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 3dd5_1_G DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIL PAHFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.591 174.600 -0.016 0.000 1.055 32 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 32 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 33 S N 1.755 117.447 115.700 -0.012 0.000 2.501 33 S HA 0.275 4.746 4.470 0.000 0.000 0.220 33 S C 0.209 174.812 174.600 0.005 0.000 0.997 33 S CA 0.622 58.819 58.200 -0.004 0.000 0.919 33 S CB 0.235 63.433 63.200 -0.004 0.000 0.778 33 S HN 0.675 nan 8.310 nan 0.000 0.523 34 T N 3.378 117.930 114.554 -0.003 0.000 2.809 34 T HA 0.516 4.866 4.350 0.000 0.000 0.284 34 T C -0.644 174.049 174.700 -0.011 0.000 0.992 34 T CA -0.678 61.419 62.100 -0.005 0.000 0.957 34 T CB 1.103 69.963 68.868 -0.012 0.000 0.942 34 T HN 0.001 nan 8.240 nan 0.000 0.439 35 R N 3.072 123.565 120.500 -0.012 0.000 2.574 35 R HA 0.424 4.764 4.340 0.000 0.000 0.288 35 R C -0.830 175.444 176.300 -0.043 0.000 1.004 35 R CA -0.799 55.288 56.100 -0.022 0.000 0.895 35 R CB 1.470 31.768 30.300 -0.004 0.000 1.191 35 R HN 0.536 nan 8.270 nan 0.000 0.444 36 N N 1.714 120.371 118.700 -0.072 0.000 2.571 36 N HA 0.078 4.818 4.740 0.000 0.000 0.298 36 N C 0.059 175.458 175.510 -0.184 0.000 1.671 36 N CA -0.164 52.822 53.050 -0.106 0.000 0.900 36 N CB 1.219 39.650 38.487 -0.092 0.000 1.365 36 N HN 0.591 nan 8.380 nan 0.000 0.493 37 E N 0.203 120.283 120.200 -0.201 0.000 2.347 37 E HA -0.069 4.281 4.350 0.000 0.000 0.196 37 E C 1.541 177.682 176.600 -0.765 0.000 1.008 37 E CA 0.519 56.687 56.400 -0.387 0.000 0.852 37 E CB 0.312 29.875 29.700 -0.230 0.000 0.783 37 E HN 0.193 nan 8.360 nan 0.000 0.505 38 L N 0.375 121.328 121.223 -0.449 0.000 2.307 38 L HA 0.016 4.356 4.340 0.000 0.000 0.211 38 L C 1.597 178.250 176.870 -0.362 0.000 1.099 38 L CA 1.506 56.101 54.840 -0.408 0.000 0.816 38 L CB 0.223 42.251 42.059 -0.051 0.000 0.952 38 L HN -0.076 nan 8.230 nan 0.000 0.455 39 E N -0.896 119.143 120.200 -0.269 0.000 2.190 39 E HA -0.082 4.269 4.350 0.000 0.000 0.191 39 E C 1.651 178.122 176.600 -0.216 0.000 0.978 39 E CA 1.225 57.512 56.400 -0.189 0.000 0.839 39 E CB 0.072 29.698 29.700 -0.124 0.000 0.787 39 E HN 0.654 nan 8.360 nan 0.000 0.473 40 T N -1.793 112.593 114.554 -0.280 0.000 3.081 40 T HA 0.128 4.478 4.350 0.000 0.000 0.250 40 T C 0.983 175.497 174.700 -0.309 0.000 1.100 40 T CA 0.044 62.001 62.100 -0.239 0.000 1.038 40 T CB 0.326 69.077 68.868 -0.194 0.000 0.962 40 T HN 0.024 nan 8.240 nan 0.000 0.516 41 G N 1.154 109.613 108.800 -0.568 0.000 2.467 41 G HA2 0.436 4.397 3.960 0.000 0.000 0.257 41 G HA3 0.436 4.397 3.960 0.000 0.000 0.257 41 G C -0.461 174.298 174.900 -0.235 0.000 1.227 41 G CA -0.474 44.192 45.100 -0.724 0.000 0.835 41 G HN 0.379 nan 8.290 nan 0.000 0.556 42 S N -0.179 115.564 115.700 0.072 0.000 2.541 42 S HA 0.348 4.819 4.470 0.000 0.000 0.283 42 S C 1.702 176.519 174.600 0.362 0.000 1.196 42 S CA 0.091 58.396 58.200 0.175 0.000 1.062 42 S CB 1.263 64.533 63.200 0.116 0.000 1.009 42 S HN 0.852 nan 8.310 nan 0.000 0.502 43 S N 3.224 119.076 115.700 0.255 0.000 2.383 43 S HA -0.121 4.349 4.470 0.000 0.000 0.227 43 S C 1.721 176.389 174.600 0.112 0.000 1.026 43 S CA 1.143 59.459 58.200 0.192 0.000 0.981 43 S CB -1.014 62.259 63.200 0.122 0.000 0.818 43 S HN 1.104 nan 8.310 nan 0.000 0.472 44 S N 1.347 117.106 115.700 0.098 0.000 2.894 44 S HA 0.501 4.972 4.470 0.000 0.000 0.231 44 S C 0.515 175.154 174.600 0.064 0.000 0.971 44 S CA -0.036 58.202 58.200 0.063 0.000 1.005 44 S CB -0.726 62.504 63.200 0.051 0.000 0.799 44 S HN 1.041 nan 8.310 nan 0.000 0.527 45 A N -0.238 122.633 122.820 0.084 0.000 3.192 45 A HA 0.400 4.721 4.320 0.000 0.000 0.225 45 A C -0.210 177.404 177.584 0.050 0.000 1.208 45 A CA -0.529 51.558 52.037 0.082 0.000 1.176 45 A CB -0.424 18.655 19.000 0.131 0.000 1.318 45 A HN 0.557 nan 8.150 nan 0.000 0.804 46 c N 2.268 120.816 118.600 -0.087 0.000 2.365 46 c HA 0.925 5.495 4.570 0.000 0.000 0.351 46 c C -2.138 171.692 174.090 -0.433 0.000 1.240 46 c CA -1.213 54.911 56.329 -0.341 0.000 2.062 46 c CB 0.693 43.065 42.510 -0.229 0.000 2.387 46 c HN 0.645 nan 8.230 nan 0.000 0.537 47 P HA 0.380 nan 4.420 nan 0.000 0.286 47 P C -0.051 177.029 177.300 -0.366 0.000 1.292 47 P CA -0.584 62.211 63.100 -0.509 0.000 0.842 47 P CB 0.896 32.180 31.700 -0.694 0.000 1.207 48 K N -0.542 119.699 120.400 -0.265 0.000 2.097 48 K HA 0.059 4.379 4.320 0.000 0.000 0.205 48 K C -0.100 176.340 176.600 -0.267 0.000 1.050 48 K CA 1.052 57.198 56.287 -0.235 0.000 0.938 48 K CB 0.003 32.371 32.500 -0.220 0.000 0.718 48 K HN 0.210 nan 8.250 nan 0.000 0.442 49 V N 1.888 121.629 119.914 -0.288 0.000 2.577 49 V HA 0.349 4.469 4.120 0.000 0.000 0.303 49 V C -0.808 175.220 176.094 -0.110 0.000 1.042 49 V CA -0.806 61.358 62.300 -0.225 0.000 0.872 49 V CB 1.846 33.464 31.823 -0.341 0.000 0.998 49 V HN 0.063 nan 8.190 nan 0.000 0.423 50 I N 5.024 125.585 120.570 -0.015 0.000 2.378 50 I HA 0.429 4.599 4.170 0.000 0.000 0.291 50 I C -1.238 174.995 176.117 0.193 0.000 0.992 50 I CA -0.794 60.582 61.300 0.126 0.000 1.154 50 I CB 1.497 39.588 38.000 0.152 0.000 1.315 50 I HN 0.620 nan 8.210 nan 0.000 0.448 51 Y N 7.896 128.247 120.300 0.084 0.000 2.334 51 Y HA 0.653 5.203 4.550 0.000 0.000 0.336 51 Y C -0.968 174.972 175.900 0.067 0.000 0.960 51 Y CA -1.283 56.867 58.100 0.084 0.000 1.164 51 Y CB 0.950 39.476 38.460 0.110 0.000 1.155 51 Y HN 0.405 nan 8.280 nan 0.000 0.478 52 I N 8.099 128.540 120.570 -0.215 0.000 2.339 52 I HA 0.294 4.464 4.170 0.000 0.000 0.290 52 I C -1.022 174.891 176.117 -0.340 0.000 0.994 52 I CA -0.597 60.486 61.300 -0.361 0.000 1.191 52 I CB 0.958 38.657 38.000 -0.501 0.000 1.343 52 I HN 0.555 nan 8.210 nan 0.000 0.458 53 F N 6.131 125.777 119.950 -0.507 0.000 2.508 53 F HA 0.813 5.340 4.527 0.000 0.000 0.325 53 F C -0.416 175.340 175.800 -0.073 0.000 1.090 53 F CA -0.609 57.216 58.000 -0.292 0.000 0.945 53 F CB 1.543 40.326 39.000 -0.362 0.000 1.156 53 F HN 0.433 nan 8.300 nan 0.000 0.463 54 A N 6.736 129.048 122.820 -0.847 0.000 2.304 54 A HA 0.592 4.912 4.320 0.000 0.000 0.314 54 A C -0.483 176.702 177.584 -0.666 0.000 1.187 54 A CA -0.942 50.812 52.037 -0.472 0.000 0.810 54 A CB 0.711 19.524 19.000 -0.311 0.000 1.183 54 A HN 0.930 nan 8.150 nan 0.000 0.487 55 R N 2.015 122.504 120.500 -0.018 0.000 2.822 55 R HA 0.636 4.976 4.340 0.000 0.000 0.277 55 R C 0.341 176.762 176.300 0.202 0.000 1.102 55 R CA 0.160 56.428 56.100 0.279 0.000 1.207 55 R CB 0.421 30.910 30.300 0.316 0.000 1.139 55 R HN 0.665 nan 8.270 nan 0.000 0.557 56 A N 1.158 124.100 122.820 0.204 0.000 2.259 56 A HA 0.332 4.652 4.320 