -0.704 18.280 19.000 -0.026 0.000 0.818 259 A HN 0.580 nan 8.150 nan 0.000 0.445 260 Q N -0.820 118.900 119.800 -0.134 0.000 2.046 260 Q HA -0.137 4.199 4.340 -0.006 0.000 0.200 260 Q C 2.046 177.936 176.000 -0.182 0.000 0.975 260 Q CA 1.331 57.051 55.803 -0.138 0.000 0.836 260 Q CB -0.141 28.522 28.738 -0.125 0.000 0.896 260 Q HN 0.397 nan 8.270 nan 0.000 0.428 261 K N 0.573 120.783 120.400 -0.317 0.000 2.062 261 K HA -0.035 4.282 4.320 -0.006 0.000 0.205 261 K C 1.906 178.419 176.600 -0.144 0.000 1.051 261 K CA 1.172 57.295 56.287 -0.272 0.000 0.941 261 K CB 0.010 32.250 32.500 -0.433 0.000 0.719 261 K HN 0.160 nan 8.250 nan 0.000 0.440 262 R N -1.003 119.422 120.500 -0.124 0.000 2.265 262 R HA 0.096 4.433 4.340 -0.006 0.000 0.194 262 R C 1.856 178.143 176.300 -0.022 0.000 0.931 262 R CA 0.642 56.712 56.100 -0.050 0.000 1.032 262 R CB 0.424 30.705 30.300 -0.033 0.000 0.980 262 R HN 0.171 nan 8.270 nan 0.000 0.497 263 G N -0.631 108.149 108.800 -0.035 0.000 2.944 263 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.220 263 G HA3 -0.038 3.919 3.960 -0.006 0.000 0.220 263 G C 1.123 176.010 174.900 -0.021 0.000 1.100 263 G CA -0.179 44.917 45.100 -0.006 0.000 0.780 263 G HN 0.053 nan 8.290 nan 0.000 0.539 264 S N 0.361 116.034 115.700 -0.044 0.000 2.368 264 S HA -0.152 4.315 4.470 -0.006 0.000 0.225 264 S C 2.387 176.956 174.600 -0.051 0.000 1.030 264 S CA 1.246 59.418 58.200 -0.046 0.000 0.999 264 S CB -0.307 62.860 63.200 -0.054 0.000 0.844 264 S HN 0.190 nan 8.310 nan 0.000 0.459 265 V N 1.689 121.563 119.914 -0.067 0.000 2.469 265 V HA -0.116 4.000 4.120 -0.006 0.000 0.251 265 V C 1.991 178.029 176.094 -0.094 0.000 1.064 265 V CA 1.531 63.775 62.300 -0.094 0.000 1.066 265 V CB -0.317 31.424 31.823 -0.137 0.000 0.667 265 V HN 0.409 nan 8.190 nan 0.000 0.461 266 L N -0.453 120.731 121.223 -0.066 0.000 2.068 266 L HA 0.036 4.373 4.340 -0.006 0.000 0.204 266 L C 2.172 179.038 176.870 -0.006 0.000 1.076 266 L CA 2.229 57.047 54.840 -0.036 0.000 0.753 266 L CB -0.962 41.121 42.059 0.041 0.000 0.910 266 L HN 0.376 nan 8.230 nan 0.000 0.439 267 L N 0.170 121.391 121.223 -0.003 0.000 2.042 267 L HA -0.223 4.114 4.340 -0.006 0.000 0.210 267 L C 2.247 179.101 176.870 -0.025 0.000 1.076 267 L CA 2.071 56.907 54.840 -0.007 0.000 0.749 267 L CB -1.076 40.974 42.059 -0.015 0.000 0.893 267 L HN 0.503 nan 8.230 nan 0.000 0.432 268 N N -0.371 118.308 118.700 -0.036 0.000 2.084 268 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 268 N C 1.826 177.314 175.510 -0.037 0.000 1.030 268 N CA 1.613 54.639 53.050 -0.041 0.000 0.849 268 N CB -0.265 38.194 38.487 -0.048 0.000 1.012 268 N HN 0.461 nan 8.380 nan 0.000 0.423 269 A N 0.247 123.040 122.820 -0.045 0.000 1.933 269 A HA -0.124 4.192 4.320 -0.006 0.000 0.218 269 A C 2.266 179.843 177.584 -0.011 0.000 1.175 269 A CA 1.381 53.392 52.037 -0.042 0.000 0.628 269 A CB -0.536 18.421 19.000 -0.071 0.000 0.814 269 A HN 0.405 nan 8.150 nan 0.000 0.444 270 M N -0.767 118.834 119.600 0.002 0.000 2.099 270 M HA -0.047 4.430 4.480 -0.006 0.000 0.262 270 M C 2.102 178.410 176.300 0.013 0.000 1.067 270 M CA 1.283 56.597 55.300 0.023 0.000 1.124 270 M CB -0.416 32.204 32.600 0.034 0.000 1.353 270 M HN 0.367 nan 8.290 nan 0.000 0.410 271 L N -0.209 121.007 121.223 -0.012 0.000 2.056 271 L HA -0.225 4.111 4.340 -0.006 0.000 0.207 271 L C 1.861 178.743 176.870 0.019 0.000 1.078 271 L CA 0.980 55.807 54.840 -0.021 0.000 0.749 271 L CB -0.901 41.123 42.059 -0.059 0.000 0.901 271 L HN 0.278 nan 8.230 nan 0.000 0.433 272 D N 0.195 120.601 120.400 0.010 0.000 2.218 272 D HA -0.121 4.515 4.640 -0.006 0.000 0.204 272 D C 2.096 178.415 176.300 0.031 0.000 0.976 272 D CA 1.345 55.358 54.000 0.021 0.000 0.853 272 D CB -0.215 40.581 40.800 -0.005 0.000 0.939 272 D HN 0.357 nan 8.370 nan 0.000 0.481 273 G N 0.269 109.087 108.800 0.030 0.000 2.408 273 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.215 273 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.215 273 G C 1.576 176.512 174.900 0.060 0.000 1.156 273 G CA 0.160 45.281 45.100 0.036 0.000 0.793 273 G HN 0.285 nan 8.290 nan 0.000 0.535 274 V N 0.205 120.172 119.914 0.087 0.000 3.461 274 V HA 0.235 4.351 4.120 -0.006 0.000 0.267 274 V C 1.089 177.320 176.094 0.228 0.000 1.186 274 V CA 0.380 62.763 62.300 0.139 0.000 1.154 274 V CB -0.437 31.476 31.823 0.151 0.000 0.802 274 V HN 0.177 nan 8.190 nan 0.000 0.474 275 K N 1.350 121.874 120.400 0.207 0.000 2.237 275 K HA 0.281 4.598 4.320 -0.006 0.000 0.270 275 K C -2.334 174.283 176.600 0.030 0.000 1.015 275 K CA -1.559 54.854 56.287 0.211 0.000 0.949 275 K CB 0.523 33.130 32.500 0.177 0.000 0.976 275 K HN 0.147 nan 8.250 nan 0.000 0.472 276 P HA -0.062 nan 4.420 nan 0.000 0.270 276 P C -0.758 176.516 177.300 -0.043 0.000 1.223 276 P CA 0.253 63.300 63.100 -0.088 0.000 0.785 276 P CB 0.400 32.014 31.700 -0.144 0.000 0.923 277 E N -2.969 117.205 120.200 -0.043 0.000 2.971 277 E HA -0.246 4.101 4.350 -0.006 0.000 0.278 277 E C 0.122 176.705 176.600 -0.029 0.000 1.009 277 E CA 1.048 57.428 56.400 -0.034 0.000 0.862 277 E CB -2.414 27.268 29.700 -0.029 0.000 1.436 277 E HN 0.598 nan 8.360 nan 0.000 0.434 278 A N 0.858 123.663 122.820 -0.026 0.000 2.386 278 A HA 0.438 4.755 4.320 -0.006 0.000 0.248 278 A C 0.500 178.058 177.584 -0.043 0.000 1.082 278 A CA 0.577 52.600 52.037 -0.024 0.000 0.789 278 A CB 0.980 19.974 19.000 -0.009 0.000 1.025 278 A HN 0.279 nan 8.150 nan 0.000 0.490 279 S N 2.255 117.920 115.700 -0.058 0.000 2.605 279 S HA 0.667 5.134 4.470 -0.006 0.000 0.308 279 S C -2.474 172.049 174.600 -0.128 0.000 1.113 279 S CA -1.274 56.872 58.200 -0.089 0.000 1.049 279 S CB 1.057 64.204 63.200 -0.088 0.000 1.001 279 S HN 0.666 nan 8.310 nan 0.000 0.480 280 P HA 0.283 nan 4.420 nan 0.000 0.278 280 P C -0.904 176.341 177.300 -0.092 0.000 1.266 280 P CA -0.746 62.254 63.100 -0.166 0.000 0.807 280 P CB 0.486 32.022 31.700 -0.273 0.000 1.094 281 N N 0.888 119.544 118.700 -0.073 0.000 2.448 281 N HA 0.224 4.961 4.740 -0.006 0.000 0.250 281 N C -0.771 174.726 175.510 -0.022 0.000 1.136 281 N CA -0.038 52.986 53.050 -0.042 0.000 0.953 281 N CB -0.740 37.723 38.487 -0.040 0.000 1.251 281 N HN 0.264 nan 8.380 nan 0.000 0.502 282 V N 1.716 121.631 119.914 0.000 0.000 3.049 282 V HA 0.569 4.685 4.120 -0.006 0.000 0.309 282 V C 0.829 176.956 176.094 0.056 0.000 1.148 282 V CA -0.976 61.348 62.300 0.040 0.000 0.990 282 V CB 2.058 33.925 31.823 0.075 0.000 1.039 282 V HN 0.218 nan 8.190 nan 0.000 0.430 283 R N 0.808 121.356 120.500 0.080 0.000 2.200 283 R HA 0.173 4.510 4.340 -0.006 0.000 0.208 283 R C -0.304 176.070 176.300 0.124 0.000 1.033 283 R CA 0.774 56.908 56.100 0.056 0.000 1.000 283 R CB 0.010 30.334 30.300 0.041 0.000 0.906 283 R HN 0.844 nan 8.270 nan 0.000 0.462 284 W N 0.707 121.989 121.300 -0.030 0.000 2.802 284 W HA 0.352 5.009 4.660 -0.005 0.000 0.331 284 W C -1.768 174.783 176.519 0.052 0.000 1.021 284 W CA -2.229 55.104 57.345 -0.020 0.000 1.259 284 W CB 0.543 30.010 29.460 0.011 0.000 1.323 284 W HN -0.211 nan 8.180 nan 0.000 0.432 285 L N 8.091 129.516 121.223 0.336 0.000 2.280 285 L HA 0.578 4.914 4.340 -0.006 0.000 0.287 285 L C -1.521 175.438 176.870 0.148 0.000 1.023 285 L CA -0.672 54.274 54.840 0.177 0.000 0.819 285 L CB 1.051 43.206 42.059 0.159 0.000 1.212 285 L HN 0.316 nan 8.230 nan 0.000 0.420 286 L N 6.506 127.697 121.223 -0.054 0.000 2.298 286 L HA 0.588 4.925 4.340 -0.006 0.000 0.284 286 L C -1.416 175.459 176.870 0.008 0.000 1.013 286 L CA -0.204 54.592 54.840 -0.073 0.000 0.824 286 L CB 1.241 43.059 42.059 -0.402 0.000 1.221 286 L HN 0.551 nan 8.230 nan 0.000 0.418 287 L N 6.112 127.385 121.223 0.084 0.000 2.313 287 L HA 0.633 4.969 4.340 -0.006 0.000 0.283 287 L C -0.837 176.032 176.870 -0.003 0.000 1.013 287 L CA -0.913 54.004 54.840 0.129 0.000 0.816 287 L CB 1.892 44.111 42.059 0.266 0.000 1.236 287 L HN 0.286 nan 8.230 nan 0.000 0.419 288 V N 2.854 122.693 119.914 -0.124 0.000 2.350 288 V HA 0.821 4.937 4.120 -0.006 0.000 0.285 288 V C 0.188 175.951 176.094 -0.552 0.000 1.014 288 V CA -0.103 62.047 62.300 -0.249 0.000 0.831 288 V CB 1.009 32.718 31.823 -0.190 0.000 1.000 288 V HN 1.004 nan 8.190 nan 0.000 0.433 289 A N 4.178 126.618 122.820 -0.633 0.000 4.504 289 A HA 0.819 5.136 4.320 -0.006 0.000 0.202 289 A C -0.761 176.332 177.584 -0.819 0.000 0.770 289 A CA -0.465 50.949 52.037 -1.037 0.000 0.714 289 A CB 1.164 19.434 19.000 -1.217 0.000 1.741 289 A HN 0.709 nan 8.150 nan 0.000 0.888 290 H N -0.029 118.955 119.070 -0.142 0.000 2.737 290 H HA 0.299 4.852 4.556 -0.005 0.000 0.358 290 H C -0.025 175.328 175.328 0.042 0.000 1.187 290 H CA 0.224 56.253 56.048 -0.032 0.000 1.221 290 H CB 1.064 30.817 29.762 -0.014 0.000 1.799 290 H HN 0.763 nan 8.280 nan 0.000 0.568 291 D N -0.203 120.322 120.400 0.209 0.000 2.123 291 D HA -0.208 4.429 4.640 -0.006 0.000 0.196 291 D C 1.661 178.124 176.300 0.271 0.000 0.992 291 D CA 2.200 56.321 54.000 0.202 0.000 0.833 291 D CB -0.927 39.985 40.800 0.186 0.000 0.954 291 D HN 0.634 nan 8.370 nan 0.000 0.455 292 T N -1.553 113.160 114.554 0.265 0.000 2.759 292 T HA -0.230 4.117 4.350 -0.006 0.000 0.269 292 T C 1.700 176.505 174.700 0.174 0.000 1.042 292 T CA 1.670 63.889 62.100 0.197 0.000 1.140 292 T CB -0.917 67.999 68.868 0.080 0.000 0.864 292 T HN 0.249 nan 8.240 nan 0.000 0.455 293 N N 1.305 120.119 118.700 0.190 0.000 2.106 293 N HA 0.124 4.860 4.740 -0.006 0.000 0.188 293 N C 1.888 177.496 175.510 0.164 0.000 1.029 293 N CA 1.263 54.424 53.050 0.185 0.000 0.848 293 N CB -0.413 38.205 38.487 0.219 0.000 1.007 293 N HN 0.343 nan 8.380 nan 0.000 0.423 294 I N 0.997 121.667 120.570 0.167 0.000 2.179 294 I HA -0.283 3.884 4.170 -0.006 0.000 0.242 294 I C 2.411 178.620 176.117 0.154 0.000 1.088 294 I CA 0.943 62.353 61.300 0.184 0.000 1.357 294 I CB -0.363 37.771 38.000 0.224 0.000 1.051 294 I HN 0.183 nan 8.210 nan 0.000 0.409 295 A N 0.651 123.556 122.820 0.140 0.000 1.883 295 A HA -0.263 4.054 4.320 -0.006 0.000 0.217 295 A C 2.365 179.981 177.584 0.054 0.000 1.186 295 A CA 1.944 54.035 52.037 0.091 0.000 0.624 295 A CB -0.644 18.521 19.000 0.274 0.000 0.822 295 A HN 0.355 nan 8.150 nan 0.000 0.444 296 M N -0.868 118.777 119.600 0.075 0.000 