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 3bl7_1_A DATA FIRST_RESID 42 DATA SEQUENCE LPFSGFRLQK VLRESARDKI IFLHGKVNEX XXXXXXEDAV VILEKTPFQV DATA SEQUENCE EQVAQLLTGS PELQLQFSND IYSTYHLFPP RQLNDVKTTV VYPATEKHLQ DATA SEQUENCE KYLRQDLRLI RETGDDYRNI TLPHLESQSL SIQWVYNILD KKAEADRIVF DATA SEQUENCE ENPDPSDGFV LIPDLKWNQQ QLDDLYLIAI CHRRGIRSLR DLTPEHLPLL DATA SEQUENCE RNILHQGQEA ILQRYRMKGD HLRVYLHYLP SYYHLHVHFT ALGFEAPGSG DATA SEQUENCE VERAHLLAEV IENLECDPRH YQQRTLTFAL RADDPLLKLL QEA 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 42 L HA 0.000 nan 4.340 nan 0.000 0.249 42 L C 0.000 176.633 176.870 -0.395 0.000 1.165 42 L CA 0.000 54.565 54.840 -0.458 0.000 0.813 42 L CB 0.000 41.552 42.059 -0.845 0.000 0.961 43 P HA 0.109 nan 4.420 nan 0.000 0.245 43 P C -0.533 176.683 177.300 -0.140 0.000 1.212 43 P CA 0.648 63.676 63.100 -0.120 0.000 0.774 43 P CB -0.142 31.616 31.700 0.097 0.000 0.999 44 F N -1.725 118.067 119.950 -0.263 0.000 2.824 44 F HA 0.770 5.197 4.527 -0.167 0.000 0.330 44 F C -0.705 175.019 175.800 -0.127 0.000 1.175 44 F CA -1.514 56.323 58.000 -0.272 0.000 0.974 44 F CB 0.598 39.295 39.000 -0.505 0.000 1.430 44 F HN -0.228 nan 8.300 nan 0.000 0.507 45 S N -0.928 114.899 115.700 0.213 0.000 2.547 45 S HA 0.663 5.033 4.470 -0.167 0.000 0.281 45 S C -0.260 174.487 174.600 0.245 0.000 1.118 45 S CA -0.414 57.866 58.200 0.134 0.000 0.947 45 S CB 0.931 64.159 63.200 0.046 0.000 1.053 45 S HN 2.411 nan 8.310 nan 0.000 0.482 46 G N 1.524 110.456 108.800 0.219 0.000 2.545 46 G HA2 -0.195 3.665 3.960 -0.167 0.000 0.279 46 G HA3 -0.195 3.665 3.960 -0.167 0.000 0.279 46 G C -0.447 174.583 174.900 0.217 0.000 1.131 46 G CA -0.536 44.669 45.100 0.175 0.000 1.100 46 G HN 1.124 nan 8.290 nan 0.000 0.525 47 F N 1.443 121.498 119.950 0.174 0.000 2.578 47 F HA 0.453 4.880 4.527 -0.167 0.000 0.381 47 F C 1.038 176.855 175.800 0.029 0.000 1.069 47 F CA 0.044 58.114 58.000 0.116 0.000 1.231 47 F CB 0.527 39.642 39.000 0.192 0.000 1.086 47 F HN 0.402 nan 8.300 nan 0.000 0.564 48 R N 7.258 127.520 120.500 -0.397 0.000 2.388 48 R HA 0.373 4.613 4.340 -0.167 0.000 0.314 48 R C -1.319 174.707 176.300 -0.457 0.000 0.959 48 R CA -1.120 54.817 56.100 -0.272 0.000 0.851 48 R CB 0.815 31.002 30.300 -0.188 0.000 1.168 48 R HN 0.737 nan 8.270 nan 0.000 0.472 49 L N 3.470 124.571 121.223 -0.203 0.000 2.559 49 L HA -0.062 4.177 4.340 -0.167 0.000 0.282 49 L C 0.436 177.174 176.870 -0.221 0.000 1.232 49 L CA 1.172 55.931 54.840 -0.135 0.000 0.885 49 L CB 0.855 42.954 42.059 0.067 0.000 1.131 49 L HN 0.770 nan 8.230 nan 0.000 0.498 50 Q N 3.120 122.740 119.800 -0.301 0.000 2.477 50 Q HA 0.229 4.469 4.340 -0.167 0.000 0.252 50 Q C -0.161 175.743 176.000 -0.160 0.000 0.869 50 Q CA 0.320 55.917 55.803 -0.342 0.000 0.969 50 Q CB 0.783 29.024 28.738 -0.828 0.000 1.144 50 Q HN 0.662 nan 8.270 nan 0.000 0.577 51 K N 0.118 120.479 120.400 -0.066 0.000 2.584 51 K HA 0.226 4.446 4.320 -0.167 0.000 0.260 51 K C -1.483 175.195 176.600 0.130 0.000 0.949 51 K CA -0.198 56.124 56.287 0.059 0.000 0.888 51 K CB 1.835 34.406 32.500 0.118 0.000 1.330 51 K HN -0.197 nan 8.250 nan 0.000 0.432 52 V N 7.051 127.037 119.914 0.119 0.000 2.403 52 V HA 0.027 4.047 4.120 -0.167 0.000 0.265 52 V C 1.460 177.647 176.094 0.154 0.000 1.034 52 V CA 0.165 62.551 62.300 0.145 0.000 1.036 52 V CB 0.137 32.029 31.823 0.116 0.000 1.032 52 V HN 0.772 nan 8.190 nan 0.000 0.478 53 L N 3.747 125.090 121.223 0.201 0.000 2.072 53 L HA 0.115 4.355 4.340 -0.167 0.000 0.205 53 L C 1.349 178.290 176.870 0.118 0.000 1.079 53 L CA 1.284 56.229 54.840 0.175 0.000 0.752 53 L CB -0.127 42.069 42.059 0.228 0.000 0.906 53 L HN 0.576 nan 8.230 nan 0.000 0.436 54 R N -0.290 120.307 120.500 0.162 0.000 2.680 54 R HA 0.393 4.633 4.340 -0.167 0.000 0.269 54 R C -1.564 174.877 176.300 0.234 0.000 1.026 54 R CA -0.514 55.649 56.100 0.106 0.000 0.889 54 R CB 2.269 32.481 30.300 -0.147 0.000 1.241 54 R HN -0.052 nan 8.270 nan 0.000 0.463 55 E N 1.354 121.656 120.200 0.170 0.000 2.311 55 E HA 0.233 4.483 4.350 -0.167 0.000 0.281 55 E C -2.117 174.562 176.600 0.132 0.000 0.905 55 E CA -0.358 56.140 56.400 0.164 0.000 0.778 55 E CB 2.161 31.930 29.700 0.115 0.000 1.240 55 E HN 0.399 nan 8.360 nan 0.000 0.410 56 S N 2.937 118.721 115.700 0.141 0.000 2.756 56 S HA 0.551 4.921 4.470 -0.167 0.000 0.303 56 S C 0.379 175.031 174.600 0.087 0.000 1.135 56 S CA 0.225 58.490 58.200 0.109 0.000 1.066 56 S CB 1.255 64.532 63.200 0.128 0.000 1.008 56 S HN 0.636 nan 8.310 nan 0.000 0.482 57 A N 4.997 127.858 122.820 0.069 0.000 2.014 57 A HA 0.009 4.229 4.320 -0.167 0.000 0.218 57 A C 2.068 179.687 177.584 0.059 0.000 1.163 57 A CA 1.022 53.094 52.037 0.059 0.000 0.652 57 A CB -0.361 18.669 19.000 0.051 0.000 0.808 57 A HN 0.831 nan 8.150 nan 0.000 0.449 58 R N -0.288 120.248 120.500 0.060 0.000 2.066 58 R HA -0.153 4.087 4.340 -0.167 0.000 0.232 58 R C 0.732 177.075 176.300 0.072 0.000 1.131 58 R CA 1.973 58.109 56.100 0.060 0.000 0.955 58 R CB -0.253 30.079 30.300 0.054 0.000 0.851 58 R HN 0.432 nan 8.270 nan 0.000 0.432 59 D N -0.233 120.217 120.400 0.083 0.000 2.339 59 D HA 0.045 4.585 4.640 -0.167 0.000 0.217 59 D C -0.489 175.858 176.300 0.079 0.000 1.050 59 D CA 0.178 54.235 54.000 0.095 0.000 0.856 59 D CB 0.400 41.273 40.800 0.122 0.000 0.922 59 D HN -0.007 nan 8.370 nan 0.000 0.518 60 K N 0.378 120.818 120.400 0.065 0.000 3.689 60 K HA -0.178 4.042 4.320 -0.167 0.000 0.276 60 K C -0.829 175.785 176.600 0.025 0.000 0.932 60 K CA 0.387 56.698 56.287 0.040 0.000 0.758 60 K CB -1.286 31.227 32.500 0.021 0.000 1.500 60 K HN 0.365 nan 8.250 nan 0.000 0.448 61 I N 0.101 120.699 120.570 0.048 0.000 2.722 61 I HA 0.596 4.666 4.170 -0.167 0.000 0.295 61 I C -1.259 174.885 176.117 0.045 0.000 1.161 61 I CA -1.254 60.051 61.300 0.009 0.000 1.032 61 I CB 1.363 39.398 38.000 0.059 0.000 1.244 61 I HN 0.260 nan 8.210 nan 0.000 0.421 62 I N 6.200 126.718 120.570 -0.087 0.000 2.686 62 I HA 0.482 4.552 4.170 -0.167 0.000 0.295 62 I C -1.764 174.246 176.117 -0.178 0.000 1.114 62 I CA -0.587 60.723 61.300 0.017 0.000 1.038 62 I CB 2.146 40.159 38.000 0.022 0.000 1.238 62 I HN 0.436 nan 8.210 nan 0.000 0.420 63 F N 7.140 127.095 119.950 0.008 0.000 2.460 63 F HA 0.541 4.967 4.527 -0.168 0.000 0.341 63 F C -0.608 175.231 175.800 0.064 0.000 1.130 63 F CA -0.511 57.485 58.000 -0.006 0.000 0.962 63 F CB 1.409 40.411 39.000 0.004 0.000 1.171 63 F HN 0.056 nan 8.300 nan 0.000 0.436 64 L N 3.270 124.616 121.223 0.206 0.000 2.346 64 L HA 0.473 4.713 4.340 -0.167 0.000 0.276 64 L C -0.352 176.747 176.870 0.382 0.000 1.006 64 L CA -0.827 54.179 54.840 0.278 0.000 0.817 64 L CB 2.132 44.348 42.059 0.262 0.000 1.272 64 L HN 0.638 nan 8.230 nan 0.000 0.421 65 H N 1.731 120.937 119.070 0.227 0.000 2.519 65 H HA 0.619 5.075 4.556 -0.167 0.000 0.316 65 H C -0.714 174.622 175.328 0.012 0.000 1.065 65 H CA -0.603 55.532 56.048 0.144 0.000 1.264 65 H CB 1.568 31.389 29.762 0.098 0.000 1.413 65 H HN 0.745 nan 8.280 nan 0.000 0.465 66 G N 4.255 112.997 108.800 -0.097 0.000 2.574 66 G HA2 0.254 4.114 3.960 -0.167 0.000 0.299 66 G HA3 0.254 4.114 3.960 -0.167 0.000 0.299 66 G C -1.176 173.335 174.900 -0.649 0.000 1.298 66 G CA -0.842 43.644 45.100 -1.024 0.000 0.952 66 G HN 0.478 nan 8.290 nan 0.000 0.477 67 K N 0.211 120.231 120.400 -0.635 0.000 2.143 67 K HA 0.594 4.814 4.320 -0.167 0.000 0.272 67 K C 0.083 176.446 176.600 -0.395 0.000 1.001 67 K CA -0.393 55.677 56.287 -0.362 0.000 0.915 67 K CB 1.809 34.164 32.500 -0.241 0.000 1.047 67 K HN 0.615 nan 8.250 nan 0.000 0.458 68 V N -1.139 118.598 119.914 -0.295 0.000 3.141 68 V HA 0.466 4.486 4.120 -0.167 0.000 0.312 68 V C -0.234 175.813 176.094 -0.079 0.000 1.157 68 V CA -1.106 61.043 62.300 -0.252 0.000 1.041 68 V CB 1.712 33.136 31.823 -0.664 0.000 1.071 68 V HN 0.829 nan 8.190 nan 0.000 0.441 69 N N 1.348 120.052 118.700 0.007 0.000 2.688 69 N HA -0.187 4.453 4.740 -0.167 0.000 0.258 69 N C 0.006 175.533 175.510 0.029 0.000 1.016 69 N CA 1.573 54.651 53.050 0.046 0.000 0.747 69 N CB -0.885 37.656 38.487 0.090 0.000 0.895 69 N HN 1.133 nan 8.380 nan 0.000 0.543 79 D N 1.326 121.773 120.400 0.078 0.000 2.181 79 D HA 0.671 5.211 4.640 -0.167 0.000 0.248 79 D C -0.752 175.608 176.300 0.100 0.000 1.020 79 D CA -0.375 53.677 54.000 0.086 0.000 0.891 79 D CB 1.963 42.797 40.800 0.058 0.000 1.187 79 D HN 0.398 nan 8.370 nan 0.000 0.443 80 A N 1.165 124.026 122.820 0.068 0.000 2.515 80 A HA 0.572 4.792 4.320 -0.167 0.000 0.298 80 A C -1.146 176.544 177.584 0.177 0.000 1.059 80 A CA -0.655 51.433 52.037 0.086 0.000 0.698 80 A CB 1.685 20.576 19.000 -0.182 0.000 1.289 80 A HN 0.307 nan 8.150 nan 0.000 0.404 81 V N 1.724 121.737 119.914 0.165 0.000 2.448 81 V HA 0.519 4.539 4.120 -0.167 0.000 0.295 81 V C -0.520 175.645 176.094 0.118 0.000 1.025 81 V CA -0.488 61.918 62.300 0.178 0.000 0.859 81 V CB 1.566 33.470 31.823 0.135 0.000 0.988 81 V HN 0.680 nan 8.190 nan 0.000 0.431 82 V N 6.553 126.537 119.914 0.116 0.000 2.417 82 V HA 0.523 4.543 4.120 -0.167 0.000 0.291 82 V C -0.196 175.802 176.094 -0.159 0.000 1.024 82 V CA -0.417 61.857 62.300 -0.043 0.000 0.861 82 V CB 1.730 33.456 31.823 -0.162 0.000 0.985 82 V HN 0.670 nan 8.190 nan 0.000 0.436 83 I N 6.048 126.456 120.570 -0.271 0.000 2.354 83 I HA 0.505 4.574 4.170 -0.167 0.000 0.292 83 I C -0.993 174.916 176.117 -0.347 0.000 0.989 83 I CA -0.545 60.475 61.300 -0.466 0.000 1.188 83 I CB 1.615 39.222 38.000 -0.655 0.000 1.342 83 I HN 0.347 nan 8.210 nan 0.000 0.457 84 L N 6.429 127.453 121.223 -0.331 0.000 2.362 84 L HA 0.559 4.799 4.340 -0.167 0.000 0.275 84 L C -0.340 176.408 176.870 -0.203 0.000 0.998 84 L CA -0.249 54.457 54.840 -0.225 0.000 0.820 84 L CB 1.733 43.690 42.059 -0.170 0.000 1.270 84 L HN 0.549 nan 8.230 nan 0.000 0.415 85 E N 2.654 122.762 120.200 -0.152 0.000 2.278 85 E HA 0.338 4.588 4.350 -0.167 0.000 0.272 85 E C -1.112 