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 1utj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM SSTADXSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 17 V N 4.933 124.855 119.914 0.013 0.000 2.398 17 V HA 0.304 nan 4.120 nan 0.000 0.286 17 V C 0.264 176.370 176.094 0.019 0.000 1.026 17 V CA -1.536 60.776 62.300 0.020 0.000 0.868 17 V CB 0.786 32.632 31.823 0.038 0.000 0.982 17 V HN 1.018 9.224 8.190 0.028 0.000 0.443 18 G N 5.979 114.786 108.800 0.012 0.000 2.143 18 G HA2 -0.332 nan 3.960 nan 0.000 0.248 18 G HA3 -0.332 nan 3.960 nan 0.000 0.248 18 G C -0.523 174.386 174.900 0.015 0.000 0.991 18 G CA 0.317 45.426 45.100 0.015 0.000 0.689 18 G HN 0.603 8.899 8.290 0.010 0.000 0.522 19 G N -0.754 108.031 108.800 -0.025 0.000 2.641 19 G HA2 0.522 nan 3.960 nan 0.000 0.239 19 G HA3 0.522 nan 3.960 nan 0.000 0.239 19 G C -1.738 173.150 174.900 -0.020 0.000 1.402 19 G CA -0.995 44.043 45.100 -0.104 0.000 1.046 19 G HN -0.680 7.561 8.290 -0.033 0.029 0.565 20 Y N -6.313 113.986 120.300 -0.002 0.000 2.581 20 Y HA 0.441 nan 4.550 nan 0.000 0.345 20 Y C -2.141 173.754 175.900 -0.008 0.000 1.036 20 Y CA -3.366 54.732 58.100 -0.002 0.000 1.042 20 Y CB 2.067 40.528 38.460 0.002 0.000 1.289 20 Y HN 0.030 7.811 8.280 -0.832 0.000 0.471 21 E N 1.850 122.158 120.200 0.181 0.000 2.366 21 E HA -0.032 nan 4.350 nan 0.000 0.266 21 E C -0.498 176.225 176.600 0.205 0.000 1.015 21 E CA -0.384 56.083 56.400 0.111 0.000 0.906 21 E CB 0.367 30.139 29.700 0.120 0.000 0.979 21 E HN 0.275 8.762 8.360 0.212 0.000 0.443 22 c N 7.721 126.388 118.600 0.112 0.000 2.679 22 c HA -0.103 nan 4.570 nan 0.000 0.417 22 c C -0.609 173.570 174.090 0.147 0.000 1.302 22 c CA 0.799 57.215 56.329 0.144 0.000 1.973 22 c CB 0.590 43.126 42.510 0.042 0.000 2.715 22 c HN 0.416 8.649 8.230 0.004 0.000 0.628 23 K N 1.883 122.327 120.400 0.074 0.000 2.401 23 K HA 0.143 nan 4.320 nan 0.000 0.278 23 K C -1.849 174.627 176.600 -0.206 0.000 1.018 23 K CA -2.535 53.725 56.287 -0.046 0.000 0.981 23 K CB -0.475 32.021 32.500 -0.006 0.000 0.933 23 K HN 0.166 8.485 8.250 0.115 0.000 0.477 24 P HA -0.170 nan 4.420 nan 0.000 0.261 24 P C -1.158 175.878 177.300 -0.441 0.000 1.183 24 P CA 1.376 63.914 63.100 -0.935 0.000 0.761 24 P CB -0.242 30.861 31.700 -0.995 0.000 0.785 25 Y N -0.699 119.609 120.300 0.014 0.000 4.668 25 Y HA -0.405 nan 4.550 nan 0.000 0.234 25 Y C 0.508 176.442 175.900 0.057 0.000 1.056 25 Y CA 0.713 58.869 58.100 0.094 0.000 2.025 25 Y CB -2.954 35.613 38.460 0.179 0.000 1.613 25 Y HN 0.604 8.654 8.280 -0.383 0.000 0.653 26 S N -1.199 114.565 115.700 0.105 0.000 2.522 26 S HA -0.179 nan 4.470 nan 0.000 0.227 26 S C 0.567 175.219 174.600 0.087 0.000 0.986 26 S CA 1.753 60.009 58.200 0.093 0.000 0.929 26 S CB 0.677 63.918 63.200 0.068 0.000 0.769 26 S HN -0.199 8.084 8.310 0.030 0.044 0.529 27 Q N -0.058 119.762 119.800 0.032 0.000 2.943 27 Q HA 0.481 nan 4.340 nan 0.000 0.327 27 Q C -1.659 174.202 176.000 -0.232 0.000 0.937 27 Q CA -3.358 52.373 55.803 -0.120 0.000 0.914 27 Q CB -0.918 27.699 28.738 -0.201 0.000 1.339 27 Q HN 0.037 8.284 8.270 0.044 0.049 0.417 28 P HA -0.108 nan 4.420 nan 0.000 0.228 28 P C 0.282 177.609 177.300 0.045 0.000 1.151 28 P CA 1.642 64.787 63.100 0.076 0.000 0.770 28 P CB -0.160 31.622 31.700 0.138 0.000 0.786 29 H N -5.853 113.289 119.070 0.120 0.000 2.551 29 H HA 0.140 nan 4.556 nan 0.000 0.266 29 H C -0.027 175.376 175.328 0.125 0.000 0.964 29 H CA -0.419 55.696 56.048 0.111 0.000 1.180 29 H CB -1.073 28.741 29.762 0.087 0.000 1.408 29 H HN -0.009 7.924 8.280 -0.466 0.068 0.563 30 Q N 1.889 121.491 119.800 -0.330 0.000 2.289 30 Q HA -0.080 nan 4.340 nan 0.000 0.273 30 Q C -1.315 174.783 176.000 0.163 0.000 1.029 30 Q CA 0.722 56.479 55.803 -0.077 0.000 0.896 30 Q CB 0.068 28.684 28.738 -0.203 0.000 1.182 30 Q HN -0.474 7.286 8.270 -0.584 0.159 0.385 31 V N 0.443 120.492 119.914 0.224 0.000 2.960 31 V HA 0.845 nan 4.120 nan 0.000 0.315 31 V C -2.034 174.251 176.094 0.318 0.000 1.087 31 V CA -3.491 58.957 62.300 0.247 0.000 0.982 31 V CB 3.249 35.159 31.823 0.145 0.000 1.039 31 V HN 0.124 8.430 8.190 0.194 0.000 0.437 32 S N 0.361 116.168 115.700 0.178 0.000 2.449 32 S HA 0.644 nan 4.470 nan 0.000 0.310 32 S C -0.706 173.844 174.600 -0.084 0.000 1.096 32 S CA -1.852 56.408 58.200 0.099 0.000 1.095 32 S CB 1.478 64.537 63.200 -0.233 0.000 1.007 32 S HN 0.200 8.570 8.310 0.101 0.000 0.474 33 L N 6.451 127.510 121.223 -0.273 0.000 2.276 33 L HA 0.528 nan 4.340 nan 0.000 0.286 33 L C -1.787 174.823 176.870 -0.432 0.000 1.061 33 L CA -0.693 53.881 54.840 -0.443 0.000 0.807 33 L CB 0.290 41.864 42.059 -0.809 0.000 1.177 33 L HN 0.890 8.924 8.230 -0.326 0.000 0.429 38 G N 4.931 113.683 108.800 -0.081 0.000 3.206 38 G HA2 -0.325 nan 3.960 nan 0.000 0.217 38 G HA3 -0.325 nan 3.960 nan 0.000 0.217 38 G C -1.524 173.112 174.900 -0.441 0.000 1.350 38 G CA 0.351 45.333 45.100 -0.198 0.000 0.836 38 G HN 0.090 8.499 8.290 -0.107 -0.184 0.548 39 Y N -1.350 118.947 120.300 -0.005 0.000 2.602 39 Y HA 0.224 nan 4.550 nan 0.000 0.342 39 Y C -1.282 174.671 175.900 0.088 0.000 1.029 39 Y CA -2.287 55.825 58.100 0.021 0.000 1.080 39 Y CB 2.850 41.329 38.460 0.031 0.000 1.284 39 Y HN -0.661 7.669 8.280 0.223 0.084 0.485 40 H N 3.023 122.157 119.070 0.107 0.000 2.928 40 H HA -0.033 nan 4.556 nan 0.000 0.338 40 H C -1.082 174.350 175.328 0.173 0.000 1.047 40 H CA 1.177 57.234 56.048 0.015 0.000 1.435 40 H CB 0.134 29.828 29.762 -0.113 0.000 1.428 40 H HN 0.145 8.584 8.280 0.266 0.000 0.590 41 F N 2.156 121.774 119.950 -0.553 0.000 2.876 41 F HA 0.331 nan 4.527 nan 0.000 0.344 41 F C -1.658 173.897 175.800 -0.408 0.000 1.029 41 F CA -0.450 57.343 58.000 -0.346 0.000 1.154 41 F CB 1.445 40.350 39.000 -0.159 0.000 1.040 41 F HN 0.147 7.967 8.300 -0.801 0.000 0.576 42 c N -1.555 116.318 118.600 -1.210 0.000 3.307 42 c HA 0.378 nan 4.570 nan 0.000 0.333 42 c C -1.346 172.471 174.090 -0.454 0.000 1.291 42 c CA -0.130 55.792 56.329 -0.678 0.000 1.273 42 c CB 4.326 46.456 42.510 -0.634 0.000 1.580 42 c HN -0.766 6.502 8.230 -1.604 0.000 0.481 43 G N -0.709 108.054 108.800 -0.062 0.000 2.557 43 G HA2 0.769 nan 3.960 nan 0.000 0.302 43 G HA3 0.769 nan 3.960 nan 0.000 0.302 43 G C -2.323 172.591 174.900 0.024 0.000 1.311 43 G CA -1.406 43.773 45.100 0.132 0.000 1.030 43 G HN 0.878 9.034 8.290 -0.047 0.106 0.509 44 G N -3.957 104.900 108.800 0.094 0.000 2.495 44 G HA2 0.474 nan 3.960 nan 0.000 0.294 44 G HA3 0.474 nan 3.960 nan 0.000 0.294 44 G C -2.884 172.101 174.900 0.141 0.000 1.397 44 G CA 0.441 45.590 45.100 0.082 0.000 0.790 44 G HN -0.639 7.743 8.290 0.153 0.000 0.486 45 S N -0.821 114.971 115.700 0.153 0.000 2.571 45 S HA 0.652 nan 4.470 nan 0.000 0.284 45 S C -1.735 172.976 174.600 0.186 0.000 1.128 45 S CA -0.733 57.593 58.200 0.208 0.000 0.970 45 S CB 3.258 66.585 63.200 0.211 0.000 1.039 45 S HN 0.486 8.874 8.310 0.130 0.000 0.485 46 L N 6.271 127.617 121.223 0.206 0.000 2.361 46 L HA 0.309 nan 4.340 nan 0.000 0.278 46 L C -0.565 176.405 176.870 0.168 0.000 1.113 46 L CA 