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 3fhx_1_B DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKWDG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRRNPAG SVVMERIRMD IRKVDAVFVG TGALFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQAGEGV RPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.024 0.000 1.382 3 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 3 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 4 E N 1.409 121.595 120.200 -0.023 0.000 2.207 4 E HA 0.425 4.778 4.350 0.005 0.000 0.270 4 E C -0.817 175.780 176.600 -0.006 0.000 0.927 4 E CA -0.783 55.596 56.400 -0.035 0.000 0.799 4 E CB 1.790 31.468 29.700 -0.037 0.000 1.172 4 E HN 0.310 nan 8.360 nan 0.000 0.404 5 C N 4.074 123.363 119.300 -0.019 0.000 2.225 5 C HA 0.456 4.919 4.460 0.005 0.000 0.328 5 C C -0.004 175.061 174.990 0.125 0.000 1.187 5 C CA -0.494 58.563 59.018 0.065 0.000 1.665 5 C CB -1.084 26.623 27.740 -0.056 0.000 2.253 5 C HN 0.557 nan 8.230 nan 0.000 0.497 6 R N 4.394 124.987 120.500 0.155 0.000 2.254 6 R HA 0.616 4.959 4.340 0.005 0.000 0.318 6 R C -0.954 175.575 176.300 0.382 0.000 1.031 6 R CA -0.360 55.849 56.100 0.182 0.000 0.905 6 R CB 1.424 31.702 30.300 -0.036 0.000 1.050 6 R HN 0.587 nan 8.270 nan 0.000 0.456 7 V N 4.929 125.064 119.914 0.368 0.000 2.487 7 V HA 0.236 4.359 4.120 0.005 0.000 0.298 7 V C -0.761 175.468 176.094 0.226 0.000 1.028 7 V CA -0.904 61.574 62.300 0.296 0.000 0.860 7 V CB 1.756 33.618 31.823 0.063 0.000 0.991 7 V HN 0.486 nan 8.190 nan 0.000 0.427 8 L N 4.575 125.789 121.223 -0.014 0.000 2.255 8 L HA 0.584 4.927 4.340 0.005 0.000 0.289 8 L C 0.308 177.116 176.870 -0.103 0.000 1.046 8 L CA 0.595 55.255 54.840 -0.299 0.000 0.816 8 L CB 1.397 42.975 42.059 -0.802 0.000 1.197 8 L HN 0.679 nan 8.230 nan 0.000 0.427 9 S N 6.478 122.160 115.700 -0.030 0.000 2.520 9 S HA 0.560 5.033 4.470 0.005 0.000 0.324 9 S C -0.337 174.289 174.600 0.044 0.000 1.069 9 S CA -0.602 57.611 58.200 0.022 0.000 1.121 9 S CB -0.048 63.175 63.200 0.039 0.000 0.971 9 S HN 0.518 nan 8.310 nan 0.000 0.463 10 I N 5.647 126.253 120.570 0.060 0.000 2.310 10 I HA 0.364 4.536 4.170 0.005 0.000 0.287 10 I C 0.333 176.550 176.117 0.166 0.000 1.073 10 I CA -0.152 61.217 61.300 0.116 0.000 1.216 10 I CB 0.474 38.538 38.000 0.107 0.000 1.415 10 I HN 0.593 nan 8.210 nan 0.000 0.480 11 Q N 2.786 122.680 119.800 0.156 0.000 2.857 11 Q HA 0.510 4.853 4.340 0.005 0.000 0.319 11 Q C -0.768 175.322 176.000 0.150 0.000 0.963 11 Q CA -1.026 54.872 55.803 0.159 0.000 0.770 11 Q CB 1.911 30.737 28.738 0.146 0.000 1.492 11 Q HN 0.428 nan 8.270 nan 0.000 0.493 12 S N 0.221 116.006 115.700 0.142 0.000 2.592 12 S HA 0.289 4.761 4.470 0.005 0.000 0.271 12 S C -0.933 173.775 174.600 0.179 0.000 1.326 12 S CA -0.243 58.034 58.200 0.127 0.000 1.024 12 S CB 0.337 63.566 63.200 0.048 0.000 0.921 12 S HN 0.465 nan 8.310 nan 0.000 0.527 13 H N 0.426 119.546 119.070 0.083 0.000 2.637 13 H HA 0.656 5.214 4.556 0.004 0.000 0.363 13 H C -0.899 174.486 175.328 0.094 0.000 1.131 13 H CA -0.750 55.346 56.048 0.081 0.000 1.183 13 H CB 1.067 30.880 29.762 0.084 0.000 1.637 13 H HN 0.425 nan 8.280 nan 0.000 0.531 14 V N 3.505 123.061 119.914 -0.596 0.000 2.962 14 V HA 0.368 4.491 4.120 0.005 0.000 0.313 14 V C 0.404 176.111 176.094 -0.646 0.000 1.099 14 V CA -0.896 61.145 62.300 -0.432 0.000 0.971 14 V CB 1.534 33.251 31.823 -0.176 0.000 1.028 14 V HN 0.713 nan 8.190 nan 0.000 0.430 15 I N 0.663 121.018 120.570 -0.359 0.000 2.110 15 I HA 0.081 4.254 4.170 0.005 0.000 0.236 15 I C 1.462 177.442 176.117 -0.229 0.000 1.068 15 I CA 1.328 62.484 61.300 -0.239 0.000 1.333 15 I CB -0.720 37.204 38.000 -0.128 0.000 1.054 15 I HN 0.904 nan 8.210 nan 0.000 0.402 16 R N 1.399 121.767 120.500 -0.220 0.000 2.404 16 R HA 0.496 4.839 4.340 0.005 0.000 0.291 16 R C -0.049 176.096 176.300 -0.259 0.000 1.025 16 R CA 0.613 56.576 56.100 -0.228 0.000 0.991 16 R CB 0.648 30.822 30.300 -0.210 0.000 1.053 16 R HN 0.587 nan 8.270 nan 0.000 0.479 17 G N 1.949 110.539 108.800 -0.351 0.000 2.796 17 G HA2 -0.199 3.764 3.960 0.005 0.000 0.571 17 G HA3 -0.199 3.764 3.960 0.005 0.000 0.571 17 G C -1.615 172.915 174.900 -0.617 0.000 1.370 17 G CA -0.198 44.706 45.100 -0.326 0.000 0.856 17 G HN 0.519 nan 8.290 nan 0.000 0.538 18 Y N -0.447 119.927 120.300 0.125 0.000 2.349 18 Y HA 0.607 5.160 4.550 0.005 0.000 0.324 18 Y C 0.668 176.620 175.900 0.088 0.000 1.005 18 Y CA -0.295 57.865 58.100 0.100 0.000 1.240 18 Y CB 1.733 40.248 38.460 0.091 0.000 1.117 18 Y HN 1.257 nan 8.280 nan 0.000 0.463 19 V N -0.565 119.449 119.914 0.167 0.000 3.232 19 V HA 1.022 5.144 4.120 0.005 0.000 0.303 19 V C 0.450 176.600 176.094 0.093 0.000 1.311 19 V CA -0.518 61.835 62.300 0.089 0.000 1.061 19 V CB 1.281 33.100 31.823 -0.006 0.000 1.085 19 V HN 1.111 nan 8.190 nan 0.000 0.447 20 G N 1.786 110.630 108.800 0.074 0.000 2.602 20 G HA2 -0.371 3.592 3.960 0.005 0.000 0.317 20 G HA3 -0.371 3.592 3.960 0.005 0.000 0.317 20 G C 0.750 175.732 174.900 0.136 0.000 1.327 20 G CA 1.133 46.295 45.100 0.103 0.000 0.971 20 G HN 1.316 nan 8.290 nan 0.000 0.540 21 N N 0.361 119.153 118.700 0.153 0.000 2.184 21 N HA -0.119 4.623 4.740 0.005 0.000 0.190 21 N C 2.314 177.945 175.510 0.201 0.000 1.011 21 N CA 1.417 54.564 53.050 0.162 0.000 0.867 21 N CB -0.239 38.344 38.487 0.160 0.000 0.993 21 N HN 0.433 nan 8.380 nan 0.000 0.433 22 R N 0.259 120.904 120.500 0.241 0.000 2.148 22 R HA 0.084 4.427 4.340 0.005 0.000 0.223 22 R C 1.704 178.211 176.300 0.344 0.000 1.088 22 R CA 0.790 57.060 56.100 0.283 0.000 0.985 22 R CB -0.335 30.077 30.300 0.187 0.000 0.880 22 R HN 0.208 nan 8.270 nan 0.000 0.451 23 A N -0.172 122.810 122.820 0.270 0.000 2.081 23 A HA 0.214 4.537 4.320 0.005 0.000 0.214 23 A C 2.000 179.683 177.584 0.165 0.000 1.158 23 A CA 1.028 53.209 52.037 0.239 0.000 0.724 23 A CB 0.049 19.161 19.000 0.186 0.000 0.826 23 A HN 0.275 nan 8.150 nan 0.000 0.463 24 A N -1.192 121.712 122.820 0.140 0.000 1.973 24 A HA 0.144 4.466 4.320 0.005 0.000 0.210 24 A C 2.169 179.791 177.584 0.063 0.000 1.200 24 A CA 1.652 53.734 52.037 0.075 0.000 0.707 24 A CB -0.824 18.207 19.000 0.053 0.000 0.862 24 A HN 0.317 nan 8.150 nan 0.000 0.461 25 T N -0.020 114.604 114.554 0.117 0.000 2.595 25 T HA -0.170 4.183 4.350 0.005 0.000 0.264 25 T C 1.652 176.434 174.700 0.138 0.000 1.058 25 T CA 1.815 63.984 62.100 0.115 0.000 1.166 25 T CB -0.524 68.429 68.868 0.143 0.000 0.863 25 T HN 0.408 nan 8.240 nan 0.000 0.415 26 F N 3.381 123.371 119.950 0.066 0.000 2.065 26 F HA -0.090 4.440 4.527 0.006 0.000 0.298 26 F C -1.024 174.788 175.800 0.020 0.000 1.112 26 F CA 1.059 59.090 58.000 0.051 0.000 1.212 26 F CB -1.502 37.535 39.000 0.062 0.000 0.975 26 F HN 0.167 nan 8.300 nan 0.000 0.476 27 P HA -0.211 nan 4.420 nan 0.000 0.214 27 P C 2.164 179.325 177.300 -0.231 0.000 1.163 27 P CA 2.035 64.999 63.100 -0.227 0.000 0.889 27 P CB -0.174 31.480 31.700 -0.077 0.000 0.790 28 L N -1.140 119.983 121.223 -0.167 0.000 2.141 28 L HA -0.183 4.159 4.340 0.005 0.000 0.209 28 L C 2.636 179.508 176.870 0.004 0.000 1.094 28 L CA 1.445 56.204 54.840 -0.134 0.000 0.763 28 L CB -0.862 41.051 42.059 -0.243 0.000 0.908 28 L HN 0.037 nan 8.230 nan 0.000 0.437 29 Q N -0.708 119.052 119.800 -0.068 0.000 2.119 29 Q HA -0.156 4.187 4.340 0.005 0.000 0.201 29 Q C 2.385 178.306 176.000 -0.131 0.000 0.972 29 Q CA 1.199 56.972 55.803 -0.051 0.000 0.847 29 Q CB -0.094 28.634 28.738 -0.016 0.000 0.903 29 Q HN 0.335 nan 8.270 nan 0.000 0.433 30 V N 1.130 120.865 119.914 -0.297 0.000 2.407 30 V HA -0.206 3.917 4.120 0.005 0.000 0.248 30 V C 1.821 177.807 176.094 -0.179 0.000 1.055 30 V CA 1.374 63.478 62.300 -0.325 0.000 1.049 30 V CB -0.248 31.223 31.823 -0.587 0.000 0.662 30 V HN 0.357 nan 8.190 nan 0.000 0.455 31 L N 0.246 121.392 121.223 -0.128 0.000 2.627 31 L HA 0.294 4.636 4.340 0.005 0.000 0.232 31 L C 1.651 178.404 176.870 -0.195 0.000 1.150 31 L CA 0.765 55.539 54.840 -0.109 0.000 0.917 31 L CB -0.543 41.479 42.059 -0.062 0.000 1.104 31 L HN 0.528 nan 8.230 nan 0.000 0.445 32 G N -0.515 108.188 108.800 -0.161 0.000 2.176 32 G HA2 -0.303 3.659 3.960 0.005 0.000 0.253 32 G HA3 -0.303 3.659 3.960 0.005 0.000 0.253 32 G C 0.104 174.829 174.900 -0.292 0.000 0.979 32 G CA -0.419 44.541 45.100 -0.234 0.000 0.641 32 G HN 0.206 nan 8.290 nan 0.000 0.530 33 F N 1.413 121.256 119.950 -0.179 0.000 2.427 33 F HA 0.449 4.978 4.527 0.003 0.000 0.352 33 F C 0.993 176.730 175.800 -0.105 0.000 1.100 33 F CA -0.624 57.270 58.000 -0.178 0.000 1.191 33 F CB 0.873 39.721 39.000 -0.252 0.000 1.128 33 F HN -0.109 nan 8.300 nan 0.000 0.533 34 E N 4.413 124.668 120.200 0.091 0.000 1.865 34 E HA 0.118 4.471 4.350 0.005 0.000 0.269 34 E C -0.433 176.240 176.600 0.121 0.000 1.177 34 E CA -0.084 56.359 56.400 0.072 0.000 0.932 34 E CB 0.700 30.422 29.700 0.036 0.000 1.066 34 E HN 0.522 nan 8.360 nan 0.000 0.405 35 I N 2.736 123.371 120.570 0.110 0.000 2.321 35 I HA 0.137 4.310 4.170 0.005 0.000 0.291 35 I C -0.628 175.559 176.117 0.117 0.000 0.998 35 I CA -0.589 60.777 61.300 0.110 0.000 1.227 35 I CB 0.682 38.713 38.000 0.052 0.000 1.368 35 I HN 0.033 nan 8.210 nan 0.000 0.466 36 D N 7.902 128.403 120.400 0.168 0.000 2.232 36 D HA 0.429 5.072 4.640 0.005 0.000 0.242 36 D C -0.359 175.994 176.300 0.088 0.000 1.093 36 D CA -0.039 54.052 54.000 0.152 0.000 0.845 36 D CB 2.015 42.974 40.800 0.265 0.000 1.124 36 D HN 0.599 nan 8.370 nan 0.000 0.467 37 A N 2.355 125.214 122.820 0.065 0.000 2.260 37 A HA 0.470 4.792 4.320 0.005 0.000 0.314 37 A C -0.294 177.318 177.584 0.046 0.000 1.257 37 A CA -0.664 51.403 52.037 0.049 0.000 0.871 37 A CB 0.858 19.881 19.000 0.038 0.000 1.166 37 A HN 0.363 nan 8.150 nan 0.000 0.522 38 V N 4.893 124.842 119.914 0.058 0.000 2.318 38 V HA 0.149 4.271 4.120 0.005 0.000 0.271 38 V C -0.413 175.750 176.094 0.114 0.000 1.030 38 V CA -0.872 61.477 62.300 0.082 0.000 0.844 38 V CB 0.725 32.598 31.823 0.082 0.000 1.015 38 V HN 0.838 nan 8.190 nan 0.000 0.460 39 N N 3.377 122.138 118.700 0.102 0.000 2.401 39 N HA 0.067 4.810 4.740 0.005 0.000 0.255 39 N C 1.343 176.943 175.510 0.151 0.000 1.110 39 N CA 0.122 53.250 53.050 0.130 0.000 0.949 39 N CB 1.705 40.259 38.487 0.112 0.000 1.110 39 N HN 0.750 nan 8.380 nan 0.000 0.490 40 S N 0.674 116.455 115.700 0.135 0.000 2.453 40 S HA 0.013 4.486 4.470 0.005 0.000 0.231 40 S C 0.912 175.496 174.600 -0.027 0.000 1.005 40 S CA 0.287 58.489 58.200 0.003 0.000 0.949 40 S CB -0.205 62.906 63.200 -0.148 0.000 0.774 40 S HN 0.431 nan 8.310 nan 0.000 0.510 41 V N -2.361 117.620 119.914 0.112 0.000 3.204 41 V HA 0.640 4.762 4.120 0.005 0.000 0.298 41 V C -1.587 174.697 176.094 0.317 0.000 1.328 41 V CA -1.062 61.381 62.300 0.237 