2.117 296 M HA -0.129 4.347 4.480 -0.006 0.000 0.262 296 M C 2.151 178.474 176.300 0.039 0.000 1.065 296 M CA 1.423 56.748 55.300 0.041 0.000 1.114 296 M CB -0.512 32.111 32.600 0.038 0.000 1.361 296 M HN 0.268 nan 8.290 nan 0.000 0.408 297 V N 1.120 121.076 119.914 0.069 0.000 2.261 297 V HA -0.287 3.829 4.120 -0.006 0.000 0.246 297 V C 2.377 178.518 176.094 0.080 0.000 1.047 297 V CA 2.402 64.747 62.300 0.074 0.000 1.015 297 V CB -0.916 30.971 31.823 0.108 0.000 0.642 297 V HN 0.539 nan 8.190 nan 0.000 0.446 298 R N 0.444 121.007 120.500 0.105 0.000 2.152 298 R HA -0.101 4.236 4.340 -0.006 0.000 0.232 298 R C 1.903 178.224 176.300 0.036 0.000 1.117 298 R CA 1.941 58.115 56.100 0.124 0.000 0.981 298 R CB -1.660 28.666 30.300 0.043 0.000 0.870 298 R HN 0.390 nan 8.270 nan 0.000 0.451 299 T N 1.076 115.622 114.554 -0.013 0.000 2.857 299 T HA 0.149 4.495 4.350 -0.006 0.000 0.266 299 T C 1.625 176.333 174.700 0.013 0.000 1.048 299 T CA 1.117 63.206 62.100 -0.018 0.000 1.139 299 T CB -0.130 68.722 68.868 -0.028 0.000 0.874 299 T HN 0.113 nan 8.240 nan 0.000 0.455 300 L N 0.404 121.635 121.223 0.013 0.000 2.141 300 L HA 0.011 4.348 4.340 -0.006 0.000 0.209 300 L C 2.456 179.330 176.870 0.006 0.000 1.094 300 L CA 1.138 55.982 54.840 0.006 0.000 0.763 300 L CB -0.504 41.551 42.059 -0.006 0.000 0.908 300 L HN 0.309 nan 8.230 nan 0.000 0.437 301 M N -0.910 118.700 119.600 0.017 0.000 2.557 301 M HA -0.115 4.361 4.480 -0.006 0.000 0.259 301 M C 0.612 176.952 176.300 0.066 0.000 1.086 301 M CA 0.608 55.895 55.300 -0.022 0.000 1.096 301 M CB -0.413 32.176 32.600 -0.017 0.000 1.424 301 M HN 0.328 nan 8.290 nan 0.000 0.488 302 N N 1.004 119.771 118.700 0.111 0.000 2.714 302 N HA -0.217 4.520 4.740 -0.006 0.000 0.252 302 N C -1.208 174.494 175.510 0.319 0.000 1.014 302 N CA -0.128 53.019 53.050 0.162 0.000 0.735 302 N CB -0.515 38.063 38.487 0.152 0.000 0.924 302 N HN 0.198 nan 8.380 nan 0.000 0.540 303 F N 1.605 121.616 119.950 0.101 0.000 2.347 303 F HA 0.485 5.008 4.527 -0.006 0.000 0.366 303 F C -0.306 175.517 175.800 0.037 0.000 1.107 303 F CA -1.187 56.948 58.000 0.224 0.000 1.058 303 F CB 1.250 40.410 39.000 0.267 0.000 1.236 303 F HN -0.028 nan 8.300 nan 0.000 0.456 304 S N 6.599 122.387 115.700 0.147 0.000 2.451 304 S HA 0.753 5.220 4.470 -0.006 0.000 0.301 304 S C -1.240 173.279 174.600 -0.134 0.000 1.116 304 S CA -0.336 57.729 58.200 -0.224 0.000 1.093 304 S CB 0.428 63.581 63.200 -0.078 0.000 1.017 304 S HN 0.625 nan 8.310 nan 0.000 0.482 305 W N 3.001 124.138 121.300 -0.272 0.000 2.962 305 W HA 0.718 5.374 4.660 -0.006 0.000 0.341 305 W C -1.125 175.344 176.519 -0.083 0.000 1.155 305 W CA -0.976 56.266 57.345 -0.171 0.000 1.165 305 W CB 0.823 30.110 29.460 -0.288 0.000 1.435 305 W HN 0.561 nan 8.180 nan 0.000 0.546 306 Q N 2.490 122.490 119.800 0.334 0.000 2.374 306 Q HA 0.429 4.765 4.340 -0.006 0.000 0.250 306 Q C -1.658 174.518 176.000 0.293 0.000 0.918 306 Q CA -0.450 55.519 55.803 0.276 0.000 0.778 306 Q CB 1.297 30.122 28.738 0.144 0.000 1.328 306 Q HN 0.735 nan 8.270 nan 0.000 0.445 307 L N 4.575 126.017 121.223 0.366 0.000 2.375 307 L HA 0.561 4.898 4.340 -0.006 0.000 0.271 307 L C -2.037 174.975 176.870 0.237 0.000 1.107 307 L CA -2.209 52.814 54.840 0.306 0.000 0.806 307 L CB 0.629 42.919 42.059 0.385 0.000 1.146 307 L HN 0.495 nan 8.230 nan 0.000 0.447 308 P HA 0.081 nan 4.420 nan 0.000 0.268 308 P C 0.754 178.015 177.300 -0.065 0.000 1.204 308 P CA 0.512 63.637 63.100 0.042 0.000 0.768 308 P CB 0.826 32.540 31.700 0.024 0.000 0.842 309 G N 0.580 109.309 108.800 -0.117 0.000 2.199 309 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.254 309 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.254 309 G C -0.309 174.354 174.900 -0.394 0.000 0.982 309 G CA -0.125 44.800 45.100 -0.292 0.000 0.632 309 G HN 0.451 nan 8.290 nan 0.000 0.529 310 Y N 0.827 121.162 120.300 0.058 0.000 2.598 310 Y HA 0.717 5.264 4.550 -0.005 0.000 0.340 310 Y C 0.783 176.721 175.900 0.063 0.000 1.038 310 Y CA -0.798 57.344 58.100 0.070 0.000 1.100 310 Y CB 1.736 40.269 38.460 0.121 0.000 1.281 310 Y HN 0.416 nan 8.280 nan 0.000 0.488 311 S N 0.725 116.572 115.700 0.245 0.000 2.730 311 S HA 0.521 4.987 4.470 -0.006 0.000 0.284 311 S C -0.162 174.488 174.600 0.083 0.000 1.153 311 S CA -1.060 57.215 58.200 0.125 0.000 0.995 311 S CB 1.077 64.327 63.200 0.083 0.000 1.058 311 S HN 0.707 nan 8.310 nan 0.000 0.552 312 R N -0.378 120.129 120.500 0.013 0.000 2.585 312 R HA 0.356 4.693 4.340 -0.006 0.000 0.275 312 R C 1.412 177.581 176.300 -0.219 0.000 1.018 312 R CA 1.306 57.360 56.100 -0.076 0.000 1.072 312 R CB -0.673 29.580 30.300 -0.078 0.000 0.953 312 R HN 1.380 nan 8.270 nan 0.000 0.419 313 G N 2.890 111.395 108.800 -0.493 0.000 2.196 313 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.268 313 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.268 313 G C 0.163 174.762 174.900 -0.502 0.000 0.975 313 G CA 0.457 45.018 45.100 -0.897 0.000 0.648 313 G HN 0.803 nan 8.290 nan 0.000 0.538 314 N N 0.363 118.976 118.700 -0.144 0.000 2.458 314 N HA 0.246 4.983 4.740 -0.006 0.000 