0.271 55.218 54.840 0.179 0.000 0.849 46 L CB 1.089 43.250 42.059 0.170 0.000 1.155 46 L HN 0.630 8.890 8.230 0.242 0.116 0.452 47 V N 1.781 121.790 119.914 0.158 0.000 3.621 47 V HA 0.318 nan 4.120 nan 0.000 0.263 47 V C -0.689 175.479 176.094 0.122 0.000 1.272 47 V CA -0.617 61.757 62.300 0.123 0.000 1.080 47 V CB -0.057 31.824 31.823 0.097 0.000 0.816 47 V HN 0.656 8.956 8.190 0.184 0.000 0.451 48 N N -2.558 116.238 118.700 0.160 0.000 3.261 48 N HA 0.061 nan 4.740 nan 0.000 0.248 48 N C 0.083 175.679 175.510 0.145 0.000 1.498 48 N CA -0.431 52.709 53.050 0.150 0.000 0.884 48 N CB 0.924 39.515 38.487 0.173 0.000 1.428 48 N HN -0.782 7.709 8.380 0.185 0.000 0.517 49 E N -2.971 117.296 120.200 0.113 0.000 2.333 49 E HA -0.362 nan 4.350 nan 0.000 0.198 49 E C 0.393 177.016 176.600 0.039 0.000 1.007 49 E CA 3.239 59.682 56.400 0.073 0.000 0.845 49 E CB -0.435 29.296 29.700 0.051 0.000 0.766 49 E HN 0.541 8.967 8.360 0.110 0.000 0.507 50 N N -1.543 117.183 118.700 0.045 0.000 2.181 50 N HA 0.207 nan 4.740 nan 0.000 0.207 50 N C -1.618 173.703 175.510 -0.315 0.000 1.182 50 N CA 0.521 53.474 53.050 -0.162 0.000 0.893 50 N CB 2.148 40.475 38.487 -0.268 0.000 1.032 50 N HN 0.316 9.089 8.380 0.148 -0.304 0.513 51 W N -2.563 118.749 121.300 0.020 0.000 2.819 51 W HA 0.429 nan 4.660 nan 0.000 0.337 51 W C -1.933 174.602 176.519 0.026 0.000 1.077 51 W CA -0.641 56.712 57.345 0.013 0.000 1.226 51 W CB 3.018 32.475 29.460 -0.005 0.000 1.419 51 W HN -0.468 8.019 8.180 0.269 -0.146 0.502 52 V N 1.942 122.037 119.914 0.301 0.000 2.656 52 V HA 0.714 nan 4.120 nan 0.000 0.307 52 V C -1.862 174.348 176.094 0.192 0.000 1.051 52 V CA -1.399 61.019 62.300 0.197 0.000 0.893 52 V CB 2.935 34.831 31.823 0.122 0.000 0.999 52 V HN 0.605 8.999 8.190 0.340 0.000 0.426 53 V N 6.909 126.914 119.914 0.152 0.000 2.472 53 V HA 0.738 nan 4.120 nan 0.000 0.290 53 V C -1.757 174.396 176.094 0.099 0.000 1.037 53 V CA -1.603 60.775 62.300 0.129 0.000 0.908 53 V CB 1.523 33.419 31.823 0.121 0.000 0.985 53 V HN 0.797 9.076 8.190 0.149 0.000 0.454 54 S N 5.120 120.863 115.700 0.073 0.000 2.819 54 S HA 0.429 nan 4.470 nan 0.000 0.299 54 S C -2.384 172.209 174.600 -0.011 0.000 1.192 54 S CA -1.719 56.493 58.200 0.021 0.000 0.847 54 S CB 3.118 66.304 63.200 -0.024 0.000 1.224 54 S HN 0.746 9.108 8.310 0.088 0.000 0.537 55 A N -0.111 122.659 122.820 -0.084 0.000 2.309 55 A HA 0.373 nan 4.320 nan 0.000 0.298 55 A C 0.471 177.928 177.584 -0.213 0.000 1.165 55 A CA -1.200 50.759 52.037 -0.130 0.000 0.821 55 A CB 0.965 19.844 19.000 -0.202 0.000 1.102 55 A HN 0.381 8.460 8.150 -0.117 0.000 0.500 56 A N 5.354 128.025 122.820 -0.247 0.000 1.972 56 A HA -0.242 nan 4.320 nan 0.000 0.219 56 A C 1.616 178.865 177.584 -0.557 0.000 1.169 56 A CA 2.949 54.701 52.037 -0.474 0.000 0.635 56 A CB -0.689 17.814 19.000 -0.828 0.000 0.810 56 A HN 0.856 8.879 8.150 -0.178 0.021 0.446 57 H N -4.568 114.280 119.070 -0.370 0.000 2.545 57 H HA -0.091 nan 4.556 nan 0.000 0.282 57 H C 0.516 175.847 175.328 0.005 0.000 1.020 57 H CA 2.244 58.215 56.048 -0.128 0.000 1.243 57 H CB -0.680 29.118 29.762 0.060 0.000 1.377 57 H HN 0.035 8.482 8.280 -0.190 -0.281 0.581 58 c N -0.752 117.657 118.600 -0.317 0.000 2.626 58 c HA 0.035 nan 4.570 nan 0.000 0.266 58 c C -0.592 173.570 174.090 0.121 0.000 1.317 58 c CA -0.187 56.101 56.329 -0.068 0.000 1.716 58 c CB -1.667 40.744 42.510 -0.166 0.000 1.819 58 c HN -0.312 7.497 8.230 -0.415 0.172 0.578 59 Y N 1.718 121.977 120.300 -0.067 0.000 2.987 59 Y HA -0.376 nan 4.550 nan 0.000 0.339 59 Y C -1.059 174.833 175.900 -0.013 0.000 1.272 59 Y CA 1.790 59.867 58.100 -0.040 0.000 1.562 59 Y CB 0.331 38.731 38.460 -0.100 0.000 1.253 59 Y HN -0.594 7.538 8.280 0.062 0.185 0.604 60 K N 6.614 126.443 120.400 -0.951 0.000 2.542 60 K HA 0.211 nan 4.320 nan 0.000 0.259 60 K C -1.834 174.167 176.600 -0.998 0.000 0.932 60 K CA -0.962 54.861 56.287 -0.773 0.000 0.820 60 K CB 2.905 35.174 32.500 -0.385 0.000 1.345 60 K HN -0.146 7.486 8.250 -1.031 0.000 0.432 61 S N 0.124 115.445 115.700 -0.631 0.000 2.442 61 S HA -0.253 nan 4.470 nan 0.000 0.236 61 S C -0.280 174.204 174.600 -0.193 0.000 1.007 61 S CA 1.830 59.841 58.200 -0.314 0.000 0.965 61 S CB 0.581 63.736 63.200 -0.075 0.000 0.773 61 S HN 0.390 8.445 8.310 -0.426 0.000 0.504 62 R N -1.098 119.289 120.500 -0.189 0.000 2.584 62 R HA 0.202 nan 4.340 nan 0.000 0.276 62 R C -2.286 173.955 176.300 -0.098 0.000 1.046 62 R CA -0.464 55.569 56.100 -0.113 0.000 0.906 62 R CB 2.211 32.463 30.300 -0.080 0.000 1.215 62 R HN -0.807 7.294 8.270 -0.231 0.031 0.449 63 V N -1.147 118.735 119.914 -0.054 0.000 3.114 63 V HA 0.690 nan 4.120 nan 0.000 0.308 63 V C -2.517 173.567 176.094 -0.017 0.000 1.168 63 V CA -2.466 59.836 62.300 0.003 0.000 1.015 63 V CB 3.810 35.681 31.823 0.080 0.000 1.050 63 V HN 0.435 8.592 8.190 -0.055 0.000 0.433 64 E N 0.881 121.069 120.200 -0.020 0.000 2.134 64 E HA 0.576 nan 4.350 nan 0.000 0.278 64 E C -1.472 175.079 176.600 -0.081 0.000 0.959 64 E CA -1.864 54.498 56.400 -0.063 0.000 0.783 64 E CB 2.677 32.306 29.700 -0.119 0.000 1.095 64 E HN -0.149 8.218 8.360 0.013 0.000 0.399 65 V N 7.359 127.244 119.914 -0.048 0.000 2.432 65 V HA 0.406 nan 4.120 nan 0.000 0.275 65 V C -1.172 174.920 176.094 -0.003 0.000 1.043 65 V CA -0.489 61.793 62.300 -0.030 0.000 0.925 65 V CB 0.498 32.325 31.823 0.006 0.000 0.985 65 V HN 1.009 9.082 8.190 -0.026 0.102 0.466 66 R N 6.437 126.919 120.500 -0.030 0.000 2.310 66 R HA 0.787 nan 4.340 nan 0.000 0.324 66 R C -1.098 175.291 176.300 0.148 0.000 0.955 66 R CA -1.137 54.998 56.100 0.058 0.000 0.830 66 R CB 0.937 31.111 30.300 -0.209 0.000 1.154 66 R HN 0.719 8.952 8.270 -0.062 0.000 0.458 70 E N 0.016 120.439 120.200 0.372 0.000 2.242 70 E HA 0.366 nan 4.350 nan 0.000 0.275 70 E C -1.470 175.405 176.600 0.459 0.000 1.002 70 E CA -0.588 56.020 56.400 0.346 0.000 0.841 70 E CB 2.214 32.015 29.700 0.168 0.000 1.109 70 E HN -0.172 8.392 8.360 0.370 0.019 0.394 71 H N 2.899 122.096 119.070 0.211 0.000 2.027 71 H HA 0.175 nan 4.556 nan 0.000 0.209 71 H C -0.850 174.643 175.328 0.276 0.000 0.903 71 H CA 1.635 57.766 56.048 0.139 0.000 1.078 71 H CB 3.399 33.043 29.762 -0.196 0.000 1.248 71 H HN -0.054 8.625 8.280 0.271 -0.237 0.432 72 N N 0.479 119.228 118.700 0.082 0.000 2.457 72 N HA 0.180 nan 4.740 nan 0.000 0.250 72 N C 1.769 177.241 175.510 -0.063 0.000 0.982 72 N CA -1.392 51.657 53.050 -0.002 0.000 0.941 72 N CB 0.431 38.935 38.487 0.028 0.000 1.120 72 N HN -0.468 8.506 8.380 0.168 -0.493 0.505 73 I N 0.332 120.755 120.570 -0.244 0.000 3.176 73 I HA -0.211 nan 4.170 nan 0.000 0.275 73 I C -0.348 175.653 176.117 -0.193 0.000 1.298 73 I CA 1.738 62.814 61.300 -0.375 0.000 1.445 73 I CB -0.543 36.971 38.000 -0.811 0.000 1.075 73 I HN 0.529 8.582 8.210 -0.262 0.000 0.482 74 K N -1.688 118.648 120.400 -0.108 0.000 2.358 74 K HA 0.090 nan 4.320 nan 0.000 0.200 74 K C -0.496 176.093 176.600 -0.019 0.000 1.030 74 K CA -0.228 56.026 56.287 -0.055 0.000 1.097 74 K CB 1.567 34.047 32.500 -0.033 0.000 0.862 74 K HN -0.218 8.261 8.250 -0.095 -0.286 0.534 75 V N -0.232 119.677 119.914 -0.008 0.000 2.656 75 V HA 0.134 nan 4.120 nan 0.000 0.307 75 V C -0.716 175.390 176.094 0.021 0.000 1.051 75 V CA -1.027 61.279 62.300 0.011 0.000 0.893 75 V CB 2.543 34.377 31.823 0.018 0.000 0.999 75 V HN -0.798 7.433 8.190 -0.019 -0.052 0.426 76 T N 6.442 121.004 114.554 0.014 0.000 2.779 76 T HA 0.079 nan 4.350 nan 0.000 0.296 76 T C -0.525 174.171 174.700 -0.006 0.000 0.938 76 T CA 0.637 62.735 62.100 -0.002 0.000 1.119 76 T CB -0.160 68.693 68.868 -0.026 0.000 0.891 76 T HN 0.206 8.452 8.240 0.009 0.000 0.526 77 E N 5.788 125.984 120.200 -0.007 0.000 2.489 77 E HA 0.082 nan 4.350 nan 0.000 0.204 77 E C 0.737 177.295 176.600 -0.070 0.000 1.006 77 E CA -0.243 56.157 56.400 0.000 0.000 0.936 77 E CB 0.565 30.312 29.700 0.077 0.000 1.002 77 E HN 0.401 9.300 8.360 -0.016 -0.548 0.488 78 G N -0.498 108.235 108.800 -0.111 0.000 2.199 78 G HA2 -0.362 nan 3.960 nan 0.000 0.254 78 G HA3 -0.362 nan 3.960 nan 0.000 0.254 78 G C 0.427 175.179 174.900 -0.246 0.000 0.982 78 G CA 0.918 45.927 45.100 -0.153 0.000 0.632 78 G HN -0.076 8.242 8.290 -0.100 -0.089 0.529 79 S N -1.792 113.702 115.700 -0.343 0.000 2.535 79 S HA -0.131 nan 4.470 nan 0.000 0.214 79 S C -0.128 174.334 174.600 -0.231 0.000 0.980 79 S CA 0.016 57.872 58.200 -0.573 0.000 0.907 79 S CB 1.074 63.572 63.200 -1.171 0.000 0.790 79 S HN -0.053 8.031 8.310 -0.246 0.077 0.510 80 E N 0.006 120.106 120.200 -0.166 0.000 2.366 80 E HA 0.003 nan 4.350 nan 0.000 0.266 80 E C -1.015 175.465 176.600 -0.201 0.000 1.051 80 E CA 0.427 56.753 56.400 -0.123 0.000 0.884 80 E CB 0.511 30.085 29.700 -0.209 0.000 1.006 80 E HN -0.651 7.529 8.360 -0.196 0.063 0.417 81 Q N 1.843 121.615 119.800 -0.047 0.000 2.290 81 Q HA 0.243 nan 4.340 nan 0.000 0.269 81 Q C -1.557 174.572 176.000 0.215 0.000 1.016 81 Q CA -0.913 54.879 55.803 -0.020 0.000 0.754 81 Q CB 2.896 31.659 28.738 0.042 0.000 1.247 81 Q HN 0.302 8.632 8.270 0.099 0.000 0.451 82 F N 4.010 123.950 119.950 -0.016 0.000 2.385 82 F HA 0.707 nan 4.527 nan 0.000 0.360 82 F C -0.370 175.416 175.800 -0.023 0.000 1.122 82 F CA -1.396 56.590 58.000 -0.024 0.000 1.090 82 F CB 1.255 40.234 39.000 -0.034 0.000 1.150 82 F HN 0.315 8.604 8.300 -0.018 0.000 0.472 83 I N 4.557 125.220 120.570 0.154 0.000 2.498 83 I HA 0.399 nan 4.170 nan 0.000 0.290 83 I C -1.231 174.898 176.117 0.021 0.000 1.032 83 I CA -1.237 60.102 61.300 0.065 0.000 1.073 83 I CB 3.635 41.658 38.000 0.037 0.000 1.251 83 I HN 0.975 9.270 8.210 0.142 0.000 0.426 84 S N 5.397 121.098 115.700 0.003 0.000 2.601 84 S HA 0.485 nan 4.470 nan 0.000 0.271 84 S C 0.191 174.767 174.600 -0.040 0.000 1.305 84 S CA -0.804 57.384 58.200 -0.021 0.000 1.022 84 S CB 0.810 63.997 63.200 -0.021 0.000 0.940 84 S HN 0.558 8.873 8.310 0.008 0.000 0.525 85 S N 1.396 117.067 115.700 -0.049 0.000 2.592 85 S HA 0.182 nan 4.470 nan 0.000 0.271 85 S C 0.398 174.955 174.600 -0.073 0.000 1.326 85 S CA -0.010 58.149 58.200 -0.069 0.000 1.024 85 S CB 0.830 63.995 63.200 -0.059 0.000 0.921 85 S HN -0.032 8.252 8.310 -0.043 0.000 0.527 86 S N 2.073 117.712 115.700 -0.102 0.000 2.527 86 S HA 0.144 nan 4.470 nan 0.000 0.227 86 S C 0.425 174.992 174.600 -0.055 0.000 1.059 86 S CA 0.653 58.803 58.200 -0.084 0.000 0.919 86 S CB 1.193 64.322 63.200 -0.119 0.000 0.805 86 S HN 1.018 9.127 8.310 -0.144 0.115 0.500 87 R N 0.344 120.801 120.500 -0.072 0.000 2.626 87 R HA 0.241 nan 4.340 nan 0.000 0.274 87 R C -2.527 173.784 176.300 0.018 0.000 1.031 87 R CA -0.080 56.016 56.100 -0.006 0.000 0.898 87 R CB 4.134 34.447 30.300 0.022 0.000 1.222 87 R HN -0.838 7.357 8.270 -0.126 0.000 0.455 88 V N 3.038 122.999 119.914 0.079 0.000 2.443 88 V HA 0.717 nan 4.120 nan 0.000 0.293 88 V C -0.833 175.398 176.094 0.229 0.000 1.021 88 V CA -0.795 61.588 62.300 0.138 0.000 0.848 88 V CB 1.055 32.914 31.823 0.060 0.000 0.998 88 V HN 0.372 8.621 8.190 0.098 0.000 0.424 89 I N 8.517 129.201 120.570 0.190 0.000 2.420 89 I HA 0.321 nan 4.170 nan 0.000 0.282 89 I C -1.149 175.105 176.117 0.228 0.000 1.019 89 I CA -1.034 60.354 61.300 0.148 0.000 1.130 89 I CB 2.384 40.375 38.000 -0.015 0.000 1.262 89 I HN 1.172 9.391 8.210 0.197 0.110 0.454 90 R N 6.761 127.325 120.500 0.105 0.000 2.582 90 R HA 0.155 nan 4.340 nan 0.000 0.271 90 R C -0.436 175.851 176.300 -0.022 0.000 1.078 90 R CA -0.561 55.539 56.100 0.001 0.000 1.127 90 R CB 0.801 30.987 30.300 -0.191 0.000 1.038 90 R HN 0.450 8.737 8.270 0.029 0.000 0.500 91 H N 4.125 122.984 119.070 -0.352 0.000 2.928 91 H HA 0.021 nan 4.556 nan 0.000 0.338 91 H C 0.697 175.806 175.328 -0.366 0.000 1.047 91 H CA 0.275 55.822 56.048 -0.836 0.000 1.435 91 H CB 1.628 30.811 29.762 -0.964 0.000 1.428 91 H HN -0.208 7.982 8.280 -0.150 0.000 0.590 92 P HA -0.190 nan 4.420 nan 0.000 0.218 92 P C -0.362 176.882 177.300 -0.094 0.000 1.146 92 P CA 2.140 65.067 63.100 -0.288 0.000 0.813 92 P CB 0.065 31.593 31.700 -0.286 0.000 0.778 93 N N -3.668 115.077 118.700 0.075 0.000 2.279 93 N HA 0.027 nan 4.740 nan 0.000 0.226 93 N C -1.109 174.482 175.510 0.134 0.000 1.126 93 N CA -0.455 52.688 53.050 0.155 0.000 0.846 93 N CB 0.583 39.185 38.487 0.191 0.000 1.050 93 N HN -0.444 7.964 8.380 0.101 0.033 0.502 94 Y N 2.733 123.044 120.300 0.018 0.000 2.610 94 Y HA -0.211 nan 4.550 nan 0.000 0.332 94 Y C -1.499 174.367 175.900 -0.056 0.000 1.201 94 Y CA 1.285 59.358 58.100 -0.044 0.000 1.465 94 Y CB 0.678 39.090 38.460 -0.080 0.000 1.283 94 Y HN -0.361 7.892 8.280 0.211 0.153 0.563 95 S N 6.001 121.143 115.700 -0.929 0.000 2.605 95 S HA 0.351 nan 4.470 nan 0.000 0.308 95 S C 0.112 174.069 174.600 -1.072 0.000 1.113 95 S CA -2.634 55.107 58.200 -0.765 0.000 1.049 95 S CB 1.330 64.357 63.200 -0.289 0.000 1.001 95 S HN -0.037 7.779 8.310 -0.822 0.000 0.480 96 S N 8.588 123.696 115.700 -0.986 0.000 2.489 96 S HA -0.088 nan 4.470 nan 0.000 0.228 96 S C 0.964 175.287 174.600 -0.462 0.000 0.995 96 S CA 2.152 59.967 58.200 -0.643 0.000 0.934 96 S CB -0.072 62.880 63.200 -0.414 0.000 0.771 96 S HN 0.645 8.417 8.310 -0.896 0.000 0.522 97 Y N 1.269 121.412 120.300 -0.261 0.000 2.263 97 Y HA -0.186 nan 4.550 nan 0.000 0.292 97 Y C 1.239 176.996 175.900 -0.239 0.000 1.130 97 Y CA 1.100 59.078 58.100 -0.203 0.000 1.179 97 Y CB 0.342 38.705 38.460 -0.162 0.000 0.998 97 Y HN -0.308 7.527 8.280 -0.670 0.043 0.532 98 N N -4.713 113.907 118.700 -0.133 0.000 2.160 98 N HA 0.130 nan 4.740 nan 0.000 0.226 98 N C 0.107 175.417 175.510 -0.334 0.000 1.256 98 N CA -0.180 52.732 53.050 -0.230 0.000 0.890 98 N CB 1.981 40.387 38.487 -0.136 0.000 1.116 98 N HN -0.833 7.452 8.380 -0.159 0.000 0.517 99 I N -3.470 116.912 120.570 -0.313 0.000 6.250 99 I HA -0.572 nan 4.170 nan 0.000 0.126 99 I C -1.861 174.242 176.117 -0.024 0.000 1.820 99 I CA 0.972 62.162 61.300 -0.184 0.000 2.062 99 I CB -2.717 35.092 38.000 -0.319 0.000 3.453 99 I HN -0.237 7.772 8.210 -0.335 0.000 0.177 100 D N 0.119 120.468 120.400 -0.084 0.000 2.283 100 D HA 0.083 nan 4.640 nan 0.000 0.248 100 D C -0.181 176.168 176.300 0.083 0.000 1.072 100 D CA -0.741 53.278 54.000 0.032 0.000 0.929 100 D CB 1.344 42.143 40.800 -0.002 0.000 1.182 100 D HN -0.869 7.362 8.370 -0.219 0.008 0.433 101 N N 0.925 119.697 118.700 0.120 0.000 2.714 101 N HA -0.479 nan 4.740 nan 0.000 0.253 101 N C -1.235 174.292 175.510 0.028 0.000 1.024 101 N CA 1.454 54.511 53.050 0.011 0.000 0.726 101 N CB -0.899 37.503 38.487 -0.141 0.000 0.908 101 N HN 0.708 9.184 8.380 0.160 0.000 0.542 102 D N -0.871 119.606 120.400 0.129 0.000 2.688 102 D HA 0.018 nan 4.640 nan 0.000 0.228 102 D C -1.887 174.391 176.300 -0.037 0.000 1.116 102 D CA -0.471 53.622 54.000 0.154 0.000 1.023 102 D CB -0.674 40.296 40.800 0.283 0.000 1.100 102 D HN 0.146 8.612 8.370 0.160 0.000 0.487 103 I N -0.754 119.701 120.570 -0.192 0.000 2.722 103 I HA 0.436 nan 4.170 nan 0.000 0.295 103 I C -2.998 173.061 176.117 -0.096 0.000 1.161 103 I CA -1.371 59.814 61.300 -0.192 0.000 1.032 103 I CB 4.004 41.747 38.000 -0.429 0.000 1.244 103 I HN -0.294 7.738 8.210 -0.213 0.050 0.421 104 M N 5.639 125.272 119.600 0.054 0.000 2.520 104 M HA 0.733 nan 4.480 nan 0.000 0.283 104 M C -2.791 173.641 176.300 0.220 0.000 1.237 104 M CA -0.818 54.582 55.300 0.168 0.000 0.885 104 M CB 4.796 37.437 32.600 0.068 0.000 1.727 104 M HN 0.597 8.919 8.290 0.053 0.000 0.468 105 L N 1.939 123.318 121.223 0.261 0.000 2.334 105 L HA 0.835 nan 4.340 nan 0.000 0.276 105 L C -1.710 175.329 176.870 0.281 0.000 1.014 105 L CA -1.038 53.937 54.840 0.225 0.000 0.815 105 L CB 3.477 45.562 42.059 0.043 0.000 1.268 105 L HN 0.775 9.091 8.230 0.321 0.106 0.428 106 I N 1.412 122.162 120.570 0.300 0.000 2.439 106 I HA 0.394 nan 4.170 nan 0.000 0.285 106 I C -1.940 174.188 176.117 0.019 0.000 1.021 106 I CA -1.148 60.241 61.300 0.147 0.000 1.091 106 I CB 2.349 40.390 38.000 0.069 0.000 1.242 106 I HN 0.844 9.257 8.210 0.338 0.000 0.439 107 K N 7.108 127.333 120.400 -0.292 0.000 2.201 107 K HA 0.504 nan 4.320 nan 0.000 0.278 107 K C -1.209 175.133 176.600 -0.431 0.000 1.027 107 K CA -1.255 54.520 56.287 -0.853 0.000 0.909 107 K CB 1.989 33.794 32.500 -1.159 0.000 1.062 107 K HN 0.701 8.742 8.250 -0.166 0.110 0.465 108 L N 5.770 126.756 121.223 -0.395 0.000 2.371 108 L HA 0.182 nan 4.340 nan 0.000 0.272 108 L C 0.975 177.729 176.870 -0.193 0.000 1.124 108 L CA -0.502 54.212 54.840 -0.209 0.000 0.816 108 L CB 0.318 42.293 42.059 -0.140 0.000 1.129 108 L HN 0.745 8.550 8.230 -0.527 0.109 0.448 109 S N 2.981 118.609 115.700 -0.120 0.000 2.447 109 S HA -0.222 nan 4.470 nan 0.000 0.233 109 S C 0.107 174.662 174.600 -0.074 0.000 1.006 109 S CA 2.044 60.189 58.200 -0.092 0.000 0.957 109 S CB 0.365 63.530 63.200 -0.059 0.000 0.773 109 S HN 0.708 8.962 8.310 -0.094 0.000 0.507 110 K N -0.783 119.577 120.400 -0.067 0.000 2.498 110 K HA 0.476 nan 4.320 nan 0.000 0.254 110 K C -2.950 173.621 176.600 -0.048 0.000 0.933 110 K CA -3.184 53.075 56.287 -0.047 0.000 0.806 110 K CB 2.159 34.644 32.500 -0.025 0.000 1.301 110 K HN -0.431 7.739 8.250 -0.070 0.038 0.432 111 P HA 0.037 nan 4.420 nan 0.000 0.269 111 P C -1.676 175.620 177.300 -0.006 0.000 1.209 111 P CA -0.143 62.941 63.100 -0.026 0.000 0.776 111 P CB 0.452 32.145 31.700 -0.012 0.000 0.876 112 A N 3.342 126.167 122.820 0.009 0.000 2.322 112 A HA 0.182 nan 4.320 nan 0.000 0.269 112 A C -0.079 177.521 177.584 0.027 0.000 1.094 112 A CA -0.670 51.384 52.037 0.027 0.000 0.807 112 A CB 1.392 20.420 19.000 0.047 0.000 1.047 112 A HN 0.504 8.548 8.150 0.009 0.112 0.487 113 T N 4.061 118.632 114.554 0.028 0.000 2.729 113 T HA 0.056 nan 4.350 nan 0.000 0.296 113 T C -0.645 174.071 174.700 0.028 0.000 0.928 113 T CA 0.518 62.632 62.100 0.022 0.000 1.045 113 T CB -0.266 68.611 68.868 0.015 0.000 0.902 113 T HN 0.182 8.832 8.240 0.030 -0.392 0.500 114 L N 7.853 129.089 121.223 0.022 0.000 2.367 114 L HA 0.153 nan 4.340 nan 0.000 0.275 114 L C -0.657 176.207 176.870 -0.011 0.000 1.129 114 L CA 0.364 55.215 54.840 0.019 0.000 0.839 114 L CB 0.287 42.360 42.059 0.023 0.000 1.133 114 L HN 0.386 8.627 8.230 0.019 0.000 0.453 115 N N 3.189 121.867 118.700 -0.037 0.000 3.575 115 N HA 0.144 nan 4.740 nan 0.000 0.343 115 N C -0.114 175.271 175.510 -0.208 0.000 1.574 115 N CA -0.539 52.442 53.050 -0.115 0.000 0.832 115 N CB 0.255 38.673 38.487 -0.116 0.000 2.151 115 N HN 0.198 8.567 8.380 -0.017 0.000 0.552 116 T N -1.930 112.360 114.554 -0.440 0.000 2.833 116 T HA -0.117 nan 4.350 nan 0.000 0.269 116 T C 0.138 174.521 174.700 -0.527 0.000 1.054 116 T CA 2.884 64.648 62.100 -0.561 0.000 1.135 116 T CB -0.304 68.056 68.868 -0.847 0.000 0.869 116 T HN 0.274 8.216 8.240 -0.497 0.000 0.466 117 Y N -3.340 116.856 120.300 -0.174 0.000 2.478 117 Y HA 0.102 nan 4.550 nan 0.000 0.261 117 Y C -0.298 175.596 175.900 -0.010 0.000 1.127 117 Y CA 0.413 58.388 58.100 -0.209 0.000 1.288 117 Y CB 1.425 39.629 38.460 -0.427 0.000 1.084 117 Y HN -0.522 7.631 8.280 -0.637 -0.255 0.530 118 V N 0.342 120.316 119.914 0.100 0.000 2.447 118 V HA 0.171 nan 4.120 nan 0.000 0.292 118 V C -1.825 174.317 176.094 0.080 0.000 1.021 118 V CA -1.057 61.312 62.300 0.114 0.000 0.850 118 V CB 0.537 32.428 31.823 0.114 0.000 1.005 118 V HN -0.466 7.787 8.190 0.011 -0.057 0.426 119 Q N 6.087 125.951 119.800 0.107 0.000 2.340 119 Q HA 0.549 nan 4.340 nan 0.000 0.276 119 Q C -3.055 173.034 176.000 0.150 0.000 1.048 119 Q CA -3.404 52.461 55.803 0.103 0.000 0.832 119 Q CB 3.242 32.035 28.738 0.090 0.000 1.373 119 Q HN -0.124 8.110 8.270 0.132 0.115 0.409 120 P HA 0.241 nan 4.420 nan 0.000 0.276 120 P C -1.509 175.857 177.300 0.110 0.000 1.244 120 P CA -1.190 61.990 63.100 0.134 0.000 0.801 120 P CB 0.795 32.555 31.700 0.100 0.000 1.006 121 V N -0.083 119.874 119.914 0.071 0.000 2.547 121 V HA 0.193 nan 4.120 nan 0.000 0.299 121 V C -1.169 174.911 176.094 -0.023 0.000 1.040 121 V CA -2.602 59.664 62.300 -0.056 0.000 0.913 121 V CB 2.063 33.690 31.823 -0.326 0.000 0.992 121 V HN 0.303 8.553 8.190 0.101 0.000 0.449 122 A N 7.785 130.587 122.820 -0.030 0.000 2.425 122 A HA 0.203 nan 4.320 nan 0.000 0.249 122 A C -1.128 176.451 177.584 -0.009 0.000 1.084 122 A CA -0.261 51.770 52.037 -0.010 0.000 0.781 122 A CB 0.904 19.898 19.000 -0.011 0.000 1.019 122 A HN 0.348 8.471 8.150 -0.045 0.000 0.490 123 L N 0.979 122.206 121.223 0.007 0.000 2.436 123 L HA 0.164 nan 4.340 nan 0.000 0.265 123 L C -1.253 175.624 176.870 0.012 0.000 1.168 123 L CA -2.907 51.945 54.840 0.020 0.000 0.815 123 L CB -0.216 41.859 42.059 0.027 0.000 1.109 123 L HN 0.224 8.459 8.230 0.009 0.000 0.462 124 P HA 0.031 nan 4.420 nan 0.000 0.268 124 P C -1.686 175.615 177.300 0.002 0.000 1.204 124 P CA -0.298 62.804 63.100 0.004 0.000 0.768 124 P CB 0.397 32.100 31.700 0.005 0.000 0.842 128 c N 2.518 121.080 118.600 -0.063 0.000 2.585 128 c HA 0.132 nan 4.570 nan 0.000 0.406 128 c C 0.465 174.486 174.090 -0.115 0.000 1.312 128 c CA 0.187 56.458 56.329 -0.096 0.000 1.924 128 c CB -0.335 42.117 42.510 -0.097 0.000 2.578 128 c HN 0.271 8.467 8.230 -0.056 0.000 0.580 129 A N 6.711 129.434 122.820 -0.161 0.000 2.450 129 A HA 0.216 nan 4.320 nan 0.000 0.255 129 A C -1.957 175.528 