0.000 1.035 41 V CB 1.852 33.856 31.823 0.301 0.000 1.095 41 V HN 0.179 nan 8.190 nan 0.000 0.442 42 Q N 1.578 121.588 119.800 0.350 0.000 2.397 42 Q HA 0.655 4.998 4.340 0.005 0.000 0.260 42 Q C -2.257 173.857 176.000 0.191 0.000 1.002 42 Q CA -0.365 55.598 55.803 0.266 0.000 0.716 42 Q CB 1.431 30.277 28.738 0.180 0.000 1.258 42 Q HN 0.742 nan 8.270 nan 0.000 0.477 43 F N -0.036 119.904 119.950 -0.016 0.000 2.541 43 F HA 0.317 4.846 4.527 0.005 0.000 0.331 43 F C 1.606 177.369 175.800 -0.063 0.000 1.057 43 F CA -0.478 57.526 58.000 0.006 0.000 0.975 43 F CB 1.796 40.820 39.000 0.039 0.000 1.246 43 F HN 0.620 nan 8.300 nan 0.000 0.484 44 S N 0.440 116.204 115.700 0.107 0.000 2.383 44 S HA -0.036 4.437 4.470 0.005 0.000 0.227 44 S C 0.072 174.619 174.600 -0.089 0.000 1.026 44 S CA 1.291 59.479 58.200 -0.021 0.000 0.981 44 S CB -0.860 62.321 63.200 -0.031 0.000 0.818 44 S HN 0.819 nan 8.310 nan 0.000 0.472 45 N N -0.587 118.096 118.700 -0.029 0.000 3.179 45 N HA 0.226 4.969 4.740 0.005 0.000 0.250 45 N C -0.839 174.656 175.510 -0.026 0.000 1.507 45 N CA -0.902 52.046 53.050 -0.170 0.000 0.883 45 N CB 0.221 38.330 38.487 -0.632 0.000 1.435 45 N HN 0.365 nan 8.380 nan 0.000 0.532 46 H N -1.905 117.185 119.070 0.034 0.000 2.607 46 H HA 0.209 4.768 4.556 0.005 0.000 0.367 46 H C 0.180 175.447 175.328 -0.102 0.000 1.181 46 H CA 0.418 56.421 56.048 -0.074 0.000 1.402 46 H CB 0.740 30.468 29.762 -0.058 0.000 1.474 46 H HN 0.815 nan 8.280 nan 0.000 0.596 47 T N -0.865 113.523 114.554 -0.277 0.000 3.400 47 T HA 0.086 4.438 4.350 0.005 0.000 0.254 47 T C 1.479 176.097 174.700 -0.136 0.000 1.153 47 T CA 0.141 61.847 62.100 -0.656 0.000 1.012 47 T CB -0.750 67.447 68.868 -1.120 0.000 0.994 47 T HN 0.718 nan 8.240 nan 0.000 0.555 48 G N -0.640 108.319 108.800 0.265 0.000 2.887 48 G HA2 0.264 4.227 3.960 0.005 0.000 0.211 48 G HA3 0.264 4.227 3.960 0.005 0.000 0.211 48 G C -0.109 174.763 174.900 -0.047 0.000 1.152 48 G CA -0.490 44.690 45.100 0.135 0.000 0.769 48 G HN 0.508 nan 8.290 nan 0.000 0.541 49 Y N -0.285 119.930 120.300 -0.141 0.000 2.298 49 Y HA 0.441 4.994 4.550 0.004 0.000 0.329 49 Y C 1.796 177.695 175.900 -0.002 0.000 1.293 49 Y CA -0.164 57.883 58.100 -0.088 0.000 1.388 49 Y CB 1.232 39.630 38.460 -0.103 0.000 1.309 49 Y HN 0.030 nan 8.280 nan 0.000 0.544 50 A N 0.846 123.701 122.820 0.058 0.000 1.917 50 A HA -0.141 4.181 4.320 0.005 0.000 0.219 50 A C 0.443 177.809 177.584 -0.363 0.000 1.182 50 A CA 1.603 53.506 52.037 -0.224 0.000 0.633 50 A CB -0.701 18.052 19.000 -0.411 0.000 0.819 50 A HN 0.730 nan 8.150 nan 0.000 0.448 51 H N -2.555 116.610 119.070 0.159 0.000 2.771 51 H HA 0.549 5.108 4.556 0.004 0.000 0.367 51 H C -0.802 174.635 175.328 0.182 0.000 1.172 51 H CA -0.323 55.748 56.048 0.037 0.000 1.186 51 H CB 1.201 30.941 29.762 -0.037 0.000 1.790 51 H HN 0.667 nan 8.280 nan 0.000 0.556 52 W N 0.325 121.710 121.300 0.141 0.000 4.071 52 W HA 0.412 5.075 4.660 0.005 0.000 0.274 52 W C -2.010 174.578 176.519 0.115 0.000 1.278 52 W CA -0.826 56.583 57.345 0.107 0.000 1.258 52 W CB 0.797 30.343 29.460 0.143 0.000 1.236 52 W HN 0.301 nan 8.180 nan 0.000 0.530 53 K N 1.908 122.423 120.400 0.192 0.000 2.477 53 K HA 0.854 5.177 4.320 0.005 0.000 0.255 53 K C -0.071 176.397 176.600 -0.220 0.000 0.952 53 K CA -0.620 55.639 56.287 -0.047 0.000 0.826 53 K CB 2.588 35.013 32.500 -0.125 0.000 1.331 53 K HN 0.937 nan 8.250 nan 0.000 0.437 54 G N 0.827 109.284 108.800 -0.572 0.000 2.313 54 G HA2 0.341 4.303 3.960 0.005 0.000 0.296 54 G HA3 0.341 4.303 3.960 0.005 0.000 0.296 54 G C -1.841 172.565 174.900 -0.823 0.000 1.356 54 G CA -0.639 43.898 45.100 -0.937 0.000 0.833 54 G HN 0.311 nan 8.290 nan 0.000 0.552 55 Q N -1.500 117.973 119.800 -0.545 0.000 2.378 55 Q HA 0.800 5.143 4.340 0.005 0.000 0.276 55 Q C -0.019 175.968 176.000 -0.023 0.000 1.083 55 Q CA -0.886 54.791 55.803 -0.210 0.000 0.856 55 Q CB 2.513 31.198 28.738 -0.089 0.000 1.383 55 Q HN 1.489 nan 8.270 nan 0.000 0.458 56 V N -1.540 118.423 119.914 0.083 0.000 2.962 56 V HA 0.710 4.833 4.120 0.005 0.000 0.313 56 V C -1.366 174.770 176.094 0.071 0.000 1.099 56 V CA -1.154 61.231 62.300 0.142 0.000 0.971 56 V CB 1.760 33.685 31.823 0.171 0.000 1.028 56 V HN 0.659 nan 8.190 nan 0.000 0.430 57 L N 3.916 125.158 121.223 0.032 0.000 2.375 57 L HA 0.691 5.034 4.340 0.005 0.000 0.271 57 L C -0.079 176.855 176.870 0.108 0.000 1.107 57 L CA 0.446 55.338 54.840 0.087 0.000 0.806 57 L CB 1.189 43.336 42.059 0.146 0.000 1.146 57 L HN 1.168 nan 8.230 nan 0.000 0.447 58 N N 0.600 119.440 118.700 0.233 0.000 2.453 58 N HA 0.420 5.163 4.740 0.005 0.000 0.290 58 N C 0.480 176.198 175.510 0.347 0.000 1.250 58 N CA -0.272 52.960 53.050 0.304 0.000 0.815 58 N CB 0.958 39.544 38.487 0.165 0.000 1.381 58 N HN 0.459 nan 8.380 nan 0.000 0.510 59 S N -0.208 115.658 115.700 0.277 0.000 2.407 59 S HA -0.284 4.188 4.470 0.005 0.000 0.244 59 S C 0.838 175.453 174.600 0.026 0.000 1.077 59 S CA 1.978 60.219 58.200 0.068 0.000 1.159 59 S CB -0.748 62.475 63.200 0.039 0.000 1.045 59 S HN 0.723 nan 8.310 nan 0.000 0.438 60 D N 1.080 121.514 120.400 0.057 0.000 2.084 60 D HA -0.116 4.526 4.640 0.005 0.000 0.194 60 D C 2.037 178.372 176.300 0.057 0.000 0.990 60 D CA 1.256 55.283 54.000 0.045 0.000 0.826 60 D CB -0.478 40.350 40.800 0.047 0.000 0.971 60 D HN 0.581 nan 8.370 nan 0.000 0.453 61 E N 0.391 120.643 120.200 0.087 0.000 2.077 61 E HA -0.160 4.193 4.350 0.005 0.000 0.193 61 E C 2.166 178.826 176.600 0.101 0.000 0.989 61 E CA 0.345 56.803 56.400 0.096 0.000 0.800 61 E CB -0.119 29.651 29.700 0.118 0.000 0.746 61 E HN 0.090 nan 8.360 nan 0.000 0.452 62 L N 1.315 122.602 121.223 0.107 0.000 2.083 62 L HA -0.217 4.126 4.340 0.005 0.000 0.209 62 L C 2.382 179.263 176.870 0.019 0.000 1.083 62 L CA 1.826 56.691 54.840 0.041 0.000 0.752 62 L CB -0.373 41.575 42.059 -0.184 0.000 0.899 62 L HN 0.082 nan 8.230 nan 0.000 0.433 63 Q N -0.804 119.002 119.800 0.010 0.000 2.079 63 Q HA -0.235 4.107 4.340 0.005 0.000 0.200 63 Q C 2.212 178.275 176.000 0.106 0.000 0.974 63 Q CA 1.734 57.568 55.803 0.052 0.000 0.840 63 Q CB -0.196 28.552 28.738 0.017 0.000 0.898 63 Q HN 0.684 nan 8.270 nan 0.000 0.430 64 E N 0.252 120.495 120.200 0.071 0.000 2.031 64 E HA -0.189 4.164 4.350 0.005 0.000 0.193 64 E C 2.172 178.806 176.600 0.057 0.000 0.994 64 E CA 1.029 57.463 56.400 0.057 0.000 0.800 64 E CB -0.113 29.615 29.700 0.046 0.000 0.752 64 E HN 0.424 nan 8.360 nan 0.000 0.447 65 L N 0.176 121.443 121.223 0.073 0.000 2.081 65 L HA -0.237 4.106 4.340 0.005 0.000 0.212 65 L C 2.604 179.519 176.870 0.074 0.000 1.080 65 L CA 1.495 56.378 54.840 0.071 0.000 0.754 65 L CB -0.502 41.610 42.059 0.088 0.000 0.893 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 Y N 0.813 121.108 120.300 -0.008 0.000 2.293 66 Y HA -0.259 4.294 4.550 0.004 0.000 0.291 66 Y C 2.486 178.386 175.900 -0.000 0.000 1.137 66 Y CA 1.690 59.781 58.100 -0.014 0.000 1.202 66 Y CB -0.061 38.370 38.460 -0.048 0.000 0.990 66 Y HN 0.176 nan 8.280 nan 0.000 0.537 67 E N 0.013 120.170 120.200 -0.072 0.000 2.110 67 E HA -0.104 4.248 4.350 0.005 0.000 0.193 67 E C 2.400 178.910 176.600 -0.150 0.000 0.988 67 E CA 1.667 57.995 56.400 -0.119 0.000 0.804 67 E CB -0.912 28.781 29.700 -0.012 0.000 0.745 67 E HN 0.509 nan 8.360 nan 0.000 0.458 68 G N 0.515 109.256 108.800 -0.098 0.000 2.404 68 G HA2 -0.203 3.760 3.960 0.005 0.000 0.215 68 G HA3 -0.203 3.760 3.960 0.005 0.000 0.215 68 G C 1.630 176.466 174.900 -0.105 0.000 1.174 68 G CA 0.745 45.800 45.100 -0.074 0.000 0.780 68 G HN 0.312 nan 8.290 nan 0.000 0.537 69 L N -0.081 121.059 121.223 -0.138 0.000 2.079 69 L HA -0.074 4.268 4.340 0.005 0.000 0.210 69 L C 2.961 179.718 176.870 -0.189 0.000 1.081 69 L CA 1.257 56.024 54.840 -0.122 0.000 0.752 69 L CB -0.277 41.738 42.059 -0.074 0.000 0.896 69 L HN 0.214 nan 8.230 nan 0.000 0.433 70 R N 0.573 120.865 120.500 -0.347 0.000 2.062 70 R HA -0.118 4.225 4.340 0.005 0.000 0.229 70 R C 2.351 178.564 176.300 -0.146 0.000 1.128 70 R CA 1.072 56.998 56.100 -0.290 0.000 0.960 70 R CB -0.220 29.831 30.300 -0.414 0.000 0.855 70 R HN 0.284 nan 8.270 nan 0.000 0.432 71 L N 1.292 122.439 121.223 -0.125 0.000 2.129 71 L HA -0.189 4.154 4.340 0.005 0.000 0.212 71 L C 1.388 178.223 176.870 -0.057 0.000 1.087 71 L CA 1.144 55.940 54.840 -0.073 0.000 0.757 71 L CB -0.353 41.671 42.059 -0.058 0.000 0.896 71 L HN 0.225 nan 8.230 nan 0.000 0.434 72 N N -0.037 118.626 118.700 -0.062 0.000 2.268 72 N HA -0.028 4.714 4.740 0.005 0.000 0.204 72 N C 0.166 175.649 175.510 -0.045 0.000 1.124 72 N CA 0.104 53.127 53.050 -0.045 0.000 0.838 72 N CB 0.138 38.602 38.487 -0.038 0.000 0.994 72 N HN 0.183 nan 8.380 nan 0.000 0.489 73 N N 0.199 118.867 118.700 -0.053 0.000 2.725 73 N HA -0.184 4.558 4.740 0.005 0.000 0.249 73 N C -0.370 175.111 175.510 -0.047 0.000 1.103 73 N CA 0.605 53.628 53.050 -0.044 0.000 0.707 73 N CB -1.164 37.303 38.487 -0.033 0.000 1.043 73 N HN 0.317 nan 8.380 nan 0.000 0.553 74 M N -0.362 119.207 119.600 -0.051 0.000 2.756 74 M HA 0.181 4.663 4.480 0.005 0.000 0.320 74 M C 0.307 176.609 176.300 0.003 0.000 1.245 74 M CA -0.178 55.090 55.300 -0.054 0.000 0.972 74 M CB 0.194 32.773 32.600 -0.035 0.000 1.327 74 M HN 0.208 nan 8.290 nan 0.000 0.505 75 N N 1.411 120.130 118.700 0.032 0.000 2.908 75 N HA 0.172 4.915 4.740 0.005 0.000 0.316 75 N C -1.110 174.511 175.510 0.186 0.000 1.619 75 N CA -0.381 52.782 53.050 0.188 0.000 1.045 75 N CB 0.162 38.704 38.487 0.091 0.000 1.357 75 N HN 0.263 nan 8.380 nan 0.000 0.501 76 K N 1.408 121.838 120.400 0.051 0.000 2.664 76 K HA 0.287 4.609 4.320 0.005 0.000 0.234 76 K C -1.439 175.091 176.600 -0.116 0.000 0.980 76 K CA -0.448 55.849 56.287 0.017 0.000 0.996 76 K CB 1.029 33.503 32.500 -0.043 0.000 1.190 76 K HN 0.056 nan 8.250 nan 0.000 0.479 77 Y N 0.344 120.678 120.300 0.057 0.000 2.587 77 Y HA 0.220 4.772 4.550 0.004 0.000 0.337 77 Y C 1.004 176.948 175.900 0.075 0.000 1.065 77 Y CA -0.794 57.352 58.100 0.076 0.000 1.126 77 Y CB 1.423 39.935 38.460 0.086 0.000 1.279 77 Y HN 0.461 nan 8.280 nan 0.000 0.489 78 D N -0.024 120.546 120.400 0.284 0.000 2.301 78 D HA 0.013 4.656 4.640 0.005 0.000 0.206 78 D C -0.731 175.603 176.300 0.057 0.000 0.979 78 D CA 1.263 55.376 54.000 0.189 0.000 0.874 78 D CB 0.516 41.503 40.800 0.311 0.000 0.968 78 D HN 0.330 nan 8.370 nan 0.000 0.510 79 Y N -0.542 119.861 120.300 0.172 0.000 2.562 79 Y HA 0.413 4.964 4.550 0.003 0.000 0.345 79 Y C -0.397 175.555 175.900 0.087 0.000 1.045 79 Y CA -1.016 57.159 58.100 0.124 0.000 1.028 79 Y CB 2.086 40.589 38.460 0.072 0.000 1.297 79 Y HN -0.427 nan 8.280 nan 0.000 0.463 80 V N 3.339 123.393 119.914 0.232 0.000 2.588 80 V HA 0.524 4.646 4.120 0.005 0.000 0.304 80 V