0.258 314 N C 0.181 175.692 175.510 0.001 0.000 1.219 314 N CA 0.217 53.195 53.050 -0.119 0.000 0.902 314 N CB 0.120 38.571 38.487 -0.060 0.000 1.076 314 N HN 0.321 nan 8.380 nan 0.000 0.455 315 I N 5.255 125.763 120.570 -0.102 0.000 2.503 315 I HA 0.256 4.422 4.170 -0.006 0.000 0.277 315 I C -2.167 173.960 176.117 0.016 0.000 1.078 315 I CA -1.941 59.416 61.300 0.094 0.000 1.184 315 I CB 1.449 39.474 38.000 0.040 0.000 1.353 315 I HN 0.313 nan 8.210 nan 0.000 0.490 316 P HA 0.133 nan 4.420 nan 0.000 0.272 316 P C -2.425 174.882 177.300 0.012 0.000 1.240 316 P CA -1.169 61.871 63.100 -0.099 0.000 0.791 316 P CB -0.256 31.313 31.700 -0.218 0.000 0.978 317 P HA -0.031 nan 4.420 nan 0.000 0.265 317 P C 0.805 178.123 177.300 0.030 0.000 1.193 317 P CA 0.980 64.116 63.100 0.060 0.000 0.765 317 P CB 0.032 31.794 31.700 0.104 0.000 0.823 318 G N 1.903 110.706 108.800 0.004 0.000 2.166 318 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.260 318 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.260 318 G C 0.405 175.266 174.900 -0.066 0.000 0.986 318 G CA 0.539 45.621 45.100 -0.030 0.000 0.683 318 G HN 0.883 nan 8.290 nan 0.000 0.527 319 S N -0.641 115.012 115.700 -0.079 0.000 2.634 319 S HA 0.803 5.270 4.470 -0.006 0.000 0.261 319 S C 0.222 174.707 174.600 -0.192 0.000 1.271 319 S CA 0.695 58.760 58.200 -0.225 0.000 0.985 319 S CB 2.001 65.064 63.200 -0.227 0.000 0.968 319 S HN 2.063 nan 8.310 nan 0.000 0.568 320 S N 0.038 115.502 115.700 -0.393 0.000 2.537 320 S HA 0.500 4.966 4.470 -0.006 0.000 0.271 320 S C -1.202 173.287 174.600 -0.184 0.000 1.148 320 S CA -1.020 57.082 58.200 -0.163 0.000 0.868 320 S CB 0.680 63.837 63.200 -0.071 0.000 1.115 320 S HN 0.830 nan 8.310 nan 0.000 0.461 321 L N 2.677 123.947 121.223 0.077 0.000 2.275 321 L HA 0.719 5.056 4.340 -0.006 0.000 0.288 321 L C -1.173 175.674 176.870 -0.038 0.000 1.046 321 L CA -0.667 54.247 54.840 0.123 0.000 0.805 321 L CB 1.304 43.513 42.059 0.249 0.000 1.193 321 L HN 0.708 nan 8.230 nan 0.000 0.426 322 V N 5.860 125.626 119.914 -0.247 0.000 2.604 322 V HA 0.467 4.583 4.120 -0.006 0.000 0.305 322 V C -0.232 175.706 176.094 -0.260 0.000 1.043 322 V CA -0.612 61.481 62.300 -0.346 0.000 0.888 322 V CB 2.146 33.515 31.823 -0.757 0.000 0.995 322 V HN 0.537 nan 8.190 nan 0.000 0.429 323 L N 4.062 125.231 121.223 -0.090 0.000 2.349 323 L HA 0.633 4.970 4.340 -0.006 0.000 0.278 323 L C -0.373 176.521 176.870 0.040 0.000 0.996 323 L CA -0.404 54.432 54.840 -0.005 0.000 0.825 323 L CB 1.876 43.939 42.059 0.006 0.000 1.243 323 L HN 0.628 nan 8.230 nan 0.000 0.412 324 E N 3.098 123.381 120.200 0.137 0.000 2.176 324 E HA 0.367 4.714 4.350 -0.006 0.000 0.267 324 E C -0.873 175.841 176.600 0.189 0.000 0.893 324 E CA -0.784 55.675 56.400 0.099 0.000 0.761 324 E CB 2.811 32.654 29.700 0.237 0.000 1.133 324 E HN 0.360 nan 8.360 nan 0.000 0.409 325 R N 3.557 124.101 120.500 0.074 0.000 2.221 325 R HA 0.279 4.615 4.340 -0.006 0.000 0.327 325 R C -1.289 175.049 176.300 0.063 0.000 1.033 325 R CA -0.266 55.949 56.100 0.190 0.000 0.887 325 R CB 0.596 30.972 30.300 0.126 0.000 1.057 325 R HN 0.453 nan 8.270 nan 0.000 0.455 326 W N 2.826 124.256 121.300 0.217 0.000 2.655 326 W HA 0.488 5.144 4.660 -0.005 0.000 0.358 326 W C -0.125 176.592 176.519 0.330 0.000 1.100 326 W CA -0.794 56.698 57.345 0.245 0.000 1.195 326 W CB 1.351 30.950 29.460 0.231 0.000 1.403 326 W HN 0.346 nan 8.180 nan 0.000 0.589 327 R N 1.946 122.835 120.500 0.649 0.000 2.514 327 R HA 0.139 4.476 4.340 -0.006 0.000 0.296 327 R C -0.890 175.700 176.300 0.483 0.000 1.012 327 R CA -0.616 55.776 56.100 0.487 0.000 0.897 327 R CB 1.160 31.602 30.300 0.236 0.000 1.184 327 R HN 0.448 nan 8.270 nan 0.000 0.440 328 D N 3.197 123.833 120.400 0.392 0.000 2.458 328 D HA 0.020 4.657 4.640 -0.006 0.000 0.243 328 D C 0.580 176.781 176.300 -0.164 0.000 1.146 328 D CA 0.411 54.282 54.000 -0.215 0.000 0.877 328 D CB 1.665 42.380 40.800 -0.142 0.000 1.176 328 D HN 0.703 nan 8.370 nan 0.000 0.461 329 A N 4.916 127.553 122.820 -0.305 0.000 2.066 329 A HA -0.104 4.213 4.320 -0.006 0.000 0.218 329 A C 2.019 179.520 177.584 -0.139 0.000 1.157 329 A CA 0.972 52.913 52.037 -0.160 0.000 0.670 329 A CB 0.054 18.957 19.000 -0.162 0.000 0.804 329 A HN 0.616 nan 8.150 nan 0.000 0.453 330 K N -0.049 120.237 120.400 -0.190 0.000 2.017 330 K HA -0.059 4.257 4.320 -0.006 0.000 0.207 330 K C 2.398 178.958 176.600 -0.066 0.000 1.035 330 K CA 1.479 57.694 56.287 -0.122 0.000 0.947 330 K CB -0.161 32.257 32.500 -0.137 0.000 0.749 330 K HN 0.564 nan 8.250 nan 0.000 0.443 331 S N -0.804 114.867 115.700 -0.049 0.000 2.470 331 S HA 0.081 4.548 4.470 -0.006 0.000 0.225 331 S C 1.489 176.101 174.600 0.019 0.000 1.006 331 S CA 0.618 58.820 58.200 0.003 0.000 0.934 331 S CB 0.399 63.627 63.200 0.046 0.000 0.778 331 S HN 0.530 nan 8.310 nan 0.000 0.517 332 G N 0.989 109.802 108.800 0.022 0.000 2.162 332 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.260 332 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.260 332 G C -0.164 174.776 174.900 0.067 0.000 0.976 332 G CA 0.336 45.459 45.100 0.038 