177.584 -0.166 0.000 1.096 129 A CA -1.050 50.891 52.037 -0.159 0.000 0.778 129 A CB -0.339 18.546 19.000 -0.193 0.000 1.031 129 A HN 0.255 8.289 8.150 -0.194 0.000 0.494 133 G N 1.091 109.864 108.800 -0.045 0.000 2.234 133 G HA2 -0.343 nan 3.960 nan 0.000 0.235 133 G HA3 -0.343 nan 3.960 nan 0.000 0.235 133 G C -0.393 174.481 174.900 -0.044 0.000 0.997 133 G CA -0.011 45.067 45.100 -0.037 0.000 0.623 133 G HN 0.492 8.635 8.290 -0.049 0.118 0.514 134 T N 4.426 118.942 114.554 -0.062 0.000 2.902 134 T HA -0.110 nan 4.350 nan 0.000 0.301 134 T C -0.706 173.958 174.700 -0.061 0.000 1.012 134 T CA 1.690 63.751 62.100 -0.064 0.000 1.151 134 T CB 0.589 69.403 68.868 -0.090 0.000 0.946 134 T HN -0.371 7.749 8.240 -0.074 0.076 0.542 135 M N 6.253 125.830 119.600 -0.038 0.000 2.216 135 M HA 0.391 nan 4.480 nan 0.000 0.356 135 M C -1.555 174.728 176.300 -0.028 0.000 1.205 135 M CA -1.034 54.251 55.300 -0.024 0.000 1.122 135 M CB 1.104 33.708 32.600 0.006 0.000 1.571 135 M HN -0.001 8.272 8.290 -0.029 0.000 0.464 136 c N 5.208 123.789 118.600 -0.032 0.000 3.108 136 c HA 0.755 nan 4.570 nan 0.000 0.321 136 c C -1.192 172.892 174.090 -0.011 0.000 1.357 136 c CA -1.381 54.928 56.329 -0.033 0.000 1.562 136 c CB 4.433 46.902 42.510 -0.068 0.000 2.003 136 c HN 0.468 8.677 8.230 -0.035 0.000 0.460 137 T N 2.025 116.577 114.554 -0.004 0.000 2.807 137 T HA 0.616 nan 4.350 nan 0.000 0.279 137 T C -2.376 172.316 174.700 -0.013 0.000 0.993 137 T CA -0.182 61.923 62.100 0.010 0.000 0.970 137 T CB 1.763 70.659 68.868 0.046 0.000 0.950 137 T HN 0.557 8.687 8.240 -0.008 0.106 0.441 138 V N 5.989 125.882 119.914 -0.034 0.000 2.680 138 V HA 1.013 nan 4.120 nan 0.000 0.309 138 V C -2.930 173.128 176.094 -0.061 0.000 1.052 138 V CA -2.513 59.770 62.300 -0.028 0.000 0.908 138 V CB 3.793 35.605 31.823 -0.020 0.000 1.001 138 V HN 0.739 8.904 8.190 -0.041 0.000 0.431 139 S N 6.788 122.448 115.700 -0.067 0.000 2.588 139 S HA 0.855 nan 4.470 nan 0.000 0.275 139 S C -1.370 173.105 174.600 -0.210 0.000 1.130 139 S CA -1.639 56.456 58.200 -0.175 0.000 0.855 139 S CB 3.378 66.451 63.200 -0.212 0.000 1.116 139 S HN -0.127 8.171 8.310 -0.020 0.000 0.472 140 G N -0.847 107.732 108.800 -0.368 0.000 2.328 140 G HA2 0.285 nan 3.960 nan 0.000 0.295 140 G HA3 0.285 nan 3.960 nan 0.000 0.295 140 G C -2.274 172.354 174.900 -0.452 0.000 1.413 140 G CA 0.521 45.406 45.100 -0.358 0.000 0.817 140 G HN 0.041 8.071 8.290 -0.433 0.000 0.546 141 W N 0.538 121.754 121.300 -0.141 0.000 3.015 141 W HA 0.377 nan 4.660 nan 0.000 0.429 141 W C -0.583 175.869 176.519 -0.112 0.000 0.976 141 W CA -1.411 55.790 57.345 -0.240 0.000 2.086 141 W CB 0.539 29.653 29.460 -0.576 0.000 1.125 141 W HN 0.600 8.875 8.180 0.158 0.000 0.721 142 G N -0.717 108.171 108.800 0.147 0.000 2.563 142 G HA2 -0.011 nan 3.960 nan 0.000 0.283 142 G HA3 -0.011 nan 3.960 nan 0.000 0.283 142 G C -0.853 174.103 174.900 0.095 0.000 1.309 142 G CA -1.193 43.999 45.100 0.153 0.000 1.022 142 G HN -0.350 8.176 8.290 0.081 -0.188 0.501 143 N N 0.361 119.113 118.700 0.087 0.000 2.293 143 N HA -0.238 nan 4.740 nan 0.000 0.253 143 N C 0.195 175.731 175.510 0.043 0.000 1.248 143 N CA 1.585 54.672 53.050 0.061 0.000 0.845 143 N CB 0.594 39.114 38.487 0.056 0.000 1.073 143 N HN 0.247 8.688 8.380 0.101 0.000 0.464 144 T N -2.569 112.005 114.554 0.033 0.000 2.990 144 T HA 0.080 nan 4.350 nan 0.000 0.249 144 T C 0.458 175.172 174.700 0.023 0.000 1.039 144 T CA 0.172 62.285 62.100 0.021 0.000 1.036 144 T CB 1.062 69.938 68.868 0.013 0.000 0.994 144 T HN 0.316 8.577 8.240 0.035 0.000 0.489 145 M N -1.190 118.426 119.600 0.027 0.000 2.393 145 M HA -0.342 nan 4.480 nan 0.000 0.201 145 M C -1.034 175.279 176.300 0.022 0.000 0.403 145 M CA 0.873 56.188 55.300 0.026 0.000 0.471 145 M CB -2.047 30.570 32.600 0.029 0.000 1.669 145 M HN 0.081 8.388 8.290 0.029 0.000 0.864 146 S N -1.852 113.860 115.700 0.020 0.000 2.556 146 S HA 0.305 nan 4.470 nan 0.000 0.271 146 S C -0.309 174.302 174.600 0.017 0.000 1.135 146 S CA -1.472 56.739 58.200 0.018 0.000 0.858 146 S CB 1.763 64.973 63.200 0.017 0.000 1.114 146 S HN -0.675 7.637 8.310 0.021 0.011 0.468 147 S N 2.537 118.246 115.700 0.016 0.000 2.446 147 S HA 0.084 nan 4.470 nan 0.000 0.225 147 S C 1.171 175.781 174.600 0.017 0.000 1.016 147 S CA 1.352 59.562 58.200 0.016 0.000 0.943 147 S CB 0.513 63.722 63.200 0.014 0.000 0.786 147 S HN 0.228 8.548 8.310 0.016 0.000 0.508 148 T N -2.084 112.480 114.554 0.017 0.000 2.894 148 T HA 0.003 nan 4.350 nan 0.000 0.258 148 T C 0.383 175.095 174.700 0.020 0.000 1.043 148 T CA 0.169 62.281 62.100 0.019 0.000 1.141 148 T CB 0.162 69.042 68.868 0.020 0.000 0.873 148 T HN -0.368 7.882 8.240 0.017 0.000 0.449 149 A N 4.059 126.890 122.820 0.019 0.000 2.444 149 A HA 0.057 nan 4.320 nan 0.000 0.287 149 A C -1.030 176.562 177.584 0.015 0.000 1.195 149 A CA -0.233 51.813 52.037 0.015 0.000 0.858 149 A CB 0.188 19.193 19.000 0.008 0.000 1.117 149 A HN -0.569 7.592 8.150 0.018 0.000 0.521 153 N N 1.258 120.009 118.700 0.085 0.000 2.457 153 N HA -0.079 nan 4.740 nan 0.000 0.180 153 N C -0.618 174.979 175.510 0.146 0.000 1.050 153 N CA 2.050 55.144 53.050 0.074 0.000 0.906 153 N CB 1.032 39.523 38.487 0.005 0.000 0.968 153 N HN -0.289 8.335 8.380 0.050 -0.214 0.445 154 K N -0.741 119.700 120.400 0.068 0.000 2.185 154 K HA 0.190 nan 4.320 nan 0.000 0.269 154 K C -0.917 175.546 176.600 -0.227 0.000 0.987 154 K CA -1.042 55.162 56.287 -0.139 0.000 0.865 154 K CB 1.409 33.807 32.500 -0.170 0.000 1.090 154 K HN -0.678 7.557 8.250 0.041 0.039 0.450 155 L N 6.091 127.019 121.223 -0.491 0.000 2.601 155 L HA -0.209 nan 4.340 nan 0.000 0.277 155 L C -1.306 175.300 176.870 -0.439 0.000 1.219 155 L CA 1.594 55.957 54.840 -0.795 0.000 0.915 155 L CB 0.241 41.880 42.059 -0.700 0.000 1.160 155 L HN 0.253 8.159 8.230 -0.540 0.000 0.494 156 Q N 5.370 124.906 119.800 -0.442 0.000 2.235 156 Q HA 0.602 nan 4.340 nan 0.000 0.256 156 Q C -1.378 174.421 176.000 -0.335 0.000 0.951 156 Q CA -1.781 53.845 55.803 -0.295 0.000 0.890 156 Q CB 2.653 31.258 28.738 -0.221 0.000 1.279 156 Q HN -0.090 7.828 8.270 -0.588 0.000 0.444 157 c N 1.134 119.474 118.600 -0.433 0.000 2.614 157 c HA 0.928 nan 4.570 nan 0.000 0.320 157 c C -2.063 171.594 174.090 -0.722 0.000 1.200 157 c CA -0.685 55.326 56.329 -0.530 0.000 1.700 157 c CB 3.401 45.590 42.510 -0.534 0.000 2.275 157 c HN 0.868 8.806 8.230 -0.486 0.000 0.492 158 L N 1.490 122.475 121.223 -0.397 0.000 2.513 158 L HA 0.388 nan 4.340 nan 0.000 0.261 158 L C -2.977 173.879 176.870 -0.024 0.000 0.945 158 L CA 0.325 55.037 54.840 -0.213 0.000 0.848 158 L CB 4.616 46.621 42.059 -0.090 0.000 1.334 158 L HN 0.561 8.640 8.230 -0.253 0.000 0.407 159 N N 5.547 124.312 118.700 0.108 0.000 2.426 159 N HA 0.722 nan 4.740 nan 0.000 0.275 159 N C -1.147 174.454 175.510 0.152 0.000 1.019 159 N CA 0.376 53.505 53.050 0.133 0.000 0.941 159 N CB 1.125 39.723 38.487 0.185 0.000 1.123 159 N HN 0.208 8.687 8.380 0.165 0.000 0.486 160 I N -2.656 117.934 120.570 0.033 0.000 2.619 160 I HA 0.722 nan 4.170 nan 