0.000 0.000 0.278 56 A C -0.209 177.380 177.584 0.008 0.000 1.107 56 A CA -0.658 51.367 52.037 -0.020 0.000 0.828 56 A CB 0.434 19.236 19.000 -0.329 0.000 1.111 56 A HN 0.792 nan 8.150 nan 0.000 0.498 57 S N -0.168 115.514 115.700 -0.030 0.000 2.573 57 S HA 0.375 4.845 4.470 0.000 0.000 0.277 57 S C 1.106 175.692 174.600 -0.024 0.000 1.346 57 S CA 0.517 58.698 58.200 -0.031 0.000 1.034 57 S CB 0.490 63.676 63.200 -0.022 0.000 0.879 57 S HN 1.163 nan 8.310 nan 0.000 0.528 58 T N -0.418 114.113 114.554 -0.039 0.000 10.222 58 T HA -0.243 4.107 4.350 0.000 0.000 0.382 58 T C 0.217 174.912 174.700 -0.009 0.000 1.698 58 T CA 1.784 63.872 62.100 -0.021 0.000 2.662 58 T CB -1.551 67.319 68.868 0.002 0.000 2.712 58 T HN 0.787 nan 8.240 nan 0.000 1.066 59 E N 3.423 123.630 120.200 0.011 0.000 2.502 59 E HA 0.124 4.474 4.350 0.000 0.000 0.261 59 E C -2.102 174.501 176.600 0.005 0.000 0.974 59 E CA -0.815 55.609 56.400 0.040 0.000 0.936 59 E CB 0.333 30.100 29.700 0.111 0.000 0.926 59 E HN 0.378 nan 8.360 nan 0.000 0.459 60 P HA 0.087 nan 4.420 nan 0.000 0.274 60 P C 0.530 177.830 177.300 0.000 0.000 1.231 60 P CA 0.185 63.283 63.100 -0.004 0.000 0.790 60 P CB 1.035 32.734 31.700 -0.001 0.000 0.951 61 G N 3.111 111.903 108.800 -0.014 0.000 2.547 61 G HA2 -0.302 3.658 3.960 0.000 0.000 0.271 61 G HA3 -0.302 3.658 3.960 0.000 0.000 0.271 61 G C 0.519 175.416 174.900 -0.005 0.000 1.209 61 G CA 0.571 45.667 45.100 -0.008 0.000 0.959 61 G HN 0.759 nan 8.290 nan 0.000 0.563 62 N N -1.102 117.613 118.700 0.025 0.000 2.181 62 N HA 0.227 4.967 4.740 0.000 0.000 0.207 62 N C 1.651 177.246 175.510 0.141 0.000 1.182 62 N CA 1.162 54.246 53.050 0.057 0.000 0.893 62 N CB 0.305 38.816 38.487 0.040 0.000 1.032 62 N HN 0.438 nan 8.380 nan 0.000 0.513 63 M N -0.171 119.508 119.600 0.133 0.000 2.538 63 M HA 0.325 4.806 4.480 0.000 0.000 0.259 63 M C 0.878 177.294 176.300 0.194 0.000 1.217 63 M CA 0.807 56.217 55.300 0.184 0.000 1.131 63 M CB -0.175 32.450 32.600 0.041 0.000 1.382 63 M HN 0.305 nan 8.290 nan 0.000 0.520 64 G N 2.217 111.099 108.800 0.136 0.000 2.632 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.224 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.224 64 G C 0.110 175.021 174.900 0.018 0.000 1.341 64 G CA -0.101 45.072 45.100 0.122 0.000 0.880 64 G HN 0.554 nan 8.290 nan 0.000 0.566 65 I N -3.020 117.541 120.570 -0.015 0.000 4.310 65 I HA 0.504 4.674 4.170 0.000 0.000 0.328 65 I C 1.149 177.136 176.117 -0.217 0.000 1.406 65 I CA 0.915 62.160 61.300 -0.092 0.000 1.174 65 I CB 0.610 38.574 38.000 -0.060 0.000 1.279 65 I HN 0.867 nan 8.210 nan 0.000 0.471 66 S N 1.131 116.647 115.700 -0.306 0.000 3.385 66 S HA 0.578 5.048 4.470 0.000 0.000 0.176 66 S C 1.920 176.145 174.600 -0.623 0.000 0.851 66 S CA 0.381 58.159 58.200 -0.704 0.000 1.039 66 S CB -0.522 61.916 63.200 -1.269 0.000 1.241 66 S HN 0.206 nan 8.310 nan 0.000 0.859 67 A N 1.965 124.442 122.820 -0.572 0.000 1.873 67 A HA 0.130 4.451 4.320 0.000 0.000 0.218 67 A C 2.294 179.610 177.584 -0.446 0.000 1.193 67 A CA 2.366 54.207 52.037 -0.327 0.000 0.629 67 A CB -2.044 16.973 19.000 0.028 0.000 0.826 67 A HN 0.894 nan 8.150 nan 0.000 0.447 68 G N 0.015 108.229 108.800 -0.977 0.000 2.587 68 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 68 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 68 G C -0.169 174.440 174.900 -0.486 0.000 1.240 68 G CA 1.420 45.592 45.100 -1.546 0.000 0.794 68 G HN 0.479 nan 8.290 nan 0.000 0.580 69 P HA -0.116 nan 4.420 nan 0.000 0.216 69 P C 1.925 179.154 177.300 -0.118 0.000 1.157 69 P CA 1.052 64.060 63.100 -0.153 0.000 0.880 69 P CB -0.111 31.496 31.700 -0.155 0.000 0.791 70 I N -1.501 118.970 120.570 -0.165 0.000 2.179 70 I HA -0.205 3.965 4.170 0.000 0.000 0.242 70 I C 2.212 178.283 176.117 -0.076 0.000 1.088 70 I CA 1.343 62.570 61.300 -0.123 0.000 1.357 70 I CB -0.747 37.158 38.000 -0.157 0.000 1.051 70 I HN -0.183 nan 8.210 nan 0.000 0.409 71 V N 0.885 120.762 119.914 -0.063 0.000 2.307 71 V HA -0.250 3.870 4.120 0.000 0.000 0.245 71 V C 2.687 178.686 176.094 -0.158 0.000 1.045 71 V CA 1.814 64.071 62.300 -0.073 0.000 1.024 71 V CB -1.213 30.603 31.823 -0.011 0.000 0.651 71 V HN 0.491 nan 8.190 nan 0.000 0.449 72 A N -0.012 122.775 122.820 -0.054 0.000 2.084 72 A HA -0.269 4.051 4.320 0.000 0.000 0.221 72 A C 1.856 179.457 177.584 0.028 0.000 1.161 72 A CA 2.188 54.264 52.037 0.065 0.000 0.653 72 A CB -0.533 18.648 19.000 0.302 0.000 0.802 72 A HN 0.586 nan 8.150 nan 0.000 0.457 73 D N -0.637 119.760 120.400 -0.006 0.000 2.240 73 D HA 0.186 4.826 4.640 0.000 0.000 0.206 73 D C 2.231 178.525 176.300 -0.009 0.000 0.963 73 D CA 1.086 55.084 54.000 -0.003 0.000 0.863 73 D CB -0.395 40.395 40.800 -0.018 0.000 0.973 73 D HN 0.381 nan 8.370 nan 0.000 0.501 74 A N 1.079 123.884 122.820 -0.025 0.000 1.865 74 A HA -0.145 4.175 4.320 0.000 0.000 0.217 74 A C 2.288 179.867 177.584 -0.010 0.000 1.191 74 A CA 1.098 53.120 52.037 -0.025 0.000 0.623 74 A CB -0.919 18.066 19.000 -0.024 0.000 0.826 74 A HN 0.196 nan 8.150 nan 0.000 0.444 75 L N -0.643 120.590 121.223 0.016 0.000 2.012 75 L HA -0.235 4.105 4.340 0.000 0.000 0.210 75 L C 2.649 179.629 176.870 0.182 0.000 1.073 75 L CA 1.772 56.700 54.840 0.147 0.000 0.748 75 L CB -0.835 41.276 42.059 0.087 0.000 0.891 75 L HN 0.445 nan 8.230 nan 0.000 0.431 76 E N -0.080 120.184 120.200 0.106 0.000 2.097 76 E HA -0.264 4.086 4.350 0.000 0.000 0.196 76 E C 2.351 178.982 176.600 0.051 0.000 1.000 76 E CA 1.025 57.481 56.400 0.094 0.000 0.804 76 E CB -0.213 29.530 29.700 0.072 0.000 0.740 76 E HN 0.304 nan 8.360 nan 0.000 0.454 77 R N 1.246 121.753 120.500 0.011 0.000 2.092 77 R HA -0.109 4.231 4.340 0.000 0.000 0.231 77 R C 2.049 178.307 176.300 -0.071 0.000 1.119 77 R CA 1.049 57.135 56.100 -0.024 0.000 0.970 77 R CB -0.217 30.064 30.300 -0.032 0.000 0.864 77 R HN 0.230 nan 8.270 nan 0.000 0.440 78 I N -1.120 119.368 120.570 -0.137 0.000 2.703 78 I HA -0.124 4.046 4.170 0.000 0.000 0.259 78 I C 1.012 176.880 176.117 -0.415 0.000 1.151 78 I CA 0.834 61.924 61.300 -0.350 0.000 1.470 78 I CB 0.011 37.633 38.000 -0.629 0.000 1.112 78 I HN 0.062 nan 8.210 nan 0.000 0.437 79 Y N 0.689 120.984 120.300 -0.008 0.000 2.471 79 Y HA 0.457 5.007 4.550 0.000 0.000 0.249 79 Y C 1.134 177.032 175.900 -0.004 0.000 1.116 79 Y CA -0.017 58.077 58.100 -0.009 0.000 1.240 79 Y CB 0.720 39.172 38.460 -0.013 0.000 1.251 79 Y HN 0.099 nan 8.280 nan 0.000 0.527 80 G N 0.952 109.827 108.800 0.125 0.000 2.850 80 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 80 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 80 G C 0.791 175.750 174.900 0.099 0.000 1.164 80 G CA -0.328 44.824 45.100 0.086 