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 3bla_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 0.000 176.594 176.870 -0.460 0.000 1.165 42 L CA 0.000 54.545 54.840 -0.491 0.000 0.813 42 L CB 0.000 41.596 42.059 -0.771 0.000 0.961 43 P HA 0.218 nan 4.420 nan 0.000 0.256 43 P C -0.866 176.226 177.300 -0.347 0.000 1.384 43 P CA 0.372 63.282 63.100 -0.317 0.000 0.879 43 P CB -0.184 31.443 31.700 -0.121 0.000 1.403 44 F N -2.421 117.373 119.950 -0.260 0.000 2.985 44 F HA 0.708 5.133 4.527 -0.171 0.000 0.322 44 F C -0.998 174.721 175.800 -0.136 0.000 1.187 44 F CA -1.579 56.247 58.000 -0.291 0.000 0.910 44 F CB 0.323 38.999 39.000 -0.539 0.000 1.411 44 F HN -0.183 nan 8.300 nan 0.000 0.492 45 S N -1.360 114.522 115.700 0.304 0.000 2.595 45 S HA 0.693 5.061 4.470 -0.171 0.000 0.281 45 S C -0.116 174.625 174.600 0.236 0.000 1.117 45 S CA -0.513 57.823 58.200 0.226 0.000 0.873 45 S CB 1.096 64.350 63.200 0.091 0.000 1.108 45 S HN 2.532 nan 8.310 nan 0.000 0.477 46 G N 0.652 109.571 108.800 0.198 0.000 2.368 46 G HA2 -0.207 3.650 3.960 -0.171 0.000 0.290 46 G HA3 -0.207 3.650 3.960 -0.171 0.000 0.290 46 G C -0.459 174.512 174.900 0.118 0.000 1.098 46 G CA -0.206 44.970 45.100 0.126 0.000 1.073 46 G HN 1.144 nan 8.290 nan 0.000 0.511 47 F N 1.161 121.147 119.950 0.059 0.000 2.456 47 F HA 0.649 5.073 4.527 -0.171 0.000 0.358 47 F C 0.769 176.554 175.800 -0.026 0.000 1.095 47 F CA -0.555 57.436 58.000 -0.015 0.000 1.216 47 F CB 0.694 39.765 39.000 0.119 0.000 1.125 47 F HN 0.320 nan 8.300 nan 0.000 0.549 48 R N 7.112 127.185 120.500 -0.713 0.000 2.502 48 R HA 0.371 4.609 4.340 -0.171 0.000 0.298 48 R C -1.725 174.166 176.300 -0.683 0.000 1.018 48 R CA -1.119 54.690 56.100 -0.485 0.000 0.899 48 R CB 1.131 31.267 30.300 -0.274 0.000 1.181 48 R HN 0.786 nan 8.270 nan 0.000 0.444 49 L N 4.270 125.223 121.223 -0.450 0.000 2.534 49 L HA 0.019 4.256 4.340 -0.171 0.000 0.271 49 L C 0.628 177.346 176.870 -0.254 0.000 1.178 49 L CA 0.858 55.520 54.840 -0.296 0.000 0.907 49 L CB 0.944 42.984 42.059 -0.031 0.000 1.164 49 L HN 0.741 nan 8.230 nan 0.000 0.482 50 Q N 3.806 123.416 119.800 -0.316 0.000 2.226 50 Q HA 0.138 4.375 4.340 -0.171 0.000 0.199 50 Q C 0.065 175.981 176.000 -0.140 0.000 0.945 50 Q CA 0.812 56.441 55.803 -0.289 0.000 0.861 50 Q CB 0.318 28.721 28.738 -0.557 0.000 0.953 50 Q HN 0.701 nan 8.270 nan 0.000 0.490 51 K N -0.288 120.075 120.400 -0.063 0.000 2.569 51 K HA 0.269 4.486 4.320 -0.171 0.000 0.259 51 K C -1.467 175.212 176.600 0.132 0.000 0.932 51 K CA -0.296 56.025 56.287 0.056 0.000 0.833 51 K CB 1.999 34.565 32.500 0.109 0.000 1.340 51 K HN -0.212 nan 8.250 nan 0.000 0.429 52 V N 6.510 126.496 119.914 0.119 0.000 2.415 52 V HA 0.078 4.096 4.120 -0.171 0.000 0.267 52 V C 1.283 177.470 176.094 0.155 0.000 1.042 52 V CA -0.015 62.373 62.300 0.147 0.000 1.000 52 V CB 0.584 32.476 31.823 0.115 0.000 1.015 52 V HN 0.767 nan 8.190 nan 0.000 0.478 53 L N 4.014 125.360 121.223 0.205 0.000 2.209 53 L HA 0.229 4.467 4.340 -0.171 0.000 0.207 53 L C 1.166 178.092 176.870 0.093 0.000 1.094 53 L CA 0.864 55.809 54.840 0.176 0.000 0.790 53 L CB -0.058 42.155 42.059 0.257 0.000 0.932 53 L HN 0.654 nan 8.230 nan 0.000 0.447 54 R N 0.097 120.668 120.500 0.119 0.000 2.644 54 R HA 0.309 4.547 4.340 -0.171 0.000 0.257 54 R C -1.618 174.789 176.300 0.178 0.000 1.082 54 R CA -0.474 55.650 56.100 0.040 0.000 0.927 54 R CB 1.646 31.766 30.300 -0.299 0.000 1.258 54 R HN -0.032 nan 8.270 nan 0.000 0.459 55 E N 2.498 122.773 120.200 0.124 0.000 2.349 55 E HA 0.246 4.493 4.350 -0.171 0.000 0.290 55 E C -2.133 174.525 176.600 0.096 0.000 0.901 55 E CA -0.431 56.047 56.400 0.131 0.000 0.800 55 E CB 2.104 31.866 29.700 0.102 0.000 1.303 55 E HN 0.419 nan 8.360 nan 0.000 0.397 56 S N 2.955 118.718 115.700 0.105 0.000 2.659 56 S HA 0.593 4.960 4.470 -0.171 0.000 0.312 56 S C 0.413 175.053 174.600 0.068 0.000 1.114 56 S CA 0.221 58.468 58.200 0.078 0.000 1.063 56 S CB 1.358 64.609 63.200 0.085 0.000 0.996 56 S HN 0.639 nan 8.310 nan 0.000 0.478 57 A N 4.940 127.793 122.820 0.055 0.000 2.066 57 A HA 0.059 4.277 4.320 -0.171 0.000 0.218 57 A C 2.050 179.662 177.584 0.048 0.000 1.157 57 A CA 0.723 52.790 52.037 0.049 0.000 0.670 57 A CB -0.277 18.750 19.000 0.044 0.000 0.804 57 A HN 0.818 nan 8.150 nan 0.000 0.453 58 R N -0.400 120.128 120.500 0.047 0.000 2.073 58 R HA -0.097 4.141 4.340 -0.171 0.000 0.229 58 R C 0.385 176.717 176.300 0.052 0.000 1.120 58 R CA 1.586 57.713 56.100 0.045 0.000 0.967 58 R CB -0.083 30.239 30.300 0.037 0.000 0.862 58 R HN 0.314 nan 8.270 nan 0.000 0.436 59 D N 0.255 120.691 120.400 0.060 0.000 2.349 59 D HA 0.042 4.580 4.640 -0.171 0.000 0.214 59 D C -0.279 176.058 176.300 0.061 0.000 1.063 59 D CA 0.201 54.243 54.000 0.070 0.000 0.847 59 D CB 0.376 41.229 40.800 0.088 0.000 0.933 59 D HN -0.027 nan 8.370 nan 0.000 0.513 60 K N 0.150 120.581 120.400 0.051 0.000 3.156 60 K HA -0.194 4.023 4.320 -0.171 0.000 0.266 60 K C -0.296 176.320 176.600 0.027 0.000 0.966 60 K CA 0.293 56.599 56.287 0.033 0.000 0.719 60 K CB -1.502 31.004 32.500 0.011 0.000 1.333 60 K HN 0.375 nan 8.250 nan 0.000 0.468 61 I N -0.564 120.039 120.570 0.054 0.000 2.828 61 I HA 0.722 4.790 4.170 -0.171 0.000 0.302 61 I C -1.238 174.933 176.117 0.090 0.000 1.101 61 I CA -1.477 59.848 61.300 0.043 0.000 1.031 61 I CB 1.461 39.511 38.000 0.084 0.000 1.231 61 I HN 0.181 nan 8.210 nan 0.000 0.427 62 I N 5.295 125.875 120.570 0.017 0.000 2.775 62 I HA 0.441 4.509 4.170 -0.171 0.000 0.295 62 I C -1.892 174.222 176.117 -0.004 0.000 1.287 62 I CA -0.201 61.165 61.300 0.110 0.000 1.029 62 I CB 1.956 39.995 38.000 0.065 0.000 1.282 62 I HN 0.396 nan 8.210 nan 0.000 0.426 63 F N 7.311 127.258 119.950 -0.004 0.000 2.427 63 F HA 0.565 4.989 4.527 -0.172 0.000 0.348 63 F C -0.722 175.125 175.800 0.078 0.000 1.125 63 F CA -0.548 57.443 58.000 -0.016 0.000 0.989 63 F CB 1.430 40.389 39.000 -0.069 0.000 1.165 63 F HN 0.045 nan 8.300 nan 0.000 0.442 64 L N 3.681 125.049 121.223 0.241 0.000 2.322 64 L HA 0.420 4.657 4.340 -0.171 0.000 0.281 64 L C -0.327 176.779 176.870 0.392 0.000 1.014 64 L CA -0.703 54.319 54.840 0.303 0.000 0.815 64 L CB 1.921 44.172 42.059 0.320 0.000 1.247 64 L HN 0.645 nan 8.230 nan 0.000 0.421 65 H N 2.470 121.670 119.070 0.217 0.000 2.594 65 H HA 0.563 5.017 4.556 -0.170 0.000 0.304 65 H C -0.562 174.779 175.328 0.022 0.000 1.068 65 H CA -0.561 55.579 56.048 0.153 0.000 1.308 65 H CB 1.445 31.279 29.762 0.119 0.000 1.409 65 H HN 0.757 nan 8.280 nan 0.000 0.460 66 G N 4.406 113.214 108.800 0.014 0.000 2.563 66 G HA2 0.224 4.082 3.960 -0.171 0.000 0.302 66 G HA3 0.224 4.082 3.960 -0.171 0.000 0.302 66 G C -1.116 173.516 174.900 -0.447 0.000 1.301 66 G CA -0.832 43.886 45.100 -0.636 0.000 0.965 66 G HN 0.453 nan 8.290 nan 0.000 0.480 67 K N 0.324 120.426 120.400 -0.496 0.000 2.205 67 K HA 0.543 4.760 4.320 -0.171 0.000 0.279 67 K C 0.171 176.565 176.600 -0.343 0.000 1.027 67 K CA -0.327 55.779 56.287 -0.302 0.000 0.932 67 K CB 1.624 33.988 32.500 -0.227 0.000 1.032 67 K HN 0.671 nan 8.250 nan 0.000 0.466 68 V N -0.765 118.999 119.914 -0.250 0.000 3.130 68 V HA 0.502 4.520 4.120 -0.171 0.000 0.310 68 V C -0.670 175.366 176.094 -0.097 0.000 1.158 68 V CA -1.154 60.982 62.300 -0.274 0.000 1.029 68 V CB 1.821 33.223 31.823 -0.701 0.000 1.057 68 V HN 0.828 nan 8.190 nan 0.000 0.436 69 N N 1.901 120.583 118.700 -0.031 0.000 2.573 69 N HA -0.163 4.475 4.740 -0.171 0.000 0.280 69 N C -0.297 175.223 175.510 0.017 0.000 1.187 69 N CA 1.585 54.653 53.050 0.030 0.000 0.717 69 N CB -0.796 37.738 38.487 0.078 0.000 0.899 69 N HN 1.227 nan 8.380 nan 0.000 0.546 79 D N 0.675 121.150 120.400 0.125 0.000 2.256 79 D HA 0.593 5.130 4.640 -0.171 0.000 0.250 79 D C -0.824 175.587 176.300 0.185 0.000 1.093 79 D CA -0.125 53.983 54.000 0.181 0.000 0.882 79 D CB 1.646 42.554 40.800 0.179 0.000 1.185 79 D HN 0.473 nan 8.370 nan 0.000 0.437 80 A N 1.497 124.437 122.820 0.201 0.000 2.520 80 A HA 0.555 4.772 4.320 -0.171 0.000 0.298 80 A C -1.109 176.645 177.584 0.283 0.000 1.051 80 A CA -0.699 51.464 52.037 0.209 0.000 0.690 80 A CB 1.551 20.578 19.000 0.044 0.000 1.281 80 A HN 0.291 nan 8.150 nan 0.000 0.402 81 V N 2.023 122.076 119.914 0.232 0.000 2.417 81 V HA 0.520 4.538 4.120 -0.171 0.000 0.291 81 V C -0.459 175.738 176.094 0.172 0.000 1.024 81 V CA -0.518 61.927 62.300 0.242 0.000 0.861 81 V CB 1.497 33.462 31.823 0.235 0.000 0.985 81 V HN 0.671 nan 8.190 nan 0.000 0.436 82 V N 6.442 126.442 119.914 0.144 0.000 2.384 82 V HA 0.497 4.514 4.120 -0.171 0.000 0.287 82 V C -0.100 175.921 176.094 -0.122 0.000 1.020 82 V CA -0.423 61.867 62.300 -0.016 0.000 0.850 82 V CB 1.613 33.352 31.823 -0.139 0.000 0.987 82 V HN 0.670 nan 8.190 nan 0.000 0.436 83 I N 6.144 126.566 120.570 -0.248 0.000 2.331 83 I HA 0.478 4.546 4.170 -0.171 0.000 0.292 83 I C -0.829 175.093 176.117 -0.326 0.000 0.998 83 I CA -0.380 60.635 61.300 -0.474 0.000 1.267 83 I CB 1.388 38.972 38.000 -0.692 0.000 1.386 83 I HN 0.375 nan 8.210 nan 0.000 0.476 84 L N 6.428 127.476 121.223 -0.292 0.000 2.386 84 L HA 0.567 4.804 4.340 -0.171 0.000 0.271 84 L C -0.407 176.367 176.870 -0.160 0.000 0.993 84 L CA -0.328 54.400 54.840 -0.187 0.000 0.819 84 L CB 1.888 43.870 42.059 -0.129 0.000 1.294 84 L HN 0.555 nan 8.230 nan 0.000 0.414 85 E N 2.485 122.614 120.200 -0.120 0.000 2.287 85 E HA 0.328 4.575 4.350 -0.171 0.000 0.274 85 E C -1.226 175.335 176.600 -0.065 0.000 0.896 85 E CA -0.876 55.477 56.400 -0.078 0.000 0.788 85 E CB 1.363 31.022 29.700 -0.069 0.000 1.244 85 E HN 0.297 nan 8.360 nan 0.000 0.408 86 K N 2.465 122.831 120.400 -0.058 0.000 2.448 86 K HA 0.104 4.322 4.320 -0.171 0.000 0.278 86 K C 0.238 176.778 176.600 -0.100 0.000 1.009 86 K CA 0.111 56.346 56.287 -0.086 0.000 0.995 86 K CB 0.769 33.212 32.500 -0.094 0.000 0.917 86 