0.000 0.292 160 I C -2.813 173.210 176.117 -0.157 0.000 1.100 160 I CA -3.883 57.353 61.300 -0.105 0.000 1.043 160 I CB 3.197 41.125 38.000 -0.119 0.000 1.239 160 I HN 0.638 8.742 8.210 0.004 0.108 0.420 161 P HA 0.469 nan 4.420 nan 0.000 0.286 161 P C -1.212 176.012 177.300 -0.128 0.000 1.261 161 P CA -1.366 61.636 63.100 -0.162 0.000 0.821 161 P CB 0.931 32.536 31.700 -0.159 0.000 1.013 162 I N 0.843 121.366 120.570 -0.080 0.000 2.556 162 I HA 0.120 nan 4.170 nan 0.000 0.284 162 I C 0.048 176.161 176.117 -0.008 0.000 1.114 162 I CA -0.376 60.907 61.300 -0.028 0.000 1.418 162 I CB -1.008 36.910 38.000 -0.136 0.000 1.394 162 I HN 0.135 8.292 8.210 -0.089 0.000 0.552 163 L N 5.893 127.151 121.223 0.058 0.000 2.416 163 L HA 0.361 nan 4.340 nan 0.000 0.262 163 L C -0.571 176.338 176.870 0.066 0.000 1.093 163 L CA -1.313 53.550 54.840 0.038 0.000 0.801 163 L CB 0.357 42.438 42.059 0.036 0.000 1.191 163 L HN 0.431 8.644 8.230 0.145 0.105 0.459 164 S N -0.284 115.443 115.700 0.046 0.000 2.593 164 S HA 0.013 nan 4.470 nan 0.000 0.269 164 S C 0.741 175.410 174.600 0.115 0.000 1.334 164 S CA -0.966 57.278 58.200 0.073 0.000 1.015 164 S CB 1.906 65.134 63.200 0.046 0.000 0.912 164 S HN 0.350 8.673 8.310 0.023 0.000 0.541 165 Y N 4.257 124.580 120.300 0.039 0.000 2.165 165 Y HA -0.376 nan 4.550 nan 0.000 0.286 165 Y C 1.683 177.608 175.900 0.041 0.000 1.155 165 Y CA 3.028 61.161 58.100 0.054 0.000 1.164 165 Y CB -0.186 38.302 38.460 0.046 0.000 0.978 165 Y HN 0.508 8.942 8.280 0.256 0.000 0.513 166 S N -1.733 113.925 115.700 -0.071 0.000 2.365 166 S HA -0.456 nan 4.470 nan 0.000 0.225 166 S C 2.444 176.942 174.600 -0.171 0.000 1.039 166 S CA 3.237 61.343 58.200 -0.157 0.000 1.033 166 S CB -0.777 62.408 63.200 -0.025 0.000 0.887 166 S HN -0.034 8.337 8.310 0.111 0.006 0.447 167 D N 1.722 122.064 120.400 -0.097 0.000 2.144 167 D HA -0.164 nan 4.640 nan 0.000 0.200 167 D C 2.106 178.330 176.300 -0.126 0.000 0.978 167 D CA 2.775 56.719 54.000 -0.093 0.000 0.833 167 D CB -0.245 40.525 40.800 -0.050 0.000 0.961 167 D HN -0.417 7.923 8.370 -0.049 0.000 0.470 168 c N 0.389 118.925 118.600 -0.106 0.000 2.453 168 c HA -0.262 nan 4.570 nan 0.000 0.277 168 c C 1.490 175.509 174.090 -0.119 0.000 1.262 168 c CA 3.061 59.351 56.329 -0.064 0.000 1.718 168 c CB -0.900 41.639 42.510 0.048 0.000 2.031 168 c HN 0.009 8.114 8.230 -0.080 0.077 0.480 169 N N 0.046 118.564 118.700 -0.303 0.000 2.244 169 N HA -0.252 nan 4.740 nan 0.000 0.183 169 N C 1.293 176.695 175.510 -0.179 0.000 1.016 169 N CA 3.398 56.277 53.050 -0.285 0.000 0.866 169 N CB -0.044 38.098 38.487 -0.576 0.000 0.980 169 N HN 0.416 8.417 8.380 -0.452 0.108 0.430 170 N N -0.213 118.370 118.700 -0.196 0.000 2.166 170 N HA -0.099 nan 4.740 nan 0.000 0.186 170 N C 1.166 176.556 175.510 -0.201 0.000 1.019 170 N CA 2.126 55.080 53.050 -0.160 0.000 0.856 170 N CB 0.193 38.596 38.487 -0.139 0.000 0.993 170 N HN -0.139 8.107 8.380 -0.223 0.000 0.426 171 S N -1.814 113.709 115.700 -0.295 0.000 2.387 171 S HA -0.190 nan 4.470 nan 0.000 0.226 171 S C 0.178 174.379 174.600 -0.666 0.000 1.026 171 S CA 2.980 60.848 58.200 -0.552 0.000 0.972 171 S CB 1.039 63.756 63.200 -0.805 0.000 0.814 171 S HN -0.627 7.442 8.310 -0.262 0.083 0.477 172 Y N -1.455 118.802 120.300 -0.072 0.000 2.584 172 Y HA 0.388 nan 4.550 nan 0.000 0.358 172 Y C -2.534 173.377 175.900 0.017 0.000 1.028 172 Y CA -3.684 54.413 58.100 -0.006 0.000 1.148 172 Y CB -0.623 37.923 38.460 0.145 0.000 1.126 172 Y HN -0.475 7.716 8.280 -0.147 0.000 0.658 173 P HA -0.177 nan 4.420 nan 0.000 0.256 173 P C 0.196 177.547 177.300 0.086 0.000 1.173 173 P CA 1.332 64.459 63.100 0.044 0.000 0.768 173 P CB -0.480 31.225 31.700 0.009 0.000 0.758 174 G N 3.240 112.094 108.800 0.089 0.000 2.155 174 G HA2 -0.377 nan 3.960 nan 0.000 0.257 174 G HA3 -0.377 nan 3.960 nan 0.000 0.257 174 G C -0.042 174.936 174.900 0.129 0.000 0.983 174 G CA 0.777 45.939 45.100 0.103 0.000 0.676 174 G HN 0.496 8.828 8.290 0.070 0.000 0.528 175 M N -2.309 117.404 119.600 0.188 0.000 2.337 175 M HA 0.044 nan 4.480 nan 0.000 0.256 175 M C -0.701 175.777 176.300 0.297 0.000 1.075 175 M CA 0.605 56.033 55.300 0.214 0.000 1.024 175 M CB 1.383 34.146 32.600 0.271 0.000 1.429 175 M HN -0.462 7.904 8.290 0.210 0.051 0.497 176 I N 1.221 121.972 120.570 0.301 0.000 2.304 176 I HA 0.115 nan 4.170 nan 0.000 0.291 176 I C -0.392 175.910 176.117 0.307 0.000 1.018 176 I CA -2.717 58.784 61.300 0.336 0.000 1.260 176 I CB -1.463 36.744 38.000 0.345 0.000 1.390 176 I HN -0.268 8.099 8.210 0.262 0.000 0.475 177 T N 2.831 117.530 114.554 0.241 0.000 2.880 177 T HA 0.356 nan 4.350 nan 0.000 0.279 177 T C 1.353 176.127 174.700 0.123 0.000 0.990 177 T CA -1.738 60.457 62.100 0.159 0.000 0.938 177 T CB 2.177 71.118 68.868 0.121 0.000 1.206 177 T HN -0.398 7.997 8.240 0.258 0.000 0.573 178 N N 0.506 119.231 118.700 0.043 0.000 2.443 178 N HA -0.208 nan 4.740 nan 0.000 0.184 178 N C 0.582 176.100 175.510 0.013 0.000 1.037 178 N CA 2.543 55.584 53.050 -0.014 0.000 0.896 178 N CB -0.877 37.572 38.487 -0.062 0.000 0.959 178 N HN 0.439 8.838 8.380 0.032 0.000 0.442 179 A N -1.320 121.539 122.820 0.065 0.000 2.337 179 A HA 0.182 nan 4.320 nan 0.000 0.227 179 A C -1.589 176.134 177.584 0.231 0.000 1.259 179 A CA -0.201 51.910 52.037 0.124 0.000 0.870 179 A CB 0.097 19.225 19.000 0.214 0.000 0.927 179 A HN -0.527 7.624 8.150 0.083 0.048 0.497 180 M N -1.418 118.313 119.600 0.218 0.000 2.572 180 M HA 0.703 nan 4.480 nan 0.000 0.299 180 M C -2.354 174.114 176.300 0.279 0.000 1.205 180 M CA -0.698 54.724 55.300 0.202 0.000 0.876 180 M CB 4.373 37.088 32.600 0.191 0.000 1.728 180 M HN -0.645 7.681 8.290 0.192 0.080 0.458 181 F N -4.610 115.420 119.950 0.134 0.000 2.645 181 F HA 0.606 nan 4.527 nan 0.000 0.310 181 F C -2.611 173.268 175.800 0.133 0.000 1.102 181 F CA -1.973 56.107 58.000 0.133 0.000 0.952 181 F CB 2.993 42.060 39.000 0.110 0.000 1.326 181 F HN 0.327 8.500 8.300 -0.212 0.000 0.456 182 c N 0.663 119.437 118.600 0.290 0.000 2.365 182 c HA 0.901 nan 4.570 nan 0.000 0.349 182 c C -1.370 172.913 174.090 0.322 0.000 1.191 182 c CA -0.949 55.487 56.329 0.178 0.000 2.114 182 c CB 2.238 44.818 42.510 0.116 0.000 2.367 182 c HN 0.874 9.328 8.230 0.374 0.000 0.530 183 A N 2.564 125.545 122.820 0.269 0.000 2.547 183 A HA 0.513 nan 4.320 nan 0.000 0.279 183 A C -2.468 175.156 177.584 0.067 0.000 1.088 183 A CA 0.125 52.247 52.037 0.142 0.000 0.796 183 A CB 2.075 21.099 19.000 0.040 0.000 1.308 183 A HN 0.402 8.728 8.150 0.294 0.000 0.415 184 Y N 2.469 122.798 120.300 0.048 0.000 2.327 184 Y HA -0.034 nan 4.550 nan 0.000 0.336 184 Y C 1.167 177.076 175.900 0.014 0.000 1.035 184 Y CA -1.111 57.006 58.100 0.028 0.000 1.165 184 Y CB 0.875 39.351 38.460 0.026 0.000 1.181 184 Y HN 0.268 8.637 8.280 0.149 0.000 0.494 185 L N 5.064 126.355 121.223 0.113 0.000 2.265 185 L HA -0.341 nan 4.340 nan 0.000 0.215 185 L C 1.382 178.286 176.870 0.057 0.000 1.117 185 L CA 2.479 57.346 54.840 0.046 0.000 0.782 185 L CB -0.477 41.583 42.059 0.003 0.000 0.914 185 L HN 