175.438 176.600 -0.083 0.000 0.890 85 E CA -0.887 55.450 56.400 -0.106 0.000 0.770 85 E CB 1.510 31.156 29.700 -0.089 0.000 1.212 85 E HN 0.318 nan 8.360 nan 0.000 0.415 86 K N 1.885 122.243 120.400 -0.071 0.000 2.355 86 K HA 0.137 4.356 4.320 -0.167 0.000 0.270 86 K C 0.260 176.799 176.600 -0.101 0.000 1.003 86 K CA 0.055 56.285 56.287 -0.094 0.000 0.957 86 K CB 0.851 33.293 32.500 -0.096 0.000 0.939 86 K HN 0.655 nan 8.250 nan 0.000 0.482 87 T N -0.361 114.107 114.554 -0.143 0.000 2.927 87 T HA 0.485 4.735 4.350 -0.167 0.000 0.281 87 T C -2.255 172.331 174.700 -0.190 0.000 0.998 87 T CA -1.870 60.154 62.100 -0.128 0.000 1.019 87 T CB 0.860 69.657 68.868 -0.118 0.000 1.061 87 T HN 0.202 nan 8.240 nan 0.000 0.518 88 P HA 0.280 nan 4.420 nan 0.000 0.269 88 P C -0.651 176.579 177.300 -0.117 0.000 1.215 88 P CA -0.476 62.581 63.100 -0.073 0.000 0.780 88 P CB 0.133 31.838 31.700 0.009 0.000 0.898 89 F N 0.344 120.301 119.950 0.011 0.000 2.459 89 F HA 0.157 4.583 4.527 -0.168 0.000 0.346 89 F C 1.296 177.101 175.800 0.008 0.000 1.128 89 F CA 0.363 58.367 58.000 0.007 0.000 1.268 89 F CB 0.445 39.449 39.000 0.006 0.000 1.161 89 F HN 0.202 nan 8.300 nan 0.000 0.583 90 Q N 1.609 121.532 119.800 0.205 0.000 2.368 90 Q HA 0.260 4.500 4.340 -0.167 0.000 0.256 90 Q C 0.571 176.644 176.000 0.121 0.000 0.980 90 Q CA -0.411 55.467 55.803 0.124 0.000 0.887 90 Q CB 1.791 30.571 28.738 0.070 0.000 1.221 90 Q HN 0.586 nan 8.270 nan 0.000 0.458 91 V N 2.685 122.653 119.914 0.091 0.000 2.358 91 V HA -0.256 3.764 4.120 -0.167 0.000 0.246 91 V C 1.582 177.696 176.094 0.033 0.000 1.047 91 V CA 1.858 64.190 62.300 0.053 0.000 1.035 91 V CB -0.227 31.619 31.823 0.038 0.000 0.658 91 V HN 0.788 nan 8.190 nan 0.000 0.452 92 E N -0.329 119.892 120.200 0.034 0.000 2.107 92 E HA -0.219 4.031 4.350 -0.167 0.000 0.191 92 E C 2.350 178.964 176.600 0.022 0.000 0.982 92 E CA 1.060 57.474 56.400 0.023 0.000 0.809 92 E CB -0.097 29.616 29.700 0.022 0.000 0.756 92 E HN 0.665 nan 8.360 nan 0.000 0.459 93 Q N 0.169 119.989 119.800 0.033 0.000 2.083 93 Q HA -0.101 4.139 4.340 -0.167 0.000 0.198 93 Q C 2.361 178.382 176.000 0.035 0.000 0.969 93 Q CA 1.038 56.861 55.803 0.032 0.000 0.838 93 Q CB 0.136 28.895 28.738 0.036 0.000 0.900 93 Q HN 0.137 nan 8.270 nan 0.000 0.436 94 V N 1.090 121.034 119.914 0.051 0.000 2.295 94 V HA -0.286 3.734 4.120 -0.167 0.000 0.246 94 V C 2.301 178.395 176.094 0.000 0.000 1.049 94 V CA 1.847 64.171 62.300 0.040 0.000 1.024 94 V CB -1.021 30.829 31.823 0.045 0.000 0.648 94 V HN 0.391 nan 8.190 nan 0.000 0.447 95 A N -0.815 122.001 122.820 -0.006 0.000 1.883 95 A HA -0.342 3.878 4.320 -0.167 0.000 0.217 95 A C 2.270 179.847 177.584 -0.012 0.000 1.186 95 A CA 2.298 54.326 52.037 -0.016 0.000 0.624 95 A CB -0.657 18.336 19.000 -0.012 0.000 0.822 95 A HN 0.587 nan 8.150 nan 0.000 0.444 96 Q N -1.065 118.734 119.800 -0.002 0.000 2.135 96 Q HA -0.203 4.036 4.340 -0.167 0.000 0.204 96 Q C 2.012 178.009 176.000 -0.005 0.000 0.981 96 Q CA 1.738 57.540 55.803 -0.002 0.000 0.856 96 Q CB -0.227 28.513 28.738 0.003 0.000 0.902 96 Q HN 0.576 nan 8.270 nan 0.000 0.425 97 L N 0.445 121.667 121.223 -0.001 0.000 2.017 97 L HA -0.155 4.085 4.340 -0.167 0.000 0.208 97 L C 2.019 178.876 176.870 -0.020 0.000 1.073 97 L CA 1.570 56.408 54.840 -0.004 0.000 0.745 97 L CB -0.407 41.657 42.059 0.009 0.000 0.894 97 L HN 0.267 nan 8.230 nan 0.000 0.432 98 L N -1.228 119.977 121.223 -0.030 0.000 2.191 98 L HA -0.164 4.076 4.340 -0.167 0.000 0.212 98 L C 2.184 179.027 176.870 -0.045 0.000 1.103 98 L CA 1.541 56.351 54.840 -0.049 0.000 0.769 98 L CB -0.740 41.285 42.059 -0.055 0.000 0.908 98 L HN 0.320 nan 8.230 nan 0.000 0.438 99 T N -0.847 113.689 114.554 -0.031 0.000 3.169 99 T HA 0.182 4.432 4.350 -0.167 0.000 0.250 99 T C 0.818 175.505 174.700 -0.022 0.000 1.111 99 T CA 0.468 62.552 62.100 -0.025 0.000 1.010 99 T CB -0.119 68.738 68.868 -0.018 0.000 0.984 99 T HN 0.448 nan 8.240 nan 0.000 0.537 100 G N -0.146 108.640 108.800 -0.023 0.000 3.247 100 G HA2 0.440 4.300 3.960 -0.167 0.000 0.163 100 G HA3 0.440 4.300 3.960 -0.167 0.000 0.163 100 G C -0.639 174.247 174.900 -0.023 0.000 1.206 100 G CA -0.367 44.722 45.100 -0.018 0.000 0.918 100 G HN 0.234 nan 8.290 nan 0.000 0.625 101 S N 2.587 118.276 115.700 -0.018 0.000 2.468 101 S HA 0.408 4.778 4.470 -0.167 0.000 0.190 101 S C -2.304 172.287 174.600 -0.015 0.000 1.445 101 S CA -0.711 57.478 58.200 -0.019 0.000 1.084 101 S CB 0.738 63.932 63.200 -0.011 0.000 1.175 101 S HN 0.426 nan 8.310 nan 0.000 0.484 102 P HA 0.135 nan 4.420 nan 0.000 0.271 102 P C -0.383 176.915 177.300 -0.003 0.000 1.216 102 P CA -0.304 62.785 63.100 -0.018 0.000 0.776 102 P CB 0.603 32.273 31.700 -0.050 0.000 0.881 103 E N 2.952 123.181 120.200 0.048 0.000 1.944 103 E HA 0.193 4.443 4.350 -0.167 0.000 0.272 103 E C -0.686 175.998 176.600 0.140 0.000 1.195 103 E CA -0.239 56.219 56.400 0.096 0.000 0.926 103 E CB -0.380 29.404 29.700 0.140 0.000 1.051 103 E HN 0.364 nan 8.360 nan 0.000 0.404 104 L N 3.455 124.719 121.223 0.068 0.000 2.332 104 L HA 0.479 4.718 4.340 -0.167 0.000 0.269 104 L C -0.130 176.853 176.870 0.188 0.000 1.016 104 L CA -0.897 53.979 54.840 0.060 0.000 0.809 104 L CB 1.810 43.740 42.059 -0.215 0.000 1.280 104 L HN 0.546 nan 8.230 nan 0.000 0.447 105 Q N 2.342 122.327 119.800 0.309 0.000 2.759 105 Q HA 0.223 4.463 4.340 -0.167 0.000 0.225 105 Q C -1.580 174.651 176.000 0.384 0.000 0.823 105 Q CA -0.757 55.240 55.803 0.325 0.000 0.828 105 Q CB 1.838 30.770 28.738 0.324 0.000 1.425 105 Q HN 0.493 nan 8.270 nan 0.000 0.449 106 L N 3.206 124.624 121.223 0.325 0.000 2.584 106 L HA -0.027 4.213 4.340 -0.167 0.000 0.272 106 L C 0.937 177.840 176.870 0.056 0.000 1.195 106 L CA 1.151 56.038 54.840 0.079 0.000 0.920 106 L CB 1.058 43.133 42.059 0.027 0.000 1.173 106 L HN 0.768 nan 8.230 nan 0.000 0.489 107 Q N 5.085 124.847 119.800 -0.064 0.000 2.107 107 Q HA 0.201 4.441 4.340 -0.167 0.000 0.195 107 Q C -0.449 175.616 176.000 0.107 0.000 0.964 107 Q CA 1.594 57.426 55.803 0.049 0.000 0.833 107 Q CB 0.227 28.943 28.738 -0.036 0.000 0.910 107 Q HN 0.645 nan 8.270 nan 0.000 0.465 108 F N -3.247 116.641 119.950 -0.104 0.000 2.741 108 F HA 0.747 5.173 4.527 -0.167 0.000 0.313 108 F C -1.070 174.650 175.800 -0.133 0.000 1.153 108 F CA -1.216 56.731 58.000 -0.088 0.000 0.931 108 F CB 1.070 40.036 39.000 -0.057 0.000 1.335 108 F HN -0.235 nan 8.300 nan 0.000 0.460 109 S N 1.123 116.956 115.700 0.221 0.000 2.548 109 S HA 0.631 5.001 4.470 -0.167 0.000 0.276 109 S C -2.030 172.700 174.600 0.218 0.000 1.129 109 S CA -0.705 57.562 58.200 0.111 0.000 0.931 109 S CB 1.014 64.219 63.200 0.008 0.000 1.068 109 S HN 0.928 nan 8.310 nan 0.000 0.480 110 N N 3.688 122.525 118.700 0.228 0.000 2.725 110 N HA 0.277 4.917 4.740 -0.167 0.000 0.248 110 N C -0.086 175.540 175.510 0.193 0.000 1.402 110 N CA -0.478 52.689 53.050 0.194 0.000 0.766 110 N CB 0.448 39.049 38.487 0.190 0.000 1.223 110 N HN 0.641 nan 8.380 nan 0.000 0.515 111 D N 0.733 121.204 120.400 0.119 0.000 4.230 111 D HA -0.294 4.245 4.640 -0.167 0.000 0.138 111 D C 1.123 177.456 176.300 0.054 0.000 0.772 111 D CA 2.724 56.773 54.000 0.082 0.000 1.136 111 D CB -0.825 40.024 40.800 0.083 0.000 0.547 111 D HN 0.441 nan 8.370 nan 0.000 0.537 112 I N -1.198 119.377 120.570 0.008 0.000 2.614 112 I HA -0.041 4.029 4.170 -0.167 0.000 0.258 112 I C 0.898 176.874 176.117 -0.236 0.000 1.189 112 I CA 0.629 61.838 61.300 -0.151 0.000 1.462 112 I CB -0.402 37.428 38.000 -0.284 0.000 1.092 112 I HN 0.100 nan 8.210 nan 0.000 0.442 113 Y N 2.341 122.652 120.300 0.018 0.000 2.320 113 Y HA 0.541 4.991 4.550 -0.167 0.000 0.324 113 Y C 0.523 176.388 175.900 -0.058 0.000 1.190 113 Y CA -0.548 57.555 58.100 0.004 0.000 1.215 113 Y CB 1.366 39.864 38.460 0.064 0.000 1.221 113 Y HN 0.174 nan 8.280 nan 0.000 0.486 114 S N 0.210 115.889 115.700 -0.036 0.000 2.543 114 S HA 0.558 4.928 4.470 -0.167 0.000 0.273 114 S C -1.103 173.137 174.600 -0.600 0.000 1.152 114 S CA -0.937 57.045 58.200 -0.364 0.000 0.910 114 S CB 1.475 64.447 63.200 -0.380 0.000 1.105 114 S HN 0.463 nan 8.310 nan 0.000 0.465 115 T N 3.274 117.210 114.554 -1.029 0.000 2.794 115 T HA 0.626 4.876 4.350 -0.167 0.000 0.280 115 T C -1.339 172.910 174.700 -0.751 0.000 0.987 115 T CA -0.141 61.445 62.100 -0.856 0.000 0.993 115 T CB 0.278 68.477 68.868 -1.115 0.000 0.939 115 T HN 0.586 nan 8.240 nan 0.000 0.449 116 Y N 0.770 120.906 120.300 -0.274 0.000 2.598 116 Y HA 0.434 4.884 4.550 -0.167 0.000 0.340 116 Y C 0.851 176.611 175.900 -0.234 0.000 1.038 116 Y CA -1.252 56.751 58.100 -0.162 0.000 1.100 116 Y CB 1.336 39.747 38.460 -0.082 0.000 1.281 116 Y HN 0.552 nan 8.280 nan 0.000 0.488 117 H N 1.970 121.103 119.070 0.105 0.000 2.489 117 H HA 0.378 4.834 4.556 -0.167 0.000 0.322 117 H C -1.250 174.006 175.328 -0.120 0.000 1.091 117 H CA -0.607 55.403 56.048 -0.063 0.000 1.291 117 H CB 2.153 31.887 29.762 -0.047 0.000 1.436 117 H HN 0.357 nan 8.280 nan 0.000 0.480 118 L N 3.684 124.791 121.223 -0.194 0.000 2.341 118 L HA 0.374 4.614 4.340 -0.167 0.000 0.278 118 L C -1.574 175.051 176.870 -0.407 0.000 1.005 118 L CA -0.455 54.287 54.840 -0.163 0.000 0.818 118 L CB 0.793 42.811 42.059 -0.068 0.000 1.259 118 L HN 0.360 nan 8.230 nan 0.000 0.418 119 F N 6.057 126.044 119.950 0.062 0.000 2.359 119 F HA 0.537 4.965 4.527 -0.166 0.000 0.370 119 F C -1.935 173.882 175.800 0.029 0.000 1.077 119 F CA -1.746 56.281 58.000 0.045 0.000 1.136 119 F CB 0.605 39.624 39.000 0.032 0.000 1.387 119 F HN 0.420 nan 8.300 nan 0.000 0.468 120 P HA 0.147 nan 4.420 nan 0.000 0.274 120 P C -2.421 174.932 177.300 0.087 0.000 1.260 120 P CA -1.000 62.156 63.100 0.092 0.000 0.793 120 P CB -0.137 31.605 31.700 0.069 0.000 1.048 121 P HA 0.151 nan 4.420 nan 0.000 0.272 121 P C 0.898 178.215 177.300 0.027 0.000 1.230 121 P CA -0.204 62.919 63.100 0.038 0.000 0.788 121 P CB 0.740 32.454 31.700 