C -1.415 174.815 176.094 0.227 0.000 1.042 80 V CA -0.684 61.665 62.300 0.082 0.000 0.877 80 V CB 2.056 33.798 31.823 -0.135 0.000 0.996 80 V HN 0.532 nan 8.190 nan 0.000 0.425 81 L N 5.560 126.870 121.223 0.145 0.000 2.376 81 L HA 0.889 5.232 4.340 0.005 0.000 0.275 81 L C -0.030 176.949 176.870 0.182 0.000 0.987 81 L CA 0.311 55.262 54.840 0.186 0.000 0.828 81 L CB 2.043 44.156 42.059 0.089 0.000 1.249 81 L HN 0.888 nan 8.230 nan 0.000 0.409 82 T N 1.138 115.858 114.554 0.277 0.000 2.906 82 T HA 0.960 5.312 4.350 0.005 0.000 0.295 82 T C -0.130 174.700 174.700 0.217 0.000 1.061 82 T CA -0.072 62.178 62.100 0.251 0.000 1.000 82 T CB 1.885 70.946 68.868 0.321 0.000 1.103 82 T HN 0.759 nan 8.240 nan 0.000 0.486 83 G N 0.176 109.097 108.800 0.202 0.000 3.366 83 G HA2 0.395 4.358 3.960 0.005 0.000 0.179 83 G HA3 0.395 4.358 3.960 0.005 0.000 0.179 83 G C -1.138 173.888 174.900 0.209 0.000 1.143 83 G CA -0.847 44.365 45.100 0.187 0.000 0.810 83 G HN 0.863 nan 8.290 nan 0.000 0.697 84 Y N 2.736 123.100 120.300 0.107 0.000 2.770 84 Y HA 0.421 4.974 4.550 0.004 0.000 0.342 84 Y C -0.214 175.744 175.900 0.097 0.000 1.221 84 Y CA 0.344 58.504 58.100 0.101 0.000 1.560 84 Y CB 0.007 38.481 38.460 0.025 0.000 1.213 84 Y HN 0.233 nan 8.280 nan 0.000 0.525 85 T N 7.467 121.726 114.554 -0.492 0.000 2.885 85 T HA 0.391 4.744 4.350 0.005 0.000 0.285 85 T C 0.571 174.876 174.700 -0.657 0.000 1.019 85 T CA -0.949 60.929 62.100 -0.371 0.000 1.010 85 T CB 1.665 70.520 68.868 -0.021 0.000 1.022 85 T HN 0.761 nan 8.240 nan 0.000 0.466 86 R N 0.042 120.283 120.500 -0.432 0.000 2.394 86 R HA 0.353 4.695 4.340 0.005 0.000 0.220 86 R C -0.571 175.681 176.300 -0.079 0.000 0.887 86 R CA -0.358 55.586 56.100 -0.261 0.000 1.034 86 R CB 0.390 30.629 30.300 -0.101 0.000 1.179 86 R HN 0.336 nan 8.270 nan 0.000 0.561 87 D N 1.777 122.151 120.400 -0.043 0.000 2.308 87 D HA 0.128 4.771 4.640 0.005 0.000 0.242 87 D C 0.210 176.534 176.300 0.039 0.000 1.059 87 D CA -0.479 53.541 54.000 0.033 0.000 0.830 87 D CB 2.073 42.927 40.800 0.089 0.000 1.161 87 D HN 0.006 nan 8.370 nan 0.000 0.494 88 K N 1.895 122.300 120.400 0.009 0.000 2.211 88 K HA -0.150 4.172 4.320 0.005 0.000 0.204 88 K C 1.501 178.096 176.600 -0.009 0.000 1.047 88 K CA 1.100 57.372 56.287 -0.024 0.000 0.935 88 K CB 0.216 32.706 32.500 -0.017 0.000 0.728 88 K HN 0.244 nan 8.250 nan 0.000 0.452 89 S N -0.168 115.552 115.700 0.034 0.000 2.345 89 S HA -0.125 4.348 4.470 0.005 0.000 0.219 89 S C 1.652 176.283 174.600 0.051 0.000 1.031 89 S CA 0.853 59.076 58.200 0.039 0.000 0.984 89 S CB -0.417 62.822 63.200 0.065 0.000 0.874 89 S HN 0.458 nan 8.310 nan 0.000 0.451 90 F N 1.774 121.694 119.950 -0.050 0.000 2.102 90 F HA -0.042 4.488 4.527 0.004 0.000 0.298 90 F C 1.945 177.693 175.800 -0.086 0.000 1.105 90 F CA 1.373 59.341 58.000 -0.053 0.000 1.239 90 F CB -0.548 38.430 39.000 -0.038 0.000 0.991 90 F HN 0.263 nan 8.300 nan 0.000 0.474 91 L N 0.437 121.697 121.223 0.062 0.000 2.127 91 L HA -0.132 4.211 4.340 0.005 0.000 0.211 91 L C 2.330 179.106 176.870 -0.156 0.000 1.089 91 L CA 2.005 56.794 54.840 -0.085 0.000 0.757 91 L CB -1.355 40.588 42.059 -0.193 0.000 0.899 91 L HN 0.177 nan 8.230 nan 0.000 0.434 92 A N -1.443 121.297 122.820 -0.134 0.000 1.929 92 A HA -0.197 4.126 4.320 0.005 0.000 0.216 92 A C 2.252 179.732 177.584 -0.174 0.000 1.176 92 A CA 1.729 53.687 52.037 -0.132 0.000 0.628 92 A CB -0.550 18.394 19.000 -0.093 0.000 0.816 92 A HN 0.473 nan 8.150 nan 0.000 0.444 93 M N -0.149 119.315 119.600 -0.226 0.000 2.175 93 M HA -0.040 4.443 4.480 0.005 0.000 0.264 93 M C 1.832 177.912 176.300 -0.367 0.000 1.063 93 M CA 1.475 56.597 55.300 -0.296 0.000 1.119 93 M CB -0.556 31.824 32.600 -0.366 0.000 1.377 93 M HN 0.111 nan 8.290 nan 0.000 0.415 94 V N -1.022 118.656 119.914 -0.394 0.000 2.295 94 V HA -0.246 3.877 4.120 0.005 0.000 0.246 94 V C 2.356 178.266 176.094 -0.306 0.000 1.049 94 V CA 1.753 63.837 62.300 -0.360 0.000 1.024 94 V CB -0.908 30.764 31.823 -0.252 0.000 0.648 94 V HN 0.350 nan 8.190 nan 0.000 0.447 95 V N 0.371 120.151 119.914 -0.223 0.000 2.332 95 V HA -0.293 3.830 4.120 0.005 0.000 0.248 95 V C 2.293 178.274 176.094 -0.189 0.000 1.055 95 V CA 2.293 64.491 62.300 -0.170 0.000 1.038 95 V CB -0.728 31.032 31.823 -0.105 0.000 0.651 95 V HN 0.595 nan 8.190 nan 0.000 0.450 96 D N -0.236 120.042 120.400 -0.204 0.000 2.144 96 D HA -0.106 4.537 4.640 0.005 0.000 0.199 96 D C 2.095 178.230 176.300 -0.275 0.000 0.984 96 D CA 1.286 55.168 54.000 -0.197 0.000 0.834 96 D CB -0.112 40.580 40.800 -0.180 0.000 0.955 96 D HN 0.404 nan 8.370 nan 0.000 0.465 97 I N 0.562 120.897 120.570 -0.393 0.000 2.163 97 I HA -0.217 3.956 4.170 0.005 0.000 0.240 97 I C 2.420 178.299 176.117 -0.398 0.000 1.081 97 I CA 0.630 61.591 61.300 -0.565 0.000 1.353 97 I CB -0.141 37.455 38.000 -0.673 0.000 1.054 97 I HN -0.129 nan 8.210 nan 0.000 0.407 98 V N 0.338 120.033 119.914 -0.366 0.000 2.469 98 V HA -0.317 3.806 4.120 0.005 0.000 0.251 98 V C 2.381 178.359 176.094 -0.192 0.000 1.064 98 V CA 1.792 63.890 62.300 -0.338 0.000 1.066 98 V CB -0.684 30.815 31.823 -0.541 0.000 0.667 98 V HN 0.503 nan 8.190 nan 0.000 0.461 99 Q N -0.581 119.122 119.800 -0.163 0.000 2.230 99 Q HA -0.209 4.133 4.340 0.005 0.000 0.202 99 Q C 2.260 178.219 176.000 -0.067 0.000 0.963 99 Q CA 1.540 57.289 55.803 -0.089 0.000 0.866 99 Q CB 0.109 28.800 28.738 -0.079 0.000 0.931 99 Q HN 0.773 nan 8.270 nan 0.000 0.452 100 E N -0.376 119.770 120.200 -0.091 0.000 2.216 100 E HA -0.045 4.308 4.350 0.005 0.000 0.192 100 E C 1.788 178.399 176.600 0.017 0.000 0.973 100 E CA 0.037 56.421 56.400 -0.028 0.000 0.851 100 E CB 0.178 29.869 29.700 -0.016 0.000 0.804 100 E HN 0.341 nan 8.360 nan 0.000 0.477 101 L N 0.745 121.964 121.223 -0.008 0.000 2.201 101 L HA -0.116 4.226 4.340 0.005 0.000 0.212 101 L C 2.278 179.171 176.870 0.040 0.000 1.105 101 L CA 1.012 55.885 54.840 0.054 0.000 0.775 101 L CB -0.131 41.945 42.059 0.029 0.000 0.913 101 L HN 0.045 nan 8.230 nan 0.000 0.440 102 K N -0.643 119.760 120.400 0.005 0.000 2.305 102 K HA -0.067 4.256 4.320 0.005 0.000 0.199 102 K C 1.992 178.601 176.600 0.016 0.000 1.047 102 K CA 0.476 56.770 56.287 0.011 0.000 0.976 102 K CB 0.175 32.678 32.500 0.005 0.000 0.765 102 K HN 0.376 nan 8.250 nan 0.000 0.474 103 Q N 0.154 119.964 119.800 0.016 0.000 2.137 103 Q HA -0.069 4.274 4.340 0.005 0.000 0.198 103 Q C 1.999 178.015 176.000 0.027 0.000 0.960 103 Q CA 0.812 56.626 55.803 0.018 0.000 0.847 103 Q CB 0.313 29.061 28.738 0.017 0.000 0.915 103 Q HN 0.186 nan 8.270 nan 0.000 0.448 104 Q N 0.322 120.146 119.800 0.040 0.000 2.123 104 Q HA -0.048 4.294 4.340 0.005 0.000 0.199 104 Q C 0.358 176.381 176.000 0.039 0.000 0.966 104 Q CA 0.910 56.741 55.803 0.047 0.000 0.845 104 Q CB 0.103 28.886 28.738 0.075 0.000 0.907 104 Q HN 0.127 nan 8.270 nan 0.000 0.439 105 N N -0.683 118.041 118.700 0.040 0.000 2.621 105 N HA 0.179 4.922 4.740 0.005 0.000 0.271 105 N C -2.501 173.022 175.510 0.022 0.000 1.181 105 N CA -1.555 51.514 53.050 0.032 0.000 0.805 105 N CB 1.561 40.073 38.487 0.043 0.000 1.351 105 N HN -0.280 nan 8.380 nan 0.000 0.539 106 P HA -0.063 nan 4.420 nan 0.000 0.219 106 P C 0.574 177.877 177.300 0.004 0.000 1.146 106 P CA 1.121 64.227 63.100 0.010 0.000 0.808 106 P CB 0.266 31.972 31.700 0.009 0.000 0.779 107 R N -1.275 119.224 120.500 -0.001 0.000 2.313 107 R HA 0.138 4.480 4.340 0.005 0.000 0.199 107 R C 0.868 177.139 176.300 -0.048 0.000 0.958 107 R CA -0.309 55.782 56.100 -0.016 0.000 1.047 107 R CB -0.597 29.698 30.300 -0.007 0.000 0.955 107 R HN 0.248 nan 8.270 nan 0.000 0.481 108 L N 1.413 122.617 121.223 -0.032 0.000 2.485 108 L HA 0.036 4.379 4.340 0.005 0.000 0.275 108 L C -0.518 176.297 176.870 -0.093 0.000 1.207 108 L CA 0.105 54.910 54.840 -0.058 0.000 0.855 108 L CB 0.748 42.813 42.059 0.009 0.000 1.114 108 L HN -0.192 nan 8.230 nan 0.000 0.485 109 V N 6.093 125.876 119.914 -0.218 0.000 2.378 109 V HA 0.176 4.299 4.120 0.005 0.000 0.288 109 V C -0.568 175.569 176.094 0.072 0.000 1.016 109 V CA -0.418 61.789 62.300 -0.156 0.000 0.840 109 V CB 1.111 32.690 31.823 -0.407 0.000 0.994 109 V HN 0.618 nan 8.190 nan 0.000 0.431 110 Y N 5.069 125.367 120.300 -0.004 0.000 2.425 110 Y HA 0.523 5.075 4.550 0.004 0.000 0.347 110 Y C -0.219 175.726 175.900 0.075 0.000 0.976 110 Y CA -0.819 57.305 58.100 0.040 0.000 1.190 110 Y CB 1.291 39.763 38.460 0.020 0.000 1.136 110 Y HN 0.424 nan 8.280 nan 0.000 0.517 111 V N 7.601 127.691 119.914 0.294 0.000 2.348 111 V HA 0.086 4.209 4.120 0.005 0.000 0.270 111 V C -0.170 175.894 176.094 -0.051 0.000 1.037 111 V CA -0.553 61.792 62.300 0.074 0.000 0.872 111 V CB 0.615 32.526 31.823 0.146 0.000 1.002 111 V HN 0.902 nan 8.190 nan 0.000 0.464 112 C N 5.147 124.241 119.300 -0.344 0.000 2.298 112 C HA 0.565 5.028 4.460 0.005 0.000 0.323 112 C C -0.195 174.721 174.990 -0.124 0.000 1.284 112 C CA -0.668 58.166 59.018 -0.306 0.000 1.577 112 C CB 0.685 27.996 27.740 -0.714 0.000 2.249 112 C HN 0.886 nan 8.230 nan 0.000 0.497 113 D N 7.450 127.842 120.400 -0.013 0.000 2.456 113 D HA 0.309 4.952 4.640 0.005 0.000 0.219 113 D C -1.967 174.293 176.300 -0.067 0.000 1.126 113 D CA -2.017 51.966 54.000 -0.027 0.000 0.890 113 D CB 1.261 42.083 40.800 0.036 0.000 1.025 113 D HN 0.525 nan 8.370 nan 0.000 0.511 114 P HA -0.013 nan 4.420 nan 0.000 0.244 114 P C -0.130 176.921 177.300 -0.416 0.000 1.723 114 P CA -0.278 62.499 63.100 -0.538 0.000 1.110 114 P CB -0.107 31.240 31.700 -0.588 0.000 1.972 115 V N 4.207 124.025 119.914 -0.160 0.000 2.450 115 V HA -0.034 4.089 4.120 0.005 0.000 0.281 115 V C 1.743 177.852 176.094 0.025 0.000 1.019 115 V CA 0.762 63.086 62.300 0.041 0.000 1.062 115 V CB 0.048 32.026 31.823 0.259 0.000 0.979 115 V HN 0.393 nan 8.190 nan 0.000 0.477 116 L N 3.657 124.863 121.223 -0.030 0.000 2.713 116 L HA 0.634 4.977 4.340 0.005 0.000 0.223 116 L C 1.017 177.749 176.870 -0.229 0.000 1.040 116 L CA 0.731 55.537 54.840 -0.055 0.000 0.894 116 L CB 0.631 42.606 42.059 -0.139 0.000 1.361 116 L HN 0.816 nan 8.230 nan 0.000 0.490 117 G N -1.368 107.146 108.800 -0.476 0.000 2.325 117 G HA2 0.299 4.262 3.960 0.005 0.000 0.295 117 G HA3 0.299 4.262 3.960 0.005 0.000 0.295 117 G C -2.370 172.160 174.900 -0.617 0.000 1.274 117 G CA -0.249 44.158 45.100 -1.155 0.000 0.857 117 G HN -0.136 nan 8.290 nan 0.000 0.499 118 D N -1.016 118.913 120.400 -0.786 0.000 2.921 118 D HA 0.572 5.215 4.640 0.005 0.000 0.329 118 D C -1.087 174.472 176.300 -1.236 0.000 1.293 118 D CA -0.297 53.263 54.000 -0.733 0.000 0.964 118 D CB 2.041 42.460 40.800 -0.636 0.000 1.435 118 D HN 0.701 nan 8.370 nan 0.000 0.548 119 K N -0.381 119.330 120.400 -1.148 0.000 2.469 119 K HA 0.595 4.918 4.320 0.005 