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 2vcw_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAXXXXXX XXXMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.141 177.300 -0.265 0.000 1.155 2 P CA 0.000 62.984 63.100 -0.194 0.000 0.800 2 P CB 0.000 31.518 31.700 -0.303 0.000 0.726 3 N N 1.285 119.804 118.700 -0.302 0.000 2.426 3 N HA 0.373 5.112 4.740 -0.000 0.000 0.257 3 N C -1.163 174.183 175.510 -0.273 0.000 1.002 3 N CA -0.310 52.620 53.050 -0.199 0.000 0.942 3 N CB 0.542 38.966 38.487 -0.106 0.000 1.112 3 N HN 0.262 nan 8.380 nan 0.000 0.499 4 Y N 1.969 122.271 120.300 0.003 0.000 2.409 4 Y HA 0.334 4.883 4.550 -0.000 0.000 0.339 4 Y C 0.086 176.014 175.900 0.047 0.000 1.033 4 Y CA -0.739 57.380 58.100 0.030 0.000 1.094 4 Y CB 1.663 40.101 38.460 -0.037 0.000 1.210 4 Y HN 0.327 nan 8.280 nan 0.000 0.456 5 K N 3.650 124.208 120.400 0.263 0.000 2.579 5 K HA 0.485 4.805 4.320 -0.000 0.000 0.250 5 K C -2.114 174.639 176.600 0.256 0.000 0.952 5 K CA -0.817 55.596 56.287 0.211 0.000 0.857 5 K CB 1.076 33.642 32.500 0.110 0.000 1.123 5 K HN 0.636 nan 8.250 nan 0.000 0.433 6 L N 3.831 125.251 121.223 0.328 0.000 2.264 6 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 6 L C -1.046 175.997 176.870 0.287 0.000 1.044 6 L CA 0.398 55.421 54.840 0.305 0.000 0.807 6 L CB 1.573 43.850 42.059 0.364 0.000 1.192 6 L HN 0.593 nan 8.230 nan 0.000 0.425 7 T N 5.361 120.055 114.554 0.234 0.000 2.779 7 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 7 T C -1.304 173.525 174.700 0.214 0.000 0.987 7 T CA -0.144 62.102 62.100 0.244 0.000 0.966 7 T CB 0.905 69.891 68.868 0.196 0.000 0.933 7 T HN 0.544 nan 8.240 nan 0.000 0.442 8 Y N 1.885 122.159 120.300 -0.045 0.000 2.914 8 Y HA 0.561 5.110 4.550 -0.000 0.000 0.327 8 Y C -1.661 174.065 175.900 -0.291 0.000 1.440 8 Y CA -2.062 55.899 58.100 -0.231 0.000 1.086 8 Y CB 0.670 39.090 38.460 -0.066 0.000 1.544 8 Y HN 0.535 nan 8.280 nan 0.000 0.442 9 F N 1.175 120.692 119.950 -0.721 0.000 2.352 9 F HA 0.250 4.777 4.527 -0.000 0.000 0.304 9 F C 0.888 176.578 175.800 -0.183 0.000 1.215 9 F CA -0.330 57.383 58.000 -0.479 0.000 1.121 9 F CB 0.167 38.778 39.000 -0.647 0.000 1.329 9 F HN 0.413 nan 8.300 nan 0.000 0.528 10 N N 1.580 120.346 118.700 0.109 0.000 3.124 10 N HA 0.270 5.010 4.740 -0.000 0.000 0.284 10 N C -1.419 174.141 175.510 0.083 0.000 1.209 10 N CA 0.295 53.398 53.050 0.088 0.000 1.149 10 N CB -0.452 38.061 38.487 0.044 0.000 1.434 10 N HN 0.486 nan 8.380 nan 0.000 0.529 11 M N 0.228 119.922 119.600 0.157 0.000 2.578 11 M HA 0.290 4.770 4.480 -0.000 0.000 0.276 11 M C 0.899 177.363 176.300 0.273 0.000 1.245 11 M CA -0.782 54.614 55.300 0.159 0.000 0.871 11 M CB 2.276 34.948 32.600 0.119 0.000 1.722 11 M HN 0.091 nan 8.290 nan 0.000 0.473 12 R N 0.676 121.281 120.500 0.176 0.000 2.070 12 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 12 R C 1.294 177.677 176.300 0.137 0.000 1.147 12 R CA 1.523 57.717 56.100 0.157 0.000 0.924 12 R CB -0.631 29.712 30.300 0.072 0.000 0.827 12 R HN 1.018 nan 8.270 nan 0.000 0.431 13 G N 1.001 109.847 108.800 0.076 0.000 2.661 13 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.327 13 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.327 13 G C 0.550 175.389 174.900 -0.101 0.000 1.320 13 G CA 0.947 46.065 45.100 0.030 0.000 0.997 13 G HN 0.426 nan 8.290 nan 0.000 0.543 14 R N 0.920 121.306 120.500 -0.191 0.000 2.310 14 R HA 0.388 4.728 4.340 -0.000 0.000 0.202 14 R C 2.513 178.548 176.300 -0.441 0.000 0.933 14 R CA 0.873 56.819 56.100 -0.256 0.000 1.054 14 R CB 0.023 30.238 30.300 -0.142 0.000 0.985 14 R HN 0.515 nan 8.270 nan 0.000 0.489 15 A N 0.563 122.946 122.820 -0.729 0.000 2.220 15 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 15 A C 1.770 179.236 177.584 -0.198 0.000 1.176 15 A CA 0.252 51.981 52.037 -0.513 0.000 0.834 15 A CB 0.172 18.803 19.000 -0.616 0.000 0.868 15 A HN 0.067 nan 8.150 nan 0.000 0.488 16 E N 0.384 120.513 120.200 -0.117 0.000 2.118 16 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 16 E C 1.584 178.122 176.600 -0.103 0.000 0.992 16 E CA 1.336 57.724 56.400 -0.019 0.000 0.804 16 E CB -0.361 29.310 29.700 -0.049 0.000 0.741 16 E HN 0.507 nan 8.360 nan 0.000 0.458 17 I N 0.342 120.856 120.570 -0.092 0.000 2.208 17 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 17 I C 1.924 177.992 176.117 -0.081 0.000 1.097 17 I CA 1.379 62.676 61.300 -0.005 0.000 1.363 17 I CB -0.222 37.896 38.000 0.195 0.000 1.051 17 I HN 0.203 nan 8.210 nan 0.000 0.413 18 I N 0.002 120.443 120.570 -0.215 0.000 2.252 18 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 18 I C 2.589 178.420 176.117 -0.478 0.000 1.102 18 I CA 1.179 62.215 61.300 -0.439 0.000 1.385 18 I CB -0.547 37.197 38.000 -0.427 0.000 1.064 18 I HN 0.173 nan 8.210 nan 0.000 0.414 19 R N -0.237 120.110 120.500 -0.254 0.000 2.081 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 19 R C 2.393 178.479 176.300 -0.356 0.000 1.131 19 R CA 1.442 57.347 56.100 -0.325 0.000 0.960 19 R CB -0.505 29.686 30.300 -0.182 0.000 0.856 19 R HN 0.258 nan 8.270 nan 0.000 0.436 20 Y N 1.139 121.243 120.300 -0.326 0.000 2.165 20 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 20 Y C 2.203 178.086 175.900 -0.029 0.000 1.155 20 Y CA 0.860 58.829 58.100 -0.218 0.000 1.164 20 Y CB -0.468 37.892 38.460 -0.166 0.000 0.978 20 Y HN -0.014 nan 8.280 nan 0.000 0.513 21 I N -1.626 119.020 120.570 0.127 0.000 2.179 21 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 21 I C 1.995 178.084 176.117 -0.047 0.000 1.088 21 I CA 1.250 62.567 61.300 0.028 0.000 1.357 21 I CB -0.524 37.308 38.000 -0.280 0.000 1.051 21 I HN 0.026 nan 8.210 nan 0.000 0.409 22 F N 1.009 120.830 119.950 -0.214 0.000 2.171 22 F HA -0.205 4.322 4.527 0.000 0.000 0.300 22 F C 2.564 178.304 175.800 -0.099 0.000 1.090 22 F CA 1.165 59.017 58.000 -0.247 0.000 1.293 22 F CB -1.160 37.523 39.000 -0.529 0.000 1.013 22 F HN 0.019 nan 8.300 nan 0.000 0.486 23 A N -1.013 121.837 122.820 0.051 0.000 1.873 23 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 23 A C 2.138 179.786 177.584 0.107 0.000 1.186 23 A CA 1.476 53.529 52.037 0.025 0.000 0.616 23 A CB -1.515 17.411 19.000 -0.123 0.000 0.823 23 A HN 0.440 nan 8.150 nan 0.000 0.442 24 Y N 0.437 120.775 120.300 0.063 0.000 2.181 24 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 24 Y C 1.716 177.667 175.900 0.085 0.000 1.146 24 Y CA 1.867 60.044 58.100 0.127 0.000 1.164 24 Y CB -0.123 38.527 38.460 0.316 0.000 0.982 24 Y HN 0.196 nan 8.280 nan 0.000 0.515 25 L N 0.254 121.589 121.223 0.185 0.000 2.591 25 