0.000 0.655 332 G HN 0.610 nan 8.290 nan 0.000 0.533 333 E N -0.001 120.267 120.200 0.113 0.000 2.390 333 E HA 0.436 4.783 4.350 -0.006 0.000 0.261 333 E C 0.739 177.412 176.600 0.121 0.000 1.076 333 E CA -0.279 56.170 56.400 0.082 0.000 0.905 333 E CB 0.586 30.339 29.700 0.089 0.000 0.984 333 E HN 0.356 nan 8.360 nan 0.000 0.427 334 R N 1.466 121.936 120.500 -0.050 0.000 2.540 334 R HA 0.406 4.743 4.340 -0.006 0.000 0.287 334 R C -1.111 175.113 176.300 -0.127 0.000 0.980 334 R CA -0.402 55.708 56.100 0.017 0.000 0.966 334 R CB 0.844 31.055 30.300 -0.149 0.000 1.106 334 R HN 0.423 nan 8.270 nan 0.000 0.480 335 Y N 0.990 121.512 120.300 0.370 0.000 2.545 335 Y HA 0.429 4.975 4.550 -0.006 0.000 0.348 335 Y C -0.787 175.391 175.900 0.463 0.000 1.002 335 Y CA -1.046 57.280 58.100 0.376 0.000 1.039 335 Y CB 1.677 40.279 38.460 0.237 0.000 1.271 335 Y HN 0.305 nan 8.280 nan 0.000 0.467 336 L N 3.138 124.673 121.223 0.520 0.000 2.322 336 L HA 0.616 4.953 4.340 -0.006 0.000 0.281 336 L C -0.625 176.467 176.870 0.370 0.000 1.014 336 L CA -0.582 54.504 54.840 0.410 0.000 0.815 336 L CB 1.219 43.370 42.059 0.153 0.000 1.247 336 L HN 0.708 nan 8.230 nan 0.000 0.421 337 R N 3.910 124.656 120.500 0.410 0.000 2.514 337 R HA 0.808 5.144 4.340 -0.006 0.000 0.301 337 R C -1.891 174.613 176.300 0.341 0.000 0.962 337 R CA -0.590 55.734 56.100 0.374 0.000 0.882 337 R CB 1.589 32.148 30.300 0.432 0.000 1.143 337 R HN 0.520 nan 8.270 nan 0.000 0.452 338 V N 5.909 126.020 119.914 0.327 0.000 2.577 338 V HA 0.483 4.600 4.120 -0.006 0.000 0.303 338 V C -1.381 174.908 176.094 0.326 0.000 1.042 338 V CA -0.635 61.773 62.300 0.180 0.000 0.872 338 V CB 1.313 33.113 31.823 -0.039 0.000 0.998 338 V HN 0.830 nan 8.190 nan 0.000 0.423 339 Y N 3.184 123.623 120.300 0.232 0.000 2.625 339 Y HA 0.824 5.371 4.550 -0.005 0.000 0.338 339 Y C -1.561 174.539 175.900 0.333 0.000 1.123 339 Y CA -1.937 56.360 58.100 0.328 0.000 1.046 339 Y CB 1.533 40.108 38.460 0.192 0.000 1.299 339 Y HN 0.471 nan 8.280 nan 0.000 0.464 340 F N 3.325 123.392 119.950 0.194 0.000 2.469 340 F HA 0.601 5.124 4.527 -0.006 0.000 0.332 340 F C -0.746 174.952 175.800 -0.169 0.000 1.103 340 F CA -0.571 57.228 58.000 -0.335 0.000 0.979 340 F CB 1.708 39.879 39.000 -1.383 0.000 1.137 340 F HN 0.734 nan 8.300 nan 0.000 0.463 341 Q N 5.026 124.255 119.800 -0.952 0.000 2.397 341 Q HA 0.920 5.256 4.340 -0.006 0.000 0.275 341 Q C -2.091 173.430 176.000 -0.799 0.000 1.090 341 Q CA -1.243 54.217 55.803 -0.572 0.000 0.809 341 Q CB 2.486 31.134 28.738 -0.149 0.000 1.362 341 Q HN 0.922 nan 8.270 nan 0.000 0.431 342 A N 1.422 123.994 122.820 -0.414 0.000 2.586 342 A HA 0.483 4.800 4.320 -0.006 0.000 0.290 342 A C -1.599 175.957 177.584 -0.046 0.000 1.086 342 A CA -0.839 51.045 52.037 -0.255 0.000 0.665 342 A CB 1.853 20.705 19.000 -0.247 0.000 1.279 342 A HN 0.736 nan 8.150 nan 0.000 0.423 343 Q N 0.034 119.857 119.800 0.038 0.000 2.214 343 Q HA 0.529 4.866 4.340 -0.006 0.000 0.251 343 Q C 0.538 176.691 176.000 0.255 0.000 0.936 343 Q CA -0.395 55.472 55.803 0.107 0.000 0.894 343 Q CB 1.777 30.558 28.738 0.072 0.000 1.252 343 Q HN 0.998 nan 8.270 nan 0.000 0.448 344 G N 0.591 109.496 108.800 0.176 0.000 2.606 344 G HA2 0.150 4.106 3.960 -0.006 0.000 0.252 344 G HA3 0.150 4.106 3.960 -0.006 0.000 0.252 344 G C 0.730 175.713 174.900 0.139 0.000 1.206 344 G CA -0.384 44.770 45.100 0.089 0.000 0.861 344 G HN 0.656 nan 8.290 nan 0.000 0.561 345 L N -0.054 121.188 121.223 0.032 0.000 1.989 345 L HA -0.129 4.208 4.340 -0.006 0.000 0.211 345 L C 2.457 179.572 176.870 0.409 0.000 1.071 345 L CA 1.496 56.475 54.840 0.233 0.000 0.749 345 L CB -0.230 41.837 42.059 0.013 0.000 0.890 345 L HN 0.418 nan 8.230 nan 0.000 0.431 346 D N -0.463 120.131 120.400 0.324 0.000 2.144 346 D HA -0.157 4.480 4.640 -0.006 0.000 0.200 346 D C 1.846 178.230 176.300 0.139 0.000 0.978 346 D CA 0.957 55.137 54.000 0.300 0.000 0.833 346 D CB -0.237 40.696 40.800 0.222 0.000 0.961 346 D HN 0.259 nan 8.370 nan 0.000 0.470 347 D N 0.271 120.733 120.400 0.104 0.000 2.123 347 D HA -0.106 4.531 4.640 -0.006 0.000 0.196 347 D C 2.324 178.657 176.300 0.055 0.000 0.992 347 D CA 0.476 54.500 54.000 0.040 0.000 0.833 347 D CB -0.232 40.595 40.800 0.045 0.000 0.954 347 D HN 0.239 nan 8.370 nan 0.000 0.455 348 L N 0.140 121.439 121.223 0.126 0.000 2.056 348 L HA -0.093 4.244 4.340 -0.006 0.000 0.207 348 L C 2.618 179.623 176.870 0.225 0.000 1.078 348 L CA 0.835 55.769 54.840 0.157 0.000 0.749 348 L CB -0.267 41.924 42.059 0.219 0.000 0.901 348 L HN -0.057 nan 8.230 nan 0.000 0.433 349 R N 0.470 121.055 120.500 0.141 0.000 2.096 349 R HA -0.136 4.200 4.340 -0.006 0.000 0.235 349 R C 2.066 178.394 176.300 0.047 0.000 1.127 349 R CA 1.363 57.454 56.100 -0.015 0.000 0.968 349 R CB 0.033 30.131 30.300 -0.336 0.000 0.861 349 R HN 0.280 nan 8.270 nan 0.000 0.440 350 R N 0.118 120.629 120.500 0.019 0.000 2.317 350 R HA 0.186 4.523 4.340 -0.006 0.000 0.208 350 R C 0.318 176.592 176.300 -0.044 0.000 0.914 350 R CA 0.051 56.136 56.100 -0.025 0.000 1.060 350 R CB 0.212 30.474 30.300 -0.063 0.000 1.015 350 R