0.000 0.254 119 K C -1.232 174.830 176.600 -0.896 0.000 0.939 119 K CA -0.913 54.817 56.287 -0.928 0.000 0.812 119 K CB 2.313 34.533 32.500 -0.466 0.000 1.301 119 K HN 0.294 nan 8.250 nan 0.000 0.433 120 W N 2.264 123.495 121.300 -0.116 0.000 2.619 120 W HA 0.203 4.866 4.660 0.005 0.000 0.327 120 W C -0.659 175.829 176.519 -0.053 0.000 1.027 120 W CA -0.451 56.853 57.345 -0.068 0.000 1.233 120 W CB 1.304 30.727 29.460 -0.061 0.000 1.370 120 W HN 0.841 nan 8.180 nan 0.000 0.453 121 D N 1.621 122.104 120.400 0.138 0.000 2.983 121 D HA -0.191 4.452 4.640 0.005 0.000 0.225 121 D C 1.270 177.601 176.300 0.052 0.000 1.174 121 D CA 2.408 56.458 54.000 0.083 0.000 0.831 121 D CB -1.133 39.721 40.800 0.089 0.000 1.104 121 D HN 0.880 nan 8.370 nan 0.000 0.421 122 G N -0.008 108.807 108.800 0.026 0.000 2.339 122 G HA2 -0.297 3.666 3.960 0.005 0.000 0.209 122 G HA3 -0.297 3.666 3.960 0.005 0.000 0.209 122 G C 0.070 174.976 174.900 0.011 0.000 1.015 122 G CA 0.236 45.346 45.100 0.017 0.000 0.635 122 G HN 0.484 nan 8.290 nan 0.000 0.499 123 E N 1.358 121.576 120.200 0.030 0.000 2.194 123 E HA 0.516 4.869 4.350 0.005 0.000 0.284 123 E C 0.486 177.056 176.600 -0.050 0.000 1.035 123 E CA 0.143 56.556 56.400 0.022 0.000 0.836 123 E CB 0.595 30.330 29.700 0.058 0.000 1.070 123 E HN 0.461 nan 8.360 nan 0.000 0.401 124 G N 2.232 110.926 108.800 -0.176 0.000 2.400 124 G HA2 0.512 4.475 3.960 0.005 0.000 0.333 124 G HA3 0.512 4.475 3.960 0.005 0.000 0.333 124 G C -0.937 173.581 174.900 -0.636 0.000 1.143 124 G CA -0.380 44.338 45.100 -0.635 0.000 0.914 124 G HN 0.515 nan 8.290 nan 0.000 0.480 125 S N 0.799 116.016 115.700 -0.806 0.000 2.596 125 S HA 0.680 5.152 4.470 0.005 0.000 0.270 125 S C -0.475 173.975 174.600 -0.250 0.000 1.155 125 S CA -0.933 57.096 58.200 -0.285 0.000 0.827 125 S CB 1.509 64.719 63.200 0.017 0.000 1.130 125 S HN 0.549 nan 8.310 nan 0.000 0.467 126 M N 1.876 121.515 119.600 0.065 0.000 2.291 126 M HA 0.377 4.860 4.480 0.005 0.000 0.324 126 M C -0.760 175.623 176.300 0.139 0.000 1.148 126 M CA -0.498 54.849 55.300 0.078 0.000 1.104 126 M CB 0.738 33.436 32.600 0.164 0.000 1.483 126 M HN 0.931 nan 8.290 nan 0.000 0.467 127 Y N -0.559 119.859 120.300 0.196 0.000 2.658 127 Y HA 0.748 5.301 4.550 0.004 0.000 0.273 127 Y C -1.076 174.950 175.900 0.209 0.000 0.992 127 Y CA -0.824 57.383 58.100 0.178 0.000 1.105 127 Y CB 0.386 38.954 38.460 0.179 0.000 1.188 127 Y HN 0.343 nan 8.280 nan 0.000 0.616 128 V N 1.046 121.182 119.914 0.369 0.000 3.147 128 V HA 0.410 4.533 4.120 0.005 0.000 0.299 128 V C -2.562 173.636 176.094 0.173 0.000 1.302 128 V CA -2.307 60.159 62.300 0.277 0.000 1.015 128 V CB 3.069 35.045 31.823 0.255 0.000 1.086 128 V HN 0.116 nan 8.190 nan 0.000 0.437 129 P HA 0.132 nan 4.420 nan 0.000 0.262 129 P C 0.541 177.895 177.300 0.090 0.000 1.182 129 P CA 0.325 63.482 63.100 0.096 0.000 0.761 129 P CB 0.444 32.186 31.700 0.069 0.000 0.795 130 E N 1.997 122.246 120.200 0.082 0.000 2.204 130 E HA -0.199 4.154 4.350 0.005 0.000 0.195 130 E C 1.047 177.680 176.600 0.056 0.000 0.990 130 E CA 1.112 57.554 56.400 0.071 0.000 0.821 130 E CB -0.170 29.567 29.700 0.063 0.000 0.750 130 E HN 0.630 nan 8.360 nan 0.000 0.477 131 D N 0.493 120.920 120.400 0.046 0.000 2.371 131 D HA -0.119 4.523 4.640 0.005 0.000 0.234 131 D C 1.462 177.774 176.300 0.020 0.000 1.049 131 D CA 0.303 54.320 54.000 0.029 0.000 0.907 131 D CB 0.093 40.907 40.800 0.023 0.000 0.891 131 D HN 0.133 nan 8.370 nan 0.000 0.531 132 L N -0.227 121.021 121.223 0.042 0.000 2.298 132 L HA 0.119 4.461 4.340 0.005 0.000 0.209 132 L C 2.047 178.982 176.870 0.107 0.000 1.084 132 L CA 0.349 55.207 54.840 0.030 0.000 0.816 132 L CB -0.661 41.448 42.059 0.084 0.000 0.967 132 L HN 0.056 nan 8.230 nan 0.000 0.460 133 L N 0.758 122.061 121.223 0.134 0.000 2.043 133 L HA -0.138 4.205 4.340 0.005 0.000 0.212 133 L C -0.593 176.333 176.870 0.093 0.000 1.075 133 L CA 2.286 57.205 54.840 0.132 0.000 0.752 133 L CB -1.641 40.445 42.059 0.045 0.000 0.891 133 L HN 0.149 nan 8.230 nan 0.000 0.432 134 P HA -0.088 nan 4.420 nan 0.000 0.216 134 P C 2.104 179.413 177.300 0.016 0.000 1.153 134 P CA 1.239 64.352 63.100 0.023 0.000 0.844 134 P CB 0.032 31.737 31.700 0.008 0.000 0.787 135 V N -1.519 118.384 119.914 -0.018 0.000 2.332 135 V HA -0.285 3.838 4.120 0.005 0.000 0.248 135 V C 2.172 178.230 176.094 -0.061 0.000 1.055 135 V CA 1.834 64.088 62.300 -0.076 0.000 1.038 135 V CB -1.426 30.298 31.823 -0.165 0.000 0.651 135 V HN 0.096 nan 8.190 nan 0.000 0.450 136 Y N 0.492 120.786 120.300 -0.011 0.000 2.114 136 Y HA -0.220 4.333 4.550 0.004 0.000 0.284 136 Y C 2.635 178.521 175.900 -0.023 0.000 1.143 136 Y CA 1.844 59.935 58.100 -0.015 0.000 1.135 136 Y CB -0.212 38.229 38.460 -0.031 0.000 0.980 136 Y HN 0.133 nan 8.280 nan 0.000 0.499 137 K N 0.168 120.654 120.400 0.142 0.000 2.020 137 K HA -0.245 4.078 4.320 0.005 0.000 0.212 137 K C 1.795 178.419 176.600 0.039 0.000 1.050 137 K CA 2.223 58.544 56.287 0.057 0.000 0.929 137 K CB -0.255 32.260 32.500 0.025 0.000 0.714 137 K HN 0.438 nan 8.250 nan 0.000 0.443 138 E N -0.119 120.099 120.200 0.030 0.000 2.230 138 E HA -0.050 4.303 4.350 0.005 0.000 0.192 138 E C 1.685 178.295 176.600 0.016 0.000 0.987 138 E CA 0.645 57.054 56.400 0.016 0.000 0.841 138 E CB 0.362 30.065 29.700 0.005 0.000 0.783 138 E HN 0.130 nan 8.360 nan 0.000 0.481 139 K N -0.130 120.280 120.400 0.018 0.000 2.362 139 K HA 0.132 4.455 4.320 0.005 0.000 0.203 139 K C 2.150 178.783 176.600 0.055 0.000 1.198 139 K CA 0.346 56.642 56.287 0.015 0.000 0.908 139 K CB -0.115 32.372 32.500 -0.022 0.000 1.236 139 K HN -0.032 nan 8.250 nan 0.000 0.487 140 V N 2.012 121.975 119.914 0.082 0.000 2.255 140 V HA -0.165 3.958 4.120 0.005 0.000 0.243 140 V C 2.525 178.715 176.094 0.160 0.000 1.038 140 V CA 1.510 63.921 62.300 0.185 0.000 1.008 140 V CB -0.615 31.380 31.823 0.287 0.000 0.645 140 V HN -0.105 nan 8.190 nan 0.000 0.449 141 V N 0.433 120.416 119.914 0.116 0.000 2.332 141 V HA -0.161 3.962 4.120 0.005 0.000 0.248 141 V C 0.064 176.171 176.094 0.021 0.000 1.055 141 V CA 2.378 64.694 62.300 0.026 0.000 1.038 141 V CB -2.061 29.765 31.823 0.004 0.000 0.651 141 V HN 0.495 nan 8.190 nan 0.000 0.450 142 P HA -0.126 nan 4.420 nan 0.000 0.218 142 P C 1.806 179.139 177.300 0.055 0.000 1.148 142 P CA 1.361 64.484 63.100 0.038 0.000 0.822 142 P CB -0.009 31.712 31.700 0.035 0.000 0.784 143 L N -2.389 118.890 121.223 0.095 0.000 2.446 143 L HA 0.156 4.498 4.340 0.005 0.000 0.219 143 L C 1.166 178.154 176.870 0.198 0.000 1.116 143 L CA -0.344 54.590 54.840 0.158 0.000 0.844 143 L CB -0.432 41.760 42.059 0.221 0.000 0.970 143 L HN -0.095 nan 8.230 nan 0.000 0.457 144 A N -0.359 122.485 122.820 0.040 0.000 2.366 144 A HA 0.109 4.432 4.320 0.005 0.000 0.249 144 A C 0.274 177.828 177.584 -0.049 0.000 1.084 144 A CA -0.104 51.832 52.037 -0.168 0.000 0.794 144 A CB 0.315 19.130 19.000 -0.309 0.000 1.034 144 A HN 0.189 nan 8.150 nan 0.000 0.491 145 D N -0.437 119.930 120.400 -0.056 0.000 2.461 145 D HA 0.218 4.861 4.640 0.005 0.000 0.266 145 D C -0.264 176.043 176.300 0.011 0.000 1.085 145 D CA 0.904 54.911 54.000 0.011 0.000 0.887 145 D CB 0.496 41.321 40.800 0.042 0.000 1.309 145 D HN 0.473 nan 8.370 nan 0.000 0.498 146 I N 2.711 123.263 120.570 -0.029 0.000 2.529 146 I HA 0.291 4.464 4.170 0.005 0.000 0.284 146 I C -0.611 175.464 176.117 -0.069 0.000 1.088 146 I CA -0.760 60.538 61.300 -0.003 0.000 1.062 146 I CB 2.167 40.206 38.000 0.066 0.000 1.218 146 I HN -0.170 nan 8.210 nan 0.000 0.442 147 I N 2.415 122.935 120.570 -0.084 0.000 2.562 147 I HA 0.678 4.851 4.170 0.005 0.000 0.301 147 I C 0.219 176.285 176.117 -0.085 0.000 1.003 147 I CA -0.376 60.852 61.300 -0.120 0.000 1.127 147 I CB 2.207 40.113 38.000 -0.158 0.000 1.304 147 I HN 0.562 nan 8.210 nan 0.000 0.446 148 T N 1.445 115.946 114.554 -0.089 0.000 3.532 148 T HA 0.447 4.800 4.350 0.005 0.000 0.241 148 T C -2.481 172.120 174.700 -0.166 0.000 1.238 148 T CA -1.439 60.599 62.100 -0.103 0.000 1.405 148 T CB -0.138 68.708 68.868 -0.037 0.000 0.971 148 T HN 0.523 nan 8.240 nan 0.000 0.640 149 P HA 0.257 nan 4.420 nan 0.000 0.278 149 P C -0.310 176.874 177.300 -0.192 0.000 1.238 149 P CA -0.397 62.590 63.100 -0.188 0.000 0.794 149 P CB 1.018 32.596 31.700 -0.204 0.000 0.955 150 N N 1.213 119.810 118.700 -0.172 0.000 2.322 150 N HA 0.001 4.744 4.740 0.005 0.000 0.270 150 N C 1.284 176.712 175.510 -0.137 0.000 1.286 150 N CA -0.293 52.660 53.050 -0.161 0.000 0.948 150 N CB -0.278 38.127 38.487 -0.137 0.000 1.164 150 N HN 0.464 nan 8.380 nan 0.000 0.551 151 Q N -1.121 118.612 119.800 -0.112 0.000 2.014 151 Q HA -0.216 4.126 4.340 0.005 0.000 0.207 151 Q C 1.619 177.568 176.000 -0.084 0.000 0.993 151 Q CA 1.692 57.438 55.803 -0.095 0.000 0.850 151 Q CB -0.319 28.376 28.738 -0.072 0.000 0.916 151 Q HN 0.634 nan 8.270 nan 0.000 0.417 152 F N 1.615 121.444 119.950 -0.201 0.000 2.087 152 F HA -0.255 4.275 4.527 0.005 0.000 0.299 152 F C 1.843 177.526 175.800 -0.196 0.000 1.100 152 F CA 2.316 60.193 58.000 -0.206 0.000 1.226 152 F CB -0.216 38.629 39.000 -0.258 0.000 0.983 152 F HN 0.216 nan 8.300 nan 0.000 0.479 153 E N -0.159 119.883 120.200 -0.262 0.000 2.204 153 E HA -0.132 4.221 4.350 0.005 0.000 0.194 153 E C 2.306 178.711 176.600 -0.324 0.000 0.989 153 E CA 0.854 57.045 56.400 -0.349 0.000 0.824 153 E CB -0.395 29.159 29.700 -0.244 0.000 0.756 153 E HN 0.502 nan 8.360 nan 0.000 0.477 154 A N 1.530 124.196 122.820 -0.257 0.000 1.898 154 A HA -0.209 4.113 4.320 0.005 0.000 0.216 154 A C 1.904 179.350 177.584 -0.230 0.000 1.181 154 A CA 1.262 53.168 52.037 -0.219 0.000 0.620 154 A CB -0.267 18.627 19.000 -0.177 0.000 0.819 154 A HN 0.147 nan 8.150 nan 0.000 0.442 155 E N -0.188 119.852 120.200 -0.267 0.000 2.152 155 E HA -0.068 4.285 4.350 0.005 0.000 0.192 155 E C 1.888 178.303 176.600 -0.307 0.000 0.983 155 E CA 0.809 57.051 56.400 -0.263 0.000 0.818 155 E CB -0.219 29.326 29.700 -0.257 0.000 0.758 155 E HN 0.585 nan 8.360 nan 0.000 0.467 156 L N 0.551 121.509 121.223 -0.441 0.000 2.072 156 L HA -0.132 4.211 4.340 0.005 0.000 0.205 156 L C 2.348 179.068 176.870 -0.250 0.000 1.079 156 L CA 0.739 55.336 54.840 -0.405 0.000 0.752 156 L CB -0.140 41.583 42.059 -0.560 0.000 0.906 156 L HN 0.168 nan 8.230 nan 0.000 0.436 157 L N -0.843 120.238 121.223 -0.236 0.000 2.156 157 L HA -0.154 4.189 4.340 0.005 0.000 0.208 157 L C 2.705 179.500 176.870 -0.125 0.000 1.095 157 L CA 1.407 56.148 54.840 -0.164 0.000 0.770 157 L CB -0.323 41.631 42.059 -0.175 0.000 0.914 157 L HN 0.367 nan 8.230 nan 0.000 0.439 158 S N -1.549 114.068 115.700 -0.137 0.000 2.427 158 S HA 0.185 4.658 4.470 0.005 0.000 0.224 158 S C 1.608 176.152 174.600 -0.093 0.000 1.047 158 S