K HN 0.689 nan 8.250 nan 0.000 0.481 87 T N 0.486 114.961 114.554 -0.132 0.000 2.849 87 T HA 0.404 4.652 4.350 -0.171 0.000 0.284 87 T C -2.117 172.472 174.700 -0.184 0.000 1.004 87 T CA -1.647 60.382 62.100 -0.118 0.000 1.021 87 T CB 0.495 69.301 68.868 -0.104 0.000 1.013 87 T HN 0.226 nan 8.240 nan 0.000 0.527 88 P HA 0.286 nan 4.420 nan 0.000 0.272 88 P C -0.615 176.608 177.300 -0.128 0.000 1.230 88 P CA -0.573 62.470 63.100 -0.095 0.000 0.788 88 P CB 0.170 31.872 31.700 0.005 0.000 0.949 89 F N 0.191 120.158 119.950 0.028 0.000 2.459 89 F HA 0.151 4.575 4.527 -0.172 0.000 0.346 89 F C 1.293 177.106 175.800 0.021 0.000 1.128 89 F CA 0.222 58.234 58.000 0.020 0.000 1.268 89 F CB 0.544 39.555 39.000 0.019 0.000 1.161 89 F HN 0.180 nan 8.300 nan 0.000 0.583 90 Q N 1.952 121.893 119.800 0.235 0.000 2.340 90 Q HA 0.244 4.482 4.340 -0.171 0.000 0.259 90 Q C 0.584 176.658 176.000 0.122 0.000 0.964 90 Q CA -0.468 55.418 55.803 0.138 0.000 0.900 90 Q CB 1.855 30.646 28.738 0.089 0.000 1.228 90 Q HN 0.584 nan 8.270 nan 0.000 0.449 91 V N 2.536 122.505 119.914 0.091 0.000 2.237 91 V HA -0.278 3.739 4.120 -0.171 0.000 0.245 91 V C 1.826 177.938 176.094 0.030 0.000 1.046 91 V CA 1.789 64.119 62.300 0.050 0.000 1.007 91 V CB -0.348 31.500 31.823 0.042 0.000 0.638 91 V HN 0.831 nan 8.190 nan 0.000 0.445 92 E N -0.062 120.159 120.200 0.034 0.000 2.114 92 E HA -0.311 3.936 4.350 -0.171 0.000 0.199 92 E C 2.339 178.951 176.600 0.020 0.000 1.008 92 E CA 1.872 58.286 56.400 0.023 0.000 0.810 92 E CB -0.155 29.560 29.700 0.025 0.000 0.739 92 E HN 0.700 nan 8.360 nan 0.000 0.456 93 Q N -0.097 119.722 119.800 0.032 0.000 2.187 93 Q HA -0.066 4.171 4.340 -0.171 0.000 0.199 93 Q C 2.380 178.398 176.000 0.029 0.000 0.957 93 Q CA 0.815 56.638 55.803 0.032 0.000 0.857 93 Q CB 0.167 28.931 28.738 0.044 0.000 0.929 93 Q HN 0.146 nan 8.270 nan 0.000 0.453 94 V N 1.348 121.280 119.914 0.031 0.000 2.307 94 V HA -0.273 3.745 4.120 -0.171 0.000 0.245 94 V C 2.371 178.446 176.094 -0.032 0.000 1.045 94 V CA 1.801 64.096 62.300 -0.008 0.000 1.024 94 V CB -1.023 30.758 31.823 -0.069 0.000 0.651 94 V HN 0.370 nan 8.190 nan 0.000 0.449 95 A N -0.641 122.164 122.820 -0.026 0.000 1.859 95 A HA -0.384 3.834 4.320 -0.171 0.000 0.217 95 A C 2.254 179.825 177.584 -0.022 0.000 1.198 95 A CA 2.609 54.629 52.037 -0.028 0.000 0.629 95 A CB -0.773 18.217 19.000 -0.016 0.000 0.830 95 A HN 0.597 nan 8.150 nan 0.000 0.446 96 Q N -1.042 118.752 119.800 -0.010 0.000 2.014 96 Q HA -0.242 3.995 4.340 -0.171 0.000 0.207 96 Q C 2.071 178.065 176.000 -0.011 0.000 0.993 96 Q CA 2.028 57.826 55.803 -0.007 0.000 0.850 96 Q CB -0.341 28.397 28.738 0.001 0.000 0.916 96 Q HN 0.571 nan 8.270 nan 0.000 0.417 97 L N 0.755 121.974 121.223 -0.007 0.000 1.997 97 L HA -0.239 3.999 4.340 -0.171 0.000 0.216 97 L C 2.126 178.981 176.870 -0.026 0.000 1.074 97 L CA 1.840 56.674 54.840 -0.008 0.000 0.763 97 L CB -0.611 41.448 42.059 0.001 0.000 0.890 97 L HN 0.352 nan 8.230 nan 0.000 0.434 98 L N -1.301 119.897 121.223 -0.041 0.000 2.353 98 L HA -0.156 4.081 4.340 -0.171 0.000 0.220 98 L C 1.785 178.623 176.870 -0.054 0.000 1.133 98 L CA 1.454 56.257 54.840 -0.061 0.000 0.798 98 L CB -0.632 41.381 42.059 -0.076 0.000 0.922 98 L HN 0.379 nan 8.230 nan 0.000 0.445 99 T N -0.846 113.685 114.554 -0.038 0.000 3.214 99 T HA 0.309 4.556 4.350 -0.171 0.000 0.264 99 T C 0.639 175.324 174.700 -0.024 0.000 1.012 99 T CA 0.174 62.255 62.100 -0.032 0.000 0.901 99 T CB -0.050 68.802 68.868 -0.026 0.000 1.070 99 T HN 0.397 nan 8.240 nan 0.000 0.561 100 G N 0.140 108.925 108.800 -0.024 0.000 3.194 100 G HA2 0.467 4.325 3.960 -0.171 0.000 0.160 100 G HA3 0.467 4.325 3.960 -0.171 0.000 0.160 100 G C -0.615 174.273 174.900 -0.020 0.000 1.267 100 G CA -0.444 44.646 45.100 -0.017 0.000 0.962 100 G HN 0.284 nan 8.290 nan 0.000 0.612 101 S N 2.509 118.201 115.700 -0.013 0.000 2.080 101 S HA 0.398 4.765 4.470 -0.171 0.000 0.162 101 S C -2.436 172.161 174.600 -0.005 0.000 1.618 101 S CA -0.691 57.502 58.200 -0.012 0.000 1.200 101 S CB 0.900 64.097 63.200 -0.004 0.000 1.135 101 S HN 0.506 nan 8.310 nan 0.000 0.455 102 P HA 0.159 nan 4.420 nan 0.000 0.271 102 P C -0.426 176.887 177.300 0.022 0.000 1.216 102 P CA -0.262 62.839 63.100 0.001 0.000 0.776 102 P CB 0.718 32.402 31.700 -0.027 0.000 0.881 103 E N 2.283 122.522 120.200 0.065 0.000 2.159 103 E HA 0.198 4.446 4.350 -0.171 0.000 0.272 103 E C -0.697 176.001 176.600 0.163 0.000 1.138 103 E CA -0.184 56.280 56.400 0.107 0.000 0.915 103 E CB -0.057 29.721 29.700 0.129 0.000 1.028 103 E HN 0.382 nan 8.360 nan 0.000 0.423 104 L N 3.607 124.910 121.223 0.133 0.000 2.333 104 L HA 0.439 4.676 4.340 -0.171 0.000 0.269 104 L C -0.268 176.755 176.870 0.254 0.000 1.010 104 L CA -0.798 54.145 54.840 0.172 0.000 0.818 104 L CB 2.051 44.128 42.059 0.031 0.000 1.306 104 L HN 0.447 nan 8.230 nan 0.000 0.430 105 Q N 2.089 122.097 119.800 0.347 0.000 2.274 105 Q HA 0.372 4.610 4.340 -0.171 0.000 0.268 105 Q C -1.426 174.767 176.000 0.321 0.000 1.015 105 Q CA -0.877 55.120 55.803 0.324 0.000 0.775 105 Q CB 3.050 31.988 28.738 0.334 0.000 1.256 105 Q HN 0.320 nan 8.270 nan 0.000 0.442 106 L N 3.035 124.384 121.223 0.210 0.000 2.385 106 L HA 0.080 4.318 4.340 -0.171 0.000 0.281 106 L C 0.864 177.721 176.870 -0.021 0.000 1.106 106 L CA 0.747 55.575 54.840 -0.019 0.000 0.856 106 L CB 0.956 42.998 42.059 -0.028 0.000 1.186 106 L HN 0.699 nan 8.230 nan 0.000 0.453 107 Q N 5.168 124.895 119.800 -0.121 0.000 1.984 107 Q HA 0.154 4.391 4.340 -0.171 0.000 0.196 107 Q C -0.330 175.737 176.000 0.112 0.000 0.975 107 Q CA 1.921 57.738 55.803 0.025 0.000 0.827 107 Q CB 0.149 28.864 28.738 -0.039 0.000 0.894 107 Q HN 0.642 nan 8.270 nan 0.000 0.438 108 F N -2.973 116.876 119.950 -0.170 0.000 2.711 108 F HA 0.715 5.139 4.527 -0.171 0.000 0.313 108 F C -1.186 174.521 175.800 -0.154 0.000 1.141 108 F CA -0.992 56.935 58.000 -0.123 0.000 0.941 108 F CB 1.281 40.236 39.000 -0.075 0.000 1.349 108 F HN -0.172 nan 8.300 nan 0.000 0.464 109 S N 1.342 117.073 115.700 0.052 0.000 2.668 109 S HA 0.630 4.998 4.470 -0.171 0.000 0.277 109 S C -2.295 172.398 174.600 0.156 0.000 1.170 109 S CA -0.646 57.532 58.200 -0.037 0.000 0.994 109 S CB 0.713 63.881 63.200 -0.053 0.000 1.051 109 S HN 0.896 nan 8.310 nan 0.000 0.484 110 N N 3.608 122.417 118.700 0.183 0.000 2.576 110 N HA 0.461 5.099 4.740 -0.171 0.000 0.269 110 N C -0.191 175.433 175.510 0.191 0.000 1.058 110 N CA -0.607 52.564 53.050 0.200 0.000 0.860 110 N CB 1.420 40.051 38.487 0.239 0.000 1.249 110 N HN 0.608 nan 8.380 nan 0.000 0.525 111 D N 0.882 121.350 120.400 0.113 0.000 4.072 111 D HA -0.331 4.207 4.640 -0.171 0.000 0.146 111 D C 0.830 177.145 176.300 0.026 0.000 0.777 111 D CA 3.040 57.082 54.000 0.071 0.000 1.099 111 D CB -0.726 40.122 40.800 0.080 0.000 0.497 111 D HN 0.640 nan 8.370 nan 0.000 0.483 112 I N -2.133 118.412 120.570 -0.043 0.000 3.428 112 I HA 0.139 4.207 4.170 -0.171 0.000 0.286 112 I C 0.237 176.178 176.117 -0.293 0.000 1.287 112 I CA 0.193 61.370 61.300 -0.205 0.000 1.396 112 I CB -0.281 37.516 38.000 -0.338 0.000 1.062 112 I HN 0.110 nan 8.210 nan 0.000 0.471 113 Y N 1.958 122.250 120.300 -0.012 0.000 2.361 113 Y HA 0.625 5.072 4.550 -0.171 0.000 0.332 113 Y C 0.371 176.182 175.900 -0.149 0.000 1.101 113 Y CA -0.803 57.266 58.100 -0.051 0.000 1.137 113 Y CB 1.585 40.034 38.460 -0.017 0.000 1.207 113 Y HN 0.125 nan 8.280 nan 0.000 0.463 114 S N 0.307 115.961 115.700 -0.076 0.000 2.546 114 S HA 0.637 5.005 4.470 -0.171 0.000 0.272 114 S C -0.998 173.282 174.600 -0.532 0.000 1.140 114 S CA -0.943 57.035 58.200 -0.369 0.000 0.920 114 S CB 1.650 64.734 63.200 -0.192 0.000 1.083 114 S HN 0.462 nan 8.310 nan 0.000 0.476 115 T N 2.911 116.877 114.554 -0.980 0.000 2.824 115 T HA 0.681 4.929 4.350 -0.171 0.000 0.280 115 T C -1.535 172.708 174.700 -0.763 0.000 0.995 115 T CA -0.211 61.456 62.100 -0.721 0.000 1.009 115 T CB 0.343 68.760 68.868 -0.751 0.000 0.955 115 T HN 0.596 nan 8.240 nan 0.000 0.452 116 Y N 0.594 120.760 120.300 -0.223 0.000 2.524 116 Y HA 0.350 4.798 4.550 -0.171 0.000 0.347 116 Y C 0.365 176.138 175.900 -0.212 0.000 1.005 116 Y CA -1.245 56.767 58.100 -0.147 0.000 1.025 116 Y CB 1.304 39.723 38.460 -0.070 0.000 1.275 116 Y HN 0.589 nan 8.280 nan 0.000 0.460 117 H N 3.251 122.402 119.070 0.135 0.000 2.723 117 H HA 0.254 4.707 4.556 -0.171 0.000 0.294 117 H C -0.866 174.437 175.328 -0.041 0.000 1.079 117 H CA -0.344 55.700 56.048 -0.007 0.000 1.411 117 H CB 1.555 31.349 29.762 0.054 0.000 1.439 117 H HN 0.445 nan 8.280 nan 0.000 0.474 118 L N 3.971 125.137 121.223 -0.094 0.000 2.309 118 L HA 0.351 4.589 4.340 -0.171 0.000 0.282 118 L C -1.240 175.442 176.870 -0.312 0.000 1.036 118 L CA -0.316 54.478 54.840 -0.076 0.000 0.806 118 L CB 0.533 42.570 42.059 -0.037 0.000 1.220 118 L HN 0.334 nan 8.230 nan 0.000 0.429 119 F N 5.666 125.666 119.950 0.084 0.000 2.451 119 F HA 0.494 4.919 4.527 -0.170 0.000 0.367 119 F C -1.950 173.881 175.800 0.052 0.000 1.100 119 F CA -1.607 56.434 58.000 0.068 0.000 1.171 119 F CB 0.560 39.593 39.000 0.055 0.000 1.405 119 F HN 0.450 nan 8.300 nan 0.000 0.482 120 P HA 0.199 nan 4.420 nan 0.000 0.273 120 P C -2.492 174.872 177.300 0.107 0.000 1.250 120 P CA -1.193 61.975 63.100 0.114 0.000 0.793 120 P CB -0.046 31.714 31.700 0.100 0.000 1.011 121 P HA 0.192 nan 4.420 nan 0.000 0.274 121 P C 0.875 178.203 177.300 0.046 0.000 1.237 121 P CA -0.264 62.869 63.100 0.055 0.000 0.793 121 P CB 0.909 32.632 31.700 0.039 0.000 0.977 122 R N 0.516 121.036 120.500 0.033 0.000 2.159 122 R HA -0.289 3.949 4.340 -0.171 0.000 0.252 122 R C 2.290 178.598 176.300 0.013 0.000 1.144 122 R CA 2.447 58.559 56.100 0.020 0.000 0.961 122 R CB -0.578 29.727 30.300 0.008 0.000 0.877 122 R HN 0.521 nan 8.270 nan 0.000 0.444 123 Q N -0.363 119.444 119.800 