HN 0.151 nan 8.270 nan 0.000 0.498 351 L N 1.863 123.051 121.223 -0.059 0.000 3.742 351 L HA -0.256 4.081 4.340 -0.006 0.000 0.431 351 L C -0.082 176.726 176.870 -0.103 0.000 1.220 351 L CA 0.134 54.889 54.840 -0.143 0.000 0.863 351 L CB -1.507 40.427 42.059 -0.208 0.000 1.751 351 L HN 0.297 nan 8.230 nan 0.000 0.922 352 Q N 1.039 120.782 119.800 -0.094 0.000 2.289 352 Q HA 0.168 4.505 4.340 -0.006 0.000 0.273 352 Q C 0.592 176.543 176.000 -0.082 0.000 1.029 352 Q CA 0.759 56.489 55.803 -0.121 0.000 0.896 352 Q CB 1.108 29.738 28.738 -0.179 0.000 1.182 352 Q HN 0.195 nan 8.270 nan 0.000 0.385 353 T N 6.851 121.363 114.554 -0.070 0.000 2.799 353 T HA 0.333 4.680 4.350 -0.006 0.000 0.296 353 T C -2.288 172.398 174.700 -0.023 0.000 0.947 353 T CA -1.661 60.412 62.100 -0.045 0.000 1.141 353 T CB 0.329 69.176 68.868 -0.034 0.000 0.891 353 T HN 0.536 nan 8.240 nan 0.000 0.533 354 P HA 0.328 nan 4.420 nan 0.000 0.271 354 P C -0.998 176.300 177.300 -0.003 0.000 1.216 354 P CA 0.008 63.105 63.100 -0.006 0.000 0.771 354 P CB 0.725 32.402 31.700 -0.039 0.000 0.864 355 D N 0.832 121.245 120.400 0.022 0.000 2.865 355 D HA 0.232 4.868 4.640 -0.006 0.000 0.343 355 D C 0.824 177.121 176.300 -0.004 0.000 1.372 355 D CA -0.575 53.431 54.000 0.010 0.000 0.862 355 D CB -0.103 40.717 40.800 0.033 0.000 1.425 355 D HN 0.176 nan 8.370 nan 0.000 0.501 356 A N -0.224 122.585 122.820 -0.019 0.000 1.873 356 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 356 A C 1.933 179.471 177.584 -0.077 0.000 1.193 356 A CA 2.553 54.565 52.037 -0.042 0.000 0.629 356 A CB -1.000 17.979 19.000 -0.037 0.000 0.826 356 A HN 0.599 nan 8.150 nan 0.000 0.447 357 Q N -1.576 118.158 119.800 -0.110 0.000 2.435 357 Q HA -0.074 4.262 4.340 -0.006 0.000 0.207 357 Q C -0.416 175.285 176.000 -0.499 0.000 0.956 357 Q CA 0.647 56.281 55.803 -0.281 0.000 0.917 357 Q CB 0.110 28.660 28.738 -0.313 0.000 0.997 357 Q HN 0.889 nan 8.270 nan 0.000 0.497 358 H N -0.206 118.851 119.070 -0.021 0.000 2.514 358 H HA 0.268 4.821 4.556 -0.006 0.000 0.226 358 H C -2.449 172.862 175.328 -0.029 0.000 1.421 358 H CA -1.760 54.277 56.048 -0.019 0.000 1.394 358 H CB 0.781 30.536 29.762 -0.012 0.000 1.701 358 H HN 0.191 nan 8.280 nan 0.000 0.515 359 P HA 0.025 nan 4.420 nan 0.000 0.274 359 P C 0.287 177.580 177.300 -0.011 0.000 1.237 359 P CA -0.432 62.660 63.100 -0.013 0.000 0.793 359 P CB 1.104 32.777 31.700 -0.044 0.000 0.977 360 M N 1.268 120.839 119.600 -0.049 0.000 2.250 360 M HA 0.062 4.539 4.480 -0.006 0.000 0.337 360 M C 0.486 176.759 176.300 -0.046 0.000 1.161 360 M CA 0.423 55.690 55.300 -0.055 0.000 1.088 360 M CB -0.427 32.113 32.600 -0.100 0.000 1.639 360 M HN 0.251 nan 8.290 nan 0.000 0.447 361 L N 3.233 124.446 121.223 -0.017 0.000 2.397 361 L HA 0.457 4.793 4.340 -0.006 0.000 0.271 361 L C 0.281 177.130 176.870 -0.035 0.000 1.148 361 L CA -0.116 54.727 54.840 0.005 0.000 0.825 361 L CB 0.465 42.569 42.059 0.077 0.000 1.117 361 L HN 0.656 nan 8.230 nan 0.000 0.456 362 R N 2.277 122.772 120.500 -0.009 0.000 2.536 362 R HA 0.326 4.663 4.340 -0.006 0.000 0.269 362 R C -1.608 174.736 176.300 0.074 0.000 1.113 362 R CA -0.593 55.505 56.100 -0.003 0.000 0.948 362 R CB 1.845 32.096 30.300 -0.082 0.000 1.237 362 R HN 0.702 nan 8.270 nan 0.000 0.441 363 Q N 2.634 122.536 119.800 0.170 0.000 2.337 363 Q HA 0.305 4.642 4.340 -0.006 0.000 0.270 363 Q C -1.267 175.003 176.000 0.450 0.000 1.043 363 Q CA -0.698 55.271 55.803 0.276 0.000 0.794 363 Q CB 2.051 30.988 28.738 0.332 0.000 1.281 363 Q HN 0.599 nan 8.270 nan 0.000 0.446 364 E N 2.474 122.883 120.200 0.349 0.000 2.216 364 E HA 0.114 4.461 4.350 -0.006 0.000 0.279 364 E C -1.210 175.579 176.600 0.314 0.000 0.997 364 E CA -0.527 56.080 56.400 0.346 0.000 0.817 364 E CB 1.119 30.913 29.700 0.157 0.000 1.096 364 E HN 0.493 nan 8.360 nan 0.000 0.393 365 W N 5.209 126.425 121.300 -0.141 0.000 2.137 365 W HA 0.053 4.710 4.660 -0.005 0.000 0.344 365 W C 0.001 176.424 176.519 -0.160 0.000 1.286 365 W CA 0.051 57.102 57.345 -0.490 0.000 1.240 365 W CB 0.555 29.349 29.460 -1.110 0.000 1.141 365 W HN 0.483 nan 8.180 nan 0.000 0.579 366 R N 4.101 123.905 120.500 -1.161 0.000 2.692 366 R HA 0.504 4.840 4.340 -0.006 0.000 0.269 366 R C -1.757 173.773 176.300 -1.284 0.000 1.030 366 R CA -0.914 54.545 56.100 -1.068 0.000 0.882 366 R CB 1.595 31.632 30.300 -0.439 0.000 1.250 366 R HN 0.756 nan 8.270 nan 0.000 0.465 367 Q N 0.296 119.563 119.800 -0.888 0.000 2.534 367 Q HA 0.557 4.893 4.340 -0.006 0.000 0.290 367 Q C -2.867 172.981 176.000 -0.254 0.000 0.991 367 Q CA -2.203 53.302 55.803 -0.497 0.000 0.783 367 Q CB 2.067 30.561 28.738 -0.407 0.000 1.470 367 Q HN 0.358 nan 8.270 nan 0.000 0.406 368 P HA 0.012 nan 4.420 nan 0.000 0.259 368 P C 0.524 177.796 177.300 -0.046 0.000 1.163 368 P CA 2.208 65.264 63.100 -0.073 0.000 0.760 368 P CB 0.212 31.889 31.700 -0.038 0.000 0.762 369 G N 1.481 110.265 108.800 -0.027 0.000 2.307 369 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.210 369 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.210 369 G C 0.372 175.291 174.900 0.032 0.000 1.005 369 