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 25 L C 0.320 177.218 176.870 0.047 0.000 1.133 25 L CA 0.797 55.691 54.840 0.089 0.000 0.880 25 L CB -0.467 41.662 42.059 0.117 0.000 1.033 25 L HN 0.183 nan 8.230 nan 0.000 0.450 26 D N 1.316 121.745 120.400 0.049 0.000 2.705 26 D HA -0.221 4.419 4.640 -0.000 0.000 0.240 26 D C -0.396 175.948 176.300 0.074 0.000 1.137 26 D CA 0.580 54.607 54.000 0.045 0.000 0.677 26 D CB -0.971 39.828 40.800 -0.001 0.000 1.049 26 D HN 0.277 nan 8.370 nan 0.000 0.427 27 I N 0.724 121.368 120.570 0.123 0.000 2.441 27 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 27 I C 0.991 177.142 176.117 0.057 0.000 0.994 27 I CA -1.000 60.374 61.300 0.123 0.000 1.144 27 I CB 1.624 39.761 38.000 0.228 0.000 1.314 27 I HN -0.013 nan 8.210 nan 0.000 0.445 28 Q N 5.092 124.918 119.800 0.043 0.000 2.313 28 Q HA 0.273 4.613 4.340 -0.000 0.000 0.266 28 Q C -1.509 174.478 176.000 -0.022 0.000 0.989 28 Q CA 0.241 56.042 55.803 -0.002 0.000 0.890 28 Q CB 0.889 29.633 28.738 0.010 0.000 1.200 28 Q HN 0.524 nan 8.270 nan 0.000 0.396 29 Y N -1.362 118.762 120.300 -0.294 0.000 2.592 29 Y HA 0.337 4.887 4.550 0.000 0.000 0.334 29 Y C -1.471 174.340 175.900 -0.148 0.000 1.136 29 Y CA -1.391 56.516 58.100 -0.322 0.000 1.042 29 Y CB 1.036 38.968 38.460 -0.881 0.000 1.325 29 Y HN 0.519 nan 8.280 nan 0.000 0.457 30 E N 2.130 122.290 120.200 -0.066 0.000 2.152 30 E HA 0.121 4.471 4.350 -0.000 0.000 0.285 30 E C -1.158 175.454 176.600 0.020 0.000 1.043 30 E CA -0.486 55.865 56.400 -0.082 0.000 0.839 30 E CB 0.607 30.328 29.700 0.035 0.000 1.069 30 E HN 0.674 nan 8.360 nan 0.000 0.399 31 D N 4.006 124.327 120.400 -0.131 0.000 2.558 31 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 31 D C -0.851 175.553 176.300 0.173 0.000 1.143 31 D CA -0.115 53.954 54.000 0.114 0.000 1.010 31 D CB -0.212 40.623 40.800 0.058 0.000 1.068 31 D HN 0.439 nan 8.370 nan 0.000 0.511 32 H N 3.783 122.933 119.070 0.134 0.000 2.800 32 H HA 0.278 4.834 4.556 -0.000 0.000 0.291 32 H C -0.320 175.078 175.328 0.116 0.000 1.076 32 H CA -0.134 55.977 56.048 0.105 0.000 1.452 32 H CB 0.429 30.245 29.762 0.090 0.000 1.461 32 H HN 0.264 nan 8.280 nan 0.000 0.488 33 R N 5.644 125.973 120.500 -0.285 0.000 2.445 33 R HA 0.388 4.728 4.340 -0.000 0.000 0.308 33 R C 0.020 176.161 176.300 -0.266 0.000 0.961 33 R CA -0.741 55.268 56.100 -0.152 0.000 0.862 33 R CB 1.786 32.072 30.300 -0.024 0.000 1.144 33 R HN 0.588 nan 8.270 nan 0.000 0.447 34 I N -1.645 118.861 120.570 -0.107 0.000 2.910 34 I HA 0.532 4.702 4.170 -0.000 0.000 0.310 34 I C -0.230 175.964 176.117 0.128 0.000 1.043 34 I CA -1.097 60.202 61.300 -0.002 0.000 1.053 34 I CB 2.085 40.127 38.000 0.070 0.000 1.242 34 I HN 0.616 nan 8.210 nan 0.000 0.452 35 E N 2.349 122.642 120.200 0.154 0.000 2.227 35 E HA 0.261 4.611 4.350 -0.000 0.000 0.268 35 E C -0.512 176.228 176.600 0.235 0.000 0.990 35 E CA -0.854 55.641 56.400 0.158 0.000 0.856 35 E CB 1.080 30.834 29.700 0.090 0.000 1.159 35 E HN 0.516 nan 8.360 nan 0.000 0.401 36 Q N 0.309 120.186 119.800 0.128 0.000 2.541 36 Q HA -0.050 4.290 4.340 -0.000 0.000 0.216 36 Q C 0.552 176.657 176.000 0.174 0.000 0.968 36 Q CA 0.879 56.748 55.803 0.110 0.000 0.989 36 Q CB 0.202 28.909 28.738 -0.051 0.000 0.991 36 Q HN 0.664 nan 8.270 nan 0.000 0.549 37 A N -0.506 122.429 122.820 0.191 0.000 2.048 37 A HA 0.047 4.367 4.320 -0.000 0.000 0.197 37 A C 1.122 178.807 177.584 0.168 0.000 1.486 37 A CA -0.040 52.089 52.037 0.153 0.000 1.029 37 A CB 0.531 19.589 19.000 0.097 0.000 1.101 37 A HN 0.103 nan 8.150 nan 0.000 0.470 38 D N -0.692 119.828 120.400 0.200 0.000 2.349 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.215 38 D C 1.379 177.828 176.300 0.247 0.000 1.016 38 D CA 0.000 54.110 54.000 0.183 0.000 0.870 38 D CB -0.300 40.603 40.800 0.171 0.000 0.917 38 D HN 0.720 nan 8.370 nan 0.000 0.524 39 W N 2.109 123.477 121.300 0.112 0.000 2.354 39 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 39 W C -1.253 175.315 176.519 0.082 0.000 1.206 39 W CA 0.790 58.205 57.345 0.116 0.000 1.290 39 W CB -1.051 28.559 29.460 0.249 0.000 1.152 39 W HN 0.000 nan 8.180 nan 0.000 0.489 40 P HA -0.246 nan 4.420 nan 0.000 0.216 40 P C 1.125 178.263 177.300 -0.270 0.000 1.154 40 P CA 2.676 65.597 63.100 -0.298 0.000 0.865 40 P CB -0.406 31.238 31.700 -0.094 0.000 0.789 41 E N -1.099 119.021 120.200 -0.133 0.000 2.106 41 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 41 E C 2.024 178.551 176.600 -0.122 0.000 0.984 41 E CA 0.852 57.194 56.400 -0.097 0.000 0.806 41 E CB -0.421 29.262 29.700 -0.029 0.000 0.750 41 E HN 0.296 nan 8.360 nan 0.000 0.458 42 I N 1.078 121.576 120.570 -0.120 0.000 2.277 42 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 42 I C 2.585 178.540 176.117 -0.270 0.000 1.094 42 I CA 0.810 62.058 61.300 -0.086 0.000 1.393 42 I CB -0.231 37.840 38.000 0.118 0.000 1.078 42 I HN -0.013 nan 8.210 nan 0.000 0.417 43 K N 1.477 121.438 120.400 -0.732 0.000 2.034 43 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 43 K C 2.251 178.602 176.600 -0.415 0.000 1.051 43 K CA 2.441 58.144 56.287 -0.973 0.000 0.931 43 K CB -0.175 31.401 32.500 -1.541 0.000 0.715 43 K HN 0.406 nan 8.250 nan 0.000 0.446 44 S N -0.530 114.977 115.700 -0.321 0.000 2.469 44 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 44 S C 1.781 176.296 174.600 -0.142 0.000 0.998 44 S CA 1.497 59.582 58.200 -0.192 0.000 0.957 44 S CB -0.590 62.517 63.200 -0.154 0.000 0.764 44 S HN 0.570 nan 8.310 nan 0.000 0.514 45 T N -0.704 113.770 114.554 -0.133 0.000 3.081 45 T HA 0.389 4.739 4.350 -0.000 0.000 0.250 45 T C 0.425 175.078 174.700 -0.078 0.000 1.100 45 T CA -0.380 61.666 62.100 -0.090 0.000 1.038 45 T CB -0.447 68.382 68.868 -0.065 0.000 0.962 45 T HN 0.330 nan 8.240 nan 0.000 0.516 46 L N 2.438 123.611 121.223 -0.082 0.000 2.276 46 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 46 L C -2.527 174.286 176.870 -0.096 0.000 1.061 46 L CA -2.557 52.256 54.840 -0.044 0.000 0.807 46 L CB 0.950 43.033 42.059 0.039 0.000 1.177 46 L HN -0.084 nan 8.230 nan 0.000 0.429 47 P HA 0.177 nan 4.420 nan 0.000 0.270 47 P C -0.324 176.810 177.300 -0.277 0.000 1.242 47 P CA 0.142 63.046 63.100 -0.325 0.000 0.768 47 P CB 0.131 31.653 31.700 -0.297 0.000 0.820 48 F N 1.338 121.220 119.950 -0.113 0.000 2.397 48 F HA -0.202 4.325 4.527 -0.000 0.000 0.438 48 F C 1.478 177.285 175.800 0.010 0.000 0.555 48 F CA 0.623 58.580 58.000 -0.072 0.000 1.561 48 F CB -2.256 36.656 39.000 -0.147 0.000 2.188 48 F HN 0.556 nan 8.300 nan 0.000 0.267 49 G N 1.263 110.133 108.800 0.117 0.000 2.390 49 