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 1v1o_1_B DATA FIRST_RESID 18 DATA SEQUENCE RVQHLHDIRD LHRYYSSESF EYSNVSGKVE NYNGSNVVRF NPKDQNHQLF DATA SEQUENCE LLGKDKEQYK EGLQGQNVFV VQELIDPNGR LSTVGGVTKK NNKTSETNTP DATA SEQUENCE LFVNKVNGED LDASIDSFLI QKEEISLKEL DFKIRQQLVN NYGLYKGTSK DATA SEQUENCE YGKIIINLKD ENKVEIDLGD KLQFERMGDV LNSKDIRGIS VTINQI 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.323 176.300 0.039 0.000 0.893 18 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 18 R CB 0.000 30.159 30.300 -0.235 0.000 0.687 19 V N 3.404 123.373 119.914 0.092 0.000 2.394 19 V HA 0.147 4.267 4.120 -0.001 0.000 0.282 19 V C 0.778 176.925 176.094 0.089 0.000 1.031 19 V CA -0.127 62.230 62.300 0.094 0.000 0.881 19 V CB 1.702 33.543 31.823 0.031 0.000 0.982 19 V HN 0.969 nan 8.190 nan 0.000 0.451 20 Q N 4.915 124.766 119.800 0.085 0.000 2.049 20 Q HA -0.024 4.316 4.340 -0.001 0.000 0.198 20 Q C 0.141 175.819 176.000 -0.536 0.000 0.971 20 Q CA 1.707 57.312 55.803 -0.329 0.000 0.833 20 Q CB -0.051 28.577 28.738 -0.183 0.000 0.896 20 Q HN 0.873 nan 8.270 nan 0.000 0.434 21 H N 0.098 119.027 119.070 -0.236 0.000 2.685 21 H HA 0.313 4.868 4.556 -0.001 0.000 0.286 21 H C -1.318 173.753 175.328 -0.429 0.000 1.102 21 H CA -0.537 55.298 56.048 -0.356 0.000 1.254 21 H CB 0.623 30.258 29.762 -0.211 0.000 1.397 21 H HN 0.100 nan 8.280 nan 0.000 0.473 22 L N 5.471 126.447 121.223 -0.412 0.000 2.358 22 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 22 L C -0.134 176.538 176.870 -0.330 0.000 1.136 22 L CA -0.160 54.491 54.840 -0.316 0.000 0.970 22 L CB -0.767 41.098 42.059 -0.324 0.000 1.314 22 L HN 0.677 nan 8.230 nan 0.000 0.427 23 H N 2.047 121.112 119.070 -0.007 0.000 2.482 23 H HA 0.421 4.977 4.556 -0.000 0.000 0.344 23 H C -0.152 175.169 175.328 -0.012 0.000 1.151 23 H CA -0.598 55.454 56.048 0.006 0.000 1.300 23 H CB 1.339 31.121 29.762 0.033 0.000 1.494 23 H HN 0.462 nan 8.280 nan 0.000 0.542 24 D N 0.461 120.931 120.400 0.116 0.000 10.338 24 D HA -0.183 4.456 4.640 -0.001 0.000 0.295 24 D C 0.460 176.751 176.300 -0.015 0.000 2.959 24 D CA 0.117 54.144 54.000 0.046 0.000 2.744 24 D CB -0.158 40.666 40.800 0.039 0.000 1.128 24 D HN 0.588 nan 8.370 nan 0.000 0.860 25 I N 3.305 123.869 120.570 -0.011 0.000 2.394 25 I HA -0.149 4.020 4.170 -0.001 0.000 0.251 25 I C 2.134 178.251 176.117 0.000 0.000 1.136 25 I CA 0.918 62.207 61.300 -0.019 0.000 1.425 25 I CB -0.007 38.009 38.000 0.026 0.000 1.079 25 I HN 0.437 nan 8.210 nan 0.000 0.425 26 R N 0.446 120.956 120.500 0.016 0.000 2.115 26 R HA -0.133 4.206 4.340 -0.001 0.000 0.226 26 R C 1.762 178.093 176.300 0.051 0.000 1.100 26 R CA 1.421 57.547 56.100 0.043 0.000 0.980 26 R CB -0.231 30.084 30.300 0.026 0.000 0.875 26 R HN 0.402 nan 8.270 nan 0.000 0.445 27 D N 0.749 121.150 120.400 0.002 0.000 2.117 27 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 27 D C 1.946 178.216 176.300 -0.050 0.000 0.982 27 D CA 1.011 55.004 54.000 -0.012 0.000 0.828 27 D CB -0.043 40.735 40.800 -0.038 0.000 0.967 27 D HN 0.160 nan 8.370 nan 0.000 0.464 28 L N 0.007 121.124 121.223 -0.177 0.000 2.046 28 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 28 L C 2.466 179.216 176.870 -0.199 0.000 1.077 28 L CA 1.150 55.760 54.840 -0.383 0.000 0.747 28 L CB -0.466 40.938 42.059 -1.093 0.000 0.896 28 L HN 0.111 nan 8.230 nan 0.000 0.432 29 H N 0.027 119.018 119.070 -0.132 0.000 2.353 29 H HA -0.198 4.357 4.556 -0.001 0.000 0.300 29 H C 2.459 177.850 175.328 0.104 0.000 1.090 29 H CA 1.908 58.028 56.048 0.120 0.000 1.327 29 H CB 0.115 29.958 29.762 0.134 0.000 1.383 29 H HN 0.103 nan 8.280 nan 0.000 0.508 30 R N -1.006 119.585 120.500 0.152 0.000 2.073 30 R HA -0.208 4.131 4.340 -0.001 0.000 0.234 30 R C 2.055 178.389 176.300 0.057 0.000 1.134 30 R CA 1.780 57.945 56.100 0.108 0.000 0.952 30 R CB -0.683 29.683 30.300 0.110 0.000 0.850 30 R HN 0.462 nan 8.270 nan 0.000 0.433 31 Y N 0.121 120.369 120.300 -0.086 0.000 2.145 31 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 31 Y C 1.364 177.148 175.900 -0.192 0.000 1.145 31 Y CA 1.784 59.788 58.100 -0.160 0.000 1.148 31 Y CB -0.294 37.975 38.460 -0.317 0.000 0.981 31 Y HN 0.111 nan 8.280 nan 0.000 0.507 32 Y N -0.707 119.569 120.300 -0.040 0.000 2.529 32 Y HA 0.020 4.569 4.550 -0.001 0.000 0.290 32 Y C 2.253 177.915 175.900 -0.397 0.000 1.177 32 Y CA 0.866 58.746 58.100 -0.366 0.000 1.305 32 Y CB -0.053 38.319 38.460 -0.146 0.000 1.047 32 Y HN 0.081 nan 8.280 nan 0.000 0.522 33 S N -1.232 114.373 115.700 -0.158 0.000 2.492 33 S HA -0.007 4.463 4.470 -0.001 0.000 0.218 33 S C 0.963 175.547 174.600 -0.028 0.000 1.016 33 S CA 0.159 58.270 58.200 -0.149 0.000 0.916 33 S CB -0.213 62.839 63.200 -0.246 0.000 0.791 33 S HN 0.396 nan 8.310 nan 0.000 0.513 34 S N 2.112 117.813 115.700 0.002 0.000 2.563 34 S HA 0.100 4.569 4.470 -0.001 0.000 0.284 34 S C -0.170 174.458 174.600 0.048 0.000 1.331 34 S CA -0.549 57.660 58.200 0.015 0.000 1.047 34 S CB 0.423 63.598 63.200 -0.041 0.000 0.859 34 S HN 0.474 nan 8.310 nan 0.000 0.514 35 E N 1.137 121.294 120.200 -0.072 0.000 2.373 35 E HA 0.297 4.647 4.350 -0.001 0.000 0.267 35 E C 0.005 176.298 176.600 -0.513 0.000 1.032 35 E CA -0.420 55.833 56.400 -0.245 0.000 0.889 35 E CB 0.556 30.077 29.700 -0.299 0.000 0.984 35 E HN 0.796 nan 8.360 nan 0.000 0.425 36 S N 3.070 118.375 115.700 -0.659 0.000 2.704 36 S HA 0.691 5.160 4.470 -0.001 0.000 0.305 36 S C -0.766 173.174 174.600 -1.101 0.000 1.107 36 S CA -0.814 56.851 58.200 -0.891 0.000 0.993 36 S CB 0.830 63.476 63.200 -0.924 0.000 1.110 36 S HN 0.417 nan 8.310 nan 0.000 0.534 37 F N -0.346 119.305 119.950 -0.497 0.000 2.613 37 F HA 0.587 5.113 4.527 -0.001 0.000 0.314 37 F C 0.093 175.573 175.800 -0.533 0.000 1.075 37 F CA -0.794 56.932 58.000 -0.457 0.000 0.945 37 F CB 2.091 40.808 39.000 -0.472 0.000 1.310 37 F HN 0.612 nan 8.300 nan 0.000 0.467 38 E N 0.607 120.605 120.200 -0.337 0.000 2.256 38 E HA 0.556 4.905 4.350 -0.001 0.000 0.267 38 E C -1.919 174.358 176.600 -0.537 0.000 0.892 38 E CA -0.997 55.251 56.400 -0.252 0.000 0.775 38 E CB 2.716 32.412 29.700 -0.006 0.000 1.207 38 E HN 0.429 nan 8.360 nan 0.000 0.420 39 Y N -0.175 120.158 120.300 0.055 0.000 2.470 39 Y HA 0.357 4.906 4.550 -0.001 0.000 0.341 39 Y C -0.102 175.779 175.900 -0.032 0.000 1.021 39 Y CA -0.774 57.329 58.100 0.005 0.000 1.025 39 Y CB 2.355 40.808 38.460 -0.011 0.000 1.266 39 Y HN 0.326 nan 8.280 nan 0.000 0.448 40 S N 1.906 117.677 115.700 0.119 0.000 2.638 40 S HA 0.304 4.773 4.470 -0.001 0.000 0.298 40 S C -0.202 174.398 174.600 0.000 0.000 1.111 40 S CA -0.982 57.241 58.200 0.038 0.000 1.027 40 S CB 0.835 64.055 63.200 0.032 0.000 1.064 40 S HN 0.822 nan 8.310 nan 0.000 0.525 41 N N 0.745 119.426 118.700 -0.031 0.000 2.641 41 N HA -0.171 4.568 4.740 -0.001 0.000 0.267 41 N C -0.591 174.862 175.510 -0.095 0.000 1.087 41 N CA 0.126 53.146 53.050 -0.050 0.000 0.731 41 N CB -0.784 37.688 38.487 -0.024 0.000 