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 2wnf_1_A DATA FIRST_RESID 61 DATA SEQUENCE PcTcTRcIEE QRVSAWFDER FNRSXQPLLT AKNAHLEEDT YKWWLRLQRE DATA SEQUENCE KQPNNLNDTI RELFQVVPGN VDPLLEKRLV ScRRcAVVGN SGNLKESYYG DATA SEQUENCE PQIDSHDFVL RXNKAPTEGF EADVGSKTTH HFVYPESFRE LAQEVSXILV DATA SEQUENCE PFKTTDLEWV ISATTTGRIS HTYVPVPAKI KVKKEKILIY HPAFIKYVFD DATA SEQUENCE RWLQGHGRYP STGILSVIFS LHIcDEVDLY GFGADSKGNW HHYWEXXXXX DATA SEQUENCE XXXXXXGVHD GDFESNVTTI LASINKIRIF KGR 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 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P C 0.000 177.296 177.300 -0.007 0.000 1.155 61 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 61 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 62 c N 0.276 118.868 118.600 -0.013 0.000 2.649 62 c HA 0.614 5.185 4.570 0.001 0.000 0.377 62 c C 1.675 175.753 174.090 -0.019 0.000 1.321 62 c CA 0.813 57.131 56.329 -0.018 0.000 2.368 62 c CB 0.027 42.522 42.510 -0.025 0.000 2.597 62 c HN 0.768 nan 8.230 nan 0.000 0.678 63 T N -1.302 113.240 114.554 -0.020 0.000 3.145 63 T HA 0.242 4.593 4.350 0.001 0.000 0.255 63 T C 0.511 175.199 174.700 -0.021 0.000 1.039 63 T CA -0.316 61.773 62.100 -0.018 0.000 0.928 63 T CB -1.126 67.733 68.868 -0.015 0.000 1.029 63 T HN 0.851 nan 8.240 nan 0.000 0.554 64 c N 2.011 120.596 118.600 -0.024 0.000 2.553 64 c HA 0.336 4.907 4.570 0.001 0.000 0.345 64 c C 2.460 176.534 174.090 -0.026 0.000 1.369 64 c CA -0.447 55.868 56.329 -0.024 0.000 2.447 64 c CB 0.454 42.949 42.510 -0.025 0.000 2.358 64 c HN 0.513 nan 8.230 nan 0.000 0.676 65 T N 0.587 115.127 114.554 -0.024 0.000 2.665 65 T HA -0.125 4.226 4.350 0.001 0.000 0.268 65 T C 0.863 175.541 174.700 -0.037 0.000 1.035 65 T CA 1.567 63.651 62.100 -0.026 0.000 1.151 65 T CB -0.122 68.733 68.868 -0.023 0.000 0.862 65 T HN 0.634 nan 8.240 nan 0.000 0.438 66 R N -1.271 119.202 120.500 -0.045 0.000 2.888 66 R HA 0.654 4.995 4.340 0.001 0.000 0.264 66 R C -1.495 174.762 176.300 -0.071 0.000 1.045 66 R CA -0.877 55.184 56.100 -0.065 0.000 0.962 66 R CB 1.712 31.962 30.300 -0.083 0.000 1.210 66 R HN 0.095 nan 8.270 nan 0.000 0.479 67 c N 1.170 119.714 118.600 -0.093 0.000 2.396 67 c HA 0.390 4.961 4.570 0.001 0.000 0.321 67 c C 1.960 175.953 174.090 -0.161 0.000 1.233 67 c CA -0.675 55.596 56.329 -0.096 0.000 1.440 67 c CB 0.372 42.841 42.510 -0.068 0.000 2.110 67 c HN 0.902 nan 8.230 nan 0.000 0.473 68 I N 1.407 121.875 120.570 -0.169 0.000 2.264 68 I HA -0.199 3.972 4.170 0.001 0.000 0.248 68 I C 2.335 178.225 176.117 -0.378 0.000 1.111 68 I CA 1.656 62.781 61.300 -0.292 0.000 1.382 68 I CB -0.074 37.822 38.000 -0.173 0.000 1.060 68 I HN 0.808 nan 8.210 nan 0.000 0.418 69 E N 0.441 120.508 120.200 -0.222 0.000 2.265 69 E HA -0.198 4.152 4.350 0.001 0.000 0.196 69 E C 0.892 177.451 176.600 -0.068 0.000 0.996 69 E CA 0.182 56.493 56.400 -0.148 0.000 0.832 69 E CB -0.063 29.660 29.700 0.038 0.000 0.756 69 E HN 0.417 nan 8.360 nan 0.000 0.491 70 E N 1.704 121.838 120.200 -0.109 0.000 2.480 70 E HA -0.085 4.266 4.350 0.001 0.000 0.258 70 E C -0.455 176.139 176.600 -0.011 0.000 0.984 70 E CA 0.027 56.396 56.400 -0.052 0.000 0.930 70 E CB 0.456 30.108 29.700 -0.080 0.000 0.936 70 E HN 0.097 nan 8.360 nan 0.000 0.466 71 Q N 2.743 122.577 119.800 0.057 0.000 2.317 71 Q HA 0.257 4.597 4.340 0.001 0.000 0.229 71 Q C -0.031 176.006 176.000 0.061 0.000 0.984 71 Q CA -0.394 55.469 55.803 0.100 0.000 0.911 71 Q CB 0.917 29.718 28.738 0.105 0.000 1.217 71 Q HN 0.585 nan 8.270 nan 0.000 0.501 72 R N -0.862 119.686 120.500 0.079 0.000 3.951 72 R HA -0.218 4.123 4.340 0.001 0.000 0.352 72 R C 0.582 176.902 176.300 0.034 0.000 1.178 72 R CA 0.361 56.493 56.100 0.054 0.000 0.949 72 R CB -2.547 27.775 30.300 0.037 0.000 1.452 72 R HN 0.422 nan 8.270 nan 0.000 0.540 73 V N -0.934 118.996 119.914 0.026 0.000 2.426 73 V HA 0.031 4.152 4.120 0.001 0.000 0.242 73 V C 0.983 177.097 176.094 0.032 0.000 1.036 73 V CA 1.685 63.982 62.300 -0.004 0.000 1.044 73 V CB 0.736 32.516 31.823 -0.072 0.000 0.688 73 V HN 0.345 nan 8.190 nan 0.000 0.462 74 S N -0.961 114.795 115.700 0.092 0.000 2.672 74 S HA 0.645 5.115 4.470 0.001 0.000 0.291 74 S C 0.560 175.304 174.600 0.240 0.000 1.145 74 S CA -0.045 58.258 58.200 0.172 0.000 1.013 74 S CB 1.747 65.086 63.200 0.231 0.000 1.017 74 S HN 0.366 nan 8.310 nan 0.000 0.487 75 A N 4.239 127.171 122.820 0.187 0.000 2.015 75 A HA 0.047 4.368 4.320 0.001 0.000 0.219 75 A C 1.587 179.284 177.584 0.189 0.000 1.163 75 A CA 0.980 53.113 52.037 0.160 0.000 0.646 75 A CB -0.860 18.203 19.000 0.104 0.000 0.806 75 A HN 1.028 nan 8.150 nan 0.000 0.448 76 W N -0.419 120.914 121.300 0.055 0.000 2.358 76 W HA -0.218 4.442 4.660 0.000 0.000 0.303 76 W C 1.770 178.309 176.519 0.033 0.000 1.208 76 W CA 1.930 59.292 57.345 0.029 0.000 1.274 76 W CB -0.362 29.125 29.460 0.045 0.000 1.138 76 W HN 0.349 nan 8.180 nan 0.000 0.515 77 F N 1.719 121.867 119.950 0.330 0.000 2.113 77 F HA -0.201 4.326 4.527 0.000 0.000 0.297 77 F C 2.034 177.831 175.800 -0.004 0.000 1.103 77 F CA 2.406 60.508 58.000 0.170 0.000 1.248 77 F CB -0.664 38.518 39.000 0.303 0.000 0.999 77 F HN -0.235 nan 8.300 nan 0.000 0.475 78 D N 0.216 120.719 120.400 0.171 0.000 2.178 78 D HA -0.208 4.433 4.640 0.001 0.000 0.201 78 D C 2.093 178.330 176.300 -0.105 0.000 0.980 78 D CA 1.362 55.408 54.000 0.076 0.000 0.842 78 D CB -0.469 40.415 40.800 0.140 0.000 0.948 78 D HN 0.539 nan 8.370 nan 0.000 0.472 79 E N 0.352 120.436 120.200 -0.193 0.000 2.110 79 E HA -0.149 4.202 4.350 0.001 0.000 0.193 79 E C 1.892 178.229 176.600 -0.438 0.000 0.988 79 E CA 0.810 57.047 56.400 -0.272 0.000 0.804 79 E CB 0.256 29.780 29.700 -0.293 0.000 0.745 79 E HN 0.169 nan 8.360 nan 0.000 0.458 80 R N -0.811 119.252 120.500 -0.728 0.000 2.105 80 R HA 0.081 4.422 4.340 0.001 0.000 0.214 80 R C 0.443 176.292 176.300 -0.751 0.000 1.091 80 R CA -0.007 55.406 56.100 -1.145 0.000 1.007 80 R CB -0.080 28.881 30.300 -2.232 0.000 0.912 80 R HN 0.048 nan 8.270 nan 0.000 0.450 81 F N 2.496 122.045 119.950 -0.670 0.000 2.495 81 F HA 0.117 4.644 4.527 0.000 0.000 0.365 81 F C -0.033 175.769 175.800 0.003 0.000 1.090 81 F CA -0.423 57.496 58.000 -0.134 0.000 1.235 81 F CB 0.455 39.098 39.000 -0.595 0.000 1.119 81 F HN -0.116 nan 8.300 nan 0.000 0.562 82 N N 5.702 124.213 118.700 -0.315 0.000 2.524 82 N HA 0.165 4.906 4.740 0.001 0.000 0.261 82 N C 0.632 175.846 175.510 -0.493 0.000 0.998 82 N CA -0.709 52.140 53.050 -0.335 0.000 0.915 82 N CB 0.868 39.188 38.487 -0.279 0.000 1.187 82 N HN 0.798 nan 8.380 nan 0.000 0.507 83 R N 1.546 121.813 120.500 -0.387 0.000 2.237 83 R HA -0.015 4.326 4.340 0.001 0.000 0.219 83 R C 0.704 176.933 176.300 -0.118 0.000 1.080 83 R CA 0.561 56.517 56.100 -0.240 0.000 0.995 83 R CB -0.276 30.053 30.300 0.049 0.000 0.875 83 R HN 0.485 nan 8.270 nan 0.000 0.462 87 P HA 0.029 nan 4.420 nan 0.000 0.240 87 P C -0.058 177.014 177.300 -0.380 0.000 1.190 87 P CA 0.545 63.030 63.100 -1.025 0.000 0.781 87 P CB 0.898 31.629 31.700 -1.614 0.000 0.931 88 L N -0.041 121.119 121.223 -0.105 0.000 2.346 88 L HA 0.389 4.729 4.340 0.001 0.000 0.274 88 L C 0.079 177.048 176.870 0.165 0.000 1.007 88 L CA -1.465 53.423 54.840 0.079 0.000 0.818 88 L CB 2.004 44.112 42.059 0.082 0.000 1.284 88 L HN -0.206 nan 8.230 nan 0.000 0.424 89 L N 2.569 123.878 121.223 0.144 0.000 2.416 89 L HA 0.426 4.767 4.340 0.001 0.000 0.272 89 L C 0.342 177.309 176.870 0.162 0.000 1.161 89 L CA 0.691 55.586 54.840 0.091 0.000 0.845 89 L CB 1.091 43.166 42.059 0.027 0.000 1.119 89 L HN 0.806 nan 8.230 nan 0.000 0.464 90 T N 1.062 115.658 114.554 0.070 0.000 2.865 90 T HA 0.661 5.012 4.350 0.001 0.000 0.294 90 T C 0.752 175.373 174.700 -0.133 0.000 1.119 90 T CA -0.291 61.679 62.100 -0.217 0.000 1.007 90 T CB 1.289 70.073 68.868 -0.140 0.000 1.225 90 T HN 0.603 nan 8.240 nan 0.000 0.515 91 A N 0.576 123.189 122.820 -0.344 0.000 1.972 91 A HA 0.001 4.322 4.320 0.001 0.000 0.219 91 A C 2.153 179.749 177.584 0.020 0.000 1.169 91 A CA 1.702 53.719 52.037 -0.033 0.000 0.635 91 A CB -0.795 18.160 19.000 -0.075 0.000 0.810 91 A HN 0.870 nan 8.150 nan 0.000 0.446 92 K N -0.062 120.325 120.400 -0.022 0.000 2.296 92 K HA -0.116 4.205 4.320 0.001 0.000 0.200 92 K C 0.799 177.429 176.600 0.049 0.000 1.048 92 K CA 1.296 57.588 56.287 0.008 0.000 0.966 92 K CB -0.050 32.440 32.500 -0.016 0.000 0.754 92 K HN 0.676 nan 8.250 nan 0.000 0.466 93 N N -0.959 117.791 118.700 0.083 0.000 2.200 93 N HA 0.071 4.812 4.740 0.001 0.000 0.224 93 N C 0.652 176.308 175.510 0.243 0.000 1.179 93 N CA 0.139 53.282 53.050 0.154 0.000 0.877 93 N CB 0.692 39.278 38.487 0.164 0.000 1.072 93 N HN 0.019 nan 8.380 nan 0.000 0.519 94 A N -0.517 122.397 122.820 0.157 0.000 2.206 94 A HA 0.005 4.326 4.320 0.001 0.000 0.211 94 A C 0.295 177.911 177.584 0.053 0.000 1.158 94 A CA 0.172 52.258 52.037 0.081 0.000 0.761 94 A CB -0.893 18.161 19.000 0.090 0.000 0.801 94 A HN 0.518 nan 8.150 nan 0.000 0.473 95 H N 0.113 119.207 119.070 0.040 0.000 2.819 95 H HA 0.481 5.038 4.556 0.001 0.000 0.303 95 H C -0.285 175.060 175.328 0.028 0.000 1.058 95 H CA 0.054 56.104 