0.013 0.000 2.124 123 Q HA -0.224 4.014 4.340 -0.171 0.000 0.215 123 Q C 1.384 177.391 176.000 0.012 0.000 1.015 123 Q CA 1.834 57.642 55.803 0.009 0.000 0.890 123 Q CB -0.221 28.527 28.738 0.016 0.000 0.966 123 Q HN 0.238 nan 8.270 nan 0.000 0.412 124 L N 0.196 121.437 121.223 0.030 0.000 2.700 124 L HA 0.121 4.358 4.340 -0.171 0.000 0.234 124 L C 0.070 176.950 176.870 0.016 0.000 1.156 124 L CA 0.459 55.324 54.840 0.042 0.000 0.946 124 L CB 0.060 42.175 42.059 0.093 0.000 1.216 124 L HN 0.178 nan 8.230 nan 0.000 0.493 125 N N -0.807 117.896 118.700 0.006 0.000 2.238 125 N HA 0.025 4.662 4.740 -0.171 0.000 0.222 125 N C 0.137 175.628 175.510 -0.032 0.000 1.133 125 N CA -0.101 52.945 53.050 -0.006 0.000 0.854 125 N CB 0.196 38.697 38.487 0.023 0.000 1.041 125 N HN 0.144 nan 8.380 nan 0.000 0.510 126 D N 0.845 121.218 120.400 -0.044 0.000 2.493 126 D HA 0.011 4.548 4.640 -0.171 0.000 0.240 126 D C -0.540 175.718 176.300 -0.070 0.000 1.142 126 D CA 0.399 54.365 54.000 -0.056 0.000 0.872 126 D CB 0.902 41.666 40.800 -0.059 0.000 1.173 126 D HN -0.195 nan 8.370 nan 0.000 0.467 127 V N 4.734 124.607 119.914 -0.068 0.000 2.349 127 V HA 0.116 4.134 4.120 -0.171 0.000 0.284 127 V C 0.081 176.125 176.094 -0.083 0.000 1.014 127 V CA -1.136 61.118 62.300 -0.075 0.000 0.826 127 V CB 1.361 33.144 31.823 -0.068 0.000 1.009 127 V HN 0.494 nan 8.190 nan 0.000 0.431 128 K N 3.681 124.031 120.400 -0.083 0.000 2.466 128 K HA 0.092 4.309 4.320 -0.171 0.000 0.278 128 K C -0.134 176.401 176.600 -0.109 0.000 1.048 128 K CA 0.964 57.198 56.287 -0.088 0.000 1.088 128 K CB -0.019 32.440 32.500 -0.070 0.000 0.884 128 K HN 0.711 nan 8.250 nan 0.000 0.478 129 T N 4.679 119.163 114.554 -0.117 0.000 2.847 129 T HA 0.311 4.559 4.350 -0.171 0.000 0.291 129 T C -1.000 173.618 174.700 -0.137 0.000 0.998 129 T CA -0.710 61.308 62.100 -0.136 0.000 0.967 129 T CB 1.258 70.046 68.868 -0.134 0.000 0.954 129 T HN 0.582 nan 8.240 nan 0.000 0.441 130 T N 2.689 117.151 114.554 -0.154 0.000 2.855 130 T HA 0.686 4.934 4.350 -0.171 0.000 0.281 130 T C -0.426 174.206 174.700 -0.113 0.000 1.007 130 T CA -0.612 61.406 62.100 -0.136 0.000 1.009 130 T CB 1.520 70.297 68.868 -0.152 0.000 0.983 130 T HN 0.325 nan 8.240 nan 0.000 0.455 131 V N 2.798 122.672 119.914 -0.066 0.000 2.638 131 V HA 0.502 4.520 4.120 -0.171 0.000 0.306 131 V C -0.596 175.523 176.094 0.041 0.000 1.052 131 V CA -0.809 61.499 62.300 0.014 0.000 0.885 131 V CB 2.109 33.954 31.823 0.037 0.000 0.999 131 V HN 0.713 nan 8.190 nan 0.000 0.424 132 V N 5.406 125.363 119.914 0.071 0.000 2.334 132 V HA 0.520 4.537 4.120 -0.171 0.000 0.281 132 V C -1.151 175.031 176.094 0.146 0.000 1.016 132 V CA -0.556 61.750 62.300 0.010 0.000 0.832 132 V CB 1.136 32.853 31.823 -0.177 0.000 0.999 132 V HN 0.808 nan 8.190 nan 0.000 0.439 133 Y N 6.634 126.952 120.300 0.029 0.000 2.358 133 Y HA 0.702 5.150 4.550 -0.171 0.000 0.324 133 Y C -2.651 173.289 175.900 0.067 0.000 1.123 133 Y CA -2.272 55.880 58.100 0.087 0.000 1.067 133 Y CB 1.894 40.500 38.460 0.243 0.000 1.230 133 Y HN 0.590 nan 8.280 nan 0.000 0.429 134 P HA 0.525 nan 4.420 nan 0.000 0.276 134 P C -1.080 176.159 177.300 -0.103 0.000 1.230 134 P CA -0.316 62.553 63.100 -0.384 0.000 0.776 134 P CB 1.128 32.608 31.700 -0.367 0.000 0.888 135 A N 2.358 125.172 122.820 -0.010 0.000 2.409 135 A HA 0.497 4.714 4.320 -0.171 0.000 0.262 135 A C 0.812 178.455 177.584 0.098 0.000 1.113 135 A CA -0.268 51.761 52.037 -0.013 0.000 0.790 135 A CB -0.266 18.740 19.000 0.011 0.000 1.046 135 A HN 0.671 nan 8.150 nan 0.000 0.496 136 T N -0.157 114.586 114.554 0.315 0.000 2.816 136 T HA 0.315 4.562 4.350 -0.171 0.000 0.282 136 T C 0.864 175.631 174.700 0.111 0.000 0.993 136 T CA 0.158 62.376 62.100 0.197 0.000 0.994 136 T CB 0.861 69.829 68.868 0.167 0.000 1.025 136 T HN 0.584 nan 8.240 nan 0.000 0.529 137 E N 0.413 120.628 120.200 0.026 0.000 2.110 137 E HA -0.079 4.169 4.350 -0.171 0.000 0.193 137 E C 2.003 178.570 176.600 -0.055 0.000 0.988 137 E CA 1.414 57.804 56.400 -0.016 0.000 0.804 137 E CB -0.332 29.359 29.700 -0.014 0.000 0.745 137 E HN 0.742 nan 8.360 nan 0.000 0.458 138 K N -0.893 119.450 120.400 -0.095 0.000 2.089 138 K HA -0.234 3.984 4.320 -0.171 0.000 0.210 138 K C 2.118 178.548 176.600 -0.282 0.000 1.048 138 K CA 1.883 58.056 56.287 -0.190 0.000 0.926 138 K CB -0.406 31.946 32.500 -0.246 0.000 0.714 138 K HN 0.379 nan 8.250 nan 0.000 0.448 139 H N 0.442 119.437 119.070 -0.126 0.000 2.326 139 H HA -0.020 4.434 4.556 -0.171 0.000 0.301 139 H C 2.045 177.247 175.328 -0.209 0.000 1.081 139 H CA 1.412 57.343 56.048 -0.195 0.000 1.334 139 H CB -0.121 29.647 29.762 0.009 0.000 1.385 139 H HN 0.015 nan 8.280 nan 0.000 0.504 140 L N 0.411 121.631 121.223 -0.005 0.000 2.131 140 L HA -0.191 4.047 4.340 -0.171 0.000 0.210 140 L C 2.021 178.865 176.870 -0.044 0.000 1.092 140 L CA 0.916 55.720 54.840 -0.060 0.000 0.759 140 L CB -0.267 41.682 42.059 -0.183 0.000 0.903 140 L HN 0.393 nan 8.230 nan 0.000 0.435 141 Q N 0.095 119.846 119.800 -0.082 0.000 2.250 141 Q HA -0.122 4.116 4.340 -0.171 0.000 0.200 141 Q C 2.037 177.966 176.000 -0.119 0.000 0.941 141 Q CA 0.768 56.529 55.803 -0.070 0.000 0.872 141 Q CB -0.111 28.592 28.738 -0.058 0.000 0.965 141 Q HN 0.473 nan 8.270 nan 0.000 0.480 142 K N 0.383 120.630 120.400 -0.256 0.000 2.147 142 K HA -0.127 4.091 4.320 -0.171 0.000 0.205 142 K C 1.325 177.744 176.600 -0.301 0.000 1.049 142 K CA 1.142 57.217 56.287 -0.353 0.000 0.936 142 K CB 0.035 32.180 32.500 -0.593 0.000 0.722 142 K HN 0.218 nan 8.250 nan 0.000 0.446 143 Y N 0.137 120.410 120.300 -0.046 0.000 2.503 143 Y HA 0.101 4.548 4.550 -0.173 0.000 0.277 143 Y C 0.290 176.076 175.900 -0.190 0.000 1.102 143 Y CA -1.153 56.833 58.100 -0.190 0.000 1.261 143 Y CB 0.300 38.631 38.460 -0.215 0.000 1.096 143 Y HN -0.108 nan 8.280 nan 0.000 0.546 144 L N 2.238 123.486 121.223 0.041 0.000 2.795 144 L HA -0.188 4.050 4.340 -0.171 0.000 0.290 144 L C 0.738 177.601 176.870 -0.013 0.000 1.206 144 L CA 0.538 55.389 54.840 0.018 0.000 0.919 144 L CB -0.147 41.923 42.059 0.018 0.000 1.227 144 L HN 0.140 nan 8.230 nan 0.000 0.483 145 R N 3.560 124.050 120.500 -0.017 0.000 2.483 145 R HA 0.372 4.609 4.340 -0.171 0.000 0.329 145 R C -0.253 176.041 176.300 -0.009 0.000 0.961 145 R CA 1.117 57.204 56.100 -0.021 0.000 1.041 145 R CB -0.140 30.154 30.300 -0.010 0.000 0.930 145 R HN 0.667 nan 8.270 nan 0.000 0.413 146 Q N 3.146 122.939 119.800 -0.013 0.000 2.423 146 Q HA 0.391 4.629 4.340 -0.171 0.000 0.278 146 Q C -0.972 175.022 176.000 -0.009 0.000 1.097 146 Q CA -0.663 55.136 55.803 -0.008 0.000 0.809 146 Q CB 0.968 29.702 28.738 -0.007 0.000 1.391 146 Q HN 0.790 nan 8.270 nan 0.000 0.428 147 D N 0.966 121.362 120.400 -0.007 0.000 2.372 147 D HA 0.362 4.899 4.640 -0.171 0.000 0.243 147 D C -0.337 175.957 176.300 -0.009 0.000 1.121 147 D CA 0.112 54.107 54.000 -0.009 0.000 0.898 147 D CB 1.211 42.006 40.800 -0.009 0.000 1.202 147 D HN 0.507 nan 8.370 nan 0.000 0.428 148 L N 2.374 123.590 121.223 -0.012 0.000 2.282 148 L HA 0.376 4.613 4.340 -0.171 0.000 0.288 148 L C 0.335 177.195 176.870 -0.018 0.000 1.033 148 L CA -0.637 54.197 54.840 -0.011 0.000 0.807 148 L CB 1.099 43.151 42.059 -0.012 0.000 1.209 148 L HN 0.039 nan 8.230 nan 0.000 0.423 149 R N 2.167 122.655 120.500 -0.021 0.000 2.732 149 R HA 0.654 4.892 4.340 -0.171 0.000 0.278 149 R C -1.149 175.119 176.300 -0.054 0.000 0.976 149 R CA -0.737 55.342 56.100 -0.035 0.000 0.963 149 R CB 1.559 31.837 30.300 -0.037 0.000 1.150 149 R HN 0.319 nan 8.270 nan 0.000 0.478 150 L N 2.540 123.719 121.223 -0.072 0.000 2.309 150 L HA 0.565 4.803 4.340 -0.171 0.000 0.282 150 L C -0.806 175.963 176.870 -0.169 0.000 1.036 150 L CA -0.368 54.406 54.840 -0.111 0.000 0.806 150 L CB 1.306 43.316 42.059 -0.081 0.000 1.220 150 L HN 0.583 nan 8.230 nan 0.000 0.429 151 I N 3.449 123.833 120.570 -0.310 0.000 2.785 151 I HA 0.523 4.590 4.170 -0.171 0.000 0.302 151 I C -0.872 175.001 176.117 -0.406 0.000 1.069 151 I CA -0.455 60.632 61.300 -0.355 0.000 1.045 151 I CB 1.736 39.485 38.000 -0.419 0.000 1.236 151 I HN 0.495 nan 8.210 nan 0.000 0.429 152 R N 4.951 125.309 120.500 -0.236 0.000 2.358 152 R HA 0.305 4.543 4.340 -0.171 0.000 0.309 152 R C -0.947 175.321 176.300 -0.054 0.000 1.026 152 R CA -0.586 55.433 56.100 -0.134 0.000 0.909 152 R CB 1.235 31.494 30.300 -0.067 0.000 1.153 152 R HN 0.563 nan 8.270 nan 0.000 0.515 153 E N 2.892 123.105 120.200 0.022 0.000 2.152 153 E HA 0.073 4.321 4.350 -0.171 0.000 0.285 153 E C 0.029 176.724 176.600 0.158 0.000 1.043 153 E CA -0.264 56.237 56.400 0.168 0.000 0.839 153 E CB 0.986 30.958 29.700 0.453 0.000 1.069 153 E HN 0.492 nan 8.360 nan 0.000 0.399 154 T N 0.896 115.519 114.554 0.114 0.000 2.770 154 T HA 0.270 4.517 4.350 -0.171 0.000 0.281 154 T C 1.347 176.119 174.700 0.119 0.000 0.981 154 T CA -0.175 61.975 62.100 0.083 0.000 0.955 154 T CB 1.313 70.210 68.868 0.049 0.000 1.060 154 T HN 0.458 nan 8.240 nan 0.000 0.531 155 G N 0.168 109.016 108.800 0.080 0.000 2.421 155 G HA2 -0.156 3.702 3.960 -0.171 0.000 0.216 155 G HA3 -0.156 3.702 3.960 -0.171 0.000 0.216 155 G C 1.061 176.052 174.900 0.152 0.000 1.171 155 G CA 0.842 46.006 45.100 0.106 0.000 0.775 155 G HN 0.766 nan 8.290 nan 0.000 0.543 156 D N 0.772 121.231 120.400 0.099 0.000 2.149 156 D HA -0.024 4.514 4.640 -0.171 0.000 0.201 156 D C 2.095 178.447 176.300 0.086 0.000 0.972 156 D CA 0.708 54.757 54.000 0.081 0.000 0.835 156 D CB -0.211 40.618 40.800 0.048 0.000 0.966 156 D HN 0.152 nan 8.370 nan 0.000 0.476 157 D N -0.242 120.220 120.400 0.103 0.000 2.133 157 D HA -0.213 4.325 4.640 -0.171 0.000 0.195 157 D C 1.886 178.273 176.300 0.145 0.000 0.997 157 D CA 0.862 54.927 54.000 0.109 0.000 0.840 157 D CB -0.373 40.501 40.800 0.123 0.000 0.947 157 D HN 0.294 nan 8.370 nan 0.000 0.452 158 Y N 1.705 