G CA -0.211 44.900 45.100 0.019 0.000 0.634 369 G HN 0.658 nan 8.290 nan 0.000 0.496 370 c N 3.046 121.631 118.600 -0.026 0.000 2.700 370 c HA 0.652 5.218 4.570 -0.006 0.000 0.397 370 c C 0.958 175.019 174.090 -0.048 0.000 1.301 370 c CA 0.098 56.410 56.329 -0.028 0.000 2.219 370 c CB 0.191 42.630 42.510 -0.118 0.000 2.699 370 c HN 0.773 nan 8.230 nan 0.000 0.669 371 R N 1.358 121.806 120.500 -0.086 0.000 2.795 371 R HA 0.611 4.948 4.340 -0.006 0.000 0.275 371 R C -1.345 174.835 176.300 -0.201 0.000 0.981 371 R CA -0.672 55.355 56.100 -0.122 0.000 0.917 371 R CB 1.079 31.322 30.300 -0.095 0.000 1.202 371 R HN 0.564 nan 8.270 nan 0.000 0.469 372 Q N 1.580 121.284 119.800 -0.160 0.000 2.286 372 Q HA 0.280 4.617 4.340 -0.006 0.000 0.257 372 Q C -0.841 175.028 176.000 -0.219 0.000 0.941 372 Q CA 0.306 56.001 55.803 -0.181 0.000 0.912 372 Q CB 1.282 29.950 28.738 -0.116 0.000 1.192 372 Q HN 0.835 nan 8.270 nan 0.000 0.410 373 T N -0.661 113.699 114.554 -0.324 0.000 2.838 373 T HA 0.354 4.700 4.350 -0.006 0.000 0.292 373 T C 0.177 174.704 174.700 -0.289 0.000 1.113 373 T CA -0.760 61.129 62.100 -0.352 0.000 1.008 373 T CB 0.878 69.224 68.868 -0.871 0.000 1.259 373 T HN 0.422 nan 8.240 nan 0.000 0.520 374 D N 0.404 120.698 120.400 -0.177 0.000 2.190 374 D HA -0.113 4.524 4.640 -0.006 0.000 0.200 374 D C 1.957 178.130 176.300 -0.211 0.000 0.992 374 D CA 1.798 55.727 54.000 -0.118 0.000 0.854 374 D CB -0.198 40.610 40.800 0.012 0.000 0.936 374 D HN 0.579 nan 8.370 nan 0.000 0.462 375 V N -3.740 115.913 119.914 -0.436 0.000 3.542 375 V HA 0.597 4.714 4.120 -0.006 0.000 0.296 375 V C 0.813 176.597 176.094 -0.517 0.000 1.364 375 V CA 0.526 62.520 62.300 -0.508 0.000 1.118 375 V CB 0.065 31.304 31.823 -0.973 0.000 0.972 375 V HN 0.229 nan 8.190 nan 0.000 0.430 376 G N -0.224 108.297 108.800 -0.465 0.000 2.353 376 G HA2 0.033 3.990 3.960 -0.006 0.000 0.615 376 G HA3 0.033 3.990 3.960 -0.006 0.000 0.615 376 G C -0.510 174.164 174.900 -0.375 0.000 1.280 376 G CA -0.376 44.518 45.100 -0.344 0.000 1.000 376 G HN 0.360 nan 8.290 nan 0.000 0.516 377 T N 0.910 115.325 114.554 -0.232 0.000 2.799 377 T HA 0.491 4.838 4.350 -0.006 0.000 0.296 377 T C -0.108 174.480 174.700 -0.186 0.000 0.947 377 T CA 0.342 62.325 62.100 -0.195 0.000 1.141 377 T CB 0.628 69.433 68.868 -0.106 0.000 0.891 377 T HN 0.525 nan 8.240 nan 0.000 0.533 378 L N 3.863 124.924 121.223 -0.269 0.000 2.362 378 L HA 0.483 4.819 4.340 -0.006 0.000 0.275 378 L C -0.494 176.397 176.870 0.036 0.000 0.998 378 L CA -0.444 54.270 54.840 -0.210 0.000 0.820 378 L CB 1.510 43.163 42.059 -0.677 0.000 1.270 378 L HN 0.759 nan 8.230 nan 0.000 0.415 379 c N 4.115 122.885 118.600 0.283 0.000 2.379 379 c HA 0.540 5.107 4.570 -0.006 0.000 0.323 379 c C -2.262 172.075 174.090 0.413 0.000 1.262 379 c CA -1.606 54.920 56.329 0.328 0.000 1.581 379 c CB 1.616 44.306 42.510 0.299 0.000 2.221 379 c HN 0.577 nan 8.230 nan 0.000 0.497 380 P HA -0.061 nan 4.420 nan 0.000 0.263 380 P C 0.475 177.814 177.300 0.066 0.000 1.175 380 P CA 0.443 63.545 63.100 0.003 0.000 0.761 380 P CB 0.242 31.968 31.700 0.043 0.000 0.794 381 F N 3.442 123.323 119.950 -0.115 0.000 2.051 381 F HA -0.242 4.281 4.527 -0.006 0.000 0.296 381 F C 2.312 178.117 175.800 0.009 0.000 1.122 381 F CA 1.836 59.827 58.000 -0.015 0.000 1.201 381 F CB -0.470 38.510 39.000 -0.034 0.000 0.978 381 F HN 0.237 nan 8.300 nan 0.000 0.472 382 Q N 0.794 120.681 119.800 0.146 0.000 2.084 382 Q HA -0.109 4.228 4.340 -0.006 0.000 0.202 382 Q C 2.154 178.135 176.000 -0.033 0.000 0.978 382 Q CA 1.943 57.775 55.803 0.047 0.000 0.844 382 Q CB -0.872 27.934 28.738 0.113 0.000 0.898 382 Q HN 0.483 nan 8.270 nan 0.000 0.426 383 A N -0.189 122.637 122.820 0.010 0.000 1.969 383 A HA 0.005 4.322 4.320 -0.006 0.000 0.218 383 A C 2.190 179.800 177.584 0.044 0.000 1.169 383 A CA 1.718 53.775 52.037 0.034 0.000 0.635 383 A CB -0.826 18.211 19.000 0.062 0.000 0.810 383 A HN 0.444 nan 8.150 nan 0.000 0.445 384 A N -0.017 122.812 122.820 0.015 0.000 1.872 384 A HA 0.028 4.345 4.320 -0.006 0.000 0.214 384 A C 1.999 179.465 177.584 -0.196 0.000 1.187 384 A CA 1.392 53.448 52.037 0.031 0.000 0.614 384 A CB -0.428 18.603 19.000 0.053 0.000 0.826 384 A HN 0.362 nan 8.150 nan 0.000 0.442 385 I N 0.430 120.788 120.570 -0.353 0.000 2.179 385 I HA -0.189 3.978 4.170 -0.006 0.000 0.242 385 I C 2.505 178.511 176.117 -0.184 0.000 1.088 385 I CA 2.038 63.126 61.300 -0.353 0.000 1.357 385 I CB -1.846 35.882 38.000 -0.453 0.000 1.051 385 I HN 0.250 nan 8.210 nan 0.000 0.409 386 T N 1.250 115.736 114.554 -0.113 0.000 2.759 386 T HA -0.134 4.213 4.350 -0.006 0.000 0.269 386 T C 1.989 176.670 174.700 -0.032 0.000 1.042 386 T CA 1.588 63.657 62.100 -0.051 0.000 1.140 386 T CB -0.230 68.629 68.868 -0.015 0.000 0.864 386 T HN 0.468 nan 8.240 nan 0.000 0.455 387 A N 0.987 123.801 122.820 -0.010 0.000 1.897 387 A HA 0.142 4.459 4.320 -0.006 0.000 0.215 387 A C 2.242 179.813 177.584 -0.023 0.000 1.181 387 A CA 0.885 52.953 52.037 0.051 0.000 0.620 387 A CB -0.682 18.446 19.000 0.214 0.000 0.821 387 A HN 0.467 nan 8.150 nan 0.000 0.443 388 