56.048 0.004 0.000 1.471 95 H CB 0.241 30.001 29.762 -0.003 0.000 1.480 95 H HN 0.236 nan 8.280 nan 0.000 0.517 96 L N 4.206 125.335 121.223 -0.157 0.000 2.334 96 L HA 0.199 4.539 4.340 0.001 0.000 0.277 96 L C 0.523 177.426 176.870 0.055 0.000 1.075 96 L CA -0.937 53.896 54.840 -0.012 0.000 0.804 96 L CB 0.986 43.029 42.059 -0.026 0.000 1.174 96 L HN 0.601 nan 8.230 nan 0.000 0.438 97 E N 1.472 121.735 120.200 0.105 0.000 2.418 97 E HA -0.092 4.259 4.350 0.001 0.000 0.261 97 E C 0.617 177.308 176.600 0.153 0.000 1.070 97 E CA 0.068 56.539 56.400 0.119 0.000 0.931 97 E CB 0.858 30.612 29.700 0.091 0.000 0.954 97 E HN 0.473 nan 8.360 nan 0.000 0.439 98 E N 1.863 122.156 120.200 0.155 0.000 2.085 98 E HA -0.223 4.128 4.350 0.001 0.000 0.194 98 E C 1.244 177.976 176.600 0.219 0.000 0.994 98 E CA 2.010 58.530 56.400 0.199 0.000 0.801 98 E CB 0.013 29.806 29.700 0.155 0.000 0.743 98 E HN 0.566 nan 8.360 nan 0.000 0.453 99 D N -1.063 119.436 120.400 0.166 0.000 2.117 99 D HA -0.157 4.483 4.640 0.001 0.000 0.197 99 D C 1.725 178.162 176.300 0.227 0.000 0.987 99 D CA 1.858 55.958 54.000 0.167 0.000 0.829 99 D CB -1.027 39.839 40.800 0.111 0.000 0.961 99 D HN 0.171 nan 8.370 nan 0.000 0.460 100 T N -0.502 114.180 114.554 0.213 0.000 2.746 100 T HA -0.171 4.179 4.350 0.001 0.000 0.267 100 T C 1.588 176.544 174.700 0.427 0.000 1.039 100 T CA 1.191 63.454 62.100 0.273 0.000 1.142 100 T CB -0.656 68.319 68.868 0.178 0.000 0.866 100 T HN 0.211 nan 8.240 nan 0.000 0.444 101 Y N 2.159 122.591 120.300 0.220 0.000 2.181 101 Y HA -0.073 4.478 4.550 0.001 0.000 0.288 101 Y C 2.185 178.267 175.900 0.303 0.000 1.146 101 Y CA 1.153 59.402 58.100 0.250 0.000 1.164 101 Y CB -0.232 38.309 38.460 0.135 0.000 0.982 101 Y HN 0.065 nan 8.280 nan 0.000 0.515 102 K N -1.312 119.185 120.400 0.162 0.000 2.097 102 K HA -0.229 4.091 4.320 0.001 0.000 0.205 102 K C 1.977 178.620 176.600 0.072 0.000 1.050 102 K CA 1.566 57.859 56.287 0.011 0.000 0.938 102 K CB -0.705 31.847 32.500 0.086 0.000 0.718 102 K HN 0.493 nan 8.250 nan 0.000 0.442 103 W N 0.591 121.917 121.300 0.042 0.000 2.358 103 W HA -0.238 4.423 4.660 0.003 0.000 0.303 103 W C 1.877 178.419 176.519 0.038 0.000 1.208 103 W CA 1.221 58.590 57.345 0.039 0.000 1.274 103 W CB -0.368 29.145 29.460 0.089 0.000 1.138 103 W HN 0.200 nan 8.180 nan 0.000 0.515 104 W N 0.667 122.001 121.300 0.058 0.000 2.388 104 W HA -0.128 4.533 4.660 0.001 0.000 0.294 104 W C 2.058 178.382 176.519 -0.325 0.000 1.212 104 W CA 2.240 59.493 57.345 -0.154 0.000 1.271 104 W CB -0.670 28.880 29.460 0.149 0.000 1.126 104 W HN -0.171 nan 8.180 nan 0.000 0.535 105 L N 0.610 121.662 121.223 -0.284 0.000 2.131 105 L HA -0.188 4.153 4.340 0.001 0.000 0.210 105 L C 2.473 179.065 176.870 -0.463 0.000 1.092 105 L CA 1.024 55.577 54.840 -0.477 0.000 0.759 105 L CB -0.757 41.038 42.059 -0.440 0.000 0.903 105 L HN -0.155 nan 8.230 nan 0.000 0.435 106 R N 0.165 120.412 120.500 -0.422 0.000 2.316 106 R HA 0.011 4.351 4.340 0.001 0.000 0.202 106 R C 2.038 178.037 176.300 -0.501 0.000 1.029 106 R CA 0.597 56.459 56.100 -0.398 0.000 1.018 106 R CB -0.521 29.588 30.300 -0.318 0.000 0.888 106 R HN 0.431 nan 8.270 nan 0.000 0.471 107 L N 0.106 120.914 121.223 -0.692 0.000 2.017 107 L HA -0.179 4.162 4.340 0.001 0.000 0.208 107 L C 1.669 178.227 176.870 -0.520 0.000 1.073 107 L CA 1.637 56.042 54.840 -0.725 0.000 0.745 107 L CB -0.257 41.187 42.059 -1.026 0.000 0.894 107 L HN 0.187 nan 8.230 nan 0.000 0.432 108 Q N -1.012 118.489 119.800 -0.498 0.000 2.164 108 Q HA 0.179 4.520 4.340 0.001 0.000 0.226 108 Q C -0.314 175.515 176.000 -0.284 0.000 0.813 108 Q CA -0.284 55.302 55.803 -0.362 0.000 0.978 108 Q CB 1.138 29.677 28.738 -0.332 0.000 1.149 108 Q HN 0.203 nan 8.270 nan 0.000 0.489 109 R N 1.835 122.155 120.500 -0.301 0.000 3.336 109 R HA -0.156 4.185 4.340 0.001 0.000 0.260 109 R C -1.013 175.185 176.300 -0.170 0.000 1.032 109 R CA 0.535 56.502 56.100 -0.222 0.000 0.693 109 R CB -1.850 28.337 30.300 -0.187 0.000 1.134 109 R HN 0.332 nan 8.270 nan 0.000 0.433 110 E N 1.526 121.619 120.200 -0.177 0.000 2.414 110 E HA 0.010 4.360 4.350 0.001 0.000 0.263 110 E C -0.087 176.461 176.600 -0.086 0.000 1.000 110 E CA 0.123 56.455 56.400 -0.112 0.000 0.914 110 E CB 0.595 30.231 29.700 -0.106 0.000 0.948 110 E HN 0.133 nan 8.360 nan 0.000 0.444 111 K N 2.553 122.919 120.400 -0.055 0.000 2.322 111 K HA 0.012 4.333 4.320 0.001 0.000 0.283 111 K C 0.063 176.651 176.600 -0.021 0.000 1.042 111 K CA -0.104 56.160 56.287 -0.039 0.000 0.958 111 K CB 0.626 33.109 32.500 -0.029 0.000 0.984 111 K HN 0.514 nan 8.250 nan 0.000 0.473 112 Q N 1.090 120.882 119.800 -0.013 0.000 2.437 112 Q HA -0.153 4.188 4.340 0.001 0.000 0.354 112 Q C -2.022 173.990 176.000 0.020 0.000 1.402 112 Q CA -0.461 55.346 55.803 0.007 0.000 1.020 112 Q CB -0.807 27.936 28.738 0.008 0.000 1.220 112 Q HN 0.414 nan 8.270 nan 0.000 0.368 113 P HA 0.050 nan 4.420 nan 0.000 0.269 113 P C -0.271 177.076 177.300 0.077 0.000 1.215 113 P CA -0.053 63.076 63.100 0.049 0.000 0.780 113 P CB 0.560 32.293 31.700 0.055 0.000 0.898 114 N N 1.698 120.444 118.700 0.076 0.000 2.416 114 N HA -0.029 4.712 4.740 0.001 0.000 0.246 114 N C 0.683 176.252 175.510 0.098 0.000 1.260 114 N CA 0.093 53.187 53.050 0.073 0.000 0.897 114 N CB -0.123 38.398 38.487 0.056 0.000 1.110 114 N HN 0.487 nan 8.380 nan 0.000 0.439 115 N N 1.520 120.263 118.700 0.072 0.000 2.294 115 N HA -0.149 4.592 4.740 0.001 0.000 0.263 115 N C 0.997 176.525 175.510 0.031 0.000 1.281 115 N CA -0.137 52.944 53.050 0.053 0.000 0.846 115 N CB 0.479 38.981 38.487 0.025 0.000 1.061 115 N HN 0.415 nan 8.380 nan 0.000 0.478 116 L N 5.411 126.631 121.223 -0.006 0.000 2.093 116 L HA -0.088 4.253 4.340 0.001 0.000 0.208 116 L C 1.766 178.579 176.870 -0.094 0.000 1.085 116 L CA 1.545 56.367 54.840 -0.030 0.000 0.755 116 L CB -0.599 41.380 42.059 -0.134 0.000 0.904 116 L HN 0.591 nan 8.230 nan 0.000 0.435 117 N N -0.081 118.544 118.700 -0.126 0.000 2.142 117 N HA -0.173 4.568 4.740 0.001 0.000 0.186 117 N C 1.417 176.908 175.510 -0.032 0.000 1.023 117 N CA 1.550 54.553 53.050 -0.079 0.000 0.852 117 N CB -0.437 38.025 38.487 -0.041 0.000 0.998 117 N HN 0.397 nan 8.380 nan 0.000 0.424 118 D N 0.425 120.814 120.400 -0.019 0.000 2.117 118 D HA -0.071 4.570 4.640 0.001 0.000 0.197 118 D C 1.738 178.026 176.300 -0.020 0.000 0.987 118 D CA 1.090 55.086 54.000 -0.007 0.000 0.829 118 D CB -0.499 40.304 40.800 0.005 0.000 0.961 118 D HN 0.220 nan 8.370 nan 0.000 0.460 119 T N 0.812 115.353 114.554 -0.023 0.000 2.746 119 T HA -0.061 4.289 4.350 0.001 0.000 0.267 119 T C 2.212 176.853 174.700 -0.099 0.000 1.039 119 T CA 0.590 62.671 62.100 -0.032 0.000 1.142 119 T CB -0.159 68.713 68.868 0.007 0.000 0.866 119 T HN 0.153 nan 8.240 nan 0.000 0.444 120 I N 0.485 120.976 120.570 -0.131 0.000 2.315 120 I HA -0.109 4.062 4.170 0.001 0.000 0.248 120 I C 2.793 178.792 176.117 -0.197 0.000 1.117 120 I CA 0.998 62.144 61.300 -0.257 0.000 1.404 120 I CB -0.316 37.559 38.000 -0.209 0.000 1.071 120 I HN 0.115 nan 8.210 nan 0.000 0.419 121 R N 1.287 121.757 120.500 -0.050 0.000 2.083 121 R HA -0.216 4.125 4.340 0.001 0.000 0.237 121 R C 2.126 178.425 176.300 -0.001 0.000 1.137 121 R CA 1.892 58.005 56.100 0.022 0.000 0.951 121 R CB -0.125 30.193 30.300 0.029 0.000 0.851 121 R HN 0.379 nan 8.270 nan 0.000 0.434 122 E N 0.322 120.501 120.200 -0.036 0.000 2.110 122 E HA -0.220 4.130 4.350 0.001 0.000 0.193 122 E C 1.986 178.546 176.600 -0.066 0.000 0.988 122 E CA 1.184 57.564 56.400 -0.034 0.000 0.804 122 E CB -0.166 29.514 29.700 -0.034 0.000 0.745 122 E HN 0.216 nan 8.360 nan 0.000 0.458 123 L N 0.221 121.348 121.223 -0.160 0.000 2.042 123 L HA -0.171 4.170 4.340 0.001 0.000 0.210 123 L C 1.560 178.333 176.870 -0.161 0.000 1.076 123 L CA 1.696 56.386 54.840 -0.249 0.000 0.749 123 L CB -0.240 41.539 42.059 -0.467 0.000 0.893 123 L HN 0.021 nan 8.230 nan 0.000 0.432 124 F N -0.434 119.510 119.950 -0.009 0.000 2.804 124 F HA 0.123 4.651 4.527 0.001 0.000 0.303 124 F C 2.135 177.929 175.800 -0.010 0.000 1.154 124 F CA 0.146 58.140 58.000 -0.010 0.000 1.401 124 F CB -0.864 38.131 39.000 -0.009 0.000 1.106 124 F HN 0.284 nan 8.300 nan 0.000 0.568 125 Q N -0.964 118.911 119.800 0.125 0.000 2.432 125 Q HA 0.009 4.349 4.340 0.001 0.000 0.205 125 Q C 1.776 177.806 176.000 0.050 0.000 0.945 125 Q CA 0.691 56.536 55.803 0.070 0.000 0.924 125 Q CB 0.377 29.135 28.738 0.034 0.000 1.016 125 Q HN 0.316 nan 8.270 nan 0.000 0.503 126 V N -0.509 119.435 119.914 0.051 0.000 2.854 126 V HA 0.053 4.174 4.120 0.001 0.000 0.236 126 V C 0.801 176.922 176.094 0.044 0.000 1.157 126 V CA 0.365 62.676 62.300 0.018 0.000 1.187 126 V CB 0.817 32.625 31.823 -0.024 0.000 0.949 126 V HN 0.175 nan 8.190 nan 0.000 0.488 127 V N -2.016 117.956 119.914 0.096 0.000 3.093 127 V HA 0.648 4.769 4.120 0.001 0.000 0.320 127 V C -2.871 173.345 176.094 0.204 0.000 1.093 127 V CA -2.722 59.654 62.300 0.127 0.000 1.016 127 V CB 0.956 32.854 31.823 0.125 0.000 1.096 127 V HN 0.180 nan 8.190 nan 0.000 0.452 128 P HA 0.301 nan 4.420 nan 0.000 0.271 128 P C 0.582 177.814 177.300 -0.113 