122.065 120.300 0.099 0.000 2.114 158 Y HA -0.151 4.301 4.550 -0.164 0.000 0.284 158 Y C 2.421 178.370 175.900 0.082 0.000 1.143 158 Y CA 1.650 59.820 58.100 0.117 0.000 1.135 158 Y CB -0.178 38.360 38.460 0.130 0.000 0.980 158 Y HN -0.196 nan 8.280 nan 0.000 0.499 159 R N -0.187 120.249 120.500 -0.107 0.000 2.115 159 R HA -0.091 4.147 4.340 -0.171 0.000 0.226 159 R C 1.648 177.864 176.300 -0.141 0.000 1.100 159 R CA 1.259 57.243 56.100 -0.194 0.000 0.980 159 R CB -0.143 30.163 30.300 0.009 0.000 0.875 159 R HN 0.405 nan 8.270 nan 0.000 0.445 160 N N -0.248 118.415 118.700 -0.063 0.000 2.415 160 N HA 0.046 4.683 4.740 -0.171 0.000 0.176 160 N C 1.506 176.992 175.510 -0.041 0.000 1.042 160 N CA 0.938 53.964 53.050 -0.039 0.000 0.902 160 N CB 0.494 38.977 38.487 -0.007 0.000 0.986 160 N HN 0.244 nan 8.380 nan 0.000 0.447 161 I N -0.665 119.880 120.570 -0.043 0.000 3.570 161 I HA 0.025 4.092 4.170 -0.171 0.000 0.270 161 I C 1.524 177.629 176.117 -0.021 0.000 1.162 161 I CA 0.505 61.796 61.300 -0.015 0.000 1.413 161 I CB -0.212 37.797 38.000 0.015 0.000 1.437 161 I HN -0.113 nan 8.210 nan 0.000 0.457 162 T N 2.136 116.660 114.554 -0.050 0.000 2.668 162 T HA -0.095 4.153 4.350 -0.171 0.000 0.258 162 T C 1.868 176.488 174.700 -0.134 0.000 1.051 162 T CA 1.109 63.199 62.100 -0.016 0.000 1.155 162 T CB -0.393 68.568 68.868 0.156 0.000 0.864 162 T HN 0.091 nan 8.240 nan 0.000 0.413 163 L N 2.901 123.853 121.223 -0.452 0.000 2.021 163 L HA -0.064 4.173 4.340 -0.171 0.000 0.215 163 L C -0.988 175.772 176.870 -0.184 0.000 1.074 163 L CA 2.201 56.794 54.840 -0.411 0.000 0.760 163 L CB -1.642 40.056 42.059 -0.602 0.000 0.889 163 L HN 0.131 nan 8.230 nan 0.000 0.433 164 P HA -0.219 nan 4.420 nan 0.000 0.215 164 P C 1.622 178.898 177.300 -0.040 0.000 1.157 164 P CA 1.819 64.877 63.100 -0.069 0.000 0.868 164 P CB -0.385 31.289 31.700 -0.042 0.000 0.788 165 H N -0.530 118.486 119.070 -0.089 0.000 2.457 165 H HA -0.010 4.443 4.556 -0.171 0.000 0.294 165 H C 1.935 177.207 175.328 -0.094 0.000 1.064 165 H CA 0.840 56.847 56.048 -0.069 0.000 1.330 165 H CB -0.539 29.197 29.762 -0.043 0.000 1.395 165 H HN 0.035 nan 8.280 nan 0.000 0.541 166 L N 0.748 121.939 121.223 -0.054 0.000 1.989 166 L HA -0.173 4.065 4.340 -0.171 0.000 0.211 166 L C 2.532 179.283 176.870 -0.198 0.000 1.071 166 L CA 1.854 56.589 54.840 -0.176 0.000 0.749 166 L CB -0.181 41.749 42.059 -0.214 0.000 0.890 166 L HN 0.194 nan 8.230 nan 0.000 0.431 167 E N -0.975 119.136 120.200 -0.149 0.000 2.338 167 E HA -0.175 4.073 4.350 -0.171 0.000 0.197 167 E C 2.055 178.578 176.600 -0.128 0.000 1.007 167 E CA 0.879 57.209 56.400 -0.116 0.000 0.849 167 E CB 0.044 29.694 29.700 -0.083 0.000 0.774 167 E HN 0.502 nan 8.360 nan 0.000 0.506 168 S N -0.777 114.812 115.700 -0.184 0.000 2.607 168 S HA -0.003 4.364 4.470 -0.171 0.000 0.224 168 S C 0.620 175.087 174.600 -0.221 0.000 0.969 168 S CA -0.103 57.974 58.200 -0.204 0.000 0.927 168 S CB 0.043 63.078 63.200 -0.275 0.000 0.772 168 S HN 0.117 nan 8.310 nan 0.000 0.533 169 Q N 0.744 120.414 119.800 -0.217 0.000 2.248 169 Q HA 0.590 4.828 4.340 -0.171 0.000 0.263 169 Q C -1.134 174.808 176.000 -0.097 0.000 1.007 169 Q CA -0.592 55.115 55.803 -0.160 0.000 0.877 169 Q CB 1.858 30.498 28.738 -0.162 0.000 1.315 169 Q HN 0.237 nan 8.270 nan 0.000 0.454 170 S N 2.083 117.744 115.700 -0.065 0.000 2.524 170 S HA 0.437 4.804 4.470 -0.171 0.000 0.227 170 S C -1.214 173.371 174.600 -0.024 0.000 1.304 170 S CA -0.519 57.659 58.200 -0.037 0.000 1.185 170 S CB -0.122 63.061 63.200 -0.029 0.000 1.104 170 S HN 0.448 nan 8.310 nan 0.000 0.475 171 L N 2.842 124.060 121.223 -0.008 0.000 2.322 171 L HA 0.594 4.832 4.340 -0.171 0.000 0.279 171 L C 0.636 177.509 176.870 0.006 0.000 1.036 171 L CA -0.719 54.124 54.840 0.004 0.000 0.807 171 L CB 1.781 43.867 42.059 0.045 0.000 1.226 171 L HN 0.519 nan 8.230 nan 0.000 0.433 172 S N 3.442 119.146 115.700 0.006 0.000 2.499 172 S HA 0.454 4.821 4.470 -0.171 0.000 0.275 172 S C 0.241 174.824 174.600 -0.027 0.000 1.257 172 S CA -0.669 57.526 58.200 -0.009 0.000 1.050 172 S CB 0.237 63.455 63.200 0.030 0.000 0.937 172 S HN 0.557 nan 8.310 nan 0.000 0.490 173 I N 2.948 123.395 120.570 -0.205 0.000 3.283 173 I HA 0.403 4.470 4.170 -0.171 0.000 0.342 173 I C 1.156 176.854 176.117 -0.698 0.000 1.510 173 I CA -0.520 60.500 61.300 -0.467 0.000 1.006 173 I CB 0.408 38.077 38.000 -0.550 0.000 1.596 173 I HN 0.527 nan 8.210 nan 0.000 0.509 174 Q N 2.608 122.211 119.800 -0.329 0.000 2.234 174 Q HA -0.169 4.068 4.340 -0.171 0.000 0.206 174 Q C 1.878 177.774 176.000 -0.174 0.000 0.980 174 Q CA 2.576 58.246 55.803 -0.220 0.000 0.869 174 Q CB -0.242 28.480 28.738 -0.027 0.000 0.912 174 Q HN 0.854 nan 8.270 nan 0.000 0.436 175 W N -1.214 119.987 121.300 -0.165 0.000 2.425 175 W HA -0.035 4.520 4.660 -0.175 0.000 0.277 175 W C 1.121 177.540 176.519 -0.166 0.000 1.231 175 W CA 0.873 58.134 57.345 -0.140 0.000 1.248 175 W CB -0.722 28.650 29.460 -0.147 0.000 1.117 175 W HN -0.008 nan 8.180 nan 0.000 0.568 176 V N 1.420 120.644 119.914 -1.150 0.000 2.283 176 V HA -0.299 3.719 4.120 -0.171 0.000 0.243 176 V C 2.393 178.253 176.094 -0.390 0.000 1.039 176 V CA 1.844 63.502 62.300 -1.070 0.000 1.016 176 V CB -1.377 29.616 31.823 -1.383 0.000 0.650 176 V HN 0.133 nan 8.190 nan 0.000 0.449 177 Y N 0.303 120.360 120.300 -0.405 0.000 2.256 177 Y HA -0.232 4.215 4.550 -0.171 0.000 0.288 177 Y C 2.697 178.525 175.900 -0.119 0.000 1.155 177 Y CA 0.859 58.832 58.100 -0.212 0.000 1.203 177 Y CB -0.299 38.082 38.460 -0.132 0.000 0.980 177 Y HN 0.336 nan 8.280 nan 0.000 0.530 178 N N 0.758 119.488 118.700 0.050 0.000 2.084 178 N HA -0.160 4.478 4.740 -0.171 0.000 0.190 178 N C 1.676 177.213 175.510 0.047 0.000 1.030 178 N CA 1.307 54.392 53.050 0.059 0.000 0.849 178 N CB -0.446 38.087 38.487 0.077 0.000 1.012 178 N HN 0.322 nan 8.380 nan 0.000 0.423 179 I N 0.530 121.120 120.570 0.033 0.000 2.226 179 I HA -0.222 3.845 4.170 -0.171 0.000 0.245 179 I C 1.849 177.967 176.117 0.002 0.000 1.100 179 I CA 0.842 62.158 61.300 0.027 0.000 1.374 179 I CB -0.164 37.859 38.000 0.038 0.000 1.057 179 I HN 0.100 nan 8.210 nan 0.000 0.413 180 L N 0.069 121.281 121.223 -0.018 0.000 2.291 180 L HA -0.146 4.091 4.340 -0.171 0.000 0.214 180 L C 0.950 177.880 176.870 0.100 0.000 1.120 180 L CA 0.923 55.761 54.840 -0.005 0.000 0.799 180 L CB -0.377 41.670 42.059 -0.020 0.000 0.925 180 L HN 0.272 nan 8.230 nan 0.000 0.446 181 D N -0.730 119.707 120.400 0.061 0.000 2.402 181 D HA 0.028 4.565 4.640 -0.171 0.000 0.216 181 D C 0.389 176.711 176.300 0.037 0.000 1.128 181 D CA -0.016 54.014 54.000 0.049 0.000 0.833 181 D CB 0.349 41.168 40.800 0.032 0.000 0.971 181 D HN -0.048 nan 8.370 nan 0.000 0.503 182 K N 0.188 120.610 120.400 0.038 0.000 3.020 182 K HA -0.247 3.971 4.320 -0.171 0.000 0.266 182 K C 0.855 177.469 176.600 0.023 0.000 1.067 182 K CA 0.459 56.761 56.287 0.025 0.000 0.780 182 K CB -1.983 30.526 32.500 0.015 0.000 1.220 182 K HN 0.351 nan 8.250 nan 0.000 0.483 183 K N -0.183 120.235 120.400 0.031 0.000 2.366 183 K HA 0.119 4.337 4.320 -0.171 0.000 0.198 183 K C 0.781 177.401 176.600 0.033 0.000 1.044 183 K CA 1.036 57.342 56.287 0.031 0.000 0.973 183 K CB 0.318 32.841 32.500 0.039 0.000 0.767 183 K HN 0.392 nan 8.250 nan 0.000 0.475 184 A N 0.449 123.292 122.820 0.039 0.000 2.589 184 A HA 0.350 4.568 4.320 -0.171 0.000 0.296 184 A C -0.803 176.804 177.584 0.039 0.000 1.062 184 A CA -0.605 51.455 52.037 0.039 0.000 0.686 184 A CB 1.065 20.098 19.000 0.054 0.000 1.282 184 A HN 0.303 nan 8.150 nan 0.000 0.404 185 E N -0.606 119.610 120.200 0.026 0.000 3.496 185 E HA -0.341 3.906 4.350 -0.171 0.000 0.300 185 E C 1.304 177.915 176.600 0.018 0.000 0.877 185 E CA 0.873 57.286 56.400 0.022 0.000 1.050 185 E CB -2.002 27.721 29.700 0.037 0.000 1.532 185 E HN 1.413 nan 8.360 nan 0.000 0.447 186 A N 1.023 123.851 122.820 0.014 0.000 1.927 186 A HA -0.261 3.956 4.320 -0.171 0.000 0.220 186 A C 1.751 179.336 177.584 0.001 0.000 1.185 186 A CA 2.039 54.080 52.037 0.008 0.000 0.639 186 A CB -0.136 18.866 19.000 0.004 0.000 0.820 186 A HN 0.328 nan 8.150 nan 0.000 0.451 187 D N -1.682 118.716 120.400 -0.002 0.000 2.342 187 D HA 0.095 4.633 4.640 -0.171 0.000 0.221 187 D C 1.452 177.750 176.300 -0.004 0.000 1.101 187 D CA 0.057 54.053 54.000 -0.007 0.000 0.837 187 D CB 0.088 40.880 40.800 -0.012 0.000 0.938 187 D HN 0.491 nan 8.370 nan 0.000 0.508 188 R N 0.033 120.536 120.500 0.005 0.000 2.280 188 R HA 0.215 4.453 4.340 -0.171 0.000 0.195 188 R C 1.029 177.352 176.300 0.039 0.000 0.935 188 R CA -0.057 56.052 56.100 0.014 0.000 1.033 188 R CB 0.797 31.104 30.300 0.012 0.000 0.964 188 R HN 0.083 nan 8.270 nan 0.000 0.489 189 I N 1.404 121.993 120.570 0.031 0.000 2.752 189 I HA -0.158 3.909 4.170 -0.171 0.000 0.289 189 I C 1.411 177.560 176.117 0.054 0.000 1.197 189 I CA 0.176 61.501 61.300 0.041 0.000 1.432 189 I CB 1.114 39.118 38.000 0.007 0.000 1.359 189 I HN -0.073 nan 8.210 nan 0.000 0.571 190 V N 7.142 127.117 119.914 0.102 0.000 2.795 190 V HA 0.080 4.098 4.120 -0.171 0.000 0.243 190 V C 0.111 176.312 176.094 0.178 0.000 1.069 190 V CA 0.824 63.200 62.300 0.128 0.000 1.089 190 V CB 0.056 31.994 31.823 0.191 0.000 0.756 190 V HN 0.642 nan 8.190 nan 0.000 0.471 191 F N 0.042 119.991 119.950 -0.002 0.000 2.665 191 F HA 0.608 5.033 4.527 -0.171 0.000 0.308 191 F C -1.039 174.683 175.800 -0.129 0.000 1.112 191 F CA -0.820 57.150 58.000 -0.050 0.000 0.972 191 F CB 1.685 40.669 39.000 -0.027 0.000 1.295 191 F HN -0.016 nan 8.300 nan 0.000 0.440 192 E N 4.162 123.606 120.200 -1.260 0.000 2.263 192 E HA 0.260 4.508 4.350 -0.171 0.000 0.268 192 E C -1.932 173.883 176.600 -1.310 0.000 0.884 192 E CA -0.871 54.923 56.400 -1.009 0.000 0.766 192 E CB 1.373 30.817 29.700 -0.427 0.000 1.196 192 E HN 0.580 nan 8.360 nan 