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 2e9c_1_A DATA FIRST_RESID 14 DATA SEQUENCE PAHGCRHVAI IMDGNGRWAK KQGKIRAFGH KAGAKSVRRA VSFAANNGIE DATA SEQUENCE ALTLYAFSSE XXXXXXXXXX XXXXXXXXXL DSEVKSLHRH NVRLRIIGDT DATA SEQUENCE SRFNSRLQER IRKSEALTAG NTGLTLNIAA NYGGRWDIVQ GVRQLAEKVQ DATA SEQUENCE QGNLQPDQID EEMLNQHVCM HELAPVDLVI RTGGEHRISN FLLWQIAYAE DATA SEQUENCE LYFTDVLWPD FDEQDFEGAL NAFANRE 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.109 177.300 -0.319 0.000 1.155 14 P CA 0.000 62.942 63.100 -0.263 0.000 0.800 14 P CB 0.000 31.538 31.700 -0.270 0.000 0.726 15 A N 0.475 123.159 122.820 -0.226 0.000 1.909 15 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 15 A C 1.989 179.532 177.584 -0.069 0.000 1.223 15 A CA 3.204 55.175 52.037 -0.110 0.000 0.658 15 A CB -1.975 17.008 19.000 -0.028 0.000 0.831 15 A HN 0.886 nan 8.150 nan 0.000 0.462 16 H N -2.830 116.284 119.070 0.075 0.000 2.546 16 H HA 0.362 4.918 4.556 -0.000 0.000 0.277 16 H C 1.428 176.898 175.328 0.235 0.000 1.004 16 H CA 0.945 57.078 56.048 0.141 0.000 1.231 16 H CB -0.742 29.099 29.762 0.133 0.000 1.382 16 H HN 0.901 nan 8.280 nan 0.000 0.580 17 G N -0.365 108.426 108.800 -0.015 0.000 2.189 17 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 17 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 17 G C 0.289 175.371 174.900 0.305 0.000 0.975 17 G CA 0.246 45.449 45.100 0.171 0.000 0.644 17 G HN 0.775 nan 8.290 nan 0.000 0.537 18 C N 0.964 120.470 119.300 0.343 0.000 2.239 18 C HA 0.752 5.212 4.460 -0.000 0.000 0.325 18 C C 1.794 176.877 174.990 0.156 0.000 1.231 18 C CA -0.436 58.636 59.018 0.090 0.000 1.652 18 C CB -0.024 27.678 27.740 -0.063 0.000 2.284 18 C HN 0.513 nan 8.230 nan 0.000 0.499 19 R N 1.602 122.139 120.500 0.062 0.000 2.156 19 R HA 0.149 4.489 4.340 -0.000 0.000 0.207 19 R C 0.422 176.790 176.300 0.113 0.000 1.040 19 R CA 0.476 56.629 56.100 0.087 0.000 1.013 19 R CB 0.119 30.460 30.300 0.068 0.000 0.931 19 R HN 0.845 nan 8.270 nan 0.000 0.465 20 H N 0.176 119.235 119.070 -0.019 0.000 2.924 20 H HA 0.368 4.924 4.556 -0.000 0.000 0.333 20 H C -1.616 173.695 175.328 -0.028 0.000 0.979 20 H CA -0.840 55.207 56.048 -0.003 0.000 1.326 20 H CB 1.432 31.194 29.762 0.000 0.000 1.600 20 H HN -0.196 nan 8.280 nan 0.000 0.520 21 V N 3.959 124.065 119.914 0.320 0.000 2.459 21 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 21 V C -0.156 176.067 176.094 0.215 0.000 1.029 21 V CA -0.465 61.941 62.300 0.178 0.000 0.874 21 V CB 1.286 33.246 31.823 0.227 0.000 0.985 21 V HN 0.873 nan 8.190 nan 0.000 0.438 22 A N 6.064 128.931 122.820 0.079 0.000 2.350 22 A HA 0.926 5.246 4.320 -0.000 0.000 0.324 22 A C -0.875 176.730 177.584 0.034 0.000 1.118 22 A CA -0.564 51.557 52.037 0.140 0.000 0.783 22 A CB 0.976 20.096 19.000 0.201 0.000 1.236 22 A HN 0.747 nan 8.150 nan 0.000 0.457 23 I N 2.639 123.164 120.570 -0.076 0.000 2.466 23 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 23 I C -0.840 175.008 176.117 -0.449 0.000 1.026 23 I CA -0.328 60.802 61.300 -0.284 0.000 1.078 23 I CB 1.928 39.683 38.000 -0.407 0.000 1.249 23 I HN 0.503 nan 8.210 nan 0.000 0.429 24 I N 6.499 126.827 120.570 -0.404 0.000 2.291 24 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 24 I C -0.048 175.847 176.117 -0.371 0.000 1.050 24 I CA -0.198 60.878 61.300 -0.374 0.000 1.245 24 I CB 0.710 38.566 38.000 -0.239 0.000 1.405 24 I HN 0.429 nan 8.210 nan 0.000 0.478 25 M N 5.961 125.249 119.600 -0.520 0.000 2.120 25 M HA 0.284 4.763 4.480 -0.000 0.000 0.354 25 M C -0.709 175.414 176.300 -0.296 0.000 1.287 25 M CA 0.266 55.105 55.300 -0.767 0.000 1.103 25 M CB 0.611 32.331 32.600 -1.467 0.000 1.623 25 M HN 0.402 nan 8.290 nan 0.000 0.471 26 D N 1.188 121.545 120.400 -0.071 0.000 2.753 26 D HA 0.623 5.263 4.640 -0.000 0.000 0.224 26 D C 0.262 176.676 176.300 0.190 0.000 1.213 26 D CA 0.571 54.634 54.000 0.104 0.000 0.833 26 D CB 1.917 42.767 40.800 0.083 0.000 1.607 26 D HN 0.694 nan 8.370 nan 0.000 0.463 27 G N 2.377 111.304 108.800 0.212 0.000 2.205 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.180 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.180 27 G C 0.940 175.995 174.900 0.258 0.000 1.004 27 G CA 0.237 45.474 45.100 0.227 0.000 0.670 27 G HN 0.457 nan 8.290 nan 0.000 0.496 28 N N 1.180 120.024 118.700 0.241 0.000 2.120 28 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 28 N C 2.367 178.044 175.510 0.278 0.000 1.024 28 N CA 1.848 55.040 53.050 0.238 0.000 0.852 28 N CB -0.655 37.962 38.487 0.217 0.000 1.003 28 N HN 0.538 nan 8.380 nan 0.000 0.424 29 G N 1.323 110.242 108.800 0.198 0.000 2.446 29 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 29 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 29 G C 1.773 176.778 174.900 0.176 0.000 1.168 29 G CA 0.507 45.696 45.100 0.148 0.000 0.771 29 G HN 0.271 nan 8.290 nan 0.000 0.551 30 R N -1.148 119.466 120.500 0.190 0.000 2.081 30 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 30 R C 2.242 178.670 176.300 0.214 0.000 1.131 30 R CA 1.331 57.532 56.100 0.167 0.000 0.960 30 R CB -0.399 29.996 30.300 0.158 0.000 0.856 30 R HN 0.563 nan 8.270 nan 0.000 0.436 31 W N 0.788 122.137 121.300 0.083 0.000 2.335 31 W HA -0.229 4.431 4.660 -0.000 0.000 0.311 31 W C 2.100 178.679 176.519 0.100 0.000 1.213 31 W CA 2.076 59.473 57.345 0.086 0.000 1.274 31 W CB -0.292 29.222 29.460 0.091 0.000 1.148 31 W HN 0.118 nan 8.180 nan 0.000 0.498 32 A N 0.242 123.296 122.820 0.391 0.000 1.898 32 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 32 A C 2.023 179.612 177.584 0.007 0.000 1.181 32 A CA 1.917 54.086 52.037 0.220 0.000 0.620 32 A CB -1.012 18.195 19.000 0.344 0.000 0.819 32 A HN 0.365 nan 8.150 nan 0.000 0.442 33 K N -0.019 120.404 120.400 0.039 0.000 2.074 33 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 33 K C 1.978 178.544 176.600 -0.057 0.000 1.048 33 K CA 1.896 58.180 56.287 -0.006 0.000 0.926 33 K CB -0.190 32.324 32.500 0.023 0.000 0.713 33 K HN 0.421 nan 8.250 nan 0.000 0.444 34 K N 0.003 120.357 120.400 -0.078 0.000 2.209 34 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 34 K C 2.182 178.676 176.600 -0.177 0.000 1.048 34 K CA 1.200 57.419 56.287 -0.114 0.000 0.940 34 K CB 0.114 32.541 32.500 -0.123 0.000 0.729 34 K HN 0.238 nan 8.250 nan 0.000 0.451 35 Q N -0.984 118.663 119.800 -0.255 0.000 2.331 35 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 35 Q C 1.118 176.998 176.000 -0.201 0.000 0.944 35 Q CA 1.118 56.750 55.803 -0.284 0.000 0.892 35 Q CB 0.802 29.306 28.738 -0.390 0.000 0.983 35 Q HN 0.537 nan 8.270 nan 0.000 0.482 36 G N 1.386 110.096 108.800 -0.151 0.000 2.132 36 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 36 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 36 G C 0.019 174.835 174.900 -0.140 0.000 1.000 36 G CA 0.111 45.138 45.100 -0.121 0.000 0.693 36 G HN 0.121 nan 8.290 nan 0.000 0.515 37 K N -0.117 120.195 120.400 -0.148 0.000 2.185 37 K HA 0.718 5.038 4.320 -0.000 0.000 0.240 37 K C 1.010 177.592 176.600 -0.030 0.000 0.983 37 K CA -0.687 55.502 56.287 -0.162 0.000 0.873 37 K CB 1.981 34.283 32.500 -0.330 0.000 1.118 37 K HN 0.505 nan 8.250 nan 0.000 0.441 38 I N -1.762 118.804 120.570 -0.005 0.000 2.970 38 I HA 0.200 4.370 4.170 -0.000 0.000 0.310 38 I C 1.423 177.576 176.117 0.060 0.000 1.010 38 I CA -0.557 60.757 61.300 0.023 0.000 1.228 38 I CB 0.708 38.712 38.000 0.008 0.000 1.433 38 I HN 0.388 nan 8.210 nan 0.000 0.573 