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.299 49 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.299 49 G C -0.074 175.040 174.900 0.356 0.000 1.002 49 G CA 0.945 46.129 45.100 0.141 0.000 0.979 49 G HN 0.353 nan 8.290 nan 0.000 0.513 50 K N -0.380 120.250 120.400 0.382 0.000 2.426 50 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 50 K C 0.484 177.289 176.600 0.340 0.000 0.941 50 K CA -0.826 55.702 56.287 0.400 0.000 0.808 50 K CB 2.375 35.054 32.500 0.297 0.000 1.265 50 K HN 0.478 nan 8.250 nan 0.000 0.432 51 I N -1.117 119.567 120.570 0.191 0.000 2.846 51 I HA 0.589 4.759 4.170 -0.000 0.000 0.307 51 I C -2.412 173.839 176.117 0.223 0.000 1.053 51 I CA -2.634 58.738 61.300 0.120 0.000 1.050 51 I CB 1.989 39.896 38.000 -0.154 0.000 1.239 51 I HN 0.271 nan 8.210 nan 0.000 0.439 52 P HA 0.344 nan 4.420 nan 0.000 0.272 52 P C -0.837 176.528 177.300 0.108 0.000 1.223 52 P CA -0.035 63.126 63.100 0.101 0.000 0.784 52 P CB 1.256 32.855 31.700 -0.167 0.000 0.923 53 I N -1.131 119.517 120.570 0.129 0.000 2.785 53 I HA 0.652 4.822 4.170 -0.000 0.000 0.302 53 I C -1.357 174.837 176.117 0.129 0.000 1.069 53 I CA -1.561 59.824 61.300 0.141 0.000 1.045 53 I CB 2.256 40.352 38.000 0.160 0.000 1.236 53 I HN 0.072 nan 8.210 nan 0.000 0.429 54 L N 3.834 125.133 121.223 0.125 0.000 2.372 54 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 54 L C -0.719 176.248 176.870 0.163 0.000 0.989 54 L CA 0.073 55.011 54.840 0.164 0.000 0.841 54 L CB 1.559 43.713 42.059 0.159 0.000 1.225 54 L HN 0.659 nan 8.230 nan 0.000 0.414 55 E N 4.453 124.750 120.200 0.162 0.000 2.194 55 E HA 0.498 4.848 4.350 -0.000 0.000 0.284 55 E C -1.146 175.518 176.600 0.107 0.000 1.035 55 E CA -0.502 55.962 56.400 0.107 0.000 0.836 55 E CB 1.808 31.549 29.700 0.068 0.000 1.070 55 E HN 0.388 nan 8.360 nan 0.000 0.401 56 V N 3.235 123.177 119.914 0.047 0.000 2.482 56 V HA 0.079 4.199 4.120 -0.000 0.000 0.295 56 V C -0.507 175.548 176.094 -0.064 0.000 1.026 56 V CA -1.034 61.236 62.300 -0.051 0.000 0.856 56 V CB 1.533 33.341 31.823 -0.025 0.000 1.001 56 V HN 0.724 nan 8.190 nan 0.000 0.424 57 D N 4.174 124.519 120.400 -0.091 0.000 2.692 57 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 57 D C 1.424 177.703 176.300 -0.035 0.000 1.172 57 D CA 1.899 55.861 54.000 -0.063 0.000 0.636 57 D CB -1.072 39.689 40.800 -0.065 0.000 1.028 57 D HN 1.496 nan 8.370 nan 0.000 0.419 58 G N -1.557 107.228 108.800 -0.024 0.000 2.234 58 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 58 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 58 G C 0.415 175.312 174.900 -0.005 0.000 0.987 58 G CA 0.413 45.505 45.100 -0.014 0.000 0.625 58 G HN 0.511 nan 8.290 nan 0.000 0.532 59 L N 1.531 122.751 121.223 -0.006 0.000 2.371 59 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 59 L C 0.330 177.213 176.870 0.023 0.000 1.124 59 L CA -0.191 54.651 54.840 0.003 0.000 0.816 59 L CB 1.404 43.455 42.059 -0.013 0.000 1.129 59 L HN 0.071 nan 8.230 nan 0.000 0.448 60 T N 4.480 119.057 114.554 0.039 0.000 2.801 60 T HA 0.481 4.831 4.350 -0.000 0.000 0.306 60 T C 0.005 174.769 174.700 0.106 0.000 1.020 60 T CA -0.442 61.700 62.100 0.069 0.000 0.948 60 T CB 0.389 69.295 68.868 0.063 0.000 0.962 60 T HN 0.265 nan 8.240 nan 0.000 0.465 61 L N 4.398 125.678 121.223 0.095 0.000 2.379 61 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 61 L C 0.507 177.480 176.870 0.172 0.000 1.084 61 L CA -0.891 54.000 54.840 0.085 0.000 0.802 61 L CB 0.875 42.913 42.059 -0.036 0.000 1.175 61 L HN 0.836 nan 8.230 nan 0.000 0.448 62 H N -0.277 118.794 119.070 0.002 0.000 2.960 62 H HA 0.526 5.082 4.556 -0.000 0.000 0.338 62 H C -1.517 173.793 175.328 -0.029 0.000 1.261 62 H CA -0.978 55.081 56.048 0.019 0.000 1.136 62 H CB 1.282 31.094 29.762 0.083 0.000 1.875 62 H HN 0.370 nan 8.280 nan 0.000 0.550 63 Q N 0.494 120.258 119.800 -0.060 0.000 2.418 63 Q HA -0.153 4.187 4.340 -0.000 0.000 0.290 63 Q C 1.031 176.953 176.000 -0.129 0.000 1.266 63 Q CA 0.707 56.435 55.803 -0.126 0.000 0.732 63 Q CB -1.134 27.445 28.738 -0.266 0.000 0.850 63 Q HN 1.103 nan 8.270 nan 0.000 0.314 64 S N 1.575 117.218 115.700 -0.095 0.000 2.374 64 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 64 S C 1.688 176.184 174.600 -0.174 0.000 1.037 64 S CA 1.704 59.822 58.200 -0.136 0.000 1.024 64 S CB -0.111 63.015 63.200 -0.124 0.000 0.861 64 S HN 0.616 nan 8.310 nan 0.000 0.456 65 L N 1.191 122.334 121.223 -0.133 0.000 2.156 65 L HA 0.100 4.439 4.340 -0.000 0.000 0.208 65 L C 3.180 179.945 176.870 -0.174 0.000 1.095 65 L CA 0.871 55.636 54.840 -0.125 0.000 0.770 65 L CB -0.896 41.148 42.059 -0.026 0.000 0.914 65 L HN 0.464 nan 8.230 nan 0.000 0.439 66 A N 0.756 123.480 122.820 -0.161 0.000 1.877 66 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 66 A C 2.229 179.699 177.584 -0.191 0.000 1.186 66 A CA 1.421 53.358 52.037 -0.166 0.000 0.620 66 A CB -0.583 18.298 19.000 -0.199 0.000 0.822 66 A HN 0.303 nan 8.150 nan 0.000 0.443 67 I N -0.191 120.251 120.570 -0.213 0.000 2.179 67 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 67 I C 2.999 178.938 176.117 -0.297 0.000 1.088 67 I CA 1.120 62.301 61.300 -0.199 0.000 1.357 67 I CB -0.366 37.517 38.000 -0.195 0.000 1.051 67 I HN 0.361 nan 8.210 nan 0.000 0.409 68 A N 0.676 123.214 122.820 -0.470 0.000 1.908 68 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 68 A C 2.434 179.402 177.584 -1.027 0.000 1.181 68 A CA 2.002 53.564 52.037 -0.792 0.000 0.627 68 A CB -0.696 17.740 19.000 -0.941 0.000 0.818 68 A HN 0.380 nan 8.150 nan 0.000 0.445 69 R N -2.040 117.965 120.500 -0.825 0.000 2.081 69 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 69 R C 2.097 178.198 176.300 -0.332 0.000 1.131 69 R CA 1.859 57.620 56.100 -0.565 0.000 0.960 69 R CB -0.516 29.669 30.300 -0.191 0.000 0.856 69 R HN 0.626 nan 8.270 nan 0.000 0.436 70 Y N 1.090 121.190 120.300 -0.333 0.000 2.145 70 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 70 Y C 1.719 177.477 175.900 -0.237 0.000 1.145 70 Y CA 1.733 59.699 58.100 -0.223 0.000 1.148 70 Y CB -0.221 38.140 38.460 -0.165 0.000 0.981 70 Y HN 0.041 nan 8.280 nan 0.000 0.507 71 L N -0.138 120.861 121.223 -0.374 0.000 2.362 71 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 71 L C 2.181 178.791 176.870 -0.434 0.000 1.134 71 L CA 1.602 56.167 54.840 -0.458 0.000 0.807 71 L CB -0.710 41.039 42.059 -0.516 0.000 0.927 71 L HN 0.422 nan 8.230 nan 0.000 0.447 72 T N -4.633 109.640 114.554 -0.467 0.000 3.044 72 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 72 T C 0.838 175.386 174.700 -0.254 0.000 1.081 72 T CA -0.362 61.509 62.100 -0.381 