CA 0.542 58.679 58.200 -0.105 0.000 0.953 158 S CB 0.644 63.780 63.200 -0.107 0.000 0.824 158 S HN 0.426 nan 8.310 nan 0.000 0.502 159 G N 1.203 109.935 108.800 -0.114 0.000 2.184 159 G HA2 -0.145 3.818 3.960 0.005 0.000 0.206 159 G HA3 -0.145 3.818 3.960 0.005 0.000 0.206 159 G C -0.029 174.818 174.900 -0.088 0.000 0.995 159 G CA -0.361 44.683 45.100 -0.094 0.000 0.651 159 G HN 0.517 nan 8.290 nan 0.000 0.511 160 R N 0.665 121.104 120.500 -0.101 0.000 2.393 160 R HA 0.433 4.776 4.340 0.005 0.000 0.315 160 R C 0.060 176.275 176.300 -0.143 0.000 0.952 160 R CA -0.816 55.227 56.100 -0.096 0.000 0.842 160 R CB 1.767 32.023 30.300 -0.075 0.000 1.163 160 R HN 0.199 nan 8.270 nan 0.000 0.450 161 K N 2.612 122.912 120.400 -0.167 0.000 2.414 161 K HA 0.118 4.441 4.320 0.005 0.000 0.272 161 K C -0.178 176.186 176.600 -0.395 0.000 0.993 161 K CA 0.228 56.345 56.287 -0.283 0.000 0.964 161 K CB 0.541 32.844 32.500 -0.328 0.000 0.925 161 K HN 0.483 nan 8.250 nan 0.000 0.487 162 I N 4.992 125.341 120.570 -0.368 0.000 2.330 162 I HA 0.083 4.256 4.170 0.005 0.000 0.286 162 I C 0.703 176.652 176.117 -0.281 0.000 1.025 162 I CA -0.518 60.620 61.300 -0.270 0.000 1.197 162 I CB 0.855 38.764 38.000 -0.150 0.000 1.358 162 I HN 0.720 nan 8.210 nan 0.000 0.467 163 H N 3.180 122.242 119.070 -0.013 0.000 2.582 163 H HA 0.202 4.761 4.556 0.005 0.000 0.269 163 H C 0.764 176.087 175.328 -0.008 0.000 0.962 163 H CA 0.258 56.301 56.048 -0.008 0.000 1.230 163 H CB 0.672 30.430 29.762 -0.006 0.000 1.445 163 H HN 0.601 nan 8.280 nan 0.000 0.528 164 S N -1.159 114.593 115.700 0.087 0.000 2.776 164 S HA 0.155 4.628 4.470 0.005 0.000 0.292 164 S C 0.835 175.445 174.600 0.016 0.000 1.187 164 S CA -0.833 57.396 58.200 0.048 0.000 0.834 164 S CB 2.804 66.034 63.200 0.049 0.000 1.199 164 S HN 0.104 nan 8.310 nan 0.000 0.514 165 Q N 0.200 120.007 119.800 0.011 0.000 2.170 165 Q HA -0.116 4.227 4.340 0.005 0.000 0.203 165 Q C 1.627 177.627 176.000 0.000 0.000 0.976 165 Q CA 1.610 57.414 55.803 0.002 0.000 0.858 165 Q CB -0.193 28.546 28.738 0.002 0.000 0.907 165 Q HN 0.802 nan 8.270 nan 0.000 0.433 166 E N 0.229 120.432 120.200 0.006 0.000 2.031 166 E HA -0.207 4.146 4.350 0.005 0.000 0.193 166 E C 1.806 178.406 176.600 -0.000 0.000 0.994 166 E CA 1.327 57.730 56.400 0.006 0.000 0.800 166 E CB 0.066 29.773 29.700 0.011 0.000 0.752 166 E HN 0.412 nan 8.360 nan 0.000 0.447 167 E N 0.280 120.480 120.200 -0.001 0.000 2.204 167 E HA -0.174 4.179 4.350 0.005 0.000 0.195 167 E C 1.931 178.507 176.600 -0.039 0.000 0.990 167 E CA 0.695 57.084 56.400 -0.018 0.000 0.821 167 E CB -0.053 29.634 29.700 -0.023 0.000 0.750 167 E HN 0.216 nan 8.360 nan 0.000 0.477 168 A N 1.405 124.203 122.820 -0.037 0.000 1.845 168 A HA -0.164 4.159 4.320 0.005 0.000 0.215 168 A C 2.198 179.759 177.584 -0.038 0.000 1.195 168 A CA 1.037 53.045 52.037 -0.048 0.000 0.616 168 A CB -0.728 18.248 19.000 -0.040 0.000 0.832 168 A HN 0.136 nan 8.150 nan 0.000 0.443 169 L N -0.930 120.282 121.223 -0.018 0.000 2.079 169 L HA -0.216 4.127 4.340 0.005 0.000 0.210 169 L C 2.844 179.714 176.870 0.000 0.000 1.081 169 L CA 1.840 56.679 54.840 -0.002 0.000 0.752 169 L CB -0.535 41.529 42.059 0.008 0.000 0.896 169 L HN 0.489 nan 8.230 nan 0.000 0.433 170 R N 0.020 120.515 120.500 -0.008 0.000 2.092 170 R HA -0.122 4.221 4.340 0.005 0.000 0.231 170 R C 2.159 178.447 176.300 -0.021 0.000 1.119 170 R CA 1.212 57.308 56.100 -0.007 0.000 0.970 170 R CB -0.053 30.241 30.300 -0.010 0.000 0.864 170 R HN 0.180 nan 8.270 nan 0.000 0.440 171 V N 1.177 121.065 119.914 -0.043 0.000 2.427 171 V HA -0.241 3.882 4.120 0.005 0.000 0.248 171 V C 2.423 178.469 176.094 -0.080 0.000 1.051 171 V CA 1.700 63.959 62.300 -0.068 0.000 1.048 171 V CB -0.306 31.462 31.823 -0.093 0.000 0.666 171 V HN 0.366 nan 8.190 nan 0.000 0.456 172 M N -0.485 119.069 119.600 -0.076 0.000 2.086 172 M HA -0.189 4.294 4.480 0.005 0.000 0.261 172 M C 2.003 178.262 176.300 -0.069 0.000 1.067 172 M CA 1.910 57.134 55.300 -0.126 0.000 1.116 172 M CB -0.674 31.873 32.600 -0.088 0.000 1.348 172 M HN 0.299 nan 8.290 nan 0.000 0.407 173 D N 0.416 120.852 120.400 0.059 0.000 2.123 173 D HA -0.167 4.476 4.640 0.005 0.000 0.196 173 D C 1.932 178.279 176.300 0.079 0.000 0.992 173 D CA 1.432 55.514 54.000 0.137 0.000 0.833 173 D CB -0.235 40.610 40.800 0.076 0.000 0.954 173 D HN 0.354 nan 8.370 nan 0.000 0.455 174 M N -0.209 119.397 119.600 0.011 0.000 2.086 174 M HA -0.130 4.353 4.480 0.005 0.000 0.261 174 M C 2.293 178.578 176.300 -0.024 0.000 1.067 174 M CA 1.090 56.385 55.300 -0.009 0.000 1.116 174 M CB -0.269 32.312 32.600 -0.033 0.000 1.348 174 M HN 0.027 nan 8.290 nan 0.000 0.407 175 L N -1.165 120.011 121.223 -0.078 0.000 2.083 175 L HA -0.252 4.091 4.340 0.005 0.000 0.209 175 L C 2.655 179.472 176.870 -0.087 0.000 1.083 175 L CA 0.997 55.766 54.840 -0.119 0.000 0.752 175 L CB -1.021 40.919 42.059 -0.199 0.000 0.899 175 L HN 0.372 nan 8.230 nan 0.000 0.433 176 H N -0.052 119.002 119.070 -0.028 0.000 2.290 176 H HA -0.141 4.418 4.556 0.006 0.000 0.298 176 H C 2.620 177.939 175.328 -0.016 0.000 1.087 176 H CA 1.897 57.934 56.048 -0.019 0.000 1.291 176 H CB -0.409 29.345 29.762 -0.014 0.000 1.369 176 H HN 0.401 nan 8.280 nan 0.000 0.492 177 S N 0.461 116.234 115.700 0.121 0.000 2.400 177 S HA -0.187 4.285 4.470 0.005 0.000 0.232 177 S C 2.234 176.855 174.600 0.036 0.000 1.025 177 S CA 1.392 59.627 58.200 0.059 0.000 0.993 177 S CB -0.510 62.712 63.200 0.037 0.000 0.808 177 S HN 0.302 nan 8.310 nan 0.000 0.478 178 M N 0.883 120.496 119.600 0.022 0.000 2.296 178 M HA 0.135 4.618 4.480 0.005 0.000 0.265 178 M C 2.023 178.333 176.300 0.015 0.000 1.064 178 M CA 1.440 56.744 55.300 0.007 0.000 1.109 178 M CB -0.275 32.317 32.600 -0.014 0.000 1.396 178 M HN 0.697 nan 8.290 nan 0.000 0.430 179 G N -0.980 107.837 108.800 0.027 0.000 4.432 179 G HA2 0.014 3.976 3.960 0.005 0.000 0.158 179 G HA3 0.014 3.976 3.960 0.005 0.000 0.158 179 G C -2.491 172.438 174.900 0.048 0.000 1.637 179 G CA -0.593 44.526 45.100 0.032 0.000 0.900 179 G HN 0.207 nan 8.290 nan 0.000 0.292 180 P HA 0.298 nan 4.420 nan 0.000 0.268 180 P C -0.632 176.767 177.300 0.164 0.000 1.204 180 P CA 0.303 63.432 63.100 0.049 0.000 0.768 180 P CB 1.361 33.048 31.700 -0.021 0.000 0.842 181 D N 0.601 121.092 120.400 0.152 0.000 2.347 181 D HA 0.010 4.652 4.640 0.005 0.000 0.213 181 D C 0.170 176.639 176.300 0.281 0.000 0.985 181 D CA 1.167 55.281 54.000 0.190 0.000 0.879 181 D CB 0.102 40.944 40.800 0.069 0.000 0.919 181 D HN 0.338 nan 8.370 nan 0.000 0.526 182 T N 0.612 115.283 114.554 0.195 0.000 2.815 182 T HA 0.478 4.831 4.350 0.005 0.000 0.289 182 T C -0.335 174.396 174.700 0.050 0.000 1.000 182 T CA -0.517 61.680 62.100 0.162 0.000 0.958 182 T CB 2.474 71.414 68.868 0.120 0.000 0.944 182 T HN -0.339 nan 8.240 nan 0.000 0.442 183 V N 4.285 124.193 119.914 -0.009 0.000 2.443 183 V HA 0.511 4.634 4.120 0.005 0.000 0.293 183 V C -0.546 175.514 176.094 -0.058 0.000 1.021 183 V CA -0.724 61.494 62.300 -0.136 0.000 0.848 183 V CB 1.891 33.481 31.823 -0.388 0.000 0.998 183 V HN 0.725 nan 8.190 nan 0.000 0.424 184 V N 6.262 126.153 119.914 -0.038 0.000 2.444 184 V HA 0.487 4.609 4.120 0.005 0.000 0.294 184 V C -0.066 175.961 176.094 -0.111 0.000 1.022 184 V CA -0.473 61.819 62.300 -0.014 0.000 0.850 184 V CB 2.037 33.926 31.823 0.111 0.000 0.992 184 V HN 0.703 nan 8.190 nan 0.000 0.426 185 I N 4.854 125.354 120.570 -0.116 0.000 2.278 185 I HA 0.090 4.263 4.170 0.005 0.000 0.296 185 I C 1.859 177.843 176.117 -0.222 0.000 1.121 185 I CA -0.038 61.167 61.300 -0.159 0.000 1.267 185 I CB 1.287 39.216 38.000 -0.118 0.000 1.447 185 I HN 0.873 nan 8.210 nan 0.000 0.509 186 T N 1.079 115.406 114.554 -0.378 0.000 2.869 186 T HA -0.103 4.250 4.350 0.005 0.000 0.270 186 T C 0.680 175.172 174.700 -0.347 0.000 1.082 186 T CA 0.942 62.664 62.100 -0.630 0.000 1.123 186 T CB -0.227 68.144 68.868 -0.830 0.000 0.856 186 T HN 0.644 nan 8.240 nan 0.000 0.499 187 S N -0.441 115.131 115.700 -0.213 0.000 2.558 187 S HA 0.572 5.045 4.470 0.005 0.000 0.277 187 S C -1.079 173.459 174.600 -0.104 0.000 1.143 187 S CA -0.357 57.765 58.200 -0.129 0.000 0.865 187 S CB 1.647 64.775 63.200 -0.121 0.000 1.102 187 S HN 1.178 nan 8.310 nan 0.000 0.454 188 S N 0.174 115.832 115.700 -0.069 0.000 2.543 188 S HA 0.530 5.003 4.470 0.005 0.000 0.274 188 S C -1.520 173.061 174.600 -0.031 0.000 1.149 188 S CA -0.506 57.660 58.200 -0.057 0.000 0.866 188 S CB 1.373 64.541 63.200 -0.052 0.000 1.111 188 S HN 0.968 nan 8.310 nan 0.000 0.457 189 D N 1.941 122.325 120.400 -0.027 0.000 2.690 189 D HA 0.238 4.880 4.640 0.005 0.000 0.236 189 D C 0.452 176.760 176.300 0.013 0.000 1.218 189 D CA -0.396 53.601 54.000 -0.005 0.000 0.829 189 D CB -0.457 40.336 40.800 -0.012 0.000 1.009 189 D HN 0.530 nan 8.370 nan 0.000 0.482 190 L N 0.000 121.230 121.223 0.012 0.000 2.476 190 L HA 0.235 4.578 4.340 0.005 0.000 0.264 190 L C -1.798 175.089 176.870 0.028 0.000 1.224 190 L CA -1.670 53.181 54.840 0.019 0.000 0.821 190 L CB -0.034 42.031 42.059 0.010 0.000 1.101 190 L HN -0.122 nan 8.230 nan 0.000 0.488 191 P HA 0.059 nan 4.420 nan 0.000 0.271 191 P C -1.052 176.255 177.300 0.012 0.000 1.216 191 P CA -0.137 62.975 63.100 0.021 0.000 0.776 191 P CB 1.028 32.736 31.700 0.014 0.000 0.881 192 S N 2.834 118.538 115.700 0.006 0.000 2.532 192 S HA 0.477 4.949 4.470 0.005 0.000 0.299 192 S C -2.208 172.341 174.600 -0.085 0.000 1.105 192 S CA -1.860 56.320 58.200 -0.034 0.000 1.018 192 S CB 1.000 64.189 63.200 -0.019 0.000 1.021 192 S HN 0.260 nan 8.310 nan 0.000 0.483 193 P HA 0.112 nan 4.420 nan 0.000 0.285 193 P C -0.099 177.099 177.300 -0.170 0.000 1.521 193 P CA 0.395 63.432 63.100 -0.104 0.000 0.792 193 P CB -0.167 31.485 31.700 -0.081 0.000 1.613 194 Q N -1.045 118.592 119.800 -0.272 0.000 2.073 194 Q HA 0.365 4.708 4.340 0.005 0.000 0.215 194 Q C 0.510 176.309 176.000 -0.336 0.000 0.776 194 Q CA 0.015 55.556 55.803 -0.436 0.000 1.008 194 Q CB 1.510 29.711 28.738 -0.896 0.000 1.196 194 Q HN 0.339 nan 8.270 nan 0.000 0.458 195 G N -0.292 108.437 108.800 -0.117 0.000 2.353 195 G HA2 -0.125 3.838 3.960 0.005 0.000 0.424 195 G HA3 -0.125 3.838 3.960 0.005 0.000 0.424 195 G C -0.089 174.896 174.900 0.142 0.000 1.320 195 G CA -0.249 44.892 45.100 0.067 0.000 0.995 195 G HN -0.050 nan 8.290 nan 0.000 0.580 196 S N -0.051 115.733 115.700 0.141 0.000 2.425 196 S HA -0.028 4.444 4.470 0.005 0.000 0.225 196 S C 1.541 176.222 174.600 0.135 0.000 1.024 196 S CA 1.261 59.529 58.200 0.112 0.000 0.951 196 S CB -0.163 63.079 63.200 0.070 0.000 0.796 196 S HN 0.986 nan 8.310 nan 0.000 0.498 197 N N 0.814 119.609 118.700 0.157 0.000 2.652 197 N HA 0.073 4.816 4.740 0.005 0.000 0.259 197 N C -1.117 