0.642 8.930 8.230 0.098 0.000 0.441 186 E N -2.709 117.549 120.200 0.096 0.000 2.482 186 E HA -0.098 nan 4.350 nan 0.000 0.196 186 E C 0.071 176.704 176.600 0.056 0.000 1.047 186 E CA 0.045 56.481 56.400 0.060 0.000 0.869 186 E CB -0.068 29.660 29.700 0.047 0.000 0.836 186 E HN 0.177 8.593 8.360 0.149 0.033 0.520 187 G N -0.245 108.612 108.800 0.094 0.000 3.399 187 G HA2 -0.411 nan 3.960 nan 0.000 0.685 187 G HA3 -0.411 nan 3.960 nan 0.000 0.685 187 G C -0.879 174.056 174.900 0.058 0.000 0.952 187 G CA -0.139 45.011 45.100 0.082 0.000 0.793 187 G HN -0.506 7.687 8.290 0.139 0.180 0.492 188 K N 1.693 122.140 120.400 0.079 0.000 7.323 188 K HA -0.588 nan 4.320 nan 0.000 0.689 188 K C -2.369 174.345 176.600 0.190 0.000 2.565 188 K CA 0.838 57.197 56.287 0.121 0.000 1.883 188 K CB 0.190 32.765 32.500 0.124 0.000 1.982 188 K HN 0.413 8.735 8.250 0.120 0.000 0.295 189 D N -0.940 119.541 120.400 0.134 0.000 2.807 189 D HA 0.314 nan 4.640 nan 0.000 0.279 189 D C -1.559 174.803 176.300 0.104 0.000 1.247 189 D CA -0.448 53.634 54.000 0.136 0.000 0.749 189 D CB 3.592 44.464 40.800 0.119 0.000 1.264 189 D HN -0.078 8.350 8.370 0.096 0.000 0.421 190 S N -1.182 114.592 115.700 0.124 0.000 2.655 190 S HA 0.639 nan 4.470 nan 0.000 0.265 190 S C -1.137 173.501 174.600 0.063 0.000 1.240 190 S CA -0.393 57.866 58.200 0.099 0.000 0.986 190 S CB 1.499 64.791 63.200 0.154 0.000 0.985 190 S HN 0.230 8.638 8.310 0.163 0.000 0.562 191 c N -1.340 117.296 118.600 0.060 0.000 3.314 191 c HA 0.394 nan 4.570 nan 0.000 0.344 191 c C -1.421 172.714 174.090 0.074 0.000 1.461 191 c CA -1.204 55.160 56.329 0.057 0.000 1.249 191 c CB 3.438 45.982 42.510 0.056 0.000 1.632 191 c HN 0.109 8.609 8.230 0.068 -0.229 0.452 192 Q N 0.401 120.246 119.800 0.075 0.000 2.315 192 Q HA -0.251 nan 4.340 nan 0.000 0.289 192 Q C 0.776 176.853 176.000 0.128 0.000 1.044 192 Q CA 1.256 57.117 55.803 0.098 0.000 0.920 192 Q CB -0.315 28.471 28.738 0.080 0.000 1.214 192 Q HN 0.763 9.070 8.270 0.062 0.000 0.392 193 G N 5.087 113.983 108.800 0.159 0.000 2.254 193 G HA2 -0.455 nan 3.960 nan 0.000 0.225 193 G HA3 -0.455 nan 3.960 nan 0.000 0.225 193 G C 0.475 175.544 174.900 0.283 0.000 1.003 193 G CA 1.070 46.308 45.100 0.230 0.000 0.622 193 G HN 0.449 8.832 8.290 0.155 0.000 0.507 194 D N 2.031 122.541 120.400 0.183 0.000 2.333 194 D HA 0.053 nan 4.640 nan 0.000 0.208 194 D C 0.392 176.772 176.300 0.132 0.000 0.984 194 D CA 1.268 55.359 54.000 0.153 0.000 0.873 194 D CB 0.519 41.379 40.800 0.100 0.000 0.935 194 D HN 0.157 8.520 8.370 0.148 0.096 0.521 195 S N -0.254 115.523 115.700 0.129 0.000 2.599 195 S HA -0.512 nan 4.470 nan 0.000 0.303 195 S C 0.867 175.480 174.600 0.022 0.000 1.267 195 S CA 2.330 60.604 58.200 0.123 0.000 1.055 195 S CB -0.069 63.271 63.200 0.232 0.000 0.790 195 S HN -0.523 7.838 8.310 0.143 0.035 0.500 196 G N 5.140 113.951 108.800 0.018 0.000 2.225 196 G HA2 -0.418 nan 3.960 nan 0.000 0.254 196 G HA3 -0.418 nan 3.960 nan 0.000 0.254 196 G C -0.341 174.591 174.900 0.052 0.000 0.988 196 G CA 0.104 45.193 45.100 -0.019 0.000 0.625 196 G HN 0.807 9.027 8.290 0.075 0.115 0.527 197 G N 0.848 109.702 108.800 0.090 0.000 2.651 197 G HA2 0.205 nan 3.960 nan 0.000 0.260 197 G HA3 0.205 nan 3.960 nan 0.000 0.260 197 G C -2.551 172.432 174.900 0.137 0.000 1.216 197 G CA -1.760 43.408 45.100 0.113 0.000 0.913 197 G HN -0.262 7.986 8.290 0.093 0.098 0.535 198 P HA 0.366 nan 4.420 nan 0.000 0.281 198 P C -1.881 175.480 177.300 0.102 0.000 1.249 198 P CA -0.615 62.574 63.100 0.148 0.000 0.810 198 P CB 1.274 33.116 31.700 0.236 0.000 1.008 199 V N 0.832 120.788 119.914 0.069 0.000 2.419 199 V HA 0.388 nan 4.120 nan 0.000 0.287 199 V C -1.326 174.772 176.094 0.006 0.000 1.017 199 V CA -0.609 61.687 62.300 -0.006 0.000 0.844 199 V CB 1.640 33.413 31.823 -0.083 0.000 1.011 199 V HN -0.288 7.956 8.190 0.091 0.000 0.429 200 V N 7.442 127.350 119.914 -0.011 0.000 2.417 200 V HA 0.716 nan 4.120 nan 0.000 0.291 200 V C -1.435 174.639 176.094 -0.034 0.000 1.024 200 V CA -1.587 60.689 62.300 -0.039 0.000 0.861 200 V CB 2.172 33.952 31.823 -0.072 0.000 0.985 200 V HN 0.892 9.082 8.190 -0.001 0.000 0.436 201 c N 6.762 125.335 118.600 -0.045 0.000 2.481 201 c HA 0.468 nan 4.570 nan 0.000 0.324 201 c C -0.032 174.033 174.090 -0.041 0.000 1.170 201 c CA -1.894 54.408 56.329 -0.045 0.000 1.361 201 c CB 2.452 44.920 42.510 -0.070 0.000 1.977 201 c HN 0.687 8.887 8.230 -0.051 0.000 0.459 202 N N 3.016 121.699 118.700 -0.028 0.000 2.721 202 N HA -0.361 nan 4.740 nan 0.000 0.249 202 N C -0.453 175.043 175.510 -0.024 0.000 1.072 202 N CA 0.965 54.001 53.050 -0.023 0.000 0.710 202 N CB -0.928 37.542 38.487 -0.028 0.000 0.993 202 N HN 1.023 9.390 8.380 -0.021 0.000 0.547 203 G N -7.211 101.573 108.800 -0.025 0.000 2.148 203 G HA2 -0.476 nan 3.960 nan 0.000 0.254 203 G HA3 -0.476 nan 3.960 nan 0.000 0.254 203 G C -1.360 173.509 174.900 -0.052 0.000 0.981 203 G CA 0.136 45.216 45.100 -0.032 0.000 0.670 203 G HN 0.102 8.360 8.290 -0.022 0.019 0.528 210 Q N 1.372 121.198 119.800 0.043 0.000 2.373 210 Q HA 0.225 nan 4.340 nan 0.000 0.210 210 Q C -0.587 175.564 176.000 0.252 0.000 0.913 210 Q CA 0.237 56.076 55.803 0.059 0.000 0.911 210 Q CB 2.436 31.128 28.738 -0.077 0.000 1.040 210 Q HN 0.564 8.848 8.270 0.024 0.000 0.521 211 G N -4.096 104.881 108.800 0.295 0.000 2.694 211 G HA2 0.391 nan 3.960 nan 0.000 0.290 211 G HA3 0.391 nan 3.960 nan 0.000 0.290 211 G C -3.261 171.794 174.900 0.259 0.000 1.386 211 G CA -0.634 44.714 45.100 0.413 0.000 0.872 211 G HN -0.573 7.825 8.290 0.181 0.000 0.475 212 V N -0.003 120.068 119.914 0.261 0.000 2.531 212 V HA 0.440 nan 4.120 nan 0.000 0.301 212 V C -0.137 176.102 176.094 0.242 0.000 1.034 212 V CA -1.290 61.135 62.300 0.208 0.000 0.865 212 V CB 3.160 35.070 31.823 0.145 0.000 0.995 212 V HN -0.309 8.117 8.190 0.264 -0.077 0.424 213 V N 7.642 127.706 119.914 0.250 0.000 2.509 213 V HA -0.136 nan 4.120 nan 0.000 0.297 213 V C -0.672 175.451 176.094 0.048 0.000 1.014 213 V CA 1.524 63.911 62.300 0.145 0.000 1.127 213 V CB -1.583 30.337 31.823 0.161 0.000 0.925 213 V HN 0.463 8.785 8.190 0.221 0.000 0.480 214 S N 8.583 124.201 115.700 -0.136 0.000 3.142 214 S HA 0.555 nan 4.470 nan 0.000 0.223 214 S C -0.976 173.682 174.600 0.096 0.000 0.939 214 S CA 0.042 58.288 58.200 0.076 0.000 0.826 214 S CB 1.692 64.946 63.200 0.090 0.000 0.823 214 S HN 0.115 8.126 8.310 -0.498 0.000 0.612 215 W N -2.742 118.391 121.300 -0.279 0.000 2.874 215 W HA 0.318 nan 4.660 nan 0.000 0.403 215 W C -2.785 173.569 176.519 -0.275 0.000 1.144 215 W CA -0.633 56.550 57.345 -0.271 0.000 1.175 215 W CB 2.397 31.692 29.460 -0.275 0.000 1.483 215 W HN 0.302 8.133 8.180 -0.581 0.000 0.591 216 G N -3.600 105.283 108.800 0.137 0.000 2.322 216 G HA2 0.094 nan 3.960 nan 0.000 0.295 216 G HA3 0.094 nan 3.960 nan 0.000 0.295 216 G C -2.446 172.619 174.900 0.275 0.000 1.369 216 G CA 0.248 45.362 45.100 0.024 0.000 0.821 216 G HN -0.035 8.466 8.290 0.350 0.000 0.536 220 c N 1.566 120.219 118.600 0.088 0.000 3.246 220 c HA 0.145 nan 