0.886 41 N HN 0.436 nan 8.380 nan 0.000 0.547 42 V N -0.580 119.229 119.914 -0.175 0.000 2.513 42 V HA 0.870 4.989 4.120 -0.001 0.000 0.299 42 V C 0.220 176.158 176.094 -0.260 0.000 1.035 42 V CA -0.461 61.660 62.300 -0.298 0.000 0.889 42 V CB 1.990 33.421 31.823 -0.653 0.000 0.988 42 V HN 0.257 nan 8.190 nan 0.000 0.440 43 S N 2.327 117.911 115.700 -0.194 0.000 2.568 43 S HA 1.006 5.475 4.470 -0.001 0.000 0.293 43 S C -0.043 174.503 174.600 -0.089 0.000 1.089 43 S CA -0.110 58.015 58.200 -0.126 0.000 0.945 43 S CB 1.814 64.974 63.200 -0.067 0.000 1.077 43 S HN 1.758 nan 8.310 nan 0.000 0.485 44 G N 0.597 109.357 108.800 -0.066 0.000 2.476 44 G HA2 0.519 4.478 3.960 -0.001 0.000 0.309 44 G HA3 0.519 4.478 3.960 -0.001 0.000 0.309 44 G C -0.935 173.952 174.900 -0.022 0.000 1.575 44 G CA -0.509 44.575 45.100 -0.026 0.000 0.913 44 G HN 0.802 nan 8.290 nan 0.000 0.623 45 K N 0.084 120.478 120.400 -0.011 0.000 2.276 45 K HA 0.658 4.977 4.320 -0.001 0.000 0.259 45 K C 0.880 177.475 176.600 -0.007 0.000 1.001 45 K CA 0.219 56.504 56.287 -0.005 0.000 0.927 45 K CB 0.667 33.165 32.500 -0.004 0.000 0.969 45 K HN 1.983 nan 8.250 nan 0.000 0.490 46 V N 1.017 120.933 119.914 0.003 0.000 2.326 46 V HA 0.248 4.368 4.120 -0.001 0.000 0.249 46 V C 0.047 176.138 176.094 -0.004 0.000 1.114 46 V CA -0.787 61.514 62.300 0.002 0.000 1.028 46 V CB -1.115 30.722 31.823 0.023 0.000 1.170 46 V HN 0.812 nan 8.190 nan 0.000 0.494 47 E N 3.686 123.873 120.200 -0.022 0.000 2.342 47 E HA 0.395 4.745 4.350 -0.001 0.000 0.257 47 E C -0.523 176.070 176.600 -0.011 0.000 1.150 47 E CA -0.599 55.790 56.400 -0.019 0.000 0.926 47 E CB 0.731 30.408 29.700 -0.037 0.000 1.074 47 E HN 0.795 nan 8.360 nan 0.000 0.449 48 N N -0.240 118.473 118.700 0.021 0.000 2.592 48 N HA 0.431 5.170 4.740 -0.001 0.000 0.292 48 N C -1.536 174.060 175.510 0.142 0.000 1.260 48 N CA -0.550 52.533 53.050 0.055 0.000 0.910 48 N CB 0.726 39.243 38.487 0.051 0.000 1.257 48 N HN 0.400 nan 8.380 nan 0.000 0.569 49 Y N 0.344 120.624 120.300 -0.033 0.000 2.326 49 Y HA 0.142 4.691 4.550 -0.001 0.000 0.320 49 Y C -1.334 174.593 175.900 0.046 0.000 1.183 49 Y CA -0.861 57.230 58.100 -0.016 0.000 1.472 49 Y CB -0.639 37.770 38.460 -0.084 0.000 1.213 49 Y HN 0.733 nan 8.280 nan 0.000 0.449 50 N N 2.507 121.144 118.700 -0.105 0.000 2.738 50 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 50 N C 1.124 176.638 175.510 0.006 0.000 1.047 50 N CA 1.235 54.228 53.050 -0.094 0.000 0.707 50 N CB -1.175 37.201 38.487 -0.184 0.000 0.937 50 N HN 1.378 nan 8.380 nan 0.000 0.545 51 G N -1.608 107.210 108.800 0.031 0.000 2.609 51 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.235 51 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.235 51 G C 0.329 175.279 174.900 0.084 0.000 1.177 51 G CA 0.399 45.529 45.100 0.050 0.000 0.707 51 G HN 0.754 nan 8.290 nan 0.000 0.513 52 S N 2.128 117.905 115.700 0.129 0.000 2.546 52 S HA 0.332 4.801 4.470 -0.001 0.000 0.290 52 S C 0.425 175.108 174.600 0.138 0.000 1.262 52 S CA -0.090 58.227 58.200 0.195 0.000 1.083 52 S CB 0.556 63.992 63.200 0.393 0.000 0.859 52 S HN 0.527 nan 8.310 nan 0.000 0.495 53 N N 1.986 120.746 118.700 0.101 0.000 2.483 53 N HA 0.310 5.049 4.740 -0.001 0.000 0.264 53 N C -0.015 175.469 175.510 -0.044 0.000 1.197 53 N CA -0.171 52.904 53.050 0.042 0.000 0.927 53 N CB 0.540 39.063 38.487 0.060 0.000 1.065 53 N HN 0.453 nan 8.380 nan 0.000 0.461 54 V N -0.762 119.073 119.914 -0.131 0.000 3.126 54 V HA 0.822 4.941 4.120 -0.001 0.000 0.314 54 V C -0.546 175.460 176.094 -0.146 0.000 1.138 54 V CA -0.865 61.270 62.300 -0.275 0.000 1.034 54 V CB 2.097 33.598 31.823 -0.536 0.000 1.075 54 V HN 0.200 nan 8.190 nan 0.000 0.442 55 V N 1.563 121.401 119.914 -0.126 0.000 2.567 55 V HA 0.540 4.660 4.120 -0.001 0.000 0.298 55 V C -0.341 175.777 176.094 0.040 0.000 1.047 55 V CA -0.565 61.716 62.300 -0.032 0.000 0.880 55 V CB 1.783 33.597 31.823 -0.015 0.000 1.009 55 V HN 0.961 nan 8.190 nan 0.000 0.429 56 R N 4.776 125.280 120.500 0.007 0.000 2.265 56 R HA 0.772 5.111 4.340 -0.001 0.000 0.319 56 R C -0.891 175.475 176.300 0.111 0.000 1.006 56 R CA -0.232 55.861 56.100 -0.012 0.000 0.880 56 R CB 1.413 31.651 30.300 -0.102 0.000 1.077 56 R HN 0.680 nan 8.270 nan 0.000 0.454 57 F N -0.620 119.262 119.950 -0.114 0.000 2.715 57 F HA 0.533 5.059 4.527 -0.001 0.000 0.318 57 F C -1.190 174.521 175.800 -0.149 0.000 1.141 57 F CA -1.364 56.553 58.000 -0.138 0.000 0.950 57 F CB 1.694 40.588 39.000 -0.176 0.000 1.374 57 F HN 0.207 nan 8.300 nan 0.000 0.477 58 N N 1.203 119.839 118.700 -0.107 0.000 2.558 58 N HA 0.414 5.153 4.740 -0.001 0.000 0.285 58 N C -2.405 173.003 175.510 -0.169 0.000 1.112 58 N CA -1.686 51.230 53.050 -0.225 0.000 0.857 58 N CB 2.074 40.476 38.487 -0.142 0.000 1.376 58 N HN 0.424 nan 8.380 nan 0.000 0.526 59 P HA 0.037 nan 4.420 nan 0.000 0.217 59 P C 0.580 177.785 177.300 -0.158 0.000 1.151 59 P CA 1.173 64.092 63.100 -0.302 0.000 0.828 59 P CB 0.924 32.136 31.700 -0.814 0.000 0.788 60 K N -2.822 117.483 120.400 -0.157 0.000 2.941 60 K HA 0.073 4.392 4.320 -0.001 0.000 0.249 60 K C -0.117 176.434 176.600 -0.082 0.000 2.165 60 K CA -0.010 56.227 56.287 -0.083 0.000 1.282 60 K CB 0.041 32.515 32.500 -0.044 0.000 2.449 60 K HN -0.318 nan 8.250 nan 0.000 0.426 61 D N 1.169 121.518 120.400 -0.084 0.000 2.571 61 D HA 0.169 4.809 4.640 -0.001 0.000 0.239 61 D C -1.161 175.083 176.300 -0.094 0.000 1.267 61 D CA 0.287 54.241 54.000 -0.077 0.000 0.823 61 D CB 1.206 41.970 40.800 -0.061 0.000 1.056 61 D HN 0.196 nan 8.370 nan 0.000 0.494 62 Q N 0.487 120.222 119.800 -0.108 0.000 2.313 62 Q HA 0.184 4.524 4.340 -0.001 0.000 0.260 62 Q C -1.290 174.627 176.000 -0.138 0.000 0.972 62 Q CA -0.723 54.995 55.803 -0.142 0.000 0.886 62 Q CB 1.398 30.025 28.738 -0.184 0.000 1.373 62 Q HN -0.115 nan 8.270 nan 0.000 0.416 63 N N 2.500 121.087 118.700 -0.188 0.000 2.513 63 N HA 0.148 4.887 4.740 -0.001 0.000 0.268 63 N C -1.023 174.284 175.510 -0.338 0.000 1.180 63 N CA 0.392 53.311 53.050 -0.218 0.000 0.948 63 N CB 0.494 38.865 38.487 -0.194 0.000 1.083 63 N HN 0.453 nan 8.380 nan 0.000 0.455 64 H N -0.203 118.502 119.070 -0.609 0.000 2.621 64 H HA 0.314 4.869 4.556 -0.001 0.000 0.360 64 H C -0.283 174.754 175.328 -0.485 0.000 1.163 64 H CA -0.684 54.986 56.048 -0.631 0.000 1.194 64 H CB 1.453 30.533 29.762 -1.137 0.000 1.649 64 H HN 0.403 nan 8.280 nan 0.000 0.532 65 Q N 1.736 121.407 119.800 -0.214 0.000 2.321 65 Q HA 0.483 4.822 4.340 -0.001 0.000 0.270 65 Q C -1.498 174.438 176.000 -0.107 0.000 1.032 65 Q CA -1.079 54.593 55.803 -0.219 0.000 0.784 65 Q CB 2.428 30.923 28.738 -0.405 0.000 1.264 65 Q HN 0.451 nan 8.270 nan 0.000 0.448 66 L N 3.485 124.692 121.223 -0.027 0.000 2.280 66 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 66 L C -1.564 175.287 176.870 -0.031 0.000 1.023 66 L CA -0.441 54.457 54.840 0.096 0.000 0.819 66 L CB 0.502 42.684 42.059 0.205 0.000 1.212 66 L HN 0.636 