L N -0.792 120.329 121.223 -0.171 0.000 2.201 388 L HA -0.070 4.267 4.340 -0.006 0.000 0.212 388 L C 2.480 179.266 176.870 -0.141 0.000 1.105 388 L CA 0.932 55.615 54.840 -0.261 0.000 0.775 388 L CB -0.342 41.462 42.059 -0.424 0.000 0.913 388 L HN 0.503 nan 8.230 nan 0.000 0.440 389 G N -1.698 107.040 108.800 -0.102 0.000 2.796 389 G HA2 -0.064 3.893 3.960 -0.006 0.000 0.210 389 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.210 389 G C 1.326 176.204 174.900 -0.036 0.000 1.146 389 G CA -0.187 44.872 45.100 -0.069 0.000 0.779 389 G HN 0.268 nan 8.290 nan 0.000 0.535 390 Q N 0.129 119.916 119.800 -0.021 0.000 2.142 390 Q HA -0.192 4.144 4.340 -0.006 0.000 0.213 390 Q C 2.460 178.460 176.000 0.000 0.000 1.004 390 Q CA 1.651 57.453 55.803 -0.001 0.000 0.883 390 Q CB -0.150 28.598 28.738 0.017 0.000 0.939 390 Q HN 0.326 nan 8.270 nan 0.000 0.413 391 R N -0.023 120.477 120.500 -0.001 0.000 2.299 391 R HA 0.127 4.464 4.340 -0.006 0.000 0.197 391 R C 0.170 176.465 176.300 -0.008 0.000 0.971 391 R CA -0.166 55.936 56.100 0.003 0.000 1.030 391 R CB 0.102 30.408 30.300 0.011 0.000 0.932 391 R HN 0.237 nan 8.270 nan 0.000 0.477 392 I N 1.974 122.533 120.570 -0.018 0.000 2.741 392 I HA -0.126 4.040 4.170 -0.006 0.000 0.288 392 I C 0.134 176.238 176.117 -0.022 0.000 1.192 392 I CA 0.298 61.583 61.300 -0.025 0.000 1.426 392 I CB 0.239 38.221 38.000 -0.030 0.000 1.367 392 I HN -0.033 nan 8.210 nan 0.000 0.563 393 D N 6.848 127.230 120.400 -0.030 0.000 2.339 393 D HA 0.105 4.742 4.640 -0.006 0.000 0.241 393 D C 1.262 177.547 176.300 -0.026 0.000 1.183 393 D CA -0.257 53.728 54.000 -0.025 0.000 0.859 393 D CB 0.774 41.551 40.800 -0.038 0.000 1.067 393 D HN 0.292 nan 8.370 nan 0.000 0.484 394 R N 3.967 124.457 120.500 -0.017 0.000 2.073 394 R HA -0.085 4.252 4.340 -0.006 0.000 0.234 394 R C -0.826 175.462 176.300 -0.020 0.000 1.134 394 R CA 1.204 57.293 56.100 -0.019 0.000 0.952 394 R CB -1.462 28.830 30.300 -0.012 0.000 0.850 394 R HN 0.497 nan 8.270 nan 0.000 0.433 395 P HA -0.035 nan 4.420 nan 0.000 0.219 395 P C 0.577 177.866 177.300 -0.018 0.000 1.146 395 P CA 1.294 64.387 63.100 -0.011 0.000 0.808 395 P CB 0.074 31.774 31.700 -0.000 0.000 0.779 396 S N -1.313 114.369 115.700 -0.029 0.000 2.605 396 S HA 0.332 4.799 4.470 -0.006 0.000 0.217 396 S C 1.029 175.598 174.600 -0.052 0.000 0.958 396 S CA 0.030 58.205 58.200 -0.042 0.000 0.919 396 S CB -0.015 63.147 63.200 -0.063 0.000 0.780 396 S HN 0.096 nan 8.310 nan 0.000 0.507 397 A N 3.304 126.096 122.820 -0.048 0.000 3.165 397 A HA 0.499 4.816 4.320 -0.006 0.000 0.331 397 A C -2.554 174.995 177.584 -0.058 0.000 1.034 397 A CA -1.506 50.497 52.037 -0.057 0.000 0.906 397 A CB 0.063 19.034 19.000 -0.048 0.000 1.054 397 A HN 0.168 nan 8.150 nan 0.000 0.484 398 P HA 0.320 nan 4.420 nan 0.000 0.272 398 P C 0.132 177.383 177.300 -0.080 0.000 1.230 398 P CA 0.028 63.088 63.100 -0.067 0.000 0.788 398 P CB 0.915 32.571 31.700 -0.073 0.000 0.949 399 A N 1.715 124.494 122.820 -0.069 0.000 2.450 399 A HA 0.442 4.758 4.320 -0.006 0.000 0.255 399 A C 0.348 177.875 177.584 -0.095 0.000 1.096 399 A CA -0.335 51.658 52.037 -0.073 0.000 0.778 399 A CB -0.298 18.667 19.000 -0.057 0.000 1.031 399 A HN 0.447 nan 8.150 nan 0.000 0.494 400 V N 0.443 120.291 119.914 -0.109 0.000 2.495 400 V HA 0.805 4.922 4.120 -0.006 0.000 0.298 400 V C 0.349 176.375 176.094 -0.112 0.000 1.031 400 V CA -0.542 61.680 62.300 -0.130 0.000 0.871 400 V CB 0.974 32.690 31.823 -0.177 0.000 0.988 400 V HN 1.509 nan 8.190 nan 0.000 0.432 401 A N 5.049 127.805 122.820 -0.106 0.000 2.484 401 A HA 0.437 4.753 4.320 -0.006 0.000 0.268 401 A C 0.865 178.376 177.584 -0.122 0.000 1.114 401 A CA 0.024 51.996 52.037 -0.107 0.000 0.780 401 A CB 0.267 19.210 19.000 -0.095 0.000 1.061 401 A HN 1.208 nan 8.150 nan 0.000 0.505 402 M N 4.128 123.642 119.600 -0.144 0.000 2.200 402 M HA 0.016 4.493 4.480 -0.006 0.000 0.265 402 M C 0.503 176.663 176.300 -0.233 0.000 1.066 402 M CA 1.483 56.694 55.300 -0.147 0.000 1.127 402 M CB -0.155 32.357 32.600 -0.146 0.000 1.379 402 M HN 0.339 nan 8.290 nan 0.000 0.420 403 V N 2.853 122.543 119.914 -0.373 0.000 2.415 403 V HA 0.114 4.231 4.120 -0.006 0.000 0.267 403 V C 0.371 176.363 176.094 -0.170 0.000 1.042 403 V CA -0.377 61.626 62.300 -0.494 0.000 1.000 403 V CB -0.478 31.038 31.823 -0.511 0.000 1.015 403 V HN 0.280 nan 8.190 nan 0.000 0.478 404 L N 8.078 129.302 121.223 0.000 0.000 2.472 404 L HA 0.352 4.688 4.340 -0.006 0.000 0.260 404 L C -1.386 175.478 176.870 -0.010 0.000 1.209 404 L CA -1.319 53.535 54.840 0.023 0.000 0.817 404 L CB 0.287 42.404 42.059 0.097 0.000 1.106 404 L HN 0.477 nan 8.230 nan 0.000 0.479 405 P HA 0.174 nan 4.420 nan 0.000 0.279 405 P C -0.827 176.477 177.300 0.007 0.000 1.282 405 P CA -0.450 62.643 63.100 -0.012 0.000 0.788 405 P CB 0.783 32.474 31.700 -0.014 0.000 1.139 406 K N 0.000 120.405 120.400 0.008 0.000 2.780 406 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 406 K CA 0.000 56.295 56.287 0.013 0.000 0.838 406 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 406 K HN 0.000 nan 8.250 nan 0.000 0.543