0.000 0.416 193 N N 5.658 123.762 118.700 -0.993 0.000 2.414 193 N HA 0.226 4.863 4.740 -0.171 0.000 0.256 193 N C -2.031 173.374 175.510 -0.176 0.000 1.029 193 N CA -2.256 50.527 53.050 -0.446 0.000 0.948 193 N CB 1.485 39.848 38.487 -0.206 0.000 1.102 193 N HN 0.353 nan 8.380 nan 0.000 0.496 194 P HA 0.108 nan 4.420 nan 0.000 0.261 194 P C -0.427 176.750 177.300 -0.204 0.000 1.268 194 P CA -0.085 62.908 63.100 -0.178 0.000 0.833 194 P CB 0.114 31.706 31.700 -0.180 0.000 1.231 195 D N 1.602 121.958 120.400 -0.073 0.000 2.450 195 D HA 0.016 4.553 4.640 -0.171 0.000 0.247 195 D C -1.261 175.017 176.300 -0.038 0.000 1.162 195 D CA -1.425 52.551 54.000 -0.041 0.000 0.879 195 D CB 0.817 41.635 40.800 0.031 0.000 1.163 195 D HN -0.031 nan 8.370 nan 0.000 0.472 196 P HA -0.155 nan 4.420 nan 0.000 0.219 196 P C 0.907 178.247 177.300 0.068 0.000 1.146 196 P CA 0.741 63.823 63.100 -0.031 0.000 0.808 196 P CB 0.208 31.878 31.700 -0.050 0.000 0.779 197 S N -1.006 114.732 115.700 0.064 0.000 2.339 197 S HA -0.032 4.336 4.470 -0.171 0.000 0.213 197 S C 1.304 175.984 174.600 0.134 0.000 1.033 197 S CA 0.833 59.085 58.200 0.086 0.000 0.950 197 S CB -0.763 62.469 63.200 0.053 0.000 0.893 197 S HN -0.075 nan 8.310 nan 0.000 0.492 198 D N 1.355 121.836 120.400 0.134 0.000 2.342 198 D HA 0.337 4.875 4.640 -0.171 0.000 0.221 198 D C 0.475 176.931 176.300 0.260 0.000 1.101 198 D CA 0.176 54.283 54.000 0.177 0.000 0.837 198 D CB 0.374 41.260 40.800 0.144 0.000 0.938 198 D HN 0.433 nan 8.370 nan 0.000 0.508 199 G N 0.292 109.255 108.800 0.272 0.000 2.489 199 G HA2 0.610 4.467 3.960 -0.171 0.000 0.327 199 G HA3 0.610 4.467 3.960 -0.171 0.000 0.327 199 G C -0.740 174.431 174.900 0.453 0.000 1.189 199 G CA -0.724 44.569 45.100 0.322 0.000 0.962 199 G HN 0.089 nan 8.290 nan 0.000 0.486 200 F N -1.741 118.347 119.950 0.231 0.000 2.745 200 F HA 0.758 5.187 4.527 -0.164 0.000 0.316 200 F C -1.423 174.366 175.800 -0.019 0.000 1.155 200 F CA -1.494 56.547 58.000 0.069 0.000 0.937 200 F CB 1.642 40.726 39.000 0.140 0.000 1.361 200 F HN 0.409 nan 8.300 nan 0.000 0.472 201 V N 2.695 122.680 119.914 0.118 0.000 2.409 201 V HA 0.414 4.431 4.120 -0.171 0.000 0.290 201 V C -0.931 175.332 176.094 0.282 0.000 1.017 201 V CA -0.530 61.785 62.300 0.024 0.000 0.841 201 V CB 1.287 33.049 31.823 -0.102 0.000 1.003 201 V HN 0.783 nan 8.190 nan 0.000 0.426 202 L N 6.384 127.811 121.223 0.339 0.000 2.305 202 L HA 0.708 4.945 4.340 -0.171 0.000 0.281 202 L C -0.530 176.456 176.870 0.194 0.000 1.085 202 L CA 0.419 55.452 54.840 0.321 0.000 0.813 202 L CB 0.852 43.131 42.059 0.366 0.000 1.157 202 L HN 0.693 nan 8.230 nan 0.000 0.436 203 I N 5.771 126.442 120.570 0.169 0.000 2.785 203 I HA 0.454 4.522 4.170 -0.171 0.000 0.293 203 I C -2.644 173.564 176.117 0.151 0.000 1.446 203 I CA -1.897 59.491 61.300 0.147 0.000 1.028 203 I CB 2.718 40.789 38.000 0.118 0.000 1.349 203 I HN 0.462 nan 8.210 nan 0.000 0.438 204 P HA 0.096 nan 4.420 nan 0.000 0.271 204 P C -1.210 176.127 177.300 0.063 0.000 1.216 204 P CA 0.022 63.252 63.100 0.218 0.000 0.776 204 P CB 0.464 32.339 31.700 0.290 0.000 0.881 205 D N 2.411 122.748 120.400 -0.105 0.000 2.424 205 D HA -0.049 4.488 4.640 -0.171 0.000 0.244 205 D C 1.295 177.512 176.300 -0.137 0.000 1.134 205 D CA -0.329 53.485 54.000 -0.310 0.000 0.881 205 D CB 0.754 40.870 40.800 -1.140 0.000 1.191 205 D HN 0.183 nan 8.370 nan 0.000 0.445 206 L N 5.523 126.664 121.223 -0.137 0.000 2.151 206 L HA -0.234 4.004 4.340 -0.171 0.000 0.215 206 L C 1.959 178.810 176.870 -0.032 0.000 1.084 206 L CA 1.989 56.765 54.840 -0.106 0.000 0.764 206 L CB -1.197 40.750 42.059 -0.188 0.000 0.891 206 L HN 0.418 nan 8.230 nan 0.000 0.435 207 K N -0.679 119.732 120.400 0.019 0.000 2.160 207 K HA -0.228 3.989 4.320 -0.171 0.000 0.206 207 K C 0.295 177.036 176.600 0.235 0.000 1.047 207 K CA 1.045 57.431 56.287 0.165 0.000 0.930 207 K CB -0.533 32.188 32.500 0.370 0.000 0.720 207 K HN 0.523 nan 8.250 nan 0.000 0.450 208 W N 2.323 123.610 121.300 -0.023 0.000 2.332 208 W HA 0.228 4.790 4.660 -0.163 0.000 0.306 208 W C 0.357 176.843 176.519 -0.055 0.000 1.149 208 W CA -1.321 56.005 57.345 -0.031 0.000 1.271 208 W CB -0.210 29.229 29.460 -0.035 0.000 1.243 208 W HN 0.340 nan 8.180 nan 0.000 0.459 209 N N 3.060 121.671 118.700 -0.148 0.000 2.521 209 N HA -0.130 4.507 4.740 -0.171 0.000 0.188 209 N C 0.115 175.261 175.510 -0.607 0.000 1.146 209 N CA 0.566 53.434 53.050 -0.303 0.000 0.893 209 N CB -0.019 38.375 38.487 -0.155 0.000 0.975 209 N HN 0.702 nan 8.380 nan 0.000 0.451 210 Q N -1.500 117.470 119.800 -1.385 0.000 2.460 210 Q HA -0.178 4.059 4.340 -0.171 0.000 0.248 210 Q C 0.176 175.802 176.000 -0.622 0.000 0.847 210 Q CA 0.713 55.513 55.803 -1.673 0.000 1.214 210 Q CB -1.202 26.821 28.738 -1.192 0.000 1.523 210 Q HN 0.493 nan 8.270 nan 0.000 0.602 211 Q N 0.041 119.646 119.800 -0.325 0.000 2.356 211 Q HA 0.056 4.294 4.340 -0.171 0.000 0.205 211 Q C 0.361 176.371 176.000 0.018 0.000 0.901 211 Q CA 0.814 56.550 55.803 -0.112 0.000 0.938 211 Q CB 0.729 29.414 28.738 -0.087 0.000 1.081 211 Q HN 0.604 nan 8.270 nan 0.000 0.517 212 Q N -1.353 118.526 119.800 0.132 0.000 2.527 212 Q HA 0.198 4.435 4.340 -0.171 0.000 0.280 212 Q C -0.184 175.997 176.000 0.301 0.000 0.977 212 Q CA -0.393 55.520 55.803 0.183 0.000 0.837 212 Q CB 0.352 29.164 28.738 0.124 0.000 1.454 212 Q HN 0.042 nan 8.270 nan 0.000 0.387 213 L N 0.739 122.075 121.223 0.188 0.000 2.492 213 L HA -0.043 4.195 4.340 -0.171 0.000 0.223 213 L C 1.057 177.918 176.870 -0.015 0.000 1.132 213 L CA 0.565 55.468 54.840 0.104 0.000 0.850 213 L CB -0.040 42.068 42.059 0.082 0.000 0.966 213 L HN 0.604 nan 8.230 nan 0.000 0.454 214 D N 0.791 121.198 120.400 0.012 0.000 2.123 214 D HA -0.186 4.352 4.640 -0.171 0.000 0.196 214 D C 0.956 177.143 176.300 -0.187 0.000 0.992 214 D CA 1.516 55.502 54.000 -0.023 0.000 0.833 214 D CB -0.123 40.693 40.800 0.026 0.000 0.954 214 D HN 0.507 nan 8.370 nan 0.000 0.455 215 D N 0.389 120.559 120.400 -0.383 0.000 2.643 215 D HA 0.017 4.555 4.640 -0.171 0.000 0.244 215 D C 0.637 176.262 176.300 -1.125 0.000 1.257 215 D CA -0.470 52.909 54.000 -1.035 0.000 0.831 215 D CB -0.726 39.414 40.800 -1.099 0.000 1.043 215 D HN 0.148 nan 8.370 nan 0.000 0.488 216 L N 1.006 121.649 121.223 -0.966 0.000 2.559 216 L HA 0.100 4.338 4.340 -0.171 0.000 0.274 216 L C -1.173 175.117 176.870 -0.968 0.000 1.205 216 L CA 0.130 54.026 54.840 -1.575 0.000 0.907 216 L CB 0.164 41.679 42.059 -0.906 0.000 1.153 216 L HN 0.247 nan 8.230 nan 0.000 0.490 217 Y N 6.014 125.558 120.300 -1.261 0.000 2.294 217 Y HA 0.408 4.861 4.550 -0.163 0.000 0.329 217 Y C -1.662 174.197 175.900 -0.068 0.000 1.135 217 Y CA -1.343 56.545 58.100 -0.353 0.000 1.213 217 Y CB 0.916 39.322 38.460 -0.091 0.000 1.141 217 Y HN 0.521 nan 8.280 nan 0.000 0.446 218 L N 6.432 127.786 121.223 0.218 0.000 2.322 218 L HA 0.622 4.860 4.340 -0.171 0.000 0.269 218 L C -0.186 176.840 176.870 0.260 0.000 1.012 218 L CA -0.922 54.020 54.840 0.170 0.000 0.815 218 L CB 1.881 44.010 42.059 0.117 0.000 1.295 218 L HN 0.501 nan 8.230 nan 0.000 0.438 219 I N -0.744 119.924 120.570 0.163 0.000 2.562 219 I HA 0.908 4.976 4.170 -0.171 0.000 0.301 219 I C -0.417 175.844 176.117 0.239 0.000 1.003 219 I CA -0.974 60.443 61.300 0.196 0.000 1.127 219 I CB 2.019 40.112 38.000 0.154 0.000 1.304 219 I HN 0.585 nan 8.210 nan 0.000 0.446 220 A N 6.933 129.914 122.820 0.269 0.000 2.267 220 A HA 0.747 4.965 4.320 -0.171 0.000 0.315 220 A C -0.571 177.147 177.584 0.222 0.000 1.297 220 A CA -0.489 51.710 52.037 0.270 0.000 0.865 220 A CB 0.283 19.400 19.000 0.196 0.000 1.165 220 A HN 0.716 nan 8.150 nan 0.000 0.513 221 I N 3.302 124.019 120.570 0.244 0.000 2.339 221 I HA 0.227 4.295 4.170 -0.171 0.000 0.290 221 I C 0.562 176.804 176.117 0.209 0.000 0.994 221 I CA -0.582 60.837 61.300 0.199 0.000 1.191 221 I CB 1.334 39.370 38.000 0.059 0.000 1.343 221 I HN 0.818 nan 8.210 nan 0.000 0.458 222 C N 4.661 124.134 119.300 0.289 0.000 2.601 222 C HA 0.250 4.607 4.460 -0.171 0.000 0.409 222 C C 1.776 176.943 174.990 0.295 0.000 1.293 222 C CA -0.454 58.741 59.018 0.294 0.000 2.101 222 C CB 0.415 28.296 27.740 0.234 0.000 2.639 222 C HN 0.778 nan 8.230 nan 0.000 0.592 223 H N 0.699 119.920 119.070 0.251 0.000 2.389 223 H HA 0.015 4.469 4.556 -0.170 0.000 0.299 223 H C 1.305 176.736 175.328 0.171 0.000 1.081 223 H CA 1.503 57.651 56.048 0.167 0.000 1.345 223 H CB -0.009 29.807 29.762 0.089 0.000 1.393 223 H HN 0.679 nan 8.280 nan 0.000 0.520 224 R N 1.861 122.523 120.500 0.270 0.000 2.421 224 R HA 0.045 4.283 4.340 -0.171 0.000 0.305 224 R C -0.259 176.089 176.300 0.081 0.000 1.039 224 R CA -0.166 56.028 56.100 0.157 0.000 1.003 224 R CB 0.429 30.810 30.300 0.136 0.000 0.959 224 R HN 0.065 nan 8.270 nan 0.000 0.427 225 R N 1.570 122.113 120.500 0.071 0.000 2.583 225 R HA 0.303 4.540 4.340 -0.171 0.000 0.268 225 R C 0.895 177.190 176.300 -0.007 0.000 1.101 225 R CA 0.712 56.834 56.100 0.038 0.000 1.180 225 R CB 0.816 31.132 30.300 0.028 0.000 1.128 225 R HN 0.904 nan 8.270 nan 0.000 0.568 226 G N 0.171 108.974 108.800 0.004 0.000 2.143 226 G HA2 -0.242 3.615 3.960 -0.171 0.000 0.249 226 G HA3 -0.242 3.615 3.960 -0.171 0.000 0.249 226 G C -0.252 174.644 174.900 -0.005 0.000 0.981 226 G CA -0.017 45.096 45.100 0.022 0.000 0.665 226 G HN 0.352 nan 8.290 nan 0.000 0.528 227 I N 0.464 120.978 120.570 -0.093 0.000 2.503 227 I HA 0.440 4.508 4.170 -0.171 0.000 0.277 227 I C 1.312 177.382 176.117 -0.077 0.000 1.078 227 I CA -0.652 60.581 61.300 -0.113 0.000 1.184 227 I CB 1.199 39.080 38.000 -0.198 0.000 1.353 227 I HN 0.047 nan 8.210 nan 0.000 0.490 228 R N 1.944 122.470 120.500 0.045 0.000 2.090 228 R HA 0.065 4.303 4.340 -0.171 0.000 0.228 228 R C 0.753 177.180 176.300 0.211 0.000 1.110 228 R CA 1.081 57.296 56.100 0.190 0.000 