0.000 1.220 128 P CA 0.377 63.493 63.100 0.028 0.000 0.768 128 P CB 0.968 32.670 31.700 0.004 0.000 0.848 129 G N 2.057 110.654 108.800 -0.338 0.000 3.088 129 G HA2 -0.039 3.922 3.960 0.001 0.000 0.217 129 G HA3 -0.039 3.922 3.960 0.001 0.000 0.217 129 G C 0.728 175.248 174.900 -0.634 0.000 1.159 129 G CA 0.128 44.618 45.100 -1.017 0.000 0.760 129 G HN 0.426 nan 8.290 nan 0.000 0.550 130 N N 0.469 118.974 118.700 -0.325 0.000 2.536 130 N HA 0.099 4.839 4.740 0.001 0.000 0.286 130 N C 0.246 175.682 175.510 -0.122 0.000 1.577 130 N CA -0.438 52.492 53.050 -0.200 0.000 0.883 130 N CB 0.778 39.185 38.487 -0.133 0.000 1.390 130 N HN 0.066 nan 8.380 nan 0.000 0.491 131 V N -1.234 118.609 119.914 -0.118 0.000 2.872 131 V HA 0.242 4.363 4.120 0.001 0.000 0.307 131 V C 0.489 176.564 176.094 -0.032 0.000 1.072 131 V CA -0.667 61.607 62.300 -0.044 0.000 1.148 131 V CB 0.650 32.468 31.823 -0.008 0.000 0.954 131 V HN 0.303 nan 8.190 nan 0.000 0.490 132 D N 4.579 124.975 120.400 -0.006 0.000 2.417 132 D HA 0.284 4.925 4.640 0.001 0.000 0.250 132 D C -1.706 174.591 176.300 -0.005 0.000 1.166 132 D CA -1.233 52.765 54.000 -0.003 0.000 0.881 132 D CB 1.540 42.349 40.800 0.014 0.000 1.164 132 D HN 0.490 nan 8.370 nan 0.000 0.467 133 P HA -0.025 nan 4.420 nan 0.000 0.226 133 P C 0.452 177.696 177.300 -0.092 0.000 1.153 133 P CA 0.866 63.937 63.100 -0.048 0.000 0.777 133 P CB 0.208 31.876 31.700 -0.054 0.000 0.794 134 L N -1.097 120.092 121.223 -0.057 0.000 2.872 134 L HA 0.249 4.589 4.340 0.001 0.000 0.245 134 L C 0.302 177.179 176.870 0.011 0.000 1.211 134 L CA -0.239 54.563 54.840 -0.062 0.000 1.013 134 L CB -0.486 41.553 42.059 -0.033 0.000 1.326 134 L HN -0.131 nan 8.230 nan 0.000 0.525 135 L N 0.475 121.727 121.223 0.049 0.000 3.634 135 L HA -0.279 4.062 4.340 0.001 0.000 0.423 135 L C 0.187 177.149 176.870 0.153 0.000 1.253 135 L CA 0.115 55.041 54.840 0.143 0.000 0.885 135 L CB -1.385 40.827 42.059 0.255 0.000 1.789 135 L HN 0.465 nan 8.230 nan 0.000 0.904 136 E N -1.815 118.435 120.200 0.083 0.000 2.868 136 E HA -0.257 4.094 4.350 0.001 0.000 0.278 136 E C 1.370 177.999 176.600 0.048 0.000 1.009 136 E CA 1.376 57.816 56.400 0.066 0.000 0.856 136 E CB -0.941 28.808 29.700 0.081 0.000 1.428 136 E HN 0.742 nan 8.360 nan 0.000 0.423 137 K N 1.151 121.567 120.400 0.028 0.000 2.218 137 K HA -0.186 4.135 4.320 0.001 0.000 0.205 137 K C 2.107 178.704 176.600 -0.004 0.000 1.046 137 K CA 1.715 57.995 56.287 -0.011 0.000 0.933 137 K CB -0.050 32.441 32.500 -0.015 0.000 0.728 137 K HN 0.396 nan 8.250 nan 0.000 0.454 138 R N 0.422 120.927 120.500 0.008 0.000 2.249 138 R HA -0.125 4.216 4.340 0.001 0.000 0.230 138 R C 1.527 177.831 176.300 0.007 0.000 1.121 138 R CA 1.130 57.234 56.100 0.007 0.000 0.997 138 R CB -0.408 29.898 30.300 0.010 0.000 0.867 138 R HN 0.246 nan 8.270 nan 0.000 0.465 139 L N 1.696 122.925 121.223 0.010 0.000 2.592 139 L HA 0.210 4.550 4.340 0.001 0.000 0.227 139 L C 0.474 177.346 176.870 0.004 0.000 1.127 139 L CA -0.382 54.465 54.840 0.011 0.000 0.884 139 L CB 0.669 42.742 42.059 0.022 0.000 1.065 139 L HN 0.067 nan 8.230 nan 0.000 0.457 140 V N -4.504 115.405 119.914 -0.008 0.000 2.914 140 V HA 0.495 4.616 4.120 0.001 0.000 0.314 140 V C 0.755 176.835 176.094 -0.023 0.000 1.084 140 V CA -0.145 62.144 62.300 -0.020 0.000 0.963 140 V CB 1.821 33.620 31.823 -0.040 0.000 1.025 140 V HN 0.103 nan 8.190 nan 0.000 0.432 141 S N 0.114 115.801 115.700 -0.022 0.000 2.511 141 S HA 0.210 4.681 4.470 0.001 0.000 0.214 141 S C 0.506 175.090 174.600 -0.028 0.000 0.997 141 S CA 0.453 58.641 58.200 -0.020 0.000 0.908 141 S CB 0.114 63.306 63.200 -0.014 0.000 0.803 141 S HN 1.562 nan 8.310 nan 0.000 0.504 142 c N 2.545 121.122 118.600 -0.037 0.000 3.171 142 c HA 0.581 5.152 4.570 0.001 0.000 0.336 142 c C -0.511 173.542 174.090 -0.062 0.000 1.035 142 c CA -0.663 55.641 56.329 -0.041 0.000 1.361 142 c CB -0.138 42.354 42.510 -0.031 0.000 1.804 142 c HN 0.624 nan 8.230 nan 0.000 0.535 143 R N 4.626 125.073 120.500 -0.089 0.000 2.207 143 R HA 0.591 4.932 4.340 0.001 0.000 0.334 143 R C -0.323 175.919 176.300 -0.096 0.000 1.013 143 R CA -0.295 55.711 56.100 -0.156 0.000 0.858 143 R CB 0.497 30.636 30.300 -0.269 0.000 1.094 143 R HN 0.757 nan 8.270 nan 0.000 0.457 144 R N 3.579 124.055 120.500 -0.040 0.000 2.346 144 R HA 0.395 4.736 4.340 0.001 0.000 0.311 144 R C -0.965 175.457 176.300 0.202 0.000 0.983 144 R CA -0.563 55.591 56.100 0.091 0.000 0.880 144 R CB 1.777 32.126 30.300 0.081 0.000 1.100 144 R HN 0.536 nan 8.270 nan 0.000 0.453 145 c N 2.331 121.081 118.600 0.250 0.000 2.455 145 c HA 0.681 5.252 4.570 0.001 0.000 0.320 145 c C 0.010 174.124 174.090 0.040 0.000 1.226 145 c CA -0.405 56.054 56.329 0.216 0.000 1.569 145 c CB 1.338 43.964 42.510 0.193 0.000 2.200 145 c HN 0.869 nan 8.230 nan 0.000 0.491 146 A N 3.732 126.461 122.820 -0.151 0.000 2.288 146 A HA 0.726 5.047 4.320 0.001 0.000 0.320 146 A C -0.722 176.925 177.584 0.105 0.000 1.217 146 A CA -0.247 51.655 52.037 -0.224 0.000 0.840 146 A CB 0.603 19.308 19.000 -0.492 0.000 1.179 146 A HN 0.726 nan 8.150 nan 0.000 0.504 147 V N 3.595 123.635 119.914 0.210 0.000 2.370 147 V HA 0.374 4.495 4.120 0.001 0.000 0.283 147 V C -0.324 176.024 176.094 0.423 0.000 1.023 147 V CA -0.430 62.054 62.300 0.308 0.000 0.857 147 V CB 1.354 33.342 31.823 0.276 0.000 0.985 147 V HN 0.598 nan 8.190 nan 0.000 0.443 148 V N 4.862 124.987 119.914 0.351 0.000 2.334 148 V HA 0.630 4.751 4.120 0.001 0.000 0.281 148 V C 0.893 177.131 176.094 0.240 0.000 1.016 148 V CA -0.212 62.276 62.300 0.313 0.000 0.832 148 V CB 1.121 33.029 31.823 0.142 0.000 0.999 148 V HN 0.919 nan 8.190 nan 0.000 0.439 149 G N 2.870 111.779 108.800 0.182 0.000 2.535 149 G HA2 0.194 4.155 3.960 0.001 0.000 0.282 149 G HA3 0.194 4.155 3.960 0.001 0.000 0.282 149 G C 0.449 175.394 174.900 0.074 0.000 1.350 149 G CA -0.417 44.583 45.100 -0.167 0.000 1.039 149 G HN 0.605 nan 8.290 nan 0.000 0.509 150 N N -0.853 117.867 118.700 0.034 0.000 2.205 150 N HA 0.087 4.828 4.740 0.001 0.000 0.201 150 N C 0.753 176.385 175.510 0.204 0.000 1.128 150 N CA -0.149 53.022 53.050 0.201 0.000 0.867 150 N CB 0.744 39.216 38.487 -0.024 0.000 0.996 150 N HN 0.323 nan 8.380 nan 0.000 0.503 151 S N -0.378 115.403 115.700 0.135 0.000 2.568 151 S HA 0.200 4.671 4.470 0.001 0.000 0.282 151 S C 1.584 176.192 174.600 0.014 0.000 1.338 151 S CA -0.190 58.023 58.200 0.022 0.000 1.045 151 S CB 0.711 63.887 63.200 -0.040 0.000 0.873 151 S HN 0.389 nan 8.310 nan 0.000 0.516 152 G N 3.187 111.809 108.800 -0.297 0.000 2.625 152 G HA2 -0.179 3.781 3.960 0.001 0.000 0.214 152 G HA3 -0.179 3.781 3.960 0.001 0.000 0.214 152 G C 1.157 175.954 174.900 -0.171 0.000 1.132 152 G CA 0.628 45.512 45.100 -0.360 0.000 0.782 152 G HN 0.907 nan 8.290 nan 0.000 0.538 153 N N 0.676 119.288 118.700 -0.147 0.000 2.519 153 N HA -0.073 4.668 4.740 0.001 0.000 0.186 153 N C 1.718 177.223 175.510 -0.008 0.000 1.062 153 N CA 0.685 53.703 53.050 -0.053 0.000 0.910 153 N CB -0.436 38.024 38.487 -0.044 0.000 0.958 153 N HN 0.373 nan 8.380 nan 0.000 0.445 154 L N -0.720 120.509 121.223 0.010 0.000 2.395 154 L HA 0.064 4.405 4.340 0.001 0.000 0.218 154 L C 0.503 177.314 176.870 -0.099 0.000 1.130 154 L CA 0.336 55.148 54.840 -0.046 0.000 0.826 154 L CB -0.202 41.777 42.059 -0.133 0.000 0.941 154 L HN 0.081 nan 8.230 nan 0.000 0.451 155 K N 1.488 121.880 120.400 -0.013 0.000 2.447 155 K HA -0.000 4.320 4.320 0.001 0.000 0.281 155 K C 0.227 176.779 176.600 -0.080 0.000 1.031 155 K CA -0.002 56.288 56.287 0.006 0.000 1.019 155 K CB 0.360 32.925 32.500 0.108 0.000 0.918 155 K HN 0.023 nan 8.250 nan 0.000 0.476 156 E N 0.231 120.316 120.200 -0.191 0.000 2.971 156 E HA -0.227 4.124 4.350 0.001 0.000 0.278 156 E C 0.674 177.132 176.600 -0.237 0.000 1.009 156 E CA 1.428 57.658 56.400 -0.283 0.000 0.862 156 E CB -2.266 27.414 29.700 -0.033 0.000 1.436 156 E HN 0.803 nan 8.360 nan 0.000 0.434 157 S N -1.195 114.305 115.700 -0.333 0.000 2.470 157 S HA -0.065 4.406 4.470 0.001 0.000 0.225 157 S C 0.986 175.416 174.600 -0.283 0.000 1.006 157 S CA 0.676 58.607 58.200 -0.449 0.000 0.934 157 S CB -0.465 62.233 63.200 -0.837 0.000 0.778 157 S HN 0.345 nan 8.310 nan 0.000 0.517 158 Y N -0.571 119.624 120.300 -0.175 0.000 3.825 158 Y HA -0.248 4.303 4.550 0.001 0.000 0.221 158 Y C 0.239 176.169 175.900 0.049 0.000 1.195 158 Y CA 0.438 58.508 58.100 -0.051 0.000 1.699 158 Y CB -2.955 35.492 38.460 -0.022 0.000 1.531 158 Y HN 0.323 nan 8.280 nan 0.000 0.640 159 Y N -1.238 119.078 120.300 0.027 0.000 2.529 159 Y HA 0.159 4.710 4.550 0.002 0.000 0.290 159 Y C 2.121 177.937 175.900 -0.139 0.000 1.177 159 Y CA 0.388 58.460 58.100 -0.046 0.000 1.305 159 Y CB -0.582 37.841 38.460 -0.063 0.000 1.047 159 Y HN 0.352 nan 8.280 nan 0.000 0.522 160 G N 1.182 110.015 108.800 0.056 0.000 2.446 160 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 160 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 160 G C -0.463 174.423 174.900 -0.023 0.000 1.168 160 G CA 0.643 45.731 45.100 -0.019 0.000 0.771 160 G HN 0.277 nan 8.290 nan 0.000 0.551 161 P HA -0.088 nan 4.420 nan 0.000 