39 R N 2.702 123.193 120.500 -0.014 0.000 2.134 39 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 39 R C 2.115 178.273 176.300 -0.236 0.000 1.143 39 R CA 1.928 57.941 56.100 -0.146 0.000 0.957 39 R CB -1.308 28.863 30.300 -0.215 0.000 0.867 39 R HN 0.930 nan 8.270 nan 0.000 0.441 40 A N 0.670 123.445 122.820 -0.076 0.000 1.986 40 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 40 A C 2.002 179.686 177.584 0.166 0.000 1.171 40 A CA 1.440 53.509 52.037 0.054 0.000 0.640 40 A CB -0.657 18.412 19.000 0.116 0.000 0.811 40 A HN 0.345 nan 8.150 nan 0.000 0.451 41 F N 0.731 120.711 119.950 0.049 0.000 2.206 41 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 41 F C 2.338 178.275 175.800 0.228 0.000 1.090 41 F CA 1.246 59.329 58.000 0.139 0.000 1.323 41 F CB -0.653 38.430 39.000 0.139 0.000 1.028 41 F HN 0.207 nan 8.300 nan 0.000 0.492 42 G N -1.462 107.518 108.800 0.300 0.000 2.422 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G C 1.413 176.367 174.900 0.090 0.000 1.140 42 G CA 0.988 46.238 45.100 0.250 0.000 0.775 42 G HN 0.512 nan 8.290 nan 0.000 0.545 43 H N -0.049 119.056 119.070 0.059 0.000 2.357 43 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 43 H C 2.530 177.832 175.328 -0.043 0.000 1.082 43 H CA 1.232 57.288 56.048 0.012 0.000 1.342 43 H CB 0.181 29.958 29.762 0.024 0.000 1.389 43 H HN 0.327 nan 8.280 nan 0.000 0.511 44 K N 1.293 121.725 120.400 0.052 0.000 2.057 44 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 44 K C 2.341 178.848 176.600 -0.155 0.000 1.049 44 K CA 1.149 57.405 56.287 -0.052 0.000 0.931 44 K CB -0.141 32.304 32.500 -0.091 0.000 0.714 44 K HN 0.217 nan 8.250 nan 0.000 0.440 45 A N 1.056 123.700 122.820 -0.294 0.000 1.933 45 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 45 A C 2.418 179.795 177.584 -0.347 0.000 1.175 45 A CA 1.792 53.549 52.037 -0.467 0.000 0.628 45 A CB -1.185 17.215 19.000 -1.000 0.000 0.814 45 A HN 0.581 nan 8.150 nan 0.000 0.444 46 G N -0.469 108.233 108.800 -0.163 0.000 2.418 46 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 46 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 46 G C 1.731 176.716 174.900 0.142 0.000 1.158 46 G CA 1.387 46.539 45.100 0.086 0.000 0.771 46 G HN 0.801 nan 8.290 nan 0.000 0.545 47 A N 0.557 123.408 122.820 0.051 0.000 1.972 47 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 47 A C 2.195 179.787 177.584 0.014 0.000 1.169 47 A CA 2.076 54.139 52.037 0.045 0.000 0.635 47 A CB -0.369 18.634 19.000 0.005 0.000 0.810 47 A HN 0.422 nan 8.150 nan 0.000 0.446 48 K N -0.520 119.845 120.400 -0.058 0.000 2.097 48 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 48 K C 2.231 178.772 176.600 -0.098 0.000 1.050 48 K CA 1.456 57.692 56.287 -0.084 0.000 0.938 48 K CB -0.204 32.216 32.500 -0.132 0.000 0.718 48 K HN 0.382 nan 8.250 nan 0.000 0.442 49 S N -0.096 115.500 115.700 -0.173 0.000 2.402 49 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 49 S C 1.777 176.358 174.600 -0.032 0.000 1.021 49 S CA 0.898 58.904 58.200 -0.322 0.000 0.974 49 S CB -0.039 62.642 63.200 -0.865 0.000 0.800 49 S HN 0.210 nan 8.310 nan 0.000 0.484 50 V N 1.956 122.019 119.914 0.248 0.000 2.307 50 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 50 V C 2.571 178.775 176.094 0.185 0.000 1.045 50 V CA 1.831 64.345 62.300 0.357 0.000 1.024 50 V CB -0.604 31.367 31.823 0.247 0.000 0.651 50 V HN 0.431 nan 8.190 nan 0.000 0.449 51 R N -0.267 120.285 120.500 0.086 0.000 2.081 51 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 51 R C 2.548 178.880 176.300 0.054 0.000 1.131 51 R CA 1.655 57.778 56.100 0.038 0.000 0.960 51 R CB -0.467 29.827 30.300 -0.010 0.000 0.856 51 R HN 0.396 nan 8.270 nan 0.000 0.436 52 R N 0.901 121.427 120.500 0.043 0.000 2.083 52 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 52 R C 2.117 178.519 176.300 0.170 0.000 1.137 52 R CA 1.759 57.892 56.100 0.055 0.000 0.951 52 R CB -0.272 30.012 30.300 -0.025 0.000 0.851 52 R HN 0.258 nan 8.270 nan 0.000 0.434 53 A N 0.242 123.210 122.820 0.246 0.000 1.930 53 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 53 A C 2.284 180.129 177.584 0.435 0.000 1.175 53 A CA 1.393 53.717 52.037 0.479 0.000 0.627 53 A CB -0.380 18.962 19.000 0.570 0.000 0.815 53 A HN 0.238 nan 8.150 nan 0.000 0.443 54 V N -0.214 119.861 119.914 0.268 0.000 2.358 54 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 54 V C 2.793 178.957 176.094 0.117 0.000 1.047 54 V CA 2.259 64.667 62.300 0.180 0.000 1.035 54 V CB -0.733 31.152 31.823 0.103 0.000 0.658 54 V HN 0.561 nan 8.190 nan 0.000 0.452 55 S N -0.152 115.600 115.700 0.087 0.000 2.359 55 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 55 S C 1.797 176.409 174.600 0.018 0.000 1.035 55 S CA 1.988 60.208 58.200 0.033 0.000 1.018 55 S CB -0.524 62.692 63.200 0.026 0.000 0.876 55 S HN 0.582 nan 8.310 nan 0.000 0.448 56 F N 2.557 122.485 119.950 -0.036 0.000 2.091 56 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 56 F C 2.364 178.031 175.800 -0.222 0.000 1.103 56 F CA 1.265 59.184 58.000 -0.135 0.000 1.228 56 F CB -0.734 38.168 39.000 -0.163 0.000 0.984 56 F HN 0.179 nan 8.300 nan 0.000 0.477 57 A N 0.390 123.186 122.820 -0.040 0.000 1.877 57 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 57 A C 2.426 179.914 177.584 -0.161 0.000 1.186 57 A CA 2.028 53.992 52.037 -0.121 0.000 0.620 57 A CB -1.657 17.420 19.000 0.129 0.000 0.822 57 A HN 0.546 nan 8.150 nan 0.000 0.443 58 A N 0.486 123.255 122.820 -0.085 0.000 1.883 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 58 A C 1.748 179.253 177.584 -0.132 0.000 1.186 58 A CA 1.856 53.849 52.037 -0.073 0.000 0.624 58 A CB -0.726 18.261 19.000 -0.022 0.000 0.822 58 A HN 0.554 nan 8.150 nan 0.000 0.444 59 N N 0.576 119.158 118.700 -0.197 0.000 2.573 59 N HA -0.053 4.687 4.740 -0.000 0.000 0.187 59 N C 0.199 175.534 175.510 -0.292 0.000 1.107 59 N CA 0.614 53.531 53.050 -0.221 0.000 0.918 59 N CB -0.268 38.078 38.487 -0.236 0.000 0.966 59 N HN 0.495 nan 8.380 nan 0.000 0.448 60 N N -0.268 118.213 118.700 -0.366 0.000 2.338 60 N HA 0.123 4.863 4.740 -0.000 0.000 0.251 60 N C 0.610 176.083 175.510 -0.061 0.000 1.199 60 N CA 0.163 53.029 53.050 -0.307 0.000 0.879 60 N CB 1.036 39.141 38.487 -0.637 0.000 1.159 60 N HN 0.157 nan 8.380 nan 0.000 0.514 61 G N 1.315 110.078 108.800 -0.061 0.000 2.180 61 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 61 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 61 G C 0.282 175.205 174.900 0.039 0.000 0.989 61 G CA 0.089 45.184 45.100 -0.009 0.000 0.692 61 G HN 0.402 nan 8.290 nan 0.000 0.526 62 I N 0.589 121.184 120.570 0.042 0.000 2.648 62 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 62 I C 1.605 177.734 176.117 0.020 0.000 1.153 62 I CA 0.118 61.460 61.300 0.070 0.000 1.426 62 I CB 0.717 38.742 38.000 0.041 0.000 1.381 62 I HN 0.254 nan 8.210 nan 0.000 0.571 63 E N 4.447 124.653 120.200 0.010 0.000 2.190 63 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 63 E C 0.205 176.757 176.600 -0.080 0.000 0.978 63 E CA 0.331 56.712 56.400 -0.032 0.000 0.839 63 E CB 0.271 29.951 29.700 -0.034 0.000 0.787 63 E HN 0.702 nan 8.360 nan 0.000 0.473 64 A N 1.126 123.872 122.820 -0.123 0.000 2.455 64 A HA 0.568 4.888 4.320 -0.000 0.000 0.300 64 A C -1.734 175.779 177.584 -0.119 0.000 1.040 64 A CA -0.654 51.230 52.037 -0.255 0.000 0.697 64 A CB 1.502 20.078 19.000 -0.705 0.000 1.265 64 A HN 0.082 nan 8.150 nan 0.000 0.407 