174.341 175.510 -0.087 0.000 1.240 197 N CA 0.007 53.083 53.050 0.043 0.000 0.951 197 N CB -0.707 37.772 38.487 -0.013 0.000 1.281 197 N HN 0.272 nan 8.380 nan 0.000 0.507 198 Y N 0.147 120.455 120.300 0.014 0.000 2.373 198 Y HA 0.396 4.948 4.550 0.004 0.000 0.336 198 Y C -0.196 175.708 175.900 0.007 0.000 0.979 198 Y CA -1.525 56.583 58.100 0.013 0.000 1.080 198 Y CB 1.508 39.973 38.460 0.009 0.000 1.190 198 Y HN 0.091 nan 8.280 nan 0.000 0.446 199 L N 2.595 123.867 121.223 0.082 0.000 2.343 199 L HA 0.750 5.093 4.340 0.005 0.000 0.275 199 L C -0.998 175.918 176.870 0.076 0.000 1.056 199 L CA -0.600 54.270 54.840 0.051 0.000 0.804 199 L CB 0.800 42.863 42.059 0.007 0.000 1.203 199 L HN 0.289 nan 8.230 nan 0.000 0.440 200 I N 3.159 123.755 120.570 0.044 0.000 2.460 200 I HA 0.523 4.696 4.170 0.005 0.000 0.298 200 I C -0.173 175.951 176.117 0.011 0.000 0.989 200 I CA -0.658 60.666 61.300 0.039 0.000 1.173 200 I CB 1.735 39.752 38.000 0.028 0.000 1.338 200 I HN 0.445 nan 8.210 nan 0.000 0.456 201 V N 6.857 126.786 119.914 0.026 0.000 2.555 201 V HA 0.543 4.665 4.120 0.005 0.000 0.302 201 V C -0.133 175.975 176.094 0.022 0.000 1.038 201 V CA -0.601 61.709 62.300 0.016 0.000 0.887 201 V CB 2.481 34.351 31.823 0.078 0.000 0.991 201 V HN 0.454 nan 8.190 nan 0.000 0.434 202 L N 3.744 124.968 121.223 0.002 0.000 2.385 202 L HA 0.859 5.202 4.340 0.005 0.000 0.273 202 L C 0.318 177.201 176.870 0.022 0.000 0.990 202 L CA -0.371 54.475 54.840 0.010 0.000 0.821 202 L CB 2.213 44.266 42.059 -0.010 0.000 1.279 202 L HN 0.768 nan 8.230 nan 0.000 0.412 203 G N 0.391 109.218 108.800 0.046 0.000 2.482 203 G HA2 0.614 4.576 3.960 0.005 0.000 0.317 203 G HA3 0.614 4.576 3.960 0.005 0.000 0.317 203 G C -1.394 173.550 174.900 0.073 0.000 1.241 203 G CA -0.439 44.700 45.100 0.066 0.000 0.967 203 G HN 0.390 nan 8.290 nan 0.000 0.482 204 S N 0.146 115.907 115.700 0.102 0.000 2.689 204 S HA 0.490 4.963 4.470 0.005 0.000 0.274 204 S C -1.100 173.650 174.600 0.251 0.000 1.176 204 S CA -0.623 57.684 58.200 0.178 0.000 1.014 204 S CB 1.480 64.827 63.200 0.245 0.000 1.071 204 S HN 0.775 nan 8.310 nan 0.000 0.478 205 Q N 3.736 123.632 119.800 0.159 0.000 2.337 205 Q HA 0.543 4.886 4.340 0.005 0.000 0.270 205 Q C -1.163 174.838 176.000 0.002 0.000 1.043 205 Q CA -0.742 55.136 55.803 0.125 0.000 0.794 205 Q CB 1.263 30.061 28.738 0.100 0.000 1.281 205 Q HN 0.674 nan 8.270 nan 0.000 0.446 206 R N 2.981 123.440 120.500 -0.069 0.000 2.393 206 R HA 0.598 4.941 4.340 0.005 0.000 0.310 206 R C -0.797 175.474 176.300 -0.048 0.000 0.968 206 R CA -0.515 55.501 56.100 -0.140 0.000 0.867 206 R CB 1.537 31.669 30.300 -0.280 0.000 1.124 206 R HN 0.706 nan 8.270 nan 0.000 0.450 207 R N 0.822 121.301 120.500 -0.035 0.000 2.663 207 R HA 0.389 4.732 4.340 0.005 0.000 0.267 207 R C -1.328 174.964 176.300 -0.013 0.000 1.038 207 R CA -1.301 54.793 56.100 -0.010 0.000 0.886 207 R CB 1.390 31.697 30.300 0.010 0.000 1.249 207 R HN 0.601 nan 8.270 nan 0.000 0.463 208 R N 0.862 121.358 120.500 -0.006 0.000 2.346 208 R HA 0.361 4.703 4.340 0.005 0.000 0.311 208 R C -0.775 175.525 176.300 -0.000 0.000 0.983 208 R CA -0.851 55.245 56.100 -0.006 0.000 0.880 208 R CB 0.762 31.058 30.300 -0.006 0.000 1.100 208 R HN 0.772 nan 8.270 nan 0.000 0.453 209 N N 2.980 121.680 118.700 -0.000 0.000 2.413 209 N HA 0.293 5.036 4.740 0.005 0.000 0.266 209 N C -2.034 173.478 175.510 0.003 0.000 1.238 209 N CA -2.002 51.050 53.050 0.003 0.000 0.972 209 N CB -0.007 38.482 38.487 0.003 0.000 1.210 209 N HN 0.251 nan 8.380 nan 0.000 0.547 210 P HA -0.287 nan 4.420 nan 0.000 0.218 210 P C 1.102 178.403 177.300 0.002 0.000 1.165 210 P CA 2.935 66.037 63.100 0.003 0.000 0.922 210 P CB -0.277 31.425 31.700 0.004 0.000 0.794 211 A N -1.683 121.138 122.820 0.001 0.000 1.948 211 A HA 0.062 4.384 4.320 0.005 0.000 0.220 211 A C 1.905 179.488 177.584 -0.001 0.000 1.177 211 A CA 2.212 54.249 52.037 -0.000 0.000 0.636 211 A CB -1.361 17.638 19.000 -0.001 0.000 0.815 211 A HN 0.363 nan 8.150 nan 0.000 0.449 212 G N -2.463 106.336 108.800 -0.001 0.000 2.183 212 G HA2 -0.109 3.854 3.960 0.005 0.000 0.168 212 G HA3 -0.109 3.854 3.960 0.005 0.000 0.168 212 G C 0.158 175.056 174.900 -0.004 0.000 1.008 212 G CA 0.185 45.283 45.100 -0.002 0.000 0.677 212 G HN 0.753 nan 8.290 nan 0.000 0.498 213 S N 0.350 116.047 115.700 -0.005 0.000 2.523 213 S HA 0.509 4.982 4.470 0.005 0.000 0.275 213 S C 0.589 175.182 174.600 -0.011 0.000 1.281 213 S CA -0.388 57.807 58.200 -0.008 0.000 1.050 213 S CB 2.206 65.402 63.200 -0.007 0.000 0.937 213 S HN 0.595 nan 8.310 nan 0.000 0.492 214 V N 5.183 125.088 119.914 -0.016 0.000 2.387 214 V HA 0.231 4.354 4.120 0.005 0.000 0.260 214 V C 0.476 176.552 176.094 -0.029 0.000 1.054 214 V CA -0.254 62.032 62.300 -0.024 0.000 0.967 214 V CB -0.078 31.728 31.823 -0.029 0.000 1.036 214 V HN 0.724 nan 8.190 nan 0.000 0.481 215 V N 3.469 123.366 119.914 -0.029 0.000 3.103 215 V HA 0.793 4.916 4.120 0.005 0.000 0.318 215 V C -0.491 175.577 176.094 -0.043 0.000 1.114 215 V CA -1.053 61.229 62.300 -0.030 0.000 1.020 215 V CB 2.225 34.039 31.823 -0.016 0.000 1.085 215 V HN 0.795 nan 8.190 nan 0.000 0.446 216 M N 2.153 121.730 119.600 -0.039 0.000 2.267 216 M HA 0.575 5.058 4.480 0.005 0.000 0.289 216 M C -1.088 175.205 176.300 -0.012 0.000 1.043 216 M CA -0.333 54.941 55.300 -0.044 0.000 0.928 216 M CB 1.803 34.358 32.600 -0.075 0.000 1.613 216 M HN 1.071 nan 8.290 nan 0.000 0.450 217 E N 4.720 124.924 120.200 0.006 0.000 2.166 217 E HA 0.540 4.893 4.350 0.005 0.000 0.275 217 E C -1.423 175.199 176.600 0.036 0.000 0.941 217 E CA -0.587 55.824 56.400 0.020 0.000 0.784 217 E CB 1.493 31.208 29.700 0.024 0.000 1.115 217 E HN 0.764 nan 8.360 nan 0.000 0.399 218 R N 3.418 123.937 120.500 0.032 0.000 2.621 218 R HA 0.483 4.826 4.340 0.005 0.000 0.292 218 R C -0.807 175.511 176.300 0.030 0.000 0.969 218 R CA -0.705 55.419 56.100 0.040 0.000 0.887 218 R CB 1.289 31.610 30.300 0.036 0.000 1.180 218 R HN 0.562 nan 8.270 nan 0.000 0.450 219 I N -1.926 118.665 120.570 0.036 0.000 3.042 219 I HA 0.660 4.833 4.170 0.005 0.000 0.310 219 I C -0.913 175.221 176.117 0.028 0.000 1.117 219 I CA -1.000 60.317 61.300 0.027 0.000 1.003 219 I CB 2.144 40.161 38.000 0.029 0.000 1.228 219 I HN 0.529 nan 8.210 nan 0.000 0.443 220 R N 3.948 124.460 120.500 0.021 0.000 2.621 220 R HA 0.817 5.160 4.340 0.005 0.000 0.284 220 R C -1.990 174.324 176.300 0.022 0.000 0.998 220 R CA -0.734 55.379 56.100 0.021 0.000 0.895 220 R CB 1.834 32.141 30.300 0.011 0.000 1.195 220 R HN 0.893 nan 8.270 nan 0.000 0.450 221 M N 3.106 122.727 119.600 0.035 0.000 2.263 221 M HA 0.291 4.774 4.480 0.005 0.000 0.295 221 M C -1.621 174.716 176.300 0.061 0.000 1.028 221 M CA -0.823 54.502 55.300 0.042 0.000 0.921 221 M CB 2.505 35.137 32.600 0.053 0.000 1.601 221 M HN 0.535 nan 8.290 nan 0.000 0.440 222 D N 3.930 124.372 120.400 0.070 0.000 2.373 222 D HA 0.531 5.174 4.640 0.005 0.000 0.227 222 D C -0.786 175.659 176.300 0.241 0.000 1.091 222 D CA 0.012 54.095 54.000 0.138 0.000 0.840 222 D CB 1.109 41.940 40.800 0.051 0.000 1.060 222 D HN 0.371 nan 8.370 nan 0.000 0.502 223 I N 1.684 122.397 120.570 0.239 0.000 2.404 223 I HA 0.340 4.512 4.170 0.005 0.000 0.293 223 I C 0.552 176.632 176.117 -0.063 0.000 0.992 223 I CA -1.069 60.312 61.300 0.135 0.000 1.149 223 I CB 1.603 39.646 38.000 0.072 0.000 1.315 223 I HN 0.123 nan 8.210 nan 0.000 0.446 224 R N 5.504 125.830 120.500 -0.290 0.000 2.643 224 R HA 0.212 4.555 4.340 0.005 0.000 0.270 224 R C -0.516 175.568 176.300 -0.359 0.000 1.061 224 R CA -0.217 55.398 56.100 -0.809 0.000 1.107 224 R CB 0.701 30.687 30.300 -0.523 0.000 0.999 224 R HN 0.537 nan 8.270 nan 0.000 0.460 225 K N 2.159 122.347 120.400 -0.353 0.000 2.144 225 K HA 0.253 4.575 4.320 0.005 0.000 0.270 225 K C -0.857 175.701 176.600 -0.072 0.000 1.005 225 K CA -0.689 55.513 56.287 -0.142 0.000 0.932 225 K CB 1.818 34.255 32.500 -0.104 0.000 1.021 225 K HN 0.249 nan 8.250 nan 0.000 0.462 226 V N 2.218 122.138 119.914 0.010 0.000 2.398 226 V HA 0.003 4.125 4.120 0.005 0.000 0.286 226 V C -0.072 176.062 176.094 0.067 0.000 1.026 226 V CA -0.619 61.719 62.300 0.063 0.000 0.868 226 V CB 1.397 33.317 31.823 0.162 0.000 0.982 226 V HN 0.714 nan 8.190 nan 0.000 0.443 227 D N 4.309 124.728 120.400 0.033 0.000 2.598 227 D HA 0.431 5.074 4.640 0.005 0.000 0.231 227 D C 0.083 176.367 176.300 -0.026 0.000 1.127 227 D CA 0.739 54.742 54.000 0.005 0.000 1.126 227 D CB -0.168 40.631 40.800 -0.003 0.000 1.124 227 D HN 0.826 nan 8.370 nan 0.000 0.485 228 A N 0.853 123.645 122.820 -0.046 0.000 2.567 228 A HA 0.494 4.816 4.320 0.005 0.000 0.291 228 A C -1.563 175.874 177.584 -0.244 0.000 1.048 228 A CA -0.708 51.199 52.037 -0.216 0.000 0.661 228 A CB 1.212 19.962 19.000 -0.417 0.000 1.288 228 A HN 0.015 nan 8.150 nan 0.000 0.424 229 V N 1.644 121.338 119.914 -0.366 0.000 2.326 229 V HA 0.538 4.661 4.120 0.005 0.000 0.281 229 V C -0.893 174.982 176.094 -0.365 0.000 1.015 229 V CA -0.064 62.104 62.300 -0.221 0.000 0.823 229 V CB 0.242 32.009 31.823 -0.093 0.000 1.009 229 V HN 0.650 nan 8.190 nan 0.000 0.436 230 F N 3.598 123.535 119.950 -0.022 0.000 2.410 230 F HA 0.793 5.323 4.527 0.005 0.000 0.324 230 F C 0.215 175.963 175.800 -0.087 0.000 1.093 230 F CA -0.802 57.174 58.000 -0.039 0.000 1.028 230 F CB 1.728 40.718 39.000 -0.016 0.000 1.309 230 F HN 0.150 nan 8.300 nan 0.000 0.499 231 V N -0.092 119.876 119.914 0.089 0.000 2.711 231 V HA 0.624 4.747 4.120 0.005 0.000 0.304 231 V C 0.129 176.203 176.094 -0.034 0.000 1.097 231 V CA -0.407 61.821 62.300 -0.119 0.000 0.906 231 V CB 1.046 32.540 31.823 -0.548 0.000 1.015 231 V HN 0.993 nan 8.190 nan 0.000 0.427 232 G N 3.288 112.079 108.800 -0.015 0.000 2.231 232 G HA2 -0.262 3.701 3.960 0.005 0.000 0.206 232 G HA3 -0.262 3.701 3.960 0.005 0.000 0.206 232 G C 0.908 175.850 174.900 0.070 0.000 0.996 232 G CA 0.895 46.022 45.100 0.045 0.000 0.645 232 G HN 1.094 nan 8.290 nan 0.000 0.498 233 T N -1.025 113.569 114.554 0.066 0.000 2.821 233 T HA 0.183 4.535 4.350 0.005 0.000 0.267 233 T C 2.451 177.225 174.700 0.123 0.000 1.046 233 T CA 1.929 64.075 62.100 0.077 0.000 1.139 233 T CB -0.562 68.343 68.868 0.061 0.000 0.871 233 T HN 1.159 nan 8.240 nan 0.000 0.454 234 G N 1.336 110.188 108.800 0.088 0.000 2.402 234 G HA2 0.102 4.065 3.960 0.005 0.000 0.216 234 G HA3 0.102 4.065 3.960 0.005 0.000 0.216 234 G C 1.917 176.897 174.900 0.132 0.000 1.162 234 G CA 0.728 45.878 45.100 0.083 0.000 0.777 234 G HN 0.706 nan 8.290 nan 0.000 0.539 235 A N 0.427 123.313 122.820 0.109 0.000 1.902 235 A HA 0.067 4.389 4.320 0.005 0.000 0.217 235 A C 2.340 179.995 177.584 0.118 0.000 1.181 235 A CA 1.659 53.763 52.037 0.112 0.000 0.623 235 A