0.024 0.000 0.949 122 R N 0.846 121.355 120.500 0.016 0.000 2.134 122 R HA -0.270 3.970 4.340 -0.167 0.000 0.248 122 R C 2.063 178.360 176.300 -0.006 0.000 1.143 122 R CA 2.324 58.426 56.100 0.004 0.000 0.957 122 R CB -0.402 29.895 30.300 -0.005 0.000 0.867 122 R HN 0.539 nan 8.270 nan 0.000 0.441 123 Q N -0.349 119.448 119.800 -0.006 0.000 2.226 123 Q HA -0.129 4.111 4.340 -0.167 0.000 0.204 123 Q C 1.401 177.392 176.000 -0.015 0.000 0.975 123 Q CA 1.015 56.810 55.803 -0.013 0.000 0.866 123 Q CB 0.006 28.739 28.738 -0.008 0.000 0.915 123 Q HN 0.233 nan 8.270 nan 0.000 0.440 124 L N 0.281 121.502 121.223 -0.004 0.000 2.592 124 L HA 0.090 4.330 4.340 -0.167 0.000 0.227 124 L C 0.540 177.388 176.870 -0.037 0.000 1.127 124 L CA 0.650 55.486 54.840 -0.006 0.000 0.884 124 L CB -0.006 42.071 42.059 0.030 0.000 1.065 124 L HN 0.169 nan 8.230 nan 0.000 0.457 125 N N -0.833 117.848 118.700 -0.032 0.000 2.280 125 N HA -0.014 4.626 4.740 -0.167 0.000 0.192 125 N C 0.131 175.605 175.510 -0.061 0.000 1.109 125 N CA -0.014 53.013 53.050 -0.038 0.000 0.855 125 N CB -0.024 38.459 38.487 -0.006 0.000 0.974 125 N HN 0.196 nan 8.380 nan 0.000 0.482 126 D N 0.770 121.128 120.400 -0.070 0.000 2.531 126 D HA -0.038 4.502 4.640 -0.167 0.000 0.239 126 D C -0.566 175.679 176.300 -0.093 0.000 1.144 126 D CA 0.543 54.496 54.000 -0.079 0.000 0.869 126 D CB 0.714 41.466 40.800 -0.080 0.000 1.160 126 D HN -0.220 nan 8.370 nan 0.000 0.484 127 V N 4.472 124.333 119.914 -0.088 0.000 2.448 127 V HA 0.185 4.204 4.120 -0.167 0.000 0.295 127 V C 0.062 176.096 176.094 -0.099 0.000 1.025 127 V CA -1.034 61.210 62.300 -0.094 0.000 0.859 127 V CB 1.673 33.443 31.823 -0.089 0.000 0.988 127 V HN 0.501 nan 8.190 nan 0.000 0.431 128 K N 3.598 123.939 120.400 -0.099 0.000 2.363 128 K HA 0.298 4.518 4.320 -0.167 0.000 0.289 128 K C -0.259 176.268 176.600 -0.122 0.000 1.063 128 K CA 0.426 56.654 56.287 -0.099 0.000 0.967 128 K CB 0.261 32.715 32.500 -0.076 0.000 0.987 128 K HN 0.726 nan 8.250 nan 0.000 0.473 129 T N 4.204 118.683 114.554 -0.124 0.000 2.791 129 T HA 0.321 4.571 4.350 -0.167 0.000 0.288 129 T C -0.903 173.716 174.700 -0.135 0.000 0.999 129 T CA -0.720 61.295 62.100 -0.141 0.000 0.952 129 T CB 1.307 70.094 68.868 -0.134 0.000 0.938 129 T HN 0.548 nan 8.240 nan 0.000 0.444 130 T N 2.946 117.406 114.554 -0.157 0.000 2.792 130 T HA 0.570 4.820 4.350 -0.167 0.000 0.280 130 T C -0.231 174.401 174.700 -0.113 0.000 0.990 130 T CA -0.590 61.426 62.100 -0.139 0.000 0.960 130 T CB 1.285 70.054 68.868 -0.164 0.000 0.939 130 T HN 0.336 nan 8.240 nan 0.000 0.439 131 V N 3.535 123.417 119.914 -0.053 0.000 2.495 131 V HA 0.552 4.572 4.120 -0.167 0.000 0.298 131 V C -0.352 175.764 176.094 0.037 0.000 1.031 131 V CA -0.804 61.516 62.300 0.034 0.000 0.871 131 V CB 1.912 33.811 31.823 0.126 0.000 0.988 131 V HN 0.717 nan 8.190 nan 0.000 0.432 132 V N 5.606 125.549 119.914 0.048 0.000 2.349 132 V HA 0.516 4.536 4.120 -0.167 0.000 0.284 132 V C -1.084 175.067 176.094 0.095 0.000 1.014 132 V CA -0.585 61.709 62.300 -0.010 0.000 0.826 132 V CB 0.994 32.730 31.823 -0.145 0.000 1.009 132 V HN 0.832 nan 8.190 nan 0.000 0.431 133 Y N 6.336 126.629 120.300 -0.012 0.000 2.399 133 Y HA 0.738 5.187 4.550 -0.167 0.000 0.327 133 Y C -2.741 173.182 175.900 0.038 0.000 1.111 133 Y CA -2.128 55.986 58.100 0.024 0.000 1.047 133 Y CB 1.933 40.456 38.460 0.105 0.000 1.259 133 Y HN 0.589 nan 8.280 nan 0.000 0.434 134 P HA 0.525 nan 4.420 nan 0.000 0.271 134 P C -1.096 176.158 177.300 -0.076 0.000 1.216 134 P CA -0.238 62.634 63.100 -0.381 0.000 0.771 134 P CB 1.085 32.567 31.700 -0.363 0.000 0.864 135 A N 2.107 124.943 122.820 0.026 0.000 2.310 135 A HA 0.592 4.812 4.320 -0.167 0.000 0.299 135 A C 0.650 178.331 177.584 0.161 0.000 1.147 135 A CA -0.276 51.823 52.037 0.103 0.000 0.818 135 A CB 0.166 19.208 19.000 0.070 0.000 1.096 135 A HN 0.659 nan 8.150 nan 0.000 0.495 136 T N -1.103 113.649 114.554 0.330 0.000 2.910 136 T HA 0.410 4.660 4.350 -0.167 0.000 0.279 136 T C 0.822 175.543 174.700 0.034 0.000 0.989 136 T CA 0.132 62.294 62.100 0.104 0.000 0.968 136 T CB 0.996 69.870 68.868 0.009 0.000 1.135 136 T HN 0.549 nan 8.240 nan 0.000 0.562 137 E N 0.184 120.371 120.200 -0.023 0.000 2.204 137 E HA -0.053 4.197 4.350 -0.167 0.000 0.194 137 E C 1.973 178.535 176.600 -0.063 0.000 0.989 137 E CA 1.362 57.739 56.400 -0.039 0.000 0.824 137 E CB -0.336 29.346 29.700 -0.031 0.000 0.756 137 E HN 0.673 nan 8.360 nan 0.000 0.477 138 K N -0.763 119.563 120.400 -0.123 0.000 2.020 138 K HA -0.223 3.997 4.320 -0.167 0.000 0.212 138 K C 2.102 178.586 176.600 -0.193 0.000 1.050 138 K CA 1.949 58.120 56.287 -0.194 0.000 0.929 138 K CB -0.349 31.963 32.500 -0.314 0.000 0.714 138 K HN 0.421 nan 8.250 nan 0.000 0.443 139 H N 0.142 119.186 119.070 -0.044 0.000 2.421 139 H HA -0.051 4.404 4.556 -0.168 0.000 0.298 139 H C 1.979 177.323 175.328 0.027 0.000 1.087 139 H CA 1.127 57.159 56.048 -0.027 0.000 1.330 139 H CB 0.051 29.871 29.762 0.096 0.000 1.388 139 H HN 0.088 nan 8.280 nan 0.000 0.526 140 L N 0.089 121.368 121.223 0.094 0.000 2.109 140 L HA -0.136 4.104 4.340 -0.167 0.000 0.207 140 L C 2.214 179.110 176.870 0.043 0.000 1.086 140 L CA 0.679 55.544 54.840 0.043 0.000 0.760 140 L CB -0.219 41.781 42.059 -0.099 0.000 0.910 140 L HN 0.322 nan 8.230 nan 0.000 0.437 141 Q N 0.466 120.264 119.800 -0.002 0.000 2.062 141 Q HA -0.178 4.062 4.340 -0.167 0.000 0.196 141 Q C 2.101 178.074 176.000 -0.045 0.000 0.967 141 Q CA 1.172 56.966 55.803 -0.015 0.000 0.832 141 Q CB -0.185 28.537 28.738 -0.027 0.000 0.899 141 Q HN 0.409 nan 8.270 nan 0.000 0.442 142 K N 0.432 120.764 120.400 -0.114 0.000 2.034 142 K HA -0.194 4.026 4.320 -0.167 0.000 0.214 142 K C 1.397 177.852 176.600 -0.242 0.000 1.051 142 K CA 1.633 57.780 56.287 -0.234 0.000 0.931 142 K CB -0.242 32.009 32.500 -0.415 0.000 0.715 142 K HN 0.202 nan 8.250 nan 0.000 0.446 143 Y N 0.221 120.523 120.300 0.002 0.000 2.462 143 Y HA 0.116 4.565 4.550 -0.168 0.000 0.293 143 Y C 0.251 176.043 175.900 -0.180 0.000 1.195 143 Y CA -1.144 56.887 58.100 -0.115 0.000 1.276 143 Y CB 0.370 38.867 38.460 0.062 0.000 1.082 143 Y HN 0.088 nan 8.280 nan 0.000 0.514 144 L N 0.854 122.088 121.223 0.020 0.000 2.418 144 L HA 0.288 4.528 4.340 -0.167 0.000 0.265 144 L C 0.362 177.210 176.870 -0.037 0.000 1.143 144 L CA -0.757 54.089 54.840 0.010 0.000 0.809 144 L CB 0.638 42.713 42.059 0.027 0.000 1.124 144 L HN 0.068 nan 8.230 nan 0.000 0.456 145 R N 2.958 123.444 120.500 -0.022 0.000 2.351 145 R HA 0.332 4.572 4.340 -0.167 0.000 0.318 145 R C -0.945 175.347 176.300 -0.013 0.000 1.055 145 R CA 0.361 56.445 56.100 -0.026 0.000 0.968 145 R CB 0.173 30.471 30.300 -0.003 0.000 0.974 145 R HN 0.707 nan 8.270 nan 0.000 0.439 146 Q N 1.920 121.709 119.800 -0.019 0.000 2.495 146 Q HA 0.400 4.639 4.340 -0.167 0.000 0.287 146 Q C -1.532 174.462 176.000 -0.009 0.000 1.078 146 Q CA -0.760 55.037 55.803 -0.010 0.000 0.793 146 Q CB 2.114 30.846 28.738 -0.009 0.000 1.459 146 Q HN 0.618 nan 8.270 nan 0.000 0.422 147 D N 1.431 121.827 120.400 -0.005 0.000 2.225 147 D HA 0.331 4.871 4.640 -0.167 0.000 0.248 147 D C -0.600 175.697 176.300 -0.006 0.000 1.096 147 D CA -0.050 53.947 54.000 -0.005 0.000 0.863 147 D CB 0.918 41.716 40.800 -0.004 0.000 1.156 147 D HN 0.380 nan 8.370 nan 0.000 0.450 148 L N 2.326 123.545 121.223 -0.007 0.000 2.379 148 L HA 0.481 4.721 4.340 -0.167 0.000 0.269 148 L C 0.452 177.315 176.870 -0.011 0.000 1.084 148 L CA -0.632 54.205 54.840 -0.005 0.000 0.802 148 L CB 0.757 42.815 42.059 -0.003 0.000 1.175 148 L HN 0.024 nan 8.230 nan 0.000 0.448 149 R N 1.401 121.892 120.500 -0.015 0.000 2.686 149 R HA 0.605 4.845 4.340 -0.167 0.000 0.286 149 R C -1.266 175.004 176.300 -0.050 0.000 0.969 149 R CA -0.744 55.338 56.100 -0.030 0.000 0.898 149 R CB 1.647 31.928 30.300 -0.032 0.000 1.183 149 R HN 0.277 nan 8.270 nan 0.000 0.456 150 L N 2.713 123.896 121.223 -0.068 0.000 2.334 150 L HA 0.597 4.837 4.340 -0.167 0.000 0.277 150 L C -0.749 176.022 176.870 -0.166 0.000 1.075 150 L CA -0.383 54.393 54.840 -0.107 0.000 0.804 150 L CB 1.162 43.174 42.059 -0.078 0.000 1.174 150 L HN 0.636 nan 8.230 nan 0.000 0.438 151 I N 3.013 123.400 120.570 -0.304 0.000 2.752 151 I HA 0.442 4.512 4.170 -0.167 0.000 0.295 151 I C -1.098 174.753 176.117 -0.443 0.000 1.219 151 I CA -0.416 60.668 61.300 -0.361 0.000 1.030 151 I CB 1.722 39.478 38.000 -0.407 0.000 1.259 151 I HN 0.515 nan 8.210 nan 0.000 0.423 152 R N 5.640 125.997 120.500 -0.238 0.000 2.272 152 R HA 0.343 4.583 4.340 -0.167 0.000 0.323 152 R C -0.789 175.481 176.300 -0.050 0.000 1.002 152 R CA -0.603 55.417 56.100 -0.132 0.000 0.900 152 R CB 1.290 31.551 30.300 -0.065 0.000 1.151 152 R HN 0.553 nan 8.270 nan 0.000 0.507 153 E N 3.366 123.591 120.200 0.042 0.000 2.081 153 E HA 0.077 4.327 4.350 -0.167 0.000 0.281 153 E C -0.151 176.551 176.600 0.170 0.000 0.986 153 E CA -0.306 56.208 56.400 0.190 0.000 0.796 153 E CB 1.026 31.034 29.700 0.513 0.000 1.085 153 E HN 0.523 nan 8.360 nan 0.000 0.398 154 T N 0.829 115.453 114.554 0.116 0.000 2.754 154 T HA 0.247 4.497 4.350 -0.167 0.000 0.286 154 T C 1.329 176.099 174.700 0.117 0.000 0.997 154 T CA -0.137 62.013 62.100 0.082 0.000 0.982 154 T CB 1.397 70.294 68.868 0.048 0.000 1.027 154 T HN 0.439 nan 8.240 nan 0.000 0.529 155 G N -0.089 108.756 108.800 0.075 0.000 2.422 155 G HA2 -0.114 3.746 3.960 -0.167 0.000 0.218 155 G HA3 -0.114 3.746 3.960 -0.167 0.000 0.218 155 G C 1.126 176.110 174.900 0.139 0.000 1.140 155 G CA 0.552 45.712 45.100 0.100 0.000 0.775 155 G HN 0.750 nan 8.290 nan 0.000 0.545 156 D N 0.696 121.152 120.400 0.094 0.000 2.091 156 D HA -0.039 4.501 4.640 -0.167 0.000 0.199 156 D C 2.148 178.501 176.300 0.088 0.000 0.980 156 D CA 0.672 54.718 54.000 0.076 0.000 0.831 156 D CB -0.262 40.565 40.800 0.046 0.000 0.987 156 D HN 0.031 nan 8.370 nan 0.000 0.460 157 D N -0.358 120.101 