nan 8.230 nan 0.000 0.420 67 F N 5.665 125.619 119.950 0.007 0.000 2.438 67 F HA 0.331 4.858 4.527 -0.001 0.000 0.356 67 F C 0.051 175.863 175.800 0.020 0.000 1.099 67 F CA -0.123 57.872 58.000 -0.008 0.000 1.185 67 F CB 0.710 39.664 39.000 -0.078 0.000 1.115 67 F HN 0.274 nan 8.300 nan 0.000 0.526 68 L N 6.197 127.525 121.223 0.175 0.000 2.297 68 L HA 0.336 4.675 4.340 -0.001 0.000 0.277 68 L C 0.311 177.276 176.870 0.158 0.000 1.040 68 L CA -0.033 54.900 54.840 0.156 0.000 0.867 68 L CB 0.713 42.851 42.059 0.130 0.000 1.244 68 L HN 0.781 nan 8.230 nan 0.000 0.433 69 L N 1.242 122.561 121.223 0.159 0.000 2.526 69 L HA 0.340 4.679 4.340 -0.001 0.000 0.210 69 L C 1.721 178.670 176.870 0.131 0.000 1.048 69 L CA 0.226 55.150 54.840 0.140 0.000 0.852 69 L CB -0.133 42.003 42.059 0.128 0.000 1.128 69 L HN 0.643 nan 8.230 nan 0.000 0.482 70 G N 0.322 109.207 108.800 0.142 0.000 2.679 70 G HA2 0.011 3.971 3.960 -0.001 0.000 0.202 70 G HA3 0.011 3.971 3.960 -0.001 0.000 0.202 70 G C 0.816 175.781 174.900 0.108 0.000 1.566 70 G CA -0.180 44.996 45.100 0.125 0.000 1.074 70 G HN 0.023 nan 8.290 nan 0.000 0.564 71 K N 0.579 121.037 120.400 0.098 0.000 2.152 71 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 71 K C 2.110 178.763 176.600 0.087 0.000 1.048 71 K CA 1.553 57.886 56.287 0.077 0.000 0.933 71 K CB -0.192 32.346 32.500 0.064 0.000 0.721 71 K HN 0.577 nan 8.250 nan 0.000 0.447 72 D N 1.375 121.861 120.400 0.142 0.000 2.265 72 D HA -0.223 4.416 4.640 -0.001 0.000 0.208 72 D C 1.660 178.091 176.300 0.219 0.000 0.977 72 D CA 1.184 55.323 54.000 0.232 0.000 0.871 72 D CB -0.202 40.773 40.800 0.291 0.000 0.925 72 D HN 0.177 nan 8.370 nan 0.000 0.485 73 K N 0.383 120.871 120.400 0.148 0.000 2.002 73 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 73 K C 2.107 178.761 176.600 0.090 0.000 1.048 73 K CA 1.597 57.958 56.287 0.123 0.000 0.930 73 K CB -0.018 32.543 32.500 0.101 0.000 0.714 73 K HN -0.008 nan 8.250 nan 0.000 0.438 74 E N 0.725 120.959 120.200 0.056 0.000 2.072 74 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 74 E C 1.976 178.561 176.600 -0.025 0.000 0.985 74 E CA 1.492 57.904 56.400 0.020 0.000 0.801 74 E CB -0.264 29.442 29.700 0.009 0.000 0.750 74 E HN 0.266 nan 8.360 nan 0.000 0.452 75 Q N -0.522 119.235 119.800 -0.071 0.000 2.152 75 Q HA -0.147 4.193 4.340 -0.001 0.000 0.206 75 Q C 0.091 175.827 176.000 -0.439 0.000 0.985 75 Q CA 1.560 57.192 55.803 -0.285 0.000 0.863 75 Q CB -0.244 28.262 28.738 -0.387 0.000 0.904 75 Q HN 0.450 nan 8.270 nan 0.000 0.422 76 Y N 0.127 120.437 120.300 0.018 0.000 2.525 76 Y HA 0.255 4.804 4.550 -0.001 0.000 0.365 76 Y C 0.664 176.570 175.900 0.009 0.000 0.929 76 Y CA -0.601 57.505 58.100 0.009 0.000 1.196 76 Y CB 0.271 38.735 38.460 0.006 0.000 1.232 76 Y HN 0.134 nan 8.280 nan 0.000 0.613 77 K N -0.821 119.631 120.400 0.087 0.000 2.296 77 K HA -0.025 4.295 4.320 -0.001 0.000 0.200 77 K C 0.517 177.152 176.600 0.058 0.000 1.048 77 K CA 1.283 57.609 56.287 0.064 0.000 0.966 77 K CB 0.272 32.792 32.500 0.033 0.000 0.754 77 K HN 0.275 nan 8.250 nan 0.000 0.466 78 E N 1.204 121.441 120.200 0.062 0.000 2.479 78 E HA 0.107 4.457 4.350 -0.001 0.000 0.193 78 E C 0.755 177.393 176.600 0.064 0.000 1.049 78 E CA 0.601 57.032 56.400 0.051 0.000 0.870 78 E CB 0.693 30.416 29.700 0.039 0.000 0.944 78 E HN 0.542 nan 8.360 nan 0.000 0.492 79 G N 1.027 109.886 108.800 0.098 0.000 2.582 79 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.222 79 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.222 79 G C -1.230 173.724 174.900 0.090 0.000 1.311 79 G CA -0.851 44.291 45.100 0.069 0.000 0.915 79 G HN 0.040 nan 8.290 nan 0.000 0.528 80 L N 0.204 121.414 121.223 -0.022 0.000 2.307 80 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 80 L C 0.205 177.046 176.870 -0.049 0.000 1.023 80 L CA -0.368 54.419 54.840 -0.089 0.000 0.810 80 L CB 1.699 43.604 42.059 -0.257 0.000 1.231 80 L HN 0.568 nan 8.230 nan 0.000 0.423 81 Q N 2.129 121.924 119.800 -0.007 0.000 2.721 81 Q HA 0.562 4.901 4.340 -0.001 0.000 0.257 81 Q C 0.696 176.683 176.000 -0.021 0.000 1.070 81 Q CA 0.116 55.914 55.803 -0.008 0.000 0.910 81 Q CB 1.209 29.961 28.738 0.023 0.000 1.163 81 Q HN 0.832 nan 8.270 nan 0.000 0.501 82 G N 1.218 109.983 108.800 -0.060 0.000 2.221 82 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.265 82 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.265 82 G C 0.018 174.884 174.900 -0.056 0.000 1.041 82 G CA -0.015 45.049 45.100 -0.059 0.000 0.807 82 G HN 0.401 nan 8.290 nan 0.000 0.502 83 Q N -0.059 119.686 119.800 -0.091 0.000 2.316 83 Q HA 0.487 4.826 4.340 -0.001 0.000 0.215 83 Q C 0.875 176.824 176.000 -0.085 0.000 1.020 83 Q CA -0.297 55.460 55.803 -0.076 0.000 0.970 83 Q CB 0.456 29.118 28.738 -0.127 0.000 1.187 83 Q HN 0.437 nan 8.270 nan 0.000 0.546 84 N N -0.548 118.127 118.700 -0.042 0.000 2.509 84 N HA 0.413 5.152 4.740 -0.001 0.000 0.287 84 N C -1.358 174.141 175.510 -0.017 0.000 1.121 84 N CA -0.155 52.887 53.050 -0.013 0.000 0.977 84 N CB 1.426 39.927 38.487 0.024 0.000 1.167 84 N HN 0.135 nan 8.380 nan 0.000 0.476 85 V N 2.484 122.414 119.914 0.026 0.000 2.623 85 V HA 0.297 4.416 4.120 -0.001 0.000 0.304 85 V C -0.927 175.275 176.094 0.179 0.000 1.054 85 V CA -0.841 61.497 62.300 0.063 0.000 0.882 85 V CB 1.618 33.423 31.823 -0.030 0.000 1.002 85 V HN 0.502 nan 8.190 nan 0.000 0.424 86 F N 5.581 125.558 119.950 0.046 0.000 2.405 86 F HA 0.716 5.243 4.527 -0.001 0.000 0.355 86 F C -0.266 175.572 175.800 0.063 0.000 1.121 86 F CA -0.497 57.519 58.000 0.027 0.000 1.112 86 F CB 1.359 40.367 39.000 0.012 0.000 1.126 86 F HN 0.266 nan 8.300 nan 0.000 0.481 87 V N 7.127 126.715 119.914 -0.544 0.000 2.417 87 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 87 V C -0.738 175.026 176.094 -0.550 0.000 1.024 87 V CA -0.728 61.426 62.300 -0.244 0.000 0.861 87 V CB 1.556 33.503 31.823 0.207 0.000 0.985 87 V HN 0.570 nan 8.190 nan 0.000 0.436 88 V N 4.581 124.277 119.914 -0.363 0.000 2.588 88 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 88 V C -0.152 175.866 176.094 -0.127 0.000 1.042 88 V CA -0.723 61.324 62.300 -0.422 0.000 0.877 88 V CB 1.861 33.338 31.823 -0.577 0.000 0.996 88 V HN 0.923 nan 8.190 nan 0.000 0.425 89 Q N 3.080 122.818 119.800 -0.102 0.000 2.296 89 Q HA 0.156 4.496 4.340 -0.001 0.000 0.263 89 Q C 0.535 176.582 176.000 0.078 0.000 1.026 89 Q CA -0.210 55.594 55.803 0.002 0.000 0.912 89 Q CB 0.914 29.657 28.738 0.009 0.000 1.198 89 Q HN 0.724 nan 8.270 nan 0.000 0.407 90 E N 3.352 123.625 120.200 0.123 0.000 2.042 90 E HA 0.026 4.375 4.350 -0.001 0.000 0.189 90 E C 0.324 176.982 176.600 0.098 0.000 0.974 90 E CA 0.827 57.329 56.400 0.169 0.000 0.806 90 E CB 0.025 29.791 29.700 0.110 0.000 0.769 90 E HN 0.600 nan 8.360 nan 0.000 0.451 91 L N -3.082 118.172 121.223 0.051 0.000 2.933 91 L HA 0.460 4.799 4.340 -0.001 0.000 0.271 91 L C -1.014 175.855 176.870 -0.000 0.000 1.071 91 L CA -0.955 53.904 54.840 0.031 0.000 0.938 91 L CB 0.969 43.048 42.059 0.034 0.000 1.534 91 L HN -0.284 nan 8.230 nan 0.000 0.396 92 I N 2.382 122.947 120.570 -0.008 0.000 2.354 92 I HA 0.349 4.518 4.170 -0.001 0.000 0.286 92 I C -0.567 175.543 176.117 -0.012 0.000 1.007 92 I CA -0.125 61.154 61.300 -0.034 0.000 1.167 92 I CB 0.854 38.827 38.000 -0.044 0.000 1.320 92 I HN 0.903 nan 8.210 nan 0.000 0.458 93 D N 8.120 128.515 120.400 -0.009 0.000 2.384 93 D HA 0.173 4.813 4.640 -0.001 0.000 0.244 93 D C -1.992 174.313 176.300 0.008 0.000 1.251 93 D CA -1.646 52.368 54.000 0.023 0.000 0.961 93 D CB 0.315 41.146 40.800 0.052 0.000 1.116 93 D HN 0.172 nan 8.370 nan 0.000 0.484 94 P HA -0.098 nan 4.420 nan 0.000 0.222 94 P C 0.539 177.837 177.300 -0.002 0.000 1.142 94 P CA 0.953 64.062 63.100 0.015 0.000 0.788 94 P CB 0.091 31.809 31.700 0.031 0.000 0.767 95 N N -1.894 116.798 118.700 -0.013 0.000 2.280 95 N HA 0.070 4.810 4.740 -0.001 0.000 0.192 95 N C 1.313 176.788 175.510 -0.059 0.000 1.109 95 N CA 1.071 54.101 53.050 -0.034 0.000 0.855 95 N CB 0.333 38.795 38.487 -0.041 0.000 0.974 95 N HN 0.142 nan 8.380 nan 0.000 0.482 96 G N 1.135 109.896 108.800 -0.065 0.000 2.176 96 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.232 96 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.232 96 G C 0.069 174.888 174.900 -0.135 0.000 0.986 96 G CA -0.408 44.639 45.100 -0.088 0.000 0.643 96 G HN 0.261 nan 8.290 nan 0.000 0.522 97 R N -0.088 120.326 120.500 -0.143 0.000 2.442 97 R HA 0.450 4.789 4.340 -0.001 0.000 0.291 97 R C 0.385 176.561 176.300 -0.207 0.000 1.069 97 R CA -0.391 55.588 56.100 -0.203 0.000 1.022 97 R CB 1.014 31.191 30.300 -0.205 0.000 0.976 97 R HN 0.322 nan 8.270 nan 0.000 0.443 98 L N 2.398 123.424 121.223 -0.329 0.000 2.278 98 L HA 0.151 4.491 4.340 -0.001 0.000 0.287 98 L C -0.486 176.279 176.870 -0.176 0.000 1.072 98 L CA 0.058 54.715 54.840 -0.303 0.000 0.819 98 L CB 1.097 42.824 42.059 -0.555 0.000 1.176 98 L HN 0.570 nan 8.230 nan 0.000 0.435 99 S N 3.365 119.049 115.700 -0.025 0.000 2.465 99 S HA 0.400 4.869 4.470 -0.001 0.000 0.279 99 S C -0.083 174.597 174.600 0.132 0.000 1.201 99 S CA -0.382 57.901 58.200 0.137 0.000 1.053 99 S CB 1.173 64.504 63.200 0.219 0.000 0.953 99 S HN 0.747 nan 8.310 nan 0.000 0.488 100 T N 2.089 116.768 114.554 0.208 0.000 2.906 100 T HA 0.644 4.994 4.350 -0.001 0.000 0.295 100 T C -1.305 173.542 174.700 0.245 0.000 1.075 100 T CA -0.575 61.639 62.100 0.189 0.000 1.005 100 T CB 1.028 70.004 68.868 0.180 0.000 1.136 100 T HN 0.271 nan 8.240 nan 0.000 0.498 101 V N 3.943 123.975 119.914 0.197 0.000 2.444 101 V HA 0.739 4.858 4.120 -0.001 0.000 0.294 101 V C 1.247 177.476 176.094 0.225 0.000 1.022 101 V CA 0.297 62.709 62.300 0.187 0.000 0.850 101 V CB 0.434 32.296 31.823 0.064 0.000 0.992 101 V HN 1.481 nan 8.190 nan 0.000 0.426 102 G N 3.894 112.816 108.800 0.202 0.000 2.574 102 G HA2 0.207 4.167 3.960 -0.001 0.000 0.282 102 G HA3 0.207 4.167 3.960 -0.001 0.000 0.282 102 G C 0.919 175.931 174.900 0.186 0.000 1.257 102 G CA 0.267 45.479 45.100 0.186 0.000 0.956 102 G HN 2.411 nan 8.290 nan 0.000 0.560 103 G N -3.311 105.610 108.800 0.202 0.000 2.132 103 G HA2 0.111 4.071 3.960 -0.001 0.000 0.234 103 G HA3 0.111 4.071 3.960 -0.001 0.000 0.234 103 G C 0.262 175.259 174.900 0.162 0.000 0.989 103 G CA 0.782 46.025 45.100 0.237 0.000 0.676 103 G HN 1.917 nan 8.290 nan 0.000 0.522 104 V N 2.661 122.636 119.914 0.102 0.000 2.339 104 V HA 0.546 4.665 4.120 -0.001 0.000 0.261 104 V C 1.120 177.268 176.094 0.089 0.000 1.058 104 V CA 0.236 62.543 62.300 0.011 0.000 0.897 104 V CB 0.418 32.127 31.823 -0.191 0.000 1.052 104 V HN 0.620 nan 8.190 nan 0.000 0.480 105 T N 2.325 116.924 114.554 0.075 0.000 2.849 105 T HA 0.517 4.867 4.350 -0.001 0.000 0.276 105 T C 0.042 174.797 174.700 0.092 0.000 0.971 105 T CA -0.857 61.298 62.100 0.092 0.000 0.949 105 T CB 1.573 70.481 68.868 0.067 0.000 1.093 105 T HN 0.583 nan 8.240 nan 0.000 0.545 106 K N -0.508 119.948 120.400 0.093 0.000 2.098 106 K HA 0.400 4.719 4.320 -0.001 0.000 0.244 106 K C 0.276 176.911 176.600 0.058 0.000 1.014 106 K CA -0.644 55.704 56.287 0.101 0.000 0.917 106 K CB 0.105 32.658 32.500 0.088 0.000 1.072 106 K HN 0.782 nan 8.250 nan 0.000 0.477 107 K N 2.134 122.569 120.400 0.058 0.000 3.322 107 K HA 0.034 4.353 4.320 -0.001 0.000 0.291 107 K C 0.262 176.875 176.600 0.023 0.000 1.131 107 K CA 0.300 56.606 56.287 0.031 0.000 1.185 107 K CB -1.469 31.051 32.500 0.033 0.000 1.338 107 K HN 0.809 nan 8.250 nan 0.000 0.380 108 N N -0.806 117.908 118.700 0.023 0.000 3.901 108 N HA -0.068 4.671 4.740 -0.001 0.000 0.118 108 N C -1.617 173.903 175.510 0.016 0.000 1.139 108 N CA -0.545 52.514 53.050 0.016 0.000 2.041 108 N CB -1.603 36.891 38.487 0.011 0.000 1.618 108 N HN 0.296 nan 8.380 nan 0.000 0.746 109 N N 1.133 119.844 118.700 0.019 0.000 2.225 109 N HA 0.156 4.896 4.740 -0.001 0.000 0.257 109 N C 0.618 176.135 175.510 0.011 0.000 1.252 109 N CA 1.619 54.679 53.050 0.017 0.000 0.833 109 N CB 0.461 38.959 38.487 0.019 0.000 1.068 109 N HN 0.686 nan 8.380 nan 0.000 0.468 110 K N 1.255 121.660 120.400 0.009 0.000 3.122 110 K HA 0.189 4.509 4.320 -0.001 0.000 0.193 110 K C 0.043 176.644 176.600 0.001 0.000 1.141 110 K CA -0.578 55.712 56.287 0.006 0.000 0.975 110 K CB -0.573 31.931 32.500 0.007 0.000 1.173 110 K HN 0.633 nan 8.250 nan 0.000 0.546 111 T N 1.661 116.215 114.554 -0.001 0.000 2.429 111 T HA -0.138 4.211 4.350 -0.001 0.000 0.508 111 T C 0.022 174.716 174.700 -0.009 0.000 0.811 111 T CA 1.321 63.417 62.100 -0.007 0.000 2.907 111 T CB -1.237 67.627 68.868 -0.006 0.000 1.522 111 T HN 0.549 nan 8.240 nan 0.000 0.389 112 S N 2.976 118.669 115.700 -0.012 0.000 2.669 112 S HA 0.225 4.695 4.470 -0.001 0.000 0.315 112 S C 0.073 174.661 174.600 -0.020 0.000 1.106 112 S CA -0.892 57.301 58.200 -0.011 0.000 1.107 112 S CB 1.282 64.479 63.200 -0.004 0.000 0.990 112 S HN 0.506 nan 8.310 nan 0.000 0.471 113 E N 2.506 122.692 120.200 -0.023 0.000 2.406 113 E HA 0.091 4.440 4.350 -0.001 0.000 0.258 113 E C -0.585 175.998 176.600 -0.028 0.000 1.043 113 E CA 0.590 56.970 56.400 -0.033 0.000 0.929 113 E CB 0.530 30.212 29.700 -0.030 0.000 0.969 113 E HN 0.421 nan 8.360 nan 0.000 0.462 114 T N 4.858 119.389 114.554 -0.037 0.000 3.066 114 T HA 0.235 4.584 4.350 -0.001 0.000 0.318 114 T C -0.417 174.265 174.700 -0.030 0.000 0.979 114 T CA -0.804 61.283 62.100 -0.021 0.000 1.025 114 T CB 0.496 69.362 68.868 -0.004 0.000 1.002 114 T HN 0.215 nan 8.240 nan 0.000 0.453 115 N N 2.415 121.103 118.700 -0.021 0.000 2.426 115 N HA 0.305 5.045 4.740 -0.001 0.000 0.257 115 N C -0.476 175.043 175.510 0.015 0.000 1.002 115 N CA -0.188 52.851 53.050 -0.018 0.000 0.942 115 N CB 1.870 40.340 38.487 -0.028 0.000 1.112 115 N HN 0.414 nan 8.380 nan 0.000 0.499 116 T N 2.432 117.018 114.554 0.054 0.000 2.823 116 T HA 0.420 4.769 4.350 -0.001 0.000 0.279 116 T C -2.615 172.113 174.700 0.046 0.000 