0.000 0.826 80 G HN 0.522 nan 8.290 nan 0.000 0.586 81 A N 2.203 125.074 122.820 0.085 0.000 1.958 81 A HA -0.207 4.113 4.320 0.000 0.000 0.221 81 A C 2.435 180.086 177.584 0.112 0.000 1.178 81 A CA 2.385 54.482 52.037 0.100 0.000 0.642 81 A CB -0.442 18.609 19.000 0.085 0.000 0.816 81 A HN 0.960 nan 8.150 nan 0.000 0.453 82 N N 0.371 119.122 118.700 0.085 0.000 2.096 82 N HA -0.187 4.553 4.740 0.000 0.000 0.195 82 N C 0.750 176.279 175.510 0.031 0.000 1.017 82 N CA 1.910 55.002 53.050 0.070 0.000 0.870 82 N CB -0.473 38.042 38.487 0.047 0.000 1.024 82 N HN 0.468 nan 8.380 nan 0.000 0.434 83 D N -0.091 120.325 120.400 0.026 0.000 2.339 83 D HA 0.115 4.755 4.640 0.000 0.000 0.217 83 D C -0.341 175.915 176.300 -0.074 0.000 1.050 83 D CA 0.159 54.135 54.000 -0.040 0.000 0.856 83 D CB 0.620 41.426 40.800 0.011 0.000 0.922 83 D HN -0.043 nan 8.370 nan 0.000 0.518 84 V N 1.027 120.958 119.914 0.028 0.000 2.531 84 V HA 0.279 4.399 4.120 0.000 0.000 0.301 84 V C -0.782 175.465 176.094 0.254 0.000 1.034 84 V CA -1.007 61.341 62.300 0.080 0.000 0.865 84 V CB 2.014 33.915 31.823 0.131 0.000 0.995 84 V HN -0.005 nan 8.190 nan 0.000 0.424 85 W N 4.060 125.388 121.300 0.047 0.000 2.308 85 W HA 0.590 5.250 4.660 0.000 0.000 0.311 85 W C -0.341 176.221 176.519 0.072 0.000 1.088 85 W CA -1.152 56.219 57.345 0.044 0.000 1.309 85 W CB 1.410 30.880 29.460 0.017 0.000 1.229 85 W HN 0.305 nan 8.180 nan 0.000 0.427 86 V N 4.596 124.666 119.914 0.261 0.000 2.406 86 V HA 0.302 4.422 4.120 0.000 0.000 0.272 86 V C -0.060 176.059 176.094 0.042 0.000 1.043 86 V CA -0.645 61.764 62.300 0.182 0.000 0.915 86 V CB 0.994 32.928 31.823 0.186 0.000 0.988 86 V HN 0.391 nan 8.190 nan 0.000 0.466 87 Q N 3.677 123.452 119.800 -0.042 0.000 2.331 87 Q HA 0.695 5.036 4.340 0.000 0.000 0.272 87 Q C -0.414 175.520 176.000 -0.109 0.000 1.062 87 Q CA -0.135 55.621 55.803 -0.078 0.000 0.806 87 Q CB 2.207 30.894 28.738 -0.086 0.000 1.312 87 Q HN 0.852 nan 8.270 nan 0.000 0.431 88 G N 1.328 110.098 108.800 -0.050 0.000 2.389 88 G HA2 0.503 4.463 3.960 0.000 0.000 0.328 88 G HA3 0.503 4.463 3.960 0.000 0.000 0.328 88 G C -0.912 173.987 174.900 -0.002 0.000 1.133 88 G CA -0.694 44.411 45.100 0.009 0.000 0.891 88 G HN 0.530 nan 8.290 nan 0.000 0.485 89 V N 2.517 122.445 119.914 0.024 0.000 2.377 89 V HA 0.364 4.484 4.120 0.000 0.000 0.254 89 V C 1.232 177.412 176.094 0.143 0.000 1.060 89 V CA 0.684 63.017 62.300 0.053 0.000 1.068 89 V CB -0.110 31.737 31.823 0.040 0.000 1.113 89 V HN 0.903 nan 8.190 nan 0.000 0.484 90 G N 3.023 111.867 108.800 0.074 0.000 3.365 90 G HA2 0.615 4.575 3.960 0.000 0.000 0.185 90 G HA3 0.615 4.575 3.960 0.000 0.000 0.185 90 G C 0.887 175.824 174.900 0.062 0.000 1.565 90 G CA 0.262 45.396 45.100 0.057 0.000 0.984 90 G HN 1.071 nan 8.290 nan 0.000 0.604 91 G N 1.099 109.915 108.800 0.027 0.000 2.700 91 G HA2 -0.305 3.656 3.960 0.000 0.000 0.350 91 G HA3 -0.305 3.656 3.960 0.000 0.000 0.350 91 G C -0.153 174.770 174.900 0.038 0.000 1.250 91 G CA 1.522 46.637 45.100 0.024 0.000 0.978 91 G HN 0.750 nan 8.290 nan 0.000 0.551 92 P HA 0.048 nan 4.420 nan 0.000 0.237 92 P C 0.312 177.682 177.300 0.117 0.000 1.178 92 P CA 0.682 63.820 63.100 0.063 0.000 0.766 92 P CB 0.042 31.775 31.700 0.055 0.000 0.876 93 Y N 2.147 122.442 120.300 -0.008 0.000 2.640 93 Y HA 0.144 4.694 4.550 0.000 0.000 0.355 93 Y C 1.231 177.128 175.900 -0.006 0.000 1.088 93 Y CA -0.882 57.213 58.100 -0.009 0.000 1.443 93 Y CB -0.554 37.895 38.460 -0.018 0.000 1.224 93 Y HN -0.213 nan 8.280 nan 0.000 0.516 94 L N 5.513 126.655 121.223 -0.134 0.000 2.418 94 L HA 0.103 4.444 4.340 0.000 0.000 0.218 94 L C 1.683 178.314 176.870 -0.398 0.000 1.125 94 L CA 0.569 55.279 54.840 -0.218 0.000 0.835 94 L CB -0.594 41.419 42.059 -0.076 0.000 0.953 94 L HN 0.826 nan 8.230 nan 0.000 0.454 95 A N 1.362 123.788 122.820 -0.656 0.000 2.748 95 A HA -0.260 4.060 4.320 0.000 0.000 0.297 95 A C 0.330 177.824 177.584 -0.150 0.000 1.508 95 A CA 0.939 52.696 52.037 -0.468 0.000 0.799 95 A CB -2.509 16.106 19.000 -0.642 0.000 1.011 95 A HN 0.726 nan 8.150 nan 0.000 0.500 96 D N -1.308 119.051 120.400 -0.070 0.000 2.382 96 D HA 0.378 5.018 4.640 0.000 0.000 0.240 96 D C 1.166 177.484 176.300 0.030 0.000 1.146 96 D CA -0.214 53.779 54.000 -0.012 0.000 0.897 96 D CB 0.404 41.208 40.800 0.007 0.000 1.197 96 D HN 0.241 nan 8.370 nan 0.000 0.432 97 L N 1.056 122.300 121.223 0.035 0.000 2.083 97 L HA -0.171 4.169 4.340 0.000 0.000 0.209 97 L C 2.449 179.419 176.870 0.167 0.000 1.083 97 L CA 1.496 56.379 54.840 0.071 0.000 0.752 97 L CB -0.481 41.605 42.059 0.046 0.000 0.899 97 L HN 0.717 nan 8.230 nan 0.000 0.433 98 A N -1.283 121.614 122.820 0.128 0.000 2.066 98 A HA -0.108 4.212 4.320 0.000 0.000 0.218 98 A C 2.423 180.151 177.584 0.240 0.000 1.157 98 A CA 1.360 53.494 52.037 0.162 0.000 0.670 98 A CB -0.313 18.713 19.000 0.043 0.000 0.804 98 A HN 0.333 nan 8.150 nan 0.000 0.453 99 S N 0.816 116.616 115.700 0.167 0.000 2.423 99 S HA -0.118 4.352 4.470 0.000 0.000 0.231 99 S C 1.697 176.368 174.600 0.118 0.000 1.014 99 S CA 0.834 59.117 58.200 0.138 0.000 0.965 99 S CB -0.410 62.865 63.200 0.126 0.000 0.785 99 S HN 0.666 nan 8.310 nan 0.000 0.495 100 N N 0.686 119.440 118.700 0.091 0.000 2.430 100 N HA -0.064 4.676 4.740 0.000 0.000 0.186 100 N C 0.834 176.162 175.510 -0.302 0.000 1.032 100 N CA 1.062 54.022 53.050 -0.149 0.000 0.893 100 N CB -0.212 38.072 38.487 -0.338 0.000 0.957 100 N HN 0.485 nan 8.380 nan 0.000 0.442 101 F N 0.728 120.672 119.950 -0.010 0.000 2.714 101 F HA 0.247 4.774 4.527 0.000 0.000 0.294 101 F C 1.077 176.883 175.800 0.010 0.000 1.120 101 F CA -0.432 57.571 58.000 0.005 0.000 1.398 101 F CB -0.042 38.968 39.000 0.017 0.000 1.120 101 F HN -0.192 nan 8.300 nan 0.000 0.589 102 L N 3.142 124.462 121.223 0.163 0.000 2.543 102 L HA -0.069 4.271 4.340 0.000 0.000 0.285 102 L C -0.819 176.077 176.870 0.044 0.000 1.236 102 L CA -1.078 53.815 54.840 0.088 0.000 0.871 102 L CB 0.048 42.146 42.059 0.065 0.000 1.121 102 L HN -0.099 nan 8.230 nan 0.000 0.501 103 P HA -0.188 nan 4.420 nan 0.000 0.216 103 P C 0.459 177.755 177.300 -0.007 0.000 1.150 103 P CA 1.351 64.460 63.100 0.015 0.000 0.843 103 P CB 0.144 31.852 31.700 0.014 0.000 0.787 104 D N -1.316 119.079 120.400 -0.008 0.000 2.319 104 D HA 0.166 4.807 4.640 0.000 0.000 0.230 104 D C 1.558 177.838 176.300 -0.033 0.000 1.094 104 D CA 0.768 54.755 54.000 -0.022 0.000 0.856 104 D CB -0.433 40.355 40.800 -0.020 0.000 0.915 104 D HN 0.222 nan 8.370 nan 0.000 0.517 105 G N 0.097 108.874 108.800 -0.040 0.000 2.184 105 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 105 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 