120.400 0.099 0.000 2.191 157 D HA -0.245 4.295 4.640 -0.167 0.000 0.190 157 D C 1.884 178.275 176.300 0.152 0.000 1.007 157 D CA 1.006 55.074 54.000 0.114 0.000 0.865 157 D CB -0.525 40.356 40.800 0.135 0.000 0.929 157 D HN 0.288 nan 8.370 nan 0.000 0.447 158 Y N 1.472 121.831 120.300 0.098 0.000 2.089 158 Y HA -0.180 4.275 4.550 -0.159 0.000 0.282 158 Y C 2.404 178.353 175.900 0.083 0.000 1.139 158 Y CA 1.843 60.012 58.100 0.115 0.000 1.123 158 Y CB -0.291 38.242 38.460 0.120 0.000 0.980 158 Y HN -0.139 nan 8.280 nan 0.000 0.493 159 R N -0.119 120.293 120.500 -0.146 0.000 2.115 159 R HA -0.101 4.139 4.340 -0.167 0.000 0.226 159 R C 1.724 177.931 176.300 -0.155 0.000 1.100 159 R CA 1.259 57.214 56.100 -0.243 0.000 0.980 159 R CB -0.218 30.067 30.300 -0.025 0.000 0.875 159 R HN 0.412 nan 8.270 nan 0.000 0.445 160 N N -0.120 118.538 118.700 -0.069 0.000 2.395 160 N HA 0.045 4.685 4.740 -0.167 0.000 0.175 160 N C 1.536 177.023 175.510 -0.038 0.000 1.029 160 N CA 1.021 54.048 53.050 -0.039 0.000 0.897 160 N CB 0.431 38.914 38.487 -0.006 0.000 0.991 160 N HN 0.226 nan 8.380 nan 0.000 0.441 161 I N -0.691 119.858 120.570 -0.034 0.000 3.650 161 I HA 0.026 4.096 4.170 -0.167 0.000 0.261 161 I C 1.644 177.759 176.117 -0.004 0.000 1.154 161 I CA 0.457 61.752 61.300 -0.007 0.000 1.418 161 I CB -0.243 37.769 38.000 0.019 0.000 1.539 161 I HN -0.147 nan 8.210 nan 0.000 0.449 162 T N 2.010 116.564 114.554 -0.000 0.000 2.732 162 T HA -0.098 4.152 4.350 -0.167 0.000 0.261 162 T C 1.854 176.521 174.700 -0.054 0.000 1.040 162 T CA 1.322 63.455 62.100 0.055 0.000 1.145 162 T CB -0.276 68.742 68.868 0.251 0.000 0.866 162 T HN 0.103 nan 8.240 nan 0.000 0.427 163 L N 2.427 123.436 121.223 -0.356 0.000 1.989 163 L HA 0.003 4.243 4.340 -0.167 0.000 0.211 163 L C -1.008 175.757 176.870 -0.175 0.000 1.071 163 L CA 2.045 56.652 54.840 -0.389 0.000 0.749 163 L CB -1.406 40.229 42.059 -0.705 0.000 0.890 163 L HN 0.115 nan 8.230 nan 0.000 0.431 164 P HA -0.202 nan 4.420 nan 0.000 0.218 164 P C 1.443 178.727 177.300 -0.026 0.000 1.148 164 P CA 1.606 64.667 63.100 -0.066 0.000 0.822 164 P CB -0.342 31.331 31.700 -0.044 0.000 0.784 165 H N -0.448 118.569 119.070 -0.089 0.000 2.326 165 H HA -0.098 4.357 4.556 -0.167 0.000 0.301 165 H C 1.848 177.116 175.328 -0.101 0.000 1.081 165 H CA 1.221 57.226 56.048 -0.073 0.000 1.334 165 H CB -0.497 29.237 29.762 -0.047 0.000 1.385 165 H HN -0.035 nan 8.280 nan 0.000 0.504 166 L N 1.571 122.712 121.223 -0.136 0.000 2.046 166 L HA -0.125 4.115 4.340 -0.167 0.000 0.208 166 L C 2.221 178.951 176.870 -0.232 0.000 1.077 166 L CA 1.700 56.382 54.840 -0.264 0.000 0.747 166 L CB -0.487 41.393 42.059 -0.298 0.000 0.896 166 L HN 0.243 nan 8.230 nan 0.000 0.432 167 E N -0.873 119.232 120.200 -0.159 0.000 2.204 167 E HA -0.185 4.065 4.350 -0.167 0.000 0.195 167 E C 2.015 178.547 176.600 -0.114 0.000 0.990 167 E CA 1.139 57.470 56.400 -0.115 0.000 0.821 167 E CB -0.163 29.488 29.700 -0.083 0.000 0.750 167 E HN 0.683 nan 8.360 nan 0.000 0.477 168 S N -0.076 115.537 115.700 -0.145 0.000 2.603 168 S HA -0.018 4.352 4.470 -0.167 0.000 0.220 168 S C 0.646 175.148 174.600 -0.163 0.000 0.967 168 S CA -0.037 58.080 58.200 -0.137 0.000 0.920 168 S CB 0.141 63.261 63.200 -0.135 0.000 0.773 168 S HN 0.085 nan 8.310 nan 0.000 0.529 169 Q N 1.180 120.863 119.800 -0.194 0.000 2.274 169 Q HA 0.491 4.731 4.340 -0.167 0.000 0.260 169 Q C -1.068 174.865 176.000 -0.112 0.000 0.974 169 Q CA -0.429 55.269 55.803 -0.175 0.000 0.876 169 Q CB 1.802 30.400 28.738 -0.233 0.000 1.297 169 Q HN 0.249 nan 8.270 nan 0.000 0.446 170 S N 3.262 118.913 115.700 -0.082 0.000 2.488 170 S HA 0.426 4.796 4.470 -0.167 0.000 0.310 170 S C -0.744 173.832 174.600 -0.041 0.000 1.093 170 S CA -0.559 57.611 58.200 -0.051 0.000 1.129 170 S CB -0.270 62.907 63.200 -0.039 0.000 0.989 170 S HN 0.410 nan 8.310 nan 0.000 0.479 171 L N 3.165 124.372 121.223 -0.028 0.000 2.343 171 L HA 0.583 4.823 4.340 -0.167 0.000 0.275 171 L C 0.493 177.360 176.870 -0.005 0.000 1.056 171 L CA -0.649 54.189 54.840 -0.003 0.000 0.804 171 L CB 1.746 43.827 42.059 0.036 0.000 1.203 171 L HN 0.466 nan 8.230 nan 0.000 0.440 172 S N 2.751 118.452 115.700 0.001 0.000 2.433 172 S HA 0.599 4.969 4.470 -0.167 0.000 0.310 172 S C 0.078 174.643 174.600 -0.059 0.000 1.097 172 S CA -0.649 57.539 58.200 -0.020 0.000 1.103 172 S CB 0.443 63.657 63.200 0.023 0.000 0.992 172 S HN 0.553 nan 8.310 nan 0.000 0.469 173 I N 2.822 123.245 120.570 -0.244 0.000 3.426 173 I HA 0.413 4.483 4.170 -0.167 0.000 0.329 173 I C 1.281 176.969 176.117 -0.715 0.000 1.553 173 I CA -0.467 60.518 61.300 -0.525 0.000 1.019 173 I CB 0.433 38.084 38.000 -0.581 0.000 1.376 173 I HN 0.488 nan 8.210 nan 0.000 0.525 174 Q N 2.677 122.264 119.800 -0.354 0.000 2.181 174 Q HA -0.188 4.052 4.340 -0.167 0.000 0.205 174 Q C 1.923 177.852 176.000 -0.119 0.000 0.980 174 Q CA 2.839 58.520 55.803 -0.203 0.000 0.862 174 Q CB -0.295 28.428 28.738 -0.024 0.000 0.905 174 Q HN 0.844 nan 8.270 nan 0.000 0.429 175 W N -1.125 120.084 121.300 -0.152 0.000 2.374 175 W HA -0.096 4.461 4.660 -0.171 0.000 0.288 175 W C 1.182 177.613 176.519 -0.146 0.000 1.218 175 W CA 1.037 58.305 57.345 -0.129 0.000 1.245 175 W CB -0.758 28.617 29.460 -0.142 0.000 1.126 175 W HN 0.002 nan 8.180 nan 0.000 0.545 176 V N 1.268 120.618 119.914 -0.939 0.000 2.323 176 V HA -0.296 3.724 4.120 -0.167 0.000 0.244 176 V C 2.353 178.254 176.094 -0.321 0.000 1.041 176 V CA 1.831 63.560 62.300 -0.951 0.000 1.025 176 V CB -1.296 29.786 31.823 -1.235 0.000 0.656 176 V HN 0.168 nan 8.190 nan 0.000 0.451 177 Y N 0.128 120.236 120.300 -0.319 0.000 2.373 177 Y HA -0.151 4.298 4.550 -0.167 0.000 0.293 177 Y C 2.657 178.512 175.900 -0.076 0.000 1.129 177 Y CA 0.573 58.577 58.100 -0.160 0.000 1.226 177 Y CB -0.241 38.160 38.460 -0.100 0.000 1.000 177 Y HN 0.323 nan 8.280 nan 0.000 0.549 178 N N 0.886 119.644 118.700 0.097 0.000 2.104 178 N HA -0.172 4.468 4.740 -0.167 0.000 0.190 178 N C 1.665 177.218 175.510 0.072 0.000 1.024 178 N CA 1.376 54.477 53.050 0.085 0.000 0.853 178 N CB -0.415 38.128 38.487 0.095 0.000 1.008 178 N HN 0.351 nan 8.380 nan 0.000 0.424 179 I N 0.497 121.105 120.570 0.063 0.000 2.202 179 I HA -0.215 3.855 4.170 -0.167 0.000 0.242 179 I C 1.941 178.082 176.117 0.039 0.000 1.091 179 I CA 0.815 62.149 61.300 0.056 0.000 1.368 179 I CB -0.217 37.821 38.000 0.064 0.000 1.058 179 I HN 0.067 nan 8.210 nan 0.000 0.410 180 L N 0.204 121.445 121.223 0.029 0.000 2.083 180 L HA -0.203 4.037 4.340 -0.167 0.000 0.209 180 L C 1.362 178.310 176.870 0.129 0.000 1.083 180 L CA 1.138 56.021 54.840 0.071 0.000 0.752 180 L CB -0.554 41.550 42.059 0.074 0.000 0.899 180 L HN 0.278 nan 8.230 nan 0.000 0.433 181 D N -0.453 119.994 120.400 0.079 0.000 2.328 181 D HA -0.006 4.534 4.640 -0.167 0.000 0.221 181 D C 0.391 176.715 176.300 0.041 0.000 1.072 181 D CA 0.102 54.133 54.000 0.051 0.000 0.850 181 D CB 0.239 41.061 40.800 0.037 0.000 0.922 181 D HN 0.032 nan 8.370 nan 0.000 0.516 182 K N 0.005 120.433 120.400 0.047 0.000 3.129 182 K HA -0.220 4.000 4.320 -0.167 0.000 0.273 182 K C 0.799 177.417 176.600 0.029 0.000 1.123 182 K CA 0.415 56.721 56.287 0.032 0.000 0.800 182 K CB -2.131 30.380 32.500 0.019 0.000 1.238 182 K HN 0.347 nan 8.250 nan 0.000 0.492 183 K N -0.367 120.056 120.400 0.039 0.000 2.314 183 K HA 0.172 4.392 4.320 -0.167 0.000 0.198 183 K C 0.808 177.431 176.600 0.039 0.000 1.045 183 K CA 1.030 57.339 56.287 0.037 0.000 0.988 183 K CB 0.457 32.985 32.500 0.046 0.000 0.783 183 K HN 0.354 nan 8.250 nan 0.000 0.484 184 A N 0.812 123.660 122.820 0.046 0.000 2.549 184 A HA 0.372 4.592 4.320 -0.167 0.000 0.297 184 A C -0.925 176.686 177.584 0.046 0.000 1.061 184 A CA -0.573 51.491 52.037 0.046 0.000 0.690 184 A CB 1.041 20.078 19.000 0.061 0.000 1.287 184 A HN 0.311 nan 8.150 nan 0.000 0.402 185 E N -0.491 119.728 120.200 0.032 0.000 2.637 185 E HA -0.314 3.936 4.350 -0.167 0.000 0.265 185 E C 1.140 177.756 176.600 0.026 0.000 1.073 185 E CA 0.616 57.034 56.400 0.029 0.000 0.778 185 E CB -1.948 27.780 29.700 0.047 0.000 1.362 185 E HN 1.156 nan 8.360 nan 0.000 0.413 186 A N 0.761 123.592 122.820 0.018 0.000 1.877 186 A HA -0.203 4.017 4.320 -0.167 0.000 0.216 186 A C 1.715 179.301 177.584 0.004 0.000 1.186 186 A CA 1.704 53.748 52.037 0.011 0.000 0.620 186 A CB 0.010 19.014 19.000 0.007 0.000 0.822 186 A HN 0.225 nan 8.150 nan 0.000 0.443 187 D N -1.044 119.356 120.400 0.001 0.000 2.319 187 D HA 0.074 4.614 4.640 -0.167 0.000 0.230 187 D C 1.500 177.800 176.300 0.000 0.000 1.094 187 D CA 0.207 54.204 54.000 -0.004 0.000 0.856 187 D CB -0.010 40.784 40.800 -0.009 0.000 0.915 187 D HN 0.471 nan 8.370 nan 0.000 0.517 188 R N -0.104 120.403 120.500 0.011 0.000 2.300 188 R HA 0.225 4.465 4.340 -0.167 0.000 0.199 188 R C 0.867 177.194 176.300 0.046 0.000 0.920 188 R CA -0.069 56.045 56.100 0.024 0.000 1.046 188 R CB 0.704 31.020 30.300 0.026 0.000 0.984 188 R HN 0.102 nan 8.270 nan 0.000 0.493 189 I N 1.406 121.996 120.570 0.032 0.000 2.668 189 I HA -0.123 3.947 4.170 -0.167 0.000 0.285 189 I C 1.386 177.530 176.117 0.046 0.000 1.168 189 I CA 0.094 61.415 61.300 0.035 0.000 1.424 189 I CB 1.233 39.229 38.000 -0.006 0.000 1.377 189 I HN -0.086 nan 8.210 nan 0.000 0.560 190 V N 7.227 127.197 119.914 0.093 0.000 2.825 190 V HA 0.072 4.092 4.120 -0.167 0.000 0.246 190 V C 0.126 176.322 176.094 0.170 0.000 1.068 190 V CA 0.819 63.189 62.300 0.117 0.000 1.088 190 V CB -0.141 31.793 31.823 0.184 0.000 0.733 190 V HN 0.659 nan 8.190 nan 0.000 0.468 191 F N -0.167 119.760 119.950 -0.039 0.000 2.688 191 F HA 0.591 5.018 4.527 -0.166 0.000 0.308 191 F C -1.173 174.512 175.800 -0.191 0.000 1.117 191 F CA -0.781 57.161 58.000 -0.096 0.000 0.976 191 F CB 1.516 40.468 39.000 -0.080 0.000 1.291 191 F HN -0.060 nan 8.300 nan 0.000 0.439 192 E N 3.968 123.412 120.200 -1.260 0.000 2.290 192 E HA 0.259 4.509 