0.000 1.040 72 T CB -0.000 68.550 68.868 -0.529 0.000 0.962 72 T HN 0.063 nan 8.240 nan 0.000 0.506 73 K N 2.772 123.015 120.400 -0.262 0.000 2.484 73 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 73 K C -0.013 176.495 176.600 -0.153 0.000 1.013 73 K CA 0.052 56.233 56.287 -0.177 0.000 1.029 73 K CB 0.105 32.500 32.500 -0.175 0.000 0.902 73 K HN 0.205 nan 8.250 nan 0.000 0.481 74 N N 0.490 119.132 118.700 -0.098 0.000 2.747 74 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 74 N C -0.370 175.100 175.510 -0.067 0.000 1.107 74 N CA 1.650 54.656 53.050 -0.073 0.000 0.707 74 N CB -1.584 36.860 38.487 -0.072 0.000 1.054 74 N HN 0.869 nan 8.380 nan 0.000 0.555 75 T N -3.909 110.602 114.554 -0.072 0.000 2.907 75 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 75 T C 0.928 175.604 174.700 -0.040 0.000 1.066 75 T CA -0.265 61.806 62.100 -0.047 0.000 1.012 75 T CB 1.951 70.784 68.868 -0.060 0.000 1.184 75 T HN -0.045 nan 8.240 nan 0.000 0.522 76 D N 0.394 120.791 120.400 -0.006 0.000 2.348 76 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 76 D C 1.663 177.889 176.300 -0.124 0.000 0.970 76 D CA 0.495 54.478 54.000 -0.028 0.000 0.889 76 D CB -0.416 40.404 40.800 0.034 0.000 0.912 76 D HN 0.516 nan 8.370 nan 0.000 0.524 77 L N -0.114 121.008 121.223 -0.169 0.000 2.395 77 L HA 0.183 4.523 4.340 -0.000 0.000 0.218 77 L C 1.479 178.302 176.870 -0.078 0.000 1.130 77 L CA 0.119 54.792 54.840 -0.278 0.000 0.826 77 L CB -0.247 41.579 42.059 -0.388 0.000 0.941 77 L HN 0.023 nan 8.230 nan 0.000 0.451 78 A N -0.039 122.758 122.820 -0.038 0.000 2.287 78 A HA 0.519 4.839 4.320 -0.000 0.000 0.273 78 A C 0.658 178.241 177.584 -0.002 0.000 1.091 78 A CA 0.094 52.157 52.037 0.043 0.000 0.817 78 A CB 0.055 19.055 19.000 -0.002 0.000 1.069 78 A HN 0.197 nan 8.150 nan 0.000 0.492 79 G N -0.463 108.347 108.800 0.016 0.000 2.484 79 G HA2 0.175 4.135 3.960 -0.000 0.000 0.235 79 G HA3 0.175 4.135 3.960 -0.000 0.000 0.235 79 G C 0.380 175.275 174.900 -0.009 0.000 1.282 79 G CA 0.127 45.224 45.100 -0.005 0.000 0.857 79 G HN 0.849 nan 8.290 nan 0.000 0.571 80 N N -0.929 117.767 118.700 -0.008 0.000 2.396 80 N HA 0.004 4.744 4.740 -0.000 0.000 0.180 80 N C 1.116 176.625 175.510 -0.003 0.000 1.028 80 N CA 1.231 54.277 53.050 -0.007 0.000 0.893 80 N CB 0.181 38.667 38.487 -0.003 0.000 0.967 80 N HN 0.672 nan 8.380 nan 0.000 0.440 81 T N -3.325 111.230 114.554 0.001 0.000 2.887 81 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 81 T C 0.483 175.175 174.700 -0.014 0.000 1.087 81 T CA -0.846 61.252 62.100 -0.003 0.000 1.009 81 T CB 1.938 70.809 68.868 0.004 0.000 1.203 81 T HN -0.118 nan 8.240 nan 0.000 0.518 82 E N -0.196 119.991 120.200 -0.021 0.000 2.118 82 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 82 E C 1.700 178.261 176.600 -0.065 0.000 0.992 82 E CA 1.335 57.715 56.400 -0.034 0.000 0.804 82 E CB -0.236 29.446 29.700 -0.030 0.000 0.741 82 E HN 0.570 nan 8.360 nan 0.000 0.458 83 M N 1.123 120.679 119.600 -0.074 0.000 2.156 83 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 83 M C 1.624 177.791 176.300 -0.221 0.000 1.067 83 M CA 1.654 56.859 55.300 -0.159 0.000 1.131 83 M CB 0.074 32.617 32.600 -0.096 0.000 1.368 83 M HN -0.046 nan 8.290 nan 0.000 0.416 84 E N -0.510 119.670 120.200 -0.035 0.000 2.110 84 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 84 E C 2.038 178.641 176.600 0.005 0.000 0.988 84 E CA 1.508 57.950 56.400 0.069 0.000 0.804 84 E CB -0.218 29.527 29.700 0.074 0.000 0.745 84 E HN 0.676 nan 8.360 nan 0.000 0.458 85 Q N -0.010 119.772 119.800 -0.030 0.000 2.135 85 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 85 Q C 2.393 178.363 176.000 -0.050 0.000 0.981 85 Q CA 1.319 57.111 55.803 -0.018 0.000 0.856 85 Q CB -0.322 28.413 28.738 -0.004 0.000 0.902 85 Q HN 0.326 nan 8.270 nan 0.000 0.425 86 C N 0.449 119.675 119.300 -0.123 0.000 2.446 86 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 86 C C 2.480 177.397 174.990 -0.123 0.000 1.275 86 C CA 0.709 59.635 59.018 -0.154 0.000 1.727 86 C CB -0.877 26.722 27.740 -0.235 0.000 2.010 86 C HN 0.540 nan 8.230 nan 0.000 0.486 87 H N -0.038 119.023 119.070 -0.015 0.000 2.353 87 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 87 H C 2.403 177.687 175.328 -0.073 0.000 1.090 87 H CA 1.960 58.005 56.048 -0.006 0.000 1.327 87 H CB -0.933 28.863 29.762 0.056 0.000 1.383 87 H HN 0.405 nan 8.280 nan 0.000 0.508 88 V N 1.577 121.495 119.914 0.006 0.000 2.287 88 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 88 V C 2.104 178.029 176.094 -0.282 0.000 1.053 88 V CA 2.111 64.300 62.300 -0.185 0.000 1.027 88 V CB -0.378 31.305 31.823 -0.233 0.000 0.646 88 V HN 0.332 nan 8.190 nan 0.000 0.447 89 D N 0.306 120.606 120.400 -0.166 0.000 2.123 89 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 89 D C 2.213 178.435 176.300 -0.130 0.000 0.992 89 D CA 1.727 55.645 54.000 -0.137 0.000 0.833 89 D CB -0.404 40.374 40.800 -0.037 0.000 0.954 89 D HN 0.451 nan 8.370 nan 0.000 0.455 90 A N 0.886 123.653 122.820 -0.089 0.000 1.902 90 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 90 A C 2.197 179.706 177.584 -0.125 0.000 1.181 90 A CA 0.853 52.846 52.037 -0.073 0.000 0.623 90 A CB -0.442 18.545 19.000 -0.021 0.000 0.818 90 A HN 0.123 nan 8.150 nan 0.000 0.443 91 I N -0.198 120.265 120.570 -0.179 0.000 2.252 91 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 91 I C 2.530 178.567 176.117 -0.134 0.000 1.102 91 I CA 1.049 62.214 61.300 -0.224 0.000 1.385 91 I CB -1.229 36.607 38.000 -0.272 0.000 1.064 91 I HN 0.132 nan 8.210 nan 0.000 0.414 92 V N 1.233 121.021 119.914 -0.210 0.000 2.295 92 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 92 V C 2.174 178.243 176.094 -0.042 0.000 1.049 92 V CA 1.967 64.143 62.300 -0.206 0.000 1.024 92 V CB -0.667 30.787 31.823 -0.614 0.000 0.648 92 V HN 0.322 nan 8.190 nan 0.000 0.447 93 D N -0.326 120.036 120.400 -0.063 0.000 2.144 93 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 93 D C 2.270 178.602 176.300 0.052 0.000 0.984 93 D CA 1.709 55.712 54.000 0.005 0.000 0.834 93 D CB -0.399 40.393 40.800 -0.012 0.000 0.955 93 D HN 0.397 nan 8.370 nan 0.000 0.465 94 T N 1.029 115.596 114.554 0.021 0.000 2.737 94 T HA -0.098 4.251 4.350 -0.000 0.000 0.265 94 T C 1.854 176.630 174.700 0.126 0.000 1.038 94 T CA 0.412 62.533 62.100 0.036 0.000 1.144 94 T CB -0.130 68.705 68.868 -0.054 0.000 0.866 94 T HN 0.002 nan 8.240 nan 0.000 0.434 95 L N 1.385 122.708 121.223 0.166 0.000 2.017 95 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 95 L C 2.290 179.363 176.870 0.339 0.000 1.073 95 L CA 1.694 56.699 