CB -0.441 18.618 19.000 0.099 0.000 0.818 235 A HN 0.442 nan 8.150 nan 0.000 0.443 236 L N -1.511 119.783 121.223 0.118 0.000 2.083 236 L HA -0.052 4.290 4.340 0.005 0.000 0.209 236 L C 2.140 179.076 176.870 0.109 0.000 1.083 236 L CA 1.994 56.890 54.840 0.093 0.000 0.752 236 L CB -0.761 41.345 42.059 0.078 0.000 0.899 236 L HN 0.453 nan 8.230 nan 0.000 0.433 237 F N -0.030 119.935 119.950 0.025 0.000 2.113 237 F HA -0.168 4.361 4.527 0.004 0.000 0.297 237 F C 2.329 178.145 175.800 0.028 0.000 1.103 237 F CA 1.631 59.651 58.000 0.034 0.000 1.248 237 F CB -0.270 38.745 39.000 0.024 0.000 0.999 237 F HN 0.142 nan 8.300 nan 0.000 0.475 238 A N 0.361 123.402 122.820 0.369 0.000 1.902 238 A HA -0.105 4.217 4.320 0.005 0.000 0.217 238 A C 2.331 179.960 177.584 0.075 0.000 1.181 238 A CA 1.692 53.868 52.037 0.233 0.000 0.623 238 A CB -1.504 17.586 19.000 0.150 0.000 0.818 238 A HN 0.518 nan 8.150 nan 0.000 0.443 239 A N -0.524 122.309 122.820 0.022 0.000 1.845 239 A HA -0.150 4.173 4.320 0.005 0.000 0.215 239 A C 2.149 179.617 177.584 -0.193 0.000 1.195 239 A CA 2.146 54.124 52.037 -0.097 0.000 0.616 239 A CB -0.547 18.409 19.000 -0.074 0.000 0.832 239 A HN 0.412 nan 8.150 nan 0.000 0.443 240 M N -1.068 118.447 119.600 -0.142 0.000 2.202 240 M HA -0.100 4.383 4.480 0.005 0.000 0.262 240 M C 2.104 178.339 176.300 -0.110 0.000 1.063 240 M CA 1.080 56.280 55.300 -0.166 0.000 1.097 240 M CB -1.531 31.065 32.600 -0.008 0.000 1.382 240 M HN 0.421 nan 8.290 nan 0.000 0.413 241 L N 0.462 121.642 121.223 -0.072 0.000 2.046 241 L HA -0.125 4.218 4.340 0.005 0.000 0.208 241 L C 2.313 179.191 176.870 0.013 0.000 1.077 241 L CA 1.448 56.301 54.840 0.023 0.000 0.747 241 L CB -0.903 41.218 42.059 0.104 0.000 0.896 241 L HN 0.261 nan 8.230 nan 0.000 0.432 242 L N -1.000 120.172 121.223 -0.086 0.000 2.042 242 L HA -0.236 4.107 4.340 0.005 0.000 0.210 242 L C 2.397 179.066 176.870 -0.335 0.000 1.076 242 L CA 1.703 56.436 54.840 -0.179 0.000 0.749 242 L CB -0.394 41.469 42.059 -0.326 0.000 0.893 242 L HN 0.360 nan 8.230 nan 0.000 0.432 243 A N -0.704 121.817 122.820 -0.498 0.000 1.872 243 A HA -0.222 4.101 4.320 0.005 0.000 0.214 243 A C 1.837 179.277 177.584 -0.240 0.000 1.187 243 A CA 1.526 53.227 52.037 -0.559 0.000 0.614 243 A CB -1.182 17.334 19.000 -0.806 0.000 0.826 243 A HN 0.673 nan 8.150 nan 0.000 0.442 244 W N 0.625 121.959 121.300 0.056 0.000 2.467 244 W HA -0.080 4.580 4.660 0.000 0.000 0.275 244 W C 2.655 179.261 176.519 0.146 0.000 1.239 244 W CA 1.327 58.742 57.345 0.116 0.000 1.266 244 W CB -0.242 29.276 29.460 0.096 0.000 1.112 244 W HN 0.492 nan 8.180 nan 0.000 0.576 245 T N -3.640 111.105 114.554 0.317 0.000 2.951 245 T HA -0.220 4.133 4.350 0.005 0.000 0.268 245 T C 1.402 176.259 174.700 0.262 0.000 1.073 245 T CA 1.538 63.802 62.100 0.273 0.000 1.134 245 T CB -0.591 68.414 68.868 0.228 0.000 0.884 245 T HN 0.227 nan 8.240 nan 0.000 0.479 246 H N 1.615 120.784 119.070 0.166 0.000 2.357 246 H HA 0.104 4.666 4.556 0.010 0.000 0.301 246 H C 2.272 177.654 175.328 0.089 0.000 1.082 246 H CA 1.830 57.990 56.048 0.188 0.000 1.342 246 H CB -0.086 29.809 29.762 0.222 0.000 1.389 246 H HN 0.326 nan 8.280 nan 0.000 0.511 247 K N -0.184 120.256 120.400 0.067 0.000 2.076 247 K HA -0.059 4.264 4.320 0.005 0.000 0.204 247 K C -0.059 176.312 176.600 -0.381 0.000 1.051 247 K CA 1.206 57.370 56.287 -0.205 0.000 0.949 247 K CB 0.181 32.559 32.500 -0.204 0.000 0.726 247 K HN 0.439 nan 8.250 nan 0.000 0.443 248 H N -0.012 119.172 119.070 0.191 0.000 2.340 248 H HA 0.255 4.811 4.556 -0.000 0.000 0.233 248 H C -2.179 173.215 175.328 0.109 0.000 1.435 248 H CA -2.212 53.913 56.048 0.129 0.000 1.389 248 H CB 1.155 30.997 29.762 0.132 0.000 1.491 248 H HN 0.137 nan 8.280 nan 0.000 0.518 249 P HA -0.148 nan 4.420 nan 0.000 0.216 249 P C 0.986 178.347 177.300 0.102 0.000 1.153 249 P CA 1.274 64.436 63.100 0.104 0.000 0.858 249 P CB 0.479 32.207 31.700 0.047 0.000 0.789 250 N N -1.444 117.313 118.700 0.095 0.000 2.251 250 N HA 0.041 4.784 4.740 0.005 0.000 0.217 250 N C -0.074 175.480 175.510 0.074 0.000 1.124 250 N CA 0.211 53.304 53.050 0.072 0.000 0.843 250 N CB -0.215 38.302 38.487 0.051 0.000 1.024 250 N HN 0.080 nan 8.380 nan 0.000 0.501 251 N N 1.428 120.189 118.700 0.102 0.000 2.727 251 N HA 0.087 4.830 4.740 0.005 0.000 0.252 251 N C 0.517 176.075 175.510 0.080 0.000 1.283 251 N CA -0.299 52.794 53.050 0.071 0.000 0.782 251 N CB 0.795 39.309 38.487 0.046 0.000 1.199 251 N HN -0.038 nan 8.380 nan 0.000 0.520 252 L N 3.268 124.534 121.223 0.072 0.000 2.191 252 L HA 0.031 4.374 4.340 0.005 0.000 0.212 252 L C 2.171 179.071 176.870 0.050 0.000 1.103 252 L CA 1.752 56.640 54.840 0.081 0.000 0.769 252 L CB -0.156 41.952 42.059 0.081 0.000 0.908 252 L HN 0.462 nan 8.230 nan 0.000 0.438 253 K N -1.405 119.006 120.400 0.018 0.000 2.097 253 K HA -0.113 4.210 4.320 0.005 0.000 0.205 253 K C 1.794 178.362 176.600 -0.054 0.000 1.050 253 K CA 1.585 57.865 56.287 -0.012 0.000 0.938 253 K CB 0.019 32.505 32.500 -0.023 0.000 0.718 253 K HN 0.271 nan 8.250 nan 0.000 0.442 254 V N 1.007 120.872 119.914 -0.082 0.000 2.407 254 V HA -0.124 3.999 4.120 0.005 0.000 0.245 254 V C 2.374 178.385 176.094 -0.139 0.000 1.041 254 V CA 1.661 63.848 62.300 -0.188 0.000 1.040 254 V CB -0.329 31.277 31.823 -0.361 0.000 0.671 254 V HN 0.475 nan 8.190 nan 0.000 0.455 255 A N -0.757 122.080 122.820 0.029 0.000 1.883 255 A HA -0.280 4.043 4.320 0.005 0.000 0.217 255 A C 2.356 179.961 177.584 0.035 0.000 1.186 255 A CA 2.441 54.574 52.037 0.160 0.000 0.624 255 A CB -1.158 17.980 19.000 0.229 0.000 0.822 255 A HN 0.585 nan 8.150 nan 0.000 0.444 256 C N -1.187 118.118 119.300 0.009 0.000 2.446 256 C HA -0.030 4.433 4.460 0.005 0.000 0.277 256 C C 2.644 177.580 174.990 -0.091 0.000 1.275 256 C CA 1.028 60.035 59.018 -0.017 0.000 1.727 256 C CB -1.267 26.503 27.740 0.051 0.000 2.010 256 C HN 0.703 nan 8.230 nan 0.000 0.486 257 E N 0.695 120.826 120.200 -0.114 0.000 2.085 257 E HA -0.215 4.138 4.350 0.005 0.000 0.194 257 E C 2.204 178.669 176.600 -0.226 0.000 0.994 257 E CA 1.296 57.606 56.400 -0.149 0.000 0.801 257 E CB -0.014 29.594 29.700 -0.154 0.000 0.743 257 E HN 0.583 nan 8.360 nan 0.000 0.453 258 K N -0.293 119.890 120.400 -0.363 0.000 2.031 258 K HA -0.069 4.254 4.320 0.005 0.000 0.205 258 K C 2.304 178.685 176.600 -0.364 0.000 1.049 258 K CA 1.511 57.448 56.287 -0.583 0.000 0.939 258 K CB -0.142 31.534 32.500 -1.374 0.000 0.717 258 K HN 0.051 nan 8.250 nan 0.000 0.438 259 T N 1.331 115.742 114.554 -0.240 0.000 2.580 259 T HA -0.166 4.187 4.350 0.005 0.000 0.265 259 T C 2.008 176.577 174.700 -0.219 0.000 1.063 259 T CA 1.650 63.655 62.100 -0.158 0.000 1.170 259 T CB -0.397 68.220 68.868 -0.418 0.000 0.863 259 T HN -0.067 nan 8.240 nan 0.000 0.418 260 V N 1.380 121.167 119.914 -0.212 0.000 2.324 260 V HA -0.201 3.922 4.120 0.005 0.000 0.250 260 V C 2.732 178.787 176.094 -0.064 0.000 1.060 260 V CA 1.993 64.250 62.300 -0.072 0.000 1.042 260 V CB -0.783 31.044 31.823 0.007 0.000 0.650 260 V HN 0.455 nan 8.190 nan 0.000 0.450 261 S N -0.715 114.917 115.700 -0.112 0.000 2.368 261 S HA -0.194 4.279 4.470 0.005 0.000 0.224 261 S C 2.080 176.641 174.600 -0.064 0.000 1.029 261 S CA 1.866 59.977 58.200 -0.148 0.000 0.988 261 S CB -0.389 62.728 63.200 -0.138 0.000 0.838 261 S HN 0.686 nan 8.310 nan 0.000 0.462 262 T N 2.783 117.359 114.554 0.037 0.000 2.684 262 T HA -0.029 4.323 4.350 0.005 0.000 0.267 262 T C 1.759 176.504 174.700 0.075 0.000 1.036 262 T CA 1.036 63.222 62.100 0.144 0.000 1.148 262 T CB -0.486 68.487 68.868 0.175 0.000 0.863 262 T HN 0.206 nan 8.240 nan 0.000 0.436 263 L N 0.000 121.234 121.223 0.018 0.000 2.079 263 L HA -0.189 4.154 4.340 0.005 0.000 0.210 263 L C 2.463 179.310 176.870 -0.038 0.000 1.081 263 L CA 1.645 56.484 54.840 -0.001 0.000 0.752 263 L CB -0.394 41.686 42.059 0.035 0.000 0.896 263 L HN 0.423 nan 8.230 nan 0.000 0.433 264 H N -1.234 117.747 119.070 -0.149 0.000 2.270 264 H HA -0.194 4.365 4.556 0.005 0.000 0.299 264 H C 2.332 177.553 175.328 -0.180 0.000 1.077 264 H CA 2.017 57.940 56.048 -0.208 0.000 1.294 264 H CB 0.004 29.574 29.762 -0.321 0.000 1.371 264 H HN 0.295 nan 8.280 nan 0.000 0.491 265 H N -0.585 118.492 119.070 0.011 0.000 2.387 265 H HA -0.108 4.450 4.556 0.004 0.000 0.299 265 H C 2.569 177.829 175.328 -0.113 0.000 1.099 265 H CA 1.447 57.469 56.048 -0.045 0.000 1.315 265 H CB -0.379 29.412 29.762 0.048 0.000 1.380 265 H HN 0.290 nan 8.280 nan 0.000 0.513 266 V N 1.305 121.222 119.914 0.005 0.000 2.307 266 V HA -0.199 3.924 4.120 0.005 0.000 0.245 266 V C 2.819 178.808 176.094 -0.175 0.000 1.045 266 V CA 1.220 63.482 62.300 -0.063 0.000 1.024 266 V CB -0.536 31.248 31.823 -0.065 0.000 0.651 266 V HN 0.261 nan 8.190 nan 0.000 0.449 267 L N -0.560 120.491 121.223 -0.287 0.000 2.093 267 L HA -0.179 4.164 4.340 0.005 0.000 0.208 267 L C 2.594 179.283 176.870 -0.302 0.000 1.085 267 L CA 1.380 55.945 54.840 -0.460 0.000 0.755 267 L CB -0.644 41.083 42.059 -0.553 0.000 0.904 267 L HN 0.355 nan 8.230 nan 0.000 0.435 268 Q N 0.648 120.263 119.800 -0.307 0.000 2.084 268 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 268 Q C 2.297 178.237 176.000 -0.100 0.000 0.978 268 Q CA 1.626 57.285 55.803 -0.239 0.000 0.844 268 Q CB -0.140 28.384 28.738 -0.356 0.000 0.898 268 Q HN 0.257 nan 8.270 nan 0.000 0.426 269 R N -1.269 119.186 120.500 -0.076 0.000 2.115 269 R HA -0.055 4.287 4.340 0.005 0.000 0.226 269 R C 1.651 177.947 176.300 -0.007 0.000 1.100 269 R CA 1.633 57.718 56.100 -0.024 0.000 0.980 269 R CB -0.080 30.214 30.300 -0.011 0.000 0.875 269 R HN 0.251 nan 8.270 nan 0.000 0.445 270 T N 1.154 115.691 114.554 -0.029 0.000 2.857 270 T HA -0.094 4.259 4.350 0.005 0.000 0.266 270 T C 1.602 176.386 174.700 0.140 0.000 1.048 270 T CA 1.019 63.145 62.100 0.042 0.000 1.139 270 T CB -0.101 68.760 68.868 -0.012 0.000 0.874 270 T HN 0.137 nan 8.240 nan 0.000 0.455 271 I N 1.395 122.046 120.570 0.135 0.000 2.286 271 I HA -0.074 4.099 4.170 0.005 0.000 0.245 271 I C 2.268 178.443 176.117 0.097 0.000 1.104 271 I CA 1.495 62.912 61.300 0.195 0.000 1.397 271 I CB -0.400 37.716 38.000 0.194 0.000 1.072 271 I HN 0.188 nan 8.210 nan 0.000 0.417 272 Q N -1.310 118.523 119.800 0.056 0.000 2.230 272 Q HA -0.164 4.178 4.340 0.005 0.000 0.202 272 Q C 2.296 178.321 176.000 0.041 0.000 0.963 272 Q CA 1.393 57.220 55.803 0.040 0.000 0.866 272 Q CB -0.247 28.507 28.738 0.025 0.000 0.931 272 Q HN 0.575 nan 8.270 nan 0.000 0.452 273 C N -0.469 118.860 119.300 0.048 0.000 2.618 273 C HA 0.299 4.762 4.460 0.005 0.000 0.264 273 C C 2.201 177.225 174.990 0.057 0.000 1.334 273 C CA 0.426 59.472 59.018 0.047 0.000 1.731 273 C CB -0.702 27.065 27.740 0.045 0.000 1.852 273 