4.570 nan 0.000 0.204 220 c C -1.303 172.834 174.090 0.078 0.000 1.879 220 c CA -1.319 55.057 56.329 0.078 0.000 1.318 220 c CB -1.613 40.934 42.510 0.061 0.000 2.288 220 c HN 0.385 8.665 8.230 0.084 0.000 0.530 221 E N 0.035 120.285 120.200 0.083 0.000 3.086 221 E HA 0.090 nan 4.350 nan 0.000 0.312 221 E C -2.966 173.668 176.600 0.056 0.000 1.147 221 E CA -0.720 55.722 56.400 0.070 0.000 0.914 221 E CB 0.836 30.587 29.700 0.087 0.000 1.154 221 E HN 0.033 8.452 8.360 0.097 0.000 0.475 222 P HA -0.172 nan 4.420 nan 0.000 0.268 222 P C 0.091 177.386 177.300 -0.009 0.000 1.205 222 P CA 0.688 63.800 63.100 0.022 0.000 0.771 222 P CB 0.019 31.728 31.700 0.015 0.000 0.858 223 G N 4.379 113.159 108.800 -0.034 0.000 2.179 223 G HA2 -0.427 nan 3.960 nan 0.000 0.260 223 G HA3 -0.427 nan 3.960 nan 0.000 0.260 223 G C -0.413 174.378 174.900 -0.183 0.000 0.977 223 G CA 0.129 45.166 45.100 -0.104 0.000 0.641 223 G HN 0.813 8.970 8.290 -0.015 0.124 0.533 224 N N 0.724 119.374 118.700 -0.084 0.000 2.841 224 N HA 0.365 nan 4.740 nan 0.000 0.257 224 N C -2.773 172.798 175.510 0.102 0.000 1.396 224 N CA -2.778 50.257 53.050 -0.024 0.000 0.823 224 N CB 1.343 39.920 38.487 0.149 0.000 1.162 224 N HN -0.419 7.866 8.380 -0.017 0.085 0.503 225 P HA 0.060 nan 4.420 nan 0.000 0.274 225 P C -0.381 176.975 177.300 0.094 0.000 1.246 225 P CA -0.672 62.479 63.100 0.085 0.000 0.795 225 P CB 0.822 32.546 31.700 0.039 0.000 1.006 226 G N -2.142 106.678 108.800 0.033 0.000 2.527 226 G HA2 0.127 nan 3.960 nan 0.000 0.248 226 G HA3 0.127 nan 3.960 nan 0.000 0.248 226 G C -1.353 173.265 174.900 -0.471 0.000 1.231 226 G CA -0.485 44.478 45.100 -0.227 0.000 0.838 226 G HN -0.445 7.910 8.290 0.108 0.000 0.570 227 V N 2.162 121.487 119.914 -0.982 0.000 2.495 227 V HA 0.712 nan 4.120 nan 0.000 0.298 227 V C -1.063 174.305 176.094 -1.209 0.000 1.031 227 V CA -1.075 60.587 62.300 -1.063 0.000 0.871 227 V CB 1.312 32.079 31.823 -1.759 0.000 0.988 227 V HN 0.504 8.085 8.190 -1.015 0.000 0.432 228 Y N 4.253 124.120 120.300 -0.721 0.000 2.499 228 Y HA 0.475 nan 4.550 nan 0.000 0.347 228 Y C -1.440 174.183 175.900 -0.463 0.000 0.987 228 Y CA -2.579 55.126 58.100 -0.659 0.000 1.044 228 Y CB 4.290 42.120 38.460 -1.049 0.000 1.245 228 Y HN 1.054 8.918 8.280 -0.693 0.000 0.461 229 A N 1.196 124.026 122.820 0.018 0.000 2.450 229 A HA 0.065 nan 4.320 nan 0.000 0.255 229 A C -1.214 176.587 177.584 0.362 0.000 1.096 229 A CA -0.423 51.729 52.037 0.192 0.000 0.778 229 A CB 0.216 19.326 19.000 0.184 0.000 1.031 229 A HN 0.687 8.873 8.150 0.060 0.000 0.494 230 K N 6.793 127.477 120.400 0.474 0.000 2.127 230 K HA 0.037 nan 4.320 nan 0.000 0.261 230 K C 1.002 177.858 176.600 0.427 0.000 1.129 230 K CA -0.346 56.257 56.287 0.526 0.000 0.993 230 K CB -0.403 32.315 32.500 0.363 0.000 1.410 230 K HN 0.134 8.523 8.250 0.420 0.113 0.380 231 V N 4.342 124.514 119.914 0.430 0.000 2.380 231 V HA -0.460 nan 4.120 nan 0.000 0.251 231 V C 1.567 177.824 176.094 0.272 0.000 1.063 231 V CA 3.950 66.495 62.300 0.408 0.000 1.055 231 V CB -0.880 31.107 31.823 0.273 0.000 0.657 231 V HN 0.153 8.612 8.190 0.448 0.000 0.455 232 c N -2.443 116.235 118.600 0.130 0.000 2.409 232 c HA -0.203 nan 4.570 nan 0.000 0.284 232 c C 1.654 175.733 174.090 -0.018 0.000 1.354 232 c CA 2.006 58.359 56.329 0.041 0.000 1.787 232 c CB -1.869 40.632 42.510 -0.014 0.000 1.900 232 c HN 0.085 8.375 8.230 0.126 0.016 0.520 233 I N -3.110 117.382 120.570 -0.131 0.000 3.793 233 I HA 0.083 nan 4.170 nan 0.000 0.315 233 I C -0.183 175.703 176.117 -0.385 0.000 1.275 233 I CA 1.244 62.366 61.300 -0.298 0.000 1.214 233 I CB -0.101 37.639 38.000 -0.435 0.000 1.018 233 I HN -0.722 7.382 8.210 -0.118 0.034 0.439 234 F N -0.629 119.391 119.950 0.117 0.000 2.653 234 F HA 0.288 nan 4.527 nan 0.000 0.304 234 F C 0.397 176.324 175.800 0.212 0.000 1.092 234 F CA -0.688 57.434 58.000 0.204 0.000 1.279 234 F CB 0.309 39.459 39.000 0.250 0.000 1.044 234 F HN 0.052 8.231 8.300 0.099 0.181 0.564 235 N N 1.322 120.167 118.700 0.240 0.000 2.094 235 N HA -0.384 nan 4.740 nan 0.000 0.191 235 N C 1.598 177.187 175.510 0.132 0.000 1.023 235 N CA 4.366 57.508 53.050 0.153 0.000 0.857 235 N CB -0.492 38.044 38.487 0.081 0.000 1.013 235 N HN -0.316 8.102 8.380 0.161 0.059 0.426 236 D N -0.418 120.075 120.400 0.155 0.000 2.117 236 D HA -0.198 nan 4.640 nan 0.000 0.198 236 D C 2.152 178.553 176.300 0.168 0.000 0.982 236 D CA 3.608 57.686 54.000 0.131 0.000 0.828 236 D CB -0.661 40.215 40.800 0.127 0.000 0.967 236 D HN 0.184 8.641 8.370 0.161 0.010 0.464 237 W N 1.360 122.740 121.300 0.134 0.000 2.381 237 W HA -0.262 nan 4.660 nan 0.000 0.301 237 W C 1.564 178.111 176.519 0.046 0.000 1.205 237 W CA 3.510 60.932 57.345 0.128 0.000 1.285 237 W CB 0.050 29.673 29.460 0.271 0.000 1.133 237 W HN -0.932 7.537 8.180 0.482 0.000 0.521 238 L N -2.501 118.705 121.223 -0.029 0.000 1.994 238 L HA -0.608 nan 4.340 nan 0.000 0.208 238 L C 2.242 178.884 176.870 -0.379 0.000 1.071 238 L CA 3.684 58.342 54.840 -0.304 0.000 0.745 238 L CB -0.380 41.659 42.059 -0.033 0.000 0.892 238 L HN 0.456 8.859 8.230 0.289 0.000 0.431 239 T N -4.262 110.176 114.554 -0.195 0.000 2.746 239 T HA -0.325 nan 4.350 nan 0.000 0.267 239 T C 1.672 176.248 174.700 -0.207 0.000 1.039 239 T CA 3.185 65.176 62.100 -0.181 0.000 1.142 239 T CB -0.466 68.354 68.868 -0.080 0.000 0.866 239 T HN 0.026 8.215 8.240 -0.084 0.000 0.444 240 S N 2.008 117.598 115.700 -0.183 0.000 2.348 240 S HA -0.245 nan 4.470 nan 0.000 0.221 240 S C 1.884 176.361 174.600 -0.205 0.000 1.033 240 S CA 2.894 61.006 58.200 -0.146 0.000 1.010 240 S CB 0.408 63.560 63.200 -0.078 0.000 0.891 240 S HN -0.369 7.855 8.310 -0.143 0.000 0.442 241 T N 4.336 118.644 114.554 -0.409 0.000 2.833 241 T HA -0.271 nan 4.350 nan 0.000 0.269 241 T C 1.578 176.003 174.700 -0.460 0.000 1.054 241 T CA 4.211 66.059 62.100 -0.420 0.000 1.135 241 T CB -0.253 68.003 68.868 -1.019 0.000 0.869 241 T HN -0.131 7.771 8.240 -0.563 0.000 0.466 242 M N -0.652 118.515 119.600 -0.723 0.000 2.686 242 M HA -0.109 nan 4.480 nan 0.000 0.216 242 M C -0.619 175.558 176.300 -0.206 0.000 1.221 242 M CA 1.022 55.774 55.300 -0.913 0.000 0.992 242 M CB -0.979 30.970 32.600 -1.086 0.000 1.739 242 M HN -0.307 7.575 8.290 -0.652 0.017 0.461 243 A N -2.104 120.686 122.820 -0.050 0.000 1.996 243 A HA 0.156 nan 4.320 nan 0.000 0.185 243 A C 0.240 177.849 177.584 0.043 0.000 1.803 243 A CA 0.995 53.051 52.037 0.032 0.000 1.335 243 A CB 0.694 19.680 19.000 -0.023 0.000 1.486 243 A HN -0.500 7.491 8.150 -0.069 0.117 0.408 244 S N -0.694 115.010 115.700 0.005 0.000 2.528 244 S HA -0.049 nan 4.470 nan 0.000 0.219 244 S C 0.389 174.828 174.600 -0.269 0.000 0.985 244 S CA 1.396 59.506 58.200 -0.150 0.000 0.914 244 S CB 1.010 64.053 63.200 -0.262 0.000 0.776 244 S HN -0.465 7.857 8.310 0.019 0.000 0.526 245 Y N 0.000 120.386 120.300 0.144 0.000 2.660 245 Y HA 0.000 nan 4.550 nan 0.000 0.201 245 Y CA 0.000 58.236 58.100 0.227 0.000 1.940 245 Y CB 0.000 38.665 38.460 0.342 0.000 1.050 245 Y HN 0.000 8.448 8.280 0.365 0.051 0.758