0.998 116 T CA -2.059 60.082 62.100 0.068 0.000 0.994 116 T CB 1.058 69.990 68.868 0.107 0.000 0.960 116 T HN 0.158 nan 8.240 nan 0.000 0.448 117 P HA 0.203 nan 4.420 nan 0.000 0.264 117 P C -1.251 175.950 177.300 -0.165 0.000 1.193 117 P CA -0.372 62.649 63.100 -0.132 0.000 0.763 117 P CB 0.301 31.955 31.700 -0.077 0.000 0.810 118 L N 5.361 126.398 121.223 -0.311 0.000 2.325 118 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 118 L C -1.508 175.102 176.870 -0.434 0.000 1.004 118 L CA -0.425 54.282 54.840 -0.221 0.000 0.823 118 L CB 0.275 42.286 42.059 -0.080 0.000 1.236 118 L HN 0.095 nan 8.230 nan 0.000 0.415 119 F N 4.703 124.611 119.950 -0.070 0.000 2.436 119 F HA 0.681 5.208 4.527 -0.001 0.000 0.340 119 F C -0.038 175.667 175.800 -0.158 0.000 1.113 119 F CA -0.811 57.140 58.000 -0.082 0.000 1.022 119 F CB 1.900 40.864 39.000 -0.060 0.000 1.128 119 F HN 0.122 nan 8.300 nan 0.000 0.466 120 V N 3.605 123.483 119.914 -0.060 0.000 2.444 120 V HA 0.404 4.523 4.120 -0.001 0.000 0.294 120 V C -0.808 175.227 176.094 -0.098 0.000 1.022 120 V CA -0.984 61.174 62.300 -0.238 0.000 0.850 120 V CB 1.648 33.021 31.823 -0.751 0.000 0.992 120 V HN 0.702 nan 8.190 nan 0.000 0.426 121 N N 4.228 122.883 118.700 -0.075 0.000 2.483 121 N HA 0.376 5.116 4.740 -0.001 0.000 0.267 121 N C -0.885 174.605 175.510 -0.033 0.000 0.998 121 N CA -0.593 52.441 53.050 -0.026 0.000 0.918 121 N CB 2.434 40.911 38.487 -0.016 0.000 1.215 121 N HN 0.571 nan 8.380 nan 0.000 0.500 122 K N 1.521 121.917 120.400 -0.007 0.000 2.268 122 K HA 0.311 4.631 4.320 -0.001 0.000 0.276 122 K C -0.405 176.200 176.600 0.008 0.000 1.080 122 K CA -0.495 55.793 56.287 0.001 0.000 0.910 122 K CB 1.453 33.969 32.500 0.027 0.000 1.163 122 K HN 0.204 nan 8.250 nan 0.000 0.465 123 V N 3.757 123.673 119.914 0.004 0.000 2.353 123 V HA 0.064 4.184 4.120 -0.001 0.000 0.264 123 V C 0.172 176.275 176.094 0.015 0.000 1.049 123 V CA -0.465 61.840 62.300 0.008 0.000 0.896 123 V CB 0.192 32.017 31.823 0.004 0.000 1.025 123 V HN 0.728 nan 8.190 nan 0.000 0.475 124 N N 4.350 123.059 118.700 0.016 0.000 2.816 124 N HA 0.479 5.219 4.740 -0.001 0.000 0.236 124 N C 0.919 176.438 175.510 0.015 0.000 1.076 124 N CA 0.526 53.587 53.050 0.018 0.000 0.902 124 N CB 0.680 39.178 38.487 0.018 0.000 1.149 124 N HN 0.857 nan 8.380 nan 0.000 0.506 125 G N 2.527 111.337 108.800 0.015 0.000 2.595 125 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.297 125 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.297 125 G C 0.590 175.494 174.900 0.008 0.000 1.181 125 G CA 0.381 45.488 45.100 0.011 0.000 0.963 125 G HN 0.601 nan 8.290 nan 0.000 0.541 126 E N 1.430 121.634 120.200 0.007 0.000 2.400 126 E HA 0.110 4.460 4.350 -0.001 0.000 0.195 126 E C -0.282 176.321 176.600 0.006 0.000 1.012 126 E CA 0.277 56.681 56.400 0.005 0.000 0.875 126 E CB 0.182 29.885 29.700 0.004 0.000 0.859 126 E HN 0.496 nan 8.360 nan 0.000 0.498 127 D N 1.527 121.932 120.400 0.008 0.000 2.277 127 D HA 0.189 4.829 4.640 -0.001 0.000 0.249 127 D C -0.552 175.754 176.300 0.011 0.000 1.134 127 D CA -0.192 53.814 54.000 0.010 0.000 0.863 127 D CB 1.616 42.423 40.800 0.012 0.000 1.143 127 D HN -0.049 nan 8.370 nan 0.000 0.458 128 L N 2.567 123.797 121.223 0.011 0.000 2.325 128 L HA 0.365 4.705 4.340 -0.001 0.000 0.281 128 L C -0.925 175.956 176.870 0.019 0.000 1.004 128 L CA -0.326 54.522 54.840 0.012 0.000 0.823 128 L CB 1.630 43.693 42.059 0.008 0.000 1.236 128 L HN 0.128 nan 8.230 nan 0.000 0.415 129 D N 4.789 125.204 120.400 0.025 0.000 2.440 129 D HA 0.632 5.271 4.640 -0.001 0.000 0.239 129 D C -1.370 174.958 176.300 0.047 0.000 1.084 129 D CA -0.092 53.931 54.000 0.038 0.000 0.843 129 D CB 1.868 42.694 40.800 0.044 0.000 1.097 129 D HN 0.748 nan 8.370 nan 0.000 0.531 130 A N 2.592 125.443 122.820 0.053 0.000 2.343 130 A HA 0.651 4.970 4.320 -0.001 0.000 0.308 130 A C -0.485 177.152 177.584 0.088 0.000 1.092 130 A CA -0.600 51.475 52.037 0.064 0.000 0.751 130 A CB 1.160 20.192 19.000 0.054 0.000 1.203 130 A HN 0.449 nan 8.150 nan 0.000 0.452 131 S N 1.776 117.541 115.700 0.109 0.000 2.599 131 S HA 0.800 5.269 4.470 -0.001 0.000 0.294 131 S C -0.120 174.534 174.600 0.090 0.000 1.094 131 S CA -0.677 57.594 58.200 0.118 0.000 0.931 131 S CB 1.262 64.569 63.200 0.177 0.000 1.093 131 S HN 1.305 nan 8.310 nan 0.000 0.488 132 I N -0.795 119.800 120.570 0.041 0.000 2.664 132 I HA 0.836 5.005 4.170 -0.001 0.000 0.308 132 I C -0.533 175.537 176.117 -0.078 0.000 0.984 132 I CA -0.232 61.007 61.300 -0.102 0.000 1.213 132 I CB 1.388 39.326 38.000 -0.103 0.000 1.379 132 I HN 0.650 nan 8.210 nan 0.000 0.501 133 D N 1.658 121.952 120.400 -0.176 0.000 2.865 133 D HA 0.454 5.093 4.640 -0.001 0.000 0.343 133 D C -1.752 174.479 176.300 -0.116 0.000 1.372 133 D CA -0.256 53.703 54.000 -0.068 0.000 0.862 133 D CB 2.328 43.159 40.800 0.051 0.000 1.425 133 D HN 0.643 nan 8.370 nan 0.000 0.501 134 S N -0.103 115.581 115.700 -0.027 0.000 2.536 134 S HA 0.618 5.087 4.470 -0.001 0.000 0.271 134 S C -1.816 172.836 174.600 0.087 0.000 1.134 134 S CA -0.554 57.642 58.200 -0.007 0.000 0.897 134 S CB 0.580 63.763 63.200 -0.028 0.000 1.094 134 S HN 0.283 nan 8.310 nan 0.000 0.473 135 F N 4.299 124.215 119.950 -0.057 0.000 2.444 135 F HA 0.705 5.231 4.527 -0.001 0.000 0.342 135 F C -1.072 174.709 175.800 -0.031 0.000 1.121 135 F CA -0.984 56.993 58.000 -0.038 0.000 0.997 135 F CB 1.182 40.158 39.000 -0.040 0.000 1.130 135 F HN 0.464 nan 8.300 nan 0.000 0.454 136 L N 7.724 128.470 121.223 -0.795 0.000 2.257 136 L HA 0.557 4.897 4.340 -0.001 0.000 0.290 136 L C -1.042 175.434 176.870 -0.656 0.000 1.044 136 L CA -0.010 54.508 54.840 -0.536 0.000 0.810 136 L CB 0.316 42.158 42.059 -0.361 0.000 1.193 136 L HN 0.516 nan 8.230 nan 0.000 0.425 137 I N 4.505 124.884 120.570 -0.318 0.000 2.562 137 I HA 0.350 4.519 4.170 -0.001 0.000 0.301 137 I C 0.247 176.297 176.117 -0.112 0.000 1.003 137 I CA -0.317 60.879 61.300 -0.173 0.000 1.127 137 I CB 1.807 39.794 38.000 -0.022 0.000 1.304 137 I HN 0.608 nan 8.210 nan 0.000 0.446 138 Q N 4.335 124.085 119.800 -0.084 0.000 2.110 138 Q HA 0.344 4.683 4.340 -0.001 0.000 0.232 138 Q C -0.997 174.985 176.000 -0.030 0.000 0.810 138 Q CA -0.097 55.672 55.803 -0.057 0.000 1.083 138 Q CB 0.976 29.677 28.738 -0.062 0.000 1.193 138 Q HN 0.476 nan 8.270 nan 0.000 0.471 139 K N -0.526 119.862 120.400 -0.020 0.000 2.532 139 K HA 0.257 4.577 4.320 -0.001 0.000 0.265 139 K C -0.101 176.502 176.600 0.005 0.000 0.948 139 K CA -0.623 55.661 56.287 -0.005 0.000 0.842 139 K CB 1.961 34.460 32.500 -0.001 0.000 1.392 139 K HN -0.076 nan 8.250 nan 0.000 0.436 140 E N 1.317 121.522 120.200 0.009 0.000 2.086 140 E HA -0.237 4.112 4.350 -0.001 0.000 0.200 140 E C 0.027 176.639 176.600 0.020 0.000 1.012 140 E CA 1.713 58.122 56.400 0.014 0.000 0.812 140 E CB 0.191 29.900 29.700 0.016 0.000 0.743 140 E HN 0.540 nan 8.360 nan 0.000 0.453 141 E N -0.327 119.888 120.200 0.024 0.000 2.359 141 