0.216 161 P C 1.962 179.251 177.300 -0.017 0.000 1.153 161 P CA 1.709 64.815 63.100 0.011 0.000 0.848 161 P CB -0.132 31.588 31.700 0.035 0.000 0.787 162 Q N -0.641 119.138 119.800 -0.034 0.000 2.167 162 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 162 Q C 1.995 177.948 176.000 -0.078 0.000 0.970 162 Q CA 1.305 57.063 55.803 -0.074 0.000 0.855 162 Q CB -1.162 27.512 28.738 -0.106 0.000 0.911 162 Q HN 0.190 nan 8.270 nan 0.000 0.438 163 I N 1.690 122.096 120.570 -0.274 0.000 2.179 163 I HA -0.247 3.924 4.170 0.001 0.000 0.242 163 I C 1.425 177.556 176.117 0.022 0.000 1.088 163 I CA 1.405 62.491 61.300 -0.358 0.000 1.357 163 I CB -0.244 37.441 38.000 -0.526 0.000 1.051 163 I HN 0.216 nan 8.210 nan 0.000 0.409 164 D N 0.171 120.570 120.400 -0.002 0.000 2.310 164 D HA -0.111 4.530 4.640 0.001 0.000 0.212 164 D C 2.255 178.598 176.300 0.072 0.000 0.965 164 D CA 1.270 55.296 54.000 0.043 0.000 0.879 164 D CB -0.126 40.683 40.800 0.015 0.000 0.921 164 D HN 0.338 nan 8.370 nan 0.000 0.510 165 S N -0.549 115.178 115.700 0.046 0.000 2.555 165 S HA -0.108 4.363 4.470 0.001 0.000 0.230 165 S C 0.681 175.243 174.600 -0.064 0.000 0.978 165 S CA 0.063 58.243 58.200 -0.033 0.000 0.934 165 S CB -0.396 62.733 63.200 -0.118 0.000 0.766 165 S HN 0.229 nan 8.310 nan 0.000 0.533 166 H N 1.766 120.854 119.070 0.031 0.000 2.547 166 H HA 0.334 4.890 4.556 0.001 0.000 0.362 166 H C 0.928 176.319 175.328 0.106 0.000 1.181 166 H CA 0.132 56.221 56.048 0.068 0.000 1.376 166 H CB 0.533 30.355 29.762 0.099 0.000 1.488 166 H HN 0.098 nan 8.280 nan 0.000 0.583 167 D N 1.065 121.595 120.400 0.217 0.000 2.097 167 D HA -0.119 4.522 4.640 0.001 0.000 0.195 167 D C -0.024 176.562 176.300 0.477 0.000 0.989 167 D CA 1.460 55.590 54.000 0.216 0.000 0.827 167 D CB 0.179 41.001 40.800 0.037 0.000 0.966 167 D HN 0.172 nan 8.370 nan 0.000 0.456 168 F N 0.315 120.380 119.950 0.192 0.000 2.480 168 F HA 0.403 4.931 4.527 0.002 0.000 0.329 168 F C 0.179 176.094 175.800 0.192 0.000 1.091 168 F CA -1.654 56.478 58.000 0.220 0.000 0.972 168 F CB 1.814 40.945 39.000 0.218 0.000 1.150 168 F HN -0.415 nan 8.300 nan 0.000 0.467 169 V N 4.908 125.025 119.914 0.338 0.000 2.443 169 V HA 0.427 4.547 4.120 0.001 0.000 0.293 169 V C -0.674 175.535 176.094 0.192 0.000 1.021 169 V CA -0.620 61.797 62.300 0.196 0.000 0.848 169 V CB 1.843 33.730 31.823 0.107 0.000 0.998 169 V HN 0.450 nan 8.190 nan 0.000 0.424 170 L N 6.301 127.655 121.223 0.219 0.000 2.313 170 L HA 0.673 5.014 4.340 0.001 0.000 0.283 170 L C 0.333 177.315 176.870 0.188 0.000 1.013 170 L CA -0.015 54.972 54.840 0.244 0.000 0.816 170 L CB 1.452 43.766 42.059 0.423 0.000 1.236 170 L HN 0.561 nan 8.230 nan 0.000 0.419 174 K N 0.463 120.798 120.400 -0.108 0.000 2.446 174 K HA 0.466 4.787 4.320 0.001 0.000 0.203 174 K C -0.539 175.672 176.600 -0.649 0.000 1.027 174 K CA -0.155 55.974 56.287 -0.264 0.000 1.166 174 K CB 0.540 32.955 32.500 -0.142 0.000 0.869 174 K HN 0.449 nan 8.250 nan 0.000 0.504 175 A N 3.953 126.330 122.820 -0.738 0.000 2.548 175 A HA 0.109 4.430 4.320 0.001 0.000 0.247 175 A C -2.114 175.027 177.584 -0.739 0.000 1.067 175 A CA -0.742 50.502 52.037 -1.322 0.000 0.757 175 A CB -0.259 18.387 19.000 -0.590 0.000 0.996 175 A HN 0.055 nan 8.150 nan 0.000 0.504 176 P HA 0.320 nan 4.420 nan 0.000 0.285 176 P C 0.488 177.792 177.300 0.007 0.000 1.269 176 P CA -0.190 62.715 63.100 -0.324 0.000 0.844 176 P CB 1.674 33.202 31.700 -0.287 0.000 1.094 177 T N -3.056 111.561 114.554 0.104 0.000 3.000 177 T HA 0.067 4.418 4.350 0.001 0.000 0.248 177 T C 0.580 175.438 174.700 0.264 0.000 1.034 177 T CA 0.107 62.324 62.100 0.196 0.000 1.060 177 T CB -0.434 68.488 68.868 0.090 0.000 0.983 177 T HN 0.437 nan 8.240 nan 0.000 0.482 178 E N 1.277 121.590 120.200 0.189 0.000 2.351 178 E HA 0.375 4.726 4.350 0.001 0.000 0.266 178 E C 1.187 177.807 176.600 0.034 0.000 1.031 178 E CA 0.715 57.171 56.400 0.093 0.000 0.911 178 E CB -0.458 29.271 29.700 0.048 0.000 0.986 178 E HN 0.574 nan 8.360 nan 0.000 0.446 179 G N 4.003 112.732 108.800 -0.118 0.000 2.179 179 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 179 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 179 G C 0.212 174.691 174.900 -0.702 0.000 0.977 179 G CA 0.320 45.182 45.100 -0.397 0.000 0.641 179 G HN 0.577 nan 8.290 nan 0.000 0.533 180 F N 0.333 120.307 119.950 0.042 0.000 2.772 180 F HA 0.393 4.920 4.527 0.001 0.000 0.316 180 F C 1.661 177.433 175.800 -0.045 0.000 1.114 180 F CA 0.159 58.173 58.000 0.024 0.000 1.191 180 F CB 0.591 39.663 39.000 0.120 0.000 1.065 180 F HN 0.110 nan 8.300 nan 0.000 0.534 181 E N 1.102 121.336 120.200 0.057 0.000 2.150 181 E HA -0.128 4.223 4.350 0.001 0.000 0.193 181 E C 2.367 178.970 176.600 0.004 0.000 0.985 181 E CA 1.173 57.592 56.400 0.031 0.000 0.814 181 E CB -0.252 29.459 29.700 0.019 0.000 0.752 181 E HN 0.326 nan 8.360 nan 0.000 0.466 182 A N 1.014 123.827 122.820 -0.010 0.000 1.972 182 A HA -0.197 4.124 4.320 0.001 0.000 0.219 182 A C 1.429 178.971 177.584 -0.070 0.000 1.169 182 A CA 1.756 53.791 52.037 -0.005 0.000 0.635 182 A CB -0.193 18.811 19.000 0.006 0.000 0.810 182 A HN 0.085 nan 8.150 nan 0.000 0.446 183 D N -1.186 119.138 120.400 -0.128 0.000 2.262 183 D HA 0.005 4.646 4.640 0.001 0.000 0.212 183 D C 1.853 178.078 176.300 -0.124 0.000 0.964 183 D CA 1.781 55.677 54.000 -0.173 0.000 0.875 183 D CB 0.186 40.865 40.800 -0.203 0.000 0.996 183 D HN 0.480 nan 8.370 nan 0.000 0.497 184 V N -3.351 116.483 119.914 -0.133 0.000 3.477 184 V HA 0.594 4.715 4.120 0.001 0.000 0.297 184 V C 0.778 176.805 176.094 -0.111 0.000 1.433 184 V CA 0.593 62.783 62.300 -0.184 0.000 1.052 184 V CB 0.200 31.795 31.823 -0.380 0.000 0.895 184 V HN 0.190 nan 8.190 nan 0.000 0.438 185 G N 0.635 109.399 108.800 -0.059 0.000 2.746 185 G HA2 -0.106 3.855 3.960 0.001 0.000 0.685 185 G HA3 -0.106 3.855 3.960 0.001 0.000 0.685 185 G C 0.116 175.014 174.900 -0.003 0.000 1.350 185 G CA -0.035 45.044 45.100 -0.035 0.000 0.837 185 G HN 0.653 nan 8.290 nan 0.000 0.564 186 S N -0.513 115.190 115.700 0.005 0.000 2.506 186 S HA 0.147 4.617 4.470 0.001 0.000 0.219 186 S C 1.043 175.652 174.600 0.015 0.000 1.031 186 S CA 0.995 59.204 58.200 0.015 0.000 0.911 186 S CB 0.270 63.478 63.200 0.013 0.000 0.812 186 S HN 0.745 nan 8.310 nan 0.000 0.497 187 K N 2.352 122.761 120.400 0.015 0.000 2.205 187 K HA 0.353 4.674 4.320 0.001 0.000 0.279 187 K C -1.260 175.355 176.600 0.025 0.000 1.027 187 K CA 0.153 56.454 56.287 0.022 0.000 0.932 187 K CB 0.727 33.251 32.500 0.039 0.000 1.032 187 K HN -0.031 nan 8.250 nan 0.000 0.466 188 T N 2.319 116.883 114.554 0.016 0.000 2.937 188 T HA 0.119 4.470 4.350 0.001 0.000 0.297 188 T C 0.684 175.357 174.700 -0.044 0.000 0.991 188 T CA -0.753 61.356 62.100 0.014 0.000 0.990 188 T CB 1.669 70.563 68.868 0.043 0.000 0.991 188 T HN 0.771 nan 8.240 nan 0.000 0.440 189 T N -0.582 113.931 114.554 -0.069 0.000 3.039 189 T HA 0.176 4.527 4.350 0.001 0.000 0.250 189 T C 0.248 174.532 174.700 -0.693 0.000 1.052 189 T CA 0.526 62.429 62.100 -0.328 0.000 1.125 189 T CB -0.116 68.584 68.868 -0.279 0.000 0.908 189 T HN 0.650 nan 8.240 nan 0.000 0.473 190 H N -0.340 118.631 119.070 -0.165 0.000 2.865 190 H HA 0.681 5.238 4.556 0.002 0.000 0.362 190 H C -1.556 173.673 175.328 -0.166 0.000 1.114 190 H CA -0.788 55.127 56.048 -0.222 0.000 1.208 190 H CB 1.488 31.048 29.762 -0.336 0.000 1.727 190 H HN 0.416 nan 8.280 nan 0.000 0.534 191 H N 2.060 121.012 119.070 -0.196 0.000 2.840 191 H HA 0.359 4.916 4.556 0.001 0.000 0.340 191 H C -1.251 174.000 175.328 -0.128 0.000 1.004 191 H CA -0.778 55.205 56.048 -0.108 0.000 1.288 191 H CB 0.733 30.449 29.762 -0.077 0.000 1.607 191 H HN 0.409 nan 8.280 nan 0.000 0.522 192 F N 5.311 125.358 119.950 0.161 0.000 2.427 192 F HA 0.362 4.890 4.527 0.001 0.000 0.352 192 F C 0.279 176.231 175.800 0.254 0.000 1.100 192 F CA -0.271 57.835 58.000 0.177 0.000 1.191 192 F CB 0.893 39.959 39.000 0.109 0.000 1.128 192 F HN 0.286 nan 8.300 nan 0.000 0.533 193 V N 1.361 121.524 119.914 0.415 0.000 3.181 193 V HA 0.798 4.919 4.120 0.001 0.000 0.308 193 V C -1.494 174.809 176.094 0.348 0.000 1.214 193 V CA -1.223 61.246 62.300 0.282 0.000 1.053 193 V CB 1.981 34.001 31.823 0.328 0.000 1.069 193 V HN 0.718 nan 8.190 nan 0.000 0.441 194 Y N -2.037 118.396 120.300 0.221 0.000 2.677 194 Y HA 0.826 5.377 4.550 0.001 0.000 0.334 194 Y C -2.780 172.991 175.900 -0.216 0.000 1.154 194 Y CA -2.543 55.618 58.100 0.101 0.000 1.070 194 Y CB 0.781 39.410 38.460 0.282 0.000 1.294 194 Y HN 0.330 nan 8.280 nan 0.000 0.475 195 P HA -0.084 nan 4.420 nan 0.000 0.218 195 P C 0.301 177.231 177.300 -0.617 0.000 1.149 195 P CA 1.977 64.329 63.100 -1.247 0.000 0.817 195 P CB 0.270 31.122 31.700 -1.414 0.000 0.785 196 E N -1.510 118.528 120.200 -0.271 0.000 2.481 196 E HA 0.072 4.423 4.350 0.001 0.000 0.195 196 E C 0.467 176.960 176.600 -0.179 0.000 1.047 196 E CA 0.385 56.681 56.400 -0.174 0.000 0.867 196 E CB -0.121 29.516 29.700 -0.106 0.000 0.858 196 E HN -0.038 nan 8.360 nan 0.000 0.513 197 S N 0.202 115.640 115.700 -0.436 0.000 2.293 197 S HA 0.378 4.849 4.470 0.001 0.000 0.154 