54.840 0.276 0.000 0.745 95 L CB -1.120 41.135 42.059 0.328 0.000 0.894 95 L HN 0.201 nan 8.230 nan 0.000 0.432 96 D N -0.959 119.658 120.400 0.360 0.000 2.144 96 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 96 D C 1.687 178.134 176.300 0.245 0.000 0.984 96 D CA 0.850 55.055 54.000 0.342 0.000 0.834 96 D CB 0.136 41.105 40.800 0.281 0.000 0.955 96 D HN 0.245 nan 8.370 nan 0.000 0.465 97 D N -0.652 119.869 120.400 0.202 0.000 2.092 97 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 97 D C 1.733 178.154 176.300 0.201 0.000 0.994 97 D CA 0.692 54.791 54.000 0.165 0.000 0.828 97 D CB -0.510 40.369 40.800 0.132 0.000 0.963 97 D HN 0.264 nan 8.370 nan 0.000 0.450 98 F N 0.920 120.943 119.950 0.122 0.000 2.134 98 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 98 F C 2.179 178.143 175.800 0.274 0.000 1.097 98 F CA 1.094 59.176 58.000 0.137 0.000 1.264 98 F CB -0.128 38.963 39.000 0.152 0.000 1.001 98 F HN -0.163 nan 8.300 nan 0.000 0.479 99 M N -0.512 119.244 119.600 0.261 0.000 2.229 99 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 99 M C 2.221 178.783 176.300 0.436 0.000 1.063 99 M CA 1.181 56.691 55.300 0.349 0.000 1.114 99 M CB -1.647 31.131 32.600 0.297 0.000 1.387 99 M HN 0.058 nan 8.290 nan 0.000 0.420 100 S N -0.204 115.654 115.700 0.263 0.000 2.481 100 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 100 S C 2.019 176.654 174.600 0.058 0.000 0.996 100 S CA 0.548 58.880 58.200 0.220 0.000 0.942 100 S CB -0.409 62.887 63.200 0.160 0.000 0.768 100 S HN 0.504 nan 8.310 nan 0.000 0.520 101 C N 0.878 120.105 119.300 -0.123 0.000 2.432 101 C HA 0.150 4.610 4.460 -0.000 0.000 0.282 101 C C 0.821 175.466 174.990 -0.575 0.000 1.388 101 C CA -0.426 58.383 59.018 -0.349 0.000 1.777 101 C CB -1.449 25.992 27.740 -0.497 0.000 1.882 101 C HN 0.415 nan 8.230 nan 0.000 0.520 102 F N 2.724 122.279 119.950 -0.658 0.000 2.504 102 F HA 0.224 4.751 4.527 0.000 0.000 0.369 102 F C -1.462 173.794 175.800 -0.906 0.000 1.082 102 F CA -1.990 55.292 58.000 -1.197 0.000 1.216 102 F CB 0.156 37.931 39.000 -2.041 0.000 1.108 102 F HN 0.062 nan 8.300 nan 0.000 0.554 103 P HA -0.002 nan 4.420 nan 0.000 0.226 103 P C 0.283 177.642 177.300 0.098 0.000 1.783 103 P CA -0.045 62.992 63.100 -0.104 0.000 0.980 103 P CB -0.431 31.248 31.700 -0.034 0.000 1.967 104 W N 1.920 123.352 121.300 0.219 0.000 2.308 104 W HA -0.176 4.484 4.660 0.000 0.000 0.301 104 W C 1.557 178.163 176.519 0.144 0.000 1.220 104 W CA 0.724 58.215 57.345 0.243 0.000 1.240 104 W CB -0.861 28.696 29.460 0.161 0.000 1.142 104 W HN 0.176 nan 8.180 nan 0.000 0.521 116 F N 1.803 121.666 119.950 -0.145 0.000 2.126 116 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 116 F C 2.159 177.952 175.800 -0.012 0.000 1.096 116 F CA 2.287 60.231 58.000 -0.094 0.000 1.255 116 F CB -0.606 38.289 39.000 -0.176 0.000 0.997 116 F HN 0.328 nan 8.300 nan 0.000 0.479 117 N N 0.231 119.041 118.700 0.184 0.000 2.270 117 N HA -0.169 4.571 4.740 -0.000 0.000 0.181 117 N C 1.834 177.421 175.510 0.128 0.000 1.016 117 N CA 1.098 54.231 53.050 0.138 0.000 0.870 117 N CB -0.180 38.376 38.487 0.115 0.000 0.979 117 N HN 0.252 nan 8.380 nan 0.000 0.431 118 E N 0.478 120.760 120.200 0.137 0.000 2.047 118 E HA -0.031 4.318 4.350 -0.000 0.000 0.191 118 E C 2.101 178.813 176.600 0.186 0.000 0.987 118 E CA 1.005 57.546 56.400 0.234 0.000 0.799 118 E CB -0.374 29.391 29.700 0.108 0.000 0.752 118 E HN 0.346 nan 8.360 nan 0.000 0.449 119 L N -0.119 121.092 121.223 -0.020 0.000 2.046 119 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 119 L C 2.517 179.495 176.870 0.180 0.000 1.077 119 L CA 0.965 55.752 54.840 -0.087 0.000 0.747 119 L CB -0.353 41.246 42.059 -0.766 0.000 0.896 119 L HN 0.212 nan 8.230 nan 0.000 0.432 120 L N -1.189 120.157 121.223 0.204 0.000 2.156 120 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 120 L C 2.420 179.359 176.870 0.117 0.000 1.095 120 L CA 1.156 56.160 54.840 0.273 0.000 0.770 120 L CB -0.525 41.697 42.059 0.271 0.000 0.914 120 L HN 0.260 nan 8.230 nan 0.000 0.439 121 T N -2.066 112.471 114.554 -0.027 0.000 2.939 121 T HA -0.051 4.299 4.350 -0.000 0.000 0.254 121 T C 1.310 175.769 174.700 -0.401 0.000 1.041 121 T CA 1.042 62.948 62.100 -0.324 0.000 1.142 121 T CB -0.097 68.369 68.868 -0.669 0.000 0.874 121 T HN 0.232 nan 8.240 nan 0.000 0.452 122 Y N 0.732 121.104 120.300 0.119 0.000 2.462 122 Y HA 0.373 4.923 4.550 -0.000 0.000 0.253 122 Y C 1.917 177.958 175.900 0.236 0.000 1.095 122 Y CA -0.180 58.011 58.100 0.151 0.000 1.283 122 Y CB -0.047 38.471 38.460 0.098 0.000 1.138 122 Y HN 0.188 nan 8.280 nan 0.000 0.522 123 N N -0.257 118.630 118.700 0.312 0.000 2.545 123 N HA 0.099 4.839 4.740 -0.000 0.000 0.190 123 N C 1.933 177.511 175.510 0.113 0.000 1.043 123 N CA 0.641 53.852 53.050 0.268 0.000 0.879 123 N CB -0.131 38.531 38.487 0.292 0.000 1.210 123 N HN 0.158 nan 8.380 nan 0.000 0.437 124 A N 2.030 124.926 122.820 0.125 0.000 1.892 124 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 124 A C -0.347 177.189 177.584 -0.080 0.000 1.188 124 A CA 1.626 53.627 52.037 -0.060 0.000 0.631 124 A CB -1.512 17.631 19.000 0.238 0.000 0.822 124 A HN 0.162 nan 8.150 nan 0.000 0.447 125 P HA -0.139 nan 4.420 nan 0.000 0.216 125 P C 0.709 177.921 177.300 -0.148 0.000 1.150 125 P CA 1.620 64.674 63.100 -0.077 0.000 0.837 125 P CB -0.215 31.404 31.700 -0.135 0.000 0.786 126 H N -1.653 117.391 119.070 -0.042 0.000 2.389 126 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 126 H C 1.807 177.064 175.328 -0.119 0.000 1.081 126 H CA 0.874 56.890 56.048 -0.053 0.000 1.345 126 H CB -0.810 28.932 29.762 -0.032 0.000 1.393 126 H HN 0.010 nan 8.280 nan 0.000 0.520 127 L N -0.136 121.027 121.223 -0.099 0.000 2.056 127 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 127 L C 1.762 178.505 176.870 -0.211 0.000 1.078 127 L CA 1.452 56.170 54.840 -0.203 0.000 0.749 127 L CB -0.335 41.468 42.059 -0.425 0.000 0.901 127 L HN 0.219 nan 8.230 nan 0.000 0.433 128 M N -1.092 118.367 119.600 -0.234 0.000 2.159 128 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 128 M C 2.239 178.194 176.300 -0.574 0.000 1.063 128 M CA 1.439 56.503 55.300 -0.392 0.000 1.110 128 M CB -1.403 30.963 32.600 -0.388 0.000 1.374 128 M HN 0.372 nan 8.290 nan 0.000 0.411 129 Q N 0.541 120.155 119.800 -0.309 0.000 2.046 129 Q HA -0.146 4.193 4.340 -0.000 0.000 0.200 129 Q C 1.660 177.611 176.000 -0.082 0.000 0.975 129 Q CA 1.428 57.173 55.803 -0.096 0.000 0.836 129 Q CB -0.316 28.448 28.738 0.043 0.000 0.896 129 Q HN 0.476 nan 8.270 nan 0.000 0.428 130 D N 0.186 120.538 120.400 -0.079 