4.350 -0.167 0.000 0.274 192 E C -2.014 173.823 176.600 -1.271 0.000 0.889 192 E CA -0.844 54.937 56.400 -1.032 0.000 0.760 192 E CB 1.607 31.045 29.700 -0.438 0.000 1.206 192 E HN 0.596 nan 8.360 nan 0.000 0.419 193 N N 5.438 123.590 118.700 -0.912 0.000 2.457 193 N HA 0.244 4.884 4.740 -0.167 0.000 0.250 193 N C -2.023 173.429 175.510 -0.097 0.000 0.982 193 N CA -2.212 50.612 53.050 -0.377 0.000 0.941 193 N CB 1.539 39.970 38.487 -0.093 0.000 1.120 193 N HN 0.342 nan 8.380 nan 0.000 0.505 194 P HA 0.051 nan 4.420 nan 0.000 0.249 194 P C -0.297 176.902 177.300 -0.169 0.000 1.229 194 P CA 0.042 63.053 63.100 -0.148 0.000 0.788 194 P CB 0.145 31.750 31.700 -0.159 0.000 1.072 195 D N 1.533 121.915 120.400 -0.031 0.000 2.434 195 D HA 0.016 4.556 4.640 -0.167 0.000 0.252 195 D C -1.268 175.041 176.300 0.014 0.000 1.185 195 D CA -1.579 52.419 54.000 -0.003 0.000 0.886 195 D CB 0.795 41.629 40.800 0.057 0.000 1.148 195 D HN -0.022 nan 8.370 nan 0.000 0.483 196 P HA -0.129 nan 4.420 nan 0.000 0.218 196 P C 1.033 178.385 177.300 0.086 0.000 1.148 196 P CA 0.689 63.789 63.100 0.000 0.000 0.822 196 P CB 0.226 31.909 31.700 -0.029 0.000 0.784 197 S N -1.221 114.526 115.700 0.078 0.000 2.371 197 S HA -0.038 4.332 4.470 -0.167 0.000 0.219 197 S C 1.240 175.920 174.600 0.133 0.000 1.040 197 S CA 0.990 59.245 58.200 0.092 0.000 0.958 197 S CB -0.640 62.596 63.200 0.059 0.000 0.860 197 S HN -0.038 nan 8.310 nan 0.000 0.487 198 D N 0.789 121.274 120.400 0.141 0.000 2.440 198 D HA 0.320 4.860 4.640 -0.167 0.000 0.216 198 D C 0.462 176.923 176.300 0.269 0.000 1.150 198 D CA 0.083 54.189 54.000 0.177 0.000 0.832 198 D CB 0.596 41.480 40.800 0.141 0.000 0.992 198 D HN 0.406 nan 8.370 nan 0.000 0.502 199 G N 0.400 109.377 108.800 0.295 0.000 2.521 199 G HA2 0.627 4.487 3.960 -0.167 0.000 0.323 199 G HA3 0.627 4.487 3.960 -0.167 0.000 0.323 199 G C -0.653 174.541 174.900 0.492 0.000 1.211 199 G CA -0.658 44.667 45.100 0.375 0.000 0.979 199 G HN 0.101 nan 8.290 nan 0.000 0.490 200 F N -2.545 117.512 119.950 0.178 0.000 2.773 200 F HA 0.667 5.097 4.527 -0.161 0.000 0.314 200 F C -1.522 174.217 175.800 -0.101 0.000 1.160 200 F CA -1.430 56.556 58.000 -0.024 0.000 0.920 200 F CB 1.441 40.492 39.000 0.085 0.000 1.323 200 F HN 0.433 nan 8.300 nan 0.000 0.457 201 V N 2.748 122.616 119.914 -0.076 0.000 2.409 201 V HA 0.473 4.493 4.120 -0.167 0.000 0.291 201 V C -0.914 175.299 176.094 0.198 0.000 1.020 201 V CA -0.605 61.642 62.300 -0.088 0.000 0.848 201 V CB 1.401 33.150 31.823 -0.124 0.000 0.990 201 V HN 0.746 nan 8.190 nan 0.000 0.430 202 L N 6.837 128.182 121.223 0.204 0.000 2.276 202 L HA 0.693 4.933 4.340 -0.167 0.000 0.286 202 L C -0.583 176.384 176.870 0.162 0.000 1.061 202 L CA 0.390 55.382 54.840 0.254 0.000 0.807 202 L CB 0.854 43.086 42.059 0.288 0.000 1.177 202 L HN 0.667 nan 8.230 nan 0.000 0.429 203 I N 5.855 126.522 120.570 0.162 0.000 2.841 203 I HA 0.481 4.551 4.170 -0.167 0.000 0.298 203 I C -2.528 173.698 176.117 0.181 0.000 1.304 203 I CA -2.197 59.197 61.300 0.156 0.000 1.019 203 I CB 2.911 40.986 38.000 0.126 0.000 1.282 203 I HN 0.467 nan 8.210 nan 0.000 0.432 204 P HA 0.024 nan 4.420 nan 0.000 0.265 204 P C -1.161 176.213 177.300 0.122 0.000 1.193 204 P CA 0.180 63.442 63.100 0.270 0.000 0.765 204 P CB 0.384 32.259 31.700 0.292 0.000 0.823 205 D N 2.234 122.638 120.400 0.007 0.000 2.357 205 D HA -0.022 4.518 4.640 -0.167 0.000 0.242 205 D C 1.187 177.421 176.300 -0.109 0.000 1.153 205 D CA -0.376 53.503 54.000 -0.202 0.000 0.918 205 D CB 0.853 41.152 40.800 -0.834 0.000 1.181 205 D HN 0.139 nan 8.370 nan 0.000 0.435 206 L N 4.086 125.220 121.223 -0.149 0.000 2.079 206 L HA -0.185 4.055 4.340 -0.167 0.000 0.210 206 L C 2.232 179.083 176.870 -0.032 0.000 1.081 206 L CA 1.920 56.688 54.840 -0.120 0.000 0.752 206 L CB -0.732 41.198 42.059 -0.215 0.000 0.896 206 L HN 0.434 nan 8.230 nan 0.000 0.433 207 K N -0.766 119.645 120.400 0.018 0.000 2.113 207 K HA -0.245 3.975 4.320 -0.167 0.000 0.208 207 K C 0.222 176.970 176.600 0.247 0.000 1.047 207 K CA 1.074 57.463 56.287 0.171 0.000 0.928 207 K CB -0.472 32.246 32.500 0.363 0.000 0.716 207 K HN 0.432 nan 8.250 nan 0.000 0.446 208 W N 2.336 123.634 121.300 -0.002 0.000 2.358 208 W HA 0.188 4.753 4.660 -0.159 0.000 0.307 208 W C 0.486 176.983 176.519 -0.037 0.000 1.203 208 W CA -1.188 56.155 57.345 -0.003 0.000 1.279 208 W CB -0.246 29.221 29.460 0.011 0.000 1.264 208 W HN 0.356 nan 8.180 nan 0.000 0.474 209 N N 2.830 121.443 118.700 -0.144 0.000 2.512 209 N HA -0.159 4.481 4.740 -0.167 0.000 0.183 209 N C 0.247 175.389 175.510 -0.613 0.000 1.073 209 N CA 0.863 53.733 53.050 -0.300 0.000 0.911 209 N CB -0.045 38.345 38.487 -0.161 0.000 0.964 209 N HN 0.718 nan 8.380 nan 0.000 0.447 210 Q N -1.826 117.148 119.800 -1.377 0.000 2.429 210 Q HA -0.173 4.066 4.340 -0.167 0.000 0.232 210 Q C 0.226 175.828 176.000 -0.662 0.000 0.724 210 Q CA 0.828 55.619 55.803 -1.687 0.000 1.287 210 Q CB -1.248 26.823 28.738 -1.110 0.000 1.429 210 Q HN 0.523 nan 8.270 nan 0.000 0.721 211 Q N 0.168 119.757 119.800 -0.351 0.000 2.408 211 Q HA 0.030 4.270 4.340 -0.167 0.000 0.205 211 Q C 0.638 176.634 176.000 -0.007 0.000 0.919 211 Q CA 0.923 56.644 55.803 -0.135 0.000 0.932 211 Q CB 0.606 29.281 28.738 -0.105 0.000 1.058 211 Q HN 0.582 nan 8.270 nan 0.000 0.517 212 Q N -1.154 118.704 119.800 0.098 0.000 2.472 212 Q HA 0.228 4.468 4.340 -0.167 0.000 0.281 212 Q C -0.123 176.057 176.000 0.301 0.000 0.997 212 Q CA -0.438 55.463 55.803 0.163 0.000 0.828 212 Q CB 0.522 29.324 28.738 0.105 0.000 1.443 212 Q HN 0.045 nan 8.270 nan 0.000 0.390 213 L N 0.589 121.924 121.223 0.186 0.000 2.492 213 L HA 0.001 4.240 4.340 -0.167 0.000 0.223 213 L C 1.185 178.037 176.870 -0.031 0.000 1.132 213 L CA 0.424 55.326 54.840 0.103 0.000 0.850 213 L CB 0.013 42.112 42.059 0.066 0.000 0.966 213 L HN 0.644 nan 8.230 nan 0.000 0.454 214 D N 1.027 121.425 120.400 -0.003 0.000 2.182 214 D HA -0.188 4.352 4.640 -0.167 0.000 0.201 214 D C 0.744 176.929 176.300 -0.192 0.000 0.986 214 D CA 1.587 55.564 54.000 -0.039 0.000 0.847 214 D CB 0.026 40.832 40.800 0.008 0.000 0.942 214 D HN 0.533 nan 8.370 nan 0.000 0.467 215 D N 0.263 120.428 120.400 -0.391 0.000 2.593 215 D HA 0.022 4.562 4.640 -0.167 0.000 0.241 215 D C 0.653 176.310 176.300 -1.072 0.000 1.257 215 D CA -0.451 52.900 54.000 -1.082 0.000 0.828 215 D CB -0.639 39.455 40.800 -1.175 0.000 1.049 215 D HN 0.113 nan 8.370 nan 0.000 0.490 216 L N 1.247 121.938 121.223 -0.886 0.000 2.578 216 L HA 0.048 4.288 4.340 -0.167 0.000 0.279 216 L C -1.026 175.334 176.870 -0.851 0.000 1.227 216 L CA 0.406 54.382 54.840 -1.440 0.000 0.900 216 L CB 0.169 41.711 42.059 -0.863 0.000 1.144 216 L HN 0.245 nan 8.230 nan 0.000 0.496 217 Y N 5.969 125.560 120.300 -1.182 0.000 2.274 217 Y HA 0.405 4.860 4.550 -0.159 0.000 0.323 217 Y C -1.647 174.229 175.900 -0.039 0.000 1.171 217 Y CA -1.340 56.588 58.100 -0.287 0.000 1.163 217 Y CB 0.980 39.445 38.460 0.008 0.000 1.183 217 Y HN 0.483 nan 8.280 nan 0.000 0.424 218 L N 6.541 127.975 121.223 0.351 0.000 2.333 218 L HA 0.623 4.863 4.340 -0.167 0.000 0.269 218 L C -0.344 176.755 176.870 0.382 0.000 1.010 218 L CA -0.881 54.125 54.840 0.276 0.000 0.818 218 L CB 2.109 44.274 42.059 0.177 0.000 1.306 218 L HN 0.489 nan 8.230 nan 0.000 0.430 219 I N -0.465 120.256 120.570 0.252 0.000 2.493 219 I HA 0.896 4.966 4.170 -0.167 0.000 0.298 219 I C -0.315 175.958 176.117 0.260 0.000 0.998 219 I CA -0.917 60.543 61.300 0.267 0.000 1.137 219 I CB 1.974 40.096 38.000 0.203 0.000 1.310 219 I HN 0.583 nan 8.210 nan 0.000 0.445 220 A N 7.286 130.288 122.820 0.303 0.000 2.249 220 A HA 0.750 4.970 4.320 -0.167 0.000 0.314 220 A C -0.476 177.255 177.584 0.246 0.000 1.290 220 A CA -0.515 51.704 52.037 0.305 0.000 0.893 220 A CB 0.267 19.410 19.000 0.238 0.000 1.165 220 A HN 0.728 nan 8.150 nan 0.000 0.530 221 I N 3.431 124.156 120.570 0.258 0.000 2.362 221 I HA 0.220 4.290 4.170 -0.167 0.000 0.289 221 I C 0.512 176.761 176.117 0.221 0.000 0.994 221 I CA -0.631 60.800 61.300 0.219 0.000 1.158 221 I CB 1.353 39.411 38.000 0.096 0.000 1.315 221 I HN 0.839 nan 8.210 nan 0.000 0.451 222 C N 4.486 123.950 119.300 0.273 0.000 2.652 222 C HA 0.219 4.579 4.460 -0.167 0.000 0.412 222 C C 1.736 176.890 174.990 0.274 0.000 1.294 222 C CA -0.405 58.763 59.018 0.251 0.000 2.127 222 C CB 0.375 28.208 27.740 0.155 0.000 2.691 222 C HN 0.764 nan 8.230 nan 0.000 0.615 223 H N 0.558 119.775 119.070 0.244 0.000 2.395 223 H HA 0.065 4.522 4.556 -0.166 0.000 0.299 223 H C 1.346 176.764 175.328 0.150 0.000 1.070 223 H CA 1.350 57.498 56.048 0.167 0.000 1.356 223 H CB -0.065 29.754 29.762 0.095 0.000 1.401 223 H HN 0.694 nan 8.280 nan 0.000 0.524 224 R N 1.586 122.234 120.500 0.246 0.000 2.570 224 R HA 0.039 4.279 4.340 -0.167 0.000 0.277 224 R C -0.399 175.954 176.300 0.089 0.000 1.039 224 R CA 0.004 56.188 56.100 0.140 0.000 1.065 224 R CB 0.459 30.829 30.300 0.116 0.000 0.964 224 R HN 0.038 nan 8.270 nan 0.000 0.428 225 R N 1.435 121.980 120.500 0.075 0.000 2.598 225 R HA 0.385 4.625 4.340 -0.167 0.000 0.279 225 R C 0.639 176.955 176.300 0.028 0.000 0.984 225 R CA 0.514 56.657 56.100 0.073 0.000 0.999 225 R CB 1.736 32.073 30.300 0.062 0.000 1.114 225 R HN 0.908 nan 8.270 nan 0.000 0.493 226 G N 1.022 109.841 108.800 0.033 0.000 2.175 226 G HA2 -0.233 3.626 3.960 -0.167 0.000 0.244 226 G HA3 -0.233 3.626 3.960 -0.167 0.000 0.244 226 G C 0.006 174.907 174.900 0.001 0.000 0.982 226 G CA -0.287 44.837 45.100 0.040 0.000 0.641 226 G HN 0.451 nan 8.290 nan 0.000 0.527 227 I N 1.003 121.518 120.570 -0.092 0.000 2.291 227 I HA 0.360 4.429 4.170 -0.167 0.000 0.292 227 I C 1.543 177.597 176.117 -0.105 0.000 1.064 227 I CA -0.590 60.629 61.300 -0.134 0.000 1.269 227 I CB 0.981 38.831 38.000 -0.249 0.000 1.418 227 I HN 0.035 nan 8.210 nan 0.000 0.485 228 R N 3.160 123.667 120.500 0.013 0.000 2.140 228 R HA 