197 S C -1.656 172.778 174.600 -0.276 0.000 1.602 197 S CA -0.740 57.183 58.200 -0.462 0.000 1.260 197 S CB -0.298 62.338 63.200 -0.941 0.000 1.270 197 S HN 0.186 nan 8.310 nan 0.000 0.416 198 F N 4.081 123.892 119.950 -0.232 0.000 2.565 198 F HA 0.807 5.335 4.527 0.001 0.000 0.313 198 F C -0.605 175.137 175.800 -0.098 0.000 1.091 198 F CA -0.760 57.166 58.000 -0.124 0.000 0.915 198 F CB 1.363 40.352 39.000 -0.019 0.000 1.208 198 F HN 0.512 nan 8.300 nan 0.000 0.453 199 R N 3.219 123.022 120.500 -1.161 0.000 2.808 199 R HA 0.514 4.855 4.340 0.001 0.000 0.272 199 R C -1.331 174.150 176.300 -1.365 0.000 0.995 199 R CA -1.025 54.540 56.100 -0.891 0.000 0.917 199 R CB 1.371 31.372 30.300 -0.498 0.000 1.217 199 R HN 0.413 nan 8.270 nan 0.000 0.471 200 E N 1.900 121.762 120.200 -0.562 0.000 2.442 200 E HA 0.066 4.417 4.350 0.001 0.000 0.262 200 E C -0.302 176.091 176.600 -0.344 0.000 1.004 200 E CA 0.211 56.444 56.400 -0.278 0.000 0.928 200 E CB 0.580 30.259 29.700 -0.036 0.000 0.937 200 E HN 0.387 nan 8.360 nan 0.000 0.446 201 L N 1.217 122.302 121.223 -0.231 0.000 2.334 201 L HA 0.484 4.824 4.340 0.001 0.000 0.273 201 L C 0.487 177.290 176.870 -0.111 0.000 1.013 201 L CA -1.131 53.577 54.840 -0.221 0.000 0.816 201 L CB 1.598 43.525 42.059 -0.219 0.000 1.278 201 L HN 0.480 nan 8.230 nan 0.000 0.431 202 A N 1.365 124.126 122.820 -0.098 0.000 2.466 202 A HA 0.085 4.406 4.320 0.001 0.000 0.238 202 A C 1.076 178.629 177.584 -0.053 0.000 1.074 202 A CA -0.030 51.971 52.037 -0.060 0.000 0.774 202 A CB 0.264 19.235 19.000 -0.048 0.000 1.015 202 A HN 0.928 nan 8.150 nan 0.000 0.498 203 Q N 0.300 120.076 119.800 -0.039 0.000 2.224 203 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 203 Q C -0.000 175.973 176.000 -0.044 0.000 0.970 203 Q CA 1.506 57.288 55.803 -0.035 0.000 0.865 203 Q CB -0.038 28.684 28.738 -0.027 0.000 0.922 203 Q HN 0.719 nan 8.270 nan 0.000 0.445 204 E N 1.134 121.304 120.200 -0.050 0.000 2.419 204 E HA 0.175 4.525 4.350 0.001 0.000 0.190 204 E C -0.394 176.144 176.600 -0.104 0.000 1.040 204 E CA -0.137 56.224 56.400 -0.065 0.000 0.900 204 E CB 0.767 30.435 29.700 -0.053 0.000 1.054 204 E HN 0.120 nan 8.360 nan 0.000 0.462 205 V N 1.618 121.471 119.914 -0.102 0.000 2.530 205 V HA 0.094 4.215 4.120 0.001 0.000 0.282 205 V C 0.931 176.932 176.094 -0.155 0.000 1.048 205 V CA -0.184 62.032 62.300 -0.140 0.000 0.997 205 V CB 1.379 33.146 31.823 -0.093 0.000 0.987 205 V HN 0.065 nan 8.190 nan 0.000 0.477 209 L N 7.137 128.495 121.223 0.224 0.000 2.410 209 L HA 0.436 4.776 4.340 0.001 0.000 0.273 209 L C -0.566 176.474 176.870 0.284 0.000 1.144 209 L CA 0.171 55.185 54.840 0.290 0.000 0.863 209 L CB 1.453 43.680 42.059 0.280 0.000 1.140 209 L HN 0.324 nan 8.230 nan 0.000 0.463 210 V N 7.903 127.979 119.914 0.270 0.000 2.318 210 V HA 0.362 4.483 4.120 0.001 0.000 0.271 210 V C -2.116 173.882 176.094 -0.159 0.000 1.030 210 V CA -1.301 61.013 62.300 0.022 0.000 0.844 210 V CB 1.154 32.945 31.823 -0.054 0.000 1.015 210 V HN 0.707 nan 8.190 nan 0.000 0.460 211 P HA 0.442 nan 4.420 nan 0.000 0.301 211 P C -0.432 176.832 177.300 -0.059 0.000 1.338 211 P CA -0.411 62.725 63.100 0.060 0.000 0.834 211 P CB 1.328 33.187 31.700 0.265 0.000 0.967 212 F N 2.354 122.354 119.950 0.084 0.000 2.678 212 F HA 0.242 4.770 4.527 0.001 0.000 0.305 212 F C 1.282 176.664 175.800 -0.696 0.000 1.090 212 F CA 0.209 58.049 58.000 -0.267 0.000 1.272 212 F CB 0.509 39.275 39.000 -0.391 0.000 1.060 212 F HN 0.257 nan 8.300 nan 0.000 0.576 213 K N -2.669 117.493 120.400 -0.396 0.000 2.607 213 K HA 0.343 4.664 4.320 0.001 0.000 0.287 213 K C 0.034 176.522 176.600 -0.186 0.000 0.996 213 K CA -0.528 55.371 56.287 -0.647 0.000 0.876 213 K CB 0.962 33.258 32.500 -0.340 0.000 1.496 213 K HN -0.273 nan 8.250 nan 0.000 0.415 214 T N 0.516 115.015 114.554 -0.092 0.000 2.720 214 T HA -0.157 4.194 4.350 0.001 0.000 0.268 214 T C 1.560 176.353 174.700 0.155 0.000 1.037 214 T CA 2.300 64.536 62.100 0.227 0.000 1.144 214 T CB -0.370 68.615 68.868 0.195 0.000 0.864 214 T HN 0.690 nan 8.240 nan 0.000 0.444 215 T N 1.871 116.472 114.554 0.079 0.000 2.881 215 T HA -0.111 4.240 4.350 0.001 0.000 0.270 215 T C 1.576 176.368 174.700 0.153 0.000 1.068 215 T CA 1.102 63.261 62.100 0.098 0.000 1.131 215 T CB -0.428 68.476 68.868 0.060 0.000 0.871 215 T HN 0.369 nan 8.240 nan 0.000 0.479 216 D N 1.090 121.584 120.400 0.157 0.000 2.144 216 D HA 0.008 4.649 4.640 0.001 0.000 0.200 216 D C 2.053 178.523 176.300 0.284 0.000 0.978 216 D CA 0.704 54.834 54.000 0.216 0.000 0.833 216 D CB -0.293 40.631 40.800 0.207 0.000 0.961 216 D HN 0.352 nan 8.370 nan 0.000 0.470 217 L N 0.618 121.973 121.223 0.220 0.000 2.072 217 L HA -0.088 4.252 4.340 0.001 0.000 0.205 217 L C 2.248 179.180 176.870 0.103 0.000 1.079 217 L CA 1.001 55.925 54.840 0.141 0.000 0.752 217 L CB -0.365 41.747 42.059 0.088 0.000 0.906 217 L HN -0.028 nan 8.230 nan 0.000 0.436 218 E N -0.636 119.635 120.200 0.118 0.000 2.153 218 E HA -0.272 4.078 4.350 0.001 0.000 0.194 218 E C 1.892 178.553 176.600 0.100 0.000 0.988 218 E CA 1.356 57.804 56.400 0.080 0.000 0.811 218 E CB -0.195 29.556 29.700 0.085 0.000 0.746 218 E HN 0.528 nan 8.360 nan 0.000 0.466 219 W N 1.075 122.365 121.300 -0.017 0.000 2.363 219 W HA -0.200 4.461 4.660 0.001 0.000 0.296 219 W C 1.873 178.354 176.519 -0.064 0.000 1.212 219 W CA 1.093 58.413 57.345 -0.042 0.000 1.260 219 W CB -0.209 29.230 29.460 -0.036 0.000 1.131 219 W HN -0.204 nan 8.180 nan 0.000 0.530 220 V N 1.437 121.327 119.914 -0.040 0.000 2.287 220 V HA -0.345 3.776 4.120 0.001 0.000 0.248 220 V C 2.240 178.153 176.094 -0.302 0.000 1.053 220 V CA 2.239 64.370 62.300 -0.283 0.000 1.027 220 V CB -0.909 30.889 31.823 -0.042 0.000 0.646 220 V HN 0.215 nan 8.190 nan 0.000 0.447 221 I N 0.030 120.498 120.570 -0.170 0.000 2.127 221 I HA -0.265 3.906 4.170 0.001 0.000 0.241 221 I C 2.745 178.749 176.117 -0.188 0.000 1.075 221 I CA 2.017 63.230 61.300 -0.146 0.000 1.334 221 I CB -0.571 37.378 38.000 -0.086 0.000 1.040 221 I HN 0.351 nan 8.210 nan 0.000 0.405 222 S N 0.655 116.234 115.700 -0.202 0.000 2.356 222 S HA -0.146 4.325 4.470 0.001 0.000 0.223 222 S C 2.135 176.549 174.600 -0.310 0.000 1.032 222 S CA 1.381 59.460 58.200 -0.202 0.000 1.005 222 S CB -0.258 62.863 63.200 -0.131 0.000 0.867 222 S HN 0.450 nan 8.310 nan 0.000 0.449 223 A N 0.356 122.839 122.820 -0.561 0.000 2.119 223 A HA 0.049 4.370 4.320 0.001 0.000 0.217 223 A C 2.158 179.473 177.584 -0.447 0.000 1.153 223 A CA 1.711 53.359 52.037 -0.648 0.000 0.692 223 A CB -0.860 17.358 19.000 -1.304 0.000 0.799 223 A HN 0.760 nan 8.150 nan 0.000 0.458 224 T N -4.165 110.170 114.554 -0.366 0.000 3.069 224 T HA 0.183 4.534 4.350 0.001 0.000 0.252 224 T C 1.050 175.652 174.700 -0.163 0.000 1.053 224 T CA 1.168 63.124 62.100 -0.239 0.000 0.964 224 T CB -0.072 68.672 68.868 -0.207 0.000 1.005 224 T HN 0.537 nan 8.240 nan 0.000 0.532 225 T N -0.595 113.865 114.554 -0.158 0.000 2.709 225 T HA 0.147 4.498 4.350 0.001 0.000 0.147 225 T C 1.935 176.577 174.700 -0.095 0.000 0.821 225 T CA 0.734 62.770 62.100 -0.106 0.000 0.830 225 T CB 0.019 68.834 68.868 -0.088 0.000 2.347 225 T HN 0.157 nan 8.240 nan 0.000 0.351 226 T N -0.473 114.030 114.554 -0.085 0.000 2.995 226 T HA 0.326 4.677 4.350 0.001 0.000 0.269 226 T C 1.865 176.525 174.700 -0.066 0.000 1.091 226 T CA 1.153 63.215 62.100 -0.063 0.000 1.128 226 T CB -1.158 67.681 68.868 -0.048 0.000 0.891 226 T HN 1.902 nan 8.240 nan 0.000 0.492 227 G N 1.682 110.425 108.800 -0.095 0.000 2.246 227 G HA2 -0.295 3.666 3.960 0.001 0.000 0.273 227 G HA3 -0.295 3.666 3.960 0.001 0.000 0.273 227 G C 0.747 175.621 174.900 -0.045 0.000 1.055 227 G CA 0.438 45.487 45.100 -0.085 0.000 0.851 227 G HN 0.570 nan 8.290 nan 0.000 0.500 228 R N -0.828 119.651 120.500 -0.034 0.000 2.080 228 R HA 0.233 4.574 4.340 0.001 0.000 0.222 228 R C 1.386 177.701 176.300 0.025 0.000 1.107 228 R CA 0.683 56.782 56.100 -0.002 0.000 0.980 228 R CB 0.166 30.466 30.300 0.000 0.000 0.879 228 R HN 0.521 nan 8.270 nan 0.000 0.439 229 I N 1.818 122.412 120.570 0.041 0.000 2.363 229 I HA -0.027 4.144 4.170 0.001 0.000 0.292 229 I C 0.795 176.970 176.117 0.096 0.000 1.075 229 I CA 0.169 61.527 61.300 0.097 0.000 1.333 229 I CB 1.391 39.492 38.000 0.170 0.000 1.415 229 I HN 0.168 nan 8.210 nan 0.000 0.502 230 S N 4.174 119.889 115.700 0.025 0.000 2.666 230 S HA 0.276 4.747 4.470 0.001 0.000 0.239 230 S C 0.242 174.563 174.600 -0.464 0.000 1.031 230 S CA -0.308 57.808 58.200 -0.140 0.000 1.015 230 S CB 0.199 63.313 63.200 -0.144 0.000 0.981 230 S HN 0.582 nan 8.310 nan 0.000 0.547 231 H N 0.976 120.049 119.070 0.005 0.000 2.894 231 H HA 0.474 5.031 4.556 0.001 0.000 0.367 231 H C 0.111 175.403 175.328 -0.060 0.000 1.144 231 H CA 0.126 56.150 56.048 -0.040 0.000 1.180 231 H CB 2.236 31.986 29.762 -0.020 0.000 1.758 231 H HN 0.361 nan 8.280 nan 0.000 0.541 232 T N -1.064 113.472 114.554 -0.031 0.000 2.233 232 T HA 0.002 4.353 4.350 0.001 0.000 0.172 232 T C 1.277 175.980 174.700 0.006 0.000 0.740 232 T CA 0.020 62.082 62.100 -0.063 0.000 1.172 232 T CB -0.383 68.355 68.868 -0.216 0.000 