105 G C 0.665 175.538 174.900 -0.045 0.000 0.975 105 G CA 0.835 45.898 45.100 -0.063 0.000 0.642 105 G HN 0.547 nan 8.290 nan 0.000 0.536 106 T N -1.585 112.955 114.554 -0.022 0.000 2.669 106 T HA 0.596 4.946 4.350 0.000 0.000 0.302 106 T C -0.540 174.165 174.700 0.008 0.000 1.659 106 T CA 0.998 63.095 62.100 -0.005 0.000 0.979 106 T CB 0.636 69.458 68.868 -0.077 0.000 1.895 106 T HN 1.442 nan 8.240 nan 0.000 0.466 107 S N 0.570 116.280 115.700 0.017 0.000 2.509 107 S HA 0.541 5.011 4.470 0.000 0.000 0.297 107 S C 1.410 176.013 174.600 0.004 0.000 1.118 107 S CA 0.296 58.513 58.200 0.028 0.000 1.074 107 S CB 1.505 64.743 63.200 0.062 0.000 1.038 107 S HN 0.857 nan 8.310 nan 0.000 0.498 108 S N 2.664 118.369 115.700 0.008 0.000 2.390 108 S HA -0.297 4.173 4.470 0.000 0.000 0.234 108 S C 2.127 176.729 174.600 0.003 0.000 1.063 108 S CA 2.145 60.346 58.200 0.002 0.000 1.108 108 S CB -1.228 61.977 63.200 0.008 0.000 0.975 108 S HN 1.145 nan 8.310 nan 0.000 0.442 109 A N 1.273 124.104 122.820 0.018 0.000 1.940 109 A HA 0.147 4.467 4.320 0.000 0.000 0.219 109 A C 2.489 180.090 177.584 0.027 0.000 1.176 109 A CA 2.175 54.228 52.037 0.027 0.000 0.631 109 A CB -1.444 17.580 19.000 0.041 0.000 0.814 109 A HN 0.872 nan 8.150 nan 0.000 0.446 110 A N 0.135 122.968 122.820 0.023 0.000 1.845 110 A HA -0.093 4.227 4.320 0.000 0.000 0.215 110 A C 2.100 179.620 177.584 -0.108 0.000 1.195 110 A CA 1.515 53.528 52.037 -0.040 0.000 0.616 110 A CB -0.771 18.156 19.000 -0.123 0.000 0.832 110 A HN 0.475 nan 8.150 nan 0.000 0.443 111 I N 0.242 120.751 120.570 -0.102 0.000 2.143 111 I HA -0.396 3.775 4.170 0.000 0.000 0.245 111 I C 2.254 178.351 176.117 -0.033 0.000 1.068 111 I CA 2.101 63.353 61.300 -0.079 0.000 1.326 111 I CB -0.664 37.299 38.000 -0.061 0.000 1.028 111 I HN 0.471 nan 8.210 nan 0.000 0.412 112 N N -0.164 118.527 118.700 -0.015 0.000 2.223 112 N HA -0.238 4.503 4.740 0.000 0.000 0.185 112 N C 1.800 177.321 175.510 0.018 0.000 1.016 112 N CA 0.913 53.966 53.050 0.005 0.000 0.863 112 N CB -0.034 38.458 38.487 0.008 0.000 0.983 112 N HN 0.309 nan 8.380 nan 0.000 0.429 113 E N 1.188 121.396 120.200 0.013 0.000 2.112 113 E HA 0.021 4.371 4.350 0.000 0.000 0.190 113 E C 1.823 178.436 176.600 0.022 0.000 0.979 113 E CA 0.964 57.376 56.400 0.021 0.000 0.814 113 E CB -0.156 29.564 29.700 0.034 0.000 0.762 113 E HN 0.312 nan 8.360 nan 0.000 0.460 114 A N 0.900 123.733 122.820 0.022 0.000 1.865 114 A HA -0.207 4.114 4.320 0.000 0.000 0.217 114 A C 2.255 180.006 177.584 0.278 0.000 1.191 114 A CA 1.802 53.898 52.037 0.099 0.000 0.623 114 A CB -0.625 18.439 19.000 0.107 0.000 0.826 114 A HN 0.225 nan 8.150 nan 0.000 0.444 115 R N -1.006 119.608 120.500 0.191 0.000 2.133 115 R HA -0.219 4.121 4.340 0.000 0.000 0.245 115 R C 2.580 178.978 176.300 0.164 0.000 1.137 115 R CA 2.141 58.343 56.100 0.169 0.000 0.947 115 R CB -0.364 29.970 30.300 0.056 0.000 0.865 115 R HN 0.593 nan 8.270 nan 0.000 0.437 116 R N 0.789 121.343 120.500 0.091 0.000 2.105 116 R HA -0.161 4.179 4.340 0.000 0.000 0.239 116 R C 2.179 178.507 176.300 0.047 0.000 1.135 116 R CA 1.545 57.681 56.100 0.059 0.000 0.967 116 R CB -0.264 30.055 30.300 0.032 0.000 0.861 116 R HN 0.233 nan 8.270 nan 0.000 0.442 117 L N -0.275 120.956 121.223 0.013 0.000 2.027 117 L HA -0.147 4.193 4.340 0.000 0.000 0.206 117 L C 2.317 179.146 176.870 -0.068 0.000 1.074 117 L CA 1.225 56.023 54.840 -0.070 0.000 0.745 117 L CB -0.616 41.336 42.059 -0.178 0.000 0.898 117 L HN 0.083 nan 8.230 nan 0.000 0.433 118 F N 0.579 120.529 119.950 0.001 0.000 2.043 118 F HA -0.322 4.205 4.527 0.000 0.000 0.297 118 F C 2.747 178.560 175.800 0.022 0.000 1.118 118 F CA 2.206 60.211 58.000 0.008 0.000 1.202 118 F CB -1.326 37.664 39.000 -0.016 0.000 0.965 118 F HN 0.018 nan 8.300 nan 0.000 0.482 119 T N 0.920 115.599 114.554 0.208 0.000 2.803 119 T HA -0.191 4.159 4.350 0.000 0.000 0.269 119 T C 2.200 176.953 174.700 0.089 0.000 1.052 119 T CA 1.044 63.218 62.100 0.123 0.000 1.136 119 T CB -0.466 68.456 68.868 0.090 0.000 0.864 119 T HN 0.189 nan 8.240 nan 0.000 0.467 120 L N 0.834 122.099 121.223 0.071 0.000 1.994 120 L HA -0.103 4.237 4.340 0.000 0.000 0.208 120 L C 2.900 179.821 176.870 0.085 0.000 1.071 120 L CA 1.843 56.717 54.840 0.057 0.000 0.745 120 L CB -0.982 41.093 42.059 0.026 0.000 0.892 120 L HN 0.303 nan 8.230 nan 0.000 0.431 121 A N 0.344 123.219 122.820 0.092 0.000 1.927 121 A HA -0.358 3.962 4.320 0.000 0.000 0.220 121 A C 1.945 179.597 177.584 0.112 0.000 1.185 121 A CA 2.530 54.643 52.037 0.127 0.000 0.639 121 A CB -1.051 18.007 19.000 0.097 0.000 0.820 121 A HN 0.692 nan 8.150 nan 0.000 0.451 122 N N -0.836 117.928 118.700 0.107 0.000 2.171 122 N HA -0.145 4.595 4.740 0.000 0.000 0.184 122 N C 1.779 177.331 175.510 0.070 0.000 1.021 122 N CA 2.523 55.626 53.050 0.089 0.000 0.854 122 N CB -0.354 38.189 38.487 0.094 0.000 0.994 122 N HN 0.502 nan 8.380 nan 0.000 0.426 123 T N -2.667 111.929 114.554 0.070 0.000 3.023 123 T HA 0.062 4.412 4.350 0.000 0.000 0.266 123 T C 1.771 176.510 174.700 0.065 0.000 1.093 123 T CA 0.817 62.952 62.100 0.057 0.000 1.129 123 T CB -0.138 68.760 68.868 0.049 0.000 0.899 123 T HN 0.129 nan 8.240 nan 0.000 0.491 124 K N -0.759 119.695 120.400 0.089 0.000 2.242 124 K HA 0.295 4.615 4.320 0.000 0.000 0.200 124 K C -0.101 176.564 176.600 0.108 0.000 1.050 124 K CA 0.298 56.655 56.287 0.118 0.000 0.981 124 K CB 0.419 33.025 32.500 0.176 0.000 0.795 124 K HN 0.304 nan 8.250 nan 0.000 0.477 125 c N 1.612 120.260 118.600 0.080 0.000 3.418 125 c HA 0.312 4.882 4.570 0.000 0.000 0.238 125 c C -2.252 171.837 174.090 -0.001 0.000 1.205 125 c CA -1.203 55.130 56.329 0.007 0.000 1.376 125 c CB 1.075 43.539 42.510 -0.076 0.000 1.826 125 c HN 0.295 nan 8.230 nan 0.000 0.513 126 P HA -0.002 nan 4.420 nan 0.000 0.233 126 P C 0.917 178.215 177.300 -0.003 0.000 1.167 126 P CA 1.306 64.414 63.100 0.013 0.000 0.770 126 P CB 0.187 31.897 31.700 0.016 0.000 0.837 127 N N -0.672 118.012 118.700 -0.026 0.000 2.254 127 N HA 0.122 4.862 4.740 0.000 0.000 0.190 127 N C 0.635 176.110 175.510 -0.059 0.000 1.107 127 N CA -0.025 53.003 53.050 -0.036 0.000 0.869 127 N CB 0.298 38.762 38.487 -0.039 0.000 0.983 127 N HN 0.040 nan 8.380 nan 0.000 0.487 128 A N 1.076 123.849 122.820 -0.078 0.000 2.462 128 A HA 0.539 4.859 4.320 0.000 0.000 0.243 128 A C 0.457 178.004 177.584 -0.062 0.000 1.076 128 A CA -0.312 51.660 52.037 -0.110 0.000 0.773 128 A CB 0.222 19.127 19.000 -0.158 0.000 1.010 128 A HN 0.224 nan 8.150 nan 0.000 0.493 129 A N 2.178 124.951 122.820 -0.080 0.000 2.401 129 A HA 0.566 4.886 4.320 0.000 0.000 0.259 129 A C -0.084 177.499 177.584 -0.002 0.000 1.103 129 A