0.000 2.123 130 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 130 D C 1.965 178.220 176.300 -0.074 0.000 0.992 130 D CA 0.653 54.622 54.000 -0.053 0.000 0.833 130 D CB -0.051 40.718 40.800 -0.053 0.000 0.954 130 D HN 0.107 nan 8.370 nan 0.000 0.455 131 L N 0.924 122.045 121.223 -0.169 0.000 2.017 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 131 L C 1.994 178.753 176.870 -0.184 0.000 1.073 131 L CA 1.552 56.254 54.840 -0.230 0.000 0.745 131 L CB -0.954 40.857 42.059 -0.415 0.000 0.894 131 L HN -0.022 nan 8.230 nan 0.000 0.432 132 D N -1.478 118.798 120.400 -0.207 0.000 2.144 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 132 D C 1.961 178.236 176.300 -0.043 0.000 0.984 132 D CA 1.494 55.427 54.000 -0.112 0.000 0.834 132 D CB 0.193 40.992 40.800 -0.002 0.000 0.955 132 D HN 0.243 nan 8.370 nan 0.000 0.465 133 T N -0.897 113.644 114.554 -0.021 0.000 2.777 133 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 133 T C 1.612 176.304 174.700 -0.013 0.000 1.040 133 T CA 1.218 63.312 62.100 -0.009 0.000 1.141 133 T CB -0.660 68.211 68.868 0.006 0.000 0.868 133 T HN 0.278 nan 8.240 nan 0.000 0.444 134 Y N 1.454 121.687 120.300 -0.111 0.000 2.128 134 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 134 Y C 2.164 177.989 175.900 -0.124 0.000 1.154 134 Y CA 1.129 59.158 58.100 -0.118 0.000 1.149 134 Y CB -0.441 37.938 38.460 -0.134 0.000 0.976 134 Y HN 0.099 nan 8.280 nan 0.000 0.505 135 L N -0.007 121.205 121.223 -0.018 0.000 2.027 135 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 135 L C 1.892 178.678 176.870 -0.140 0.000 1.074 135 L CA 1.800 56.584 54.840 -0.094 0.000 0.745 135 L CB -1.208 40.797 42.059 -0.090 0.000 0.898 135 L HN 0.565 nan 8.230 nan 0.000 0.433 136 G N -1.039 107.698 108.800 -0.106 0.000 2.622 136 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.307 136 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.307 136 G C 0.900 175.749 174.900 -0.085 0.000 1.226 136 G CA 0.284 45.328 45.100 -0.093 0.000 0.997 136 G HN 0.879 nan 8.290 nan 0.000 0.551 137 G N 0.394 109.142 108.800 -0.087 0.000 3.042 137 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 137 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 137 G C 0.926 175.770 174.900 -0.093 0.000 1.166 137 G CA 0.797 45.850 45.100 -0.079 0.000 0.767 137 G HN 0.704 nan 8.290 nan 0.000 0.546 138 R N -0.011 120.426 120.500 -0.105 0.000 2.774 138 R HA 0.169 4.509 4.340 -0.000 0.000 0.269 138 R C 1.127 177.335 176.300 -0.153 0.000 1.068 138 R CA 0.037 56.074 56.100 -0.106 0.000 1.180 138 R CB 0.779 31.026 30.300 -0.088 0.000 1.077 138 R HN 0.264 nan 8.270 nan 0.000 0.513 139 E N 0.625 120.699 120.200 -0.210 0.000 2.086 139 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 139 E C -0.397 175.807 176.600 -0.661 0.000 0.975 139 E CA 0.713 56.818 56.400 -0.491 0.000 0.813 139 E CB 0.290 29.637 29.700 -0.588 0.000 0.768 139 E HN 0.390 nan 8.360 nan 0.000 0.457 140 W N -0.706 120.599 121.300 0.008 0.000 2.820 140 W HA 0.366 5.026 4.660 -0.000 0.000 0.350 140 W C 0.772 177.289 176.519 -0.003 0.000 1.116 140 W CA -0.896 56.460 57.345 0.018 0.000 1.146 140 W CB 0.663 30.137 29.460 0.022 0.000 1.433 140 W HN -0.148 nan 8.180 nan 0.000 0.561 141 L N 1.082 122.472 121.223 0.280 0.000 2.012 141 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 141 L C 0.315 177.297 176.870 0.187 0.000 1.073 141 L CA 1.433 56.389 54.840 0.194 0.000 0.748 141 L CB -0.428 41.721 42.059 0.149 0.000 0.891 141 L HN 0.271 nan 8.230 nan 0.000 0.431 142 I N -0.969 119.693 120.570 0.153 0.000 2.466 142 I HA 0.547 4.717 4.170 -0.000 0.000 0.289 142 I C 0.597 176.765 176.117 0.085 0.000 1.026 142 I CA -0.105 61.254 61.300 0.099 0.000 1.078 142 I CB 1.343 39.392 38.000 0.082 0.000 1.249 142 I HN 0.194 nan 8.210 nan 0.000 0.429 143 G N 5.295 114.133 108.800 0.063 0.000 2.598 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 143 G C 0.317 175.283 174.900 0.111 0.000 1.302 143 G CA 0.453 45.591 45.100 0.063 0.000 0.903 143 G HN 0.932 nan 8.290 nan 0.000 0.575 144 N N 0.057 118.819 118.700 0.104 0.000 2.336 144 N HA 0.321 5.061 4.740 -0.000 0.000 0.189 144 N C 0.763 176.425 175.510 0.254 0.000 1.113 144 N CA 1.226 54.375 53.050 0.165 0.000 0.858 144 N CB 0.302 38.850 38.487 0.102 0.000 0.970 144 N HN 1.442 nan 8.380 nan 0.000 0.471 145 S N -1.873 113.874 115.700 0.078 0.000 2.685 145 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 145 S C -0.744 173.346 174.600 -0.850 0.000 1.159 145 S CA -0.979 57.045 58.200 -0.295 0.000 0.833 145 S CB 1.356 64.451 63.200 -0.176 0.000 1.151 145 S HN -0.062 nan 8.310 nan 0.000 0.485 146 V N 2.486 121.518 119.914 -1.471 0.000 2.655 146 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 146 V C 0.298 175.979 176.094 -0.688 0.000 1.044 146 V CA 1.122 62.618 62.300 -1.339 0.000 1.095 146 V CB 0.497 31.474 31.823 -1.410 0.000 0.952 146 V HN 1.281 nan 8.190 nan 0.000 0.485 147 T N 4.188 118.441 114.554 -0.501 0.000 2.888 147 T HA 0.385 4.735 4.350 -0.000 0.000 0.288 147 T C 0.734 175.146 174.700 -0.479 0.000 1.063 147 T CA -0.189 61.667 62.100 -0.406 0.000 1.010 147 T CB 1.317 70.036 68.868 -0.247 0.000 1.214 147 T HN 0.872 nan 8.240 nan 0.000 0.533 148 W N 0.174 121.150 121.300 -0.541 0.000 2.721 148 W HA 0.246 4.906 4.660 -0.000 0.000 0.245 148 W C 1.284 177.749 176.519 -0.089 0.000 1.276 148 W CA 0.398 57.465 57.345 -0.464 0.000 1.342 148 W CB -1.512 27.737 29.460 -0.352 0.000 1.135 148 W HN 0.776 nan 8.180 nan 0.000 0.654 149 A N 1.558 124.114 122.820 -0.440 0.000 1.930 149 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 149 A C 1.859 179.504 177.584 0.102 0.000 1.176 149 A CA 1.624 53.489 52.037 -0.286 0.000 0.632 149 A CB -0.708 18.089 19.000 -0.338 0.000 0.819 149 A HN 0.134 nan 8.150 nan 0.000 0.445 150 D N -0.473 120.018 120.400 0.152 0.000 2.117 150 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 150 D C 1.593 178.226 176.300 0.555 0.000 0.987 150 D CA 1.076 55.314 54.000 0.396 0.000 0.829 150 D CB -0.361 40.692 40.800 0.422 0.000 0.961 150 D HN 0.373 nan 8.370 nan 0.000 0.460 151 F N 0.531 120.623 119.950 0.235 0.000 2.095 151 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 151 F C 2.390 178.309 175.800 0.197 0.000 1.104 151 F CA 0.451 58.614 58.000 0.271 0.000 1.232 151 F CB -1.205 37.969 39.000 0.291 0.000 0.987 151 F HN 0.010 nan 8.300 nan 0.000 0.475 152 Y N -0.593 119.866 120.300 0.266 0.000 2.293 152 Y HA -0.233 4.316 4.550 -0.000 0.000 0.291 152 Y C 2.481 178.465 175.900 0.140 0.000 1.137 152 Y CA 1.248 59.423 58.100 0.125 0.000 1.202 152 Y CB -0.716 37.782 38.460 0.063 0.000 0.990 