65 L N 1.660 122.871 121.223 -0.020 0.000 2.376 65 L HA 0.756 5.095 4.340 -0.000 0.000 0.275 65 L C -0.654 176.293 176.870 0.129 0.000 0.987 65 L CA 0.279 55.197 54.840 0.131 0.000 0.828 65 L CB 2.056 44.218 42.059 0.172 0.000 1.249 65 L HN 0.609 nan 8.230 nan 0.000 0.409 66 T N 6.420 121.106 114.554 0.219 0.000 2.770 66 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 66 T C -0.367 174.417 174.700 0.140 0.000 0.988 66 T CA -0.293 61.938 62.100 0.217 0.000 0.957 66 T CB 0.721 69.797 68.868 0.347 0.000 0.930 66 T HN 0.424 nan 8.240 nan 0.000 0.443 67 L N 3.594 124.845 121.223 0.048 0.000 2.317 67 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 67 L C -1.036 175.752 176.870 -0.137 0.000 1.024 67 L CA -1.191 53.588 54.840 -0.102 0.000 0.810 67 L CB 1.324 43.311 42.059 -0.121 0.000 1.240 67 L HN 0.653 nan 8.230 nan 0.000 0.427 68 Y N 2.460 122.456 120.300 -0.506 0.000 2.326 68 Y HA 0.618 5.168 4.550 0.000 0.000 0.329 68 Y C -0.247 175.388 175.900 -0.443 0.000 0.973 68 Y CA -0.851 56.926 58.100 -0.538 0.000 1.162 68 Y CB 1.645 39.407 38.460 -1.163 0.000 1.147 68 Y HN 0.618 nan 8.280 nan 0.000 0.456 69 A N 7.221 129.671 122.820 -0.618 0.000 2.343 69 A HA 0.321 4.641 4.320 -0.000 0.000 0.305 69 A C -1.153 176.130 177.584 -0.501 0.000 1.308 69 A CA -0.311 51.435 52.037 -0.486 0.000 0.949 69 A CB -0.713 18.055 19.000 -0.386 0.000 1.148 69 A HN 0.714 nan 8.150 nan 0.000 0.545 70 F N 3.432 123.165 119.950 -0.362 0.000 2.427 70 F HA 0.492 5.019 4.527 -0.000 0.000 0.352 70 F C 0.561 176.296 175.800 -0.108 0.000 1.100 70 F CA 0.202 58.101 58.000 -0.168 0.000 1.191 70 F CB 1.164 40.187 39.000 0.037 0.000 1.128 70 F HN 0.383 nan 8.300 nan 0.000 0.533 71 S N 3.446 118.613 115.700 -0.888 0.000 2.596 71 S HA 0.292 4.762 4.470 -0.000 0.000 0.318 71 S C 0.129 174.235 174.600 -0.823 0.000 1.097 71 S CA -0.688 57.164 58.200 -0.579 0.000 1.080 71 S CB 1.026 64.022 63.200 -0.340 0.000 0.991 71 S HN 0.701 nan 8.310 nan 0.000 0.471 72 S N 3.243 118.706 115.700 -0.394 0.000 2.803 72 S HA 0.104 4.574 4.470 -0.000 0.000 0.226 72 S C 0.439 174.974 174.600 -0.109 0.000 0.962 72 S CA 0.182 58.307 58.200 -0.125 0.000 0.968 72 S CB -0.240 63.038 63.200 0.129 0.000 0.786 72 S HN 0.773 nan 8.310 nan 0.000 0.527 94 D N -0.417 119.985 120.400 0.004 0.000 2.324 94 D HA 0.092 4.732 4.640 -0.000 0.000 0.212 94 D C 1.831 178.139 176.300 0.013 0.000 0.984 94 D CA 1.376 55.380 54.000 0.008 0.000 0.885 94 D CB 0.883 41.684 40.800 0.002 0.000 0.996 94 D HN 0.407 nan 8.370 nan 0.000 0.505 95 S N 0.283 115.990 115.700 0.012 0.000 2.377 95 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 95 S C 1.660 176.277 174.600 0.028 0.000 1.030 95 S CA 0.852 59.063 58.200 0.018 0.000 0.970 95 S CB 0.059 63.267 63.200 0.014 0.000 0.830 95 S HN 0.053 nan 8.310 nan 0.000 0.473 96 E N 1.068 121.282 120.200 0.023 0.000 2.110 96 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 96 E C 2.235 178.864 176.600 0.049 0.000 0.988 96 E CA 1.010 57.428 56.400 0.029 0.000 0.804 96 E CB -0.732 28.979 29.700 0.018 0.000 0.745 96 E HN 0.438 nan 8.360 nan 0.000 0.458 97 V N 2.142 122.084 119.914 0.047 0.000 2.568 97 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 97 V C 2.224 178.376 176.094 0.097 0.000 1.072 97 V CA 1.738 64.075 62.300 0.062 0.000 1.084 97 V CB -0.455 31.391 31.823 0.039 0.000 0.676 97 V HN 0.262 nan 8.190 nan 0.000 0.469 98 K N 0.123 120.575 120.400 0.086 0.000 2.007 98 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 98 K C 2.476 179.173 176.600 0.162 0.000 1.047 98 K CA 1.542 57.896 56.287 0.113 0.000 0.937 98 K CB -0.558 31.986 32.500 0.072 0.000 0.718 98 K HN 0.445 nan 8.250 nan 0.000 0.438 99 S N 1.594 117.383 115.700 0.149 0.000 2.383 99 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 99 S C 2.084 176.890 174.600 0.342 0.000 1.030 99 S CA 0.850 59.191 58.200 0.235 0.000 1.002 99 S CB -0.300 62.977 63.200 0.128 0.000 0.829 99 S HN 0.205 nan 8.310 nan 0.000 0.467 100 L N 0.286 121.622 121.223 0.189 0.000 1.976 100 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 100 L C 2.691 179.678 176.870 0.196 0.000 1.071 100 L CA 2.092 57.032 54.840 0.167 0.000 0.746 100 L CB -0.846 41.280 42.059 0.111 0.000 0.890 100 L HN 0.459 nan 8.230 nan 0.000 0.432 101 H N 0.458 119.580 119.070 0.087 0.000 2.319 101 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 101 H C 2.344 177.691 175.328 0.033 0.000 1.092 101 H CA 1.759 57.837 56.048 0.050 0.000 1.302 101 H CB 0.074 29.855 29.762 0.031 0.000 1.373 101 H HN 0.098 nan 8.280 nan 0.000 0.497 102 R N -0.893 119.631 120.500 0.041 0.000 2.200 102 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 102 R C 0.900 177.001 176.300 -0.332 0.000 1.127 102 R CA 1.461 57.479 56.100 -0.137 0.000 0.989 102 R CB -0.242 30.007 30.300 -0.085 0.000 0.869 102 R HN 0.585 nan 8.270 nan 0.000 0.459 103 H N -0.480 118.556 119.070 -0.056 0.000 2.519 103 H HA 0.123 4.679 4.556 -0.000 0.000 0.289 103 H C -0.044 175.240 175.328 -0.072 0.000 1.040 103 H CA -0.286 55.731 56.048 -0.051 0.000 1.165 103 H CB 0.029 29.779 29.762 -0.020 0.000 1.462 103 H HN 0.082 nan 8.280 nan 0.000 0.555 104 N N 0.248 118.897 118.700 -0.084 0.000 2.740 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 104 N C -1.326 174.170 175.510 -0.023 0.000 1.062 104 N CA 0.394 53.383 53.050 -0.102 0.000 0.704 104 N CB -1.359 37.073 38.487 -0.092 0.000 0.968 104 N HN 0.123 nan 8.380 nan 0.000 0.547 105 V N 0.772 120.699 119.914 0.021 0.000 2.532 105 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 105 V C 0.864 176.988 176.094 0.050 0.000 1.041 105 V CA -0.682 61.642 62.300 0.041 0.000 0.926 105 V CB 1.711 33.571 31.823 0.062 0.000 0.992 105 V HN 0.321 nan 8.190 nan 0.000 0.457 106 R N 3.472 123.993 120.500 0.035 0.000 2.294 106 R HA 0.640 4.980 4.340 -0.000 0.000 0.319 106 R C -1.251 175.072 176.300 0.037 0.000 0.984 106 R CA -0.557 55.567 56.100 0.040 0.000 0.861 106 R CB 1.164 31.475 30.300 0.018 0.000 1.104 106 R HN 0.608 nan 8.270 nan 0.000 0.451 107 L N 4.372 125.624 121.223 0.048 0.000 2.307 107 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 107 L C -1.102 175.792 176.870 0.039 0.000 1.023 107 L CA -0.290 54.576 54.840 0.044 0.000 0.810 107 L CB 1.267 43.357 42.059 0.052 0.000 1.231 107 L HN 0.652 nan 8.230 nan 0.000 0.423 108 R N 5.958 126.482 120.500 0.039 0.000 2.744 108 R HA 0.581 4.921 4.340 -0.000 0.000 0.279 108 R C -1.458 174.878 176.300 0.060 0.000 0.977 108 R CA -0.782 55.346 56.100 0.045 0.000 0.906 108 R CB 1.964 32.288 30.300 0.039 0.000 1.197 108 R HN 0.486 nan 8.270 nan 0.000 0.463 109 I N 4.514 125.127 120.570 0.071 0.000 2.355 109 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 109 I C 0.669 176.856 176.117 0.117 0.000 0.999 109 I CA -0.786 60.566 61.300 0.086 0.000 1.163 109 I CB 1.151 39.200 38.000 0.082 0.000 1.316 109 I HN 0.567 nan 8.210 nan 0.000 0.454 110 I N 3.104 123.766 120.570 0.153 0.000 2.498 110 I HA 1.009 5.179 4.170 -0.000 0.000 0.301 110 I C 0.319 176.626 176.117 0.317 0.000 0.984 110 I CA -0.264 61.191 61.300 0.258 0.000 1.204 110 I CB 2.027 40.186 38.000 0.265 0.000 1.362 110 I HN 0.658 nan 8.210 nan 0.000 0.471 111 G N 3.594 112.618 108.800 0.374 0.000 2.355 111 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.619 111 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.619 111 G C -1.581 172.925 174.900 -0.658 0.000 1.337 111 G CA -0.653 44.399 45.100 -0.079 0.000 0.993 111 G HN 0.951 nan 8.290 nan 