CA -0.219 51.793 52.037 -0.042 0.000 0.789 129 A CB -0.124 18.828 19.000 -0.078 0.000 1.035 129 A HN 0.725 nan 8.150 nan 0.000 0.491 130 I N 3.435 124.046 120.570 0.067 0.000 2.355 130 I HA 0.382 4.552 4.170 0.000 0.000 0.288 130 I C -0.153 176.068 176.117 0.174 0.000 0.999 130 I CA -0.736 60.642 61.300 0.130 0.000 1.163 130 I CB 1.592 39.712 38.000 0.200 0.000 1.316 130 I HN 0.514 nan 8.210 nan 0.000 0.454 131 V N 2.833 122.864 119.914 0.195 0.000 2.769 131 V HA 0.901 5.021 4.120 0.000 0.000 0.312 131 V C -0.044 176.279 176.094 0.381 0.000 1.058 131 V CA -0.432 62.025 62.300 0.261 0.000 0.952 131 V CB 1.599 33.543 31.823 0.202 0.000 1.019 131 V HN 0.804 nan 8.190 nan 0.000 0.445 132 S N 1.671 117.595 115.700 0.374 0.000 2.588 132 S HA 0.961 5.431 4.470 0.000 0.000 0.275 132 S C -0.392 174.428 174.600 0.367 0.000 1.130 132 S CA -0.030 58.387 58.200 0.363 0.000 0.855 132 S CB 1.724 65.113 63.200 0.315 0.000 1.116 132 S HN 2.034 nan 8.310 nan 0.000 0.472 133 G N -0.386 108.650 108.800 0.393 0.000 2.667 133 G HA2 0.735 4.695 3.960 0.000 0.000 0.298 133 G HA3 0.735 4.695 3.960 0.000 0.000 0.298 133 G C -0.501 174.408 174.900 0.014 0.000 1.377 133 G CA -0.475 44.851 45.100 0.376 0.000 0.964 133 G HN 1.155 nan 8.290 nan 0.000 0.493 134 G N -0.969 107.801 108.800 -0.049 0.000 2.524 134 G HA2 0.543 4.503 3.960 0.000 0.000 0.310 134 G HA3 0.543 4.503 3.960 0.000 0.000 0.310 134 G C -1.971 173.035 174.900 0.177 0.000 1.279 134 G CA -0.668 44.311 45.100 -0.202 0.000 0.974 134 G HN 0.716 nan 8.290 nan 0.000 0.484 135 Y N 2.306 122.631 120.300 0.043 0.000 2.338 135 Y HA 0.543 5.094 4.550 0.000 0.000 0.328 135 Y C 0.721 176.725 175.900 0.173 0.000 0.965 135 Y CA -0.295 57.987 58.100 0.303 0.000 1.208 135 Y CB 1.130 39.921 38.460 0.552 0.000 1.132 135 Y HN 1.049 nan 8.280 nan 0.000 0.469 136 S N 2.886 118.609 115.700 0.039 0.000 4.151 136 S HA -0.409 4.061 4.470 0.000 0.000 0.617 136 S C 1.680 176.245 174.600 -0.058 0.000 1.878 136 S CA 2.005 60.136 58.200 -0.116 0.000 4.245 136 S CB -1.527 61.411 63.200 -0.437 0.000 0.205 136 S HN 0.949 nan 8.310 nan 0.000 0.468 137 Q N 0.929 120.683 119.800 -0.078 0.000 2.112 137 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 137 Q C 2.127 178.118 176.000 -0.015 0.000 0.987 137 Q CA 2.081 57.876 55.803 -0.013 0.000 0.858 137 Q CB -1.057 27.712 28.738 0.053 0.000 0.905 137 Q HN 0.820 nan 8.270 nan 0.000 0.420 138 G N -0.803 107.995 108.800 -0.004 0.000 2.535 138 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 138 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 138 G C 1.244 176.036 174.900 -0.180 0.000 1.122 138 G CA 1.075 46.097 45.100 -0.130 0.000 0.769 138 G HN 0.330 nan 8.290 nan 0.000 0.549 139 T N 0.759 115.257 114.554 -0.095 0.000 2.821 139 T HA 0.088 4.439 4.350 0.000 0.000 0.267 139 T C 2.760 177.426 174.700 -0.056 0.000 1.046 139 T CA 1.474 63.521 62.100 -0.089 0.000 1.139 139 T CB -0.186 68.697 68.868 0.025 0.000 0.871 139 T HN 0.360 nan 8.240 nan 0.000 0.454 140 A N 0.527 123.332 122.820 -0.026 0.000 1.929 140 A HA 0.043 4.363 4.320 0.000 0.000 0.216 140 A C 2.464 179.983 177.584 -0.109 0.000 1.176 140 A CA 1.027 53.048 52.037 -0.025 0.000 0.628 140 A CB -0.785 18.193 19.000 -0.038 0.000 0.816 140 A HN 0.361 nan 8.150 nan 0.000 0.444 141 V N 0.286 120.076 119.914 -0.206 0.000 2.231 141 V HA -0.364 3.756 4.120 0.000 0.000 0.248 141 V C 2.717 178.701 176.094 -0.182 0.000 1.054 141 V CA 2.265 64.395 62.300 -0.282 0.000 1.015 141 V CB -0.782 30.733 31.823 -0.513 0.000 0.638 141 V HN 0.506 nan 8.190 nan 0.000 0.444 142 M N -0.093 119.406 119.600 -0.169 0.000 2.115 142 M HA -0.200 4.280 4.480 0.000 0.000 0.258 142 M C 2.502 178.689 176.300 -0.189 0.000 1.071 142 M CA 2.541 57.752 55.300 -0.149 0.000 1.100 142 M CB -1.759 30.741 32.600 -0.167 0.000 1.292 142 M HN 0.420 nan 8.290 nan 0.000 0.415 143 A N 0.310 123.034 122.820 -0.160 0.000 1.884 143 A HA -0.159 4.161 4.320 0.000 0.000 0.219 143 A C 2.438 179.968 177.584 -0.091 0.000 1.197 143 A CA 2.636 54.612 52.037 -0.101 0.000 0.637 143 A CB -1.647 17.392 19.000 0.065 0.000 0.827 143 A HN 0.590 nan 8.150 nan 0.000 0.450 144 G N -0.572 108.180 108.800 -0.080 0.000 2.421 144 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 144 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 144 G C 2.026 176.864 174.900 -0.104 0.000 1.171 144 G CA 2.044 47.098 45.100 -0.076 0.000 0.775 144 G HN 0.900 nan 8.290 nan 0.000 0.543 145 S N 0.836 116.458 115.700 -0.130 0.000 2.345 145 S HA -0.030 4.440 4.470 0.000 0.000 0.220 145 S C 2.357 176.816 174.600 -0.236 0.000 1.031 145 S CA 1.149 59.266 58.200 -0.139 0.000 0.996 145 S CB -0.499 62.655 63.200 -0.077 0.000 0.882 145 S HN 0.277 nan 8.310 nan 0.000 0.445 146 I N 3.210 123.559 120.570 -0.369 0.000 2.208 146 I HA -0.202 3.968 4.170 0.000 0.000 0.245 146 I C 2.981 178.934 176.117 -0.273 0.000 1.097 146 I CA 1.491 62.491 61.300 -0.501 0.000 1.363 146 I CB -0.655 36.910 38.000 -0.725 0.000 1.051 146 I HN 0.555 nan 8.210 nan 0.000 0.413 147 S N 0.447 116.043 115.700 -0.173 0.000 2.465 147 S HA -0.117 4.354 4.470 0.000 0.000 0.241 147 S C 1.796 176.366 174.600 -0.051 0.000 1.000 147 S CA 1.245 59.405 58.200 -0.067 0.000 0.964 147 S CB -0.667 62.508 63.200 -0.041 0.000 0.763 147 S HN 0.527 nan 8.310 nan 0.000 0.512 148 G N 0.117 108.870 108.800 -0.077 0.000 3.192 148 G HA2 0.436 4.396 3.960 0.000 0.000 0.239 148 G HA3 0.436 4.396 3.960 0.000 0.000 0.239 148 G C 0.178 175.046 174.900 -0.054 0.000 1.084 148 G CA -0.536 44.533 45.100 -0.052 0.000 0.784 148 G HN 0.440 nan 8.290 nan 0.000 0.540 149 L N 2.336 123.506 121.223 -0.088 0.000 2.439 149 L HA 0.258 4.598 4.340 0.000 0.000 0.269 149 L C 1.290 178.143 176.870 -0.028 0.000 1.179 149 L CA -0.533 54.262 54.840 -0.075 0.000 0.828 149 L CB 0.996 42.963 42.059 -0.154 0.000 1.106 149 L HN 0.221 nan 8.230 nan 0.000 0.467 150 S N 0.589 116.283 115.700 -0.010 0.000 2.561 150 S HA -0.076 4.394 4.470 0.000 0.000 0.294 150 S C 1.208 175.816 174.600 0.013 0.000 1.294 150 S CA -0.109 58.093 58.200 0.004 0.000 1.055 150 S CB 0.742 63.948 63.200 0.010 0.000 0.819 150 S HN 0.720 nan 8.310 nan 0.000 0.503 151 T N 2.370 116.932 114.554 0.012 0.000 2.680 151 T HA -0.215 4.135 4.350 0.000 0.000 0.268 151 T C 2.044 176.755 174.700 0.018 0.000 1.033 151 T CA 2.308 64.416 62.100 0.013 0.000 1.152 151 T CB -1.000 67.870 68.868 0.002 0.000 0.859 151 T HN 0.974 nan 8.240 nan 0.000 0.452 152 T N 0.700 115.264 114.554 0.018 0.000 2.812 152 T HA 0.038 4.388 4.350 0.000 0.000 0.264 152 T C 2.007 176.728 174.700 0.036 0.000 1.042 152 T CA 0.745 62.858 62.100 0.021 0.000 1.140 152 T CB -0.457 68.421 68.868 0.017 0.000 0.870 152 T HN 0.385 nan 8.240 nan 