2.941 232 T HN 0.545 nan 8.240 nan 0.000 0.398 233 Y N 1.907 122.207 120.300 -0.000 0.000 2.500 233 Y HA 0.632 5.183 4.550 0.001 0.000 0.270 233 Y C 0.506 176.418 175.900 0.020 0.000 1.134 233 Y CA -0.642 57.455 58.100 -0.006 0.000 1.293 233 Y CB -0.588 37.849 38.460 -0.038 0.000 1.063 233 Y HN 0.429 nan 8.280 nan 0.000 0.534 234 V N -4.569 115.238 119.914 -0.179 0.000 3.182 234 V HA 0.688 4.808 4.120 0.001 0.000 0.308 234 V C -3.127 172.932 176.094 -0.058 0.000 1.240 234 V CA -3.382 58.883 62.300 -0.058 0.000 1.063 234 V CB 1.739 33.515 31.823 -0.079 0.000 1.076 234 V HN -0.315 nan 8.190 nan 0.000 0.446 235 P HA 0.393 nan 4.420 nan 0.000 0.268 235 P C -0.614 176.565 177.300 -0.202 0.000 1.205 235 P CA 0.164 63.165 63.100 -0.165 0.000 0.771 235 P CB 0.863 32.512 31.700 -0.086 0.000 0.858 236 V N 0.333 120.099 119.914 -0.246 0.000 3.040 236 V HA 0.722 4.843 4.120 0.001 0.000 0.312 236 V C -2.803 173.265 176.094 -0.043 0.000 1.115 236 V CA -3.244 58.944 62.300 -0.187 0.000 0.998 236 V CB 1.594 33.209 31.823 -0.348 0.000 1.042 236 V HN 0.221 nan 8.190 nan 0.000 0.433 237 P HA 0.320 nan 4.420 nan 0.000 0.267 237 P C 0.571 177.977 177.300 0.178 0.000 1.205 237 P CA 0.386 63.565 63.100 0.132 0.000 0.765 237 P CB 1.251 33.055 31.700 0.173 0.000 0.828 238 A N 4.262 127.111 122.820 0.048 0.000 2.014 238 A HA -0.051 4.270 4.320 0.001 0.000 0.218 238 A C 0.697 178.232 177.584 -0.082 0.000 1.163 238 A CA 1.377 53.416 52.037 0.003 0.000 0.652 238 A CB -0.294 18.695 19.000 -0.020 0.000 0.808 238 A HN 0.507 nan 8.150 nan 0.000 0.449 239 K N -0.408 119.939 120.400 -0.089 0.000 2.426 239 K HA 0.653 4.974 4.320 0.001 0.000 0.251 239 K C -0.942 175.552 176.600 -0.177 0.000 0.941 239 K CA -0.542 55.650 56.287 -0.158 0.000 0.808 239 K CB 2.399 34.843 32.500 -0.095 0.000 1.265 239 K HN 0.415 nan 8.250 nan 0.000 0.432 240 I N -2.016 118.392 120.570 -0.270 0.000 3.002 240 I HA 0.427 4.597 4.170 0.001 0.000 0.310 240 I C -0.100 175.954 176.117 -0.106 0.000 1.087 240 I CA -0.956 60.215 61.300 -0.215 0.000 1.017 240 I CB 2.276 39.935 38.000 -0.568 0.000 1.226 240 I HN 0.478 nan 8.210 nan 0.000 0.443 241 K N 1.745 122.152 120.400 0.012 0.000 2.367 241 K HA 0.267 4.588 4.320 0.001 0.000 0.194 241 K C 0.018 176.620 176.600 0.003 0.000 1.027 241 K CA -0.047 56.242 56.287 0.005 0.000 1.075 241 K CB 0.494 33.012 32.500 0.030 0.000 0.845 241 K HN 0.427 nan 8.250 nan 0.000 0.529 242 V N 3.599 123.528 119.914 0.025 0.000 2.617 242 V HA -0.077 4.043 4.120 0.001 0.000 0.304 242 V C 0.611 176.689 176.094 -0.026 0.000 1.040 242 V CA 0.163 62.474 62.300 0.018 0.000 1.149 242 V CB 0.191 32.049 31.823 0.059 0.000 0.914 242 V HN 0.165 nan 8.190 nan 0.000 0.487 243 K N 4.578 124.965 120.400 -0.022 0.000 2.382 243 K HA 0.128 4.449 4.320 0.001 0.000 0.275 243 K C 1.136 177.719 176.600 -0.029 0.000 1.009 243 K CA -0.037 56.232 56.287 -0.029 0.000 0.970 243 K CB 0.620 33.106 32.500 -0.023 0.000 0.934 243 K HN 0.528 nan 8.250 nan 0.000 0.479 244 K N 1.699 122.079 120.400 -0.034 0.000 2.103 244 K HA -0.188 4.133 4.320 0.001 0.000 0.207 244 K C 1.580 178.178 176.600 -0.003 0.000 1.048 244 K CA 1.550 57.821 56.287 -0.026 0.000 0.930 244 K CB 0.169 32.653 32.500 -0.026 0.000 0.716 244 K HN 0.598 nan 8.250 nan 0.000 0.444 245 E N 1.100 121.297 120.200 -0.004 0.000 2.338 245 E HA -0.176 4.175 4.350 0.001 0.000 0.197 245 E C 0.907 177.508 176.600 0.001 0.000 1.007 245 E CA 1.033 57.434 56.400 0.003 0.000 0.849 245 E CB 0.065 29.763 29.700 -0.003 0.000 0.774 245 E HN 0.084 nan 8.360 nan 0.000 0.506 246 K N 0.778 121.174 120.400 -0.006 0.000 2.417 246 K HA 0.303 4.623 4.320 0.001 0.000 0.196 246 K C 0.597 177.199 176.600 0.003 0.000 1.023 246 K CA -0.110 56.168 56.287 -0.016 0.000 1.122 246 K CB 0.375 32.856 32.500 -0.031 0.000 0.850 246 K HN 0.250 nan 8.250 nan 0.000 0.521 247 I N 1.731 122.317 120.570 0.026 0.000 2.385 247 I HA 0.239 4.410 4.170 0.001 0.000 0.294 247 I C -0.089 176.079 176.117 0.085 0.000 0.988 247 I CA -0.678 60.654 61.300 0.053 0.000 1.265 247 I CB 1.013 39.040 38.000 0.044 0.000 1.388 247 I HN -0.232 nan 8.210 nan 0.000 0.480 248 L N 6.287 127.569 121.223 0.100 0.000 2.354 248 L HA 0.593 4.934 4.340 0.001 0.000 0.264 248 L C -0.892 176.074 176.870 0.159 0.000 1.008 248 L CA -0.915 54.004 54.840 0.131 0.000 0.819 248 L CB 2.475 44.605 42.059 0.118 0.000 1.339 248 L HN 0.351 nan 8.230 nan 0.000 0.420 249 I N 1.575 122.261 120.570 0.193 0.000 2.410 249 I HA 0.213 4.384 4.170 0.001 0.000 0.286 249 I C -0.498 175.764 176.117 0.242 0.000 1.009 249 I CA -0.530 60.891 61.300 0.201 0.000 1.111 249 I CB 1.474 39.571 38.000 0.161 0.000 1.262 249 I HN 0.531 nan 8.210 nan 0.000 0.443 250 Y N 5.788 126.176 120.300 0.147 0.000 2.620 250 Y HA -0.017 4.533 4.550 0.001 0.000 0.330 250 Y C 0.950 176.956 175.900 0.177 0.000 1.186 250 Y CA 0.441 58.661 58.100 0.200 0.000 1.467 250 Y CB 0.305 38.884 38.460 0.199 0.000 1.262 250 Y HN 0.468 nan 8.280 nan 0.000 0.550 251 H N 8.519 127.714 119.070 0.209 0.000 2.767 251 H HA 0.109 4.666 4.556 0.002 0.000 0.316 251 H C -1.821 173.659 175.328 0.254 0.000 1.059 251 H CA -2.205 53.943 56.048 0.167 0.000 1.461 251 H CB 1.661 31.476 29.762 0.088 0.000 1.475 251 H HN 0.553 nan 8.280 nan 0.000 0.531 252 P HA -0.173 nan 4.420 nan 0.000 0.216 252 P C 1.049 178.535 177.300 0.311 0.000 1.150 252 P CA 2.198 65.331 63.100 0.055 0.000 0.843 252 P CB 0.134 31.380 31.700 -0.757 0.000 0.787 253 A N -1.971 121.111 122.820 0.437 0.000 2.015 253 A HA -0.158 4.162 4.320 0.001 0.000 0.219 253 A C 2.035 179.738 177.584 0.199 0.000 1.163 253 A CA 1.065 53.211 52.037 0.182 0.000 0.646 253 A CB -1.726 17.239 19.000 -0.057 0.000 0.806 253 A HN 0.151 nan 8.150 nan 0.000 0.448 254 F N 0.456 120.501 119.950 0.159 0.000 2.259 254 F HA -0.024 4.504 4.527 0.001 0.000 0.298 254 F C 1.903 177.987 175.800 0.474 0.000 1.088 254 F CA 1.152 59.301 58.000 0.249 0.000 1.358 254 F CB -0.078 38.989 39.000 0.110 0.000 1.040 254 F HN 0.162 nan 8.300 nan 0.000 0.505 255 I N 0.237 121.238 120.570 0.719 0.000 2.163 255 I HA -0.360 3.810 4.170 0.001 0.000 0.243 255 I C 2.456 178.818 176.117 0.408 0.000 1.085 255 I CA 1.738 63.402 61.300 0.607 0.000 1.347 255 I CB -0.602 37.741 38.000 0.571 0.000 1.044 255 I HN 0.074 nan 8.210 nan 0.000 0.408 256 K N 0.405 120.929 120.400 0.207 0.000 2.097 256 K HA -0.243 4.078 4.320 0.001 0.000 0.205 256 K C 2.385 178.920 176.600 -0.109 0.000 1.050 256 K CA 1.311 57.395 56.287 -0.338 0.000 0.938 256 K CB -0.248 31.966 32.500 -0.477 0.000 0.718 256 K HN 0.279 nan 8.250 nan 0.000 0.442 257 Y N 0.903 121.122 120.300 -0.135 0.000 2.181 257 Y HA -0.228 4.323 4.550 0.001 0.000 0.288 257 Y C 1.673 177.551 175.900 -0.036 0.000 1.146 257 Y CA 1.430 59.427 58.100 -0.172 0.000 1.164 257 Y CB -0.507 37.750 38.460 -0.338 0.000 0.982 257 Y HN -0.173 nan 8.280 nan 0.000 0.515 258 V N 0.325 120.120 119.914 -0.197 0.000 2.287 258 V HA -0.296 3.824 4.120 0.001 0.000 0.248 258 V C 2.254 178.422 176.094 0.123 0.000 1.053 258 V CA 2.201 64.459 62.300 -0.070 0.000 1.027 258 V CB -1.133 30.773 31.823 0.139 0.000 0.646 258 V HN 0.528 nan 8.190 nan 0.000 0.447 259 F N 1.380 121.354 119.950 0.040 0.000 2.102 259 F HA -0.187 4.341 4.527 0.002 0.000 0.298 259 F C 2.154 177.930 175.800 -0.040 0.000 1.105 259 F CA 2.178 60.224 58.000 0.078 0.000 1.239 259 F CB -0.351 38.736 39.000 0.145 0.000 0.991 259 F HN 0.217 nan 8.300 nan 0.000 0.474 260 D N -0.457 119.861 120.400 -0.137 0.000 2.120 260 D HA -0.050 4.591 4.640 0.001 0.000 0.202 260 D C 2.365 178.501 176.300 -0.274 0.000 0.972 260 D CA 0.952 54.794 54.000 -0.263 0.000 0.837 260 D CB -0.104 40.588 40.800 -0.180 0.000 0.989 260 D HN 0.198 nan 8.370 nan 0.000 0.469 261 R N -0.740 119.588 120.500 -0.287 0.000 2.128 261 R HA 0.055 4.396 4.340 0.001 0.000 0.211 261 R C 2.189 178.149 176.300 -0.566 0.000 1.067 261 R CA 0.393 56.230 56.100 -0.438 0.000 1.010 261 R CB -0.870 29.141 30.300 -0.482 0.000 0.922 261 R HN 0.301 nan 8.270 nan 0.000 0.457 262 W N 0.687 121.794 121.300 -0.323 0.000 2.588 262 W HA 0.234 4.895 4.660 0.002 0.000 0.277 262 W C 1.783 178.320 176.519 0.029 0.000 1.221 262 W CA 0.159 57.395 57.345 -0.182 0.000 1.355 262 W CB -0.073 29.277 29.460 -0.183 0.000 1.083 262 W HN -0.131 nan 8.180 nan 0.000 0.581 263 L N 0.142 121.469 121.223 0.174 0.000 2.567 263 L HA 0.143 4.483 4.340 0.001 0.000 0.225 263 L C 0.537 177.273 176.870 -0.224 0.000 1.119 263 L CA 0.366 55.278 54.840 0.119 0.000 0.871 263 L CB -0.637 41.467 42.059 0.075 0.000 1.036 263 L HN 0.034 nan 8.230 nan 0.000 0.459 264 Q N 0.292 119.951 119.800 -0.234 0.000 2.453 264 Q HA -0.266 4.075 4.340 0.001 0.000 0.294 264 Q C 1.096 176.800 176.000 -0.492 0.000 1.295 264 Q CA 0.377 56.019 55.803 -0.268 0.000 0.853 264 Q CB -1.753 26.955 28.738 -0.051 0.000 1.193 264 Q HN 0.727 nan 8.270 nan 0.000 0.461 265 G N -0.721 107.554 108.800 -0.876 0.000 2.162 265 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 265 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 265 G C -0.142 174.289 174.900 -0.782 0.000 0.976 265 G CA 0.336 44.766 45.100 -1.117 0.000 0.655 265 G HN 0.629 nan 8.290 nan 0.000 0.533 266 H N 