0.000 0.599 112 D N 0.534 120.154 120.400 -1.300 0.000 2.498 112 D HA 0.395 5.035 4.640 -0.000 0.000 0.229 112 D C 1.874 177.700 176.300 -0.790 0.000 1.188 112 D CA 0.632 53.987 54.000 -1.075 0.000 1.028 112 D CB 0.052 40.084 40.800 -1.281 0.000 1.087 112 D HN 0.672 nan 8.370 nan 0.000 0.510 113 T N -1.273 112.865 114.554 -0.693 0.000 3.107 113 T HA -0.057 4.293 4.350 -0.000 0.000 0.249 113 T C 1.802 176.113 174.700 -0.647 0.000 1.096 113 T CA 0.320 61.754 62.100 -1.110 0.000 1.012 113 T CB -0.103 68.400 68.868 -0.609 0.000 0.977 113 T HN 0.193 nan 8.240 nan 0.000 0.527 114 S N 1.264 116.754 115.700 -0.351 0.000 2.500 114 S HA -0.068 4.402 4.470 -0.000 0.000 0.239 114 S C 2.012 176.548 174.600 -0.106 0.000 0.989 114 S CA 0.464 58.576 58.200 -0.146 0.000 0.951 114 S CB -0.433 62.744 63.200 -0.038 0.000 0.759 114 S HN 0.608 nan 8.310 nan 0.000 0.523 115 R N -1.108 119.301 120.500 -0.152 0.000 2.254 115 R HA 0.263 4.603 4.340 -0.000 0.000 0.193 115 R C -0.213 176.191 176.300 0.174 0.000 0.929 115 R CA -0.258 55.848 56.100 0.010 0.000 1.038 115 R CB 0.015 30.331 30.300 0.027 0.000 1.009 115 R HN 0.318 nan 8.270 nan 0.000 0.512 116 F N 2.501 122.430 119.950 -0.034 0.000 2.586 116 F HA -0.040 4.487 4.527 -0.000 0.000 0.335 116 F C 0.917 176.707 175.800 -0.018 0.000 1.210 116 F CA -0.995 56.987 58.000 -0.030 0.000 1.359 116 F CB -0.355 38.626 39.000 -0.031 0.000 1.142 116 F HN 0.173 nan 8.300 nan 0.000 0.606 117 N N -0.782 118.020 118.700 0.171 0.000 2.415 117 N HA 0.019 4.759 4.740 -0.000 0.000 0.248 117 N C 0.623 176.188 175.510 0.093 0.000 1.271 117 N CA 0.344 53.448 53.050 0.090 0.000 0.913 117 N CB 0.242 38.753 38.487 0.040 0.000 1.129 117 N HN 0.459 nan 8.380 nan 0.000 0.444 118 S N 0.242 115.978 115.700 0.060 0.000 2.442 118 S HA -0.203 4.267 4.470 -0.000 0.000 0.236 118 S C 1.681 176.308 174.600 0.046 0.000 1.007 118 S CA 0.651 58.881 58.200 0.050 0.000 0.965 118 S CB -0.409 62.811 63.200 0.034 0.000 0.773 118 S HN 0.691 nan 8.310 nan 0.000 0.504 119 R N 0.854 121.377 120.500 0.039 0.000 2.064 119 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 119 R C 2.158 178.482 176.300 0.040 0.000 1.144 119 R CA 1.350 57.468 56.100 0.029 0.000 0.932 119 R CB -0.516 29.794 30.300 0.016 0.000 0.833 119 R HN 0.291 nan 8.270 nan 0.000 0.429 120 L N 1.445 122.698 121.223 0.050 0.000 1.991 120 L HA -0.319 4.021 4.340 -0.000 0.000 0.221 120 L C 2.484 179.414 176.870 0.100 0.000 1.079 120 L CA 2.052 56.935 54.840 0.070 0.000 0.778 120 L CB -1.507 40.608 42.059 0.094 0.000 0.893 120 L HN 0.462 nan 8.230 nan 0.000 0.437 121 Q N -0.969 118.904 119.800 0.121 0.000 2.133 121 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 121 Q C 2.140 178.175 176.000 0.058 0.000 0.991 121 Q CA 1.935 57.793 55.803 0.091 0.000 0.867 121 Q CB -0.146 28.632 28.738 0.067 0.000 0.911 121 Q HN 0.562 nan 8.270 nan 0.000 0.417 122 E N 0.838 121.065 120.200 0.046 0.000 2.028 122 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 122 E C 1.998 178.616 176.600 0.029 0.000 0.988 122 E CA 0.677 57.095 56.400 0.031 0.000 0.799 122 E CB 0.128 29.842 29.700 0.024 0.000 0.755 122 E HN 0.251 nan 8.360 nan 0.000 0.447 123 R N 0.293 120.812 120.500 0.031 0.000 2.117 123 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 123 R C 2.468 178.787 176.300 0.032 0.000 1.143 123 R CA 1.653 57.768 56.100 0.025 0.000 0.968 123 R CB -0.423 29.891 30.300 0.023 0.000 0.863 123 R HN 0.324 nan 8.270 nan 0.000 0.444 124 I N 0.104 120.703 120.570 0.049 0.000 2.163 124 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 124 I C 2.781 178.922 176.117 0.040 0.000 1.081 124 I CA 1.207 62.540 61.300 0.055 0.000 1.353 124 I CB -0.352 37.696 38.000 0.080 0.000 1.054 124 I HN 0.146 nan 8.210 nan 0.000 0.407 125 R N 1.029 121.551 120.500 0.036 0.000 2.120 125 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 125 R C 2.305 178.615 176.300 0.017 0.000 1.123 125 R CA 1.174 57.290 56.100 0.027 0.000 0.975 125 R CB 0.065 30.380 30.300 0.025 0.000 0.866 125 R HN 0.199 nan 8.270 nan 0.000 0.446 126 K N 0.053 120.460 120.400 0.013 0.000 2.002 126 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 126 K C 2.056 178.652 176.600 -0.006 0.000 1.048 126 K CA 1.698 57.986 56.287 0.000 0.000 0.930 126 K CB -0.394 32.104 32.500 -0.003 0.000 0.714 126 K HN 0.119 nan 8.250 nan 0.000 0.438 127 S N 1.696 117.398 115.700 0.004 0.000 2.374 127 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 127 S C 1.849 176.458 174.600 0.015 0.000 1.037 127 S CA 1.418 59.622 58.200 0.007 0.000 1.024 127 S CB -0.213 62.999 63.200 0.021 0.000 0.861 127 S HN 0.395 nan 8.310 nan 0.000 0.456 128 E N 1.638 121.851 120.200 0.021 0.000 2.028 128 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 128 E C 2.542 179.154 176.600 0.020 0.000 0.988 128 E CA 0.984 57.400 56.400 0.026 0.000 0.799 128 E CB -0.377 29.340 29.700 0.029 0.000 0.755 128 E HN 0.514 nan 8.360 nan 0.000 0.447 129 A N 2.125 124.951 122.820 0.010 0.000 1.873 129 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 129 A C 2.283 179.866 177.584 -0.003 0.000 1.193 129 A CA 1.584 53.624 52.037 0.005 0.000 0.629 129 A CB -0.845 18.153 19.000 -0.002 0.000 0.826 129 A HN 0.268 nan 8.150 nan 0.000 0.447 130 L N 0.611 121.816 121.223 -0.030 0.000 2.103 130 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 130 L C 2.197 179.048 176.870 -0.032 0.000 1.080 130 L CA 3.216 58.000 54.840 -0.094 0.000 0.764 130 L CB -1.006 40.963 42.059 -0.150 0.000 0.890 130 L HN 0.575 nan 8.230 nan 0.000 0.435 131 T N -4.700 109.893 114.554 0.066 0.000 3.054 131 T HA 0.376 4.726 4.350 -0.000 0.000 0.255 131 T C 1.777 176.540 174.700 0.104 0.000 1.035 131 T CA 0.277 62.482 62.100 0.176 0.000 0.941 131 T CB -0.324 68.646 68.868 0.170 0.000 1.026 131 T HN 0.319 nan 8.240 nan 0.000 0.533 132 A N 1.837 124.694 122.820 0.062 0.000 1.997 132 A HA 0.099 4.419 4.320 -0.000 0.000 0.221 132 A C 2.421 180.027 177.584 0.037 0.000 1.172 132 A CA 1.759 53.819 52.037 0.038 0.000 0.645 132 A CB -1.392 17.624 19.000 0.026 0.000 0.813 132 A HN 0.638 nan 8.150 nan 0.000 0.454 133 G N -0.953 107.879 108.800 0.054 0.000 2.880 133 G HA2 0.053 4.013 3.960 -0.000 0.000 0.209 133 G HA3 0.053 4.013 3.960 -0.000 0.000 0.209 133 G C 0.384 175.303 174.900 0.030 0.000 1.157 133 G CA -0.317 44.807 45.100 0.041 0.000 0.779 133 G HN 0.456 nan 8.290 nan 0.000 0.539 134 N N 0.975 119.698 118.700 0.037 0.000 2.441 134 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 134 N C 1.272 176.777 175.510 -0.010 0.000 1.242 134 N CA 0.761 53.809 53.050 -0.005 0.000 0.898 134 N CB 1.258 39.739 38.487 -0.011 0.000 1.100 134 N HN 0.141 nan 8.380 nan 0.000 0.443 135 T N -2.829 111.710 114.554 -0.024 0.000 3.054 135 T HA 0.263 4.613 4.350 -0.000 0.000 0.255 135 T C 1.024 175.709 174.700 -0.024 0.000 1.035 135 T CA -0.435 61.651 62.100 -0.022 0.000 0.941 135 T CB 0.144 68.997 68.868 -0.024 0.000 1.026 135 T HN 0.418 nan 8.240 nan 0.000 0.533 136 G N 1.667 110.453 108.800 -0.024 0.000 2.630 136 G HA2 0.530 4.490 3.960 -0.000 0.000 0.223 136 G HA3 0.530 4.490 3.960 -0.000 0.000 0.223 136 G C -0.316 174.575 174.900 -0.015 0.000 1.434 136 G CA -1.056 44.032 45.100 -0.020 0.000 1.057 136 G HN 0.420 nan 8.290 nan 0.000 0.570 137 L N 0.279 121.496 121.223 -0.010 0.000 2.615 137 L HA 0.177 4.517 4.340 -0.000 0.000 0.284 137 L C 0.475 177.340 176.870 -0.008 0.000 1.237 137 L CA 0.619 55.455 54.840 -0.008 0.000 0.905 137 L CB 0.094 42.158 