0.000 0.445 153 I N 0.946 121.540 120.570 0.040 0.000 2.179 153 I HA -0.158 4.012 4.170 0.000 0.000 0.242 153 I C 2.676 178.836 176.117 0.072 0.000 1.088 153 I CA 1.565 62.899 61.300 0.055 0.000 1.357 153 I CB -0.233 37.793 38.000 0.043 0.000 1.051 153 I HN 0.293 nan 8.210 nan 0.000 0.409 154 K N 0.529 120.975 120.400 0.076 0.000 2.211 154 K HA -0.183 4.137 4.320 0.000 0.000 0.204 154 K C 1.645 178.362 176.600 0.195 0.000 1.047 154 K CA 1.326 57.731 56.287 0.197 0.000 0.935 154 K CB -0.453 32.200 32.500 0.256 0.000 0.728 154 K HN 0.354 nan 8.250 nan 0.000 0.452 155 N N 1.382 120.133 118.700 0.085 0.000 2.244 155 N HA -0.151 4.589 4.740 0.000 0.000 0.183 155 N C 1.722 177.270 175.510 0.062 0.000 1.016 155 N CA 0.921 53.996 53.050 0.041 0.000 0.866 155 N CB -0.134 38.361 38.487 0.013 0.000 0.980 155 N HN 0.303 nan 8.380 nan 0.000 0.430 156 Q N 0.184 120.033 119.800 0.083 0.000 2.167 156 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 156 Q C -0.094 175.981 176.000 0.124 0.000 0.970 156 Q CA 0.539 56.394 55.803 0.086 0.000 0.855 156 Q CB 0.111 28.903 28.738 0.091 0.000 0.911 156 Q HN 0.345 nan 8.270 nan 0.000 0.438 157 I N 2.383 123.064 120.570 0.185 0.000 2.406 157 I HA -0.037 4.134 4.170 0.000 0.000 0.293 157 I C 0.775 177.050 176.117 0.263 0.000 1.101 157 I CA -0.191 61.256 61.300 0.244 0.000 1.334 157 I CB 0.742 38.887 38.000 0.242 0.000 1.421 157 I HN 0.002 nan 8.210 nan 0.000 0.513 158 K N 4.716 125.221 120.400 0.175 0.000 2.262 158 K HA 0.226 4.546 4.320 0.000 0.000 0.200 158 K C 0.824 177.508 176.600 0.140 0.000 1.049 158 K CA 0.217 56.570 56.287 0.110 0.000 0.979 158 K CB 0.399 32.921 32.500 0.037 0.000 0.773 158 K HN 0.735 nan 8.250 nan 0.000 0.474 159 G N 0.832 109.756 108.800 0.206 0.000 2.753 159 G HA2 0.473 4.433 3.960 0.000 0.000 0.295 159 G HA3 0.473 4.433 3.960 0.000 0.000 0.295 159 G C -1.400 173.680 174.900 0.300 0.000 1.437 159 G CA -0.439 44.824 45.100 0.272 0.000 1.094 159 G HN -0.117 nan 8.290 nan 0.000 0.540 160 V N 1.812 121.917 119.914 0.319 0.000 2.540 160 V HA 0.695 4.815 4.120 0.000 0.000 0.302 160 V C 0.149 176.269 176.094 0.043 0.000 1.035 160 V CA -0.903 61.481 62.300 0.141 0.000 0.873 160 V CB 1.629 33.436 31.823 -0.026 0.000 0.992 160 V HN 0.988 nan 8.190 nan 0.000 0.428 161 V N 3.594 123.496 119.914 -0.021 0.000 2.409 161 V HA 0.675 4.795 4.120 0.000 0.000 0.291 161 V C -0.658 175.187 176.094 -0.416 0.000 1.020 161 V CA -0.623 61.527 62.300 -0.250 0.000 0.848 161 V CB 1.381 33.119 31.823 -0.142 0.000 0.990 161 V HN 0.667 nan 8.190 nan 0.000 0.430 162 L N 5.553 126.448 121.223 -0.546 0.000 2.280 162 L HA 0.609 4.949 4.340 0.000 0.000 0.287 162 L C -0.977 175.621 176.870 -0.453 0.000 1.023 162 L CA -0.196 54.356 54.840 -0.479 0.000 0.819 162 L CB 1.355 43.064 42.059 -0.583 0.000 1.212 162 L HN 0.539 nan 8.230 nan 0.000 0.420 163 F N 1.103 121.039 119.950 -0.023 0.000 2.415 163 F HA 0.506 5.033 4.527 0.000 0.000 0.348 163 F C 1.155 176.822 175.800 -0.220 0.000 1.119 163 F CA -0.861 56.971 58.000 -0.279 0.000 1.069 163 F CB 1.609 40.461 39.000 -0.247 0.000 1.124 163 F HN 0.672 nan 8.300 nan 0.000 0.472 164 G N 2.449 111.126 108.800 -0.204 0.000 2.351 164 G HA2 -0.325 3.636 3.960 0.000 0.000 0.297 164 G HA3 -0.325 3.636 3.960 0.000 0.000 0.297 164 G C -0.489 174.520 174.900 0.181 0.000 1.054 164 G CA -0.632 44.552 45.100 0.140 0.000 1.123 164 G HN 0.652 nan 8.290 nan 0.000 0.512 165 Y N 2.154 122.450 120.300 -0.008 0.000 2.754 165 Y HA 0.233 4.783 4.550 0.000 0.000 0.349 165 Y C 2.077 177.959 175.900 -0.030 0.000 1.179 165 Y CA 0.247 58.323 58.100 -0.039 0.000 1.538 165 Y CB 0.052 38.470 38.460 -0.070 0.000 1.200 165 Y HN 0.533 nan 8.280 nan 0.000 0.522 166 T N 1.689 116.324 114.554 0.135 0.000 2.708 166 T HA -0.131 4.219 4.350 0.000 0.000 0.266 166 T C 1.282 175.855 174.700 -0.211 0.000 1.037 166 T CA 1.015 63.088 62.100 -0.045 0.000 1.146 166 T CB 0.028 68.867 68.868 -0.049 0.000 0.865 166 T HN 0.268 nan 8.240 nan 0.000 0.435 167 K N 2.334 122.528 120.400 -0.344 0.000 2.665 167 K HA 0.229 4.549 4.320 0.000 0.000 0.214 167 K C 1.658 177.720 176.600 -0.897 0.000 1.032 167 K CA -0.300 55.697 56.287 -0.484 0.000 1.198 167 K CB -0.970 31.367 32.500 -0.272 0.000 0.941 167 K HN 0.559 nan 8.250 nan 0.000 0.491 168 N N 0.512 118.667 118.700 -0.909 0.000 2.106 168 N HA -0.160 4.581 4.740 0.000 0.000 0.188 168 N C 1.560 176.849 175.510 -0.368 0.000 1.029 168 N CA 0.869 53.473 53.050 -0.744 0.000 0.848 168 N CB 0.177 38.462 38.487 -0.337 0.000 1.007 168 N HN 0.158 nan 8.380 nan 0.000 0.423 169 L N 1.960 123.028 121.223 -0.260 0.000 1.948 169 L HA -0.185 4.155 4.340 0.000 0.000 0.212 169 L C 2.817 179.594 176.870 -0.155 0.000 1.074 169 L CA 1.848 56.587 54.840 -0.167 0.000 0.753 169 L CB -1.085 40.908 42.059 -0.110 0.000 0.888 169 L HN 0.256 nan 8.230 nan 0.000 0.432 170 Q N -0.593 119.115 119.800 -0.154 0.000 2.065 170 Q HA -0.316 4.024 4.340 0.000 0.000 0.213 170 Q C 1.654 177.582 176.000 -0.119 0.000 1.012 170 Q CA 2.565 58.296 55.803 -0.121 0.000 0.876 170 Q CB -0.253 28.415 28.738 -0.116 0.000 0.954 170 Q HN 0.525 nan 8.270 nan 0.000 0.413 171 N N -0.702 117.892 118.700 -0.177 0.000 2.398 171 N HA 0.016 4.756 4.740 0.000 0.000 0.188 171 N C -0.315 175.153 175.510 -0.069 0.000 1.122 171 N CA 0.318 53.302 53.050 -0.109 0.000 0.866 171 N CB 0.373 38.809 38.487 -0.085 0.000 0.970 171 N HN 0.283 nan 8.380 nan 0.000 0.462 172 L N -0.765 120.395 121.223 -0.105 0.000 3.783 172 L HA -0.163 4.178 4.340 0.000 0.000 0.409 172 L C 0.865 177.723 176.870 -0.021 0.000 1.223 172 L CA 0.791 55.595 54.840 -0.059 0.000 0.888 172 L CB -2.055 39.983 42.059 -0.034 0.000 2.018 172 L HN 0.345 nan 8.230 nan 0.000 0.780 173 G N -0.163 108.629 108.800 -0.012 0.000 2.160 173 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 173 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 173 G C 0.385 175.376 174.900 0.152 0.000 1.008 173 G CA 0.931 46.083 45.100 0.085 0.000 0.724 173 G HN 1.004 nan 8.290 nan 0.000 0.514 174 R N -1.194 119.431 120.500 0.209 0.000 2.707 174 R HA 0.738 5.078 4.340 0.000 0.000 0.272 174 R C -0.250 176.168 176.300 0.197 0.000 1.011 174 R CA -1.430 54.761 56.100 0.151 0.000 0.893 174 R CB 1.171 31.520 30.300 0.080 0.000 1.233 174 R HN 0.121 nan 8.270 nan 0.000 0.464 175 I N 2.628 123.259 120.570 0.102 0.000 2.517 175 I HA 0.194 4.364 4.170 0.000 0.000 0.285 175 I C -1.893 174.284 176.117 0.100 0.000 1.106 175 I CA -2.102 59.242 61.300 0.074 0.000 1.402 175 I CB 0.719 38.706 38.000 -0.022 0.000 1.399 175 I HN 0.363 nan 8.210 nan 0.000 0.535 176 P HA 0.044 nan 4.420 nan 0.000 0.267 176 P C -0.220 177.123 177.300 0.072 0.000 1.200 176 P CA 0.154 63.287 63.100 0.056 0.000 