0.648 119.350 119.070 -0.613 0.000 2.620 266 H HA 0.493 5.049 4.556 0.001 0.000 0.313 266 H C 0.954 176.284 175.328 0.003 0.000 1.075 266 H CA 0.926 56.764 56.048 -0.351 0.000 1.397 266 H CB 1.085 30.407 29.762 -0.733 0.000 1.446 266 H HN 1.391 nan 8.280 nan 0.000 0.493 267 G N 2.298 111.219 108.800 0.202 0.000 2.661 267 G HA2 -0.229 3.732 3.960 0.001 0.000 0.685 267 G HA3 -0.229 3.732 3.960 0.001 0.000 0.685 267 G C 0.611 175.686 174.900 0.291 0.000 1.298 267 G CA -0.048 45.185 45.100 0.222 0.000 0.855 267 G HN 0.655 nan 8.290 nan 0.000 0.560 268 R N -0.490 120.045 120.500 0.058 0.000 2.090 268 R HA 0.225 4.566 4.340 0.001 0.000 0.228 268 R C 1.021 177.319 176.300 -0.004 0.000 1.110 268 R CA 2.173 58.272 56.100 -0.001 0.000 0.973 268 R CB -0.123 30.084 30.300 -0.154 0.000 0.869 268 R HN 1.175 nan 8.270 nan 0.000 0.440 269 Y N -4.699 115.618 120.300 0.028 0.000 2.779 269 Y HA 0.557 5.107 4.550 0.001 0.000 0.340 269 Y C -3.127 173.019 175.900 0.410 0.000 1.252 269 Y CA -3.126 54.999 58.100 0.042 0.000 1.072 269 Y CB 0.481 38.878 38.460 -0.106 0.000 1.343 269 Y HN -0.202 nan 8.280 nan 0.000 0.450 270 P HA 0.234 nan 4.420 nan 0.000 0.278 270 P C -0.479 176.838 177.300 0.028 0.000 1.238 270 P CA -0.241 63.088 63.100 0.382 0.000 0.794 270 P CB 1.224 33.179 31.700 0.425 0.000 0.955 271 S N 0.765 116.227 115.700 -0.396 0.000 2.584 271 S HA 0.049 4.519 4.470 0.001 0.000 0.270 271 S C 1.170 175.669 174.600 -0.169 0.000 1.346 271 S CA 0.157 57.887 58.200 -0.783 0.000 1.018 271 S CB -0.227 62.664 63.200 -0.514 0.000 0.899 271 S HN 0.419 nan 8.310 nan 0.000 0.542 272 T N 2.205 116.707 114.554 -0.088 0.000 2.788 272 T HA -0.002 4.349 4.350 0.001 0.000 0.268 272 T C 2.058 176.747 174.700 -0.018 0.000 1.044 272 T CA 1.602 63.727 62.100 0.041 0.000 1.139 272 T CB -1.118 67.863 68.868 0.190 0.000 0.867 272 T HN 0.863 nan 8.240 nan 0.000 0.454 273 G N 1.215 110.022 108.800 0.013 0.000 2.446 273 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 273 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 273 G C 1.509 176.577 174.900 0.279 0.000 1.168 273 G CA 0.643 45.820 45.100 0.128 0.000 0.771 273 G HN 0.454 nan 8.290 nan 0.000 0.551 274 I N 0.554 121.248 120.570 0.208 0.000 2.546 274 I HA 0.097 4.268 4.170 0.001 0.000 0.255 274 I C 2.520 178.736 176.117 0.165 0.000 1.163 274 I CA 0.470 61.892 61.300 0.203 0.000 1.457 274 I CB -0.063 38.057 38.000 0.199 0.000 1.092 274 I HN 0.111 nan 8.210 nan 0.000 0.434 275 L N -0.177 121.127 121.223 0.135 0.000 2.083 275 L HA -0.206 4.135 4.340 0.001 0.000 0.209 275 L C 2.677 179.658 176.870 0.185 0.000 1.083 275 L CA 1.587 56.547 54.840 0.201 0.000 0.752 275 L CB -0.832 41.213 42.059 -0.023 0.000 0.899 275 L HN 0.404 nan 8.230 nan 0.000 0.433 276 S N -0.821 114.796 115.700 -0.137 0.000 2.368 276 S HA -0.119 4.351 4.470 0.001 0.000 0.224 276 S C 1.921 176.611 174.600 0.150 0.000 1.029 276 S CA 1.057 59.053 58.200 -0.340 0.000 0.988 276 S CB -0.694 62.195 63.200 -0.519 0.000 0.838 276 S HN 0.151 nan 8.310 nan 0.000 0.462 277 V N 2.456 122.463 119.914 0.155 0.000 2.261 277 V HA -0.116 4.005 4.120 0.001 0.000 0.246 277 V C 2.587 178.774 176.094 0.155 0.000 1.047 277 V CA 1.594 63.957 62.300 0.105 0.000 1.015 277 V CB -0.719 31.083 31.823 -0.034 0.000 0.642 277 V HN 0.464 nan 8.190 nan 0.000 0.446 278 I N -0.559 120.103 120.570 0.153 0.000 2.315 278 I HA -0.197 3.974 4.170 0.001 0.000 0.248 278 I C 2.326 178.787 176.117 0.574 0.000 1.117 278 I CA 1.521 62.909 61.300 0.147 0.000 1.404 278 I CB -1.364 36.558 38.000 -0.131 0.000 1.071 278 I HN 0.335 nan 8.210 nan 0.000 0.419 279 F N 2.556 122.789 119.950 0.471 0.000 2.091 279 F HA -0.340 4.188 4.527 0.002 0.000 0.299 279 F C 2.927 178.906 175.800 0.299 0.000 1.103 279 F CA 2.318 60.490 58.000 0.287 0.000 1.228 279 F CB -0.189 38.992 39.000 0.302 0.000 0.984 279 F HN 0.169 nan 8.300 nan 0.000 0.477 280 S N 0.637 116.665 115.700 0.546 0.000 2.382 280 S HA -0.215 4.256 4.470 0.001 0.000 0.228 280 S C 2.062 176.814 174.600 0.254 0.000 1.027 280 S CA 1.521 59.949 58.200 0.380 0.000 0.991 280 S CB -1.219 62.188 63.200 0.345 0.000 0.823 280 S HN 0.526 nan 8.310 nan 0.000 0.469 281 L N 0.555 121.947 121.223 0.281 0.000 2.127 281 L HA -0.113 4.227 4.340 0.001 0.000 0.211 281 L C 2.918 179.971 176.870 0.305 0.000 1.089 281 L CA 1.577 56.574 54.840 0.261 0.000 0.757 281 L CB -0.791 41.445 42.059 0.295 0.000 0.899 281 L HN 0.497 nan 8.230 nan 0.000 0.434 282 H N -0.223 119.029 119.070 0.304 0.000 2.415 282 H HA 0.006 4.563 4.556 0.001 0.000 0.297 282 H C 2.271 177.617 175.328 0.031 0.000 1.048 282 H CA 1.659 57.841 56.048 0.224 0.000 1.365 282 H CB 0.385 30.214 29.762 0.111 0.000 1.421 282 H HN 0.449 nan 8.280 nan 0.000 0.533 283 I N -1.723 118.860 120.570 0.021 0.000 3.419 283 I HA 0.120 4.290 4.170 0.001 0.000 0.286 283 I C 0.633 176.741 176.117 -0.015 0.000 1.268 283 I CA 0.207 61.477 61.300 -0.049 0.000 1.414 283 I CB 0.203 38.116 38.000 -0.145 0.000 1.074 283 I HN -0.062 nan 8.210 nan 0.000 0.457 284 c N 1.045 119.661 118.600 0.026 0.000 2.719 284 c HA 0.404 4.975 4.570 0.001 0.000 0.327 284 c C 1.112 175.201 174.090 -0.001 0.000 1.238 284 c CA -0.467 55.852 56.329 -0.017 0.000 1.727 284 c CB 2.081 44.607 42.510 0.027 0.000 2.256 284 c HN 0.402 nan 8.230 nan 0.000 0.489 285 D N 0.184 120.568 120.400 -0.027 0.000 2.327 285 D HA 0.054 4.694 4.640 0.001 0.000 0.205 285 D C 0.287 176.572 176.300 -0.024 0.000 0.989 285 D CA 0.898 54.882 54.000 -0.027 0.000 0.873 285 D CB 0.548 41.327 40.800 -0.036 0.000 0.955 285 D HN 0.669 nan 8.370 nan 0.000 0.515 286 E N 0.622 120.824 120.200 0.004 0.000 2.278 286 E HA 0.393 4.744 4.350 0.001 0.000 0.272 286 E C -1.784 174.860 176.600 0.074 0.000 0.890 286 E CA -0.451 55.965 56.400 0.026 0.000 0.770 286 E CB 2.444 32.165 29.700 0.035 0.000 1.212 286 E HN -0.311 nan 8.360 nan 0.000 0.415 287 V N 4.071 124.024 119.914 0.065 0.000 2.531 287 V HA 0.389 4.509 4.120 0.001 0.000 0.301 287 V C -1.031 175.101 176.094 0.063 0.000 1.034 287 V CA -0.853 61.492 62.300 0.076 0.000 0.865 287 V CB 1.983 33.838 31.823 0.053 0.000 0.995 287 V HN 0.692 nan 8.190 nan 0.000 0.424 288 D N 4.628 125.077 120.400 0.082 0.000 2.375 288 D HA 0.554 5.195 4.640 0.001 0.000 0.247 288 D C -0.610 175.637 176.300 -0.088 0.000 1.061 288 D CA -0.216 53.813 54.000 0.048 0.000 0.834 288 D CB 2.552 43.483 40.800 0.220 0.000 1.247 288 D HN 0.288 nan 8.370 nan 0.000 0.489 289 L N 2.396 123.493 121.223 -0.209 0.000 2.309 289 L HA 0.452 4.793 4.340 0.001 0.000 0.282 289 L C -0.830 175.889 176.870 -0.252 0.000 1.036 289 L CA -0.788 53.935 54.840 -0.195 0.000 0.806 289 L CB 0.662 42.482 42.059 -0.399 0.000 1.220 289 L HN 0.286 nan 8.230 nan 0.000 0.429 290 Y N -0.423 120.034 120.300 0.261 0.000 2.512 290 Y HA 0.512 5.063 4.550 0.002 0.000 0.348 290 Y C 0.943 177.076 175.900 0.388 0.000 0.990 290 Y CA -0.481 57.782 58.100 0.273 0.000 1.033 290 Y CB 2.192 40.718 38.460 0.111 0.000 1.259 290 Y HN 0.755 nan 8.280 nan 0.000 0.461 291 G N 0.916 109.986 108.800 0.450 0.000 2.160 291 G HA2 -0.292 3.668 3.960 0.001 0.000 0.251 291 G HA3 -0.292 3.668 3.960 0.001 0.000 0.251 291 G C -0.651 174.356 174.900 0.179 0.000 1.008 291 G CA -0.319 44.948 45.100 0.278 0.000 0.724 291 G HN 0.339 nan 8.290 nan 0.000 0.514 292 F N 0.600 120.625 119.950 0.125 0.000 2.425 292 F HA 0.648 5.176 4.527 0.002 0.000 0.331 292 F C 1.095 176.913 175.800 0.031 0.000 1.085 292 F CA 0.525 58.589 58.000 0.107 0.000 1.028 292 F CB 1.760 40.821 39.000 0.101 0.000 1.177 292 F HN 0.925 nan 8.300 nan 0.000 0.487 293 G N 0.888 109.781 108.800 0.155 0.000 2.728 293 G HA2 0.264 4.225 3.960 0.001 0.000 0.294 293 G HA3 0.264 4.225 3.960 0.001 0.000 0.294 293 G C -0.778 173.653 174.900 -0.781 0.000 1.342 293 G CA -0.749 44.244 45.100 -0.178 0.000 0.866 293 G HN 1.080 nan 8.290 nan 0.000 0.534 294 A N -0.095 121.989 122.820 -1.226 0.000 2.280 294 A HA 0.643 4.964 4.320 0.001 0.000 0.268 294 A C 0.794 178.071 177.584 -0.513 0.000 1.111 294 A CA 0.988 52.284 52.037 -1.235 0.000 0.814 294 A CB 0.050 18.309 19.000 -1.235 0.000 1.093 294 A HN 1.831 nan 8.150 nan 0.000 0.498 295 D N -1.086 119.092 120.400 -0.369 0.000 2.447 295 D HA 0.208 4.849 4.640 0.001 0.000 0.265 295 D C 1.238 177.467 176.300 -0.119 0.000 1.250 295 D CA 0.269 54.165 54.000 -0.172 0.000 1.046 295 D CB 0.094 40.845 40.800 -0.082 0.000 1.095 295 D HN 0.425 nan 8.370 nan 0.000 0.555 296 S N -1.177 114.491 115.700 -0.053 0.000 2.507 296 S HA -0.138 4.333 4.470 0.001 0.000 0.235 296 S C 1.122 175.709 174.600 -0.021 0.000 0.988 296 S CA 0.561 58.743 58.200 -0.030 0.000 0.944 296 S CB -0.464 62.731 63.200 -0.007 0.000 0.762 296 S HN 0.515 nan 8.310 nan 0.000 0.526 297 K N 0.388 120.778 120.400 -0.017 0.000 2.374 297 K HA 0.324 4.645 4.320 0.001 0.000 0.196 297 K C 1.141 177.740 176.600 -0.003 0.000 1.023 297 K CA 0.340 56.627 56.287 0.000 0.000 1.103 297 K CB 0.210 32.720 32.500 0.016 0.000 0.848 297 K HN 0.481 nan 8.250 nan 0.000 0.528 298 G N 1.869 110.644 108.800 -0.042 0.000 2.141 298 G HA2 -0.204 3.757 3.960 0.001 0.000 0.242 298 G HA3 -0.204 3.757 3.960 0.001 0.000 0.242 298 G C -0.427 174.450 174.900 -0.039 