E HA 0.659 5.008 4.350 -0.001 0.000 0.266 141 E C -0.895 175.723 176.600 0.030 0.000 0.920 141 E CA -0.765 55.654 56.400 0.031 0.000 0.788 141 E CB 2.254 31.976 29.700 0.038 0.000 1.279 141 E HN 0.023 nan 8.360 nan 0.000 0.438 142 I N 1.226 121.817 120.570 0.035 0.000 2.692 142 I HA 0.238 4.408 4.170 -0.001 0.000 0.293 142 I C -0.875 175.264 176.117 0.037 0.000 1.200 142 I CA -0.635 60.680 61.300 0.025 0.000 1.036 142 I CB 2.256 40.271 38.000 0.025 0.000 1.258 142 I HN 0.870 nan 8.210 nan 0.000 0.421 143 S N 5.862 121.585 115.700 0.038 0.000 2.585 143 S HA 0.124 4.594 4.470 -0.001 0.000 0.273 143 S C 0.770 175.406 174.600 0.060 0.000 1.339 143 S CA -0.564 57.678 58.200 0.071 0.000 1.028 143 S CB 1.522 64.789 63.200 0.112 0.000 0.906 143 S HN 0.710 nan 8.310 nan 0.000 0.528 144 L N 1.564 122.837 121.223 0.083 0.000 2.201 144 L HA 0.030 4.369 4.340 -0.001 0.000 0.212 144 L C 2.456 179.395 176.870 0.115 0.000 1.105 144 L CA 1.760 56.647 54.840 0.078 0.000 0.775 144 L CB -0.829 41.278 42.059 0.080 0.000 0.913 144 L HN 0.967 nan 8.230 nan 0.000 0.440 145 K N -0.488 120.011 120.400 0.164 0.000 2.063 145 K HA -0.268 4.051 4.320 -0.001 0.000 0.208 145 K C 2.094 178.844 176.600 0.250 0.000 1.048 145 K CA 1.984 58.427 56.287 0.260 0.000 0.928 145 K CB -0.126 32.566 32.500 0.320 0.000 0.713 145 K HN 0.537 nan 8.250 nan 0.000 0.442 146 E N 0.355 120.561 120.200 0.010 0.000 2.076 146 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 146 E C 2.184 178.739 176.600 -0.076 0.000 0.979 146 E CA 0.424 56.582 56.400 -0.404 0.000 0.807 146 E CB 0.066 29.313 29.700 -0.756 0.000 0.761 146 E HN 0.295 nan 8.360 nan 0.000 0.454 147 L N 0.913 122.135 121.223 -0.001 0.000 1.970 147 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 147 L C 2.448 179.298 176.870 -0.033 0.000 1.071 147 L CA 1.945 56.772 54.840 -0.023 0.000 0.751 147 L CB -0.522 41.503 42.059 -0.055 0.000 0.889 147 L HN 0.248 nan 8.230 nan 0.000 0.432 148 D N -0.557 119.876 120.400 0.055 0.000 2.133 148 D HA -0.301 4.339 4.640 -0.001 0.000 0.195 148 D C 1.984 178.404 176.300 0.200 0.000 0.997 148 D CA 1.528 55.587 54.000 0.098 0.000 0.840 148 D CB -0.066 40.849 40.800 0.192 0.000 0.947 148 D HN 0.244 nan 8.370 nan 0.000 0.452 149 F N 0.628 120.716 119.950 0.230 0.000 2.149 149 F HA 0.142 4.669 4.527 -0.001 0.000 0.294 149 F C 2.114 178.069 175.800 0.257 0.000 1.095 149 F CA 0.951 59.182 58.000 0.386 0.000 1.276 149 F CB 0.036 39.305 39.000 0.448 0.000 1.023 149 F HN -0.182 nan 8.300 nan 0.000 0.480 150 K N 0.278 120.912 120.400 0.391 0.000 2.103 150 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 150 K C 2.116 178.856 176.600 0.232 0.000 1.052 150 K CA 1.615 58.112 56.287 0.349 0.000 0.945 150 K CB -0.293 32.460 32.500 0.421 0.000 0.722 150 K HN 0.333 nan 8.250 nan 0.000 0.443 151 I N 1.033 121.612 120.570 0.015 0.000 2.099 151 I HA -0.314 3.855 4.170 -0.001 0.000 0.239 151 I C 2.493 178.525 176.117 -0.141 0.000 1.066 151 I CA 1.392 62.578 61.300 -0.190 0.000 1.324 151 I CB -0.230 37.518 38.000 -0.421 0.000 1.037 151 I HN 0.141 nan 8.210 nan 0.000 0.401 152 R N 0.127 120.500 120.500 -0.211 0.000 2.105 152 R HA -0.240 4.099 4.340 -0.001 0.000 0.239 152 R C 2.264 178.440 176.300 -0.206 0.000 1.135 152 R CA 1.479 57.390 56.100 -0.315 0.000 0.967 152 R CB -0.413 29.487 30.300 -0.666 0.000 0.861 152 R HN 0.503 nan 8.270 nan 0.000 0.442 153 Q N 0.718 120.418 119.800 -0.166 0.000 2.119 153 Q HA -0.211 4.129 4.340 -0.001 0.000 0.201 153 Q C 2.126 178.120 176.000 -0.011 0.000 0.972 153 Q CA 1.397 57.133 55.803 -0.112 0.000 0.847 153 Q CB 0.131 28.806 28.738 -0.106 0.000 0.903 153 Q HN 0.326 nan 8.270 nan 0.000 0.433 154 Q N -0.095 119.732 119.800 0.045 0.000 2.084 154 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 154 Q C 1.976 178.057 176.000 0.136 0.000 0.978 154 Q CA 1.299 57.167 55.803 0.109 0.000 0.844 154 Q CB 0.020 28.865 28.738 0.178 0.000 0.898 154 Q HN 0.435 nan 8.270 nan 0.000 0.426 155 L N -0.707 120.548 121.223 0.053 0.000 2.056 155 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 155 L C 2.331 179.229 176.870 0.048 0.000 1.078 155 L CA 0.577 55.456 54.840 0.065 0.000 0.749 155 L CB -0.379 41.584 42.059 -0.160 0.000 0.901 155 L HN 0.117 nan 8.230 nan 0.000 0.433 156 V N 0.298 120.191 119.914 -0.035 0.000 2.343 156 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 156 V C 1.966 178.094 176.094 0.057 0.000 1.051 156 V CA 2.174 64.476 62.300 0.002 0.000 1.036 156 V CB -0.683 31.127 31.823 -0.022 0.000 0.654 156 V HN 0.495 nan 8.190 nan 0.000 0.451 157 N N -0.179 118.541 118.700 0.034 0.000 2.173 157 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 157 N C 1.604 177.111 175.510 -0.006 0.000 1.025 157 N CA 1.071 54.137 53.050 0.027 0.000 0.852 157 N CB -0.013 38.483 38.487 0.016 0.000 0.998 157 N HN 0.422 nan 8.380 nan 0.000 0.427 158 N N -0.883 117.806 118.700 -0.018 0.000 2.282 158 N HA 0.054 4.793 4.740 -0.001 0.000 0.185 158 N C -0.103 175.121 175.510 -0.476 0.000 1.099 158 N CA 0.580 53.495 53.050 -0.225 0.000 0.878 158 N CB 0.607 38.944 38.487 -0.251 0.000 0.993 158 N HN 0.304 nan 8.380 nan 0.000 0.481 159 Y N -0.896 119.384 120.300 -0.033 0.000 2.610 159 Y HA 0.292 4.841 4.550 -0.001 0.000 0.254 159 Y C 1.287 177.158 175.900 -0.049 0.000 1.110 159 Y CA -0.086 57.988 58.100 -0.044 0.000 1.238 159 Y CB 0.904 39.327 38.460 -0.062 0.000 1.322 159 Y HN -0.034 nan 8.280 nan 0.000 0.547 160 G N 1.256 110.098 108.800 0.070 0.000 2.160 160 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.251 160 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.251 160 G C -0.084 174.825 174.900 0.015 0.000 1.008 160 G CA 0.130 45.257 45.100 0.045 0.000 0.724 160 G HN 0.248 nan 8.290 nan 0.000 0.514 161 L N -0.203 120.994 121.223 -0.043 0.000 2.485 161 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 161 L C 1.450 178.240 176.870 -0.133 0.000 1.207 161 L CA 0.750 55.436 54.840 -0.258 0.000 0.855 161 L CB -0.317 41.444 42.059 -0.495 0.000 1.114 161 L HN 0.594 nan 8.230 nan 0.000 0.485 162 Y N 1.496 121.824 120.300 0.046 0.000 4.604 162 Y HA -0.315 4.234 4.550 -0.001 0.000 0.230 162 Y C 0.416 176.351 175.900 0.058 0.000 1.066 162 Y CA 0.481 58.628 58.100 0.078 0.000 1.990 162 Y CB -1.302 37.260 38.460 0.169 0.000 1.619 162 Y HN 0.515 nan 8.280 nan 0.000 0.649 163 K N 0.466 120.934 120.400 0.113 0.000 2.221 163 K HA 0.664 4.983 4.320 -0.001 0.000 0.243 163 K C 1.058 177.665 176.600 0.012 0.000 0.968 163 K CA 0.130 56.423 56.287 0.011 0.000 0.846 163 K CB 1.372 33.863 32.500 -0.016 0.000 1.141 163 K HN 0.193 nan 8.250 nan 0.000 0.434 164 G N 0.885 109.683 108.800 -0.002 0.000 2.652 164 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.318 164 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.318 164 G C 0.769 175.677 174.900 0.015 0.000 1.295 164 G CA 1.406 46.509 45.100 0.005 0.000 0.999 164 G HN 0.683 nan 8.290 nan 0.000 0.548 165 T N -2.195 112.370 114.554 0.017 0.000 3.107 165 T