0.772 176 P CB 0.261 31.978 31.700 0.029 0.000 0.855 177 N N -1.465 117.273 118.700 0.063 0.000 2.753 177 N HA -0.251 4.489 4.740 0.000 0.000 0.251 177 N C -0.631 174.961 175.510 0.138 0.000 1.097 177 N CA 1.096 54.185 53.050 0.065 0.000 0.786 177 N CB -2.156 36.357 38.487 0.043 0.000 1.137 177 N HN 0.435 nan 8.380 nan 0.000 0.566 178 F N 0.992 120.919 119.950 -0.040 0.000 2.562 178 F HA 0.321 4.848 4.527 0.000 0.000 0.319 178 F C 0.022 175.805 175.800 -0.029 0.000 1.154 178 F CA -0.976 56.998 58.000 -0.044 0.000 0.931 178 F CB 1.278 40.238 39.000 -0.066 0.000 1.198 178 F HN -0.140 nan 8.300 nan 0.000 0.444 179 E N 2.492 122.361 120.200 -0.552 0.000 2.820 179 E HA -0.082 4.269 4.350 0.000 0.000 0.251 179 E C 1.242 177.747 176.600 -0.158 0.000 0.944 179 E CA 1.122 57.308 56.400 -0.356 0.000 0.955 179 E CB 0.688 30.118 29.700 -0.451 0.000 0.904 179 E HN 0.721 nan 8.360 nan 0.000 0.513 180 T N -0.597 113.929 114.554 -0.046 0.000 2.881 180 T HA -0.205 4.145 4.350 0.000 0.000 0.270 180 T C 1.673 176.401 174.700 0.046 0.000 1.068 180 T CA 1.186 63.296 62.100 0.017 0.000 1.131 180 T CB -0.146 68.726 68.868 0.007 0.000 0.871 180 T HN 0.377 nan 8.240 nan 0.000 0.479 181 S N 0.731 116.445 115.700 0.023 0.000 2.555 181 S HA 0.125 4.595 4.470 0.000 0.000 0.230 181 S C 1.679 176.379 174.600 0.165 0.000 0.978 181 S CA 0.250 58.497 58.200 0.079 0.000 0.934 181 S CB -0.276 62.928 63.200 0.007 0.000 0.766 181 S HN 0.631 nan 8.310 nan 0.000 0.533 182 K N 0.773 121.265 120.400 0.152 0.000 2.370 182 K HA 0.167 4.487 4.320 0.000 0.000 0.194 182 K C -0.023 176.881 176.600 0.507 0.000 1.070 182 K CA 0.257 56.718 56.287 0.291 0.000 0.998 182 K CB 0.366 32.932 32.500 0.110 0.000 0.911 182 K HN 0.258 nan 8.250 nan 0.000 0.533 183 T N 1.726 116.476 114.554 0.327 0.000 2.901 183 T HA 0.117 4.467 4.350 0.000 0.000 0.301 183 T C -0.316 174.256 174.700 -0.213 0.000 1.012 183 T CA -0.068 62.086 62.100 0.090 0.000 1.135 183 T CB 1.036 69.923 68.868 0.031 0.000 0.936 183 T HN 0.052 nan 8.240 nan 0.000 0.539 184 E N 2.092 121.942 120.200 -0.582 0.000 2.265 184 E HA 0.460 4.810 4.350 0.000 0.000 0.262 184 E C -1.601 174.480 176.600 -0.866 0.000 0.889 184 E CA -0.688 55.111 56.400 -1.002 0.000 0.789 184 E CB 1.133 29.690 29.700 -1.905 0.000 1.221 184 E HN 0.349 nan 8.360 nan 0.000 0.414 185 V N 5.991 125.492 119.914 -0.689 0.000 2.328 185 V HA 0.299 4.419 4.120 0.000 0.000 0.278 185 V C -0.835 174.952 176.094 -0.512 0.000 1.021 185 V CA -0.560 61.438 62.300 -0.504 0.000 0.838 185 V CB 0.181 31.885 31.823 -0.199 0.000 0.999 185 V HN 0.638 nan 8.190 nan 0.000 0.447 186 Y N 3.183 123.376 120.300 -0.179 0.000 2.404 186 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 186 Y C 0.497 176.458 175.900 0.102 0.000 0.995 186 Y CA -0.283 57.823 58.100 0.010 0.000 1.201 186 Y CB 1.098 39.642 38.460 0.141 0.000 1.151 186 Y HN 0.519 nan 8.280 nan 0.000 0.517 187 c N 3.801 122.599 118.600 0.331 0.000 2.482 187 c HA 0.294 4.864 4.570 0.000 0.000 0.317 187 c C -0.505 173.787 174.090 0.337 0.000 1.197 187 c CA -0.961 55.567 56.329 0.331 0.000 1.432 187 c CB 1.061 43.658 42.510 0.145 0.000 2.062 187 c HN 0.793 nan 8.230 nan 0.000 0.471 188 D N 2.482 123.098 120.400 0.359 0.000 2.181 188 D HA 0.250 4.890 4.640 0.000 0.000 0.248 188 D C 1.032 177.439 176.300 0.179 0.000 1.020 188 D CA -0.397 53.704 54.000 0.167 0.000 0.891 188 D CB 1.399 42.171 40.800 -0.046 0.000 1.187 188 D HN 0.545 nan 8.370 nan 0.000 0.443 189 I N 0.766 121.424 120.570 0.146 0.000 2.928 189 I HA -0.005 4.165 4.170 0.000 0.000 0.266 189 I C 1.259 177.523 176.117 0.244 0.000 1.234 189 I CA 0.883 62.320 61.300 0.227 0.000 1.483 189 I CB -1.357 36.738 38.000 0.158 0.000 1.097 189 I HN 0.262 nan 8.210 nan 0.000 0.455 190 A N 0.521 123.411 122.820 0.117 0.000 2.251 190 A HA 0.019 4.339 4.320 0.000 0.000 0.209 190 A C 0.736 178.346 177.584 0.042 0.000 1.187 190 A CA 0.138 52.198 52.037 0.038 0.000 0.823 190 A CB -0.522 18.465 19.000 -0.021 0.000 0.846 190 A HN 0.450 nan 8.150 nan 0.000 0.486 191 D N 0.427 120.915 120.400 0.146 0.000 2.380 191 D HA 0.496 5.136 4.640 0.000 0.000 0.230 191 D C 1.065 177.520 176.300 0.259 0.000 1.154 191 D CA 0.399 54.506 54.000 0.178 0.000 0.859 191 D CB 1.313 42.271 40.800 0.263 0.000 1.045 191 D HN 0.104 nan 8.370 nan 0.000 0.495 192 A N 3.262 126.153 122.820 0.118 0.000 2.172 192 A HA -0.092 4.228 4.320 0.000 0.000 0.216 192 A C 2.035 179.730 177.584 0.184 0.000 1.154 192 A CA 1.310 53.398 52.037 0.085 0.000 0.701 192 A CB -0.346 18.647 19.000 -0.012 0.000 0.789 192 A HN 0.566 nan 8.150 nan 0.000 0.465 193 V N -4.207 115.805 119.914 0.162 0.000 2.951 193 V HA -0.102 4.018 4.120 0.000 0.000 0.255 193 V C 1.843 178.000 176.094 0.105 0.000 1.088 193 V CA 1.384 63.742 62.300 0.096 0.000 1.109 193 V CB -1.408 30.442 31.823 0.044 0.000 0.724 193 V HN 0.459 nan 8.190 nan 0.000 0.471 194 c N 0.087 118.794 118.600 0.178 0.000 2.511 194 c HA 0.185 4.756 4.570 0.000 0.000 0.277 194 c C 1.970 176.022 174.090 -0.063 0.000 1.451 194 c CA 0.615 56.976 56.329 0.053 0.000 1.735 194 c CB -2.143 40.400 42.510 0.055 0.000 1.704 194 c HN 0.726 nan 8.230 nan 0.000 0.571 195 Y N -0.219 120.070 120.300 -0.017 0.000 2.444 195 Y HA 0.284 4.834 4.550 0.000 0.000 0.252 195 Y C 1.665 177.549 175.900 -0.026 0.000 1.091 195 Y CA 0.373 58.464 58.100 -0.014 0.000 1.276 195 Y CB 0.274 38.737 38.460 0.007 0.000 1.170 195 Y HN 0.228 nan 8.280 nan 0.000 0.517 196 G N 0.879 109.731 108.800 0.087 0.000 2.588 196 G HA2 0.452 4.412 3.960 0.000 0.000 0.312 196 G HA3 0.452 4.412 3.960 0.000 0.000 0.312 196 G C -0.401 174.527 174.900 0.046 0.000 1.257 196 G CA -0.342 44.791 45.100 0.054 0.000 0.994 196 G HN 0.027 nan 8.290 nan 0.000 0.498 197 T N -0.327 114.272 114.554 0.076 0.000 2.948 197 T HA 0.628 4.978 4.350 0.000 0.000 0.285 197 T C 0.581 175.303 174.700 0.037 0.000 1.019 197 T CA -0.845 61.306 62.100 0.086 0.000 1.013 197 T CB 1.825 70.759 68.868 0.109 0.000 1.117 197 T HN 0.155 nan 8.240 nan 0.000 0.533 198 L N -0.243 121.022 121.223 0.070 0.000 3.135 198 L HA 0.404 4.744 4.340 0.000 0.000 0.279 198 L C 0.806 177.582 176.870 -0.158 0.000 1.200 198 L CA -0.191 54.573 54.840 -0.127 0.000 1.016 198 L CB 0.056 41.814 42.059 -0.501 0.000 1.391 198 L HN 0.585 nan 8.230 nan 0.000 0.588 199 F N 0.803 120.799 119.950 0.076 0.000 2.243 199 F HA 0.176 4.703 4.527 0.000 0.000 0.287 199 F C 1.294 177.122 175.800 0.047 0.000 1.067 199 F CA -0.100 57.952 58.000 0.085 0.000 1.304 199 F CB 0.251 39.301 39.000 0.084 0.000 1.087 199 F HN -0.060 nan 8.300 nan 0.000 0.513 200 I N 0.789 121.467 120.570 0.180 0.000 2.269 200 I HA 0.341 4.511 4.170 0.000 0.000 0.293 200 I C -0.833 175.310 176.117 0.044 0.000 