0.973 228 R CB 0.081 30.540 30.300 0.265 0.000 0.869 228 R HN 0.741 nan 8.270 nan 0.000 0.440 229 S N -2.468 113.294 115.700 0.103 0.000 2.694 229 S HA 0.066 4.434 4.470 -0.171 0.000 0.273 229 S C 0.333 174.854 174.600 -0.132 0.000 1.180 229 S CA -0.862 57.371 58.200 0.056 0.000 0.864 229 S CB 0.160 63.522 63.200 0.270 0.000 1.198 229 S HN -0.057 nan 8.310 nan 0.000 0.499 230 L N 1.468 122.546 121.223 -0.241 0.000 2.103 230 L HA -0.030 4.208 4.340 -0.171 0.000 0.215 230 L C 2.650 179.225 176.870 -0.492 0.000 1.080 230 L CA 1.870 56.386 54.840 -0.541 0.000 0.764 230 L CB -0.858 40.706 42.059 -0.825 0.000 0.890 230 L HN 0.670 nan 8.230 nan 0.000 0.435 231 R N -0.381 119.848 120.500 -0.452 0.000 2.193 231 R HA -0.109 4.128 4.340 -0.171 0.000 0.229 231 R C 1.510 177.697 176.300 -0.189 0.000 1.110 231 R CA 1.135 56.974 56.100 -0.436 0.000 0.988 231 R CB -0.816 28.945 30.300 -0.898 0.000 0.871 231 R HN 0.520 nan 8.270 nan 0.000 0.458 232 D N 0.165 120.480 120.400 -0.142 0.000 2.349 232 D HA 0.059 4.596 4.640 -0.171 0.000 0.215 232 D C 0.493 176.732 176.300 -0.103 0.000 1.016 232 D CA 0.133 54.091 54.000 -0.071 0.000 0.870 232 D CB 0.378 41.130 40.800 -0.080 0.000 0.917 232 D HN 0.107 nan 8.370 nan 0.000 0.524 233 L N 1.250 122.378 121.223 -0.159 0.000 2.380 233 L HA 0.199 4.436 4.340 -0.171 0.000 0.273 233 L C 0.949 177.919 176.870 0.167 0.000 1.138 233 L CA 0.152 54.934 54.840 -0.096 0.000 0.832 233 L CB 1.112 43.059 42.059 -0.186 0.000 1.124 233 L HN -0.031 nan 8.230 nan 0.000 0.454 234 T N -0.915 113.858 114.554 0.365 0.000 2.778 234 T HA 0.383 4.631 4.350 -0.171 0.000 0.293 234 T C -2.396 172.407 174.700 0.171 0.000 1.144 234 T CA -1.597 60.637 62.100 0.223 0.000 1.010 234 T CB 1.739 70.702 68.868 0.159 0.000 1.325 234 T HN 0.163 nan 8.240 nan 0.000 0.515 235 P HA -0.062 nan 4.420 nan 0.000 0.220 235 P C 1.280 178.575 177.300 -0.007 0.000 1.144 235 P CA 0.935 64.063 63.100 0.046 0.000 0.800 235 P CB 0.085 31.803 31.700 0.030 0.000 0.772 236 E N -0.875 119.270 120.200 -0.092 0.000 2.160 236 E HA -0.229 4.018 4.350 -0.171 0.000 0.195 236 E C 0.860 177.292 176.600 -0.279 0.000 0.991 236 E CA 1.134 57.389 56.400 -0.243 0.000 0.810 236 E CB -0.203 29.232 29.700 -0.442 0.000 0.742 236 E HN 0.474 nan 8.360 nan 0.000 0.466 237 H N -0.786 118.299 119.070 0.025 0.000 2.551 237 H HA 0.143 4.598 4.556 -0.169 0.000 0.271 237 H C 1.712 177.053 175.328 0.022 0.000 0.984 237 H CA -0.135 55.926 56.048 0.022 0.000 1.164 237 H CB 0.267 30.031 29.762 0.003 0.000 1.437 237 H HN 0.097 nan 8.280 nan 0.000 0.550 238 L N 1.000 122.283 121.223 0.100 0.000 2.043 238 L HA -0.152 4.085 4.340 -0.171 0.000 0.212 238 L C -0.504 176.413 176.870 0.079 0.000 1.075 238 L CA 1.348 56.233 54.840 0.075 0.000 0.752 238 L CB -1.045 41.048 42.059 0.057 0.000 0.891 238 L HN 0.322 nan 8.230 nan 0.000 0.432 239 P HA -0.164 nan 4.420 nan 0.000 0.217 239 P C 1.716 179.092 177.300 0.128 0.000 1.151 239 P CA 0.894 64.054 63.100 0.100 0.000 0.828 239 P CB 0.036 31.787 31.700 0.085 0.000 0.788 240 L N -0.751 120.553 121.223 0.135 0.000 2.046 240 L HA -0.135 4.103 4.340 -0.171 0.000 0.208 240 L C 2.154 179.076 176.870 0.086 0.000 1.077 240 L CA 1.838 56.773 54.840 0.158 0.000 0.747 240 L CB -1.424 40.740 42.059 0.175 0.000 0.896 240 L HN -0.154 nan 8.230 nan 0.000 0.432 241 L N -0.901 120.349 121.223 0.044 0.000 2.027 241 L HA -0.156 4.082 4.340 -0.171 0.000 0.206 241 L C 2.803 179.633 176.870 -0.066 0.000 1.074 241 L CA 1.278 56.094 54.840 -0.039 0.000 0.745 241 L CB -0.598 41.438 42.059 -0.038 0.000 0.898 241 L HN 0.200 nan 8.230 nan 0.000 0.433 242 R N -0.014 120.484 120.500 -0.003 0.000 2.091 242 R HA -0.145 4.093 4.340 -0.171 0.000 0.238 242 R C 2.163 178.500 176.300 0.061 0.000 1.136 242 R CA 1.415 57.517 56.100 0.004 0.000 0.959 242 R CB -0.496 29.902 30.300 0.162 0.000 0.856 242 R HN 0.441 nan 8.270 nan 0.000 0.437 243 N N 1.008 119.796 118.700 0.147 0.000 2.043 243 N HA -0.167 4.470 4.740 -0.171 0.000 0.193 243 N C 1.924 177.530 175.510 0.159 0.000 1.037 243 N CA 1.380 54.595 53.050 0.276 0.000 0.851 243 N CB -0.326 38.416 38.487 0.426 0.000 1.027 243 N HN 0.209 nan 8.380 nan 0.000 0.422 244 I N 1.022 121.476 120.570 -0.194 0.000 2.208 244 I HA -0.230 3.837 4.170 -0.171 0.000 0.245 244 I C 2.429 178.473 176.117 -0.122 0.000 1.097 244 I CA 0.733 61.684 61.300 -0.581 0.000 1.363 244 I CB -0.165 37.510 38.000 -0.543 0.000 1.051 244 I HN 0.156 nan 8.210 nan 0.000 0.413 245 L N 0.182 121.306 121.223 -0.165 0.000 1.988 245 L HA -0.262 3.975 4.340 -0.171 0.000 0.207 245 L C 2.597 179.400 176.870 -0.112 0.000 1.071 245 L CA 2.102 56.819 54.840 -0.206 0.000 0.744 245 L CB -0.515 41.273 42.059 -0.451 0.000 0.893 245 L HN 0.329 nan 8.230 nan 0.000 0.433 246 H N -1.100 118.016 119.070 0.076 0.000 2.294 246 H HA -0.096 4.359 4.556 -0.168 0.000 0.306 246 H C 2.296 177.648 175.328 0.040 0.000 1.065 246 H CA 1.248 57.334 56.048 0.064 0.000 1.343 246 H CB -0.032 29.764 29.762 0.056 0.000 1.396 246 H HN 0.335 nan 8.280 nan 0.000 0.506 247 Q N 0.308 120.211 119.800 0.172 0.000 2.181 247 Q HA -0.122 4.115 4.340 -0.171 0.000 0.205 247 Q C 2.542 178.444 176.000 -0.162 0.000 0.980 247 Q CA 1.114 56.906 55.803 -0.019 0.000 0.862 247 Q CB -0.138 28.655 28.738 0.092 0.000 0.905 247 Q HN 0.580 nan 8.270 nan 0.000 0.429 248 G N 0.724 109.540 108.800 0.027 0.000 2.404 248 G HA2 -0.263 3.594 3.960 -0.171 0.000 0.215 248 G HA3 -0.263 3.594 3.960 -0.171 0.000 0.215 248 G C 1.264 176.045 174.900 -0.199 0.000 1.174 248 G CA 0.400 45.408 45.100 -0.154 0.000 0.780 248 G HN 0.269 nan 8.290 nan 0.000 0.537 249 Q N -0.413 119.429 119.800 0.070 0.000 2.172 249 Q HA -0.059 4.178 4.340 -0.171 0.000 0.200 249 Q C 2.404 178.424 176.000 0.034 0.000 0.964 249 Q CA 1.165 57.035 55.803 0.112 0.000 0.855 249 Q CB -0.013 28.838 28.738 0.189 0.000 0.918 249 Q HN 0.473 nan 8.270 nan 0.000 0.444 250 E N 0.871 121.065 120.200 -0.010 0.000 2.106 250 E HA -0.129 4.119 4.350 -0.171 0.000 0.192 250 E C 1.667 178.220 176.600 -0.079 0.000 0.984 250 E CA 1.307 57.684 56.400 -0.037 0.000 0.806 250 E CB -0.136 29.533 29.700 -0.053 0.000 0.750 250 E HN 0.318 nan 8.360 nan 0.000 0.458 251 A N 0.511 123.232 122.820 -0.165 0.000 1.898 251 A HA -0.091 4.127 4.320 -0.171 0.000 0.216 251 A C 2.344 179.921 177.584 -0.012 0.000 1.181 251 A CA 1.386 53.344 52.037 -0.131 0.000 0.620 251 A CB -0.671 18.206 19.000 -0.204 0.000 0.819 251 A HN 0.341 nan 8.150 nan 0.000 0.442 252 I N -0.355 120.229 120.570 0.023 0.000 2.361 252 I HA -0.241 3.826 4.170 -0.171 0.000 0.251 252 I C 2.473 178.683 176.117 0.154 0.000 1.133 252 I CA 0.887 62.293 61.300 0.177 0.000 1.413 252 I CB -0.225 37.840 38.000 0.107 0.000 1.073 252 I HN 0.366 nan 8.210 nan 0.000 0.424 253 L N 0.274 121.539 121.223 0.069 0.000 1.994 253 L HA -0.247 3.990 4.340 -0.171 0.000 0.208 253 L C 2.680 179.568 176.870 0.030 0.000 1.071 253 L CA 1.675 56.545 54.840 0.050 0.000 0.745 253 L CB -0.315 41.764 42.059 0.033 0.000 0.892 253 L HN 0.336 nan 8.230 nan 0.000 0.431 254 Q N -0.804 118.998 119.800 0.003 0.000 2.187 254 Q HA -0.169 4.069 4.340 -0.171 0.000 0.199 254 Q C 2.132 178.096 176.000 -0.060 0.000 0.957 254 Q CA 0.956 56.747 55.803 -0.020 0.000 0.857 254 Q CB -0.215 28.511 28.738 -0.020 0.000 0.929 254 Q HN 0.321 nan 8.270 nan 0.000 0.453 255 R N 0.107 120.542 120.500 -0.108 0.000 2.052 255 R HA -0.055 4.183 4.340 -0.171 0.000 0.226 255 R C 1.114 177.198 176.300 -0.361 0.000 1.145 255 R CA 1.483 57.391 56.100 -0.320 0.000 0.952 255 R CB -0.458 29.526 30.300 -0.526 0.000 0.847 255 R HN 0.238 nan 8.270 nan 0.000 0.431 256 Y N 0.462 120.791 120.300 0.048 0.000 2.507 256 Y HA 0.402 4.851 4.550 -0.169 0.000 0.254 256 Y C -0.049 175.864 175.900 0.023 0.000 1.171 256 Y CA -0.413 57.722 58.100 0.059 0.000 1.238 256 Y CB 0.510 39.031 38.460 0.102 0.000 1.148 256 Y HN -0.085 nan 8.280 nan 0.000 0.525 257 R N 0.292 120.855 120.500 0.105 0.000 3.422 257 R HA -0.233 4.004 4.340 -0.171 0.000 0.267 257 R C -0.472 175.835 176.300 0.012 0.000 1.074 257 R CA 0.753 56.881 56.100 0.046 0.000 0.718 257 R CB -2.060 28.257 30.300 0.029 0.000 1.157 257 R HN 0.487 nan 8.270 nan 0.000 0.440 258 M N 0.952 120.575 119.600 0.037 0.000 2.078 258 M HA 0.267 4.644 4.480 -0.171 0.000 0.320 258 M C -0.266 176.030 176.300 -0.006 0.000 0.969 258 M CA -0.384 54.890 55.300 -0.042 0.000 0.929 258 M CB 1.113 33.721 32.600 0.013 0.000 1.504 258 M HN -0.043 nan 8.290 nan 0.000 0.419 259 K N 2.560 122.930 120.400 -0.050 0.000 2.258 259 K HA 0.269 4.487 4.320 -0.171 0.000 0.264 259 K C 1.219 177.921 176.600 0.171 0.000 1.007 259 K CA 0.273 56.614 56.287 0.090 0.000 0.941 259 K CB 0.610 33.197 32.500 0.146 0.000 0.966 259 K HN 0.937 nan 8.250 nan 0.000 0.480 260 G N 1.914 110.801 108.800 0.145 0.000 2.475 260 G HA2 -0.292 3.565 3.960 -0.171 0.000 0.220 260 G HA3 -0.292 3.565 3.960 -0.171 0.000 0.220 260 G C 0.902 175.886 174.900 0.141 0.000 1.125 260 G CA 1.238 46.425 45.100 0.144 0.000 0.755 260 G HN 0.868 nan 8.290 nan 0.000 0.565 261 D N -0.558 119.932 120.400 0.150 0.000 2.352 261 D HA 0.014 4.552 4.640 -0.171 0.000 0.232 261 D C 1.142 177.466 176.300 0.039 0.000 1.055 261 D CA 0.318 54.368 54.000 0.084 0.000 0.891 261 D CB -0.540 40.288 40.800 0.046 0.000 0.897 261 D HN 0.388 nan 8.370 nan 0.000 0.529 262 H N -0.824 118.272 119.070 0.043 0.000 2.586 262 H HA 0.433 4.887 4.556 -0.170 0.000 0.273 262 H C -0.046 175.307 175.328 0.042 0.000 0.997 262 H CA -0.191 55.880 56.048 0.038 0.000 1.177 262 H CB 0.488 30.273 29.762 0.039 0.000 1.471 262 H HN 0.067 nan 8.280 nan 0.000 0.538 263 L N 0.757 122.072 121.223 0.153 0.000 2.334 263 L HA 0.444 4.681 4.340 -0.171 0.000 0.276 263 L C 0.096 177.014 176.870 0.079 0.000 1.014 263 L CA -0.849 54.066 54.840 0.125 0.000 0.815 263 L CB 2.199 44.357 42.059 0.165 0.000 1.268 263 L HN 0.044 nan 8.230 nan 0.000 