C HN 0.549 nan 8.230 nan 0.000 0.566 274 A N -0.213 122.649 122.820 0.069 0.000 2.014 274 A HA 0.098 4.421 4.320 0.005 0.000 0.210 274 A C 2.187 179.794 177.584 0.038 0.000 1.188 274 A CA 0.574 52.650 52.037 0.064 0.000 0.731 274 A CB -0.319 18.734 19.000 0.088 0.000 0.858 274 A HN 0.576 nan 8.150 nan 0.000 0.464 275 K N 0.110 120.532 120.400 0.037 0.000 2.057 275 K HA -0.017 4.305 4.320 0.005 0.000 0.206 275 K C 2.203 178.815 176.600 0.020 0.000 1.050 275 K CA 1.079 57.380 56.287 0.023 0.000 0.935 275 K CB -0.226 32.288 32.500 0.024 0.000 0.715 275 K HN 0.406 nan 8.250 nan 0.000 0.439 276 A N 1.011 123.846 122.820 0.025 0.000 1.969 276 A HA -0.214 4.109 4.320 0.005 0.000 0.218 276 A C 2.048 179.645 177.584 0.022 0.000 1.169 276 A CA 1.326 53.376 52.037 0.022 0.000 0.635 276 A CB -0.343 18.671 19.000 0.023 0.000 0.810 276 A HN 0.309 nan 8.150 nan 0.000 0.445 277 Q N -0.842 118.974 119.800 0.026 0.000 2.049 277 Q HA 0.031 4.374 4.340 0.005 0.000 0.198 277 Q C 2.114 178.126 176.000 0.020 0.000 0.971 277 Q CA 1.277 57.096 55.803 0.026 0.000 0.833 277 Q CB -0.266 28.493 28.738 0.036 0.000 0.896 277 Q HN 0.600 nan 8.270 nan 0.000 0.434 278 A N -0.023 122.806 122.820 0.015 0.000 2.067 278 A HA 0.298 4.621 4.320 0.005 0.000 0.217 278 A C 0.990 178.578 177.584 0.006 0.000 1.156 278 A CA 0.907 52.948 52.037 0.007 0.000 0.683 278 A CB -0.765 18.233 19.000 -0.003 0.000 0.808 278 A HN 0.521 nan 8.150 nan 0.000 0.455 279 G N -0.019 108.786 108.800 0.009 0.000 2.785 279 G HA2 -0.154 3.809 3.960 0.005 0.000 0.685 279 G HA3 -0.154 3.809 3.960 0.005 0.000 0.685 279 G C -0.520 174.383 174.900 0.005 0.000 1.480 279 G CA -0.320 44.785 45.100 0.008 0.000 0.915 279 G HN 0.759 nan 8.290 nan 0.000 0.576 280 E N 0.235 120.438 120.200 0.005 0.000 3.072 280 E HA 0.308 4.661 4.350 0.005 0.000 0.241 280 E C 1.078 177.679 176.600 0.001 0.000 0.962 280 E CA 0.827 57.229 56.400 0.004 0.000 0.955 280 E CB -0.446 29.256 29.700 0.005 0.000 0.899 280 E HN 2.320 nan 8.360 nan 0.000 0.547 281 G N 1.526 110.325 108.800 -0.001 0.000 3.347 281 G HA2 0.023 3.986 3.960 0.005 0.000 0.597 281 G HA3 0.023 3.986 3.960 0.005 0.000 0.597 281 G C -0.078 174.818 174.900 -0.007 0.000 0.831 281 G CA -0.277 44.820 45.100 -0.005 0.000 0.778 281 G HN 1.587 nan 8.290 nan 0.000 0.459 282 V N -0.443 119.463 119.914 -0.013 0.000 2.350 282 V HA 0.406 4.529 4.120 0.005 0.000 0.287 282 V C -0.335 175.744 176.094 -0.024 0.000 1.753 282 V CA -0.665 61.624 62.300 -0.017 0.000 0.765 282 V CB -0.129 31.686 31.823 -0.014 0.000 1.290 282 V HN 1.448 nan 8.190 nan 0.000 0.372 283 R N 2.980 123.459 120.500 -0.035 0.000 2.459 283 R HA 0.623 4.966 4.340 0.005 0.000 0.281 283 R C -2.592 173.675 176.300 -0.055 0.000 1.050 283 R CA -1.515 54.555 56.100 -0.050 0.000 1.055 283 R CB 1.312 31.576 30.300 -0.060 0.000 1.045 283 R HN 0.648 nan 8.270 nan 0.000 0.495 284 P HA 0.010 nan 4.420 nan 0.000 0.276 284 P C -0.347 176.897 177.300 -0.093 0.000 1.230 284 P CA -0.090 62.970 63.100 -0.066 0.000 0.776 284 P CB 0.880 32.538 31.700 -0.070 0.000 0.888 285 S N 3.649 119.306 115.700 -0.071 0.000 2.600 285 S HA 0.212 4.684 4.470 0.005 0.000 0.265 285 S C -1.680 172.825 174.600 -0.160 0.000 1.325 285 S CA -0.897 57.243 58.200 -0.100 0.000 1.002 285 S CB -0.184 62.985 63.200 -0.051 0.000 0.921 285 S HN 0.252 nan 8.310 nan 0.000 0.554 286 P HA -0.115 nan 4.420 nan 0.000 0.219 286 P C 1.488 178.562 177.300 -0.377 0.000 1.146 286 P CA 1.096 63.927 63.100 -0.449 0.000 0.808 286 P CB 0.008 31.193 31.700 -0.858 0.000 0.779 287 M N -0.797 118.695 119.600 -0.180 0.000 2.156 287 M HA -0.171 4.312 4.480 0.005 0.000 0.264 287 M C 1.750 178.129 176.300 0.133 0.000 1.067 287 M CA 1.766 57.183 55.300 0.196 0.000 1.131 287 M CB -0.300 32.491 32.600 0.319 0.000 1.368 287 M HN -0.134 nan 8.290 nan 0.000 0.416 288 Q N 0.097 119.935 119.800 0.063 0.000 2.369 288 Q HA -0.022 4.321 4.340 0.005 0.000 0.206 288 Q C 1.411 177.463 176.000 0.087 0.000 0.963 288 Q CA 0.772 56.616 55.803 0.068 0.000 0.894 288 Q CB 0.052 28.809 28.738 0.033 0.000 0.965 288 Q HN 0.526 nan 8.270 nan 0.000 0.475 289 L N 0.579 121.840 121.223 0.064 0.000 2.667 289 L HA 0.113 4.455 4.340 0.005 0.000 0.232 289 L C 0.212 177.255 176.870 0.287 0.000 1.138 289 L CA -0.297 54.616 54.840 0.121 0.000 0.921 289 L CB 0.356 42.313 42.059 -0.171 0.000 1.180 289 L HN 0.069 nan 8.230 nan 0.000 0.487 290 E N 1.670 122.024 120.200 0.256 0.000 2.452 290 E HA 0.062 4.415 4.350 0.005 0.000 0.261 290 E C 0.037 176.824 176.600 0.311 0.000 0.987 290 E CA 0.153 56.752 56.400 0.332 0.000 0.926 290 E CB 0.837 30.745 29.700 0.348 0.000 0.934 290 E HN 0.208 nan 8.360 nan 0.000 0.452 291 L N 3.753 125.148 121.223 0.286 0.000 2.578 291 L HA -0.079 4.264 4.340 0.005 0.000 0.279 291 L C 1.240 178.100 176.870 -0.016 0.000 1.227 291 L CA 0.312 55.210 54.840 0.097 0.000 0.900 291 L CB 0.119 42.196 42.059 0.029 0.000 1.144 291 L HN 0.129 nan 8.230 nan 0.000 0.496 292 R N 3.736 124.205 120.500 -0.052 0.000 4.164 292 R HA 0.045 4.387 4.340 0.005 0.000 0.195 292 R C 0.687 176.873 176.300 -0.191 0.000 1.712 292 R CA -0.286 55.762 56.100 -0.087 0.000 1.457 292 R CB -0.163 30.123 30.300 -0.023 0.000 1.387 292 R HN 0.662 nan 8.270 nan 0.000 0.785 293 M N 1.540 120.870 119.600 -0.451 0.000 2.126 293 M HA -0.202 4.280 4.480 0.005 0.000 0.259 293 M C 2.052 178.222 176.300 -0.215 0.000 1.073 293 M CA 1.932 56.988 55.300 -0.406 0.000 1.103 293 M CB -0.491 31.610 32.600 -0.831 0.000 1.284 293 M HN 0.269 nan 8.290 nan 0.000 0.420 294 V N -1.468 118.208 119.914 -0.397 0.000 2.688 294 V HA -0.242 3.880 4.120 0.005 0.000 0.256 294 V C 1.673 177.731 176.094 -0.060 0.000 1.084 294 V CA 1.797 63.898 62.300 -0.332 0.000 1.103 294 V CB -1.440 30.163 31.823 -0.366 0.000 0.688 294 V HN 0.569 nan 8.190 nan 0.000 0.480 295 Q N 1.078 120.846 119.800 -0.053 0.000 2.435 295 Q HA 0.147 4.489 4.340 0.005 0.000 0.207 295 Q C 1.856 177.871 176.000 0.025 0.000 0.956 295 Q CA 1.130 56.930 55.803 -0.004 0.000 0.917 295 Q CB -0.004 28.729 28.738 -0.009 0.000 0.997 295 Q HN 0.726 nan 8.270 nan 0.000 0.497 296 S N -0.252 115.475 115.700 0.045 0.000 2.574 296 S HA 0.138 4.610 4.470 0.005 0.000 0.242 296 S C 1.093 175.757 174.600 0.107 0.000 0.982 296 S CA -0.404 57.832 58.200 0.060 0.000 0.977 296 S CB 0.268 63.495 63.200 0.045 0.000 0.814 296 S HN 0.262 nan 8.310 nan 0.000 0.464 297 K N 2.484 122.982 120.400 0.163 0.000 2.020 297 K HA -0.113 4.210 4.320 0.005 0.000 0.212 297 K C 2.079 178.722 176.600 0.072 0.000 1.050 297 K CA 1.330 57.721 56.287 0.173 0.000 0.929 297 K CB -0.081 32.557 32.500 0.231 0.000 0.714 297 K HN 0.215 nan 8.250 nan 0.000 0.443 298 R N 0.248 120.780 120.500 0.054 0.000 2.120 298 R HA -0.108 4.235 4.340 0.005 0.000 0.234 298 R C 1.806 178.115 176.300 0.015 0.000 1.123 298 R CA 1.538 57.654 56.100 0.026 0.000 0.975 298 R CB -0.087 30.219 30.300 0.010 0.000 0.866 298 R HN 0.358 nan 8.270 nan 0.000 0.446 299 D N 0.242 120.648 120.400 0.010 0.000 2.183 299 D HA -0.072 4.571 4.640 0.005 0.000 0.203 299 D C 1.825 178.183 176.300 0.096 0.000 0.969 299 D CA 0.934 54.934 54.000 -0.001 0.000 0.842 299 D CB 0.096 40.895 40.800 -0.003 0.000 0.957 299 D HN 0.259 nan 8.370 nan 0.000 0.484 300 I N 1.146 121.776 120.570 0.100 0.000 2.233 300 I HA -0.179 3.994 4.170 0.005 0.000 0.243 300 I C 2.250 178.473 176.117 0.176 0.000 1.093 300 I CA 0.832 62.210 61.300 0.131 0.000 1.380 300 I CB -0.155 37.866 38.000 0.034 0.000 1.067 300 I HN -0.077 nan 8.210 nan 0.000 0.413 301 E N 0.364 120.624 120.200 0.100 0.000 2.038 301 E HA -0.251 4.102 4.350 0.005 0.000 0.195 301 E C 0.425 177.160 176.600 0.225 0.000 1.000 301 E CA 1.329 57.796 56.400 0.112 0.000 0.803 301 E CB -0.060 29.670 29.700 0.050 0.000 0.750 301 E HN 0.294 nan 8.360 nan 0.000 0.448 302 D N 0.138 120.634 120.400 0.160 0.000 2.468 302 D HA 0.178 4.821 4.640 0.005 0.000 0.272 302 D C -2.788 173.547 176.300 0.058 0.000 1.221 302 D CA -2.181 51.897 54.000 0.131 0.000 0.860 302 D CB 0.786 41.631 40.800 0.074 0.000 1.190 302 D HN -0.214 nan 8.370 nan 0.000 0.509 303 P HA 0.046 nan 4.420 nan 0.000 0.263 303 P C -0.294 177.014 177.300 0.012 0.000 1.195 303 P CA 0.011 63.142 63.100 0.052 0.000 0.762 303 P CB 0.582 32.296 31.700 0.024 0.000 0.799 304 E N 3.945 124.179 120.200 0.056 0.000 2.223 304 E HA 0.098 4.451 4.350 0.005 0.000 0.282 304 E C -0.154 176.545 176.600 0.165 0.000 1.046 304 E CA -0.484 55.956 56.400 0.067 0.000 0.857 304 E CB 0.509 30.219 29.700 0.017 0.000 1.055 304 E HN 0.284 nan 8.360 nan 0.000 0.409 305 I N 6.523 127.100 120.570 0.012 0.000 2.421 305 I HA -0.062 4.111 4.170 0.005 0.000 0.291 305 I C 1.390 177.471 176.117 -0.059 0.000 1.089 305 I CA 0.200 61.469 61.300 -0.052 0.000 1.354 305 I CB 0.394 38.331 38.000 -0.104 0.000 1.413 305 I HN 0.366 nan 8.210 nan 0.000 0.513 306 V N 5.037 124.875 119.914 -0.125 0.000 3.644 306 V HA 0.281 4.403 4.120 0.005 0.000 0.267 306 V C 0.457 176.437 176.094 -0.191 0.000 1.277 306 V CA 0.048 62.238 62.300 -0.182 0.000 1.096 306 V CB 0.701 32.303 31.823 -0.368 0.000 0.828 306 V HN 0.446 nan 8.190 nan 0.000 0.446 307 V N 0.994 120.805 119.914 -0.171 0.000 2.623 307 V HA 0.523 4.646 4.120 0.005 0.000 0.304 307 V C -1.029 175.010 176.094 -0.091 0.000 1.054 307 V CA -0.329 61.898 62.300 -0.121 0.000 0.882 307 V CB 1.809 33.562 31.823 -0.117 0.000 1.002 307 V HN 0.572 nan 8.190 nan 0.000 0.424 308 Q N 4.375 124.134 119.800 -0.068 0.000 2.271 308 Q HA 0.771 5.113 4.340 0.005 0.000 0.258 308 Q C 0.050 176.025 176.000 -0.042 0.000 0.936 308 Q CA -0.288 55.478 55.803 -0.060 0.000 0.909 308 Q CB 1.866 30.571 28.738 -0.055 0.000 1.253 308 Q HN 1.073 nan 8.270 nan 0.000 0.440 309 A N 2.743 125.540 122.820 -0.037 0.000 2.346 309 A HA 0.364 4.687 4.320 0.005 0.000 0.252 309 A C -0.170 177.404 177.584 -0.017 0.000 1.089 309 A CA -0.144 51.883 52.037 -0.018 0.000 0.797 309 A CB 0.713 19.708 19.000 -0.009 0.000 1.047 309 A HN 0.719 nan 8.150 nan 0.000 0.494 310 T N 0.919 115.468 114.554 -0.009 0.000 2.837 310 T HA 0.425 4.777 4.350 0.005 0.000 0.285 310 T C -0.185 174.512 174.700 -0.005 0.000 0.984 310 T CA -0.221 61.873 62.100 -0.010 0.000 1.049 310 T CB 0.925 69.787 68.868 -0.010 0.000 0.947 310 T HN 0.394 nan 8.240 nan 0.000 0.472 311 V N 5.984 125.894 119.914 -0.007 0.000 2.427 311 V HA 0.293 4.416 4.120 0.005 0.000 0.268 311 V C 0.347 176.440 176.094 -0.001 0.000 1.046 311 V CA -0.216 62.082 62.300 -0.003 0.000 0.970 311 V CB 0.069 31.888 31.823 -0.006 0.000 1.001 311 V HN 0.678 nan 8.190 nan 0.000 0.476 312 L N 0.000 121.226 121.223 0.005 0.000 2.949 312 L HA 0.000 4.343 4.340 0.005 0.000 0.249 312 L CA 0.000 54.843 54.840 0.006 0.000 0.813 312 L CB 0.000 42.065 42.059 0.010 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502