1.106 200 I CA -0.540 60.815 61.300 0.091 0.000 1.248 200 I CB -0.332 37.706 38.000 0.063 0.000 1.444 200 I HN -0.231 nan 8.210 nan 0.000 0.497 201 L N 8.324 129.568 121.223 0.035 0.000 2.439 201 L HA 0.590 4.930 4.340 0.000 0.000 0.261 201 L C -1.368 175.508 176.870 0.010 0.000 1.153 201 L CA -1.870 52.985 54.840 0.026 0.000 0.808 201 L CB -0.653 41.421 42.059 0.025 0.000 1.126 201 L HN 0.570 nan 8.230 nan 0.000 0.460 202 P HA 0.141 nan 4.420 nan 0.000 0.275 202 P C -0.099 177.146 177.300 -0.091 0.000 1.270 202 P CA -0.360 62.689 63.100 -0.086 0.000 0.791 202 P CB 0.616 32.231 31.700 -0.140 0.000 1.089 203 A N -0.152 122.543 122.820 -0.209 0.000 2.014 203 A HA 0.006 4.326 4.320 0.000 0.000 0.218 203 A C 0.820 178.436 177.584 0.052 0.000 1.163 203 A CA 1.743 53.734 52.037 -0.075 0.000 0.652 203 A CB -0.983 17.994 19.000 -0.039 0.000 0.808 203 A HN 0.915 nan 8.150 nan 0.000 0.449 204 H N -5.914 113.209 119.070 0.089 0.000 2.904 204 H HA 0.493 5.049 4.556 0.000 0.000 0.290 204 H C -1.013 174.410 175.328 0.157 0.000 1.437 204 H CA -1.629 54.489 56.048 0.117 0.000 1.147 204 H CB -0.382 29.424 29.762 0.073 0.000 1.824 204 H HN 0.013 nan 8.280 nan 0.000 0.505 205 F N 1.615 121.746 119.950 0.301 0.000 2.456 205 F HA 0.313 4.840 4.527 0.000 0.000 0.358 205 F C 0.303 176.194 175.800 0.152 0.000 1.095 205 F CA -0.465 57.638 58.000 0.172 0.000 1.216 205 F CB 0.506 39.537 39.000 0.052 0.000 1.125 205 F HN 0.533 nan 8.300 nan 0.000 0.549 206 L N 5.628 126.402 121.223 -0.747 0.000 2.609 206 L HA 0.054 4.394 4.340 0.000 0.000 0.230 206 L C 0.076 176.324 176.870 -1.037 0.000 1.087 206 L CA 0.162 54.538 54.840 -0.774 0.000 0.874 206 L CB -0.098 41.405 42.059 -0.928 0.000 1.114 206 L HN 0.597 nan 8.230 nan 0.000 0.488 207 Y N -0.578 119.048 120.300 -1.123 0.000 2.708 207 Y HA 0.162 4.712 4.550 0.000 0.000 0.287 207 Y C 1.934 177.563 175.900 -0.453 0.000 1.145 207 Y CA -0.382 57.261 58.100 -0.762 0.000 1.249 207 Y CB -0.004 37.950 38.460 -0.843 0.000 1.152 207 Y HN 0.083 nan 8.280 nan 0.000 0.532 208 Q N 0.934 120.664 119.800 -0.117 0.000 2.020 208 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 208 Q C 2.458 178.457 176.000 -0.002 0.000 0.982 208 Q CA 2.897 58.777 55.803 0.129 0.000 0.838 208 Q CB -0.143 28.670 28.738 0.125 0.000 0.899 208 Q HN 0.534 nan 8.270 nan 0.000 0.423 209 T N -1.696 112.833 114.554 -0.041 0.000 2.777 209 T HA -0.147 4.203 4.350 0.000 0.000 0.266 209 T C 1.287 175.947 174.700 -0.067 0.000 1.040 209 T CA 1.400 63.476 62.100 -0.040 0.000 1.141 209 T CB -0.506 68.345 68.868 -0.028 0.000 0.868 209 T HN 0.236 nan 8.240 nan 0.000 0.444 210 D N 1.984 122.317 120.400 -0.113 0.000 2.123 210 D HA 0.032 4.672 4.640 0.000 0.000 0.196 210 D C 2.473 178.675 176.300 -0.163 0.000 0.992 210 D CA 1.615 55.461 54.000 -0.256 0.000 0.833 210 D CB -0.711 39.901 40.800 -0.315 0.000 0.954 210 D HN 0.613 nan 8.370 nan 0.000 0.455 211 A N 0.723 123.438 122.820 -0.176 0.000 1.897 211 A HA 0.098 4.418 4.320 0.000 0.000 0.215 211 A C 2.263 179.844 177.584 -0.006 0.000 1.181 211 A CA 1.902 53.883 52.037 -0.094 0.000 0.620 211 A CB -0.653 18.137 19.000 -0.350 0.000 0.821 211 A HN 0.222 nan 8.150 nan 0.000 0.443 212 A N -1.239 121.561 122.820 -0.034 0.000 1.969 212 A HA 0.209 4.530 4.320 0.000 0.000 0.218 212 A C 2.014 179.596 177.584 -0.003 0.000 1.169 212 A CA 1.951 53.975 52.037 -0.021 0.000 0.635 212 A CB -0.320 18.664 19.000 -0.025 0.000 0.810 212 A HN 0.372 nan 8.150 nan 0.000 0.445 213 V N -2.180 117.735 119.914 0.002 0.000 3.264 213 V HA 0.213 4.333 4.120 0.000 0.000 0.217 213 V C 2.713 178.837 176.094 0.050 0.000 1.236 213 V CA 0.799 63.110 62.300 0.018 0.000 1.287 213 V CB -0.590 31.239 31.823 0.011 0.000 1.241 213 V HN 0.433 nan 8.190 nan 0.000 0.518 214 A N 0.261 123.107 122.820 0.042 0.000 1.902 214 A HA -0.071 4.249 4.320 0.000 0.000 0.217 214 A C 2.296 180.022 177.584 0.237 0.000 1.181 214 A CA 2.336 54.444 52.037 0.120 0.000 0.623 214 A CB -0.890 18.178 19.000 0.113 0.000 0.818 214 A HN 0.652 nan 8.150 nan 0.000 0.443 215 A N 0.358 123.287 122.820 0.180 0.000 1.865 215 A HA -0.080 4.240 4.320 0.000 0.000 0.217 215 A C 0.283 178.047 177.584 0.300 0.000 1.191 215 A CA 2.009 54.252 52.037 0.343 0.000 0.623 215 A CB -1.787 17.438 19.000 0.374 0.000 0.826 215 A HN 0.456 nan 8.150 nan 0.000 0.444 216 P HA -0.146 nan 4.420 nan 0.000 0.217 216 P C 1.463 178.850 177.300 0.144 0.000 1.150 216 P CA 1.157 64.337 63.100 0.135 0.000 0.832 216 P CB -0.181 31.557 31.700 0.064 0.000 0.787 217 R N -1.423 119.167 120.500 0.150 0.000 2.096 217 R HA -0.181 4.159 4.340 0.000 0.000 0.240 217 R C 2.304 178.713 176.300 0.180 0.000 1.139 217 R CA 1.615 57.799 56.100 0.140 0.000 0.952 217 R CB -1.382 29.002 30.300 0.139 0.000 0.854 217 R HN 0.260 nan 8.270 nan 0.000 0.436 218 F N 1.743 121.760 119.950 0.112 0.000 2.060 218 F HA -0.139 4.388 4.527 0.000 0.000 0.295 218 F C 2.152 178.006 175.800 0.089 0.000 1.120 218 F CA 1.367 59.428 58.000 0.102 0.000 1.205 218 F CB -0.321 38.755 39.000 0.128 0.000 0.986 218 F HN -0.131 nan 8.300 nan 0.000 0.470 219 L N 0.223 121.591 121.223 0.241 0.000 1.990 219 L HA -0.301 4.039 4.340 0.000 0.000 0.213 219 L C 2.646 179.538 176.870 0.036 0.000 1.072 219 L CA 2.079 56.983 54.840 0.107 0.000 0.755 219 L CB -1.320 40.848 42.059 0.182 0.000 0.889 219 L HN 0.320 nan 8.230 nan 0.000 0.432 220 Q N 0.223 120.085 119.800 0.103 0.000 2.133 220 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 220 Q C 2.218 178.252 176.000 0.055 0.000 0.991 220 Q CA 2.345 58.230 55.803 0.137 0.000 0.867 220 Q CB -0.136 28.646 28.738 0.073 0.000 0.911 220 Q HN 0.519 nan 8.270 nan 0.000 0.417 221 A N 1.186 123.988 122.820 -0.029 0.000 1.865 221 A HA -0.209 4.111 4.320 0.000 0.000 0.217 221 A C 2.044 179.563 177.584 -0.108 0.000 1.191 221 A CA 1.658 53.650 52.037 -0.077 0.000 0.623 221 A CB -0.566 18.360 19.000 -0.123 0.000 0.826 221 A HN 0.398 nan 8.150 nan 0.000 0.444 222 R N -0.552 119.835 120.500 -0.189 0.000 2.189 222 R HA 0.001 4.342 4.340 0.000 0.000 0.223 222 R C 1.802 178.059 176.300 -0.073 0.000 1.092 222 R CA 1.221 57.222 56.100 -0.166 0.000 0.989 222 R CB -0.682 29.484 30.300 -0.223 0.000 0.876 222 R HN 0.613 nan 8.270 nan 0.000 0.457 223 I N 0.237 120.787 120.570 -0.033 0.000 2.500 223 I HA -0.047 4.123 4.170 0.000 0.000 0.252 223 I C 1.244 177.354 176.117 -0.013 0.000 1.142 223 I CA 1.015 62.298 61.300 -0.029 0.000 1.451 223 I CB -0.276 37.688 38.000 -0.059 0.000 1.093 223 I HN 0.313 nan 8.210 nan 0.000 0.430 224 G N 0.000 108.809 108.800 0.014 0.000 5.446 224 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 224 G CA 0.000 45.109 45.100 0.015 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925