152 Y HN 0.269 nan 8.280 nan 0.000 0.537 153 W N 1.078 122.445 121.300 0.110 0.000 2.335 153 W HA -0.228 4.432 4.660 0.000 0.000 0.311 153 W C 1.998 178.531 176.519 0.024 0.000 1.213 153 W CA 2.013 59.384 57.345 0.044 0.000 1.274 153 W CB -0.323 29.189 29.460 0.087 0.000 1.148 153 W HN 0.116 nan 8.180 nan 0.000 0.498 154 E N 1.181 121.233 120.200 -0.246 0.000 2.077 154 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 154 E C 2.153 178.549 176.600 -0.339 0.000 0.989 154 E CA 1.863 58.056 56.400 -0.345 0.000 0.800 154 E CB -0.685 29.043 29.700 0.046 0.000 0.746 154 E HN 0.440 nan 8.360 nan 0.000 0.452 155 I N 0.296 120.684 120.570 -0.303 0.000 2.142 155 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 155 I C 2.784 178.674 176.117 -0.378 0.000 1.078 155 I CA 1.038 62.115 61.300 -0.370 0.000 1.343 155 I CB -0.394 37.327 38.000 -0.466 0.000 1.046 155 I HN 0.195 nan 8.210 nan 0.000 0.405 156 C N 0.604 119.625 119.300 -0.464 0.000 2.432 156 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 156 C C 3.308 178.120 174.990 -0.296 0.000 1.249 156 C CA 1.405 60.208 59.018 -0.359 0.000 1.725 156 C CB -1.184 26.376 27.740 -0.299 0.000 2.028 156 C HN 0.650 nan 8.230 nan 0.000 0.477 157 S N 0.346 115.718 115.700 -0.547 0.000 2.399 157 S HA -0.169 4.300 4.470 -0.000 0.000 0.231 157 S C 1.524 175.939 174.600 -0.309 0.000 1.022 157 S CA 2.027 59.887 58.200 -0.567 0.000 0.983 157 S CB -0.987 61.481 63.200 -1.221 0.000 0.803 157 S HN 0.633 nan 8.310 nan 0.000 0.480 158 T N 2.437 116.821 114.554 -0.282 0.000 2.708 158 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 158 T C 1.998 176.626 174.700 -0.120 0.000 1.037 158 T CA 2.063 64.062 62.100 -0.169 0.000 1.146 158 T CB -0.984 67.802 68.868 -0.135 0.000 0.865 158 T HN 0.577 nan 8.240 nan 0.000 0.435 159 T N 2.315 116.807 114.554 -0.104 0.000 2.777 159 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 159 T C 1.992 176.747 174.700 0.093 0.000 1.040 159 T CA 0.776 62.866 62.100 -0.017 0.000 1.141 159 T CB -0.396 68.469 68.868 -0.006 0.000 0.868 159 T HN 0.240 nan 8.240 nan 0.000 0.444 160 L N 0.467 121.737 121.223 0.078 0.000 2.131 160 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 160 L C 2.332 179.283 176.870 0.135 0.000 1.092 160 L CA 0.938 55.877 54.840 0.164 0.000 0.759 160 L CB -0.551 41.605 42.059 0.161 0.000 0.903 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 L N -1.100 120.136 121.223 0.023 0.000 2.275 161 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 161 L C 2.423 179.267 176.870 -0.044 0.000 1.119 161 L CA 0.330 55.170 54.840 0.001 0.000 0.790 161 L CB -0.305 41.733 42.059 -0.035 0.000 0.919 161 L HN 0.070 nan 8.230 nan 0.000 0.443 162 V N -0.321 119.508 119.914 -0.142 0.000 2.261 162 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 162 V C 2.064 177.963 176.094 -0.326 0.000 1.047 162 V CA 2.073 64.174 62.300 -0.332 0.000 1.015 162 V CB -0.558 30.886 31.823 -0.633 0.000 0.642 162 V HN 0.291 nan 8.190 nan 0.000 0.446 163 F N -0.216 119.762 119.950 0.047 0.000 2.512 163 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 163 F C 1.412 177.253 175.800 0.068 0.000 1.110 163 F CA 0.785 58.825 58.000 0.066 0.000 1.446 163 F CB 0.204 39.272 39.000 0.114 0.000 1.092 163 F HN 0.015 nan 8.300 nan 0.000 0.554 164 K N 0.486 121.011 120.400 0.208 0.000 2.756 164 K HA 0.243 4.563 4.320 -0.000 0.000 0.218 164 K C -2.472 174.180 176.600 0.088 0.000 1.057 164 K CA -1.597 54.778 56.287 0.147 0.000 1.056 164 K CB 1.142 33.748 32.500 0.175 0.000 1.235 164 K HN -0.216 nan 8.250 nan 0.000 0.547 165 P HA -0.150 nan 4.420 nan 0.000 0.220 165 P C 0.138 177.461 177.300 0.039 0.000 1.148 165 P CA 1.140 64.257 63.100 0.027 0.000 0.803 165 P CB 0.156 31.863 31.700 0.012 0.000 0.782 166 D N -1.613 118.815 120.400 0.047 0.000 2.325 166 D HA -0.030 4.610 4.640 -0.000 0.000 0.225 166 D C 1.567 177.908 176.300 0.069 0.000 1.096 166 D CA -0.172 53.855 54.000 0.046 0.000 0.844 166 D CB -1.022 39.797 40.800 0.032 0.000 0.925 166 D HN -0.003 nan 8.370 nan 0.000 0.513 167 L N -0.057 121.220 121.223 0.090 0.000 2.043 167 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 167 L C 1.319 178.293 176.870 0.173 0.000 1.075 167 L CA 1.703 56.617 54.840 0.124 0.000 0.752 167 L CB -0.144 41.994 42.059 0.132 0.000 0.891 167 L HN 0.182 nan 8.230 nan 0.000 0.432 168 L N -0.513 120.809 121.223 0.166 0.000 2.978 168 L HA 0.148 4.488 4.340 -0.000 0.000 0.239 168 L C 0.902 177.860 176.870 0.147 0.000 1.293 168 L CA -0.375 54.599 54.840 0.222 0.000 1.085 168 L CB -0.358 41.833 42.059 0.221 0.000 1.432 168 L HN 0.113 nan 8.230 nan 0.000 0.512 169 D N 0.467 120.919 120.400 0.087 0.000 2.162 169 D HA -0.079 4.560 4.640 -0.000 0.000 0.203 169 D C 1.315 177.585 176.300 -0.050 0.000 0.967 169 D CA 1.135 55.146 54.000 0.019 0.000 0.840 169 D CB 0.206 41.009 40.800 0.005 0.000 0.972 169 D HN 0.256 nan 8.370 nan 0.000 0.482 170 N N 0.294 118.898 118.700 -0.159 0.000 2.268 170 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 170 N C -0.292 174.863 175.510 -0.590 0.000 1.124 170 N CA 0.208 53.039 53.050 -0.365 0.000 0.838 170 N CB 0.276 38.498 38.487 -0.442 0.000 0.994 170 N HN 0.337 nan 8.380 nan 0.000 0.489 171 H N -0.255 118.824 119.070 0.016 0.000 2.379 171 H HA 0.201 4.757 4.556 -0.000 0.000 0.229 171 H C -1.669 173.678 175.328 0.032 0.000 1.423 171 H CA -1.204 54.854 56.048 0.016 0.000 1.375 171 H CB 1.446 31.223 29.762 0.023 0.000 1.592 171 H HN 0.050 nan 8.280 nan 0.000 0.507 172 P HA -0.127 nan 4.420 nan 0.000 0.220 172 P C 1.418 178.759 177.300 0.068 0.000 1.148 172 P CA 0.820 63.958 63.100 0.064 0.000 0.803 172 P CB 0.394 32.108 31.700 0.023 0.000 0.782 173 R N -0.389 120.146 120.500 0.059 0.000 2.115 173 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 173 R C 2.507 178.831 176.300 0.039 0.000 1.111 173 R CA 0.945 57.061 56.100 0.026 0.000 0.976 173 R CB -0.747 29.552 30.300 -0.002 0.000 0.870 173 R HN 0.283 nan 8.270 nan 0.000 0.445 174 L N 0.176 121.449 121.223 0.085 0.000 2.179 174 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 174 L C 2.274 179.344 176.870 0.334 0.000 1.096 174 L CA 0.549 55.475 54.840 0.144 0.000 0.779 174 L CB -0.253 41.880 42.059 0.123 0.000 0.922 174 L HN -0.015 nan 8.230 nan 0.000 0.443 175 V N -0.562 119.491 119.914 0.231 0.000 2.358 175 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 175 V C 2.543 178.728 176.094 0.153 0.000 1.047 175 V CA 2.276 64.689 62.300 0.188 0.000 1.035 175 V CB -0.854 31.043 31.823 0.122 0.000 0.658 175 V HN 0.453 nan 8.190 nan 0.000 0.452 176 T N 0.732 115.350 114.554 0.106 0.000 2.746 176 