0.101 4.341 4.340 -0.167 0.000 0.213 228 R C 0.545 176.926 176.300 0.135 0.000 1.059 228 R CA 0.552 56.746 56.100 0.157 0.000 1.000 228 R CB 0.221 30.677 30.300 0.260 0.000 0.910 228 R HN 0.820 nan 8.270 nan 0.000 0.455 229 S N -1.961 113.754 115.700 0.026 0.000 2.683 229 S HA 0.078 4.448 4.470 -0.167 0.000 0.269 229 S C 0.249 174.738 174.600 -0.185 0.000 1.165 229 S CA -0.864 57.311 58.200 -0.042 0.000 0.840 229 S CB 0.387 63.686 63.200 0.165 0.000 1.169 229 S HN -0.027 nan 8.310 nan 0.000 0.490 230 L N 1.262 122.322 121.223 -0.272 0.000 2.129 230 L HA 0.031 4.271 4.340 -0.167 0.000 0.212 230 L C 2.666 179.213 176.870 -0.539 0.000 1.087 230 L CA 1.707 56.219 54.840 -0.546 0.000 0.757 230 L CB -0.551 41.051 42.059 -0.760 0.000 0.896 230 L HN 0.658 nan 8.230 nan 0.000 0.434 231 R N -0.284 119.934 120.500 -0.471 0.000 2.120 231 R HA -0.114 4.126 4.340 -0.167 0.000 0.234 231 R C 1.425 177.596 176.300 -0.215 0.000 1.123 231 R CA 1.255 57.067 56.100 -0.480 0.000 0.975 231 R CB -0.810 28.901 30.300 -0.980 0.000 0.866 231 R HN 0.475 nan 8.270 nan 0.000 0.446 232 D N 0.397 120.713 120.400 -0.139 0.000 2.349 232 D HA 0.039 4.579 4.640 -0.167 0.000 0.224 232 D C 0.384 176.648 176.300 -0.060 0.000 1.029 232 D CA 0.230 54.205 54.000 -0.043 0.000 0.879 232 D CB 0.191 40.964 40.800 -0.044 0.000 0.906 232 D HN 0.114 nan 8.370 nan 0.000 0.528 233 L N 1.091 122.239 121.223 -0.124 0.000 2.331 233 L HA 0.224 4.464 4.340 -0.167 0.000 0.278 233 L C 1.027 178.019 176.870 0.203 0.000 1.106 233 L CA -0.052 54.764 54.840 -0.039 0.000 0.824 233 L CB 1.082 43.032 42.059 -0.183 0.000 1.142 233 L HN -0.068 nan 8.230 nan 0.000 0.443 234 T N -0.705 114.082 114.554 0.388 0.000 2.864 234 T HA 0.429 4.679 4.350 -0.167 0.000 0.289 234 T C -2.291 172.493 174.700 0.140 0.000 1.082 234 T CA -1.872 60.350 62.100 0.203 0.000 1.009 234 T CB 1.936 70.873 68.868 0.114 0.000 1.234 234 T HN 0.178 nan 8.240 nan 0.000 0.526 235 P HA -0.088 nan 4.420 nan 0.000 0.220 235 P C 1.288 178.564 177.300 -0.040 0.000 1.144 235 P CA 1.047 64.160 63.100 0.022 0.000 0.800 235 P CB 0.047 31.756 31.700 0.014 0.000 0.772 236 E N -0.811 119.305 120.200 -0.139 0.000 2.171 236 E HA -0.250 4.000 4.350 -0.167 0.000 0.197 236 E C 0.840 177.247 176.600 -0.323 0.000 0.997 236 E CA 1.250 57.478 56.400 -0.287 0.000 0.810 236 E CB -0.232 29.174 29.700 -0.490 0.000 0.738 236 E HN 0.472 nan 8.360 nan 0.000 0.467 237 H N -0.893 118.182 119.070 0.009 0.000 2.551 237 H HA 0.163 4.620 4.556 -0.166 0.000 0.271 237 H C 1.716 177.041 175.328 -0.005 0.000 0.984 237 H CA -0.190 55.857 56.048 -0.002 0.000 1.164 237 H CB 0.360 30.108 29.762 -0.024 0.000 1.437 237 H HN 0.102 nan 8.280 nan 0.000 0.550 238 L N 1.033 122.300 121.223 0.074 0.000 2.013 238 L HA -0.141 4.099 4.340 -0.167 0.000 0.212 238 L C -0.499 176.398 176.870 0.046 0.000 1.073 238 L CA 1.474 56.344 54.840 0.050 0.000 0.753 238 L CB -0.989 41.093 42.059 0.038 0.000 0.890 238 L HN 0.297 nan 8.230 nan 0.000 0.432 239 P HA -0.181 nan 4.420 nan 0.000 0.218 239 P C 1.626 178.976 177.300 0.084 0.000 1.149 239 P CA 1.011 64.152 63.100 0.068 0.000 0.817 239 P CB 0.051 31.790 31.700 0.064 0.000 0.785 240 L N -0.958 120.318 121.223 0.088 0.000 2.027 240 L HA -0.091 4.149 4.340 -0.167 0.000 0.206 240 L C 2.104 178.978 176.870 0.006 0.000 1.074 240 L CA 1.786 56.683 54.840 0.094 0.000 0.745 240 L CB -1.388 40.743 42.059 0.119 0.000 0.898 240 L HN -0.150 nan 8.230 nan 0.000 0.433 241 L N -0.787 120.425 121.223 -0.018 0.000 2.056 241 L HA -0.148 4.092 4.340 -0.167 0.000 0.207 241 L C 2.774 179.555 176.870 -0.149 0.000 1.078 241 L CA 1.243 56.024 54.840 -0.098 0.000 0.749 241 L CB -0.524 41.488 42.059 -0.078 0.000 0.901 241 L HN 0.203 nan 8.230 nan 0.000 0.433 242 R N -0.193 120.248 120.500 -0.099 0.000 2.081 242 R HA -0.127 4.113 4.340 -0.167 0.000 0.235 242 R C 2.179 178.408 176.300 -0.118 0.000 1.131 242 R CA 1.321 57.328 56.100 -0.155 0.000 0.960 242 R CB -0.342 29.975 30.300 0.029 0.000 0.856 242 R HN 0.375 nan 8.270 nan 0.000 0.436 243 N N 0.886 119.599 118.700 0.023 0.000 2.043 243 N HA -0.151 4.489 4.740 -0.167 0.000 0.193 243 N C 1.836 177.356 175.510 0.018 0.000 1.037 243 N CA 1.328 54.471 53.050 0.154 0.000 0.851 243 N CB -0.272 38.405 38.487 0.317 0.000 1.027 243 N HN 0.169 nan 8.380 nan 0.000 0.422 244 I N 0.904 121.260 120.570 -0.357 0.000 2.118 244 I HA -0.270 3.800 4.170 -0.167 0.000 0.241 244 I C 2.406 178.431 176.117 -0.155 0.000 1.070 244 I CA 0.932 61.794 61.300 -0.731 0.000 1.327 244 I CB -0.271 37.372 38.000 -0.595 0.000 1.034 244 I HN 0.181 nan 8.210 nan 0.000 0.405 245 L N 0.477 121.591 121.223 -0.182 0.000 1.961 245 L HA -0.280 3.960 4.340 -0.167 0.000 0.210 245 L C 2.623 179.483 176.870 -0.016 0.000 1.072 245 L CA 2.365 57.116 54.840 -0.148 0.000 0.749 245 L CB -0.868 40.945 42.059 -0.410 0.000 0.889 245 L HN 0.381 nan 8.230 nan 0.000 0.432 246 H N -1.231 117.880 119.070 0.068 0.000 2.372 246 H HA -0.086 4.370 4.556 -0.166 0.000 0.301 246 H C 2.260 177.604 175.328 0.026 0.000 1.065 246 H CA 1.078 57.160 56.048 0.055 0.000 1.364 246 H CB 0.177 29.966 29.762 0.045 0.000 1.406 246 H HN 0.455 nan 8.280 nan 0.000 0.521 247 Q N 0.207 120.080 119.800 0.122 0.000 2.187 247 Q HA -0.036 4.204 4.340 -0.167 0.000 0.199 247 Q C 2.593 178.450 176.000 -0.237 0.000 0.957 247 Q CA 0.835 56.584 55.803 -0.089 0.000 0.857 247 Q CB 0.121 28.857 28.738 -0.005 0.000 0.929 247 Q HN 0.529 nan 8.270 nan 0.000 0.453 248 G N 1.022 109.822 108.800 0.001 0.000 2.418 248 G HA2 -0.277 3.583 3.960 -0.167 0.000 0.217 248 G HA3 -0.277 3.583 3.960 -0.167 0.000 0.217 248 G C 1.289 176.111 174.900 -0.129 0.000 1.158 248 G CA 0.466 45.467 45.100 -0.165 0.000 0.771 248 G HN 0.258 nan 8.290 nan 0.000 0.545 249 Q N -0.412 119.458 119.800 0.118 0.000 2.119 249 Q HA -0.067 4.173 4.340 -0.167 0.000 0.201 249 Q C 2.441 178.480 176.000 0.064 0.000 0.972 249 Q CA 1.302 57.199 55.803 0.157 0.000 0.847 249 Q CB -0.068 28.795 28.738 0.208 0.000 0.903 249 Q HN 0.476 nan 8.270 nan 0.000 0.433 250 E N 0.938 121.140 120.200 0.003 0.000 2.072 250 E HA -0.134 4.116 4.350 -0.167 0.000 0.191 250 E C 1.729 178.299 176.600 -0.051 0.000 0.985 250 E CA 1.433 57.820 56.400 -0.023 0.000 0.801 250 E CB -0.264 29.409 29.700 -0.044 0.000 0.750 250 E HN 0.302 nan 8.360 nan 0.000 0.452 251 A N 0.422 123.158 122.820 -0.139 0.000 1.933 251 A HA -0.121 4.099 4.320 -0.167 0.000 0.218 251 A C 2.377 179.971 177.584 0.018 0.000 1.175 251 A CA 1.538 53.522 52.037 -0.088 0.000 0.628 251 A CB -0.639 18.271 19.000 -0.151 0.000 0.814 251 A HN 0.367 nan 8.150 nan 0.000 0.444 252 I N -0.797 119.811 120.570 0.064 0.000 2.333 252 I HA -0.165 3.905 4.170 -0.167 0.000 0.246 252 I C 2.441 178.677 176.117 0.199 0.000 1.106 252 I CA 0.574 62.010 61.300 0.227 0.000 1.411 252 I CB -0.186 37.930 38.000 0.194 0.000 1.082 252 I HN 0.343 nan 8.210 nan 0.000 0.420 253 L N 0.517 121.808 121.223 0.114 0.000 1.971 253 L HA -0.327 3.913 4.340 -0.167 0.000 0.215 253 L C 2.673 179.578 176.870 0.059 0.000 1.072 253 L CA 1.995 56.888 54.840 0.088 0.000 0.758 253 L CB -0.452 41.646 42.059 0.064 0.000 0.889 253 L HN 0.376 nan 8.230 nan 0.000 0.433 254 Q N -0.657 119.159 119.800 0.027 0.000 2.170 254 Q HA -0.283 3.957 4.340 -0.167 0.000 0.203 254 Q C 2.181 178.156 176.000 -0.042 0.000 0.976 254 Q CA 1.733 57.535 55.803 -0.000 0.000 0.858 254 Q CB 0.095 28.832 28.738 -0.002 0.000 0.907 254 Q HN 0.255 nan 8.270 nan 0.000 0.433 255 R N -0.915 119.528 120.500 -0.096 0.000 2.075 255 R HA -0.043 4.197 4.340 -0.167 0.000 0.220 255 R C 0.794 176.870 176.300 -0.374 0.000 1.118 255 R CA 1.620 57.532 56.100 -0.313 0.000 0.986 255 R CB -0.169 29.810 30.300 -0.536 0.000 0.884 255 R HN 0.349 nan 8.270 nan 0.000 0.439 256 Y N -0.150 120.191 120.300 0.068 0.000 2.445 256 Y HA 0.404 4.855 4.550 -0.165 0.000 0.247 256 Y C 0.025 175.951 175.900 0.044 0.000 1.129 256 Y CA -0.502 57.643 58.100 0.076 0.000 1.251 256 Y CB 0.742 39.266 38.460 0.107 0.000 1.176 256 Y HN -0.137 nan 8.280 nan 0.000 0.522 257 R N 0.001 120.586 120.500 0.141 0.000 3.651 257 R HA -0.227 4.013 4.340 -0.167 0.000 0.292 257 R C -0.378 175.967 176.300 0.074 0.000 1.161 257 R CA 0.713 56.865 56.100 0.086 0.000 0.787 257 R CB -2.224 28.111 30.300 0.059 0.000 1.249 257 R HN 0.434 nan 8.270 nan 0.000 0.476 258 M N 1.338 121.004 119.600 0.110 0.000 2.088 258 M HA 0.229 4.609 4.480 -0.167 0.000 0.346 258 M C 0.133 176.493 176.300 0.100 0.000 1.111 258 M CA -0.154 55.184 55.300 0.063 0.000 1.017 258 M CB 0.852 33.495 32.600 0.072 0.000 1.568 258 M HN -0.062 nan 8.290 nan 0.000 0.445 259 K N 2.525 122.987 120.400 0.104 0.000 2.276 259 K HA 0.191 4.410 4.320 -0.167 0.000 0.259 259 K C 1.149 177.853 176.600 0.173 0.000 1.001 259 K CA 0.223 56.595 56.287 0.142 0.000 0.927 259 K CB 0.583 33.181 32.500 0.163 0.000 0.969 259 K HN 0.953 nan 8.250 nan 0.000 0.490 260 G N 1.677 110.561 108.800 0.140 0.000 2.432 260 G HA2 -0.257 3.603 3.960 -0.167 0.000 0.219 260 G HA3 -0.257 3.603 3.960 -0.167 0.000 0.219 260 G C 0.928 175.894 174.900 0.111 0.000 1.135 260 G CA 1.000 46.181 45.100 0.134 0.000 0.767 260 G HN 0.840 nan 8.290 nan 0.000 0.550 261 D N -0.497 119.958 120.400 0.092 0.000 2.378 261 D HA -0.035 4.505 4.640 -0.167 0.000 0.227 261 D C 1.392 177.680 176.300 -0.019 0.000 1.012 261 D CA 0.464 54.482 54.000 0.029 0.000 0.905 261 D CB -0.647 40.155 40.800 0.003 0.000 0.895 261 D HN 0.428 nan 8.370 nan 0.000 0.532 262 H N -0.972 118.124 119.070 0.044 0.000 2.551 262 H HA 0.398 4.854 4.556 -0.166 0.000 0.271 262 H C -0.080 175.275 175.328 0.045 0.000 0.984 262 H CA -0.085 55.987 56.048 0.041 0.000 1.164 262 H CB 0.367 30.156 29.762 0.045 0.000 1.437 262 H HN 0.040 nan 8.280 nan 0.000 0.550 263 L N 1.036 122.345 121.223 0.144 0.000 2.322 263 L HA 0.401 4.641 4.340 -0.167 0.000 0.281 263 L C -0.057 176.852 176.870 0.065 0.000 1.014 263 L CA -0.732 54.182 54.840 0.122 0.000 0.815 263 L CB 2.110 44.267 