0.000 0.982 298 G CA -0.386 44.688 45.100 -0.044 0.000 0.662 298 G HN 0.227 nan 8.290 nan 0.000 0.527 299 N N -0.238 118.436 118.700 -0.042 0.000 2.518 299 N HA 0.505 5.245 4.740 0.001 0.000 0.283 299 N C -0.679 174.796 175.510 -0.058 0.000 1.119 299 N CA -0.054 53.044 53.050 0.080 0.000 0.983 299 N CB 0.672 39.279 38.487 0.199 0.000 1.139 299 N HN 0.307 nan 8.380 nan 0.000 0.465 300 W N 3.148 124.504 121.300 0.093 0.000 2.299 300 W HA 0.290 4.951 4.660 0.001 0.000 0.319 300 W C 0.516 177.054 176.519 0.032 0.000 1.008 300 W CA -0.475 56.880 57.345 0.016 0.000 1.384 300 W CB 0.399 29.858 29.460 -0.002 0.000 1.220 300 W HN 0.448 nan 8.180 nan 0.000 0.402 301 H N -0.533 118.564 119.070 0.045 0.000 2.990 301 H HA 0.458 5.015 4.556 0.001 0.000 0.343 301 H C -1.184 174.081 175.328 -0.105 0.000 1.270 301 H CA -1.036 54.944 56.048 -0.112 0.000 1.118 301 H CB 1.069 30.766 29.762 -0.109 0.000 1.861 301 H HN 0.356 nan 8.280 nan 0.000 0.544 302 H N 0.254 119.155 119.070 -0.281 0.000 2.505 302 H HA 0.041 4.598 4.556 0.001 0.000 0.351 302 H C 0.524 175.553 175.328 -0.499 0.000 1.151 302 H CA -0.314 55.341 56.048 -0.655 0.000 1.339 302 H CB 1.432 30.325 29.762 -1.449 0.000 1.483 302 H HN 0.681 nan 8.280 nan 0.000 0.558 303 Y N -0.132 120.066 120.300 -0.171 0.000 2.421 303 Y HA -0.168 4.383 4.550 0.001 0.000 0.292 303 Y C 1.463 177.355 175.900 -0.014 0.000 1.136 303 Y CA 0.332 58.414 58.100 -0.030 0.000 1.255 303 Y CB -0.549 37.919 38.460 0.014 0.000 0.991 303 Y HN 0.705 nan 8.280 nan 0.000 0.552 304 W N 2.083 123.082 121.300 -0.502 0.000 3.177 304 W HA 0.439 5.100 4.660 0.001 0.000 0.309 304 W C -0.130 176.351 176.519 -0.063 0.000 1.224 304 W CA 0.071 57.125 57.345 -0.485 0.000 1.718 304 W CB -0.142 28.771 29.460 -0.911 0.000 1.078 304 W HN 0.192 nan 8.180 nan 0.000 0.618 318 V N -0.066 119.586 119.914 -0.436 0.000 3.219 318 V HA 0.339 4.460 4.120 0.001 0.000 0.240 318 V C 0.657 176.308 176.094 -0.738 0.000 1.222 318 V CA 0.459 62.333 62.300 -0.709 0.000 1.181 318 V CB 0.078 31.220 31.823 -1.135 0.000 0.941 318 V HN 0.347 nan 8.190 nan 0.000 0.471 319 H N 0.486 119.422 119.070 -0.224 0.000 2.573 319 H HA 0.483 5.040 4.556 0.001 0.000 0.351 319 H C -1.080 174.228 175.328 -0.033 0.000 1.163 319 H CA -0.944 55.031 56.048 -0.121 0.000 1.205 319 H CB 1.632 31.331 29.762 -0.104 0.000 1.605 319 H HN 0.040 nan 8.280 nan 0.000 0.525 320 D N 1.307 121.812 120.400 0.175 0.000 2.500 320 D HA 0.119 4.760 4.640 0.001 0.000 0.219 320 D C 1.273 177.679 176.300 0.178 0.000 1.137 320 D CA -0.299 53.795 54.000 0.158 0.000 0.946 320 D CB 0.240 41.162 40.800 0.203 0.000 1.022 320 D HN 0.830 nan 8.370 nan 0.000 0.518 321 G N 2.840 111.698 108.800 0.096 0.000 2.422 321 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 321 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 321 G C 1.211 176.172 174.900 0.102 0.000 1.140 321 G CA 0.235 45.375 45.100 0.068 0.000 0.775 321 G HN 0.386 nan 8.290 nan 0.000 0.545 322 D N -0.100 120.356 120.400 0.093 0.000 2.117 322 D HA -0.067 4.574 4.640 0.001 0.000 0.198 322 D C 1.907 178.278 176.300 0.118 0.000 0.982 322 D CA 0.357 54.417 54.000 0.101 0.000 0.828 322 D CB -0.323 40.525 40.800 0.081 0.000 0.967 322 D HN 0.308 nan 8.370 nan 0.000 0.464 323 F N 1.795 121.756 119.950 0.019 0.000 2.146 323 F HA -0.110 4.417 4.527 0.001 0.000 0.298 323 F C 2.191 178.031 175.800 0.066 0.000 1.096 323 F CA 1.305 59.294 58.000 -0.018 0.000 1.275 323 F CB 0.152 39.078 39.000 -0.123 0.000 1.008 323 F HN -0.104 nan 8.300 nan 0.000 0.480 324 E N -0.534 119.863 120.200 0.329 0.000 2.077 324 E HA -0.179 4.172 4.350 0.001 0.000 0.193 324 E C 2.266 178.979 176.600 0.188 0.000 0.989 324 E CA 1.479 58.048 56.400 0.282 0.000 0.800 324 E CB -0.273 29.587 29.700 0.266 0.000 0.746 324 E HN 0.307 nan 8.360 nan 0.000 0.452 325 S N 1.032 116.835 115.700 0.171 0.000 2.423 325 S HA -0.126 4.345 4.470 0.001 0.000 0.231 325 S C 1.702 176.340 174.600 0.064 0.000 1.014 325 S CA 0.914 59.211 58.200 0.162 0.000 0.965 325 S CB -0.206 63.124 63.200 0.217 0.000 0.785 325 S HN 0.228 nan 8.310 nan 0.000 0.495 326 N N 1.431 120.120 118.700 -0.019 0.000 2.244 326 N HA -0.052 4.689 4.740 0.001 0.000 0.183 326 N C 1.427 176.885 175.510 -0.087 0.000 1.016 326 N CA 0.842 53.826 53.050 -0.110 0.000 0.866 326 N CB -0.238 38.104 38.487 -0.241 0.000 0.980 326 N HN 0.151 nan 8.380 nan 0.000 0.430 327 V N 0.220 120.127 119.914 -0.011 0.000 2.295 327 V HA -0.246 3.874 4.120 0.001 0.000 0.246 327 V C 2.487 178.691 176.094 0.184 0.000 1.049 327 V CA 2.195 64.624 62.300 0.214 0.000 1.024 327 V CB -1.282 30.748 31.823 0.346 0.000 0.648 327 V HN 0.662 nan 8.190 nan 0.000 0.447 328 T N -2.977 111.636 114.554 0.098 0.000 2.821 328 T HA -0.207 4.143 4.350 0.001 0.000 0.267 328 T C 1.797 176.481 174.700 -0.026 0.000 1.046 328 T CA 1.981 64.097 62.100 0.025 0.000 1.139 328 T CB -0.719 68.129 68.868 -0.032 0.000 0.871 328 T HN 0.438 nan 8.240 nan 0.000 0.454 329 T N 2.139 116.671 114.554 -0.037 0.000 2.746 329 T HA 0.091 4.442 4.350 0.001 0.000 0.267 329 T C 1.902 176.518 174.700 -0.140 0.000 1.039 329 T CA 1.399 63.450 62.100 -0.082 0.000 1.142 329 T CB -0.451 68.373 68.868 -0.074 0.000 0.866 329 T HN 0.409 nan 8.240 nan 0.000 0.444 330 I N 0.594 121.046 120.570 -0.196 0.000 2.226 330 I HA -0.126 4.045 4.170 0.001 0.000 0.245 330 I C 2.271 178.205 176.117 -0.304 0.000 1.100 330 I CA 1.088 62.145 61.300 -0.406 0.000 1.374 330 I CB -0.406 37.107 38.000 -0.811 0.000 1.057 330 I HN 0.183 nan 8.210 nan 0.000 0.413 331 L N 0.565 121.745 121.223 -0.072 0.000 2.043 331 L HA -0.261 4.080 4.340 0.001 0.000 0.212 331 L C 2.822 179.667 176.870 -0.040 0.000 1.075 331 L CA 1.568 56.457 54.840 0.082 0.000 0.752 331 L CB -0.689 41.475 42.059 0.175 0.000 0.891 331 L HN 0.272 nan 8.230 nan 0.000 0.432 332 A N -0.251 122.516 122.820 -0.089 0.000 1.898 332 A HA -0.217 4.104 4.320 0.001 0.000 0.216 332 A C 2.513 180.019 177.584 -0.130 0.000 1.181 332 A CA 1.848 53.813 52.037 -0.121 0.000 0.620 332 A CB -0.729 18.188 19.000 -0.139 0.000 0.819 332 A HN 0.528 nan 8.150 nan 0.000 0.442 333 S N 0.628 116.241 115.700 -0.144 0.000 2.419 333 S HA -0.125 4.346 4.470 0.001 0.000 0.233 333 S C 1.532 176.052 174.600 -0.134 0.000 1.016 333 S CA 1.289 59.401 58.200 -0.146 0.000 0.974 333 S CB -0.801 62.294 63.200 -0.175 0.000 0.786 333 S HN 0.916 nan 8.310 nan 0.000 0.492 334 I N -1.649 118.843 120.570 -0.131 0.000 3.904 334 I HA 0.438 4.608 4.170 0.001 0.000 0.333 334 I C -0.198 175.850 176.117 -0.115 0.000 1.361 334 I CA -0.374 60.862 61.300 -0.106 0.000 1.116 334 I CB -1.125 36.832 38.000 -0.071 0.000 1.028 334 I HN 0.098 nan 8.210 nan 0.000 0.398 335 N N 1.105 119.736 118.700 -0.116 0.000 2.741 335 N HA -0.171 4.570 4.740 0.001 0.000 0.251 335 N C 0.706 176.133 175.510 -0.139 0.000 1.112 335 N CA 0.755 53.734 53.050 -0.119 0.000 0.750 335 N CB -0.884 37.539 38.487 -0.106 0.000 1.119 335 N HN 0.412 nan 8.380 nan 0.000 0.561 336 K N 0.092 120.404 120.400 -0.146 0.000 2.305 336 K HA 0.209 4.529 4.320 0.001 0.000 0.199 336 K C 1.109 177.651 176.600 -0.097 0.000 1.047 336 K CA 0.807 56.985 56.287 -0.181 0.000 0.976 336 K CB 0.285 32.646 32.500 -0.231 0.000 0.765 336 K HN 0.669 nan 8.250 nan 0.000 0.474 337 I N -2.997 117.526 120.570 -0.079 0.000 3.191 337 I HA 0.445 4.616 4.170 0.001 0.000 0.313 337 I C -1.134 174.917 176.117 -0.110 0.000 1.193 337 I CA -1.323 59.931 61.300 -0.077 0.000 0.968 337 I CB 2.200 40.148 38.000 -0.086 0.000 1.262 337 I HN -0.300 nan 8.210 nan 0.000 0.456 338 R N 2.335 122.764 120.500 -0.118 0.000 2.637 338 R HA 0.719 5.060 4.340 0.001 0.000 0.291 338 R C -1.263 174.854 176.300 -0.305 0.000 0.963 338 R CA -0.821 55.142 56.100 -0.228 0.000 0.901 338 R CB 2.528 32.697 30.300 -0.218 0.000 1.160 338 R HN 0.573 nan 8.270 nan 0.000 0.457 339 I N 3.079 123.408 120.570 -0.402 0.000 2.378 339 I HA 0.301 4.472 4.170 0.001 0.000 0.291 339 I C -0.770 175.032 176.117 -0.524 0.000 0.992 339 I CA -0.586 60.505 61.300 -0.347 0.000 1.154 339 I CB 1.152 39.028 38.000 -0.206 0.000 1.315 339 I HN 0.363 nan 8.210 nan 0.000 0.448 340 F N 5.643 125.404 119.950 -0.314 0.000 2.361 340 F HA 0.353 4.881 4.527 0.001 0.000 0.364 340 F C 1.224 177.057 175.800 0.056 0.000 1.120 340 F CA -0.460 57.407 58.000 -0.222 0.000 1.102 340 F CB 1.172 39.772 39.000 -0.667 0.000 1.183 340 F HN 0.375 nan 8.300 nan 0.000 0.476 341 K N 2.203 122.733 120.400 0.216 0.000 2.426 341 K HA 0.263 4.583 4.320 0.001 0.000 0.193 341 K C 1.341 178.085 176.600 0.241 0.000 1.028 341 K CA 0.380 56.772 56.287 0.175 0.000 1.047 341 K CB 0.077 32.616 32.500 0.066 0.000 0.821 341 K HN 0.949 nan 8.250 nan 0.000 0.513 342 G N 1.737 110.784 108.800 0.412 0.000 2.552 342 G HA2 -0.290 3.671 3.960 0.001 0.000 0.265 342 G HA3 -0.290 3.671 3.960 0.001 0.000 0.265 342 G C -0.446 174.477 174.900 0.038 0.000 1.234 342 G CA -0.338 44.849 45.100 0.145 0.000 0.944 342 G HN 0.176 nan 8.290 nan 0.000 0.568 343 R N 0.000 120.491 120.500 -0.015 0.000 2.786 343 R HA 0.000 4.341 4.340 0.001 0.000 0.208 343 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 343 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535