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 176 T C 1.916 176.660 174.700 0.074 0.000 1.039 176 T CA 1.773 63.908 62.100 0.059 0.000 1.142 176 T CB -0.365 68.507 68.868 0.007 0.000 0.866 176 T HN 0.296 nan 8.240 nan 0.000 0.444 177 L N 1.267 122.562 121.223 0.120 0.000 2.046 177 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 177 L C 2.470 179.536 176.870 0.327 0.000 1.077 177 L CA 1.692 56.641 54.840 0.182 0.000 0.747 177 L CB -0.512 41.662 42.059 0.191 0.000 0.896 177 L HN 0.071 nan 8.230 nan 0.000 0.432 178 R N -0.562 120.163 120.500 0.375 0.000 2.080 178 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 178 R C 2.373 178.777 176.300 0.173 0.000 1.137 178 R CA 1.842 58.088 56.100 0.244 0.000 0.943 178 R CB -0.363 30.017 30.300 0.132 0.000 0.846 178 R HN 0.187 nan 8.270 nan 0.000 0.431 179 K N 1.082 121.564 120.400 0.137 0.000 2.032 179 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 179 K C 1.802 178.476 176.600 0.122 0.000 1.048 179 K CA 1.653 58.000 56.287 0.100 0.000 0.927 179 K CB 0.025 32.567 32.500 0.071 0.000 0.712 179 K HN 0.033 nan 8.250 nan 0.000 0.441 180 K N -0.400 120.079 120.400 0.132 0.000 2.063 180 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 180 K C 1.946 178.744 176.600 0.329 0.000 1.048 180 K CA 1.556 57.941 56.287 0.164 0.000 0.928 180 K CB -0.186 32.306 32.500 -0.013 0.000 0.713 180 K HN -0.035 nan 8.250 nan 0.000 0.442 181 V N 1.688 121.829 119.914 0.378 0.000 2.295 181 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 181 V C 2.102 178.318 176.094 0.203 0.000 1.049 181 V CA 1.711 64.244 62.300 0.389 0.000 1.024 181 V CB -0.482 31.583 31.823 0.404 0.000 0.648 181 V HN 0.360 nan 8.190 nan 0.000 0.447 182 Q N -0.278 119.612 119.800 0.149 0.000 2.364 182 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 182 Q C 2.216 178.258 176.000 0.070 0.000 0.970 182 Q CA 1.343 57.189 55.803 0.072 0.000 0.888 182 Q CB -0.281 28.493 28.738 0.060 0.000 0.951 182 Q HN 0.691 nan 8.270 nan 0.000 0.469 183 A N 0.727 123.616 122.820 0.116 0.000 2.072 183 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 183 A C 0.993 178.654 177.584 0.129 0.000 1.156 183 A CA -0.122 51.980 52.037 0.110 0.000 0.701 183 A CB -0.106 18.963 19.000 0.116 0.000 0.816 183 A HN 0.234 nan 8.150 nan 0.000 0.458 184 I N 1.227 121.904 120.570 0.178 0.000 2.845 184 I HA -0.046 4.124 4.170 -0.000 0.000 0.290 184 I C -1.396 174.795 176.117 0.122 0.000 1.202 184 I CA -0.995 60.425 61.300 0.200 0.000 1.406 184 I CB 0.627 38.804 38.000 0.295 0.000 1.383 184 I HN 0.119 nan 8.210 nan 0.000 0.549 185 P HA -0.314 nan 4.420 nan 0.000 0.217 185 P C 1.435 178.762 177.300 0.045 0.000 1.162 185 P CA 1.987 65.121 63.100 0.057 0.000 0.901 185 P CB 0.181 31.906 31.700 0.042 0.000 0.793 186 A N -1.163 121.683 122.820 0.043 0.000 1.972 186 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 186 A C 2.307 179.919 177.584 0.048 0.000 1.169 186 A CA 1.888 53.949 52.037 0.040 0.000 0.635 186 A CB -1.587 17.415 19.000 0.003 0.000 0.810 186 A HN 0.075 nan 8.150 nan 0.000 0.446 187 V N -0.475 119.442 119.914 0.005 0.000 2.407 187 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 187 V C 3.019 179.060 176.094 -0.088 0.000 1.041 187 V CA 1.562 63.767 62.300 -0.159 0.000 1.040 187 V CB -1.166 30.459 31.823 -0.331 0.000 0.671 187 V HN 0.587 nan 8.190 nan 0.000 0.455 188 A N 0.818 123.623 122.820 -0.026 0.000 1.908 188 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 188 A C 2.063 179.640 177.584 -0.012 0.000 1.181 188 A CA 2.220 54.248 52.037 -0.016 0.000 0.627 188 A CB -0.685 18.322 19.000 0.012 0.000 0.818 188 A HN 0.595 nan 8.150 nan 0.000 0.445 189 N N -1.048 117.666 118.700 0.024 0.000 2.142 189 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 189 N C 1.607 177.158 175.510 0.068 0.000 1.023 189 N CA 1.351 54.425 53.050 0.041 0.000 0.852 189 N CB -0.570 37.957 38.487 0.066 0.000 0.998 189 N HN 0.847 nan 8.380 nan 0.000 0.424 190 W N 2.029 123.282 121.300 -0.078 0.000 2.363 190 W HA -0.057 4.603 4.660 -0.000 0.000 0.296 190 W C 1.530 178.010 176.519 -0.065 0.000 1.212 190 W CA 0.687 57.991 57.345 -0.069 0.000 1.260 190 W CB -0.206 29.184 29.460 -0.116 0.000 1.131 190 W HN -0.031 nan 8.180 nan 0.000 0.530 191 I N 1.207 121.625 120.570 -0.253 0.000 2.361 191 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 191 I C 2.271 178.223 176.117 -0.275 0.000 1.133 191 I CA 1.446 62.567 61.300 -0.298 0.000 1.413 191 I CB -0.406 37.511 38.000 -0.138 0.000 1.073 191 I HN -0.062 nan 8.210 nan 0.000 0.424 192 K N 0.223 120.505 120.400 -0.196 0.000 2.116 192 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 192 K C 2.268 178.749 176.600 -0.198 0.000 1.052 192 K CA 0.716 56.911 56.287 -0.153 0.000 0.952 192 K CB -0.068 32.382 32.500 -0.083 0.000 0.729 192 K HN 0.182 nan 8.250 nan 0.000 0.446 193 R N 2.044 122.397 120.500 -0.246 0.000 2.100 193 R HA -0.026 4.314 4.340 -0.000 0.000 0.220 193 R C 0.534 176.571 176.300 -0.437 0.000 1.091 193 R CA 0.308 56.261 56.100 -0.245 0.000 0.986 193 R CB 0.131 30.382 30.300 -0.081 0.000 0.888 193 R HN 0.085 nan 8.270 nan 0.000 0.444 194 R N 1.864 121.827 120.500 -0.895 0.000 2.698 194 R HA 0.132 4.472 4.340 -0.000 0.000 0.266 194 R C -2.336 173.724 176.300 -0.400 0.000 1.026 194 R CA -1.377 54.149 56.100 -0.956 0.000 1.102 194 R CB -0.551 28.931 30.300 -1.363 0.000 0.978 194 R HN -0.057 nan 8.270 nan 0.000 0.436 195 P HA -0.103 nan 4.420 nan 0.000 0.264 195 P C -1.020 176.213 177.300 -0.110 0.000 1.183 195 P CA 0.193 63.225 63.100 -0.113 0.000 0.763 195 P CB 0.517 32.194 31.700 -0.037 0.000 0.807 196 Q N 2.647 122.390 119.800 -0.095 0.000 2.402 196 Q HA 0.194 4.534 4.340 -0.000 0.000 0.238 196 Q C -0.319 175.648 176.000 -0.056 0.000 1.126 196 Q CA -0.176 55.578 55.803 -0.083 0.000 0.904 196 Q CB -0.048 28.642 28.738 -0.080 0.000 1.357 196 Q HN 0.527 nan 8.270 nan 0.000 0.491 197 T N -0.359 114.168 114.554 -0.045 0.000 2.950 197 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 197 T C 0.755 175.429 174.700 -0.044 0.000 1.035 197 T CA -0.910 61.170 62.100 -0.032 0.000 1.028 197 T CB 1.799 70.663 68.868 -0.007 0.000 1.109 197 T HN 0.565 nan 8.240 nan 0.000 0.514 198 K N 0.102 120.474 120.400 -0.047 0.000 2.025 198 K HA 0.123 4.442 4.320 -0.000 0.000 0.207 198 K C 0.402 176.961 176.600 -0.068 0.000 1.049 198 K CA 0.847 57.093 56.287 -0.069 0.000 0.933 198 K CB -0.129 32.332 32.500 -0.065 0.000 0.714 198 K HN 0.611 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.203 121.223 -0.034 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 199 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502