42.059 0.163 0.000 1.247 263 L HN 0.053 nan 8.230 nan 0.000 0.421 264 R N 3.022 123.559 120.500 0.062 0.000 2.207 264 R HA 0.564 4.804 4.340 -0.167 0.000 0.334 264 R C -1.583 174.774 176.300 0.095 0.000 1.013 264 R CA -0.427 55.703 56.100 0.051 0.000 0.858 264 R CB 1.156 31.464 30.300 0.013 0.000 1.094 264 R HN 0.436 nan 8.270 nan 0.000 0.457 265 V N 7.147 127.059 119.914 -0.003 0.000 2.376 265 V HA 0.402 4.422 4.120 -0.167 0.000 0.287 265 V C -1.069 174.954 176.094 -0.117 0.000 1.015 265 V CA -0.645 61.498 62.300 -0.260 0.000 0.834 265 V CB 0.632 32.156 31.823 -0.499 0.000 1.001 265 V HN 0.791 nan 8.190 nan 0.000 0.428 266 Y N 3.627 123.767 120.300 -0.266 0.000 2.655 266 Y HA 0.903 5.371 4.550 -0.137 0.000 0.336 266 Y C -1.488 174.350 175.900 -0.104 0.000 1.154 266 Y CA -1.679 56.327 58.100 -0.158 0.000 1.055 266 Y CB 1.454 39.846 38.460 -0.113 0.000 1.295 266 Y HN 0.329 nan 8.280 nan 0.000 0.465 267 L N 1.399 122.632 121.223 0.017 0.000 2.322 267 L HA 0.495 4.735 4.340 -0.167 0.000 0.269 267 L C -0.542 176.446 176.870 0.196 0.000 1.012 267 L CA -0.666 54.132 54.840 -0.069 0.000 0.815 267 L CB 1.550 43.492 42.059 -0.194 0.000 1.295 267 L HN 0.753 nan 8.230 nan 0.000 0.438 268 H N 0.278 119.428 119.070 0.134 0.000 2.487 268 H HA 0.373 4.821 4.556 -0.181 0.000 0.333 268 H C -1.527 173.863 175.328 0.103 0.000 1.114 268 H CA -0.289 55.848 56.048 0.149 0.000 1.310 268 H CB 1.172 30.991 29.762 0.095 0.000 1.462 268 H HN 0.461 nan 8.280 nan 0.000 0.516 269 Y N 3.146 123.547 120.300 0.168 0.000 2.332 269 Y HA 0.235 4.678 4.550 -0.178 0.000 0.325 269 Y C -1.307 174.577 175.900 -0.027 0.000 1.054 269 Y CA -0.737 57.336 58.100 -0.044 0.000 1.119 269 Y CB 0.760 39.126 38.460 -0.158 0.000 1.168 269 Y HN 0.495 nan 8.280 nan 0.000 0.439 270 L N 8.157 129.059 121.223 -0.535 0.000 2.439 270 L HA 0.327 4.567 4.340 -0.167 0.000 0.269 270 L C -1.936 174.702 176.870 -0.386 0.000 1.179 270 L CA -1.724 52.620 54.840 -0.826 0.000 0.828 270 L CB 0.554 42.211 42.059 -0.670 0.000 1.106 270 L HN 0.483 nan 8.230 nan 0.000 0.467 271 P HA 0.110 nan 4.420 nan 0.000 0.274 271 P C -0.185 176.922 177.300 -0.322 0.000 1.237 271 P CA -0.410 62.502 63.100 -0.314 0.000 0.793 271 P CB 1.201 32.603 31.700 -0.496 0.000 0.977 272 S N 0.238 115.903 115.700 -0.058 0.000 2.436 272 S HA 0.028 4.398 4.470 -0.167 0.000 0.228 272 S C 0.376 175.106 174.600 0.216 0.000 1.014 272 S CA 0.839 59.110 58.200 0.118 0.000 0.950 272 S CB -0.654 62.751 63.200 0.342 0.000 0.784 272 S HN 0.635 nan 8.310 nan 0.000 0.504 273 Y N -2.591 117.720 120.300 0.018 0.000 2.534 273 Y HA 0.618 5.071 4.550 -0.161 0.000 0.345 273 Y C -1.275 174.584 175.900 -0.068 0.000 1.031 273 Y CA -1.662 56.463 58.100 0.041 0.000 1.022 273 Y CB 0.595 39.134 38.460 0.131 0.000 1.292 273 Y HN -0.125 nan 8.280 nan 0.000 0.459 274 Y N 2.020 122.441 120.300 0.202 0.000 2.827 274 Y HA 0.301 4.753 4.550 -0.164 0.000 0.373 274 Y C -0.414 175.587 175.900 0.169 0.000 1.198 274 Y CA -0.357 57.817 58.100 0.124 0.000 1.589 274 Y CB -0.088 38.421 38.460 0.082 0.000 1.682 274 Y HN 0.763 nan 8.280 nan 0.000 0.506 275 H N 0.508 119.674 119.070 0.160 0.000 3.172 275 H HA 0.311 4.766 4.556 -0.168 0.000 0.322 275 H C -0.853 174.555 175.328 0.135 0.000 1.003 275 H CA -1.171 54.962 56.048 0.141 0.000 1.466 275 H CB 0.741 30.574 29.762 0.117 0.000 1.673 275 H HN 0.376 nan 8.280 nan 0.000 0.512 276 L N 5.429 126.607 121.223 -0.074 0.000 2.742 276 L HA -0.019 4.221 4.340 -0.167 0.000 0.297 276 L C -0.686 176.234 176.870 0.084 0.000 1.238 276 L CA 1.470 56.247 54.840 -0.105 0.000 0.895 276 L CB -0.342 41.591 42.059 -0.209 0.000 1.166 276 L HN 0.961 nan 8.230 nan 0.000 0.494 277 H N 1.617 120.601 119.070 -0.144 0.000 3.094 277 H HA 0.717 5.176 4.556 -0.161 0.000 0.346 277 H C -1.580 173.560 175.328 -0.313 0.000 1.238 277 H CA -1.313 54.647 56.048 -0.147 0.000 1.209 277 H CB 0.758 30.463 29.762 -0.094 0.000 1.911 277 H HN 0.311 nan 8.280 nan 0.000 0.540 278 V N 2.655 122.425 119.914 -0.241 0.000 2.555 278 V HA 0.280 4.300 4.120 -0.167 0.000 0.302 278 V C -0.234 175.641 176.094 -0.365 0.000 1.038 278 V CA -0.799 61.275 62.300 -0.377 0.000 0.887 278 V CB 1.523 33.180 31.823 -0.276 0.000 0.991 278 V HN 0.829 nan 8.190 nan 0.000 0.434 279 H N 3.814 122.624 119.070 -0.433 0.000 2.489 279 H HA 0.431 4.887 4.556 -0.167 0.000 0.322 279 H C -1.365 173.722 175.328 -0.402 0.000 1.091 279 H CA -0.305 55.544 56.048 -0.331 0.000 1.291 279 H CB 1.296 30.555 29.762 -0.837 0.000 1.436 279 H HN 0.453 nan 8.280 nan 0.000 0.480 280 F N 2.132 122.117 119.950 0.058 0.000 2.347 280 F HA 0.202 4.638 4.527 -0.151 0.000 0.366 280 F C 0.692 176.533 175.800 0.068 0.000 1.107 280 F CA -0.611 57.421 58.000 0.053 0.000 1.058 280 F CB 1.500 40.540 39.000 0.067 0.000 1.236 280 F HN 0.393 nan 8.300 nan 0.000 0.456 281 T N 0.061 114.705 114.554 0.150 0.000 2.907 281 T HA 0.833 5.083 4.350 -0.167 0.000 0.292 281 T C -0.225 174.538 174.700 0.104 0.000 1.043 281 T CA -1.110 61.052 62.100 0.104 0.000 1.003 281 T CB 1.753 70.653 68.868 0.053 0.000 1.084 281 T HN 0.677 nan 8.240 nan 0.000 0.483 282 A N 2.385 125.257 122.820 0.086 0.000 2.540 282 A HA 0.380 4.600 4.320 -0.167 0.000 0.239 282 A C 1.406 179.069 177.584 0.131 0.000 1.061 282 A CA -0.541 51.558 52.037 0.103 0.000 0.758 282 A CB -0.289 18.747 19.000 0.060 0.000 0.991 282 A HN 1.083 nan 8.150 nan 0.000 0.502 283 L N 3.445 124.734 121.223 0.111 0.000 2.127 283 L HA -0.050 4.190 4.340 -0.167 0.000 0.211 283 L C 2.186 179.090 176.870 0.058 0.000 1.089 283 L CA 2.736 57.607 54.840 0.051 0.000 0.757 283 L CB -0.652 41.412 42.059 0.008 0.000 0.899 283 L HN 0.768 nan 8.230 nan 0.000 0.434 284 G N -1.741 107.125 108.800 0.110 0.000 2.650 284 G HA2 -0.162 3.698 3.960 -0.167 0.000 0.214 284 G HA3 -0.162 3.698 3.960 -0.167 0.000 0.214 284 G C 0.645 175.648 174.900 0.172 0.000 1.136 284 G CA -0.193 44.975 45.100 0.113 0.000 0.789 284 G HN 0.359 nan 8.290 nan 0.000 0.536 285 F N 1.433 121.375 119.950 -0.014 0.000 2.445 285 F HA 0.343 4.777 4.527 -0.155 0.000 0.359 285 F C 0.078 175.853 175.800 -0.043 0.000 1.101 285 F CA -1.091 56.893 58.000 -0.027 0.000 1.177 285 F CB 0.855 39.818 39.000 -0.062 0.000 1.110 285 F HN 0.020 nan 8.300 nan 0.000 0.522 286 E N 5.873 125.998 120.200 -0.124 0.000 1.802 286 E HA 0.243 4.493 4.350 -0.167 0.000 0.265 286 E C -0.030 176.168 176.600 -0.670 0.000 1.168 286 E CA -0.425 55.798 56.400 -0.295 0.000 1.033 286 E CB 0.420 30.051 29.700 -0.114 0.000 1.095 286 E HN 0.612 nan 8.360 nan 0.000 0.436 287 A N 3.652 125.932 122.820 -0.900 0.000 2.272 287 A HA 0.460 4.680 4.320 -0.167 0.000 0.275 287 A C -2.240 175.035 177.584 -0.514 0.000 1.096 287 A CA -1.548 49.768 52.037 -1.202 0.000 0.822 287 A CB 0.127 18.544 19.000 -0.973 0.000 1.088 287 A HN 0.236 nan 8.150 nan 0.000 0.495 288 P HA 0.308 nan 4.420 nan 0.000 0.271 288 P C 0.648 178.014 177.300 0.109 0.000 1.226 288 P CA 1.496 64.578 63.100 -0.031 0.000 0.765 288 P CB 0.600 32.400 31.700 0.166 0.000 0.835 289 G N 3.039 111.831 108.800 -0.013 0.000 2.198 289 G HA2 -0.294 3.566 3.960 -0.167 0.000 0.260 289 G HA3 -0.294 3.566 3.960 -0.167 0.000 0.260 289 G C 0.824 175.703 174.900 -0.035 0.000 1.025 289 G CA 0.553 45.629 45.100 -0.040 0.000 0.769 289 G HN 0.606 nan 8.290 nan 0.000 0.507 290 S N -0.926 114.617 115.700 -0.262 0.000 2.593 290 S HA 0.467 4.836 4.470 -0.167 0.000 0.217 290 S C 1.575 175.946 174.600 -0.383 0.000 0.966 290 S CA 0.757 58.609 58.200 -0.580 0.000 0.914 290 S CB 0.477 63.318 63.200 -0.599 0.000 0.776 290 S HN 1.570 nan 8.310 nan 0.000 0.523 291 G N 0.845 109.504 108.800 -0.235 0.000 2.664 291 G HA2 0.307 4.167 3.960 -0.167 0.000 0.242 291 G HA3 0.307 4.167 3.960 -0.167 0.000 0.242 291 G C 0.829 175.626 174.900 -0.172 0.000 1.225 291 G CA -0.068 44.929 45.100 -0.172 0.000 0.849 291 G HN 0.276 nan 8.290 nan 0.000 0.581 292 V N 0.378 120.207 119.914 -0.141 0.000 2.626 292 V HA -0.063 3.957 4.120 -0.167 0.000 0.252 292 V C 2.535 178.559 176.094 -0.117 0.000 1.067 292 V CA 2.282 64.496 62.300 -0.143 0.000 1.081 292 V CB -0.370 31.386 31.823 -0.111 0.000 0.686 292 V HN 0.866 nan 8.190 nan 0.000 0.468 293 E N 0.265 120.425 120.200 -0.066 0.000 2.516 293 E HA -0.206 4.043 4.350 -0.167 0.000 0.199 293 E C 1.902 178.535 176.600 0.055 0.000 1.069 293 E CA 0.949 57.347 56.400 -0.003 0.000 0.876 293 E CB -0.031 29.671 29.700 0.003 0.000 0.843 293 E HN 0.666 nan 8.360 nan 0.000 0.530 294 R N -0.395 120.107 120.500 0.002 0.000 2.650 294 R HA 0.305 4.545 4.340 -0.167 0.000 0.212 294 R C 0.022 176.408 176.300 0.144 0.000 0.904 294 R CA 0.633 56.789 56.100 0.094 0.000 1.021 294 R CB 0.786 31.098 30.300 0.020 0.000 1.519 294 R HN 0.081 nan 8.270 nan 0.000 0.639 295 A N 1.456 124.250 122.820 -0.043 0.000 2.309 295 A HA 0.427 4.647 4.320 -0.167 0.000 0.298 295 A C -1.173 176.289 177.584 -0.204 0.000 1.165 295 A CA -0.210 51.812 52.037 -0.025 0.000 0.821 295 A CB 0.281 19.023 19.000 -0.430 0.000 1.102 295 A HN 0.376 nan 8.150 nan 0.000 0.500 296 H N 3.098 122.230 119.070 0.104 0.000 2.800 296 H HA 0.280 4.823 4.556 -0.021 0.000 0.322 296 H C -0.789 174.564 175.328 0.042 0.000 0.979 296 H CA -0.426 55.654 56.048 0.054 0.000 1.277 296 H CB 1.166 30.945 29.762 0.028 0.000 1.484 296 H HN 0.552 nan 8.280 nan 0.000 0.512 297 L N 3.619 124.894 121.223 0.086 0.000 2.453 297 L HA -0.029 4.210 4.340 -0.167 0.000 0.272 297 L C 1.948 178.818 176.870 0.000 0.000 1.182 297 L CA -0.009 54.854 54.840 0.039 0.000 0.858 297 L CB 1.100 43.157 42.059 -0.004 0.000 1.120 297 L HN 0.537 nan 8.230 nan 0.000 0.474 298 L N 2.776 123.959 121.223 -0.067 0.000 2.046 298 L HA -0.210 4.030 4.340 -0.167 0.000 0.208 298 L C 2.573 179.391 176.870 -0.088 0.000 1.077 298 L CA 1.639 56.407 54.840 -0.120 0.000 0.747 298 L CB -0.138 41.794 42.059 -0.213 0.000 0.896 298 L HN 0.947 nan 8.230 nan 0.000 0.432 299 A N -0.187 122.591 122.820 -0.070 0.000 1.917 299 A HA -0.275 3.945 4.320 -0.167 