42.059 0.008 0.000 1.149 137 L HN 0.283 nan 8.230 nan 0.000 0.499 138 T N 7.082 121.618 114.554 -0.030 0.000 2.733 138 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 138 T C -0.500 174.183 174.700 -0.029 0.000 0.956 138 T CA -0.220 61.859 62.100 -0.034 0.000 0.987 138 T CB 0.449 69.275 68.868 -0.070 0.000 0.920 138 T HN 0.491 nan 8.240 nan 0.000 0.470 139 L N 5.327 126.553 121.223 0.005 0.000 2.280 139 L HA 0.502 4.842 4.340 -0.000 0.000 0.287 139 L C -0.633 176.256 176.870 0.031 0.000 1.023 139 L CA -0.391 54.465 54.840 0.026 0.000 0.819 139 L CB 0.554 42.639 42.059 0.043 0.000 1.212 139 L HN 0.495 nan 8.230 nan 0.000 0.420 140 N N 6.296 125.021 118.700 0.042 0.000 2.424 140 N HA 0.576 5.316 4.740 -0.000 0.000 0.271 140 N C -1.107 174.444 175.510 0.068 0.000 0.985 140 N CA -0.422 52.664 53.050 0.061 0.000 0.921 140 N CB 1.595 40.130 38.487 0.081 0.000 1.149 140 N HN 0.481 nan 8.380 nan 0.000 0.492 141 I N 1.495 122.101 120.570 0.060 0.000 2.406 141 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 141 I C -0.013 176.144 176.117 0.068 0.000 0.999 141 I CA -1.060 60.265 61.300 0.042 0.000 1.124 141 I CB 1.617 39.632 38.000 0.024 0.000 1.289 141 I HN 0.498 nan 8.210 nan 0.000 0.441 142 A N 5.383 128.247 122.820 0.073 0.000 2.366 142 A HA 0.747 5.067 4.320 -0.000 0.000 0.272 142 A C 0.013 177.652 177.584 0.090 0.000 1.135 142 A CA -0.278 51.848 52.037 0.148 0.000 0.804 142 A CB 0.470 19.637 19.000 0.279 0.000 1.064 142 A HN 0.858 nan 8.150 nan 0.000 0.499 143 A N 3.222 126.119 122.820 0.129 0.000 2.357 143 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 143 A C 0.240 177.882 177.584 0.097 0.000 1.121 143 A CA -0.468 51.632 52.037 0.105 0.000 0.742 143 A CB 0.113 19.223 19.000 0.184 0.000 1.181 143 A HN 1.736 nan 8.150 nan 0.000 0.454 144 N N 0.114 118.852 118.700 0.064 0.000 2.714 144 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 144 N C -0.942 174.497 175.510 -0.118 0.000 1.024 144 N CA 1.213 54.253 53.050 -0.017 0.000 0.726 144 N CB -1.650 36.837 38.487 0.000 0.000 0.908 144 N HN 0.855 nan 8.380 nan 0.000 0.542 145 Y N -0.202 120.094 120.300 -0.006 0.000 2.387 145 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 145 Y C 0.642 176.718 175.900 0.294 0.000 1.067 145 Y CA 0.062 58.232 58.100 0.116 0.000 1.114 145 Y CB 1.589 40.244 38.460 0.324 0.000 1.208 145 Y HN 0.202 nan 8.280 nan 0.000 0.458 146 G N 1.920 110.408 108.800 -0.521 0.000 2.682 146 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 146 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 146 G C 0.240 174.893 174.900 -0.411 0.000 1.391 146 G CA -0.378 44.632 45.100 -0.150 0.000 0.990 146 G HN 1.008 nan 8.290 nan 0.000 0.501 147 G N 0.453 109.253 108.800 0.000 0.000 2.403 147 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 147 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 147 G C 1.611 176.521 174.900 0.016 0.000 1.154 147 G CA 0.475 45.623 45.100 0.081 0.000 0.784 147 G HN 0.574 nan 8.290 nan 0.000 0.538 148 R N -0.940 119.582 120.500 0.037 0.000 2.075 148 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 148 R C 2.271 178.560 176.300 -0.018 0.000 1.126 148 R CA 1.361 57.476 56.100 0.025 0.000 0.963 148 R CB -0.422 29.910 30.300 0.055 0.000 0.858 148 R HN 0.574 nan 8.270 nan 0.000 0.435 149 W N 2.691 123.906 121.300 -0.141 0.000 2.358 149 W HA -0.192 4.468 4.660 0.000 0.000 0.303 149 W C 1.722 178.144 176.519 -0.161 0.000 1.208 149 W CA 1.517 58.772 57.345 -0.149 0.000 1.274 149 W CB -0.441 28.909 29.460 -0.183 0.000 1.138 149 W HN 0.013 nan 8.180 nan 0.000 0.515 150 D N 0.729 120.790 120.400 -0.565 0.000 2.116 150 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 150 D C 2.085 178.035 176.300 -0.584 0.000 0.998 150 D CA 2.472 56.002 54.000 -0.783 0.000 0.836 150 D CB -0.570 40.117 40.800 -0.188 0.000 0.951 150 D HN 0.354 nan 8.370 nan 0.000 0.449 151 I N -0.218 120.148 120.570 -0.339 0.000 2.202 151 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 151 I C 2.592 178.514 176.117 -0.326 0.000 1.091 151 I CA 0.461 61.589 61.300 -0.287 0.000 1.368 151 I CB -0.094 37.832 38.000 -0.122 0.000 1.058 151 I HN -0.055 nan 8.210 nan 0.000 0.410 152 V N 1.357 121.081 119.914 -0.316 0.000 2.255 152 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 152 V C 2.543 178.424 176.094 -0.354 0.000 1.051 152 V CA 2.375 64.511 62.300 -0.274 0.000 1.018 152 V CB -0.969 30.740 31.823 -0.190 0.000 0.641 152 V HN 0.592 nan 8.190 nan 0.000 0.445 153 Q N 1.556 121.005 119.800 -0.585 0.000 2.181 153 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 153 Q C 2.036 177.832 176.000 -0.339 0.000 0.980 153 Q CA 2.379 57.892 55.803 -0.482 0.000 0.862 153 Q CB -1.236 27.069 28.738 -0.721 0.000 0.905 153 Q HN 0.469 nan 8.270 nan 0.000 0.429 154 G N 0.443 109.021 108.800 -0.369 0.000 2.403 154 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 154 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 154 G C 1.437 176.163 174.900 -0.289 0.000 1.154 154 G CA 0.735 45.670 45.100 -0.274 0.000 0.784 154 G HN 0.264 nan 8.290 nan 0.000 0.538 155 V N 0.778 120.525 119.914 -0.278 0.000 2.295 155 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 155 V C 2.895 178.868 176.094 -0.202 0.000 1.049 155 V CA 1.943 64.103 62.300 -0.234 0.000 1.024 155 V CB -0.511 31.201 31.823 -0.185 0.000 0.648 155 V HN 0.306 nan 8.190 nan 0.000 0.447 156 R N -0.336 120.057 120.500 -0.177 0.000 2.103 156 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 156 R C 2.435 178.654 176.300 -0.135 0.000 1.142 156 R CA 1.940 57.961 56.100 -0.132 0.000 0.960 156 R CB -0.377 29.858 30.300 -0.108 0.000 0.858 156 R HN 0.611 nan 8.270 nan 0.000 0.439 157 Q N 0.302 120.006 119.800 -0.161 0.000 2.084 157 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 157 Q C 2.204 178.068 176.000 -0.227 0.000 0.978 157 Q CA 1.234 56.948 55.803 -0.148 0.000 0.844 157 Q CB -0.043 28.650 28.738 -0.076 0.000 0.898 157 Q HN 0.374 nan 8.270 nan 0.000 0.426 158 L N -0.281 120.740 121.223 -0.335 0.000 2.109 158 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 158 L C 2.452 179.216 176.870 -0.177 0.000 1.086 158 L CA 0.712 55.364 54.840 -0.312 0.000 0.760 158 L CB -0.554 41.303 42.059 -0.336 0.000 0.910 158 L HN 0.212 nan 8.230 nan 0.000 0.437 159 A N -0.096 122.635 122.820 -0.149 0.000 1.902 159 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 159 A C 2.196 179.733 177.584 -0.079 0.000 1.181 159 A CA 1.342 53.319 52.037 -0.100 0.000 0.623 159 A CB -0.321 18.627 19.000 -0.088 0.000 0.818 159 A HN 0.335 nan 8.150 nan 0.000 0.443 160 E N 0.376 120.529 120.200 -0.080 0.000 2.085 160 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 160 E C 1.895 178.464 176.600 -0.052 0.000 0.994 160 E CA 1.458 57.824 56.400 -0.056 0.000 0.801 160 E CB -0.367 29.304 29.700 -0.048 0.000 0.743 160 E HN 0.651 nan 8.360 nan 0.000 0.453 161 K N 0.494 120.853 120.400 -0.067 0.000 2.211 161 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 161 K C 2.229 178.799 176.600 -0.050 0.000 1.050 161 K CA 0.650 56.904 56.287 -0.055 0.000 0.945 161 K CB 0.041 32.499 32.500 -0.070 0.000 0.732 161 K HN -0.047 nan 8.250 nan 0.000 0.451 162 V N 1.227 121.106 119.914 -0.059 0.000 2.270 162 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 162 V C 2.352 178.424 176.094 -0.036 0.000 1.043 162 V CA 1.621 63.892 62.300 -0.048 0.000 1.014 162 V CB -0.404 31.387 31.823 -0.053 0.000 0.645 162 V HN 0.370 nan 8.190 nan 0.000 0.447 