0.428 264 R N 2.663 123.212 120.500 0.081 0.000 2.246 264 R HA 0.554 4.792 4.340 -0.171 0.000 0.332 264 R C -1.700 174.671 176.300 0.119 0.000 0.974 264 R CA -0.461 55.686 56.100 0.078 0.000 0.837 264 R CB 1.309 31.639 30.300 0.051 0.000 1.145 264 R HN 0.428 nan 8.270 nan 0.000 0.467 265 V N 7.051 126.964 119.914 -0.002 0.000 2.357 265 V HA 0.412 4.429 4.120 -0.171 0.000 0.284 265 V C -0.878 175.139 176.094 -0.128 0.000 1.018 265 V CA -0.546 61.597 62.300 -0.261 0.000 0.841 265 V CB 0.595 32.129 31.823 -0.483 0.000 0.991 265 V HN 0.777 nan 8.190 nan 0.000 0.437 266 Y N 3.833 123.967 120.300 -0.277 0.000 2.715 266 Y HA 0.917 5.383 4.550 -0.140 0.000 0.331 266 Y C -1.533 174.280 175.900 -0.146 0.000 1.197 266 Y CA -1.755 56.233 58.100 -0.187 0.000 1.079 266 Y CB 1.467 39.831 38.460 -0.160 0.000 1.298 266 Y HN 0.322 nan 8.280 nan 0.000 0.477 267 L N 1.107 122.374 121.223 0.074 0.000 2.354 267 L HA 0.464 4.702 4.340 -0.171 0.000 0.269 267 L C -0.690 176.297 176.870 0.194 0.000 1.005 267 L CA -0.601 54.236 54.840 -0.006 0.000 0.819 267 L CB 1.954 43.945 42.059 -0.112 0.000 1.311 267 L HN 0.771 nan 8.230 nan 0.000 0.423 268 H N 1.191 120.303 119.070 0.070 0.000 2.582 268 H HA 0.367 4.812 4.556 -0.185 0.000 0.345 268 H C -1.504 173.900 175.328 0.126 0.000 1.104 268 H CA -0.215 55.879 56.048 0.078 0.000 1.390 268 H CB 1.110 30.868 29.762 -0.006 0.000 1.461 268 H HN 0.482 nan 8.280 nan 0.000 0.551 269 Y N 3.024 123.426 120.300 0.171 0.000 2.330 269 Y HA 0.223 4.662 4.550 -0.185 0.000 0.324 269 Y C -1.397 174.480 175.900 -0.038 0.000 1.093 269 Y CA -0.748 57.341 58.100 -0.018 0.000 1.103 269 Y CB 0.752 39.150 38.460 -0.104 0.000 1.183 269 Y HN 0.482 nan 8.280 nan 0.000 0.433 270 L N 8.052 128.872 121.223 -0.672 0.000 2.439 270 L HA 0.352 4.589 4.340 -0.171 0.000 0.269 270 L C -1.932 174.710 176.870 -0.380 0.000 1.179 270 L CA -1.735 52.568 54.840 -0.895 0.000 0.828 270 L CB 0.509 42.109 42.059 -0.764 0.000 1.106 270 L HN 0.480 nan 8.230 nan 0.000 0.467 271 P HA 0.133 nan 4.420 nan 0.000 0.276 271 P C -0.185 176.935 177.300 -0.300 0.000 1.252 271 P CA -0.463 62.503 63.100 -0.222 0.000 0.802 271 P CB 1.105 32.644 31.700 -0.269 0.000 1.035 272 S N -0.516 115.126 115.700 -0.097 0.000 2.470 272 S HA 0.056 4.424 4.470 -0.171 0.000 0.225 272 S C 0.290 174.950 174.600 0.100 0.000 1.006 272 S CA 0.757 58.990 58.200 0.056 0.000 0.934 272 S CB -0.646 62.743 63.200 0.315 0.000 0.778 272 S HN 0.624 nan 8.310 nan 0.000 0.517 273 Y N -2.666 117.592 120.300 -0.070 0.000 2.534 273 Y HA 0.606 5.057 4.550 -0.164 0.000 0.345 273 Y C -1.207 174.568 175.900 -0.209 0.000 1.031 273 Y CA -1.693 56.356 58.100 -0.085 0.000 1.022 273 Y CB 0.490 38.974 38.460 0.039 0.000 1.292 273 Y HN -0.113 nan 8.280 nan 0.000 0.459 274 Y N 1.837 122.238 120.300 0.168 0.000 2.880 274 Y HA 0.297 4.746 4.550 -0.169 0.000 0.386 274 Y C -0.336 175.660 175.900 0.161 0.000 1.172 274 Y CA -0.186 57.984 58.100 0.118 0.000 1.770 274 Y CB -0.184 38.331 38.460 0.091 0.000 1.809 274 Y HN 0.760 nan 8.280 nan 0.000 0.472 275 H N 0.153 119.298 119.070 0.126 0.000 2.924 275 H HA 0.317 4.770 4.556 -0.172 0.000 0.333 275 H C -0.874 174.548 175.328 0.157 0.000 0.979 275 H CA -1.212 54.914 56.048 0.131 0.000 1.326 275 H CB 0.878 30.695 29.762 0.092 0.000 1.600 275 H HN 0.298 nan 8.280 nan 0.000 0.520 276 L N 5.644 126.924 121.223 0.096 0.000 2.693 276 L HA -0.012 4.226 4.340 -0.171 0.000 0.292 276 L C -0.579 176.469 176.870 0.297 0.000 1.243 276 L CA 1.448 56.354 54.840 0.110 0.000 0.903 276 L CB -0.418 41.604 42.059 -0.060 0.000 1.160 276 L HN 0.953 nan 8.230 nan 0.000 0.496 277 H N 1.424 120.464 119.070 -0.049 0.000 3.112 277 H HA 0.693 5.151 4.556 -0.163 0.000 0.347 277 H C -1.608 173.593 175.328 -0.211 0.000 1.188 277 H CA -1.414 54.594 56.048 -0.066 0.000 1.240 277 H CB 0.640 30.397 29.762 -0.009 0.000 1.920 277 H HN 0.294 nan 8.280 nan 0.000 0.535 278 V N 2.541 122.305 119.914 -0.251 0.000 2.581 278 V HA 0.269 4.286 4.120 -0.171 0.000 0.303 278 V C -0.183 175.661 176.094 -0.418 0.000 1.041 278 V CA -0.786 61.285 62.300 -0.381 0.000 0.907 278 V CB 1.585 33.210 31.823 -0.329 0.000 0.994 278 V HN 0.825 nan 8.190 nan 0.000 0.442 279 H N 3.673 122.406 119.070 -0.561 0.000 2.519 279 H HA 0.422 4.879 4.556 -0.164 0.000 0.316 279 H C -1.363 173.639 175.328 -0.542 0.000 1.065 279 H CA -0.275 55.487 56.048 -0.478 0.000 1.264 279 H CB 1.227 30.366 29.762 -1.037 0.000 1.413 279 H HN 0.446 nan 8.280 nan 0.000 0.465 280 F N 2.241 122.177 119.950 -0.024 0.000 2.385 280 F HA 0.231 4.664 4.527 -0.156 0.000 0.360 280 F C 0.736 176.558 175.800 0.037 0.000 1.122 280 F CA -0.507 57.488 58.000 -0.008 0.000 1.090 280 F CB 1.691 40.699 39.000 0.012 0.000 1.150 280 F HN 0.409 nan 8.300 nan 0.000 0.472 281 T N 0.134 114.779 114.554 0.152 0.000 2.903 281 T HA 0.801 5.048 4.350 -0.171 0.000 0.299 281 T C -0.459 174.302 174.700 0.102 0.000 1.093 281 T CA -1.171 61.000 62.100 0.118 0.000 1.002 281 T CB 1.643 70.594 68.868 0.138 0.000 1.127 281 T HN 0.723 nan 8.240 nan 0.000 0.488 282 A N 2.512 125.373 122.820 0.067 0.000 2.524 282 A HA 0.388 4.606 4.320 -0.171 0.000 0.250 282 A C 1.465 179.118 177.584 0.115 0.000 1.078 282 A CA -0.546 51.538 52.037 0.077 0.000 0.761 282 A CB -0.331 18.690 19.000 0.035 0.000 1.012 282 A HN 1.111 nan 8.150 nan 0.000 0.500 283 L N 3.700 124.973 121.223 0.084 0.000 2.081 283 L HA -0.106 4.132 4.340 -0.171 0.000 0.212 283 L C 2.062 178.952 176.870 0.033 0.000 1.080 283 L CA 2.735 57.598 54.840 0.038 0.000 0.754 283 L CB -0.685 41.377 42.059 0.006 0.000 0.893 283 L HN 0.732 nan 8.230 nan 0.000 0.433 284 G N -2.075 106.766 108.800 0.069 0.000 3.026 284 G HA2 -0.077 3.781 3.960 -0.171 0.000 0.208 284 G HA3 -0.077 3.781 3.960 -0.171 0.000 0.208 284 G C 0.352 175.342 174.900 0.150 0.000 1.169 284 G CA -0.232 44.914 45.100 0.077 0.000 0.788 284 G HN 0.353 nan 8.290 nan 0.000 0.533 285 F N 1.128 121.059 119.950 -0.032 0.000 2.404 285 F HA 0.426 4.856 4.527 -0.161 0.000 0.354 285 F C 0.068 175.836 175.800 -0.055 0.000 1.122 285 F CA -1.227 56.749 58.000 -0.040 0.000 1.080 285 F CB 1.133 40.094 39.000 -0.066 0.000 1.131 285 F HN -0.002 nan 8.300 nan 0.000 0.471 286 E N 5.779 125.773 120.200 -0.343 0.000 1.774 286 E HA 0.207 4.455 4.350 -0.171 0.000 0.265 286 E C 0.100 176.148 176.600 -0.919 0.000 1.207 286 E CA -0.347 55.775 56.400 -0.464 0.000 1.054 286 E CB 0.275 29.833 29.700 -0.237 0.000 1.074 286 E HN 0.624 nan 8.360 nan 0.000 0.433 287 A N 4.052 126.276 122.820 -0.993 0.000 2.296 287 A HA 0.370 4.588 4.320 -0.171 0.000 0.264 287 A C -2.162 175.136 177.584 -0.477 0.000 1.097 287 A CA -1.406 49.992 52.037 -1.065 0.000 0.811 287 A CB 0.023 18.681 19.000 -0.569 0.000 1.072 287 A HN 0.256 nan 8.150 nan 0.000 0.495 288 P HA 0.319 nan 4.420 nan 0.000 0.271 288 P C 0.599 177.942 177.300 0.071 0.000 1.233 288 P CA 1.464 64.545 63.100 -0.032 0.000 0.764 288 P CB 0.551 32.343 31.700 0.152 0.000 0.825 289 G N 3.072 111.826 108.800 -0.077 0.000 2.176 289 G HA2 -0.282 3.576 3.960 -0.171 0.000 0.252 289 G HA3 -0.282 3.576 3.960 -0.171 0.000 0.252 289 G C 0.778 175.600 174.900 -0.129 0.000 1.024 289 G CA 0.465 45.477 45.100 -0.148 0.000 0.755 289 G HN 0.579 nan 8.290 nan 0.000 0.507 290 S N -0.910 114.592 115.700 -0.329 0.000 2.593 290 S HA 0.465 4.833 4.470 -0.171 0.000 0.217 290 S C 1.491 175.833 174.600 -0.430 0.000 0.966 290 S CA 0.646 58.452 58.200 -0.655 0.000 0.914 290 S CB 0.620 63.437 63.200 -0.639 0.000 0.776 290 S HN 1.565 nan 8.310 nan 0.000 0.523 291 G N 0.872 109.503 108.800 -0.282 0.000 2.544 291 G HA2 0.349 4.206 3.960 -0.171 0.000 0.242 291 G HA3 0.349 4.206 3.960 -0.171 0.000 0.242 291 G C 0.833 175.611 174.900 -0.203 0.000 1.247 291 G CA -0.263 44.712 45.100 -0.209 0.000 0.840 291 G HN 0.194 nan 8.290 nan 0.000 0.578 292 V N 1.097 120.909 119.914 -0.170 0.000 2.469 292 V HA -0.140 3.877 4.120 -0.171 0.000 0.251 292 V C 2.650 178.658 176.094 -0.144 0.000 1.064 292 V CA 2.567 64.768 62.300 -0.166 0.000 1.066 292 V CB -0.342 31.409 31.823 -0.120 0.000 0.667 292 V HN 0.905 nan 8.190 nan 0.000 0.461 293 E N 0.133 120.277 120.200 -0.093 0.000 2.515 293 E HA -0.232 4.015 4.350 -0.171 0.000 0.201 293 E C 1.908 178.516 176.600 0.014 0.000 1.071 293 E CA 1.263 57.645 56.400 -0.030 0.000 0.880 293 E CB -0.077 29.610 29.700 -0.021 0.000 0.828 293 E HN 0.697 nan 8.360 nan 0.000 0.540 294 R N -0.476 119.989 120.500 -0.059 0.000 2.773 294 R HA 0.269 4.507 4.340 -0.171 0.000 0.196 294 R C -0.136 176.177 176.300 0.022 0.000 0.938 294 R CA 0.633 56.740 56.100 0.012 0.000 1.265 294 R CB 0.710 30.966 30.300 -0.073 0.000 1.668 294 R HN 0.079 nan 8.270 nan 0.000 0.583 295 A N 1.491 124.212 122.820 -0.165 0.000 2.309 295 A HA 0.477 4.695 4.320 -0.171 0.000 0.298 295 A C -1.205 176.182 177.584 -0.328 0.000 1.165 295 A CA -0.268 51.681 52.037 -0.145 0.000 0.821 295 A CB 0.304 19.031 19.000 -0.455 0.000 1.102 295 A HN 0.384 nan 8.150 nan 0.000 0.500 296 H N 2.889 122.000 119.070 0.068 0.000 2.727 296 H HA 0.280 4.821 4.556 -0.024 0.000 0.330 296 H C -0.842 174.503 175.328 0.029 0.000 0.986 296 H CA -0.461 55.612 56.048 0.042 0.000 1.251 296 H CB 1.274 31.055 29.762 0.032 0.000 1.493 296 H HN 0.558 nan 8.280 nan 0.000 0.515 297 L N 3.841 125.113 121.223 0.082 0.000 2.499 297 L HA -0.059 4.179 4.340 -0.171 0.000 0.273 297 L C 2.032 178.902 176.870 0.000 0.000 1.195 297 L CA 0.095 54.955 54.840 0.034 0.000 0.882 297 L CB 0.918 42.976 42.059 -0.001 0.000 1.133 297 L HN 0.543 nan 8.230 nan 0.000 0.483 298 L N 3.476 124.659 121.223 -0.066 0.000 2.012 298 L HA -0.253 3.984 4.340 -0.171 0.000 0.210 298 L C 2.546 179.360 176.870 -0.093 0.000 1.073 298 L CA 1.837 56.603 54.840 -0.123 0.000 0.748 298 L CB -0.115 41.810 42.059 -0.223 0.000 0.891 298 L HN 0.927 nan 8.230 nan 0.000 0.431 299 A N -0.378 122.392 122.820 -0.082 0.000 1.917 299 A HA -0.281 