HA 0.481 4.830 4.350 -0.001 0.000 0.249 165 T C 0.959 175.670 174.700 0.019 0.000 1.096 165 T CA 1.087 63.203 62.100 0.028 0.000 1.012 165 T CB 0.073 68.963 68.868 0.037 0.000 0.977 165 T HN 0.712 nan 8.240 nan 0.000 0.527 166 S N 1.920 117.619 115.700 -0.002 0.000 2.448 166 S HA 0.452 4.922 4.470 -0.001 0.000 0.279 166 S C 0.579 175.135 174.600 -0.073 0.000 1.195 166 S CA -0.740 57.437 58.200 -0.038 0.000 1.051 166 S CB 1.465 64.632 63.200 -0.055 0.000 0.948 166 S HN 0.612 nan 8.310 nan 0.000 0.493 167 K N 2.505 122.832 120.400 -0.122 0.000 3.055 167 K HA 0.097 4.417 4.320 -0.001 0.000 0.190 167 K C -0.928 175.541 176.600 -0.218 0.000 1.786 167 K CA 0.010 56.197 56.287 -0.165 0.000 1.423 167 K CB 0.079 32.364 32.500 -0.359 0.000 2.075 167 K HN 0.487 nan 8.250 nan 0.000 0.629 168 Y N 0.599 120.935 120.300 0.060 0.000 2.316 168 Y HA 0.587 5.136 4.550 -0.001 0.000 0.324 168 Y C 0.906 176.803 175.900 -0.006 0.000 1.267 168 Y CA 0.870 58.994 58.100 0.040 0.000 1.311 168 Y CB 1.719 40.201 38.460 0.037 0.000 1.267 168 Y HN 0.450 nan 8.280 nan 0.000 0.516 169 G N 1.088 109.990 108.800 0.170 0.000 2.359 169 G HA2 0.245 4.204 3.960 -0.001 0.000 0.303 169 G HA3 0.245 4.204 3.960 -0.001 0.000 0.303 169 G C -1.824 173.090 174.900 0.023 0.000 1.293 169 G CA -1.245 43.889 45.100 0.057 0.000 0.964 169 G HN 0.451 nan 8.290 nan 0.000 0.531 170 K N -0.794 119.596 120.400 -0.017 0.000 2.477 170 K HA 0.651 4.970 4.320 -0.001 0.000 0.255 170 K C -0.979 175.583 176.600 -0.062 0.000 0.952 170 K CA -0.851 55.418 56.287 -0.030 0.000 0.826 170 K CB 2.646 35.136 32.500 -0.017 0.000 1.331 170 K HN 0.408 nan 8.250 nan 0.000 0.437 171 I N 3.123 123.650 120.570 -0.071 0.000 2.330 171 I HA 0.280 4.449 4.170 -0.001 0.000 0.289 171 I C -0.702 175.375 176.117 -0.067 0.000 1.001 171 I CA -0.750 60.495 61.300 -0.091 0.000 1.193 171 I CB 0.902 38.828 38.000 -0.122 0.000 1.345 171 I HN 0.310 nan 8.210 nan 0.000 0.461 172 I N 7.643 128.179 120.570 -0.058 0.000 2.377 172 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 172 I C -0.197 175.896 176.117 -0.040 0.000 0.987 172 I CA -0.136 61.139 61.300 -0.042 0.000 1.185 172 I CB 1.426 39.404 38.000 -0.037 0.000 1.341 172 I HN 0.346 nan 8.210 nan 0.000 0.455 173 I N 5.610 126.160 120.570 -0.033 0.000 2.406 173 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 173 I C -0.305 175.806 176.117 -0.010 0.000 0.999 173 I CA -0.825 60.459 61.300 -0.025 0.000 1.124 173 I CB 1.615 39.593 38.000 -0.036 0.000 1.289 173 I HN 0.453 nan 8.210 nan 0.000 0.441 174 N N 7.612 126.313 118.700 0.002 0.000 2.414 174 N HA 0.278 5.017 4.740 -0.001 0.000 0.256 174 N C -1.246 174.270 175.510 0.011 0.000 1.029 174 N CA -0.106 52.947 53.050 0.005 0.000 0.948 174 N CB 1.108 39.601 38.487 0.010 0.000 1.102 174 N HN 0.603 nan 8.380 nan 0.000 0.496 175 L N 4.422 125.650 121.223 0.009 0.000 2.297 175 L HA 0.236 4.575 4.340 -0.001 0.000 0.277 175 L C 0.672 177.549 176.870 0.012 0.000 1.040 175 L CA -0.296 54.551 54.840 0.012 0.000 0.867 175 L CB 0.092 42.158 42.059 0.011 0.000 1.244 175 L HN 0.798 nan 8.230 nan 0.000 0.433 176 K N 2.288 122.697 120.400 0.015 0.000 3.209 176 K HA -0.236 4.084 4.320 -0.001 0.000 0.289 176 K C 0.243 176.849 176.600 0.010 0.000 1.191 176 K CA 1.017 57.312 56.287 0.013 0.000 0.851 176 K CB -0.601 31.907 32.500 0.013 0.000 1.242 176 K HN 0.866 nan 8.250 nan 0.000 0.480 177 D N -1.321 119.083 120.400 0.008 0.000 3.077 177 D HA -0.207 4.432 4.640 -0.001 0.000 0.217 177 D C 0.431 176.733 176.300 0.002 0.000 1.162 177 D CA 1.926 55.929 54.000 0.004 0.000 0.943 177 D CB -0.669 40.133 40.800 0.003 0.000 1.122 177 D HN 0.768 nan 8.370 nan 0.000 0.413 178 E N -0.758 119.444 120.200 0.004 0.000 2.330 178 E HA 0.106 4.455 4.350 -0.001 0.000 0.200 178 E C 0.410 177.012 176.600 0.003 0.000 0.922 178 E CA 0.130 56.532 56.400 0.004 0.000 0.935 178 E CB 0.513 30.216 29.700 0.006 0.000 0.917 178 E HN 0.204 nan 8.360 nan 0.000 0.491 179 N N 1.197 119.899 118.700 0.004 0.000 2.235 179 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 179 N C -1.275 174.236 175.510 0.001 0.000 1.083 179 N CA -0.466 52.586 53.050 0.004 0.000 0.801 179 N CB 2.574 41.065 38.487 0.007 0.000 1.559 179 N HN -0.105 nan 8.380 nan 0.000 0.472 180 K N 1.485 121.885 120.400 -0.001 0.000 2.213 180 K HA 0.380 4.699 4.320 -0.001 0.000 0.270 180 K C -1.135 175.463 176.600 -0.003 0.000 1.002 180 K CA -0.457 55.827 56.287 -0.005 0.000 0.868 180 K CB 0.929 33.423 32.500 -0.009 0.000 1.093 180 K HN 0.237 nan 8.250 nan 0.000 0.454 181 V N 4.758 124.669 119.914 -0.005 0.000 2.294 181 V HA 0.173 4.292 4.120 -0.001 0.000 0.272 181 V C -0.217 175.870 176.094 -0.011 0.000 1.027 181 V CA -0.641 61.657 62.300 -0.003 0.000 0.823 181 V CB 0.832 32.654 31.823 -0.001 0.000 1.030 181 V HN 0.817 nan 8.190 nan 0.000 0.457 182 E N 4.930 125.125 120.200 -0.007 0.000 2.197 182 E HA 0.593 4.943 4.350 -0.001 0.000 0.281 182 E C -1.091 175.504 176.600 -0.009 0.000 0.995 182 E CA -0.479 55.914 56.400 -0.012 0.000 0.808 182 E CB 1.176 30.872 29.700 -0.007 0.000 1.093 182 E HN 0.632 nan 8.360 nan 0.000 0.394 183 I N 3.830 124.388 120.570 -0.019 0.000 2.447 183 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 183 I C -0.427 175.681 176.117 -0.014 0.000 1.023 183 I CA -0.817 60.474 61.300 -0.016 0.000 1.083 183 I CB 1.749 39.731 38.000 -0.030 0.000 1.245 183 I HN 0.506 nan 8.210 nan 0.000 0.434 184 D N 6.363 126.767 120.400 0.006 0.000 2.312 184 D HA 0.192 4.832 4.640 -0.001 0.000 0.252 184 D C 0.796 177.115 176.300 0.032 0.000 1.150 184 D CA -0.039 53.978 54.000 0.028 0.000 0.870 184 D CB 1.631 42.461 40.800 0.050 0.000 1.153 184 D HN 0.504 nan 8.370 nan 0.000 0.457 185 L N 3.124 124.371 121.223 0.040 0.000 2.313 185 L HA 0.050 4.389 4.340 -0.001 0.000 0.214 185 L C 2.401 179.359 176.870 0.146 0.000 1.119 185 L CA 0.548 55.416 54.840 0.046 0.000 0.809 185 L CB 0.006 42.046 42.059 -0.031 0.000 0.933 185 L HN 0.509 nan 8.230 nan 0.000 0.449 186 G N -1.056 107.848 108.800 0.173 0.000 2.509 186 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 186 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 186 G C 0.361 175.333 174.900 0.119 0.000 1.124 186 G CA 0.453 45.674 45.100 0.201 0.000 0.776 186 G HN 0.232 nan 8.290 nan 0.000 0.547 187 D N -1.534 118.906 120.400 0.067 0.000 2.559 187 D HA 0.286 4.925 4.640 -0.001 0.000 0.250 187 D C -0.633 175.627 176.300 -0.068 0.000 1.135 187 D CA -0.737 53.232 54.000 -0.052 0.000 0.955 187 D CB 1.629 42.400 40.800 -0.049 0.000 1.442 187 D HN -0.100 nan 8.370 nan 0.000 0.471 188 K N 1.119 121.402 120.400 -0.194 0.000 2.436 188 K HA 0.103 4.422 4.320 -0.001 0.000 0.275 188 K C 0.039 176.520 176.600 -0.198 0.000 0.999 188 K CA -0.497 55.674 56.287 -0.193 0.000 0.980 188 K CB 0.505 32.674 32.500 -0.552 0.000 0.919 188 K HN 0.321 nan 8.250 nan 0.000 0.484 189 L N 4.119 125.322 121.223 -0.035 0.000 2.559 189 L HA -0.044 4.296 4.340 -0.001 0.000 0.274 189 L C 0.277 177.035 176.870 -0.187 0.000 1.205 189 L CA 0.758 55.575 54.840 -0.038 0.000 0.907 189 L CB 0.381 42.501 42.059 0.101 0.000 1.153 189 L HN 0.664 nan 8.230 nan 0.000 0.490 190 Q N 2.922 122.631 119.800 -0.152 0.000 2.368 190 Q HA -0.141 4.198 4.340 -0.001 0.000 0.331 190 Q C 0.405 176.369 176.000 -0.060 0.000 1.086 190 Q CA 0.340 56.048 55.803 -0.157 0.000 1.031 190 Q CB 0.368 29.081 28.738 -0.041 0.000 1.125 190 Q HN 0.739 nan 8.270 nan 0.000 0.389 191 F N 2.938 122.874 119.950 -0.025 0.000 2.161 191 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 191 F C 1.738 177.568 175.800 0.050 0.000 1.089 191 F CA 1.519 59.525 58.000 0.010 0.000 1.282 191 F CB -0.040 38.948 39.000 -0.020 0.000 1.010 191 F HN 0.666 nan 8.300 nan 0.000 0.485 192 E N -0.609 119.729 120.200 0.231 0.000 2.427 192 E HA -0.053 4.297 4.350 -0.001 0.000 0.196 192 E C 1.904 178.586 176.600 0.138 0.000 1.028 192 E CA 0.388 56.888 56.400 0.168 0.000 0.864 192 E CB -0.177 29.601 29.700 0.130 0.000 0.813 192 E HN 0.333 nan 8.360 nan 0.000 0.514 193 R N -0.224 120.353 120.500 0.127 0.000 2.276 193 R HA 0.194 4.534 4.340 -0.001 0.000 0.196 193 R C 1.742 178.122 176.300 0.133 0.000 0.961 193 R CA 0.422 56.587 56.100 0.108 0.000 1.024 193 R CB 0.015 30.363 30.300 0.080 0.000 0.940 193 R HN 0.231 nan 8.270 nan 0.000 0.480 194 M N -0.084 119.621 119.600 0.175 0.000 2.476 194 M HA -0.002 4.478 4.480 -0.001 0.000 0.262 194 M C 1.989 178.399 176.300 0.184 0.000 1.079 194 M CA 1.252 56.672 55.300 0.201 0.000 1.104 194 M CB -0.077 32.683 32.600 0.268 0.000 1.409 194 M HN 0.266 nan 8.290 nan 0.000 0.467 195 G N 0.014 108.916 108.800 0.170 0.000 2.534 195 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.217 195 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.217 195 G C 0.226 175.211 174.900 0.142 0.000 1.128 195 G CA 0.096 45.295 45.100 0.165 0.000 0.784 195 G HN 0.301 nan 8.290 nan 0.000 0.542 196 D N -0.066 120.406 120.400 0.119 0.000 2.399 196 D HA 0.341 4.981 4.640 -0.001 0.000 0.241 196 D C -0.161 176.194 176.300 0.091 0.000 1.133 196 D CA 0.302 54.358 54.000 0.093 0.000 0.890 196 D CB 2.085 42.931 40.800 0.077 0.000 1.201 196 D HN -0.102 nan 8.370 nan 0.000 0.432 197 V N 3.106 123.065 119.914 0.076 0.000 2.638 197 V HA 0.380 4.499 4.120 -0.001 0.000 0.306 197 V C -0.068 176.057 176.094 0.051 0.000 1.052 197 V CA -0.787 61.555 62.300 0.070 0.000 0.885 197 V CB 1.832 33.703 31.823 0.079 0.000 0.999 197 V HN 0.303 nan 8.190 nan 0.000 0.424 198 L N 3.277 124.528 121.223 0.046 0.000 2.346 198 L HA 0.580 4.919 4.340 -0.001 0.000 0.274 198 L C 0.050 176.941 176.870 0.036 0.000 1.007 198 L CA -0.691 54.171 54.840 0.037 0.000 0.818 198 L CB 1.909 43.988 42.059 0.034 0.000 1.284 198 L HN 0.563 nan 8.230 nan 0.000 0.424 199 N N 0.878 119.597 118.700 0.031 0.000 2.420 199 N HA 0.038 4.777 4.740 -0.001 0.000 0.262 199 N C 0.712 176.241 175.510 0.032 0.000 1.144 199 N CA 0.148 53.215 53.050 0.029 0.000 0.952 199 N CB 1.439 39.941 38.487 0.024 0.000 1.081 199 N HN 0.571 nan 8.380 nan 0.000 0.480 200 S N 3.693 119.412 115.700 0.033 0.000 2.370 200 S HA -0.209 4.260 4.470 -0.001 0.000 0.226 200 S C 2.179 176.800 174.600 0.036 0.000 1.033 200 S CA 2.037 60.261 58.200 0.039 0.000 1.011 200 S CB -0.149 63.070 63.200 0.031 0.000 0.852 200 S HN 0.841 nan 8.310 nan 0.000 0.457 201 K N 1.312 121.728 120.400 0.027 0.000 2.288 201 K HA -0.045 4.275 4.320 -0.001 0.000 0.201 201 K C 1.432 178.047 176.600 0.025 0.000 1.048 201 K CA 1.472 57.773 56.287 0.023 0.000 0.956 201 K CB -0.732 31.779 32.500 0.017 0.000 0.746 201 K HN 0.309 nan 8.250 nan 0.000 0.461 202 D N -0.101 120.314 120.400 0.025 0.000 2.347 202 D HA 0.080 4.719 4.640 -0.001 0.000 0.215 202 D C 0.198 176.515 176.300 0.028 0.000 0.976 202 D CA 0.183 54.198 54.000 0.024 0.000 0.884 202 D CB -0.009 40.804 40.800 0.021 0.000 0.915 202 D HN 0.518 nan 8.370 nan 0.000 0.526 203 I N 2.076 122.667 120.570 0.035 0.000 2.389 203 I HA 0.041 4.211 4.170 -0.001 0.000 0.295 203 I C 1.590 177.733 176.117 0.044 0.000 1.117 203 I CA -0.159 61.164 61.300 0.039 0.000 1.317 203 I CB 0.728 38.758 38.000 0.050 0.000 1.431 203 I HN -0.268 nan 8.210 nan 0.000 0.521 204 R N 4.488 125.012 120.500 0.040 0.000 2.189 204 R HA 0.163 4.502 4.340 -0.001 0.000 0.218 204 R C 0.823 177.166 176.300 0.072 0.000 1.074 204 R CA 0.290 56.419 56.100 0.048 0.000 0.991 204 R CB 0.069 30.392 30.300 0.038 0.000 0.883 204 R HN 0.864 nan 8.270 nan 0.000 0.457 205 G N 0.138 108.983 108.800 0.074 0.000 2.321 205 G HA2 0.336 4.295 3.960 -0.001 0.000 0.298 205 G HA3 0.336 4.295 3.960 -0.001 0.000 0.298 205 G C -1.676 173.276 174.900 0.087 0.000 1.385 205 G CA -0.958 44.209 45.100 0.112 0.000 0.856 205 G HN 0.012 nan 8.290 nan 0.000 0.584 206 I N 0.493 121.130 120.570 0.112 0.000 2.533 206 I HA 0.609 4.778 4.170 -0.001 0.000 0.290 206 I C -0.168 176.037 176.117 0.145 0.000 1.056 206 I CA -0.852 60.476 61.300 0.047 0.000 1.057 206 I CB 2.422 40.380 38.000 -0.070 0.000 1.240 206 I HN 0.453 nan 8.210 nan 0.000 0.423 207 S N 5.360 121.108 115.700 0.080 0.000 2.659 207 S HA 0.658 5.127 4.470 -0.001 0.000 0.312 207 S C -0.799 173.792 174.600 -0.015 0.000 1.114 207 S CA -0.468 57.784 58.200 0.086 0.000 1.063 207 S CB 1.003 64.198 63.200 -0.007 0.000 0.996 207 S HN 0.318 nan 8.310 nan 0.000 0.478 208 V N 4.648 124.535 119.914 -0.046 0.000 2.532 208 V HA 0.621 4.740 4.120 -0.001 0.000 0.295 208 V C 0.008 176.046 176.094 -0.093 0.000 1.041 208 V CA -0.420 61.816 62.300 -0.106 0.000 0.926 208 V CB 1.968 33.679 31.823 -0.186 0.000 0.992 208 V HN 0.919 nan 8.190 nan 0.000 0.457 209 T N 5.552 120.055 114.554 -0.084 0.000 2.965 209 T HA 0.543 4.892 4.350 -0.001 0.000 0.306 209 T C -0.458 174.206 174.700 -0.059 0.000 0.991 209 T CA -0.133 61.929 62.100 -0.064 0.000 1.001 209 T CB 0.779 69.621 68.868 -0.043 0.000 0.984 209 T HN 0.379 nan 8.240 nan 0.000 0.446 210 I N 3.685 124.217 120.570 -0.064 0.000 2.291 210 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 210 I C 0.348 176.461 176.117 -0.006 0.000 1.050 210 I CA -0.716 60.553 61.300 -0.052 0.000 1.245 210 I CB 0.675 38.622 38.000 -0.087 0.000 1.405 210 I HN 0.420 nan 8.210 nan 0.000 0.478 211 N N 7.081 125.801 118.700 0.033 0.000 2.807 211 N HA 0.076 4.816 4.740 -0.001 0.000 0.259 211 N C -0.280 175.285 175.510 0.092 0.000 1.149 211 N CA -0.123 52.962 53.050 0.057 0.000 1.042 211 N CB 0.269 38.796 38.487 0.065 0.000 1.367 211 N HN 0.493 nan 8.380 nan 0.000 0.516 212 Q N 2.162 121.998 119.800 0.059 0.000 2.286 212 Q HA 0.072 4.411 4.340 -0.001 0.000 0.290 212 Q C 0.937 176.987 176.000 0.085 0.000 1.049 212 Q CA 0.085 55.927 55.803 0.066 0.000 0.923 212 Q CB 0.980 29.740 28.738 0.038 0.000 1.183 212 Q HN 0.615 nan 8.270 nan 0.000 0.383 213 I N 0.000 120.640 120.570 0.116 0.000 2.984 213 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 213 I CA 0.000 61.367 61.300 0.111 0.000 1.566 213 I CB 0.000 38.093 38.000 0.155 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494