163 Q N -0.439 119.340 119.800 -0.036 0.000 2.308 163 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 163 Q C 1.737 177.724 176.000 -0.022 0.000 0.985 163 Q CA 1.167 56.954 55.803 -0.027 0.000 0.881 163 Q CB 0.059 28.781 28.738 -0.027 0.000 0.917 163 Q HN 0.573 nan 8.270 nan 0.000 0.443 164 Q N -1.274 118.512 119.800 -0.023 0.000 2.280 164 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 164 Q C 0.911 176.901 176.000 -0.016 0.000 0.903 164 Q CA 0.708 56.500 55.803 -0.018 0.000 0.948 164 Q CB 0.578 29.306 28.738 -0.017 0.000 1.058 164 Q HN 0.519 nan 8.270 nan 0.000 0.493 165 G N 1.643 110.432 108.800 -0.018 0.000 2.180 165 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 165 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 165 G C 0.840 175.731 174.900 -0.014 0.000 0.989 165 G CA 0.789 45.880 45.100 -0.015 0.000 0.692 165 G HN 0.390 nan 8.290 nan 0.000 0.526 166 N N -1.042 117.648 118.700 -0.017 0.000 2.402 166 N HA 0.141 4.881 4.740 -0.000 0.000 0.174 166 N C 0.631 176.130 175.510 -0.018 0.000 1.027 166 N CA 0.525 53.566 53.050 -0.015 0.000 0.891 166 N CB 0.427 38.906 38.487 -0.014 0.000 1.016 166 N HN 0.495 nan 8.380 nan 0.000 0.439 167 L N 2.026 123.234 121.223 -0.026 0.000 2.341 167 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 167 L C -0.900 175.952 176.870 -0.030 0.000 1.005 167 L CA -0.491 54.331 54.840 -0.031 0.000 0.818 167 L CB 1.688 43.718 42.059 -0.048 0.000 1.259 167 L HN -0.135 nan 8.230 nan 0.000 0.418 168 Q N 5.948 125.733 119.800 -0.025 0.000 2.296 168 Q HA 0.317 4.657 4.340 -0.000 0.000 0.257 168 Q C -1.835 174.150 176.000 -0.025 0.000 0.942 168 Q CA -2.066 53.724 55.803 -0.021 0.000 0.939 168 Q CB 1.490 30.220 28.738 -0.014 0.000 1.198 168 Q HN 0.450 nan 8.270 nan 0.000 0.429 169 P HA -0.250 nan 4.420 nan 0.000 0.219 169 P C 0.320 177.607 177.300 -0.021 0.000 1.151 169 P CA 1.794 64.877 63.100 -0.028 0.000 0.850 169 P CB 0.256 31.942 31.700 -0.024 0.000 0.784 170 D N -2.098 118.293 120.400 -0.015 0.000 2.349 170 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 170 D C 1.625 177.922 176.300 -0.006 0.000 1.029 170 D CA 0.455 54.450 54.000 -0.008 0.000 0.879 170 D CB -0.689 40.108 40.800 -0.005 0.000 0.906 170 D HN 0.212 nan 8.370 nan 0.000 0.528 171 Q N -0.138 119.656 119.800 -0.011 0.000 2.402 171 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 171 Q C 0.271 176.267 176.000 -0.007 0.000 0.919 171 Q CA -0.028 55.770 55.803 -0.007 0.000 0.923 171 Q CB 0.594 29.326 28.738 -0.010 0.000 1.048 171 Q HN 0.424 nan 8.270 nan 0.000 0.515 172 I N 3.249 123.809 120.570 -0.017 0.000 2.494 172 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 172 I C -0.180 175.941 176.117 0.006 0.000 1.106 172 I CA -0.228 61.059 61.300 -0.022 0.000 1.369 172 I CB 0.056 38.029 38.000 -0.045 0.000 1.410 172 I HN 0.142 nan 8.210 nan 0.000 0.523 173 D N 3.873 124.288 120.400 0.025 0.000 2.689 173 D HA 0.236 4.876 4.640 -0.000 0.000 0.255 173 D C 0.588 176.954 176.300 0.109 0.000 1.113 173 D CA -0.678 53.359 54.000 0.060 0.000 1.115 173 D CB 0.514 41.348 40.800 0.057 0.000 1.334 173 D HN 0.347 nan 8.370 nan 0.000 0.621 174 E N -0.439 119.862 120.200 0.169 0.000 2.031 174 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 174 E C 1.507 178.295 176.600 0.313 0.000 0.994 174 E CA 1.468 58.062 56.400 0.323 0.000 0.800 174 E CB -0.051 29.799 29.700 0.250 0.000 0.752 174 E HN 0.437 nan 8.360 nan 0.000 0.447 175 E N 0.680 120.998 120.200 0.197 0.000 2.086 175 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 175 E C 1.904 178.571 176.600 0.112 0.000 1.012 175 E CA 1.414 57.907 56.400 0.155 0.000 0.812 175 E CB -0.261 29.499 29.700 0.100 0.000 0.743 175 E HN 0.267 nan 8.360 nan 0.000 0.453 176 M N -0.112 119.534 119.600 0.077 0.000 2.077 176 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 176 M C 2.026 178.344 176.300 0.030 0.000 1.070 176 M CA 1.255 56.586 55.300 0.051 0.000 1.125 176 M CB -0.065 32.544 32.600 0.014 0.000 1.339 176 M HN 0.269 nan 8.290 nan 0.000 0.409 177 L N 1.259 122.448 121.223 -0.057 0.000 2.079 177 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 177 L C 1.861 178.516 176.870 -0.359 0.000 1.081 177 L CA 2.081 56.764 54.840 -0.262 0.000 0.752 177 L CB -1.304 40.507 42.059 -0.412 0.000 0.896 177 L HN 0.446 nan 8.230 nan 0.000 0.433 178 N N -0.858 117.760 118.700 -0.137 0.000 2.149 178 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 178 N C 1.673 177.136 175.510 -0.078 0.000 1.019 178 N CA 1.233 54.279 53.050 -0.007 0.000 0.857 178 N CB -0.067 38.638 38.487 0.364 0.000 0.997 178 N HN 0.418 nan 8.380 nan 0.000 0.426 179 Q N -0.868 118.858 119.800 -0.122 0.000 2.437 179 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 179 Q C 0.563 175.976 176.000 -0.977 0.000 0.972 179 Q CA 1.064 56.608 55.803 -0.433 0.000 0.903 179 Q CB -0.236 28.314 28.738 -0.314 0.000 0.967 179 Q HN 0.696 nan 8.270 nan 0.000 0.486 180 H N -1.251 117.512 119.070 -0.511 0.000 2.755 180 H HA 0.155 4.711 4.556 -0.000 0.000 0.273 180 H C 0.426 175.559 175.328 -0.325 0.000 1.055 180 H CA -0.256 55.529 56.048 -0.440 0.000 1.191 180 H CB 0.724 30.284 29.762 -0.335 0.000 1.536 180 H HN 0.028 nan 8.280 nan 0.000 0.529 181 V N -2.019 117.770 119.914 -0.207 0.000 2.997 181 V HA 0.259 4.379 4.120 -0.000 0.000 0.311 181 V C 0.711 176.870 176.094 0.109 0.000 1.066 181 V CA -1.386 60.830 62.300 -0.140 0.000 1.039 181 V CB 1.172 32.829 31.823 -0.277 0.000 1.081 181 V HN 0.134 nan 8.190 nan 0.000 0.467 182 C N 5.084 124.447 119.300 0.105 0.000 2.563 182 C HA 0.216 4.676 4.460 -0.000 0.000 0.411 182 C C 1.549 176.631 174.990 0.153 0.000 1.386 182 C CA 0.613 59.739 59.018 0.179 0.000 1.703 182 C CB -1.092 26.816 27.740 0.280 0.000 2.596 182 C HN 1.098 nan 8.230 nan 0.000 0.605 183 M N 1.593 121.240 119.600 0.079 0.000 2.899 183 M HA -0.196 4.284 4.480 -0.000 0.000 0.195 183 M C 1.230 177.516 176.300 -0.024 0.000 0.603 183 M CA 1.208 56.518 55.300 0.017 0.000 0.712 183 M CB -2.041 30.635 32.600 0.126 0.000 2.569 183 M HN 1.028 nan 8.290 nan 0.000 0.406 184 H N 1.099 120.197 119.070 0.047 0.000 2.489 184 H HA -0.053 4.503 4.556 -0.000 0.000 0.293 184 H C 1.689 177.041 175.328 0.040 0.000 1.066 184 H CA 1.631 57.707 56.048 0.046 0.000 1.305 184 H CB -0.370 29.391 29.762 -0.002 0.000 1.386 184 H HN 0.782 nan 8.280 nan 0.000 0.551 185 E N 1.895 121.802 120.200 -0.489 0.000 2.358 185 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 185 E C 0.759 177.309 176.600 -0.083 0.000 1.010 185 E CA -0.064 56.203 56.400 -0.222 0.000 0.856 185 E CB -0.146 29.400 29.700 -0.257 0.000 0.795 185 E HN 0.456 nan 8.360 nan 0.000 0.504 186 L N 1.114 122.303 121.223 -0.056 0.000 2.416 186 L HA 0.480 4.820 4.340 -0.000 0.000 0.262 186 L C 0.686 177.600 176.870 0.073 0.000 1.093 186 L CA -0.795 54.041 54.840 -0.007 0.000 0.801 186 L CB 0.851 42.890 42.059 -0.034 0.000 1.191 186 L HN -0.047 nan 8.230 nan 0.000 0.459 187 A N 1.873 124.741 122.820 0.079 0.000 2.507 187 A HA 0.317 4.637 4.320 -0.000 0.000 0.235 187 A C -2.175 175.533 177.584 0.207 0.000 1.070 187 A CA -0.819 51.288 52.037 0.117 0.000 0.768 187 A CB -0.806 18.251 19.000 0.095 0.000 1.011 187 A HN 0.452 nan 8.150 nan 0.000 0.502 188 P HA 0.126 nan 4.420 nan 0.000 0.269 188 P C -0.334 176.991 177.300 0.040 0.000 1.215 188 P CA -0.146 63.019 63.100 0.108 0.000 0.780 188 P CB 0.272 32.030 31.700 0.097 0.000 0.898 189 V N 3.526 123.345 119.914 -0.159 0.000 2.493 189 