3.936 4.320 -0.171 0.000 0.219 299 A C 2.047 179.615 177.584 -0.027 0.000 1.182 299 A CA 2.082 54.087 52.037 -0.054 0.000 0.633 299 A CB -0.612 18.368 19.000 -0.033 0.000 0.819 299 A HN 0.626 nan 8.150 nan 0.000 0.448 300 E N -0.499 119.693 120.200 -0.013 0.000 2.150 300 E HA -0.093 4.154 4.350 -0.171 0.000 0.193 300 E C 2.001 178.609 176.600 0.013 0.000 0.985 300 E CA 1.157 57.558 56.400 0.001 0.000 0.814 300 E CB -0.230 29.484 29.700 0.024 0.000 0.752 300 E HN 0.455 nan 8.360 nan 0.000 0.466 301 V N 1.586 121.519 119.914 0.031 0.000 2.407 301 V HA -0.247 3.770 4.120 -0.171 0.000 0.248 301 V C 2.230 178.351 176.094 0.045 0.000 1.055 301 V CA 1.367 63.710 62.300 0.071 0.000 1.049 301 V CB -0.384 31.380 31.823 -0.098 0.000 0.662 301 V HN 0.237 nan 8.190 nan 0.000 0.455 302 I N 0.006 120.571 120.570 -0.008 0.000 2.113 302 I HA -0.241 3.827 4.170 -0.171 0.000 0.238 302 I C 2.561 178.677 176.117 -0.002 0.000 1.070 302 I CA 1.793 63.092 61.300 -0.002 0.000 1.332 302 I CB -0.474 37.518 38.000 -0.013 0.000 1.044 302 I HN 0.325 nan 8.210 nan 0.000 0.402 303 E N 0.708 120.899 120.200 -0.014 0.000 2.204 303 E HA -0.202 4.046 4.350 -0.171 0.000 0.195 303 E C 1.826 178.387 176.600 -0.065 0.000 0.990 303 E CA 0.870 57.256 56.400 -0.023 0.000 0.821 303 E CB -0.129 29.561 29.700 -0.016 0.000 0.750 303 E HN 0.440 nan 8.360 nan 0.000 0.477 304 N N 0.900 119.519 118.700 -0.135 0.000 2.039 304 N HA -0.130 4.508 4.740 -0.171 0.000 0.193 304 N C 1.921 177.318 175.510 -0.188 0.000 1.044 304 N CA 0.953 53.801 53.050 -0.337 0.000 0.847 304 N CB -0.427 37.553 38.487 -0.845 0.000 1.030 304 N HN 0.124 nan 8.380 nan 0.000 0.422 305 L N 1.417 122.600 121.223 -0.067 0.000 2.081 305 L HA -0.183 4.055 4.340 -0.171 0.000 0.212 305 L C 2.062 178.944 176.870 0.021 0.000 1.080 305 L CA 1.261 56.119 54.840 0.030 0.000 0.754 305 L CB -0.445 41.666 42.059 0.085 0.000 0.893 305 L HN 0.274 nan 8.230 nan 0.000 0.433 306 E N -0.751 119.453 120.200 0.007 0.000 2.106 306 E HA -0.200 4.048 4.350 -0.171 0.000 0.192 306 E C 2.251 178.856 176.600 0.009 0.000 0.984 306 E CA 1.533 57.941 56.400 0.012 0.000 0.806 306 E CB -0.161 29.547 29.700 0.012 0.000 0.750 306 E HN 0.554 nan 8.360 nan 0.000 0.458 307 C N 0.587 119.886 119.300 -0.002 0.000 2.495 307 C HA 0.020 4.378 4.460 -0.171 0.000 0.275 307 C C 0.758 175.761 174.990 0.022 0.000 1.392 307 C CA -0.022 58.999 59.018 0.007 0.000 1.766 307 C CB -0.293 27.447 27.740 0.000 0.000 1.933 307 C HN 0.317 nan 8.230 nan 0.000 0.519 308 D N -1.332 119.087 120.400 0.032 0.000 2.445 308 D HA 0.203 4.740 4.640 -0.171 0.000 0.236 308 D C -2.060 174.276 176.300 0.060 0.000 1.315 308 D CA -1.043 52.987 54.000 0.051 0.000 0.924 308 D CB 0.729 41.585 40.800 0.093 0.000 1.447 308 D HN -0.126 nan 8.370 nan 0.000 0.532 309 P HA -0.116 nan 4.420 nan 0.000 0.217 309 P C 1.136 178.477 177.300 0.068 0.000 1.151 309 P CA 0.906 64.039 63.100 0.055 0.000 0.849 309 P CB 0.259 31.983 31.700 0.039 0.000 0.787 310 R N -2.165 118.363 120.500 0.047 0.000 2.313 310 R HA -0.026 4.212 4.340 -0.171 0.000 0.199 310 R C 1.867 178.176 176.300 0.015 0.000 0.958 310 R CA 0.148 56.269 56.100 0.035 0.000 1.047 310 R CB -0.798 29.508 30.300 0.010 0.000 0.955 310 R HN 0.384 nan 8.270 nan 0.000 0.481 311 H N 0.156 119.165 119.070 -0.102 0.000 2.260 311 H HA -0.258 4.189 4.556 -0.181 0.000 0.288 311 H C 0.922 176.057 175.328 -0.321 0.000 1.094 311 H CA 2.481 58.374 56.048 -0.259 0.000 1.197 311 H CB -0.182 29.338 29.762 -0.403 0.000 1.346 311 H HN 0.220 nan 8.280 nan 0.000 0.486 312 Y N -0.665 119.705 120.300 0.115 0.000 2.529 312 Y HA -0.022 4.411 4.550 -0.194 0.000 0.290 312 Y C 2.050 177.883 175.900 -0.111 0.000 1.177 312 Y CA 0.172 58.253 58.100 -0.032 0.000 1.305 312 Y CB 0.369 38.776 38.460 -0.088 0.000 1.047 312 Y HN 0.346 nan 8.280 nan 0.000 0.522 313 Q N -0.674 119.150 119.800 0.040 0.000 2.349 313 Q HA -0.068 4.169 4.340 -0.171 0.000 0.209 313 Q C 2.183 178.185 176.000 0.004 0.000 0.920 313 Q CA 0.613 56.432 55.803 0.027 0.000 0.901 313 Q CB 0.164 28.937 28.738 0.058 0.000 1.021 313 Q HN 0.445 nan 8.270 nan 0.000 0.519 314 Q N -0.048 119.722 119.800 -0.049 0.000 2.134 314 Q HA 0.035 4.272 4.340 -0.171 0.000 0.195 314 Q C 0.090 176.029 176.000 -0.101 0.000 0.958 314 Q CA 0.255 56.018 55.803 -0.066 0.000 0.840 314 Q CB 0.455 29.140 28.738 -0.089 0.000 0.918 314 Q HN 0.047 nan 8.270 nan 0.000 0.467 315 R N 1.881 122.259 120.500 -0.204 0.000 2.594 315 R HA 0.173 4.411 4.340 -0.171 0.000 0.272 315 R C -0.353 175.883 176.300 -0.107 0.000 1.074 315 R CA 0.172 56.130 56.100 -0.236 0.000 1.105 315 R CB 0.371 30.367 30.300 -0.506 0.000 1.008 315 R HN 0.144 nan 8.270 nan 0.000 0.472 316 T N 3.687 118.203 114.554 -0.063 0.000 2.870 316 T HA 0.310 4.558 4.350 -0.171 0.000 0.300 316 T C 0.501 175.232 174.700 0.053 0.000 0.989 316 T CA -0.169 61.937 62.100 0.011 0.000 1.139 316 T CB 0.384 69.256 68.868 0.007 0.000 0.920 316 T HN 0.205 nan 8.240 nan 0.000 0.537 317 L N 2.889 124.197 121.223 0.142 0.000 2.346 317 L HA 0.500 4.737 4.340 -0.171 0.000 0.274 317 L C 0.267 177.320 176.870 0.305 0.000 1.007 317 L CA -0.928 54.066 54.840 0.258 0.000 0.818 317 L CB 2.037 44.268 42.059 0.288 0.000 1.284 317 L HN 0.584 nan 8.230 nan 0.000 0.424 318 T N 2.601 117.330 114.554 0.292 0.000 2.794 318 T HA 0.732 4.979 4.350 -0.171 0.000 0.280 318 T C -0.666 174.213 174.700 0.297 0.000 0.987 318 T CA -0.364 61.818 62.100 0.135 0.000 0.993 318 T CB 0.839 69.742 68.868 0.060 0.000 0.939 318 T HN 0.403 nan 8.240 nan 0.000 0.449 319 F N -0.238 119.779 119.950 0.113 0.000 2.686 319 F HA 0.858 5.272 4.527 -0.188 0.000 0.311 319 F C -0.485 175.325 175.800 0.016 0.000 1.128 319 F CA -1.941 56.100 58.000 0.069 0.000 0.946 319 F CB 0.610 39.650 39.000 0.067 0.000 1.336 319 F HN 0.643 nan 8.300 nan 0.000 0.457 320 A N 1.659 124.593 122.820 0.190 0.000 2.271 320 A HA 0.860 5.078 4.320 -0.171 0.000 0.288 320 A C -1.082 176.605 177.584 0.172 0.000 1.094 320 A CA -0.606 51.481 52.037 0.084 0.000 0.828 320 A CB 0.804 19.828 19.000 0.042 0.000 1.091 320 A HN 0.836 nan 8.150 nan 0.000 0.493 321 L N 0.194 121.463 121.223 0.077 0.000 2.466 321 L HA 0.430 4.668 4.340 -0.171 0.000 0.258 321 L C -0.186 176.703 176.870 0.032 0.000 0.973 321 L CA -0.820 54.072 54.840 0.086 0.000 0.826 321 L CB 2.336 44.449 42.059 0.091 0.000 1.372 321 L HN 0.863 nan 8.230 nan 0.000 0.409 322 R N 0.645 121.162 120.500 0.027 0.000 2.643 322 R HA 0.276 4.513 4.340 -0.171 0.000 0.270 322 R C 0.914 177.216 176.300 0.003 0.000 1.061 322 R CA 0.352 56.457 56.100 0.009 0.000 1.107 322 R CB 0.615 30.919 30.300 0.006 0.000 0.999 322 R HN 0.784 nan 8.270 nan 0.000 0.460 323 A N 2.113 124.931 122.820 -0.003 0.000 2.015 323 A HA -0.182 4.036 4.320 -0.171 0.000 0.219 323 A C 1.373 178.954 177.584 -0.004 0.000 1.163 323 A CA 1.732 53.766 52.037 -0.007 0.000 0.646 323 A CB -0.530 18.466 19.000 -0.008 0.000 0.806 323 A HN 0.935 nan 8.150 nan 0.000 0.448 324 D N -0.559 119.841 120.400 -0.001 0.000 2.378 324 D HA -0.047 4.490 4.640 -0.171 0.000 0.227 324 D C 0.259 176.563 176.300 0.006 0.000 1.012 324 D CA 0.279 54.280 54.000 0.002 0.000 0.905 324 D CB -0.166 40.635 40.800 0.002 0.000 0.895 324 D HN 0.241 nan 8.370 nan 0.000 0.532 325 D N 0.725 121.128 120.400 0.005 0.000 2.317 325 D HA 0.057 4.595 4.640 -0.171 0.000 0.252 325 D C -1.278 175.011 176.300 -0.020 0.000 1.174 325 D CA -2.015 51.990 54.000 0.008 0.000 0.866 325 D CB 1.725 42.534 40.800 0.015 0.000 1.127 325 D HN -0.020 nan 8.370 nan 0.000 0.467 326 P HA -0.115 nan 4.420 nan 0.000 0.226 326 P C 1.601 178.787 177.300 -0.190 0.000 1.153 326 P CA 0.023 63.093 63.100 -0.049 0.000 0.777 326 P CB 0.435 32.168 31.700 0.054 0.000 0.794 327 L N -0.389 120.627 121.223 -0.344 0.000 2.187 327 L HA -0.125 4.112 4.340 -0.171 0.000 0.213 327 L C 2.170 178.957 176.870 -0.138 0.000 1.100 327 L CA 1.460 56.074 54.840 -0.377 0.000 0.765 327 L CB -1.678 40.205 42.059 -0.294 0.000 0.904 327 L HN -0.112 nan 8.230 nan 0.000 0.437 328 L N 0.222 121.397 121.223 -0.080 0.000 2.005 328 L HA -0.194 4.044 4.340 -0.171 0.000 0.207 328 L C 2.652 179.494 176.870 -0.046 0.000 1.072 328 L CA 2.386 57.198 54.840 -0.046 0.000 0.744 328 L CB -0.911 41.128 42.059 -0.033 0.000 0.895 328 L HN 0.543 nan 8.230 nan 0.000 0.433 329 K N -0.774 119.598 120.400 -0.045 0.000 2.147 329 K HA -0.151 4.066 4.320 -0.171 0.000 0.205 329 K C 1.936 178.516 176.600 -0.033 0.000 1.049 329 K CA 1.782 58.049 56.287 -0.033 0.000 0.936 329 K CB -0.505 31.980 32.500 -0.025 0.000 0.722 329 K HN 0.411 nan 8.250 nan 0.000 0.446 330 L N 0.802 121.996 121.223 -0.050 0.000 2.141 330 L HA -0.077 4.160 4.340 -0.171 0.000 0.209 330 L C 2.368 179.223 176.870 -0.025 0.000 1.094 330 L CA 0.803 55.618 54.840 -0.041 0.000 0.763 330 L CB -0.249 41.767 42.059 -0.071 0.000 0.908 330 L HN 0.191 nan 8.230 nan 0.000 0.437 331 L N -1.313 119.894 121.223 -0.026 0.000 2.202 331 L HA -0.088 4.150 4.340 -0.171 0.000 0.205 331 L C 2.595 179.454 176.870 -0.018 0.000 1.083 331 L CA 0.685 55.520 54.840 -0.008 0.000 0.790 331 L CB -0.282 41.778 42.059 0.001 0.000 0.942 331 L HN 0.246 nan 8.230 nan 0.000 0.452 332 Q N 0.049 119.832 119.800 -0.028 0.000 2.096 332 Q HA -0.246 3.992 4.340 -0.171 0.000 0.204 332 Q C 1.957 177.945 176.000 -0.019 0.000 0.982 332 Q CA 1.802 57.588 55.803 -0.028 0.000 0.850 332 Q CB 0.032 28.753 28.738 -0.029 0.000 0.901 332 Q HN 0.552 nan 8.270 nan 0.000 0.422 333 E N 0.395 120.586 120.200 -0.015 0.000 2.011 333 E HA 0.003 4.251 4.350 -0.171 0.000 0.191 333 E C 0.688 177.284 176.600 -0.006 0.000 0.980 333 E CA 0.428 56.822 56.400 -0.010 0.000 0.814 333 E CB -0.059 29.635 29.700 -0.009 0.000 0.775 333 E HN 0.250 nan 8.360 nan 0.000 0.454 334 A N 0.000 122.818 122.820 -0.003 0.000 2.254 334 A HA 0.000 4.218 4.320 -0.171 0.000 0.244 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486