0.000 0.219 299 A C 2.039 179.611 177.584 -0.019 0.000 1.182 299 A CA 2.057 54.073 52.037 -0.034 0.000 0.633 299 A CB -0.529 18.465 19.000 -0.011 0.000 0.819 299 A HN 0.575 nan 8.150 nan 0.000 0.448 300 E N -0.539 119.653 120.200 -0.013 0.000 2.072 300 E HA -0.086 4.164 4.350 -0.167 0.000 0.190 300 E C 2.051 178.653 176.600 0.004 0.000 0.982 300 E CA 1.114 57.511 56.400 -0.005 0.000 0.803 300 E CB -0.293 29.413 29.700 0.011 0.000 0.755 300 E HN 0.416 nan 8.360 nan 0.000 0.453 301 V N 1.862 121.795 119.914 0.031 0.000 2.287 301 V HA -0.270 3.749 4.120 -0.167 0.000 0.248 301 V C 2.307 178.429 176.094 0.047 0.000 1.053 301 V CA 1.561 63.905 62.300 0.074 0.000 1.027 301 V CB -0.426 31.354 31.823 -0.072 0.000 0.646 301 V HN 0.244 nan 8.190 nan 0.000 0.447 302 I N -0.215 120.349 120.570 -0.010 0.000 2.163 302 I HA -0.270 3.800 4.170 -0.167 0.000 0.243 302 I C 2.542 178.657 176.117 -0.003 0.000 1.085 302 I CA 1.815 63.111 61.300 -0.007 0.000 1.347 302 I CB -0.402 37.584 38.000 -0.023 0.000 1.044 302 I HN 0.386 nan 8.210 nan 0.000 0.408 303 E N 0.467 120.656 120.200 -0.018 0.000 2.152 303 E HA -0.164 4.086 4.350 -0.167 0.000 0.192 303 E C 1.879 178.432 176.600 -0.079 0.000 0.983 303 E CA 0.727 57.108 56.400 -0.031 0.000 0.818 303 E CB -0.087 29.598 29.700 -0.025 0.000 0.758 303 E HN 0.436 nan 8.360 nan 0.000 0.467 304 N N 0.965 119.573 118.700 -0.153 0.000 2.069 304 N HA -0.148 4.491 4.740 -0.167 0.000 0.191 304 N C 1.875 177.236 175.510 -0.249 0.000 1.031 304 N CA 0.986 53.803 53.050 -0.389 0.000 0.852 304 N CB -0.243 37.728 38.487 -0.860 0.000 1.018 304 N HN 0.149 nan 8.380 nan 0.000 0.423 305 L N 1.032 122.208 121.223 -0.078 0.000 2.141 305 L HA -0.077 4.163 4.340 -0.167 0.000 0.209 305 L C 2.065 178.943 176.870 0.012 0.000 1.094 305 L CA 0.938 55.791 54.840 0.022 0.000 0.763 305 L CB -0.268 41.850 42.059 0.098 0.000 0.908 305 L HN 0.183 nan 8.230 nan 0.000 0.437 306 E N -0.665 119.534 120.200 -0.002 0.000 2.106 306 E HA -0.196 4.054 4.350 -0.167 0.000 0.192 306 E C 2.291 178.890 176.600 -0.002 0.000 0.984 306 E CA 1.499 57.901 56.400 0.003 0.000 0.806 306 E CB -0.108 29.595 29.700 0.004 0.000 0.750 306 E HN 0.546 nan 8.360 nan 0.000 0.458 307 C N 0.595 119.885 119.300 -0.016 0.000 2.475 307 C HA -0.021 4.339 4.460 -0.167 0.000 0.279 307 C C 0.950 175.942 174.990 0.005 0.000 1.322 307 C CA 0.021 59.034 59.018 -0.009 0.000 1.734 307 C CB -0.348 27.381 27.740 -0.018 0.000 2.005 307 C HN 0.318 nan 8.230 nan 0.000 0.495 308 D N -1.030 119.376 120.400 0.010 0.000 2.386 308 D HA 0.269 4.809 4.640 -0.167 0.000 0.247 308 D C -2.072 174.252 176.300 0.040 0.000 1.336 308 D CA -1.531 52.488 54.000 0.031 0.000 0.976 308 D CB 1.148 41.986 40.800 0.064 0.000 1.257 308 D HN -0.129 nan 8.370 nan 0.000 0.570 309 P HA -0.096 nan 4.420 nan 0.000 0.217 309 P C 0.729 178.064 177.300 0.058 0.000 1.148 309 P CA 0.963 64.089 63.100 0.044 0.000 0.828 309 P CB 0.250 31.968 31.700 0.030 0.000 0.783 310 R N -2.218 118.305 120.500 0.037 0.000 2.426 310 R HA 0.071 4.311 4.340 -0.167 0.000 0.263 310 R C 1.593 177.884 176.300 -0.015 0.000 0.961 310 R CA -0.046 56.068 56.100 0.024 0.000 1.086 310 R CB -0.754 29.549 30.300 0.005 0.000 1.186 310 R HN 0.372 nan 8.270 nan 0.000 0.537 311 H N 0.381 119.369 119.070 -0.137 0.000 2.265 311 H HA -0.211 4.239 4.556 -0.177 0.000 0.295 311 H C 0.943 176.025 175.328 -0.410 0.000 1.084 311 H CA 2.227 58.082 56.048 -0.323 0.000 1.261 311 H CB -0.047 29.407 29.762 -0.513 0.000 1.360 311 H HN 0.222 nan 8.280 nan 0.000 0.487 312 Y N -0.640 119.697 120.300 0.061 0.000 2.583 312 Y HA -0.047 4.390 4.550 -0.188 0.000 0.293 312 Y C 2.176 177.997 175.900 -0.132 0.000 1.157 312 Y CA 0.161 58.212 58.100 -0.080 0.000 1.315 312 Y CB 0.264 38.657 38.460 -0.112 0.000 1.021 312 Y HN 0.294 nan 8.280 nan 0.000 0.536 313 Q N -0.286 119.526 119.800 0.020 0.000 2.163 313 Q HA -0.113 4.126 4.340 -0.167 0.000 0.198 313 Q C 2.145 178.138 176.000 -0.011 0.000 0.954 313 Q CA 1.188 57.004 55.803 0.022 0.000 0.851 313 Q CB 0.074 28.841 28.738 0.047 0.000 0.928 313 Q HN 0.506 nan 8.270 nan 0.000 0.459 314 Q N -0.731 119.022 119.800 -0.078 0.000 2.304 314 Q HA 0.080 4.320 4.340 -0.167 0.000 0.204 314 Q C -0.045 175.876 176.000 -0.132 0.000 0.936 314 Q CA -0.010 55.740 55.803 -0.089 0.000 0.878 314 Q CB 0.552 29.227 28.738 -0.105 0.000 0.983 314 Q HN 0.010 nan 8.270 nan 0.000 0.516 315 R N 1.457 121.803 120.500 -0.256 0.000 2.594 315 R HA 0.176 4.416 4.340 -0.167 0.000 0.272 315 R C -0.478 175.742 176.300 -0.134 0.000 1.074 315 R CA 0.130 56.065 56.100 -0.275 0.000 1.105 315 R CB 0.561 30.518 30.300 -0.571 0.000 1.008 315 R HN 0.104 nan 8.270 nan 0.000 0.472 316 T N 3.790 118.301 114.554 -0.072 0.000 2.814 316 T HA 0.273 4.523 4.350 -0.167 0.000 0.297 316 T C 0.522 175.251 174.700 0.048 0.000 0.956 316 T CA -0.174 61.929 62.100 0.005 0.000 1.123 316 T CB 0.310 69.183 68.868 0.008 0.000 0.902 316 T HN 0.179 nan 8.240 nan 0.000 0.528 317 L N 3.143 124.444 121.223 0.130 0.000 2.334 317 L HA 0.503 4.742 4.340 -0.167 0.000 0.275 317 L C 0.491 177.549 176.870 0.313 0.000 1.036 317 L CA -0.788 54.199 54.840 0.245 0.000 0.807 317 L CB 1.668 43.854 42.059 0.211 0.000 1.231 317 L HN 0.553 nan 8.230 nan 0.000 0.438 318 T N 2.857 117.593 114.554 0.303 0.000 2.807 318 T HA 0.727 4.977 4.350 -0.167 0.000 0.279 318 T C -0.754 174.123 174.700 0.295 0.000 0.993 318 T CA -0.338 61.844 62.100 0.138 0.000 0.970 318 T CB 0.972 69.871 68.868 0.051 0.000 0.950 318 T HN 0.408 nan 8.240 nan 0.000 0.441 319 F N -0.113 119.915 119.950 0.129 0.000 2.713 319 F HA 0.852 5.269 4.527 -0.184 0.000 0.311 319 F C -0.788 175.034 175.800 0.037 0.000 1.141 319 F CA -1.909 56.151 58.000 0.099 0.000 0.939 319 F CB 0.668 39.747 39.000 0.132 0.000 1.325 319 F HN 0.607 nan 8.300 nan 0.000 0.453 320 A N 2.193 125.143 122.820 0.217 0.000 2.310 320 A HA 0.808 5.028 4.320 -0.167 0.000 0.299 320 A C -1.145 176.545 177.584 0.177 0.000 1.147 320 A CA -0.600 51.499 52.037 0.103 0.000 0.818 320 A CB 0.698 19.730 19.000 0.053 0.000 1.096 320 A HN 0.811 nan 8.150 nan 0.000 0.495 321 L N 1.972 123.251 121.223 0.094 0.000 2.401 321 L HA 0.455 4.694 4.340 -0.167 0.000 0.266 321 L C 0.099 176.993 176.870 0.040 0.000 0.991 321 L CA -0.810 54.089 54.840 0.099 0.000 0.818 321 L CB 2.222 44.349 42.059 0.113 0.000 1.321 321 L HN 0.862 nan 8.230 nan 0.000 0.413 322 R N 0.939 121.459 120.500 0.033 0.000 2.679 322 R HA 0.159 4.398 4.340 -0.167 0.000 0.268 322 R C 1.079 177.384 176.300 0.009 0.000 1.044 322 R CA 0.369 56.478 56.100 0.014 0.000 1.105 322 R CB 0.587 30.892 30.300 0.009 0.000 0.989 322 R HN 0.819 nan 8.270 nan 0.000 0.447 323 A N 2.353 125.174 122.820 0.002 0.000 1.940 323 A HA -0.192 4.028 4.320 -0.167 0.000 0.219 323 A C 1.199 178.783 177.584 0.001 0.000 1.176 323 A CA 1.887 53.923 52.037 -0.001 0.000 0.631 323 A CB -0.378 18.620 19.000 -0.002 0.000 0.814 323 A HN 0.883 nan 8.150 nan 0.000 0.446 324 D N -0.560 119.842 120.400 0.004 0.000 2.370 324 D HA 0.031 4.571 4.640 -0.167 0.000 0.230 324 D C -0.371 175.936 176.300 0.011 0.000 1.143 324 D CA -0.230 53.774 54.000 0.006 0.000 0.834 324 D CB -0.335 40.469 40.800 0.006 0.000 0.944 324 D HN 0.242 nan 8.370 nan 0.000 0.504 325 D N 1.143 121.550 120.400 0.012 0.000 2.280 325 D HA 0.131 4.671 4.640 -0.167 0.000 0.243 325 D C -1.576 174.720 176.300 -0.007 0.000 1.129 325 D CA -2.033 51.979 54.000 0.019 0.000 0.848 325 D CB 2.293 43.111 40.800 0.031 0.000 1.107 325 D HN -0.124 nan 8.370 nan 0.000 0.471 326 P HA -0.117 nan 4.420 nan 0.000 0.218 326 P C 1.568 178.747 177.300 -0.201 0.000 1.149 326 P CA 0.200 63.269 63.100 -0.051 0.000 0.817 326 P CB 0.302 32.033 31.700 0.052 0.000 0.785 327 L N -0.581 120.439 121.223 -0.339 0.000 2.079 327 L HA -0.152 4.087 4.340 -0.167 0.000 0.210 327 L C 2.097 178.894 176.870 -0.122 0.000 1.081 327 L CA 1.692 56.314 54.840 -0.362 0.000 0.752 327 L CB -1.576 40.346 42.059 -0.227 0.000 0.896 327 L HN -0.107 nan 8.230 nan 0.000 0.433 328 L N -0.037 121.152 121.223 -0.057 0.000 2.046 328 L HA -0.232 4.008 4.340 -0.167 0.000 0.208 328 L C 2.618 179.465 176.870 -0.039 0.000 1.077 328 L CA 2.355 57.179 54.840 -0.027 0.000 0.747 328 L CB -0.826 41.224 42.059 -0.015 0.000 0.896 328 L HN 0.490 nan 8.230 nan 0.000 0.432 329 K N -0.682 119.690 120.400 -0.046 0.000 2.057 329 K HA -0.155 4.065 4.320 -0.167 0.000 0.206 329 K C 2.057 178.633 176.600 -0.040 0.000 1.050 329 K CA 1.758 58.023 56.287 -0.038 0.000 0.935 329 K CB -0.328 32.152 32.500 -0.032 0.000 0.715 329 K HN 0.417 nan 8.250 nan 0.000 0.439 330 L N 0.953 122.139 121.223 -0.062 0.000 2.083 330 L HA -0.152 4.088 4.340 -0.167 0.000 0.209 330 L C 2.439 179.291 176.870 -0.029 0.000 1.083 330 L CA 0.897 55.705 54.840 -0.053 0.000 0.752 330 L CB -0.329 41.673 42.059 -0.094 0.000 0.899 330 L HN 0.238 nan 8.230 nan 0.000 0.433 331 L N -0.955 120.254 121.223 -0.023 0.000 2.072 331 L HA -0.181 4.059 4.340 -0.167 0.000 0.205 331 L C 2.598 179.461 176.870 -0.011 0.000 1.079 331 L CA 1.082 55.923 54.840 0.001 0.000 0.752 331 L CB -0.393 41.677 42.059 0.019 0.000 0.906 331 L HN 0.274 nan 8.230 nan 0.000 0.436 332 Q N -0.097 119.689 119.800 -0.023 0.000 2.291 332 Q HA -0.190 4.050 4.340 -0.167 0.000 0.206 332 Q C 1.261 177.251 176.000 -0.017 0.000 0.976 332 Q CA 1.106 56.895 55.803 -0.024 0.000 0.875 332 Q CB 0.082 28.804 28.738 -0.027 0.000 0.927 332 Q HN 0.520 nan 8.270 nan 0.000 0.450 333 E N -0.720 119.471 120.200 -0.014 0.000 2.444 333 E HA 0.248 4.498 4.350 -0.167 0.000 0.191 333 E C -0.390 176.207 176.600 -0.006 0.000 1.041 333 E CA -0.243 56.150 56.400 -0.010 0.000 0.883 333 E CB 0.796 30.490 29.700 -0.011 0.000 1.024 333 E HN 0.180 nan 8.360 nan 0.000 0.470 334 A N 0.000 122.818 122.820 -0.003 0.000 2.254 334 A HA 0.000 4.220 4.320 -0.167 0.000 0.244 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.004 19.000 0.007 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486