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 189 V C 1.457 177.474 176.094 -0.128 0.000 1.016 189 V CA 0.972 63.048 62.300 -0.374 0.000 1.097 189 V CB -0.340 31.212 31.823 -0.452 0.000 0.947 189 V HN 0.567 nan 8.190 nan 0.000 0.479 190 D N 3.146 123.480 120.400 -0.110 0.000 2.216 190 D HA 0.120 4.760 4.640 -0.000 0.000 0.208 190 D C 0.239 176.441 176.300 -0.163 0.000 0.960 190 D CA 0.794 54.719 54.000 -0.126 0.000 0.861 190 D CB 0.769 41.343 40.800 -0.377 0.000 0.985 190 D HN 0.374 nan 8.370 nan 0.000 0.493 191 L N 0.515 121.617 121.223 -0.203 0.000 2.482 191 L HA 0.371 4.711 4.340 -0.000 0.000 0.263 191 L C -1.665 175.151 176.870 -0.090 0.000 0.957 191 L CA -0.673 54.089 54.840 -0.132 0.000 0.836 191 L CB 2.489 44.406 42.059 -0.237 0.000 1.324 191 L HN -0.354 nan 8.230 nan 0.000 0.406 192 V N 6.108 125.981 119.914 -0.069 0.000 2.448 192 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 192 V C -0.133 175.893 176.094 -0.113 0.000 1.025 192 V CA -0.328 61.930 62.300 -0.069 0.000 0.859 192 V CB 1.643 33.426 31.823 -0.066 0.000 0.988 192 V HN 0.635 nan 8.190 nan 0.000 0.431 193 I N 5.106 125.602 120.570 -0.122 0.000 2.404 193 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 193 I C 0.018 176.029 176.117 -0.175 0.000 0.992 193 I CA -0.544 60.679 61.300 -0.127 0.000 1.149 193 I CB 1.696 39.576 38.000 -0.200 0.000 1.315 193 I HN 0.518 nan 8.210 nan 0.000 0.446 194 R N 4.618 125.035 120.500 -0.137 0.000 2.409 194 R HA 0.470 4.810 4.340 -0.000 0.000 0.313 194 R C -0.415 175.908 176.300 0.038 0.000 0.953 194 R CA -0.390 55.681 56.100 -0.049 0.000 0.849 194 R CB 1.458 31.829 30.300 0.118 0.000 1.171 194 R HN 0.808 nan 8.270 nan 0.000 0.458 195 T N 0.273 114.814 114.554 -0.022 0.000 2.862 195 T HA 0.551 4.901 4.350 -0.000 0.000 0.276 195 T C 1.029 175.794 174.700 0.108 0.000 0.974 195 T CA 0.259 62.403 62.100 0.074 0.000 0.966 195 T CB 1.633 70.561 68.868 0.100 0.000 1.072 195 T HN 0.795 nan 8.240 nan 0.000 0.538 196 G N -0.778 108.110 108.800 0.146 0.000 2.175 196 G HA2 0.151 4.111 3.960 -0.000 0.000 0.244 196 G HA3 0.151 4.111 3.960 -0.000 0.000 0.244 196 G C 1.248 176.204 174.900 0.093 0.000 0.982 196 G CA 0.594 45.770 45.100 0.127 0.000 0.641 196 G HN 2.345 nan 8.290 nan 0.000 0.527 197 G N -0.685 108.180 108.800 0.109 0.000 2.284 197 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 197 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 197 G C 0.191 175.084 174.900 -0.011 0.000 1.012 197 G CA 1.030 46.172 45.100 0.069 0.000 0.618 197 G HN 1.040 nan 8.290 nan 0.000 0.521 198 E N 0.506 120.688 120.200 -0.029 0.000 2.354 198 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 198 E C -0.280 176.277 176.600 -0.072 0.000 1.036 198 E CA -0.302 56.022 56.400 -0.127 0.000 0.876 198 E CB 0.237 29.829 29.700 -0.179 0.000 1.009 198 E HN 0.641 nan 8.360 nan 0.000 0.416 199 H N 3.632 122.427 119.070 -0.458 0.000 2.423 199 H HA 0.288 4.844 4.556 -0.000 0.000 0.227 199 H C -0.301 174.685 175.328 -0.570 0.000 1.596 199 H CA -0.366 55.076 56.048 -1.009 0.000 1.207 199 H CB 0.233 29.467 29.762 -0.880 0.000 1.595 199 H HN 0.117 nan 8.280 nan 0.000 0.534 200 R N 0.373 120.800 120.500 -0.122 0.000 2.739 200 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 200 R C -0.005 176.364 176.300 0.114 0.000 1.010 200 R CA -0.925 55.180 56.100 0.009 0.000 0.897 200 R CB 1.528 31.806 30.300 -0.038 0.000 1.236 200 R HN 0.142 nan 8.270 nan 0.000 0.466 201 I N 0.614 121.250 120.570 0.110 0.000 2.876 201 I HA -0.046 4.124 4.170 -0.000 0.000 0.264 201 I C 0.397 176.564 176.117 0.083 0.000 1.204 201 I CA 0.874 62.242 61.300 0.113 0.000 1.485 201 I CB -0.809 37.248 38.000 0.095 0.000 1.103 201 I HN 0.683 nan 8.210 nan 0.000 0.446 202 S N 2.461 118.211 115.700 0.083 0.000 3.549 202 S HA -0.270 4.200 4.470 -0.000 0.000 0.366 202 S C 0.747 175.467 174.600 0.200 0.000 1.012 202 S CA 0.940 59.237 58.200 0.161 0.000 1.141 202 S CB -1.819 61.509 63.200 0.214 0.000 0.910 202 S HN 0.675 nan 8.310 nan 0.000 0.471 203 N N -1.235 117.555 118.700 0.151 0.000 2.725 203 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 203 N C -0.117 175.519 175.510 0.210 0.000 1.103 203 N CA 1.277 54.426 53.050 0.164 0.000 0.707 203 N CB -1.393 37.199 38.487 0.174 0.000 1.043 203 N HN 0.577 nan 8.380 nan 0.000 0.553 204 F N 0.657 120.542 119.950 -0.109 0.000 2.173 204 F HA 0.480 5.007 4.527 0.000 0.000 0.219 204 F C 0.840 176.702 175.800 0.103 0.000 0.794 204 F CA -0.585 57.240 58.000 -0.291 0.000 1.131 204 F CB -0.412 38.198 39.000 -0.649 0.000 2.087 204 F HN 0.010 nan 8.300 nan 0.000 0.628 205 L N 2.072 122.806 121.223 -0.814 0.000 2.514 205 L HA -0.024 4.316 4.340 -0.000 0.000 0.280 205 L C 0.583 177.359 176.870 -0.157 0.000 1.223 205 L CA 0.211 54.775 54.840 -0.461 0.000 0.864 205 L CB -0.083 41.506 42.059 -0.783 0.000 1.118 205 L HN 0.598 nan 8.230 nan 0.000 0.494 206 L N 1.881 123.104 121.223 -0.000 0.000 2.666 206 L HA 0.026 4.366 4.340 -0.000 0.000 0.184 206 L C 1.818 178.710 176.870 0.037 0.000 1.092 206 L CA 0.131 54.983 54.840 0.020 0.000 0.857 206 L CB -0.427 41.672 42.059 0.067 0.000 1.281 206 L HN 0.778 nan 8.230 nan 0.000 0.489 207 W N 2.176 123.438 121.300 -0.064 0.000 2.358 207 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 207 W C 1.874 178.353 176.519 -0.067 0.000 1.208 207 W CA 1.777 59.087 57.345 -0.058 0.000 1.274 207 W CB 0.008 29.447 29.460 -0.034 0.000 1.138 207 W HN 0.258 nan 8.180 nan 0.000 0.515 208 Q N 0.540 120.447 119.800 0.179 0.000 2.364 208 Q HA -0.105 4.234 4.340 -0.000 0.000 0.207 208 Q C 1.851 177.799 176.000 -0.087 0.000 0.970 208 Q CA 1.751 57.590 55.803 0.059 0.000 0.888 208 Q CB -0.577 28.167 28.738 0.009 0.000 0.951 208 Q HN 0.618 nan 8.270 nan 0.000 0.469 209 I N -4.349 116.139 120.570 -0.137 0.000 3.904 209 I HA 0.410 4.580 4.170 -0.000 0.000 0.333 209 I C 1.495 177.493 176.117 -0.198 0.000 1.361 209 I CA -0.042 61.169 61.300 -0.149 0.000 1.116 209 I CB 0.032 37.947 38.000 -0.142 0.000 1.028 209 I HN -0.059 nan 8.210 nan 0.000 0.398 210 A N 1.477 124.106 122.820 -0.317 0.000 1.958 210 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 210 A C 1.580 178.719 177.584 -0.741 0.000 1.178 210 A CA 1.963 53.643 52.037 -0.595 0.000 0.642 210 A CB -0.873 17.620 19.000 -0.844 0.000 0.816 210 A HN 0.699 nan 8.150 nan 0.000 0.453 211 Y N -1.737 118.514 120.300 -0.082 0.000 2.588 211 Y HA 0.571 5.121 4.550 -0.000 0.000 0.247 211 Y C 1.166 177.069 175.900 0.005 0.000 1.157 211 Y CA -0.632 57.447 58.100 -0.035 0.000 1.215 211 Y CB -0.266 38.178 38.460 -0.027 0.000 1.245 211 Y HN 0.328 nan 8.280 nan 0.000 0.534 212 A N 0.721 123.583 122.820 0.069 0.000 2.386 212 A HA 0.302 4.622 4.320 -0.000 0.000 0.248 212 A C 0.106 177.749 177.584 0.098 0.000 1.082 212 A CA -0.347 51.735 52.037 0.075 0.000 0.789 212 A CB 0.222 19.210 19.000 -0.020 0.000 1.025 212 A HN 0.304 nan 8.150 nan 0.000 0.490 213 E N 0.729 121.033 120.200 0.174 0.000 2.338 213 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 213 E C -1.144 175.499 176.600 0.072 0.000 1.029 213 E CA 0.078 56.588 56.400 0.183 0.000 0.872 213 E CB 0.366 30.302 29.700 0.394 0.000 1.015 213 E HN 0.449 nan 8.360 nan 0.000 0.417 214 L N 5.176 126.402 121.223 0.006 0.000 2.305 214 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 214 L C -1.021 175.704 176.870 -0.242 0.000 1.013 214 L CA -1.086 53.647 54.840 -0.178 0.000 0.819 214 L CB 0.888 42.842 42.059 -0.174 0.000 1.227 214 L HN 0.630 nan 8.230 nan 0.000 0.417 215 Y N 3.940 123.940 120.300 -0.501 0.000 2.326 215 Y HA 0.552 5.102 4.550 -0.000 0.000 0.331 215 Y C -1.271 174.320 175.900 -0.515 0.000 0.962 215 Y CA -0.718 57.166 58.100 -0.359 0.000 1.167 215 Y CB 1.122 39.507 38.460 -0.124 0.000 1.148 215 Y HN 0.298 nan 8.280 nan 0.000 0.463 216 F N 3.665 123.371 119.950 -0.407 0.000 2.458 216 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 216 F C 0.263 175.860 175.800 -0.338 0.000 1.114 216 F CA -0.684 57.142 58.000 -0.291 0.000 0.987 216 F CB 2.165 40.934 39.000 -0.385 0.000 1.130 216 F HN 0.365 nan 8.300 nan 0.000 0.458 217 T N 1.008 115.607 114.554 0.075 0.000 2.893 217 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 217 T C 0.326 175.125 174.700 0.164 0.000 1.028 217 T CA -0.681 61.477 62.100 0.097 0.000 0.995 217 T CB 1.165 70.168 68.868 0.226 0.000 1.051 217 T HN 0.519 nan 8.240 nan 0.000 0.470 218 D N 1.794 122.281 120.400 0.144 0.000 2.317 218 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 218 D C 0.923 177.314 176.300 0.151 0.000 0.966 218 D CA 0.491 54.571 54.000 0.133 0.000 0.876 218 D CB -0.057 40.804 40.800 0.101 0.000 0.927 218 D HN 0.353 nan 8.370 nan 0.000 0.519 219 V N 2.261 122.284 119.914 0.181 0.000 2.617 219 V HA -0.096 4.024 4.120 -0.000 0.000 0.304 219 V C 0.919 177.143 176.094 0.217 0.000 1.040 219 V CA 0.022 62.443 62.300 0.201 0.000 1.149 219 V CB 0.321 32.290 31.823 0.243 0.000 0.914 219 V HN 0.042 nan 8.190 nan 0.000 0.487 220 L N 4.962 126.309 121.223 0.207 0.000 2.397 220 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 220 L C 1.444 178.414 176.870 0.167 0.000 1.148 220 L CA -0.169 54.801 54.840 0.217 0.000 0.825 220 L CB 0.436 42.666 42.059 0.285 0.000 1.117 220 L HN 0.853 nan 8.230 nan 0.000 0.456 221 W N 4.099 125.393 121.300 -0.009 0.000 2.304 221 W HA -0.162 4.497 4.660 -0.000 0.000 0.315 221 W C -0.859 175.579 176.519 -0.134 0.000 1.233 221 W CA 1.734 59.037 57.345 -0.071 0.000 1.261 221 W CB -0.983 28.416 29.460 -0.102 0.000 1.150 221 W HN 0.500 nan 8.180 nan 0.000 0.494 222 P HA -0.155 nan 4.420 nan 0.000 0.217 222 P C 0.806 177.710 177.300 -0.659 0.000 1.148 222 P CA 2.144 64.707 63.100 -0.895 0.000 0.828 222 P CB -0.316 30.302 31.700 -1.805 0.000 0.783 223 D N -2.292 117.882 120.400 -0.377 0.000 2.339 223 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 223 D C 0.191 176.406 176.300 -0.143 0.000 1.050 223 D CA -0.013 53.905 54.000 -0.137 0.000 0.856 223 D CB -0.353 40.488 40.800 0.069 0.000 0.922 223 D HN 0.181 nan 8.370 nan 0.000 0.518 224 F N 3.312 123.019 119.950 -0.406 0.000 2.462 224 F HA 0.125 4.652 4.527 -0.000 0.000 0.360 224 F C 0.386 175.934 175.800 -0.420 0.000 1.134 224 F CA -0.745 57.030 58.000 -0.375 0.000 1.148 224 F CB 0.272 39.003 39.000 -0.449 0.000 1.147 224 F HN -0.178 nan 8.300 nan 0.000 0.550 225 D N 2.753 122.802 120.400 -0.585 0.000 2.650 225 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 225 D C 0.782 176.766 176.300 -0.527 0.000 1.135 225 D CA -0.477 53.260 54.000 -0.439 0.000 1.099 225 D CB 0.377 41.021 40.800 -0.261 0.000 1.273 225 D HN 0.362 nan 8.370 nan 0.000 0.628 226 E N -0.737 119.260 120.200 -0.338 0.000 2.114 226 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 226 E C 1.842 178.157 176.600 -0.475 0.000 1.008 226 E CA 1.959 58.101 56.400 -0.429 0.000 0.810 226 E CB -0.205 29.462 29.700 -0.056 0.000 0.739 226 E HN 0.386 nan 8.360 nan 0.000 0.456 227 Q N 0.356 119.980 119.800 -0.294 0.000 2.167 227 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 227 Q C 1.510 177.340 176.000 -0.284 0.000 0.970 227 Q CA 1.195 56.870 55.803 -0.213 0.000 0.855 227 Q CB 0.051 28.713 28.738 -0.127 0.000 0.911 227 Q HN 0.300 nan 8.270 nan 0.000 0.438 228 D N -0.611 119.512 120.400 -0.461 0.000 2.097 228 D HA -0.123 4.516 4.640 -0.000 0.000 0.197 228 D C 1.481 177.449 176.300 -0.553 0.000 0.984 228 D CA 0.771 54.436 54.000 -0.557 0.000 0.826 228 D CB -0.169 40.030 40.800 -1.003 0.000 0.973 228 D HN 0.165 nan 8.370 nan 0.000 0.460 229 F N 2.292 121.646 119.950 -0.993 0.000 2.134 229 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 229 F C 2.220 177.736 175.800 -0.472 0.000 1.097 229 F CA 1.167 58.784 58.000 -0.638 0.000 1.264 229 F CB -0.325 38.103 39.000 -0.952 0.000 1.001 229 F HN -0.046 nan 8.300 nan 0.000 0.479 230 E N -0.650 119.368 120.200 -0.303 0.000 2.077 230 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 230 E C 2.504 179.087 176.600 -0.028 0.000 0.989 230 E CA 1.019 57.373 56.400 -0.078 0.000 0.800 230 E CB -0.756 28.931 29.700 -0.021 0.000 0.746 230 E HN 0.508 nan 8.360 nan 0.000 0.452 231 G N 1.290 110.053 108.800 -0.062 0.000 2.440 231 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 231 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 231 G C 1.697 176.550 174.900 -0.078 0.000 1.154 231 G CA 0.946 46.039 45.100 -0.012 0.000 0.767 231 G HN 0.351 nan 8.290 nan 0.000 0.552 232 A N 0.521 123.199 122.820 -0.237 0.000 1.898 232 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 232 A C 2.434 179.867 177.584 -0.251 0.000 1.181 232 A CA 1.163 52.780 52.037 -0.701 0.000 0.620 232 A CB -0.393 18.195 19.000 -0.687 0.000 0.819 232 A HN 0.344 nan 8.150 nan 0.000 0.442 233 L N -0.265 120.949 121.223 -0.016 0.000 2.083 233 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 233 L C 2.102 179.064 176.870 0.155 0.000 1.083 233 L CA 1.237 56.126 54.840 0.081 0.000 0.752 233 L CB -0.620 41.444 42.059 0.008 0.000 0.899 233 L HN 0.363 nan 8.230 nan 0.000 0.433 234 N N 0.136 118.894 118.700 0.096 0.000 2.331 234 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 234 N C 1.852 177.425 175.510 0.105 0.000 1.019 234 N CA 1.235 54.351 53.050 0.110 0.000 0.881 234 N CB -0.205 38.330 38.487 0.080 0.000 0.972 234 N HN 0.272 nan 8.380 nan 0.000 0.435 235 A N 0.502 123.378 122.820 0.094 0.000 1.877 235 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 235 A C 2.099 179.764 177.584 0.137 0.000 1.186 235 A CA 0.952 53.069 52.037 0.133 0.000 0.620 235 A CB -0.945 18.185 19.000 0.218 0.000 0.822 235 A HN 0.302 nan 8.150 nan 0.000 0.443 236 F N 1.057 121.020 119.950 0.022 0.000 2.075 236 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 236 F C 2.527 178.365 175.800 0.063 0.000 1.113 236 F CA 1.372 59.400 58.000 0.047 0.000 1.218 236 F CB -0.563 38.463 39.000 0.043 0.000 0.984 236 F HN 0.251 nan 8.300 nan 0.000 0.472 237 A N 0.636 123.527 122.820 0.119 0.000 1.892 237 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 237 A C 1.878 179.405 177.584 -0.095 0.000 1.188 237 A CA 2.400 54.443 52.037 0.009 0.000 0.631 237 A CB -1.323 17.768 19.000 0.153 0.000 0.822 237 A HN 0.647 nan 8.150 nan 0.000 0.447 238 N N -1.192 117.485 118.700 -0.039 0.000 2.457 238 N HA -0.008 4.732 4.740 -0.000 0.000 0.180 238 N C 1.820 177.288 175.510 -0.070 0.000 1.050 238 N CA 0.578 53.606 53.050 -0.037 0.000 0.906 238 N CB -0.028 38.463 38.487 0.007 0.000 0.968 238 N HN 0.426 nan 8.380 nan 0.000 0.445 239 R N 0.648 121.079 120.500 -0.115 0.000 2.080 239 R HA 0.064 4.404 4.340 -0.000 0.000 0.222 239 R C 0.905 177.102 176.300 -0.173 0.000 1.107 239 R CA 0.512 56.545 56.100 -0.113 0.000 0.980 239 R CB -0.045 30.203 30.300 -0.086 0.000 0.879 239 R HN 0.382 nan 8.270 nan 0.000 0.439 240 E N 0.000 120.005 120.200 -0.325 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.222 56.400 -0.297 0.000 0.976 240 E CB 0.000 29.386 29.700 -0.524 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440